##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2005-03-31
_journal_date_accepted     2005-04-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      5
_journal_page_first     m852
_journal_page_last     m853
_journal_paper_category     EM
_publ_contact_author
;
  Lars Eriksson
  Division of Structural Chemistry
  Arrhenius laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
_publ_contact_author_email     lerik@struc.su.se
_publ_contact_author_fax     '+46 8 16 31 18'
_publ_contact_author_phone     '+46 8 16 23 94'
_publ_section_title
;
Pentacarbonyl (diphenyl(N-propylamine)phosphine)
diiron(μ-1,3-propane dithiolate)
;
loop_
    _publ_author_name
    _publ_author_address
    'Ekström, Jesper'
;
  Department of Organic Chemistry
  Arrhenius Laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
    'Ott, Sascha'
;
  Department of Organic Chemistry
  Arrhenius Laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
    'Sun, Licheng'
;
  Department of Organic Chemistry
  Arrhenius Laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
    'Åkermark, Björn'
;
  Department of Organic Chemistry
  Arrhenius Laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
    'Eriksson, Lars'
;
  Division of Structural Chemistry
  Arrhenius Laboratory
  Stockholm University
  S-106 91 Stockholm
  Sweden
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Pentacarbonyl (diphenyl(N-propylamine)phosphine)
diiron(μ-1,3-dithiolate propane)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C23 H24 Fe2 N O5 P S2'
_chemical_formula_sum     'C23 H24 Fe2 N O5 P S2'
_chemical_formula_iupac     '[Fe2 (C15 H18 NP ) (C3 H6 S2) (C O)5]'
_chemical_formula_weight     601.22
_chemical_melting_point     ?
_symmetry_cell_setting     'orthorhombic'
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
_cell_length_a     8.6820(10)
_cell_length_b     9.4210(10)
_cell_length_c     32.108(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2626.2(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1371
_cell_measurement_theta_min     1.9
_cell_measurement_theta_max     28.1
_cell_measurement_temperature     291(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.02
_exptl_crystal_density_diffrn     1.521
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1232
_exptl_absorpt_coefficient_mu     1.358
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(X-RED32; Stoe, 1997)'
_exptl_absorpt_correction_T_min     0.75
_exptl_absorpt_correction_T_max     0.97
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'STOE IPDS area-detector'
_diffrn_measurement_method     'φ scans'
_diffrn_detector_area_resol_mean     6
_diffrn_reflns_number     27690
_diffrn_reflns_av_R_equivalents     0.0986
_diffrn_reflns_av_sigmaI/netI     0.1394
_diffrn_reflns_theta_min     2.25
_diffrn_reflns_theta_max     28.22
_diffrn_reflns_theta_full     28.22
_diffrn_measured_fraction_theta_max     0.980
_diffrn_measured_fraction_theta_full     0.980
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -42
_diffrn_reflns_limit_l_max     42
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     6253
_reflns_number_gt     2923
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1230
_refine_ls_R_factor_gt     0.0349
_refine_ls_wR_factor_gt     0.0488
_refine_ls_wR_factor_ref     0.0578
_refine_ls_goodness_of_fit_ref     0.885
_refine_ls_restrained_S_all     0.885
_refine_ls_number_reflns     6253
_refine_ls_number_parameters     311
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.01P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.354
_refine_diff_density_min     -0.835
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983); 2563 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.036(15)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'EXPOSE (Stoe, 1997)'
_computing_cell_refinement     'CELL (Stoe, 1997)'
_computing_data_reduction     'INTEGRATE (Stoe, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material     'PLATON (Spek, 2003)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Fe1 0.28788(6) 0.06254(5) 0.102001(15) 0.04155(15) Uani d . 1 . . Fe
    Fe2 0.45970(6) -0.03675(5) 0.047010(16) 0.04245(14) Uani d . 1 . . Fe
    S3 0.54619(11) 0.04152(10) 0.10978(3) 0.0463(2) Uani d . 1 . . S
    S4 0.34847(11) 0.18106(9) 0.04295(3) 0.0454(3) Uani d . 1 . . S
    P1 0.20254(13) 0.23396(10) 0.14276(3) 0.0433(3) Uani d . 1 . . P
    C1 0.3218(5) -0.0943(4) 0.00993(13) 0.0508(11) Uani d . 1 . . C
    O1 0.2305(4) -0.1284(3) -0.01376(10) 0.0888(11) Uani d . 1 . . O
    C2 0.6234(5) -0.0339(4) 0.01329(12) 0.0535(11) Uani d . 1 . . C
    O2 0.7258(4) -0.0377(3) -0.00926(9) 0.0868(10) Uani d . 1 . . O
    C3 0.4738(5) -0.2098(4) 0.06717(12) 0.0509(11) Uani d . 1 . . C
    O3 0.4795(4) -0.3237(3) 0.08086(9) 0.0792(10) Uani d . 1 . . O
    C4 0.1111(5) 0.0248(5) 0.07886(13) 0.0579(12) Uani d . 1 . . C
    O4 -0.0068(3) 0.0036(4) 0.06261(10) 0.0946(12) Uani d . 1 . . O
    C5 0.2696(5) -0.0750(4) 0.13867(12) 0.0496(10) Uani d . 1 . . C
    O5 0.2610(4) -0.1667(3) 0.16256(10) 0.0860(11) Uani d . 1 . . O
    C10 0.4863(4) 0.3226(4) 0.05054(13) 0.0569(11) Uani d . 1 . . C
    H10A 0.4956 0.3737 0.0244 0.068 Uiso calc R 1 . . H
    H10B 0.4432 0.3882 0.0707 0.068 Uiso calc R 1 . . H
    C11 0.6436(5) 0.2850(4) 0.06459(13) 0.0613(12) Uani d . 1 . . C
    H11A 0.7031 0.3716 0.0672 0.074 Uiso calc R 1 . . H
    H11B 0.6920 0.2277 0.0432 0.074 Uiso calc R 1 . . H
    C12 0.6522(4) 0.2060(4) 0.10492(13) 0.0523(10) Uani d . 1 . . C
    H12A 0.6171 0.2693 0.1268 0.063 Uiso calc R 1 . . H
    H12B 0.7598 0.1855 0.1104 0.063 Uiso calc R 1 . . H
    C21 0.3480(4) 0.3322(4) 0.17160(11) 0.0425(10) Uani d . 1 . . C
    C22 0.4319(5) 0.2651(5) 0.20313(13) 0.0646(12) Uani d . 1 . . C
    H22 0.4090 0.1718 0.2102 0.078 Uiso calc R 1 . . H
    C23 0.5485(6) 0.3359(6) 0.22388(15) 0.0837(15) Uani d . 1 . . C
    H23 0.6014 0.2915 0.2454 0.100 Uiso calc R 1 . . H
    C24 0.5857(6) 0.4722(6) 0.21241(16) 0.0812(15) Uani d . 1 . . C
    H24 0.6659 0.5194 0.2257 0.097 Uiso calc R 1 . . H
    C25 0.5046(5) 0.5388(5) 0.18134(15) 0.0702(13) Uani d . 1 . . C
    H25 0.5298 0.6313 0.1738 0.084 Uiso calc R 1 . . H
    C26 0.3867(5) 0.4700(4) 0.16127(13) 0.0510(11) Uani d . 1 . . C
    H26 0.3321 0.5167 0.1404 0.061 Uiso calc R 1 . . H
    C31 0.0681(5) 0.1795(4) 0.18366(12) 0.0456(10) Uani d . 1 . . C
    C32 0.0633(6) 0.2417(4) 0.22278(14) 0.0706(13) Uani d . 1 . . C
    H32 0.1345 0.3117 0.2295 0.085 Uiso calc R 1 . . H
    C33 -0.0452(7) 0.2014(5) 0.25185(14) 0.0820(16) Uani d . 1 . . C
    H33 -0.0459 0.2439 0.2780 0.098 Uiso calc R 1 . . H
    C34 -0.1506(6) 0.1005(5) 0.24264(17) 0.0814(17) Uani d . 1 . . C
    H34 -0.2226 0.0730 0.2625 0.098 Uiso calc R 1 . . H
    C35 -0.1508(5) 0.0396(5) 0.20427(16) 0.0700(12) Uani d . 1 . . C
    H35 -0.2245 -0.0283 0.1976 0.084 Uiso calc R 1 . . H
    C36 -0.0423(5) 0.0782(4) 0.17539(12) 0.0544(11) Uani d . 1 . . C
    H36 -0.0432 0.0347 0.1494 0.065 Uiso calc R 1 . . H
    N41 0.1078(4) 0.3581(4) 0.11635(10) 0.0550(10) Uani d D 1 . . N
    H41 0.092(5) 0.347(5) 0.0931(13) 0.082 Uiso d D 1 . . H
    C42 0.0071(4) 0.4658(4) 0.13413(12) 0.0557(11) Uani d . 1 . . C
    H42A 0.0534 0.5026 0.1594 0.067 Uiso calc R 1 . . H
    H42B -0.0906 0.4227 0.1415 0.067 Uiso calc R 1 . . H
    C43 -0.0209(5) 0.5858(4) 0.10458(14) 0.0683(12) Uani d . 1 . . C
    H43A -0.0616 0.5480 0.0787 0.082 Uiso calc R 1 . . H
    H43B 0.0764 0.6318 0.0984 0.082 Uiso calc R 1 . . H
    C44 -0.1312(5) 0.6940(5) 0.12140(16) 0.0906(17) Uani d . 1 . . C
    H44A -0.1450 0.7683 0.1013 0.136 Uiso calc R 1 . . H
    H44B -0.0906 0.7334 0.1467 0.136 Uiso calc R 1 . . H
    H44C -0.2286 0.6497 0.1270 0.136 Uiso calc R 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 C4 . 1.742(5) yes
    Fe1 C5 . 1.758(4) yes
    Fe1 P1 . 2.2068(11) yes
    Fe1 S4 . 2.2625(11) yes
    Fe1 S3 . 2.2652(11) yes
    Fe1 Fe2 . 2.4936(7) yes
    Fe2 C3 . 1.758(4) yes
    Fe2 C1 . 1.774(5) yes
    Fe2 C2 . 1.787(4) yes
    Fe2 S4 . 2.2716(11) yes
    Fe2 S3 . 2.2735(10) yes
    S3 C12 . 1.809(3) yes
    S4 C10 . 1.808(4) yes
    P1 N41 . 1.662(3) yes
    P1 C21 . 1.819(4) yes
    P1 C31 . 1.830(4) yes
    C1 O1 . 1.145(4) ?
    C2 O2 . 1.147(4) ?
    C3 O3 . 1.161(4) ?
    C4 O4 . 1.166(4) ?
    C5 O5 . 1.158(4) ?
    C10 C11 . 1.482(5) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C12 . 1.495(5) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C21 C26 . 1.381(5) ?
    C21 C22 . 1.398(5) ?
    C22 C23 . 1.383(6) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.375(6) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.373(6) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.373(5) ?
    C25 H25 . 0.9300 ?
    C26 H26 . 0.9300 ?
    C31 C36 . 1.379(5) ?
    C31 C32 . 1.386(5) ?
    C32 C33 . 1.380(6) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.351(6) ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.359(6) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.371(5) ?
    C35 H35 . 0.9300 ?
    C36 H36 . 0.9300 ?
    N41 C42 . 1.456(5) ?
    N41 H41 . 0.77(4) ?
    C42 C43 . 1.495(5) ?
    C42 H42A . 0.9700 ?
    C42 H42B . 0.9700 ?
    C43 C44 . 1.500(5) ?
    C43 H43A . 0.9700 ?
    C43 H43B . 0.9700 ?
    C44 H44A . 0.9600 ?
    C44 H44B . 0.9600 ?
    C44 H44C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C4 Fe1 C5 . . 93.2(2) ?
    C4 Fe1 P1 . . 96.11(14) ?
    C5 Fe1 P1 . . 96.43(11) ?
    C4 Fe1 S4 . . 87.02(14) ?
    C5 Fe1 S4 . . 161.09(12) ?
    P1 Fe1 S4 . . 102.35(4) yes
    C4 Fe1 S3 . . 154.36(13) ?
    C5 Fe1 S3 . . 87.19(13) ?
    P1 Fe1 S3 . . 109.33(4) yes
    S4 Fe1 S3 . . 84.56(4) yes
    C4 Fe1 Fe2 . . 98.54(13) ?
    C5 Fe1 Fe2 . . 104.57(11) ?
    P1 Fe1 Fe2 . . 153.55(4) yes
    S4 Fe1 Fe2 . . 56.81(3) yes
    S3 Fe1 Fe2 . . 56.83(3) yes
    C3 Fe2 C1 . . 90.61(18) ?
    C3 Fe2 C2 . . 100.48(19) ?
    C1 Fe2 C2 . . 97.75(18) ?
    C3 Fe2 S4 . . 152.65(13) ?
    C1 Fe2 S4 . . 87.17(12) ?
    C2 Fe2 S4 . . 106.83(13) ?
    C3 Fe2 S3 . . 87.21(13) ?
    C1 Fe2 S3 . . 156.53(13) ?
    C2 Fe2 S3 . . 105.63(13) ?
    S4 Fe2 S3 . . 84.17(4) yes
    C3 Fe2 Fe1 . . 97.39(13) ?
    C1 Fe2 Fe1 . . 100.73(12) ?
    C2 Fe2 Fe1 . . 154.05(13) ?
    S4 Fe2 Fe1 . . 56.46(3) yes
    S3 Fe2 Fe1 . . 56.51(3) yes
    C12 S3 Fe1 . . 114.80(13) ?
    C12 S3 Fe2 . . 111.68(14) ?
    Fe1 S3 Fe2 . . 66.65(3) yes
    C10 S4 Fe1 . . 113.88(14) ?
    C10 S4 Fe2 . . 112.17(13) ?
    Fe1 S4 Fe2 . . 66.73(3) yes
    N41 P1 C21 . . 104.20(18) ?
    N41 P1 C31 . . 104.33(17) ?
    C21 P1 C31 . . 102.72(18) ?
    N41 P1 Fe1 . . 112.24(12) ?
    C21 P1 Fe1 . . 116.18(12) ?
    C31 P1 Fe1 . . 115.75(13) ?
    O1 C1 Fe2 . . 178.2(4) ?
    O2 C2 Fe2 . . 176.7(4) ?
    O3 C3 Fe2 . . 178.4(4) ?
    O4 C4 Fe1 . . 177.8(5) ?
    O5 C5 Fe1 . . 178.4(4) ?
    C11 C10 S4 . . 118.3(3) ?
    C11 C10 H10A . . 107.7 ?
    S4 C10 H10A . . 107.7 ?
    C11 C10 H10B . . 107.7 ?
    S4 C10 H10B . . 107.7 ?
    H10A C10 H10B . . 107.1 ?
    C10 C11 C12 . . 115.4(3) ?
    C10 C11 H11A . . 108.4 ?
    C12 C11 H11A . . 108.4 ?
    C10 C11 H11B . . 108.4 ?
    C12 C11 H11B . . 108.4 ?
    H11A C11 H11B . . 107.5 ?
    C11 C12 S3 . . 118.4(3) ?
    C11 C12 H12A . . 107.7 ?
    S3 C12 H12A . . 107.7 ?
    C11 C12 H12B . . 107.7 ?
    S3 C12 H12B . . 107.7 ?
    H12A C12 H12B . . 107.1 ?
    C26 C21 C22 . . 118.2(4) ?
    C26 C21 P1 . . 121.6(3) ?
    C22 C21 P1 . . 120.0(3) ?
    C23 C22 C21 . . 120.8(4) ?
    C23 C22 H22 . . 119.6 ?
    C21 C22 H22 . . 119.6 ?
    C24 C23 C22 . . 119.6(5) ?
    C24 C23 H23 . . 120.2 ?
    C22 C23 H23 . . 120.2 ?
    C25 C24 C23 . . 120.1(5) ?
    C25 C24 H24 . . 120.0 ?
    C23 C24 H24 . . 120.0 ?
    C24 C25 C26 . . 120.5(5) ?
    C24 C25 H25 . . 119.7 ?
    C26 C25 H25 . . 119.7 ?
    C25 C26 C21 . . 120.8(4) ?
    C25 C26 H26 . . 119.6 ?
    C21 C26 H26 . . 119.6 ?
    C36 C31 C32 . . 116.5(4) ?
    C36 C31 P1 . . 120.0(3) ?
    C32 C31 P1 . . 123.4(3) ?
    C33 C32 C31 . . 121.1(4) ?
    C33 C32 H32 . . 119.4 ?
    C31 C32 H32 . . 119.4 ?
    C34 C33 C32 . . 120.5(5) ?
    C34 C33 H33 . . 119.7 ?
    C32 C33 H33 . . 119.7 ?
    C33 C34 C35 . . 119.8(5) ?
    C33 C34 H34 . . 120.1 ?
    C35 C34 H34 . . 120.1 ?
    C34 C35 C36 . . 120.0(4) ?
    C34 C35 H35 . . 120.0 ?
    C36 C35 H35 . . 120.0 ?
    C35 C36 C31 . . 122.1(4) ?
    C35 C36 H36 . . 119.0 ?
    C31 C36 H36 . . 119.0 ?
    C42 N41 P1 . . 126.0(2) ?
    C42 N41 H41 . . 112(4) ?
    P1 N41 H41 . . 120(4) ?
    N41 C42 C43 . . 112.1(3) ?
    N41 C42 H42A . . 109.2 ?
    C43 C42 H42A . . 109.2 ?
    N41 C42 H42B . . 109.2 ?
    C43 C42 H42B . . 109.2 ?
    H42A C42 H42B . . 107.9 ?
    C42 C43 C44 . . 112.9(4) ?
    C42 C43 H43A . . 109.0 ?
    C44 C43 H43A . . 109.0 ?
    C42 C43 H43B . . 109.0 ?
    C44 C43 H43B . . 109.0 ?
    H43A C43 H43B . . 107.8 ?
    C43 C44 H44A . . 109.5 ?
    C43 C44 H44B . . 109.5 ?
    H44A C44 H44B . . 109.5 ?
    C43 C44 H44C . . 109.5 ?
    H44A C44 H44C . . 109.5 ?
    H44B C44 H44C . . 109.5 ?
