#------------------------------------------------------------------------------
#$Date: 2022-04-28 02:02:48 +0300 (Thu, 28 Apr 2022) $
#$Revision: 274727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710131.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_7710131
loop_
_publ_author_name
'Gupta, Yesleen'
'Zaidi, Zakiullah'
'Mehta, Sakshi'
'Chandewar, Pranay R.'
'Kumar, Nikhil'
'Paul, Avijit K.'
'Shee, Debaprasad'
'Mondal, Abhishake'
'Sorokhaibam, Laxmi Gayatri'
'Banerjee, Abhishek'
_publ_section_title
;
 Assembly of a coordination polymer with sulphate-capped pentamolybdate
 units and copper: synthesis, structure, magnetic and catalytic studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00816E
_journal_year                    2022
_chemical_formula_sum            'C84 H98 Cu4 Mo10 N18 O50 S4'
_chemical_formula_weight         3501.60
_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
;
2022-04-07 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1128(7)
_cell_length_b                   12.9136(3)
_cell_length_c                   38.9016(9)
_cell_measurement_reflns_used    74059
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      64.45
_cell_measurement_theta_min      3.33
_cell_volume                     11605.7(5)
_computing_cell_refinement       X-area
_computing_data_collection       X-area
_computing_data_reduction        X-area
_computing_molecular_graphics    Mercury
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ShelxS
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            59512
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        49.999
_diffrn_reflns_theta_max         49.999
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'Metaljet D2'
_exptl_absorpt_coefficient_mu    10.631
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.741
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1539
_refine_ls_number_reflns         17604
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1098P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14748
_reflns_number_total             17604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00816e2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710131
_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   0.416
_shelx_estimated_absorpt_t_max   0.676
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
Mo1 Mo 0.64923(2) 0.21604(3) 0.91591(2) 0.01570(12) Uani 1 1 d . . . . .
Mo2 Mo 0.64906(2) 0.45582(4) 0.86562(2) 0.02126(13) Uani 1 1 d . . . . .
Mo3 Mo 0.50685(2) 0.51326(3) 0.84872(2) 0.01560(12) Uani 1 1 d . . . . .
Mo4 Mo 0.42441(2) 0.30235(3) 0.86745(2) 0.02262(13) Uani 1 1 d . . . . .
Mo5 Mo 0.51283(2) 0.11915(3) 0.90392(2) 0.01547(12) Uani 1 1 d . . . . .
Mo6 Mo 0.85431(2) 0.29291(3) 1.08794(2) 0.01556(12) Uani 1 1 d . . . . .
Mo7 Mo 0.85702(2) 0.05994(4) 1.14183(2) 0.02188(13) Uani 1 1 d . . . . .
Mo8 Mo 0.99937(2) -0.00491(3) 1.15195(2) 0.01472(12) Uani 1 1 d . . . . .
Mo9 Mo 1.08209(2) 0.19934(3) 1.12625(2) 0.01850(13) Uani 1 1 d . . . . .
Mo10 Mo 0.99201(2) 0.38766(3) 1.09428(2) 0.01457(12) Uani 1 1 d . . . . .
Cu1 Cu 0.75085(3) 0.25434(6) 1.00214(2) 0.0202(2) Uani 1 1 d . . . . .
Cu2 Cu 0.98488(3) 0.68749(6) 1.12486(2) 0.01831(19) Uani 1 1 d . . . . .
Cu3 Cu 0.51901(3) -0.17755(6) 0.87499(2) 0.01868(19) Uani 1 1 d . . . . .
Cu4 Cu 0.77293(4) 0.15273(8) 1.23553(2) 0.0208(3) Uani 0.857(2) 1 d D . P A 1
Cu4A Cu 0.7287(4) 0.1488(8) 1.2652(2) 0.062(3) Uani 0.143(2) 1 d . . P A 2
S1 S 0.56491(5) 0.25726(10) 0.83508(3) 0.0181(3) Uani 1 1 d . . . . .
S2 S 0.53801(5) 0.38464(10) 0.92502(3) 0.0138(3) Uani 1 1 d . . . . .
S3 S 0.96095(5) 0.11835(9) 1.07622(3) 0.0132(3) Uani 1 1 d . . . . .
S4 S 0.94896(5) 0.25744(10) 1.16592(3) 0.0160(3) Uani 1 1 d . . . . .
C111 C 0.6625(3) 0.0900(5) 1.01512(17) 0.0354(15) Uani 1 1 d . . . . .
H111 H 0.638874 0.130649 0.999945 0.042 Uiso 1 1 calc R U . . .
C112 C 0.6406(3) -0.0016(6) 1.02815(19) 0.0463(19) Uani 1 1 d . . . . .
H112 H 0.602367 -0.023279 1.022049 0.056 Uiso 1 1 calc R U . . .
C113 C 0.6749(3) -0.0608(6) 1.05002(19) 0.050(2) Uani 1 1 d . . . . .
H113 H 0.660815 -0.123582 1.059337 0.060 Uiso 1 1 calc R U . . .
C114 C 0.7299(3) -0.0272(6) 1.05804(19) 0.0454(18) Uani 1 1 d . . . . .
H114 H 0.754438 -0.066672 1.073032 0.054 Uiso 1 1 calc R U . . .
C115 C 0.7490(3) 0.0633(5) 1.04434(15) 0.0319(14) Uani 1 1 d . . . . .
H115 H 0.787456 0.084911 1.049925 0.038 Uiso 1 1 calc R U . . .
C121 C 0.7889(2) 0.0813(5) 0.95854(16) 0.0294(14) Uani 1 1 d . . . . .
H121 H 0.748492 0.077228 0.953418 0.035 Uiso 1 1 calc R U . . .
C122 C 0.8248(3) 0.0102(5) 0.94420(18) 0.0375(16) Uani 1 1 d . . . . .
H122 H 0.809436 -0.041935 0.929321 0.045 Uiso 1 1 calc R U . . .
C123 C 0.8837(3) 0.0147(5) 0.95150(17) 0.0348(15) Uani 1 1 d . . . . .
H123 H 0.909282 -0.033368 0.941491 0.042 Uiso 1 1 calc R U . . .
C124 C 0.9045(2) 0.0907(5) 0.97368(15) 0.0298(14) Uani 1 1 d . . . . .
H124 H 0.944579 0.095047 0.979682 0.036 Uiso 1 1 calc R U . . .
C125 C 0.8659(2) 0.1594(5) 0.98673(15) 0.0292(14) Uani 1 1 d . . . . .
H125 H 0.880587 0.212023 1.001657 0.035 Uiso 1 1 calc R U . . .
C131 C 0.8394(2) 0.4205(5) 0.99159(16) 0.0316(14) Uani 1 1 d . . . . .
H131 H 0.860702 0.384232 1.009055 0.038 Uiso 1 1 calc R U . . .
C132 C 0.8626(3) 0.5080(6) 0.97792(17) 0.0401(17) Uani 1 1 d . . . . .
H132 H 0.899447 0.532058 0.985905 0.048 Uiso 1 1 calc R U . . .
C133 C 0.8326(3) 0.5610(6) 0.95268(19) 0.0482(19) Uani 1 1 d . . . . .
H133 H 0.848641 0.620814 0.942418 0.058 Uiso 1 1 calc R U . . .
C134 C 0.7785(3) 0.5254(6) 0.94252(19) 0.0470(19) Uani 1 1 d . . . . .
H134 H 0.756318 0.561269 0.925383 0.056 Uiso 1 1 calc R U . . .
C135 C 0.7574(3) 0.4388(5) 0.95720(16) 0.0333(15) Uani 1 1 d . . . . .
H135 H 0.719709 0.416069 0.950254 0.040 Uiso 1 1 calc R U . . .
C141 C 0.7116(2) 0.4209(5) 1.04869(17) 0.0348(15) Uani 1 1 d . . . . .
H141 H 0.751710 0.423328 1.054800 0.042 Uiso 1 1 calc R U . . .
C142 C 0.6746(3) 0.4878(6) 1.0643(2) 0.0461(19) Uani 1 1 d . . . . .
H142 H 0.688761 0.533633 1.081702 0.055 Uiso 1 1 calc R U . . .
C143 C 0.6171(3) 0.4885(5) 1.05468(18) 0.0365(16) Uani 1 1 d . . . . .
H143 H 0.591216 0.535511 1.065015 0.044 Uiso 1 1 calc R U . . .
C144 C 0.5973(3) 0.4201(5) 1.02987(16) 0.0341(15) Uani 1 1 d . . . . .
H144 H 0.557583 0.418718 1.022780 0.041 Uiso 1 1 calc R U . . .
C145 C 0.6367(2) 0.3536(5) 1.01557(15) 0.0292(14) Uani 1 1 d . . . . .
H145 H 0.622913 0.307155 0.998245 0.035 Uiso 1 1 calc R U . . .
C211 C 1.0187(2) 0.7280(4) 1.19693(14) 0.0231(12) Uani 1 1 d . . . . .
H211 H 1.040488 0.782145 1.186993 0.028 Uiso 1 1 calc R U . . .
C212 C 1.0158(3) 0.7239(5) 1.23193(15) 0.0288(14) Uani 1 1 d . . . . .
H212 H 1.034841 0.774314 1.245964 0.035 Uiso 1 1 calc R U . . .
C213 C 0.9850(3) 0.6461(5) 1.24630(16) 0.0360(15) Uani 1 1 d . . . . .
H213 H 0.981386 0.643142 1.270541 0.043 Uiso 1 1 calc R U . . .
C214 C 0.9588(3) 0.5709(5) 1.22543(16) 0.0359(15) Uani 1 1 d . . . . .
H214 H 0.938468 0.514414 1.235016 0.043 Uiso 1 1 calc R U . . .
C215 C 0.9634(2) 0.5816(5) 1.19012(15) 0.0264(13) Uani 1 1 d . . . . .
H215 H 0.945313 0.531533 1.175490 0.032 Uiso 1 1 calc R U . . .
C221 C 1.1021(3) 0.7589(5) 1.10883(16) 0.0320(14) Uani 1 1 d . . . . .
H221 H 1.081649 0.818107 1.100517 0.038 Uiso 1 1 calc R U . . .
C222 C 1.1618(3) 0.7579(6) 1.10727(19) 0.0469(19) Uani 1 1 d . . . . .
H222 H 1.182006 0.815264 1.098134 0.056 Uiso 1 1 calc R U . . .
C223 C 1.1909(3) 0.6734(7) 1.11904(19) 0.051(2) Uani 1 1 d . . . . .
H223 H 1.232002 0.671736 1.118659 0.061 Uiso 1 1 calc R U . . .
C224 C 1.1612(3) 0.5901(7) 1.13153(19) 0.049(2) Uani 1 1 d . . . . .
H224 H 1.180925 0.529405 1.139162 0.059 Uiso 1 1 calc R U . . .
C225 C 1.1013(3) 0.5975(5) 1.13266(15) 0.0306(14) Uani 1 1 d . . . . .
H225 H 1.080356 0.540936 1.141767 0.037 Uiso 1 1 calc R U . . .
C231 C 0.9997(2) 0.6604(5) 1.05041(14) 0.0264(13) Uani 1 1 d . . . . .
H231 H 1.021506 0.601877 1.057912 0.032 Uiso 1 1 calc R U . . .
C232 C 0.9936(3) 0.6794(5) 1.01597(15) 0.0329(15) Uani 1 1 d . . . . .
H232 H 1.011750 0.635413 0.999954 0.039 Uiso 1 1 calc R U . . .
C233 C 0.9614(3) 0.7617(5) 1.00466(15) 0.0338(15) Uani 1 1 d . . . . .
H233 H 0.955162 0.773731 0.980749 0.041 Uiso 1 1 calc R U . . .
C234 C 0.9380(3) 0.8273(5) 1.02865(16) 0.0329(15) Uani 1 1 d . . . . .
H234 H 0.917075 0.887203 1.021492 0.040 Uiso 1 1 calc R U . . .
C235 C 0.9454(2) 0.8047(5) 1.06277(15) 0.0262(13) Uani 1 1 d . . . . .
H235 H 0.928544 0.849228 1.079123 0.031 Uiso 1 1 calc R U . . .
C241 C 0.8620(3) 0.6330(6) 1.1124(2) 0.0479(19) Uani 1 1 d . . . . .
H241 H 0.878142 0.586396 1.096400 0.058 Uiso 1 1 calc R U . . .
C242 C 0.8029(3) 0.6316(7) 1.1157(3) 0.070(3) Uani 1 1 d . . . . .
H242 H 0.779154 0.585121 1.102676 0.084 Uiso 1 1 calc R U . . .
C243 C 0.7791(3) 0.7004(6) 1.1387(3) 0.065(3) Uani 1 1 d . . . . .
H243 H 0.738476 0.702744 1.141616 0.078 Uiso 1 1 calc R U . . .
C244 C 0.8156(3) 0.7652(6) 1.1574(2) 0.050(2) Uani 1 1 d . . . . .
H244 H 0.800407 0.812401 1.173547 0.060 Uiso 1 1 calc R U . . .
C245 C 0.8739(3) 0.7607(5) 1.15234(18) 0.0357(15) Uani 1 1 d . . . . .
H245 H 0.898717 0.805963 1.165161 0.043 Uiso 1 1 calc R U . . .
C311 C 0.4051(3) -0.0791(5) 0.86603(16) 0.0329(15) Uani 1 1 d . . . . .
H311 H 0.427337 -0.026783 0.855486 0.039 Uiso 1 1 calc R U . . .
C312 C 0.3458(3) -0.0637(6) 0.86860(19) 0.0464(19) Uani 1 1 d . . . . .
H312 H 0.327998 -0.001380 0.860762 0.056 Uiso 1 1 calc R U . . .
C313 C 0.3139(3) -0.1418(7) 0.8829(2) 0.055(2) Uani 1 1 d . . . . .
H313 H 0.273110 -0.134831 0.884461 0.066 Uiso 1 1 calc R U . . .
C314 C 0.3409(3) -0.2290(7) 0.89481(19) 0.0482(19) Uani 1 1 d . . . . .
H314 H 0.319329 -0.282967 0.904973 0.058 Uiso 1 1 calc R U . . .
C315 C 0.3999(3) -0.2377(5) 0.89188(16) 0.0354(15) Uani 1 1 d . . . . .
H315 H 0.418638 -0.298513 0.900297 0.042 Uiso 1 1 calc R U . . .
C321 C 0.5029(2) -0.1507(5) 0.94931(14) 0.0255(13) Uani 1 1 d . . . . .
H321 H 0.483544 -0.089602 0.941718 0.031 Uiso 1 1 calc R U . . .
C322 C 0.5062(3) -0.1720(5) 0.98397(15) 0.0332(15) Uani 1 1 d . . . . .
H322 H 0.488904 -0.126369 0.999828 0.040 Uiso 1 1 calc R U . . .
C323 C 0.5345(3) -0.2588(5) 0.99555(16) 0.0333(15) Uani 1 1 d . . . . .
H323 H 0.538001 -0.273683 1.019435 0.040 Uiso 1 1 calc R U . . .
C324 C 0.5582(3) -0.3249(5) 0.97129(16) 0.0338(15) Uani 1 1 d . . . . .
H324 H 0.577117 -0.386960 0.978372 0.041 Uiso 1 1 calc R U . . .
C325 C 0.5537(3) -0.2992(4) 0.93729(15) 0.0267(13) Uani 1 1 d . . . . .
H325 H 0.570862 -0.343708 0.921013 0.032 Uiso 1 1 calc R U . . .
C331 C 0.6414(3) -0.1247(6) 0.88847(18) 0.0415(17) Uani 1 1 d . . . . .
H331 H 0.624901 -0.076708 0.903862 0.050 Uiso 1 1 calc R U . . .
C332 C 0.7003(3) -0.1245(7) 0.8859(2) 0.056(2) Uani 1 1 d . . . . .
H332 H 0.723567 -0.076614 0.898657 0.067 Uiso 1 1 calc R U . . .
C333 C 0.7257(3) -0.1962(6) 0.8640(2) 0.054(2) Uani 1 1 d . . . . .
H333 H 0.766477 -0.200238 0.862172 0.065 Uiso 1 1 calc R U . . .
C334 C 0.6895(3) -0.2606(5) 0.8454(2) 0.0473(19) Uani 1 1 d . . . . .
H334 H 0.705130 -0.309420 0.829953 0.057 Uiso 1 1 calc R U . . .
C335 C 0.6303(3) -0.2545(5) 0.84920(18) 0.0345(15) Uani 1 1 d . . . . .
H335 H 0.605798 -0.299268 0.835964 0.041 Uiso 1 1 calc R U . . .
C341 C 0.5392(3) -0.0694(5) 0.80938(15) 0.0320(14) Uani 1 1 d . . . . .
H341 H 0.555652 -0.017503 0.823950 0.038 Uiso 1 1 calc R U . . .
C342 C 0.5429(3) -0.0586(6) 0.77438(17) 0.0438(18) Uani 1 1 d . . . . .
H342 H 0.561331 0.000233 0.764935 0.053 Uiso 1 1 calc R U . . .
C343 C 0.5195(3) -0.1349(6) 0.75298(16) 0.0428(17) Uani 1 1 d . . . . .
H343 H 0.523073 -0.130946 0.728755 0.051 Uiso 1 1 calc R U . . .
C344 C 0.4912(3) -0.2152(5) 0.76753(15) 0.0344(15) Uani 1 1 d . . . . .
H344 H 0.473071 -0.266744 0.753520 0.041 Uiso 1 1 calc R U . . .
C345 C 0.4893(3) -0.2211(5) 0.80271(15) 0.0283(14) Uani 1 1 d . . . . .
H345 H 0.469957 -0.278205 0.812612 0.034 Uiso 1 1 calc R U . . .
C411 C 0.6982(3) -0.0201(6) 1.21285(19) 0.0454(18) Uani 1 1 d . . . . .
H411 H 0.728134 -0.026637 1.196749 0.055 Uiso 1 1 calc R U . . .
C412 C 0.6529(3) -0.0854(6) 1.2099(2) 0.054(2) Uani 1 1 d . . . . .
H412 H 0.650540 -0.135166 1.191912 0.065 Uiso 1 1 calc R U . . .
C413 C 0.6092(4) -0.0779(8) 1.2342(3) 0.074(3) Uani 1 1 d . . . . .
H413 H 0.576060 -0.121521 1.233461 0.089 Uiso 1 1 calc R U . . .
C414 C 0.6175(3) -0.0021(7) 1.25970(19) 0.051(2) Uani 1 1 d . . . . .
H414 H 0.589941 0.006180 1.277102 0.062 Uiso 1 1 calc R U . . .
C415 C 0.6642(3) 0.0583(6) 1.25948(17) 0.0416(17) Uani 1 1 d . . . . .
H415 H 0.668645 0.108746 1.277157 0.050 Uiso 1 1 calc R U . . .
C421 C 0.8761(3) 0.0189(5) 1.24245(16) 0.0318(15) Uani 1 1 d . . . . .
H421 H 0.888226 0.054774 1.222586 0.038 Uiso 1 1 calc R U . . .
C422 C 0.9110(3) -0.0565(5) 1.25610(19) 0.0433(17) Uani 1 1 d . . . . .
H422 H 0.946171 -0.073215 1.245328 0.052 Uiso 1 1 calc R U . . .
C423 C 0.8963(3) -0.1074(5) 1.28464(18) 0.0452(18) Uani 1 1 d . . . . .
H423 H 0.920851 -0.158808 1.294651 0.054 Uiso 1 1 calc R U . . .
C424 C 0.8452(3) -0.0828(5) 1.29860(18) 0.0398(16) Uani 1 1 d . . . . .
H424 H 0.833449 -0.119167 1.318431 0.048 Uiso 1 1 calc R U . . .
C425 C 0.8104(3) -0.0080(5) 1.28516(17) 0.0362(16) Uani 1 1 d . . . . .
H425 H 0.775358 0.007963 1.296175 0.043 Uiso 1 1 calc R U . . .
C431 C 0.7459(3) 0.3052(6) 1.18053(18) 0.0472(19) Uani 1 1 d . . . . .
H431 H 0.781943 0.282884 1.172058 0.057 Uiso 1 1 calc R U . . .
C432 C 0.7183(3) 0.3838(6) 1.1637(2) 0.053(2) Uani 1 1 d . . . . .
H432 H 0.735582 0.414686 1.144339 0.064 Uiso 1 1 calc R U . . .
C433 C 0.6670(3) 0.4185(6) 1.17389(19) 0.0496(19) Uani 1 1 d . . . . .
H433 H 0.646867 0.472964 1.162233 0.060 Uiso 1 1 calc R U . . .
C434 C 0.6444(3) 0.3692(6) 1.2032(2) 0.054(2) Uani 1 1 d . . . . .
H434 H 0.608365 0.390665 1.211872 0.064 Uiso 1 1 calc R U . . .
C435 C 0.6744(3) 0.2914(5) 1.2187(2) 0.0465(18) Uani 1 1 d . . . . .
H435 H 0.658417 0.258729 1.238100 0.056 Uiso 1 1 calc R U . . .
C1D C 0.7012(4) 0.4093(7) 1.3137(2) 0.070(2) Uani 1 1 d . . . . .
H1D1 H 0.694476 0.471200 1.327627 0.105 Uiso 1 1 calc R U . . .
H1D2 H 0.690907 0.423973 1.289589 0.105 Uiso 1 1 calc R U . . .
H1D3 H 0.677278 0.352266 1.321907 0.105 Uiso 1 1 calc R U . . .
C2D C 0.7813(3) 0.2965(6) 1.29961(19) 0.0491(19) Uani 1 1 d . . . . .
H2D H 0.821825 0.284290 1.299608 0.059 Uiso 1 1 calc R U . . .
C3D C 0.8065(5) 0.4468(8) 1.3326(2) 0.089(3) Uani 1 1 d . . . . .
H3D1 H 0.787319 0.504120 1.344268 0.133 Uiso 1 1 calc R U . . .
H3D2 H 0.829981 0.407398 1.349454 0.133 Uiso 1 1 calc R U . . .
H3D3 H 0.831491 0.474572 1.314923 0.133 Uiso 1 1 calc R U . . .
C4D C 0.8143(5) 0.6638(9) 0.2591(3) 0.113(4) Uani 1 1 d . . . . .
H4D1 H 0.798286 0.733725 0.261355 0.169 Uiso 1 1 calc R U . . .
H4D2 H 0.827929 0.639090 0.281771 0.169 Uiso 1 1 calc R U . . .
H4D3 H 0.846722 0.665420 0.243488 0.169 Uiso 1 1 calc R U . . .
C5D C 0.7126(5) 0.6434(11) 0.2420(4) 0.130(5) Uani 1 1 d . . . . .
H5D1 H 0.713660 0.717426 0.247408 0.194 Uiso 1 1 calc R U . . .
H5D2 H 0.698600 0.633794 0.218129 0.194 Uiso 1 1 calc R U . . .
H5D3 H 0.686438 0.608012 0.257496 0.194 Uiso 1 1 calc R U . . .
C6D C 0.7777(6) 0.4974(8) 0.2397(3) 0.099(4) Uani 1 1 d . . . . .
H6D H 0.744261 0.459278 0.232573 0.119 Uiso 1 1 calc R U . . .
N11 N 0.71663(19) 0.1226(4) 1.02357(12) 0.0240(11) Uani 1 1 d . . . . .
N12 N 0.80901(18) 0.1577(4) 0.97995(11) 0.0230(11) Uani 1 1 d . . . . .
N13 N 0.78663(18) 0.3838(4) 0.98086(12) 0.0232(11) Uani 1 1 d . . . . .
N14 N 0.69243(18) 0.3503(4) 1.02442(12) 0.0233(10) Uani 1 1 d . . . . .
N21 N 0.99222(18) 0.6591(3) 1.17594(11) 0.0179(10) Uani 1 1 d . . . . .
N22 N 1.07192(19) 0.6802(4) 1.12154(11) 0.0221(10) Uani 1 1 d . . . . .
N23 N 0.97575(19) 0.7219(4) 1.07417(11) 0.0212(10) Uani 1 1 d . . . . .
N24 N 0.8976(2) 0.6942(4) 1.12981(13) 0.0255(11) Uani 1 1 d . . . . .
N31 N 0.43199(19) -0.1637(4) 0.87764(11) 0.0230(10) Uani 1 1 d . . . . .
N32 N 0.52602(19) -0.2134(3) 0.92579(11) 0.0201(10) Uani 1 1 d . . . . .
N33 N 0.60602(19) -0.1869(4) 0.87109(12) 0.0242(11) Uani 1 1 d . . . . .
N34 N 0.51321(19) -0.1503(4) 0.82358(11) 0.0212(10) Uani 1 1 d . . . . .
N41 N 0.7039(2) 0.0530(4) 1.23678(14) 0.0394(13) Uani 1 1 d . . . . .
N42 N 0.8242(2) 0.0452(4) 1.25627(13) 0.0332(12) Uani 1 1 d . . . . .
N43 N 0.7264(2) 0.2578(4) 1.20771(13) 0.0342(13) Uani 1 1 d . . . . .
N1D N 0.7634(3) 0.3797(5) 1.31683(17) 0.0562(17) Uani 1 1 d . . . . .
N2D N 0.7723(4) 0.5987(6) 0.2463(2) 0.077(2) Uani 1 1 d . . . . .
N3D N 0.7479(4) 0.7438(9) 0.9992(3) 0.120(4) Uiso 1 1 d . . . . .
O1A O 0.68834(17) 0.1252(3) 0.89514(10) 0.0308(10) Uani 1 1 d . . . . .
O2A O 0.70596(17) 0.4696(4) 0.83975(11) 0.0386(11) Uani 1 1 d . . . . .
O2B O 0.66152(17) 0.5500(3) 0.89556(11) 0.0332(10) Uani 1 1 d . . . . .
O3A O 0.50135(15) 0.6350(3) 0.86613(9) 0.0211(8) Uani 1 1 d . . . . .
O3B O 0.47964(16) 0.5275(3) 0.80800(10) 0.0263(9) Uani 1 1 d . . . . .
O4A O 0.38736(18) 0.2962(3) 0.82907(13) 0.0437(12) Uani 1 1 d . . . . .
O4B O 0.37202(17) 0.2963(3) 0.89670(13) 0.0414(12) Uani 1 1 d . . . . .
O5A O 0.46938(16) 0.0939(3) 0.93733(10) 0.0260(9) Uani 1 1 d . . . . .
O6A O 0.81933(17) 0.3878(3) 1.10985(10) 0.0292(9) Uani 1 1 d . . . . .
O7A O 0.83577(18) -0.0364(3) 1.11537(11) 0.0373(11) Uani 1 1 d . . . . .
O7B O 0.80553(17) 0.0621(4) 1.17243(12) 0.0454(13) Uani 1 1 d . . . . .
O8A O 0.99887(15) -0.1271(3) 1.13459(9) 0.0192(8) Uani 1 1 d . . . . .
O8B O 1.03295(16) -0.0199(3) 1.19124(10) 0.0253(9) Uani 1 1 d . . . . .
O9A O 1.12570(17) 0.2058(3) 1.16194(11) 0.0342(10) Uani 1 1 d . . . . .
O9B O 1.12951(17) 0.2007(3) 1.09376(11) 0.0334(10) Uani 1 1 d . . . . .
O10A O 1.03102(16) 0.4122(3) 1.05881(10) 0.0256(9) Uani 1 1 d . . . . .
O12 O 0.66945(15) 0.3366(3) 0.89172(10) 0.0258(9) Uani 1 1 d . . . . .
O15 O 0.58414(14) 0.1386(3) 0.92944(9) 0.0193(8) Uani 1 1 d . . . . .
O23 O 0.58701(15) 0.5152(3) 0.83840(10) 0.0233(9) Uani 1 1 d . . . . .
O34 O 0.44406(15) 0.4466(3) 0.86995(9) 0.0210(8) Uani 1 1 d . . . . .
O45 O 0.45732(15) 0.1672(3) 0.87033(9) 0.0211(8) Uani 1 1 d . . . . .
O67 O 0.83591(14) 0.1766(3) 1.11498(10) 0.0222(8) Uani 1 1 d . . . . .
O78 O 0.92057(15) -0.0003(3) 1.16668(9) 0.0190(8) Uani 1 1 d . . . . .
O89 O 1.05972(14) 0.0569(3) 1.12650(9) 0.0180(8) Uani 1 1 d . . . . .
O610 O 0.91819(14) 0.3673(3) 1.07141(9) 0.0177(8) Uani 1 1 d . . . . .
O910 O 1.05122(15) 0.3371(3) 1.12471(9) 0.0190(8) Uani 1 1 d . . . . .
O1C O 0.68806(15) 0.2287(3) 0.95385(9) 0.0221(8) Uani 1 1 d . . . . .
O5C O 0.52595(15) -0.0005(3) 0.88661(10) 0.0220(8) Uani 1 1 d . . . . .
O6C O 0.81131(15) 0.2783(3) 1.05167(10) 0.0237(9) Uani 1 1 d . . . . .
O10C O 0.98149(15) 0.5075(3) 1.11209(10) 0.0213(8) Uani 1 1 d . . . . .
O1S O 0.58950(15) 0.3382(3) 0.94101(9) 0.0208(8) Uani 1 1 d . . . . .
O2S O 0.61669(16) 0.3208(3) 0.82923(9) 0.0246(9) Uani 1 1 d . . . . .
O6S O 0.90821(14) 0.1652(3) 1.06146(9) 0.0178(8) Uani 1 1 d . . . . .
O7S O 0.89713(16) 0.1980(3) 1.17533(9) 0.0221(8) Uani 1 1 d . . . . .
O15S O 0.57459(15) 0.2065(3) 0.86997(9) 0.0207(8) Uani 1 1 d . . . . .
O23S O 0.55722(15) 0.4389(3) 0.89301(9) 0.0212(8) Uani 1 1 d . . . . .
O34S O 0.51329(15) 0.3290(3) 0.83783(9) 0.0201(8) Uani 1 1 d . . . . .
O45S O 0.49722(14) 0.2994(3) 0.91352(9) 0.0174(8) Uani 1 1 d . . . . .
O61S O 0.93455(15) 0.3037(3) 1.13098(9) 0.0184(8) Uani 1 1 d . . . . .
O78S O 0.94374(14) 0.0689(3) 1.10957(9) 0.0178(8) Uani 1 1 d . . . . .
O89S O 0.99743(14) 0.1815(3) 1.16194(9) 0.0175(8) Uani 1 1 d . . . . .
O91S O 1.00351(14) 0.2035(3) 1.08500(9) 0.0164(8) Uani 1 1 d . . . . .
O1S1 O 0.55463(19) 0.1811(3) 0.80883(10) 0.0333(10) Uani 1 1 d . . . . .
O1S2 O 0.50995(16) 0.4548(3) 0.94755(10) 0.0263(9) Uani 1 1 d . . . . .
O1S3 O 0.98600(16) 0.0435(3) 1.05389(9) 0.0226(8) Uani 1 1 d . . . . .
O1S4 O 0.96441(17) 0.3357(3) 1.19072(10) 0.0305(10) Uani 1 1 d . . . . .
O1D O 0.7508(2) 0.2358(4) 1.28413(12) 0.0499(13) Uani 1 1 d . . . . .
O2D O 0.8259(3) 0.4506(5) 0.24264(18) 0.0847(19) Uani 1 1 d . . . . .
O1W O 0.84188(19) 0.2477(4) 1.23280(12) 0.0445(11) Uani 1 1 d D . . . .
C7DA C 0.7155(13) 0.770(3) 0.9638(8) 0.117(9) Uiso 0.480(7) 1 d . . P B 1
C8DA C 0.8057(13) 0.790(2) 0.9987(8) 0.106(9) Uiso 0.480(7) 1 d . . P B 1
C9DA C 0.7689(19) 0.825(4) 0.9844(11) 0.152(14) Uiso 0.480(7) 1 d . . P B 1
O3DA O 0.7216(10) 0.8701(19) 0.9681(6) 0.137(8) Uiso 0.480(7) 1 d . . P B 1
C7DB C 0.6848(18) 0.688(3) 1.0019(11) 0.176(16) Uiso 0.520(7) 1 d . . P B 2
C8DB C 0.8008(16) 0.716(3) 1.0328(10) 0.165(14) Uiso 0.520(7) 1 d . . P B 2
C9DB C 0.725(2) 0.668(3) 1.0168(11) 0.172(15) Uiso 0.520(7) 1 d . . P B 2
O3DB O 0.7769(10) 0.6281(18) 1.0351(6) 0.143(7) Uiso 0.520(7) 1 d . . P B 2
H1WA H 0.839(5) 0.283(8) 1.2531(16) 0.214 Uiso 1 1 d D U . . .
H1WB H 0.828(4) 0.296(6) 1.218(3) 0.214 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.2130 2.1496 '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
O1A Mo1 O1C 101.73(18) . . ?
O1A Mo1 O12 100.92(19) . . ?
O1C Mo1 O12 102.69(18) . . ?
O1A Mo1 O15 101.88(19) . . ?
O1C Mo1 O15 102.18(17) . . ?
O12 Mo1 O15 141.77(15) . . ?
O1A Mo1 O1S 175.27(16) . . ?
O1C Mo1 O1S 82.86(15) . . ?
O12 Mo1 O1S 78.98(15) . . ?
O15 Mo1 O1S 75.84(14) . . ?
O1A Mo1 O15S 89.51(16) . . ?
O1C Mo1 O15S 166.71(15) . . ?
O12 Mo1 O15S 81.79(14) . . ?
O15 Mo1 O15S 68.18(13) . . ?
O1S Mo1 O15S 85.79(12) . . ?
O2A Mo2 O2B 102.3(2) . . ?
O2A Mo2 O12 102.65(18) . . ?
O2B Mo2 O12 100.33(19) . . ?
O2A Mo2 O23 102.23(18) . . ?
O2B Mo2 O23 101.57(18) . . ?
O12 Mo2 O23 142.23(16) . . ?
O2A Mo2 O2S 87.64(18) . . ?
O2B Mo2 O2S 170.00(17) . . ?
O12 Mo2 O2S 77.90(15) . . ?
O23 Mo2 O2S 75.22(15) . . ?
O2A Mo2 O23S 169.54(17) . . ?
O2B Mo2 O23S 84.01(17) . . ?
O12 Mo2 O23S 84.13(14) . . ?
O23 Mo2 O23S 68.09(14) . . ?
O2S Mo2 O23S 86.01(12) . . ?
O3B Mo3 O3A 103.85(18) . . ?
O3B Mo3 O34 100.87(18) . . ?
O3A Mo3 O34 100.17(17) . . ?
O3B Mo3 O23 97.89(17) . . ?
O3A Mo3 O23 98.91(17) . . ?
O34 Mo3 O23 149.08(16) . . ?
O3B Mo3 O23S 157.53(16) . . ?
O3A Mo3 O23S 97.51(15) . . ?
O34 Mo3 O23S 81.89(14) . . ?
O23 Mo3 O23S 71.65(14) . . ?
O3B Mo3 O34S 88.05(16) . . ?
O3A Mo3 O34S 166.78(15) . . ?
O34 Mo3 O34S 71.49(14) . . ?
O23 Mo3 O34S 84.89(14) . . ?
O23S Mo3 O34S 71.54(13) . . ?
O4B Mo4 O4A 103.7(2) . . ?
O4B Mo4 O45 102.20(19) . . ?
O4A Mo4 O45 101.45(18) . . ?
O4B Mo4 O34 100.60(19) . . ?
O4A Mo4 O34 101.65(18) . . ?
O45 Mo4 O34 142.42(15) . . ?
O4B Mo4 O34S 165.43(18) . . ?
O4A Mo4 O34S 90.05(19) . . ?
O45 Mo4 O34S 79.30(14) . . ?
O34 Mo4 O34S 71.46(14) . . ?
O4B Mo4 O45S 89.83(18) . . ?
O4A Mo4 O45S 165.79(19) . . ?
O45 Mo4 O45S 71.02(13) . . ?
O34 Mo4 O45S 79.61(13) . . ?
O34S Mo4 O45S 76.86(12) . . ?
O5A Mo5 O5C 104.06(19) . . ?
O5A Mo5 O45 100.71(17) . . ?
O5C Mo5 O45 98.48(16) . . ?
O5A Mo5 O15 98.49(17) . . ?
O5C Mo5 O15 99.32(16) . . ?
O45 Mo5 O15 149.70(16) . . ?
O5A Mo5 O15S 159.42(17) . . ?
O5C Mo5 O15S 95.59(16) . . ?
O45 Mo5 O15S 82.06(14) . . ?
O15 Mo5 O15S 71.97(14) . . ?
O5A Mo5 O45S 88.38(16) . . ?
O5C Mo5 O45S 165.68(16) . . ?
O45 Mo5 O45S 71.83(13) . . ?
O15 Mo5 O45S 85.57(14) . . ?
O15S Mo5 O45S 72.99(13) . . ?
O6A Mo6 O6C 102.61(18) . . ?
O6A Mo6 O67 100.06(18) . . ?
O6C Mo6 O67 103.68(17) . . ?
O6A Mo6 O610 101.03(18) . . ?
O6C Mo6 O610 102.45(16) . . ?
O67 Mo6 O610 141.67(15) . . ?
O6A Mo6 O6S 175.24(16) . . ?
O6C Mo6 O6S 82.09(15) . . ?
O67 Mo6 O6S 79.36(15) . . ?
O610 Mo6 O6S 77.02(14) . . ?
O6A Mo6 O61S 88.75(16) . . ?
O6C Mo6 O61S 166.54(15) . . ?
O67 Mo6 O61S 81.03(14) . . ?
O610 Mo6 O61S 67.85(13) . . ?
O6S Mo6 O61S 86.49(12) . . ?
O7A Mo7 O7B 104.0(2) . . ?
O7A Mo7 O67 100.72(18) . . ?
O7B Mo7 O67 101.45(18) . . ?
O7A Mo7 O78 102.46(18) . . ?
O7B Mo7 O78 101.31(17) . . ?
O67 Mo7 O78 142.26(15) . . ?
O7A Mo7 O7S 173.18(18) . . ?
O7B Mo7 O7S 82.8(2) . . ?
O67 Mo7 O7S 78.19(15) . . ?
O78 Mo7 O7S 75.27(14) . . ?
O7A Mo7 O78S 87.06(18) . . ?
O7B Mo7 O78S 166.89(18) . . ?
O67 Mo7 O78S 83.01(14) . . ?
O78 Mo7 O78S 68.95(13) . . ?
O7S Mo7 O78S 86.12(12) . . ?
O8B Mo8 O8A 104.21(18) . . ?
O8B Mo8 O89 101.10(17) . . ?
O8A Mo8 O89 100.18(16) . . ?
O8B Mo8 O78 98.40(17) . . ?
O8A Mo8 O78 98.62(16) . . ?
O89 Mo8 O78 148.56(15) . . ?
O8B Mo8 O78S 158.74(16) . . ?
O8A Mo8 O78S 95.93(15) . . ?
O89 Mo8 O78S 81.63(13) . . ?
O78 Mo8 O78S 71.53(13) . . ?
O8B Mo8 O89S 88.84(16) . . ?
O8A Mo8 O89S 165.97(15) . . ?
O89 Mo8 O89S 71.77(13) . . ?
O78 Mo8 O89S 84.28(13) . . ?
O78S Mo8 O89S 71.85(12) . . ?
O9A Mo9 O9B 103.2(2) . . ?
O9A Mo9 O89 101.42(18) . . ?
O9B Mo9 O89 101.24(18) . . ?
O9A Mo9 O910 101.04(17) . . ?
O9B Mo9 O910 102.40(18) . . ?
O89 Mo9 O910 142.46(15) . . ?
O9A Mo9 O91S 166.42(17) . . ?
O9B Mo9 O91S 89.67(17) . . ?
O89 Mo9 O91S 79.89(13) . . ?
O910 Mo9 O91S 71.54(13) . . ?
O9A Mo9 O89S 90.34(17) . . ?
O9B Mo9 O89S 165.86(17) . . ?
O89 Mo9 O89S 71.63(13) . . ?
O910 Mo9 O89S 78.56(14) . . ?
O91S Mo9 O89S 77.18(12) . . ?
O10A Mo10 O10C 104.15(19) . . ?
O10A Mo10 O910 100.39(17) . . ?
O10C Mo10 O910 99.59(16) . . ?
O10A Mo10 O610 97.76(16) . . ?
O10C Mo10 O610 100.14(16) . . ?
O910 Mo10 O610 148.93(16) . . ?
O10A Mo10 O61S 159.95(17) . . ?
O10C Mo10 O61S 94.86(16) . . ?
O910 Mo10 O61S 82.37(14) . . ?
O610 Mo10 O61S 72.26(13) . . ?
O10A Mo10 O91S 89.94(16) . . ?
O10C Mo10 O91S 164.49(15) . . ?
O910 Mo10 O91S 71.03(13) . . ?
O610 Mo10 O91S 84.05(13) . . ?
O61S Mo10 O91S 72.04(12) . . ?
N14 Cu1 N12 179.70(18) . . ?
N14 Cu1 N13 87.51(19) . . ?
N12 Cu1 N13 92.79(19) . . ?
N14 Cu1 N11 93.57(19) . . ?
N12 Cu1 N11 86.13(19) . . ?
N13 Cu1 N11 178.74(16) . . ?
N14 Cu1 O1C 91.38(16) . . ?
N12 Cu1 O1C 88.56(15) . . ?
N13 Cu1 O1C 92.21(16) . . ?
N11 Cu1 O1C 88.41(16) . . ?
N14 Cu1 O6C 87.53(16) . . ?
N12 Cu1 O6C 92.52(15) . . ?
N13 Cu1 O6C 89.23(16) . . ?
N11 Cu1 O6C 90.18(16) . . ?
O1C Cu1 O6C 178.16(11) . . ?
N21 Cu2 N22 90.01(17) . . ?
N21 Cu2 N23 177.49(19) . . ?
N22 Cu2 N23 91.30(18) . . ?
N21 Cu2 N24 88.22(18) . . ?
N22 Cu2 N24 178.22(19) . . ?
N23 Cu2 N24 90.46(19) . . ?
N21 Cu2 O10C 91.67(16) . . ?
N22 Cu2 O10C 88.16(16) . . ?
N23 Cu2 O10C 90.51(16) . . ?
N24 Cu2 O10C 92.00(17) . . ?
N31 Cu3 N33 177.9(2) . . ?
N31 Cu3 N34 89.91(18) . . ?
N33 Cu3 N34 88.44(18) . . ?
N31 Cu3 N32 91.21(18) . . ?
N33 Cu3 N32 90.51(18) . . ?
N34 Cu3 N32 176.68(19) . . ?
N31 Cu3 O5C 88.08(16) . . ?
N33 Cu3 O5C 90.59(17) . . ?
N34 Cu3 O5C 91.33(17) . . ?
N32 Cu3 O5C 91.83(16) . . ?
N42 Cu4 O1W 89.1(2) . . ?
N42 Cu4 N43 171.5(2) . . ?
O1W Cu4 N43 88.4(2) . . ?
N42 Cu4 N41 90.3(2) . . ?
O1W Cu4 N41 177.8(2) . . ?
N43 Cu4 N41 91.9(2) . . ?
N42 Cu4 O1D 98.1(2) . . ?
O1W Cu4 O1D 87.35(19) . . ?
N43 Cu4 O1D 89.9(2) . . ?
N41 Cu4 O1D 94.8(2) . . ?
O1S1 S1 O2S 113.0(2) . . ?
O1S1 S1 O34S 110.8(2) . . ?
O2S S1 O34S 108.3(2) . . ?
O1S1 S1 O15S 110.9(2) . . ?
O2S S1 O15S 106.3(2) . . ?
O34S S1 O15S 107.2(2) . . ?
O1S2 S2 O1S 112.3(2) . . ?
O1S2 S2 O23S 111.3(2) . . ?
O1S S2 O23S 106.7(2) . . ?
O1S2 S2 O45S 110.7(2) . . ?
O1S S2 O45S 108.8(2) . . ?
O23S S2 O45S 106.9(2) . . ?
O1S3 S3 O6S 112.8(2) . . ?
O1S3 S3 O91S 110.9(2) . . ?
O6S S3 O91S 108.5(2) . . ?
O1S3 S3 O78S 110.9(2) . . ?
O6S S3 O78S 105.9(2) . . ?
O91S S3 O78S 107.5(2) . . ?
O1S4 S4 O7S 112.8(2) . . ?
O1S4 S4 O89S 111.0(2) . . ?
O7S S4 O89S 107.4(2) . . ?
O1S4 S4 O61S 111.7(2) . . ?
O7S S4 O61S 105.6(2) . . ?
O89S S4 O61S 108.1(2) . . ?
N11 C111 C112 121.4(6) . . ?
N11 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
C113 C112 C111 119.2(6) . . ?
C113 C112 H112 120.4 . . ?
C111 C112 H112 120.4 . . ?
C114 C113 C112 118.6(7) . . ?
C114 C113 H113 120.7 . . ?
C112 C113 H113 120.7 . . ?
C115 C114 C113 119.5(7) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
N11 C115 C114 123.2(6) . . ?
N11 C115 H115 118.4 . . ?
C114 C115 H115 118.4 . . ?
N12 C121 C122 122.3(5) . . ?
N12 C121 H121 118.9 . . ?
C122 C121 H121 118.9 . . ?
C121 C122 C123 119.6(6) . . ?
C121 C122 H122 120.2 . . ?
C123 C122 H122 120.2 . . ?
C124 C123 C122 118.7(6) . . ?
C124 C123 H123 120.6 . . ?
C122 C123 H123 120.6 . . ?
C125 C124 C123 118.2(5) . . ?
C125 C124 H124 120.9 . . ?
C123 C124 H124 120.9 . . ?
N12 C125 C124 124.6(6) . . ?
N12 C125 H125 117.7 . . ?
C124 C125 H125 117.7 . . ?
N13 C131 C132 121.8(6) . . ?
N13 C131 H131 119.1 . . ?
C132 C131 H131 119.1 . . ?
C133 C132 C131 119.8(6) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 H132 120.1 . . ?
C132 C133 C134 118.3(7) . . ?
C132 C133 H133 120.8 . . ?
C134 C133 H133 120.8 . . ?
C135 C134 C133 119.4(7) . . ?
C135 C134 H134 120.3 . . ?
C133 C134 H134 120.3 . . ?
N13 C135 C134 123.4(6) . . ?
N13 C135 H135 118.3 . . ?
C134 C135 H135 118.3 . . ?
C142 C141 N14 121.9(5) . . ?
C142 C141 H141 119.0 . . ?
N14 C141 H141 119.0 . . ?
C143 C142 C141 119.8(6) . . ?
C143 C142 H142 120.1 . . ?
C141 C142 H142 120.1 . . ?
C142 C143 C144 119.2(6) . . ?
C142 C143 H143 120.4 . . ?
C144 C143 H143 120.4 . . ?
C143 C144 C145 118.1(5) . . ?
C143 C144 H144 120.9 . . ?
C145 C144 H144 120.9 . . ?
N14 C145 C144 124.3(6) . . ?
N14 C145 H145 117.8 . . ?
C144 C145 H145 117.8 . . ?
N21 C211 C212 122.9(5) . . ?
N21 C211 H211 118.5 . . ?
C212 C211 H211 118.5 . . ?
C213 C212 C211 118.8(6) . . ?
C213 C212 H212 120.6 . . ?
C211 C212 H212 120.6 . . ?
C212 C213 C214 119.9(6) . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C215 C214 C213 117.6(6) . . ?
C215 C214 H214 121.2 . . ?
C213 C214 H214 121.2 . . ?
N21 C215 C214 122.6(6) . . ?
N21 C215 H215 118.7 . . ?
C214 C215 H215 118.7 . . ?
N22 C221 C222 122.8(6) . . ?
N22 C221 H221 118.6 . . ?
C222 C221 H221 118.6 . . ?
C223 C222 C221 118.6(7) . . ?
C223 C222 H222 120.7 . . ?
C221 C222 H222 120.7 . . ?
C222 C223 C224 120.1(6) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
C223 C224 C225 117.9(7) . . ?
C223 C224 H224 121.1 . . ?
C225 C224 H224 121.1 . . ?
N22 C225 C224 122.9(6) . . ?
N22 C225 H225 118.5 . . ?
C224 C225 H225 118.5 . . ?
N23 C231 C232 122.3(6) . . ?
N23 C231 H231 118.8 . . ?
C232 C231 H231 118.8 . . ?
C233 C232 C231 119.7(6) . . ?
C233 C232 H232 120.1 . . ?
C231 C232 H232 120.1 . . ?
C232 C233 C234 118.7(6) . . ?
C232 C233 H233 120.6 . . ?
C234 C233 H233 120.6 . . ?
C235 C234 C233 119.0(6) . . ?
C235 C234 H234 120.5 . . ?
C233 C234 H234 120.5 . . ?
N23 C235 C234 122.6(6) . . ?
N23 C235 H235 118.7 . . ?
C234 C235 H235 118.7 . . ?
N24 C241 C242 124.6(8) . . ?
N24 C241 H241 117.7 . . ?
C242 C241 H241 117.7 . . ?
C241 C242 C243 117.8(8) . . ?
C241 C242 H242 121.1 . . ?
C243 C242 H242 121.1 . . ?
C244 C243 C242 118.8(7) . . ?
C244 C243 H243 120.6 . . ?
C242 C243 H243 120.6 . . ?
C245 C244 C243 119.2(8) . . ?
C245 C244 H244 120.4 . . ?
C243 C244 H244 120.4 . . ?
N24 C245 C244 122.6(7) . . ?
N24 C245 H245 118.7 . . ?
C244 C245 H245 118.7 . . ?
N31 C311 C312 123.0(6) . . ?
N31 C311 H311 118.5 . . ?
C312 C311 H311 118.5 . . ?
C313 C312 C311 117.7(7) . . ?
C313 C312 H312 121.1 . . ?
C311 C312 H312 121.1 . . ?
C314 C313 C312 119.8(6) . . ?
C314 C313 H313 120.1 . . ?
C312 C313 H313 120.1 . . ?
C313 C314 C315 119.0(7) . . ?
C313 C314 H314 120.5 . . ?
C315 C314 H314 120.5 . . ?
N31 C315 C314 122.5(7) . . ?
N31 C315 H315 118.7 . . ?
C314 C315 H315 118.7 . . ?
N32 C321 C322 122.4(6) . . ?
N32 C321 H321 118.8 . . ?
C322 C321 H321 118.8 . . ?
C323 C322 C321 119.9(6) . . ?
C323 C322 H322 120.1 . . ?
C321 C322 H322 120.1 . . ?
C322 C323 C324 118.2(6) . . ?
C322 C323 H323 120.9 . . ?
C324 C323 H323 120.9 . . ?
C325 C324 C323 119.1(6) . . ?
C325 C324 H324 120.4 . . ?
C323 C324 H324 120.4 . . ?
N32 C325 C324 122.8(6) . . ?
N32 C325 H325 118.6 . . ?
C324 C325 H325 118.6 . . ?
N33 C331 C332 124.5(7) . . ?
N33 C331 H331 117.7 . . ?
C332 C331 H331 117.7 . . ?
C331 C332 C333 118.7(7) . . ?
C331 C332 H332 120.7 . . ?
C333 C332 H332 120.7 . . ?
C334 C333 C332 117.7(7) . . ?
C334 C333 H333 121.2 . . ?
C332 C333 H333 121.2 . . ?
C333 C334 C335 119.9(7) . . ?
C333 C334 H334 120.1 . . ?
C335 C334 H334 120.1 . . ?
N33 C335 C334 122.3(6) . . ?
N33 C335 H335 118.9 . . ?
C334 C335 H335 118.9 . . ?
N34 C341 C342 122.2(6) . . ?
N34 C341 H341 118.9 . . ?
C342 C341 H341 118.9 . . ?
C341 C342 C343 119.1(6) . . ?
C341 C342 H342 120.4 . . ?
C343 C342 H342 120.4 . . ?
C344 C343 C342 118.4(6) . . ?
C344 C343 H343 120.8 . . ?
C342 C343 H343 120.8 . . ?
C343 C344 C345 119.2(6) . . ?
C343 C344 H344 120.4 . . ?
C345 C344 H344 120.4 . . ?
N34 C345 C344 123.0(6) . . ?
N34 C345 H345 118.5 . . ?
C344 C345 H345 118.5 . . ?
N41 C411 C412 124.4(7) . . ?
N41 C411 H411 117.8 . . ?
C412 C411 H411 117.8 . . ?
C411 C412 C413 118.1(7) . . ?
C411 C412 H412 121.0 . . ?
C413 C412 H412 121.0 . . ?
C414 C413 C412 115.9(7) . . ?
C414 C413 H413 122.1 . . ?
C412 C413 H413 122.1 . . ?
C415 C414 C413 120.0(7) . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
N41 C415 C414 124.3(7) . . ?
N41 C415 H415 117.8 . . ?
C414 C415 H415 117.8 . . ?
C422 C421 N42 122.6(6) . . ?
C422 C421 H421 118.7 . . ?
N42 C421 H421 118.7 . . ?
C423 C422 C421 120.7(6) . . ?
C423 C422 H422 119.7 . . ?
C421 C422 H422 119.7 . . ?
C422 C423 C424 117.6(6) . . ?
C422 C423 H423 121.2 . . ?
C424 C423 H423 121.2 . . ?
C423 C424 C425 121.9(7) . . ?
C423 C424 H424 119.0 . . ?
C425 C424 H424 119.0 . . ?
C424 C425 N42 121.8(6) . . ?
C424 C425 H425 119.1 . . ?
N42 C425 H425 119.1 . . ?
N43 C431 C432 124.7(7) . . ?
N43 C431 H431 117.6 . . ?
C432 C431 H431 117.6 . . ?
C433 C432 C431 121.0(8) . . ?
C433 C432 H432 119.5 . . ?
C431 C432 H432 119.5 . . ?
C432 C433 C434 116.0(7) . . ?
C432 C433 H433 122.0 . . ?
C434 C433 H433 122.0 . . ?
C435 C434 C433 119.7(7) . . ?
C435 C434 H434 120.1 . . ?
C433 C434 H434 120.1 . . ?
C434 C435 N43 123.0(7) . . ?
C434 C435 H435 118.5 . . ?
N43 C435 H435 118.5 . . ?
N1D C1D H1D1 109.5 . . ?
N1D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
N1D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
O1D C2D N1D 126.0(7) . . ?
O1D C2D H2D 117.0 . . ?
N1D C2D H2D 117.0 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
N2D C4D H4D1 109.5 . . ?
N2D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
N2D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
N2D C5D H5D1 109.5 . . ?
N2D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
N2D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
O2D C6D N2D 122.3(11) . . ?
O2D C6D H6D 118.9 . . ?
N2D C6D H6D 118.9 . . ?
C115 N11 C111 117.9(5) . . ?
C115 N11 Cu1 120.4(4) . . ?
C111 N11 Cu1 121.5(4) . . ?
C125 N12 C121 116.7(5) . . ?
C125 N12 Cu1 124.3(4) . . ?
C121 N12 Cu1 118.9(4) . . ?
C135 N13 C131 117.3(5) . . ?
C135 N13 Cu1 120.8(4) . . ?
C131 N13 Cu1 121.9(4) . . ?
C145 N14 C141 116.6(5) . . ?
C145 N14 Cu1 124.0(4) . . ?
C141 N14 Cu1 119.3(4) . . ?
C215 N21 C211 118.1(5) . . ?
C215 N21 Cu2 121.0(4) . . ?
C211 N21 Cu2 120.0(4) . . ?
C225 N22 C221 117.7(5) . . ?
C225 N22 Cu2 121.0(4) . . ?
C221 N22 Cu2 121.3(4) . . ?
C235 N23 C231 117.5(5) . . ?
C235 N23 Cu2 122.2(4) . . ?
C231 N23 Cu2 120.3(4) . . ?
C241 N24 C245 117.0(6) . . ?
C241 N24 Cu2 122.2(5) . . ?
C245 N24 Cu2 120.7(4) . . ?
C311 N31 C315 117.9(5) . . ?
C311 N31 Cu3 120.7(4) . . ?
C315 N31 Cu3 121.4(4) . . ?
C321 N32 C325 117.6(5) . . ?
C321 N32 Cu3 120.2(4) . . ?
C325 N32 Cu3 122.2(4) . . ?
C331 N33 C335 116.9(5) . . ?
C331 N33 Cu3 121.9(4) . . ?
C335 N33 Cu3 121.1(4) . . ?
C345 N34 C341 118.0(5) . . ?
C345 N34 Cu3 119.7(4) . . ?
C341 N34 Cu3 121.8(4) . . ?
C415 N41 C411 117.3(6) . . ?
C415 N41 Cu4 123.4(5) . . ?
C411 N41 Cu4 119.3(5) . . ?
C425 N42 C421 115.3(5) . . ?
C425 N42 Cu4 122.5(4) . . ?
C421 N42 Cu4 122.2(4) . . ?
C431 N43 C435 115.6(6) . . ?
C431 N43 Cu4 123.5(4) . . ?
C435 N43 Cu4 120.5(5) . . ?
C2D N1D C3D 118.4(7) . . ?
C2D N1D C1D 118.6(7) . . ?
C3D N1D C1D 122.2(7) . . ?
C6D N2D C4D 127.0(10) . . ?
C6D N2D C5D 116.4(10) . . ?
C4D N2D C5D 116.4(10) . . ?
C9DA N3D C8DA 46(2) . . ?
C9DA N3D C7DA 67(2) . . ?
C8DA N3D C7DA 108.0(18) . . ?
C9DB N3D C7DB 43(2) . . ?
C9DB N3D C8DB 75(2) . . ?
C7DB N3D C8DB 117(2) . . ?
Mo1 O12 Mo2 151.2(2) . . ?
Mo1 O15 Mo5 127.11(19) . . ?
Mo3 O23 Mo2 126.4(2) . . ?
Mo3 O34 Mo4 126.94(19) . . ?
Mo5 O45 Mo4 126.68(19) . . ?
Mo6 O67 Mo7 152.0(2) . . ?
Mo7 O78 Mo8 125.76(19) . . ?
Mo8 O89 Mo9 127.39(18) . . ?
Mo6 O610 Mo10 127.22(19) . . ?
Mo10 O910 Mo9 126.82(18) . . ?
Mo1 O1C Cu1 173.0(2) . . ?
Mo5 O5C Cu3 161.0(2) . . ?
Mo6 O6C Cu1 178.5(2) . . ?
Mo10 O10C Cu2 164.1(2) . . ?
S2 O1S Mo1 126.0(2) . . ?
S1 O2S Mo2 124.3(2) . . ?
S3 O6S Mo6 124.79(19) . . ?
S4 O7S Mo7 124.0(2) . . ?
S1 O15S Mo5 131.0(2) . . ?
S1 O15S Mo1 135.4(2) . . ?
Mo5 O15S Mo1 92.41(13) . . ?
S2 O23S Mo3 131.9(2) . . ?
S2 O23S Mo2 133.8(2) . . ?
Mo3 O23S Mo2 93.70(13) . . ?
S1 O34S Mo4 129.1(2) . . ?
S1 O34S Mo3 131.7(2) . . ?
Mo4 O34S Mo3 89.93(12) . . ?
S2 O45S Mo5 131.47(19) . . ?
S2 O45S Mo4 128.5(2) . . ?
Mo5 O45S Mo4 90.26(12) . . ?
S4 O61S Mo10 129.8(2) . . ?
S4 O61S Mo6 136.8(2) . . ?
Mo10 O61S Mo6 92.44(12) . . ?
S3 O78S Mo8 130.06(19) . . ?
S3 O78S Mo7 135.7(2) . . ?
Mo8 O78S Mo7 93.65(12) . . ?
S4 O89S Mo8 132.8(2) . . ?
S4 O89S Mo9 127.6(2) . . ?
Mo8 O89S Mo9 89.07(11) . . ?
S3 O91S Mo9 127.9(2) . . ?
S3 O91S Mo10 132.5(2) . . ?
Mo9 O91S Mo10 90.37(12) . . ?
C2D O1D Cu4 126.0(5) . . ?
Cu4 O1W H1WA 100(6) . . ?
Cu4 O1W H1WB 101(6) . . ?
H1WA O1W H1WB 100(4) . . ?
O3DA C7DA N3D 93(2) . . ?
O3DA C7DA C9DA 55(2) . . ?
N3D C7DA C9DA 47.9(18) . . ?
C9DA C8DA N3D 59(3) . . ?
C8DA C9DA N3D 75(3) . . ?
C8DA C9DA O3DA 177(5) . . ?
N3D C9DA O3DA 104(3) . . ?
C8DA C9DA C7DA 129(4) . . ?
N3D C9DA C7DA 65(2) . . ?
O3DA C9DA C7DA 51(2) . . ?
C7DA O3DA C9DA 74(2) . . ?
C9DB C7DB N3D 53(3) . . ?
O3DB C8DB N3D 87(2) . . ?
O3DB C8DB C9DB 49(2) . . ?
N3D C8DB C9DB 40.8(16) . . ?
C7DB C9DB N3D 84(4) . . ?
C7DB C9DB O3DB 172(5) . . ?
N3D C9DB O3DB 101(3) . . ?
C7DB C9DB C8DB 146(5) . . ?
N3D C9DB C8DB 64(2) . . ?
O3DB C9DB C8DB 40.9(18) . . ?
C8DB O3DB C9DB 90(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1A 1.700(4) . ?
Mo1 O1C 1.712(3) . ?
Mo1 O12 1.885(4) . ?
Mo1 O15 1.894(4) . ?
Mo1 O1S 2.330(4) . ?
Mo1 O15S 2.449(3) . ?
Mo2 O2A 1.689(4) . ?
Mo2 O2B 1.703(4) . ?
Mo2 O12 1.896(4) . ?
Mo2 O23 1.917(4) . ?
Mo2 O2S 2.353(4) . ?
Mo2 O23S 2.413(4) . ?
Mo3 O3B 1.697(4) . ?
Mo3 O3A 1.718(4) . ?
Mo3 O34 1.898(4) . ?
Mo3 O23 1.908(4) . ?
Mo3 O23S 2.264(4) . ?
Mo3 O34S 2.423(4) . ?
Mo4 O4B 1.688(5) . ?
Mo4 O4A 1.701(4) . ?
Mo4 O45 1.906(4) . ?
Mo4 O34 1.920(4) . ?
Mo4 O34S 2.410(4) . ?
Mo4 O45S 2.422(3) . ?
Mo5 O5A 1.698(4) . ?
Mo5 O5C 1.716(4) . ?
Mo5 O45 1.907(4) . ?
Mo5 O15 1.915(3) . ?
Mo5 O15S 2.273(4) . ?
Mo5 O45S 2.386(4) . ?
Mo6 O6A 1.710(4) . ?
Mo6 O6C 1.712(4) . ?
Mo6 O67 1.889(4) . ?
Mo6 O610 1.890(3) . ?
Mo6 O6S 2.326(4) . ?
Mo6 O61S 2.465(3) . ?
Mo7 O7A 1.679(4) . ?
Mo7 O7B 1.708(4) . ?
Mo7 O67 1.889(4) . ?
Mo7 O78 1.901(3) . ?
Mo7 O7S 2.379(4) . ?
Mo7 O78S 2.399(3) . ?
Mo8 O8B 1.704(4) . ?
Mo8 O8A 1.717(4) . ?
Mo8 O89 1.910(4) . ?
Mo8 O78 1.927(3) . ?
Mo8 O78S 2.270(3) . ?
Mo8 O89S 2.439(4) . ?
Mo9 O9A 1.693(4) . ?
Mo9 O9B 1.698(4) . ?
Mo9 O89 1.910(4) . ?
Mo9 O910 1.917(4) . ?
Mo9 O91S 2.388(3) . ?
Mo9 O89S 2.444(3) . ?
Mo10 O10A 1.701(4) . ?
Mo10 O10C 1.716(4) . ?
Mo10 O910 1.898(3) . ?
Mo10 O610 1.919(3) . ?
Mo10 O61S 2.257(4) . ?
Mo10 O91S 2.422(4) . ?
Cu1 N14 2.044(5) . ?
Cu1 N12 2.044(5) . ?
Cu1 N13 2.051(5) . ?
Cu1 N11 2.062(5) . ?
Cu1 O1C 2.362(3) . ?
Cu1 O6C 2.366(4) . ?
Cu2 N21 2.023(4) . ?
Cu2 N22 2.022(5) . ?
Cu2 N23 2.026(4) . ?
Cu2 N24 2.033(5) . ?
Cu2 O10C 2.378(4) . ?
Cu3 N31 2.025(5) . ?
Cu3 N33 2.025(5) . ?
Cu3 N34 2.031(4) . ?
Cu3 N32 2.031(4) . ?
Cu3 O5C 2.335(4) . ?
Cu4 N42 1.981(5) . ?
Cu4 O1W 2.016(5) . ?
Cu4 N43 2.025(6) . ?
Cu4 N41 2.052(6) . ?
Cu4 O1D 2.246(5) . ?
S1 O1S1 1.433(4) . ?
S1 O2S 1.475(4) . ?
S1 O34S 1.517(4) . ?
S1 O15S 1.518(4) . ?
S2 O1S2 1.429(4) . ?
S2 O1S 1.456(4) . ?
S2 O23S 1.507(4) . ?
S2 O45S 1.509(4) . ?
S3 O1S3 1.433(4) . ?
S3 O6S 1.463(4) . ?
S3 O91S 1.508(4) . ?
S3 O78S 1.510(4) . ?
S4 O1S4 1.435(4) . ?
S4 O7S 1.478(4) . ?
S4 O89S 1.501(4) . ?
S4 O61S 1.513(4) . ?
C111 N11 1.352(8) . ?
C111 C112 1.389(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.377(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.368(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.364(9) . ?
C114 H114 0.9500 . ?
C115 N11 1.329(8) . ?
C115 H115 0.9500 . ?
C121 N12 1.365(8) . ?
C121 C122 1.368(9) . ?
C121 H121 0.9500 . ?
C122 C123 1.382(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.367(8) . ?
C124 H124 0.9500 . ?
C125 N12 1.333(7) . ?
C125 H125 0.9500 . ?
C131 N13 1.363(7) . ?
C131 C132 1.365(9) . ?
C131 H131 0.9500 . ?
C132 C133 1.368(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.378(10) . ?
C133 H133 0.9500 . ?
C134 C135 1.354(9) . ?
C134 H134 0.9500 . ?
C135 N13 1.331(8) . ?
C135 H135 0.9500 . ?
C141 C142 1.371(9) . ?
C141 N14 1.376(8) . ?
C141 H141 0.9500 . ?
C142 C143 1.370(9) . ?
C142 H142 0.9500 . ?
C143 C144 1.376(9) . ?
C143 H143 0.9500 . ?
C144 C145 1.382(8) . ?
C144 H144 0.9500 . ?
C145 N14 1.324(7) . ?
C145 H145 0.9500 . ?
C211 N21 1.344(7) . ?
C211 C212 1.366(8) . ?
C211 H211 0.9500 . ?
C212 C213 1.360(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.393(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(8) . ?
C214 H214 0.9500 . ?
C215 N21 1.331(7) . ?
C215 H215 0.9500 . ?
C221 N22 1.335(8) . ?
C221 C222 1.385(9) . ?
C221 H221 0.9500 . ?
C222 C223 1.354(10) . ?
C222 H222 0.9500 . ?
C223 C224 1.373(11) . ?
C223 H223 0.9500 . ?
C224 C225 1.390(9) . ?
C224 H224 0.9500 . ?
C225 N22 1.331(8) . ?
C225 H225 0.9500 . ?
C231 N23 1.349(7) . ?
C231 C232 1.365(8) . ?
C231 H231 0.9500 . ?
C232 C233 1.362(9) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(9) . ?
C233 H233 0.9500 . ?
C234 C235 1.364(8) . ?
C234 H234 0.9500 . ?
C235 N23 1.347(7) . ?
C235 H235 0.9500 . ?
C241 N24 1.316(8) . ?
C241 C242 1.376(11) . ?
C241 H241 0.9500 . ?
C242 C243 1.386(13) . ?
C242 H242 0.9500 . ?
C243 C244 1.378(12) . ?
C243 H243 0.9500 . ?
C244 C245 1.370(9) . ?
C244 H244 0.9500 . ?
C245 N24 1.354(8) . ?
C245 H245 0.9500 . ?
C311 N31 1.330(8) . ?
C311 C312 1.390(9) . ?
C311 H311 0.9500 . ?
C312 C313 1.377(11) . ?
C312 H312 0.9500 . ?
C313 C314 1.362(11) . ?
C313 H313 0.9500 . ?
C314 C315 1.378(9) . ?
C314 H314 0.9500 . ?
C315 N31 1.339(8) . ?
C315 H315 0.9500 . ?
C321 N32 1.344(7) . ?
C321 C322 1.376(8) . ?
C321 H321 0.9500 . ?
C322 C323 1.368(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.396(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.365(9) . ?
C324 H324 0.9500 . ?
C325 N32 1.350(7) . ?
C325 H325 0.9500 . ?
C331 N33 1.319(8) . ?
C331 C332 1.369(10) . ?
C331 H331 0.9500 . ?
C332 C333 1.396(12) . ?
C332 H332 0.9500 . ?
C333 C334 1.370(11) . ?
C333 H333 0.9500 . ?
C334 C335 1.384(9) . ?
C334 H334 0.9500 . ?
C335 N33 1.353(8) . ?
C335 H335 0.9500 . ?
C341 N34 1.333(8) . ?
C341 C342 1.374(9) . ?
C341 H341 0.9500 . ?
C342 C343 1.389(10) . ?
C342 H342 0.9500 . ?
C343 C344 1.358(10) . ?
C343 H343 0.9500 . ?
C344 C345 1.373(9) . ?
C344 H344 0.9500 . ?
C345 N34 1.332(7) . ?
C345 H345 0.9500 . ?
C411 N41 1.329(9) . ?
C411 C412 1.347(10) . ?
C411 H411 0.9500 . ?
C412 C413 1.410(11) . ?
C412 H412 0.9500 . ?
C413 C414 1.402(12) . ?
C413 H413 0.9500 . ?
C414 C415 1.331(10) . ?
C414 H414 0.9500 . ?
C415 N41 1.295(8) . ?
C415 H415 0.9500 . ?
C421 C422 1.362(9) . ?
C421 N42 1.373(8) . ?
C421 H421 0.9500 . ?
C422 C423 1.343(10) . ?
C422 H422 0.9500 . ?
C423 C424 1.351(10) . ?
C423 H423 0.9500 . ?
C424 C425 1.353(9) . ?
C424 H424 0.9500 . ?
C425 N42 1.363(8) . ?
C425 H425 0.9500 . ?
C431 N43 1.314(9) . ?
C431 C432 1.358(10) . ?
C431 H431 0.9500 . ?
C432 C433 1.339(10) . ?
C432 H432 0.9500 . ?
C433 C434 1.418(11) . ?
C433 H433 0.9500 . ?
C434 C435 1.352(10) . ?
C434 H434 0.9500 . ?
C435 N43 1.357(8) . ?
C435 H435 0.9500 . ?
C1D N1D 1.489(10) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D O1D 1.203(9) . ?
C2D N1D 1.338(10) . ?
C2D H2D 0.9500 . ?
C3D N1D 1.445(10) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C4D N2D 1.368(12) . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C5D N2D 1.501(14) . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
C6D O2D 1.270(11) . ?
C6D N2D 1.339(12) . ?
C6D H6D 0.9500 . ?
N3D C9DA 1.30(4) . ?
N3D C9DB 1.31(4) . ?
N3D C8DA 1.46(3) . ?
N3D C7DA 1.59(3) . ?
N3D C7DB 1.63(4) . ?
N3D C8DB 1.80(4) . ?
O1W H1WA 0.92(2) . ?
O1W H1WB 0.90(2) . ?
C7DA O3DA 1.31(3) . ?
C7DA C9DA 1.62(5) . ?
C8DA C9DA 1.10(4) . ?
C9DA O3DA 1.37(4) . ?
C7DB C9DB 1.11(5) . ?
C8DB O3DB 1.27(4) . ?
C8DB C9DB 1.94(6) . ?
C9DB O3DB 1.47(4) . ?
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
N11 C111 C112 C113 -0.3(11) . . . . ?
C111 C112 C113 C114 -0.3(12) . . . . ?
C112 C113 C114 C115 0.1(12) . . . . ?
C113 C114 C115 N11 0.9(11) . . . . ?
N12 C121 C122 C123 0.3(10) . . . . ?
C121 C122 C123 C124 0.9(10) . . . . ?
C122 C123 C124 C125 -1.5(10) . . . . ?
C123 C124 C125 N12 0.9(10) . . . . ?
N13 C131 C132 C133 -0.2(11) . . . . ?
C131 C132 C133 C134 1.9(12) . . . . ?
C132 C133 C134 C135 -1.2(12) . . . . ?
C133 C134 C135 N13 -1.3(12) . . . . ?
N14 C141 C142 C143 -2.9(11) . . . . ?
C141 C142 C143 C144 1.2(12) . . . . ?
C142 C143 C144 C145 -0.2(11) . . . . ?
C143 C144 C145 N14 0.8(10) . . . . ?
N21 C211 C212 C213 0.5(9) . . . . ?
C211 C212 C213 C214 2.0(9) . . . . ?
C212 C213 C214 C215 -2.7(10) . . . . ?
C213 C214 C215 N21 0.9(9) . . . . ?
N22 C221 C222 C223 0.2(11) . . . . ?
C221 C222 C223 C224 1.3(12) . . . . ?
C222 C223 C224 C225 -2.1(12) . . . . ?
C223 C224 C225 N22 1.5(11) . . . . ?
N23 C231 C232 C233 -1.4(9) . . . . ?
C231 C232 C233 C234 3.3(9) . . . . ?
C232 C233 C234 C235 -3.2(9) . . . . ?
C233 C234 C235 N23 1.4(9) . . . . ?
N24 C241 C242 C243 0.8(14) . . . . ?
C241 C242 C243 C244 -0.9(14) . . . . ?
C242 C243 C244 C245 0.8(13) . . . . ?
C243 C244 C245 N24 -0.5(11) . . . . ?
N31 C311 C312 C313 -2.1(10) . . . . ?
C311 C312 C313 C314 1.9(11) . . . . ?
C312 C313 C314 C315 -0.8(12) . . . . ?
C313 C314 C315 N31 -0.2(11) . . . . ?
N32 C321 C322 C323 0.9(9) . . . . ?
C321 C322 C323 C324 -1.5(9) . . . . ?
C322 C323 C324 C325 1.9(9) . . . . ?
C323 C324 C325 N32 -1.7(9) . . . . ?
N33 C331 C332 C333 -1.6(13) . . . . ?
C331 C332 C333 C334 2.3(13) . . . . ?
C332 C333 C334 C335 -1.3(12) . . . . ?
C333 C334 C335 N33 -0.5(11) . . . . ?
N34 C341 C342 C343 -0.7(11) . . . . ?
C341 C342 C343 C344 3.0(11) . . . . ?
C342 C343 C344 C345 -3.1(10) . . . . ?
C343 C344 C345 N34 1.0(10) . . . . ?
N41 C411 C412 C413 -1.6(13) . . . . ?
C411 C412 C413 C414 -0.4(13) . . . . ?
C412 C413 C414 C415 1.0(13) . . . . ?
C413 C414 C415 N41 0.3(12) . . . . ?
N42 C421 C422 C423 -1.6(11) . . . . ?
C421 C422 C423 C424 1.6(11) . . . . ?
C422 C423 C424 C425 -1.7(11) . . . . ?
C423 C424 C425 N42 1.6(11) . . . . ?
N43 C431 C432 C433 -0.8(13) . . . . ?
C431 C432 C433 C434 0.7(12) . . . . ?
C432 C433 C434 C435 -0.6(11) . . . . ?
C433 C434 C435 N43 0.7(12) . . . . ?
C114 C115 N11 C111 -1.5(10) . . . . ?
C114 C115 N11 Cu1 -176.8(5) . . . . ?
C112 C111 N11 C115 1.2(9) . . . . ?
C112 C111 N11 Cu1 176.5(5) . . . . ?
C124 C125 N12 C121 0.2(9) . . . . ?
C124 C125 N12 Cu1 175.5(5) . . . . ?
C122 C121 N12 C125 -0.8(9) . . . . ?
C122 C121 N12 Cu1 -176.4(5) . . . . ?
C134 C135 N13 C131 3.0(10) . . . . ?
C134 C135 N13 Cu1 179.3(6) . . . . ?
C132 C131 N13 C135 -2.2(9) . . . . ?
C132 C131 N13 Cu1 -178.5(5) . . . . ?
C144 C145 N14 C141 -2.3(9) . . . . ?
C144 C145 N14 Cu1 -178.2(5) . . . . ?
C142 C141 N14 C145 3.3(9) . . . . ?
C142 C141 N14 Cu1 179.4(6) . . . . ?
C214 C215 N21 C211 1.5(8) . . . . ?
C214 C215 N21 Cu2 -167.9(5) . . . . ?
C212 C211 N21 C215 -2.2(8) . . . . ?
C212 C211 N21 Cu2 167.3(4) . . . . ?
C224 C225 N22 C221 0.0(9) . . . . ?
C224 C225 N22 Cu2 -178.6(5) . . . . ?
C222 C221 N22 C225 -0.8(9) . . . . ?
C222 C221 N22 Cu2 177.8(5) . . . . ?
C234 C235 N23 C231 0.5(8) . . . . ?
C234 C235 N23 Cu2 -178.6(5) . . . . ?
C232 C231 N23 C235 -0.5(8) . . . . ?
C232 C231 N23 Cu2 178.6(5) . . . . ?
C242 C241 N24 C245 -0.4(11) . . . . ?
C242 C241 N24 Cu2 177.4(7) . . . . ?
C244 C245 N24 C241 0.3(10) . . . . ?
C244 C245 N24 Cu2 -177.6(5) . . . . ?
C312 C311 N31 C315 1.2(9) . . . . ?
C312 C311 N31 Cu3 -177.1(5) . . . . ?
C314 C315 N31 C311 0.0(9) . . . . ?
C314 C315 N31 Cu3 178.3(5) . . . . ?
C322 C321 N32 C325 -0.6(8) . . . . ?
C322 C321 N32 Cu3 179.6(5) . . . . ?
C324 C325 N32 C321 1.0(8) . . . . ?
C324 C325 N32 Cu3 -179.2(5) . . . . ?
C332 C331 N33 C335 -0.2(11) . . . . ?
C332 C331 N33 Cu3 -177.3(6) . . . . ?
C334 C335 N33 C331 1.3(9) . . . . ?
C334 C335 N33 Cu3 178.4(5) . . . . ?
C344 C345 N34 C341 1.3(9) . . . . ?
C344 C345 N34 Cu3 -170.3(5) . . . . ?
C342 C341 N34 C345 -1.5(9) . . . . ?
C342 C341 N34 Cu3 170.0(5) . . . . ?
C414 C415 N41 C411 -2.2(11) . . . . ?
C414 C415 N41 Cu4 176.4(6) . . . . ?
C412 C411 N41 C415 2.9(12) . . . . ?
C412 C411 N41 Cu4 -175.7(7) . . . . ?
C424 C425 N42 C421 -1.4(10) . . . . ?
C424 C425 N42 Cu4 178.5(5) . . . . ?
C422 C421 N42 C425 1.4(9) . . . . ?
C422 C421 N42 Cu4 -178.5(5) . . . . ?
C432 C431 N43 C435 0.8(11) . . . . ?
C432 C431 N43 Cu4 -172.5(6) . . . . ?
C434 C435 N43 C431 -0.7(10) . . . . ?
C434 C435 N43 Cu4 172.8(6) . . . . ?
O1D C2D N1D C3D -177.2(8) . . . . ?
O1D C2D N1D C1D -7.8(12) . . . . ?
O2D C6D N2D C4D -5(2) . . . . ?
O2D C6D N2D C5D -179.6(12) . . . . ?
O1A Mo1 O12 Mo2 124.4(5) . . . . ?
O1C Mo1 O12 Mo2 -130.8(5) . . . . ?
O15 Mo1 O12 Mo2 -1.4(7) . . . . ?
O1S Mo1 O12 Mo2 -50.8(5) . . . . ?
O15S Mo1 O12 Mo2 36.5(5) . . . . ?
O2A Mo2 O12 Mo1 -148.7(5) . . . . ?
O2B Mo2 O12 Mo1 106.0(5) . . . . ?
O23 Mo2 O12 Mo1 -18.6(7) . . . . ?
O2S Mo2 O12 Mo1 -63.9(5) . . . . ?
O23S Mo2 O12 Mo1 23.2(5) . . . . ?
O1A Mo1 O15 Mo5 -90.0(3) . . . . ?
O1C Mo1 O15 Mo5 165.0(2) . . . . ?
O12 Mo1 O15 Mo5 35.4(4) . . . . ?
O1S Mo1 O15 Mo5 85.7(2) . . . . ?
O15S Mo1 O15 Mo5 -5.4(2) . . . . ?
O3B Mo3 O34 Mo4 80.0(3) . . . . ?
O3A Mo3 O34 Mo4 -173.6(2) . . . . ?
O23 Mo3 O34 Mo4 -46.3(4) . . . . ?
O23S Mo3 O34 Mo4 -77.4(2) . . . . ?
O34S Mo3 O34 Mo4 -4.2(2) . . . . ?
O6A Mo6 O67 Mo7 -124.2(5) . . . . ?
O6C Mo6 O67 Mo7 130.0(5) . . . . ?
O610 Mo6 O67 Mo7 -1.7(7) . . . . ?
O6S Mo6 O67 Mo7 51.0(5) . . . . ?
O61S Mo6 O67 Mo7 -37.1(5) . . . . ?
O7A Mo7 O67 Mo6 -109.0(5) . . . . ?
O7B Mo7 O67 Mo6 144.1(5) . . . . ?
O78 Mo7 O67 Mo6 18.1(7) . . . . ?
O7S Mo7 O67 Mo6 64.1(5) . . . . ?
O78S Mo7 O67 Mo6 -23.4(5) . . . . ?
O6A Mo6 O610 Mo10 88.7(3) . . . . ?
O6C Mo6 O610 Mo10 -165.6(2) . . . . ?
O67 Mo6 O610 Mo10 -33.5(4) . . . . ?
O6S Mo6 O610 Mo10 -86.9(2) . . . . ?
O61S Mo6 O610 Mo10 4.61(19) . . . . ?
O10A Mo10 O910 Mo9 -81.6(3) . . . . ?
O10C Mo10 O910 Mo9 172.0(2) . . . . ?
O610 Mo10 O910 Mo9 43.2(4) . . . . ?
O61S Mo10 O910 Mo9 78.3(2) . . . . ?
O91S Mo10 O910 Mo9 4.8(2) . . . . ?
O5A Mo5 O5C Cu3 12.3(7) . . . . ?
O45 Mo5 O5C Cu3 -91.0(6) . . . . ?
O15 Mo5 O5C Cu3 113.6(6) . . . . ?
O15S Mo5 O5C Cu3 -173.8(6) . . . . ?
O45S Mo5 O5C Cu3 -137.3(6) . . . . ?
O10A Mo10 O10C Cu2 -7.7(8) . . . . ?
O910 Mo10 O10C Cu2 95.7(7) . . . . ?
O610 Mo10 O10C Cu2 -108.4(7) . . . . ?
O61S Mo10 O10C Cu2 178.8(7) . . . . ?
O91S Mo10 O10C Cu2 147.1(6) . . . . ?
O1S2 S2 O1S Mo1 178.3(2) . . . . ?
O23S S2 O1S Mo1 -59.5(3) . . . . ?
O45S S2 O1S Mo1 55.5(3) . . . . ?
O1S1 S1 O2S Mo2 179.4(2) . . . . ?
O34S S1 O2S Mo2 56.2(3) . . . . ?
O15S S1 O2S Mo2 -58.7(3) . . . . ?
O1S3 S3 O6S Mo6 -178.5(2) . . . . ?
O91S S3 O6S Mo6 -55.2(3) . . . . ?
O78S S3 O6S Mo6 59.9(3) . . . . ?
O1S4 S4 O7S Mo7 -179.4(2) . . . . ?
O89S S4 O7S Mo7 -56.8(3) . . . . ?
O61S S4 O7S Mo7 58.4(3) . . . . ?
O1S1 S1 O15S Mo5 -68.8(3) . . . . ?
O2S S1 O15S Mo5 168.0(3) . . . . ?
O34S S1 O15S Mo5 52.3(3) . . . . ?
O1S1 S1 O15S Mo1 127.4(3) . . . . ?
O2S S1 O15S Mo1 4.2(4) . . . . ?
O34S S1 O15S Mo1 -111.5(3) . . . . ?
O1S2 S2 O23S Mo3 -66.4(3) . . . . ?
O1S S2 O23S Mo3 170.8(3) . . . . ?
O45S S2 O23S Mo3 54.5(3) . . . . ?
O1S2 S2 O23S Mo2 124.8(3) . . . . ?
O1S S2 O23S Mo2 1.9(4) . . . . ?
O45S S2 O23S Mo2 -114.3(3) . . . . ?
O1S1 S1 O34S Mo4 81.5(3) . . . . ?
O2S S1 O34S Mo4 -154.0(2) . . . . ?
O15S S1 O34S Mo4 -39.7(3) . . . . ?
O1S1 S1 O34S Mo3 -142.4(3) . . . . ?
O2S S1 O34S Mo3 -17.9(3) . . . . ?
O15S S1 O34S Mo3 96.4(3) . . . . ?
O1S2 S2 O45S Mo5 -142.2(3) . . . . ?
O1S S2 O45S Mo5 -18.3(3) . . . . ?
O23S S2 O45S Mo5 96.5(3) . . . . ?
O1S2 S2 O45S Mo4 82.6(3) . . . . ?
O1S S2 O45S Mo4 -153.6(2) . . . . ?
O23S S2 O45S Mo4 -38.7(3) . . . . ?
O1S4 S4 O61S Mo10 66.1(3) . . . . ?
O7S S4 O61S Mo10 -171.0(2) . . . . ?
O89S S4 O61S Mo10 -56.3(3) . . . . ?
O1S4 S4 O61S Mo6 -128.3(3) . . . . ?
O7S S4 O61S Mo6 -5.4(4) . . . . ?
O89S S4 O61S Mo6 109.3(3) . . . . ?
O1S3 S3 O78S Mo8 64.9(3) . . . . ?
O6S S3 O78S Mo8 -172.3(2) . . . . ?
O91S S3 O78S Mo8 -56.5(3) . . . . ?
O1S3 S3 O78S Mo7 -126.5(3) . . . . ?
O6S S3 O78S Mo7 -3.7(4) . . . . ?
O91S S3 O78S Mo7 112.2(3) . . . . ?
O1S4 S4 O89S Mo8 143.9(3) . . . . ?
O7S S4 O89S Mo8 20.2(3) . . . . ?
O61S S4 O89S Mo8 -93.3(3) . . . . ?
O1S4 S4 O89S Mo9 -83.0(3) . . . . ?
O7S S4 O89S Mo9 153.4(2) . . . . ?
O61S S4 O89S Mo9 39.8(3) . . . . ?
O1S3 S3 O91S Mo9 -79.1(3) . . . . ?
O6S S3 O91S Mo9 156.4(2) . . . . ?
O78S S3 O91S Mo9 42.3(3) . . . . ?
O1S3 S3 O91S Mo10 144.4(3) . . . . ?
O6S S3 O91S Mo10 20.0(3) . . . . ?
O78S S3 O91S Mo10 -94.2(3) . . . . ?
N1D C2D O1D Cu4 145.7(6) . . . . ?
C9DA N3D C7DA O3DA -34(3) . . . . ?
C8DA N3D C7DA O3DA -57(2) . . . . ?
C8DA N3D C7DA C9DA -23(3) . . . . ?
C7DA N3D C8DA C9DA 30(3) . . . . ?
N3D C8DA C9DA C7DA -37(4) . . . . ?
C7DA N3D C9DA C8DA -149(3) . . . . ?
C8DA N3D C9DA O3DA -177(5) . . . . ?
C7DA N3D C9DA O3DA 34(2) . . . . ?
C8DA N3D C9DA C7DA 149(3) . . . . ?
O3DA C7DA C9DA C8DA 176(6) . . . . ?
N3D C7DA C9DA C8DA 40(4) . . . . ?
O3DA C7DA C9DA N3D 136(3) . . . . ?
N3D C7DA C9DA O3DA -136(3) . . . . ?
N3D C7DA O3DA C9DA 31(2) . . . . ?
N3D C9DA O3DA C7DA -40(3) . . . . ?
C8DB N3D C7DB C9DB -14(4) . . . . ?
C9DB N3D C8DB O3DB 21(3) . . . . ?
C7DB N3D C8DB O3DB 31(3) . . . . ?
C7DB N3D C8DB C9DB 10(3) . . . . ?
N3D C7DB C9DB C8DB 21(6) . . . . ?
C8DB N3D C9DB C7DB 167(4) . . . . ?
C7DB N3D C9DB O3DB 174(5) . . . . ?
C8DB N3D C9DB O3DB -18(2) . . . . ?
C7DB N3D C9DB C8DB -167(4) . . . . ?
N3D C8DB O3DB C9DB -18(2) . . . . ?
N3D C9DB O3DB C8DB 26(3) . . . . ?
