#------------------------------------------------------------------------------
#$Date: 2021-11-12 11:48:05 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565198.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_1565198
loop_
_publ_author_name
'Kumar, N. Tanmaya'
'Bhoi, Umashis'
'Naulakha, Pragya'
'Das, Samar K.'
_publ_section_title
;
 A polyoxometalate supported copper dimeric complex: Synthesis, structure
 and electrocatalysis
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119554
_journal_paper_doi               10.1016/j.ica.2020.119554
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C48 H76 Cu4 Mo16 N8 O78'
_chemical_formula_weight         3802.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.490(8)
_cell_angle_beta                 98.770(9)
_cell_angle_gamma                111.063(8)
_cell_formula_units_Z            1
_cell_length_a                   12.135(3)
_cell_length_b                   12.766(3)
_cell_length_c                   19.016(5)
_cell_measurement_reflns_used    8542
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.96
_cell_volume                     2564.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.709
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53273
_diffrn_reflns_theta_full        29.49
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  0.1625
_exptl_absorpt_correction_T_min  0.0658
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Grain
_exptl_crystal_F_000             2139
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.377
_refine_diff_density_min         -5.443
_refine_diff_density_rms         0.887
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.426
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.3043
_reflns_number_gt                8559
_reflns_number_total             10129
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ICA-2020-506-119554.cif
_cod_data_source_block           skd343_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1565198
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo4 Mo 0.59186(6) 0.53140(6) 0.43663(4) 0.0232(2) Uani 1 1 d . . .
Mo6 Mo 0.37690(6) 0.00806(6) 0.03774(4) 0.0248(2) Uani 1 1 d . . .
Mo1 Mo 0.36703(7) 0.27200(6) 0.38421(4) 0.0274(2) Uani 1 1 d . . .
Mo3 Mo 0.71207(7) 0.49297(7) 0.58625(4) 0.0281(2) Uani 1 1 d . . .
Mo5 Mo 0.62270(7) 0.04712(7) 0.15316(4) 0.0296(2) Uani 1 1 d . . .
Mo7 Mo 0.52834(8) 0.22548(7) -0.01512(4) 0.0307(2) Uani 1 1 d . . .
Mo8 Mo 0.78174(7) 0.26826(7) 0.10011(4) 0.0331(3) Uani 1 1 d . . .
Mo2 Mo 0.48854(7) 0.23125(7) 0.53469(4) 0.0306(2) Uani 1 1 d . . .
Cu09 Cu 0.84990(10) 0.57631(10) 0.21741(6) 0.0284(3) Uani 1 1 d . . .
Cu0A Cu 0.93703(10) 0.83739(10) 0.30008(6) 0.0306(3) Uani 1 1 d . . .
O25 O 0.3741(6) 0.0792(5) -0.0416(3) 0.0302(13) Uani 1 1 d . . .
O28 O 0.5691(5) 0.1105(5) 0.0543(3) 0.0268(12) Uani 1 1 d . . .
O6 O 0.7068(5) 0.6134(5) 0.5380(3) 0.0233(12) Uani 1 1 d . . .
N3 N 0.9570(7) 0.8762(7) 0.2060(4) 0.0327(17) Uani 1 1 d . . .
O12 O 0.6711(6) 0.4698(6) 0.3867(4) 0.0335(14) Uani 1 1 d . . .
O20 O 0.5000(7) 0.3109(6) 0.0588(4) 0.0370(15) Uani 1 1 d . . .
O8 O 0.5273(5) 0.4016(5) 0.4920(3) 0.0238(12) Uani 1 1 d . . .
O10 O 0.4251(5) 0.4332(5) 0.3725(3) 0.0258(12) Uani 1 1 d . . .
O2 O 0.3465(6) 0.1864(5) 0.4535(4) 0.0339(15) Uani 1 1 d . . .
O31 O 0.5873(7) 0.1402(7) 0.2169(4) 0.0453(19) Uani 1 1 d . . .
O11 O 0.6102(6) 0.6595(5) 0.4131(4) 0.0328(14) Uani 1 1 d . . .
O14 O 0.6973(6) 0.5802(6) 0.2363(4) 0.0348(15) Uani 1 1 d . . .
O27 O 0.3537(6) 0.1033(6) 0.1070(4) 0.0364(15) Uani 1 1 d . . .
O00R O 0.7188(9) 0.2488(8) 0.3834(5) 0.064(2) Uani 1 1 d . . .
O5 O 0.8176(6) 0.5812(7) 0.6703(4) 0.0412(17) Uani 1 1 d . . .
O30 O 0.7029(6) 0.2924(6) 0.0133(4) 0.0338(14) Uani 1 1 d . . .
O24 O 0.2343(6) -0.1116(6) -0.0027(4) 0.0352(15) Uani 1 1 d . . .
O4 O 0.6198(6) 0.3613(6) 0.6132(4) 0.0342(15) Uani 1 1 d . . .
O29 O 0.7783(6) 0.1541(6) 0.1485(4) 0.0385(16) Uani 1 1 d . . .
O26 O 0.4999(8) 0.2747(7) -0.0875(4) 0.050(2) Uani 1 1 d . . .
N1 N 0.8086(7) 0.5848(7) 0.1136(4) 0.0293(16) Uani 1 1 d . . .
O1 O 0.2267(6) 0.2024(7) 0.3213(4) 0.0433(18) Uani 1 1 d . . .
O9 O 0.5727(7) 0.1795(7) 0.4837(4) 0.0438(17) Uani 1 1 d . . .
O17 O 0.9291(6) 0.7664(6) 0.3817(4) 0.0409(16) Uani 1 1 d . . .
O19 O 0.7581(6) 0.3681(6) 0.1687(4) 0.0387(16) Uani 1 1 d . . .
C8 C 1.2302(10) 0.6534(10) 0.1563(7) 0.050(3) Uani 1 1 d . . .
H8 H 1.3038 0.6716 0.1430 0.059 Uiso 1 1 calc R . .
O18 O 0.9482(7) 1.0107(7) 0.3645(5) 0.052(2) Uani 1 1 d . . .
C016 C 0.9313(8) 0.6671(9) 0.3797(5) 0.034(2) Uani 1 1 d . . .
O16 O 0.7591(6) 0.7772(6) 0.2684(4) 0.0402(16) Uani 1 1 d . . .
C15 C 1.0714(8) 0.9059(8) 0.1976(5) 0.0311(19) Uani 1 1 d . . .
O3 O 0.4337(7) 0.1332(6) 0.5795(5) 0.0467(18) Uani 1 1 d . . .
O21 O 0.9324(7) 0.3385(7) 0.1039(5) 0.054(2) Uani 1 1 d . . .
O23 O 0.4514(6) -0.0674(5) 0.0965(3) 0.0315(14) Uani 1 1 d . . .
C7 C 1.1265(10) 0.6469(10) 0.1078(6) 0.041(2) Uani 1 1 d . . .
H7 H 1.1305 0.6615 0.0626 0.049 Uiso 1 1 calc R . .
N2 N 1.0123(7) 0.6012(7) 0.1944(4) 0.0293(16) Uani 1 1 d . . .
C5 C 0.9029(9) 0.6063(8) 0.0812(5) 0.033(2) Uani 1 1 d . . .
O34 O 0.8741(8) 0.9024(8) 0.5062(5) 0.064(3) Uani 1 1 d . . .
N4 N 1.1177(7) 0.8843(7) 0.3180(5) 0.0337(17) Uani 1 1 d . . .
C6 C 1.0182(8) 0.6181(8) 0.1291(5) 0.033(2) Uani 1 1 d . . .
C18 C 1.3639(10) 0.9492(9) 0.3268(7) 0.049(3) Uani 1 1 d . . .
H18 H 1.4466 0.9701 0.3297 0.058 Uiso 1 1 calc R . .
O22 O 0.6655(8) -0.0338(7) 0.2006(4) 0.0483(19) Uani 1 1 d . . .
C17 C 1.2859(10) 0.9456(9) 0.2639(7) 0.046(3) Uani 1 1 d . . .
H17 H 1.3162 0.9641 0.2244 0.055 Uiso 1 1 calc R . .
C19 C 1.3178(11) 0.9217(9) 0.3853(7) 0.049(3) Uani 1 1 d . . .
H19 H 1.3687 0.9233 0.4278 0.059 Uiso 1 1 calc R . .
C1 C 0.6996(10) 0.5686(9) 0.0746(6) 0.041(2) Uani 1 1 d . . .
H1 H 0.6355 0.5537 0.0973 0.050 Uiso 1 1 calc R . .
O32 O 0.9129(12) 0.3622(11) 0.3284(9) 0.100(4) Uani 1 1 d . . .
C16 C 1.1637(8) 0.9144(7) 0.2600(5) 0.0309(19) Uani 1 1 d . . .
O33 O -0.0253(10) 0.1570(11) 0.2700(9) 0.107(5) Uani 1 1 d . . .
C01R C 0.6778(8) 0.6732(8) 0.2509(5) 0.0273(17) Uani 1 1 d . . .
C01S C 0.5472(9) 0.6583(10) 0.2434(6) 0.042(2) Uani 1 1 d . . .
H01A H 0.4943 0.5754 0.2299 0.063 Uiso 1 1 calc R . .
H01B H 0.5234 0.6885 0.2051 0.063 Uiso 1 1 calc R . .
H01C H 0.5405 0.7013 0.2906 0.063 Uiso 1 1 calc R . .
C11 C 0.8682(10) 0.8726(9) 0.1531(6) 0.040(2) Uani 1 1 d . . .
H11 H 0.7910 0.8567 0.1612 0.048 Uiso 1 1 calc R . .
C20 C 1.1957(9) 0.8923(9) 0.3794(6) 0.041(2) Uani 1 1 d . . .
H20 H 1.1655 0.8771 0.4196 0.050 Uiso 1 1 calc R . .
O15 O 0.9122(6) 0.5860(6) 0.3203(3) 0.0380(16) Uani 1 1 d . . .
C9 C 1.2231(10) 0.6333(11) 0.2225(6) 0.046(3) Uani 1 1 d . . .
H9 H 1.2905 0.6369 0.2554 0.055 Uiso 1 1 calc R . .
C14 C 1.0965(11) 0.9301(12) 0.1324(7) 0.053(3) Uani 1 1 d . . .
H14 H 1.1757 0.9521 0.1268 0.064 Uiso 1 1 calc R . .
C10 C 1.1101(9) 0.6069(9) 0.2393(6) 0.039(2) Uani 1 1 d . . .
H10 H 1.1034 0.5926 0.2844 0.047 Uiso 1 1 calc R . .
O022 O 0.2904(10) 0.3536(10) 0.2001(5) 0.074(3) Uani 1 1 d D . .
C3 C 0.7707(13) 0.5941(11) -0.0299(6) 0.055(3) Uani 1 1 d . . .
H3 H 0.7579 0.5976 -0.0786 0.066 Uiso 1 1 calc R . .
C025 C 0.9634(10) 0.6500(10) 0.4528(6) 0.045(2) Uani 1 1 d . . .
H02A H 0.9749 0.7189 0.4930 0.068 Uiso 1 1 calc R . .
H02B H 1.0378 0.6384 0.4579 0.068 Uiso 1 1 calc R . .
H02C H 0.8984 0.5814 0.4549 0.068 Uiso 1 1 calc R . .
C12 C 0.8871(13) 0.8915(12) 0.0877(7) 0.057(3) Uani 1 1 d . . .
H12 H 0.8232 0.8848 0.0504 0.069 Uiso 1 1 calc R . .
C4 C 0.8847(12) 0.6105(11) 0.0084(6) 0.052(3) Uani 1 1 d . . .
H4 H 0.9487 0.6242 -0.0144 0.063 Uiso 1 1 calc R . .
C13 C 1.0059(13) 0.9215(14) 0.0782(7) 0.063(4) Uani 1 1 d . . .
H13 H 1.0216 0.9353 0.0342 0.076 Uiso 1 1 calc R . .
C2 C 0.6771(11) 0.5728(11) 0.0029(7) 0.051(3) Uani 1 1 d . . .
H2 H 0.5998 0.5613 -0.0226 0.061 Uiso 1 1 calc R . .
O13 O 0.4597(6) 0.2256(6) 0.3388(4) 0.0369(16) Uani 1 1 d . . .
O7 O 0.7890(6) 0.4341(6) 0.5325(4) 0.0397(16) Uani 1 1 d . . .
O02N O 0.5178(8) 0.3410(7) 0.2174(5) 0.058(2) Uani 1 1 d . . .
O35 O -0.017(2) 0.168(2) 0.1198(18) 0.70(7) Uani 1 1 d D . .
O50 O 0.7489(16) 1.0453(16) 0.3954(17) 0.218(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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'
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
O12 Mo4 O11 104.6(3) . .
O12 Mo4 O10 100.3(3) . .
O11 Mo4 O10 96.8(3) . .
O12 Mo4 O6 102.6(3) . .
O11 Mo4 O6 96.4(3) . .
O10 Mo4 O6 149.7(2) . .
O12 Mo4 O8 98.7(3) . .
O11 Mo4 O8 156.7(3) . .
O10 Mo4 O8 78.7(2) . .
O6 Mo4 O8 78.4(2) . .
O12 Mo4 O8 174.2(3) . 2_666
O11 Mo4 O8 81.0(3) . 2_666
O10 Mo4 O8 77.4(2) . 2_666
O6 Mo4 O8 77.9(2) . 2_666
O8 Mo4 O8 75.7(2) . 2_666
O27 Mo6 O24 104.4(3) . .
O27 Mo6 O25 101.7(3) . .
O24 Mo6 O25 97.2(3) . .
O27 Mo6 O23 100.5(3) . .
O24 Mo6 O23 97.0(3) . .
O25 Mo6 O23 149.8(3) . .
O27 Mo6 O28 98.2(3) . .
O24 Mo6 O28 157.4(2) . .
O25 Mo6 O28 78.3(3) . .
O23 Mo6 O28 78.3(3) . .
O27 Mo6 O28 174.0(3) . 2_655
O24 Mo6 O28 81.6(2) . 2_655
O25 Mo6 O28 77.6(2) . 2_655
O23 Mo6 O28 78.2(2) . 2_655
O28 Mo6 O28 75.8(2) . 2_655
O27 Mo6 Mo5 89.3(2) . .
O24 Mo6 Mo5 132.8(2) . .
O25 Mo6 Mo5 124.40(18) . .
O23 Mo6 Mo5 35.83(19) . .
O28 Mo6 Mo5 46.10(17) . .
O28 Mo6 Mo5 86.28(15) 2_655 .
O1 Mo1 O13 105.0(4) . .
O1 Mo1 O2 101.9(4) . .
O13 Mo1 O2 102.2(3) . .
O1 Mo1 O10 100.9(3) . .
O13 Mo1 O10 96.3(3) . .
O2 Mo1 O10 145.7(2) . .
O1 Mo1 O6 89.3(3) . 2_666
O13 Mo1 O6 163.0(3) . 2_666
O2 Mo1 O6 83.3(2) . 2_666
O10 Mo1 O6 71.6(2) . 2_666
O1 Mo1 O8 161.0(3) . .
O13 Mo1 O8 93.6(3) . .
O2 Mo1 O8 76.7(2) . .
O10 Mo1 O8 73.4(2) . .
O6 Mo1 O8 71.8(2) 2_666 .
O7 Mo3 O5 105.1(3) . .
O7 Mo3 O4 101.2(3) . .
O5 Mo3 O4 100.4(3) . .
O7 Mo3 O6 98.0(3) . .
O5 Mo3 O6 101.2(3) . .
O4 Mo3 O6 146.1(2) . .
O7 Mo3 O8 94.8(3) . .
O5 Mo3 O8 160.0(3) . .
O4 Mo3 O8 77.0(2) . .
O6 Mo3 O8 73.8(2) . .
O7 Mo3 O10 164.2(3) . 2_666
O5 Mo3 O10 88.8(3) . 2_666
O4 Mo3 O10 83.1(2) . 2_666
O6 Mo3 O10 71.6(2) . 2_666
O8 Mo3 O10 71.18(19) . 2_666
O22 Mo5 O31 104.7(4) . .
O22 Mo5 O29 101.5(4) . .
O31 Mo5 O29 101.2(3) . .
O22 Mo5 O23 100.6(3) . .
O31 Mo5 O23 97.0(3) . .
O29 Mo5 O23 146.6(3) . .
O22 Mo5 O28 160.3(3) . .
O31 Mo5 O28 94.7(3) . .
O29 Mo5 O28 77.0(3) . .
O23 Mo5 O28 73.8(2) . .
O22 Mo5 O25 89.1(3) . 2_655
O31 Mo5 O25 163.5(3) . 2_655
O29 Mo5 O25 84.5(3) . 2_655
O23 Mo5 O25 71.2(2) . 2_655
O28 Mo5 O25 71.2(2) . 2_655
O22 Mo5 Mo6 135.8(3) . .
O31 Mo5 Mo6 85.4(2) . .
O29 Mo5 Mo6 118.9(2) . .
O23 Mo5 Mo6 35.24(18) . .
O28 Mo5 Mo6 41.93(15) . .
O25 Mo5 Mo6 78.32(14) 2_655 .
O26 Mo7 O20 105.3(4) . .
O26 Mo7 O30 101.3(4) . .
O20 Mo7 O30 101.2(3) . .
O26 Mo7 O25 100.8(4) . .
O20 Mo7 O25 97.2(3) . .
O30 Mo7 O25 146.3(3) . .
O26 Mo7 O23 90.1(3) . 2_655
O20 Mo7 O23 162.5(3) . 2_655
O30 Mo7 O23 83.5(3) . 2_655
O25 Mo7 O23 71.2(2) . 2_655
O26 Mo7 O28 162.0(3) . .
O20 Mo7 O28 92.5(3) . .
O30 Mo7 O28 78.0(3) . .
O25 Mo7 O28 73.2(2) . .
O23 Mo7 O28 71.8(2) 2_655 .
O21 Mo8 O19 104.0(3) . .
O21 Mo8 O29 104.0(4) . .
O19 Mo8 O29 99.6(3) . .
O21 Mo8 O30 101.4(4) . .
O19 Mo8 O30 98.2(3) . .
O29 Mo8 O30 144.2(3) . .
O21 Mo8 O24 89.1(3) . 2_655
O19 Mo8 O24 166.8(3) . 2_655
O29 Mo8 O24 78.2(3) . 2_655
O30 Mo8 O24 77.4(3) . 2_655
O21 Mo8 O28 158.1(3) . .
O19 Mo8 O28 97.8(3) . .
O29 Mo8 O28 73.2(3) . .
O30 Mo8 O28 73.8(3) . .
O24 Mo8 O28 69.1(2) 2_655 .
O3 Mo2 O9 105.6(4) . .
O3 Mo2 O4 102.5(4) . .
O9 Mo2 O4 98.8(3) . .
O3 Mo2 O2 101.7(4) . .
O9 Mo2 O2 98.6(3) . .
O4 Mo2 O2 145.0(3) . .
O3 Mo2 O11 90.6(3) . 2_666
O9 Mo2 O11 163.8(3) . 2_666
O4 Mo2 O11 78.1(2) . 2_666
O2 Mo2 O11 76.8(2) . 2_666
O3 Mo2 O8 160.6(3) . .
O9 Mo2 O8 93.7(3) . .
O4 Mo2 O8 74.5(2) . .
O2 Mo2 O8 74.3(2) . .
O11 Mo2 O8 70.1(2) 2_666 .
O15 Cu09 O14 92.2(3) . .
O15 Cu09 N1 171.9(3) . .
O14 Cu09 N1 93.1(3) . .
O15 Cu09 N2 92.6(3) . .
O14 Cu09 N2 169.3(3) . .
N1 Cu09 N2 81.2(3) . .
O15 Cu09 O19 95.6(3) . .
O14 Cu09 O19 91.3(3) . .
N1 Cu09 O19 90.4(3) . .
N2 Cu09 O19 97.8(3) . .
O15 Cu09 Cu0A 78.6(2) . .
O14 Cu09 Cu0A 79.83(19) . .
N1 Cu09 Cu0A 96.4(2) . .
N2 Cu09 Cu0A 91.8(2) . .
O19 Cu09 Cu0A 169.05(19) . .
O16 Cu0A O17 91.4(3) . .
O16 Cu0A N3 93.1(3) . .
O17 Cu0A N3 165.6(3) . .
O16 Cu0A N4 171.8(3) . .
O17 Cu0A N4 92.3(3) . .
N3 Cu0A N4 81.6(3) . .
O16 Cu0A O18 89.9(3) . .
O17 Cu0A O18 97.8(3) . .
N3 Cu0A O18 95.9(3) . .
N4 Cu0A O18 96.8(3) . .
O16 Cu0A Cu09 75.2(2) . .
O17 Cu0A Cu09 76.5(2) . .
N3 Cu0A Cu09 91.4(2) . .
N4 Cu0A Cu09 98.6(2) . .
O18 Cu0A Cu09 163.8(2) . .
Mo6 O25 Mo7 109.7(3) . .
Mo6 O25 Mo5 110.2(3) . 2_655
Mo7 O25 Mo5 104.3(3) . 2_655
Mo6 O28 Mo5 92.0(2) . .
Mo6 O28 Mo7 91.9(2) . .
Mo5 O28 Mo7 162.7(3) . .
Mo6 O28 Mo6 104.2(2) . 2_655
Mo5 O28 Mo6 97.9(2) . 2_655
Mo7 O28 Mo6 97.4(2) . 2_655
Mo6 O28 Mo8 164.4(3) . .
Mo5 O28 Mo8 86.32(19) . .
Mo7 O28 Mo8 85.5(2) . .
Mo6 O28 Mo8 91.4(2) 2_655 .
Mo4 O6 Mo3 109.1(3) . .
Mo4 O6 Mo1 110.4(2) . 2_666
Mo3 O6 Mo1 104.2(3) . 2_666
C11 N3 C15 120.0(9) . .
C11 N3 Cu0A 125.8(7) . .
C15 N3 Cu0A 114.2(7) . .
Mo4 O8 Mo3 91.7(2) . .
Mo4 O8 Mo1 91.5(2) . .
Mo3 O8 Mo1 163.3(3) . .
Mo4 O8 Mo4 104.3(2) . 2_666
Mo3 O8 Mo4 97.79(19) . 2_666
Mo1 O8 Mo4 97.2(2) . 2_666
Mo4 O8 Mo2 163.4(3) . .
Mo3 O8 Mo2 85.93(18) . .
Mo1 O8 Mo2 86.33(19) . .
Mo4 O8 Mo2 92.3(2) 2_666 .
Mo4 O10 Mo1 109.4(3) . .
Mo4 O10 Mo3 111.0(2) . 2_666
Mo1 O10 Mo3 103.5(3) . 2_666
Mo1 O2 Mo2 116.8(3) . .
Mo4 O11 Mo2 116.7(3) . 2_666
C01R O14 Cu09 123.7(6) . .
Mo7 O30 Mo8 117.1(3) . .
Mo6 O24 Mo8 117.9(3) . 2_655
Mo3 O4 Mo2 116.8(3) . .
Mo5 O29 Mo8 118.7(3) . .
C5 N1 C1 118.9(9) . .
C5 N1 Cu09 114.6(6) . .
C1 N1 Cu09 126.5(7) . .
C016 O17 Cu0A 127.5(6) . .
Mo8 O19 Cu09 132.0(4) . .
C9 C8 C7 120.0(10) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
O15 C016 O17 124.1(9) . .
O15 C016 C025 118.9(9) . .
O17 C016 C025 117.0(8) . .
C01R O16 Cu0A 130.2(6) . .
N3 C15 C14 120.0(9) . .
N3 C15 C16 116.2(9) . .
C14 C15 C16 123.8(9) . .
Mo6 O23 Mo5 108.9(3) . .
Mo6 O23 Mo7 109.7(3) . 2_655
Mo5 O23 Mo7 104.6(3) . 2_655
C8 C7 C6 118.3(10) . .
C8 C7 H7 120.9 . .
C6 C7 H7 120.8 . .
C10 N2 C6 119.7(9) . .
C10 N2 Cu09 126.0(7) . .
C6 N2 Cu09 114.2(6) . .
N1 C5 C4 120.0(9) . .
N1 C5 C6 113.8(8) . .
C4 C5 C6 126.1(10) . .
C20 N4 C16 118.8(9) . .
C20 N4 Cu0A 127.2(8) . .
C16 N4 Cu0A 114.0(6) . .
N2 C6 C7 121.5(9) . .
N2 C6 C5 116.0(8) . .
C7 C6 C5 122.5(9) . .
C17 C18 C19 119.6(11) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C18 C17 C16 119.9(12) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.1 . .
C20 C19 C18 118.6(11) . .
C20 C19 H19 120.8 . .
C18 C19 H19 120.6 . .
N1 C1 C2 123.3(11) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
N4 C16 C17 120.2(10) . .
N4 C16 C15 113.9(8) . .
C17 C16 C15 125.9(10) . .
O16 C01R O14 124.8(8) . .
O16 C01R C01S 117.4(8) . .
O14 C01R C01S 117.7(8) . .
C01R C01S H01A 109.4 . .
C01R C01S H01B 109.5 . .
H01A C01S H01B 109.5 . .
C01R C01S H01C 109.5 . .
H01A C01S H01C 109.5 . .
H01B C01S H01C 109.5 . .
N3 C11 C12 122.1(11) . .
N3 C11 H11 118.9 . .
C12 C11 H11 119.0 . .
N4 C20 C19 122.8(12) . .
N4 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
C016 O15 Cu09 127.5(7) . .
C8 C9 C10 117.2(10) . .
C8 C9 H9 121.5 . .
C10 C9 H9 121.4 . .
C13 C14 C15 119.6(11) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
N2 C10 C9 123.3(10) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.4 . .
C2 C3 C4 120.4(11) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.9 . .
C016 C025 H02A 109.5 . .
C016 C025 H02B 109.4 . .
H02A C025 H02B 109.5 . .
C016 C025 H02C 109.5 . .
H02A C025 H02C 109.5 . .
H02B C025 H02C 109.5 . .
C11 C12 C13 118.1(11) . .
C11 C12 H12 120.9 . .
C13 C12 H12 121.0 . .
C3 C4 C5 119.3(12) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C12 C13 C14 120.1(11) . .
C12 C13 H13 119.9 . .
C14 C13 H13 120.0 . .
C3 C2 C1 118.1(10) . .
C3 C2 H2 121.0 . .
C1 C2 H2 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo4 O12 1.701(6) .
Mo4 O11 1.749(7) .
Mo4 O10 1.953(6) .
Mo4 O6 1.969(6) .
Mo4 O8 2.159(6) .
Mo4 O8 2.359(6) 2_666
Mo6 O27 1.688(6) .
Mo6 O24 1.739(6) .
Mo6 O25 1.947(7) .
Mo6 O23 1.962(6) .
Mo6 O28 2.151(6) .
Mo6 O28 2.349(6) 2_655
Mo6 Mo5 3.2170(13) .
Mo1 O1 1.697(6) .
Mo1 O13 1.697(7) .
Mo1 O2 1.902(7) .
Mo1 O10 2.004(6) .
Mo1 O6 2.323(6) 2_666
Mo1 O8 2.345(5) .
Mo3 O7 1.701(7) .
Mo3 O5 1.704(6) .
Mo3 O4 1.895(8) .
Mo3 O6 1.993(6) .
Mo3 O8 2.334(5) .
Mo3 O10 2.331(6) 2_666
Mo5 O22 1.691(8) .
Mo5 O31 1.695(6) .
Mo5 O29 1.922(8) .
Mo5 O23 1.991(7) .
Mo5 O28 2.319(6) .
Mo5 O25 2.337(6) 2_655
Mo7 O26 1.689(8) .
Mo7 O20 1.713(6) .
Mo7 O30 1.905(7) .
Mo7 O25 1.994(6) .
Mo7 O23 2.332(6) 2_655
Mo7 O28 2.331(6) .
Mo8 O21 1.704(8) .
Mo8 O19 1.718(6) .
Mo8 O29 1.901(8) .
Mo8 O30 1.928(7) .
Mo8 O24 2.286(6) 2_655
Mo8 O28 2.485(6) .
Mo2 O3 1.686(8) .
Mo2 O9 1.700(7) .
Mo2 O4 1.912(6) .
Mo2 O2 1.929(6) .
Mo2 O11 2.288(6) 2_666
Mo2 O8 2.423(6) .
Cu09 O15 1.942(6) .
Cu09 O14 1.955(6) .
Cu09 N1 2.001(8) .
Cu09 N2 2.015(8) .
Cu09 O19 2.343(7) .
Cu09 Cu0A 3.0060(17) .
Cu0A O16 1.948(7) .
Cu0A O17 1.981(8) .
Cu0A N3 1.998(9) .
Cu0A N4 2.002(8) .
Cu0A O18 2.189(7) .
O25 Mo5 2.337(6) 2_655
O28 Mo6 2.349(6) 2_655
O6 Mo1 2.323(6) 2_666
N3 C11 1.336(12) .
N3 C15 1.349(12) .
O8 Mo4 2.359(6) 2_666
O10 Mo3 2.331(6) 2_666
O11 Mo2 2.288(6) 2_666
O14 C01R 1.264(11) .
O24 Mo8 2.286(6) 2_655
N1 C5 1.356(13) .
N1 C1 1.330(12) .
O17 C016 1.269(12) .
C8 C9 1.356(17) .
C8 C7 1.404(16) .
C8 H8 0.9300 .
C016 O15 1.252(11) .
C016 C025 1.476(14) .
O16 C01R 1.259(11) .
C15 C14 1.401(14) .
C15 C16 1.455(13) .
O23 Mo7 2.332(6) 2_655
C7 C6 1.384(14) .
C7 H7 0.9300 .
N2 C10 1.319(12) .
N2 C6 1.320(13) .
C5 C4 1.386(16) .
C5 C6 1.485(13) .
N4 C20 1.343(13) .
N4 C16 1.386(13) .
C18 C17 1.387(16) .
C18 C19 1.386(19) .
C18 H18 0.9300 .
C17 C16 1.375(14) .
C17 H17 0.9300 .
C19 C20 1.370(16) .
C19 H19 0.9300 .
C1 C2 1.368(17) .
C1 H1 0.9300 .
C01R C01S 1.507(12) .
C01S H01A 0.9600 .
C01S H01B 0.9600 .
C01S H01C 0.9600 .
C11 C12 1.362(16) .
C11 H11 0.9300 .
C20 H20 0.9300 .
C9 C10 1.396(15) .
C9 H9 0.9300 .
C14 C13 1.340(16) .
C14 H14 0.9300 .
C10 H10 0.9300 .
C3 C2 1.353(19) .
C3 C4 1.376(17) .
C3 H3 0.9300 .
C025 H02A 0.9600 .
C025 H02B 0.9600 .
C025 H02C 0.9600 .
C12 C13 1.406(18) .
C12 H12 0.9300 .
C4 H4 0.9300 .
C13 H13 0.9300 .
C2 H2 0.9300 .
