#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:56:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179400 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/97/4329730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4329730
loop_
_publ_author_name
'Belén Alvarez'
'M. Angeles Alvarez'
'Inmaculada Amor'
'M. Esther García'
'Daniel García-Vivó'
'Jaime Suárez'
'Miguel A. Ruiz'
_publ_section_title
;
 Dimolybdenum Cyclopentadienyl Complexes with Bridging
 Chalcogenophosphinidene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7810
_journal_page_last               7824
_journal_paper_doi               10.1021/ic300869z
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H39 Mo2 O3 P1 S1'
_chemical_formula_sum            'C34 H46 Mo2 O3 P S'
_chemical_formula_weight         757.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.632(5)
_cell_angle_beta                 104.006(4)
_cell_angle_gamma                97.960(4)
_cell_formula_units_Z            2
_cell_length_a                   10.678(3)
_cell_length_b                   11.279(3)
_cell_length_c                   14.708(4)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.885
_cell_measurement_theta_min      2.465
_cell_measurement_wavelength     0.71073
_cell_volume                     1690.1(8)
_computing_cell_refinement       'Brucker Smart'
_computing_data_collection       'Brucker Smart'
_computing_data_reduction        'Brucker Smart'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30246
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+1.5577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6389
_reflns_number_total             7704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300869z_si_002_3.cif
_cod_data_source_block           syn8b
_cod_database_code               4329730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.686423(19) 0.398761(17) 0.690938(15) 0.01701(6) Uani 1 1 d . . .
Mo2 Mo 1.053493(18) 0.679071(17) 0.696672(14) 0.01495(6) Uani 1 1 d . . .
P1 P 0.83352(5) 0.58254(5) 0.68735(4) 0.01443(12) Uani 1 1 d . . .
S1 S 0.68734(6) 0.54469(5) 0.56603(4) 0.01928(12) Uani 1 1 d . . .
O1 O 0.93876(19) 0.30623(17) 0.79268(14) 0.0326(5) Uani 1 1 d . . .
O2 O 0.7280(2) 0.21623(18) 0.53529(15) 0.0397(5) Uani 1 1 d . . .
O3 O 0.93143(18) 0.74616(17) 0.49780(14) 0.0294(4) Uani 1 1 d . . .
C1 C 0.8457(3) 0.3422(2) 0.75483(19) 0.0231(5) Uani 1 1 d . . .
C2 C 0.7126(3) 0.2848(2) 0.5920(2) 0.0269(6) Uani 1 1 d . . .
C3 C 0.9744(2) 0.7263(2) 0.5697(2) 0.0223(5) Uani 1 1 d . . .
C4 C 0.4719(3) 0.3068(3) 0.6789(2) 0.0364(7) Uani 1 1 d . . .
C5 C 0.5558(3) 0.2781(3) 0.7611(2) 0.0334(7) Uani 1 1 d . . .
C6 C 0.6049(3) 0.3857(2) 0.8222(2) 0.0244(5) Uani 1 1 d . . .
C7 C 0.5508(2) 0.4797(2) 0.77826(19) 0.0221(5) Uani 1 1 d . . .
C8 C 0.4687(3) 0.4316(3) 0.6898(2) 0.0291(6) Uani 1 1 d . . .
C9 C 1.1478(2) 0.5472(2) 0.6114(2) 0.0235(5) Uani 1 1 d . . .
C10 C 1.2464(2) 0.6426(2) 0.6624(2) 0.0242(5) Uani 1 1 d . . .
C11 C 1.2596(3) 0.6343(3) 0.7596(2) 0.0275(6) Uani 1 1 d . . .
C12 C 1.1685(3) 0.5336(3) 0.7678(2) 0.0294(6) Uani 1 1 d . . .
C13 C 1.1001(3) 0.4813(2) 0.6763(2) 0.0260(6) Uani 1 1 d . . .
C14 C 0.8757(2) 0.7361(2) 0.73867(16) 0.0146(4) Uani 1 1 d . . .
C15 C 0.8326(2) 0.8462(2) 0.69876(16) 0.0151(4) Uani 1 1 d . . .
C16 C 0.9306(2) 0.9259(2) 0.68711(17) 0.0172(5) Uani 1 1 d . . .
C17 C 1.0674(2) 0.9029(2) 0.72032(17) 0.0164(5) Uani 1 1 d . . .
C18 C 1.0919(2) 0.8455(2) 0.80387(17) 0.0183(5) Uani 1 1 d . . .
C19 C 0.9921(2) 0.7575(2) 0.81978(17) 0.0167(5) Uani 1 1 d . . .
C20 C 0.6931(2) 0.8736(2) 0.68665(19) 0.0218(5) Uani 1 1 d . . .
C21 C 0.6086(2) 0.7780(2) 0.72347(19) 0.0228(5) Uani 1 1 d . . .
H21A H 0.5959 0.7024 0.6848 0.034 Uiso 1 1 calc R . .
H21B H 0.5253 0.8021 0.7214 0.034 Uiso 1 1 calc R . .
H21C H 0.6515 0.7694 0.7874 0.034 Uiso 1 1 calc R . .
C22 C 0.6295(3) 0.8789(3) 0.5821(2) 0.0414(8) Uani 1 1 d . . .
H22A H 0.6265 0.8028 0.5467 0.062 Uiso 1 1 calc R . .
H22B H 0.6799 0.9414 0.5592 0.062 Uiso 1 1 calc R . .
H22C H 0.5422 0.8958 0.5751 0.062 Uiso 1 1 calc R . .
C23 C 0.6996(3) 0.9957(2) 0.7434(3) 0.0441(9) Uani 1 1 d . . .
H23A H 0.6126 1.0127 0.7378 0.066 Uiso 1 1 calc R . .
H23B H 0.7487 1.0579 0.7192 0.066 Uiso 1 1 calc R . .
H23C H 0.7415 0.9929 0.8085 0.066 Uiso 1 1 calc R . .
C24 C 1.1758(2) 0.9956(2) 0.70230(19) 0.0229(5) Uani 1 1 d . . .
C25 C 1.1731(3) 1.1176(3) 0.7561(2) 0.0382(7) Uani 1 1 d . . .
H25A H 1.2457 1.1753 0.7515 0.057 Uiso 1 1 calc R . .
H25B H 1.1792 1.1083 0.8212 0.057 Uiso 1 1 calc R . .
H25C H 1.0928 1.1454 0.7291 0.057 Uiso 1 1 calc R . .
C26 C 1.3125(2) 0.9641(3) 0.7366(2) 0.0314(6) Uani 1 1 d . . .
H26A H 1.3171 0.8887 0.7033 0.047 Uiso 1 1 calc R . .
H26B H 1.3306 0.9576 0.803 0.047 Uiso 1 1 calc R . .
H26C H 1.3758 1.0263 0.7251 0.047 Uiso 1 1 calc R . .
C27 C 1.1519(3) 1.0072(3) 0.5969(2) 0.0301(6) Uani 1 1 d . . .
H27A H 1.2149 1.0712 0.5874 0.045 Uiso 1 1 calc R . .
H27B H 1.0653 1.0249 0.5731 0.045 Uiso 1 1 calc R . .
H27C H 1.1603 0.9329 0.5641 0.045 Uiso 1 1 calc R . .
C28 C 0.9981(2) 0.7238(2) 0.91980(17) 0.0204(5) Uani 1 1 d . . .
C29 C 1.1381(3) 0.7181(3) 0.97665(19) 0.0326(6) Uani 1 1 d . . .
H29A H 1.1362 0.6956 1.038 0.049 Uiso 1 1 calc R . .
H29B H 1.1915 0.7957 0.9834 0.049 Uiso 1 1 calc R . .
H29C H 1.1739 0.6593 0.9441 0.049 Uiso 1 1 calc R . .
C30 C 0.9116(3) 0.6047(2) 0.92097(18) 0.0281(6) Uani 1 1 d . . .
H30A H 0.824 0.6062 0.8848 0.042 Uiso 1 1 calc R . .
H30B H 0.9109 0.5934 0.9849 0.042 Uiso 1 1 calc R . .
H30C H 0.9452 0.5396 0.894 0.042 Uiso 1 1 calc R . .
C31 C 0.9474(3) 0.8252(3) 0.9690(2) 0.0349(7) Uani 1 1 d . . .
H31A H 0.859 0.8282 0.9356 0.052 Uiso 1 1 calc R . .
H31B H 1.0015 0.9009 0.9695 0.052 Uiso 1 1 calc R . .
H31C H 0.9501 0.8101 1.0327 0.052 Uiso 1 1 calc R . .
C51 C 0.4129(5) 0.2622(6) -0.0014(3) 0.0973(19) Uani 1 1 d . . .
H51A H 0.3396 0.2935 0.0125 0.146 Uiso 0.5 1 calc PR A 1
H51B H 0.4135 0.2709 -0.0657 0.146 Uiso 0.5 1 calc PR A 1
H51C H 0.4926 0.3059 0.04 0.146 Uiso 0.5 1 calc PR A 1
H51D H 0.4908 0.2867 -0.0213 0.146 Uiso 0.5 1 calc PR A 1
H51E H 0.417 0.3093 0.0569 0.146 Uiso 0.5 1 calc PR A 1
H51F H 0.3379 0.2743 -0.0488 0.146 Uiso 0.5 1 calc PR A 1
C52A C 0.4018(6) 0.1284(7) 0.0129(4) 0.0626(17) Uani 0.7 1 d P B 1
H52A H 0.3982 0.1213 0.0775 0.075 Uiso 0.7 1 calc PR B 1
H52B H 0.3194 0.0865 -0.0278 0.075 Uiso 0.7 1 calc PR B 1
C53A C 0.5086(8) 0.0649(7) -0.0058(4) 0.056(2) Uani 0.7 1 d P . 1
H53A H 0.5146 0.0737 -0.0697 0.067 Uiso 0.7 1 calc PR . 1
H53B H 0.591 0.1043 0.0367 0.067 Uiso 0.7 1 calc PR . 1
C52B C 0.4821(11) 0.1702(13) -0.0152(10) 0.052(3) Uani 0.3 1 d P B 2
H52C H 0.5729 0.2012 0.0165 0.062 Uiso 0.3 1 calc PR B 2
H52D H 0.4771 0.1603 -0.0822 0.062 Uiso 0.3 1 calc PR B 2
C53B C 0.4536(14) 0.0389(16) 0.0130(10) 0.047(4) Uani 0.3 1 d P . 2
H53C H 0.4624 0.0435 0.0804 0.056 Uiso 0.3 1 calc PR . 2
H53D H 0.3644 0.0025 -0.019 0.056 Uiso 0.3 1 calc PR . 2
H9 H 1.122(3) 0.528(2) 0.547(2) 0.020(7) Uiso 1 1 d . . .
H18 H 1.175(3) 0.864(2) 0.8472(19) 0.024(7) Uiso 1 1 d . . .
H4 H 0.428(3) 0.259(3) 0.629(2) 0.033(8) Uiso 1 1 d . . .
H16 H 0.919(3) 0.999(3) 0.668(2) 0.029(8) Uiso 1 1 d . . .
H8 H 0.422(3) 0.470(3) 0.645(2) 0.030(8) Uiso 1 1 d . . .
H13 H 1.036(3) 0.416(3) 0.6587(19) 0.020(7) Uiso 1 1 d . . .
H11 H 1.319(3) 0.687(3) 0.812(2) 0.027(8) Uiso 1 1 d . . .
H6 H 0.661(3) 0.389(3) 0.880(2) 0.029(8) Uiso 1 1 d . . .
H7 H 0.569(3) 0.558(3) 0.806(2) 0.029(8) Uiso 1 1 d . . .
H12 H 1.156(3) 0.511(3) 0.819(2) 0.032(8) Uiso 1 1 d . . .
H10 H 1.297(3) 0.700(3) 0.637(2) 0.037(9) Uiso 1 1 d . . .
H5 H 0.569(3) 0.201(3) 0.770(2) 0.036(8) Uiso 1 1 d . . .
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 0 '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'
O O 0.0106 0.006 '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'
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
C1 Mo1 C2 77.72(11) .
C1 Mo1 C5 93.68(11) .
C2 Mo1 C5 102.21(11) .
C1 Mo1 C6 91.27(10) .
C2 Mo1 C6 136.21(10) .
C5 Mo1 C6 35.57(10) .
C1 Mo1 C4 126.20(12) .
C2 Mo1 C4 94.41(11) .
C5 Mo1 C4 35.43(12) .
C6 Mo1 C4 58.45(11) .
C1 Mo1 C7 120.92(10) .
C2 Mo1 C7 151.48(10) .
C5 Mo1 C7 58.31(9) .
C6 Mo1 C7 34.86(9) .
C4 Mo1 C7 57.41(10) .
C1 Mo1 C8 148.45(10) .
C2 Mo1 C8 119.34(11) .
C5 Mo1 C8 58.25(11) .
C6 Mo1 C8 57.73(10) .
C4 Mo1 C8 34.56(11) .
C7 Mo1 C8 34.04(9) .
C1 Mo1 P1 84.52(7) .
C2 Mo1 P1 104.02(8) .
C5 Mo1 P1 152.67(8) .
C6 Mo1 P1 117.11(7) .
C4 Mo1 P1 147.33(9) .
C7 Mo1 P1 99.45(7) .
C8 Mo1 P1 113.35(8) .
C1 Mo1 S1 121.48(7) .
C2 Mo1 S1 82.82(8) .
C5 Mo1 S1 144.55(9) .
C6 Mo1 S1 136.14(7) .
C4 Mo1 S1 109.77(9) .
C7 Mo1 S1 101.58(7) .
C8 Mo1 S1 88.42(7) .
P1 Mo1 S1 48.00(2) .
C3 Mo2 C19 117.71(9) .
C3 Mo2 C18 107.61(9) .
C19 Mo2 C18 36.98(8) .
C3 Mo2 C14 85.64(9) .
C19 Mo2 C14 38.12(8) .
C18 Mo2 C14 63.21(8) .
C3 Mo2 C11 130.56(10) .
C19 Mo2 C11 105.04(9) .
C18 Mo2 C11 91.50(9) .
C14 Mo2 C11 142.23(9) .
C3 Mo2 C10 95.35(10) .
C19 Mo2 C10 137.41(9) .
C18 Mo2 C10 110.45(9) .
C14 Mo2 C10 173.49(9) .
C11 Mo2 C10 35.56(10) .
C3 Mo2 C12 141.43(10) .
C19 Mo2 C12 99.53(9) .
C18 Mo2 C12 108.28(10) .
C14 Mo2 C12 123.39(9) .
C11 Mo2 C12 35.52(10) .
C10 Mo2 C12 58.87(10) .
C3 Mo2 C9 84.18(10) .
C19 Mo2 C9 157.44(9) .
C18 Mo2 C9 145.66(9) .
C14 Mo2 C9 151.11(9) .
C11 Mo2 C9 58.60(10) .
C10 Mo2 C9 35.29(9) .
C12 Mo2 C9 57.99(10) .
C3 Mo2 C13 108.59(10) .
C19 Mo2 C13 125.02(9) .
C18 Mo2 C13 142.94(10) .
C14 Mo2 C13 127.32(9) .
C11 Mo2 C13 58.44(10) .
C10 Mo2 C13 58.42(9) .
C12 Mo2 C13 34.68(10) .
C9 Mo2 C13 34.62(9) .
C3 Mo2 P1 84.55(7) .
C19 Mo2 P1 71.66(6) .
C18 Mo2 P1 105.65(6) .
C14 Mo2 P1 44.46(6) .
C11 Mo2 P1 134.31(8) .
C10 Mo2 P1 142.01(7) .
C12 Mo2 P1 98.94(8) .
C9 Mo2 P1 107.55(7) .
C13 Mo2 P1 85.51(7) .
C3 Mo2 C17 74.23(9) .
C19 Mo2 C17 62.51(8) .
C18 Mo2 C17 34.20(8) .
C14 Mo2 C17 67.38(8) .
C11 Mo2 C17 107.91(9) .
C10 Mo2 C17 106.67(9) .
C12 Mo2 C17 137.13(10) .
C9 Mo2 C17 134.35(8) .
C13 Mo2 C17 164.72(8) .
P1 Mo2 C17 109.76(5) .
C14 P1 S1 116.71(8) .
C14 P1 Mo2 64.04(7) .
S1 P1 Mo2 124.33(3) .
C14 P1 Mo1 140.54(8) .
S1 P1 Mo1 69.37(3) .
Mo2 P1 Mo1 148.05(3) .
P1 S1 Mo1 62.63(3) .
O1 C1 Mo1 178.6(2) .
O2 C2 Mo1 178.6(2) .
O3 C3 Mo2 176.1(2) .
C8 C4 C5 108.4(3) .
C8 C4 Mo1 75.13(15) .
C5 C4 Mo1 70.54(15) .
C8 C4 H4 123(2) .
C5 C4 H4 128(2) .
Mo1 C4 H4 120(2) .
C6 C5 C4 107.4(3) .
C6 C5 Mo1 72.79(15) .
C4 C5 Mo1 74.03(16) .
C6 C5 H5 130(2) .
C4 C5 H5 123(2) .
Mo1 C5 H5 121(2) .
C7 C6 C5 108.2(3) .
C7 C6 Mo1 75.28(15) .
C5 C6 Mo1 71.64(15) .
C7 C6 H6 128.6(19) .
C5 C6 H6 123.2(19) .
Mo1 C6 H6 119.7(19) .
C8 C7 C6 108.4(3) .
C8 C7 Mo1 73.86(15) .
C6 C7 Mo1 69.86(14) .
C8 C7 H7 128.8(19) .
C6 C7 H7 122.8(19) .
Mo1 C7 H7 122.4(18) .
C7 C8 C4 107.6(3) .
C7 C8 Mo1 72.11(14) .
C4 C8 Mo1 70.31(15) .
C7 C8 H8 128.8(19) .
C4 C8 H8 123.6(19) .
Mo1 C8 H8 121.7(19) .
C13 C9 C10 108.3(3) .
C13 C9 Mo2 73.21(14) .
C10 C9 Mo2 71.06(14) .
C13 C9 H9 125.3(17) .
C10 C9 H9 126.3(17) .
Mo2 C9 H9 124.3(17) .
C11 C10 C9 107.6(2) .
C11 C10 Mo2 72.12(14) .
C9 C10 Mo2 73.65(14) .
C11 C10 H10 125.3(19) .
C9 C10 H10 127.1(19) .
Mo2 C10 H10 121.7(19) .
C10 C11 C12 107.8(3) .
C10 C11 Mo2 72.33(14) .
C12 C11 Mo2 73.49(15) .
C10 C11 H11 127.1(17) .
C12 C11 H11 125.1(17) .
Mo2 C11 H11 119.7(17) .
C13 C12 C11 107.8(2) .
C13 C12 Mo2 73.32(15) .
C11 C12 Mo2 70.99(15) .
C13 C12 H12 126(2) .
C11 C12 H12 126(2) .
Mo2 C12 H12 120(2) .
C9 C13 C12 108.4(2) .
C9 C13 Mo2 72.17(14) .
C12 C13 Mo2 72.00(15) .
C9 C13 H13 123.0(17) .
C12 C13 H13 128.6(17) .
Mo2 C13 H13 121.9(17) .
C19 C14 C15 116.05(19) .
C19 C14 P1 112.90(16) .
C15 C14 P1 129.18(17) .
C19 C14 Mo2 68.69(12) .
C15 C14 Mo2 114.93(14) .
P1 C14 Mo2 71.50(8) .
C16 C15 C14 113.6(2) .
C16 C15 C20 122.8(2) .
C14 C15 C20 122.99(19) .
C15 C16 C17 119.1(2) .
C15 C16 H16 122.4(19) .
C17 C16 H16 117.9(19) .
C18 C17 C16 114.5(2) .
C18 C17 C24 119.6(2) .
C16 C17 C24 116.7(2) .
C18 C17 Mo2 64.21(13) .
C16 C17 Mo2 105.66(14) .
C24 C17 Mo2 125.51(15) .
C17 C18 C19 119.7(2) .
C17 C18 Mo2 81.58(14) .
C19 C18 Mo2 69.75(13) .
C17 C18 H18 119.9(17) .
C19 C18 H18 120.4(17) .
Mo2 C18 H18 117.4(17) .
C18 C19 C14 110.8(2) .
C18 C19 C28 120.3(2) .
C14 C19 C28 126.6(2) .
C18 C19 Mo2 73.27(14) .
C14 C19 Mo2 73.20(13) .
C28 C19 Mo2 134.45(16) .
C21 C20 C22 109.0(2) .
C21 C20 C15 111.45(19) .
C22 C20 C15 109.9(2) .
C21 C20 C23 108.1(2) .
C22 C20 C23 109.6(3) .
C15 C20 C23 108.8(2) .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C20 C22 H22A 109.5 .
C20 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C20 C23 H23A 109.5 .
C20 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C20 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C26 C24 C27 107.8(2) .
C26 C24 C17 113.4(2) .
C27 C24 C17 110.4(2) .
C26 C24 C25 107.9(2) .
C27 C24 C25 109.6(2) .
C17 C24 C25 107.7(2) .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C24 C27 H27A 109.5 .
C24 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C24 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C30 C28 C31 108.4(2) .
C30 C28 C19 113.3(2) .
C31 C28 C19 105.3(2) .
C30 C28 C29 108.4(2) .
C31 C28 C29 108.4(2) .
C19 C28 C29 112.8(2) .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C28 C31 H31A 109.5 .
C28 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C28 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C52B C51 C52A 44.1(6) .
C52B C51 H51A 153.3 .
C52A C51 H51A 109.5 .
C52B C51 H51B 82.3 .
C52A C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C52B C51 H51C 87.6 .
C52A C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C52B C51 H51D 65.5 .
C52A C51 H51D 109.5 .
H51A C51 H51D 141.1 .
H51B C51 H51D 56.3 .
H51C C51 H51D 56.3 .
C52B C51 H51E 127.7 .
C52A C51 H51E 109.5 .
H51A C51 H51E 56.3 .
H51B C51 H51E 141.1 .
H51C C51 H51E 56.3 .
H51D C51 H51E 109.5 .
C52B C51 H51F 121.4 .
C52A C51 H51F 109.5 .
H51A C51 H51F 56.3 .
H51B C51 H51F 56.3 .
H51C C51 H51F 141.1 .
H51D C51 H51F 109.5 .
H51E C51 H51F 109.5 .
C53A C52A C51 116.6(5) .
C53A C52A H52A 108.1 .
C51 C52A H52A 108.1 .
C53A C52A H52B 108.1 .
C51 C52A H52B 108.1 .
H52A C52A H52B 107.3 .
C53A C53A C52A 114.7(9) 2_655
C53A C53A H53A 108.6 2_655
C52A C53A H53A 108.6 .
C53A C53A H53B 108.6 2_655
C52A C53A H53B 108.6 .
H53A C53A H53B 107.6 .
C51 C52B C53B 125.1(11) .
C51 C52B H52C 106 .
C53B C52B H52C 106 .
C51 C52B H52D 106 .
C53B C52B H52D 106 .
H52C C52B H52D 106.3 .
C53B C53B C52B 111(2) 2_655
C53B C53B H53C 109.4 2_655
C52B C53B H53C 109.4 .
C53B C53B H53D 109.4 2_655
C52B C53B H53D 109.4 .
H53C C53B H53D 108 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 1.951(3) .
Mo1 C2 1.959(3) .
Mo1 C5 2.294(3) .
Mo1 C6 2.309(3) .
Mo1 C4 2.339(3) .
Mo1 C7 2.379(2) .
Mo1 C8 2.401(3) .
Mo1 P1 2.4337(8) .
Mo1 S1 2.5646(8) .
Mo2 C3 2.001(3) .
Mo2 C19 2.228(2) .
Mo2 C18 2.275(2) .
Mo2 C14 2.290(2) .
Mo2 C11 2.314(3) .
Mo2 C10 2.317(2) .
Mo2 C12 2.347(3) .
Mo2 C9 2.350(2) .
Mo2 C13 2.364(3) .
Mo2 P1 2.4152(8) .
Mo2 C17 2.499(2) .
P1 C14 1.784(2) .
P1 S1 2.0365(9) .
O1 C1 1.158(3) .
O2 C2 1.149(3) .
O3 C3 1.101(3) .
C4 C8 1.409(4) .
C4 C5 1.410(5) .
C4 H4 0.87(3) .
C5 C6 1.406(4) .
C5 H5 0.91(3) .
C6 C7 1.406(4) .
C6 H6 0.91(3) .
C7 C8 1.399(4) .
C7 H7 0.91(3) .
C8 H8 0.91(3) .
C9 C13 1.403(4) .
C9 C10 1.415(4) .
C9 H9 0.92(3) .
C10 C11 1.414(4) .
C10 H10 0.95(3) .
C11 C12 1.422(4) .
C11 H11 0.97(3) .
C12 C13 1.404(4) .
C12 H12 0.84(3) .
C13 H13 0.90(3) .
C14 C19 1.477(3) .
C14 C15 1.497(3) .
C15 C16 1.336(3) .
C15 C20 1.534(3) .
C16 C17 1.490(3) .
C16 H16 0.91(3) .
C17 C18 1.420(3) .
C17 C24 1.537(3) .
C18 C19 1.429(3) .
C18 H18 0.94(3) .
C19 C28 1.537(3) .
C20 C21 1.527(3) .
C20 C22 1.532(4) .
C20 C23 1.535(4) .
C21 H21A 0.96 .
C21 H21B 0.96 .
C21 H21C 0.96 .
C22 H22A 0.96 .
C22 H22B 0.96 .
C22 H22C 0.96 .
C23 H23A 0.96 .
C23 H23B 0.96 .
C23 H23C 0.96 .
C24 C26 1.525(4) .
C24 C27 1.528(4) .
C24 C25 1.538(4) .
C25 H25A 0.96 .
C25 H25B 0.96 .
C25 H25C 0.96 .
C26 H26A 0.96 .
C26 H26B 0.96 .
C26 H26C 0.96 .
C27 H27A 0.96 .
C27 H27B 0.96 .
C27 H27C 0.96 .
C28 C30 1.525(3) .
C28 C31 1.534(4) .
C28 C29 1.538(3) .
C29 H29A 0.96 .
C29 H29B 0.96 .
C29 H29C 0.96 .
C30 H30A 0.96 .
C30 H30B 0.96 .
C30 H30C 0.96 .
C31 H31A 0.96 .
C31 H31B 0.96 .
C31 H31C 0.96 .
C51 C52B 1.383(15) .
C51 C52A 1.532(9) .
C51 H51A 0.96 .
C51 H51B 0.96 .
C51 H51C 0.96 .
C51 H51D 0.96 .
C51 H51E 0.96 .
C51 H51F 0.96 .
C52A C53A 1.495(10) .
C52A H52A 0.97 .
C52A H52B 0.97 .
C53A C53A 1.479(15) 2_655
C53A H53A 0.97 .
C53A H53B 0.97 .
C52B C53B 1.58(2) .
C52B H52C 0.97 .
C52B H52D 0.97 .
C53B C53B 1.51(3) 2_655
C53B H53C 0.97 .
C53B H53D 0.97 .
