#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:20:16 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573267.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_1573267
loop_
_publ_author_name
'Queyriaux, Nicolas'
'Cabrera-Trujillo, Jorge J'
'Durvin, Nina'
'Vendier, Laure'
'Miqueu, Karinne'
'Simonneau, Antoine'
_publ_section_title
;
 Reactivity of metal hydrides with CO₂: going beyond formate
 with a high-valent cationic pentahydride Mo(vi) complex.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              20582
_journal_page_last               20589
_journal_paper_doi               10.1039/d4sc04345f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C21 H49 Mo O2 P4), 2(C24 H20 B), C4 H8 O'
_chemical_formula_sum            'C94 H146 B2 Mo2 O5 P8'
_chemical_formula_weight         1817.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.532(6)
_cell_angle_beta                 99.455(5)
_cell_angle_gamma                108.140(5)
_cell_formula_units_Z            2
_cell_length_a                   15.332(3)
_cell_length_b                   15.378(3)
_cell_length_c                   23.433(5)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.27
_cell_volume                     4989.8(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         0.914
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         16987
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+77.8036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11913
_reflns_number_total             16987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04345f3.cif
_cod_data_source_block           NDN200622
_cod_depositor_comments
'Adding full bibliography for 1573265--1573268.cif.'
_cod_original_cell_volume        4989.8(16)
_cod_database_code               1573267
_shelx_shelxl_version_number     2018/3
_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, -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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8734(7) 0.1162(8) 0.4912(5) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.851611 0.091902 0.448802 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7031(8) 0.1725(8) 0.6236(5) 0.036(3) Uani 1 1 d . . . . .
H2A H 0.681937 0.190453 0.586891 0.043 Uiso 1 1 calc R U . . .
H2B H 0.646423 0.141705 0.637392 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7704(8) 0.2628(8) 0.6733(6) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.785168 0.246485 0.711599 0.048 Uiso 1 1 calc R U . . .
H3B H 0.739698 0.310662 0.679491 0.048 Uiso 1 1 calc R U . . .
C4 C 1.1380(7) 0.1507(8) 0.6683(5) 0.036(3) Uani 1 1 d . . . . .
H4A H 1.163032 0.204965 0.704722 0.043 Uiso 1 1 calc R U . . .
H4B H 1.169469 0.104743 0.674270 0.043 Uiso 1 1 calc R U . . .
C5 C 1.1595(7) 0.1861(8) 0.6128(5) 0.032(3) Uani 1 1 d . . . . .
H5A H 1.146502 0.130633 0.578483 0.039 Uiso 1 1 calc R U . . .
H5B H 1.227534 0.225266 0.621807 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6845(7) 0.0031(9) 0.5367(5) 0.040(3) Uani 1 1 d . . . . .
H6A H 0.619218 -0.015719 0.542195 0.048 Uiso 1 1 calc R U . . .
H6B H 0.686302 0.035233 0.504014 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7073(8) -0.0852(9) 0.5175(5) 0.051(4) Uani 1 1 d . . . . .
H7A H 0.771431 -0.067565 0.511219 0.076 Uiso 1 1 calc R U . . .
H7B H 0.661865 -0.126546 0.480064 0.076 Uiso 1 1 calc R U . . .
H7C H 0.703370 -0.118982 0.548886 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7467(7) 0.0203(8) 0.6620(5) 0.034(3) Uani 1 1 d . . . . .
H8A H 0.783235 -0.022541 0.657907 0.041 Uiso 1 1 calc R U . . .
H8B H 0.774384 0.065650 0.702361 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6454(7) -0.0394(8) 0.6599(5) 0.032(3) Uani 1 1 d . . . . .
H9A H 0.609842 0.002484 0.669268 0.048 Uiso 1 1 calc R U . . .
H9B H 0.645970 -0.076397 0.689362 0.048 Uiso 1 1 calc R U . . .
H9C H 0.615171 -0.082563 0.619597 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9533(8) 0.4130(8) 0.7128(5) 0.039(3) Uani 1 1 d . . . . .
H10A H 1.009422 0.449858 0.700856 0.047 Uiso 1 1 calc R U . . .
H10B H 0.916479 0.454645 0.721520 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9867(9) 0.3889(8) 0.7698(5) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.932515 0.346561 0.779901 0.063 Uiso 1 1 calc R U . . .
H11B H 1.017184 0.447352 0.802588 0.063 Uiso 1 1 calc R U . . .
H11C H 1.032254 0.357206 0.763956 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8430(8) 0.3694(7) 0.5936(5) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.798735 0.319640 0.557856 0.043 Uiso 1 1 calc R U . . .
H12B H 0.807441 0.407430 0.610843 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9214(9) 0.4338(9) 0.5729(6) 0.046(3) Uani 1 1 d . . . . .
H13A H 0.964209 0.485534 0.607359 0.069 Uiso 1 1 calc R U . . .
H13B H 0.893790 0.460318 0.542999 0.069 Uiso 1 1 calc R U . . .
H13C H 0.956776 0.397088 0.554944 0.069 Uiso 1 1 calc R U . . .
C14 C 1.1592(7) 0.3783(7) 0.6370(5) 0.033(3) Uani 1 1 d . . . . .
H14A H 1.122893 0.419502 0.628940 0.040 Uiso 1 1 calc R U . . .
H14B H 1.165818 0.378874 0.679819 0.040 Uiso 1 1 calc R U . . .
C15 C 1.2581(7) 0.4231(7) 0.6278(5) 0.033(3) Uani 1 1 d . . . . .
H15A H 1.292505 0.379294 0.629982 0.049 Uiso 1 1 calc R U . . .
H15B H 1.292477 0.482662 0.659205 0.049 Uiso 1 1 calc R U . . .
H15C H 1.252799 0.436074 0.588353 0.049 Uiso 1 1 calc R U . . .
C16 C 1.1064(7) 0.2576(7) 0.5155(4) 0.027(2) Uani 1 1 d . . . . .
H16A H 1.174878 0.275168 0.517425 0.033 Uiso 1 1 calc R U . . .
H16B H 1.074065 0.192520 0.488703 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0703(8) 0.3254(7) 0.4875(5) 0.033(3) Uani 1 1 d . . . . .
H17A H 1.001720 0.306097 0.482587 0.050 Uiso 1 1 calc R U . . .
H17B H 1.084960 0.323447 0.448198 0.050 Uiso 1 1 calc R U . . .
H17C H 1.101231 0.390170 0.513782 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9997(8) 0.0750(9) 0.7329(5) 0.039(3) Uani 1 1 d . . . . .
H18A H 0.935971 0.028001 0.727987 0.047 Uiso 1 1 calc R U . . .
H18B H 1.046230 0.046029 0.745848 0.047 Uiso 1 1 calc R U . . .
C19 C 1.0137(8) 0.1582(9) 0.7815(5) 0.043(3) Uani 1 1 d . . . . .
H19A H 1.074010 0.208096 0.784935 0.065 Uiso 1 1 calc R U . . .
H19B H 1.014405 0.140346 0.819439 0.065 Uiso 1 1 calc R U . . .
H19C H 0.961872 0.181855 0.772788 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9796(8) -0.0267(7) 0.6119(5) 0.029(2) Uani 1 1 d . . . . .
H20A H 0.910081 -0.058558 0.603053 0.034 Uiso 1 1 calc R U . . .
H20B H 0.996384 -0.023772 0.573101 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0261(8) -0.0890(7) 0.6391(5) 0.029(2) Uani 1 1 d . . . . .
H21A H 1.094991 -0.060459 0.646113 0.044 Uiso 1 1 calc R U . . .
H21B H 1.003575 -0.152553 0.611368 0.044 Uiso 1 1 calc R U . . .
H21C H 1.009503 -0.093631 0.677330 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3727(6) 0.1585(7) -0.0064(5) 0.022(2) Uani 1 1 d . . . . .
H31 H 0.344360 0.137188 -0.048316 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6626(6) 0.1671(7) 0.1132(4) 0.022(2) Uani 1 1 d . . . . .
H32A H 0.713596 0.215780 0.146392 0.027 Uiso 1 1 calc R U . . .
H32B H 0.681600 0.111174 0.102699 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6514(7) 0.2070(7) 0.0583(4) 0.025(2) Uani 1 1 d . . . . .
H33A H 0.613496 0.154622 0.022125 0.030 Uiso 1 1 calc R U . . .
H33B H 0.714367 0.238013 0.051528 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3091(6) 0.3048(7) 0.1865(4) 0.023(2) Uani 1 1 d . . . . .
H34A H 0.317279 0.287829 0.225171 0.028 Uiso 1 1 calc R U . . .
H34B H 0.282478 0.356017 0.191101 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2405(6) 0.2186(6) 0.1376(4) 0.015(2) Uani 1 1 d . . . . .
H35A H 0.220835 0.238920 0.101664 0.018 Uiso 1 1 calc R U . . .
H35B H 0.183265 0.190645 0.151705 0.018 Uiso 1 1 calc R U . . .
C36 C 0.5751(7) 0.3243(7) -0.0011(4) 0.023(2) Uani 1 1 d . . . . .
H36A H 0.636314 0.341647 -0.012617 0.028 Uiso 1 1 calc R U . . .
H36B H 0.529906 0.267422 -0.032368 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5387(7) 0.4050(7) 0.0007(5) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.480524 0.390240 0.014997 0.045 Uiso 1 1 calc R U . . .
H37B H 0.525295 0.413787 -0.039644 0.045 Uiso 1 1 calc R U . . .
H37C H 0.586535 0.463381 0.028058 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6831(6) 0.4008(7) 0.1202(4) 0.024(2) Uani 1 1 d . . . . .
H38A H 0.653884 0.448934 0.130836 0.029 Uiso 1 1 calc R U . . .
H38B H 0.706074 0.385988 0.157845 0.029 Uiso 1 1 calc R U . . .
C39 C 0.7693(7) 0.4462(8) 0.0970(5) 0.038(3) Uani 1 1 d . . . . .
H39A H 0.800613 0.400468 0.087183 0.058 Uiso 1 1 calc R U . . .
H39B H 0.813691 0.502600 0.127964 0.058 Uiso 1 1 calc R U . . .
H39C H 0.748774 0.464744 0.060861 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4958(7) 0.0042(6) 0.1050(4) 0.023(2) Uani 1 1 d . . . . .
H40A H 0.431844 -0.016969 0.112513 0.028 Uiso 1 1 calc R U . . .
H40B H 0.487704 -0.007317 0.061018 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5482(8) -0.0587(7) 0.1264(5) 0.030(2) Uani 1 1 d . . . . .
H41A H 0.610469 -0.041411 0.117231 0.045 Uiso 1 1 calc R U . . .
H41B H 0.511283 -0.125579 0.105761 0.045 Uiso 1 1 calc R U . . .
H41C H 0.556166 -0.049136 0.169837 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5971(7) 0.1422(7) 0.2178(4) 0.023(2) Uani 1 1 d . . . . .
H42A H 0.642034 0.107938 0.220228 0.028 Uiso 1 1 calc R U . . .
H42B H 0.633567 0.210115 0.238117 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5264(7) 0.1062(7) 0.2519(5) 0.025(2) Uani 1 1 d . . . . .
H43A H 0.485457 0.143950 0.253885 0.037 Uiso 1 1 calc R U . . .
H43B H 0.559302 0.111275 0.292723 0.037 Uiso 1 1 calc R U . . .
H43C H 0.487939 0.039521 0.231735 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2058(7) 0.0427(7) 0.0494(4) 0.025(2) Uani 1 1 d . . . . .
H44A H 0.142357 0.024289 0.057913 0.029 Uiso 1 1 calc R U . . .
H44B H 0.203708 0.074236 0.016551 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2291(7) -0.0474(6) 0.0287(4) 0.025(2) Uani 1 1 d . . . . .
H45A H 0.293324 -0.029307 0.022526 0.038 Uiso 1 1 calc R U . . .
H45B H 0.183809 -0.087891 -0.009002 0.038 Uiso 1 1 calc R U . . .
H45C H 0.225002 -0.082293 0.059504 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2795(6) 0.0640(6) 0.1756(4) 0.017(2) Uani 1 1 d . . . . .
H46A H 0.317085 0.022071 0.172497 0.020 Uiso 1 1 calc R U . . .
H46B H 0.307342 0.111603 0.215156 0.020 Uiso 1 1 calc R U . . .
C47 C 0.1786(7) 0.0039(7) 0.1746(5) 0.023(2) Uani 1 1 d . . . . .
H47A H 0.136679 0.039504 0.167612 0.034 Uiso 1 1 calc R U . . .
H47B H 0.177517 -0.011155 0.213279 0.034 Uiso 1 1 calc R U . . .
H47C H 0.157020 -0.055075 0.142406 0.034 Uiso 1 1 calc R U . . .
C48 C 0.4192(6) 0.4491(6) 0.1375(4) 0.020(2) Uani 1 1 d . . . . .
H48A H 0.419029 0.500923 0.170200 0.024 Uiso 1 1 calc R U . . .
H48B H 0.477301 0.473524 0.123437 0.024 Uiso 1 1 calc R U . . .
C49 C 0.3347(7) 0.4261(7) 0.0863(5) 0.026(2) Uani 1 1 d . . . . .
H49A H 0.334030 0.375194 0.053289 0.040 Uiso 1 1 calc R U . . .
H49B H 0.338728 0.482781 0.072212 0.040 Uiso 1 1 calc R U . . .
H49C H 0.276552 0.405335 0.100059 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5049(7) 0.4150(7) 0.2435(4) 0.026(2) Uani 1 1 d . . . . .
H50A H 0.567679 0.449451 0.237597 0.031 Uiso 1 1 calc R U . . .
H50B H 0.480329 0.463300 0.261888 0.031 Uiso 1 1 calc R U . . .
C51 C 0.5190(7) 0.3583(7) 0.2876(4) 0.029(2) Uani 1 1 d . . . . .
H51A H 0.457230 0.316978 0.289996 0.043 Uiso 1 1 calc R U . . .
H51B H 0.553344 0.401773 0.327333 0.043 Uiso 1 1 calc R U . . .
H51C H 0.555518 0.319472 0.274241 0.043 Uiso 1 1 calc R U . . .
C101 C 0.9205(7) 0.7263(7) 0.7274(5) 0.025(2) Uani 1 1 d . . . . .
C102 C 0.8748(7) 0.6464(7) 0.6766(5) 0.027(2) Uani 1 1 d . . . . .
H102 H 0.898728 0.596109 0.671023 0.032 Uiso 1 1 calc R U . . .
C103 C 0.7967(7) 0.6404(8) 0.6355(5) 0.030(2) Uani 1 1 d . . . . .
H103 H 0.770036 0.586797 0.601502 0.036 Uiso 1 1 calc R U . . .
C104 C 0.7552(7) 0.7084(8) 0.6412(5) 0.032(3) Uani 1 1 d . . . . .
H104 H 0.699967 0.701731 0.612807 0.038 Uiso 1 1 calc R U . . .
C105 C 0.7988(7) 0.7882(8) 0.6912(5) 0.031(3) Uani 1 1 d . . . . .
H105 H 0.773655 0.837690 0.696246 0.037 Uiso 1 1 calc R U . . .
C106 C 0.8769(6) 0.7957(7) 0.7326(4) 0.022(2) Uani 1 1 d . . . . .
H106 H 0.903055 0.849766 0.766348 0.027 Uiso 1 1 calc R U . . .
C107 C 1.0670(7) 0.8437(6) 0.8168(4) 0.020(2) Uani 1 1 d . . . . .
C108 C 1.0352(7) 0.8805(7) 0.8667(5) 0.030(2) Uani 1 1 d . . . . .
H108 H 0.988084 0.837768 0.879644 0.036 Uiso 1 1 calc R U . . .
C109 C 1.0702(7) 0.9761(8) 0.8972(5) 0.031(3) Uani 1 1 d . . . . .
H109 H 1.045255 0.997059 0.929641 0.037 Uiso 1 1 calc R U . . .
C110 C 1.1406(7) 1.0416(8) 0.8815(5) 0.037(3) Uani 1 1 d . . . . .
H110 H 1.163796 1.107067 0.902435 0.044 Uiso 1 1 calc R U . . .
C111 C 1.1762(7) 1.0088(7) 0.8342(5) 0.026(2) Uani 1 1 d . . . . .
H111 H 1.224991 1.052217 0.822813 0.031 Uiso 1 1 calc R U . . .
C112 C 1.1412(7) 0.9126(7) 0.8033(5) 0.026(2) Uani 1 1 d . . . . .
H112 H 1.168190 0.892291 0.771789 0.031 Uiso 1 1 calc R U . . .
C113 C 0.9830(7) 0.6651(7) 0.8213(4) 0.0209(16) Uani 1 1 d . U . . .
C114 C 1.0432(7) 0.6764(8) 0.8751(5) 0.032(3) Uani 1 1 d . . . . .
H114 H 1.103446 0.725933 0.886843 0.038 Uiso 1 1 calc R U . . .
C115 C 1.0190(7) 0.6173(8) 0.9137(5) 0.032(3) Uani 1 1 d . . . . .
H115 H 1.062466 0.628162 0.950554 0.038 Uiso 1 1 calc R U . . .
C116 C 0.9319(8) 0.5433(9) 0.8977(5) 0.038(3) Uani 1 1 d . . . . .
H116 H 0.915601 0.501980 0.922568 0.045 Uiso 1 1 calc R U . . .
C117 C 0.8699(7) 0.5319(8) 0.8444(5) 0.033(3) Uani 1 1 d . . . . .
H117 H 0.810057 0.481829 0.832736 0.039 Uiso 1 1 calc R U . . .
C118 C 0.8924(7) 0.5914(7) 0.8075(5) 0.027(2) Uani 1 1 d . . . . .
H118 H 0.846660 0.583052 0.772243 0.033 Uiso 1 1 calc R U . . .
C119 C 1.0859(6) 0.6983(6) 0.7397(4) 0.021(2) Uani 1 1 d . . . . .
C120 C 1.1354(6) 0.6414(6) 0.7567(4) 0.022(2) Uani 1 1 d . . . . .
H120 H 1.128657 0.620897 0.791887 0.026 Uiso 1 1 calc R U . . .
C121 C 1.1949(7) 0.6139(7) 0.7232(5) 0.030(2) Uani 1 1 d . . . . .
H121 H 1.228682 0.576522 0.736637 0.036 Uiso 1 1 calc R U . . .
C122 C 1.2048(7) 0.6400(7) 0.6716(5) 0.028(2) Uani 1 1 d . . . . .
H122 H 1.244813 0.620451 0.649087 0.034 Uiso 1 1 calc R U . . .
C123 C 1.1560(7) 0.6954(7) 0.6522(5) 0.026(2) Uani 1 1 d . . . . .
H123 H 1.162692 0.714620 0.616643 0.031 Uiso 1 1 calc R U . . .
C124 C 1.0964(8) 0.7225(7) 0.6861(5) 0.030(2) Uani 1 1 d . . . . .
H124 H 1.061856 0.758857 0.672042 0.036 Uiso 1 1 calc R U . . .
C131 C 0.5784(6) -0.1381(7) 0.3002(4) 0.022(2) Uani 1 1 d . . . . .
C132 C 0.6548(7) -0.0731(7) 0.2863(5) 0.025(2) Uani 1 1 d . . . . .
H132 H 0.676021 -0.094885 0.252267 0.030 Uiso 1 1 calc R U . . .
C133 C 0.7005(8) 0.0213(8) 0.3201(5) 0.0338(18) Uani 1 1 d . U . . .
H133 H 0.752022 0.061567 0.308969 0.041 Uiso 1 1 calc R U . . .
C134 C 0.6710(7) 0.0567(7) 0.3700(5) 0.033(3) Uani 1 1 d . . . . .
H134 H 0.700560 0.121276 0.392461 0.040 Uiso 1 1 calc R U . . .
C135 C 0.5978(8) -0.0042(8) 0.3859(5) 0.037(3) Uani 1 1 d . . . . .
H135 H 0.576749 0.018627 0.419778 0.044 Uiso 1 1 calc R U . . .
C136 C 0.5536(7) -0.1007(8) 0.3521(4) 0.028(2) Uani 1 1 d . . . . .
H136 H 0.505257 -0.141603 0.365304 0.033 Uiso 1 1 calc R U . . .
C137 C 0.4826(6) -0.3159(6) 0.3004(4) 0.020(2) Uani 1 1 d . . . . .
C138 C 0.5423(7) -0.3115(7) 0.3541(5) 0.026(2) Uani 1 1 d . . . . .
H138 H 0.602891 -0.262633 0.368091 0.031 Uiso 1 1 calc R U . . .
C139 C 0.5161(8) -0.3755(8) 0.3872(5) 0.032(3) Uani 1 1 d . . . . .
H139 H 0.559782 -0.371476 0.422311 0.038 Uiso 1 1 calc R U . . .
C140 C 0.4268(7) -0.4461(8) 0.3699(5) 0.031(3) Uani 1 1 d . . . . .
H140 H 0.409100 -0.489360 0.393443 0.037 Uiso 1 1 calc R U . . .
C141 C 0.3644(8) -0.4526(7) 0.3187(5) 0.028(2) Uani 1 1 d . . . . .
H141 H 0.302455 -0.499084 0.306780 0.033 Uiso 1 1 calc R U . . .
C142 C 0.3939(7) -0.3892(7) 0.2840(4) 0.022(2) Uani 1 1 d . . . . .
H142 H 0.351415 -0.396392 0.247525 0.026 Uiso 1 1 calc R U . . .
C143 C 0.5869(6) -0.2844(6) 0.2199(4) 0.019(2) Uani 1 1 d . . . . .
C144 C 0.6366(6) -0.3395(6) 0.2388(4) 0.021(2) Uani 1 1 d . . . . .
H144 H 0.628349 -0.358929 0.274209 0.025 Uiso 1 1 calc R U . . .
C145 C 0.6987(7) -0.3677(6) 0.2077(4) 0.024(2) Uani 1 1 d . . . . .
H145 H 0.731645 -0.404637 0.222758 0.028 Uiso 1 1 calc R U . . .
C146 C 0.7124(7) -0.3420(7) 0.1553(4) 0.026(2) Uani 1 1 d . . . . .
H146 H 0.754774 -0.360339 0.134500 0.031 Uiso 1 1 calc R U . . .
C147 C 0.6629(7) -0.2896(7) 0.1347(5) 0.031(2) Uani 1 1 d . . . . .
H147 H 0.669529 -0.273439 0.098149 0.037 Uiso 1 1 calc R U . . .
C148 C 0.6028(7) -0.2592(7) 0.1660(5) 0.027(2) Uani 1 1 d . . . . .
H148 H 0.571747 -0.220773 0.151043 0.033 Uiso 1 1 calc R U . . .
C149 C 0.4259(6) -0.2438(7) 0.2114(4) 0.022(2) Uani 1 1 d . . . . .
C150 C 0.3788(7) -0.3136(7) 0.1584(5) 0.026(2) Uani 1 1 d . . . . .
H150 H 0.405173 -0.360594 0.146246 0.031 Uiso 1 1 calc R U . . .
C151 C 0.2953(6) -0.3191(7) 0.1219(4) 0.025(2) Uani 1 1 d . . . . .
H151 H 0.264352 -0.370678 0.086927 0.030 Uiso 1 1 calc R U . . .
C152 C 0.2566(7) -0.2489(8) 0.1363(5) 0.034(3) Uani 1 1 d . . . . .
H152 H 0.200750 -0.250264 0.110996 0.040 Uiso 1 1 calc R U . . .
C153 C 0.3021(7) -0.1780(7) 0.1884(5) 0.028(2) Uani 1 1 d . . . . .
H153 H 0.276469 -0.130234 0.199967 0.034 Uiso 1 1 calc R U . . .
C154 C 0.3847(7) -0.1749(7) 0.2244(5) 0.024(2) Uani 1 1 d . . . . .
H154 H 0.414984 -0.123649 0.259549 0.028 Uiso 1 1 calc R U . . .
C161 C -0.0229(10) -0.3210(10) 0.0719(7) 0.059(4) Uani 1 1 d . . . . .
H16C H -0.013620 -0.323194 0.114295 0.070 Uiso 1 1 calc R U . . .
H16D H -0.015701 -0.377863 0.047637 0.070 Uiso 1 1 calc R U . . .
C162 C -0.1211(9) -0.3174(11) 0.0485(7) 0.063(4) Uani 1 1 d . . . . .
H16E H -0.168013 -0.381886 0.028302 0.075 Uiso 1 1 calc R U . . .
H16F H -0.143582 -0.286949 0.081463 0.075 Uiso 1 1 calc R U . . .
C163 C -0.1036(8) -0.2583(8) 0.0045(5) 0.041(3) Uani 1 1 d . . . . .
H16G H -0.112037 -0.298395 -0.036157 0.050 Uiso 1 1 calc R U . . .
H16H H -0.146424 -0.221728 0.002431 0.050 Uiso 1 1 calc R U . . .
C164 C -0.0046(8) -0.1950(8) 0.0301(6) 0.045(3) Uani 1 1 d . . . . .
H16I H 0.027238 -0.183194 -0.002622 0.054 Uiso 1 1 calc R U . . .
H16J H -0.001899 -0.133293 0.054445 0.054 Uiso 1 1 calc R U . . .
O1 O 0.8603(4) 0.1900(5) 0.5164(3) 0.0247(16) Uani 1 1 d . . . . .
O2 O 0.9142(4) 0.0739(5) 0.5202(3) 0.0247(16) Uani 1 1 d . . . . .
O3 O 0.3613(4) 0.2289(5) 0.0248(3) 0.0225(15) Uani 1 1 d . . . . .
O4 O 0.4210(4) 0.1152(4) 0.0168(3) 0.0213(15) Uani 1 1 d . . . . .
O5 O 0.0420(6) -0.2385(7) 0.0665(5) 0.065(3) Uani 1 1 d . . . . .
P1 P 0.76494(18) 0.0881(2) 0.60620(12) 0.0241(6) Uani 1 1 d . . . . .
P2 P 0.88007(19) 0.31099(19) 0.64887(12) 0.0246(6) Uani 1 1 d . . . . .
P3 P 1.08875(17) 0.25643(18) 0.59138(12) 0.0222(6) Uani 1 1 d . . . . .
P4 P 1.01022(17) 0.09374(18) 0.65701(12) 0.0226(6) Uani 1 1 d . . . . .
P5 P 0.59161(17) 0.29456(17) 0.07140(11) 0.0188(5) Uani 1 1 d . . . . .
P6 P 0.55151(16) 0.13164(17) 0.13915(11) 0.0179(5) Uani 1 1 d . . . . .
P7 P 0.29292(16) 0.12700(16) 0.11681(11) 0.0156(5) Uani 1 1 d . . . . .
P8 P 0.42524(17) 0.34830(17) 0.16903(11) 0.0172(5) Uani 1 1 d . . . . .
Mo1 Mo 0.92906(6) 0.18035(6) 0.60685(4) 0.0180(2) Uani 1 1 d . . . . .
Mo2 Mo 0.45305(5) 0.21741(6) 0.10761(4) 0.0151(2) Uani 1 1 d . . . . .
B1 B 1.0148(8) 0.7351(8) 0.7777(5) 0.023(3) Uani 1 1 d . . . . .
B2 B 0.5193(7) -0.2457(8) 0.2577(5) 0.020(2) Uani 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 '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
O2 C1 O1 122.1(9) . . ?
O2 C1 Mo1 61.2(5) . . ?
O1 C1 Mo1 60.9(5) . . ?
O2 C1 H1 118.9 . . ?
O1 C1 H1 118.9 . . ?
Mo1 C1 H1 178.8 . . ?
C3 C2 P1 110.1(7) . . ?
C3 C2 H2A 109.6 . . ?
P1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
P1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 P2 108.2(8) . . ?
C2 C3 H3A 110.1 . . ?
P2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
P2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 P4 109.7(7) . . ?
C5 C4 H4A 109.7 . . ?
P4 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
P4 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 P3 112.4(7) . . ?
C4 C5 H5A 109.1 . . ?
P3 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
P3 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 P1 114.3(8) . . ?
C7 C6 H6A 108.7 . . ?
P1 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
P1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 117.8(7) . . ?
C9 C8 H8A 107.9 . . ?
P1 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
P1 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P2 115.5(8) . . ?
C11 C10 H10A 108.4 . . ?
P2 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
P2 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 116.2(8) . . ?
C13 C12 H12A 108.2 . . ?
P2 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
P2 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P3 117.3(8) . . ?
C15 C14 H14A 108.0 . . ?
P3 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
P3 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P3 115.0(7) . . ?
C17 C16 H16A 108.5 . . ?
P3 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
P3 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P4 117.8(8) . . ?
C19 C18 H18A 107.9 . . ?
P4 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
P4 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P4 116.5(7) . . ?
C21 C20 H20A 108.2 . . ?
P4 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
P4 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
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 . . ?
O3 C31 O4 121.5(9) . . ?
O3 C31 Mo2 61.2(5) . . ?
O4 C31 Mo2 60.3(5) . . ?
O3 C31 H31 119.2 . . ?
O4 C31 H31 119.2 . . ?
Mo2 C31 H31 178.9 . . ?
C33 C32 P6 112.3(6) . . ?
C33 C32 H32A 109.2 . . ?
P6 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
P6 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 P5 109.7(6) . . ?
C32 C33 H33A 109.7 . . ?
P5 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
P5 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 P8 111.5(6) . . ?
C35 C34 H34A 109.3 . . ?
P8 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
P8 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 P7 112.3(6) . . ?
C34 C35 H35A 109.1 . . ?
P7 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
P7 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 P5 112.7(7) . . ?
C37 C36 H36A 109.0 . . ?
P5 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
P5 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 P5 117.9(8) . . ?
C39 C38 H38A 107.8 . . ?
P5 C38 H38A 107.8 . . ?
C39 C38 H38B 107.8 . . ?
P5 C38 H38B 107.8 . . ?
H38A C38 H38B 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P6 116.6(7) . . ?
C41 C40 H40A 108.1 . . ?
P6 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
P6 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P6 116.8(7) . . ?
C43 C42 H42A 108.1 . . ?
P6 C42 H42A 108.1 . . ?
C43 C42 H42B 108.1 . . ?
P6 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 P7 112.3(7) . . ?
C45 C44 H44A 109.1 . . ?
P7 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
P7 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 P7 116.5(6) . . ?
C47 C46 H46A 108.2 . . ?
P7 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
P7 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 P8 115.6(7) . . ?
C49 C48 H48A 108.4 . . ?
P8 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
P8 C48 H48B 108.4 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 P8 116.9(7) . . ?
C51 C50 H50A 108.1 . . ?
P8 C50 H50A 108.1 . . ?
C51 C50 H50B 108.1 . . ?
P8 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C102 C101 C106 114.6(9) . . ?
C102 C101 B1 122.3(9) . . ?
C106 C101 B1 123.0(9) . . ?
C103 C102 C101 121.4(10) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 123.2(10) . . ?
C102 C103 H103 118.4 . . ?
C104 C103 H103 118.4 . . ?
C103 C104 C105 116.6(9) . . ?
C103 C104 H104 121.7 . . ?
C105 C104 H104 121.7 . . ?
C106 C105 C104 121.1(10) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C105 C106 C101 123.0(10) . . ?
C105 C106 H106 118.5 . . ?
C101 C106 H106 118.5 . . ?
C112 C107 C108 114.0(9) . . ?
C112 C107 B1 125.3(9) . . ?
C108 C107 B1 120.6(9) . . ?
C109 C108 C107 122.7(10) . . ?
C109 C108 H108 118.7 . . ?
C107 C108 H108 118.6 . . ?
C110 C109 C108 121.5(11) . . ?
C110 C109 H109 119.2 . . ?
C108 C109 H109 119.2 . . ?
C109 C110 C111 118.0(10) . . ?
C109 C110 H110 121.0 . . ?
C111 C110 H110 121.0 . . ?
C110 C111 C112 120.7(10) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C107 123.0(9) . . ?
C111 C112 H112 118.5 . . ?
C107 C112 H112 118.5 . . ?
C114 C113 C118 115.7(9) . . ?
C114 C113 B1 120.9(9) . . ?
C118 C113 B1 123.4(8) . . ?
C113 C114 C115 122.7(10) . . ?
C113 C114 H114 118.6 . . ?
C115 C114 H114 118.6 . . ?
C116 C115 C114 120.3(10) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C117 C116 C115 117.8(10) . . ?
C117 C116 H116 121.1 . . ?
C115 C116 H116 121.1 . . ?
C116 C117 C118 121.9(10) . . ?
C116 C117 H117 119.0 . . ?
C118 C117 H117 119.0 . . ?
C117 C118 C113 121.5(9) . . ?
C117 C118 H118 119.3 . . ?
C113 C118 H118 119.3 . . ?
C120 C119 C124 115.9(9) . . ?
C120 C119 B1 124.5(9) . . ?
C124 C119 B1 119.6(8) . . ?
C119 C120 C121 121.8(10) . . ?
C119 C120 H120 119.1 . . ?
C121 C120 H120 119.1 . . ?
C122 C121 C120 121.0(10) . . ?
C122 C121 H121 119.5 . . ?
C120 C121 H121 119.5 . . ?
C121 C122 C123 119.5(9) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 H122 120.3 . . ?
C122 C123 C124 119.1(9) . . ?
C122 C123 H123 120.5 . . ?
C124 C123 H123 120.5 . . ?
C119 C124 C123 122.8(9) . . ?
C119 C124 H124 118.6 . . ?
C123 C124 H124 118.6 . . ?
C136 C131 C132 114.3(9) . . ?
C136 C131 B2 122.2(9) . . ?
C132 C131 B2 123.4(9) . . ?
C133 C132 C131 123.5(10) . . ?
C133 C132 H132 118.3 . . ?
C131 C132 H132 118.3 . . ?
C134 C133 C132 120.3(10) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C135 C134 C133 118.5(10) . . ?
C135 C134 H134 120.8 . . ?
C133 C134 H134 120.8 . . ?
C134 C135 C136 120.7(11) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C131 C136 C135 122.7(10) . . ?
C131 C136 H136 118.7 . . ?
C135 C136 H136 118.7 . . ?
C142 C137 C138 114.7(9) . . ?
C142 C137 B2 123.5(8) . . ?
C138 C137 B2 121.6(8) . . ?
C139 C138 C137 122.4(10) . . ?
C139 C138 H138 118.8 . . ?
C137 C138 H138 118.8 . . ?
C138 C139 C140 121.0(10) . . ?
C138 C139 H139 119.5 . . ?
C140 C139 H139 119.5 . . ?
C141 C140 C139 119.3(9) . . ?
C141 C140 H140 120.3 . . ?
C139 C140 H140 120.3 . . ?
C140 C141 C142 118.8(10) . . ?
C140 C141 H141 120.6 . . ?
C142 C141 H141 120.6 . . ?
C137 C142 C141 123.6(9) . . ?
C137 C142 H142 118.2 . . ?
C141 C142 H142 118.2 . . ?
C144 C143 C148 115.0(9) . . ?
C144 C143 B2 123.3(8) . . ?
C148 C143 B2 121.6(8) . . ?
C143 C144 C145 122.7(9) . . ?
C143 C144 H144 118.6 . . ?
C145 C144 H144 118.6 . . ?
C146 C145 C144 120.8(9) . . ?
C146 C145 H145 119.6 . . ?
C144 C145 H145 119.6 . . ?
C147 C146 C145 117.9(9) . . ?
C147 C146 H146 121.0 . . ?
C145 C146 H146 121.0 . . ?
C146 C147 C148 121.7(10) . . ?
C146 C147 H147 119.2 . . ?
C148 C147 H147 119.2 . . ?
C147 C148 C143 121.8(9) . . ?
C147 C148 H148 119.1 . . ?
C143 C148 H148 119.1 . . ?
C150 C149 C154 114.3(9) . . ?
C150 C149 B2 122.5(8) . . ?
C154 C149 B2 123.1(9) . . ?
C149 C150 C151 123.7(9) . . ?
C149 C150 H150 118.1 . . ?
C151 C150 H150 118.1 . . ?
C150 C151 C152 120.1(10) . . ?
C150 C151 H151 119.9 . . ?
C152 C151 H151 119.9 . . ?
C153 C152 C151 117.6(9) . . ?
C153 C152 H152 121.2 . . ?
C151 C152 H152 121.2 . . ?
C152 C153 C154 121.1(10) . . ?
C152 C153 H153 119.5 . . ?
C154 C153 H153 119.5 . . ?
C153 C154 C149 123.1(10) . . ?
C153 C154 H154 118.5 . . ?
C149 C154 H154 118.4 . . ?
O5 C161 C162 105.8(10) . . ?
O5 C161 H16C 110.6 . . ?
C162 C161 H16C 110.6 . . ?
O5 C161 H16D 110.6 . . ?
C162 C161 H16D 110.6 . . ?
H16C C161 H16D 108.7 . . ?
C163 C162 C161 102.8(10) . . ?
C163 C162 H16E 111.2 . . ?
C161 C162 H16E 111.2 . . ?
C163 C162 H16F 111.2 . . ?
C161 C162 H16F 111.2 . . ?
H16E C162 H16F 109.1 . . ?
C164 C163 C162 102.7(10) . . ?
C164 C163 H16G 111.2 . . ?
C162 C163 H16G 111.2 . . ?
C164 C163 H16H 111.2 . . ?
C162 C163 H16H 111.2 . . ?
H16G C163 H16H 109.1 . . ?
O5 C164 C163 108.9(9) . . ?
O5 C164 H16I 109.9 . . ?
C163 C164 H16I 109.9 . . ?
O5 C164 H16J 109.9 . . ?
C163 C164 H16J 109.9 . . ?
H16I C164 H16J 108.3 . . ?
C1 O1 Mo1 89.9(6) . . ?
C1 O2 Mo1 89.9(6) . . ?
C31 O3 Mo2 89.8(5) . . ?
C31 O4 Mo2 90.5(6) . . ?
C161 O5 C164 110.1(9) . . ?
C8 P1 C6 102.8(5) . . ?
C8 P1 C2 103.3(5) . . ?
C6 P1 C2 102.2(5) . . ?
C8 P1 Mo1 118.1(3) . . ?
C6 P1 Mo1 120.1(4) . . ?
C2 P1 Mo1 108.1(4) . . ?
C12 P2 C10 101.9(5) . . ?
C12 P2 C3 102.1(5) . . ?
C10 P2 C3 103.0(5) . . ?
C12 P2 Mo1 113.7(4) . . ?
C10 P2 Mo1 124.5(4) . . ?
C3 P2 Mo1 109.1(4) . . ?
C5 P3 C14 104.1(5) . . ?
C5 P3 C16 100.6(5) . . ?
C14 P3 C16 103.8(5) . . ?
C5 P3 Mo1 106.6(4) . . ?
C14 P3 Mo1 118.1(4) . . ?
C16 P3 Mo1 121.1(3) . . ?
C20 P4 C4 106.1(5) . . ?
C20 P4 C18 101.8(5) . . ?
C4 P4 C18 102.4(5) . . ?
C20 P4 Mo1 111.7(3) . . ?
C4 P4 Mo1 109.6(4) . . ?
C18 P4 Mo1 123.6(4) . . ?
C38 P5 C36 102.8(4) . . ?
C38 P5 C33 104.5(5) . . ?
C36 P5 C33 102.6(4) . . ?
C38 P5 Mo2 119.0(3) . . ?
C36 P5 Mo2 120.1(3) . . ?
C33 P5 Mo2 105.7(3) . . ?
C42 P6 C40 104.4(4) . . ?
C42 P6 C32 101.5(4) . . ?
C40 P6 C32 104.8(5) . . ?
C42 P6 Mo2 122.2(3) . . ?
C40 P6 Mo2 112.1(3) . . ?
C32 P6 Mo2 110.2(3) . . ?
C44 P7 C46 104.3(4) . . ?
C44 P7 C35 103.5(4) . . ?
C46 P7 C35 103.1(4) . . ?
C44 P7 Mo2 118.8(3) . . ?
C46 P7 Mo2 120.3(3) . . ?
C35 P7 Mo2 104.5(3) . . ?
C50 P8 C34 102.7(5) . . ?
C50 P8 C48 99.8(4) . . ?
C34 P8 C48 103.0(4) . . ?
C50 P8 Mo2 120.4(3) . . ?
C34 P8 Mo2 109.7(3) . . ?
C48 P8 Mo2 118.8(3) . . ?
O1 Mo1 O2 58.1(2) . . ?
O1 Mo1 P4 144.36(19) . . ?
O2 Mo1 P4 86.34(17) . . ?
O1 Mo1 P2 85.56(19) . . ?
O2 Mo1 P2 143.18(17) . . ?
P4 Mo1 P2 130.04(10) . . ?
O1 Mo1 P1 83.34(17) . . ?
O2 Mo1 P1 88.75(18) . . ?
P4 Mo1 P1 98.99(9) . . ?
P2 Mo1 P1 80.85(9) . . ?
O1 Mo1 P3 90.75(17) . . ?
O2 Mo1 P3 82.32(18) . . ?
P4 Mo1 P3 81.85(9) . . ?
P2 Mo1 P3 105.57(9) . . ?
P1 Mo1 P3 170.97(10) . . ?
O1 Mo1 C1 29.2(3) . . ?
O2 Mo1 C1 28.9(3) . . ?
P4 Mo1 C1 115.2(3) . . ?
P2 Mo1 C1 114.5(3) . . ?
P1 Mo1 C1 85.1(2) . . ?
P3 Mo1 C1 86.4(2) . . ?
O4 Mo2 O3 58.2(2) . . ?
O4 Mo2 P6 84.16(17) . . ?
O3 Mo2 P6 142.19(17) . . ?
O4 Mo2 P8 148.13(17) . . ?
O3 Mo2 P8 90.06(17) . . ?
P6 Mo2 P8 127.68(9) . . ?
O4 Mo2 P5 79.30(17) . . ?
O3 Mo2 P5 87.49(17) . . ?
P6 Mo2 P5 81.46(8) . . ?
P8 Mo2 P5 104.29(9) . . ?
O4 Mo2 P7 88.43(17) . . ?
O3 Mo2 P7 79.46(17) . . ?
P6 Mo2 P7 105.09(8) . . ?
P8 Mo2 P7 82.17(8) . . ?
P5 Mo2 P7 165.52(9) . . ?
O4 Mo2 C31 29.2(3) . . ?
O3 Mo2 C31 29.0(3) . . ?
P6 Mo2 C31 113.3(2) . . ?
P8 Mo2 C31 119.0(2) . . ?
P5 Mo2 C31 82.2(2) . . ?
P7 Mo2 C31 83.4(2) . . ?
C107 B1 C113 110.7(8) . . ?
C107 B1 C101 109.4(8) . . ?
C113 B1 C101 110.0(8) . . ?
C107 B1 C119 110.9(8) . . ?
C113 B1 C119 108.7(8) . . ?
C101 B1 C119 107.1(8) . . ?
C131 B2 C143 110.2(7) . . ?
C131 B2 C137 109.0(8) . . ?
C143 B2 C137 109.6(7) . . ?
C131 B2 C149 108.3(7) . . ?
C143 B2 C149 110.7(8) . . ?
C137 B2 C149 109.0(7) . . ?
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
C1 O2 1.251(12) . ?
C1 O1 1.261(12) . ?
C1 Mo1 2.587(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.554(16) . ?
C2 P1 1.852(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 P2 1.848(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.554(15) . ?
C4 P4 1.828(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 P3 1.835(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(17) . ?
C6 P1 1.835(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.525(14) . ?
C8 P1 1.833(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.508(16) . ?
C10 P2 1.838(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.517(16) . ?
C12 P2 1.830(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.528(14) . ?
C14 P3 1.839(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(14) . ?
C16 P3 1.845(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.467(16) . ?
C18 P4 1.881(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.534(13) . ?
C20 P4 1.812(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 O3 1.257(11) . ?
C31 O4 1.268(11) . ?
C31 Mo2 2.595(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.539(13) . ?
C32 P6 1.860(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 P5 1.855(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.518(13) . ?
C34 P8 1.842(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 P7 1.851(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.508(13) . ?
C36 P5 1.845(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.532(14) . ?
C38 P5 1.801(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.542(13) . ?
C40 P6 1.822(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.487(13) . ?
C42 P6 1.816(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.543(13) . ?
C44 P7 1.835(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.528(12) . ?
C46 P7 1.840(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.508(13) . ?
C48 P8 1.867(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.510(13) . ?
C50 P8 1.842(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C101 C102 1.422(14) . ?
C101 C106 1.422(13) . ?
C101 B1 1.658(15) . ?
C102 C103 1.373(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.408(15) . ?
C104 H104 0.9500 . ?
C105 C106 1.370(13) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.419(13) . ?
C107 C108 1.421(14) . ?
C107 B1 1.608(15) . ?
C108 C109 1.387(14) . ?
C108 H108 0.9500 . ?
C109 C110 1.385(15) . ?
C109 H109 0.9500 . ?
C110 C111 1.388(15) . ?
C110 H110 0.9500 . ?
C111 C112 1.397(14) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.379(14) . ?
C113 C118 1.429(14) . ?
C113 B1 1.649(14) . ?
C114 C115 1.417(15) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(16) . ?
C115 H115 0.9500 . ?
C116 C117 1.383(15) . ?
C116 H116 0.9500 . ?
C117 C118 1.387(15) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.397(13) . ?
C119 C124 1.398(14) . ?
C119 B1 1.675(15) . ?
C120 C121 1.403(14) . ?
C120 H120 0.9500 . ?
C121 C122 1.365(14) . ?
C121 H121 0.9500 . ?
C122 C123 1.390(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.408(14) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C131 C136 1.401(14) . ?
C131 C132 1.415(13) . ?
C131 B2 1.631(14) . ?
C132 C133 1.396(14) . ?
C132 H132 0.9500 . ?
C133 C134 1.393(15) . ?
C133 H133 0.9500 . ?
C134 C135 1.377(16) . ?
C134 H134 0.9500 . ?
C135 C136 1.420(15) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C142 1.403(13) . ?
C137 C138 1.407(13) . ?
C137 B2 1.649(14) . ?
C138 C139 1.374(14) . ?
C138 H138 0.9500 . ?
C139 C140 1.391(15) . ?
C139 H139 0.9500 . ?
C140 C141 1.372(14) . ?
C140 H140 0.9500 . ?
C141 C142 1.405(13) . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 C144 1.392(13) . ?
C143 C148 1.429(13) . ?
C143 B2 1.640(14) . ?
C144 C145 1.408(13) . ?
C144 H144 0.9500 . ?
C145 C146 1.391(14) . ?
C145 H145 0.9500 . ?
C146 C147 1.370(14) . ?
C146 H146 0.9500 . ?
C147 C148 1.400(14) . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 C150 1.381(14) . ?
C149 C154 1.402(13) . ?
C149 B2 1.661(13) . ?
C150 C151 1.387(13) . ?
C150 H150 0.9500 . ?
C151 C152 1.397(14) . ?
C151 H151 0.9500 . ?
C152 C153 1.371(15) . ?
C152 H152 0.9500 . ?
C153 C154 1.383(13) . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C161 O5 1.392(15) . ?
C161 C162 1.537(18) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 C163 1.508(16) . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C163 C164 1.470(15) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C164 O5 1.418(14) . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
O1 Mo1 2.262(6) . ?
O2 Mo1 2.268(6) . ?
O3 Mo2 2.275(6) . ?
O4 Mo2 2.254(6) . ?
P1 Mo1 2.470(3) . ?
P2 Mo1 2.442(3) . ?
P3 Mo1 2.484(3) . ?
P4 Mo1 2.425(3) . ?
P5 Mo2 2.463(3) . ?
P6 Mo2 2.414(2) . ?
P7 Mo2 2.485(2) . ?
P8 Mo2 2.425(3) . ?
