##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'manual editing of form.cif'
_journal_date_recd_electronic     2002-10-28
_journal_date_accepted     2002-11-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue     12
_journal_page_first     m705
_journal_page_last     m706
_journal_paper_category     EM
_publ_contact_author_name     'Professor Dr. Alexander Filippou'
_publ_contact_author_address
;
Institut fur Chemie
Humboldt-Universitat zu Berlin
Brook-Taylor-Strasse 2
D-12489 Berlin
Germany
;
_publ_contact_author_email     filippou@chemie.hu-berlin.de
_publ_contact_author_fax     '049 30 2093-6939'
_publ_contact_author_phone     '049 30 2093-7385'
_publ_section_title
;
trans-Bis[ethane-1,2-diylbis(diphenylphosphane)-κ2P,P']bis(thiocyanato-
\kN)molybdenum(II) toluene solvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Philippopoulos, Athanassios I.'
;     Institut für Chemie
      Humboldt-Universität zu Berlin
      Brook-Taylor-Straße 2
      D-12489 Berlin
      Germany
;
    'Ziemer, Burkhard'
;     Institut für Chemie
      Humboldt-Universität zu Berlin
      Brook-Taylor-Straße 2
      D-12489 Berlin
      Germany
;
    'Filippou, Alexander C.'
;     Institut für Chemie
      Humboldt-Universität zu Berlin
      Brook-Taylor-Straße 2
      D-12489 Berlin
      Germany
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
trans-Bis[ethane-1,2-diylbis(diphenylphosphane)-κ2P,P']bis(thiocyanato-
\kN)molybdenum(II) toluene solvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C54 H48 Mo N2 P4 S2, C7 H8'
_chemical_formula_sum     'C61 H56 Mo N2 P4 S2'
_chemical_formula_iupac     '[Mo (N C S)2 (C26 H24 P2)2], C7 H8'
_chemical_formula_weight     1101.02
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     9.6277(13)
_cell_length_b     17.017(2)
_cell_length_c     16.755(2)
_cell_angle_alpha     90.00
_cell_angle_beta     104.172(11)
_cell_angle_gamma     90.00
_cell_volume     2661.5(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     72
_cell_measurement_theta_min     14.0
_cell_measurement_theta_max     14.8
_cell_measurement_temperature     180(2)
_exptl_crystal_description     block
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.68
_exptl_crystal_size_mid     0.62
_exptl_crystal_size_min     0.48
_exptl_crystal_density_diffrn     1.374
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     none
_exptl_crystal_F_000     1140
_exptl_absorpt_coefficient_mu     0.487
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.7331
_exptl_absorpt_correction_T_max     0.7999
_exptl_special_details
;
During data collection the crystal was in cold N₂ gas of a cryostream
cooler (Oxford Cryosystems).
Measurement: 2Θ/ω-scan,ratio=1.0,width(ω)=1.75-1.9°
;
_diffrn_ambient_temperature     180(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator     'planar graphite'
_diffrn_measurement_device     'Stoe STADI-4'
_diffrn_measurement_method     2θ/ω
_diffrn_reflns_number     4828
_diffrn_reflns_av_R_equivalents     0.0983
_diffrn_reflns_av_sigmaI/netI     0.0331
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     25.25
_diffrn_reflns_theta_full     25.25
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -2
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     3.8
_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     4820
_reflns_number_gt     3796
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0610
_refine_ls_R_factor_gt     0.0402
_refine_ls_wR_factor_gt     0.0870
_refine_ls_wR_factor_ref     0.1006
_refine_ls_goodness_of_fit_ref     1.085
_refine_ls_restrained_S_all     1.094
_refine_ls_number_reflns     4820
_refine_ls_number_parameters     306
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0348P)²+3.8899P] 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     0.742
_refine_diff_density_min     -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mo' 'Mo' -1.6832 0.6857
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'STADI4 (Stoe & Cie, 1997)'
_computing_cell_refinement     'STADI4'
_computing_data_reduction     'XRED (Stoe & Cie, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 1999)'
_computing_publication_material     'SHELXL97'
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
    C1 0.2192(4) 0.5707(2) 0.3717(2) 0.0354(8) Uani d . 1 . . C
    C2 0.1881(4) 0.4709(2) 0.5650(2) 0.0334(8) Uani d . 1 . . C
    H2A 0.1309 0.4732 0.6067 0.040 Uiso calc R 1 . . H
    H2B 0.1313 0.4956 0.5139 0.040 Uiso calc R 1 . . H
    C3 0.2181(4) 0.3853(2) 0.5480(2) 0.0353(8) Uani d . 1 . . C
    H3A 0.1283 0.3604 0.5166 0.042 Uiso calc R 1 . . H
    H3B 0.2499 0.3570 0.6010 0.042 Uiso calc R 1 . . H
    C4 0.4313(4) 0.2789(2) 0.5255(2) 0.0321(8) Uani d . 1 . . C
    C5 0.5761(4) 0.2663(2) 0.5518(3) 0.0487(10) Uani d . 1 . . C
    H5 0.6407 0.3082 0.5503 0.058 Uiso calc R 1 . . H
    C6 0.6294(5) 0.1928(3) 0.5805(3) 0.0601(12) Uani d . 1 . . C
    H6 0.7299 0.1848 0.5983 0.072 Uiso calc R 1 . . H
    C7 0.5374(5) 0.1321(2) 0.5830(2) 0.0513(10) Uani d . 1 . . C
    H7 0.5736 0.0821 0.6034 0.062 Uiso calc R 1 . . H
    C8 0.3931(5) 0.1438(2) 0.5559(3) 0.0554(11) Uani d . 1 . . C
    H8 0.3288 0.1017 0.5570 0.067 Uiso calc R 1 . . H
    C9 0.3409(5) 0.2157(2) 0.5272(3) 0.0513(11) Uani d . 1 . . C
    H9 0.2404 0.2227 0.5080 0.062 Uiso calc R 1 . . H
    C10 0.2561(4) 0.3498(2) 0.3844(2) 0.0346(8) Uani d . 1 . . C
    C11 0.3200(5) 0.3023(2) 0.3360(2) 0.0495(10) Uani d . 1 . . C
    H11 0.4130 0.2815 0.3583 0.059 Uiso calc R 1 . . H
    C12 0.2495(6) 0.2850(3) 0.2557(3) 0.0707(15) Uani d . 1 . . C
    H12 0.2943 0.2531 0.2227 0.085 Uiso calc R 1 . . H
    C13 0.1132(7) 0.3145(3) 0.2235(3) 0.0796(17) Uani d . 1 . . C
    H13 0.0634 0.3015 0.1688 0.096 Uiso calc R 1 . . H
    C14 0.0493(5) 0.3627(3) 0.2705(3) 0.0675(14) Uani d . 1 . . C
    H14 -0.0434 0.3838 0.2479 0.081 Uiso calc R 1 . . H
    C15 0.1210(4) 0.3801(2) 0.3502(2) 0.0463(10) Uani d . 1 . . C
    H15 0.0770 0.4134 0.3823 0.056 Uiso calc R 1 . . H
    C16 0.2873(4) 0.6237(2) 0.6201(2) 0.0353(8) Uani d . 1 . . C
    C17 0.1865(4) 0.6597(2) 0.5570(2) 0.0414(9) Uani d . 1 . . C
    H17 0.1520 0.6328 0.5063 0.050 Uiso calc R 1 . . H
    C18 0.1358(4) 0.7343(2) 0.5672(3) 0.0500(10) Uani d . 1 . . C
    H18 0.0667 0.7581 0.5236 0.060 Uiso calc R 1 . . H
    C19 0.1849(5) 0.7742(2) 0.6402(3) 0.0557(11) Uani d . 1 . . C
    H19 0.1499 0.8253 0.6470 0.067 Uiso calc R 1 . . H
    C20 0.2845(5) 0.7397(3) 0.7027(3) 0.0628(13) Uani d . 1 . . C
    H20 0.3185 0.7670 0.7531 0.075 Uiso calc R 1 . . H
    C21 0.3366(5) 0.6646(2) 0.6931(2) 0.0499(10) Uani d . 1 . . C
    H21 0.4062 0.6414 0.7369 0.060 Uiso calc R 1 . . H
    C22 0.4318(4) 0.4881(2) 0.7067(2) 0.0336(8) Uani d . 1 . . C
    C23 0.5762(4) 0.5028(2) 0.7431(2) 0.0380(8) Uani d . 1 . . C
    H23 0.6314 0.5334 0.7147 0.046 Uiso calc R 1 . . H
    C24 0.6390(5) 0.4731(2) 0.8202(2) 0.0514(11) Uani d . 1 . . C
    H24 0.7371 0.4837 0.8448 0.062 Uiso calc R 1 . . H
    C25 0.5596(6) 0.4281(3) 0.8616(3) 0.0619(13) Uani d . 1 . . C
    H25 0.6033 0.4069 0.9143 0.074 Uiso calc R 1 . . H
    C26 0.4171(6) 0.4140(3) 0.8264(3) 0.0594(12) Uani d . 1 . . C
    H26 0.3627 0.3835 0.8552 0.071 Uiso calc R 1 . . H
    C27 0.3517(5) 0.4438(2) 0.7494(2) 0.0469(10) Uani d . 1 . . C
    H27 0.2530 0.4341 0.7259 0.056 Uiso calc R 1 . . H
    C28 -0.0776(19) 0.4379(9) 0.0514(11) 0.140(6) Uiso d PD 0.50 . . C
    H28 -0.1097 0.3872 0.0653 0.168 Uiso d PR 0.50 . . H
    C29 -0.1165(9) 0.5006(6) 0.0944(6) 0.144(3) Uiso d D 1 . . C
    H29A -0.1717 0.4988 0.1354 0.173 Uiso d PR 0.50 A 1 H
    H29B -0.1435 0.4498 0.1085 0.173 Uiso d PR 0.50 A 2 H
    H29C -0.1265 0.5229 0.1461 0.173 Uiso d PR 0.50 A 2 H
    H29D -0.2216 0.4958 0.0766 0.173 Uiso d PR 0.50 A 2 H
    C30 -0.0644(19) 0.5707(9) 0.0696(11) 0.151(7) Uiso d PD 0.50 . . C
    H30 -0.0760 0.6196 0.0965 0.181 Uiso d PR 0.50 . . H
    C31 -0.0004(12) 0.5598(7) 0.0069(7) 0.173(4) Uiso d D 1 . . C
    H31 0.0270 0.6080 -0.0147 0.208 Uiso d R 1 . . H
    C32 -0.0400(14) 0.5014(10) 0.0341(8) 0.097(4) Uiso d PD 0.50 . . C
    N 0.3213(3) 0.54434(17) 0.41527(17) 0.0307(6) Uani d . 1 . . N
    P1 0.35788(9) 0.37521(5) 0.48864(5) 0.0279(2) Uani d . 1 . . P
    P2 0.35653(9) 0.52638(5) 0.60272(5) 0.0290(2) Uani d . 1 . . P
    S 0.07691(11) 0.61012(7) 0.31294(7) 0.0554(3) Uani d . 1 . . S
    Mo 0.5000 0.5000 0.5000 0.02374(11) Uani d S 1 . . Mo
_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
    C1 N . 1.161(4) ?
    C1 S . 1.624(4) ?
    C2 C3 . 1.526(5) ?
    C2 P2 . 1.848(3) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 P1 . 1.867(3) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 C5 . 1.372(5) ?
    C4 C9 . 1.388(5) ?
    C4 P1 . 1.831(4) ?
    C5 C6 . 1.393(6) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.368(6) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.366(6) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.365(6) ?
    C8 H8 . 0.9500 ?
    C9 H9 . 0.9500 ?
    C10 C15 . 1.386(5) ?
    C10 C11 . 1.392(5) ?
    C10 P1 . 1.832(3) ?
    C11 C12 . 1.382(6) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.385(7) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.381(7) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.378(6) ?
    C14 H14 . 0.9500 ?
    C15 H15 . 0.9500 ?
    C16 C21 . 1.387(5) ?
    C16 C17 . 1.390(5) ?
    C16 P2 . 1.835(4) ?
    C17 C18 . 1.387(5) ?
    C17 H17 . 0.9500 ?
    C18 C19 . 1.377(6) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.367(6) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.396(6) ?
    C20 H20 . 0.9500 ?
    C21 H21 . 0.9500 ?
    C22 C27 . 1.394(5) ?
    C22 C23 . 1.398(5) ?
    C22 P2 . 1.834(3) ?
    C23 C24 . 1.381(5) ?
    C23 H23 . 0.9500 ?
    C24 C25 . 1.384(6) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.375(7) ?
    C25 H25 . 0.9500 ?
    C26 C27 . 1.385(6) ?
    C26 H26 . 0.9500 ?
    C27 H27 . 0.9500 ?
    C28 C31 3_565 1.371(18) ?
    C28 C29 . 1.389(13) ?
    C28 H28 . 0.9638 ?
    C29 C32 . 1.389(12) ?
    C29 C30 . 1.396(13) ?
    C29 H29A . 0.9665 ?
    C29 H29B . 0.9497 ?
    C29 H29C . 0.9719 ?
    C29 H29D . 0.9853 ?
    C30 C31 . 1.354(14) ?
    C30 C32 . 1.37(2) ?
    C30 H30 . 0.9652 ?
    C31 C32 3_565 1.356(16) ?
    C31 C28 3_565 1.371(18) ?
    C31 H31 . 0.9587 ?
    C32 C31 3_565 1.356(16) ?
    N Mo . 2.086(3) ?
    P1 Mo . 2.5081(9) ?
    P2 Mo . 2.4971(9) ?
    Mo N 3_666 2.086(3) ?
    Mo P2 3_666 2.4971(9) ?
    Mo P1 3_666 2.5081(9) ?
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
    N C1 S . . 178.0(4) ?
    C3 C2 P2 . . 111.2(2) ?
    C3 C2 H2A . . 109.4 ?
    P2 C2 H2A . . 109.4 ?
    C3 C2 H2B . . 109.4 ?
    P2 C2 H2B . . 109.4 ?
    H2A C2 H2B . . 108.0 ?
    C2 C3 P1 . . 112.4(2) ?
    C2 C3 H3A . . 109.1 ?
    P1 C3 H3A . . 109.1 ?
    C2 C3 H3B . . 109.1 ?
    P1 C3 H3B . . 109.1 ?
    H3A C3 H3B . . 107.8 ?
    C5 C4 C9 . . 117.8(3) ?
    C5 C4 P1 . . 121.7(3) ?
    C9 C4 P1 . . 120.5(3) ?
    C4 C5 C6 . . 120.7(4) ?
    C4 C5 H5 . . 119.7 ?
    C6 C5 H5 . . 119.7 ?
    C7 C6 C5 . . 120.2(4) ?
    C7 C6 H6 . . 119.9 ?
    C5 C6 H6 . . 119.9 ?
    C8 C7 C6 . . 119.5(4) ?
    C8 C7 H7 . . 120.2 ?
    C6 C7 H7 . . 120.2 ?
    C9 C8 C7 . . 120.3(4) ?
    C9 C8 H8 . . 119.9 ?
    C7 C8 H8 . . 119.9 ?
    C8 C9 C4 . . 121.6(4) ?
    C8 C9 H9 . . 119.2 ?
    C4 C9 H9 . . 119.2 ?
    C15 C10 C11 . . 118.6(4) ?
    C15 C10 P1 . . 122.4(3) ?
    C11 C10 P1 . . 118.9(3) ?
    C12 C11 C10 . . 120.6(4) ?
    C12 C11 H11 . . 119.7 ?
    C10 C11 H11 . . 119.7 ?
    C11 C12 C13 . . 119.7(5) ?
    C11 C12 H12 . . 120.2 ?
    C13 C12 H12 . . 120.2 ?
    C14 C13 C12 . . 120.3(4) ?
    C14 C13 H13 . . 119.8 ?
    C12 C13 H13 . . 119.8 ?
    C15 C14 C13 . . 119.5(5) ?
    C15 C14 H14 . . 120.2 ?
    C13 C14 H14 . . 120.2 ?
    C14 C15 C10 . . 121.2(4) ?
    C14 C15 H15 . . 119.4 ?
    C10 C15 H15 . . 119.4 ?
    C21 C16 C17 . . 118.3(4) ?
    C21 C16 P2 . . 122.3(3) ?
    C17 C16 P2 . . 119.4(3) ?
    C18 C17 C16 . . 120.8(4) ?
    C18 C17 H17 . . 119.6 ?
    C16 C17 H17 . . 119.6 ?
    C19 C18 C17 . . 120.4(4) ?
    C19 C18 H18 . . 119.8 ?
    C17 C18 H18 . . 119.8 ?
    C20 C19 C18 . . 119.5(4) ?
    C20 C19 H19 . . 120.2 ?
    C18 C19 H19 . . 120.2 ?
    C19 C20 C21 . . 120.6(4) ?
    C19 C20 H20 . . 119.7 ?
    C21 C20 H20 . . 119.7 ?
    C16 C21 C20 . . 120.4(4) ?
    C16 C21 H21 . . 119.8 ?
    C20 C21 H21 . . 119.8 ?
    C27 C22 C23 . . 119.3(3) ?
    C27 C22 P2 . . 122.7(3) ?
    C23 C22 P2 . . 118.0(3) ?
    C24 C23 C22 . . 120.3(4) ?
    C24 C23 H23 . . 119.9 ?
    C22 C23 H23 . . 119.9 ?
    C23 C24 C25 . . 120.2(4) ?
    C23 C24 H24 . . 119.9 ?
    C25 C24 H24 . . 119.9 ?
    C26 C25 C24 . . 119.8(4) ?
    C26 C25 H25 . . 120.1 ?
    C24 C25 H25 . . 120.1 ?
    C25 C26 C27 . . 121.0(4) ?
    C25 C26 H26 . . 119.5 ?
    C27 C26 H26 . . 119.5 ?
    C26 C27 C22 . . 119.5(4) ?
    C26 C27 H27 . . 120.2 ?
    C22 C27 H27 . . 120.2 ?
    C31 C28 C29 3_565 . 127.8(15) ?
    C31 C28 H28 3_565 . 117.4 ?
    C29 C28 H28 . . 114.8 ?
    C32 C28 H29B . . 105.8 ?
    C28 C29 C30 . . 109.8(10) ?
    C28 C29 H29A . . 127.5 ?
    C30 C29 H29A . . 122.7 ?
    C32 C29 H29B . . 114.6 ?
    C30 C29 H29C . . 93.1 ?
    H29B C29 H29C . . 92.3 ?
    C28 C29 H29D . . 99.6 ?
    C32 C29 H29D . . 118.0 ?
    C30 C29 H29D . . 113.5 ?
    H29C C29 H29D . . 89.1 ?
    C31 C30 C29 . . 112.3(13) ?
    C31 C30 H30 . . 127.3 ?
    C29 C30 H30 . . 120.4 ?
    C32 C31 C28 . 3_565 125.2(14) ?
    C30 C31 H31 . . 113.3 ?
    C32 C31 H31 3_565 . 109.1 ?
    C31 C32 C29 3_565 . 129.1(16) ?
    C1 N Mo . . 176.2(3) ?
    C4 P1 C10 . . 100.52(16) ?
    C4 P1 C3 . . 99.91(16) ?
    C10 P1 C3 . . 104.00(16) ?
    C4 P1 Mo . . 125.01(11) ?
    C10 P1 Mo . . 115.26(11) ?
    C3 P1 Mo . . 109.43(11) ?
    C22 P2 C16 . . 104.17(16) ?
    C22 P2 C2 . . 104.63(16) ?
    C16 P2 C2 . . 101.09(16) ?
    C22 P2 Mo . . 115.71(11) ?
    C16 P2 Mo . . 123.73(11) ?
    C2 P2 Mo . . 105.06(11) ?
    N Mo N 3_666 . 180.0000(10)
                              ?
    N Mo P2 3_666 . 95.70(8) ?
    N Mo P2 . . 84.30(8) ?
    N Mo P2 3_666 3_666 84.30(8) ?
    N Mo P2 . 3_666 95.70(8) ?
    P2 Mo P2 . 3_666 180.0 ?
    N Mo P1 3_666 3_666 84.88(8) ?
    N Mo P1 . 3_666 95.12(8) ?
    P2 Mo P1 . 3_666 100.31(3) ?
    P2 Mo P1 3_666 3_666 79.69(3) ?
    N Mo P1 3_666 . 95.12(8) ?
    N Mo P1 . . 84.88(8) ?
    P2 Mo P1 . . 79.69(3) ?
    P2 Mo P1 3_666 . 100.31(3) ?
    P1 Mo P1 3_666 . 180.0 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    P2 C2 C3 P1 . . . . -46.3(3) ?
    C9 C4 C5 C6 . . . . -1.2(6) ?
    P1 C4 C5 C6 . . . . 179.2(3) ?
    C4 C5 C6 C7 . . . . -0.2(7) ?
    C5 C6 C7 C8 . . . . 1.1(7) ?
    C6 C7 C8 C9 . . . . -0.6(7) ?
    C7 C8 C9 C4 . . . . -0.7(7) ?
    C5 C4 C9 C8 . . . . 1.6(6) ?
    P1 C4 C9 C8 . . . . -178.8(3) ?
    C15 C10 C11 C12 . . . . -0.7(6) ?
    P1 C10 C11 C12 . . . . -176.8(3) ?
    C10 C11 C12 C13 . . . . -0.8(7) ?
    C11 C12 C13 C14 . . . . 1.8(8) ?
    C12 C13 C14 C15 . . . . -1.3(8) ?
    C13 C14 C15 C10 . . . . -0.2(7) ?
    C11 C10 C15 C14 . . . . 1.2(6) ?
    P1 C10 C15 C14 . . . . 177.2(3) ?
    C21 C16 C17 C18 . . . . -0.6(5) ?
    P2 C16 C17 C18 . . . . -177.8(3) ?
    C16 C17 C18 C19 . . . . 0.2(6) ?
    C17 C18 C19 C20 . . . . 0.1(7) ?
    C18 C19 C20 C21 . . . . 0.1(7) ?
    C17 C16 C21 C20 . . . . 0.7(6) ?
    P2 C16 C21 C20 . . . . 177.8(3) ?
    C19 C20 C21 C16 . . . . -0.4(7) ?
    C27 C22 C23 C24 . . . . 0.7(5) ?
    P2 C22 C23 C24 . . . . -178.0(3) ?
    C22 C23 C24 C25 . . . . 0.5(6) ?
    C23 C24 C25 C26 . . . . -1.1(6) ?
    C24 C25 C26 C27 . . . . 0.5(7) ?
    C25 C26 C27 C22 . . . . 0.6(6) ?
    C23 C22 C27 C26 . . . . -1.2(5) ?
    P2 C22 C27 C26 . . . . 177.4(3) ?
    C5 C4 P1 C10 . . . . 121.5(3) ?
    C9 C4 P1 C10 . . . . -58.1(3) ?
    C5 C4 P1 C3 . . . . -132.1(3) ?
    C9 C4 P1 C3 . . . . 48.3(3) ?
    C5 C4 P1 Mo . . . . -9.8(4) ?
    C9 C4 P1 Mo . . . . 170.6(3) ?
    C15 C10 P1 C4 . . . . 138.3(3) ?
    C11 C10 P1 C4 . . . . -45.7(3) ?
    C15 C10 P1 C3 . . . . 35.2(3) ?
    C11 C10 P1 C3 . . . . -148.8(3) ?
    C15 C10 P1 Mo . . . . -84.5(3) ?
    C11 C10 P1 Mo . . . . 91.4(3) ?
    C2 C3 P1 C4 . . . . 151.6(3) ?
    C2 C3 P1 C10 . . . . -104.9(3) ?
    C2 C3 P1 Mo . . . . 18.8(3) ?
    C27 C22 P2 C16 . . . . 90.4(3) ?
    C23 C22 P2 C16 . . . . -91.0(3) ?
    C27 C22 P2 C2 . . . . -15.3(3) ?
    C23 C22 P2 C2 . . . . 163.3(3) ?
    C27 C22 P2 Mo . . . . -130.4(3) ?
    C23 C22 P2 Mo . . . . 48.2(3) ?
    C21 C16 P2 C22 . . . . 22.0(3) ?
    C17 C16 P2 C22 . . . . -160.9(3) ?
    C21 C16 P2 C2 . . . . 130.3(3) ?
    C17 C16 P2 C2 . . . . -52.6(3) ?
    C21 C16 P2 Mo . . . . -113.0(3) ?
    C17 C16 P2 Mo . . . . 64.1(3) ?
    C3 C2 P2 C22 . . . . -70.5(3) ?
    C3 C2 P2 C16 . . . . -178.5(2) ?
    C3 C2 P2 Mo . . . . 51.8(3) ?
    C22 P2 Mo N . . . 3_666 -8.71(15) ?
    C16 P2 Mo N . . . 3_666 121.69(16) ?
    C2 P2 Mo N . . . 3_666 -123.53(15) ?
    C22 P2 Mo N . . . . 171.29(15) ?
    C16 P2 Mo N . . . . -58.31(16) ?
    C2 P2 Mo N . . . . 56.47(15) ?
    C22 P2 Mo P1 . . . 3_666 -94.52(13) ?
    C16 P2 Mo P1 . . . 3_666 35.88(15) ?
    C2 P2 Mo P1 . . . 3_666 150.66(12) ?
    C22 P2 Mo P1 . . . . 85.48(13) ?
    C16 P2 Mo P1 . . . . -144.12(15) ?
    C2 P2 Mo P1 . . . . -29.34(12) ?
    C4 P1 Mo N . . . 3_666 -14.26(15) ?
    C10 P1 Mo N . . . 3_666 -139.49(15) ?
    C3 P1 Mo N . . . 3_666 103.77(15) ?
    C4 P1 Mo N . . . . 165.74(15) ?
    C10 P1 Mo N . . . . 40.51(15) ?
    C3 P1 Mo N . . . . -76.23(15) ?
    C4 P1 Mo P2 . . . . -109.14(14) ?
    C10 P1 Mo P2 . . . . 125.63(14) ?
    C3 P1 Mo P2 . . . . 8.89(13) ?
    C4 P1 Mo P2 . . . 3_666 70.86(14) ?
    C10 P1 Mo P2 . . . 3_666 -54.37(14) ?
    C3 P1 Mo P2 . . . 3_666 -171.11(13) ?
