#------------------------------------------------------------------------------
#$Date: 2025-12-12 02:52:05 +0100 (Fri 12 de Dec de 2025) $
#$Revision: 304183 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064203.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_7064203
loop_
_publ_author_name
'Ge, Meng'
'Yu, Shuang'
'Yuan, Linyue'
'Zang, Hong-Ying'
_publ_section_title
;
 Construction and proton conductivity of a POMs-based compound based on
 different isomers of [Mo8O26]4- ions
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ04210K
_journal_year                    2026
_chemical_formula_moiety         '2(Mo4 O13), C42 H42 Cu N12, H2 O'
_chemical_formula_sum            'C42 H44 Cu Mo8 N12 O27'
_chemical_formula_weight         1979.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2pvb52
_audit_creation_date             2025-10-18
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-10-26 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.630(3)
_cell_angle_beta                 102.445(3)
_cell_angle_gamma                105.565(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1502(11)
_cell_length_b                   13.1951(12)
_cell_length_c                   21.366(2)
_cell_measurement_reflns_used    7646
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     2949.2(5)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52869
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.029
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1922
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0082P)²+4.6406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8377
_reflns_number_total             10392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04210k2.cif
_cod_data_source_block           2
_cod_database_code               7064203
_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_max   0.680
_shelx_estimated_absorpt_t_min   0.634
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C25(H25A,H25B), C11(H11A,H11B), C4(H4A,H4B), C18(H18A,H18B),
 C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C23(H23), C34(H34), C22(H22), C15(H15), C29(H29), C30(H30), C5(H5),
 C27(H27), C28(H28), C19(H19), C20(H20), C14(H14), C6(H6), C13(H13), C1(H1),
 C9(H9), C26(H26), C8(H8), C37(H37), C2(H2), C33(H33), C42(H42), C36(H36),
 C12(H12), C3(H3), C17(H17), C40(H40), C16(H16), C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo5 Mo 0.06265(4) 0.43990(3) 0.94458(2) 0.02185(10) Uani 1 1 d . . . . .
Mo4 Mo 0.38365(4) 0.04680(3) 0.53192(2) 0.02264(10) Uani 1 1 d . . . . .
Mo8 Mo -0.11731(4) 0.28580(3) 1.02548(2) 0.02385(11) Uani 1 1 d . . . . .
Mo1 Mo 0.57632(4) -0.10644(4) 0.64042(2) 0.02766(11) Uani 1 1 d . . . . .
Mo6 Mo 0.25980(4) 0.55495(3) 1.07404(2) 0.02712(11) Uani 1 1 d . . . . .
Mo2 Mo 0.34890(4) -0.24939(3) 0.51822(2) 0.02672(11) Uani 1 1 d . . . . .
Mo7 Mo 0.08192(5) 0.40379(4) 1.15830(2) 0.03441(12) Uani 1 1 d . . . . .
Mo3 Mo 0.26727(4) -0.13966(4) 0.37989(2) 0.02936(12) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0252(2) Uani 1 2 d S . P . .
Cu2 Cu 0.000000 0.000000 1.000000 0.0322(2) Uani 1 2 d S . P . .
O16 O 0.0536(3) 0.4386(2) 1.04353(16) 0.0230(7) Uani 1 1 d . . . . .
O18 O 0.1967(3) 0.5671(2) 0.98084(16) 0.0241(7) Uani 1 1 d . . . . .
O17 O -0.1077(3) 0.3444(2) 0.93980(16) 0.0254(8) Uani 1 1 d . . . . .
O7 O 0.4447(3) 0.1319(3) 0.47506(16) 0.0278(8) Uani 1 1 d . . . . .
O5 O 0.3068(3) -0.0817(3) 0.49293(17) 0.0292(8) Uani 1 1 d . . . . .
O3 O 0.4017(3) -0.1749(3) 0.60075(17) 0.0302(8) Uani 1 1 d . . . . .
O13 O 0.2733(3) 0.0040(3) 0.37201(17) 0.0312(8) Uani 1 1 d . . . . .
O14 O -0.0846(3) 0.3156(3) 1.11462(17) 0.0304(8) Uani 1 1 d . . . . .
O22 O 0.0333(3) 0.4749(3) 0.86547(17) 0.0310(8) Uani 1 1 d . . . . .
O24 O -0.0336(3) 0.1965(3) 1.01994(17) 0.0317(8) Uani 1 1 d . . . . .
O4 O 0.5121(3) 0.0412(3) 0.59686(17) 0.0295(8) Uani 1 1 d . . . . .
O10 O 0.3445(3) -0.2339(3) 0.42917(17) 0.0307(8) Uani 1 1 d . . . . .
O15 O 0.2132(3) 0.5303(3) 1.15380(17) 0.0350(9) Uani 1 1 d . . . . .
O8 O 0.4190(3) -0.3498(3) 0.53036(19) 0.0354(9) Uani 1 1 d . . . . .
O11 O 0.1103(3) -0.1902(3) 0.3815(2) 0.0420(10) Uani 1 1 d . . . . .
O21 O 0.1499(3) 0.3534(3) 0.94398(18) 0.0321(8) Uani 1 1 d . . . . .
O9 O 0.1928(3) -0.3068(3) 0.5167(2) 0.0417(10) Uani 1 1 d . . . . .
O23 O -0.2723(3) 0.2124(3) 1.01046(19) 0.0360(9) Uani 1 1 d . . . . .
O19 O 0.3787(3) 0.6694(3) 1.09307(19) 0.0405(10) Uani 1 1 d . . . . .
O1 O 0.6373(4) -0.2113(3) 0.65215(19) 0.0391(9) Uani 1 1 d . . . . .
O6 O 0.2776(3) 0.0964(3) 0.55968(19) 0.0402(10) Uani 1 1 d . . . . .
O2 O 0.5629(4) -0.0680(3) 0.71375(18) 0.0416(10) Uani 1 1 d . . . . .
O12 O 0.2758(4) -0.1781(3) 0.30543(18) 0.0431(10) Uani 1 1 d . . . . .
O20 O 0.3333(4) 0.4607(3) 1.0675(2) 0.0446(10) Uani 1 1 d . . . . .
O25 O 0.1632(4) 0.3129(3) 1.1543(2) 0.0527(12) Uani 1 1 d . . . . .
N4 N 0.6784(4) 0.5948(3) 0.5133(2) 0.0270(9) Uani 1 1 d . . . . .
N5 N 0.5357(4) 0.4630(3) 0.5917(2) 0.0294(10) Uani 1 1 d . . . . .
N8 N -0.0158(4) 0.0278(3) 0.9078(2) 0.0317(10) Uani 1 1 d . . . . .
N9 N -0.1880(4) -0.0748(3) 0.9800(2) 0.0327(10) Uani 1 1 d . . . . .
N10 N -0.3764(4) -0.1916(3) 0.9641(2) 0.0283(10) Uani 1 1 d . . . . .
O26 O 0.0712(4) 0.4113(4) 1.2360(2) 0.0569(12) Uani 1 1 d . . . . .
N7 N -0.0118(4) 0.1215(3) 0.8237(2) 0.0314(10) Uani 1 1 d . . . . .
N11 N -0.8085(5) -0.4688(4) 0.6591(2) 0.0470(13) Uani 1 1 d . . . . .
N3 N 0.8405(4) 0.7362(3) 0.5395(2) 0.0336(11) Uani 1 1 d . . . . .
N2 N 1.3459(4) 0.9658(3) 0.8321(2) 0.0350(11) Uani 1 1 d . . . . .
N6 N 0.5362(4) 0.3707(4) 0.6776(2) 0.0427(12) Uani 1 1 d . . . . .
O1W O 0.7352(5) 0.1888(4) 0.8339(2) 0.0662(14) Uani 1 1 d G . . . .
H1WA H 0.678676 0.173645 0.855954 0.099 Uiso 1 1 d G U . . .
H1WB H 0.788926 0.244665 0.853214 0.099 Uiso 1 1 d G U . . .
N1 N 1.4920(6) 1.1125(5) 0.8567(3) 0.0585(16) Uani 1 1 d . . . . .
C32 C -0.4737(5) -0.2938(4) 0.9510(2) 0.0300(12) Uani 1 1 d . . . . .
H32A H -0.542254 -0.291878 0.971843 0.036 Uiso 1 1 calc R U . . .
H32B H -0.435975 -0.348145 0.969219 0.036 Uiso 1 1 calc R U . . .
C31 C -0.2491(5) -0.1766(4) 0.9750(3) 0.0315(12) Uani 1 1 d . . . . .
H31 H -0.209357 -0.230607 0.978558 0.038 Uiso 1 1 calc R U . . .
C35 C -0.5281(5) -0.3217(4) 0.8805(3) 0.0271(11) Uani 1 1 d . . . . .
C21 C 0.1440(5) 0.2321(4) 0.7682(3) 0.0327(12) Uani 1 1 d . . . . .
C24 C 0.3794(6) 0.2662(5) 0.7357(3) 0.0400(14) Uani 1 1 d . . . . .
C23 C 0.3629(6) 0.3321(5) 0.7813(3) 0.0437(15) Uani 1 1 d . . . . .
H23 H 0.431192 0.388309 0.801592 0.052 Uiso 1 1 calc R U . . .
C34 C -0.6550(5) -0.3757(4) 0.8585(3) 0.0319(12) Uani 1 1 d . . . . .
H34 H -0.706842 -0.393911 0.887634 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2461(5) 0.3160(5) 0.7975(3) 0.0372(13) Uani 1 1 d . . . . .
H22 H 0.236034 0.361642 0.828178 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4900(5) 0.3706(5) 0.6147(3) 0.0368(13) Uani 1 1 d . . . . .
H15 H 0.432374 0.312498 0.589631 0.044 Uiso 1 1 calc R U . . .
N12 N -0.9624(7) -0.6093(5) 0.6375(3) 0.0682(18) Uani 1 1 d . . . . .
C29 C -0.3988(5) -0.0952(4) 0.9611(3) 0.0383(14) Uani 1 1 d . . . . .
H29 H -0.477986 -0.081312 0.953815 0.046 Uiso 1 1 calc R U . . .
C30 C -0.2828(5) -0.0233(4) 0.9710(3) 0.0402(14) Uani 1 1 d . . . . .
H30 H -0.268956 0.049497 0.971551 0.048 Uiso 1 1 calc R U . . .
C5 C 1.1370(5) 0.8728(5) 0.6292(3) 0.0396(14) Uani 1 1 d . . . . .
H5 H 1.165704 0.887985 0.591665 0.047 Uiso 1 1 calc R U . . .
C27 C -0.0808(6) -0.0372(5) 0.8535(3) 0.0444(15) Uani 1 1 d . . . . .
H27 H -0.119308 -0.109216 0.852546 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0231(5) 0.1220(4) 0.8871(3) 0.0320(12) Uani 1 1 d . . . . .
H28 H 0.069597 0.181925 0.913933 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0158(5) 0.2139(5) 0.7860(3) 0.0364(13) Uani 1 1 d . . . . .
H25A H 0.015494 0.275831 0.810766 0.044 Uiso 1 1 calc R U . . .
H25B H -0.050961 0.203840 0.747115 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2784(6) 0.1826(5) 0.7063(3) 0.0476(16) Uani 1 1 d . . . . .
H19 H 0.288199 0.137388 0.675323 0.057 Uiso 1 1 calc R U . . .
C10 C 1.0087(5) 0.8480(4) 0.6270(3) 0.0351(13) Uani 1 1 d . . . . .
C20 C 0.1622(6) 0.1664(5) 0.7232(3) 0.0462(16) Uani 1 1 d . . . . .
H20 H 0.094510 0.109382 0.703471 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7150(5) 0.6940(4) 0.5359(3) 0.0329(12) Uani 1 1 d . . . . .
H14 H 0.661424 0.730025 0.547874 0.039 Uiso 1 1 calc R U . . .
C6 C 1.2247(5) 0.8758(5) 0.6866(3) 0.0424(15) Uani 1 1 d . . . . .
H6 H 1.311477 0.892437 0.687229 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7857(5) 0.5719(5) 0.5018(3) 0.0397(14) Uani 1 1 d . . . . .
H13 H 0.788654 0.507161 0.485549 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9139(6) 0.8457(4) 0.5643(3) 0.0463(16) Uani 1 1 d . . . . .
H11A H 0.855139 0.885261 0.570765 0.056 Uiso 1 1 calc R U . . .
H11B H 0.959159 0.879513 0.532762 0.056 Uiso 1 1 calc R U . . .
C1 C 1.4633(6) 1.0171(6) 0.8281(3) 0.0494(16) Uani 1 1 d . . . . .
H1 H 1.516476 0.990546 0.808550 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9670(5) 0.8249(5) 0.6833(3) 0.0458(16) Uani 1 1 d . . . . .
H9 H 0.880028 0.806681 0.682407 0.055 Uiso 1 1 calc R U . . .
C26 C -0.0794(6) 0.0206(5) 0.8020(3) 0.0481(16) Uani 1 1 d . . . . .
H26 H -0.117701 -0.003888 0.759480 0.058 Uiso 1 1 calc R U . . .
C8 C 1.0541(6) 0.8288(5) 0.7403(3) 0.0440(15) Uani 1 1 d . . . . .
H8 H 1.025057 0.814244 0.777735 0.053 Uiso 1 1 calc R U . . .
C37 C -0.5029(6) -0.3223(5) 0.7714(3) 0.0465(16) Uani 1 1 d . . . . .
H37 H -0.450742 -0.304257 0.742340 0.056 Uiso 1 1 calc R U . . .
C7 C 1.1833(5) 0.8538(4) 0.7432(3) 0.0338(13) Uani 1 1 d . . . . .
C38 C -0.6306(6) -0.3762(4) 0.7498(3) 0.0390(14) Uani 1 1 d . . . . .
C2 C 1.2980(7) 1.0313(5) 0.8632(3) 0.0520(17) Uani 1 1 d . . . . .
H2 H 1.217197 1.016072 0.872046 0.062 Uiso 1 1 calc R U . . .
C4 C 1.2780(6) 0.8567(4) 0.8056(3) 0.0466(16) Uani 1 1 d . . . . .
H4A H 1.233437 0.819487 0.836510 0.056 Uiso 1 1 calc R U . . .
H4B H 1.339664 0.820548 0.798662 0.056 Uiso 1 1 calc R U . . .
C33 C -0.7067(5) -0.4034(4) 0.7935(3) 0.0401(14) Uani 1 1 d . . . . .
H33 H -0.792486 -0.440244 0.779436 0.048 Uiso 1 1 calc R U . . .
C42 C -0.8381(7) -0.5726(5) 0.6519(3) 0.0562(18) Uani 1 1 d . . . . .
H42 H -0.780202 -0.612748 0.656291 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5094(6) 0.2843(6) 0.7189(3) 0.059(2) Uani 1 1 d . . . . .
H18A H 0.575474 0.299377 0.758283 0.071 Uiso 1 1 calc R U . . .
H18B H 0.512430 0.220125 0.697498 0.071 Uiso 1 1 calc R U . . .
C36 C -0.4533(5) -0.2957(5) 0.8358(3) 0.0392(14) Uani 1 1 d . . . . .
H36 H -0.367336 -0.259220 0.849817 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8855(5) 0.6590(5) 0.5180(3) 0.0495(17) Uani 1 1 d . . . . .
H12 H 0.969149 0.665321 0.515022 0.059 Uiso 1 1 calc R U . . .
C3 C 1.3905(9) 1.1216(5) 0.8783(3) 0.066(2) Uani 1 1 d . . . . .
H3 H 1.385588 1.181187 0.900203 0.079 Uiso 1 1 calc R U . . .
C39 C -0.6797(7) -0.3984(6) 0.6778(3) 0.071(3) Uani 1 1 d . . . . .
H39A H -0.678246 -0.332183 0.658295 0.085 Uiso 1 1 calc R U . . .
H39B H -0.622351 -0.429431 0.660942 0.085 Uiso 1 1 calc R U . . .
C17 C 0.6159(7) 0.5227(7) 0.6441(3) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.663743 0.592202 0.643751 0.094 Uiso 1 1 calc R U . . .
C40 C -1.0154(8) -0.5282(9) 0.6364(4) 0.087(3) Uani 1 1 d . . . . .
H40 H -1.102150 -0.532772 0.627639 0.104 Uiso 1 1 calc R U . . .
C16 C 0.6166(7) 0.4671(7) 0.6967(3) 0.084(3) Uani 1 1 d . . . . .
H16 H 0.663578 0.490838 0.738195 0.101 Uiso 1 1 calc R U . . .
C41 C -0.9177(9) -0.4396(7) 0.6504(4) 0.085(3) Uani 1 1 d . . . . .
H41 H -0.924269 -0.370996 0.653429 0.102 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'
Cu Cu 0.3201 1.2651 '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'
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
O16 Mo5 Mo6 86.45(8) 2_567 . ?
O16 Mo5 Mo6 47.00(8) . . ?
O16 Mo5 O16 75.79(13) . 2_567 ?
O18 Mo5 Mo6 35.78(10) . . ?
O18 Mo5 O16 78.78(13) . . ?
O18 Mo5 O16 77.33(12) . 2_567 ?
O18 Mo5 O17 150.42(13) . . ?
O17 Mo5 Mo6 125.34(10) . . ?
O17 Mo5 O16 78.34(13) . . ?
O17 Mo5 O16 79.07(12) . 2_567 ?
O22 Mo5 Mo6 133.17(11) . . ?
O22 Mo5 O16 81.45(14) . 2_567 ?
O22 Mo5 O16 157.22(15) . . ?
O22 Mo5 O18 97.40(15) . . ?
O22 Mo5 O17 96.46(15) . . ?
O21 Mo5 Mo6 88.86(12) . . ?
O21 Mo5 O16 174.40(15) . 2_567 ?
O21 Mo5 O16 98.75(15) . . ?
O21 Mo5 O18 100.54(15) . . ?
O21 Mo5 O17 101.25(15) . . ?
O21 Mo5 O22 104.02(17) . . ?
O7 Mo4 O5 108.74(16) . . ?
O7 Mo4 O4 109.44(15) . . ?
O5 Mo4 O4 109.94(16) . . ?
O6 Mo4 O7 108.25(18) . . ?
O6 Mo4 O5 110.52(18) . . ?
O6 Mo4 O4 109.92(17) . . ?
O18 Mo8 O16 70.87(11) 2_567 . ?
O17 Mo8 O16 72.82(12) . . ?
O17 Mo8 O18 71.66(12) . 2_567 ?
O14 Mo8 O16 77.22(13) . . ?
O14 Mo8 O18 84.48(13) . 2_567 ?
O14 Mo8 O17 146.39(14) . . ?
O24 Mo8 O16 98.18(14) . . ?
O24 Mo8 O18 165.79(14) . 2_567 ?
O24 Mo8 O17 96.80(15) . . ?
O24 Mo8 O14 102.27(16) . . ?
O23 Mo8 O16 157.12(15) . . ?
O23 Mo8 O18 86.26(14) . 2_567 ?
O23 Mo8 O17 101.01(16) . . ?
O23 Mo8 O14 100.66(17) . . ?
O23 Mo8 O24 104.48(17) . . ?
O3 Mo1 O7 71.07(13) . 2_656 ?
O3 Mo1 O13 143.26(15) . 2_656 ?
O3 Mo1 O4 80.46(13) . . ?
O13 Mo1 O7 78.20(13) 2_656 2_656 ?
O13 Mo1 O4 72.47(13) 2_656 . ?
O4 Mo1 O7 75.16(12) . 2_656 ?
O1 Mo1 O7 90.01(16) . 2_656 ?
O1 Mo1 O3 101.11(17) . . ?
O1 Mo1 O13 98.50(16) . 2_656 ?
O1 Mo1 O4 163.81(16) . . ?
O2 Mo1 O7 164.02(16) . 2_656 ?
O2 Mo1 O3 100.97(17) . . ?
O2 Mo1 O13 103.37(17) . 2_656 ?
O2 Mo1 O4 90.04(16) . . ?
O2 Mo1 O1 105.33(19) . . ?
O16 Mo6 Mo5 41.81(8) . . ?
O16 Mo6 O17 71.37(11) . 2_567 ?
O18 Mo6 Mo5 34.87(9) . . ?
O18 Mo6 O16 73.03(12) . . ?
O18 Mo6 O17 70.68(12) . 2_567 ?
O17 Mo6 Mo5 78.68(8) 2_567 . ?
O15 Mo6 Mo5 119.25(11) . . ?
O15 Mo6 O16 77.45(13) . . ?
O15 Mo6 O18 145.35(14) . . ?
O15 Mo6 O17 83.08(14) . 2_567 ?
O19 Mo6 Mo5 135.22(14) . . ?
O19 Mo6 O16 160.18(16) . . ?
O19 Mo6 O18 100.41(16) . . ?
O19 Mo6 O17 88.81(15) . 2_567 ?
O19 Mo6 O15 101.28(18) . . ?
O20 Mo6 Mo5 85.14(14) . . ?
O20 Mo6 O16 94.05(16) . . ?
O20 Mo6 O18 97.94(17) . . ?
O20 Mo6 O17 163.39(16) . 2_567 ?
O20 Mo6 O15 101.88(19) . . ?
O20 Mo6 O19 105.5(2) . . ?
O7 Mo2 O5 76.08(11) 2_656 . ?
O3 Mo2 O7 72.60(13) . 2_656 ?
O3 Mo2 O5 78.39(13) . . ?
O3 Mo2 O10 143.65(15) . . ?
O10 Mo2 O7 79.81(13) . 2_656 ?
O10 Mo2 O5 72.27(13) . . ?
O8 Mo2 O7 88.28(14) . 2_656 ?
O8 Mo2 O5 163.48(14) . . ?
O8 Mo2 O3 102.24(17) . . ?
O8 Mo2 O10 100.07(17) . . ?
O9 Mo2 O7 166.62(16) . 2_656 ?
O9 Mo2 O5 91.59(16) . . ?
O9 Mo2 O3 100.14(17) . . ?
O9 Mo2 O10 101.62(18) . . ?
O9 Mo2 O8 104.43(18) . . ?
O14 Mo7 O16 72.97(12) . . ?
O14 Mo7 O22 77.82(13) . 2_567 ?
O22 Mo7 O16 69.27(11) 2_567 . ?
O15 Mo7 O16 73.91(13) . . ?
O15 Mo7 O14 144.08(15) . . ?
O15 Mo7 O22 77.84(14) . 2_567 ?
O25 Mo7 O16 95.52(18) . . ?
O25 Mo7 O14 96.79(18) . . ?
O25 Mo7 O22 164.72(19) . 2_567 ?
O25 Mo7 O15 99.82(18) . . ?
O26 Mo7 O16 159.68(18) . . ?
O26 Mo7 O14 103.58(19) . . ?
O26 Mo7 O22 90.41(19) . 2_567 ?
O26 Mo7 O15 102.60(19) . . ?
O26 Mo7 O25 104.8(2) . . ?
O13 Mo3 O5 80.39(14) . . ?
O13 Mo3 O4 72.72(13) . 2_656 ?
O13 Mo3 O10 143.89(14) . . ?
O4 Mo3 O5 77.59(11) 2_656 . ?
O10 Mo3 O5 72.16(13) . . ?
O10 Mo3 O4 78.73(13) . 2_656 ?
O11 Mo3 O5 87.76(16) . . ?
O11 Mo3 O13 99.83(17) . . ?
O11 Mo3 O4 164.40(16) . 2_656 ?
O11 Mo3 O10 102.02(17) . . ?
O12 Mo3 O5 166.90(15) . . ?
O12 Mo3 O13 102.04(18) . . ?
O12 Mo3 O4 90.76(16) . 2_656 ?
O12 Mo3 O10 99.94(17) . . ?
O12 Mo3 O11 104.35(19) . . ?
N4 Cu1 N4 180.0(2) . 2_666 ?
N4 Cu1 N5 89.66(17) . 2_666 ?
N4 Cu1 N5 90.34(17) . . ?
N4 Cu1 N5 89.66(17) 2_666 . ?
N4 Cu1 N5 90.34(17) 2_666 2_666 ?
N5 Cu1 N5 180.0(4) 2_666 . ?
N8 Cu2 N8 180.0 2_557 . ?
N8 Cu2 N9 91.17(18) 2_557 . ?
N8 Cu2 N9 91.17(18) . 2_557 ?
N8 Cu2 N9 88.83(18) 2_557 2_557 ?
N8 Cu2 N9 88.83(18) . . ?
N9 Cu2 N9 180.0 . 2_557 ?
Mo5 O16 Mo5 104.21(13) . 2_567 ?
Mo5 O16 Mo8 92.91(12) . . ?
Mo5 O16 Mo6 91.19(11) . . ?
Mo5 O16 Mo7 163.85(16) . . ?
Mo5 O16 Mo7 91.90(11) 2_567 . ?
Mo8 O16 Mo5 97.64(11) . 2_567 ?
Mo8 O16 Mo6 162.33(15) . . ?
Mo8 O16 Mo7 86.00(10) . . ?
Mo6 O16 Mo5 97.99(11) . 2_567 ?
Mo6 O16 Mo7 85.30(10) . . ?
Mo5 O18 Mo8 111.01(14) . 2_567 ?
Mo5 O18 Mo6 109.35(15) . . ?
Mo6 O18 Mo8 105.61(14) . 2_567 ?
Mo5 O17 Mo8 109.81(15) . . ?
Mo5 O17 Mo6 108.92(14) . 2_567 ?
Mo8 O17 Mo6 102.82(13) . 2_567 ?
Mo4 O7 Mo1 132.19(17) . 2_656 ?
Mo4 O7 Mo2 130.54(17) . 2_656 ?
Mo2 O7 Mo1 88.38(11) 2_656 2_656 ?
Mo4 O5 Mo2 129.92(17) . . ?
Mo4 O5 Mo3 128.98(17) . . ?
Mo2 O5 Mo3 87.50(11) . . ?
Mo2 O3 Mo1 123.29(18) . . ?
Mo3 O13 Mo1 121.85(18) . 2_656 ?
Mo8 O14 Mo7 118.63(17) . . ?
Mo5 O22 Mo7 117.38(17) . 2_567 ?
Mo4 O4 Mo1 130.34(17) . . ?
Mo4 O4 Mo3 130.23(18) . 2_656 ?
Mo1 O4 Mo3 88.43(11) . 2_656 ?
Mo3 O10 Mo2 124.04(18) . . ?
Mo6 O15 Mo7 117.63(18) . . ?
C14 N4 Cu1 124.9(4) . . ?
C14 N4 C13 106.4(4) . . ?
C13 N4 Cu1 128.7(4) . . ?
C15 N5 Cu1 127.3(4) . . ?
C15 N5 C17 103.6(5) . . ?
C17 N5 Cu1 129.0(4) . . ?
C27 N8 Cu2 130.2(4) . . ?
C28 N8 Cu2 124.0(4) . . ?
C28 N8 C27 105.3(5) . . ?
C31 N9 Cu2 130.9(4) . . ?
C31 N9 C30 105.3(4) . . ?
C30 N9 Cu2 123.7(4) . . ?
C31 N10 C32 125.8(4) . . ?
C31 N10 C29 107.8(4) . . ?
C29 N10 C32 126.1(4) . . ?
C28 N7 C25 125.5(5) . . ?
C28 N7 C26 106.4(5) . . ?
C26 N7 C25 128.1(5) . . ?
C42 N11 C39 125.5(7) . . ?
C42 N11 C41 108.6(6) . . ?
C41 N11 C39 125.8(7) . . ?
C14 N3 C11 125.2(5) . . ?
C14 N3 C12 107.1(4) . . ?
C12 N3 C11 127.7(5) . . ?
C1 N2 C2 108.6(5) . . ?
C1 N2 C4 125.2(6) . . ?
C2 N2 C4 126.1(5) . . ?
C15 N6 C18 128.0(6) . . ?
C15 N6 C16 106.7(5) . . ?
C16 N6 C18 125.3(6) . . ?
H1WA O1W H1WB 104.5 . . ?
C1 N1 C3 108.2(6) . . ?
N10 C32 H32A 109.1 . . ?
N10 C32 H32B 109.1 . . ?
N10 C32 C35 112.4(4) . . ?
H32A C32 H32B 107.8 . . ?
C35 C32 H32A 109.1 . . ?
C35 C32 H32B 109.1 . . ?
N9 C31 N10 111.0(5) . . ?
N9 C31 H31 124.5 . . ?
N10 C31 H31 124.5 . . ?
C34 C35 C32 120.2(5) . . ?
C34 C35 C36 118.0(5) . . ?
C36 C35 C32 121.7(5) . . ?
C22 C21 C25 120.4(5) . . ?
C20 C21 C22 118.4(5) . . ?
C20 C21 C25 121.3(5) . . ?
C23 C24 C19 119.4(5) . . ?
C23 C24 C18 120.2(6) . . ?
C19 C24 C18 120.4(6) . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C35 C34 H34 119.4 . . ?
C35 C34 C33 121.1(5) . . ?
C33 C34 H34 119.4 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
N5 C15 H15 123.8 . . ?
N6 C15 N5 112.4(5) . . ?
N6 C15 H15 123.8 . . ?
C42 N12 C40 109.4(6) . . ?
N10 C29 H29 126.8 . . ?
C30 C29 N10 106.4(5) . . ?
C30 C29 H29 126.8 . . ?
N9 C30 H30 125.2 . . ?
C29 C30 N9 109.5(5) . . ?
C29 C30 H30 125.2 . . ?
C10 C5 H5 119.5 . . ?
C10 C5 C6 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
N8 C27 H27 125.6 . . ?
C26 C27 N8 108.7(5) . . ?
C26 C27 H27 125.6 . . ?
N8 C28 N7 112.2(5) . . ?
N8 C28 H28 123.9 . . ?
N7 C28 H28 123.9 . . ?
N7 C25 C21 112.0(5) . . ?
N7 C25 H25A 109.2 . . ?
N7 C25 H25B 109.2 . . ?
C21 C25 H25A 109.2 . . ?
C21 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C24 C19 H19 120.3 . . ?
C24 C19 C20 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C5 C10 C11 120.5(6) . . ?
C5 C10 C9 119.0(5) . . ?
C9 C10 C11 120.5(5) . . ?
C21 C20 C19 121.8(6) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
N4 C14 N3 110.9(5) . . ?
N4 C14 H14 124.6 . . ?
N3 C14 H14 124.6 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
N4 C13 H13 125.7 . . ?
C12 C13 N4 108.6(5) . . ?
C12 C13 H13 125.7 . . ?
N3 C11 C10 111.6(5) . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N2 C1 H1 125.8 . . ?
N1 C1 N2 108.3(6) . . ?
N1 C1 H1 125.8 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
N7 C26 H26 126.3 . . ?
C27 C26 N7 107.4(5) . . ?
C27 C26 H26 126.3 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C7 121.6(6) . . ?
C7 C8 H8 119.2 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(5) . . ?
C6 C7 C4 120.5(5) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C4 121.3(6) . . ?
C37 C38 C39 116.8(5) . . ?
C33 C38 C37 119.5(5) . . ?
C33 C38 C39 123.7(5) . . ?
N2 C2 H2 127.0 . . ?
C3 C2 N2 106.1(6) . . ?
C3 C2 H2 127.0 . . ?
N2 C4 C7 111.8(5) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C7 C4 H4A 109.3 . . ?
C7 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C34 C33 H33 120.1 . . ?
C38 C33 C34 119.9(5) . . ?
C38 C33 H33 120.1 . . ?
N11 C42 H42 125.8 . . ?
N12 C42 N11 108.3(7) . . ?
N12 C42 H42 125.8 . . ?
N6 C18 C24 112.9(5) . . ?
N6 C18 H18A 109.0 . . ?
N6 C18 H18B 109.0 . . ?
C24 C18 H18A 109.0 . . ?
C24 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
N3 C12 H12 126.5 . . ?
C13 C12 N3 107.0(5) . . ?
C13 C12 H12 126.5 . . ?
N1 C3 H3 125.6 . . ?
C2 C3 N1 108.7(6) . . ?
C2 C3 H3 125.6 . . ?
N11 C39 C38 113.6(5) . . ?
N11 C39 H39A 108.8 . . ?
N11 C39 H39B 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N5 C17 H17 124.7 . . ?
C16 C17 N5 110.5(6) . . ?
C16 C17 H17 124.7 . . ?
N12 C40 H40 126.8 . . ?
C41 C40 N12 106.4(7) . . ?
C41 C40 H40 126.8 . . ?
N6 C16 C17 106.8(6) . . ?
N6 C16 H16 126.6 . . ?
C17 C16 H16 126.6 . . ?
N11 C41 H41 126.4 . . ?
C40 C41 N11 107.2(8) . . ?
C40 C41 H41 126.4 . . ?
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
Mo5 Mo6 3.2069(6) . ?
Mo5 O16 2.358(3) 2_567 ?
Mo5 O16 2.138(3) . ?
Mo5 O18 1.943(3) . ?
Mo5 O17 1.958(3) . ?
Mo5 O22 1.743(4) . ?
Mo5 O21 1.688(3) . ?
Mo4 O7 1.783(3) . ?
Mo4 O5 1.784(3) . ?
Mo4 O4 1.784(3) . ?
Mo4 O6 1.700(3) . ?
Mo8 O16 2.335(3) . ?
Mo8 O18 2.334(3) 2_567 ?
Mo8 O17 2.008(3) . ?
Mo8 O14 1.877(4) . ?
Mo8 O24 1.706(3) . ?
Mo8 O23 1.698(3) . ?
Mo1 O7 2.438(3) 2_656 ?
Mo1 O3 1.912(3) . ?
Mo1 O13 1.922(3) 2_656 ?
Mo1 O4 2.383(3) . ?
Mo1 O1 1.697(4) . ?
Mo1 O2 1.691(4) . ?
Mo6 O16 2.346(3) . ?
Mo6 O18 1.987(3) . ?
Mo6 O17 2.394(3) 2_567 ?
Mo6 O15 1.893(4) . ?
Mo6 O19 1.698(4) . ?
Mo6 O20 1.683(4) . ?
Mo2 O7 2.379(3) 2_656 ?
Mo2 O5 2.426(3) . ?
Mo2 O3 1.904(4) . ?
Mo2 O10 1.908(4) . ?
Mo2 O8 1.705(4) . ?
Mo2 O9 1.694(3) . ?
Mo7 O16 2.468(3) . ?
Mo7 O14 1.934(4) . ?
Mo7 O22 2.305(4) 2_567 ?
Mo7 O15 1.922(4) . ?
Mo7 O25 1.697(4) . ?
Mo7 O26 1.694(4) . ?
Mo3 O5 2.436(3) . ?
Mo3 O13 1.889(4) . ?
Mo3 O4 2.394(3) 2_656 ?
Mo3 O10 1.899(4) . ?
Mo3 O11 1.705(4) . ?
Mo3 O12 1.694(4) . ?
Cu1 N4 2.004(4) . ?
Cu1 N4 2.004(4) 2_666 ?
Cu1 N5 2.005(4) . ?
Cu1 N5 2.005(4) 2_666 ?
Cu2 N8 1.987(4) 2_557 ?
Cu2 N8 1.987(4) . ?
Cu2 N9 2.011(4) . ?
Cu2 N9 2.011(4) 2_557 ?
N4 C14 1.314(6) . ?
N4 C13 1.379(7) . ?
N5 C15 1.334(7) . ?
N5 C17 1.358(8) . ?
N8 C27 1.374(7) . ?
N8 C28 1.316(6) . ?
N9 C31 1.325(6) . ?
N9 C30 1.385(7) . ?
N10 C32 1.466(6) . ?
N10 C31 1.347(6) . ?
N10 C29 1.360(7) . ?
N7 C28 1.327(7) . ?
N7 C25 1.468(7) . ?
N7 C26 1.361(7) . ?
N11 C42 1.318(8) . ?
N11 C39 1.454(8) . ?
N11 C41 1.350(10) . ?
N3 C14 1.344(6) . ?
N3 C11 1.483(7) . ?
N3 C12 1.366(7) . ?
N2 C1 1.324(7) . ?
N2 C2 1.365(7) . ?
N2 C4 1.476(7) . ?
N6 C15 1.331(7) . ?
N6 C18 1.457(7) . ?
N6 C16 1.344(9) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8504 . ?
N1 C1 1.319(8) . ?
N1 C3 1.343(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C35 1.499(7) . ?
C31 H31 0.9300 . ?
C35 C34 1.377(7) . ?
C35 C36 1.387(7) . ?
C21 C22 1.383(7) . ?
C21 C25 1.516(7) . ?
C21 C20 1.370(8) . ?
C24 C23 1.373(8) . ?
C24 C19 1.375(9) . ?
C24 C18 1.526(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.381(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.387(8) . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
N12 C42 1.305(9) . ?
N12 C40 1.352(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.356(7) . ?
C30 H30 0.9300 . ?
C5 H5 0.9300 . ?
C5 C10 1.370(7) . ?
C5 C6 1.387(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.346(8) . ?
C28 H28 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.381(8) . ?
C10 C11 1.512(8) . ?
C10 C9 1.388(8) . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.391(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.349(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 H1 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.375(8) . ?
C26 H26 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.376(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(8) . ?
C37 C36 1.371(8) . ?
C7 C4 1.505(8) . ?
C38 C33 1.382(8) . ?
C38 C39 1.514(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.333(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C33 H33 0.9300 . ?
C42 H42 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C36 H36 0.9300 . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C16 1.349(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.346(11) . ?
C16 H16 0.9300 . ?
C41 H41 0.9300 . ?
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
Mo5 Mo6 O15 Mo7 21.7(2) . . . . ?
Mo6 Mo5 O22 Mo7 -77.0(2) . . . 2_567 ?
Cu1 N4 C14 N3 179.8(3) . . . . ?
Cu1 N4 C13 C12 -179.7(4) . . . . ?
Cu1 N5 C15 N6 177.5(4) . . . . ?
Cu1 N5 C17 C16 -177.3(6) . . . . ?
Cu2 N8 C27 C26 171.0(4) . . . . ?
Cu2 N8 C28 N7 -172.5(3) . . . . ?
Cu2 N9 C31 N10 176.8(3) . . . . ?
Cu2 N9 C30 C29 -177.3(4) . . . . ?
O16 Mo5 O22 Mo7 -0.16(15) 2_567 . . 2_567 ?
O16 Mo5 O22 Mo7 2.5(5) . . . 2_567 ?
O16 Mo8 O14 Mo7 -21.25(17) . . . . ?
O16 Mo6 O15 Mo7 22.19(18) . . . . ?
O18 Mo5 O22 Mo7 -76.09(18) . . . 2_567 ?
O18 Mo8 O14 Mo7 -92.85(19) 2_567 . . . ?
O18 Mo6 O15 Mo7 54.2(4) . . . . ?
O17 Mo5 O22 Mo7 77.72(18) . . . 2_567 ?
O17 Mo8 O14 Mo7 -48.6(4) . . . . ?
O17 Mo6 O15 Mo7 94.6(2) 2_567 . . . ?
O7 Mo4 O5 Mo2 122.0(2) . . . . ?
O7 Mo4 O5 Mo3 -5.2(3) . . . . ?
O7 Mo4 O4 Mo1 -125.3(2) . . . . ?
O7 Mo4 O4 Mo3 6.8(3) . . . 2_656 ?
O5 Mo4 O7 Mo1 6.2(3) . . . 2_656 ?
O5 Mo4 O7 Mo2 -130.2(2) . . . 2_656 ?
O5 Mo4 O4 Mo1 -5.9(3) . . . . ?
O5 Mo4 O4 Mo3 126.2(2) . . . 2_656 ?
O5 Mo3 O13 Mo1 99.8(2) . . . 2_656 ?
O5 Mo3 O10 Mo2 19.21(18) . . . . ?
O13 Mo3 O10 Mo2 61.6(3) . . . . ?
O24 Mo8 O14 Mo7 74.5(2) . . . . ?
O4 Mo4 O7 Mo1 126.3(2) . . . 2_656 ?
O4 Mo4 O7 Mo2 -10.1(3) . . . 2_656 ?
O4 Mo4 O5 Mo2 2.2(3) . . . . ?
O4 Mo4 O5 Mo3 -125.0(2) . . . . ?
O4 Mo3 O13 Mo1 19.88(18) 2_656 . . 2_656 ?
O4 Mo3 O10 Mo2 99.6(2) 2_656 . . . ?
O10 Mo3 O13 Mo1 59.2(4) . . . 2_656 ?
O11 Mo3 O13 Mo1 -174.2(2) . . . 2_656 ?
O11 Mo3 O10 Mo2 -64.4(2) . . . . ?
O21 Mo5 O22 Mo7 -178.95(17) . . . 2_567 ?
O23 Mo8 O14 Mo7 -178.0(2) . . . . ?
O19 Mo6 O15 Mo7 -178.0(2) . . . . ?
O6 Mo4 O7 Mo1 -113.9(2) . . . 2_656 ?
O6 Mo4 O7 Mo2 109.7(2) . . . 2_656 ?
O6 Mo4 O5 Mo2 -119.4(2) . . . . ?
O6 Mo4 O5 Mo3 113.5(2) . . . . ?
O6 Mo4 O4 Mo1 115.9(2) . . . . ?
O6 Mo4 O4 Mo3 -111.9(2) . . . 2_656 ?
O12 Mo3 O13 Mo1 -67.1(2) . . . 2_656 ?
O12 Mo3 O10 Mo2 -171.6(2) . . . . ?
O20 Mo6 O15 Mo7 -69.4(2) . . . . ?
N4 C13 C12 N3 -0.1(7) . . . . ?
N5 C17 C16 N6 0.2(11) . . . . ?
N8 C27 C26 N7 1.1(8) . . . . ?
N10 C32 C35 C34 -144.7(5) . . . . ?
N10 C32 C35 C36 36.1(7) . . . . ?
N10 C29 C30 N9 0.1(7) . . . . ?
N2 C2 C3 N1 0.5(8) . . . . ?
C32 N10 C31 N9 174.8(5) . . . . ?
C32 N10 C29 C30 -174.5(5) . . . . ?
C32 C35 C34 C33 -179.2(5) . . . . ?
C32 C35 C36 C37 179.2(6) . . . . ?
C31 N9 C30 C29 0.4(6) . . . . ?
C31 N10 C32 C35 -96.3(6) . . . . ?
C31 N10 C29 C30 -0.5(6) . . . . ?
C35 C34 C33 C38 -0.3(9) . . . . ?
C24 C23 C22 C21 0.6(9) . . . . ?
C24 C19 C20 C21 0.7(10) . . . . ?
C23 C24 C19 C20 -0.1(9) . . . . ?
C23 C24 C18 N6 -77.2(8) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C22 C21 C25 N7 -108.1(6) . . . . ?
C22 C21 C20 C19 -0.6(9) . . . . ?
C15 N5 C17 C16 -0.6(9) . . . . ?
C15 N6 C18 C24 -76.9(8) . . . . ?
C15 N6 C16 C17 0.2(9) . . . . ?
N12 C40 C41 N11 0.5(10) . . . . ?
C29 N10 C32 C35 76.7(7) . . . . ?
C29 N10 C31 N9 0.8(6) . . . . ?
C30 N9 C31 N10 -0.7(6) . . . . ?
C5 C10 C11 N3 107.5(6) . . . . ?
C5 C10 C9 C8 1.1(9) . . . . ?
C5 C6 C7 C8 0.4(9) . . . . ?
C5 C6 C7 C4 179.9(5) . . . . ?
C27 N8 C28 N7 -0.4(6) . . . . ?
C28 N8 C27 C26 -0.4(7) . . . . ?
C28 N7 C25 C21 87.7(6) . . . . ?
C28 N7 C26 C27 -1.3(7) . . . . ?
C25 N7 C28 N8 179.4(5) . . . . ?
C25 N7 C26 C27 -179.6(5) . . . . ?
C25 C21 C22 C23 179.7(5) . . . . ?
C25 C21 C20 C19 179.6(6) . . . . ?
C19 C24 C23 C22 -0.6(9) . . . . ?
C19 C24 C18 N6 104.1(7) . . . . ?
C10 C5 C6 C7 -0.3(9) . . . . ?
C10 C9 C8 C7 -1.0(9) . . . . ?
C20 C21 C22 C23 0.0(9) . . . . ?
C20 C21 C25 N7 71.6(7) . . . . ?
C14 N4 C13 C12 0.0(7) . . . . ?
C14 N3 C11 C10 111.5(6) . . . . ?
C14 N3 C12 C13 0.2(7) . . . . ?
C6 C5 C10 C11 179.6(5) . . . . ?
C6 C5 C10 C9 -0.4(9) . . . . ?
C6 C7 C4 N2 76.2(7) . . . . ?
C13 N4 C14 N3 0.1(6) . . . . ?
C11 N3 C14 N4 -178.4(5) . . . . ?
C11 N3 C12 C13 178.4(6) . . . . ?
C11 C10 C9 C8 -178.9(5) . . . . ?
C1 N2 C2 C3 -0.9(7) . . . . ?
C1 N2 C4 C7 -101.3(7) . . . . ?
C1 N1 C3 C2 0.1(8) . . . . ?
C9 C10 C11 N3 -72.5(7) . . . . ?
C9 C8 C7 C6 0.3(9) . . . . ?
C9 C8 C7 C4 -179.2(6) . . . . ?
C26 N7 C28 N8 1.0(6) . . . . ?
C26 N7 C25 C21 -94.2(7) . . . . ?
C8 C7 C4 N2 -104.3(6) . . . . ?
C37 C38 C33 C34 0.6(9) . . . . ?
C37 C38 C39 N11 171.1(6) . . . . ?
C38 C37 C36 C35 0.2(10) . . . . ?
C2 N2 C1 N1 1.0(7) . . . . ?
C2 N2 C4 C7 77.1(8) . . . . ?
C4 N2 C1 N1 179.7(5) . . . . ?
C4 N2 C2 C3 -179.6(6) . . . . ?
C33 C38 C39 N11 -11.2(11) . . . . ?
C42 N11 C39 C38 -89.1(9) . . . . ?
C42 N11 C41 C40 -1.1(9) . . . . ?
C42 N12 C40 C41 0.4(10) . . . . ?
C18 N6 C15 N5 -179.3(5) . . . . ?
C18 N6 C16 C17 179.0(7) . . . . ?
C18 C24 C23 C22 -179.3(5) . . . . ?
C18 C24 C19 C20 178.7(6) . . . . ?
C36 C35 C34 C33 0.0(8) . . . . ?
C36 C37 C38 C33 -0.5(10) . . . . ?
C36 C37 C38 C39 177.2(7) . . . . ?
C12 N3 C14 N4 -0.1(7) . . . . ?
C12 N3 C11 C10 -66.4(8) . . . . ?
C3 N1 C1 N2 -0.7(7) . . . . ?
C39 N11 C42 N12 177.5(6) . . . . ?
C39 N11 C41 C40 -177.2(6) . . . . ?
C39 C38 C33 C34 -177.0(6) . . . . ?
C17 N5 C15 N6 0.7(7) . . . . ?
C40 N12 C42 N11 -1.1(9) . . . . ?
C16 N6 C15 N5 -0.6(8) . . . . ?
C16 N6 C18 C24 104.6(8) . . . . ?
C41 N11 C42 N12 1.4(8) . . . . ?
C41 N11 C39 C38 86.3(9) . . . . ?
