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#$Date: 2024-10-12 01:14:17 +0300 (Sat, 12 Oct 2024) $
#$Revision: 295440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572868.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_1572868
loop_
_publ_author_name
'Hendi, Zohreh'
'Pradhan, Renuka'
'Rachuy, Katharina'
'Mahmoudi, Soheil'
'Pandey, Madhusudan Kumar'
'Kushvaha, Saroj Kumar'
'Herbst-Irmer, Regine'
'Lourderaj, Upakarasamy'
'Stalke, Dietmar'
'Roesky, Herbert W.'
_publ_section_title
;
 Phosphasilene Mediated CO Activation and Deoxygenative Homo Coupling of
 CO Molecules in Reactions with Metal Carbonyls
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05491A
_journal_year                    2024
_chemical_formula_moiety         'C60 H90 Mo N2 O5 P2 Si2, 5(C6 H6)'
_chemical_formula_sum            'C90 H120 Mo N2 O5 P2 Si2'
_chemical_formula_weight         1523.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.748(2)
_cell_length_b                   18.855(2)
_cell_length_c                   31.225(4)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.1555
_cell_measurement_theta_min      2.185
_cell_volume                     8682.8(19)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_molecular_graphics    'ShelXle Rev: 1387'
_computing_publication_material  'ShelXle Rev: 1387'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            198112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.693
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       plate
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         17772
_refine_ls_number_restraints     5608
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+1.4343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13803
_reflns_number_total             17772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05491a2.cif
_cod_data_source_block           3
_cod_database_code               1572868
_shelx_shelxl_version_number     2019/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.30344(2) 0.33679(2) 0.75804(2) 0.02150(9) Uani 1 1 d . . . . .
P2 P 0.47681(7) 0.34479(7) 0.66951(3) 0.0276(3) Uani 1 1 d . . . . .
C7 C 0.3803(3) 0.3402(3) 0.63006(12) 0.0256(9) Uani 1 1 d . . . . .
C8 C 0.3369(3) 0.4025(2) 0.61445(14) 0.0249(10) Uani 1 1 d . . . . .
C9 C 0.2567(3) 0.3953(2) 0.59107(14) 0.0299(11) Uani 1 1 d D . . . .
H9 H 0.226196 0.437122 0.582115 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2192(3) 0.3303(3) 0.58023(13) 0.0319(10) Uani 1 1 d D . . . .
C11 C 0.2696(3) 0.2709(2) 0.59049(15) 0.0308(11) Uani 1 1 d D . . . .
H11 H 0.248063 0.225929 0.581220 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3505(3) 0.2733(2) 0.61376(14) 0.0292(11) Uani 1 1 d . . . . .
C13 C 0.3758(3) 0.4789(3) 0.61972(15) 0.0308(11) Uani 1 1 d . . . . .
C14 C 0.4754(3) 0.4803(3) 0.60562(16) 0.0386(12) Uani 1 1 d . . . . .
H14A H 0.499268 0.528585 0.608627 0.058 Uiso 1 1 calc R U . . .
H14B H 0.479824 0.465455 0.575624 0.058 Uiso 1 1 calc R U . . .
H14C H 0.510681 0.447905 0.623603 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3666(4) 0.5051(3) 0.66583(15) 0.0416(13) Uani 1 1 d . . . . .
H15A H 0.394987 0.551897 0.668505 0.062 Uiso 1 1 calc R U . . .
H15B H 0.396568 0.471670 0.685217 0.062 Uiso 1 1 calc R U . . .
H15C H 0.302186 0.508641 0.673336 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3264(4) 0.5327(2) 0.59128(16) 0.0410(13) Uani 1 1 d . . . . .
H16A H 0.355466 0.579202 0.594044 0.062 Uiso 1 1 calc R U . . .
H16B H 0.262858 0.536175 0.600251 0.062 Uiso 1 1 calc R U . . .
H16C H 0.329231 0.517108 0.561374 0.062 Uiso 1 1 calc R U . . .
C17A C 0.1299(5) 0.3246(5) 0.5548(3) 0.037(2) Uani 0.714(16) 1 d D U P A 1
C18A C 0.0542(6) 0.3520(8) 0.5836(3) 0.062(3) Uani 0.714(16) 1 d D U P A 1
H18A H 0.067986 0.400622 0.592542 0.093 Uiso 0.714(16) 1 calc R U P A 1
H18B H -0.003275 0.351338 0.567879 0.093 Uiso 0.714(16) 1 calc R U P A 1
H18C H 0.049285 0.321556 0.608953 0.093 Uiso 0.714(16) 1 calc R U P A 1
C19A C 0.1069(6) 0.2491(4) 0.5414(4) 0.052(3) Uani 0.714(16) 1 d D . P A 1
H19A H 0.155012 0.230719 0.522779 0.079 Uiso 0.714(16) 1 calc R U P A 1
H19B H 0.101780 0.219138 0.566889 0.079 Uiso 0.714(16) 1 calc R U P A 1
H19C H 0.049220 0.248920 0.525816 0.079 Uiso 0.714(16) 1 calc R U P A 1
C20A C 0.1330(7) 0.3722(5) 0.5147(3) 0.037(2) Uani 0.714(16) 1 d D U P A 1
H20A H 0.147783 0.420903 0.523139 0.055 Uiso 0.714(16) 1 calc R U P A 1
H20B H 0.179474 0.354493 0.494951 0.055 Uiso 0.714(16) 1 calc R U P A 1
H20C H 0.073796 0.371471 0.500454 0.055 Uiso 0.714(16) 1 calc R U P A 1
C17B C 0.1225(12) 0.3299(12) 0.5616(7) 0.043(4) Uani 0.286(16) 1 d D U P A 2
C18B C 0.0621(16) 0.3890(13) 0.5801(10) 0.055(5) Uani 0.286(16) 1 d D U P A 2
H18D H 0.090479 0.435152 0.574919 0.082 Uiso 0.286(16) 1 calc R U P A 2
H18E H 0.002507 0.387603 0.566205 0.082 Uiso 0.286(16) 1 calc R U P A 2
H18F H 0.054717 0.381748 0.610995 0.082 Uiso 0.286(16) 1 calc R U P A 2
C19B C 0.0761(14) 0.2597(10) 0.5703(10) 0.058(6) Uani 0.286(16) 1 d D . P A 2
H19D H 0.070110 0.252878 0.601287 0.088 Uiso 0.286(16) 1 calc R U P A 2
H19E H 0.015767 0.259808 0.557124 0.088 Uiso 0.286(16) 1 calc R U P A 2
H19F H 0.112322 0.221113 0.558144 0.088 Uiso 0.286(16) 1 calc R U P A 2
C20B C 0.1309(19) 0.3393(18) 0.5134(6) 0.060(6) Uani 0.286(16) 1 d D U P A 2
H20D H 0.160848 0.384596 0.507233 0.090 Uiso 0.286(16) 1 calc R U P A 2
H20E H 0.166940 0.300393 0.501467 0.090 Uiso 0.286(16) 1 calc R U P A 2
H20F H 0.070386 0.339089 0.500446 0.090 Uiso 0.286(16) 1 calc R U P A 2
C21 C 0.4037(3) 0.2031(2) 0.61875(15) 0.0336(11) Uani 1 1 d . . . . .
C22 C 0.3679(4) 0.1441(3) 0.58885(17) 0.0485(15) Uani 1 1 d . . . . .
H22A H 0.406957 0.102258 0.591232 0.073 Uiso 1 1 calc R U . . .
H22B H 0.368208 0.161177 0.559200 0.073 Uiso 1 1 calc R U . . .
H22C H 0.305886 0.131549 0.597150 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5033(3) 0.2145(3) 0.60509(18) 0.0469(14) Uani 1 1 d . . . . .
H23A H 0.536785 0.169921 0.608068 0.070 Uiso 1 1 calc R U . . .
H23B H 0.531013 0.250798 0.623373 0.070 Uiso 1 1 calc R U . . .
H23C H 0.505263 0.230154 0.575171 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3969(4) 0.1745(3) 0.66425(15) 0.0440(14) Uani 1 1 d . . . . .
H24A H 0.432580 0.130836 0.666645 0.066 Uiso 1 1 calc R U . . .
H24B H 0.333349 0.164402 0.671038 0.066 Uiso 1 1 calc R U . . .
H24C H 0.420488 0.209919 0.684358 0.066 Uiso 1 1 calc R U . . .
P1 P 0.39924(7) 0.33930(7) 0.82427(3) 0.0249(2) Uani 1 1 d D . . . .
C25 C 0.3811(3) 0.3413(3) 0.88291(12) 0.0261(9) Uani 1 1 d . . . . .
C26 C 0.3794(3) 0.2763(2) 0.90715(14) 0.0284(11) Uani 1 1 d . . . . .
C27 C 0.3917(3) 0.2814(3) 0.95153(15) 0.0325(11) Uani 1 1 d . . . . .
H27 H 0.393754 0.238780 0.967715 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4010(3) 0.3454(3) 0.97324(13) 0.0313(10) Uani 1 1 d . . . . .
C29 C 0.3880(3) 0.4065(3) 0.94966(15) 0.0320(11) Uani 1 1 d . . . . .
H29 H 0.386455 0.450479 0.964490 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3771(3) 0.4073(2) 0.90523(15) 0.0277(11) Uani 1 1 d . . . . .
C31 C 0.3565(3) 0.2024(2) 0.88834(15) 0.0332(12) Uani 1 1 d . . . . .
C32 C 0.3527(4) 0.1446(2) 0.92303(16) 0.0452(14) Uani 1 1 d . . . . .
H32A H 0.334181 0.099555 0.910055 0.068 Uiso 1 1 calc R U . . .
H32B H 0.308725 0.158234 0.945079 0.068 Uiso 1 1 calc R U . . .
H32C H 0.412741 0.139218 0.936062 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4243(4) 0.1758(2) 0.85446(15) 0.0380(12) Uani 1 1 d . . . . .
H33A H 0.408889 0.127069 0.846280 0.057 Uiso 1 1 calc R U . . .
H33B H 0.485791 0.176854 0.866371 0.057 Uiso 1 1 calc R U . . .
H33C H 0.421484 0.206461 0.829161 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2606(3) 0.2065(3) 0.86860(16) 0.0383(13) Uani 1 1 d . . . . .
H34A H 0.243651 0.159826 0.857293 0.057 Uiso 1 1 calc R U . . .
H34B H 0.260340 0.241316 0.845324 0.057 Uiso 1 1 calc R U . . .
H34C H 0.217064 0.220800 0.890661 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4228(3) 0.3461(3) 1.02134(13) 0.0360(11) Uani 1 1 d . . . . .
C36 C 0.5182(4) 0.3162(3) 1.02747(17) 0.0636(18) Uani 1 1 d . . . . .
H36A H 0.534296 0.317694 1.057905 0.095 Uiso 1 1 calc R U . . .
H36B H 0.561616 0.344590 1.011039 0.095 Uiso 1 1 calc R U . . .
H36C H 0.519899 0.266946 1.017391 0.095 Uiso 1 1 calc R U . . .
C37 C 0.3542(5) 0.3018(3) 1.04570(18) 0.071(2) Uani 1 1 d . . . . .
H37A H 0.369538 0.301873 1.076240 0.106 Uiso 1 1 calc R U . . .
H37B H 0.355376 0.252984 1.034882 0.106 Uiso 1 1 calc R U . . .
H37C H 0.293510 0.321792 1.041706 0.106 Uiso 1 1 calc R U . . .
C38 C 0.4212(4) 0.4213(3) 1.03974(16) 0.0522(14) Uani 1 1 d . . . . .
H38A H 0.433955 0.419469 1.070530 0.078 Uiso 1 1 calc R U . . .
H38B H 0.361323 0.442356 1.035049 0.078 Uiso 1 1 calc R U . . .
H38C H 0.467442 0.450184 1.025445 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3533(3) 0.4794(2) 0.88398(15) 0.0306(11) Uani 1 1 d . . . . .
C40 C 0.3474(4) 0.5400(2) 0.91734(16) 0.0378(12) Uani 1 1 d . . . . .
H40A H 0.329257 0.584021 0.903015 0.057 Uiso 1 1 calc R U . . .
H40B H 0.406780 0.546598 0.930861 0.057 Uiso 1 1 calc R U . . .
H40C H 0.302474 0.527763 0.939246 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2583(3) 0.4737(3) 0.86383(15) 0.0336(12) Uani 1 1 d . . . . .
H41A H 0.244043 0.517926 0.848760 0.050 Uiso 1 1 calc R U . . .
H41B H 0.213339 0.465545 0.886390 0.050 Uiso 1 1 calc R U . . .
H41C H 0.257184 0.434123 0.843519 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4233(4) 0.5036(2) 0.85069(15) 0.0351(11) Uani 1 1 d . . . . .
H42A H 0.411839 0.553239 0.843056 0.053 Uiso 1 1 calc R U . . .
H42B H 0.418296 0.473945 0.825033 0.053 Uiso 1 1 calc R U . . .
H42C H 0.484382 0.499169 0.862722 0.053 Uiso 1 1 calc R U . . .
Si1 Si 0.53678(7) 0.34049(7) 0.75554(4) 0.0247(2) Uani 1 1 d D . . . .
N2 N 0.6335(2) 0.28301(17) 0.74511(12) 0.0278(8) Uani 1 1 d . . . . .
C43 C 0.6553(3) 0.2059(2) 0.74397(16) 0.0277(10) Uani 1 1 d . . . . .
C44 C 0.5685(3) 0.1684(2) 0.75684(19) 0.0485(13) Uani 1 1 d . . . . .
H44A H 0.578494 0.117057 0.756794 0.073 Uiso 1 1 calc R U . . .
H44B H 0.520348 0.180289 0.736431 0.073 Uiso 1 1 calc R U . . .
H44C H 0.550569 0.183760 0.785611 0.073 Uiso 1 1 calc R U . . .
C45 C 0.6835(5) 0.1829(3) 0.69968(17) 0.0549(16) Uani 1 1 d . . . . .
H45A H 0.690213 0.131201 0.699026 0.082 Uiso 1 1 calc R U . . .
H45B H 0.741400 0.205195 0.692255 0.082 Uiso 1 1 calc R U . . .
H45C H 0.637085 0.197329 0.678962 0.082 Uiso 1 1 calc R U . . .
C46 C 0.7284(4) 0.1877(3) 0.77613(18) 0.0498(16) Uani 1 1 d . . . . .
H46A H 0.739571 0.136435 0.775643 0.075 Uiso 1 1 calc R U . . .
H46B H 0.708725 0.201884 0.804842 0.075 Uiso 1 1 calc R U . . .
H46C H 0.784408 0.212870 0.768718 0.075 Uiso 1 1 calc R U . . .
C47 C 0.6869(3) 0.3393(2) 0.73837(13) 0.0258(8) Uani 1 1 d . . . . .
C48 C 0.7817(3) 0.3381(3) 0.72342(13) 0.0282(9) Uani 1 1 d . . . . .
C49 C 0.8548(3) 0.3418(3) 0.75167(15) 0.0395(11) Uani 1 1 d . . . . .
H49 H 0.844524 0.345597 0.781615 0.047 Uiso 1 1 calc R U . . .
C50 C 0.9425(3) 0.3399(4) 0.73576(18) 0.0544(14) Uani 1 1 d . . . . .
H50 H 0.992467 0.342372 0.754892 0.065 Uiso 1 1 calc R U . . .
C51 C 0.9573(4) 0.3345(4) 0.69289(19) 0.0587(15) Uani 1 1 d . . . . .
H51 H 1.017718 0.332880 0.682330 0.070 Uiso 1 1 calc R U . . .
C52 C 0.8852(3) 0.3313(3) 0.66444(17) 0.0515(14) Uani 1 1 d . . . . .
H52 H 0.896198 0.327639 0.634542 0.062 Uiso 1 1 calc R U . . .
C53 C 0.7974(3) 0.3334(3) 0.67975(14) 0.0383(10) Uani 1 1 d . . . . .
H53 H 0.747814 0.331665 0.660361 0.046 Uiso 1 1 calc R U . . .
N1 N 0.6349(2) 0.39659(17) 0.74539(12) 0.0263(8) Uani 1 1 d . . . . .
C54 C 0.6587(3) 0.4741(2) 0.74321(16) 0.0285(10) Uani 1 1 d . . . . .
C55 C 0.7246(4) 0.4935(3) 0.77834(18) 0.0531(17) Uani 1 1 d . . . . .
H55A H 0.733925 0.544935 0.778514 0.080 Uiso 1 1 calc R U . . .
H55B H 0.782612 0.469585 0.773250 0.080 Uiso 1 1 calc R U . . .
H55C H 0.700016 0.478451 0.806055 0.080 Uiso 1 1 calc R U . . .
C56 C 0.6928(4) 0.4928(3) 0.69895(16) 0.0491(14) Uani 1 1 d . . . . .
H56A H 0.702332 0.544170 0.697048 0.074 Uiso 1 1 calc R U . . .
H56B H 0.647930 0.478221 0.677538 0.074 Uiso 1 1 calc R U . . .
H56C H 0.750189 0.468211 0.693584 0.074 Uiso 1 1 calc R U . . .
C57 C 0.5680(3) 0.5122(2) 0.75073(19) 0.0459(14) Uani 1 1 d . . . . .
H57A H 0.577658 0.563629 0.750080 0.069 Uiso 1 1 calc R U . . .
H57B H 0.543555 0.498470 0.778703 0.069 Uiso 1 1 calc R U . . .
H57C H 0.525035 0.498843 0.728204 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5109(3) 0.3402(3) 0.81410(12) 0.0279(9) Uani 1 1 d D U . . .
O2A O 0.5826(9) 0.3601(15) 0.8410(4) 0.036(4) Uani 0.50(4) 1 d D U P B 1
O2B O 0.5865(8) 0.3276(14) 0.8392(3) 0.035(3) Uani 0.50(4) 1 d D U P B 2
Si2 Si 0.64435(8) 0.33976(9) 0.88343(4) 0.0321(3) Uani 1 1 d D U . . .
C58 C 0.6247(4) 0.4185(3) 0.9158(2) 0.0689(19) Uani 1 1 d . . . . .
H58A H 0.666660 0.418807 0.940103 0.103 Uiso 1 1 calc R U . . .
H58B H 0.562110 0.418268 0.926383 0.103 Uiso 1 1 calc R U . . .
H58C H 0.634588 0.460997 0.898291 0.103 Uiso 1 1 calc R U . . .
C59 C 0.6225(4) 0.2574(3) 0.9134(2) 0.0626(18) Uani 1 1 d . . . . .
H59A H 0.657873 0.257581 0.939963 0.094 Uiso 1 1 calc R U . . .
H59B H 0.640202 0.216497 0.895899 0.094 Uiso 1 1 calc R U . . .
H59C H 0.557788 0.254177 0.920268 0.094 Uiso 1 1 calc R U . . .
C60 C 0.7647(3) 0.3391(3) 0.86583(15) 0.0416(11) Uani 1 1 d . . . . .
H60A H 0.804247 0.334715 0.890904 0.062 Uiso 1 1 calc R U . . .
H60B H 0.778362 0.383325 0.850709 0.062 Uiso 1 1 calc R U . . .
H60C H 0.774859 0.298767 0.846600 0.062 Uiso 1 1 calc R U . . .
O3 O 0.1184(2) 0.3358(2) 0.80727(9) 0.0404(8) Uani 1 1 d . . . . .
O4 O 0.2887(2) 0.16856(17) 0.75939(10) 0.0470(8) Uani 1 1 d . . . . .
O5 O 0.1757(2) 0.3317(2) 0.67793(10) 0.0509(9) Uani 1 1 d . . . . .
O6 O 0.2766(2) 0.50461(17) 0.75886(12) 0.0482(10) Uani 1 1 d . . . . .
C3 C 0.1891(3) 0.3356(3) 0.78979(13) 0.0313(9) Uani 1 1 d . . . . .
C4 C 0.2984(3) 0.2288(2) 0.75848(15) 0.0319(10) Uani 1 1 d . . . . .
C5 C 0.2273(3) 0.3339(3) 0.70557(15) 0.0342(10) Uani 1 1 d . . . . .
C6 C 0.2920(3) 0.4444(2) 0.75807(15) 0.0337(10) Uani 1 1 d . . . . .
C1 C 0.4390(3) 0.3409(3) 0.72018(13) 0.0266(9) Uani 1 1 d . . . . .
C90A C 0.9524(7) 0.1641(7) 0.8323(5) 0.060(3) Uani 0.736(13) 1 d D U P C 1
H90A H 0.927432 0.209533 0.837965 0.072 Uiso 0.736(13) 1 calc R U P C 1
C91A C 0.9002(8) 0.1047(7) 0.8384(4) 0.063(3) Uani 0.736(13) 1 d D U P C 1
H91A H 0.839813 0.108745 0.848601 0.075 Uiso 0.736(13) 1 calc R U P C 1
C92A C 0.9363(8) 0.0396(7) 0.8295(5) 0.079(3) Uani 0.736(13) 1 d D U P C 1
H92A H 0.901058 -0.001824 0.834319 0.095 Uiso 0.736(13) 1 calc R U P C 1
C93A C 1.0254(7) 0.0332(5) 0.8132(5) 0.089(4) Uani 0.736(13) 1 d D U P C 1
H93A H 1.049832 -0.011836 0.805885 0.106 Uiso 0.736(13) 1 calc R U P C 1
C94A C 1.0758(6) 0.0942(5) 0.8083(4) 0.086(4) Uani 0.736(13) 1 d D U P C 1
H94A H 1.136310 0.091489 0.798000 0.103 Uiso 0.736(13) 1 calc R U P C 1
C95A C 1.0387(6) 0.1587(6) 0.8183(4) 0.069(3) Uani 0.736(13) 1 d D U P C 1
H95A H 1.074370 0.200364 0.815377 0.083 Uiso 0.736(13) 1 calc R U P C 1
C90J C 0.9381(17) 0.1450(16) 0.8357(12) 0.048(7) Uani 0.264(13) 1 d D U P C 2
H90J H 0.905739 0.188601 0.835820 0.057 Uiso 0.264(13) 1 calc R U P C 2
C91J C 0.8924(19) 0.0824(16) 0.8291(12) 0.054(7) Uani 0.264(13) 1 d D U P C 2
H91J H 0.829365 0.083637 0.822749 0.064 Uiso 0.264(13) 1 calc R U P C 2
C92J C 0.9354(19) 0.0185(17) 0.8313(14) 0.089(9) Uani 0.264(13) 1 d D U P C 2
H92J H 0.905790 -0.024359 0.823596 0.107 Uiso 0.264(13) 1 calc R U P C 2
C93J C 1.0227(17) 0.0192(12) 0.8453(12) 0.082(8) Uani 0.264(13) 1 d D U P C 2
H93J H 1.049877 -0.024418 0.853427 0.099 Uiso 0.264(13) 1 calc R U P C 2
C94J C 1.0732(14) 0.0798(10) 0.8480(11) 0.072(7) Uani 0.264(13) 1 d D U P C 2
H94J H 1.136316 0.077331 0.853902 0.087 Uiso 0.264(13) 1 calc R U P C 2
C95J C 1.0313(15) 0.1450(11) 0.8422(9) 0.056(6) Uani 0.264(13) 1 d D U P C 2
H95J H 1.065013 0.187901 0.842688 0.067 Uiso 0.264(13) 1 calc R U P C 2
C90B C 0.9827(10) 0.1373(8) 0.7028(5) 0.097(5) Uani 0.581(15) 1 d D U P D 1
H90B H 0.952552 0.173908 0.718162 0.116 Uiso 0.581(15) 1 calc R U P D 1
C91B C 0.9465(10) 0.0699(9) 0.7017(4) 0.085(4) Uani 0.581(15) 1 d D U P D 1
H91B H 0.892257 0.059204 0.716805 0.102 Uiso 0.581(15) 1 calc R U P D 1
C92B C 0.9910(11) 0.0177(8) 0.6779(6) 0.085(4) Uani 0.581(15) 1 d D U P D 1
H92B H 0.967294 -0.029160 0.677408 0.102 Uiso 0.581(15) 1 calc R U P D 1
C93B C 1.0700(11) 0.0333(7) 0.6547(6) 0.080(4) Uani 0.581(15) 1 d D U P D 1
H93B H 1.099990 -0.002365 0.638489 0.095 Uiso 0.581(15) 1 calc R U P D 1
C94B C 1.1034(10) 0.1023(8) 0.6560(6) 0.078(4) Uani 0.581(15) 1 d D U P D 1
H94B H 1.154414 0.115313 0.639232 0.094 Uiso 0.581(15) 1 calc R U P D 1
C95B C 1.0618(11) 0.1513(8) 0.6819(5) 0.084(4) Uani 0.581(15) 1 d D U P D 1
H95B H 1.089067 0.196556 0.685322 0.100 Uiso 0.581(15) 1 calc R U P D 1
C90H C 0.9978(18) 0.0960(13) 0.7200(8) 0.131(8) Uani 0.419(15) 1 d D U P D 2
H90H H 0.959815 0.109872 0.743054 0.158 Uiso 0.419(15) 1 calc R U P D 2
C91H C 0.9852(17) 0.0301(12) 0.7015(7) 0.103(7) Uani 0.419(15) 1 d D U P D 2
H91H H 0.941699 -0.002894 0.711808 0.124 Uiso 0.419(15) 1 calc R U P D 2
C92H C 1.040(2) 0.0161(13) 0.6673(8) 0.101(7) Uani 0.419(15) 1 d D U P D 2
H92H H 1.039163 -0.029872 0.654835 0.122 Uiso 0.419(15) 1 calc R U P D 2
C93H C 1.0978(19) 0.0668(16) 0.6502(8) 0.104(7) Uani 0.419(15) 1 d D U P D 2
H93H H 1.130496 0.055711 0.624866 0.125 Uiso 0.419(15) 1 calc R U P D 2
C94H C 1.1095(15) 0.1324(14) 0.6685(8) 0.091(6) Uani 0.419(15) 1 d D U P D 2
H94H H 1.146469 0.168214 0.656058 0.109 Uiso 0.419(15) 1 calc R U P D 2
C95H C 1.0633(19) 0.1418(13) 0.7061(9) 0.127(9) Uani 0.419(15) 1 d D U P D 2
H95H H 1.077327 0.181960 0.723214 0.152 Uiso 0.419(15) 1 calc R U P D 2
C90C C 0.8020(18) 0.4699(14) 0.5360(9) 0.104(7) Uani 0.42(2) 1 d D U P E 1
H90C H 0.855761 0.497595 0.536049 0.124 Uiso 0.42(2) 1 calc R U P E 1
C91C C 0.769(2) 0.4392(15) 0.5734(9) 0.103(8) Uani 0.42(2) 1 d D U P E 1
H91C H 0.800682 0.447052 0.599553 0.123 Uiso 0.42(2) 1 calc R U P E 1
C92C C 0.692(2) 0.3977(17) 0.5736(8) 0.089(7) Uani 0.42(2) 1 d D U P E 1
H92C H 0.671666 0.377584 0.599754 0.106 Uiso 0.42(2) 1 calc R U P E 1
C93C C 0.644(2) 0.3848(18) 0.5367(8) 0.098(7) Uani 0.42(2) 1 d D U P E 1
H93C H 0.592123 0.355354 0.536970 0.118 Uiso 0.42(2) 1 calc R U P E 1
C94C C 0.6744(18) 0.4158(11) 0.4992(7) 0.083(6) Uani 0.42(2) 1 d D U P E 1
H94C H 0.641454 0.408225 0.473477 0.099 Uiso 0.42(2) 1 calc R U P E 1
C95C C 0.753(2) 0.4585(13) 0.4985(8) 0.092(7) Uani 0.42(2) 1 d D U P E 1
H95C H 0.772440 0.479431 0.472363 0.111 Uiso 0.42(2) 1 calc R U P E 1
C90G C 0.8316(12) 0.4742(9) 0.5549(5) 0.081(5) Uani 0.58(2) 1 d D U P E 2
H90G H 0.886749 0.497672 0.561751 0.097 Uiso 0.58(2) 1 calc R U P E 2
C91G C 0.7742(12) 0.4533(10) 0.5870(5) 0.071(4) Uani 0.58(2) 1 d D U P E 2
H91G H 0.790342 0.462260 0.615913 0.086 Uiso 0.58(2) 1 calc R U P E 2
C92G C 0.6942(15) 0.4196(12) 0.5782(5) 0.077(5) Uani 0.58(2) 1 d D U P E 2
H92G H 0.654887 0.405973 0.600835 0.093 Uiso 0.58(2) 1 calc R U P E 2
C93G C 0.6706(14) 0.4056(12) 0.5361(5) 0.088(5) Uani 0.58(2) 1 d D U P E 2
H93G H 0.615770 0.381300 0.529795 0.105 Uiso 0.58(2) 1 calc R U P E 2
C94G C 0.7271(16) 0.4270(12) 0.5035(5) 0.103(6) Uani 0.58(2) 1 d D U P E 2
H94G H 0.709756 0.418429 0.474665 0.124 Uiso 0.58(2) 1 calc R U P E 2
C95G C 0.8088(16) 0.4608(9) 0.5118(4) 0.091(5) Uani 0.58(2) 1 d D U P E 2
H95G H 0.848100 0.474499 0.489126 0.110 Uiso 0.58(2) 1 calc R U P E 2
C90D C 0.4176(10) 0.3926(7) 0.4706(5) 0.054(3) Uani 0.71(3) 1 d D U P F 1
H90D H 0.446616 0.433040 0.482457 0.065 Uiso 0.71(3) 1 calc R U P F 1
C91D C 0.4038(9) 0.3886(8) 0.4270(5) 0.065(4) Uani 0.71(3) 1 d D U P F 1
H91D H 0.423818 0.426386 0.409214 0.078 Uiso 0.71(3) 1 calc R U P F 1
C92D C 0.3617(9) 0.3312(11) 0.4088(3) 0.066(4) Uani 0.71(3) 1 d D U P F 1
H92D H 0.352336 0.329179 0.378752 0.080 Uiso 0.71(3) 1 calc R U P F 1
C93D C 0.3329(8) 0.2759(8) 0.4351(5) 0.054(3) Uani 0.71(3) 1 d D U P F 1
H93D H 0.303750 0.235610 0.423010 0.065 Uiso 0.71(3) 1 calc R U P F 1
C94D C 0.3472(9) 0.2800(6) 0.4791(4) 0.043(3) Uani 0.71(3) 1 d D U P F 1
H94D H 0.327417 0.242399 0.497088 0.052 Uiso 0.71(3) 1 calc R U P F 1
C95D C 0.3898(12) 0.3385(8) 0.4971(4) 0.048(3) Uani 0.71(3) 1 d D U P F 1
H95D H 0.399648 0.341151 0.527148 0.057 Uiso 0.71(3) 1 calc R U P F 1
C90I C 0.415(3) 0.389(2) 0.4812(10) 0.067(8) Uani 0.29(3) 1 d D U P F 2
H90I H 0.439745 0.420624 0.502214 0.080 Uiso 0.29(3) 1 calc R U P F 2
C91I C 0.419(2) 0.4086(15) 0.4385(11) 0.060(7) Uani 0.29(3) 1 d D U P F 2
H91I H 0.446185 0.452163 0.430122 0.072 Uiso 0.29(3) 1 calc R U P F 2
C92I C 0.382(2) 0.363(2) 0.4082(7) 0.060(7) Uani 0.29(3) 1 d D U P F 2
H92I H 0.385231 0.374930 0.378595 0.072 Uiso 0.29(3) 1 calc R U P F 2
C93I C 0.342(2) 0.301(2) 0.4215(13) 0.065(7) Uani 0.29(3) 1 d D U P F 2
H93I H 0.315197 0.270704 0.400683 0.079 Uiso 0.29(3) 1 calc R U P F 2
C94I C 0.339(3) 0.2816(17) 0.4642(16) 0.069(8) Uani 0.29(3) 1 d D U P F 2
H94I H 0.310349 0.238614 0.472799 0.083 Uiso 0.29(3) 1 calc R U P F 2
C95I C 0.377(4) 0.326(2) 0.4941(11) 0.065(8) Uani 0.29(3) 1 d D U P F 2
H95I H 0.377515 0.313404 0.523498 0.078 Uiso 0.29(3) 1 calc R U P F 2
C90E C -0.0289(9) 0.4037(8) 0.9543(6) 0.071(4) Uani 0.592(15) 1 d D U P G 1
H90E H -0.088667 0.422066 0.956729 0.085 Uiso 0.592(15) 1 calc R U P G 1
C91E C -0.0016(9) 0.3733(10) 0.9172(5) 0.065(4) Uani 0.592(15) 1 d D U P G 1
H91E H -0.042999 0.369916 0.894012 0.078 Uiso 0.592(15) 1 calc R U P G 1
C92E C 0.0852(8) 0.3471(9) 0.9125(4) 0.043(3) Uani 0.592(15) 1 d D U P G 1
H92E H 0.103503 0.326048 0.886241 0.052 Uiso 0.592(15) 1 calc R U P G 1
C93E C 0.1454(7) 0.3517(6) 0.9464(3) 0.039(3) Uani 0.592(15) 1 d D U P G 1
H93E H 0.205578 0.334748 0.943004 0.047 Uiso 0.592(15) 1 calc R U P G 1
C94E C 0.1191(10) 0.3809(6) 0.9854(3) 0.044(3) Uani 0.592(15) 1 d D U P G 1
H94E H 0.159554 0.382377 1.009040 0.053 Uiso 0.592(15) 1 calc R U P G 1
C95E C 0.0304(11) 0.4082(9) 0.9887(5) 0.059(4) Uani 0.592(15) 1 d D U P G 1
H95E H 0.011063 0.429857 1.014625 0.071 Uiso 0.592(15) 1 calc R U P G 1
C90F C -0.0449(13) 0.4096(13) 0.9353(5) 0.069(6) Uani 0.408(15) 1 d D U P G 2
H90F H -0.101356 0.426605 0.924866 0.083 Uiso 0.408(15) 1 calc R U P G 2
C91F C 0.0157(16) 0.3789(15) 0.9078(7) 0.071(6) Uani 0.408(15) 1 d D U P G 2
H91F H 0.000136 0.372971 0.878501 0.085 Uiso 0.408(15) 1 calc R U P G 2
C92F C 0.0991(16) 0.3564(16) 0.9223(8) 0.080(7) Uani 0.408(15) 1 d D U P G 2
H92F H 0.140254 0.334747 0.902908 0.096 Uiso 0.408(15) 1 calc R U P G 2
C93F C 0.1232(14) 0.3648(12) 0.9641(8) 0.074(6) Uani 0.408(15) 1 d D U P G 2
H93F H 0.181359 0.350196 0.973711 0.089 Uiso 0.408(15) 1 calc R U P G 2
C94F C 0.0608(17) 0.3955(14) 0.9928(7) 0.056(5) Uani 0.408(15) 1 d D U P G 2
H94F H 0.076684 0.402128 1.022003 0.067 Uiso 0.408(15) 1 calc R U P G 2
C95F C -0.0238(14) 0.4158(9) 0.9781(5) 0.049(4) Uani 0.408(15) 1 d D U P G 2
H95F H -0.067404 0.434120 0.997512 0.058 Uiso 0.408(15) 1 calc R U P G 2
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
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
C3 Mo1 C5 86.03(17) . . ?
C3 Mo1 C6 86.6(2) . . ?
C5 Mo1 C6 88.9(2) . . ?
C3 Mo1 C4 87.3(2) . . ?
C5 Mo1 C4 87.6(2) . . ?
C6 Mo1 C4 173.15(17) . . ?
C3 Mo1 C1 178.8(2) . . ?
C5 Mo1 C1 93.86(15) . . ?
C6 Mo1 C1 92.19(18) . . ?
C4 Mo1 C1 93.90(18) . . ?
C3 Mo1 P1 93.89(12) . . ?
C5 Mo1 P1 179.51(17) . . ?
C6 Mo1 P1 91.58(14) . . ?
C4 Mo1 P1 91.94(13) . . ?
C1 Mo1 P1 86.24(10) . . ?
C1 P2 C7 111.28(19) . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 P2 121.7(3) . . ?
C12 C7 P2 120.4(3) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C13 117.2(4) . . ?
C7 C8 C13 124.1(4) . . ?
C10 C9 C8 123.4(4) . . ?
C11 C10 C9 116.5(4) . . ?
C11 C10 C17B 125.6(9) . . ?
C9 C10 C17B 117.7(9) . . ?
C11 C10 C17A 121.5(5) . . ?
C9 C10 C17A 121.8(5) . . ?
C10 C11 C12 123.6(4) . . ?
C11 C12 C7 118.4(4) . . ?
C11 C12 C21 117.2(4) . . ?
C7 C12 C21 124.3(4) . . ?
C15 C13 C16 106.8(4) . . ?
C15 C13 C14 110.5(4) . . ?
C16 C13 C14 106.1(4) . . ?
C15 C13 C8 111.4(4) . . ?
C16 C13 C8 112.1(4) . . ?
C14 C13 C8 109.8(4) . . ?
C19A C17A C18A 108.4(8) . . ?
C19A C17A C20A 109.1(7) . . ?
C18A C17A C20A 107.8(8) . . ?
C19A C17A C10 113.4(7) . . ?
C18A C17A C10 107.3(7) . . ?
C20A C17A C10 110.7(7) . . ?
C19B C17B C20B 108.5(17) . . ?
C19B C17B C18B 107.7(16) . . ?
C20B C17B C18B 109.6(19) . . ?
C19B C17B C10 110.7(15) . . ?
C20B C17B C10 107.3(16) . . ?
C18B C17B C10 113.0(16) . . ?
C24 C21 C23 111.7(4) . . ?
C24 C21 C22 106.7(4) . . ?
C23 C21 C22 105.0(4) . . ?
C24 C21 C12 111.3(4) . . ?
C23 C21 C12 109.6(4) . . ?
C22 C21 C12 112.5(4) . . ?
C2 P1 C25 109.22(19) . . ?
C2 P1 Mo1 113.43(14) . . ?
C25 P1 Mo1 137.35(13) . . ?
C30 C25 C26 119.0(3) . . ?
C30 C25 P1 120.4(3) . . ?
C26 C25 P1 120.4(3) . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 C31 117.8(4) . . ?
C25 C26 C31 124.7(4) . . ?
C28 C27 C26 123.7(4) . . ?
C29 C28 C27 116.8(4) . . ?
C29 C28 C35 122.9(4) . . ?
C27 C28 C35 120.3(4) . . ?
C28 C29 C30 123.7(5) . . ?
C29 C30 C25 118.1(4) . . ?
C29 C30 C39 117.4(4) . . ?
C25 C30 C39 124.3(4) . . ?
C32 C31 C33 106.1(4) . . ?
C32 C31 C34 106.4(4) . . ?
C33 C31 C34 109.7(4) . . ?
C32 C31 C26 112.2(4) . . ?
C33 C31 C26 114.3(4) . . ?
C34 C31 C26 107.8(4) . . ?
C37 C35 C36 110.3(5) . . ?
C37 C35 C38 108.2(4) . . ?
C36 C35 C38 108.0(4) . . ?
C37 C35 C28 110.2(4) . . ?
C36 C35 C28 108.2(4) . . ?
C38 C35 C28 111.9(4) . . ?
C42 C39 C41 110.8(4) . . ?
C42 C39 C40 105.9(4) . . ?
C41 C39 C40 106.0(4) . . ?
C42 C39 C30 113.5(4) . . ?
C41 C39 C30 108.6(4) . . ?
C40 C39 C30 111.8(4) . . ?
C1 Si1 N1 121.51(19) . . ?
C1 Si1 N2 121.05(19) . . ?
N1 Si1 N2 72.07(14) . . ?
C1 Si1 C2 115.66(18) . . ?
N1 Si1 C2 109.54(19) . . ?
N2 Si1 C2 109.48(19) . . ?
C1 Si1 C47 128.95(17) . . ?
N1 Si1 C47 36.14(15) . . ?
N2 Si1 C47 35.96(15) . . ?
C2 Si1 C47 115.39(17) . . ?
C47 N2 C43 130.0(4) . . ?
C47 N2 Si1 91.0(2) . . ?
C43 N2 Si1 139.0(3) . . ?
N2 C43 C45 111.2(4) . . ?
N2 C43 C46 111.1(4) . . ?
C45 C43 C46 110.3(4) . . ?
N2 C43 C44 105.4(3) . . ?
C45 C43 C44 109.9(4) . . ?
C46 C43 C44 108.7(4) . . ?
N2 C47 N1 106.0(3) . . ?
N2 C47 C48 126.6(4) . . ?
N1 C47 C48 127.3(4) . . ?
N2 C47 Si1 53.1(2) . . ?
N1 C47 Si1 53.0(2) . . ?
C48 C47 Si1 175.2(3) . . ?
C53 C48 C49 119.8(4) . . ?
C53 C48 C47 118.1(4) . . ?
C49 C48 C47 122.2(4) . . ?
C50 C49 C48 119.6(4) . . ?
C51 C50 C49 120.3(5) . . ?
C50 C51 C52 120.7(5) . . ?
C53 C52 C51 119.7(5) . . ?
C52 C53 C48 119.9(4) . . ?
C47 N1 C54 129.9(4) . . ?
C47 N1 Si1 90.8(2) . . ?
C54 N1 Si1 139.3(3) . . ?
N1 C54 C55 110.6(4) . . ?
N1 C54 C56 110.2(4) . . ?
C55 C54 C56 113.1(4) . . ?
N1 C54 C57 104.1(3) . . ?
C55 C54 C57 109.7(4) . . ?
C56 C54 C57 108.7(4) . . ?
O2B C2 P1 133.0(7) . . ?
O2A C2 P1 129.0(8) . . ?
O2B C2 Si1 113.0(6) . . ?
O2A C2 Si1 115.6(6) . . ?
P1 C2 Si1 112.7(2) . . ?
C2 O2A Si2 146.5(15) . . ?
C2 O2B Si2 150.8(13) . . ?
O2B Si2 C58 119.9(8) . . ?
O2A Si2 C58 99.6(11) . . ?
O2B Si2 C59 102.6(10) . . ?
O2A Si2 C59 120.4(7) . . ?
C58 Si2 C59 112.2(3) . . ?
O2B Si2 C60 104.3(5) . . ?
O2A Si2 C60 106.9(5) . . ?
C58 Si2 C60 108.8(3) . . ?
C59 Si2 C60 108.1(3) . . ?
O3 C3 Mo1 177.0(4) . . ?
O4 C4 Mo1 174.7(4) . . ?
O5 C5 Mo1 173.0(4) . . ?
O6 C6 Mo1 173.4(4) . . ?
P2 C1 Si1 108.0(2) . . ?
P2 C1 Mo1 140.1(2) . . ?
Si1 C1 Mo1 111.93(19) . . ?
C95A C90A C91A 120.8(11) . . ?
C92A C91A C90A 119.2(10) . . ?
C91A C92A C93A 120.8(10) . . ?
C94A C93A C92A 118.0(9) . . ?
C95A C94A C93A 120.0(9) . . ?
C90A C95A C94A 121.1(10) . . ?
C91J C90J C95J 120(2) . . ?
C92J C91J C90J 121(2) . . ?
C93J C92J C91J 117(2) . . ?
C92J C93J C94J 123(2) . . ?
C93J C94J C95J 119.3(18) . . ?
C94J C95J C90J 117.4(18) . . ?
C95B C90B C91B 119.8(13) . . ?
C90B C91B C92B 118.8(13) . . ?
C91B C92B C93B 121.1(13) . . ?
C94B C93B C92B 118.3(13) . . ?
C95B C94B C93B 119.3(13) . . ?
C90B C95B C94B 122.3(13) . . ?
C95H C90H C91H 122.1(18) . . ?
C92H C91H C90H 114.8(18) . . ?
C91H C92H C93H 122.1(19) . . ?
C94H C93H C92H 122.7(19) . . ?
C95H C94H C93H 114.2(18) . . ?
C90H C95H C94H 122.9(19) . . ?
C91C C90C C95C 117.6(18) . . ?
C92C C91C C90C 121.7(19) . . ?
C93C C92C C91C 121.4(19) . . ?
C92C C93C C94C 118.2(18) . . ?
C93C C94C C95C 121.2(17) . . ?
C90C C95C C94C 119.9(17) . . ?
C91G C90G C95G 119.9(13) . . ?
C90G C91G C92G 121.4(13) . . ?
C91G C92G C93G 119.7(14) . . ?
C94G C93G C92G 119.6(14) . . ?
C93G C94G C95G 121.5(14) . . ?
C94G C95G C90G 117.8(13) . . ?
C95D C90D C91D 120.7(10) . . ?
C92D C91D C90D 121.2(10) . . ?
C91D C92D C93D 119.1(9) . . ?
C92D C93D C94D 119.5(9) . . ?
C95D C94D C93D 120.8(9) . . ?
C90D C95D C94D 118.7(10) . . ?
C95I C90I C91I 121(2) . . ?
C90I C91I C92I 119(2) . . ?
C93I C92I C91I 119(2) . . ?
C92I C93I C94I 122(2) . . ?
C95I C94I C93I 118(2) . . ?
C90I C95I C94I 120(2) . . ?
C91E C90E C95E 120.1(12) . . ?
C90E C91E C92E 121.3(13) . . ?
C91E C92E C93E 119.3(11) . . ?
C92E C93E C94E 121.0(10) . . ?
C93E C94E C95E 117.9(11) . . ?
C90E C95E C94E 120.3(12) . . ?
C91F C90F C95F 119.8(17) . . ?
C90F C91F C92F 120.5(18) . . ?
C93F C92F C91F 120.8(18) . . ?
C92F C93F C94F 119.1(16) . . ?
C95F C94F C93F 119.4(16) . . ?
C90F C95F C94F 120.2(16) . . ?
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
Mo1 C3 1.956(5) . ?
Mo1 C5 1.987(5) . ?
Mo1 C6 2.036(5) . ?
Mo1 C4 2.037(5) . ?
Mo1 C1 2.323(4) . ?
Mo1 P1 2.5051(11) . ?
P2 C1 1.679(4) . ?
P2 C7 1.884(4) . ?
C7 C8 1.424(6) . ?
C7 C12 1.430(6) . ?
C8 C9 1.397(6) . ?
C8 C13 1.559(7) . ?
C9 C10 1.387(6) . ?
C10 C11 1.382(6) . ?
C10 C17B 1.542(17) . ?
C10 C17A 1.543(8) . ?
C11 C12 1.398(6) . ?
C12 C21 1.546(6) . ?
C13 C15 1.529(6) . ?
C13 C16 1.532(6) . ?
C13 C14 1.534(7) . ?
C17A C19A 1.522(10) . ?
C17A C18A 1.524(10) . ?
C17A C20A 1.541(10) . ?
C17B C19B 1.514(18) . ?
C17B C20B 1.520(18) . ?
C17B C18B 1.539(18) . ?
C21 C24 1.523(6) . ?
C21 C23 1.545(7) . ?
C21 C22 1.545(6) . ?
P1 C2 1.678(4) . ?
P1 C25 1.851(4) . ?
C25 C30 1.428(6) . ?
C25 C26 1.441(6) . ?
C26 C27 1.401(6) . ?
C26 C31 1.549(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.380(6) . ?
C28 C35 1.536(6) . ?
C29 C30 1.397(6) . ?
C30 C39 1.553(6) . ?
C31 C32 1.537(6) . ?
C31 C33 1.540(7) . ?
C31 C34 1.544(7) . ?
C35 C37 1.517(7) . ?
C35 C36 1.528(7) . ?
C35 C38 1.529(7) . ?
C39 C42 1.535(6) . ?
C39 C41 1.539(7) . ?
C39 C40 1.549(6) . ?
Si1 C1 1.817(4) . ?
Si1 N1 1.820(4) . ?
Si1 N2 1.821(4) . ?
Si1 C2 1.868(4) . ?
Si1 C47 2.278(4) . ?
N2 C47 1.338(5) . ?
N2 C43 1.489(5) . ?
C43 C45 1.508(7) . ?
C43 C46 1.513(6) . ?
C43 C44 1.517(6) . ?
C47 N1 1.343(5) . ?
C47 C48 1.475(5) . ?
C48 C53 1.386(6) . ?
C48 C49 1.394(6) . ?
C49 C50 1.386(6) . ?
C50 C51 1.360(7) . ?
C51 C52 1.387(7) . ?
C52 C53 1.381(6) . ?
N1 C54 1.505(5) . ?
C54 C55 1.511(7) . ?
C54 C56 1.513(7) . ?
C54 C57 1.535(6) . ?
C2 O2B 1.384(10) . ?
C2 O2A 1.401(10) . ?
O2A Si2 1.653(9) . ?
O2B Si2 1.638(9) . ?
Si2 C58 1.820(6) . ?
Si2 C59 1.842(6) . ?
Si2 C60 1.858(5) . ?
O3 C3 1.176(5) . ?
O4 C4 1.146(5) . ?
O5 C5 1.151(5) . ?
O6 C6 1.158(5) . ?
C90A C95A 1.349(11) . ?
C90A C91A 1.372(12) . ?
C91A C92A 1.365(12) . ?
C92A C93A 1.415(13) . ?
C93A C94A 1.377(11) . ?
C94A C95A 1.370(11) . ?
C90J C91J 1.376(17) . ?
C90J C95J 1.390(18) . ?
C91J C92J 1.362(18) . ?
C92J C93J 1.359(18) . ?
C93J C94J 1.366(17) . ?
C94J C95J 1.387(17) . ?
C90B C95B 1.363(15) . ?
C90B C91B 1.379(14) . ?
C91B C92B 1.397(14) . ?
C92B C93B 1.404(15) . ?
C93B C94B 1.392(13) . ?
C94B C95B 1.372(15) . ?
C90H C95H 1.366(17) . ?
C90H C91H 1.382(16) . ?
C91H C92H 1.369(17) . ?
C92H C93H 1.384(17) . ?
C93H C94H 1.373(17) . ?
C94H C95H 1.369(17) . ?
C90C C91C 1.390(17) . ?
C90C C95C 1.395(17) . ?
C91C C92C 1.382(17) . ?
C92C C93C 1.370(17) . ?
C93C C94C 1.381(16) . ?
C94C C95C 1.411(16) . ?
C90G C91G 1.368(13) . ?
C90G C95G 1.412(14) . ?
C91G C92G 1.369(14) . ?
C92G C93G 1.384(14) . ?
C93G C94G 1.376(15) . ?
C94G C95G 1.387(15) . ?
C90D C95D 1.376(12) . ?
C90D C91D 1.379(12) . ?
C91D C92D 1.371(12) . ?
C92D C93D 1.393(11) . ?
C93D C94D 1.395(11) . ?
C94D C95D 1.388(11) . ?
C90I C95I 1.378(18) . ?
C90I C91I 1.383(17) . ?
C91I C92I 1.385(17) . ?
C92I C93I 1.383(17) . ?
C93I C94I 1.385(17) . ?
C94I C95I 1.379(18) . ?
C90E C91E 1.352(14) . ?
C90E C95E 1.388(14) . ?
C91E C92E 1.381(13) . ?
C92E C93E 1.384(11) . ?
C93E C94E 1.391(11) . ?
C94E C95E 1.409(13) . ?
C90F C91F 1.367(16) . ?
C90F C95F 1.376(15) . ?
C91F C92F 1.377(17) . ?
C92F C93F 1.361(16) . ?
C93F C94F 1.409(16) . ?
C94F C95F 1.384(15) . ?
