#------------------------------------------------------------------------------
#$Date: 2017-11-08 07:00:28 +0200 (Wed, 08 Nov 2017) $
#$Revision: 202941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/46/7044699.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_7044699
loop_
_publ_author_name
'Jia, Mingjun'
'Song, Xiaojing'
'Yan, Yan'
'Wang, Yanning'
'Hu, Dianwen'
'Xiao, Lina'
'Yu, Jie-hui'
'Zhang, Wenxiang'
_publ_section_title
;
 Hybrid compounds assembled from copper-triazole complex and
 polyoxometalate acid as advanced catalysts for olefins oxidation with
 oxygen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03198J
_journal_year                    2017
_chemical_formula_sum            'C8 H16 Cu4 Mo12 N16 O40 P'
_chemical_formula_weight         2412.78
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-05 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8049(14)
_cell_length_b                   13.7184(10)
_cell_length_c                   17.7762(13)
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.1864
_cell_measurement_theta_min      2.1761
_cell_volume                     4564.6(6)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32375
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         1.088
_exptl_absorpt_coefficient_mu    5.157
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_description       block
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0090P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7517
_reflns_number_total             11347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03198j2.cif
_cod_data_source_block           1-2
_cod_database_code               7044699
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+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
Mo1 Mo 0.07704(2) 0.42807(4) 0.17132(3) 0.02598(12) Uani 1 1 d . .
Mo2 Mo 0.21708(2) 0.27061(3) 0.15498(3) 0.01974(11) Uani 1 1 d . .
Mo3 Mo 0.29254(3) 0.50290(4) 0.45205(3) 0.02388(11) Uani 1 1 d . .
Mo4 Mo 0.20566(3) 0.48201(4) 0.05215(3) 0.02326(11) Uani 1 1 d . .
Mo5 Mo 0.27928(2) 0.73043(3) 0.33861(3) 0.02035(11) Uani 1 1 d . .
Mo6 Mo 0.24754(2) 0.28545(4) 0.36366(3) 0.02035(11) Uani 1 1 d . .
Mo7 Mo 0.11182(2) 0.67374(4) 0.25475(3) 0.01927(10) Uani 1 1 d . .
Mo8 Mo 0.42883(2) 0.56109(4) 0.32275(3) 0.02429(12) Uani 1 1 d . .
Mo9 Mo 0.39616(2) 0.33238(3) 0.24556(2) 0.01819(10) Uani 1 1 d . .
Mo10 Mo 0.11919(2) 0.45898(4) 0.37995(3) 0.02424(12) Uani 1 1 d . .
Mo11 Mo 0.39106(2) 0.53331(4) 0.12958(3) 0.02194(11) Uani 1 1 d . .
Mo12 Mo 0.25079(2) 0.71636(4) 0.14523(3) 0.01989(11) Uani 1 1 d . .
Cu1 Cu 0.03540(4) 0.34071(6) -0.37096(4) 0.03097(18) Uani 1 1 d . .
Cu2 Cu 0.06114(4) 0.13828(6) -0.65413(4) 0.0360(2) Uani 1 1 d . .
Cu3 Cu 0.54394(4) 0.34719(6) 0.13025(4) 0.02984(18) Uani 1 1 d . .
Cu4 Cu 0.56999(4) 0.37436(6) 0.35105(4) 0.02999(18) Uani 1 1 d . .
P1 P 0.25140(7) 0.49757(11) 0.25066(8) 0.0136(2) Uani 1 1 d . .
N1 N 0.0823(2) 0.4381(3) -0.3071(2) 0.0222(10) Uani 1 1 d . .
N2 N 0.1018(2) 0.4339(4) -0.2296(2) 0.0263(11) Uani 1 1 d . .
N3 N 0.1581(2) 0.5561(4) -0.2760(3) 0.0311(12) Uani 1 1 d . .
N4 N 0.1133(3) 0.5443(4) -0.4043(3) 0.0388(13) Uani 1 1 d . .
H4A H 0.0865 0.5150 -0.4392 0.047 Uiso 1 1 calc R U
H4B H 0.1380 0.5941 -0.4153 0.047 Uiso 1 1 calc R U
N5 N 0.0256(2) 0.1891(4) -0.5668(2) 0.0295(12) Uani 1 1 d . .
N6 N -0.0450(2) 0.1819(4) -0.5539(3) 0.0324(12) Uani 1 1 d . .
N7 N 0.0064(2) 0.2705(3) -0.4608(2) 0.0229(10) Uani 1 1 d . .
N8 N -0.1191(3) 0.2437(5) -0.4659(3) 0.063(2) Uani 1 1 d . .
H8A H -0.1563 0.2174 -0.4894 0.075 Uiso 1 1 calc R U
H8B H -0.1229 0.2772 -0.4256 0.075 Uiso 1 1 calc R U
N9 N 0.5370(2) 0.1877(4) -0.0633(3) 0.0297(12) Uani 1 1 d . .
N10 N 0.4645(2) 0.1895(4) -0.0526(2) 0.0275(11) Uani 1 1 d . .
N11 N 0.5207(2) 0.2724(3) 0.0412(2) 0.0215(10) Uani 1 1 d . .
N12 N 0.3937(2) 0.2596(4) 0.0341(3) 0.0381(14) Uani 1 1 d . .
H12A H 0.3554 0.2379 0.0094 0.046 Uiso 1 1 calc R U
H12B H 0.3911 0.2932 0.0745 0.046 Uiso 1 1 calc R U
N13 N 0.5911(2) 0.4424(3) 0.1952(2) 0.0221(10) Uani 1 1 d . .
N14 N 0.6095(2) 0.4469(3) 0.2738(2) 0.0238(11) Uani 1 1 d . .
N15 N 0.6617(3) 0.5681(4) 0.2214(3) 0.0356(13) Uani 1 1 d . .
N16 N 0.6180(3) 0.5434(4) 0.0932(3) 0.0424(15) Uani 1 1 d . .
H16A H 0.5921 0.5098 0.0601 0.051 Uiso 1 1 calc R U
H16B H 0.6408 0.5937 0.0794 0.051 Uiso 1 1 calc R U
C1 C 0.1163(3) 0.5123(4) -0.3330(3) 0.0253(13) Uani 1 1 d . .
C2 C 0.1454(3) 0.5045(5) -0.2133(3) 0.0360(16) Uani 1 1 d . .
H2B H 0.1658 0.5187 -0.1647 0.043 Uiso 1 1 calc R U
C3 C 0.0540(3) 0.2412(4) -0.5093(3) 0.0246(13) Uani 1 1 d . .
H3B H 0.1023 0.2566 -0.5025 0.030 Uiso 1 1 calc R U
C4 C -0.0565(3) 0.2328(5) -0.4915(3) 0.0310(15) Uani 1 1 d . .
C5 C 0.5675(3) 0.2370(4) -0.0058(3) 0.0267(13) Uani 1 1 d . .
H5A H 0.6166 0.2468 0.0022 0.032 Uiso 1 1 calc R U
C6 C 0.4560(3) 0.2414(4) 0.0100(3) 0.0233(12) Uani 1 1 d . .
C7 C 0.6508(3) 0.5212(5) 0.2862(3) 0.0349(15) Uani 1 1 d . .
H7A H 0.6707 0.5403 0.3339 0.042 Uiso 1 1 calc R U
C8 C 0.6229(3) 0.5173(4) 0.1662(3) 0.0248(13) Uani 1 1 d . .
O1 O 0.45386(18) 0.2400(3) 0.2434(2) 0.0309(10) Uani 1 1 d . .
O2 O 0.1948(2) 0.4943(3) -0.0415(2) 0.0348(10) Uani 1 1 d . .
O3 O 0.27222(18) 0.6337(3) 0.41180(19) 0.0260(9) Uani 1 1 d . .
O4 O 0.08070(19) 0.5679(3) 0.19330(19) 0.0259(9) Uani 1 1 d . .
O5 O 0.29317(18) 0.3649(3) 0.4473(2) 0.0280(9) Uani 1 1 d . .
O6 O -0.00965(18) 0.4112(3) 0.1462(2) 0.0317(10) Uani 1 1 d . .
O7 O 0.15963(18) 0.3247(3) 0.3910(2) 0.0276(9) Uani 1 1 d . .
O8 O 0.24980(19) 0.8068(3) 0.0823(2) 0.0324(10) Uani 1 1 d . .
O9 O 0.08447(19) 0.4127(3) 0.27879(19) 0.0271(9) Uani 1 1 d . .
O10 O 0.31519(17) 0.2864(3) 0.17855(18) 0.0238(9) Uani 1 1 d . .
O11 O 0.45203(18) 0.4212(3) 0.30724(19) 0.0238(9) Uani 1 1 d . .
O12 O 0.37169(17) 0.6729(3) 0.32325(19) 0.0263(9) Uani 1 1 d . .
O13 O 0.33587(18) 0.6539(3) 0.1369(2) 0.0269(9) Uani 1 1 d . .
O14 O 0.25834(19) 0.1744(3) 0.4027(2) 0.0313(9) Uani 1 1 d . .
O15 O 0.03490(19) 0.7335(3) 0.2617(2) 0.0335(10) Uani 1 1 d . .
O16 O 0.20289(18) 0.6123(3) 0.0854(2) 0.0262(9) Uani 1 1 d . .
O17 O 0.19007(18) 0.4957(3) 0.4577(2) 0.0270(9) Uani 1 1 d . .
O18 O 0.11012(19) 0.5829(3) 0.33939(19) 0.0267(9) Uani 1 1 d . .
O19 O 0.3224(2) 0.5218(3) 0.5423(2) 0.0343(10) Uani 1 1 d . .
O20 O 0.50529(18) 0.5939(3) 0.3699(2) 0.0291(9) Uani 1 1 d . .
O21 O 0.42148(18) 0.4040(3) 0.15712(19) 0.0239(8) Uani 1 1 d . .
O22 O 0.30280(19) 0.8284(3) 0.3912(2) 0.0308(9) Uani 1 1 d . .
O23 O 0.37602(18) 0.5111(3) 0.4024(2) 0.0281(9) Uani 1 1 d . .
O24 O 0.10884(18) 0.4651(3) 0.0750(2) 0.0260(9) Uani 1 1 d . .
O25 O 0.23239(17) 0.6057(3) 0.24847(18) 0.0201(8) Uani 1 1 d . .
O26 O 0.04838(19) 0.4495(3) 0.4300(2) 0.0331(10) Uani 1 1 d . .
O27 O 0.21367(18) 0.3398(3) 0.06438(19) 0.0272(9) Uani 1 1 d . .
O28 O 0.20771(17) 0.4434(2) 0.18695(18) 0.0195(8) Uani 1 1 d . .
O29 O 0.21158(19) 0.1553(3) 0.1253(2) 0.0315(9) Uani 1 1 d . .
O30 O 0.44408(19) 0.5580(3) 0.06157(19) 0.0287(9) Uani 1 1 d . .
O31 O 0.21568(17) 0.2544(3) 0.26519(19) 0.0272(9) Uani 1 1 d . .
O32 O 0.28008(18) 0.7819(3) 0.23581(19) 0.0263(9) Uani 1 1 d . .
O33 O 0.11542(17) 0.3020(3) 0.15889(19) 0.0256(9) Uani 1 1 d . .
O34 O 0.30730(18) 0.4860(3) 0.07406(19) 0.0261(9) Uani 1 1 d . .
O35 O 0.44874(18) 0.5799(3) 0.21993(19) 0.0250(9) Uani 1 1 d . .
O36 O 0.33132(17) 0.4861(2) 0.24104(18) 0.0190(8) Uani 1 1 d . .
O37 O 0.23542(17) 0.4545(3) 0.32692(19) 0.0210(8) Uani 1 1 d . .
O38 O 0.17834(17) 0.7470(3) 0.32349(18) 0.0225(8) Uani 1 1 d . .
O39 O 0.34190(18) 0.2979(3) 0.32430(19) 0.0263(9) Uani 1 1 d . .
O40 O 0.15142(18) 0.7372(3) 0.17557(19) 0.0261(9) 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'
P P 0.1023 0.0942 '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
O6 Mo1 O33 102.47(17) . .
O6 Mo1 O9 103.20(17) . .
O33 Mo1 O9 91.35(15) . .
O6 Mo1 O24 100.19(17) . .
O33 Mo1 O24 89.03(15) . .
O9 Mo1 O24 155.94(15) . .
O6 Mo1 O4 101.80(17) . .
O33 Mo1 O4 155.66(14) . .
O9 Mo1 O4 84.90(15) . .
O24 Mo1 O4 84.91(15) . .
O6 Mo1 O28 170.39(16) . .
O33 Mo1 O28 72.74(13) . .
O9 Mo1 O28 85.43(13) . .
O24 Mo1 O28 71.73(13) . .
O4 Mo1 O28 82.98(13) . .
O29 Mo2 O10 102.18(17) . .
O29 Mo2 O27 102.31(18) . .
O10 Mo2 O27 94.95(15) . .
O29 Mo2 O33 100.82(17) . .
O10 Mo2 O33 155.58(15) . .
O27 Mo2 O33 88.07(15) . .
O29 Mo2 O31 101.59(17) . .
O10 Mo2 O31 84.11(14) . .
O27 Mo2 O31 155.72(16) . .
O33 Mo2 O31 83.34(14) . .
O29 Mo2 O28 171.25(15) . .
O10 Mo2 O28 85.83(14) . .
O27 Mo2 O28 73.17(14) . .
O33 Mo2 O28 71.83(13) . .
O31 Mo2 O28 82.58(14) . .
O19 Mo3 O23 102.93(18) . .
O19 Mo3 O5 101.24(17) . .
O23 Mo3 O5 91.70(16) . .
O19 Mo3 O17 101.66(17) . .
O23 Mo3 O17 155.01(15) . .
O5 Mo3 O17 87.83(15) . .
O19 Mo3 O3 104.21(17) . .
O23 Mo3 O3 85.17(15) . .
O5 Mo3 O3 154.41(15) . .
O17 Mo3 O3 84.57(15) . .
O19 Mo3 O37 170.46(17) . .
O23 Mo3 O37 84.46(13) . .
O5 Mo3 O37 72.22(13) . .
O17 Mo3 O37 71.60(13) . .
O3 Mo3 O37 82.20(13) . .
O2 Mo4 O16 102.26(18) . .
O2 Mo4 O34 102.98(17) . .
O16 Mo4 O34 88.08(15) . .
O2 Mo4 O24 101.34(17) . .
O16 Mo4 O24 89.59(15) . .
O34 Mo4 O24 155.51(15) . .
O2 Mo4 O27 102.22(17) . .
O16 Mo4 O27 155.52(15) . .
O34 Mo4 O27 86.63(15) . .
O24 Mo4 O27 85.45(15) . .
O2 Mo4 O28 171.01(17) . .
O16 Mo4 O28 84.09(13) . .
O34 Mo4 O28 83.43(13) . .
O24 Mo4 O28 72.08(13) . .
O27 Mo4 O28 71.56(13) . .
O22 Mo5 O3 102.35(17) . .
O22 Mo5 O38 100.94(16) . .
O3 Mo5 O38 92.65(15) . .
O22 Mo5 O12 102.24(17) . .
O3 Mo5 O12 86.22(15) . .
O38 Mo5 O12 156.49(15) . .
O22 Mo5 O32 101.92(17) . .
O3 Mo5 O32 155.57(16) . .
O38 Mo5 O32 85.55(14) . .
O12 Mo5 O32 85.90(15) . .
O22 Mo5 O25 170.50(15) . .
O3 Mo5 O25 85.08(14) . .
O38 Mo5 O25 72.52(13) . .
O12 Mo5 O25 84.00(13) . .
O32 Mo5 O25 71.11(13) . .
O14 Mo6 O31 101.42(18) . .
O14 Mo6 O7 103.39(17) . .
O31 Mo6 O7 95.72(15) . .
O14 Mo6 O5 99.39(17) . .
O31 Mo6 O5 157.11(16) . .
O7 Mo6 O5 88.64(15) . .
O14 Mo6 O39 98.50(16) . .
O31 Mo6 O39 84.55(14) . .
O7 Mo6 O39 157.58(16) . .
O5 Mo6 O39 83.02(15) . .
O14 Mo6 O37 171.26(16) . .
O31 Mo6 O37 87.23(14) . .
O7 Mo6 O37 74.20(14) . .
O5 Mo6 O37 72.32(13) . .
O39 Mo6 O37 83.43(13) . .
O15 Mo7 O40 103.66(18) . .
O15 Mo7 O4 101.40(17) . .
O40 Mo7 O4 92.68(16) . .
O15 Mo7 O38 102.08(17) . .
O40 Mo7 O38 87.34(15) . .
O4 Mo7 O38 155.82(15) . .
O15 Mo7 O18 100.20(18) . .
O40 Mo7 O18 155.90(15) . .
O4 Mo7 O18 85.84(15) . .
O38 Mo7 O18 84.41(15) . .
O15 Mo7 O25 172.79(16) . .
O40 Mo7 O25 73.00(13) . .
O4 Mo7 O25 85.26(13) . .
O38 Mo7 O25 71.62(13) . .
O18 Mo7 O25 82.91(13) . .
O20 Mo8 O12 104.23(17) . .
O20 Mo8 O35 101.94(17) . .
O12 Mo8 O35 93.37(15) . .
O20 Mo8 O23 101.98(17) . .
O12 Mo8 O23 87.23(15) . .
O35 Mo8 O23 155.15(15) . .
O20 Mo8 O11 98.09(16) . .
O12 Mo8 O11 157.26(14) . .
O35 Mo8 O11 86.14(15) . .
O23 Mo8 O11 83.93(15) . .
O20 Mo8 O36 167.74(16) . .
O12 Mo8 O36 87.10(13) . .
O35 Mo8 O36 72.27(13) . .
O23 Mo8 O36 82.97(13) . .
O11 Mo8 O36 71.07(12) . .
O1 Mo9 O39 103.18(18) . .
O1 Mo9 O11 100.15(16) . .
O39 Mo9 O11 92.38(15) . .
O1 Mo9 O10 102.21(17) . .
O39 Mo9 O10 85.71(14) . .
O11 Mo9 O10 157.40(15) . .
O1 Mo9 O21 98.86(17) . .
O39 Mo9 O21 157.37(15) . .
O11 Mo9 O21 88.72(15) . .
O10 Mo9 O21 84.68(14) . .
O1 Mo9 O36 168.73(16) . .
O39 Mo9 O36 86.34(14) . .
O11 Mo9 O36 73.10(13) . .
O10 Mo9 O36 84.31(13) . .
O21 Mo9 O36 72.36(13) . .
O26 Mo10 O18 103.32(17) . .
O26 Mo10 O17 99.94(17) . .
O18 Mo10 O17 94.13(16) . .
O26 Mo10 O9 104.50(17) . .
O18 Mo10 O9 85.99(15) . .
O17 Mo10 O9 154.86(15) . .
O26 Mo10 O7 100.99(17) . .
O18 Mo10 O7 155.18(15) . .
O17 Mo10 O7 86.51(15) . .
O9 Mo10 O7 83.17(15) . .
O26 Mo10 O37 168.73(16) . .
O18 Mo10 O37 85.75(14) . .
O17 Mo10 O37 72.40(13) . .
O9 Mo10 O37 82.55(13) . .
O7 Mo10 O37 70.77(13) . .
O30 Mo11 O34 102.51(17) . .
O30 Mo11 O21 100.87(17) . .
O34 Mo11 O21 91.65(15) . .
O30 Mo11 O35 101.82(16) . .
O34 Mo11 O35 155.29(15) . .
O21 Mo11 O35 87.96(15) . .
O30 Mo11 O13 103.43(17) . .
O34 Mo11 O13 84.53(15) . .
O21 Mo11 O13 155.66(15) . .
O35 Mo11 O13 85.72(15) . .
O30 Mo11 O36 170.45(15) . .
O34 Mo11 O36 84.72(13) . .
O21 Mo11 O36 72.42(13) . .
O35 Mo11 O36 71.61(13) . .
O13 Mo11 O36 83.28(13) . .
O8 Mo12 O13 104.29(18) . .
O8 Mo12 O32 101.67(17) . .
O13 Mo12 O32 96.13(15) . .
O8 Mo12 O16 101.74(17) . .
O13 Mo12 O16 88.53(15) . .
O32 Mo12 O16 154.17(15) . .
O8 Mo12 O40 97.05(16) . .
O13 Mo12 O40 157.99(16) . .
O32 Mo12 O40 84.59(14) . .
O16 Mo12 O40 81.86(15) . .
O8 Mo12 O25 167.51(16) . .
O13 Mo12 O25 87.58(14) . .
O32 Mo12 O25 72.74(14) . .
O16 Mo12 O25 82.13(13) . .
O40 Mo12 O25 71.57(13) . .
N7 Cu1 N1 158.74(19) . .
N5 Cu2 N2 168.8(2) . 4_565
N11 Cu3 N13 158.57(19) . .
N9 Cu4 N14 173.0(2) 4_566 .
N9 Cu4 O11 90.98(16) 4_566 .
N14 Cu4 O11 92.22(15) . .
O25 P1 O28 110.25(19) . .
O25 P1 O37 109.4(2) . .
O28 P1 O37 109.3(2) . .
O25 P1 O36 109.00(19) . .
O28 P1 O36 109.27(19) . .
O37 P1 O36 109.60(19) . .
C1 N1 N2 106.7(4) . .
C1 N1 Cu1 123.2(4) . .
N2 N1 Cu1 128.4(3) . .
C2 N2 N1 107.2(4) . .
C2 N2 Cu2 121.9(4) . 4_566
N1 N2 Cu2 129.7(3) . 4_566
C1 N3 C2 104.3(5) . .
C3 N5 N6 103.7(4) . .
C3 N5 Cu2 133.7(4) . .
N6 N5 Cu2 122.5(3) . .
C4 N6 N5 109.6(4) . .
C4 N7 C3 103.5(5) . .
C4 N7 Cu1 134.5(4) . .
C3 N7 Cu1 121.9(4) . .
C5 N9 N10 104.2(4) . .
C5 N9 Cu4 134.7(4) . 4_565
N10 N9 Cu4 121.1(3) . 4_565
C6 N10 N9 108.6(4) . .
C6 N11 C5 104.1(4) . .
C6 N11 Cu3 129.5(4) . .
C5 N11 Cu3 126.3(4) . .
C8 N13 N14 106.0(4) . .
C8 N13 Cu3 120.0(4) . .
N14 N13 Cu3 133.4(3) . .
C7 N14 N13 107.0(4) . .
C7 N14 Cu4 124.1(4) . .
N13 N14 Cu4 128.1(3) . .
C7 N15 C8 104.9(5) . .
N1 C1 N4 127.5(5) . .
N1 C1 N3 110.4(5) . .
N4 C1 N3 122.0(5) . .
N2 C2 N3 111.3(5) . .
N5 C3 N7 114.1(5) . .
N8 C4 N6 124.5(5) . .
N8 C4 N7 126.4(5) . .
N6 C4 N7 109.1(5) . .
N9 C5 N11 113.6(5) . .
N12 C6 N10 123.6(5) . .
N12 C6 N11 126.9(5) . .
N10 C6 N11 109.4(5) . .
N14 C7 N15 111.6(5) . .
N13 C8 N16 126.4(5) . .
N13 C8 N15 110.5(5) . .
N16 C8 N15 123.1(5) . .
Mo5 O3 Mo3 151.7(2) . .
Mo7 O4 Mo1 151.3(2) . .
Mo3 O5 Mo6 125.55(18) . .
Mo6 O7 Mo10 125.82(19) . .
Mo1 O9 Mo10 150.0(2) . .
Mo2 O10 Mo9 150.9(2) . .
Mo9 O11 Mo8 125.76(17) . .
Mo9 O11 Cu4 117.85(17) . .
Mo8 O11 Cu4 115.22(15) . .
Mo8 O12 Mo5 148.3(2) . .
Mo12 O13 Mo11 150.5(2) . .
Mo4 O16 Mo12 147.19(19) . .
Mo10 O17 Mo3 127.47(19) . .
Mo10 O18 Mo7 151.4(2) . .
Mo11 O21 Mo9 125.68(18) . .
Mo3 O23 Mo8 151.4(2) . .
Mo4 O24 Mo1 126.88(18) . .
P1 O25 Mo12 125.19(19) . .
P1 O25 Mo5 126.42(18) . .
Mo12 O25 Mo5 89.38(12) . .
P1 O25 Mo7 125.56(19) . .
Mo12 O25 Mo7 89.77(11) . .
Mo5 O25 Mo7 88.90(11) . .
Mo2 O27 Mo4 126.58(19) . .
P1 O28 Mo2 126.72(18) . .
P1 O28 Mo4 125.2(2) . .
Mo2 O28 Mo4 88.68(11) . .
P1 O28 Mo1 125.95(19) . .
Mo2 O28 Mo1 89.10(11) . .
Mo4 O28 Mo1 89.22(10) . .
Mo6 O31 Mo2 151.8(2) . .
Mo12 O32 Mo5 126.8(2) . .
Mo1 O33 Mo2 125.87(19) . .
Mo11 O34 Mo4 151.8(2) . .
Mo8 O35 Mo11 126.47(18) . .
P1 O36 Mo9 125.23(19) . .
P1 O36 Mo8 125.08(19) . .
Mo9 O36 Mo8 90.00(11) . .
P1 O36 Mo11 126.22(18) . .
Mo9 O36 Mo11 89.34(11) . .
Mo8 O36 Mo11 89.63(11) . .
P1 O37 Mo6 125.99(19) . .
P1 O37 Mo10 125.77(18) . .
Mo6 O37 Mo10 89.13(11) . .
P1 O37 Mo3 125.98(19) . .
Mo6 O37 Mo3 89.61(11) . .
Mo10 O37 Mo3 88.49(11) . .
Mo5 O38 Mo7 126.87(19) . .
Mo9 O39 Mo6 149.28(19) . .
Mo7 O40 Mo12 125.60(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.665(3) .
Mo1 O33 1.895(4) .
Mo1 O9 1.914(3) .
Mo1 O24 1.934(4) .
Mo1 O4 1.957(4) .
Mo1 O28 2.455(3) .
Mo2 O29 1.668(4) .
Mo2 O10 1.865(3) .
Mo2 O27 1.865(4) .
Mo2 O33 1.967(3) .
Mo2 O31 1.974(4) .
Mo2 O28 2.448(3) .
Mo3 O19 1.668(3) .
Mo3 O23 1.877(4) .
Mo3 O5 1.896(4) .
Mo3 O17 1.942(3) .
Mo3 O3 1.956(4) .
Mo3 O37 2.467(3) .
Mo4 O2 1.667(3) .
Mo4 O16 1.885(4) .
Mo4 O34 1.914(3) .
Mo4 O24 1.917(4) .
Mo4 O27 1.967(4) .
Mo4 O28 2.451(3) .
Mo5 O22 1.672(4) .
Mo5 O3 1.872(4) .
Mo5 O38 1.905(3) .
Mo5 O12 1.951(3) .
Mo5 O32 1.960(3) .
Mo5 O25 2.450(3) .
Mo6 O14 1.678(4) .
Mo6 O31 1.845(3) .
Mo6 O7 1.847(3) .
Mo6 O5 1.972(4) .
Mo6 O39 1.976(3) .
Mo6 O37 2.414(3) .
Mo7 O15 1.677(4) .
Mo7 O40 1.870(4) .
Mo7 O4 1.877(4) .
Mo7 O38 1.942(3) .
Mo7 O18 1.956(3) .
Mo7 O25 2.464(3) .
Mo8 O20 1.656(3) .
Mo8 O12 1.873(4) .
Mo8 O35 1.918(3) .
Mo8 O23 1.932(4) .
Mo8 O11 1.993(4) .
Mo8 O36 2.453(3) .
Mo9 O1 1.671(4) .
Mo9 O39 1.870(3) .
Mo9 O11 1.889(3) .
Mo9 O10 1.946(3) .
Mo9 O21 1.952(3) .
Mo9 O36 2.434(3) .
Mo10 O26 1.676(4) .
Mo10 O18 1.848(4) .
Mo10 O17 1.894(3) .
Mo10 O9 1.959(3) .
Mo10 O7 1.995(4) .
Mo10 O37 2.463(3) .
Mo11 O30 1.674(3) .
Mo11 O34 1.892(3) .
Mo11 O21 1.913(4) .
Mo11 O35 1.957(3) .
Mo11 O13 1.963(4) .
Mo11 O36 2.456(3) .
Mo12 O8 1.670(4) .
Mo12 O13 1.834(3) .
Mo12 O32 1.880(3) .
Mo12 O16 1.949(4) .
Mo12 O40 2.015(4) .
Mo12 O25 2.432(3) .
Cu1 N7 1.899(4) .
Cu1 N1 1.913(4) .
Cu2 N5 1.882(4) .
Cu2 N2 1.888(5) 4_565
Cu3 N11 1.901(4) .
Cu3 N13 1.904(4) .
Cu4 N9 1.900(5) 4_566
Cu4 N14 1.904(4) .
Cu4 O11 2.368(3) .
P1 O25 1.525(4) .
P1 O28 1.527(3) .
P1 O37 1.535(4) .
P1 O36 1.537(3) .
N1 C1 1.309(7) .
N1 N2 1.392(5) .
N2 C2 1.285(7) .
N2 Cu2 1.888(5) 4_566
N3 C1 1.359(6) .
N3 C2 1.361(7) .
N4 C1 1.338(6) .
N5 C3 1.317(6) .
N5 N6 1.372(6) .
N6 C4 1.345(7) .
N7 C4 1.357(6) .
N7 C3 1.363(6) .
N8 C4 1.310(7) .
N9 C5 1.311(6) .
N9 N10 1.393(6) .
N9 Cu4 1.900(5) 4_565
N10 C6 1.342(6) .
N11 C6 1.355(6) .
N11 C5 1.361(7) .
N12 C6 1.310(6) .
N13 C8 1.320(7) .
N13 N14 1.408(5) .
N14 C7 1.289(7) .
N15 C7 1.352(7) .
N15 C8 1.358(6) .
N16 C8 1.340(6) .
