#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:20:16 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573265.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_1573265
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         'C20 H53 Mo P4, C24 H20 B'
_chemical_formula_sum            'C44 H66 B0 Mo N P4'
_chemical_formula_weight         828.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 95.774(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9330(3)
_cell_length_b                   16.7804(4)
_cell_length_c                   19.2576(5)
_cell_measurement_reflns_used    10414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2240
_cell_measurement_theta_min      3.4850
_cell_volume                     4479.61(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30591
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        65.086
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1736P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5143
_reflns_number_total             7622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04345f3.cif
_cod_data_source_block           NDN220622
_cod_depositor_comments
'Adding full bibliography for 1573265--1573268.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573265
_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.
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C3 C 0.4486(5) 0.6330(5) 0.6145(4) 0.0440(17) Uani 1 1 d . . . . .
H3A H 0.430665 0.579077 0.596723 0.053 Uiso 1 1 calc R U . . .
H3B H 0.509415 0.648667 0.595640 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4633(5) 0.6317(5) 0.6935(4) 0.0464(17) Uani 1 1 d . . . . .
H4A H 0.491376 0.682959 0.710988 0.056 Uiso 1 1 calc R U . . .
H4B H 0.508813 0.588522 0.709359 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3671(5) 0.6435(5) 0.8204(4) 0.0510(18) Uani 1 1 d . . . . .
H6A H 0.423132 0.613328 0.842447 0.061 Uiso 1 1 calc R U . . .
H6B H 0.383606 0.700876 0.823351 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2804(6) 0.6284(5) 0.8614(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.225686 0.660742 0.841876 0.087 Uiso 1 1 calc R U . . .
H7B H 0.297107 0.642796 0.910464 0.087 Uiso 1 1 calc R U . . .
H7C H 0.262861 0.571823 0.858237 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3382(5) 0.5065(4) 0.7316(4) 0.0482(18) Uani 1 1 d . . . . .
H8A H 0.273135 0.491964 0.743882 0.058 Uiso 1 1 calc R U . . .
H8B H 0.344300 0.485606 0.684142 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4135(6) 0.4646(5) 0.7830(4) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.478195 0.483483 0.775262 0.089 Uiso 1 1 calc R U . . .
H9B H 0.409750 0.406916 0.775482 0.089 Uiso 1 1 calc R U . . .
H9C H 0.400693 0.476856 0.830940 0.089 Uiso 1 1 calc R U . . .
C10 C 0.4197(6) 0.7988(4) 0.5878(5) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.372203 0.842561 0.580047 0.068 Uiso 1 1 calc R U . . .
H10B H 0.452459 0.805408 0.635501 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4948(6) 0.8095(5) 0.5365(5) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.462475 0.812993 0.488929 0.095 Uiso 1 1 calc R U . . .
H11B H 0.538888 0.763883 0.539758 0.095 Uiso 1 1 calc R U . . .
H11C H 0.531277 0.858559 0.547571 0.095 Uiso 1 1 calc R U . . .
C12 C 0.3288(6) 0.6871(5) 0.4917(4) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.289411 0.731925 0.471108 0.063 Uiso 1 1 calc R U . . .
H12B H 0.391063 0.688106 0.470990 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2778(6) 0.6103(5) 0.4706(5) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.272752 0.604789 0.419714 0.094 Uiso 1 1 calc R U . . .
H13B H 0.213047 0.610772 0.486302 0.094 Uiso 1 1 calc R U . . .
H13C H 0.314484 0.565272 0.492161 0.094 Uiso 1 1 calc R U . . .
C15 C -0.0225(5) 0.7462(5) 0.6138(5) 0.064(2) Uani 1 1 d . . . . .
H15A H -0.019137 0.753506 0.563067 0.076 Uiso 1 1 calc R U . . .
H15B H -0.090982 0.739534 0.622072 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0201(6) 0.8191(5) 0.6536(6) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.008787 0.815084 0.703398 0.078 Uiso 1 1 calc R U . . .
H16B H -0.011782 0.868168 0.634207 0.078 Uiso 1 1 calc R U . . .
C18A C 0.1869(14) 0.8928(12) 0.7228(13) 0.066(3) Uani 0.53 1 d . . P A 1
H18A H 0.147040 0.941714 0.717931 0.080 Uiso 0.53 1 calc R U P A 1
H18B H 0.172612 0.865754 0.766292 0.080 Uiso 0.53 1 calc R U P A 1
C19A C 0.2951(12) 0.9172(9) 0.7301(10) 0.066(3) Uani 0.53 1 d . . P A 1
H19A H 0.335338 0.869222 0.732172 0.100 Uiso 0.53 1 calc R U P A 1
H19B H 0.309644 0.948237 0.773001 0.100 Uiso 0.53 1 calc R U P A 1
H19C H 0.308386 0.949540 0.689821 0.100 Uiso 0.53 1 calc R U P A 1
C20A C 0.159(2) 0.8794(15) 0.5743(13) 0.063(3) Uani 0.53 1 d . . P A 1
H20A H 0.227879 0.890397 0.571265 0.076 Uiso 0.53 1 calc R U P A 1
H20B H 0.135446 0.846941 0.533115 0.076 Uiso 0.53 1 calc R U P A 1
C21A C 0.1062(13) 0.9570(10) 0.5690(11) 0.063(3) Uani 0.53 1 d . . P A 1
H21A H 0.037125 0.947574 0.571047 0.095 Uiso 0.53 1 calc R U P A 1
H21B H 0.116281 0.982745 0.524655 0.095 Uiso 0.53 1 calc R U P A 1
H21C H 0.130749 0.991540 0.607798 0.095 Uiso 0.53 1 calc R U P A 1
C18B C 0.2000(17) 0.9125(12) 0.6876(13) 0.066(3) Uani 0.47 1 d . . P A 2
H18C H 0.266806 0.921216 0.676094 0.080 Uiso 0.47 1 calc R U P A 2
H18D H 0.160703 0.959931 0.673022 0.080 Uiso 0.47 1 calc R U P A 2
C19B C 0.1982(16) 0.8972(12) 0.7643(12) 0.066(3) Uani 0.47 1 d . . P A 2
H19D H 0.131433 0.889698 0.774801 0.100 Uiso 0.47 1 calc R U P A 2
H19E H 0.226530 0.942740 0.790870 0.100 Uiso 0.47 1 calc R U P A 2
H19F H 0.235643 0.849058 0.777421 0.100 Uiso 0.47 1 calc R U P A 2
C20B C 0.158(2) 0.8673(18) 0.5490(15) 0.063(3) Uani 0.47 1 d . . P A 2
H20C H 0.225393 0.882777 0.544973 0.076 Uiso 0.47 1 calc R U P A 2
H20D H 0.141588 0.823587 0.515302 0.076 Uiso 0.47 1 calc R U P A 2
C21B C 0.0927(15) 0.9393(11) 0.5266(12) 0.063(3) Uani 0.47 1 d . . P A 2
H21D H 0.026525 0.928297 0.536933 0.095 Uiso 0.47 1 calc R U P A 2
H21E H 0.093509 0.948421 0.476437 0.095 Uiso 0.47 1 calc R U P A 2
H21F H 0.116897 0.986770 0.552340 0.095 Uiso 0.47 1 calc R U P A 2
C22 C -0.0145(6) 0.6309(7) 0.7205(5) 0.068(3) Uani 1 1 d . . . . .
H22A H -0.004871 0.674031 0.755560 0.082 Uiso 1 1 calc R U . . .
H22B H -0.084589 0.626613 0.706309 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0208(7) 0.5524(6) 0.7546(5) 0.073(3) Uani 1 1 d . . . . .
H23A H 0.013150 0.509476 0.719961 0.109 Uiso 1 1 calc R U . . .
H23B H -0.017241 0.540127 0.793339 0.109 Uiso 1 1 calc R U . . .
H23C H 0.088964 0.557423 0.772191 0.109 Uiso 1 1 calc R U . . .
C24 C 0.0116(5) 0.5814(5) 0.5790(4) 0.0520(19) Uani 1 1 d . . . . .
H24A H 0.031624 0.599388 0.533707 0.062 Uiso 1 1 calc R U . . .
H24B H 0.048651 0.532498 0.592464 0.062 Uiso 1 1 calc R U . . .
C25 C -0.0953(5) 0.5593(5) 0.5681(4) 0.058(2) Uani 1 1 d . . . . .
H25A H -0.105630 0.520119 0.530352 0.087 Uiso 1 1 calc R U . . .
H25B H -0.133572 0.607131 0.555754 0.087 Uiso 1 1 calc R U . . .
H25C H -0.115191 0.536406 0.611247 0.087 Uiso 1 1 calc R U . . .
C26 C 0.6666(6) 0.7940(5) 0.8880(4) 0.0514(19) Uani 1 1 d . . . . .
C27 C 0.6878(7) 0.8444(5) 0.9463(5) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.748784 0.839244 0.972866 0.076 Uiso 1 1 calc R U . . .
C28 C 0.6237(7) 0.9010(5) 0.9665(5) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.640711 0.932758 1.006638 0.080 Uiso 1 1 calc R U . . .
C29 C 0.5357(7) 0.9113(5) 0.9285(5) 0.068(3) Uani 1 1 d . . . . .
H29 H 0.492030 0.950843 0.941377 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5122(6) 0.8629(5) 0.8714(5) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.451421 0.868855 0.844696 0.076 Uiso 1 1 calc R U . . .
C31 C 0.5766(6) 0.8059(5) 0.8527(5) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.557749 0.773131 0.813421 0.069 Uiso 1 1 calc R U . . .
C33 C 0.7270(5) 0.7062(4) 0.7860(4) 0.0438(17) Uani 1 1 d . . . . .
C34 C 0.7226(5) 0.7728(5) 0.7400(4) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.726221 0.824865 0.759363 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7134(5) 0.7645(6) 0.6679(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.709456 0.810640 0.639238 0.076 Uiso 1 1 calc R U . . .
C36 C 0.7097(5) 0.6901(6) 0.6376(5) 0.059(2) Uani 1 1 d . . . . .
H36 H 0.702599 0.684648 0.588251 0.070 Uiso 1 1 calc R U . . .
C37 C 0.7166(5) 0.6234(6) 0.6800(4) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.714904 0.571685 0.659795 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7260(5) 0.6319(5) 0.7526(4) 0.0537(19) Uani 1 1 d . . . . .
H38 H 0.731896 0.585192 0.780624 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7095(5) 0.6462(5) 0.9162(4) 0.0465(17) Uani 1 1 d . . . . .
C40 C 0.6335(5) 0.5951(5) 0.8936(4) 0.0478(18) Uani 1 1 d . . . . .
H40 H 0.600480 0.603452 0.848564 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6039(5) 0.5329(5) 0.9335(4) 0.0510(18) Uani 1 1 d . . . . .
H41 H 0.552115 0.499477 0.915636 0.061 Uiso 1 1 calc R U . . .
C42 C 0.6496(5) 0.5194(5) 0.9994(4) 0.0507(19) Uani 1 1 d . . . . .
H42 H 0.630468 0.476124 1.026629 0.061 Uiso 1 1 calc R U . . .
C43 C 0.7236(5) 0.5696(5) 1.0256(4) 0.0516(19) Uani 1 1 d . . . . .
H43 H 0.754446 0.561738 1.071364 0.062 Uiso 1 1 calc R U . . .
C44 C 0.7526(5) 0.6316(5) 0.9843(4) 0.0505(19) Uani 1 1 d . . . . .
H44 H 0.803475 0.665435 1.002936 0.061 Uiso 1 1 calc R U . . .
C45 C 0.8552(5) 0.7450(5) 0.8858(4) 0.0508(18) Uani 1 1 d . . . . .
C46 C 0.8913(7) 0.8219(5) 0.8811(5) 0.061(2) Uani 1 1 d . . . . .
H46 H 0.846879 0.864823 0.874168 0.073 Uiso 1 1 calc R U . . .
C47 C 0.9910(7) 0.8392(6) 0.8860(5) 0.066(2) Uani 1 1 d . . . . .
H47 H 1.012704 0.892723 0.883765 0.080 Uiso 1 1 calc R U . . .
C48 C 1.0557(6) 0.7782(6) 0.8942(5) 0.068(2) Uani 1 1 d . . . . .
H48 H 1.122883 0.789110 0.896435 0.082 Uiso 1 1 calc R U . . .
C49 C 1.0238(6) 0.7000(6) 0.8991(5) 0.066(2) Uani 1 1 d . . . . .
H49 H 1.068717 0.657342 0.905228 0.080 Uiso 1 1 calc R U . . .
C50 C 0.9248(6) 0.6853(5) 0.8950(4) 0.056(2) Uani 1 1 d . . . . .
H50 H 0.903782 0.631780 0.898732 0.067 Uiso 1 1 calc R U . . .
Mo1 Mo 0.21836(4) 0.68874(3) 0.65936(3) 0.0423(3) Uani 1 1 d . . . . .
H101 H 0.171(6) 0.699(4) 0.582(4) 0.051 Uiso 1 1 d . U . . .
H102 H 0.298(5) 0.748(4) 0.702(4) 0.051 Uiso 1 1 d . U . . .
H103 H 0.194(5) 0.609(4) 0.694(4) 0.051 Uiso 1 1 d . U . . .
H104 H 0.228(5) 0.604(4) 0.619(4) 0.051 Uiso 1 1 d . U . . .
H105 H 0.190(5) 0.720(4) 0.736(4) 0.051 Uiso 1 1 d . U . . .
P2 P 0.35272(13) 0.70417(11) 0.58528(11) 0.0436(5) Uani 1 1 d . . . . .
P5 P 0.34645(12) 0.61518(11) 0.72879(10) 0.0446(5) Uani 1 1 d . . . . .
P14 P 0.04642(13) 0.65840(14) 0.64422(11) 0.0518(5) Uani 1 1 d . . . . .
P17 P 0.14947(15) 0.82418(13) 0.64563(16) 0.0650(7) Uani 1 1 d . . . . .
B1 B 0.7398(6) 0.7230(6) 0.8702(5) 0.050(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 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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
C4 C3 P2 109.7(5) . . ?
C4 C3 H3A 109.7 . . ?
P2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
P2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 P5 109.7(5) . . ?
C3 C4 H4A 109.7 . . ?
P5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
P5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C7 C6 P5 113.6(6) . . ?
C7 C6 H6A 108.8 . . ?
P5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
P5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
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 P5 115.7(6) . . ?
C9 C8 H8A 108.4 . . ?
P5 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
P5 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
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 117.7(6) . . ?
C11 C10 H10A 107.9 . . ?
P2 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
P2 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
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 115.7(6) . . ?
C13 C12 H12A 108.3 . . ?
P2 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
P2 C12 H12B 108.3 . . ?
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 . . ?
C16 C15 P14 108.7(6) . . ?
C16 C15 H15A 110.0 . . ?
P14 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
P14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 P17 109.3(6) . . ?
C15 C16 H16A 109.8 . . ?
P17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
P17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C19A C18A P17 114.5(14) . . ?
C19A C18A H18A 108.6 . . ?
P17 C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
P17 C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A P17 117.6(15) . . ?
C21A C20A H20A 107.9 . . ?
P17 C20A H20A 107.9 . . ?
C21A C20A H20B 107.9 . . ?
P17 C20A H20B 107.9 . . ?
H20A C20A H20B 107.2 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19B C18B P17 104.9(16) . . ?
C19B C18B H18C 110.8 . . ?
P17 C18B H18C 110.8 . . ?
C19B C18B H18D 110.8 . . ?
P17 C18B H18D 110.8 . . ?
H18C C18B H18D 108.8 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B P17 117.0(16) . . ?
C21B C20B H20C 108.0 . . ?
P17 C20B H20C 108.0 . . ?
C21B C20B H20D 108.0 . . ?
P17 C20B H20D 108.0 . . ?
H20C C20B H20D 107.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 P14 114.0(6) . . ?
C23 C22 H22A 108.7 . . ?
P14 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
P14 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P14 116.9(5) . . ?
C25 C24 H24A 108.1 . . ?
P14 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
P14 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 114.3(8) . . ?
C31 C26 B1 124.1(8) . . ?
C27 C26 B1 121.4(8) . . ?
C28 C27 C26 122.9(10) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.5(8) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 120.4(9) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 123.6(9) . . ?
C26 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
C38 C33 C34 114.5(7) . . ?
C38 C33 B1 127.0(7) . . ?
C34 C33 B1 118.4(7) . . ?
C35 C34 C33 122.6(8) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C36 C35 C34 120.7(9) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.1(8) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 120.1(9) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 123.0(8) . . ?
C37 C38 H38 118.5 . . ?
C33 C38 H38 118.5 . . ?
C40 C39 C44 115.0(7) . . ?
C40 C39 B1 122.8(7) . . ?
C44 C39 B1 122.0(7) . . ?
C41 C40 C39 123.3(7) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 119.6(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 119.6(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 122.7(7) . . ?
C43 C44 H44 118.7 . . ?
C39 C44 H44 118.7 . . ?
C50 C45 C46 115.0(7) . . ?
C50 C45 B1 121.1(7) . . ?
C46 C45 B1 123.3(7) . . ?
C45 C46 C47 123.0(9) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C48 C47 C46 119.2(9) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.3(8) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 118.9(9) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C49 123.5(8) . . ?
C45 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
P14 Mo1 P5 127.77(7) . . ?
P14 Mo1 P17 79.21(8) . . ?
P5 Mo1 P17 140.78(8) . . ?
P14 Mo1 P2 137.98(7) . . ?
P5 Mo1 P2 79.41(6) . . ?
P17 Mo1 P2 98.63(7) . . ?
P14 Mo1 H101 66(3) . . ?
P5 Mo1 H101 142(3) . . ?
P17 Mo1 H101 71(2) . . ?
P2 Mo1 H101 73(3) . . ?
P14 Mo1 H102 142(2) . . ?
P5 Mo1 H102 68(2) . . ?
P17 Mo1 H102 74(2) . . ?
P2 Mo1 H102 73(3) . . ?
H101 Mo1 H102 126(4) . . ?
P14 Mo1 H103 67(3) . . ?
P5 Mo1 H103 61(3) . . ?
P17 Mo1 H103 138(3) . . ?
P2 Mo1 H103 124(3) . . ?
H101 Mo1 H103 115(4) . . ?
H102 Mo1 H103 119(4) . . ?
P14 Mo1 H104 83(2) . . ?
P5 Mo1 H104 75(2) . . ?
P17 Mo1 H104 143(3) . . ?
P2 Mo1 H104 73(3) . . ?
H101 Mo1 H104 72(3) . . ?
H102 Mo1 H104 133(4) . . ?
H103 Mo1 H104 59(4) . . ?
P14 Mo1 H105 81(2) . . ?
P5 Mo1 H105 84(3) . . ?
P17 Mo1 H105 71(3) . . ?
P2 Mo1 H105 138(2) . . ?
H101 Mo1 H105 134(4) . . ?
H102 Mo1 H105 65(4) . . ?
H103 Mo1 H105 78(4) . . ?
H104 Mo1 H105 138(4) . . ?
C12 P2 C3 104.8(3) . . ?
C12 P2 C10 101.7(4) . . ?
C3 P2 C10 101.6(4) . . ?
C12 P2 Mo1 118.7(3) . . ?
C3 P2 Mo1 108.9(2) . . ?
C10 P2 Mo1 119.0(3) . . ?
C6 P5 C8 103.7(4) . . ?
C6 P5 C4 104.9(3) . . ?
C8 P5 C4 102.8(3) . . ?
C6 P5 Mo1 115.6(3) . . ?
C8 P5 Mo1 118.2(2) . . ?
C4 P5 Mo1 110.1(2) . . ?
C15 P14 C22 101.0(4) . . ?
C15 P14 C24 104.8(4) . . ?
C22 P14 C24 105.1(4) . . ?
C15 P14 Mo1 110.4(3) . . ?
C22 P14 Mo1 119.1(3) . . ?
C24 P14 Mo1 114.7(2) . . ?
C20A P17 C16 104.6(11) . . ?
C18B P17 C16 110.2(8) . . ?
C20A P17 C18A 105.5(11) . . ?
C16 P17 C18A 99.0(7) . . ?
C18B P17 C20B 93.7(11) . . ?
C16 P17 C20B 104.0(11) . . ?
C20A P17 Mo1 122.5(8) . . ?
C18B P17 Mo1 125.5(7) . . ?
C16 P17 Mo1 108.9(3) . . ?
C18A P17 Mo1 113.5(7) . . ?
C20B P17 Mo1 111.9(8) . . ?
C26 B1 C33 109.1(7) . . ?
C26 B1 C39 105.1(6) . . ?
C33 B1 C39 113.0(7) . . ?
C26 B1 C45 114.8(7) . . ?
C33 B1 C45 103.1(6) . . ?
C39 B1 C45 112.1(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
C3 C4 1.516(10) . ?
C3 P2 1.838(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 P5 1.847(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.530(10) . ?
C6 P5 1.821(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.539(11) . ?
C8 P5 1.828(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.521(11) . ?
C10 P2 1.840(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.508(12) . ?
C12 P2 1.823(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.531(12) . ?
C15 P14 1.823(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 P17 1.826(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18A C19A 1.55(3) . ?
C18A P17 1.91(2) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.49(3) . ?
C20A P17 1.67(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C18B C19B 1.50(3) . ?
C18B P17 1.80(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.54(3) . ?
C20B P17 2.01(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 C23 1.530(13) . ?
C22 P14 1.828(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.528(10) . ?
C24 P14 1.833(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.381(12) . ?
C26 C27 1.413(12) . ?
C26 B1 1.627(12) . ?
C27 C28 1.386(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C38 1.403(11) . ?
C33 C34 1.423(11) . ?
C33 B1 1.637(12) . ?
C34 C35 1.388(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.397(11) . ?
C39 C44 1.409(11) . ?
C39 B1 1.643(12) . ?
C40 C41 1.384(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.392(11) . ?
C45 C46 1.393(11) . ?
C45 B1 1.647(12) . ?
C46 C47 1.413(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
Mo1 P14 2.4378(19) . ?
Mo1 P5 2.453(2) . ?
Mo1 P17 2.471(2) . ?
Mo1 P2 2.4787(18) . ?
Mo1 H101 1.59(8) . ?
Mo1 H102 1.65(7) . ?
Mo1 H103 1.55(7) . ?
Mo1 H104 1.63(7) . ?
Mo1 H105 1.65(8) . ?
