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#$Date: 2025-07-06 19:19:36 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718141.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_7718141
loop_
_publ_author_name
'Jimbo, Atsuhiro'
'Li, Chifeng'
'Yonesato, Kentaro'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Ligand-directed top-down synthesis of trivacant lacunary
 polyoxomolybdates from plenary Keggin-type
 [α-XMo₁₂O₄₀]³⁻ (X = P, As, V) in
 organic media.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8234
_journal_page_last               8240
_journal_paper_doi               10.1039/d5dt00252d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C84 H150 Mo18 N9 O68 V2'
_chemical_formula_weight         4202.92
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   37.1811(2)
_cell_length_b                   37.1811(2)
_cell_length_c                   52.7775(4)
_cell_measurement_reflns_used    91204
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.2430
_cell_measurement_theta_min      2.1830
_cell_volume                     63186.4(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            273576
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.191
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             24756
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 11317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         28637
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+123.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                26146
_reflns_number_total             28637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00252d2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7718136--7718141.cif.'
_cod_original_cell_volume        63186.4(8)
_cod_database_code               7718141
_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.
;
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.977
_oxdiff_exptl_absorpt_empirical_full_min 0.803
_oxdiff_exptl_absorpt_empirical_full_max 1.534
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
N1 N 0.3419(2) 0.4573(2) 0.47741(14) 0.0658(18) Uani 1 1 d . . . . .
C111 C 0.3561(2) 0.5003(3) 0.48806(16) 0.062(2) Uani 1 1 d . . . . .
H11B H 0.386251 0.513825 0.491676 0.075 Uiso 1 1 calc R U . . .
H11C H 0.352191 0.516971 0.474896 0.075 Uiso 1 1 calc R U . . .
C112 C 0.3341(3) 0.5012(3) 0.51182(18) 0.073(2) Uani 1 1 d . . . . .
H11D H 0.304142 0.489442 0.508304 0.087 Uiso 1 1 calc R U . . .
H11E H 0.337120 0.484118 0.525120 0.087 Uiso 1 1 calc R U . . .
C113 C 0.3521(4) 0.5444(4) 0.5208(2) 0.099(3) Uani 1 1 d . . . . .
H11F H 0.334458 0.545200 0.534564 0.119 Uiso 1 1 calc R U . . .
H11G H 0.351370 0.561657 0.506664 0.119 Uiso 1 1 calc R U . . .
C114 C 0.3958(4) 0.5633(6) 0.5302(3) 0.155(7) Uani 1 1 d . . . . .
H11H H 0.405535 0.591901 0.535763 0.232 Uiso 1 1 calc R U . . .
H11I H 0.396811 0.547012 0.544479 0.232 Uiso 1 1 calc R U . . .
H11J H 0.413749 0.563494 0.516536 0.232 Uiso 1 1 calc R U . . .
C121 C 0.2958(3) 0.4356(3) 0.46852(18) 0.070(2) Uani 1 1 d . . . . .
H12D H 0.288367 0.408003 0.461553 0.084 Uiso 1 1 calc R U . . .
H12E H 0.278070 0.430849 0.483580 0.084 Uiso 1 1 calc R U . . .
C122 C 0.2854(2) 0.4581(3) 0.44926(15) 0.060(2) Uani 1 1 d . . . . .
H12F H 0.304258 0.464884 0.434565 0.071 Uiso 1 1 calc R U . . .
H12G H 0.289775 0.484464 0.456597 0.071 Uiso 1 1 calc R U . . .
C123 C 0.2411(3) 0.4326(3) 0.44039(18) 0.072(2) Uani 1 1 d . . . . .
H12H H 0.233456 0.451402 0.431603 0.087 Uiso 1 1 calc R U . . .
H12I H 0.223030 0.421547 0.455511 0.087 Uiso 1 1 calc R U . . .
C124 C 0.2314(4) 0.3967(4) 0.4229(3) 0.140(6) Uani 1 1 d . . . . .
H12J H 0.201911 0.382432 0.418373 0.210 Uiso 1 1 calc R U . . .
H12K H 0.248278 0.407130 0.407508 0.210 Uiso 1 1 calc R U . . .
H12L H 0.237818 0.377177 0.431495 0.210 Uiso 1 1 calc R U . . .
C131 C 0.3699(3) 0.4641(3) 0.45498(17) 0.075(2) Uani 1 1 d D . . . .
H13B H 0.398954 0.478457 0.461143 0.090 Uiso 1 1 calc R U . . .
H13C H 0.367194 0.483154 0.443081 0.090 Uiso 1 1 calc R U . . .
C132 C 0.3628(4) 0.4262(4) 0.4402(2) 0.121(5) Uani 1 1 d D . . . .
H13D H 0.334137 0.411571 0.433447 0.146 Uiso 1 1 calc R U . . .
H13E H 0.366053 0.406836 0.451613 0.146 Uiso 1 1 calc R U . . .
C133 C 0.3939(6) 0.4385(7) 0.4181(3) 0.172(8) Uani 1 1 d D . . . .
H13F H 0.396427 0.414342 0.412699 0.206 Uiso 1 1 calc R U . . .
H13G H 0.421612 0.460978 0.423426 0.206 Uiso 1 1 calc R U . . .
C134 C 0.3772(9) 0.4537(8) 0.3956(4) 0.37(2) Uani 1 1 d D . . . .
H13H H 0.396482 0.461696 0.381286 0.562 Uiso 1 1 calc R U . . .
H13I H 0.349830 0.431145 0.390419 0.562 Uiso 1 1 calc R U . . .
H13J H 0.374921 0.477606 0.401106 0.562 Uiso 1 1 calc R U . . .
C141 C 0.3444(3) 0.4300(3) 0.49558(19) 0.080(3) Uani 1 1 d D U . . .
H14B H 0.335899 0.403174 0.487144 0.097 Uiso 1 1 calc R U . . .
H14C H 0.324002 0.424729 0.509168 0.097 Uiso 1 1 calc R U . . .
C142 C 0.3876(3) 0.4453(3) 0.5082(2) 0.093(3) Uani 1 1 d D U . . .
H14D H 0.409099 0.452837 0.494970 0.112 Uiso 1 1 calc R U . . .
H14E H 0.395234 0.470146 0.518694 0.112 Uiso 1 1 calc R U . . .
C143 C 0.3846(3) 0.4095(4) 0.5249(2) 0.112(4) Uani 1 1 d D U . . .
H14F H 0.366064 0.405287 0.539447 0.135 Uiso 1 1 calc R U . . .
H14G H 0.371842 0.383588 0.514832 0.135 Uiso 1 1 calc R U . . .
C144 C 0.4250(4) 0.4176(5) 0.5344(3) 0.163(6) Uani 1 1 d D U . . .
H14H H 0.421154 0.394094 0.544810 0.245 Uiso 1 1 calc R U . . .
H14I H 0.443262 0.421199 0.520119 0.245 Uiso 1 1 calc R U . . .
H14J H 0.437480 0.442910 0.544748 0.245 Uiso 1 1 calc R U . . .
Mo1B Mo 0.25127(2) 0.56508(2) 0.41924(2) 0.03806(13) Uani 1 1 d . . . . .
Mo2B Mo 0.34549(2) 0.57720(2) 0.42918(2) 0.03810(12) Uani 1 1 d . . . . .
Mo3B Mo 0.31965(2) 0.60826(2) 0.36424(2) 0.04008(13) Uani 1 1 d . . . . .
V1B V 0.333333 0.666667 0.42203(3) 0.0308(4) Uani 1 3 d S T P . .
O1B O 0.31397(12) 0.61696(13) 0.43173(7) 0.0343(9) Uani 1 1 d . . . . .
O2B O 0.333333 0.666667 0.38888(13) 0.0371(16) Uani 1 3 d S T P . .
O3B O 0.34378(14) 0.57374(14) 0.46116(9) 0.0449(11) Uani 1 1 d . . . . .
O4B O 0.23503(13) 0.60394(14) 0.42685(8) 0.0424(10) Uani 1 1 d . . . . .
O5B O 0.28618(14) 0.54170(13) 0.42327(8) 0.0433(10) Uani 1 1 d . . . . .
O6B O 0.26598(14) 0.57947(14) 0.38684(9) 0.0449(11) Uani 1 1 d . . . . .
O7B O 0.34112(13) 0.59255(14) 0.38873(8) 0.0416(10) Uani 1 1 d . . . . .
O8B O 0.36600(14) 0.65191(14) 0.35091(8) 0.0444(10) Uani 1 1 d . . . . .
O9B O 0.20475(15) 0.52148(15) 0.41779(10) 0.0575(13) Uani 1 1 d . . . . .
O10B O 0.36338(16) 0.54483(15) 0.42096(9) 0.0512(12) Uani 1 1 d . . . . .
O11B O 0.30547(16) 0.57099(15) 0.34182(9) 0.0540(12) Uani 1 1 d . . . . .
O12B O 0.2618(2) 0.56002(17) 0.54090(10) 0.0691(16) Uani 1 1 d . . . . .
N1B N 0.25041(16) 0.56154(16) 0.46298(10) 0.0413(12) Uani 1 1 d . . . . .
C1B C 0.2635(2) 0.5958(2) 0.47772(14) 0.0476(16) Uani 1 1 d . . . . .
H1B H 0.270933 0.621440 0.469705 0.057 Uiso 1 1 calc R U . . .
C2B C 0.2666(2) 0.5952(2) 0.50311(12) 0.0448(15) Uani 1 1 d . . . . .
H2B H 0.275639 0.619861 0.512729 0.054 Uiso 1 1 calc R U . . .
C3B C 0.2563(2) 0.5575(2) 0.51515(13) 0.0485(17) Uani 1 1 d . . . . .
C4B C 0.2432(2) 0.5232(2) 0.50053(15) 0.0542(19) Uani 1 1 d . . . . .
H4B H 0.235899 0.497217 0.508034 0.065 Uiso 1 1 calc R U . . .
C5B C 0.2405(2) 0.5264(2) 0.47468(15) 0.0515(18) Uani 1 1 d . . . . .
H5B H 0.231026 0.502056 0.464739 0.062 Uiso 1 1 calc R U . . .
C6B C 0.2496(4) 0.5198(3) 0.55334(17) 0.092(3) Uani 1 1 d . . . . .
H6BA H 0.254438 0.524121 0.571623 0.138 Uiso 1 1 calc R U . . .
H6BB H 0.220130 0.500385 0.550180 0.138 Uiso 1 1 calc R U . . .
H6BC H 0.266275 0.508380 0.546434 0.138 Uiso 1 1 calc R U . . .
N2 N 0.0933(3) 0.3746(2) 0.47337(19) 0.097(3) Uani 1 1 d . U . . .
C211 C 0.1230(4) 0.4037(4) 0.4919(2) 0.115(4) Uani 1 1 d D U . . .
H21A H 0.150873 0.418095 0.484035 0.138 Uiso 1 1 calc R U . . .
H21B H 0.124245 0.387565 0.506478 0.138 Uiso 1 1 calc R U . . .
C212 C 0.1135(5) 0.4363(4) 0.5020(2) 0.125(4) Uani 1 1 d D U . . .
H21C H 0.120774 0.457815 0.488790 0.151 Uiso 1 1 calc R U . . .
H21D H 0.083314 0.423091 0.505163 0.151 Uiso 1 1 calc R U . . .
C213 C 0.1365(4) 0.4570(4) 0.5260(2) 0.122(4) Uani 1 1 d D U . . .
H21E H 0.166717 0.471331 0.522603 0.147 Uiso 1 1 calc R U . . .
H21F H 0.130249 0.435414 0.538946 0.147 Uiso 1 1 calc R U . . .
C214 C 0.1256(5) 0.4884(4) 0.5367(3) 0.143(5) Uani 1 1 d D U . . .
H21G H 0.141568 0.500559 0.552225 0.215 Uiso 1 1 calc R U . . .
H21H H 0.132362 0.510330 0.524201 0.215 Uiso 1 1 calc R U . . .
H21I H 0.095852 0.474372 0.540563 0.215 Uiso 1 1 calc R U . . .
C221 C 0.0525(4) 0.3503(4) 0.4832(2) 0.111(4) Uani 1 1 d D U . . .
H22A H 0.034735 0.330942 0.469837 0.134 Uiso 1 1 calc R U . . .
H22B H 0.041531 0.369015 0.487156 0.134 Uiso 1 1 calc R U . . .
C222 C 0.0484(3) 0.3251(4) 0.5069(2) 0.109(3) Uani 1 1 d D U . . .
H22C H 0.068215 0.343608 0.519821 0.130 Uiso 1 1 calc R U . . .
H22D H 0.055831 0.303677 0.502590 0.130 Uiso 1 1 calc R U . . .
C223 C 0.0043(4) 0.3037(4) 0.5180(2) 0.138(4) Uani 1 1 d D U . . .
H22E H -0.015580 0.292772 0.503717 0.165 Uiso 1 1 calc R U . . .
H22F H 0.000498 0.279466 0.527977 0.165 Uiso 1 1 calc R U . . .
C224 C -0.0074(5) 0.3283(6) 0.5342(3) 0.193(7) Uani 1 1 d D U . . .
H22G H -0.036126 0.310889 0.539957 0.289 Uiso 1 1 calc R U . . .
H22H H 0.011126 0.338539 0.548919 0.289 Uiso 1 1 calc R U . . .
H22I H -0.005028 0.351907 0.524545 0.289 Uiso 1 1 calc R U . . .
C231 C 0.0879(4) 0.3986(4) 0.4503(2) 0.118(4) Uani 1 1 d D U . . .
H23A H 0.064213 0.378201 0.440002 0.141 Uiso 1 1 calc R U . . .
H23B H 0.080327 0.418638 0.457175 0.141 Uiso 1 1 calc R U . . .
C232 C 0.1253(5) 0.4222(6) 0.4326(3) 0.185(6) Uani 1 1 d D U . . .
H23C H 0.139061 0.405609 0.430054 0.222 Uiso 1 1 calc R U . . .
H23D H 0.145526 0.448733 0.440719 0.222 Uiso 1 1 calc R U . . .
C233 C 0.1129(6) 0.4315(7) 0.4066(3) 0.202(6) Uani 1 1 d D U . . .
H23E H 0.106836 0.454551 0.408082 0.242 Uiso 1 1 calc R U . . .
H23F H 0.087722 0.406686 0.400134 0.242 Uiso 1 1 calc R U . . .
C234 C 0.1515(7) 0.4443(8) 0.3876(3) 0.261(9) Uani 1 1 d D U . . .
H23G H 0.144684 0.450482 0.370854 0.392 Uiso 1 1 calc R U . . .
H23H H 0.176140 0.468944 0.394251 0.392 Uiso 1 1 calc R U . . .
H23I H 0.157109 0.421287 0.386338 0.392 Uiso 1 1 calc R U . . .
C241 C 0.1108(3) 0.3487(3) 0.46620(17) 0.074(3) Uani 1 1 d D . . . .
H24A H 0.112217 0.334235 0.481600 0.089 Uiso 1 1 calc R U . . .
H24B H 0.139675 0.367196 0.460439 0.089 Uiso 1 1 calc R U . . .
C242 C 0.0884(3) 0.3161(3) 0.44575(15) 0.074(3) Uani 1 1 d D . . . .
H24C H 0.084859 0.329640 0.430521 0.089 Uiso 1 1 calc R U . . .
H24D H 0.060400 0.295373 0.451908 0.089 Uiso 1 1 calc R U . . .
C243 C 0.1128(3) 0.2939(3) 0.43852(18) 0.091(3) Uani 1 1 d D . . . .
H24E H 0.141485 0.314997 0.433664 0.109 Uiso 1 1 calc R U . . .
H24F H 0.114643 0.278904 0.453546 0.109 Uiso 1 1 calc R U . . .
C244 C 0.0931(3) 0.2634(4) 0.41696(18) 0.100(4) Uani 1 1 d D . . . .
H24G H 0.109801 0.250337 0.413216 0.151 Uiso 1 1 calc R U . . .
H24H H 0.064986 0.242019 0.421780 0.151 Uiso 1 1 calc R U . . .
H24I H 0.091840 0.278128 0.401888 0.151 Uiso 1 1 calc R U . . .
Mo1A Mo 0.21519(2) 0.24982(2) 0.57927(2) 0.04172(13) Uani 1 1 d . . . . .
Mo2A Mo 0.11628(2) 0.22766(2) 0.58903(2) 0.04330(14) Uani 1 1 d . . . . .
Mo3A Mo 0.09519(2) 0.31516(2) 0.58020(2) 0.03564(12) Uani 1 1 d . . . . .
Mo4A Mo 0.17127(2) 0.41311(2) 0.59250(2) 0.03266(11) Uani 1 1 d . . . . .
Mo5A Mo 0.28009(2) 0.43526(2) 0.58214(2) 0.03360(11) Uani 1 1 d . . . . .
Mo6A Mo 0.30093(2) 0.35770(2) 0.59181(2) 0.03798(12) Uani 1 1 d . . . . .
Mo7A Mo 0.24423(2) 0.32516(2) 0.52654(2) 0.03603(12) Uani 1 1 d . . . . .
Mo8A Mo 0.14131(2) 0.28982(2) 0.52584(2) 0.03663(12) Uani 1 1 d . . . . .
Mo9A Mo 0.20877(2) 0.39260(2) 0.52781(2) 0.03213(11) Uani 1 1 d . . . . .
V1A V 0.19655(3) 0.33299(3) 0.58445(2) 0.0298(2) Uani 1 1 d . . . . .
O1A O 0.18100(14) 0.28365(13) 0.59368(7) 0.0379(10) Uani 1 1 d . . . . .
O2A O 0.16259(12) 0.34734(11) 0.59449(7) 0.0294(8) Uani 1 1 d . . . . .
O3A O 0.24466(13) 0.36644(13) 0.59486(7) 0.0342(9) Uani 1 1 d . . . . .
O4A O 0.19715(12) 0.33442(12) 0.55136(7) 0.0319(9) Uani 1 1 d . . . . .
O5A O 0.11630(15) 0.22095(13) 0.62107(8) 0.0482(11) Uani 1 1 d . . . . .
O6A O 0.16445(13) 0.40989(14) 0.62462(8) 0.0384(10) Uani 1 1 d . . . . .
O7A O 0.30499(14) 0.36329(15) 0.62409(8) 0.0449(11) Uani 1 1 d . . . . .
O8A O 0.15791(16) 0.21189(14) 0.57933(8) 0.0473(11) Uani 1 1 d . . . . .
O9A O 0.09766(12) 0.26810(13) 0.59075(7) 0.0383(10) Uani 1 1 d . . . . .
O10A O 0.11388(12) 0.37262(14) 0.58235(7) 0.0381(10) Uani 1 1 d . . . . .
O11A O 0.23052(13) 0.43209(12) 0.59315(7) 0.0359(9) Uani 1 1 d . . . . .
O12A O 0.31801(13) 0.41574(13) 0.58313(8) 0.0392(10) Uani 1 1 d . . . . .
O13A O 0.26094(14) 0.29841(14) 0.59201(8) 0.0399(10) Uani 1 1 d . . . . .
O14A O 0.22002(15) 0.27093(14) 0.54810(7) 0.0417(10) Uani 1 1 d . . . . .
O15A O 0.12923(14) 0.25250(13) 0.55003(8) 0.0406(10) Uani 1 1 d . . . . .
O16A O 0.11129(13) 0.31186(14) 0.54868(7) 0.0402(10) Uani 1 1 d . . . . .
O17A O 0.18337(12) 0.40347(13) 0.55267(7) 0.0348(9) Uani 1 1 d . . . . .
O18A O 0.26069(13) 0.42062(13) 0.55056(8) 0.0373(9) Uani 1 1 d . . . . .
O19A O 0.27969(13) 0.34797(14) 0.55205(7) 0.0379(9) Uani 1 1 d . . . . .
O20A O 0.18625(13) 0.29012(13) 0.51179(8) 0.0392(10) Uani 1 1 d . . . . .
O21A O 0.16438(13) 0.34904(13) 0.51252(8) 0.0354(9) Uani 1 1 d . . . . .
O22A O 0.24520(12) 0.37052(13) 0.51281(7) 0.0358(9) Uani 1 1 d . . . . .
O23A O 0.23443(18) 0.21740(16) 0.57554(8) 0.0563(13) Uani 1 1 d . . . . .
O24A O 0.07295(16) 0.18436(14) 0.57956(8) 0.0523(12) Uani 1 1 d . . . . .
O25A O 0.04398(14) 0.29743(17) 0.57739(9) 0.0555(13) Uani 1 1 d . . . . .
O26A O 0.17118(14) 0.45778(14) 0.58499(8) 0.0419(10) Uani 1 1 d . . . . .
O27A O 0.31330(13) 0.48694(13) 0.58019(8) 0.0419(10) Uani 1 1 d . . . . .
O28A O 0.34539(14) 0.35792(15) 0.58314(8) 0.0456(11) Uani 1 1 d . . . . .
O29A O 0.27109(15) 0.31409(15) 0.50469(8) 0.0446(11) Uani 1 1 d . . . . .
O30A O 0.10424(15) 0.26546(14) 0.50328(8) 0.0469(11) Uani 1 1 d . . . . .
O31A O 0.22169(14) 0.43137(14) 0.50625(8) 0.0420(10) Uani 1 1 d . . . . .
O32A O 0.2057(3) 0.1883(3) 0.69514(13) 0.111(3) Uani 1 1 d . U . . .
O33A O 0.0677(2) 0.32067(19) 0.70018(10) 0.0684(16) Uani 1 1 d . . . . .
O34A O 0.3128(2) 0.4559(3) 0.70186(11) 0.092(2) Uani 1 1 d . . . . .
N1A N 0.2085(2) 0.23165(19) 0.62157(11) 0.0521(14) Uani 1 1 d . U . . .
N2A N 0.08675(17) 0.31742(16) 0.62303(9) 0.0388(12) Uani 1 1 d . . . . .
N3A N 0.29132(16) 0.44069(17) 0.62503(9) 0.0393(12) Uani 1 1 d . . . . .
C1A C 0.1802(3) 0.1928(2) 0.62904(14) 0.0571(19) Uani 1 1 d . U . . .
H1A H 0.161065 0.175007 0.616618 0.068 Uiso 1 1 calc R U . . .
C2A C 0.1766(3) 0.1769(3) 0.65279(14) 0.063(2) Uani 1 1 d . U . . .
H2A H 0.155262 0.149458 0.656715 0.076 Uiso 1 1 calc R U . . .
C3A C 0.2039(4) 0.2009(4) 0.67034(17) 0.099(3) Uani 1 1 d . U . . .
C4A C 0.2350(3) 0.2409(3) 0.66416(18) 0.090(3) Uani 1 1 d . U . . .
H4A H 0.254728 0.258396 0.676437 0.107 Uiso 1 1 calc R U . . .
C5A C 0.2364(3) 0.2541(3) 0.64010(15) 0.090(3) Uani 1 1 d . U . . .
H5A H 0.258283 0.281079 0.635804 0.108 Uiso 1 1 calc R U . . .
C6A C 0.1760(4) 0.1450(4) 0.7032(2) 0.124(4) Uani 1 1 d . U . . .
H6AA H 0.181318 0.141188 0.720879 0.185 Uiso 1 1 calc R U . . .
H6AB H 0.147521 0.139736 0.701492 0.185 Uiso 1 1 calc R U . . .
H6AC H 0.179579 0.125494 0.692432 0.185 Uiso 1 1 calc R U . . .
C7A C 0.0692(2) 0.3390(2) 0.63240(13) 0.0441(15) Uani 1 1 d . . . . .
H7A H 0.061697 0.353623 0.620728 0.053 Uiso 1 1 calc R U . . .
C8A C 0.0615(2) 0.3410(2) 0.65725(12) 0.0472(16) Uani 1 1 d . . . . .
H8A H 0.048654 0.356203 0.662772 0.057 Uiso 1 1 calc R U . . .
C9A C 0.0731(2) 0.3203(2) 0.67463(12) 0.0458(16) Uani 1 1 d . . . . .
C10A C 0.0925(3) 0.2999(3) 0.66563(12) 0.0561(19) Uani 1 1 d . . . . .
H10A H 0.102664 0.287456 0.677152 0.067 Uiso 1 1 calc R U . . .
C11A C 0.0973(2) 0.2973(2) 0.64030(12) 0.0476(17) Uani 1 1 d . . . . .
H11A H 0.108507 0.280791 0.634462 0.057 Uiso 1 1 calc R U . . .
C12A C 0.0495(3) 0.3429(3) 0.70980(15) 0.075(3) Uani 1 1 d . . . . .
H12A H 0.047684 0.340334 0.728295 0.112 Uiso 1 1 calc R U . . .
H12B H 0.066562 0.372283 0.705158 0.112 Uiso 1 1 calc R U . . .
H12C H 0.021603 0.331798 0.702679 0.112 Uiso 1 1 calc R U . . .
C13A C 0.3294(2) 0.4585(2) 0.63394(14) 0.0455(16) Uani 1 1 d . . . . .
H13A H 0.351488 0.467304 0.622139 0.055 Uiso 1 1 calc R U . . .
C14A C 0.3393(2) 0.4652(2) 0.65968(14) 0.0496(17) Uani 1 1 d . . . . .
H14A H 0.367390 0.479417 0.665250 0.059 Uiso 1 1 calc R U . . .
C15A C 0.3070(3) 0.4504(3) 0.67659(13) 0.057(2) Uani 1 1 d . . . . .
C16A C 0.2672(3) 0.4315(3) 0.66790(13) 0.075(3) Uani 1 1 d . . . . .
H16A H 0.244612 0.420807 0.679497 0.090 Uiso 1 1 calc R U . . .
C17A C 0.2598(2) 0.4278(3) 0.64215(12) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.232023 0.416030 0.636197 0.075 Uiso 1 1 calc R U . . .
C18A C 0.3547(3) 0.4752(4) 0.71111(15) 0.095(4) Uani 1 1 d . . . . .
H18A H 0.354591 0.477327 0.729612 0.143 Uiso 1 1 calc R U . . .
H18B H 0.367078 0.458331 0.706261 0.143 Uiso 1 1 calc R U . . .
H18C H 0.370879 0.503000 0.703762 0.143 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
C141 N1 C131 111.0(7) . . ?
C141 N1 C111 112.6(7) . . ?
C131 N1 C111 105.4(6) . . ?
C141 N1 C121 106.3(6) . . ?
C131 N1 C121 109.8(7) . . ?
C111 N1 C121 111.8(6) . . ?
C112 C111 N1 115.1(6) . . ?
C112 C111 H11B 108.5 . . ?
N1 C111 H11B 108.5 . . ?
C112 C111 H11C 108.5 . . ?
N1 C111 H11C 108.5 . . ?
H11B C111 H11C 107.5 . . ?
C113 C112 C111 109.6(8) . . ?
C113 C112 H11D 109.8 . . ?
C111 C112 H11D 109.8 . . ?
C113 C112 H11E 109.8 . . ?
C111 C112 H11E 109.8 . . ?
H11D C112 H11E 108.2 . . ?
C112 C113 C114 114.3(12) . . ?
C112 C113 H11F 108.7 . . ?
C114 C113 H11F 108.7 . . ?
C112 C113 H11G 108.7 . . ?
C114 C113 H11G 108.7 . . ?
H11F C113 H11G 107.6 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C122 C121 N1 116.3(6) . . ?
C122 C121 H12D 108.2 . . ?
N1 C121 H12D 108.2 . . ?
C122 C121 H12E 108.2 . . ?
N1 C121 H12E 108.2 . . ?
H12D C121 H12E 107.4 . . ?
C121 C122 C123 111.7(7) . . ?
C121 C122 H12F 109.3 . . ?
C123 C122 H12F 109.3 . . ?
C121 C122 H12G 109.3 . . ?
C123 C122 H12G 109.3 . . ?
H12F C122 H12G 107.9 . . ?
C122 C123 C124 116.5(9) . . ?
C122 C123 H12H 108.2 . . ?
C124 C123 H12H 108.2 . . ?
C122 C123 H12I 108.2 . . ?
C124 C123 H12I 108.2 . . ?
H12H C123 H12I 107.3 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
N1 C131 C132 117.6(8) . . ?
N1 C131 H13B 107.9 . . ?
C132 C131 H13B 107.9 . . ?
N1 C131 H13C 107.9 . . ?
C132 C131 H13C 107.9 . . ?
H13B C131 H13C 107.2 . . ?
C131 C132 C133 111.0(10) . . ?
C131 C132 H13D 109.4 . . ?
C133 C132 H13D 109.4 . . ?
C131 C132 H13E 109.4 . . ?
C133 C132 H13E 109.4 . . ?
H13D C132 H13E 108.0 . . ?
C132 C133 C134 107.9(12) . . ?
C132 C133 H13F 110.1 . . ?
C134 C133 H13F 110.1 . . ?
C132 C133 H13G 110.1 . . ?
C134 C133 H13G 110.1 . . ?
H13F C133 H13G 108.4 . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
H13H C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?
N1 C141 C142 116.6(7) . . ?
N1 C141 H14B 108.1 . . ?
C142 C141 H14B 108.1 . . ?
N1 C141 H14C 108.1 . . ?
C142 C141 H14C 108.1 . . ?
H14B C141 H14C 107.3 . . ?
C143 C142 C141 108.1(7) . . ?
C143 C142 H14D 110.1 . . ?
C141 C142 H14D 110.1 . . ?
C143 C142 H14E 110.1 . . ?
C141 C142 H14E 110.1 . . ?
H14D C142 H14E 108.4 . . ?
C144 C143 C142 113.1(9) . . ?
C144 C143 H14F 109.0 . . ?
C142 C143 H14F 109.0 . . ?
C144 C143 H14G 109.0 . . ?
C142 C143 H14G 109.0 . . ?
H14F C143 H14G 107.8 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14H C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
O9B Mo1B O6B 104.9(2) . . ?
O9B Mo1B O4B 100.4(2) . . ?
O6B Mo1B O4B 98.2(2) . . ?
O9B Mo1B O5B 100.0(2) . . ?
O6B Mo1B O5B 93.9(2) . . ?
O4B Mo1B O5B 152.7(2) . . ?
O9B Mo1B O1B 164.4(2) . . ?
O6B Mo1B O1B 89.60(17) . . ?
O4B Mo1B O1B 82.60(17) . . ?
O5B Mo1B O1B 73.06(17) . . ?
O9B Mo1B N1B 90.7(2) . . ?
O6B Mo1B N1B 164.3(2) . . ?
O4B Mo1B N1B 80.13(19) . . ?
O5B Mo1B N1B 81.68(19) . . ?
O1B Mo1B N1B 74.69(16) . . ?
O3B Mo2B O10B 102.4(2) . . ?
O3B Mo2B O5B 97.0(2) . . ?
O10B Mo2B O5B 101.0(2) . . ?
O3B Mo2B O4B 97.0(2) . 2_665 ?
O10B Mo2B O4B 101.2(2) . 2_665 ?
O5B Mo2B O4B 150.49(18) . 2_665 ?
O3B Mo2B O7B 165.26(19) . . ?
O10B Mo2B O7B 92.36(19) . . ?
O5B Mo2B O7B 79.51(17) . . ?
O4B Mo2B O7B 80.40(17) 2_665 . ?
O3B Mo2B O1B 88.79(18) . . ?
O10B Mo2B O1B 167.3(2) . . ?
O5B Mo2B O1B 71.18(16) . . ?
O4B Mo2B O1B 83.27(16) 2_665 . ?
O7B Mo2B O1B 76.52(15) . . ?
O11B Mo3B O7B 104.4(2) . . ?
O11B Mo3B O8B 103.2(2) . . ?
O7B Mo3B O8B 101.3(2) . . ?
O11B Mo3B O8B 97.4(2) . 3_565 ?
O7B Mo3B O8B 153.05(18) . 3_565 ?
O8B Mo3B O8B 88.8(3) . 3_565 ?
O11B Mo3B O6B 98.7(2) . . ?
O7B Mo3B O6B 83.53(18) . . ?
O8B Mo3B O6B 155.48(19) . . ?
O8B Mo3B O6B 77.61(18) 3_565 . ?
O11B Mo3B O2B 167.0(2) . . ?
O7B Mo3B O2B 88.63(18) . . ?
O8B Mo3B O2B 73.71(17) . . ?
O8B Mo3B O2B 70.08(16) 3_565 . ?
O6B Mo3B O2B 82.46(15) . . ?
O1B V1B O1B 111.27(13) 3_565 2_665 ?
O1B V1B O1B 111.27(13) 3_565 . ?
O1B V1B O1B 111.27(13) 2_665 . ?
O1B V1B O2B 107.60(14) 3_565 . ?
O1B V1B O2B 107.60(14) 2_665 . ?
O1B V1B O2B 107.61(14) . . ?
V1B O1B Mo1B 122.6(2) . . ?
V1B O1B Mo2B 127.4(2) . . ?
Mo1B O1B Mo2B 94.24(15) . . ?
V1B O2B Mo3B 123.47(14) . 3_565 ?
V1B O2B Mo3B 123.47(14) . 2_665 ?
Mo3B O2B Mo3B 92.5(2) 3_565 2_665 ?
V1B O2B Mo3B 123.46(14) . . ?
Mo3B O2B Mo3B 92.5(2) 3_565 . ?
Mo3B O2B Mo3B 92.5(2) 2_665 . ?
Mo1B O4B Mo2B 164.0(3) . 3_565 ?
Mo1B O5B Mo2B 120.6(2) . . ?
Mo1B O6B Mo3B 139.8(2) . . ?
Mo3B O7B Mo2B 152.4(2) . . ?
Mo3B O8B Mo3B 123.7(2) . 2_665 ?
C3B O12B C6B 114.3(6) . . ?
C5B N1B C1B 116.8(6) . . ?
C5B N1B Mo1B 120.9(5) . . ?
C1B N1B Mo1B 122.0(4) . . ?
C2B C1B N1B 123.3(6) . . ?
C2B C1B H1B 118.3 . . ?
N1B C1B H1B 118.3 . . ?
C1B C2B C3B 118.8(6) . . ?
C1B C2B H2B 120.6 . . ?
C3B C2B H2B 120.6 . . ?
C4B C3B O12B 126.8(6) . . ?
C4B C3B C2B 118.1(6) . . ?
O12B C3B C2B 115.0(6) . . ?
C3B C4B C5B 119.3(6) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
N1B C5B C4B 123.6(7) . . ?
N1B C5B H5B 118.2 . . ?
C4B C5B H5B 118.2 . . ?
O12B C6B H6BA 109.5 . . ?
O12B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
O12B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C221 N2 C241 111.2(8) . . ?
C221 N2 C211 113.2(11) . . ?
C241 N2 C211 103.9(7) . . ?
C221 N2 C231 104.4(8) . . ?
C241 N2 C231 113.4(10) . . ?
C211 N2 C231 111.0(9) . . ?
N2 C211 C212 115.6(10) . . ?
N2 C211 H21A 108.4 . . ?
C212 C211 H21A 108.4 . . ?
N2 C211 H21B 108.4 . . ?
C212 C211 H21B 108.4 . . ?
H21A C211 H21B 107.4 . . ?
C213 C212 C211 113.8(9) . . ?
C213 C212 H21C 108.8 . . ?
C211 C212 H21C 108.8 . . ?
C213 C212 H21D 108.8 . . ?
C211 C212 H21D 108.8 . . ?
H21C C212 H21D 107.7 . . ?
C212 C213 C214 113.8(9) . . ?
C212 C213 H21E 108.8 . . ?
C214 C213 H21E 108.8 . . ?
C212 C213 H21F 108.8 . . ?
C214 C213 H21F 108.8 . . ?
H21E C213 H21F 107.7 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N2 C221 C222 116.2(9) . . ?
N2 C221 H22A 108.2 . . ?
C222 C221 H22A 108.2 . . ?
N2 C221 H22B 108.2 . . ?
C222 C221 H22B 108.2 . . ?
H22A C221 H22B 107.4 . . ?
C221 C222 C223 112.8(7) . . ?
C221 C222 H22C 109.0 . . ?
C223 C222 H22C 109.0 . . ?
C221 C222 H22D 109.0 . . ?
C223 C222 H22D 109.0 . . ?
H22C C222 H22D 107.8 . . ?
C224 C223 C222 118.2(11) . . ?
C224 C223 H22E 107.8 . . ?
C222 C223 H22E 107.8 . . ?
C224 C223 H22F 107.8 . . ?
C222 C223 H22F 107.8 . . ?
H22E C223 H22F 107.1 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C232 C231 N2 117.5(11) . . ?
C232 C231 H23A 107.9 . . ?
N2 C231 H23A 107.9 . . ?
C232 C231 H23B 107.9 . . ?
N2 C231 H23B 107.9 . . ?
H23A C231 H23B 107.2 . . ?
C231 C232 C233 112.7(11) . . ?
C231 C232 H23C 109.1 . . ?
C233 C232 H23C 109.1 . . ?
C231 C232 H23D 109.1 . . ?
C233 C232 H23D 109.1 . . ?
H23C C232 H23D 107.8 . . ?
C232 C233 C234 107.2(11) . . ?
C232 C233 H23E 110.3 . . ?
C234 C233 H23E 110.3 . . ?
C232 C233 H23F 110.3 . . ?
C234 C233 H23F 110.3 . . ?
H23E C233 H23F 108.5 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
N2 C241 C242 117.5(7) . . ?
N2 C241 H24A 107.9 . . ?
C242 C241 H24A 107.9 . . ?
N2 C241 H24B 107.9 . . ?
C242 C241 H24B 107.9 . . ?
H24A C241 H24B 107.2 . . ?
C241 C242 C243 111.3(6) . . ?
C241 C242 H24C 109.4 . . ?
C243 C242 H24C 109.4 . . ?
C241 C242 H24D 109.4 . . ?
C243 C242 H24D 109.4 . . ?
H24C C242 H24D 108.0 . . ?
C244 C243 C242 113.0(7) . . ?
C244 C243 H24E 109.0 . . ?
C242 C243 H24E 109.0 . . ?
C244 C243 H24F 109.0 . . ?
C242 C243 H24F 109.0 . . ?
H24E C243 H24F 107.8 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
O23A Mo1A O14A 102.7(2) . . ?
O23A Mo1A O8A 100.9(2) . . ?
O14A Mo1A O8A 99.1(2) . . ?
O23A Mo1A O13A 103.0(2) . . ?
O14A Mo1A O13A 93.6(2) . . ?
O8A Mo1A O13A 149.67(19) . . ?
O23A Mo1A N1A 85.8(2) . . ?
O14A Mo1A N1A 171.0(2) . . ?
O8A Mo1A N1A 82.1(2) . . ?
O13A Mo1A N1A 81.3(2) . . ?
O23A Mo1A O1A 165.0(2) . . ?
O14A Mo1A O1A 91.46(17) . . ?
O8A Mo1A O1A 71.53(17) . . ?
O13A Mo1A O1A 80.77(16) . . ?
N1A Mo1A O1A 80.45(18) . . ?
O24A Mo2A O5A 102.9(2) . . ?
O24A Mo2A O9A 102.2(2) . . ?
O5A Mo2A O9A 95.3(2) . . ?
O24A Mo2A O8A 99.0(2) . . ?
O5A Mo2A O8A 98.9(2) . . ?
O9A Mo2A O8A 151.00(18) . . ?
O24A Mo2A O15A 91.57(19) . . ?
O5A Mo2A O15A 165.27(19) . . ?
O9A Mo2A O15A 78.90(16) . . ?
O8A Mo2A O15A 81.00(17) . . ?
O24A Mo2A O1A 167.0(2) . . ?
O5A Mo2A O1A 87.10(18) . . ?
O9A Mo2A O1A 84.84(16) . . ?
O8A Mo2A O1A 70.89(17) . . ?
O15A Mo2A O1A 78.94(15) . . ?
O25A Mo3A O16A 104.0(2) . . ?
O25A Mo3A O9A 103.5(2) . . ?
O16A Mo3A O9A 92.16(19) . . ?
O25A Mo3A O10A 98.8(2) . . ?
O16A Mo3A O10A 100.73(19) . . ?
O9A Mo3A O10A 150.66(17) . . ?
O25A Mo3A N2A 87.3(2) . . ?
O16A Mo3A N2A 167.22(19) . . ?
O9A Mo3A N2A 79.24(18) . . ?
O10A Mo3A N2A 83.05(18) . . ?
O25A Mo3A O2A 163.6(2) . . ?
O16A Mo3A O2A 91.47(16) . . ?
O9A Mo3A O2A 80.77(15) . . ?
O10A Mo3A O2A 72.73(15) . . ?
N2A Mo3A O2A 77.92(17) . . ?
O26A Mo4A O6A 103.0(2) . . ?
O26A Mo4A O11A 101.73(19) . . ?
O6A Mo4A O11A 96.26(18) . . ?
O26A Mo4A O10A 98.7(2) . . ?
O6A Mo4A O10A 98.61(18) . . ?
O11A Mo4A O10A 151.22(17) . . ?
O26A Mo4A O17A 92.09(18) . . ?
O6A Mo4A O17A 164.65(18) . . ?
O11A Mo4A O17A 77.94(15) . . ?
O10A Mo4A O17A 81.30(15) . . ?
O26A Mo4A O2A 167.14(17) . . ?
O6A Mo4A O2A 86.74(17) . . ?
O11A Mo4A O2A 85.21(15) . . ?
O10A Mo4A O2A 71.25(16) . . ?
O17A Mo4A O2A 78.67(14) . . ?
O27A Mo5A O18A 104.1(2) . . ?
O27A Mo5A O11A 103.1(2) . . ?
O18A Mo5A O11A 92.03(18) . . ?
O27A Mo5A O12A 100.2(2) . . ?
O18A Mo5A O12A 100.03(18) . . ?
O11A Mo5A O12A 150.22(19) . . ?
O27A Mo5A N3A 87.9(2) . . ?
O18A Mo5A N3A 167.05(19) . . ?
O11A Mo5A N3A 80.21(17) . . ?
O12A Mo5A N3A 82.43(18) . . ?
O27A Mo5A O3A 164.32(18) . . ?
O18A Mo5A O3A 90.79(16) . . ?
O11A Mo5A O3A 80.96(16) . . ?
O12A Mo5A O3A 71.81(17) . . ?
N3A Mo5A O3A 77.82(17) . . ?
O28A Mo6A O7A 103.8(2) . . ?
O28A Mo6A O13A 101.3(2) . . ?
O7A Mo6A O13A 95.9(2) . . ?
O28A Mo6A O12A 98.7(2) . . ?
O7A Mo6A O12A 97.9(2) . . ?
O13A Mo6A O12A 152.20(17) . . ?
O28A Mo6A O19A 90.68(18) . . ?
O7A Mo6A O19A 165.37(19) . . ?
O13A Mo6A O19A 79.12(17) . . ?
O12A Mo6A O19A 81.47(17) . . ?
O28A Mo6A O3A 166.44(19) . . ?
O7A Mo6A O3A 86.80(17) . . ?
O13A Mo6A O3A 85.72(16) . . ?
O12A Mo6A O3A 71.16(17) . . ?
O19A Mo6A O3A 79.15(14) . . ?
O29A Mo7A O19A 104.1(2) . . ?
O29A Mo7A O22A 102.2(2) . . ?
O19A Mo7A O22A 101.16(19) . . ?
O29A Mo7A O20A 98.5(2) . . ?
O19A Mo7A O20A 153.10(18) . . ?
O22A Mo7A O20A 87.97(18) . . ?
O29A Mo7A O14A 99.1(2) . . ?
O19A Mo7A O14A 84.63(19) . . ?
O22A Mo7A O14A 155.76(18) . . ?
O20A Mo7A O14A 77.47(17) . . ?
O29A Mo7A O4A 169.50(18) . . ?
O19A Mo7A O4A 86.38(16) . . ?
O22A Mo7A O4A 75.92(16) . . ?
O20A Mo7A O4A 71.23(15) . . ?
O14A Mo7A O4A 81.04(15) . . ?
O30A Mo8A O15A 105.5(2) . . ?
O30A Mo8A O20A 102.4(2) . . ?
O15A Mo8A O20A 99.8(2) . . ?
O30A Mo8A O21A 97.17(19) . . ?
O15A Mo8A O21A 153.70(17) . . ?
O20A Mo8A O21A 87.92(18) . . ?
O30A Mo8A O16A 99.5(2) . . ?
O15A Mo8A O16A 85.11(18) . . ?
O20A Mo8A O16A 155.29(18) . . ?
O21A Mo8A O16A 78.05(17) . . ?
O30A Mo8A O4A 168.66(18) . . ?
O15A Mo8A O4A 85.85(16) . . ?
O20A Mo8A O4A 75.11(16) . . ?
O21A Mo8A O4A 71.81(15) . . ?
O16A Mo8A O4A 81.18(15) . . ?
O31A Mo9A O17A 104.9(2) . . ?
O31A Mo9A O21A 101.7(2) . . ?
O17A Mo9A O21A 100.42(18) . . ?
O31A Mo9A O18A 99.48(19) . . ?
O17A Mo9A O18A 85.68(17) . . ?
O21A Mo9A O18A 155.55(17) . . ?
O31A Mo9A O22A 96.7(2) . . ?
O17A Mo9A O22A 154.67(17) . . ?
O21A Mo9A O22A 87.67(17) . . ?
O18A Mo9A O22A 77.81(16) . . ?
O31A Mo9A O4A 168.26(18) . . ?
O17A Mo9A O4A 86.81(17) . . ?
O21A Mo9A O4A 75.35(16) . . ?
O18A Mo9A O4A 81.43(15) . . ?
O22A Mo9A O4A 71.94(16) . . ?
O3A V1A O2A 110.60(19) . . ?
O3A V1A O1A 111.6(2) . . ?
O2A V1A O1A 110.4(2) . . ?
O3A V1A O4A 108.16(19) . . ?
O2A V1A O4A 107.79(19) . . ?
O1A V1A O4A 108.20(18) . . ?
V1A O1A Mo2A 126.3(2) . . ?
V1A O1A Mo1A 120.7(2) . . ?
Mo2A O1A Mo1A 94.83(15) . . ?
V1A O2A Mo3A 121.81(19) . . ?
V1A O2A Mo4A 126.4(2) . . ?
Mo3A O2A Mo4A 94.31(14) . . ?
V1A O3A Mo6A 125.8(2) . . ?
V1A O3A Mo5A 122.0(2) . . ?
Mo6A O3A Mo5A 94.68(16) . . ?
V1A O4A Mo8A 124.2(2) . . ?
V1A O4A Mo9A 123.56(19) . . ?
Mo8A O4A Mo9A 92.17(13) . . ?
V1A O4A Mo7A 123.57(19) . . ?
Mo8A O4A Mo7A 92.16(13) . . ?
Mo9A O4A Mo7A 91.88(14) . . ?
Mo1A O8A Mo2A 122.7(2) . . ?
Mo3A O9A Mo2A 155.0(2) . . ?
Mo3A O10A Mo4A 121.6(2) . . ?
Mo5A O11A Mo4A 155.9(2) . . ?
Mo5A O12A Mo6A 122.3(2) . . ?
Mo1A O13A Mo6A 153.8(2) . . ?
Mo1A O14A Mo7A 145.5(2) . . ?
Mo8A O15A Mo2A 156.5(2) . . ?
Mo3A O16A Mo8A 146.3(2) . . ?
Mo9A O17A Mo4A 155.7(2) . . ?
Mo5A O18A Mo9A 146.1(2) . . ?
Mo7A O19A Mo6A 156.7(3) . . ?
Mo8A O20A Mo7A 121.5(2) . . ?
Mo9A O21A Mo8A 120.7(2) . . ?
Mo7A O22A Mo9A 120.3(2) . . ?
C3A O32A C6A 119.6(8) . . ?
C9A O33A C12A 118.9(6) . . ?
C15A O34A C18A 117.6(7) . . ?
C1A N1A C5A 113.1(7) . . ?
C1A N1A Mo1A 120.4(4) . . ?
C5A N1A Mo1A 125.2(6) . . ?
C11A N2A C7A 116.1(5) . . ?
C11A N2A Mo3A 124.1(4) . . ?
C7A N2A Mo3A 119.8(4) . . ?
C13A N3A C17A 117.4(6) . . ?
C13A N3A Mo5A 120.0(4) . . ?
C17A N3A Mo5A 122.4(4) . . ?
N1A C1A C2A 125.9(7) . . ?
N1A C1A H1A 117.1 . . ?
C2A C1A H1A 117.1 . . ?
C3A C2A C1A 118.1(8) . . ?
C3A C2A H2A 120.9 . . ?
C1A C2A H2A 120.9 . . ?
C2A C3A C4A 120.0(9) . . ?
C2A C3A O32A 124.9(9) . . ?
C4A C3A O32A 115.0(8) . . ?
C5A C4A C3A 117.9(9) . . ?
C5A C4A H4A 121.1 . . ?
C3A C4A H4A 121.1 . . ?
C4A C5A N1A 124.8(9) . . ?
C4A C5A H5A 117.6 . . ?
N1A C5A H5A 117.6 . . ?
O32A C6A H6AA 109.5 . . ?
O32A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
O32A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C8A C7A N2A 124.3(6) . . ?
C8A C7A H7A 117.9 . . ?
N2A C7A H7A 117.9 . . ?
C7A C8A C9A 118.3(6) . . ?
C7A C8A H8A 120.8 . . ?
C9A C8A H8A 120.8 . . ?
C10A C9A O33A 118.2(6) . . ?
C10A C9A C8A 118.2(6) . . ?
O33A C9A C8A 123.6(6) . . ?
C11A C10A C9A 120.4(6) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
N2A C11A C10A 122.6(6) . . ?
N2A C11A H11A 118.7 . . ?
C10A C11A H11A 118.7 . . ?
O33A C12A H12A 109.5 . . ?
O33A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
O33A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N3A C13A C14A 124.1(6) . . ?
N3A C13A H13A 117.9 . . ?
C14A C13A H13A 117.9 . . ?
C15A C14A C13A 117.3(6) . . ?
C15A C14A H14A 121.3 . . ?
C13A C14A H14A 121.3 . . ?
O34A C15A C16A 117.5(7) . . ?
O34A C15A C14A 122.7(7) . . ?
C16A C15A C14A 119.7(6) . . ?
C15A C16A C17A 119.6(7) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
N3A C17A C16A 121.6(7) . . ?
N3A C17A H17A 119.2 . . ?
C16A C17A H17A 119.2 . . ?
O34A C18A H18A 109.5 . . ?
O34A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O34A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
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
N1 C141 1.431(10) . ?
N1 C131 1.513(10) . ?
N1 C111 1.519(11) . ?
N1 C121 1.557(11) . ?
C111 C112 1.508(12) . ?
C111 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C112 C113 1.476(14) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C113 C114 1.498(16) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C121 C122 1.485(11) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 C123 1.506(12) . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.513(14) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C131 C132 1.515(10) . ?
C131 H13B 0.9900 . ?
C131 H13C 0.9900 . ?
C132 C133 1.541(12) . ?
C132 H13D 0.9900 . ?
C132 H13E 0.9900 . ?
C133 C134 1.567(13) . ?
C133 H13F 0.9900 . ?
C133 H13G 0.9900 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C141 C142 1.557(10) . ?
C141 H14B 0.9900 . ?
C141 H14C 0.9900 . ?
C142 C143 1.553(10) . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C143 C144 1.466(11) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
Mo1B O9B 1.680(5) . ?
Mo1B O6B 1.793(5) . ?
Mo1B O4B 1.867(4) . ?
Mo1B O5B 1.901(4) . ?
Mo1B O1B 2.257(4) . ?
Mo1B N1B 2.312(6) . ?
Mo2B O3B 1.691(5) . ?
Mo2B O10B 1.697(5) . ?
Mo2B O5B 1.947(5) . ?
Mo2B O4B 1.949(5) 2_665 ?
Mo2B O7B 2.237(4) . ?
Mo2B O1B 2.304(4) . ?
Mo3B O11B 1.694(5) . ?
Mo3B O7B 1.765(5) . ?
Mo3B O8B 1.817(5) . ?
Mo3B O8B 2.046(5) 3_565 ?
Mo3B O6B 2.101(5) . ?
Mo3B O2B 2.358(4) . ?
V1B O1B 1.693(4) 3_565 ?
V1B O1B 1.693(4) 2_665 ?
V1B O1B 1.693(4) . ?
V1B O2B 1.749(7) . ?
O12B C3B 1.370(9) . ?
O12B C6B 1.481(10) . ?
N1B C5B 1.319(8) . ?
N1B C1B 1.358(9) . ?
C1B C2B 1.346(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.406(9) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.356(10) . ?
C4B C5B 1.377(11) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
N2 C221 1.419(14) . ?
N2 C241 1.458(12) . ?
N2 C211 1.469(12) . ?
N2 C231 1.578(14) . ?
C211 C212 1.515(11) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.508(10) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.520(11) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C222 1.520(10) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.536(11) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.469(12) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 C232 1.534(12) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.540(12) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.615(13) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 C242 1.521(9) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.553(9) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.512(10) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
Mo1A O23A 1.693(5) . ?
Mo1A O14A 1.793(4) . ?
Mo1A O8A 1.877(5) . ?
Mo1A O13A 1.880(5) . ?
Mo1A N1A 2.309(6) . ?
Mo1A O1A 2.318(4) . ?
Mo2A O24A 1.686(4) . ?
Mo2A O5A 1.709(4) . ?
Mo2A O9A 1.947(5) . ?
Mo2A O8A 1.977(5) . ?
Mo2A O15A 2.208(4) . ?
Mo2A O1A 2.275(4) . ?
Mo3A O25A 1.681(5) . ?
Mo3A O16A 1.793(4) . ?
Mo3A O9A 1.881(4) . ?
Mo3A O10A 1.891(5) . ?
Mo3A N2A 2.290(5) . ?
Mo3A O2A 2.298(4) . ?
Mo4A O26A 1.709(4) . ?
Mo4A O6A 1.709(4) . ?
Mo4A O11A 1.949(4) . ?
Mo4A O10A 1.973(4) . ?
Mo4A O17A 2.216(4) . ?
Mo4A O2A 2.304(4) . ?
Mo5A O27A 1.690(4) . ?
Mo5A O18A 1.790(4) . ?
Mo5A O11A 1.879(4) . ?
Mo5A O12A 1.882(4) . ?
Mo5A N3A 2.292(5) . ?
Mo5A O3A 2.316(4) . ?
Mo6A O28A 1.712(5) . ?
Mo6A O7A 1.713(4) . ?
Mo6A O13A 1.948(5) . ?
Mo6A O12A 1.975(4) . ?
Mo6A O19A 2.207(4) . ?
Mo6A O3A 2.278(4) . ?
Mo7A O29A 1.705(4) . ?
Mo7A O19A 1.775(4) . ?
Mo7A O22A 1.819(4) . ?
Mo7A O20A 2.035(4) . ?
Mo7A O14A 2.087(4) . ?
Mo7A O4A 2.346(4) . ?
Mo8A O30A 1.700(4) . ?
Mo8A O15A 1.770(4) . ?
Mo8A O20A 1.823(4) . ?
Mo8A O21A 2.047(4) . ?
Mo8A O16A 2.070(4) . ?
Mo8A O4A 2.331(4) . ?
Mo9A O31A 1.706(4) . ?
Mo9A O17A 1.777(4) . ?
Mo9A O21A 1.823(4) . ?
Mo9A O18A 2.060(4) . ?
Mo9A O22A 2.061(4) . ?
Mo9A O4A 2.340(4) . ?
V1A O3A 1.681(4) . ?
V1A O2A 1.683(4) . ?
V1A O1A 1.696(4) . ?
V1A O4A 1.747(4) . ?
O32A C3A 1.403(11) . ?
O32A C6A 1.488(14) . ?
O33A C9A 1.365(8) . ?
O33A C12A 1.400(9) . ?
O34A C15A 1.350(8) . ?
O34A C18A 1.435(10) . ?
N1A C1A 1.353(10) . ?
N1A C5A 1.364(10) . ?
N2A C11A 1.355(8) . ?
N2A C7A 1.357(8) . ?
N3A C13A 1.313(8) . ?
N3A C17A 1.364(9) . ?
C1A C2A 1.364(10) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.334(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(14) . ?
C4A C5A 1.353(12) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.352(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.399(9) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.364(10) . ?
C10A C11A 1.359(9) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.398(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.373(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.362(11) . ?
C16A C17A 1.380(9) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C141 N1 C111 C112 -55.3(9) . . . . ?
C131 N1 C111 C112 -176.5(7) . . . . ?
C121 N1 C111 C112 64.3(9) . . . . ?
N1 C111 C112 C113 177.5(8) . . . . ?
C111 C112 C113 C114 -67.8(12) . . . . ?
C141 N1 C121 C122 -179.6(8) . . . . ?
C131 N1 C121 C122 -59.4(10) . . . . ?
C111 N1 C121 C122 57.1(10) . . . . ?
N1 C121 C122 C123 174.9(7) . . . . ?
C121 C122 C123 C124 -73.9(12) . . . . ?
C141 N1 C131 C132 58.2(12) . . . . ?
C111 N1 C131 C132 -179.6(9) . . . . ?
C121 N1 C131 C132 -59.1(11) . . . . ?
N1 C131 C132 C133 -180.0(10) . . . . ?
C131 C132 C133 C134 -81(2) . . . . ?
C131 N1 C141 C142 62.4(11) . . . . ?
C111 N1 C141 C142 -55.5(11) . . . . ?
C121 N1 C141 C142 -178.2(9) . . . . ?
N1 C141 C142 C143 -174.2(10) . . . . ?
C141 C142 C143 C144 170.5(13) . . . . ?
O1B V1B O1B Mo1B 62.2(4) 3_565 . . . ?
O1B V1B O1B Mo1B -173.14(17) 2_665 . . . ?
O2B V1B O1B Mo1B -55.5(2) . . . . ?
O1B V1B O1B Mo2B -171.01(13) 3_565 . . . ?
O1B V1B O1B Mo2B -46.3(4) 2_665 . . . ?
O2B V1B O1B Mo2B 71.3(2) . . . . ?
O1B V1B O2B Mo3B -9.79(14) 3_565 . . 3_565 ?
O1B V1B O2B Mo3B -129.79(14) 2_665 . . 3_565 ?
O1B V1B O2B Mo3B 110.21(14) . . . 3_565 ?
O1B V1B O2B Mo3B 110.21(14) 3_565 . . 2_665 ?
O1B V1B O2B Mo3B -9.79(14) 2_665 . . 2_665 ?
O1B V1B O2B Mo3B -129.79(14) . . . 2_665 ?
O1B V1B O2B Mo3B -129.79(14) 3_565 . . . ?
O1B V1B O2B Mo3B 110.21(14) 2_665 . . . ?
O1B V1B O2B Mo3B -9.79(14) . . . . ?
O9B Mo1B O4B Mo2B -147.4(9) . . . 3_565 ?
O6B Mo1B O4B Mo2B -40.4(10) . . . 3_565 ?
O5B Mo1B O4B Mo2B 74.9(11) . . . 3_565 ?
O1B Mo1B O4B Mo2B 48.1(9) . . . 3_565 ?
N1B Mo1B O4B Mo2B 123.7(10) . . . 3_565 ?
O9B Mo1B O6B Mo3B -147.5(4) . . . . ?
O4B Mo1B O6B Mo3B 109.3(4) . . . . ?
O5B Mo1B O6B Mo3B -46.1(4) . . . . ?
O1B Mo1B O6B Mo3B 26.8(4) . . . . ?
N1B Mo1B O6B Mo3B 26.6(10) . . . . ?
O11B Mo3B O7B Mo2B -127.1(5) . . . . ?
O8B Mo3B O7B Mo2B 125.9(5) . . . . ?
O8B Mo3B O7B Mo2B 15.9(8) 3_565 . . . ?
O6B Mo3B O7B Mo2B -29.7(5) . . . . ?
O2B Mo3B O7B Mo2B 52.9(5) . . . . ?
O11B Mo3B O8B Mo3B 165.4(3) . . . 2_665 ?
O7B Mo3B O8B Mo3B -86.7(3) . . . 2_665 ?
O8B Mo3B O8B Mo3B 68.1(3) 3_565 . . 2_665 ?
O6B Mo3B O8B Mo3B 12.5(6) . . . 2_665 ?
O2B Mo3B O8B Mo3B -1.5(2) . . . 2_665 ?
C5B N1B C1B C2B -0.2(10) . . . . ?
Mo1B N1B C1B C2B -174.3(5) . . . . ?
N1B C1B C2B C3B 0.8(11) . . . . ?
C6B O12B C3B C4B -3.4(12) . . . . ?
C6B O12B C3B C2B 178.4(7) . . . . ?
C1B C2B C3B C4B -0.7(11) . . . . ?
C1B C2B C3B O12B 177.6(6) . . . . ?
O12B C3B C4B C5B -178.1(7) . . . . ?
C2B C3B C4B C5B 0.0(11) . . . . ?
C1B N1B C5B C4B -0.5(10) . . . . ?
Mo1B N1B C5B C4B 173.7(5) . . . . ?
C3B C4B C5B N1B 0.6(11) . . . . ?
C221 N2 C211 C212 -61.9(14) . . . . ?
C241 N2 C211 C212 177.3(11) . . . . ?
C231 N2 C211 C212 55.1(16) . . . . ?
N2 C211 C212 C213 162.9(12) . . . . ?
C211 C212 C213 C214 -177.5(13) . . . . ?
C241 N2 C221 C222 60.4(12) . . . . ?
C211 N2 C221 C222 -56.2(13) . . . . ?
C231 N2 C221 C222 -177.0(10) . . . . ?
N2 C221 C222 C223 173.4(10) . . . . ?
C221 C222 C223 C224 -81.5(15) . . . . ?
C221 N2 C231 C232 -169.9(13) . . . . ?
C241 N2 C231 C232 -48.7(15) . . . . ?
C211 N2 C231 C232 67.8(16) . . . . ?
N2 C231 C232 C233 160.5(14) . . . . ?
C231 C232 C233 C234 -164.4(17) . . . . ?
C221 N2 C241 C242 61.2(12) . . . . ?
C211 N2 C241 C242 -176.7(9) . . . . ?
C231 N2 C241 C242 -56.1(12) . . . . ?
N2 C241 C242 C243 174.9(9) . . . . ?
C241 C242 C243 C244 -176.0(9) . . . . ?
O3A V1A O1A Mo2A 172.0(2) . . . . ?
O2A V1A O1A Mo2A 48.6(3) . . . . ?
O4A V1A O1A Mo2A -69.1(3) . . . . ?
O3A V1A O1A Mo1A -64.2(3) . . . . ?
O2A V1A O1A Mo1A 172.4(2) . . . . ?
O4A V1A O1A Mo1A 54.7(3) . . . . ?
O3A V1A O2A Mo3A 171.7(2) . . . . ?
O1A V1A O2A Mo3A -64.3(3) . . . . ?
O4A V1A O2A Mo3A 53.7(3) . . . . ?
O3A V1A O2A Mo4A 47.2(3) . . . . ?
O1A V1A O2A Mo4A 171.2(2) . . . . ?
O4A V1A O2A Mo4A -70.8(3) . . . . ?
O2A V1A O3A Mo6A 170.9(2) . . . . ?
O1A V1A O3A Mo6A 47.6(3) . . . . ?
O4A V1A O3A Mo6A -71.3(3) . . . . ?
O2A V1A O3A Mo5A -64.4(3) . . . . ?
O1A V1A O3A Mo5A 172.3(2) . . . . ?
O4A V1A O3A Mo5A 53.4(3) . . . . ?
O3A V1A O4A Mo8A 173.3(2) . . . . ?
O2A V1A O4A Mo8A -67.1(3) . . . . ?
O1A V1A O4A Mo8A 52.3(3) . . . . ?
O3A V1A O4A Mo9A -66.2(3) . . . . ?
O2A V1A O4A Mo9A 53.4(3) . . . . ?
O1A V1A O4A Mo9A 172.7(2) . . . . ?
O3A V1A O4A Mo7A 52.9(3) . . . . ?
O2A V1A O4A Mo7A 172.5(2) . . . . ?
O1A V1A O4A Mo7A -68.1(3) . . . . ?
O23A Mo1A O8A Mo2A 168.9(3) . . . . ?
O14A Mo1A O8A Mo2A -86.2(3) . . . . ?
O13A Mo1A O8A Mo2A 27.4(5) . . . . ?
N1A Mo1A O8A Mo2A 84.8(3) . . . . ?
O1A Mo1A O8A Mo2A 2.3(2) . . . . ?
O25A Mo3A O9A Mo2A 127.7(5) . . . . ?
O16A Mo3A O9A Mo2A 22.7(6) . . . . ?
O10A Mo3A O9A Mo2A -93.9(6) . . . . ?
N2A Mo3A O9A Mo2A -147.8(6) . . . . ?
O2A Mo3A O9A Mo2A -68.4(5) . . . . ?
O25A Mo3A O10A Mo4A 168.2(2) . . . . ?
O16A Mo3A O10A Mo4A -85.6(2) . . . . ?
O9A Mo3A O10A Mo4A 29.0(5) . . . . ?
N2A Mo3A O10A Mo4A 82.1(2) . . . . ?
O2A Mo3A O10A Mo4A 2.60(19) . . . . ?
O27A Mo5A O11A Mo4A 129.9(6) . . . . ?
O18A Mo5A O11A Mo4A 25.0(6) . . . . ?
O12A Mo5A O11A Mo4A -89.4(7) . . . . ?
N3A Mo5A O11A Mo4A -144.6(6) . . . . ?
O3A Mo5A O11A Mo4A -65.5(6) . . . . ?
O27A Mo5A O12A Mo6A 168.4(2) . . . . ?
O18A Mo5A O12A Mo6A -85.2(3) . . . . ?
O11A Mo5A O12A Mo6A 27.2(5) . . . . ?
N3A Mo5A O12A Mo6A 81.9(3) . . . . ?
O3A Mo5A O12A Mo6A 2.3(2) . . . . ?
O23A Mo1A O13A Mo6A 125.4(5) . . . . ?
O14A Mo1A O13A Mo6A 21.5(6) . . . . ?
O8A Mo1A O13A Mo6A -93.4(6) . . . . ?
N1A Mo1A O13A Mo6A -151.1(6) . . . . ?
O1A Mo1A O13A Mo6A -69.4(5) . . . . ?
O23A Mo1A O14A Mo7A -124.3(5) . . . . ?
O8A Mo1A O14A Mo7A 132.2(4) . . . . ?
O13A Mo1A O14A Mo7A -20.2(5) . . . . ?
O1A Mo1A O14A Mo7A 60.7(5) . . . . ?
O30A Mo8A O15A Mo2A -127.8(6) . . . . ?
O20A Mo8A O15A Mo2A 126.3(6) . . . . ?
O21A Mo8A O15A Mo2A 20.7(9) . . . . ?
O16A Mo8A O15A Mo2A -29.3(6) . . . . ?
O4A Mo8A O15A Mo2A 52.2(6) . . . . ?
O25A Mo3A O16A Mo8A -126.5(4) . . . . ?
O9A Mo3A O16A Mo8A -22.0(4) . . . . ?
O10A Mo3A O16A Mo8A 131.5(4) . . . . ?
N2A Mo3A O16A Mo8A 25.2(12) . . . . ?
O2A Mo3A O16A Mo8A 58.8(4) . . . . ?
O31A Mo9A O17A Mo4A -129.9(6) . . . . ?
O21A Mo9A O17A Mo4A 124.9(6) . . . . ?
O18A Mo9A O17A Mo4A -31.2(6) . . . . ?
O22A Mo9A O17A Mo4A 17.9(9) . . . . ?
O4A Mo9A O17A Mo4A 50.4(6) . . . . ?
O27A Mo5A O18A Mo9A -124.3(4) . . . . ?
O11A Mo5A O18A Mo9A -20.3(4) . . . . ?
O12A Mo5A O18A Mo9A 132.4(4) . . . . ?
N3A Mo5A O18A Mo9A 32.5(11) . . . . ?
O3A Mo5A O18A Mo9A 60.7(4) . . . . ?
O29A Mo7A O19A Mo6A -131.6(6) . . . . ?
O22A Mo7A O19A Mo6A 122.7(6) . . . . ?
O20A Mo7A O19A Mo6A 14.6(9) . . . . ?
O14A Mo7A O19A Mo6A -33.5(6) . . . . ?
O4A Mo7A O19A Mo6A 47.8(6) . . . . ?
O30A Mo8A O20A Mo7A 167.8(3) . . . . ?
O15A Mo8A O20A Mo7A -83.8(3) . . . . ?
O21A Mo8A O20A Mo7A 70.9(3) . . . . ?
O16A Mo8A O20A Mo7A 16.0(6) . . . . ?
O4A Mo8A O20A Mo7A -0.8(2) . . . . ?
O31A Mo9A O21A Mo8A 168.0(2) . . . . ?
O17A Mo9A O21A Mo8A -84.2(3) . . . . ?
O18A Mo9A O21A Mo8A 18.5(6) . . . . ?
O22A Mo9A O21A Mo8A 71.7(2) . . . . ?
O4A Mo9A O21A Mo8A -0.3(2) . . . . ?
O29A Mo7A O22A Mo9A 169.5(2) . . . . ?
O19A Mo7A O22A Mo9A -83.2(2) . . . . ?
O20A Mo7A O22A Mo9A 71.3(2) . . . . ?
O14A Mo7A O22A Mo9A 18.7(5) . . . . ?
O4A Mo7A O22A Mo9A 0.13(19) . . . . ?
C5A N1A C1A C2A 4.0(13) . . . . ?
Mo1A N1A C1A C2A 171.7(7) . . . . ?
N1A C1A C2A C3A -2.0(15) . . . . ?
C1A C2A C3A C4A -0.3(18) . . . . ?
C1A C2A C3A O32A -176.3(11) . . . . ?
C6A O32A C3A C2A 1(2) . . . . ?
C6A O32A C3A C4A -175.2(12) . . . . ?
C2A C3A C4A C5A 0(2) . . . . ?
O32A C3A C4A C5A 176.5(12) . . . . ?
C3A C4A C5A N1A 2(2) . . . . ?
C1A N1A C5A C4A -4.1(16) . . . . ?
Mo1A N1A C5A C4A -171.2(10) . . . . ?
C11A N2A C7A C8A -0.6(10) . . . . ?
Mo3A N2A C7A C8A 177.7(5) . . . . ?
N2A C7A C8A C9A 1.2(11) . . . . ?
C12A O33A C9A C10A 177.3(8) . . . . ?
C12A O33A C9A C8A 0.0(12) . . . . ?
C7A C8A C9A C10A 1.6(11) . . . . ?
C7A C8A C9A O33A 178.9(7) . . . . ?
O33A C9A C10A C11A 177.6(8) . . . . ?
C8A C9A C10A C11A -5.0(12) . . . . ?
C7A N2A C11A C10A -2.9(11) . . . . ?
Mo3A N2A C11A C10A 178.9(6) . . . . ?
C9A C10A C11A N2A 5.9(13) . . . . ?
C17A N3A C13A C14A -0.5(11) . . . . ?
Mo5A N3A C13A C14A 176.4(5) . . . . ?
N3A C13A C14A C15A 3.1(11) . . . . ?
C18A O34A C15A C16A 178.8(9) . . . . ?
C18A O34A C15A C14A -5.0(13) . . . . ?
C13A C14A C15A O34A -178.4(8) . . . . ?
C13A C14A C15A C16A -2.2(12) . . . . ?
O34A C15A C16A C17A 175.4(9) . . . . ?
C14A C15A C16A C17A -1.0(14) . . . . ?
C13A N3A C17A C16A -2.9(13) . . . . ?
Mo5A N3A C17A C16A -179.8(7) . . . . ?
C15A C16A C17A N3A 3.7(15) . . . . ?
