data_QOSZON_HAR_0_HADPs
_database_code_depnum_ccdc_archive      'CCDC 2263360'
_audit_creation_date               2022-06-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_exptl_special_details
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   1.60
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'STOE IPDS software'
_computing_data_collection         'STOE IPDS software'
_computing_data_reduction          'STOE IPDS software'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max           0.3041
_refine_diff_density_min           -0.6243
_refine_diff_density_rms           0.0658
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     0.8014
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0422
_refine_ls_R_factor_gt             0.0319
_refine_ls_restrained_S_all        0.8014
_refine_ls_shift/su_max            0.0008
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0936
_refine_ls_wR_factor_ref           0.1019
_olex2_refinement_description
;
1. Others
 Fixed U11: H1(0) H2(0) H3(0) H4(0) H5(0) H6(0) H7(0) H8(0) H9(0) H10(0)
 H11(0) H12(0) H13(0) H14(0) H15(0) H16(0) H17(0) H18(0) H19(0) H20(0) H21(0)
 H22(0) H23(0) H24(0) H25(0) H26(0) H27(0) H28(0) H29(0) H30(0) H31(0) H32(0)
 Fixed U12: H1(0) H2(0) H3(0) H4(0) H5(0) H6(0) H7(0) H8(0) H9(0) H10(0)
 H11(0) H12(0) H13(0) H14(0) H15(0) H16(0) H17(0) H18(0) H19(0) H20(0) H21(0)
 H22(0) H23(0) H24(0) H25(0) H26(0) H27(0) H28(0) H29(0) H30(0) H31(0) H32(0)
 Fixed U13: H1(0) H2(0) H3(0) H4(0) H5(0) H6(0) H7(0) H8(0) H9(0) H10(0)
 H11(0) H12(0) H13(0) H14(0) H15(0) H16(0) H17(0) H18(0) H19(0) H20(0) H21(0)
 H22(0) H23(0) H24(0) H25(0) H26(0) H27(0) H28(0) H29(0) H30(0) H31(0) H32(0)
 Fixed U22: H1(0) H2(0) H3(0) H4(0) H5(0) H6(0) H7(0) H8(0) H9(0) H10(0)
 H11(0) H12(0) H13(0) H14(0) H15(0) H16(0) H17(0) H18(0) H19(0) H20(0) H21(0)
 H22(0) H23(0) H24(0) H25(0) H26(0) H27(0) H28(0) H29(0) H30(0) H31(0) H32(0)
 Fixed U23: H1(0) H2(0) H3(0) H4(0) H5(0) H6(0) H7(0) H8(0) H9(0) H10(0)
 H11(0) H12(0) H13(0) H14(0) H15(0) H16(0) H17(0) H18(0) H19(0) H20(0) H21(0)
 H22(0) H23(0) H24(0) H25(0) H26(0) H27(0) H28(0) H29(0) H30(0) H31(0) H32(0)
 Fixed U33: H1(0) H2(0) H3(0) H4(0) H5(0) H6(0) H7(0) H8(0) H9(0) H10(0)
 H11(0) H12(0) H13(0) H14(0) H15(0) H16(0) H17(0) H18(0) H19(0) H20(0) H21(0)
 H22(0) H23(0) H24(0) H25(0) H26(0) H27(0) H28(0) H29(0) H30(0) H31(0) H32(0)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.53170(3) 0.83647(3) 0.270663(14) 0.01826(10) Uani 1.000000 .
 P1 P 0.35098(5) 0.72591(5) 0.18540(3) 0.01817(13) Uani 1.000000 .
 P2 P 0.72504(5) 1.00381(5) 0.32211(3) 0.01814(13) Uani 1.000000 .
 O1 O 0.30699(16) 0.79741(15) 0.12202(8) 0.0248(3) Uani 1.000000 .
 O2 O 0.37066(15) 0.59229(15) 0.13044(8) 0.0225(3) Uani 1.000000 .
 O3 O 0.18552(14) 0.66713(15) 0.20476(8) 0.0238(3) Uani 1.000000 .
 O4 O 0.71945(16) 1.12338(16) 0.39188(7) 0.0246(3) Uani 1.000000 .
 O5 O 0.84519(14) 0.95236(15) 0.36186(8) 0.0234(3) Uani 1.000000 .
 O6 O 0.82093(15) 1.10476(15) 0.27657(7) 0.0249(3) Uani 1.000000 .
 O7 O 0.4086(2) 0.8190(2) 0.41020(10) 0.0550(6) Uani 1.000000 .
 O8 O 0.67935(19) 0.6270(2) 0.25563(11) 0.0418(4) Uani 1.000000 .
 C1 C 0.3279(2) 0.9370(2) 0.13019(10) 0.0193(4) Uani 1.000000 .
 C2 C 0.2243(2) 0.9926(2) 0.15933(11) 0.0266(4) Uani 1.000000 .
 C3 C 0.2382(3) 1.1293(3) 0.16007(13) 0.0352(5) Uani 1.000000 .
 C4 C 0.3544(3) 1.2087(2) 0.13205(14) 0.0355(5) Uani 1.000000 .
 C5 C 0.4581(2) 1.1518(2) 0.10370(14) 0.0331(5) Uani 1.000000 .
 C6 C 0.4457(2) 1.0149(2) 0.10267(12) 0.0259(4) Uani 1.000000 .
 C7 C 0.2935(2) 0.5320(2) 0.05758(11) 0.0212(4) Uani 1.000000 .
 C8 C 0.3631(2) 0.5679(2) -0.00192(12) 0.0305(5) Uani 1.000000 .
 C9 C 0.2894(3) 0.5057(3) -0.07511(13) 0.0366(5) Uani 1.000000 .
 C10 C 0.1483(3) 0.4095(3) -0.08806(13) 0.0358(5) Uani 1.000000 .
 C11 C 0.0815(2) 0.3756(3) -0.02752(13) 0.0350(5) Uani 1.000000 .
 C12 C 0.1547(2) 0.4360(2) 0.04595(12) 0.0286(5) Uani 1.000000 .
 C13 C 0.1487(2) 0.5890(2) 0.25694(11) 0.0215(4) Uani 1.000000 .
 C14 C 0.0356(2) 0.6071(3) 0.29576(13) 0.0305(5) Uani 1.000000 .
 C15 C -0.0109(3) 0.5284(3) 0.34682(14) 0.0373(6) Uani 1.000000 .
 C16 C 0.0556(3) 0.4317(3) 0.35967(13) 0.0350(5) Uani 1.000000 .
 C17 C 0.1685(2) 0.4153(2) 0.32059(13) 0.0324(5) Uani 1.000000 .
 C18 C 0.2154(2) 0.4926(2) 0.26883(12) 0.0266(5) Uani 1.000000 .
 C19 C 0.6711(2) 1.2346(2) 0.38990(11) 0.0215(4) Uani 1.000000 .
 C20 C 0.7001(2) 1.3327(2) 0.45794(11) 0.0263(5) Uani 1.000000 .
 C21 C 0.6533(3) 1.4475(3) 0.46202(13) 0.0327(5) Uani 1.000000 .
 C22 C 0.5791(3) 1.4643(3) 0.39836(14) 0.0328(5) Uani 1.000000 .
 C23 C 0.5525(2) 1.3660(2) 0.33054(13) 0.0299(5) Uani 1.000000 .
 C24 C 0.5985(2) 1.2505(2) 0.32548(11) 0.0255(4) Uani 1.000000 .
 C25 C 0.9896(2) 1.0352(2) 0.39223(11) 0.0234(4) Uani 1.000000 .
 C26 C 1.0997(2) 1.0143(3) 0.35234(14) 0.0343(5) Uani 1.000000 .
 C27 C 1.2459(3) 1.0862(3) 0.38411(18) 0.0462(7) Uani 1.000000 .
 C28 C 1.2801(3) 1.1769(3) 0.45547(17) 0.0440(7) Uani 1.000000 .
 C29 C 1.1671(3) 1.1960(3) 0.49418(14) 0.0383(6) Uani 1.000000 .
 C30 C 1.0205(2) 1.1257(2) 0.46302(12) 0.0285(5) Uani 1.000000 .
 C31 C 0.8280(2) 1.0854(2) 0.20076(11) 0.0202(4) Uani 1.000000 .
 C32 C 0.8358(2) 0.9624(2) 0.15663(11) 0.0244(4) Uani 1.000000 .
 C33 C 0.8455(2) 0.9526(3) 0.08083(12) 0.0307(5) Uani 1.000000 .
 C34 C 0.8500(2) 1.0633(3) 0.04955(12) 0.0324(5) Uani 1.000000 .
 C35 C 0.8441(2) 1.1862(3) 0.09481(12) 0.0297(5) Uani 1.000000 .
 C36 C 0.8334(2) 1.1978(2) 0.17086(12) 0.0246(4) Uani 1.000000 .
 C37 C 0.4561(2) 0.8229(3) 0.35579(12) 0.0312(5) Uani 1.000000 .
 C38 C 0.6196(2) 0.7076(2) 0.26262(11) 0.0259(5) Uani 1.000000 .
 H1 H 0.468(2) 0.952(2) 0.2700(11) 0.000000 Uani 1.000000 .
 H2 H 0.587(2) 0.872(2) 0.2013(10) 0.000000 Uani 1.000000 .
 H3 H 0.1347(19) 0.9311(19) 0.1791(10) 0.000000 Uani 1.000000 .
 H4 H 0.1504(19) 1.171(2) 0.1796(10) 0.000000 Uani 1.000000 .
 H5 H 0.3641(18) 1.309(2) 0.1308(10) 0.000000 Uani 1.000000 .
 H6 H 0.5495(19) 1.2121(19) 0.0796(10) 0.000000 Uani 1.000000 .
 H7 H 0.5250(19) 0.969(2) 0.0788(10) 0.000000 Uani 1.000000 .
 H8 H 0.4752(19) 0.647(2) 0.0107(10) 0.000000 Uani 1.000000 .
 H9 H 0.3474(19) 0.5273(19) -0.1218(10) 0.000000 Uani 1.000000 .
 H10 H 0.0889(19) 0.359(2) -0.1464(10) 0.000000 Uani 1.000000 .
 H11 H -0.0332(19) 0.298(2) -0.0357(10) 0.000000 Uani 1.000000 .
 H12 H 0.1045(19) 0.4113(19) 0.0924(10) 0.000000 Uani 1.000000 .
 H13 H -0.0139(19) 0.681(2) 0.2836(10) 0.000000 Uani 1.000000 .
 H14 H -0.1020(19) 0.5346(19) 0.3745(10) 0.000000 Uani 1.000000 .
 H15 H 0.0095(19) 0.367(2) 0.3993(10) 0.000000 Uani 1.000000 .
 H16 H 0.2172(19) 0.339(2) 0.3301(10) 0.000000 Uani 1.000000 .
 H17 H 0.3027(19) 0.478(2) 0.2381(10) 0.000000 Uani 1.000000 .
 H18 H 0.7598(19) 1.3167(19) 0.5057(10) 0.000000 Uani 1.000000 .
 H19 H 0.6836(18) 1.5182(19) 0.5148(10) 0.000000 Uani 1.000000 .
 H20 H 0.5483(18) 1.552(2) 0.4036(9) 0.000000 Uani 1.000000 .
 H21 H 0.4947(19) 1.380(2) 0.2793(10) 0.000000 Uani 1.000000 .
 H22 H 0.5747(19) 1.173(2) 0.2690(10) 0.000000 Uani 1.000000 .
 H23 H 1.0631(19) 0.942(2) 0.2930(10) 0.000000 Uani 1.000000 .
 H24 H 1.3347(19) 1.069(2) 0.3524(10) 0.000000 Uani 1.000000 .
 H25 H 1.3979(19) 1.234(2) 0.4796(10) 0.000000 Uani 1.000000 .
 H26 H 1.1951(19) 1.2666(19) 0.5486(10) 0.000000 Uani 1.000000 .
 H27 H 0.9308(19) 1.141(2) 0.4928(10) 0.000000 Uani 1.000000 .
 H28 H 0.8373(19) 0.876(2) 0.1821(10) 0.000000 Uani 1.000000 .
 H29 H 0.8505(19) 0.859(2) 0.0472(10) 0.000000 Uani 1.000000 .
 H30 H 0.8446(19) 1.0461(19) -0.0112(10) 0.000000 Uani 1.000000 .
 H31 H 0.8416(19) 1.2661(19) 0.0686(10) 0.000000 Uani 1.000000 .
 H32 H 0.8322(19) 1.297(2) 0.2077(10) 0.000000 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1012(7) . ?
 Fe1 P2 2.1191(7) . ?
 Fe1 C37 1.793(2) . ?
 Fe1 C38 1.781(2) . ?
 Fe1 H1 1.514(19) . ?
 Fe1 H2 1.499(18) . ?
 P1 O1 1.6030(14) . ?
 P1 O2 1.6122(16) . ?
 P1 O3 1.6266(14) . ?
 P2 O4 1.6073(15) . ?
 P2 O5 1.6011(14) . ?
 P2 O6 1.6064(14) . ?
 O1 C1 1.384(2) . ?
 O2 C7 1.395(2) . ?
 O3 C13 1.387(2) . ?
 O4 C19 1.380(3) . ?
 O5 C25 1.395(2) . ?
 O6 C31 1.376(2) . ?
 O7 C37 1.137(3) . ?
 O8 C38 1.145(3) . ?
 C1 C2 1.387(3) . ?
 C1 C6 1.386(3) . ?
 C2 C3 1.390(3) . ?
 C2 H3 1.052(18) . ?
 C3 C4 1.388(4) . ?
 C3 H4 1.114(19) . ?
 C4 C5 1.390(4) . ?
 C4 H5 1.024(19) . ?
 C5 C6 1.394(3) . ?
 C5 H6 1.105(18) . ?
 C6 H7 1.091(19) . ?
 C7 C8 1.388(3) . ?
 C7 C12 1.379(3) . ?
 C8 C9 1.392(3) . ?
 C8 H8 1.119(18) . ?
 C9 C10 1.394(4) . ?
 C9 H9 1.088(18) . ?
 C10 C11 1.387(4) . ?
 C10 H10 1.112(17) . ?
 C11 C12 1.393(3) . ?
 C11 H11 1.134(18) . ?
 C12 H12 1.057(18) . ?
 C13 C14 1.388(3) . ?
 C13 C18 1.389(3) . ?
 C14 C15 1.389(3) . ?
 C14 H13 1.071(19) . ?
 C15 C16 1.396(4) . ?
 C15 H14 1.062(18) . ?
 C16 C17 1.385(4) . ?
 C16 H15 1.123(18) . ?
 C17 C18 1.391(3) . ?
 C17 H16 1.075(19) . ?
 C18 H17 1.081(18) . ?
 C19 C20 1.387(3) . ?
 C19 C24 1.392(3) . ?
 C20 C21 1.392(3) . ?
 C20 H18 1.080(17) . ?
 C21 C22 1.392(3) . ?
 C21 H19 1.046(18) . ?
 C22 C23 1.388(3) . ?
 C22 H20 1.035(19) . ?
 C23 C24 1.393(3) . ?
 C23 H21 1.112(17) . ?
 C24 H22 1.132(19) . ?
 C25 C26 1.382(3) . ?
 C25 C30 1.388(3) . ?
 C26 C27 1.392(3) . ?
 C26 H23 1.146(18) . ?
 C27 C28 1.395(4) . ?
 C27 H24 1.110(18) . ?
 C28 C29 1.389(4) . ?
 C28 H25 1.115(17) . ?
 C29 C30 1.391(3) . ?
 C29 H26 1.069(18) . ?
 C30 H27 1.093(18) . ?
 C31 C32 1.393(3) . ?
 C31 C36 1.386(3) . ?
 C32 C33 1.388(3) . ?
 C32 H28 1.105(19) . ?
 C33 C34 1.387(3) . ?
 C33 H29 1.06(2) . ?
 C34 C35 1.394(4) . ?
 C34 H30 1.088(17) . ?
 C35 C36 1.393(3) . ?
 C35 H31 1.052(18) . ?
 C36 H32 1.11(2) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.36(2) . . ?
 C37 Fe1 P1 103.54(7) . . ?
 C37 Fe1 P2 95.95(7) . . ?
 C38 Fe1 P1 97.56(7) . . ?
 C38 Fe1 P2 94.95(7) . . ?
 C38 Fe1 C37 100.73(11) . . ?
 H1 Fe1 P1 82.3(7) . . ?
 H1 Fe1 P2 82.5(7) . . ?
 H1 Fe1 C37 86.3(7) . . ?
 H1 Fe1 C38 172.7(7) . . ?
 H2 Fe1 P1 76.9(7) . . ?
 H2 Fe1 P2 80.8(7) . . ?
 H2 Fe1 C37 169.2(8) . . ?
 H2 Fe1 C38 89.9(8) . . ?
 H2 Fe1 H1 83.0(11) . . ?
 O1 P1 Fe1 120.10(6) . . ?
 O2 P1 Fe1 113.99(5) . . ?
 O2 P1 O1 98.11(8) . . ?
 O3 P1 Fe1 121.58(6) . . ?
 O3 P1 O1 95.79(7) . . ?
 O3 P1 O2 103.21(8) . . ?
 O4 P2 Fe1 120.25(6) . . ?
 O5 P2 Fe1 111.50(6) . . ?
 O5 P2 O4 98.98(8) . . ?
 O6 P2 Fe1 123.04(5) . . ?
 O6 P2 O4 96.68(8) . . ?
 O6 P2 O5 102.49(8) . . ?
 C1 O1 P1 126.70(12) . . ?
 C7 O2 P1 123.71(13) . . ?
 C13 O3 P1 124.36(12) . . ?
 C19 O4 P2 127.98(12) . . ?
 C25 O5 P2 124.78(13) . . ?
 C31 O6 P2 130.45(13) . . ?
 C2 C1 O1 119.53(18) . . ?
 C6 C1 O1 118.60(18) . . ?
 C6 C1 C2 121.61(19) . . ?
 C3 C2 C1 119.1(2) . . ?
 H3 C2 C1 120.4(10) . . ?
 H3 C2 C3 120.5(10) . . ?
 C4 C3 C2 120.3(2) . . ?
 H4 C3 C2 118.9(10) . . ?
 H4 C3 C4 120.7(10) . . ?
 C5 C4 C3 119.9(2) . . ?
 H5 C4 C3 121.0(10) . . ?
 H5 C4 C5 119.1(10) . . ?
 C6 C5 C4 120.5(2) . . ?
 H6 C5 C4 121.1(10) . . ?
 H6 C5 C6 118.4(10) . . ?
 C5 C6 C1 118.6(2) . . ?
 H7 C6 C1 120.8(10) . . ?
 H7 C6 C5 120.6(10) . . ?
 C8 C7 O2 117.94(17) . . ?
 C12 C7 O2 120.20(18) . . ?
 C12 C7 C8 121.81(19) . . ?
 C9 C8 C7 118.7(2) . . ?
 H8 C8 C7 118.9(9) . . ?
 H8 C8 C9 122.4(9) . . ?
 C10 C9 C8 120.4(2) . . ?
 H9 C9 C8 118.6(9) . . ?
 H9 C9 C10 120.8(9) . . ?
 C11 C10 C9 119.7(2) . . ?
 H10 C10 C9 120.7(9) . . ?
 H10 C10 C11 119.6(9) . . ?
 C12 C11 C10 120.5(2) . . ?
 H11 C11 C10 121.8(9) . . ?
 H11 C11 C12 117.7(9) . . ?
 C11 C12 C7 118.9(2) . . ?
 H12 C12 C7 120.0(9) . . ?
 H12 C12 C11 121.0(9) . . ?
 C14 C13 O3 116.57(19) . . ?
 C18 C13 O3 123.01(18) . . ?
 C18 C13 C14 120.37(19) . . ?
 C15 C14 C13 119.7(2) . . ?
 H13 C14 C13 117.5(10) . . ?
 H13 C14 C15 122.8(10) . . ?
 C16 C15 C14 120.6(2) . . ?
 H14 C15 C14 121.6(10) . . ?
 H14 C15 C16 117.7(10) . . ?
 C17 C16 C15 118.9(2) . . ?
 H15 C16 C15 117.4(10) . . ?
 H15 C16 C17 123.6(10) . . ?
 C18 C17 C16 121.1(2) . . ?
 H16 C17 C16 118.2(10) . . ?
 H16 C17 C18 120.7(10) . . ?
 C17 C18 C13 119.3(2) . . ?
 H17 C18 C13 120.1(10) . . ?
 H17 C18 C17 120.6(10) . . ?
 C20 C19 O4 115.05(17) . . ?
 C24 C19 O4 123.92(18) . . ?
 C24 C19 C20 121.0(2) . . ?
 C21 C20 C19 119.4(2) . . ?
 H18 C20 C19 117.9(10) . . ?
 H18 C20 C21 122.8(10) . . ?
 C22 C21 C20 120.4(2) . . ?
 H19 C21 C20 114.2(10) . . ?
 H19 C21 C22 125.4(10) . . ?
 C23 C22 C21 119.5(2) . . ?
 H20 C22 C21 117.8(9) . . ?
 H20 C22 C23 122.6(9) . . ?
 C24 C23 C22 120.8(2) . . ?
 H21 C23 C22 119.8(10) . . ?
 H21 C23 C24 119.4(10) . . ?
 C23 C24 C19 118.86(19) . . ?
 H22 C24 C19 122.8(10) . . ?
 H22 C24 C23 118.4(10) . . ?
 C26 C25 O5 117.50(19) . . ?
 C30 C25 O5 120.36(19) . . ?
 C30 C25 C26 121.90(19) . . ?
 C27 C26 C25 119.0(2) . . ?
 H23 C26 C25 116.7(9) . . ?
 H23 C26 C27 124.2(9) . . ?
 C28 C27 C26 120.2(2) . . ?
 H24 C27 C26 119.2(10) . . ?
 H24 C27 C28 120.5(9) . . ?
 C29 C28 C27 119.4(2) . . ?
 H25 C28 C27 118.9(10) . . ?
 H25 C28 C29 121.6(10) . . ?
 C30 C29 C28 121.0(2) . . ?
 H26 C29 C28 118.5(10) . . ?
 H26 C29 C30 120.5(10) . . ?
 C29 C30 C25 118.3(2) . . ?
 H27 C30 C25 120.1(9) . . ?
 H27 C30 C29 121.5(9) . . ?
 C32 C31 O6 122.42(18) . . ?
 C36 C31 O6 116.18(19) . . ?
 C36 C31 C32 121.35(19) . . ?
 C33 C32 C31 118.7(2) . . ?
 H28 C32 C31 120.3(10) . . ?
 H28 C32 C33 121.0(10) . . ?
 C34 C33 C32 121.0(2) . . ?
 H29 C33 C32 118.7(10) . . ?
 H29 C33 C34 120.3(9) . . ?
 C35 C34 C33 119.6(2) . . ?
 H30 C34 C33 117.8(10) . . ?
 H30 C34 C35 122.2(10) . . ?
 C36 C35 C34 120.3(2) . . ?
 H31 C35 C34 117.6(10) . . ?
 H31 C35 C36 122.0(10) . . ?
 C35 C36 C31 119.1(2) . . ?
 H32 C36 C31 120.1(9) . . ?
 H32 C36 C35 120.7(9) . . ?
 O7 C37 Fe1 177.7(2) . . ?
 O8 C38 Fe1 177.38(19) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 P1 O1 C1 -29.95(11) . . . . ?
 Fe1 P1 O2 C7 -157.44(12) . . . . ?
 Fe1 P1 O3 C13 -50.70(12) . . . . ?
 Fe1 P2 O4 C19 -79.55(11) . . . . ?
 Fe1 P2 O5 C25 171.72(12) . . . . ?
 Fe1 P2 O6 C31 -20.70(12) . . . . ?
 P1 O1 C1 C2 -84.68(17) . . . . ?
 P1 O1 C1 C6 100.97(17) . . . . ?
 P1 O2 C7 C8 97.52(17) . . . . ?
 P1 O2 C7 C12 -84.84(17) . . . . ?
 P1 O3 C13 C14 147.05(17) . . . . ?
 P1 O3 C13 C18 -35.52(18) . . . . ?
 P2 O4 C19 C20 -170.49(17) . . . . ?
 P2 O4 C19 C24 9.41(19) . . . . ?
 P2 O5 C25 C26 -105.51(18) . . . . ?
 P2 O5 C25 C30 80.10(17) . . . . ?
 P2 O6 C31 C32 -44.15(19) . . . . ?
 P2 O6 C31 C36 138.57(18) . . . . ?
 O1 C1 C2 C3 -173.39(17) . . . . ?
 O1 C1 C6 C5 173.35(18) . . . . ?
 O2 C7 C8 C9 178.1(2) . . . . ?
 O2 C7 C12 C11 -178.8(2) . . . . ?
 O3 C13 C14 C15 177.55(19) . . . . ?
 O3 C13 C18 C17 -177.91(19) . . . . ?
 O4 C19 C20 C21 -178.86(17) . . . . ?
 O4 C19 C24 C23 178.9(2) . . . . ?
 O5 C25 C26 C27 -174.3(2) . . . . ?
 O5 C25 C30 C29 173.7(2) . . . . ?
 O6 C31 C32 C33 -178.77(19) . . . . ?
 O6 C31 C36 C35 178.52(17) . . . . ?
 C1 C2 C3 C4 -0.1(2) . . . . ?
 C1 C6 C5 C4 0.2(2) . . . . ?
 C2 C3 C4 C5 -0.5(3) . . . . ?
 C3 C4 C5 C6 0.5(3) . . . . ?
 C7 C8 C9 C10 0.2(3) . . . . ?
 C7 C12 C11 C10 1.2(3) . . . . ?
 C8 C9 C10 C11 -0.2(3) . . . . ?
 C9 C10 C11 C12 -0.6(3) . . . . ?
 C13 C14 C15 C16 0.3(3) . . . . ?
 C13 C18 C17 C16 0.8(2) . . . . ?
 C14 C15 C16 C17 -0.1(3) . . . . ?
 C15 C16 C17 C18 -0.4(3) . . . . ?
 C19 C20 C21 C22 -0.5(2) . . . . ?
 C19 C24 C23 C22 0.4(2) . . . . ?
 C20 C21 C22 C23 -0.3(3) . . . . ?
 C21 C22 C23 C24 0.3(3) . . . . ?
 C25 C26 C27 C28 0.6(3) . . . . ?
 C25 C30 C29 C28 0.3(3) . . . . ?
 C26 C27 C28 C29 -0.7(3) . . . . ?
 C27 C28 C29 C30 0.3(3) . . . . ?
 C31 C32 C33 C34 1.1(2) . . . . ?
 C31 C36 C35 C34 -0.3(2) . . . . ?
 C32 C33 C34 C35 -0.2(2) . . . . ?
 C33 C34 C35 C36 -0.2(2) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_HAR_0_HADPs
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
_vrf_PLAT211_QOSZON_HAR_0_HADPs
;
PROBLEM: ADP of Atom H1        is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE: Refinement was performed with all H ADPs set to 0 in order to
investigate how it changes positions of hydrogen atoms.
;
_vrf_PLAT217_QOSZON_HAR_0_HADPs
;
PROBLEM: Incomplete U(aniso) Data for ...................         H1 Check 
RESPONSE: Refinement was performed with all H ADPs set to 0 in order to
investigate how it changes positions of hydrogen atoms.
;
# end Validation Reply Form
data_QOSZON_HAR
_database_code_depnum_ccdc_archive      'CCDC 2263331'
_audit_creation_date               2022-04-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_exptl_special_details
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   1.60
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'STOE IPDS software'
_computing_data_collection         'STOE IPDS software'
_computing_data_reduction          'STOE IPDS software'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max           0.2077
_refine_diff_density_min           -0.2459
_refine_diff_density_rms           0.0497
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     0.7098
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       720
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0287
_refine_ls_R_factor_gt             0.0188
_refine_ls_restrained_S_all        0.7098
_refine_ls_shift/su_max            0.0003
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0387P)²+0.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0441
_refine_ls_wR_factor_ref           0.0486
_olex2_refinement_description
;
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.531700(18) 0.836461(19) 0.270676(9) 0.01857(5) Uani 1.000000 .
 P1 P 0.35097(3) 0.72595(3) 0.185420(17) 0.01849(7) Uani 1.000000 .
 P2 P 0.72500(3) 1.00382(3) 0.322139(16) 0.01843(7) Uani 1.000000 .
 O1 O 0.30695(9) 0.79743(9) 0.12205(5) 0.0249(2) Uani 1.000000 .
 O2 O 0.37093(9) 0.59221(9) 0.13042(5) 0.02306(19) Uani 1.000000 .
 O3 O 0.18561(9) 0.66714(9) 0.20473(5) 0.02385(19) Uani 1.000000 .
 O4 O 0.71935(9) 1.12333(9) 0.39185(4) 0.02491(19) Uani 1.000000 .
 O5 O 0.84519(9) 0.95249(9) 0.36180(5) 0.02383(19) Uani 1.000000 .
 O6 O 0.82086(9) 1.10483(9) 0.27664(4) 0.0251(2) Uani 1.000000 .
 O7 O 0.40859(13) 0.81930(15) 0.41022(6) 0.0555(3) Uani 1.000000 .
 O8 O 0.67923(12) 0.62711(12) 0.25559(6) 0.0420(3) Uani 1.000000 .
 C1 C 0.32776(12) 0.93697(13) 0.13014(6) 0.0199(2) Uani 1.000000 .
 C2 C 0.22444(15) 0.99258(15) 0.15932(7) 0.0273(3) Uani 1.000000 .
 C3 C 0.23790(17) 1.12932(17) 0.15992(8) 0.0354(3) Uani 1.000000 .
 C4 C 0.35461(17) 1.20907(17) 0.13207(9) 0.0360(3) Uani 1.000000 .
 C5 C 0.45835(16) 1.15169(15) 0.10376(8) 0.0332(3) Uani 1.000000 .
 C6 C 0.44562(14) 1.01497(15) 0.10274(8) 0.0262(3) Uani 1.000000 .
 C7 C 0.29354(13) 0.53190(13) 0.05766(7) 0.0216(3) Uani 1.000000 .
 C8 C 0.36313(16) 0.56782(16) -0.00193(8) 0.0310(3) Uani 1.000000 .
 C9 C 0.28950(18) 0.50550(16) -0.07511(8) 0.0373(3) Uani 1.000000 .
 C10 C 0.14816(17) 0.40975(16) -0.08811(8) 0.0358(3) Uani 1.000000 .
 C11 C 0.08159(16) 0.37553(16) -0.02757(8) 0.0355(3) Uani 1.000000 .
 C12 C 0.15454(15) 0.43570(15) 0.04597(8) 0.0292(3) Uani 1.000000 .
 C13 C 0.14880(12) 0.58912(13) 0.25703(7) 0.0215(3) Uani 1.000000 .
 C14 C 0.03546(14) 0.60736(17) 0.29570(8) 0.0303(3) Uani 1.000000 .
 C15 C -0.01101(16) 0.52836(18) 0.34676(8) 0.0372(3) Uani 1.000000 .
 C16 C 0.05554(16) 0.43227(17) 0.35968(8) 0.0349(3) Uani 1.000000 .
 C17 C 0.16844(15) 0.41499(16) 0.32058(8) 0.0324(3) Uani 1.000000 .
 C18 C 0.21571(14) 0.49274(15) 0.26873(8) 0.0270(3) Uani 1.000000 .
 C19 C 0.67137(12) 1.23480(13) 0.38984(7) 0.0214(3) Uani 1.000000 .
 C20 C 0.70011(14) 1.33291(14) 0.45794(7) 0.0264(3) Uani 1.000000 .
 C21 C 0.65349(16) 1.44771(16) 0.46203(8) 0.0323(3) Uani 1.000000 .
 C22 C 0.57917(16) 1.46453(17) 0.39845(8) 0.0337(3) Uani 1.000000 .
 C23 C 0.55266(15) 1.36615(15) 0.33055(8) 0.0303(3) Uani 1.000000 .
 C24 C 0.59872(14) 1.25051(15) 0.32544(7) 0.0259(3) Uani 1.000000 .
 C25 C 0.98949(13) 1.03523(13) 0.39226(7) 0.0233(3) Uani 1.000000 .
 C26 C 1.09982(15) 1.01457(17) 0.35244(9) 0.0343(3) Uani 1.000000 .
 C27 C 1.24576(17) 1.08623(19) 0.38418(11) 0.0459(4) Uani 1.000000 .
 C28 C 1.27969(16) 1.17640(17) 0.45518(10) 0.0442(4) Uani 1.000000 .
 C29 C 1.16712(16) 1.19615(16) 0.49417(9) 0.0380(4) Uani 1.000000 .
 C30 C 1.02041(16) 1.12556(15) 0.46288(8) 0.0286(3) Uani 1.000000 .
 C31 C 0.82803(12) 1.08540(13) 0.20076(6) 0.0203(3) Uani 1.000000 .
 C32 C 0.83575(13) 0.96238(15) 0.15671(7) 0.0246(3) Uani 1.000000 .
 C33 C 0.84568(14) 0.95245(17) 0.08078(8) 0.0307(3) Uani 1.000000 .
 C34 C 0.84995(14) 1.06359(17) 0.04960(8) 0.0321(3) Uani 1.000000 .
 C35 C 0.84397(14) 1.18623(16) 0.09476(8) 0.0296(3) Uani 1.000000 .
 C36 C 0.83327(13) 1.19797(16) 0.17087(8) 0.0253(3) Uani 1.000000 .
 C37 C 0.45601(14) 0.82302(15) 0.35562(7) 0.0314(3) Uani 1.000000 .
 C38 C 0.61936(14) 0.70733(14) 0.26258(7) 0.0264(3) Uani 1.000000 .
 H1 H 0.4673(18) 0.9519(18) 0.2688(9) 0.040(5) Uiso 1.000000 .
 H2 H 0.5855(18) 0.8741(18) 0.2010(9) 0.040(5) Uiso 1.000000 .
 H3 H 0.134(2) 0.928(2) 0.1806(12) 0.060(6) Uani 1.000000 .
 H4 H 0.153(2) 1.174(2) 0.1811(12) 0.066(6) Uani 1.000000 .
 H5 H 0.364(2) 1.316(2) 0.1313(13) 0.068(7) Uani 1.000000 .
 H6 H 0.550(2) 1.215(2) 0.0813(13) 0.071(7) Uani 1.000000 .
 H7 H 0.527(2) 0.970(2) 0.0792(12) 0.060(6) Uani 1.000000 .
 H8 H 0.475(2) 0.644(2) 0.0110(10) 0.059(6) Uani 1.000000 .
 H9 H 0.343(3) 0.529(2) -0.1232(11) 0.083(8) Uani 1.000000 .
 H10 H 0.094(2) 0.364(2) -0.1458(9) 0.064(6) Uani 1.000000 .
 H11 H -0.030(2) 0.301(3) -0.0379(11) 0.082(8) Uani 1.000000 .
 H12 H 0.104(2) 0.407(2) 0.0925(11) 0.057(6) Uani 1.000000 .
 H13 H -0.012(2) 0.685(2) 0.2856(12) 0.064(6) Uani 1.000000 .
 H14 H -0.101(2) 0.540(2) 0.3762(12) 0.068(6) Uani 1.000000 .
 H15 H 0.016(2) 0.370(2) 0.4000(13) 0.071(7) Uani 1.000000 .
 H16 H 0.220(2) 0.338(2) 0.3295(12) 0.062(6) Uani 1.000000 .
 H17 H 0.3003(19) 0.477(2) 0.2355(11) 0.051(5) Uani 1.000000 .
 H18 H 0.7612(19) 1.3172(19) 0.5068(9) 0.043(5) Uani 1.000000 .
 H19 H 0.677(2) 1.521(2) 0.5153(10) 0.068(6) Uani 1.000000 .
 H20 H 0.545(2) 1.555(2) 0.4028(11) 0.064(6) Uani 1.000000 .
 H21 H 0.494(2) 1.3784(19) 0.2807(10) 0.050(5) Uani 1.000000 .
 H22 H 0.574(2) 1.1757(19) 0.2703(9) 0.051(5) Uani 1.000000 .
 H23 H 1.069(2) 0.941(2) 0.2966(11) 0.063(6) Uani 1.000000 .
 H24 H 1.331(2) 1.069(3) 0.3519(16) 0.092(9) Uani 1.000000 .
 H25 H 1.397(2) 1.231(2) 0.4810(13) 0.075(7) Uani 1.000000 .
 H26 H 1.194(2) 1.267(2) 0.5506(11) 0.065(6) Uani 1.000000 .
 H27 H 0.9331(19) 1.142(2) 0.4932(10) 0.048(5) Uani 1.000000 .
 H28 H 0.832(2) 0.8719(19) 0.1806(11) 0.051(5) Uani 1.000000 .
 H29 H 0.849(2) 0.855(2) 0.0460(11) 0.066(6) Uani 1.000000 .
 H30 H 0.856(2) 1.055(2) -0.0095(10) 0.064(6) Uani 1.000000 .
 H31 H 0.847(2) 1.273(2) 0.0708(11) 0.061(6) Uani 1.000000 .
 H32 H 0.828(2) 1.2954(19) 0.2062(10) 0.045(5) Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1011(6) . ?
 Fe1 P2 2.1190(6) . ?
 Fe1 C37 1.7906(14) . ?
 Fe1 C38 1.7808(15) . ?
 Fe1 H1 1.517(17) . ?
 Fe1 H2 1.503(16) . ?
 P1 O1 1.6027(8) . ?
 P1 O2 1.6147(10) . ?
 P1 O3 1.6255(9) . ?
 P2 O4 1.6066(10) . ?
 P2 O5 1.5997(9) . ?
 P2 O6 1.6061(9) . ?
 O1 C1 1.3835(15) . ?
 O2 C7 1.3943(14) . ?
 O3 C13 1.3878(14) . ?
 O4 C19 1.3810(16) . ?
 O5 C25 1.3949(14) . ?
 O6 C31 1.3770(14) . ?
 O7 C37 1.1393(17) . ?
 O8 C38 1.1433(17) . ?
 C1 C2 1.3851(18) . ?
 C1 C6 1.3857(17) . ?
 C2 C3 1.392(2) . ?
 C2 H3 1.091(19) . ?
 C3 C4 1.391(2) . ?
 C3 H4 1.11(2) . ?
 C4 C5 1.393(2) . ?
 C4 H5 1.095(19) . ?
 C5 C6 1.392(2) . ?
 C5 H6 1.101(18) . ?
 C6 H7 1.098(19) . ?
 C7 C8 1.3900(18) . ?
 C7 C12 1.3813(18) . ?
 C8 C9 1.392(2) . ?
 C8 H8 1.104(17) . ?
 C9 C10 1.394(2) . ?
 C9 H9 1.10(2) . ?
 C10 C11 1.387(2) . ?
 C10 H10 1.084(15) . ?
 C11 C12 1.3928(19) . ?
 C11 H11 1.10(2) . ?
 C12 H12 1.072(19) . ?
 C13 C14 1.3889(18) . ?
 C13 C18 1.3899(18) . ?
 C14 C15 1.391(2) . ?
 C14 H13 1.08(2) . ?
 C15 C16 1.391(2) . ?
 C15 H14 1.080(19) . ?
 C16 C17 1.387(2) . ?
 C16 H15 1.11(2) . ?
 C17 C18 1.3964(19) . ?
 C17 H16 1.091(18) . ?
 C18 H17 1.088(17) . ?
 C19 C20 1.3882(18) . ?
 C19 C24 1.3908(17) . ?
 C20 C21 1.391(2) . ?
 C20 H18 1.102(16) . ?
 C21 C22 1.391(2) . ?
 C21 H19 1.070(18) . ?
 C22 C23 1.389(2) . ?
 C22 H20 1.08(2) . ?
 C23 C24 1.394(2) . ?
 C23 H21 1.089(16) . ?
 C24 H22 1.100(17) . ?
 C25 C26 1.382(2) . ?
 C25 C30 1.3846(19) . ?
 C26 C27 1.390(2) . ?
 C26 H23 1.102(19) . ?
 C27 C28 1.388(3) . ?
 C27 H24 1.09(2) . ?
 C28 C29 1.390(2) . ?
 C28 H25 1.114(18) . ?
 C29 C30 1.3928(19) . ?
 C29 H26 1.099(19) . ?
 C30 H27 1.082(18) . ?
 C31 C32 1.393(2) . ?
 C31 C36 1.3881(18) . ?
 C32 C33 1.3909(18) . ?
 C32 H28 1.114(17) . ?
 C33 C34 1.390(2) . ?
 C33 H29 1.09(2) . ?
 C34 C35 1.392(2) . ?
 C34 H30 1.078(17) . ?
 C35 C36 1.3935(19) . ?
 C35 H31 1.078(17) . ?
 C36 H32 1.103(18) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.359(15) . . ?
 C37 Fe1 P1 103.49(4) . . ?
 C37 Fe1 P2 95.98(4) . . ?
 C38 Fe1 P1 97.50(4) . . ?
 C38 Fe1 P2 95.04(4) . . ?
 C38 Fe1 C37 100.77(6) . . ?
 H1 Fe1 P1 81.6(6) . . ?
 H1 Fe1 P2 82.9(6) . . ?
 H1 Fe1 C37 86.9(6) . . ?
 H1 Fe1 C38 172.2(6) . . ?
 H2 Fe1 P1 76.5(6) . . ?
 H2 Fe1 P2 81.0(6) . . ?
 H2 Fe1 C37 168.1(7) . . ?
 H2 Fe1 C38 91.0(7) . . ?
 H2 Fe1 H1 81.3(9) . . ?
 O1 P1 Fe1 120.12(3) . . ?
 O2 P1 Fe1 113.90(3) . . ?
 O2 P1 O1 98.15(5) . . ?
 O3 P1 Fe1 121.61(3) . . ?
 O3 P1 O1 95.78(4) . . ?
 O3 P1 O2 103.25(5) . . ?
 O4 P2 Fe1 120.24(4) . . ?
 O5 P2 Fe1 111.53(4) . . ?
 O5 P2 O4 99.03(5) . . ?
 O6 P2 Fe1 123.05(3) . . ?
 O6 P2 O4 96.64(5) . . ?
 O6 P2 O5 102.44(5) . . ?
 C1 O1 P1 126.76(7) . . ?
 C7 O2 P1 123.58(8) . . ?
 C13 O3 P1 124.37(7) . . ?
 C19 O4 P2 127.99(7) . . ?
 C25 O5 P2 124.87(8) . . ?
 C31 O6 P2 130.42(8) . . ?
 C2 C1 O1 119.57(11) . . ?
 C6 C1 O1 118.65(11) . . ?
 C6 C1 C2 121.55(12) . . ?
 C3 C2 C1 119.22(13) . . ?
 H3 C2 C1 119.2(11) . . ?
 H3 C2 C3 121.6(11) . . ?
 C4 C3 C2 120.17(15) . . ?
 H4 C3 C2 120.0(12) . . ?
 H4 C3 C4 119.8(12) . . ?
 C5 C4 C3 119.73(14) . . ?
 H5 C4 C3 120.2(12) . . ?
 H5 C4 C5 120.0(12) . . ?
 C6 C5 C4 120.53(14) . . ?
 H6 C5 C4 119.5(12) . . ?
 H6 C5 C6 120.0(12) . . ?
 C5 C6 C1 118.80(13) . . ?
 H7 C6 C1 121.3(11) . . ?
 H7 C6 C5 119.9(11) . . ?
 C8 C7 O2 117.85(11) . . ?
 C12 C7 O2 120.34(11) . . ?
 C12 C7 C8 121.76(12) . . ?
 C9 C8 C7 118.72(13) . . ?
 H8 C8 C7 118.4(10) . . ?
 H8 C8 C9 122.9(10) . . ?
 C10 C9 C8 120.44(14) . . ?
 H9 C9 C8 120.2(12) . . ?
 H9 C9 C10 119.3(12) . . ?
 C11 C10 C9 119.59(13) . . ?
 H10 C10 C9 118.4(12) . . ?
 H10 C10 C11 122.0(12) . . ?
 C12 C11 C10 120.67(14) . . ?
 H11 C11 C10 119.5(11) . . ?
 H11 C11 C12 119.9(11) . . ?
 C11 C12 C7 118.81(14) . . ?
 H12 C12 C7 120.7(10) . . ?
 H12 C12 C11 120.5(10) . . ?
 C14 C13 O3 116.47(12) . . ?
 C18 C13 O3 122.78(11) . . ?
 C18 C13 C14 120.69(12) . . ?
 C15 C14 C13 119.47(14) . . ?
 H13 C14 C13 118.2(11) . . ?
 H13 C14 C15 122.3(11) . . ?
 C16 C15 C14 120.64(14) . . ?
 H14 C15 C14 120.4(11) . . ?
 H14 C15 C16 119.0(11) . . ?
 C17 C16 C15 119.27(14) . . ?
 H15 C16 C15 119.5(11) . . ?
 H15 C16 C17 121.2(11) . . ?
 C18 C17 C16 120.82(15) . . ?
 H16 C17 C16 119.9(11) . . ?
 H16 C17 C18 119.3(11) . . ?
 C17 C18 C13 119.10(13) . . ?
 H17 C18 C13 118.9(10) . . ?
 H17 C18 C17 122.0(10) . . ?
 C20 C19 O4 115.07(11) . . ?
 C24 C19 O4 123.84(11) . . ?
 C24 C19 C20 121.09(13) . . ?
 C21 C20 C19 119.41(13) . . ?
 H18 C20 C19 118.2(9) . . ?
 H18 C20 C21 122.4(9) . . ?
 C22 C21 C20 120.39(14) . . ?
 H19 C21 C20 117.9(12) . . ?
 H19 C21 C22 121.8(12) . . ?
 C23 C22 C21 119.48(15) . . ?
 H20 C22 C21 119.2(10) . . ?
 H20 C22 C23 121.3(10) . . ?
 C24 C23 C22 120.88(13) . . ?
 H21 C23 C22 119.8(10) . . ?
 H21 C23 C24 119.3(10) . . ?
 C23 C24 C19 118.75(13) . . ?
 H22 C24 C19 123.7(10) . . ?
 H22 C24 C23 117.5(10) . . ?
 C26 C25 O5 117.53(12) . . ?
 C30 C25 O5 120.46(12) . . ?
 C30 C25 C26 121.77(12) . . ?
 C27 C26 C25 119.14(15) . . ?
 H23 C26 C25 118.5(10) . . ?
 H23 C26 C27 122.3(10) . . ?
 C28 C27 C26 120.20(16) . . ?
 H24 C27 C26 118.2(13) . . ?
 H24 C27 C28 121.6(13) . . ?
 C29 C28 C27 119.76(14) . . ?
 H25 C28 C27 119.8(13) . . ?
 H25 C28 C29 120.4(13) . . ?
 C30 C29 C28 120.63(15) . . ?
 H26 C29 C28 119.9(11) . . ?
 H26 C29 C30 119.5(11) . . ?
 C29 C30 C25 118.49(15) . . ?
 H27 C30 C25 121.1(9) . . ?
 H27 C30 C29 120.4(9) . . ?
 C32 C31 O6 122.40(11) . . ?
 C36 C31 O6 116.08(12) . . ?
 C36 C31 C32 121.47(12) . . ?
 C33 C32 C31 118.67(13) . . ?
 H28 C32 C31 121.6(11) . . ?
 H28 C32 C33 119.7(11) . . ?
 C34 C33 C32 120.77(15) . . ?
 H29 C33 C32 118.6(11) . . ?
 H29 C33 C34 120.6(11) . . ?
 C35 C34 C33 119.70(13) . . ?
 H30 C34 C33 120.5(12) . . ?
 H30 C34 C35 119.8(12) . . ?
 C36 C35 C34 120.38(14) . . ?
 H31 C35 C34 120.0(11) . . ?
 H31 C35 C36 119.6(11) . . ?
 C35 C36 C31 119.00(14) . . ?
 H32 C36 C31 121.1(9) . . ?
 H32 C36 C35 119.9(9) . . ?
 O7 C37 Fe1 177.61(15) . . ?
 O8 C38 Fe1 177.23(12) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 P1 O1 C1 -29.97(7) . . . . ?
 Fe1 P1 O2 C7 -157.60(7) . . . . ?
 Fe1 P1 O3 C13 -50.55(7) . . . . ?
 Fe1 P2 O4 C19 -79.77(7) . . . . ?
 Fe1 P2 O5 C25 171.81(8) . . . . ?
 Fe1 P2 O6 C31 -20.81(7) . . . . ?
 P1 O1 C1 C2 -84.58(10) . . . . ?
 P1 O1 C1 C6 100.85(10) . . . . ?
 P1 O2 C7 C8 97.71(11) . . . . ?
 P1 O2 C7 C12 -84.75(11) . . . . ?
 P1 O3 C13 C14 147.08(11) . . . . ?
 P1 O3 C13 C18 -35.69(11) . . . . ?
 P2 O4 C19 C20 -170.54(10) . . . . ?
 P2 O4 C19 C24 9.75(11) . . . . ?
 P2 O5 C25 C26 -105.56(11) . . . . ?
 P2 O5 C25 C30 79.95(11) . . . . ?
 P2 O6 C31 C32 -43.98(12) . . . . ?
 P2 O6 C31 C36 138.57(11) . . . . ?
 O1 C1 C2 C3 -173.26(11) . . . . ?
 O1 C1 C6 C5 173.48(11) . . . . ?
 O2 C7 C8 C9 178.04(13) . . . . ?
 O2 C7 C12 C11 -178.75(13) . . . . ?
 O3 C13 C14 C15 177.45(12) . . . . ?
 O3 C13 C18 C17 -177.73(12) . . . . ?
 O4 C19 C20 C21 -178.75(11) . . . . ?
 O4 C19 C24 C23 178.68(12) . . . . ?
 O5 C25 C26 C27 -174.31(13) . . . . ?
 O5 C25 C30 C29 173.82(12) . . . . ?
 O6 C31 C32 C33 -178.72(11) . . . . ?
 O6 C31 C36 C35 178.57(10) . . . . ?
 C1 C2 C3 C4 -0.54(14) . . . . ?
 C1 C6 C5 C4 0.21(15) . . . . ?
 C2 C3 C4 C5 -0.20(16) . . . . ?
 C3 C4 C5 C6 0.37(16) . . . . ?
 C7 C8 C9 C10 0.50(17) . . . . ?
 C7 C12 C11 C10 1.07(17) . . . . ?
 C8 C9 C10 C11 -0.72(19) . . . . ?
 C9 C10 C11 C12 -0.07(18) . . . . ?
 C13 C14 C15 C16 0.42(16) . . . . ?
 C13 C18 C17 C16 0.51(15) . . . . ?
 C14 C15 C16 C17 -0.52(17) . . . . ?
 C15 C16 C17 C18 0.05(17) . . . . ?
 C19 C20 C21 C22 -0.22(15) . . . . ?
 C19 C24 C23 C22 0.32(15) . . . . ?
 C20 C21 C22 C23 -0.46(16) . . . . ?
 C21 C22 C23 C24 0.41(16) . . . . ?
 C25 C26 C27 C28 0.50(18) . . . . ?
 C25 C30 C29 C28 0.15(16) . . . . ?
 C26 C27 C28 C29 -0.8(2) . . . . ?
 C27 C28 C29 C30 0.43(19) . . . . ?
 C31 C32 C33 C34 0.90(14) . . . . ?
 C31 C36 C35 C34 -0.28(14) . . . . ?
 C32 C33 C34 C35 -0.11(15) . . . . ?
 C33 C34 C35 C36 -0.20(15) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_HAR
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
data_QOSZON_HAR_NoMoRe_1
_database_code_depnum_ccdc_archive      'CCDC 2263334'
_audit_creation_date               2022-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.2066
_refine_diff_density_min           -0.2461
_refine_diff_density_rms           0.0500
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     0.7083
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0290
_refine_ls_R_factor_gt             0.0191
_refine_ls_restrained_S_all        0.7083
_refine_ls_shift/su_max            0.0004
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0387P)²+0.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0448
_refine_ls_wR_factor_ref           0.0493
_olex2_refinement_description
;
1. Others
 Fixed U11: H1(0.050977) H2(0.042491) H3(0.04886) H4(0.069459) H5(0.073945)
 H6(0.039787) H7(0.034042) H8(0.036927) H9(0.078461) H10(0.092306)
 H11(0.047231) H12(0.045037) H13(0.055014) H14(0.057958) H15(0.072488)
 H16(0.065137) H17(0.040052) H18(0.069379) H19(0.087128) H20(0.075566)
 H21(0.080912) H22(0.078032) H23(0.051872) H24(0.033231) H25(0.041251)
 H26(0.073729) H27(0.046261) H28(0.06228) H29(0.071721) H30(0.066995)
 H31(0.062909) H32(0.066919)
 Fixed U12: H1(0.007206) H2(-0.010574) H3(-0.007659) H4(0.015529) H5(-
 0.002243) H6(-0.013536) H7(0.006175) H8(-0.011394) H9(-0.006725) H10(-
 0.001162) H11(-0.019653) H12(-0.021316) H13(0.009045) H14(-0.005664) H15(-
 0.022415) H16(0.002547) H17(0.008092) H18(0.002003) H19(-0.003411)
 H20(0.008312) H21(0.012988) H22(0.010502) H23(-0.000622) H24(0.004354) H25(-
 0.011613) H26(-0.020088) H27(-0.002998) H28(-0.000641) H29(0.00229)
 H30(0.001409) H31(-0.001816) H32(-0.002509)
 Fixed U13: H1(-0.008177) H2(0.004444) H3(0.019963) H4(0.016165) H5(-0.013194)
 H6(-0.003154) H7(0.007127) H8(0.002922) H9(0.014146) H10(-0.025373) H11(-
 0.021122) H12(0.005057) H13(0.013107) H14(0.02722) H15(0.008522) H16(-
 0.004475) H17(0.008559) H18(-0.005438) H19(0.007231) H20(0.001658) H21(-
 0.022523) H22(-0.016654) H23(0.008626) H24(0.012444) H25(-0.033153) H26(-
 0.023603) H27(0.005052) H28(0.006693) H29(0.009165) H30(0.009199)
 H31(0.004136) H32(0.004151)
 Fixed U22: H1(0.033207) H2(0.062869) H3(0.052317) H4(0.046997) H5(0.026903)
 H6(0.045581) H7(0.042637) H8(0.052771) H9(0.064589) H10(0.07571) H11(0.08619)
 H12(0.071153) H13(0.042337) H14(0.071614) H15(0.063288) H16(0.04073)
 H17(0.044728) H18(0.045135) H19(0.041379) H20(0.030316) H21(0.043357)
 H22(0.041607) H23(0.07816) H24(0.082474) H25(0.073181) H26(0.065997)
 H27(0.053607) H28(0.028779) H29(0.056585) H30(0.084395) H31(0.047894)
 H32(0.030278)
 Fixed U23: H1(-0.000608) H2(0.006296) H3(0.000704) H4(-0.008812) H5(0.002311)
 H6(0.019155) H7(0.006452) H8(-0.001131) H9(0.004754) H10(-0.004533) H11(-
 0.010111) H12(0.00092) H13(0.001227) H14(0.000195) H15(0.019521) H16(0.020337)
 H17(0.010782) H18(0.001645) H19(-0.01303) H20(-0.004952) H21(0.004551) H22(-
 0.008661) H23(-0.026903) H24(-0.01844) H25(0.005765) H26(-0.003972) H27(-
 0.005552) H28(0.004284) H29(-0.018432) H30(0.010665) H31(0.026745) H32(-
 0.000621)
 Fixed U33: H1(0.051) H2(0.032) H3(0.058) H4(0.067) H5(0.076) H6(0.099)
 H7(0.08) H8(0.049) H9(0.034) H10(0.034) H11(0.064) H12(0.045) H13(0.06)
 H14(0.06) H15(0.053) H16(0.066) H17(0.063) H18(0.03) H19(0.039) H20(0.064)
 H21(0.051) H22(0.034) H23(0.057) H24(0.121) H25(0.107) H26(0.048) H27(0.038)
 H28(0.048) H29(0.044) H30(0.027) H31(0.053) H32(0.047)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.531702(17) 0.836466(18) 0.270676(9) 0.01852(5) Uani 1.000000 .
 P1 P 0.35096(3) 0.72595(3) 0.185419(16) 0.01844(7) Uani 1.000000 .
 P2 P 0.72501(3) 1.00381(3) 0.322137(16) 0.01839(7) Uani 1.000000 .
 O1 O 0.30698(9) 0.79743(9) 0.12204(5) 0.02483(19) Uani 1.000000 .
 O2 O 0.37091(9) 0.59219(9) 0.13042(5) 0.02300(19) Uani 1.000000 .
 O3 O 0.18561(8) 0.66712(9) 0.20472(5) 0.02381(19) Uani 1.000000 .
 O4 O 0.71936(9) 1.12334(9) 0.39186(4) 0.02485(19) Uani 1.000000 .
 O5 O 0.84517(9) 0.95249(9) 0.36179(5) 0.02381(19) Uani 1.000000 .
 O6 O 0.82086(9) 1.10483(9) 0.27663(4) 0.0251(2) Uani 1.000000 .
 O7 O 0.40859(13) 0.81929(14) 0.41022(6) 0.0554(3) Uani 1.000000 .
 O8 O 0.67921(11) 0.62709(12) 0.25559(6) 0.0419(3) Uani 1.000000 .
 C1 C 0.32777(12) 0.93698(13) 0.13015(6) 0.0199(2) Uani 1.000000 .
 C2 C 0.22442(14) 0.99258(15) 0.15930(7) 0.0273(3) Uani 1.000000 .
 C3 C 0.23792(16) 1.12921(16) 0.15991(8) 0.0354(3) Uani 1.000000 .
 C4 C 0.35456(16) 1.20904(15) 0.13208(8) 0.0360(3) Uani 1.000000 .
 C5 C 0.45825(15) 1.15169(15) 0.10377(8) 0.0332(3) Uani 1.000000 .
 C6 C 0.44561(13) 1.01497(14) 0.10272(7) 0.0262(3) Uani 1.000000 .
 C7 C 0.29356(13) 0.53190(13) 0.05765(7) 0.0216(3) Uani 1.000000 .
 C8 C 0.36308(15) 0.56781(15) -0.00193(7) 0.0310(3) Uani 1.000000 .
 C9 C 0.28941(17) 0.50547(16) -0.07511(8) 0.0372(3) Uani 1.000000 .
 C10 C 0.14820(17) 0.40980(15) -0.08809(8) 0.0357(3) Uani 1.000000 .
 C11 C 0.08163(15) 0.37552(16) -0.02756(8) 0.0354(3) Uani 1.000000 .
 C12 C 0.15460(14) 0.43573(14) 0.04596(8) 0.0291(3) Uani 1.000000 .
 C13 C 0.14880(12) 0.58912(13) 0.25702(7) 0.0214(3) Uani 1.000000 .
 C14 C 0.03549(14) 0.60726(16) 0.29569(8) 0.0303(3) Uani 1.000000 .
 C15 C -0.01099(15) 0.52833(17) 0.34674(8) 0.0372(3) Uani 1.000000 .
 C16 C 0.05555(15) 0.43223(16) 0.35968(8) 0.0348(3) Uani 1.000000 .
 C17 C 0.16841(15) 0.41507(15) 0.32055(8) 0.0324(3) Uani 1.000000 .
 C18 C 0.21564(14) 0.49275(14) 0.26876(7) 0.0270(3) Uani 1.000000 .
 C19 C 0.67137(12) 1.23481(13) 0.38984(6) 0.0214(3) Uani 1.000000 .
 C20 C 0.70012(14) 1.33293(14) 0.45796(7) 0.0264(3) Uani 1.000000 .
 C21 C 0.65345(15) 1.44764(15) 0.46201(8) 0.0323(3) Uani 1.000000 .
 C22 C 0.57915(15) 1.46445(16) 0.39845(8) 0.0337(3) Uani 1.000000 .
 C23 C 0.55264(14) 1.36611(15) 0.33055(8) 0.0303(3) Uani 1.000000 .
 C24 C 0.59872(13) 1.25051(14) 0.32545(7) 0.0259(3) Uani 1.000000 .
 C25 C 0.98949(13) 1.03524(13) 0.39225(7) 0.0233(3) Uani 1.000000 .
 C26 C 1.09981(15) 1.01461(16) 0.35244(8) 0.0342(3) Uani 1.000000 .
 C27 C 1.24576(16) 1.08632(19) 0.38423(11) 0.0457(4) Uani 1.000000 .
 C28 C 1.27967(15) 1.17640(17) 0.45518(10) 0.0441(4) Uani 1.000000 .
 C29 C 1.16708(16) 1.19615(15) 0.49416(9) 0.0379(4) Uani 1.000000 .
 C30 C 1.02043(15) 1.12551(14) 0.46285(7) 0.0286(3) Uani 1.000000 .
 C31 C 0.82804(12) 1.08538(13) 0.20077(6) 0.0203(2) Uani 1.000000 .
 C32 C 0.83574(13) 0.96241(14) 0.15670(7) 0.0245(3) Uani 1.000000 .
 C33 C 0.84571(14) 0.95257(16) 0.08083(7) 0.0307(3) Uani 1.000000 .
 C34 C 0.84995(14) 1.06358(17) 0.04960(7) 0.0320(3) Uani 1.000000 .
 C35 C 0.84395(14) 1.18618(16) 0.09477(7) 0.0296(3) Uani 1.000000 .
 C36 C 0.83326(13) 1.19783(14) 0.17083(7) 0.0253(3) Uani 1.000000 .
 C37 C 0.45604(14) 0.82302(15) 0.35563(7) 0.0314(3) Uani 1.000000 .
 C38 C 0.61937(13) 0.70735(14) 0.26257(7) 0.0264(3) Uani 1.000000 .
 H1 H 0.4679(19) 0.9516(18) 0.2688(10) 0.045061 Uani 1.000000 .
 H2 H 0.5857(18) 0.874(2) 0.2013(9) 0.045787 Uani 1.000000 .
 H3 H 0.134(2) 0.928(2) 0.1807(10) 0.053059 Uani 1.000000 .
 H4 H 0.153(2) 1.174(2) 0.1813(11) 0.061152 Uani 1.000000 .
 H5 H 0.364(2) 1.3154(19) 0.1309(11) 0.058949 Uani 1.000000 .
 H6 H 0.5501(19) 1.214(2) 0.0810(12) 0.061456 Uani 1.000000 .
 H7 H 0.5269(19) 0.971(2) 0.0793(11) 0.052226 Uani 1.000000 .
 H8 H 0.4750(18) 0.644(2) 0.0108(10) 0.046232 Uani 1.000000 .
 H9 H 0.343(2) 0.528(2) -0.1232(10) 0.059017 Uani 1.000000 .
 H10 H 0.092(2) 0.364(2) -0.1456(10) 0.067339 Uani 1.000000 .
 H11 H -0.031(2) 0.300(2) -0.0379(11) 0.065807 Uani 1.000000 .
 H12 H 0.1047(18) 0.407(2) 0.0927(10) 0.053730 Uani 1.000000 .
 H13 H -0.011(2) 0.685(2) 0.2857(11) 0.052450 Uani 1.000000 .
 H14 H -0.100(2) 0.539(2) 0.3763(11) 0.063191 Uani 1.000000 .
 H15 H 0.015(2) 0.369(2) 0.4002(11) 0.062925 Uani 1.000000 .
 H16 H 0.219(2) 0.338(2) 0.3295(11) 0.057289 Uani 1.000000 .
 H17 H 0.2998(19) 0.477(2) 0.2356(10) 0.049260 Uani 1.000000 .
 H18 H 0.761(2) 1.3172(19) 0.5068(9) 0.048171 Uani 1.000000 .
 H19 H 0.677(2) 1.522(2) 0.5153(10) 0.055836 Uani 1.000000 .
 H20 H 0.545(2) 1.555(2) 0.4026(11) 0.056627 Uani 1.000000 .
 H21 H 0.494(2) 1.379(2) 0.2807(10) 0.058423 Uani 1.000000 .
 H22 H 0.573(2) 1.1758(19) 0.2702(10) 0.051213 Uani 1.000000 .
 H23 H 1.069(2) 0.941(2) 0.2968(11) 0.062344 Uani 1.000000 .
 H24 H 1.332(2) 1.069(2) 0.3520(14) 0.078902 Uani 1.000000 .
 H25 H 1.397(2) 1.231(2) 0.4811(13) 0.073811 Uani 1.000000 .
 H26 H 1.193(2) 1.266(2) 0.5506(11) 0.062575 Uani 1.000000 .
 H27 H 0.9336(19) 1.1418(19) 0.4933(9) 0.045956 Uani 1.000000 .
 H28 H 0.8319(19) 0.8730(18) 0.1806(10) 0.046353 Uani 1.000000 .
 H29 H 0.850(2) 0.855(2) 0.0461(10) 0.057435 Uani 1.000000 .
 H30 H 0.855(2) 1.054(2) -0.0098(9) 0.059463 Uani 1.000000 .
 H31 H 0.846(2) 1.272(2) 0.0704(10) 0.054601 Uani 1.000000 .
 H32 H 0.829(2) 1.2949(19) 0.2061(10) 0.048066 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1012(6) . ?
 Fe1 P2 2.1190(6) . ?
 Fe1 C37 1.7907(14) . ?
 Fe1 C38 1.7808(15) . ?
 Fe1 H1 1.511(17) . ?
 Fe1 H2 1.499(16) . ?
 P1 O1 1.6028(8) . ?
 P1 O2 1.6147(10) . ?
 P1 O3 1.6254(9) . ?
 P2 O4 1.6067(10) . ?
 P2 O5 1.5995(9) . ?
 P2 O6 1.6062(9) . ?
 O1 C1 1.3836(15) . ?
 O2 C7 1.3941(14) . ?
 O3 C13 1.3877(14) . ?
 O4 C19 1.3811(16) . ?
 O5 C25 1.3950(14) . ?
 O6 C31 1.3767(14) . ?
 O7 C37 1.1393(17) . ?
 O8 C38 1.1434(17) . ?
 C1 C2 1.3851(18) . ?
 C1 C6 1.3857(17) . ?
 C2 C3 1.391(2) . ?
 C2 H3 1.089(18) . ?
 C3 C4 1.390(2) . ?
 C3 H4 1.11(2) . ?
 C4 C5 1.393(2) . ?
 C4 H5 1.092(18) . ?
 C5 C6 1.3917(19) . ?
 C5 H6 1.103(18) . ?
 C6 H7 1.097(18) . ?
 C7 C8 1.3897(18) . ?
 C7 C12 1.3808(17) . ?
 C8 C9 1.3916(19) . ?
 C8 H8 1.103(17) . ?
 C9 C10 1.393(2) . ?
 C9 H9 1.094(17) . ?
 C10 C11 1.387(2) . ?
 C10 H10 1.085(17) . ?
 C11 C12 1.3925(18) . ?
 C11 H11 1.106(18) . ?
 C12 H12 1.072(18) . ?
 C13 C14 1.3884(18) . ?
 C13 C18 1.3895(18) . ?
 C14 C15 1.390(2) . ?
 C14 H13 1.075(19) . ?
 C15 C16 1.391(2) . ?
 C15 H14 1.077(18) . ?
 C16 C17 1.387(2) . ?
 C16 H15 1.114(18) . ?
 C17 C18 1.3951(18) . ?
 C17 H16 1.087(19) . ?
 C18 H17 1.083(18) . ?
 C19 C20 1.3885(17) . ?
 C19 C24 1.3905(17) . ?
 C20 C21 1.390(2) . ?
 C20 H18 1.099(17) . ?
 C21 C22 1.391(2) . ?
 C21 H19 1.073(18) . ?
 C22 C23 1.389(2) . ?
 C22 H20 1.086(19) . ?
 C23 C24 1.394(2) . ?
 C23 H21 1.090(17) . ?
 C24 H22 1.100(17) . ?
 C25 C26 1.3820(19) . ?
 C25 C30 1.3839(19) . ?
 C26 C27 1.390(2) . ?
 C26 H23 1.100(19) . ?
 C27 C28 1.387(3) . ?
 C27 H24 1.09(2) . ?
 C28 C29 1.390(2) . ?
 C28 H25 1.114(18) . ?
 C29 C30 1.3924(18) . ?
 C29 H26 1.096(19) . ?
 C30 H27 1.079(17) . ?
 C31 C32 1.3926(19) . ?
 C31 C36 1.3874(18) . ?
 C32 C33 1.3899(18) . ?
 C32 H28 1.105(17) . ?
 C33 C34 1.389(2) . ?
 C33 H29 1.10(2) . ?
 C34 C35 1.391(2) . ?
 C34 H30 1.081(16) . ?
 C35 C36 1.3925(18) . ?
 C35 H31 1.077(17) . ?
 C36 H32 1.098(19) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.361(14) . . ?
 C37 Fe1 P1 103.49(4) . . ?
 C37 Fe1 P2 95.97(4) . . ?
 C38 Fe1 P1 97.50(4) . . ?
 C38 Fe1 P2 95.04(4) . . ?
 C38 Fe1 C37 100.77(6) . . ?
 H1 Fe1 P1 81.7(6) . . ?
 H1 Fe1 P2 82.8(6) . . ?
 H1 Fe1 C37 87.0(7) . . ?
 H1 Fe1 C38 172.1(7) . . ?
 H2 Fe1 P1 76.6(6) . . ?
 H2 Fe1 P2 80.9(7) . . ?
 H2 Fe1 C37 168.2(7) . . ?
 H2 Fe1 C38 90.9(7) . . ?
 H2 Fe1 H1 81.3(10) . . ?
 O1 P1 Fe1 120.12(3) . . ?
 O2 P1 Fe1 113.90(3) . . ?
 O2 P1 O1 98.14(5) . . ?
 O3 P1 Fe1 121.62(3) . . ?
 O3 P1 O1 95.80(4) . . ?
 O3 P1 O2 103.23(5) . . ?
 O4 P2 Fe1 120.24(3) . . ?
 O5 P2 Fe1 111.53(3) . . ?
 O5 P2 O4 99.02(5) . . ?
 O6 P2 Fe1 123.05(3) . . ?
 O6 P2 O4 96.64(5) . . ?
 O6 P2 O5 102.45(5) . . ?
 C1 O1 P1 126.75(7) . . ?
 C7 O2 P1 123.59(8) . . ?
 C13 O3 P1 124.37(7) . . ?
 C19 O4 P2 127.98(7) . . ?
 C25 O5 P2 124.87(8) . . ?
 C31 O6 P2 130.41(8) . . ?
 C2 C1 O1 119.58(11) . . ?
 C6 C1 O1 118.63(11) . . ?
 C6 C1 C2 121.55(12) . . ?
 C3 C2 C1 119.21(13) . . ?
 H3 C2 C1 119.5(10) . . ?
 H3 C2 C3 121.2(10) . . ?
 C4 C3 C2 120.23(14) . . ?
 H4 C3 C2 119.9(11) . . ?
 H4 C3 C4 119.9(11) . . ?
 C5 C4 C3 119.69(13) . . ?
 H5 C4 C3 120.6(11) . . ?
 H5 C4 C5 119.7(11) . . ?
 C6 C5 C4 120.56(13) . . ?
 H6 C5 C4 119.8(11) . . ?
 H6 C5 C6 119.6(11) . . ?
 C5 C6 C1 118.75(13) . . ?
 H7 C6 C1 121.4(10) . . ?
 H7 C6 C5 119.8(10) . . ?
 C8 C7 O2 117.88(10) . . ?
 C12 C7 O2 120.34(11) . . ?
 C12 C7 C8 121.73(11) . . ?
 C9 C8 C7 118.72(13) . . ?
 H8 C8 C7 118.5(9) . . ?
 H8 C8 C9 122.8(9) . . ?
 C10 C9 C8 120.45(13) . . ?
 H9 C9 C8 120.4(10) . . ?
 H9 C9 C10 119.1(10) . . ?
 C11 C10 C9 119.60(12) . . ?
 H10 C10 C9 119.0(11) . . ?
 H10 C10 C11 121.4(11) . . ?
 C12 C11 C10 120.64(13) . . ?
 H11 C11 C10 119.6(10) . . ?
 H11 C11 C12 119.8(10) . . ?
 C11 C12 C7 118.84(13) . . ?
 H12 C12 C7 120.5(9) . . ?
 H12 C12 C11 120.7(9) . . ?
 C14 C13 O3 116.52(11) . . ?
 C18 C13 O3 122.81(11) . . ?
 C18 C13 C14 120.61(12) . . ?
 C15 C14 C13 119.54(14) . . ?
 H13 C14 C13 118.0(10) . . ?
 H13 C14 C15 122.4(10) . . ?
 C16 C15 C14 120.63(13) . . ?
 H14 C15 C14 120.7(11) . . ?
 H14 C15 C16 118.7(11) . . ?
 C17 C16 C15 119.20(13) . . ?
 H15 C16 C15 119.2(11) . . ?
 H15 C16 C17 121.6(11) . . ?
 C18 C17 C16 120.88(14) . . ?
 H16 C17 C16 119.4(10) . . ?
 H16 C17 C18 119.7(10) . . ?
 C17 C18 C13 119.14(13) . . ?
 H17 C18 C13 118.8(9) . . ?
 H17 C18 C17 122.0(9) . . ?
 C20 C19 O4 115.06(10) . . ?
 C24 C19 O4 123.85(11) . . ?
 C24 C19 C20 121.09(12) . . ?
 C21 C20 C19 119.37(12) . . ?
 H18 C20 C19 118.3(10) . . ?
 H18 C20 C21 122.4(10) . . ?
 C22 C21 C20 120.42(13) . . ?
 H19 C21 C20 118.0(11) . . ?
 H19 C21 C22 121.5(11) . . ?
 C23 C22 C21 119.49(14) . . ?
 H20 C22 C21 119.3(10) . . ?
 H20 C22 C23 121.2(10) . . ?
 C24 C23 C22 120.86(13) . . ?
 H21 C23 C22 119.7(11) . . ?
 H21 C23 C24 119.5(10) . . ?
 C23 C24 C19 118.76(12) . . ?
 H22 C24 C19 123.9(9) . . ?
 H22 C24 C23 117.3(9) . . ?
 C26 C25 O5 117.54(12) . . ?
 C30 C25 O5 120.47(11) . . ?
 C30 C25 C26 121.75(12) . . ?
 C27 C26 C25 119.11(14) . . ?
 H23 C26 C25 118.6(10) . . ?
 H23 C26 C27 122.3(10) . . ?
 C28 C27 C26 120.25(15) . . ?
 H24 C27 C26 118.2(12) . . ?
 H24 C27 C28 121.6(12) . . ?
 C29 C28 C27 119.75(13) . . ?
 H25 C28 C27 119.9(13) . . ?
 H25 C28 C29 120.4(13) . . ?
 C30 C29 C28 120.60(14) . . ?
 H26 C29 C28 120.0(10) . . ?
 H26 C29 C30 119.4(10) . . ?
 C29 C30 C25 118.54(13) . . ?
 H27 C30 C25 121.3(9) . . ?
 H27 C30 C29 120.2(9) . . ?
 C32 C31 O6 122.43(11) . . ?
 C36 C31 O6 116.12(12) . . ?
 C36 C31 C32 121.39(11) . . ?
 C33 C32 C31 118.66(13) . . ?
 H28 C32 C31 121.3(10) . . ?
 H28 C32 C33 120.0(10) . . ?
 C34 C33 C32 120.85(14) . . ?
 H29 C33 C32 118.5(10) . . ?
 H29 C33 C34 120.6(10) . . ?
 C35 C34 C33 119.63(12) . . ?
 H30 C34 C33 120.2(11) . . ?
 H30 C34 C35 120.2(11) . . ?
 C36 C35 C34 120.37(13) . . ?
 H31 C35 C34 119.6(11) . . ?
 H31 C35 C36 120.0(11) . . ?
 C35 C36 C31 119.08(13) . . ?
 H32 C36 C31 121.0(9) . . ?
 H32 C36 C35 119.9(9) . . ?
 O7 C37 Fe1 177.61(15) . . ?
 O8 C38 Fe1 177.26(12) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 P1 O1 C1 -30.00(7) . . . . ?
 Fe1 P1 O2 C7 -157.59(7) . . . . ?
 Fe1 P1 O3 C13 -50.54(7) . . . . ?
 Fe1 P2 O4 C19 -79.76(7) . . . . ?
 Fe1 P2 O5 C25 171.81(7) . . . . ?
 Fe1 P2 O6 C31 -20.83(7) . . . . ?
 P1 O1 C1 C2 -84.58(10) . . . . ?
 P1 O1 C1 C6 100.90(10) . . . . ?
 P1 O2 C7 C8 97.67(10) . . . . ?
 P1 O2 C7 C12 -84.75(10) . . . . ?
 P1 O3 C13 C14 147.08(10) . . . . ?
 P1 O3 C13 C18 -35.70(11) . . . . ?
 P2 O4 C19 C20 -170.55(10) . . . . ?
 P2 O4 C19 C24 9.75(11) . . . . ?
 P2 O5 C25 C26 -105.55(11) . . . . ?
 P2 O5 C25 C30 79.97(11) . . . . ?
 P2 O6 C31 C32 -43.96(12) . . . . ?
 P2 O6 C31 C36 138.58(11) . . . . ?
 O1 C1 C2 C3 -173.27(11) . . . . ?
 O1 C1 C6 C5 173.48(11) . . . . ?
 O2 C7 C8 C9 178.04(13) . . . . ?
 O2 C7 C12 C11 -178.74(13) . . . . ?
 O3 C13 C14 C15 177.45(11) . . . . ?
 O3 C13 C18 C17 -177.72(11) . . . . ?
 O4 C19 C20 C21 -178.73(10) . . . . ?
 O4 C19 C24 C23 178.67(12) . . . . ?
 O5 C25 C26 C27 -174.30(13) . . . . ?
 O5 C25 C30 C29 173.84(12) . . . . ?
 O6 C31 C32 C33 -178.70(11) . . . . ?
 O6 C31 C36 C35 178.58(10) . . . . ?
 C1 C2 C3 C4 -0.50(14) . . . . ?
 C1 C6 C5 C4 0.19(14) . . . . ?
 C2 C3 C4 C5 -0.21(16) . . . . ?
 C3 C4 C5 C6 0.37(16) . . . . ?
 C7 C8 C9 C10 0.53(17) . . . . ?
 C7 C12 C11 C10 1.01(16) . . . . ?
 C8 C9 C10 C11 -0.76(19) . . . . ?
 C9 C10 C11 C12 -0.02(18) . . . . ?
 C13 C14 C15 C16 0.40(15) . . . . ?
 C13 C18 C17 C16 0.50(15) . . . . ?
 C14 C15 C16 C17 -0.51(17) . . . . ?
 C15 C16 C17 C18 0.06(16) . . . . ?
 C19 C20 C21 C22 -0.24(15) . . . . ?
 C19 C24 C23 C22 0.32(15) . . . . ?
 C20 C21 C22 C23 -0.44(16) . . . . ?
 C21 C22 C23 C24 0.40(16) . . . . ?
 C25 C26 C27 C28 0.49(17) . . . . ?
 C25 C30 C29 C28 0.12(16) . . . . ?
 C26 C27 C28 C29 -0.77(19) . . . . ?
 C27 C28 C29 C30 0.46(18) . . . . ?
 C31 C32 C33 C34 0.87(14) . . . . ?
 C31 C36 C35 C34 -0.28(14) . . . . ?
 C32 C33 C34 C35 -0.09(15) . . . . ?
 C33 C34 C35 C36 -0.21(15) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_HAR_NoMoRe_1
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
data_QOSZON_HAR_NoMoRe
_database_code_depnum_ccdc_archive      'CCDC 2263344'
_audit_creation_date               2022-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.2131
_refine_diff_density_min           -0.2800
_refine_diff_density_rms           0.0500
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     0.5467
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0296
_refine_ls_R_factor_gt             0.0199
_refine_ls_restrained_S_all        0.5467
_refine_ls_shift/su_max            0.0009
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0592
_refine_ls_wR_factor_ref           0.0697
_olex2_refinement_description
;
1. Others
 Fixed U11: H1(0.052157) H2(0.043721) H3(0.049384) H4(0.072735) H5(0.078309)
 H6(0.039748) H7(0.033633) H8(0.038156) H9(0.078744) H10(0.09285) H11(0.048518)
 H12(0.045328) H13(0.055138) H14(0.058194) H15(0.073889) H16(0.065359)
 H17(0.041116) H18(0.069379) H19(0.086175) H20(0.074441) H21(0.082723)
 H22(0.079157) H23(0.05214) H24(0.033615) H25(0.04202) H26(0.07499)
 H27(0.046315) H28(0.062719) H29(0.071721) H30(0.067681) H31(0.062415)
 H32(0.066865)
 Fixed U12: H1(0.007201) H2(-0.010908) H3(-0.007507) H4(0.017034) H5(-
 0.002793) H6(-0.014681) H7(0.00664) H8(-0.011727) H9(-0.006788) H10(-0.000401)
 H11(-0.020294) H12(-0.021358) H13(0.00932) H14(-0.005701) H15(-0.0225)
 H16(0.002467) H17(0.008075) H18(0.002003) H19(-0.003163) H20(0.008312)
 H21(0.011894) H22(0.010502) H23(0.000223) H24(0.005212) H25(-0.012626) H26(-
 0.019467) H27(-0.003002) H28(0.000454) H29(0.00229) H30(0.000314) H31(-
 0.002906) H32(-0.002504)
 Fixed U13: H1(-0.008501) H2(0.004444) H3(0.0207) H4(0.016573) H5(-0.014992)
 H6(-0.004946) H7(0.006635) H8(0.002922) H9(0.013085) H10(-0.025373) H11(-
 0.020882) H12(0.003912) H13(0.012369) H14(0.026398) H15(0.007545) H16(-
 0.005128) H17(0.008967) H18(-0.005438) H19(0.006255) H20(0.001658) H21(-
 0.022523) H22(-0.016654) H23(0.009602) H24(0.012689) H25(-0.033814) H26(-
 0.025071) H27(0.004728) H28(0.006693) H29(0.009165) H30(0.009199) H31(0.00446)
 H32(0.004474)
 Fixed U22: H1(0.032681) H2(0.063934) H3(0.053921) H4(0.049587) H5(0.027428)
 H6(0.045659) H7(0.04437) H8(0.053836) H9(0.065654) H10(0.076775) H11(0.08891)
 H12(0.072283) H13(0.042862) H14(0.07327) H15(0.064288) H16(0.042256)
 H17(0.045189) H18(0.045135) H19(0.041314) H20(0.030316) H21(0.043357)
 H22(0.041607) H23(0.078225) H24(0.081553) H25(0.072915) H26(0.064471)
 H27(0.053082) H28(0.028779) H29(0.056585) H30(0.084395) H31(0.048419)
 H32(0.030804)
 Fixed U23: H1(0.000424) H2(0.006296) H3(0.001736) H4(-0.009589) H5(0.001279)
 H6(0.020964) H7(0.006974) H8(-0.001131) H9(0.004754) H10(-0.004533) H11(-
 0.011398) H12(0.000665) H13(0.000195) H14(-0.001092) H15(0.019776)
 H16(0.01956) H17(0.010005) H18(0.001645) H19(-0.012776) H20(-0.004952)
 H21(0.004551) H22(-0.008661) H23(-0.027158) H24(-0.016885) H25(0.005778) H26(-
 0.003195) H27(-0.00452) H28(0.004284) H29(-0.018432) H30(0.010665)
 H31(0.025713) H32(-0.001653)
 Fixed U33: H1(0.051) H2(0.032) H3(0.058) H4(0.066) H5(0.076) H6(0.1)
 H7(0.082) H8(0.049) H9(0.034) H10(0.034) H11(0.065) H12(0.046) H13(0.06)
 H14(0.061) H15(0.052) H16(0.065) H17(0.062) H18(0.03) H19(0.038) H20(0.064)
 H21(0.051) H22(0.034) H23(0.058) H24(0.123) H25(0.111) H26(0.049) H27(0.038)
 H28(0.048) H29(0.044) H30(0.027) H31(0.053) H32(0.047)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.531699(19) 0.83646(2) 0.270659(10) 0.01889(7) Uani 1.000000 .
 P1 P 0.35099(3) 0.72595(4) 0.185422(18) 0.01878(9) Uani 1.000000 .
 P2 P 0.72498(3) 1.00381(4) 0.322124(17) 0.01876(9) Uani 1.000000 .
 O1 O 0.30700(11) 0.79744(10) 0.12205(5) 0.0253(2) Uani 1.000000 .
 O2 O 0.37086(10) 0.59223(10) 0.13043(5) 0.0233(2) Uani 1.000000 .
 O3 O 0.18551(10) 0.66713(10) 0.20472(5) 0.0243(2) Uani 1.000000 .
 O4 O 0.71936(11) 1.12331(11) 0.39187(5) 0.0252(2) Uani 1.000000 .
 O5 O 0.84522(10) 0.95244(10) 0.36185(5) 0.0242(2) Uani 1.000000 .
 O6 O 0.82084(10) 1.10478(10) 0.27664(5) 0.0255(2) Uani 1.000000 .
 O7 O 0.40859(15) 0.81931(17) 0.41020(7) 0.0556(4) Uani 1.000000 .
 O8 O 0.67923(13) 0.62706(13) 0.25560(7) 0.0423(3) Uani 1.000000 .
 C1 C 0.32775(14) 0.93701(14) 0.13015(7) 0.0203(3) Uani 1.000000 .
 C2 C 0.22437(15) 0.99247(17) 0.15926(8) 0.0276(3) Uani 1.000000 .
 C3 C 0.23793(18) 1.12913(19) 0.15990(9) 0.0359(4) Uani 1.000000 .
 C4 C 0.35439(18) 1.20894(17) 0.13210(9) 0.0363(4) Uani 1.000000 .
 C5 C 0.45821(17) 1.15178(17) 0.10376(10) 0.0337(4) Uani 1.000000 .
 C6 C 0.44563(15) 1.01496(16) 0.10277(8) 0.0266(3) Uani 1.000000 .
 C7 C 0.29353(14) 0.53188(15) 0.05763(7) 0.0220(3) Uani 1.000000 .
 C8 C 0.36301(17) 0.56780(17) -0.00191(8) 0.0315(3) Uani 1.000000 .
 C9 C 0.2894(2) 0.50561(18) -0.07514(9) 0.0378(4) Uani 1.000000 .
 C10 C 0.14827(19) 0.40983(18) -0.08804(9) 0.0363(4) Uani 1.000000 .
 C11 C 0.08166(17) 0.37549(18) -0.02759(9) 0.0356(4) Uani 1.000000 .
 C12 C 0.15461(16) 0.43578(16) 0.04600(9) 0.0297(3) Uani 1.000000 .
 C13 C 0.14876(14) 0.58909(15) 0.25699(7) 0.0220(3) Uani 1.000000 .
 C14 C 0.03545(16) 0.60725(17) 0.29568(9) 0.0309(3) Uani 1.000000 .
 C15 C -0.01100(17) 0.52826(19) 0.34675(9) 0.0376(4) Uani 1.000000 .
 C16 C 0.05557(17) 0.43220(18) 0.35974(9) 0.0353(4) Uani 1.000000 .
 C17 C 0.16838(17) 0.41516(17) 0.32053(9) 0.0327(3) Uani 1.000000 .
 C18 C 0.21553(15) 0.49271(16) 0.26879(8) 0.0271(3) Uani 1.000000 .
 C19 C 0.67130(14) 1.23477(15) 0.38993(7) 0.0218(3) Uani 1.000000 .
 C20 C 0.69999(16) 1.33283(16) 0.45792(8) 0.0269(3) Uani 1.000000 .
 C21 C 0.65346(17) 1.44754(17) 0.46198(9) 0.0329(3) Uani 1.000000 .
 C22 C 0.57909(18) 1.46433(18) 0.39836(9) 0.0339(3) Uani 1.000000 .
 C23 C 0.55270(16) 1.36613(16) 0.33048(9) 0.0309(3) Uani 1.000000 .
 C24 C 0.59870(15) 1.25046(16) 0.32544(8) 0.0261(3) Uani 1.000000 .
 C25 C 0.98948(14) 1.03526(15) 0.39228(8) 0.0236(3) Uani 1.000000 .
 C26 C 1.09971(17) 1.01445(18) 0.35242(10) 0.0344(4) Uani 1.000000 .
 C27 C 1.24588(18) 1.0864(2) 0.38416(12) 0.0462(5) Uani 1.000000 .
 C28 C 1.27960(17) 1.17647(19) 0.45524(12) 0.0444(4) Uani 1.000000 .
 C29 C 1.16711(18) 1.19610(17) 0.49414(10) 0.0388(4) Uani 1.000000 .
 C30 C 1.02048(17) 1.12559(16) 0.46288(8) 0.0292(3) Uani 1.000000 .
 C31 C 0.82808(13) 1.08543(15) 0.20079(7) 0.0206(3) Uani 1.000000 .
 C32 C 0.83576(15) 0.96249(16) 0.15665(8) 0.0250(3) Uani 1.000000 .
 C33 C 0.84554(16) 0.95235(18) 0.08076(8) 0.0311(3) Uani 1.000000 .
 C34 C 0.84990(16) 1.06361(19) 0.04962(8) 0.0325(4) Uani 1.000000 .
 C35 C 0.84393(15) 1.18616(17) 0.09478(8) 0.0299(3) Uani 1.000000 .
 C36 C 0.83327(15) 1.19777(16) 0.17082(8) 0.0254(3) Uani 1.000000 .
 C37 C 0.45593(16) 0.82299(17) 0.35569(8) 0.0318(3) Uani 1.000000 .
 C38 C 0.61952(15) 0.70738(16) 0.26260(8) 0.0266(3) Uani 1.000000 .
 H1 H 0.468(2) 0.951(2) 0.2694(12) 0.045279 Uani 1.000000 .
 H2 H 0.585(2) 0.872(2) 0.2010(11) 0.046552 Uani 1.000000 .
 H3 H 0.134(2) 0.929(2) 0.1809(12) 0.053768 Uani 1.000000 .
 H4 H 0.151(3) 1.173(3) 0.1804(14) 0.062774 Uani 1.000000 .
 H5 H 0.364(3) 1.316(2) 0.1313(14) 0.060579 Uani 1.000000 .
 H6 H 0.548(2) 1.213(2) 0.0803(14) 0.061802 Uani 1.000000 .
 H7 H 0.528(2) 0.971(2) 0.0794(14) 0.053335 Uani 1.000000 .
 H8 H 0.474(2) 0.643(2) 0.0108(11) 0.046997 Uani 1.000000 .
 H9 H 0.347(3) 0.529(3) -0.1227(12) 0.059466 Uani 1.000000 .
 H10 H 0.093(3) 0.363(3) -0.1459(12) 0.067875 Uani 1.000000 .
 H11 H -0.032(2) 0.300(3) -0.0367(13) 0.067476 Uani 1.000000 .
 H12 H 0.103(2) 0.406(2) 0.0921(12) 0.054537 Uani 1.000000 .
 H13 H -0.010(2) 0.686(2) 0.2858(13) 0.052667 Uani 1.000000 .
 H14 H -0.101(3) 0.539(3) 0.3763(13) 0.064154 Uani 1.000000 .
 H15 H 0.013(3) 0.369(3) 0.4001(13) 0.063392 Uani 1.000000 .
 H16 H 0.218(3) 0.337(2) 0.3296(13) 0.057538 Uani 1.000000 .
 H17 H 0.300(2) 0.479(2) 0.2356(12) 0.049435 Uani 1.000000 .
 H18 H 0.761(2) 1.317(2) 0.5067(11) 0.048171 Uani 1.000000 .
 H19 H 0.677(3) 1.521(2) 0.5151(11) 0.055163 Uani 1.000000 .
 H20 H 0.545(3) 1.555(2) 0.4025(13) 0.056252 Uani 1.000000 .
 H21 H 0.494(3) 1.379(2) 0.2809(12) 0.059027 Uani 1.000000 .
 H22 H 0.574(2) 1.177(2) 0.2691(11) 0.051588 Uani 1.000000 .
 H23 H 1.067(2) 0.942(3) 0.2960(13) 0.062788 Uani 1.000000 .
 H24 H 1.332(3) 1.067(3) 0.3513(17) 0.079389 Uani 1.000000 .
 H25 H 1.398(2) 1.232(3) 0.4808(16) 0.075312 Uani 1.000000 .
 H26 H 1.194(2) 1.267(3) 0.5501(13) 0.062820 Uani 1.000000 .
 H27 H 0.934(2) 1.140(2) 0.4927(11) 0.045799 Uani 1.000000 .
 H28 H 0.832(2) 0.874(2) 0.1808(11) 0.046499 Uani 1.000000 .
 H29 H 0.850(3) 0.856(2) 0.0461(12) 0.057435 Uani 1.000000 .
 H30 H 0.855(3) 1.054(3) -0.0096(11) 0.059692 Uani 1.000000 .
 H31 H 0.846(2) 1.271(2) 0.0705(12) 0.054612 Uani 1.000000 .
 H32 H 0.830(2) 1.295(2) 0.2062(12) 0.048223 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1008(6) . ?
 Fe1 P2 2.1189(6) . ?
 Fe1 C37 1.7924(16) . ?
 Fe1 C38 1.7815(16) . ?
 Fe1 H1 1.50(2) . ?
 Fe1 H2 1.494(19) . ?
 P1 O1 1.6028(9) . ?
 P1 O2 1.6140(11) . ?
 P1 O3 1.6265(10) . ?
 P2 O4 1.6068(11) . ?
 P2 O5 1.6010(10) . ?
 P2 O6 1.6057(10) . ?
 O1 C1 1.3839(17) . ?
 O2 C7 1.3948(16) . ?
 O3 C13 1.3873(16) . ?
 O4 C19 1.3810(18) . ?
 O5 C25 1.3946(16) . ?
 O6 C31 1.3767(16) . ?
 O7 C37 1.138(2) . ?
 O8 C38 1.1430(19) . ?
 C1 C2 1.384(2) . ?
 C1 C6 1.3853(19) . ?
 C2 C3 1.391(2) . ?
 C2 H3 1.09(2) . ?
 C3 C4 1.389(2) . ?
 C3 H4 1.12(2) . ?
 C4 C5 1.393(2) . ?
 C4 H5 1.10(2) . ?
 C5 C6 1.393(2) . ?
 C5 H6 1.09(2) . ?
 C6 H7 1.10(2) . ?
 C7 C8 1.389(2) . ?
 C7 C12 1.380(2) . ?
 C8 C9 1.392(2) . ?
 C8 H8 1.09(2) . ?
 C9 C10 1.393(2) . ?
 C9 H9 1.11(2) . ?
 C10 C11 1.386(2) . ?
 C10 H10 1.09(2) . ?
 C11 C12 1.394(2) . ?
 C11 H11 1.12(2) . ?
 C12 H12 1.07(2) . ?
 C13 C14 1.389(2) . ?
 C13 C18 1.389(2) . ?
 C14 C15 1.391(2) . ?
 C14 H13 1.08(2) . ?
 C15 C16 1.391(3) . ?
 C15 H14 1.08(2) . ?
 C16 C17 1.387(2) . ?
 C16 H15 1.12(2) . ?
 C17 C18 1.393(2) . ?
 C17 H16 1.09(2) . ?
 C18 H17 1.08(2) . ?
 C19 C20 1.3864(19) . ?
 C19 C24 1.3919(19) . ?
 C20 C21 1.389(2) . ?
 C20 H18 1.10(2) . ?
 C21 C22 1.392(2) . ?
 C21 H19 1.07(2) . ?
 C22 C23 1.388(2) . ?
 C22 H20 1.08(2) . ?
 C23 C24 1.394(2) . ?
 C23 H21 1.09(2) . ?
 C24 H22 1.11(2) . ?
 C25 C26 1.382(2) . ?
 C25 C30 1.384(2) . ?
 C26 C27 1.392(2) . ?
 C26 H23 1.11(2) . ?
 C27 C28 1.388(3) . ?
 C27 H24 1.10(2) . ?
 C28 C29 1.388(3) . ?
 C28 H25 1.12(2) . ?
 C29 C30 1.392(2) . ?
 C29 H26 1.09(2) . ?
 C30 H27 1.07(2) . ?
 C31 C32 1.393(2) . ?
 C31 C36 1.3868(19) . ?
 C32 C33 1.390(2) . ?
 C32 H28 1.10(2) . ?
 C33 C34 1.391(2) . ?
 C33 H29 1.09(2) . ?
 C34 C35 1.391(2) . ?
 C34 H30 1.078(19) . ?
 C35 C36 1.392(2) . ?
 C35 H31 1.07(2) . ?
 C36 H32 1.09(2) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.367(16) . . ?
 C37 Fe1 P1 103.48(5) . . ?
 C37 Fe1 P2 95.98(5) . . ?
 C38 Fe1 P1 97.54(4) . . ?
 C38 Fe1 P2 95.00(4) . . ?
 C38 Fe1 C37 100.77(7) . . ?
 H1 Fe1 P1 81.9(8) . . ?
 H1 Fe1 P2 82.7(8) . . ?
 H1 Fe1 C37 86.6(8) . . ?
 H1 Fe1 C38 172.5(8) . . ?
 H2 Fe1 P1 76.1(8) . . ?
 H2 Fe1 P2 81.5(8) . . ?
 H2 Fe1 C37 168.5(9) . . ?
 H2 Fe1 C38 90.6(9) . . ?
 H2 Fe1 H1 82.0(12) . . ?
 O1 P1 Fe1 120.11(4) . . ?
 O2 P1 Fe1 113.93(4) . . ?
 O2 P1 O1 98.13(5) . . ?
 O3 P1 Fe1 121.63(4) . . ?
 O3 P1 O1 95.77(5) . . ?
 O3 P1 O2 103.23(5) . . ?
 O4 P2 Fe1 120.25(4) . . ?
 O5 P2 Fe1 111.52(4) . . ?
 O5 P2 O4 98.99(5) . . ?
 O6 P2 Fe1 123.05(4) . . ?
 O6 P2 O4 96.66(5) . . ?
 O6 P2 O5 102.45(5) . . ?
 C1 O1 P1 126.76(8) . . ?
 C7 O2 P1 123.63(9) . . ?
 C13 O3 P1 124.32(8) . . ?
 C19 O4 P2 128.02(8) . . ?
 C25 O5 P2 124.81(9) . . ?
 C31 O6 P2 130.45(9) . . ?
 C2 C1 O1 119.55(12) . . ?
 C6 C1 O1 118.60(12) . . ?
 C6 C1 C2 121.62(13) . . ?
 C3 C2 C1 119.15(14) . . ?
 H3 C2 C1 119.7(12) . . ?
 H3 C2 C3 121.2(12) . . ?
 C4 C3 C2 120.28(15) . . ?
 H4 C3 C2 119.4(13) . . ?
 H4 C3 C4 120.2(13) . . ?
 C5 C4 C3 119.74(15) . . ?
 H5 C4 C3 120.4(14) . . ?
 H5 C4 C5 119.8(14) . . ?
 C6 C5 C4 120.47(15) . . ?
 H6 C5 C4 120.0(12) . . ?
 H6 C5 C6 119.5(13) . . ?
 C5 C6 C1 118.73(14) . . ?
 H7 C6 C1 122.0(12) . . ?
 H7 C6 C5 119.3(12) . . ?
 C8 C7 O2 117.88(12) . . ?
 C12 C7 O2 120.28(13) . . ?
 C12 C7 C8 121.80(13) . . ?
 C9 C8 C7 118.77(14) . . ?
 H8 C8 C7 118.3(11) . . ?
 H8 C8 C9 122.9(11) . . ?
 C10 C9 C8 120.33(15) . . ?
 H9 C9 C8 118.7(12) . . ?
 H9 C9 C10 120.9(12) . . ?
 C11 C10 C9 119.71(14) . . ?
 H10 C10 C9 118.7(14) . . ?
 H10 C10 C11 121.6(14) . . ?
 C12 C11 C10 120.62(14) . . ?
 H11 C11 C10 120.8(12) . . ?
 H11 C11 C12 118.6(13) . . ?
 C11 C12 C7 118.76(15) . . ?
 H12 C12 C7 121.4(11) . . ?
 H12 C12 C11 119.8(11) . . ?
 C14 C13 O3 116.49(13) . . ?
 C18 C13 O3 122.91(12) . . ?
 C18 C13 C14 120.55(13) . . ?
 C15 C14 C13 119.51(15) . . ?
 H13 C14 C13 117.7(12) . . ?
 H13 C14 C15 122.8(12) . . ?
 C16 C15 C14 120.66(15) . . ?
 H14 C15 C14 120.5(14) . . ?
 H14 C15 C16 118.9(14) . . ?
 C17 C16 C15 119.09(14) . . ?
 H15 C16 C15 118.6(14) . . ?
 H15 C16 C17 122.3(14) . . ?
 C18 C17 C16 120.98(15) . . ?
 H16 C17 C16 118.8(12) . . ?
 H16 C17 C18 120.2(12) . . ?
 C17 C18 C13 119.19(14) . . ?
 H17 C18 C13 117.8(11) . . ?
 H17 C18 C17 123.0(11) . . ?
 C20 C19 O4 115.16(12) . . ?
 C24 C19 O4 123.76(12) . . ?
 C24 C19 C20 121.08(14) . . ?
 C21 C20 C19 119.44(14) . . ?
 H18 C20 C19 118.1(11) . . ?
 H18 C20 C21 122.4(11) . . ?
 C22 C21 C20 120.38(14) . . ?
 H19 C21 C20 117.5(13) . . ?
 H19 C21 C22 122.1(13) . . ?
 C23 C22 C21 119.52(15) . . ?
 H20 C22 C21 119.3(12) . . ?
 H20 C22 C23 121.2(12) . . ?
 C24 C23 C22 120.81(14) . . ?
 H21 C23 C22 119.3(13) . . ?
 H21 C23 C24 119.9(13) . . ?
 C23 C24 C19 118.75(13) . . ?
 H22 C24 C19 124.7(11) . . ?
 H22 C24 C23 116.5(11) . . ?
 C26 C25 O5 117.45(13) . . ?
 C30 C25 O5 120.51(13) . . ?
 C30 C25 C26 121.79(13) . . ?
 C27 C26 C25 119.07(16) . . ?
 H23 C26 C25 117.8(12) . . ?
 H23 C26 C27 123.1(12) . . ?
 C28 C27 C26 120.13(17) . . ?
 H24 C27 C26 117.7(15) . . ?
 H24 C27 C28 122.2(14) . . ?
 C29 C28 C27 119.81(14) . . ?
 H25 C28 C27 119.6(15) . . ?
 H25 C28 C29 120.6(15) . . ?
 C30 C29 C28 120.68(16) . . ?
 H26 C29 C28 119.6(13) . . ?
 H26 C29 C30 119.7(13) . . ?
 C29 C30 C25 118.51(15) . . ?
 H27 C30 C25 120.5(10) . . ?
 H27 C30 C29 121.0(11) . . ?
 C32 C31 O6 122.45(12) . . ?
 C36 C31 O6 116.19(13) . . ?
 C36 C31 C32 121.31(13) . . ?
 C33 C32 C31 118.82(14) . . ?
 H28 C32 C31 121.1(11) . . ?
 H28 C32 C33 120.1(11) . . ?
 C34 C33 C32 120.67(16) . . ?
 H29 C33 C32 118.8(12) . . ?
 H29 C33 C34 120.5(12) . . ?
 C35 C34 C33 119.70(14) . . ?
 H30 C34 C33 120.0(13) . . ?
 H30 C34 C35 120.3(13) . . ?
 C36 C35 C34 120.36(14) . . ?
 H31 C35 C34 119.6(13) . . ?
 H31 C35 C36 120.1(13) . . ?
 C35 C36 C31 119.13(15) . . ?
 H32 C36 C31 120.8(11) . . ?
 H32 C36 C35 120.1(11) . . ?
 O7 C37 Fe1 177.59(17) . . ?
 O8 C38 Fe1 177.30(13) . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_HAR_NoMoRe
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
data_QOSZON_HAR_SHADE3_1
_database_code_depnum_ccdc_archive      'CCDC 2263332'
_audit_creation_date               2022-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_exptl_refinement
;
      The Anisotropic Displacement Parameters for the hydrogen atoms were
      estimated by the SHADE3 program (http://shade.ki.ku.dk).
;
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_exptl_special_details
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   1.60
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'STOE IPDS software'
_computing_data_collection         'STOE IPDS software'
_computing_data_reduction          'STOE IPDS software'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max           0.2181
_refine_diff_density_min           -0.2457
_refine_diff_density_rms           0.0508
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     0.7311
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0297
_refine_ls_R_factor_gt             0.0198
_refine_ls_restrained_S_all        0.7311
_refine_ls_shift/su_max            0.0006
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0387P)²+0.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0465
_refine_ls_wR_factor_ref           0.0509
_olex2_refinement_description
;
1. Others
 Fixed U11: H1(0.049967) H2(0.041977) H3(0.030727) H4(0.034285) H5(0.04763)
 H6(0.043442) H7(0.039385) H8(0.039622) H9(0.059734) H10(0.065025)
 H11(0.044289) H12(0.040133) H13(0.042538) H14(0.049045) H15(0.065457)
 H16(0.056133) H17(0.039279) H18(0.059055) H19(0.059567) H20(0.054256)
 H21(0.0448) H22(0.043734) H23(0.036924) H24(0.033105) H25(0.043025)
 H26(0.058654) H27(0.046327) H28(0.042017) H29(0.048077) H30(0.063351)
 H31(0.057987) H32(0.047945)
 Fixed U12: H1(0.005798) H2(-0.00701) H3(-0.00414) H4(0.006179) H5(0.001751)
 H6(-0.005456) H7(0.001151) H8(-0.007155) H9(-0.006244) H10(-0.005018) H11(-
 0.004363) H12(-0.005017) H13(-0.003943) H14(-0.016571) H15(-0.022092) H16(-
 0.006341) H17(-0.00119) H18(-0.004799) H19(-0.003709) H20(0.00648)
 H21(0.003796) H22(0.000678) H23(-0.003107) H24(-0.001048) H25(-0.005395) H26(-
 0.008285) H27(-0.006285) H28(-0.002288) H29(-0.004651) H30(-0.012131) H31(-
 0.010394) H32(-0.003628)
 Fixed U13: H1(-0.003597) H2(0.005266) H3(0.001006) H4(-0.00303) H5(-0.008098)
 H6(-0.001725) H7(0.00281) H8(-0.002764) H9(0.001443) H10(-0.014037) H11(-
 0.015763) H12(-0.005799) H13(0.004262) H14(0.012145) H15(0.001791) H16(-
 0.01028) H17(-0.000661) H18(-0.003279) H19(0.004117) H20(-0.000313) H21(-
 0.005936) H22(-0.002513) H23(-0.00838) H24(-0.009892) H25(-0.026128) H26(-
 0.019848) H27(-0.006626) H28(0.003027) H29(0.01027) H30(0.012583)
 H31(0.002462) H32(0.000647)
 Fixed U22: H1(0.031227) H2(0.052084) H3(0.035782) H4(0.035577) H5(0.02713)
 H6(0.034941) H7(0.035642) H8(0.051153) H9(0.05995) H10(0.062829) H11(0.046192)
 H12(0.04336) H13(0.038195) H14(0.053857) H15(0.045665) H16(0.031249)
 H17(0.034657) H18(0.045692) H19(0.049972) H20(0.038288) H21(0.034998)
 H22(0.033091) H23(0.046259) H24(0.050729) H25(0.05552) H26(0.049343)
 H27(0.049453) H28(0.032948) H29(0.044058) H30(0.052944) H31(0.035628)
 H32(0.031103)
 Fixed U23: H1(0.000188) H2(0.006677) H3(-0.001471) H4(-0.006225) H5(0.00211)
 H6(0.007409) H7(-0.000466) H8(-0.004019) H9(-0.005285) H10(-0.010023) H11(-
 0.007931) H12(0.000117) H13(0.002318) H14(0.004051) H15(0.017193)
 H16(0.011139) H17(0.003162) H18(-0.001518) H19(-0.018412) H20(-0.01616) H21(-
 0.002684) H22(-0.005095) H23(-0.009054) H24(-0.008034) H25(-0.007186) H26(-
 0.005688) H27(-0.002935) H28(0.002509) H29(-0.006408) H30(0.005193)
 H31(0.010984) H32(-0.001202)
 Fixed U33: H1(0.04917) H2(0.03111) H3(0.0537) H4(0.06365) H5(0.06407)
 H6(0.04452) H7(0.0391) H8(0.03506) H9(0.03039) H10(0.03339) H11(0.04754)
 H12(0.03932) H13(0.05519) H14(0.05969) H15(0.05813) H16(0.0554) H17(0.04434)
 H18(0.03148) H19(0.04072) H20(0.0587) H21(0.04428) H22(0.03106) H23(0.04794)
 H24(0.0682) H25(0.06714) H26(0.0421) H27(0.03765) H28(0.03856) H29(0.03828)
 H30(0.03163) H31(0.04017) H32(0.03656)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.531702(18) 0.836466(19) 0.270676(9) 0.01845(5) Uani 1.000000 .
 P1 P 0.35096(3) 0.72595(3) 0.185417(17) 0.01838(7) Uani 1.000000 .
 P2 P 0.72501(3) 1.00381(3) 0.322138(16) 0.01833(7) Uani 1.000000 .
 O1 O 0.30696(10) 0.79744(9) 0.12204(5) 0.0248(2) Uani 1.000000 .
 O2 O 0.37089(9) 0.59222(9) 0.13041(5) 0.02289(19) Uani 1.000000 .
 O3 O 0.18561(9) 0.66713(9) 0.20473(5) 0.0237(2) Uani 1.000000 .
 O4 O 0.71938(10) 1.12336(10) 0.39185(5) 0.0248(2) Uani 1.000000 .
 O5 O 0.84516(9) 0.95249(9) 0.36179(5) 0.0237(2) Uani 1.000000 .
 O6 O 0.82088(9) 1.10485(9) 0.27663(5) 0.0250(2) Uani 1.000000 .
 O7 O 0.40856(13) 0.81929(15) 0.41022(6) 0.0553(3) Uani 1.000000 .
 O8 O 0.67923(12) 0.62712(12) 0.25560(6) 0.0419(3) Uani 1.000000 .
 C1 C 0.32779(13) 0.93698(13) 0.13016(6) 0.0198(3) Uani 1.000000 .
 C2 C 0.22445(14) 0.99263(15) 0.15932(7) 0.0271(3) Uani 1.000000 .
 C3 C 0.23801(17) 1.12922(17) 0.15994(8) 0.0353(3) Uani 1.000000 .
 C4 C 0.35455(17) 1.20898(16) 0.13207(9) 0.0359(3) Uani 1.000000 .
 C5 C 0.45817(15) 1.15165(16) 0.10380(9) 0.0331(3) Uani 1.000000 .
 C6 C 0.44558(14) 1.01500(15) 0.10274(7) 0.0260(3) Uani 1.000000 .
 C7 C 0.29358(13) 0.53191(13) 0.05767(7) 0.0215(3) Uani 1.000000 .
 C8 C 0.36304(16) 0.56778(15) -0.00196(8) 0.0309(3) Uani 1.000000 .
 C9 C 0.28935(18) 0.50545(16) -0.07506(8) 0.0371(4) Uani 1.000000 .
 C10 C 0.14822(17) 0.40978(16) -0.08809(8) 0.0356(3) Uani 1.000000 .
 C11 C 0.08168(16) 0.37556(16) -0.02754(8) 0.0353(3) Uani 1.000000 .
 C12 C 0.15462(14) 0.43583(15) 0.04590(8) 0.0291(3) Uani 1.000000 .
 C13 C 0.14880(13) 0.58909(13) 0.25701(7) 0.0214(3) Uani 1.000000 .
 C14 C 0.03556(14) 0.60727(16) 0.29573(8) 0.0302(3) Uani 1.000000 .
 C15 C -0.01089(16) 0.52839(18) 0.34674(8) 0.0372(4) Uani 1.000000 .
 C16 C 0.05554(16) 0.43227(16) 0.35970(8) 0.0348(3) Uani 1.000000 .
 C17 C 0.16836(16) 0.41513(16) 0.32056(8) 0.0324(3) Uani 1.000000 .
 C18 C 0.21556(14) 0.49273(15) 0.26878(8) 0.0269(3) Uani 1.000000 .
 C19 C 0.67136(13) 1.23479(13) 0.38984(7) 0.0214(3) Uani 1.000000 .
 C20 C 0.70012(14) 1.33292(14) 0.45794(7) 0.0263(3) Uani 1.000000 .
 C21 C 0.65343(16) 1.44762(16) 0.46200(8) 0.0322(3) Uani 1.000000 .
 C22 C 0.57914(16) 1.46441(16) 0.39842(8) 0.0337(3) Uani 1.000000 .
 C23 C 0.55272(15) 1.36613(15) 0.33060(8) 0.0302(3) Uani 1.000000 .
 C24 C 0.59870(14) 1.25055(14) 0.32547(7) 0.0258(3) Uani 1.000000 .
 C25 C 0.98952(13) 1.03521(14) 0.39225(7) 0.0232(3) Uani 1.000000 .
 C26 C 1.09989(15) 1.01461(17) 0.35247(9) 0.0343(3) Uani 1.000000 .
 C27 C 1.24564(17) 1.08633(19) 0.38429(11) 0.0458(4) Uani 1.000000 .
 C28 C 1.27969(16) 1.17643(18) 0.45518(10) 0.0441(4) Uani 1.000000 .
 C29 C 1.16706(16) 1.19611(16) 0.49416(9) 0.0380(4) Uani 1.000000 .
 C30 C 1.02049(15) 1.12553(15) 0.46285(8) 0.0286(3) Uani 1.000000 .
 C31 C 0.82802(12) 1.08537(14) 0.20077(7) 0.0202(3) Uani 1.000000 .
 C32 C 0.83573(14) 0.96245(15) 0.15667(7) 0.0245(3) Uani 1.000000 .
 C33 C 0.84569(15) 0.95265(17) 0.08086(8) 0.0306(3) Uani 1.000000 .
 C34 C 0.84993(15) 1.06353(17) 0.04961(7) 0.0320(3) Uani 1.000000 .
 C35 C 0.84394(14) 1.18615(16) 0.09480(8) 0.0296(3) Uani 1.000000 .
 C36 C 0.83330(14) 1.19779(15) 0.17081(7) 0.0252(3) Uani 1.000000 .
 C37 C 0.45608(15) 0.82301(16) 0.35564(8) 0.0313(3) Uani 1.000000 .
 C38 C 0.61941(14) 0.70737(15) 0.26258(7) 0.0263(3) Uani 1.000000 .
 H1 H 0.4683(19) 0.9517(18) 0.2688(10) 0.043455 Uani 1.000000 .
 H2 H 0.5857(18) 0.8740(19) 0.2012(9) 0.041723 Uani 1.000000 .
 H3 H 0.1338(18) 0.9291(18) 0.1804(10) 0.040070 Uani 1.000000 .
 H4 H 0.1532(19) 1.1731(19) 0.1807(11) 0.044504 Uani 1.000000 .
 H5 H 0.3637(19) 1.3145(19) 0.1310(11) 0.046276 Uani 1.000000 .
 H6 H 0.5491(18) 1.2142(19) 0.0809(10) 0.040968 Uani 1.000000 .
 H7 H 0.5258(19) 0.9704(18) 0.0791(9) 0.038043 Uani 1.000000 .
 H8 H 0.4747(18) 0.644(2) 0.0107(9) 0.041945 Uani 1.000000 .
 H9 H 0.343(2) 0.528(2) -0.1227(10) 0.050025 Uani 1.000000 .
 H10 H 0.092(2) 0.363(2) -0.1458(10) 0.053748 Uani 1.000000 .
 H11 H -0.0302(19) 0.3004(19) -0.0376(10) 0.046007 Uani 1.000000 .
 H12 H 0.1058(18) 0.4076(19) 0.0922(10) 0.040938 Uani 1.000000 .
 H13 H -0.0113(19) 0.684(2) 0.2855(10) 0.045308 Uani 1.000000 .
 H14 H -0.101(2) 0.539(2) 0.3762(11) 0.054197 Uani 1.000000 .
 H15 H 0.014(2) 0.368(2) 0.3999(11) 0.056417 Uani 1.000000 .
 H16 H 0.218(2) 0.338(2) 0.3292(10) 0.047594 Uani 1.000000 .
 H17 H 0.2996(18) 0.4777(18) 0.2361(10) 0.039425 Uani 1.000000 .
 H18 H 0.760(2) 1.3168(19) 0.5067(10) 0.045409 Uani 1.000000 .
 H19 H 0.677(2) 1.522(2) 0.5152(10) 0.050087 Uani 1.000000 .
 H20 H 0.545(2) 1.555(2) 0.4028(10) 0.050415 Uani 1.000000 .
 H21 H 0.4949(19) 1.3788(18) 0.2804(10) 0.041360 Uani 1.000000 .
 H22 H 0.5740(18) 1.1754(18) 0.2700(9) 0.035962 Uani 1.000000 .
 H23 H 1.0679(18) 0.9412(19) 0.2967(10) 0.043708 Uani 1.000000 .
 H24 H 1.3312(19) 1.070(2) 0.3523(11) 0.050678 Uani 1.000000 .
 H25 H 1.3963(19) 1.231(2) 0.4812(11) 0.055228 Uani 1.000000 .
 H26 H 1.1936(19) 1.266(2) 0.5502(10) 0.050032 Uani 1.000000 .
 H27 H 0.9339(19) 1.142(2) 0.4933(10) 0.044477 Uani 1.000000 .
 H28 H 0.8320(18) 0.8735(18) 0.1806(9) 0.037841 Uani 1.000000 .
 H29 H 0.8503(19) 0.856(2) 0.0461(10) 0.043471 Uani 1.000000 .
 H30 H 0.854(2) 1.053(2) -0.0097(9) 0.049309 Uani 1.000000 .
 H31 H 0.8457(19) 1.2714(19) 0.0703(10) 0.044595 Uani 1.000000 .
 H32 H 0.8288(18) 1.2951(19) 0.2060(9) 0.038536 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1012(6) . ?
 Fe1 P2 2.1190(6) . ?
 Fe1 C37 1.7907(14) . ?
 Fe1 C38 1.7809(15) . ?
 Fe1 H1 1.508(17) . ?
 Fe1 H2 1.500(16) . ?
 P1 O1 1.6029(9) . ?
 P1 O2 1.6145(10) . ?
 P1 O3 1.6254(9) . ?
 P2 O4 1.6067(10) . ?
 P2 O5 1.5994(9) . ?
 P2 O6 1.6064(9) . ?
 O1 C1 1.3834(15) . ?
 O2 C7 1.3937(14) . ?
 O3 C13 1.3876(15) . ?
 O4 C19 1.3808(16) . ?
 O5 C25 1.3952(14) . ?
 O6 C31 1.3766(14) . ?
 O7 C37 1.1395(18) . ?
 O8 C38 1.1432(17) . ?
 C1 C2 1.3854(18) . ?
 C1 C6 1.3855(17) . ?
 C2 C3 1.390(2) . ?
 C2 H3 1.082(17) . ?
 C3 C4 1.390(2) . ?
 C3 H4 1.107(18) . ?
 C4 C5 1.392(2) . ?
 C4 H5 1.083(18) . ?
 C5 C6 1.391(2) . ?
 C5 H6 1.097(17) . ?
 C6 H7 1.090(18) . ?
 C7 C8 1.3899(19) . ?
 C7 C12 1.3802(18) . ?
 C8 C9 1.391(2) . ?
 C8 H8 1.103(17) . ?
 C9 C10 1.393(2) . ?
 C9 H9 1.084(18) . ?
 C10 C11 1.387(2) . ?
 C10 H10 1.090(16) . ?
 C11 C12 1.3914(19) . ?
 C11 H11 1.102(17) . ?
 C12 H12 1.059(18) . ?
 C13 C14 1.3884(19) . ?
 C13 C18 1.3891(19) . ?
 C14 C15 1.389(2) . ?
 C14 H13 1.067(19) . ?
 C15 C16 1.391(2) . ?
 C15 H14 1.078(19) . ?
 C16 C17 1.386(2) . ?
 C16 H15 1.116(18) . ?
 C17 C18 1.3943(19) . ?
 C17 H16 1.086(19) . ?
 C18 H17 1.075(17) . ?
 C19 C20 1.3883(18) . ?
 C19 C24 1.3906(17) . ?
 C20 C21 1.390(2) . ?
 C20 H18 1.096(17) . ?
 C21 C22 1.391(2) . ?
 C21 H19 1.073(18) . ?
 C22 C23 1.388(2) . ?
 C22 H20 1.084(19) . ?
 C23 C24 1.393(2) . ?
 C23 H21 1.091(16) . ?
 C24 H22 1.106(16) . ?
 C25 C26 1.382(2) . ?
 C25 C30 1.3841(19) . ?
 C26 C27 1.389(2) . ?
 C26 H23 1.100(18) . ?
 C27 C28 1.386(3) . ?
 C27 H24 1.085(19) . ?
 C28 C29 1.390(2) . ?
 C28 H25 1.110(17) . ?
 C29 C30 1.3918(19) . ?
 C29 H26 1.092(18) . ?
 C30 H27 1.078(19) . ?
 C31 C32 1.392(2) . ?
 C31 C36 1.3872(18) . ?
 C32 C33 1.3888(18) . ?
 C32 H28 1.101(17) . ?
 C33 C34 1.388(2) . ?
 C33 H29 1.093(19) . ?
 C34 C35 1.392(2) . ?
 C34 H30 1.077(16) . ?
 C35 C36 1.3916(19) . ?
 C35 H31 1.075(17) . ?
 C36 H32 1.098(19) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.362(15) . . ?
 C37 Fe1 P1 103.51(4) . . ?
 C37 Fe1 P2 95.96(4) . . ?
 C38 Fe1 P1 97.51(4) . . ?
 C38 Fe1 P2 95.03(4) . . ?
 C38 Fe1 C37 100.76(7) . . ?
 H1 Fe1 P1 81.8(7) . . ?
 H1 Fe1 P2 82.7(7) . . ?
 H1 Fe1 C37 87.0(7) . . ?
 H1 Fe1 C38 172.1(7) . . ?
 H2 Fe1 P1 76.6(6) . . ?
 H2 Fe1 P2 80.9(7) . . ?
 H2 Fe1 C37 168.1(7) . . ?
 H2 Fe1 C38 90.9(7) . . ?
 H2 Fe1 H1 81.2(10) . . ?
 O1 P1 Fe1 120.12(3) . . ?
 O2 P1 Fe1 113.91(3) . . ?
 O2 P1 O1 98.13(5) . . ?
 O3 P1 Fe1 121.61(3) . . ?
 O3 P1 O1 95.80(5) . . ?
 O3 P1 O2 103.24(5) . . ?
 O4 P2 Fe1 120.24(4) . . ?
 O5 P2 Fe1 111.53(4) . . ?
 O5 P2 O4 99.03(5) . . ?
 O6 P2 Fe1 123.05(3) . . ?
 O6 P2 O4 96.63(5) . . ?
 O6 P2 O5 102.46(5) . . ?
 C1 O1 P1 126.74(7) . . ?
 C7 O2 P1 123.61(8) . . ?
 C13 O3 P1 124.37(7) . . ?
 C19 O4 P2 128.00(8) . . ?
 C25 O5 P2 124.88(8) . . ?
 C31 O6 P2 130.40(8) . . ?
 C2 C1 O1 119.59(11) . . ?
 C6 C1 O1 118.66(11) . . ?
 C6 C1 C2 121.51(12) . . ?
 C3 C2 C1 119.21(13) . . ?
 H3 C2 C1 119.8(9) . . ?
 H3 C2 C3 121.0(9) . . ?
 C4 C3 C2 120.23(14) . . ?
 H4 C3 C2 119.7(10) . . ?
 H4 C3 C4 120.0(10) . . ?
 C5 C4 C3 119.69(14) . . ?
 H5 C4 C3 120.4(10) . . ?
 H5 C4 C5 119.9(10) . . ?
 C6 C5 C4 120.59(13) . . ?
 H6 C5 C4 119.6(10) . . ?
 H6 C5 C6 119.8(10) . . ?
 C5 C6 C1 118.77(13) . . ?
 H7 C6 C1 121.3(9) . . ?
 H7 C6 C5 119.9(9) . . ?
 C8 C7 O2 117.91(11) . . ?
 C12 C7 O2 120.40(11) . . ?
 C12 C7 C8 121.65(12) . . ?
 C9 C8 C7 118.72(13) . . ?
 H8 C8 C7 118.6(9) . . ?
 H8 C8 C9 122.7(9) . . ?
 C10 C9 C8 120.53(14) . . ?
 H9 C9 C8 120.2(9) . . ?
 H9 C9 C10 119.2(9) . . ?
 C11 C10 C9 119.54(12) . . ?
 H10 C10 C9 119.3(10) . . ?
 H10 C10 C11 121.1(10) . . ?
 C12 C11 C10 120.63(13) . . ?
 H11 C11 C10 119.8(9) . . ?
 H11 C11 C12 119.6(9) . . ?
 C11 C12 C7 118.93(13) . . ?
 H12 C12 C7 120.1(9) . . ?
 H12 C12 C11 120.9(9) . . ?
 C14 C13 O3 116.52(12) . . ?
 C18 C13 O3 122.86(11) . . ?
 C18 C13 C14 120.56(12) . . ?
 C15 C14 C13 119.55(14) . . ?
 H13 C14 C13 117.9(10) . . ?
 H13 C14 C15 122.5(10) . . ?
 C16 C15 C14 120.67(14) . . ?
 H14 C15 C14 120.8(11) . . ?
 H14 C15 C16 118.5(11) . . ?
 C17 C16 C15 119.14(13) . . ?
 H15 C16 C15 119.3(11) . . ?
 H15 C16 C17 121.5(11) . . ?
 C18 C17 C16 120.92(14) . . ?
 H16 C17 C16 119.5(10) . . ?
 H16 C17 C18 119.6(10) . . ?
 C17 C18 C13 119.16(13) . . ?
 H17 C18 C13 118.8(9) . . ?
 H17 C18 C17 122.0(9) . . ?
 C20 C19 O4 115.07(11) . . ?
 C24 C19 O4 123.87(11) . . ?
 C24 C19 C20 121.06(13) . . ?
 C21 C20 C19 119.38(12) . . ?
 H18 C20 C19 118.2(10) . . ?
 H18 C20 C21 122.4(10) . . ?
 C22 C21 C20 120.40(13) . . ?
 H19 C21 C20 117.9(11) . . ?
 H19 C21 C22 121.7(11) . . ?
 C23 C22 C21 119.48(14) . . ?
 H20 C22 C21 119.0(10) . . ?
 H20 C22 C23 121.5(10) . . ?
 C24 C23 C22 120.92(13) . . ?
 H21 C23 C22 119.9(9) . . ?
 H21 C23 C24 119.2(9) . . ?
 C23 C24 C19 118.75(12) . . ?
 H22 C24 C19 123.5(9) . . ?
 H22 C24 C23 117.7(9) . . ?
 C26 C25 O5 117.58(12) . . ?
 C30 C25 O5 120.47(12) . . ?
 C30 C25 C26 121.71(12) . . ?
 C27 C26 C25 119.08(15) . . ?
 H23 C26 C25 118.1(9) . . ?
 H23 C26 C27 122.8(9) . . ?
 C28 C27 C26 120.37(16) . . ?
 H24 C27 C26 118.3(10) . . ?
 H24 C27 C28 121.3(10) . . ?
 C29 C28 C27 119.67(13) . . ?
 H25 C28 C27 120.2(11) . . ?
 H25 C28 C29 120.1(11) . . ?
 C30 C29 C28 120.62(15) . . ?
 H26 C29 C28 119.8(10) . . ?
 H26 C29 C30 119.6(10) . . ?
 C29 C30 C25 118.55(14) . . ?
 H27 C30 C25 121.4(9) . . ?
 H27 C30 C29 120.1(9) . . ?
 C32 C31 O6 122.47(11) . . ?
 C36 C31 O6 116.14(12) . . ?
 C36 C31 C32 121.33(12) . . ?
 C33 C32 C31 118.68(13) . . ?
 H28 C32 C31 121.2(9) . . ?
 H28 C32 C33 120.1(9) . . ?
 C34 C33 C32 120.89(15) . . ?
 H29 C33 C32 118.7(9) . . ?
 H29 C33 C34 120.4(9) . . ?
 C35 C34 C33 119.59(13) . . ?
 H30 C34 C33 119.8(11) . . ?
 H30 C34 C35 120.6(11) . . ?
 C36 C35 C34 120.37(13) . . ?
 H31 C35 C34 119.5(10) . . ?
 H31 C35 C36 120.2(10) . . ?
 C35 C36 C31 119.12(14) . . ?
 H32 C36 C31 121.1(9) . . ?
 H32 C36 C35 119.8(9) . . ?
 O7 C37 Fe1 177.59(15) . . ?
 O8 C38 Fe1 177.26(12) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 P1 O1 C1 -29.98(7) . . . . ?
 Fe1 P1 O2 C7 -157.59(7) . . . . ?
 Fe1 P1 O3 C13 -50.57(7) . . . . ?
 Fe1 P2 O4 C19 -79.73(7) . . . . ?
 Fe1 P2 O5 C25 171.80(8) . . . . ?
 Fe1 P2 O6 C31 -20.82(7) . . . . ?
 P1 O1 C1 C2 -84.60(10) . . . . ?
 P1 O1 C1 C6 100.91(10) . . . . ?
 P1 O2 C7 C8 97.67(11) . . . . ?
 P1 O2 C7 C12 -84.70(11) . . . . ?
 P1 O3 C13 C14 147.06(11) . . . . ?
 P1 O3 C13 C18 -35.67(11) . . . . ?
 P2 O4 C19 C20 -170.55(11) . . . . ?
 P2 O4 C19 C24 9.72(12) . . . . ?
 P2 O5 C25 C26 -105.54(11) . . . . ?
 P2 O5 C25 C30 79.96(11) . . . . ?
 P2 O6 C31 C32 -43.98(12) . . . . ?
 P2 O6 C31 C36 138.61(11) . . . . ?
 O1 C1 C2 C3 -173.28(11) . . . . ?
 O1 C1 C6 C5 173.46(11) . . . . ?
 O2 C7 C8 C9 178.06(13) . . . . ?
 O2 C7 C12 C11 -178.72(13) . . . . ?
 O3 C13 C14 C15 177.46(12) . . . . ?
 O3 C13 C18 C17 -177.75(12) . . . . ?
 O4 C19 C20 C21 -178.74(11) . . . . ?
 O4 C19 C24 C23 178.71(12) . . . . ?
 O5 C25 C26 C27 -174.32(13) . . . . ?
 O5 C25 C30 C29 173.84(12) . . . . ?
 O6 C31 C32 C33 -178.69(12) . . . . ?
 O6 C31 C36 C35 178.58(10) . . . . ?
 C1 C2 C3 C4 -0.43(14) . . . . ?
 C1 C6 C5 C4 0.17(15) . . . . ?
 C2 C3 C4 C5 -0.29(16) . . . . ?
 C3 C4 C5 C6 0.42(16) . . . . ?
 C7 C8 C9 C10 0.50(17) . . . . ?
 C7 C12 C11 C10 0.95(17) . . . . ?
 C8 C9 C10 C11 -0.71(19) . . . . ?
 C9 C10 C11 C12 -0.03(18) . . . . ?
 C13 C14 C15 C16 0.42(16) . . . . ?
 C13 C18 C17 C16 0.51(16) . . . . ?
 C14 C15 C16 C17 -0.49(18) . . . . ?
 C15 C16 C17 C18 0.02(17) . . . . ?
 C19 C20 C21 C22 -0.27(15) . . . . ?
 C19 C24 C23 C22 0.29(15) . . . . ?
 C20 C21 C22 C23 -0.43(16) . . . . ?
 C21 C22 C23 C24 0.42(16) . . . . ?
 C25 C26 C27 C28 0.48(18) . . . . ?
 C25 C30 C29 C28 0.17(16) . . . . ?
 C26 C27 C28 C29 -0.7(2) . . . . ?
 C27 C28 C29 C30 0.41(19) . . . . ?
 C31 C32 C33 C34 0.87(14) . . . . ?
 C31 C36 C35 C34 -0.32(14) . . . . ?
 C32 C33 C34 C35 -0.08(15) . . . . ?
 C33 C34 C35 C36 -0.20(15) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_HAR_SHADE3_1
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
data_QOSZON_HAR_SHADE3
_database_code_depnum_ccdc_archive      'CCDC 2263340'
_audit_creation_date               2022-03-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_exptl_refinement
;
      The Anisotropic Displacement Parameters for the hydrogen atoms were
      estimated by the SHADE3 program (http://shade.ki.ku.dk).
;
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.2192
_refine_diff_density_min           -0.2435
_refine_diff_density_rms           0.0507
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     0.7266
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0296
_refine_ls_R_factor_gt             0.0197
_refine_ls_restrained_S_all        0.7266
_refine_ls_shift/su_max            0.0005
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0364P)²+0.4163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0457
_refine_ls_wR_factor_ref           0.0500
_olex2_refinement_description
;
1. Others
 Fixed U11: H1(0.049153) H2(0.041276) H3(0.030196) H4(0.035181) H5(0.050432)
 H6(0.046405) H7(0.039907) H8(0.0397) H9(0.062421) H10(0.068868) H11(0.04595)
 H12(0.039828) H13(0.040577) H14(0.047292) H15(0.064838) H16(0.05505)
 H17(0.037585) H18(0.060587) H19(0.063384) H20(0.058047) H21(0.046864)
 H22(0.043903) H23(0.035552) H24(0.032038) H25(0.043433) H26(0.060108)
 H27(0.046317) H28(0.041301) H29(0.048894) H30(0.066239) H31(0.061298)
 H32(0.049631)
 Fixed U12: H1(0.006454) H2(-0.007026) H3(-0.003397) H4(0.008488) H5(0.004003)
 H6(-0.004877) H7(0.000968) H8(-0.008737) H9(-0.009108) H10(-0.009066) H11(-
 0.008236) H12(-0.00725) H13(-0.003161) H14(-0.016024) H15(-0.021913) H16(-
 0.005876) H17(-0.001195) H18(-0.004111) H19(-0.002507) H20(0.008929)
 H21(0.005726) H22(0.00166) H23(-0.003446) H24(-0.002186) H25(-0.006887) H26(-
 0.009045) H27(-0.006001) H28(-0.0026) H29(-0.005588) H30(-0.01301) H31(-
 0.010406) H32(-0.003335)
 Fixed U13: H1(-0.003673) H2(0.005362) H3(0.000567) H4(-0.003211) H5(-
 0.007826) H6(-0.001298) H7(0.003165) H8(-0.002132) H9(0.002028) H10(-0.014338)
 H11(-0.015633) H12(-0.005012) H13(0.004354) H14(0.013594) H15(0.004326) H16(-
 0.008254) H17(0.000617) H18(-0.003239) H19(0.005662) H20(0.001387) H21(-
 0.005323) H22(-0.002457) H23(-0.007388) H24(-0.009137) H25(-0.026807) H26(-
 0.020526) H27(-0.006317) H28(0.003096) H29(0.011244) H30(0.013541)
 H31(0.003357) H32(0.001237)
 Fixed U22: H1(0.030568) H2(0.050845) H3(0.037349) H4(0.037823) H5(0.027921)
 H6(0.034626) H7(0.034857) H8(0.049792) H9(0.060982) H10(0.066566)
 H11(0.049186) H12(0.043878) H13(0.039597) H14(0.055666) H15(0.046723)
 H16(0.030706) H17(0.033793) H18(0.047292) H19(0.051662) H20(0.03857)
 H21(0.03457) H22(0.032145) H23(0.046227) H24(0.053511) H25(0.06133)
 H26(0.054936) H27(0.051966) H28(0.030845) H29(0.041954) H30(0.050914)
 H31(0.033583) H32(0.029298)
 Fixed U23: H1(0.000276) H2(0.006517) H3(-0.000524) H4(-0.004762) H5(0.003688)
 H6(0.008369) H7(-0.000449) H8(-0.004125) H9(-0.005972) H10(-0.011523) H11(-
 0.009162) H12(-0.000035) H13(0.002888) H14(0.005004) H15(0.0187) H16(0.012076)
 H17(0.003198) H18(-0.002568) H19(-0.020259) H20(-0.016915) H21(-0.002088) H22(-
 0.004987) H23(-0.009848) H24(-0.009722) H25(-0.00963) H26(-0.007954) H27(-
 0.0041) H28(0.001952) H29(-0.007456) H30(0.004786) H31(0.010691) H32(-0.002303)
 Fixed U33: H1(0.0483) H2(0.03012) H3(0.05379) H4(0.06532) H5(0.06541)
 H6(0.04448) H7(0.03794) H8(0.03406) H9(0.02956) H10(0.03369) H11(0.04897)
 H12(0.03992) H13(0.05587) H14(0.06158) H15(0.06068) H16(0.05723) H17(0.04424)
 H18(0.03066) H19(0.04149) H20(0.06142) H21(0.0449) H22(0.03019) H23(0.04729)
 H24(0.0696) H25(0.06851) H26(0.04196) H27(0.03631) H28(0.03791) H29(0.0379)
 H30(0.03116) H31(0.04051) H32(0.03675)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.531703(18) 0.836466(19) 0.270677(9) 0.01844(5) Uani 1.000000 .
 P1 P 0.35096(3) 0.72595(3) 0.185418(17) 0.01837(7) Uani 1.000000 .
 P2 P 0.72502(3) 1.00382(3) 0.322138(16) 0.01832(7) Uani 1.000000 .
 O1 O 0.30696(9) 0.79744(9) 0.12204(5) 0.0247(2) Uani 1.000000 .
 O2 O 0.37090(9) 0.59222(9) 0.13041(5) 0.02288(19) Uani 1.000000 .
 O3 O 0.18562(9) 0.66713(9) 0.20473(5) 0.0237(2) Uani 1.000000 .
 O4 O 0.71938(10) 1.12336(10) 0.39185(5) 0.0247(2) Uani 1.000000 .
 O5 O 0.84516(9) 0.95249(9) 0.36179(5) 0.0237(2) Uani 1.000000 .
 O6 O 0.82088(9) 1.10485(9) 0.27663(5) 0.0250(2) Uani 1.000000 .
 O7 O 0.40856(13) 0.81929(15) 0.41022(6) 0.0553(3) Uani 1.000000 .
 O8 O 0.67923(12) 0.62712(12) 0.25560(6) 0.0419(3) Uani 1.000000 .
 C1 C 0.32780(13) 0.93698(13) 0.13016(6) 0.0198(3) Uani 1.000000 .
 C2 C 0.22446(14) 0.99264(15) 0.15931(7) 0.0271(3) Uani 1.000000 .
 C3 C 0.23800(17) 1.12923(17) 0.15995(8) 0.0352(3) Uani 1.000000 .
 C4 C 0.35456(17) 1.20899(16) 0.13207(9) 0.0359(3) Uani 1.000000 .
 C5 C 0.45818(15) 1.15164(15) 0.10380(9) 0.0331(3) Uani 1.000000 .
 C6 C 0.44557(14) 1.01501(15) 0.10274(7) 0.0260(3) Uani 1.000000 .
 C7 C 0.29358(13) 0.53191(13) 0.05767(7) 0.0215(3) Uani 1.000000 .
 C8 C 0.36305(16) 0.56779(15) -0.00196(8) 0.0309(3) Uani 1.000000 .
 C9 C 0.28936(18) 0.50544(16) -0.07506(8) 0.0371(4) Uani 1.000000 .
 C10 C 0.14821(17) 0.40978(16) -0.08810(8) 0.0356(3) Uani 1.000000 .
 C11 C 0.08166(16) 0.37555(16) -0.02754(8) 0.0353(3) Uani 1.000000 .
 C12 C 0.15462(14) 0.43583(15) 0.04591(8) 0.0290(3) Uani 1.000000 .
 C13 C 0.14881(13) 0.58909(13) 0.25701(7) 0.0214(3) Uani 1.000000 .
 C14 C 0.03556(14) 0.60728(16) 0.29573(8) 0.0302(3) Uani 1.000000 .
 C15 C -0.01091(16) 0.52840(18) 0.34675(8) 0.0372(4) Uani 1.000000 .
 C16 C 0.05554(16) 0.43226(16) 0.35971(8) 0.0348(3) Uani 1.000000 .
 C17 C 0.16837(16) 0.41513(16) 0.32056(8) 0.0324(3) Uani 1.000000 .
 C18 C 0.21558(14) 0.49272(15) 0.26877(8) 0.0269(3) Uani 1.000000 .
 C19 C 0.67137(13) 1.23479(13) 0.38983(7) 0.0214(3) Uani 1.000000 .
 C20 C 0.70012(14) 1.33293(14) 0.45794(7) 0.0263(3) Uani 1.000000 .
 C21 C 0.65345(16) 1.44764(16) 0.46201(8) 0.0322(3) Uani 1.000000 .
 C22 C 0.57913(16) 1.46444(16) 0.39843(8) 0.0336(3) Uani 1.000000 .
 C23 C 0.55271(15) 1.36613(15) 0.33061(8) 0.0302(3) Uani 1.000000 .
 C24 C 0.59870(14) 1.25055(14) 0.32546(7) 0.0258(3) Uani 1.000000 .
 C25 C 0.98952(13) 1.03521(14) 0.39225(7) 0.0232(3) Uani 1.000000 .
 C26 C 1.09989(15) 1.01463(17) 0.35247(9) 0.0342(3) Uani 1.000000 .
 C27 C 1.24564(17) 1.08631(19) 0.38428(11) 0.0458(4) Uani 1.000000 .
 C28 C 1.27971(16) 1.17642(18) 0.45518(10) 0.0440(4) Uani 1.000000 .
 C29 C 1.16707(16) 1.19613(16) 0.49417(9) 0.0379(4) Uani 1.000000 .
 C30 C 1.02047(15) 1.12552(15) 0.46285(8) 0.0285(3) Uani 1.000000 .
 C31 C 0.82801(12) 1.08536(14) 0.20077(7) 0.0202(3) Uani 1.000000 .
 C32 C 0.83573(13) 0.96245(15) 0.15667(7) 0.0244(3) Uani 1.000000 .
 C33 C 0.84570(15) 0.95265(17) 0.08086(8) 0.0305(3) Uani 1.000000 .
 C34 C 0.84994(15) 1.06354(17) 0.04961(7) 0.0319(3) Uani 1.000000 .
 C35 C 0.84394(14) 1.18617(16) 0.09480(8) 0.0296(3) Uani 1.000000 .
 C36 C 0.83330(14) 1.19780(15) 0.17081(7) 0.0251(3) Uani 1.000000 .
 C37 C 0.45608(15) 0.82301(16) 0.35564(8) 0.0313(3) Uani 1.000000 .
 C38 C 0.61939(14) 0.70737(15) 0.26258(7) 0.0263(3) Uani 1.000000 .
 H1 H 0.4683(19) 0.9516(18) 0.2688(10) 0.042674 Uani 1.000000 .
 H2 H 0.5857(18) 0.8740(19) 0.2012(9) 0.040747 Uani 1.000000 .
 H3 H 0.1339(18) 0.9291(18) 0.1804(10) 0.040445 Uani 1.000000 .
 H4 H 0.1532(19) 1.173(2) 0.1808(11) 0.046108 Uani 1.000000 .
 H5 H 0.3638(19) 1.3146(19) 0.1310(11) 0.047921 Uani 1.000000 .
 H6 H 0.5491(19) 1.2142(19) 0.0810(10) 0.041837 Uani 1.000000 .
 H7 H 0.5257(18) 0.9703(18) 0.0791(9) 0.037568 Uani 1.000000 .
 H8 H 0.4748(18) 0.6440(19) 0.0107(9) 0.041184 Uani 1.000000 .
 H9 H 0.343(2) 0.528(2) -0.1228(9) 0.050987 Uani 1.000000 .
 H10 H 0.092(2) 0.363(2) -0.1458(10) 0.056375 Uani 1.000000 .
 H11 H -0.0304(19) 0.3005(19) -0.0377(10) 0.048036 Uani 1.000000 .
 H12 H 0.1058(18) 0.4075(18) 0.0923(10) 0.041209 Uani 1.000000 .
 H13 H -0.0113(19) 0.684(2) 0.2856(10) 0.045348 Uani 1.000000 .
 H14 H -0.101(2) 0.539(2) 0.3763(11) 0.054846 Uani 1.000000 .
 H15 H 0.015(2) 0.368(2) 0.4000(11) 0.057414 Uani 1.000000 .
 H16 H 0.218(2) 0.3381(19) 0.3292(11) 0.047662 Uani 1.000000 .
 H17 H 0.2997(18) 0.4777(18) 0.2361(9) 0.038539 Uani 1.000000 .
 H18 H 0.760(2) 1.3169(19) 0.5067(10) 0.046180 Uani 1.000000 .
 H19 H 0.677(2) 1.522(2) 0.5153(10) 0.052179 Uani 1.000000 .
 H20 H 0.545(2) 1.555(2) 0.4028(11) 0.052679 Uani 1.000000 .
 H21 H 0.4949(19) 1.3787(18) 0.2804(10) 0.042111 Uani 1.000000 .
 H22 H 0.5740(18) 1.1754(18) 0.2701(9) 0.035412 Uani 1.000000 .
 H23 H 1.0680(18) 0.9411(19) 0.2968(10) 0.043023 Uani 1.000000 .
 H24 H 1.3312(19) 1.070(2) 0.3523(11) 0.051716 Uani 1.000000 .
 H25 H 1.3965(19) 1.231(2) 0.4812(11) 0.057758 Uani 1.000000 .
 H26 H 1.1936(19) 1.266(2) 0.5503(10) 0.052335 Uani 1.000000 .
 H27 H 0.9338(19) 1.142(2) 0.4934(9) 0.044864 Uani 1.000000 .
 H28 H 0.8320(18) 0.8734(18) 0.1805(9) 0.036685 Uani 1.000000 .
 H29 H 0.8502(19) 0.8556(19) 0.0460(10) 0.042916 Uani 1.000000 .
 H30 H 0.854(2) 1.053(2) -0.0098(9) 0.049437 Uani 1.000000 .
 H31 H 0.8457(19) 1.2715(19) 0.0704(10) 0.045130 Uani 1.000000 .
 H32 H 0.8287(18) 1.2950(19) 0.2060(9) 0.038560 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1012(6) . ?
 Fe1 P2 2.1190(6) . ?
 Fe1 C37 1.7906(14) . ?
 Fe1 C38 1.7808(15) . ?
 Fe1 H1 1.508(17) . ?
 Fe1 H2 1.501(15) . ?
 P1 O1 1.6029(9) . ?
 P1 O2 1.6146(10) . ?
 P1 O3 1.6253(9) . ?
 P2 O4 1.6067(10) . ?
 P2 O5 1.5993(9) . ?
 P2 O6 1.6064(9) . ?
 O1 C1 1.3834(15) . ?
 O2 C7 1.3937(14) . ?
 O3 C13 1.3877(15) . ?
 O4 C19 1.3808(16) . ?
 O5 C25 1.3952(14) . ?
 O6 C31 1.3766(14) . ?
 O7 C37 1.1396(18) . ?
 O8 C38 1.1433(17) . ?
 C1 C2 1.3854(18) . ?
 C1 C6 1.3854(17) . ?
 C2 C3 1.390(2) . ?
 C2 H3 1.082(17) . ?
 C3 C4 1.390(2) . ?
 C3 H4 1.107(18) . ?
 C4 C5 1.392(2) . ?
 C4 H5 1.083(18) . ?
 C5 C6 1.391(2) . ?
 C5 H6 1.097(17) . ?
 C6 H7 1.090(17) . ?
 C7 C8 1.3901(19) . ?
 C7 C12 1.3803(18) . ?
 C8 C9 1.391(2) . ?
 C8 H8 1.103(17) . ?
 C9 C10 1.393(2) . ?
 C9 H9 1.085(18) . ?
 C10 C11 1.387(2) . ?
 C10 H10 1.089(16) . ?
 C11 C12 1.3917(19) . ?
 C11 H11 1.102(17) . ?
 C12 H12 1.060(17) . ?
 C13 C14 1.3884(18) . ?
 C13 C18 1.3891(19) . ?
 C14 C15 1.390(2) . ?
 C14 H13 1.068(19) . ?
 C15 C16 1.391(2) . ?
 C15 H14 1.078(19) . ?
 C16 C17 1.386(2) . ?
 C16 H15 1.116(18) . ?
 C17 C18 1.3944(19) . ?
 C17 H16 1.085(19) . ?
 C18 H17 1.076(17) . ?
 C19 C20 1.3884(18) . ?
 C19 C24 1.3906(17) . ?
 C20 C21 1.390(2) . ?
 C20 H18 1.096(17) . ?
 C21 C22 1.391(2) . ?
 C21 H19 1.074(18) . ?
 C22 C23 1.388(2) . ?
 C22 H20 1.085(19) . ?
 C23 C24 1.393(2) . ?
 C23 H21 1.090(16) . ?
 C24 H22 1.105(16) . ?
 C25 C26 1.382(2) . ?
 C25 C30 1.3841(19) . ?
 C26 C27 1.389(2) . ?
 C26 H23 1.099(18) . ?
 C27 C28 1.386(3) . ?
 C27 H24 1.085(19) . ?
 C28 C29 1.390(2) . ?
 C28 H25 1.111(17) . ?
 C29 C30 1.3920(19) . ?
 C29 H26 1.093(18) . ?
 C30 H27 1.079(18) . ?
 C31 C32 1.392(2) . ?
 C31 C36 1.3874(18) . ?
 C32 C33 1.3889(18) . ?
 C32 H28 1.101(17) . ?
 C33 C34 1.388(2) . ?
 C33 H29 1.094(19) . ?
 C34 C35 1.392(2) . ?
 C34 H30 1.078(16) . ?
 C35 C36 1.3917(19) . ?
 C35 H31 1.076(17) . ?
 C36 H32 1.098(18) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.362(15) . . ?
 C37 Fe1 P1 103.50(4) . . ?
 C37 Fe1 P2 95.97(4) . . ?
 C38 Fe1 P1 97.51(4) . . ?
 C38 Fe1 P2 95.03(4) . . ?
 C38 Fe1 C37 100.76(7) . . ?
 H1 Fe1 P1 81.8(7) . . ?
 H1 Fe1 P2 82.7(7) . . ?
 H1 Fe1 C37 87.1(7) . . ?
 H1 Fe1 C38 172.1(7) . . ?
 H2 Fe1 P1 76.6(6) . . ?
 H2 Fe1 P2 80.9(6) . . ?
 H2 Fe1 C37 168.1(7) . . ?
 H2 Fe1 C38 90.9(7) . . ?
 H2 Fe1 H1 81.2(10) . . ?
 O1 P1 Fe1 120.12(3) . . ?
 O2 P1 Fe1 113.91(3) . . ?
 O2 P1 O1 98.13(5) . . ?
 O3 P1 Fe1 121.61(3) . . ?
 O3 P1 O1 95.80(5) . . ?
 O3 P1 O2 103.24(5) . . ?
 O4 P2 Fe1 120.24(4) . . ?
 O5 P2 Fe1 111.53(4) . . ?
 O5 P2 O4 99.03(5) . . ?
 O6 P2 Fe1 123.05(3) . . ?
 O6 P2 O4 96.63(5) . . ?
 O6 P2 O5 102.46(5) . . ?
 C1 O1 P1 126.74(7) . . ?
 C7 O2 P1 123.61(8) . . ?
 C13 O3 P1 124.38(7) . . ?
 C19 O4 P2 127.99(8) . . ?
 C25 O5 P2 124.88(8) . . ?
 C31 O6 P2 130.39(8) . . ?
 C2 C1 O1 119.60(11) . . ?
 C6 C1 O1 118.67(11) . . ?
 C6 C1 C2 121.49(12) . . ?
 C3 C2 C1 119.22(13) . . ?
 H3 C2 C1 119.7(9) . . ?
 H3 C2 C3 121.1(9) . . ?
 C4 C3 C2 120.23(14) . . ?
 H4 C3 C2 119.7(10) . . ?
 H4 C3 C4 120.0(10) . . ?
 C5 C4 C3 119.68(14) . . ?
 H5 C4 C3 120.4(10) . . ?
 H5 C4 C5 119.9(10) . . ?
 C6 C5 C4 120.59(13) . . ?
 H6 C5 C4 119.6(10) . . ?
 H6 C5 C6 119.8(10) . . ?
 C5 C6 C1 118.78(13) . . ?
 H7 C6 C1 121.2(9) . . ?
 H7 C6 C5 120.0(9) . . ?
 C8 C7 O2 117.90(11) . . ?
 C12 C7 O2 120.40(11) . . ?
 C12 C7 C8 121.66(12) . . ?
 C9 C8 C7 118.72(13) . . ?
 H8 C8 C7 118.6(9) . . ?
 H8 C8 C9 122.7(9) . . ?
 C10 C9 C8 120.53(14) . . ?
 H9 C9 C8 120.3(9) . . ?
 H9 C9 C10 119.1(9) . . ?
 C11 C10 C9 119.54(12) . . ?
 H10 C10 C9 119.3(10) . . ?
 H10 C10 C11 121.1(10) . . ?
 C12 C11 C10 120.62(13) . . ?
 H11 C11 C10 119.7(9) . . ?
 H11 C11 C12 119.7(9) . . ?
 C11 C12 C7 118.92(13) . . ?
 H12 C12 C7 120.1(9) . . ?
 H12 C12 C11 121.0(9) . . ?
 C14 C13 O3 116.52(12) . . ?
 C18 C13 O3 122.85(11) . . ?
 C18 C13 C14 120.58(12) . . ?
 C15 C14 C13 119.55(14) . . ?
 H13 C14 C13 118.0(9) . . ?
 H13 C14 C15 122.5(10) . . ?
 C16 C15 C14 120.66(14) . . ?
 H14 C15 C14 120.8(11) . . ?
 H14 C15 C16 118.6(11) . . ?
 C17 C16 C15 119.14(13) . . ?
 H15 C16 C15 119.3(11) . . ?
 H15 C16 C17 121.5(11) . . ?
 C18 C17 C16 120.92(14) . . ?
 H16 C17 C16 119.5(10) . . ?
 H16 C17 C18 119.6(10) . . ?
 C17 C18 C13 119.15(13) . . ?
 H17 C18 C13 118.9(9) . . ?
 H17 C18 C17 121.9(9) . . ?
 C20 C19 O4 115.07(11) . . ?
 C24 C19 O4 123.88(11) . . ?
 C24 C19 C20 121.06(13) . . ?
 C21 C20 C19 119.39(12) . . ?
 H18 C20 C19 118.2(10) . . ?
 H18 C20 C21 122.4(10) . . ?
 C22 C21 C20 120.40(13) . . ?
 H19 C21 C20 118.0(11) . . ?
 H19 C21 C22 121.6(11) . . ?
 C23 C22 C21 119.46(14) . . ?
 H20 C22 C21 119.1(10) . . ?
 H20 C22 C23 121.4(10) . . ?
 C24 C23 C22 120.93(13) . . ?
 H21 C23 C22 120.0(9) . . ?
 H21 C23 C24 119.1(9) . . ?
 C23 C24 C19 118.75(12) . . ?
 H22 C24 C19 123.5(9) . . ?
 H22 C24 C23 117.7(9) . . ?
 C26 C25 O5 117.58(12) . . ?
 C30 C25 O5 120.47(12) . . ?
 C30 C25 C26 121.71(12) . . ?
 C27 C26 C25 119.09(15) . . ?
 H23 C26 C25 118.1(9) . . ?
 H23 C26 C27 122.8(9) . . ?
 C28 C27 C26 120.36(16) . . ?
 H24 C27 C26 118.3(10) . . ?
 H24 C27 C28 121.3(10) . . ?
 C29 C28 C27 119.67(13) . . ?
 H25 C28 C27 120.1(11) . . ?
 H25 C28 C29 120.2(11) . . ?
 C30 C29 C28 120.61(15) . . ?
 H26 C29 C28 119.8(10) . . ?
 H26 C29 C30 119.5(10) . . ?
 C29 C30 C25 118.55(14) . . ?
 H27 C30 C25 121.4(9) . . ?
 H27 C30 C29 120.1(9) . . ?
 C32 C31 O6 122.48(11) . . ?
 C36 C31 O6 116.13(12) . . ?
 C36 C31 C32 121.34(12) . . ?
 C33 C32 C31 118.68(13) . . ?
 H28 C32 C31 121.3(9) . . ?
 H28 C32 C33 120.0(9) . . ?
 C34 C33 C32 120.90(15) . . ?
 H29 C33 C32 118.7(9) . . ?
 H29 C33 C34 120.4(9) . . ?
 C35 C34 C33 119.59(13) . . ?
 H30 C34 C33 119.8(11) . . ?
 H30 C34 C35 120.5(11) . . ?
 C36 C35 C34 120.37(13) . . ?
 H31 C35 C34 119.5(10) . . ?
 H31 C35 C36 120.1(10) . . ?
 C35 C36 C31 119.11(14) . . ?
 H32 C36 C31 121.1(9) . . ?
 H32 C36 C35 119.8(9) . . ?
 O7 C37 Fe1 177.59(15) . . ?
 O8 C38 Fe1 177.26(12) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 P1 O1 C1 -29.98(7) . . . . ?
 Fe1 P1 O2 C7 -157.59(7) . . . . ?
 Fe1 P1 O3 C13 -50.56(7) . . . . ?
 Fe1 P2 O4 C19 -79.74(7) . . . . ?
 Fe1 P2 O5 C25 171.80(8) . . . . ?
 Fe1 P2 O6 C31 -20.83(7) . . . . ?
 P1 O1 C1 C2 -84.61(10) . . . . ?
 P1 O1 C1 C6 100.91(10) . . . . ?
 P1 O2 C7 C8 97.67(11) . . . . ?
 P1 O2 C7 C12 -84.70(11) . . . . ?
 P1 O3 C13 C14 147.06(11) . . . . ?
 P1 O3 C13 C18 -35.68(11) . . . . ?
 P2 O4 C19 C20 -170.55(11) . . . . ?
 P2 O4 C19 C24 9.73(12) . . . . ?
 P2 O5 C25 C26 -105.54(11) . . . . ?
 P2 O5 C25 C30 79.96(11) . . . . ?
 P2 O6 C31 C32 -43.98(12) . . . . ?
 P2 O6 C31 C36 138.61(11) . . . . ?
 O1 C1 C2 C3 -173.28(11) . . . . ?
 O1 C1 C6 C5 173.47(11) . . . . ?
 O2 C7 C8 C9 178.05(13) . . . . ?
 O2 C7 C12 C11 -178.72(13) . . . . ?
 O3 C13 C14 C15 177.46(12) . . . . ?
 O3 C13 C18 C17 -177.75(12) . . . . ?
 O4 C19 C20 C21 -178.73(11) . . . . ?
 O4 C19 C24 C23 178.70(12) . . . . ?
 O5 C25 C26 C27 -174.32(13) . . . . ?
 O5 C25 C30 C29 173.85(12) . . . . ?
 O6 C31 C32 C33 -178.68(12) . . . . ?
 O6 C31 C36 C35 178.58(10) . . . . ?
 C1 C2 C3 C4 -0.43(14) . . . . ?
 C1 C6 C5 C4 0.16(15) . . . . ?
 C2 C3 C4 C5 -0.29(16) . . . . ?
 C3 C4 C5 C6 0.43(16) . . . . ?
 C7 C8 C9 C10 0.52(17) . . . . ?
 C7 C12 C11 C10 0.96(17) . . . . ?
 C8 C9 C10 C11 -0.73(19) . . . . ?
 C9 C10 C11 C12 -0.02(18) . . . . ?
 C13 C14 C15 C16 0.43(16) . . . . ?
 C13 C18 C17 C16 0.52(16) . . . . ?
 C14 C15 C16 C17 -0.50(18) . . . . ?
 C15 C16 C17 C18 0.03(17) . . . . ?
 C19 C20 C21 C22 -0.26(15) . . . . ?
 C19 C24 C23 C22 0.29(15) . . . . ?
 C20 C21 C22 C23 -0.43(16) . . . . ?
 C21 C22 C23 C24 0.42(16) . . . . ?
 C25 C26 C27 C28 0.47(18) . . . . ?
 C25 C30 C29 C28 0.16(16) . . . . ?
 C26 C27 C28 C29 -0.7(2) . . . . ?
 C27 C28 C29 C30 0.42(19) . . . . ?
 C31 C32 C33 C34 0.86(14) . . . . ?
 C31 C36 C35 C34 -0.32(14) . . . . ?
 C32 C33 C34 C35 -0.07(15) . . . . ?
 C33 C34 C35 C36 -0.20(15) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_HAR_SHADE3
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
data_QOSZON_IAM_0_HADPs
_database_code_depnum_ccdc_archive      'CCDC 2263336'
_audit_creation_date               2023-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 custom
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.550
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_exptl_special_details
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   (1.60
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'STOE IPDS software'
_computing_data_collection         'STOE IPDS software'
_computing_data_reduction          'STOE IPDS software'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max           0.3617
_refine_diff_density_min           -0.4728
_refine_diff_density_rms           0.0674
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     1.0058
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0437
_refine_ls_R_factor_gt             0.0329
_refine_ls_restrained_S_all        1.0058
_refine_ls_shift/su_max            -0.0009
_refine_ls_shift/su_mean           0.0001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0391P)²+1.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0782
_refine_ls_wR_factor_ref           0.0825
_olex2_refinement_description
;
1. Others
 Fixed U11: H(0) Ha(0) H2(0) H3(0) H4(0) H5(0) H6(0) H8(0) H9(0) H10(0) H11(0)
 H12(0) H14(0) H15(0) H16(0) H17(0) H18(0) H20(0) H21(0) H22(0) H23(0) H24(0)
 H26(0) H27(0) H28(0) H29(0) H30(0) H32(0) H33(0) H34(0) H35(0) H36(0)
 Fixed U12: H(0) Ha(0) H2(0) H3(0) H4(0) H5(0) H6(0) H8(0) H9(0) H10(0) H11(0)
 H12(0) H14(0) H15(0) H16(0) H17(0) H18(0) H20(0) H21(0) H22(0) H23(0) H24(0)
 H26(0) H27(0) H28(0) H29(0) H30(0) H32(0) H33(0) H34(0) H35(0) H36(0)
 Fixed U13: H(0) Ha(0) H2(0) H3(0) H4(0) H5(0) H6(0) H8(0) H9(0) H10(0) H11(0)
 H12(0) H14(0) H15(0) H16(0) H17(0) H18(0) H20(0) H21(0) H22(0) H23(0) H24(0)
 H26(0) H27(0) H28(0) H29(0) H30(0) H32(0) H33(0) H34(0) H35(0) H36(0)
 Fixed U22: H(0) Ha(0) H2(0) H3(0) H4(0) H5(0) H6(0) H8(0) H9(0) H10(0) H11(0)
 H12(0) H14(0) H15(0) H16(0) H17(0) H18(0) H20(0) H21(0) H22(0) H23(0) H24(0)
 H26(0) H27(0) H28(0) H29(0) H30(0) H32(0) H33(0) H34(0) H35(0) H36(0)
 Fixed U23: H(0) Ha(0) H2(0) H3(0) H4(0) H5(0) H6(0) H8(0) H9(0) H10(0) H11(0)
 H12(0) H14(0) H15(0) H16(0) H17(0) H18(0) H20(0) H21(0) H22(0) H23(0) H24(0)
 H26(0) H27(0) H28(0) H29(0) H30(0) H32(0) H33(0) H34(0) H35(0) H36(0)
 Fixed U33: H(0) Ha(0) H2(0) H3(0) H4(0) H5(0) H6(0) H8(0) H9(0) H10(0) H11(0)
 H12(0) H14(0) H15(0) H16(0) H17(0) H18(0) H20(0) H21(0) H22(0) H23(0) H24(0)
 H26(0) H27(0) H28(0) H29(0) H30(0) H32(0) H33(0) H34(0) H35(0) H36(0)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.53171(3) 0.83646(3) 0.270680(16) 0.01936(9) Uani 1.000000 .
 P1 P 0.35102(5) 0.72598(6) 0.18546(3) 0.01903(12) Uani 1.000000 .
 P2 P 0.72491(5) 1.00378(6) 0.32210(3) 0.01900(12) Uani 1.000000 .
 O1 O 0.30701(16) 0.79721(15) 0.12199(8) 0.0246(3) Uani 1.000000 .
 O2 O 0.37117(15) 0.59236(15) 0.13057(8) 0.0225(3) Uani 1.000000 .
 O3 O 0.18553(15) 0.66731(16) 0.20456(8) 0.0238(3) Uani 1.000000 .
 O4 O 0.71956(16) 1.12311(16) 0.39192(8) 0.0245(3) Uani 1.000000 .
 O5 O 0.84479(15) 0.95206(15) 0.36170(8) 0.0234(3) Uani 1.000000 .
 O6 O 0.82087(16) 1.10524(16) 0.27688(8) 0.0248(3) Uani 1.000000 .
 O7 O 0.4085(2) 0.8192(2) 0.41016(10) 0.0547(6) Uani 1.000000 .
 O8 O 0.6792(2) 0.6270(2) 0.25557(11) 0.0413(4) Uani 1.000000 .
 C1 C 0.3280(2) 0.9378(2) 0.13025(11) 0.0201(4) Uani 1.000000 .
 C2 C 0.2250(2) 0.9929(3) 0.15915(12) 0.0267(5) Uani 1.000000 .
 C3 C 0.2391(3) 1.1291(3) 0.15970(14) 0.0352(6) Uani 1.000000 .
 C4 C 0.3545(3) 1.2081(3) 0.13212(15) 0.0361(6) Uani 1.000000 .
 C5 C 0.4574(3) 1.1512(3) 0.10394(14) 0.0324(5) Uani 1.000000 .
 C6 C 0.4453(2) 1.0154(2) 0.10283(13) 0.0260(5) Uani 1.000000 .
 C7 C 0.2932(2) 0.5315(2) 0.05719(11) 0.0218(4) Uani 1.000000 .
 C8 C 0.3624(3) 0.5674(3) -0.00199(13) 0.0306(5) Uani 1.000000 .
 C9 C 0.2890(3) 0.5050(3) -0.07494(14) 0.0371(6) Uani 1.000000 .
 C10 C 0.1485(3) 0.4099(3) -0.08772(13) 0.0352(6) Uani 1.000000 .
 C11 C 0.0823(3) 0.3759(3) -0.02770(14) 0.0351(6) Uani 1.000000 .
 C12 C 0.1547(2) 0.4358(2) 0.04566(13) 0.0285(5) Uani 1.000000 .
 C13 C 0.1486(2) 0.5884(2) 0.25720(11) 0.0218(4) Uani 1.000000 .
 C14 C 0.0359(2) 0.6067(3) 0.29573(13) 0.0300(5) Uani 1.000000 .
 C15 C -0.0105(3) 0.5279(3) 0.34651(14) 0.0376(6) Uani 1.000000 .
 C16 C 0.0557(3) 0.4326(3) 0.35943(13) 0.0348(6) Uani 1.000000 .
 C17 C 0.1679(3) 0.4158(3) 0.32066(14) 0.0322(5) Uani 1.000000 .
 C18 C 0.2152(2) 0.4927(2) 0.26888(13) 0.0270(5) Uani 1.000000 .
 C19 C 0.6711(2) 1.2353(2) 0.38981(12) 0.0218(4) Uani 1.000000 .
 C20 C 0.6998(2) 1.3331(2) 0.45770(12) 0.0257(5) Uani 1.000000 .
 C21 C 0.6531(3) 1.4469(3) 0.46157(14) 0.0328(5) Uani 1.000000 .
 C22 C 0.5795(3) 1.4636(3) 0.39837(15) 0.0332(5) Uani 1.000000 .
 C23 C 0.5528(2) 1.3657(2) 0.33076(13) 0.0298(5) Uani 1.000000 .
 C24 C 0.5987(2) 1.2511(2) 0.32575(12) 0.0259(5) Uani 1.000000 .
 C25 C 0.9905(2) 1.0358(2) 0.39248(12) 0.0236(5) Uani 1.000000 .
 C26 C 1.0999(3) 1.0150(3) 0.35267(14) 0.0340(5) Uani 1.000000 .
 C27 C 1.2454(3) 1.0866(3) 0.38454(19) 0.0463(7) Uani 1.000000 .
 C28 C 1.2789(3) 1.1761(3) 0.45505(17) 0.0437(7) Uani 1.000000 .
 C29 C 1.1674(3) 1.1957(3) 0.49380(15) 0.0378(6) Uani 1.000000 .
 C30 C 1.0207(3) 1.1255(2) 0.46275(13) 0.0287(5) Uani 1.000000 .
 C31 C 0.8280(2) 1.0848(2) 0.20018(11) 0.0205(4) Uani 1.000000 .
 C32 C 0.8357(2) 0.9632(2) 0.15682(12) 0.0249(5) Uani 1.000000 .
 C33 C 0.8456(2) 0.9534(3) 0.08094(13) 0.0301(5) Uani 1.000000 .
 C34 C 0.8500(2) 1.0636(3) 0.05001(13) 0.0319(6) Uani 1.000000 .
 C35 C 0.8441(2) 1.1853(3) 0.09470(13) 0.0296(5) Uani 1.000000 .
 C36 C 0.8333(2) 1.1973(3) 0.17062(13) 0.0246(5) Uani 1.000000 .
 C37 C 0.4560(2) 0.8230(3) 0.35556(13) 0.0315(5) Uani 1.000000 .
 C38 C 0.6192(2) 0.7078(2) 0.26269(12) 0.0264(5) Uani 1.000000 .
 H H 0.4714(19) 0.9467(19) 0.2686(10) 0.000000 Uani 1.000000 .
 Ha H 0.5799(19) 0.8724(19) 0.2040(10) 0.000000 Uani 1.000000 .
 H2 H 0.149(2) 0.938(2) 0.1766(10) 0.000000 Uani 1.000000 .
 H3 H 0.167(2) 1.162(2) 0.1770(10) 0.000000 Uani 1.000000 .
 H4 H 0.3636(19) 1.299(2) 0.1320(10) 0.000000 Uani 1.000000 .
 H5 H 0.532(2) 1.202(2) 0.0860(10) 0.000000 Uani 1.000000 .
 H6 H 0.511(2) 0.975(2) 0.0818(10) 0.000000 Uani 1.000000 .
 H8 H 0.458(2) 0.634(2) 0.0079(10) 0.000000 Uani 1.000000 .
 H9 H 0.3336(19) 0.526(2) -0.1157(11) 0.000000 Uani 1.000000 .
 H10 H 0.1010(19) 0.372(2) -0.1382(11) 0.000000 Uani 1.000000 .
 H11 H -0.016(2) 0.310(2) -0.0351(10) 0.000000 Uani 1.000000 .
 H12 H 0.113(2) 0.413(2) 0.0855(11) 0.000000 Uani 1.000000 .
 H14 H -0.004(2) 0.671(2) 0.2861(10) 0.000000 Uani 1.000000 .
 H15 H -0.090(2) 0.539(2) 0.3723(10) 0.000000 Uani 1.000000 .
 H16 H 0.0229(19) 0.378(2) 0.3942(10) 0.000000 Uani 1.000000 .
 H17 H 0.209(2) 0.351(2) 0.3275(10) 0.000000 Uani 1.000000 .
 H18 H 0.288(2) 0.478(2) 0.2407(10) 0.000000 Uani 1.000000 .
 H20 H 0.7501(19) 1.3186(19) 0.4991(11) 0.000000 Uani 1.000000 .
 H21 H 0.6732(19) 1.507(2) 0.5048(11) 0.000000 Uani 1.000000 .
 H22 H 0.550(2) 1.535(2) 0.4029(10) 0.000000 Uani 1.000000 .
 H23 H 0.5015(19) 1.3779(19) 0.2853(10) 0.000000 Uani 1.000000 .
 H24 H 0.5821(19) 1.188(2) 0.2781(11) 0.000000 Uani 1.000000 .
 H26 H 1.0722(19) 0.952(2) 0.3056(11) 0.000000 Uani 1.000000 .
 H27 H 1.319(2) 1.072(2) 0.3589(10) 0.000000 Uani 1.000000 .
 H28 H 1.382(2) 1.224(2) 0.4776(10) 0.000000 Uani 1.000000 .
 H29 H 1.188(2) 1.257(2) 0.5416(11) 0.000000 Uani 1.000000 .
 H30 H 0.943(2) 1.137(2) 0.4883(10) 0.000000 Uani 1.000000 .
 H32 H 0.8345(19) 0.886(2) 0.1767(10) 0.000000 Uani 1.000000 .
 H33 H 0.8520(19) 0.877(2) 0.0544(11) 0.000000 Uani 1.000000 .
 H34 H 0.8517(19) 1.0523(19) -0.0007(11) 0.000000 Uani 1.000000 .
 H35 H 0.8479(19) 1.262(2) 0.0755(10) 0.000000 Uani 1.000000 .
 H36 H 0.8307(19) 1.280(2) 0.2003(10) 0.000000 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1004(7) . ?
 Fe1 P2 2.1181(8) . ?
 Fe1 C37 1.789(2) . ?
 Fe1 C38 1.776(3) . ?
 Fe1 H 1.442(18) . ?
 Fe1 Ha 1.428(17) . ?
 P1 O1 1.6024(14) . ?
 P1 O2 1.6135(17) . ?
 P1 O3 1.6251(15) . ?
 P2 O4 1.6058(16) . ?
 P2 O5 1.5996(15) . ?
 P2 O6 1.6056(15) . ?
 O1 C1 1.394(3) . ?
 O2 C7 1.406(2) . ?
 O3 C13 1.399(2) . ?
 O4 C19 1.391(3) . ?
 O5 C25 1.409(2) . ?
 O6 C31 1.391(2) . ?
 O7 C37 1.140(3) . ?
 O8 C38 1.149(3) . ?
 C1 C2 1.378(3) . ?
 C1 C6 1.381(3) . ?
 C2 C3 1.386(4) . ?
 C2 H2 0.914(19) . ?
 C3 C4 1.376(4) . ?
 C3 H3 0.92(2) . ?
 C4 C5 1.384(4) . ?
 C4 H4 0.92(2) . ?
 C5 C6 1.383(3) . ?
 C5 H5 0.891(19) . ?
 C6 H6 0.92(2) . ?
 C7 C8 1.382(3) . ?
 C7 C12 1.375(3) . ?
 C8 C9 1.388(3) . ?
 C8 H8 0.947(18) . ?
 C9 C10 1.386(4) . ?
 C9 H9 0.928(19) . ?
 C10 C11 1.376(4) . ?
 C10 H10 0.947(18) . ?
 C11 C12 1.388(3) . ?
 C11 H11 0.974(18) . ?
 C12 H12 0.905(19) . ?
 C13 C14 1.382(3) . ?
 C13 C18 1.381(3) . ?
 C14 C15 1.386(4) . ?
 C14 H14 0.91(2) . ?
 C15 C16 1.380(4) . ?
 C15 H15 0.954(19) . ?
 C16 C17 1.377(4) . ?
 C16 H16 0.953(19) . ?
 C17 C18 1.390(3) . ?
 C17 H17 0.90(2) . ?
 C18 H18 0.930(19) . ?
 C19 C20 1.384(3) . ?
 C19 C24 1.385(3) . ?
 C20 C21 1.381(4) . ?
 C20 H20 0.933(18) . ?
 C21 C22 1.382(4) . ?
 C21 H21 0.87(2) . ?
 C22 C23 1.382(4) . ?
 C22 H22 0.86(2) . ?
 C23 C24 1.383(3) . ?
 C23 H23 0.987(18) . ?
 C24 H24 0.950(19) . ?
 C25 C26 1.375(3) . ?
 C25 C30 1.377(3) . ?
 C26 C27 1.387(4) . ?
 C26 H26 0.93(2) . ?
 C27 C28 1.378(4) . ?
 C27 H27 0.915(19) . ?
 C28 C29 1.379(4) . ?
 C28 H28 0.982(18) . ?
 C29 C30 1.391(3) . ?
 C29 H29 0.936(19) . ?
 C30 H30 0.937(19) . ?
 C31 C32 1.376(3) . ?
 C31 C36 1.384(3) . ?
 C32 C33 1.390(3) . ?
 C32 H32 0.952(19) . ?
 C33 C34 1.379(4) . ?
 C33 H33 0.87(2) . ?
 C34 C35 1.380(4) . ?
 C34 H34 0.916(19) . ?
 C35 C36 1.390(3) . ?
 C35 H35 0.93(2) . ?
 C36 H36 0.93(2) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.35(2) . . ?
 C37 Fe1 P1 103.47(7) . . ?
 C37 Fe1 P2 96.00(7) . . ?
 C38 Fe1 P1 97.54(7) . . ?
 C38 Fe1 P2 95.01(7) . . ?
 C38 Fe1 C37 100.74(11) . . ?
 H Fe1 P1 81.7(7) . . ?
 H Fe1 P2 82.7(7) . . ?
 H Fe1 C37 87.3(7) . . ?
 H Fe1 C38 171.8(7) . . ?
 Ha Fe1 P1 75.6(7) . . ?
 Ha Fe1 P2 81.7(7) . . ?
 Ha Fe1 C37 167.3(7) . . ?
 Ha Fe1 C38 91.9(7) . . ?
 Ha Fe1 H 80.0(10) . . ?
 O1 P1 Fe1 120.18(6) . . ?
 O2 P1 Fe1 113.82(5) . . ?
 O2 P1 O1 98.09(8) . . ?
 O3 P1 Fe1 121.74(6) . . ?
 O3 P1 O1 95.64(8) . . ?
 O3 P1 O2 103.30(8) . . ?
 O4 P2 Fe1 120.31(6) . . ?
 O5 P2 Fe1 111.37(6) . . ?
 O5 P2 O4 98.95(8) . . ?
 O6 P2 Fe1 123.24(6) . . ?
 O6 P2 O4 96.49(8) . . ?
 O6 P2 O5 102.55(8) . . ?
 C1 O1 P1 126.59(12) . . ?
 C7 O2 P1 123.56(13) . . ?
 C13 O3 P1 124.12(12) . . ?
 C19 O4 P2 127.76(13) . . ?
 C25 O5 P2 124.65(13) . . ?
 C31 O6 P2 129.94(13) . . ?
 C2 C1 O1 119.53(19) . . ?
 C6 C1 O1 118.57(19) . . ?
 C6 C1 C2 121.6(2) . . ?
 C3 C2 C1 118.9(2) . . ?
 H2 C2 C1 118.7(12) . . ?
 H2 C2 C3 122.4(12) . . ?
 C4 C3 C2 120.5(2) . . ?
 H3 C3 C2 117.1(12) . . ?
 H3 C3 C4 122.4(12) . . ?
 C5 C4 C3 119.7(2) . . ?
 H4 C4 C3 120.7(12) . . ?
 H4 C4 C5 119.6(12) . . ?
 C6 C5 C4 120.7(2) . . ?
 H5 C5 C4 119.9(12) . . ?
 H5 C5 C6 119.4(13) . . ?
 C5 C6 C1 118.5(2) . . ?
 H6 C6 C1 120.1(12) . . ?
 H6 C6 C5 121.3(12) . . ?
 C8 C7 O2 117.80(18) . . ?
 C12 C7 O2 120.26(19) . . ?
 C12 C7 C8 121.9(2) . . ?
 C9 C8 C7 118.6(2) . . ?
 H8 C8 C7 119.7(11) . . ?
 H8 C8 C9 121.7(11) . . ?
 C10 C9 C8 120.4(2) . . ?
 H9 C9 C8 120.3(11) . . ?
 H9 C9 C10 119.3(11) . . ?
 C11 C10 C9 119.7(2) . . ?
 H10 C10 C9 117.8(11) . . ?
 H10 C10 C11 122.4(11) . . ?
 C12 C11 C10 120.7(2) . . ?
 H11 C11 C10 121.4(10) . . ?
 H11 C11 C12 117.9(11) . . ?
 C11 C12 C7 118.6(2) . . ?
 H12 C12 C7 119.8(11) . . ?
 H12 C12 C11 121.6(11) . . ?
 C14 C13 O3 116.3(2) . . ?
 C18 C13 O3 122.91(19) . . ?
 C18 C13 C14 120.8(2) . . ?
 C15 C14 C13 119.4(2) . . ?
 H14 C14 C13 117.2(12) . . ?
 H14 C14 C15 123.4(12) . . ?
 C16 C15 C14 120.7(2) . . ?
 H15 C15 C14 119.5(12) . . ?
 H15 C15 C16 119.8(11) . . ?
 C17 C16 C15 119.2(2) . . ?
 H16 C16 C15 120.3(11) . . ?
 H16 C16 C17 120.5(11) . . ?
 C18 C17 C16 121.2(2) . . ?
 H17 C17 C16 119.6(12) . . ?
 H17 C17 C18 119.2(12) . . ?
 C17 C18 C13 118.8(2) . . ?
 H18 C18 C13 119.8(12) . . ?
 H18 C18 C17 121.3(12) . . ?
 C20 C19 O4 114.98(18) . . ?
 C24 C19 O4 123.99(19) . . ?
 C24 C19 C20 121.0(2) . . ?
 C21 C20 C19 119.2(2) . . ?
 H20 C20 C19 117.9(12) . . ?
 H20 C20 C21 122.9(12) . . ?
 C22 C21 C20 120.5(2) . . ?
 H21 C21 C20 117.1(13) . . ?
 H21 C21 C22 122.3(13) . . ?
 C23 C22 C21 119.6(2) . . ?
 H22 C22 C21 118.2(12) . . ?
 H22 C22 C23 122.2(12) . . ?
 C24 C23 C22 120.7(2) . . ?
 H23 C23 C22 119.9(11) . . ?
 H23 C23 C24 119.4(11) . . ?
 C23 C24 C19 118.9(2) . . ?
 H24 C24 C19 122.4(12) . . ?
 H24 C24 C23 118.7(11) . . ?
 C26 C25 O5 117.3(2) . . ?
 C30 C25 O5 120.3(2) . . ?
 C30 C25 C26 122.2(2) . . ?
 C27 C26 C25 118.8(2) . . ?
 H26 C26 C25 118.0(11) . . ?
 H26 C26 C27 123.2(11) . . ?
 C28 C27 C26 120.3(3) . . ?
 H27 C27 C26 119.4(12) . . ?
 H27 C27 C28 120.2(12) . . ?
 C29 C28 C27 119.9(2) . . ?
 H28 C28 C27 119.4(11) . . ?
 H28 C28 C29 120.7(11) . . ?
 C30 C29 C28 120.8(2) . . ?
 H29 C29 C28 121.3(11) . . ?
 H29 C29 C30 117.9(11) . . ?
 C29 C30 C25 118.1(2) . . ?
 H30 C30 C25 119.9(11) . . ?
 H30 C30 C29 122.0(11) . . ?
 C32 C31 O6 122.58(19) . . ?
 C36 C31 O6 115.6(2) . . ?
 C36 C31 C32 121.8(2) . . ?
 C33 C32 C31 118.5(2) . . ?
 H32 C32 C31 122.7(12) . . ?
 H32 C32 C33 118.9(12) . . ?
 C34 C33 C32 120.8(2) . . ?
 H33 C33 C32 117.5(12) . . ?
 H33 C33 C34 121.6(12) . . ?
 C35 C34 C33 119.8(2) . . ?
 H34 C34 C33 118.6(12) . . ?
 H34 C34 C35 121.5(12) . . ?
 C36 C35 C34 120.4(2) . . ?
 H35 C35 C34 121.7(12) . . ?
 H35 C35 C36 117.9(12) . . ?
 C35 C36 C31 118.7(2) . . ?
 H36 C36 C31 121.5(11) . . ?
 H36 C36 C35 119.9(11) . . ?
 O7 C37 Fe1 177.6(3) . . ?
 O8 C38 Fe1 177.2(2) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 P1 O1 C1 -30.08(12) . . . . ?
 Fe1 P1 O2 C7 -157.61(12) . . . . ?
 Fe1 P1 O3 C13 -50.76(12) . . . . ?
 Fe1 P2 O4 C19 -79.80(11) . . . . ?
 Fe1 P2 O5 C25 171.86(13) . . . . ?
 Fe1 P2 O6 C31 -21.16(12) . . . . ?
 P1 O1 C1 C2 -84.67(18) . . . . ?
 P1 O1 C1 C6 101.06(17) . . . . ?
 P1 O2 C7 C8 97.58(18) . . . . ?
 P1 O2 C7 C12 -84.61(18) . . . . ?
 P1 O3 C13 C14 147.02(18) . . . . ?
 P1 O3 C13 C18 -35.51(19) . . . . ?
 P2 O4 C19 C20 -170.58(18) . . . . ?
 P2 O4 C19 C24 9.69(19) . . . . ?
 P2 O5 C25 C26 -105.59(19) . . . . ?
 P2 O5 C25 C30 79.95(18) . . . . ?
 P2 O6 C31 C32 -43.8(2) . . . . ?
 P2 O6 C31 C36 138.84(19) . . . . ?
 O1 C1 C2 C3 -173.28(18) . . . . ?
 O1 C1 C6 C5 173.38(18) . . . . ?
 O2 C7 C8 C9 178.0(2) . . . . ?
 O2 C7 C12 C11 -178.8(2) . . . . ?
 O3 C13 C14 C15 177.42(19) . . . . ?
 O3 C13 C18 C17 -177.9(2) . . . . ?
 O4 C19 C20 C21 -178.65(18) . . . . ?
 O4 C19 C24 C23 178.7(2) . . . . ?
 O5 C25 C26 C27 -174.2(2) . . . . ?
 O5 C25 C30 C29 173.7(2) . . . . ?
 O6 C31 C32 C33 -178.66(19) . . . . ?
 O6 C31 C36 C35 178.46(17) . . . . ?
 C1 C2 C3 C4 -0.3(2) . . . . ?
 C1 C6 C5 C4 0.2(2) . . . . ?
 C2 C3 C4 C5 -0.3(3) . . . . ?
 C3 C4 C5 C6 0.3(3) . . . . ?
 C7 C8 C9 C10 0.8(3) . . . . ?
 C7 C12 C11 C10 1.0(3) . . . . ?
 C8 C9 C10 C11 -0.8(3) . . . . ?
 C9 C10 C11 C12 -0.1(3) . . . . ?
 C13 C14 C15 C16 0.7(3) . . . . ?
 C13 C18 C17 C16 0.6(3) . . . . ?
 C14 C15 C16 C17 -0.6(3) . . . . ?
 C15 C16 C17 C18 -0.1(3) . . . . ?
 C19 C20 C21 C22 -0.5(3) . . . . ?
 C19 C24 C23 C22 0.4(3) . . . . ?
 C20 C21 C22 C23 -0.2(3) . . . . ?
 C21 C22 C23 C24 0.2(3) . . . . ?
 C25 C26 C27 C28 0.5(3) . . . . ?
 C25 C30 C29 C28 0.2(3) . . . . ?
 C26 C27 C28 C29 -0.7(3) . . . . ?
 C27 C28 C29 C30 0.3(3) . . . . ?
 C31 C32 C33 C34 1.0(2) . . . . ?
 C31 C36 C35 C34 -0.2(2) . . . . ?
 C32 C33 C34 C35 -0.2(3) . . . . ?
 C33 C34 C35 C36 -0.3(3) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_IAM_0_HADPs
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
_vrf_PLAT211_QOSZON_IAM_0_HADPs
;
PROBLEM: ADP of Atom H         is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE: Refinement was performed with all H ADPs set to 0 in order to
investigate how it changes positions of hydrogen atoms.
;
_vrf_PLAT217_QOSZON_IAM_0_HADPs
;
PROBLEM: Incomplete U(aniso) Data for ...................          H Check 
RESPONSE: Refinement was performed with all H ADPs set to 0 in order to
investigate how it changes positions of hydrogen atoms.
;
# end Validation Reply Form
data_QOSZON_IAM_NoMoRe
_database_code_depnum_ccdc_archive      'CCDC 2263330'
_audit_creation_date               2022-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.3487
_refine_diff_density_min           -0.3518
_refine_diff_density_rms           0.0603
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     1.0153
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0378
_refine_ls_R_factor_gt             0.0274
_refine_ls_restrained_S_all        1.0153
_refine_ls_shift/su_max            0.0005
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0387P)²+0.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0673
_refine_ls_wR_factor_ref           0.0708
_olex2_refinement_description
;
1. Others
 Fixed U11: H1(0.050977) H2(0.042491) H3(0.04886) H4(0.069459) H5(0.073945)
 H6(0.039787) H7(0.034042) H8(0.036927) H9(0.078461) H10(0.092306)
 H11(0.047231) H12(0.045037) H13(0.055014) H14(0.057958) H15(0.072488)
 H16(0.065137) H17(0.040052) H18(0.069379) H19(0.087128) H20(0.075566)
 H21(0.080912) H22(0.078032) H23(0.051872) H24(0.033231) H25(0.041251)
 H26(0.073729) H27(0.046261) H28(0.06228) H29(0.071721) H30(0.066995)
 H31(0.062909) H32(0.066919)
 Fixed U12: H1(0.007206) H2(-0.010574) H3(-0.007659) H4(0.015529) H5(-
 0.002243) H6(-0.013536) H7(0.006175) H8(-0.011394) H9(-0.006725) H10(-
 0.001162) H11(-0.019653) H12(-0.021316) H13(0.009045) H14(-0.005664) H15(-
 0.022415) H16(0.002547) H17(0.008092) H18(0.002003) H19(-0.003411)
 H20(0.008312) H21(0.012988) H22(0.010502) H23(-0.000622) H24(0.004354) H25(-
 0.011613) H26(-0.020088) H27(-0.002998) H28(-0.000641) H29(0.00229)
 H30(0.001409) H31(-0.001816) H32(-0.002509)
 Fixed U13: H1(-0.008177) H2(0.004444) H3(0.019963) H4(0.016165) H5(-0.013194)
 H6(-0.003154) H7(0.007127) H8(0.002922) H9(0.014146) H10(-0.025373) H11(-
 0.021122) H12(0.005057) H13(0.013107) H14(0.02722) H15(0.008522) H16(-
 0.004475) H17(0.008559) H18(-0.005438) H19(0.007231) H20(0.001658) H21(-
 0.022523) H22(-0.016654) H23(0.008626) H24(0.012444) H25(-0.033153) H26(-
 0.023603) H27(0.005052) H28(0.006693) H29(0.009165) H30(0.009199)
 H31(0.004136) H32(0.004151)
 Fixed U22: H1(0.033207) H2(0.062869) H3(0.052317) H4(0.046997) H5(0.026903)
 H6(0.045581) H7(0.042637) H8(0.052771) H9(0.064589) H10(0.07571) H11(0.08619)
 H12(0.071153) H13(0.042337) H14(0.071614) H15(0.063288) H16(0.04073)
 H17(0.044728) H18(0.045135) H19(0.041379) H20(0.030316) H21(0.043357)
 H22(0.041607) H23(0.07816) H24(0.082474) H25(0.073181) H26(0.065997)
 H27(0.053607) H28(0.028779) H29(0.056585) H30(0.084395) H31(0.047894)
 H32(0.030278)
 Fixed U23: H1(-0.000608) H2(0.006296) H3(0.000704) H4(-0.008812) H5(0.002311)
 H6(0.019155) H7(0.006452) H8(-0.001131) H9(0.004754) H10(-0.004533) H11(-
 0.010111) H12(0.00092) H13(0.001227) H14(0.000195) H15(0.019521) H16(0.020337)
 H17(0.010782) H18(0.001645) H19(-0.01303) H20(-0.004952) H21(0.004551) H22(-
 0.008661) H23(-0.026903) H24(-0.01844) H25(0.005765) H26(-0.003972) H27(-
 0.005552) H28(0.004284) H29(-0.018432) H30(0.010665) H31(0.026745) H32(-
 0.000621)
 Fixed U33: H1(0.051) H2(0.032) H3(0.058) H4(0.067) H5(0.076) H6(0.099)
 H7(0.08) H8(0.049) H9(0.034) H10(0.034) H11(0.064) H12(0.045) H13(0.06)
 H14(0.06) H15(0.053) H16(0.066) H17(0.063) H18(0.03) H19(0.039) H20(0.064)
 H21(0.051) H22(0.034) H23(0.057) H24(0.121) H25(0.107) H26(0.048) H27(0.038)
 H28(0.048) H29(0.044) H30(0.027) H31(0.053) H32(0.047)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.53170(3) 0.83647(3) 0.270683(13) 0.01977(8) Uani 1.000000 .
 P1 P 0.35104(4) 0.72598(5) 0.18545(2) 0.01946(10) Uani 1.000000 .
 P2 P 0.72486(4) 1.00381(5) 0.32211(2) 0.01934(10) Uani 1.000000 .
 O1 O 0.30700(13) 0.79717(13) 0.12198(7) 0.0249(3) Uani 1.000000 .
 O2 O 0.37128(13) 0.59228(13) 0.13061(6) 0.0230(3) Uani 1.000000 .
 O3 O 0.18561(12) 0.66731(13) 0.20456(7) 0.0242(3) Uani 1.000000 .
 O4 O 0.71942(13) 1.12304(14) 0.39192(6) 0.0250(3) Uani 1.000000 .
 O5 O 0.84476(13) 0.95203(13) 0.36170(7) 0.0240(3) Uani 1.000000 .
 O6 O 0.82076(13) 1.10512(13) 0.27691(6) 0.0250(3) Uani 1.000000 .
 O7 O 0.40858(18) 0.8193(2) 0.41021(8) 0.0552(5) Uani 1.000000 .
 O8 O 0.67906(16) 0.62690(17) 0.25554(9) 0.0417(4) Uani 1.000000 .
 C1 C 0.32784(18) 0.93779(18) 0.13018(9) 0.0207(4) Uani 1.000000 .
 C2 C 0.2250(2) 0.9926(2) 0.15919(10) 0.0277(4) Uani 1.000000 .
 C3 C 0.2386(2) 1.1292(2) 0.15974(11) 0.0360(5) Uani 1.000000 .
 C4 C 0.3546(2) 1.2085(2) 0.13217(12) 0.0366(5) Uani 1.000000 .
 C5 C 0.4577(2) 1.1513(2) 0.10379(12) 0.0331(5) Uani 1.000000 .
 C6 C 0.4454(2) 1.0153(2) 0.10286(10) 0.0267(4) Uani 1.000000 .
 C7 C 0.29318(18) 0.53138(19) 0.05713(10) 0.0221(4) Uani 1.000000 .
 C8 C 0.3626(2) 0.5674(2) -0.00199(11) 0.0313(4) Uani 1.000000 .
 C9 C 0.2891(3) 0.5052(2) -0.07506(11) 0.0380(5) Uani 1.000000 .
 C10 C 0.1484(2) 0.4100(2) -0.08774(11) 0.0357(5) Uani 1.000000 .
 C11 C 0.0822(2) 0.3758(2) -0.02778(12) 0.0356(5) Uani 1.000000 .
 C12 C 0.1547(2) 0.4355(2) 0.04583(11) 0.0293(4) Uani 1.000000 .
 C13 C 0.14860(18) 0.58850(19) 0.25725(9) 0.0220(4) Uani 1.000000 .
 C14 C 0.0355(2) 0.6067(2) 0.29558(11) 0.0305(4) Uani 1.000000 .
 C15 C -0.0107(2) 0.5279(2) 0.34652(12) 0.0376(5) Uani 1.000000 .
 C16 C 0.0558(2) 0.4327(2) 0.35948(11) 0.0350(5) Uani 1.000000 .
 C17 C 0.1681(2) 0.4154(2) 0.32056(11) 0.0327(5) Uani 1.000000 .
 C18 C 0.2154(2) 0.4929(2) 0.26887(11) 0.0275(4) Uani 1.000000 .
 C19 C 0.67118(18) 1.23530(19) 0.38982(10) 0.0220(4) Uani 1.000000 .
 C20 C 0.6997(2) 1.3332(2) 0.45776(10) 0.0264(4) Uani 1.000000 .
 C21 C 0.6533(2) 1.4471(2) 0.46172(11) 0.0329(4) Uani 1.000000 .
 C22 C 0.5794(2) 1.4640(2) 0.39847(12) 0.0340(4) Uani 1.000000 .
 C23 C 0.5528(2) 1.3657(2) 0.33071(11) 0.0307(4) Uani 1.000000 .
 C24 C 0.59880(19) 1.2510(2) 0.32567(10) 0.0262(4) Uani 1.000000 .
 C25 C 0.99051(18) 1.03597(19) 0.39252(10) 0.0239(4) Uani 1.000000 .
 C26 C 1.0998(2) 1.0149(2) 0.35257(12) 0.0342(5) Uani 1.000000 .
 C27 C 1.2456(2) 1.0866(3) 0.38449(15) 0.0460(6) Uani 1.000000 .
 C28 C 1.2787(2) 1.1761(2) 0.45511(15) 0.0440(6) Uani 1.000000 .
 C29 C 1.1674(2) 1.1959(2) 0.49395(13) 0.0381(5) Uani 1.000000 .
 C30 C 1.0206(2) 1.1253(2) 0.46261(11) 0.0292(4) Uani 1.000000 .
 C31 C 0.82817(17) 1.08486(19) 0.20017(9) 0.0208(4) Uani 1.000000 .
 C32 C 0.83570(19) 0.9631(2) 0.15686(10) 0.0253(4) Uani 1.000000 .
 C33 C 0.8458(2) 0.9529(2) 0.08080(11) 0.0306(4) Uani 1.000000 .
 C34 C 0.8499(2) 1.0638(2) 0.05000(11) 0.0323(5) Uani 1.000000 .
 C35 C 0.8441(2) 1.1855(2) 0.09464(11) 0.0300(4) Uani 1.000000 .
 C36 C 0.83314(19) 1.1977(2) 0.17078(10) 0.0256(4) Uani 1.000000 .
 C37 C 0.4560(2) 0.8231(2) 0.35548(11) 0.0318(5) Uani 1.000000 .
 C38 C 0.61911(19) 0.7077(2) 0.26265(10) 0.0269(4) Uani 1.000000 .
 H1 H 0.471(3) 0.946(2) 0.2678(13) 0.045061 Uani 1.000000 .
 H2 H 0.578(2) 0.871(3) 0.2038(12) 0.045787 Uani 1.000000 .
 H3 H 0.144(3) 0.933(3) 0.1776(14) 0.053059 Uani 1.000000 .
 H4 H 0.163(3) 1.166(3) 0.1787(15) 0.061152 Uani 1.000000 .
 H5 H 0.364(3) 1.305(3) 0.1321(16) 0.058949 Uani 1.000000 .
 H6 H 0.538(3) 1.205(3) 0.0863(17) 0.061456 Uani 1.000000 .
 H7 H 0.513(3) 0.973(3) 0.0799(16) 0.052226 Uani 1.000000 .
 H8 H 0.461(3) 0.633(3) 0.0081(13) 0.046232 Uani 1.000000 .
 H9 H 0.337(3) 0.528(3) -0.1188(14) 0.059017 Uani 1.000000 .
 H10 H 0.101(3) 0.374(3) -0.1379(15) 0.067339 Uani 1.000000 .
 H11 H -0.019(3) 0.308(3) -0.0357(15) 0.065807 Uani 1.000000 .
 H12 H 0.110(3) 0.409(3) 0.0875(14) 0.053730 Uani 1.000000 .
 H13 H -0.005(3) 0.676(3) 0.2865(15) 0.052450 Uani 1.000000 .
 H14 H -0.091(3) 0.541(3) 0.3736(15) 0.063191 Uani 1.000000 .
 H15 H 0.025(3) 0.378(3) 0.3952(15) 0.062925 Uani 1.000000 .
 H16 H 0.213(3) 0.349(3) 0.3285(15) 0.057289 Uani 1.000000 .
 H17 H 0.289(3) 0.476(3) 0.2395(15) 0.049260 Uani 1.000000 .
 H18 H 0.754(3) 1.319(3) 0.5008(13) 0.048171 Uani 1.000000 .
 H19 H 0.673(3) 1.511(3) 0.5084(14) 0.055836 Uani 1.000000 .
 H20 H 0.548(3) 1.539(3) 0.4020(15) 0.056627 Uani 1.000000 .
 H21 H 0.498(3) 1.376(3) 0.2850(15) 0.058423 Uani 1.000000 .
 H22 H 0.582(3) 1.187(3) 0.2773(14) 0.051213 Uani 1.000000 .
 H23 H 1.074(3) 0.950(3) 0.3052(16) 0.062344 Uani 1.000000 .
 H24 H 1.322(3) 1.069(3) 0.3572(19) 0.078902 Uani 1.000000 .
 H25 H 1.386(3) 1.227(3) 0.4791(18) 0.073811 Uani 1.000000 .
 H26 H 1.188(3) 1.258(3) 0.5435(15) 0.062575 Uani 1.000000 .
 H27 H 0.942(3) 1.136(3) 0.4888(13) 0.045956 Uani 1.000000 .
 H28 H 0.835(3) 0.882(3) 0.1783(14) 0.046353 Uani 1.000000 .
 H29 H 0.851(3) 0.869(3) 0.0527(14) 0.057435 Uani 1.000000 .
 H30 H 0.856(3) 1.054(3) -0.0029(14) 0.059463 Uani 1.000000 .
 H31 H 0.850(3) 1.267(3) 0.0759(14) 0.054601 Uani 1.000000 .
 H32 H 0.829(3) 1.283(3) 0.2011(14) 0.048066 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1004(7) . ?
 Fe1 P2 2.1180(7) . ?
 Fe1 C37 1.788(2) . ?
 Fe1 C38 1.776(2) . ?
 Fe1 H1 1.44(2) . ?
 Fe1 H2 1.42(2) . ?
 P1 O1 1.6022(12) . ?
 P1 O2 1.6141(14) . ?
 P1 O3 1.6245(12) . ?
 P2 O4 1.6053(14) . ?
 P2 O5 1.6001(13) . ?
 P2 O6 1.6044(12) . ?
 O1 C1 1.394(2) . ?
 O2 C7 1.408(2) . ?
 O3 C13 1.399(2) . ?
 O4 C19 1.391(2) . ?
 O5 C25 1.410(2) . ?
 O6 C31 1.393(2) . ?
 O7 C37 1.142(2) . ?
 O8 C38 1.149(2) . ?
 C1 C2 1.376(3) . ?
 C1 C6 1.381(2) . ?
 C2 C3 1.390(3) . ?
 C2 H3 0.98(3) . ?
 C3 C4 1.382(3) . ?
 C3 H4 0.97(3) . ?
 C4 C5 1.388(3) . ?
 C4 H5 0.99(3) . ?
 C5 C6 1.386(3) . ?
 C5 H6 0.93(3) . ?
 C6 H7 0.97(3) . ?
 C7 C8 1.382(3) . ?
 C7 C12 1.377(3) . ?
 C8 C9 1.389(3) . ?
 C8 H8 0.97(2) . ?
 C9 C10 1.388(3) . ?
 C9 H9 1.00(3) . ?
 C10 C11 1.376(3) . ?
 C10 H10 0.94(2) . ?
 C11 C12 1.392(3) . ?
 C11 H11 0.99(3) . ?
 C12 H12 0.96(3) . ?
 C13 C14 1.383(3) . ?
 C13 C18 1.382(3) . ?
 C14 C15 1.388(3) . ?
 C14 H13 0.96(3) . ?
 C15 C16 1.382(3) . ?
 C15 H14 0.98(3) . ?
 C16 C17 1.381(3) . ?
 C16 H15 0.97(3) . ?
 C17 C18 1.393(3) . ?
 C17 H16 0.95(3) . ?
 C18 H17 0.96(3) . ?
 C19 C20 1.385(3) . ?
 C19 C24 1.386(2) . ?
 C20 C21 1.382(3) . ?
 C20 H18 0.97(2) . ?
 C21 C22 1.384(3) . ?
 C21 H19 0.93(3) . ?
 C22 C23 1.387(3) . ?
 C22 H20 0.92(3) . ?
 C23 C24 1.385(3) . ?
 C23 H21 1.00(2) . ?
 C24 H22 0.96(2) . ?
 C25 C26 1.376(3) . ?
 C25 C30 1.373(3) . ?
 C26 C27 1.390(3) . ?
 C26 H23 0.95(3) . ?
 C27 C28 1.379(4) . ?
 C27 H24 0.96(3) . ?
 C28 C29 1.378(4) . ?
 C28 H25 1.02(2) . ?
 C29 C30 1.394(3) . ?
 C29 H26 0.97(3) . ?
 C30 H27 0.95(2) . ?
 C31 C32 1.376(3) . ?
 C31 C36 1.386(3) . ?
 C32 C33 1.393(3) . ?
 C32 H28 1.00(2) . ?
 C33 C34 1.385(3) . ?
 C33 H29 0.94(3) . ?
 C34 C35 1.379(3) . ?
 C34 H30 0.96(2) . ?
 C35 C36 1.394(3) . ?
 C35 H31 0.97(3) . ?
 C36 H32 0.96(3) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.35(2) . . ?
 C37 Fe1 P1 103.46(6) . . ?
 C37 Fe1 P2 96.00(6) . . ?
 C38 Fe1 P1 97.51(6) . . ?
 C38 Fe1 P2 95.06(6) . . ?
 C38 Fe1 C37 100.79(9) . . ?
 H1 Fe1 P1 81.2(9) . . ?
 H1 Fe1 P2 83.1(9) . . ?
 H1 Fe1 C37 87.6(10) . . ?
 H1 Fe1 C38 171.6(10) . . ?
 H2 Fe1 P1 75.0(9) . . ?
 H2 Fe1 P2 82.4(9) . . ?
 H2 Fe1 C37 167.3(10) . . ?
 H2 Fe1 C38 91.9(10) . . ?
 H2 Fe1 H1 79.7(14) . . ?
 O1 P1 Fe1 120.20(5) . . ?
 O2 P1 Fe1 113.78(5) . . ?
 O2 P1 O1 98.15(7) . . ?
 O3 P1 Fe1 121.72(5) . . ?
 O3 P1 O1 95.64(6) . . ?
 O3 P1 O2 103.30(7) . . ?
 O4 P2 Fe1 120.29(5) . . ?
 O5 P2 Fe1 111.34(5) . . ?
 O5 P2 O4 98.98(7) . . ?
 O6 P2 Fe1 123.22(5) . . ?
 O6 P2 O4 96.54(7) . . ?
 O6 P2 O5 102.54(7) . . ?
 C1 O1 P1 126.64(10) . . ?
 C7 O2 P1 123.47(11) . . ?
 C13 O3 P1 124.17(10) . . ?
 C19 O4 P2 127.78(11) . . ?
 C25 O5 P2 124.58(11) . . ?
 C31 O6 P2 130.07(11) . . ?
 C2 C1 O1 119.47(16) . . ?
 C6 C1 O1 118.44(16) . . ?
 C6 C1 C2 121.86(17) . . ?
 C3 C2 C1 118.99(18) . . ?
 H3 C2 C1 118.5(16) . . ?
 H3 C2 C3 122.5(16) . . ?
 C4 C3 C2 120.3(2) . . ?
 H4 C3 C2 118.3(17) . . ?
 H4 C3 C4 121.4(17) . . ?
 C5 C4 C3 119.72(19) . . ?
 H5 C4 C3 120.7(17) . . ?
 H5 C4 C5 119.6(17) . . ?
 C6 C5 C4 120.60(19) . . ?
 H6 C5 C4 120.4(18) . . ?
 H6 C5 C6 118.9(18) . . ?
 C5 C6 C1 118.56(18) . . ?
 H7 C6 C1 120.5(15) . . ?
 H7 C6 C5 120.8(15) . . ?
 C8 C7 O2 117.72(15) . . ?
 C12 C7 O2 120.07(16) . . ?
 C12 C7 C8 122.17(17) . . ?
 C9 C8 C7 118.58(18) . . ?
 H8 C8 C7 119.8(14) . . ?
 H8 C8 C9 121.6(14) . . ?
 C10 C9 C8 120.2(2) . . ?
 H9 C9 C8 120.2(16) . . ?
 H9 C9 C10 119.6(15) . . ?
 C11 C10 C9 119.89(18) . . ?
 H10 C10 C9 117.2(18) . . ?
 H10 C10 C11 122.9(18) . . ?
 C12 C11 C10 120.82(19) . . ?
 H11 C11 C10 121.1(16) . . ?
 H11 C11 C12 118.1(16) . . ?
 C11 C12 C7 118.30(19) . . ?
 H12 C12 C7 120.8(15) . . ?
 H12 C12 C11 120.9(15) . . ?
 C14 C13 O3 116.24(16) . . ?
 C18 C13 O3 122.76(16) . . ?
 C18 C13 C14 120.94(17) . . ?
 C15 C14 C13 119.3(2) . . ?
 H13 C14 C13 117.7(16) . . ?
 H13 C14 C15 123.0(16) . . ?
 C16 C15 C14 120.7(2) . . ?
 H14 C15 C14 119.3(18) . . ?
 H14 C15 C16 120.1(17) . . ?
 C17 C16 C15 119.37(19) . . ?
 H15 C16 C15 121.3(18) . . ?
 H15 C16 C17 119.3(18) . . ?
 C18 C17 C16 120.8(2) . . ?
 H16 C17 C16 120.0(16) . . ?
 H16 C17 C18 119.2(16) . . ?
 C17 C18 C13 118.94(18) . . ?
 H17 C18 C13 120.3(15) . . ?
 H17 C18 C17 120.7(15) . . ?
 C20 C19 O4 115.05(15) . . ?
 C24 C19 O4 123.90(16) . . ?
 C24 C19 C20 121.05(18) . . ?
 C21 C20 C19 119.35(17) . . ?
 H18 C20 C19 118.1(15) . . ?
 H18 C20 C21 122.6(15) . . ?
 C22 C21 C20 120.51(19) . . ?
 H19 C21 C20 117.6(18) . . ?
 H19 C21 C22 121.9(18) . . ?
 C23 C22 C21 119.4(2) . . ?
 H20 C22 C21 119.7(17) . . ?
 H20 C22 C23 120.9(17) . . ?
 C24 C23 C22 120.83(18) . . ?
 H21 C23 C22 120.0(16) . . ?
 H21 C23 C24 119.2(16) . . ?
 C23 C24 C19 118.81(18) . . ?
 H22 C24 C19 122.6(15) . . ?
 H22 C24 C23 118.6(15) . . ?
 C26 C25 O5 117.14(17) . . ?
 C30 C25 O5 120.32(17) . . ?
 C30 C25 C26 122.29(17) . . ?
 C27 C26 C25 118.7(2) . . ?
 H23 C26 C25 119.6(16) . . ?
 H23 C26 C27 121.6(16) . . ?
 C28 C27 C26 120.1(2) . . ?
 H24 C27 C26 118.4(19) . . ?
 H24 C27 C28 121.5(19) . . ?
 C29 C28 C27 120.20(19) . . ?
 H25 C28 C27 120.0(19) . . ?
 H25 C28 C29 119.8(19) . . ?
 C30 C29 C28 120.4(2) . . ?
 H26 C29 C28 121.8(16) . . ?
 H26 C29 C30 117.7(17) . . ?
 C29 C30 C25 118.3(2) . . ?
 H27 C30 C25 120.0(14) . . ?
 H27 C30 C29 121.7(14) . . ?
 C32 C31 O6 122.46(16) . . ?
 C36 C31 O6 115.42(17) . . ?
 C36 C31 C32 122.07(17) . . ?
 C33 C32 C31 118.58(18) . . ?
 H28 C32 C31 122.2(15) . . ?
 H28 C32 C33 119.3(15) . . ?
 C34 C33 C32 120.4(2) . . ?
 H29 C33 C32 116.8(17) . . ?
 H29 C33 C34 122.8(17) . . ?
 C35 C34 C33 120.02(18) . . ?
 H30 C34 C33 119.2(18) . . ?
 H30 C34 C35 120.8(18) . . ?
 C36 C35 C34 120.50(19) . . ?
 H31 C35 C34 122.9(16) . . ?
 H31 C35 C36 116.6(17) . . ?
 C35 C36 C31 118.4(2) . . ?
 H32 C36 C31 122.2(14) . . ?
 H32 C36 C35 119.4(14) . . ?
 O7 C37 Fe1 177.6(2) . . ?
 O8 C38 Fe1 177.26(17) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 P1 O1 C1 -30.10(10) . . . . ?
 Fe1 P1 O2 C7 -157.61(10) . . . . ?
 Fe1 P1 O3 C13 -50.68(10) . . . . ?
 Fe1 P2 O4 C19 -79.92(9) . . . . ?
 Fe1 P2 O5 C25 171.90(11) . . . . ?
 Fe1 P2 O6 C31 -21.17(10) . . . . ?
 P1 O1 C1 C2 -84.50(15) . . . . ?
 P1 O1 C1 C6 100.90(15) . . . . ?
 P1 O2 C7 C8 97.62(15) . . . . ?
 P1 O2 C7 C12 -84.76(15) . . . . ?
 P1 O3 C13 C14 147.17(15) . . . . ?
 P1 O3 C13 C18 -35.55(16) . . . . ?
 P2 O4 C19 C20 -170.58(15) . . . . ?
 P2 O4 C19 C24 9.80(16) . . . . ?
 P2 O5 C25 C26 -105.64(16) . . . . ?
 P2 O5 C25 C30 79.99(15) . . . . ?
 P2 O6 C31 C32 -43.67(16) . . . . ?
 P2 O6 C31 C36 138.69(16) . . . . ?
 O1 C1 C2 C3 -173.25(15) . . . . ?
 O1 C1 C6 C5 173.36(15) . . . . ?
 O2 C7 C8 C9 178.05(18) . . . . ?
 O2 C7 C12 C11 -178.84(18) . . . . ?
 O3 C13 C14 C15 177.51(16) . . . . ?
 O3 C13 C18 C17 -177.71(16) . . . . ?
 O4 C19 C20 C21 -178.66(15) . . . . ?
 O4 C19 C24 C23 178.53(17) . . . . ?
 O5 C25 C26 C27 -174.13(18) . . . . ?
 O5 C25 C30 C29 173.67(17) . . . . ?
 O6 C31 C32 C33 -178.74(16) . . . . ?
 O6 C31 C36 C35 178.55(14) . . . . ?
 C1 C2 C3 C4 -0.6(2) . . . . ?
 C1 C6 C5 C4 0.5(2) . . . . ?
 C2 C3 C4 C5 0.1(2) . . . . ?
 C3 C4 C5 C6 -0.0(2) . . . . ?
 C7 C8 C9 C10 0.6(2) . . . . ?
 C7 C12 C11 C10 1.1(2) . . . . ?
 C8 C9 C10 C11 -0.8(3) . . . . ?
 C9 C10 C11 C12 -0.0(3) . . . . ?
 C13 C14 C15 C16 0.5(2) . . . . ?
 C13 C18 C17 C16 0.3(2) . . . . ?
 C14 C15 C16 C17 -0.7(2) . . . . ?
 C15 C16 C17 C18 0.3(2) . . . . ?
 C19 C20 C21 C22 -0.3(2) . . . . ?
 C19 C24 C23 C22 0.5(2) . . . . ?
 C20 C21 C22 C23 -0.3(2) . . . . ?
 C21 C22 C23 C24 0.2(2) . . . . ?
 C25 C26 C27 C28 0.5(2) . . . . ?
 C25 C30 C29 C28 0.1(2) . . . . ?
 C26 C27 C28 C29 -0.7(3) . . . . ?
 C27 C28 C29 C30 0.5(3) . . . . ?
 C31 C32 C33 C34 0.8(2) . . . . ?
 C31 C36 C35 C34 -0.1(2) . . . . ?
 C32 C33 C34 C35 -0.0(2) . . . . ?
 C33 C34 C35 C36 -0.4(2) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_IAM_NoMoRe
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
data_QOSZON_IAM_SHADE3
_database_code_depnum_ccdc_archive      'CCDC 2263343'
_audit_creation_date               2022-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety           'C38 H32 Fe O8 P2'
_chemical_formula_sum              'C38 H32 Fe O8 P2'
_chemical_formula_weight           734.465
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
 76.88050 1.03690004349
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
 P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
 68.16450 1.11489999294
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,-y,-z

_symmetry_Int_Tables_number        2
_cell_length_a                     9.6397(12)
_cell_length_b                     10.4410(13)
_cell_length_c                     18.381(2)
_cell_angle_alpha                  102.148(15)
_cell_angle_beta                   94.667(15)
_cell_angle_gamma                  107.402(14)
_cell_volume                       1705.0(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5000
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        52.1
_cell_measurement_theta_min        3.3
_exptl_absorpt_coefficient_mu      0.590
_exptl_absorpt_correction_type     none
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.431
_exptl_crystal_density_meas        none
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         parallelepiped
_exptl_crystal_F_000               761.455
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_exptl_special_details
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents    0.0344
_diffrn_reflns_av_unetI/netI       0.0325
_diffrn_reflns_Laue_measured_fraction_full  0.9358
_diffrn_reflns_Laue_measured_fraction_max  0.9192
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              16806
_diffrn_reflns_point_group_measured_fraction_full  0.9358
_diffrn_reflns_point_group_measured_fraction_max  0.9192
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           26.09
_diffrn_reflns_theta_min           2.11
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   1.60
_diffrn_measured_fraction_theta_full  0.9358
_diffrn_measured_fraction_theta_max  0.9192
_diffrn_measurement_device_type    STOE
_diffrn_measurement_method         'rotation en phi'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                11
_reflns_limit_h_min                -11
_reflns_limit_k_max                12
_reflns_limit_k_min                -12
_reflns_limit_l_max                22
_reflns_limit_l_min                0
_reflns_number_gt                  5084
_reflns_number_total               6202
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'STOE IPDS software'
_computing_data_collection         'STOE IPDS software'
_computing_data_reduction          'STOE IPDS software'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max           0.3434
_refine_diff_density_min           -0.3292
_refine_diff_density_rms           0.0597
_refine_ls_d_res_high              0.8081
_refine_ls_d_res_low               9.6548
_refine_ls_goodness_of_fit_ref     0.9935
_refine_ls_hydrogen_treatment      refxyz
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       538
_refine_ls_number_reflns           6202
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0373
_refine_ls_R_factor_gt             0.0269
_refine_ls_restrained_S_all        0.9935
_refine_ls_shift/su_max            0.0006
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0365P)²+0.4167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0651
_refine_ls_wR_factor_ref           0.0686
_olex2_refinement_description
;
1. Others
 Fixed U11: H1(0.049967) H2(0.041977) H3(0.030727) H4(0.034285) H5(0.04763)
 H6(0.043442) H7(0.039384) H8(0.039622) H9(0.059734) H10(0.065025)
 H11(0.044289) H12(0.040133) H13(0.042538) H14(0.049045) H15(0.065457)
 H16(0.056134) H17(0.039279) H18(0.059055) H19(0.059567) H20(0.054258)
 H21(0.0448) H22(0.043734) H23(0.036924) H24(0.033105) H25(0.043025)
 H26(0.058654) H27(0.046327) H28(0.042017) H29(0.048077) H30(0.063352)
 H31(0.057976) H32(0.047945)
 Fixed U12: H1(0.005798) H2(-0.00701) H3(-0.00414) H4(0.006179) H5(0.001751)
 H6(-0.005456) H7(0.001148) H8(-0.007155) H9(-0.006244) H10(-0.005018) H11(-
 0.004363) H12(-0.005017) H13(-0.003943) H14(-0.016571) H15(-0.022092) H16(-
 0.006344) H17(-0.00119) H18(-0.004799) H19(-0.003709) H20(0.006476)
 H21(0.003796) H22(0.000678) H23(-0.003107) H24(-0.001048) H25(-0.005395) H26(-
 0.008285) H27(-0.006285) H28(-0.002288) H29(-0.004651) H30(-0.012135) H31(-
 0.010394) H32(-0.003628)
 Fixed U13: H1(-0.003597) H2(0.005266) H3(0.001006) H4(-0.00303) H5(-0.008098)
 H6(-0.001725) H7(0.002821) H8(-0.002764) H9(0.001443) H10(-0.014037) H11(-
 0.015763) H12(-0.005799) H13(0.004262) H14(0.012145) H15(0.001791) H16(-
 0.01028) H17(-0.000661) H18(-0.003279) H19(0.004117) H20(-0.000313) H21(-
 0.005936) H22(-0.002513) H23(-0.00838) H24(-0.009892) H25(-0.026128) H26(-
 0.019848) H27(-0.006626) H28(0.003027) H29(0.01027) H30(0.012583)
 H31(0.002462) H32(0.000647)
 Fixed U22: H1(0.031227) H2(0.052084) H3(0.035782) H4(0.035577) H5(0.02713)
 H6(0.034941) H7(0.035642) H8(0.051153) H9(0.05995) H10(0.062829) H11(0.046192)
 H12(0.04336) H13(0.038195) H14(0.053857) H15(0.045665) H16(0.03126)
 H17(0.034657) H18(0.045692) H19(0.049972) H20(0.038298) H21(0.034998)
 H22(0.033091) H23(0.046259) H24(0.050729) H25(0.05552) H26(0.049343)
 H27(0.049453) H28(0.032948) H29(0.044058) H30(0.052955) H31(0.035628)
 H32(0.031103)
 Fixed U23: H1(0.000188) H2(0.006677) H3(-0.001471) H4(-0.006225) H5(0.00211)
 H6(0.007409) H7(-0.000466) H8(-0.004019) H9(-0.005285) H10(-0.010023) H11(-
 0.007931) H12(0.000117) H13(0.002318) H14(0.004051) H15(0.017193)
 H16(0.011139) H17(0.003162) H18(-0.001518) H19(-0.018412) H20(-0.01616) H21(-
 0.002684) H22(-0.005095) H23(-0.009054) H24(-0.008034) H25(-0.007186) H26(-
 0.005688) H27(-0.002935) H28(0.002509) H29(-0.006408) H30(0.005193)
 H31(0.010984) H32(-0.001202)
 Fixed U33: H1(0.04917) H2(0.03111) H3(0.0537) H4(0.06365) H5(0.06407)
 H6(0.04452) H7(0.0391) H8(0.03506) H9(0.03039) H10(0.03339) H11(0.04754)
 H12(0.03932) H13(0.05519) H14(0.05969) H15(0.05813) H16(0.0554) H17(0.04434)
 H18(0.03148) H19(0.04072) H20(0.0587) H21(0.04428) H22(0.03106) H23(0.04794)
 H24(0.0682) H25(0.06714) H26(0.0421) H27(0.03765) H28(0.03856) H29(0.03828)
 H30(0.03163) H31(0.04017) H32(0.03656)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 Fe1 Fe 0.53170(2) 0.83647(3) 0.270682(13) 0.01970(7) Uani 1.000000 .
 P1 P 0.35103(4) 0.72598(5) 0.18545(2) 0.01938(10) Uani 1.000000 .
 P2 P 0.72487(4) 1.00380(5) 0.32211(2) 0.01928(10) Uani 1.000000 .
 O1 O 0.30698(13) 0.79719(12) 0.12198(6) 0.0249(3) Uani 1.000000 .
 O2 O 0.37125(12) 0.59230(13) 0.13060(6) 0.0229(3) Uani 1.000000 .
 O3 O 0.18561(12) 0.66732(13) 0.20457(7) 0.0241(3) Uani 1.000000 .
 O4 O 0.71943(13) 1.12305(13) 0.39192(6) 0.0249(3) Uani 1.000000 .
 O5 O 0.84475(12) 0.95202(13) 0.36170(7) 0.0238(3) Uani 1.000000 .
 O6 O 0.82079(13) 1.10514(13) 0.27691(6) 0.0250(3) Uani 1.000000 .
 O7 O 0.40855(18) 0.8193(2) 0.41021(8) 0.0551(5) Uani 1.000000 .
 O8 O 0.67910(16) 0.62695(17) 0.25555(9) 0.0416(4) Uani 1.000000 .
 C1 C 0.32786(18) 0.93778(18) 0.13020(9) 0.0206(4) Uani 1.000000 .
 C2 C 0.2250(2) 0.9927(2) 0.15919(10) 0.0275(4) Uani 1.000000 .
 C3 C 0.2387(2) 1.1292(2) 0.15977(11) 0.0358(5) Uani 1.000000 .
 C4 C 0.3546(2) 1.2085(2) 0.13216(12) 0.0365(5) Uani 1.000000 .
 C5 C 0.4576(2) 1.1513(2) 0.10384(12) 0.0330(5) Uani 1.000000 .
 C6 C 0.44539(19) 1.0153(2) 0.10289(10) 0.0265(4) Uani 1.000000 .
 C7 C 0.29318(18) 0.53138(18) 0.05715(9) 0.0220(4) Uani 1.000000 .
 C8 C 0.3625(2) 0.5674(2) -0.00202(11) 0.0312(4) Uani 1.000000 .
 C9 C 0.2890(3) 0.5052(2) -0.07501(11) 0.0379(5) Uani 1.000000 .
 C10 C 0.1484(2) 0.4100(2) -0.08773(11) 0.0356(5) Uani 1.000000 .
 C11 C 0.0823(2) 0.3759(2) -0.02776(12) 0.0355(5) Uani 1.000000 .
 C12 C 0.1547(2) 0.4356(2) 0.04576(11) 0.0292(4) Uani 1.000000 .
 C13 C 0.14860(17) 0.58848(18) 0.25724(9) 0.0220(4) Uani 1.000000 .
 C14 C 0.0356(2) 0.6068(2) 0.29563(11) 0.0304(4) Uani 1.000000 .
 C15 C -0.0105(2) 0.5280(2) 0.34652(12) 0.0376(5) Uani 1.000000 .
 C16 C 0.0557(2) 0.4328(2) 0.35949(11) 0.0350(5) Uani 1.000000 .
 C17 C 0.1681(2) 0.4154(2) 0.32057(11) 0.0327(4) Uani 1.000000 .
 C18 C 0.2154(2) 0.4929(2) 0.26890(11) 0.0275(4) Uani 1.000000 .
 C19 C 0.67117(17) 1.23530(18) 0.38982(9) 0.0220(4) Uani 1.000000 .
 C20 C 0.6997(2) 1.3332(2) 0.45773(10) 0.0263(4) Uani 1.000000 .
 C21 C 0.6533(2) 1.4471(2) 0.46172(11) 0.0328(4) Uani 1.000000 .
 C22 C 0.5795(2) 1.4639(2) 0.39843(12) 0.0339(4) Uani 1.000000 .
 C23 C 0.5529(2) 1.3657(2) 0.33077(11) 0.0305(4) Uani 1.000000 .
 C24 C 0.59877(19) 1.2510(2) 0.32570(10) 0.0261(4) Uani 1.000000 .
 C25 C 0.99053(18) 1.03593(19) 0.39252(10) 0.0238(4) Uani 1.000000 .
 C26 C 1.1000(2) 1.0150(2) 0.35265(12) 0.0343(4) Uani 1.000000 .
 C27 C 1.2454(2) 1.0867(3) 0.38458(15) 0.0462(6) Uani 1.000000 .
 C28 C 1.2787(2) 1.1761(2) 0.45509(14) 0.0439(6) Uani 1.000000 .
 C29 C 1.1674(2) 1.1959(2) 0.49394(12) 0.0380(5) Uani 1.000000 .
 C30 C 1.0207(2) 1.1254(2) 0.46261(11) 0.0291(4) Uani 1.000000 .
 C31 C 0.82814(17) 1.08485(19) 0.20017(9) 0.0207(4) Uani 1.000000 .
 C32 C 0.83568(19) 0.9631(2) 0.15682(10) 0.0252(4) Uani 1.000000 .
 C33 C 0.8457(2) 0.9530(2) 0.08084(11) 0.0306(4) Uani 1.000000 .
 C34 C 0.8499(2) 1.0638(2) 0.05002(10) 0.0322(5) Uani 1.000000 .
 C35 C 0.84404(19) 1.1854(2) 0.09468(11) 0.0299(4) Uani 1.000000 .
 C36 C 0.83318(19) 1.1976(2) 0.17074(10) 0.0255(4) Uani 1.000000 .
 C37 C 0.4560(2) 0.8231(2) 0.35549(11) 0.0317(4) Uani 1.000000 .
 C38 C 0.61914(19) 0.7077(2) 0.26266(10) 0.0267(4) Uani 1.000000 .
 H1 H 0.471(2) 0.946(2) 0.2680(13) 0.043455 Uani 1.000000 .
 H2 H 0.578(2) 0.871(3) 0.2038(12) 0.041723 Uani 1.000000 .
 H3 H 0.145(2) 0.934(2) 0.1773(13) 0.040070 Uani 1.000000 .
 H4 H 0.164(3) 1.165(3) 0.1783(14) 0.044504 Uani 1.000000 .
 H5 H 0.364(3) 1.304(3) 0.1321(14) 0.046276 Uani 1.000000 .
 H6 H 0.536(3) 1.203(3) 0.0863(13) 0.040968 Uani 1.000000 .
 H7 H 0.512(2) 0.973(2) 0.0802(13) 0.038042 Uani 1.000000 .
 H8 H 0.461(2) 0.633(3) 0.0079(12) 0.041945 Uani 1.000000 .
 H9 H 0.336(3) 0.528(3) -0.1180(13) 0.050025 Uani 1.000000 .
 H10 H 0.101(3) 0.373(3) -0.1379(14) 0.053748 Uani 1.000000 .
 H11 H -0.017(3) 0.309(3) -0.0355(13) 0.046007 Uani 1.000000 .
 H12 H 0.111(2) 0.410(2) 0.0867(13) 0.040938 Uani 1.000000 .
 H13 H -0.005(3) 0.675(3) 0.2865(14) 0.045308 Uani 1.000000 .
 H14 H -0.090(3) 0.541(3) 0.3734(15) 0.054197 Uani 1.000000 .
 H15 H 0.024(3) 0.378(3) 0.3952(15) 0.056417 Uani 1.000000 .
 H16 H 0.213(3) 0.349(3) 0.3282(14) 0.047598 Uani 1.000000 .
 H17 H 0.289(2) 0.477(2) 0.2400(13) 0.039425 Uani 1.000000 .
 H18 H 0.753(3) 1.319(3) 0.5006(13) 0.045409 Uani 1.000000 .
 H19 H 0.673(3) 1.511(3) 0.5082(14) 0.050087 Uani 1.000000 .
 H20 H 0.549(3) 1.539(3) 0.4020(14) 0.050419 Uani 1.000000 .
 H21 H 0.499(2) 1.377(2) 0.2854(13) 0.041360 Uani 1.000000 .
 H22 H 0.582(2) 1.187(2) 0.2777(13) 0.035962 Uani 1.000000 .
 H23 H 1.074(2) 0.950(3) 0.3054(14) 0.043708 Uani 1.000000 .
 H24 H 1.319(3) 1.070(3) 0.3581(15) 0.050678 Uani 1.000000 .
 H25 H 1.385(3) 1.226(3) 0.4784(14) 0.055228 Uani 1.000000 .
 H26 H 1.188(3) 1.258(3) 0.5430(14) 0.050032 Uani 1.000000 .
 H27 H 0.943(3) 1.137(3) 0.4888(13) 0.044477 Uani 1.000000 .
 H28 H 0.834(2) 0.883(2) 0.1778(12) 0.037841 Uani 1.000000 .
 H29 H 0.851(3) 0.870(3) 0.0528(13) 0.043471 Uani 1.000000 .
 H30 H 0.855(3) 1.054(3) -0.0024(13) 0.049313 Uani 1.000000 .
 H31 H 0.849(3) 1.266(3) 0.0758(13) 0.044591 Uani 1.000000 .
 H32 H 0.829(2) 1.283(3) 0.2010(13) 0.038536 Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 P1 2.1004(7) . ?
 Fe1 P2 2.1180(7) . ?
 Fe1 C37 1.788(2) . ?
 Fe1 C38 1.776(2) . ?
 Fe1 H1 1.44(2) . ?
 Fe1 H2 1.42(2) . ?
 P1 O1 1.6023(12) . ?
 P1 O2 1.6140(14) . ?
 P1 O3 1.6245(12) . ?
 P2 O4 1.6052(13) . ?
 P2 O5 1.5999(12) . ?
 P2 O6 1.6046(12) . ?
 O1 C1 1.394(2) . ?
 O2 C7 1.407(2) . ?
 O3 C13 1.399(2) . ?
 O4 C19 1.391(2) . ?
 O5 C25 1.410(2) . ?
 O6 C31 1.392(2) . ?
 O7 C37 1.142(2) . ?
 O8 C38 1.149(2) . ?
 C1 C2 1.376(3) . ?
 C1 C6 1.381(2) . ?
 C2 C3 1.389(3) . ?
 C2 H3 0.96(2) . ?
 C3 C4 1.381(3) . ?
 C3 H4 0.96(2) . ?
 C4 C5 1.386(3) . ?
 C4 H5 0.97(2) . ?
 C5 C6 1.385(3) . ?
 C5 H6 0.92(2) . ?
 C6 H7 0.95(2) . ?
 C7 C8 1.382(3) . ?
 C7 C12 1.376(3) . ?
 C8 C9 1.388(3) . ?
 C8 H8 0.96(2) . ?
 C9 C10 1.387(3) . ?
 C9 H9 0.98(2) . ?
 C10 C11 1.376(3) . ?
 C10 H10 0.94(2) . ?
 C11 C12 1.390(3) . ?
 C11 H11 0.98(2) . ?
 C12 H12 0.94(2) . ?
 C13 C14 1.383(3) . ?
 C13 C18 1.381(3) . ?
 C14 C15 1.386(3) . ?
 C14 H13 0.95(3) . ?
 C15 C16 1.381(3) . ?
 C15 H14 0.97(3) . ?
 C16 C17 1.380(3) . ?
 C16 H15 0.97(2) . ?
 C17 C18 1.392(3) . ?
 C17 H16 0.95(3) . ?
 C18 H17 0.95(2) . ?
 C19 C20 1.385(3) . ?
 C19 C24 1.385(2) . ?
 C20 C21 1.381(3) . ?
 C20 H18 0.97(2) . ?
 C21 C22 1.384(3) . ?
 C21 H19 0.93(2) . ?
 C22 C23 1.385(3) . ?
 C22 H20 0.91(3) . ?
 C23 C24 1.384(3) . ?
 C23 H21 0.99(2) . ?
 C24 H22 0.96(2) . ?
 C25 C26 1.376(3) . ?
 C25 C30 1.374(3) . ?
 C26 C27 1.387(3) . ?
 C26 H23 0.94(2) . ?
 C27 C28 1.378(4) . ?
 C27 H24 0.93(3) . ?
 C28 C29 1.378(3) . ?
 C28 H25 1.01(2) . ?
 C29 C30 1.393(3) . ?
 C29 H26 0.96(3) . ?
 C30 H27 0.95(3) . ?
 C31 C32 1.376(3) . ?
 C31 C36 1.385(3) . ?
 C32 C33 1.392(3) . ?
 C32 H28 0.99(2) . ?
 C33 C34 1.383(3) . ?
 C33 H29 0.93(3) . ?
 C34 C35 1.379(3) . ?
 C34 H30 0.95(2) . ?
 C35 C36 1.393(3) . ?
 C35 H31 0.96(2) . ?
 C36 H32 0.96(2) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 P2 Fe1 P1 154.35(2) . . ?
 C37 Fe1 P1 103.47(6) . . ?
 C37 Fe1 P2 95.99(6) . . ?
 C38 Fe1 P1 97.52(6) . . ?
 C38 Fe1 P2 95.05(6) . . ?
 C38 Fe1 C37 100.77(9) . . ?
 H1 Fe1 P1 81.4(9) . . ?
 H1 Fe1 P2 82.9(9) . . ?
 H1 Fe1 C37 87.6(9) . . ?
 H1 Fe1 C38 171.6(9) . . ?
 H2 Fe1 P1 75.0(9) . . ?
 H2 Fe1 P2 82.3(9) . . ?
 H2 Fe1 C37 167.3(10) . . ?
 H2 Fe1 C38 91.9(10) . . ?
 H2 Fe1 H1 79.7(13) . . ?
 O1 P1 Fe1 120.20(5) . . ?
 O2 P1 Fe1 113.79(4) . . ?
 O2 P1 O1 98.14(6) . . ?
 O3 P1 Fe1 121.72(5) . . ?
 O3 P1 O1 95.65(6) . . ?
 O3 P1 O2 103.30(7) . . ?
 O4 P2 Fe1 120.29(5) . . ?
 O5 P2 Fe1 111.34(5) . . ?
 O5 P2 O4 98.99(6) . . ?
 O6 P2 Fe1 123.22(5) . . ?
 O6 P2 O4 96.53(7) . . ?
 O6 P2 O5 102.54(7) . . ?
 C1 O1 P1 126.63(10) . . ?
 C7 O2 P1 123.49(11) . . ?
 C13 O3 P1 124.18(10) . . ?
 C19 O4 P2 127.79(10) . . ?
 C25 O5 P2 124.59(11) . . ?
 C31 O6 P2 130.04(11) . . ?
 C2 C1 O1 119.50(15) . . ?
 C6 C1 O1 118.51(16) . . ?
 C6 C1 C2 121.77(17) . . ?
 C3 C2 C1 119.01(18) . . ?
 H3 C2 C1 118.8(14) . . ?
 H3 C2 C3 122.2(14) . . ?
 C4 C3 C2 120.3(2) . . ?
 H4 C3 C2 118.1(15) . . ?
 H4 C3 C4 121.6(15) . . ?
 C5 C4 C3 119.69(19) . . ?
 H5 C4 C3 120.6(15) . . ?
 H5 C4 C5 119.7(15) . . ?
 C6 C5 C4 120.67(19) . . ?
 H6 C5 C4 120.3(15) . . ?
 H6 C5 C6 119.0(15) . . ?
 C5 C6 C1 118.58(18) . . ?
 H7 C6 C1 120.2(14) . . ?
 H7 C6 C5 121.0(14) . . ?
 C8 C7 O2 117.75(15) . . ?
 C12 C7 O2 120.15(16) . . ?
 C12 C7 C8 122.06(16) . . ?
 C9 C8 C7 118.59(18) . . ?
 H8 C8 C7 120.0(13) . . ?
 H8 C8 C9 121.4(13) . . ?
 C10 C9 C8 120.3(2) . . ?
 H9 C9 C8 120.2(14) . . ?
 H9 C9 C10 119.5(14) . . ?
 C11 C10 C9 119.82(18) . . ?
 H10 C10 C9 117.5(16) . . ?
 H10 C10 C11 122.6(16) . . ?
 C12 C11 C10 120.82(18) . . ?
 H11 C11 C10 121.1(14) . . ?
 H11 C11 C12 118.1(14) . . ?
 C11 C12 C7 118.39(19) . . ?
 H12 C12 C7 120.5(13) . . ?
 H12 C12 C11 121.1(13) . . ?
 C14 C13 O3 116.27(16) . . ?
 C18 C13 O3 122.81(16) . . ?
 C18 C13 C14 120.86(17) . . ?
 C15 C14 C13 119.30(19) . . ?
 H13 C14 C13 117.6(15) . . ?
 H13 C14 C15 123.1(15) . . ?
 C16 C15 C14 120.72(19) . . ?
 H14 C15 C14 119.3(16) . . ?
 H14 C15 C16 120.0(16) . . ?
 C17 C16 C15 119.30(18) . . ?
 H15 C16 C15 121.2(17) . . ?
 H15 C16 C17 119.5(17) . . ?
 C18 C17 C16 120.9(2) . . ?
 H16 C17 C16 120.0(15) . . ?
 H16 C17 C18 119.2(15) . . ?
 C17 C18 C13 118.96(18) . . ?
 H17 C18 C13 120.3(14) . . ?
 H17 C18 C17 120.7(14) . . ?
 C20 C19 O4 115.07(15) . . ?
 C24 C19 O4 123.93(16) . . ?
 C24 C19 C20 121.00(17) . . ?
 C21 C20 C19 119.38(17) . . ?
 H18 C20 C19 118.0(15) . . ?
 H18 C20 C21 122.6(15) . . ?
 C22 C21 C20 120.47(18) . . ?
 H19 C21 C20 117.6(17) . . ?
 H19 C21 C22 122.0(17) . . ?
 C23 C22 C21 119.4(2) . . ?
 H20 C22 C21 119.5(16) . . ?
 H20 C22 C23 121.0(16) . . ?
 C24 C23 C22 120.90(18) . . ?
 H21 C23 C22 119.8(14) . . ?
 H21 C23 C24 119.3(14) . . ?
 C23 C24 C19 118.81(17) . . ?
 H22 C24 C19 122.5(14) . . ?
 H22 C24 C23 118.7(14) . . ?
 C26 C25 O5 117.22(17) . . ?
 C30 C25 O5 120.33(16) . . ?
 C30 C25 C26 122.20(17) . . ?
 C27 C26 C25 118.7(2) . . ?
 H23 C26 C25 119.3(14) . . ?
 H23 C26 C27 121.9(14) . . ?
 C28 C27 C26 120.3(2) . . ?
 H24 C27 C26 118.6(15) . . ?
 H24 C27 C28 121.1(15) . . ?
 C29 C28 C27 120.09(18) . . ?
 H25 C28 C27 119.5(16) . . ?
 H25 C28 C29 120.4(16) . . ?
 C30 C29 C28 120.4(2) . . ?
 H26 C29 C28 121.6(15) . . ?
 H26 C29 C30 118.0(15) . . ?
 C29 C30 C25 118.3(2) . . ?
 H27 C30 C25 120.1(14) . . ?
 H27 C30 C29 121.5(14) . . ?
 C32 C31 O6 122.51(16) . . ?
 C36 C31 O6 115.46(16) . . ?
 C36 C31 C32 121.99(16) . . ?
 C33 C32 C31 118.59(18) . . ?
 H28 C32 C31 122.2(14) . . ?
 H28 C32 C33 119.2(14) . . ?
 C34 C33 C32 120.5(2) . . ?
 H29 C33 C32 117.1(15) . . ?
 H29 C33 C34 122.4(15) . . ?
 C35 C34 C33 119.97(18) . . ?
 H30 C34 C33 119.0(16) . . ?
 H30 C34 C35 121.0(16) . . ?
 C36 C35 C34 120.49(18) . . ?
 H31 C35 C34 122.7(15) . . ?
 H31 C35 C36 116.8(15) . . ?
 C35 C36 C31 118.45(19) . . ?
 H32 C36 C31 122.2(13) . . ?
 H32 C36 C35 119.4(13) . . ?
 O7 C37 Fe1 177.6(2) . . ?
 O8 C38 Fe1 177.25(17) . . ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_IAM_SHADE3
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
