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#$Date: 2025-01-06 13:20:16 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573268.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_1573268
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         'C27 H63 Mo N2 P4, C24 H20 B'
_chemical_formula_sum            'C51 H83 B Mo N2 P4'
_chemical_formula_weight         954.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                90
_cell_angle_beta                 90.4360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.28860(10)
_cell_length_b                   25.1547(2)
_cell_length_c                   20.9232(2)
_cell_measurement_reflns_used    64208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.3620
_cell_measurement_theta_min      2.7280
_cell_volume                     5941.21(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0552
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112023
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        65.075
_diffrn_reflns_theta_max         65.075
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80077
_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    1.067
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         19997
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+14.7783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                19255
_reflns_number_total             19997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04345f3.cif
_cod_data_source_block           NDN200722
_cod_depositor_comments
'Adding full bibliography for 1573265--1573268.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1573268
_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+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
C4 C 0.2684(10) 0.9336(3) 0.5341(4) 0.047(2) Uani 1 1 d . . . . .
H4A H 0.183952 0.935142 0.546315 0.057 Uiso 1 1 calc R U . . .
H4B H 0.316157 0.950288 0.568483 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2866(10) 0.9629(3) 0.4721(4) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.372278 0.964529 0.462579 0.062 Uiso 1 1 calc R U . . .
H5B H 0.256946 0.999746 0.476316 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2817(13) 0.9554(3) 0.3348(5) 0.074(4) Uani 1 1 d . . . . .
H7A H 0.359632 0.937620 0.331599 0.089 Uiso 1 1 calc R U . . .
H7B H 0.234934 0.945154 0.296542 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3024(15) 1.0157(4) 0.3321(5) 0.087(5) Uani 1 1 d . . . . .
H8A H 0.226875 1.033812 0.324332 0.130 Uiso 1 1 calc R U . . .
H8B H 0.357301 1.023865 0.297376 0.130 Uiso 1 1 calc R U . . .
H8C H 0.336406 1.027768 0.372796 0.130 Uiso 1 1 calc R U . . .
C9 C 0.0615(12) 0.9612(3) 0.3971(5) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.048031 0.969372 0.351299 0.079 Uiso 1 1 calc R U . . .
H9B H 0.000169 0.935171 0.409823 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0417(12) 1.0131(4) 0.4360(5) 0.070(4) Uani 1 1 d . . . . .
H10A H 0.051083 1.005524 0.481688 0.104 Uiso 1 1 calc R U . . .
H10B H -0.038446 1.026537 0.427665 0.104 Uiso 1 1 calc R U . . .
H10C H 0.099867 1.039832 0.423099 0.104 Uiso 1 1 calc R U . . .
C11 C 0.4765(8) 0.8709(3) 0.5270(3) 0.041(2) Uani 1 1 d . . . . .
H11A H 0.501718 0.892733 0.490113 0.049 Uiso 1 1 calc R U . . .
H11B H 0.497159 0.890843 0.566304 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5469(7) 0.8194(3) 0.5266(4) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.521051 0.796762 0.561985 0.068 Uiso 1 1 calc R U . . .
H12B H 0.631432 0.827421 0.531696 0.068 Uiso 1 1 calc R U . . .
H12C H 0.533682 0.800873 0.486015 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2829(8) 0.8312(4) 0.5995(3) 0.0471(14) Uani 1 1 d . . . . .
H13A H 0.198287 0.820942 0.599443 0.057 Uiso 1 1 calc R U . . .
H13B H 0.329946 0.798054 0.601825 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3081(9) 0.8638(3) 0.6612(4) 0.0471(14) Uani 1 1 d . . . . .
H14A H 0.385621 0.881083 0.657886 0.071 Uiso 1 1 calc R U . . .
H14B H 0.307992 0.839977 0.698233 0.071 Uiso 1 1 calc R U . . .
H14C H 0.246556 0.890914 0.666339 0.071 Uiso 1 1 calc R U . . .
C16 C 0.2602(12) 0.4312(3) -0.0429(4) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.310481 0.447867 -0.075881 0.077 Uiso 1 1 calc R U . . .
H16B H 0.177083 0.431497 -0.058270 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2710(10) 0.4623(3) 0.0208(4) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.238539 0.498525 0.014795 0.059 Uiso 1 1 calc R U . . .
H17B H 0.355735 0.465709 0.032649 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0341(19) 0.4605(7) 0.0932(10) 0.043(3) Uani 0.56 1 d . . P A 1
H19A H -0.023540 0.441014 0.066065 0.051 Uiso 0.56 1 calc R U P A 1
H19B H 0.007446 0.458755 0.138109 0.051 Uiso 0.56 1 calc R U P A 1
C20 C 0.0439(15) 0.5186(6) 0.0713(12) 0.043(3) Uani 0.56 1 d . . P A 1
H20A H 0.124461 0.531525 0.079443 0.064 Uiso 0.56 1 calc R U P A 1
H20B H -0.012701 0.540392 0.095019 0.064 Uiso 0.56 1 calc R U P A 1
H20C H 0.026113 0.520860 0.025463 0.064 Uiso 0.56 1 calc R U P A 1
C19B C 0.057(2) 0.4574(9) 0.0666(14) 0.043(3) Uani 0.44 1 d . . P A 2
H19C H 0.036430 0.439113 0.026154 0.051 Uiso 0.44 1 calc R U P A 2
H19D H 0.005207 0.441176 0.099003 0.051 Uiso 0.44 1 calc R U P A 2
C20B C 0.002(2) 0.5095(8) 0.0573(15) 0.043(3) Uani 0.44 1 d . . P A 2
H20D H 0.062155 0.537407 0.062173 0.064 Uiso 0.44 1 calc R U P A 2
H20E H -0.059953 0.514642 0.089259 0.064 Uiso 0.44 1 calc R U P A 2
H20F H -0.032899 0.511449 0.014388 0.064 Uiso 0.44 1 calc R U P A 2
C21 C 0.2584(8) 0.4593(3) 0.1577(4) 0.0362(17) Uani 1 1 d . . . . .
H21A H 0.201814 0.454054 0.193043 0.043 Uiso 1 1 calc R U . . .
H21B H 0.330475 0.438600 0.168576 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2924(15) 0.5172(4) 0.1569(5) 0.091(5) Uani 1 1 d . . . . .
H22A H 0.342307 0.524341 0.119753 0.136 Uiso 1 1 calc R U . . .
H22B H 0.336282 0.525900 0.196123 0.136 Uiso 1 1 calc R U . . .
H22C H 0.220666 0.539079 0.154316 0.136 Uiso 1 1 calc R U . . .
C23 C 0.2834(10) 0.3260(4) -0.1047(3) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.332600 0.293454 -0.105026 0.065 Uiso 1 1 calc R U . . .
H23B H 0.199393 0.314904 -0.106773 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3116(11) 0.3589(4) -0.1645(4) 0.061(3) Uani 1 1 d . . . . .
H24A H 0.258621 0.389750 -0.166691 0.092 Uiso 1 1 calc R U . . .
H24B H 0.300121 0.336892 -0.202720 0.092 Uiso 1 1 calc R U . . .
H24C H 0.393991 0.371106 -0.162418 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4680(10) 0.3700(3) -0.0272(4) 0.056(3) Uani 1 1 d . . . . .
H25A H 0.490225 0.387387 -0.067857 0.067 Uiso 1 1 calc R U . . .
H25B H 0.488968 0.394904 0.007761 0.067 Uiso 1 1 calc R U . . .
C26 C 0.5430(9) 0.3210(4) -0.0195(5) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.528660 0.305137 0.022543 0.096 Uiso 1 1 calc R U . . .
H26B H 0.626813 0.330552 -0.023014 0.096 Uiso 1 1 calc R U . . .
H26C H 0.522280 0.295284 -0.052968 0.096 Uiso 1 1 calc R U . . .
C31 C 0.2796(16) 0.2009(4) 0.1163(5) 0.092(5) Uani 1 1 d . . . . .
H31A H 0.251700 0.163862 0.121781 0.111 Uiso 1 1 calc R U . . .
H31B H 0.363677 0.199625 0.103201 0.111 Uiso 1 1 calc R U . . .
C32 C 0.2697(13) 0.2307(3) 0.1804(5) 0.074(4) Uani 1 1 d . . . . .
H32A H 0.324723 0.215046 0.212310 0.089 Uiso 1 1 calc R U . . .
H32B H 0.188081 0.227902 0.196984 0.089 Uiso 1 1 calc R U . . .
C34 C 0.4688(10) 0.3025(5) 0.1689(5) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.495305 0.281780 0.206547 0.077 Uiso 1 1 calc R U . . .
H34B H 0.498143 0.283972 0.130385 0.077 Uiso 1 1 calc R U . . .
C35 C 0.5272(9) 0.3568(6) 0.1720(5) 0.073(4) Uani 1 1 d . . . . .
H35A H 0.512759 0.375851 0.131825 0.110 Uiso 1 1 calc R U . . .
H35B H 0.612688 0.352491 0.178655 0.110 Uiso 1 1 calc R U . . .
H35C H 0.493876 0.377148 0.207536 0.110 Uiso 1 1 calc R U . . .
C36 C 0.2693(6) 0.3309(4) 0.2449(3) 0.0366(16) Uani 1 1 d . . . . .
H36A H 0.286998 0.369382 0.243308 0.044 Uiso 1 1 calc R U . . .
H36B H 0.182676 0.327134 0.250540 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3308(8) 0.3077(3) 0.3039(4) 0.046(2) Uani 1 1 d . . . . .
H37A H 0.312603 0.269655 0.307050 0.069 Uiso 1 1 calc R U . . .
H37B H 0.302515 0.325956 0.342207 0.069 Uiso 1 1 calc R U . . .
H37C H 0.416586 0.312479 0.300248 0.069 Uiso 1 1 calc R U . . .
C38 C 0.0295(17) 0.2065(6) 0.0673(8) 0.060(3) Uani 0.7 1 d . . P B 1
H38A H 0.007629 0.213819 0.112213 0.072 Uiso 0.7 1 calc R U P B 1
H38B H -0.024207 0.227724 0.039800 0.072 Uiso 0.7 1 calc R U P B 1
C39 C 0.0052(16) 0.1482(5) 0.0542(7) 0.060(3) Uani 0.7 1 d . . P B 1
H39A H 0.020286 0.140533 0.009019 0.090 Uiso 0.7 1 calc R U P B 1
H39B H -0.077618 0.140160 0.063934 0.090 Uiso 0.7 1 calc R U P B 1
H39C H 0.057308 0.126265 0.080983 0.090 Uiso 0.7 1 calc R U P B 1
C38B C 0.092(4) 0.1932(13) 0.0758(18) 0.060(3) Uani 0.3 1 d . . P B 2
H38C H 0.126317 0.157259 0.081811 0.072 Uiso 0.3 1 calc R U P B 2
H38D H 0.059001 0.205026 0.117003 0.072 Uiso 0.3 1 calc R U P B 2
C39B C -0.007(3) 0.1913(12) 0.0239(16) 0.060(3) Uani 0.3 1 d . . P B 2
H39D H -0.068674 0.217484 0.034239 0.090 Uiso 0.3 1 calc R U P B 2
H39E H -0.042533 0.155683 0.022909 0.090 Uiso 0.3 1 calc R U P B 2
H39F H 0.026137 0.199551 -0.017992 0.090 Uiso 0.3 1 calc R U P B 2
C41 C 0.2490(10) 0.7006(4) 0.5174(5) 0.061(3) Uani 1 1 d . . . . .
H41A H 0.308466 0.725373 0.535629 0.073 Uiso 1 1 calc R U . C 1
H41B H 0.180971 0.701559 0.547006 0.073 Uiso 1 1 calc R U . C 1
C44 C 0.250(2) 0.6953(8) 0.3776(9) 0.044(3) Uani 0.5 1 d . . P D 1
H44A H 0.332795 0.684311 0.385935 0.053 Uiso 0.5 1 calc R U P D 1
H44B H 0.201343 0.662896 0.371965 0.053 Uiso 0.5 1 calc R U P D 1
C45 C 0.244(2) 0.7299(8) 0.3149(10) 0.044(3) Uani 0.5 1 d . . P D 1
H45A H 0.160391 0.735368 0.301896 0.053 Uiso 0.5 1 calc R U P D 1
H45B H 0.285329 0.711361 0.279817 0.053 Uiso 0.5 1 calc R U P D 1
C44B C 0.308(2) 0.6994(8) 0.3906(9) 0.044(3) Uani 0.5 1 d . . P D 2
H44C H 0.388771 0.702408 0.409240 0.053 Uiso 0.5 1 calc R U P D 2
H44D H 0.288623 0.661291 0.385717 0.053 Uiso 0.5 1 calc R U P D 2
C45B C 0.303(2) 0.7275(8) 0.3251(10) 0.044(3) Uani 0.5 1 d . . P D 2
H45C H 0.226178 0.719302 0.304063 0.053 Uiso 0.5 1 calc R U P D 2
H45D H 0.366749 0.713437 0.297694 0.053 Uiso 0.5 1 calc R U P D 2
C47 C 0.4799(13) 0.7899(6) 0.3331(5) 0.088(5) Uani 1 1 d . . . . .
H47A H 0.502880 0.768850 0.371217 0.106 Uiso 1 1 calc R U . . .
H47B H 0.504456 0.769716 0.294842 0.106 Uiso 1 1 calc R U . . .
C48 C 0.5465(11) 0.8424(8) 0.3347(6) 0.105(6) Uani 1 1 d . . . . .
H48A H 0.530865 0.861954 0.294993 0.158 Uiso 1 1 calc R U . . .
H48B H 0.631626 0.835492 0.338797 0.158 Uiso 1 1 calc R U . . .
H48C H 0.519839 0.863505 0.371179 0.158 Uiso 1 1 calc R U . . .
C49 C 0.2900(8) 0.8279(4) 0.2525(4) 0.0479(19) Uani 1 1 d . . . . .
H49A H 0.203156 0.829889 0.245877 0.058 Uiso 1 1 calc R U . . .
H49B H 0.320329 0.864776 0.253627 0.058 Uiso 1 1 calc R U . . .
C50 C 0.3427(11) 0.8004(4) 0.1954(4) 0.062(3) Uani 1 1 d . . . . .
H50A H 0.429210 0.799754 0.199791 0.093 Uiso 1 1 calc R U . . .
H50B H 0.320686 0.819760 0.156410 0.093 Uiso 1 1 calc R U . . .
H50C H 0.312638 0.763951 0.192838 0.093 Uiso 1 1 calc R U . . .
C51 C 0.0474(11) 0.7067(4) 0.4345(5) 0.065(3) Uani 1 1 d . . . . .
H51A H -0.006133 0.728984 0.460494 0.078 Uiso 1 1 calc R U . . .
H51B H 0.024888 0.712766 0.389209 0.078 Uiso 1 1 calc R U . . .
C52 C 0.0169(13) 0.6477(4) 0.4499(7) 0.084(4) Uani 1 1 d . . . . .
H52A H 0.061537 0.624209 0.421446 0.126 Uiso 1 1 calc R U . . .
H52B H -0.068166 0.641780 0.443436 0.126 Uiso 1 1 calc R U . . .
H52C H 0.038203 0.639925 0.494389 0.126 Uiso 1 1 calc R U . . .
C54 C -0.0255(8) 0.3312(4) 0.0598(5) 0.056(2) Uani 1 1 d . . . . .
H54 H -0.109257 0.328897 0.056044 0.067 Uiso 1 1 calc R U . . .
C56 C -0.0157(12) 0.3470(3) -0.0522(6) 0.073(4) Uani 1 1 d . . . . .
H56 H 0.045443 0.356033 -0.084831 0.087 Uiso 1 1 calc R U . E 1
C57 C -0.0789(19) 0.2938(8) -0.0707(9) 0.048(4) Uani 0.52 1 d . . P F 1
H57A H -0.019524 0.265816 -0.076207 0.072 Uiso 0.52 1 calc R U P F 1
H57B H -0.123136 0.298704 -0.110719 0.072 Uiso 0.52 1 calc R U P F 1
H57C H -0.133599 0.283672 -0.036656 0.072 Uiso 0.52 1 calc R U P F 1
C57B C -0.015(2) 0.2913(9) -0.0917(10) 0.048(4) Uani 0.48 1 d . . P F 2
H57D H 0.063048 0.274549 -0.087634 0.072 Uiso 0.48 1 calc R U P F 2
H57E H -0.032189 0.298337 -0.136936 0.072 Uiso 0.48 1 calc R U P F 2
H57F H -0.075516 0.267472 -0.074450 0.072 Uiso 0.48 1 calc R U P F 2
C58 C -0.1166(10) 0.3850(5) -0.0567(7) 0.088(5) Uani 1 1 d . . . . .
H58A H -0.182893 0.371612 -0.031294 0.132 Uiso 1 1 calc R U . . .
H58B H -0.141682 0.388507 -0.101433 0.132 Uiso 1 1 calc R U . . .
H58C H -0.091757 0.419721 -0.040266 0.132 Uiso 1 1 calc R U . . .
C59 C -0.0297(8) 0.3145(3) 0.1753(5) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.021560 0.290050 0.201096 0.055 Uiso 1 1 calc R U . . .
C60 C -0.1505(9) 0.2879(5) 0.1693(8) 0.086(4) Uani 1 1 d . . . . .
H60A H -0.207356 0.312938 0.150505 0.129 Uiso 1 1 calc R U . . .
H60B H -0.177688 0.277123 0.211781 0.129 Uiso 1 1 calc R U . . .
H60C H -0.144121 0.256480 0.141874 0.129 Uiso 1 1 calc R U . . .
C61 C -0.0408(9) 0.3661(3) 0.2139(6) 0.057(3) Uani 1 1 d . . . . .
H61A H 0.034078 0.385749 0.212236 0.086 Uiso 1 1 calc R U . . .
H61B H -0.059185 0.357562 0.258436 0.086 Uiso 1 1 calc R U . . .
H61C H -0.104472 0.388001 0.195688 0.086 Uiso 1 1 calc R U . . .
C63 C -0.0171(8) 0.8329(4) 0.4233(4) 0.052(2) Uani 1 1 d . . . . .
H63 H -0.101252 0.831944 0.422436 0.062 Uiso 1 1 calc R U . . .
C65 C -0.0088(10) 0.8534(4) 0.5394(5) 0.058(3) Uani 1 1 d . . . . .
H65 H 0.051406 0.869388 0.568985 0.070 Uiso 1 1 calc R U . . .
C66 C -0.0552(12) 0.8007(4) 0.5693(6) 0.075(3) Uani 1 1 d . . . . .
H66A H -0.112870 0.784256 0.540116 0.112 Uiso 1 1 calc R U . . .
H66B H -0.093301 0.808382 0.610177 0.112 Uiso 1 1 calc R U . . .
H66C H 0.011295 0.776303 0.576280 0.112 Uiso 1 1 calc R U . . .
C67 C -0.1177(10) 0.8930(4) 0.5329(6) 0.070(3) Uani 1 1 d . . . . .
H67A H -0.091326 0.926182 0.512931 0.105 Uiso 1 1 calc R U . . .
H67B H -0.149219 0.900746 0.575457 0.105 Uiso 1 1 calc R U . . .
H67C H -0.179652 0.876679 0.506460 0.105 Uiso 1 1 calc R U . . .
C68 C -0.0110(10) 0.8144(3) 0.3101(5) 0.055(3) Uani 1 1 d . . . . .
H68 H 0.045636 0.792548 0.284654 0.065 Uiso 1 1 calc R U . . .
C69 C -0.0287(14) 0.8665(4) 0.2750(5) 0.085(4) Uani 1 1 d . . . . .
H69A H -0.072718 0.891226 0.302162 0.128 Uiso 1 1 calc R U . . .
H69B H -0.073518 0.860144 0.235424 0.128 Uiso 1 1 calc R U . . .
H69C H 0.048581 0.881882 0.264697 0.128 Uiso 1 1 calc R U . . .
C70 C -0.1268(11) 0.7841(5) 0.3132(7) 0.084(4) Uani 1 1 d . . . . .
H70A H -0.113189 0.749573 0.333674 0.126 Uiso 1 1 calc R U . . .
H70B H -0.157826 0.778625 0.269849 0.126 Uiso 1 1 calc R U . . .
H70C H -0.184147 0.804508 0.338152 0.126 Uiso 1 1 calc R U . . .
C71 C 0.2489(8) 0.5559(4) 0.8328(8) 0.0833(19) Uani 1 1 d . . . . .
C72 C 0.2222(8) 0.5337(4) 0.7726(8) 0.0833(19) Uani 1 1 d . . . . .
H72 H 0.275907 0.538944 0.738405 0.100 Uiso 1 1 calc R U . . .
C73 C 0.1193(8) 0.5044(4) 0.7617(8) 0.0833(19) Uani 1 1 d . . . . .
H73 H 0.107003 0.488704 0.720857 0.100 Uiso 1 1 calc R U . . .
C74 C 0.0373(8) 0.4975(4) 0.8067(8) 0.0833(19) Uani 1 1 d . . . . .
H74 H -0.034363 0.479141 0.797669 0.100 Uiso 1 1 calc R U . . .
C75 C 0.0599(8) 0.5177(4) 0.8655(8) 0.0833(19) Uani 1 1 d . . . . .
H75 H 0.004634 0.512184 0.898864 0.100 Uiso 1 1 calc R U . . .
C76 C 0.1644(8) 0.5466(4) 0.8777(8) 0.0833(19) Uani 1 1 d . . . . .
H76 H 0.176742 0.560487 0.919474 0.100 Uiso 1 1 calc R U . . .
C78 C 0.3658(8) 0.6222(4) 0.9069(5) 0.0547(10) Uani 1 1 d . . . . .
C79 C 0.3380(8) 0.6774(4) 0.9077(5) 0.0547(10) Uani 1 1 d . . . . .
H79 H 0.333076 0.696277 0.868456 0.066 Uiso 1 1 calc R U . . .
C80 C 0.3179(8) 0.7045(4) 0.9651(5) 0.0547(10) Uani 1 1 d . . . . .
H80 H 0.293705 0.740647 0.963354 0.066 Uiso 1 1 calc R U . . .
C81 C 0.3316(8) 0.6811(4) 1.0230(5) 0.0547(10) Uani 1 1 d . . . . .
H81 H 0.318715 0.700584 1.061273 0.066 Uiso 1 1 calc R U . . .
C82 C 0.3662(8) 0.6258(4) 1.0253(5) 0.0547(10) Uani 1 1 d . . . . .
H82 H 0.379601 0.607966 1.064683 0.066 Uiso 1 1 calc R U . . .
C83 C 0.3785(8) 0.6006(4) 0.9682(5) 0.0547(10) Uani 1 1 d . . . . .
H83 H 0.398173 0.563864 0.970140 0.066 Uiso 1 1 calc R U . . .
C84 C 0.4843(7) 0.5449(3) 0.8493(4) 0.048(2) Uani 1 1 d . . . . .
C85 C 0.4787(8) 0.4928(4) 0.8278(5) 0.053(3) Uani 1 1 d . . . . .
H85 H 0.404663 0.478870 0.813846 0.064 Uiso 1 1 calc R U . . .
C86 C 0.5784(9) 0.4603(5) 0.8261(5) 0.061(3) Uani 1 1 d . . . . .
H86 H 0.570201 0.425334 0.809596 0.073 Uiso 1 1 calc R U . . .
C87 C 0.6873(12) 0.4765(7) 0.8470(6) 0.095(6) Uani 1 1 d . . . . .
H87 H 0.754465 0.453759 0.846125 0.115 Uiso 1 1 calc R U . . .
C88 C 0.6938(9) 0.5292(7) 0.8701(5) 0.088(5) Uani 1 1 d . . . . .
H88 H 0.767191 0.543018 0.885167 0.106 Uiso 1 1 calc R U . . .
C89 C 0.5948(7) 0.5603(5) 0.8708(5) 0.060(3) Uani 1 1 d . . . . .
H89 H 0.602673 0.595357 0.887281 0.071 Uiso 1 1 calc R U . . .
C90 C 0.4000(7) 0.6269(3) 0.7811(4) 0.042(2) Uani 1 1 d . . . . .
C91 C 0.3090(9) 0.6600(3) 0.7584(5) 0.061(3) Uani 1 1 d . . . . .
H91 H 0.232988 0.659079 0.777497 0.073 Uiso 1 1 calc R U . . .
C92 C 0.3325(13) 0.6959(4) 0.7049(6) 0.073(4) Uani 1 1 d . . . . .
H92 H 0.270923 0.718342 0.689398 0.088 Uiso 1 1 calc R U . . .
C93 C 0.4403(13) 0.6978(4) 0.6770(6) 0.076(4) Uani 1 1 d . . . . .
H93 H 0.455105 0.721595 0.642733 0.092 Uiso 1 1 calc R U . . .
C94 C 0.5273(11) 0.6647(4) 0.6993(5) 0.068(3) Uani 1 1 d . . . . .
H94 H 0.603468 0.665978 0.680358 0.081 Uiso 1 1 calc R U . . .
C95 C 0.5075(8) 0.6297(3) 0.7483(4) 0.047(2) Uani 1 1 d . . . . .
H95 H 0.569552 0.606213 0.760519 0.057 Uiso 1 1 calc R U . . .
C96 C 0.7527(7) 0.5540(3) 0.3343(4) 0.0376(18) Uani 1 1 d . . . . .
C97 C 0.7774(6) 0.5314(3) 0.2743(5) 0.046(2) Uani 1 1 d . . . . .
H97 H 0.723031 0.537101 0.240059 0.056 Uiso 1 1 calc R U . . .
C98 C 0.8788(8) 0.5008(3) 0.2630(5) 0.049(2) Uani 1 1 d . . . . .
H98 H 0.890799 0.485176 0.222216 0.058 Uiso 1 1 calc R U . . .
C99 C 0.9590(7) 0.4938(3) 0.3098(5) 0.049(2) Uani 1 1 d . . . . .
H99 H 1.029520 0.474464 0.301288 0.059 Uiso 1 1 calc R U . . .
C100 C 0.9406(7) 0.5143(3) 0.3705(5) 0.048(2) Uani 1 1 d . . . . .
H100 H 0.996198 0.508196 0.404039 0.058 Uiso 1 1 calc R U . . .
C101 C 0.8383(6) 0.5439(3) 0.3811(4) 0.0387(18) Uani 1 1 d . . . . .
H101 H 0.826267 0.558063 0.422626 0.046 Uiso 1 1 calc R U . . .
C103 C 0.5165(7) 0.5439(3) 0.3527(4) 0.044(2) Uani 1 1 d . . . . .
C104 C 0.4089(8) 0.5607(5) 0.3784(5) 0.066(3) Uani 1 1 d . . . . .
H104 H 0.404469 0.594910 0.397512 0.079 Uiso 1 1 calc R U . . .
C105 C 0.3092(9) 0.5292(6) 0.3770(5) 0.075(4) Uani 1 1 d . . . . .
H105 H 0.237500 0.541965 0.394859 0.089 Uiso 1 1 calc R U . . .
C106 C 0.3122(10) 0.4795(7) 0.3500(6) 0.093(5) Uani 1 1 d . . . . .
H106 H 0.242182 0.458644 0.348171 0.111 Uiso 1 1 calc R U . . .
C107 C 0.4168(9) 0.4597(5) 0.3255(5) 0.068(3) Uani 1 1 d . . . . .
H107 H 0.419709 0.424844 0.308044 0.082 Uiso 1 1 calc R U . . .
C108 C 0.5181(8) 0.4917(4) 0.3267(4) 0.043(2) Uani 1 1 d . . . . .
H108 H 0.589890 0.478229 0.309636 0.052 Uiso 1 1 calc R U . . .
C109 C 0.6003(7) 0.6231(3) 0.2826(5) 0.046(2) Uani 1 1 d . . . . .
C110 C 0.6890(8) 0.6569(4) 0.2563(5) 0.055(2) Uani 1 1 d . . . . .
H110 H 0.765876 0.656686 0.275030 0.066 Uiso 1 1 calc R U . . .
C111 C 0.6675(9) 0.6899(4) 0.2044(5) 0.068(3) Uani 1 1 d . . . . .
H111 H 0.728835 0.711696 0.187872 0.082 Uiso 1 1 calc R U . . .
C112 C 0.5554(10) 0.6908(5) 0.1770(5) 0.071(4) Uani 1 1 d . . . . .
H112 H 0.539276 0.714249 0.142401 0.086 Uiso 1 1 calc R U . . .
C113 C 0.4681(10) 0.6586(5) 0.1992(5) 0.069(3) Uani 1 1 d . . . . .
H113 H 0.392120 0.659249 0.179374 0.082 Uiso 1 1 calc R U . . .
C114 C 0.4888(7) 0.6253(4) 0.2497(4) 0.048(2) Uani 1 1 d . . . . .
H114 H 0.426575 0.602671 0.263507 0.057 Uiso 1 1 calc R U . . .
C115 C 0.6420(7) 0.6225(3) 0.4093(4) 0.0384(18) Uani 1 1 d . . . . .
C116 C 0.6734(8) 0.6769(3) 0.4088(5) 0.050(2) Uani 1 1 d . . . . .
H116 H 0.680784 0.694791 0.369059 0.060 Uiso 1 1 calc R U . . .
C117 C 0.6940(8) 0.7053(4) 0.4665(5) 0.053(2) Uani 1 1 d . . . . .
H117 H 0.716055 0.741695 0.464089 0.064 Uiso 1 1 calc R U . . .
C118 C 0.6836(8) 0.6826(4) 0.5242(5) 0.057(2) Uani 1 1 d . . . . .
H118 H 0.698495 0.702212 0.562270 0.068 Uiso 1 1 calc R U . . .
C119 C 0.6490(10) 0.6278(4) 0.5264(6) 0.064(3) Uani 1 1 d . . . . .
H119 H 0.639953 0.610156 0.566279 0.077 Uiso 1 1 calc R U . . .
C120 C 0.6292(8) 0.6012(3) 0.4703(4) 0.045(2) Uani 1 1 d . . . . .
H120 H 0.604746 0.565161 0.473116 0.054 Uiso 1 1 calc R U . . .
C420 C 0.2986(19) 0.6500(6) 0.5258(8) 0.051(3) Uani 0.5 1 d . . P G 1
H42A H 0.239720 0.622852 0.514531 0.076 Uiso 0.5 1 calc R U P G 1
H42B H 0.322796 0.645470 0.570567 0.076 Uiso 0.5 1 calc R U P G 1
H42C H 0.367824 0.646235 0.498232 0.076 Uiso 0.5 1 calc R U P G 1
C421 C 0.3732(18) 0.6962(7) 0.5177(8) 0.051(3) Uani 0.5 1 d . . P G 2
H42D H 0.397552 0.670434 0.485238 0.076 Uiso 0.5 1 calc R U P G 2
H42E H 0.400375 0.684140 0.559924 0.076 Uiso 0.5 1 calc R U P G 2
H42F H 0.408362 0.730913 0.508290 0.076 Uiso 0.5 1 calc R U P G 2
B1 B 0.3768(8) 0.5885(4) 0.8430(5) 0.043(2) Uani 1 1 d . . . . .
B2 B 0.6276(8) 0.5865(4) 0.3449(4) 0.037(2) Uani 1 1 d . . . . .
Mo1 Mo 0.21889(5) 0.83105(2) 0.42649(3) 0.03621(15) Uani 1 1 d . . . . .
Mo2 Mo 0.20999(5) 0.33135(2) 0.06866(2) 0.03365(15) Uani 1 1 d . . . . .
N1 N 0.0458(7) 0.8447(3) 0.4771(4) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.0437(7) 0.8233(3) 0.3750(4) 0.0505(18) Uani 1 1 d . . . . .
N3 N 0.0397(7) 0.3424(2) 0.0111(4) 0.0473(19) Uani 1 1 d . . . . .
N4 N 0.0300(6) 0.3231(3) 0.1155(3) 0.0432(16) Uani 1 1 d . . . . .
P1 P 0.3184(3) 0.79723(8) 0.33161(10) 0.0502(6) Uani 1 1 d . . . . .
P2 P 0.1954(2) 0.73343(7) 0.44501(11) 0.0449(5) Uani 1 1 d . . . . .
P3 P 0.3145(2) 0.86351(7) 0.52322(9) 0.0368(5) Uani 1 1 d . . . . .
P4 P 0.2067(3) 0.92886(7) 0.40492(11) 0.0480(6) Uani 1 1 d . . . . .
P5 P 0.1924(2) 0.42939(7) 0.08508(11) 0.0371(5) Uani 1 1 d . . . . .
P6 P 0.3096(2) 0.36180(7) -0.02744(9) 0.0423(5) Uani 1 1 d . . . . .
P7 P 0.3081(2) 0.30167(8) 0.16643(9) 0.0371(5) Uani 1 1 d . . . . .
P8 P 0.1929(3) 0.23291(8) 0.05442(11) 0.0562(7) Uani 1 1 d . . . . .
C27 C 0.263(3) 0.2010(9) -0.0236(11) 0.054(3) Uani 0.55 1 d . . P B 1
H27A H 0.207110 0.207203 -0.059684 0.065 Uiso 0.55 1 calc R U P B 1
H27B H 0.336735 0.220360 -0.033288 0.065 Uiso 0.55 1 calc R U P B 1
C28 C 0.2910(18) 0.1414(6) -0.0210(8) 0.054(3) Uani 0.55 1 d . . P B 1
H28A H 0.347985 0.134531 0.013632 0.081 Uiso 0.55 1 calc R U P B 1
H28B H 0.324975 0.130139 -0.061749 0.081 Uiso 0.55 1 calc R U P B 1
H28C H 0.218065 0.121337 -0.013083 0.081 Uiso 0.55 1 calc R U P B 1
C27B C 0.222(3) 0.1992(12) -0.0138(14) 0.054(3) Uani 0.45 1 d . . P B 2
H27C H 0.186745 0.163256 -0.011641 0.065 Uiso 0.45 1 calc R U P B 2
H27D H 0.186702 0.218061 -0.050747 0.065 Uiso 0.45 1 calc R U P B 2
C28B C 0.350(2) 0.1945(7) -0.0227(9) 0.054(3) Uani 0.45 1 d . . P B 2
H28D H 0.383678 0.229840 -0.030632 0.081 Uiso 0.45 1 calc R U P B 2
H28E H 0.365963 0.171366 -0.059283 0.081 Uiso 0.45 1 calc R U P B 2
H28F H 0.386362 0.179343 0.015881 0.081 Uiso 0.45 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 '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
C5 C4 P3 108.7(6) . . ?
C4 C5 P4 110.8(7) . . ?
C8 C7 P4 117.6(8) . . ?
C10 C9 P4 117.1(8) . . ?
C12 C11 P3 115.7(5) . . ?
C14 C13 P3 117.1(7) . . ?
C17 C16 P6 107.6(6) . . ?
C16 C17 P5 111.8(6) . . ?
C20 C19 P5 106.7(15) . . ?
C20B C19B P5 141(2) . . ?
C22 C21 P5 119.0(6) . . ?
C24 C23 P6 114.4(7) . . ?
C26 C25 P6 117.6(6) . . ?
C32 C31 P8 111.3(8) . . ?
C31 C32 P7 108.2(7) . . ?
C35 C34 P7 116.5(7) . . ?
C37 C36 P7 117.1(7) . . ?
C39 C38 P8 117.8(13) . . ?
C39B C38B P8 110(2) . . ?
C420 C41 P2 130.1(11) . . ?
C421 C41 P2 111.3(9) . . ?
C45 C44 P2 110.1(11) . . ?
C44 C45 P1 108.6(12) . . ?
C45B C44B P2 107.6(12) . . ?
C44B C45B P1 112.5(12) . . ?
C48 C47 P1 113.9(8) . . ?
C50 C49 P1 116.8(7) . . ?
C52 C51 P2 122.2(8) . . ?
N3 C54 N4 117.1(8) . . ?
N3 C56 C58 115.3(11) . . ?
N3 C56 C57 110.3(9) . . ?
C58 C56 C57 100.7(11) . . ?
N3 C56 C57B 112.9(9) . . ?
C58 C56 C57B 121.8(12) . . ?
N4 C59 C60 114.7(9) . . ?
N4 C59 C61 111.8(7) . . ?
C60 C59 C61 109.8(9) . . ?
N2 C63 N1 115.2(9) . . ?
N1 C65 C66 112.0(8) . . ?
N1 C65 C67 110.5(9) . . ?
C66 C65 C67 107.8(9) . . ?
N2 C68 C70 112.6(9) . . ?
N2 C68 C69 111.2(7) . . ?
C70 C68 C69 110.2(9) . . ?
C76 C71 C72 113.8(10) . . ?
C76 C71 B1 127.1(13) . . ?
C72 C71 B1 119.1(11) . . ?
C73 C72 C71 121.9(13) . . ?
C74 C73 C72 122.3(15) . . ?
C73 C74 C75 117.8(10) . . ?
C74 C75 C76 120.7(13) . . ?
C71 C76 C75 123.5(15) . . ?
C83 C78 C79 113.0(10) . . ?
C83 C78 B1 123.7(8) . . ?
C79 C78 B1 123.3(8) . . ?
C80 C79 C78 121.5(9) . . ?
C81 C80 C79 122.5(9) . . ?
C80 C81 C82 118.4(11) . . ?
C83 C82 C81 116.8(9) . . ?
C82 C83 C78 127.7(9) . . ?
C89 C84 C85 114.3(8) . . ?
C89 C84 B1 120.3(9) . . ?
C85 C84 B1 125.0(8) . . ?
C84 C85 C86 121.9(10) . . ?
C87 C86 C85 123.0(12) . . ?
C86 C87 C88 115.7(9) . . ?
C89 C88 C87 120.1(13) . . ?
C88 C89 C84 125.0(13) . . ?
C91 C90 C95 116.1(8) . . ?
C91 C90 B1 119.7(8) . . ?
C95 C90 B1 124.2(7) . . ?
C90 C91 C92 119.3(11) . . ?
C93 C92 C91 121.3(10) . . ?
C92 C93 C94 118.5(10) . . ?
C95 C94 C93 121.7(12) . . ?
C94 C95 C90 123.1(9) . . ?
C101 C96 C97 114.3(7) . . ?
C101 C96 B2 125.9(8) . . ?
C97 C96 B2 119.7(7) . . ?
C98 C97 C96 122.7(8) . . ?
C99 C98 C97 119.9(9) . . ?
C98 C99 C100 120.9(8) . . ?
C99 C100 C101 118.3(8) . . ?
C100 C101 C96 123.9(9) . . ?
C104 C103 C108 116.2(8) . . ?
C104 C103 B2 120.2(9) . . ?
C108 C103 B2 123.1(8) . . ?
C105 C104 C103 122.0(13) . . ?
C106 C105 C104 120.7(12) . . ?
C105 C106 C107 120.4(10) . . ?
C106 C107 C108 119.0(13) . . ?
C107 C108 C103 121.7(10) . . ?
C110 C109 C114 114.1(8) . . ?
C110 C109 B2 121.2(8) . . ?
C114 C109 B2 124.7(7) . . ?
C111 C110 C109 122.7(9) . . ?
C112 C111 C110 119.1(9) . . ?
C113 C112 C111 120.7(9) . . ?
C112 C113 C114 120.6(11) . . ?
C113 C114 C109 122.7(9) . . ?
C120 C115 C116 114.1(8) . . ?
C120 C115 B2 122.3(7) . . ?
C116 C115 B2 123.6(7) . . ?
C115 C116 C117 121.3(8) . . ?
C118 C117 C116 122.4(9) . . ?
C117 C118 C119 117.6(10) . . ?
C120 C119 C118 118.9(9) . . ?
C119 C120 C115 125.6(8) . . ?
C78 B1 C90 111.4(7) . . ?
C78 B1 C84 110.5(7) . . ?
C90 B1 C84 109.6(7) . . ?
C78 B1 C71 107.2(8) . . ?
C90 B1 C71 109.4(8) . . ?
C84 B1 C71 108.6(7) . . ?
C109 B2 C115 111.5(7) . . ?
C109 B2 C96 109.3(6) . . ?
C115 B2 C96 107.8(6) . . ?
C109 B2 C103 107.9(6) . . ?
C115 B2 C103 110.3(7) . . ?
C96 B2 C103 110.1(7) . . ?
N2 Mo1 N1 58.5(3) . . ?
N2 Mo1 P3 144.2(2) . . ?
N1 Mo1 P3 86.5(2) . . ?
N2 Mo1 P1 89.3(2) . . ?
N1 Mo1 P1 147.2(2) . . ?
P3 Mo1 P1 126.20(9) . . ?
N2 Mo1 P2 83.96(18) . . ?
N1 Mo1 P2 89.04(18) . . ?
P3 Mo1 P2 104.37(7) . . ?
P1 Mo1 P2 80.44(8) . . ?
N2 Mo1 P4 87.28(18) . . ?
N1 Mo1 P4 83.61(18) . . ?
P3 Mo1 P4 80.99(7) . . ?
P1 Mo1 P4 102.76(8) . . ?
P2 Mo1 P4 170.66(9) . . ?
N4 Mo2 N3 59.1(3) . . ?
N4 Mo2 P6 143.66(18) . . ?
N3 Mo2 P6 85.3(2) . . ?
N4 Mo2 P7 90.67(18) . . ?
N3 Mo2 P7 149.1(2) . . ?
P6 Mo2 P7 125.43(8) . . ?
N4 Mo2 P5 87.64(18) . . ?
N3 Mo2 P5 83.34(16) . . ?
P6 Mo2 P5 80.85(7) . . ?
P7 Mo2 P5 102.90(7) . . ?
N4 Mo2 P8 83.80(19) . . ?
N3 Mo2 P8 89.67(16) . . ?
P6 Mo2 P8 104.40(8) . . ?
P7 Mo2 P8 80.26(8) . . ?
P5 Mo2 P8 170.93(9) . . ?
C63 N1 C65 123.4(9) . . ?
C63 N1 Mo1 91.5(5) . . ?
C65 N1 Mo1 144.5(7) . . ?
C63 N2 C68 122.3(8) . . ?
C63 N2 Mo1 94.7(6) . . ?
C68 N2 Mo1 142.9(7) . . ?
C54 N3 C56 119.2(9) . . ?
C54 N3 Mo2 92.3(5) . . ?
C56 N3 Mo2 147.2(8) . . ?
C54 N4 C59 124.2(8) . . ?
C54 N4 Mo2 91.4(6) . . ?
C59 N4 Mo2 144.5(5) . . ?
C45B P1 C47 90.0(9) . . ?
C45B P1 C49 109.1(7) . . ?
C47 P1 C49 102.9(5) . . ?
C47 P1 C45 110.4(8) . . ?
C49 P1 C45 97.6(7) . . ?
C45B P1 Mo1 111.3(8) . . ?
C47 P1 Mo1 119.0(4) . . ?
C49 P1 Mo1 120.3(3) . . ?
C45 P1 Mo1 104.6(7) . . ?
C51 P2 C44 91.6(8) . . ?
C51 P2 C41 103.5(5) . . ?
C44 P2 C41 107.1(7) . . ?
C51 P2 C44B 112.2(7) . . ?
C41 P2 C44B 94.2(7) . . ?
C51 P2 Mo1 116.4(3) . . ?
C44 P2 Mo1 111.1(7) . . ?
C41 P2 Mo1 122.6(4) . . ?
C44B P2 Mo1 105.9(6) . . ?
C13 P3 C11 102.0(4) . . ?
C13 P3 C4 105.0(4) . . ?
C11 P3 C4 100.3(4) . . ?
C13 P3 Mo1 119.4(3) . . ?
C11 P3 Mo1 120.3(2) . . ?
C4 P3 Mo1 107.4(3) . . ?
C7 P4 C9 100.7(5) . . ?
C7 P4 C5 102.3(5) . . ?
C9 P4 C5 106.9(4) . . ?
C7 P4 Mo1 118.6(3) . . ?
C9 P4 Mo1 119.9(4) . . ?
C5 P4 Mo1 106.8(3) . . ?
C19B P5 C17 94.8(9) . . ?
C19B P5 C21 111.7(10) . . ?
C17 P5 C21 103.1(4) . . ?
C17 P5 C19 109.5(6) . . ?
C21 P5 C19 97.4(7) . . ?
C19B P5 Mo2 116.4(9) . . ?
C17 P5 Mo2 107.9(3) . . ?
C21 P5 Mo2 118.9(3) . . ?
C19 P5 Mo2 118.7(6) . . ?
C25 P6 C16 100.9(5) . . ?
C25 P6 C23 102.0(4) . . ?
C16 P6 C23 104.8(4) . . ?
C25 P6 Mo2 119.9(3) . . ?
C16 P6 Mo2 107.4(4) . . ?
C23 P6 Mo2 119.4(3) . . ?
C34 P7 C36 102.3(4) . . ?
C34 P7 C32 104.0(6) . . ?
C36 P7 C32 100.6(4) . . ?
C34 P7 Mo2 117.9(3) . . ?
C36 P7 Mo2 120.8(3) . . ?
C32 P7 Mo2 108.7(3) . . ?
C38B P8 C27B 93.9(18) . . ?
C38B P8 C31 84.4(14) . . ?
C27B P8 C31 105.7(12) . . ?
C31 P8 C38 104.6(7) . . ?
C31 P8 C27 101.1(10) . . ?
C38 P8 C27 110.6(10) . . ?
C38B P8 Mo2 130.4(16) . . ?
C27B P8 Mo2 125.5(10) . . ?
C31 P8 Mo2 108.4(3) . . ?
C38 P8 Mo2 112.8(5) . . ?
C27 P8 Mo2 117.8(7) . . ?
C28 C27 P8 116.7(14) . . ?
C28B C27B P8 110(2) . . ?
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
C4 C5 1.506(12) . ?
C4 P3 1.852(8) . ?
C5 P4 1.872(9) . ?
C7 C8 1.535(12) . ?
C7 P4 1.825(13) . ?
C9 C10 1.556(11) . ?
C9 P4 1.836(12) . ?
C11 C12 1.520(12) . ?
C11 P3 1.839(9) . ?
C13 C14 1.553(13) . ?
C13 P3 1.828(8) . ?
C16 C17 1.547(12) . ?
C16 P6 1.861(9) . ?
C17 P5 1.818(9) . ?
C19 C20 1.54(2) . ?
C19 P5 1.959(19) . ?
C19B C20B 1.46(3) . ?
C19B P5 1.72(3) . ?
C21 C22 1.508(11) . ?
C21 P5 1.847(8) . ?
C23 C24 1.537(12) . ?
C23 P6 1.871(9) . ?
C25 C26 1.505(15) . ?
C25 P6 1.799(11) . ?
C31 C32 1.543(14) . ?
C31 P8 1.807(11) . ?
C32 P7 1.860(10) . ?
C34 C35 1.517(16) . ?
C34 P7 1.814(11) . ?
C36 C37 1.528(10) . ?
C36 P7 1.853(8) . ?
C38 C39 1.516(18) . ?
C38 P8 1.981(18) . ?
C38B C39B 1.56(5) . ?
C38B P8 1.58(4) . ?
C41 C420 1.402(19) . ?
C41 C421 1.41(2) . ?
C41 P2 1.825(10) . ?
C44 C45 1.57(2) . ?
C44 P2 1.817(19) . ?
C45 P1 1.92(2) . ?
C44B C45B 1.54(2) . ?
C44B P2 1.92(2) . ?
C45B P1 1.77(2) . ?
C47 C48 1.52(2) . ?
C47 P1 1.833(14) . ?
C49 C50 1.506(13) . ?
C49 P1 1.852(8) . ?
C51 C52 1.559(15) . ?
C51 P2 1.813(12) . ?
C54 N3 1.292(12) . ?
C54 N4 1.337(10) . ?
C56 N3 1.465(12) . ?
C56 C58 1.490(17) . ?
C56 C57 1.56(2) . ?
C56 C57B 1.63(2) . ?
C59 N4 1.442(12) . ?
C59 C60 1.524(13) . ?
C59 C61 1.534(12) . ?
C63 N2 1.250(11) . ?
C63 N1 1.360(12) . ?
C65 N1 1.462(12) . ?
C65 C66 1.558(15) . ?
C65 C67 1.587(14) . ?
C68 N2 1.504(12) . ?
C68 C70 1.515(16) . ?
C68 C69 1.514(12) . ?
C71 C76 1.363(19) . ?
C71 C72 1.41(2) . ?
C71 B1 1.673(13) . ?
C72 C73 1.394(13) . ?
C73 C74 1.336(19) . ?
C74 C75 1.35(2) . ?
C75 C76 1.409(13) . ?
C78 C83 1.399(13) . ?
C78 C79 1.423(13) . ?
C78 B1 1.588(16) . ?
C79 C80 1.401(15) . ?
C80 C81 1.355(13) . ?
C81 C82 1.445(13) . ?
C82 C83 1.362(15) . ?
C84 C89 1.379(13) . ?
C84 C85 1.387(15) . ?
C84 B1 1.641(11) . ?
C85 C86 1.391(12) . ?
C86 C87 1.36(2) . ?
C87 C88 1.41(2) . ?
C88 C89 1.364(15) . ?
C90 C91 1.402(12) . ?
C90 C95 1.400(13) . ?
C90 B1 1.638(12) . ?
C91 C92 1.465(15) . ?
C92 C93 1.354(19) . ?
C93 C94 1.367(17) . ?
C94 C95 1.371(12) . ?
C96 C101 1.394(11) . ?
C96 C97 1.409(13) . ?
C96 B2 1.648(12) . ?
C97 C98 1.401(12) . ?
C98 C99 1.341(13) . ?
C99 C100 1.389(14) . ?
C100 C101 1.393(12) . ?
C103 C104 1.397(14) . ?
C103 C108 1.422(13) . ?
C103 B2 1.658(11) . ?
C104 C105 1.378(14) . ?
C105 C106 1.37(2) . ?
C106 C107 1.384(19) . ?
C107 C108 1.399(13) . ?
C109 C110 1.427(12) . ?
C109 C114 1.431(12) . ?
C109 B2 1.622(11) . ?
C110 C111 1.388(13) . ?
C111 C112 1.385(17) . ?
C112 C113 1.360(17) . ?
C113 C114 1.368(13) . ?
C115 C120 1.391(11) . ?
C115 C116 1.413(12) . ?
C115 B2 1.632(13) . ?
C116 C117 1.420(14) . ?
C117 C118 1.342(14) . ?
C118 C119 1.435(15) . ?
C119 C120 1.369(15) . ?
Mo1 N2 2.254(8) . ?
Mo1 N1 2.256(8) . ?
Mo1 P3 2.428(2) . ?
Mo1 P1 2.441(2) . ?
Mo1 P2 2.500(2) . ?
Mo1 P4 2.505(2) . ?
Mo2 N4 2.272(7) . ?
Mo2 N3 2.278(7) . ?
Mo2 P6 2.435(2) . ?
Mo2 P7 2.4363(19) . ?
Mo2 P5 2.4981(19) . ?
Mo2 P8 2.501(2) . ?
P8 C27B 1.70(3) . ?
P8 C27 1.986(19) . ?
C27 C28 1.54(3) . ?
C27B C28B 1.46(4) . ?
