#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:20:55 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/79/4127994.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_4127994
loop_
_publ_author_name
'Buss, Joshua A.'
'Bailey, Gwendolyn A.'
'Oppenheim, Julius'
'VanderVelde, David G.'
'Goddard, 3rd, William A'
'Agapie, Theodor'
_publ_section_title
;
 CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of
 Proton, Hydride, and CO Releases Ethenone.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15664
_journal_page_last               15674
_journal_paper_doi               10.1021/jacs.9b07743
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C35 H50 Mo O P2 Si, C2 H5'
_chemical_formula_sum            'C37 H55 Mo O P2 Si'
_chemical_formula_weight         701.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_creation_date             2019-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155),
SHELXL-2014,
and manual edit
;
_cell_angle_alpha                94.987(2)
_cell_angle_beta                 105.434(2)
_cell_angle_gamma                110.315(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6736(5)
_cell_length_b                   12.0522(5)
_cell_length_c                   14.3227(6)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.94
_cell_measurement_theta_min      2.44
_cell_volume                     1785.40(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT-2014/4 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD Area Detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            174061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         37.941
_diffrn_reflns_theta_min         1.838
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0551 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.9375. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         18619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+0.4021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15458
_reflns_number_total             18619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07743_si_002.cif
_cod_data_source_block           11
_cod_original_cell_volume        1785.40(13)
_cod_database_code               4127994
_shelxl_version_number           2014-7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C28(H28), C19(H19), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C18(H18), C3(H3), C32(H32), C2(H2), C15(H15),
 C17(H17), C12(H12), C16(H16), C11(H11), C10(H10)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C20(H20A,
 H20B,H20C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Mo1 Mo 0.26881(2) 0.67391(2) 0.65094(2) 0.01280(2) Uani 1 1 d .
P2 P 0.33839(2) 0.56190(2) 0.78427(2) 0.01383(4) Uani 1 1 d .
P1 P 0.25560(2) 0.88150(2) 0.67422(2) 0.01469(4) Uani 1 1 d .
Si1 Si -0.06468(3) 0.59863(3) 0.81888(2) 0.02090(5) Uani 1 1 d .
O1 O 0.06915(7) 0.58476(7) 0.64737(5) 0.01871(13) Uani 1 1 d .
C8 C 0.27570(9) 0.94101(9) 0.56317(7) 0.01751(16) Uani 1 1 d .
C14 C 0.42303(9) 0.47917(8) 0.73665(7) 0.01608(15) Uani 1 1 d .
C22 C 0.37098(10) 1.00861(9) 0.77698(8) 0.01896(16) Uani 1 1 d .
H22 H 0.3544 1.0828 0.7645 0.023 Uiso 1 1 calc R
C28 C 0.45166(10) 0.63366(9) 0.91134(7) 0.01826(16) Uani 1 1 d .
H28 H 0.4763 0.5701 0.9414 0.022 Uiso 1 1 calc R
C19 C 0.09448(10) 0.88383(9) 0.66798(8) 0.01959(17) Uani 1 1 d .
H19 H 0.0666 0.8392 0.7189 0.024 Uiso 1 1 calc R
C5 C 0.24120(9) 0.53500(8) 0.52154(7) 0.01684(15) Uani 1 1 d .
H5 H 0.1813 0.4536 0.5003 0.020 Uiso 1 1 calc R
C6 C 0.20613(9) 0.62948(9) 0.48515(7) 0.01708(15) Uani 1 1 d .
H6 H 0.1224 0.6110 0.4409 0.020 Uiso 1 1 calc R
C9 C 0.28023(10) 1.05481(9) 0.54579(8) 0.02117(18) Uani 1 1 d .
H9 H 0.2867 1.1137 0.5976 0.025 Uiso 1 1 calc R
C31 C 0.13381(9) 0.65229(8) 0.73280(7) 0.01640(15) Uani 1 1 d .
C18 C 0.45353(10) 0.39956(9) 0.58778(8) 0.02044(17) Uani 1 1 d .
H18 H 0.4422 0.3949 0.5192 0.025 Uiso 1 1 calc R
C7 C 0.27214(9) 0.85739(9) 0.48705(7) 0.01751(15) Uani 1 1 d .
C3 C 0.45467(9) 0.68630(8) 0.62473(7) 0.01577(15) Uani 1 1 d .
H3 H 0.5362 0.7052 0.6725 0.019 Uiso 1 1 calc R
C32 C 0.10029(10) 0.67431(9) 0.81388(8) 0.01916(16) Uani 1 1 d .
H32 H 0.1640 0.7308 0.8703 0.023 Uiso 1 1 calc R
C25 C 0.20474(9) 0.43277(9) 0.80158(7) 0.01759(16) Uani 1 1 d .
H25 H 0.1478 0.4674 0.8240 0.021 Uiso 1 1 calc R
C29 C 0.39130(12) 0.68480(10) 0.97785(8) 0.02376(19) Uani 1 1 d .
H29A H 0.3684 0.7491 0.9511 0.036 Uiso 1 1 calc GR
H29B H 0.4532 0.7176 1.0446 0.036 Uiso 1 1 calc GR
H29C H 0.3136 0.6204 0.9805 0.036 Uiso 1 1 calc GR
C2 C 0.42009(9) 0.77893(8) 0.58794(7) 0.01606(15) Uani 1 1 d .
H2 H 0.4786 0.8606 0.6112 0.019 Uiso 1 1 calc R
C1 C 0.29644(9) 0.75038(8) 0.51526(7) 0.01592(15) Uani 1 1 d .
C15 C 0.48652(10) 0.41310(9) 0.78895(8) 0.01955(17) Uani 1 1 d .
H15 H 0.4991 0.4182 0.8578 0.023 Uiso 1 1 calc R
C17 C 0.51348(11) 0.33217(9) 0.63986(9) 0.02283(19) Uani 1 1 d .
H17 H 0.5424 0.2807 0.6067 0.027 Uiso 1 1 calc R
C26 C 0.24387(11) 0.36032(10) 0.87780(8) 0.02301(19) Uani 1 1 d .
H26A H 0.2943 0.3196 0.8558 0.035 Uiso 1 1 calc GR
H26B H 0.1664 0.3000 0.8848 0.035 Uiso 1 1 calc GR
H26C H 0.2959 0.4150 0.9416 0.035 Uiso 1 1 calc GR
C23 C 0.35036(12) 0.98321(10) 0.87525(8) 0.0265(2) Uani 1 1 d .
H23A H 0.2617 0.9712 0.8717 0.040 Uiso 1 1 calc GR
H23B H 0.4105 1.0518 0.9285 0.040 Uiso 1 1 calc GR
H23C H 0.3656 0.9103 0.8886 0.040 Uiso 1 1 calc GR
C13 C 0.40997(9) 0.47413(8) 0.63633(7) 0.01649(15) Uani 1 1 d .
C12 C 0.26361(10) 0.88353(10) 0.39291(8) 0.02115(17) Uani 1 1 d .
H12 H 0.2578 0.8253 0.3409 0.025 Uiso 1 1 calc R
C4 C 0.36510(9) 0.56285(8) 0.58913(7) 0.01564(15) Uani 1 1 d .
C30 C 0.57418(11) 0.73122(10) 0.90630(8) 0.0250(2) Uani 1 1 d .
H30A H 0.6152 0.6948 0.8684 0.037 Uiso 1 1 calc GR
H30B H 0.6337 0.7686 0.9734 0.037 Uiso 1 1 calc GR
H30C H 0.5522 0.7928 0.8739 0.037 Uiso 1 1 calc GR
C16 C 0.53125(10) 0.33996(9) 0.74051(9) 0.02194(18) Uani 1 1 d .
H16 H 0.5741 0.2952 0.7763 0.026 Uiso 1 1 calc R
C11 C 0.26362(11) 0.99523(10) 0.37592(8) 0.02376(19) Uani 1 1 d .
H11 H 0.2556 1.0126 0.3116 0.029 Uiso 1 1 calc R
C10 C 0.27525(10) 1.08152(10) 0.45233(9) 0.02352(19) Uani 1 1 d .
H10 H 0.2799 1.1592 0.4410 0.028 Uiso 1 1 calc R
C27 C 0.12339(10) 0.34752(9) 0.70189(8) 0.02231(18) Uani 1 1 d .
H27A H 0.0975 0.3938 0.6533 0.033 Uiso 1 1 calc GR
H27B H 0.0464 0.2867 0.7091 0.033 Uiso 1 1 calc GR
H27C H 0.1741 0.3074 0.6795 0.033 Uiso 1 1 calc GR
C24 C 0.50991(10) 1.03194(10) 0.78108(9) 0.0245(2) Uani 1 1 d .
H24A H 0.5257 0.9578 0.7873 0.037 Uiso 1 1 calc GR
H24B H 0.5693 1.0958 0.8382 0.037 Uiso 1 1 calc GR
H24C H 0.5237 1.0572 0.7204 0.037 Uiso 1 1 calc GR
C21 C -0.00177(10) 0.81022(10) 0.56706(9) 0.0250(2) Uani 1 1 d .
H21A H 0.0146 0.8561 0.5155 0.038 Uiso 1 1 calc GR
H21B H -0.0897 0.7938 0.5680 0.038 Uiso 1 1 calc GR
H21C H 0.0085 0.7337 0.5533 0.038 Uiso 1 1 calc GR
C20 C 0.08636(11) 1.00717(11) 0.68880(10) 0.0273(2) Uani 1 1 d .
H20A H 0.1479 1.0525 0.7536 0.041 Uiso 1 1 calc GR
H20B H -0.0010 0.9959 0.6885 0.041 Uiso 1 1 calc GR
H20C H 0.1070 1.0521 0.6377 0.041 Uiso 1 1 calc GR
C35 C -0.12006(12) 0.43027(11) 0.78688(10) 0.0278(2) Uani 1 1 d .
H35A H -0.1219 0.4063 0.7192 0.042 Uiso 1 1 calc GR
H35B H -0.2066 0.3925 0.7920 0.042 Uiso 1 1 calc GR
H35C H -0.0606 0.4040 0.8327 0.042 Uiso 1 1 calc GR
C33 C -0.18588(12) 0.64483(12) 0.73417(10) 0.0307(2) Uani 1 1 d .
H33A H -0.1616 0.7321 0.7526 0.046 Uiso 1 1 calc GR
H33B H -0.2713 0.6021 0.7399 0.046 Uiso 1 1 calc GR
H33C H -0.1880 0.6244 0.6658 0.046 Uiso 1 1 calc GR
C34 C -0.06358(16) 0.63923(15) 0.94821(11) 0.0401(3) Uani 1 1 d .
H34A H 0.0011 0.6183 0.9939 0.060 Uiso 1 1 calc GR
H34B H -0.1488 0.5946 0.9536 0.060 Uiso 1 1 calc GR
H34C H -0.0425 0.7261 0.9649 0.060 Uiso 1 1 calc GR
C37 C 0.93817(16) 0.99828(17) 1.00736(13) 0.0468(4) Uani 1 1 d .
H37A H 0.9577 1.0646 1.0623 0.056 Uiso 1 1 calc R
H37B H 0.8958 0.9211 1.0263 0.056 Uiso 1 1 calc R
C36 C 0.8459(2) 1.0106(2) 0.91496(17) 0.0668(6) Uani 1 1 d .
H36A H 0.8171 0.9394 0.8629 0.100 Uiso 1 1 calc GR
H36B H 0.8901 1.0831 0.8923 0.100 Uiso 1 1 calc GR
H36C H 0.7712 1.0171 0.9302 0.100 Uiso 1 1 calc GR
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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
P2 Mo1 P1 127.937(9) .
O1 Mo1 P2 89.61(2) .
O1 Mo1 P1 91.35(2) .
O1 Mo1 C5 91.91(3) .
O1 Mo1 C6 90.13(3) .
O1 Mo1 C3 156.04(3) .
O1 Mo1 C2 152.83(3) .
O1 Mo1 C1 115.70(3) .
O1 Mo1 C4 119.06(3) .
C5 Mo1 P2 95.92(3) .
C5 Mo1 P1 136.04(3) .
C5 Mo1 C1 65.84(3) .
C5 Mo1 C4 36.30(3) .
C6 Mo1 P2 132.92(3) .
C6 Mo1 P1 99.14(3) .
C6 Mo1 C5 37.04(4) .
C6 Mo1 C3 78.89(4) .
C6 Mo1 C1 36.49(3) .
C6 Mo1 C4 65.98(3) .
C31 Mo1 P2 75.59(3) .
C31 Mo1 P1 76.65(3) .
C31 Mo1 O1 34.23(3) .
C31 Mo1 C5 123.83(4) .
C31 Mo1 C6 122.61(4) .
C31 Mo1 C3 156.62(4) .
C31 Mo1 C2 155.04(4) .
C31 Mo1 C1 136.17(3) .
C31 Mo1 C4 138.51(3) .
C3 Mo1 P2 82.73(3) .
C3 Mo1 P1 111.27(2) .
C3 Mo1 C5 66.52(3) .
C3 Mo1 C1 66.25(3) .
C3 Mo1 C4 36.98(3) .
C2 Mo1 P2 116.40(3) .
C2 Mo1 P1 79.02(2) .
C2 Mo1 C5 78.41(3) .
C2 Mo1 C6 66.83(3) .
C2 Mo1 C3 36.54(3) .
C2 Mo1 C1 37.23(3) .
C2 Mo1 C4 65.84(3) .
C1 Mo1 P2 148.12(2) .
C1 Mo1 P1 73.36(2) .
C1 Mo1 C4 77.29(3) .
C4 Mo1 P2 73.32(2) .
C4 Mo1 P1 144.79(2) .
C14 P2 Mo1 106.40(3) .
C14 P2 C28 101.26(4) .
C14 P2 C25 99.80(4) .
C28 P2 Mo1 125.58(3) .
C28 P2 C25 104.62(5) .
C25 P2 Mo1 115.30(3) .
C8 P1 Mo1 106.07(3) .
C8 P1 C22 103.35(5) .
C8 P1 C19 99.96(5) .
C22 P1 Mo1 123.25(3) .
C22 P1 C19 104.30(5) .
C19 P1 Mo1 116.69(3) .
C32 Si1 C35 111.25(5) .
C32 Si1 C33 113.05(5) .
C32 Si1 C34 108.33(6) .
C35 Si1 C33 108.25(6) .
C34 Si1 C35 107.68(7) .
C34 Si1 C33 108.10(7) .
C31 O1 Mo1 71.91(5) .
C9 C8 P1 125.91(8) .
C7 C8 P1 114.63(7) .
C7 C8 C9 119.09(9) .
C15 C14 P2 125.75(8) .
C13 C14 P2 114.93(7) .
C13 C14 C15 119.00(9) .
P1 C22 H22 108.2 .
C23 C22 P1 110.44(7) .
C23 C22 H22 108.2 .
C23 C22 C24 110.89(9) .
C24 C22 P1 110.76(7) .
C24 C22 H22 108.2 .
P2 C28 H28 107.7 .
C29 C28 P2 112.75(7) .
C29 C28 H28 107.7 .
C30 C28 P2 109.73(7) .
C30 C28 H28 107.7 .
C30 C28 C29 111.05(9) .
P1 C19 H19 106.6 .
C21 C19 P1 108.17(7) .
C21 C19 H19 106.6 .
C20 C19 P1 117.54(8) .
C20 C19 H19 106.6 .
C20 C19 C21 110.68(9) .
Mo1 C5 H5 128.7 .
C6 C5 Mo1 70.92(5) .
C6 C5 H5 120.0 .
C4 C5 Mo1 72.68(5) .
C4 C5 H5 120.0 .
C4 C5 C6 120.01(8) .
Mo1 C6 H6 127.1 .
C5 C6 Mo1 72.04(5) .
C5 C6 H6 120.1 .
C1 C6 Mo1 72.82(5) .
C1 C6 C5 119.89(9) .
C1 C6 H6 120.1 .
C8 C9 H9 120.0 .
C10 C9 C8 119.94(10) .
C10 C9 H9 120.0 .
O1 C31 Mo1 73.87(5) .
O1 C31 C32 132.32(9) .
C32 C31 Mo1 153.81(8) .
C17 C18 H18 120.0 .
C17 C18 C13 119.93(10) .
C13 C18 H18 120.0 .
C8 C7 C1 116.59(8) .
C12 C7 C8 120.54(9) .
C12 C7 C1 122.30(9) .
Mo1 C3 H3 128.0 .
C2 C3 Mo1 71.22(5) .
C2 C3 H3 120.3 .
C2 C3 C4 119.31(8) .
C4 C3 Mo1 72.50(5) .
C4 C3 H3 120.3 .
Si1 C32 H32 118.8 .
C31 C32 Si1 122.44(8) .
C31 C32 H32 118.8 .
P2 C25 H25 106.9 .
C26 C25 P2 116.56(7) .
C26 C25 H25 106.9 .
C26 C25 C27 109.51(9) .
C27 C25 P2 109.49(7) .
C27 C25 H25 106.9 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29B 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
Mo1 C2 H2 127.5 .
C3 C2 Mo1 72.24(5) .
C3 C2 H2 119.8 .
C3 C2 C1 120.42(8) .
C1 C2 Mo1 72.55(5) .
C1 C2 H2 119.8 .
C6 C1 Mo1 70.68(5) .
C6 C1 C7 125.83(9) .
C6 C1 C2 119.78(8) .
C7 C1 Mo1 125.77(7) .
C2 C1 Mo1 70.22(5) .
C2 C1 C7 114.05(8) .
C14 C15 H15 119.9 .
C16 C15 C14 120.26(10) .
C16 C15 H15 119.9 .
C18 C17 H17 120.0 .
C18 C17 C16 120.02(9) .
C16 C17 H17 120.0 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23B 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C14 C13 C4 116.78(8) .
C18 C13 C14 120.50(9) .
C18 C13 C4 122.21(9) .
C7 C12 H12 120.2 .
C11 C12 C7 119.56(10) .
C11 C12 H12 120.2 .
C5 C4 Mo1 71.02(5) .
C5 C4 C3 120.40(9) .
C5 C4 C13 125.00(8) .
C3 C4 Mo1 70.53(5) .
C3 C4 C13 114.34(8) .
C13 C4 Mo1 126.21(6) .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C15 C16 H16 119.9 .
C17 C16 C15 120.22(10) .
C17 C16 H16 119.9 .
C12 C11 H11 119.8 .
C10 C11 C12 120.34(10) .
C10 C11 H11 119.8 .
C9 C10 H10 119.8 .
C11 C10 C9 120.33(10) .
C11 C10 H10 119.8 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27B 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24B 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21B 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20B 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
Si1 C35 H35A 109.5 .
Si1 C35 H35B 109.5 .
Si1 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
Si1 C33 H33A 109.5 .
Si1 C33 H33B 109.5 .
Si1 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
Si1 C34 H34A 109.5 .
Si1 C34 H34B 109.5 .
Si1 C34 H34C 109.5 .
H34A C34 H34B 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C37 C37 H37A 109.1 2_777
C37 C37 H37B 109.1 2_777
C37 C37 C36 112.4(2) 2_777
H37A C37 H37B 107.8 .
C36 C37 H37A 109.1 .
C36 C37 H37B 109.1 .
C37 C36 H36A 109.5 .
C37 C36 H36B 109.5 .
C37 C36 H36C 109.5 .
H36A C36 H36B 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 P2 2.5520(3) .
Mo1 P1 2.5583(3) .
Mo1 O1 2.1858(7) .
Mo1 C5 2.2604(9) .
Mo1 C6 2.2456(9) .
Mo1 C31 2.1629(10) .
Mo1 C3 2.2558(9) .
Mo1 C2 2.2426(9) .
Mo1 C1 2.2734(9) .
Mo1 C4 2.2818(9) .
P2 C14 1.8330(9) .
P2 C28 1.8602(10) .
P2 C25 1.8720(10) .
P1 C8 1.8383(10) .
P1 C22 1.8567(10) .
P1 C19 1.8693(10) .
Si1 C32 1.8469(11) .
Si1 C35 1.8749(13) .
Si1 C33 1.8801(13) .
Si1 C34 1.8698(13) .
O1 C31 1.2799(12) .
C8 C9 1.4008(14) .
C8 C7 1.4007(14) .
C14 C15 1.4010(13) .
C14 C13 1.3977(13) .
C22 H22 1.0000 .
C22 C23 1.5286(16) .
C22 C24 1.5306(15) .
C28 H28 1.0000 .
C28 C29 1.5299(15) .
C28 C30 1.5282(15) .
C19 H19 1.0000 .
C19 C21 1.5361(15) .
C19 C20 1.5308(15) .
C5 H5 0.9500 .
C5 C6 1.4315(14) .
C5 C4 1.4152(14) .
C6 H6 0.9500 .
C6 C1 1.4152(13) .
C9 H9 0.9500 .
C9 C10 1.3947(16) .
C31 C32 1.3536(14) .
C18 H18 0.9500 .
C18 C17 1.3885(15) .
C18 C13 1.3953(13) .
C7 C1 1.4801(14) .
C7 C12 1.3968(14) .
C3 H3 0.9500 .
C3 C2 1.4102(13) .
C3 C4 1.4391(13) .
C32 H32 0.9500 .
C25 H25 1.0000 .
C25 C26 1.5298(14) .
C25 C27 1.5303(15) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C2 H2 0.9500 .
C2 C1 1.4417(13) .
C15 H15 0.9500 .
C15 C16 1.3917(14) .
C17 H17 0.9500 .
C17 C16 1.3906(16) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C13 C4 1.4835(13) .
C12 H12 0.9500 .
C12 C11 1.3887(15) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C16 H16 0.9500 .
C11 H11 0.9500 .
C11 C10 1.3867(17) .
C10 H10 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C37 C37 1.501(4) 2_777
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C36 1.523(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
