#------------------------------------------------------------------------------
#$Date: 2021-03-26 12:12:48 +0200 (Fri, 26 Mar 2021) $
#$Revision: 263366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561299.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_1561299
loop_
_publ_author_name
'Zhou, Wanli'
'Zheng, Yanping'
'Peng, Jun'
_publ_section_title
;
 Cu-containing Keggin-type polyoxometalates-based organic-inorganic
 hybrids with double electro-catalytic behaviors
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              786
_journal_page_last               791
_journal_paper_doi               10.1016/j.jssc.2017.12.016
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'C44 H40 Cu4 Mo12 N20 O42 P'
_chemical_formula_sum            'C44 H40 Cu4 Mo12 N20 O42 P'
_chemical_formula_weight         2957.37
_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   geom
_cell_angle_alpha                109.786(5)
_cell_angle_beta                 107.707(5)
_cell_angle_gamma                102.402(5)
_cell_formula_units_Z            1
_cell_length_a                   10.968(5)
_cell_length_b                   13.855(5)
_cell_length_c                   14.531(5)
_cell_measurement_reflns_used    13182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.282
_cell_measurement_theta_min      3.016
_cell_volume                     1850.8(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13182
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.282
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1415
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0522
_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)+(0.0683P)²+3.3348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6041
_reflns_number_total             8450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc2.CIF
_cod_data_source_block           3
_cod_database_code               1561299
_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, -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
Mo1 Mo 0.34459(6) 0.97227(5) 0.17496(4) 0.02591(15) Uani 1 1 d . . . . .
Mo2 Mo 0.36261(7) 1.19804(5) 0.11017(5) 0.03163(17) Uani 1 1 d . . . . .
Mo3 Mo 0.14004(7) 0.93015(5) -0.08637(5) 0.03356(17) Uani 1 1 d . . . . .
Mo4 Mo 0.72457(7) 1.27080(4) 0.19331(5) 0.03001(16) Uani 1 1 d . . . . .
Mo5 Mo 0.70402(7) 1.04886(5) 0.26408(4) 0.02911(16) Uani 1 1 d . . . . .
Mo6 Mo 0.48661(7) 0.77554(5) 0.06833(5) 0.03293(17) Uani 1 1 d . . . . .
P1 P 0.5000 1.0000 0.0000 0.0250(5) Uani 1 2 d S . P . .
Cu1 Cu 0.95195(13) 1.96480(8) 0.67784(9) 0.0554(3) Uani 1 1 d . . . . .
Cu2 Cu 0.29646(14) 0.93988(9) 0.44343(11) 0.0648(4) Uani 1 1 d . . . . .
O1 O 0.1557(9) 0.7902(6) -0.1472(7) 0.084(2) Uani 1 1 d . U . . .
O1W O 0.5819(14) 0.5172(8) 0.1826(9) 0.145(4) Uani 1 1 d . . . . .
O2 O 0.6352(7) 0.8936(5) 0.1901(6) 0.073(2) Uani 1 1 d . . . . .
O3 O 0.5153(9) 1.1200(7) 0.0383(7) 0.028(2) Uani 0.5 1 d . . P . .
O4 O 0.3339(7) 0.7097(7) -0.0651(5) 0.077(2) Uani 1 1 d . . . . .
O5 O 0.3996(8) 1.2370(7) 0.0048(5) 0.085(3) Uani 1 1 d . . . . .
O6 O 0.1885(8) 0.9177(5) 0.0465(5) 0.072(2) Uani 1 1 d . . . . .
O7 O 0.2056(9) 1.0832(5) -0.0055(5) 0.080(2) Uani 1 1 d . . . . .
O8 O 0.7326(10) 1.1956(6) 0.2815(7) 0.094(3) Uani 1 1 d . . . . .
O9 O 0.3691(7) 0.8381(5) 0.1274(6) 0.081(3) Uani 1 1 d . . . . .
O10 O 0.1687(10) 0.9523(6) -0.2001(7) 0.085(3) Uani 1 1 d . . . . .
O11 O 0.5334(7) 1.0400(5) 0.2713(6) 0.078(2) Uani 1 1 d . . . . .
O12 O 0.5529(7) 1.2719(7) 0.1970(5) 0.077(2) Uani 1 1 d . . . . .
O13 O 0.3559(9) 1.1189(5) 0.1916(5) 0.082(3) Uani 1 1 d . . . . .
O14 O 0.4808(8) 0.6726(6) 0.1035(6) 0.075(2) Uani 1 1 d . . . . .
O15 O 0.8291(7) 1.3979(5) 0.2829(5) 0.063(2) Uani 1 1 d . . . . .
O16 O 0.8002(7) 1.0674(5) 0.3865(5) 0.0575(17) Uani 1 1 d . . . . .
O17 O 0.2989(9) 1.2911(6) 0.1600(5) 0.075(2) Uani 1 1 d . . . . .
O18 O 0.2742(7) 0.9602(5) 0.2598(5) 0.063(2) Uani 1 1 d . . . . .
O19 O -0.0280(6) 0.8983(5) -0.1306(5) 0.0629(18) Uani 1 1 d . . . . .
O20 O 0.6417(10) 1.0704(7) 0.0975(7) 0.027(2) Uani 0.5 1 d . . P . .
O21 O 0.5024(10) 0.9635(7) 0.0884(7) 0.031(2) Uani 0.5 1 d . . P . .
O22 O 0.3874(10) 1.0191(7) 0.0381(7) 0.030(2) Uani 0.5 1 d . . P . .
C1 C 0.8839(12) 1.7584(8) 0.5027(8) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.9264 1.7913 0.4689 0.078 Uiso 1 1 calc R U . . .
C2 C 0.8250(12) 1.6476(8) 0.4672(8) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.8204 1.5918 0.4069 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8048(10) 1.7370(7) 0.6127(7) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.7817 1.7521 0.6712 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6460(11) 1.4398(7) 0.4454(7) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.6568 1.4383 0.3839 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7000(10) 1.5359(7) 0.5371(7) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.6841(10) 1.5393(7) 0.6261(6) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.7219 1.6057 0.6871 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6156(10) 1.4497(6) 0.6285(6) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.6038 1.4530 0.6901 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5642(10) 1.3551(6) 0.5416(6) 0.045(2) Uani 1 1 d . . . . .
C9 C 0.4458(11) 1.1547(7) 0.4799(7) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.4532 1.1295 0.4145 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4611(11) 1.2641(7) 0.6366(7) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.4793 1.3260 0.6976 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3984(12) 1.1609(7) 0.6149(8) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.3664 1.1384 0.6594 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2067(10) 0.7242(6) 0.2803(7) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.2458 0.7497 0.2406 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0984(11) 0.6145(7) 0.3302(8) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.0500 0.5517 0.3320 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1423(11) 0.7171(7) 0.4047(8) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.1289 0.7386 0.4677 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1236(10) 0.5279(7) 0.1591(7) 0.046(2) Uani 1 1 d . . . . .
C16 C 0.0222(11) 0.4278(7) 0.1181(9) 0.067(3) Uani 1 1 d . . . . .
H16 H -0.0382 0.4164 0.1498 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0139(12) 0.3449(7) 0.0281(8) 0.072(3) Uani 1 1 d . . . . .
H17 H -0.0545 0.2764 -0.0030 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1050(9) 0.3629(6) -0.0155(7) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.2001(10) 0.4621(7) 0.0276(8) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.2607 0.4743 -0.0037 0.073 Uiso 1 1 calc R U . . .
C20 C 0.0267(9) 0.1715(6) -0.1509(7) 0.048(2) Uani 1 1 d . . . . .
H20 H -0.0232 0.1401 -0.1202 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1591(11) 0.2944(7) -0.1765(8) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.2155 0.3600 -0.1685 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1192(10) 0.1930(7) -0.2568(8) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.1441 0.1772 -0.3145 0.067 Uiso 1 1 calc R U . . .
N1 N 0.8713(8) 1.8124(6) 0.5927(5) 0.0492(18) Uani 1 1 d . . . . .
N2 N 0.7744(8) 1.6368(5) 0.5399(5) 0.0458(18) Uani 1 1 d . . . . .
N3 N 0.5753(10) 1.3457(7) 0.4468(7) 0.077(3) Uani 1 1 d . . . . .
N4 N 0.4943(8) 1.2629(5) 0.5518(5) 0.0432(17) Uani 1 1 d . . . . .
N5 N 0.3879(8) 1.0917(6) 0.5158(6) 0.0527(19) Uani 1 1 d . . . . .
N6 N 0.2118(8) 0.7867(5) 0.3724(6) 0.0525(19) Uani 1 1 d . . . . .
N7 N 0.1380(8) 0.6187(5) 0.2499(6) 0.0494(19) Uani 1 1 d . . . . .
N8 N 0.2112(10) 0.5458(7) 0.1156(8) 0.079(3) Uani 1 1 d . . . . .
N9 N 0.0982(8) 0.2799(5) -0.1083(6) 0.0454(17) Uani 1 1 d . . . . .
N10 N 0.0348(8) 0.1157(6) -0.2394(6) 0.0487(18) 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
O18 Mo1 O9 100.6(4) . .
O18 Mo1 O6 101.5(3) . .
O9 Mo1 O6 89.4(3) . .
O18 Mo1 O11 100.1(3) . .
O9 Mo1 O11 89.4(3) . .
O6 Mo1 O11 158.3(3) . .
O18 Mo1 O13 101.0(4) . .
O9 Mo1 O13 158.3(4) . .
O6 Mo1 O13 88.3(3) . .
O11 Mo1 O13 84.9(3) . .
O18 Mo1 O21 158.6(4) . .
O9 Mo1 O21 65.1(3) . .
O6 Mo1 O21 94.5(3) . .
O11 Mo1 O21 65.4(3) . .
O13 Mo1 O21 93.6(4) . .
O18 Mo1 O22 159.9(4) . .
O9 Mo1 O22 95.0(3) . .
O6 Mo1 O22 65.9(3) . .
O11 Mo1 O22 92.6(4) . .
O13 Mo1 O22 64.5(3) . .
O21 Mo1 O22 41.4(3) . .
O17 Mo2 O13 101.7(4) . .
O17 Mo2 O7 102.6(4) . .
O13 Mo2 O7 89.2(3) . .
O17 Mo2 O12 101.8(4) . .
O13 Mo2 O12 89.0(3) . .
O7 Mo2 O12 155.4(4) . .
O17 Mo2 O5 101.1(4) . .
O13 Mo2 O5 157.2(4) . .
O7 Mo2 O5 86.2(3) . .
O12 Mo2 O5 86.0(3) . .
O17 Mo2 O22 159.8(4) . .
O13 Mo2 O22 64.7(3) . .
O7 Mo2 O22 64.1(3) . .
O12 Mo2 O22 93.1(4) . .
O5 Mo2 O22 93.4(4) . .
O17 Mo2 O3 158.6(4) . .
O13 Mo2 O3 94.7(4) . .
O7 Mo2 O3 91.3(3) . .
O12 Mo2 O3 64.4(3) . .
O5 Mo2 O3 63.2(4) . .
O22 Mo2 O3 41.6(3) . .
O19 Mo3 O7 102.5(4) . .
O19 Mo3 O10 100.1(4) . .
O7 Mo3 O10 89.0(3) . .
O19 Mo3 O1 102.1(4) . .
O7 Mo3 O1 155.5(4) . .
O10 Mo3 O1 86.5(3) . .
O19 Mo3 O6 103.2(3) . .
O7 Mo3 O6 87.8(3) . .
O10 Mo3 O6 156.6(4) . .
O1 Mo3 O6 86.8(3) . .
O19 Mo3 O20 156.8(3) . 2_675
O7 Mo3 O20 93.4(3) . 2_675
O10 Mo3 O20 63.0(3) . 2_675
O1 Mo3 O20 63.2(3) . 2_675
O6 Mo3 O20 94.1(3) . 2_675
O19 Mo3 O22 159.9(3) . .
O7 Mo3 O22 63.3(3) . .
O10 Mo3 O22 94.0(4) . .
O1 Mo3 O22 93.0(4) . .
O6 Mo3 O22 64.0(3) . .
O20 Mo3 O22 43.2(3) 2_675 .
O15 Mo4 O1 102.1(4) . 2_675
O15 Mo4 O8 101.4(4) . .
O1 Mo4 O8 88.6(3) 2_675 .
O15 Mo4 O12 102.1(3) . .
O1 Mo4 O12 155.7(4) 2_675 .
O8 Mo4 O12 86.6(4) . .
O15 Mo4 O4 101.1(3) . 2_675
O1 Mo4 O4 88.0(3) 2_675 2_675
O8 Mo4 O4 157.4(4) . 2_675
O12 Mo4 O4 87.3(3) . 2_675
O15 Mo4 O20 159.1(4) . .
O1 Mo4 O20 63.5(3) 2_675 .
O8 Mo4 O20 64.8(3) . .
O12 Mo4 O20 93.1(3) . .
O4 Mo4 O20 93.8(3) 2_675 .
O15 Mo4 O3 158.6(4) . .
O1 Mo4 O3 93.1(4) 2_675 .
O8 Mo4 O3 93.8(4) . .
O12 Mo4 O3 63.6(3) . .
O4 Mo4 O3 64.1(3) 2_675 .
O20 Mo4 O3 42.4(3) . .
O16 Mo5 O11 101.8(3) . .
O16 Mo5 O2 100.8(3) . .
O11 Mo5 O2 88.0(3) . .
O16 Mo5 O10 101.4(4) . 2_675
O11 Mo5 O10 156.8(4) . 2_675
O2 Mo5 O10 87.1(3) . 2_675
O16 Mo5 O8 102.2(4) . .
O11 Mo5 O8 88.6(3) . .
O2 Mo5 O8 157.0(4) . .
O10 Mo5 O8 87.1(3) 2_675 .
O16 Mo5 O20 158.9(3) . .
O11 Mo5 O20 94.7(4) . .
O2 Mo5 O20 92.8(3) . .
O10 Mo5 O20 62.9(3) 2_675 .
O8 Mo5 O20 64.8(3) . .
O16 Mo5 O21 157.7(3) . .
O11 Mo5 O21 64.3(3) . .
O2 Mo5 O21 63.0(3) . .
O10 Mo5 O21 93.3(4) 2_675 .
O8 Mo5 O21 95.2(4) . .
O20 Mo5 O21 43.3(3) . .
O14 Mo6 O5 102.8(4) . 2_675
O14 Mo6 O4 102.2(4) . .
O5 Mo6 O4 89.0(3) 2_675 .
O14 Mo6 O2 102.0(4) . .
O5 Mo6 O2 89.4(3) 2_675 .
O4 Mo6 O2 155.5(4) . .
O14 Mo6 O9 101.0(4) . .
O5 Mo6 O9 156.2(4) 2_675 .
O4 Mo6 O9 85.7(3) . .
O2 Mo6 O9 86.0(3) . .
O14 Mo6 O3 161.3(3) . 2_675
O5 Mo6 O3 64.2(4) 2_675 2_675
O4 Mo6 O3 65.7(3) . 2_675
O2 Mo6 O3 91.7(3) . 2_675
O9 Mo6 O3 92.6(3) . 2_675
O14 Mo6 O21 157.5(3) . .
O5 Mo6 O21 94.2(4) 2_675 .
O4 Mo6 O21 92.6(4) . .
O2 Mo6 O21 63.2(3) . .
O9 Mo6 O21 63.0(3) . .
O3 Mo6 O21 41.2(3) 2_675 .
O3 P1 O3 180.0 2_675 .
O3 P1 O21 110.5(5) 2_675 2_675
O3 P1 O21 69.5(5) . 2_675
O3 P1 O21 69.5(5) 2_675 .
O3 P1 O21 110.5(5) . .
O21 P1 O21 180.0 2_675 .
O3 P1 O22 70.1(5) 2_675 2_675
O3 P1 O22 109.9(5) . 2_675
O21 P1 O22 68.3(5) 2_675 2_675
O21 P1 O22 111.7(5) . 2_675
O3 P1 O22 109.9(5) 2_675 .
O3 P1 O22 70.1(5) . .
O21 P1 O22 111.7(5) 2_675 .
O21 P1 O22 68.3(5) . .
O22 P1 O22 180.0 2_675 .
O3 P1 O20 71.2(5) 2_675 2_675
O3 P1 O20 108.8(5) . 2_675
O21 P1 O20 72.2(5) 2_675 2_675
O21 P1 O20 107.8(5) . 2_675
O22 P1 O20 108.1(5) 2_675 2_675
O22 P1 O20 71.9(5) . 2_675
O3 P1 O20 108.8(5) 2_675 .
O3 P1 O20 71.2(5) . .
O21 P1 O20 107.8(5) 2_675 .
O21 P1 O20 72.2(5) . .
O22 P1 O20 71.9(5) 2_675 .
O22 P1 O20 108.1(5) . .
O20 P1 O20 180.0 2_675 .
N10 Cu1 N1 178.6(3) 1_676 .
N5 Cu2 N6 177.6(4) . .
Mo4 O1 Mo3 139.7(5) 2_675 .
Mo5 O2 Mo6 141.3(5) . .
P1 O3 O21 55.5(4) . 2_675
P1 O3 O22 55.4(4) . .
O21 O3 O22 93.2(6) 2_675 .
P1 O3 O20 55.6(4) . .
O21 O3 O20 90.1(6) 2_675 .
O22 O3 O20 90.0(6) . .
P1 O3 Mo6 125.9(5) . 2_675
O21 O3 Mo6 70.3(4) 2_675 2_675
O22 O3 Mo6 133.4(6) . 2_675
O20 O3 Mo6 131.5(5) . 2_675
P1 O3 Mo2 123.9(5) . .
O21 O3 Mo2 134.5(6) 2_675 .
O22 O3 Mo2 68.4(4) . .
O20 O3 Mo2 129.2(5) . .
Mo6 O3 Mo2 92.1(3) 2_675 .
P1 O3 Mo4 122.6(5) . .
O21 O3 Mo4 129.1(5) 2_675 .
O22 O3 Mo4 129.4(5) . .
O20 O3 Mo4 67.0(4) . .
Mo6 O3 Mo4 91.2(3) 2_675 .
Mo2 O3 Mo4 91.5(3) . .
Mo6 O4 Mo4 138.2(4) . 2_675
Mo6 O5 Mo2 139.9(5) 2_675 .
Mo1 O6 Mo3 137.7(4) . .
Mo3 O7 Mo2 140.3(5) . .
Mo4 O8 Mo5 137.2(5) . .
Mo1 O9 Mo6 138.4(5) . .
Mo3 O10 Mo5 140.5(5) . 2_675
Mo5 O11 Mo1 137.6(4) . .
Mo2 O12 Mo4 140.2(4) . .
Mo2 O13 Mo1 137.1(4) . .
P1 O20 O3 53.2(4) . .
P1 O20 Mo5 122.6(4) . .
O3 O20 Mo5 130.9(5) . .
P1 O20 Mo3 123.0(4) . 2_675
O3 O20 Mo3 132.1(5) . 2_675
Mo5 O20 Mo3 93.2(3) . 2_675
P1 O20 Mo4 123.8(5) . .
O3 O20 Mo4 70.7(4) . .
Mo5 O20 Mo4 92.7(3) . .
Mo3 O20 Mo4 93.0(3) 2_675 .
P1 O21 O22 56.1(5) . .
P1 O21 O3 55.0(4) . 2_675
O22 O21 O3 92.6(6) . 2_675
P1 O21 Mo1 125.4(6) . .
O22 O21 Mo1 69.3(4) . .
O3 O21 Mo1 132.9(6) 2_675 .
P1 O21 Mo6 123.4(5) . .
O22 O21 Mo6 134.1(6) . .
O3 O21 Mo6 68.5(4) 2_675 .
Mo1 O21 Mo6 93.0(3) . .
P1 O21 Mo5 121.9(5) . .
O22 O21 Mo5 128.9(5) . .
O3 O21 Mo5 129.9(6) 2_675 .
Mo1 O21 Mo5 91.9(3) . .
Mo6 O21 Mo5 92.1(4) . .
P1 O22 O21 55.6(4) . .
P1 O22 O3 54.4(4) . .
O21 O22 O3 92.1(7) . .
P1 O22 Mo1 124.9(5) . .
O21 O22 Mo1 69.3(4) . .
O3 O22 Mo1 135.0(6) . .
P1 O22 Mo2 124.3(5) . .
O21 O22 Mo2 133.2(5) . .
O3 O22 Mo2 69.9(4) . .
Mo1 O22 Mo2 93.0(3) . .
P1 O22 Mo3 121.9(5) . .
O21 O22 Mo3 130.4(6) . .
O3 O22 Mo3 128.4(6) . .
Mo1 O22 Mo3 92.0(3) . .
Mo2 O22 Mo3 91.6(3) . .
N1 C1 C2 110.2(8) . .
N2 C2 C1 104.9(8) . .
N1 C3 N2 112.1(8) . .
C5 C4 N3 118.1(8) . .
C6 C5 C4 121.5(8) . .
C6 C5 N2 118.1(7) . .
C4 C5 N2 120.5(8) . .
C7 C6 C5 121.1(7) . .
C6 C7 C8 118.8(8) . .
C7 C8 N3 123.2(8) . .
C7 C8 N4 115.1(7) . .
N3 C8 N4 121.8(7) . .
N5 C9 N4 110.7(7) . .
C11 C10 N4 107.4(7) . .
C10 C11 N5 109.6(8) . .
N6 C12 N7 111.4(8) . .
C14 C13 N7 107.2(8) . .
C13 C14 N6 108.5(8) . .
N8 C15 C16 122.4(9) . .
N8 C15 N7 116.3(8) . .
C16 C15 N7 121.2(8) . .
C15 C16 C17 117.2(9) . .
C18 C17 C16 120.3(8) . .
C19 C18 C17 119.5(8) . .
C19 C18 N9 118.9(8) . .
C17 C18 N9 121.6(7) . .
C18 C19 N8 122.0(9) . .
N10 C20 N9 112.8(8) . .
C22 C21 N9 105.8(7) . .
C21 C22 N10 109.5(8) . .
C3 N1 C1 105.8(7) . .
C3 N1 Cu1 128.7(6) . .
C1 N1 Cu1 125.2(6) . .
C3 N2 C2 107.0(7) . .
C3 N2 C5 126.3(7) . .
C2 N2 C5 126.7(7) . .
C4 N3 C8 117.3(8) . .
C9 N4 C10 105.9(7) . .
C9 N4 C8 127.2(7) . .
C10 N4 C8 126.9(7) . .
C9 N5 C11 106.3(7) . .
C9 N5 Cu2 126.9(6) . .
C11 N5 Cu2 126.6(6) . .
C12 N6 C14 106.2(7) . .
C12 N6 Cu2 125.4(6) . .
C14 N6 Cu2 128.5(6) . .
C12 N7 C13 106.7(7) . .
C12 N7 C15 126.3(8) . .
C13 N7 C15 126.6(7) . .
C15 N8 C19 118.6(8) . .
C20 N9 C21 106.5(7) . .
C20 N9 C18 126.7(8) . .
C21 N9 C18 126.8(7) . .
C20 N10 C22 105.3(7) . .
C20 N10 Cu1 126.1(6) . 1_434
C22 N10 Cu1 128.6(6) . 1_434
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O18 1.676(6) .
Mo1 O9 1.861(7) .
Mo1 O6 1.880(6) .
Mo1 O11 1.908(7) .
Mo1 O13 1.935(7) .
Mo1 O21 2.430(9) .
Mo1 O22 2.431(9) .
Mo2 O17 1.655(6) .
Mo2 O13 1.872(7) .
Mo2 O7 1.890(6) .
Mo2 O12 1.898(7) .
Mo2 O5 1.909(7) .
Mo2 O22 2.454(9) .
Mo2 O3 2.478(9) .
Mo3 O19 1.656(6) .
Mo3 O7 1.881(6) .
Mo3 O10 1.882(6) .
Mo3 O1 1.909(7) .
Mo3 O6 1.918(6) .
Mo3 O20 2.449(10) 2_675
Mo3 O22 2.494(10) .
Mo4 O15 1.668(5) .
Mo4 O1 1.875(7) 2_675
Mo4 O8 1.900(7) .
Mo4 O12 1.903(7) .
Mo4 O4 1.909(7) 2_675
Mo4 O20 2.450(8) .
Mo4 O3 2.513(9) .
Mo5 O16 1.666(6) .
Mo5 O11 1.887(7) .
Mo5 O2 1.896(7) .
Mo5 O10 1.898(6) 2_675
Mo5 O8 1.904(7) .
Mo5 O20 2.446(9) .
Mo5 O21 2.491(10) .
Mo6 O14 1.665(7) .
Mo6 O5 1.869(7) 2_675
Mo6 O4 1.889(7) .
Mo6 O2 1.898(6) .
Mo6 O9 1.949(7) .
Mo6 O3 2.451(10) 2_675
Mo6 O21 2.481(10) .
P1 O3 1.516(9) 2_675
P1 O3 1.517(9) .
P1 O21 1.527(9) 2_675
P1 O21 1.527(9) .
P1 O22 1.535(10) 2_675
P1 O22 1.535(10) .
P1 O20 1.565(9) 2_675
P1 O20 1.565(9) .
Cu1 N10 1.860(7) 1_676
Cu1 N1 1.880(7) .
Cu2 N5 1.868(7) .
Cu2 N6 1.876(7) .
O1 Mo4 1.875(7) 2_675
O3 O21 1.735(12) 2_675
O3 O22 1.753(13) .
O3 O20 1.794(14) .
O3 Mo6 2.451(10) 2_675
O4 Mo4 1.909(7) 2_675
O5 Mo6 1.869(7) 2_675
O10 Mo5 1.898(6) 2_675
O20 Mo3 2.449(10) 2_675
O21 O22 1.719(15) .
O21 O3 1.735(12) 2_675
C1 N1 1.335(11) .
C1 C2 1.370(13) .
C2 N2 1.369(10) .
C3 N1 1.309(11) .
C3 N2 1.322(10) .
C4 C5 1.370(11) .
C4 N3 1.377(12) .
C5 C6 1.345(11) .
C5 N2 1.441(10) .
C6 C7 1.323(11) .
C7 C8 1.327(10) .
C8 N3 1.384(11) .
C8 N4 1.421(10) .
C9 N5 1.307(11) .
C9 N4 1.372(10) .
C10 C11 1.326(12) .
C10 N4 1.383(10) .
C11 N5 1.387(11) .
C12 N6 1.302(11) .
C12 N7 1.337(10) .
C13 C14 1.330(12) .
C13 N7 1.377(11) .
C14 N6 1.393(11) .
C15 N8 1.326(12) .
C15 C16 1.375(12) .
C15 N7 1.419(11) .
C16 C17 1.380(13) .
C17 C18 1.358(13) .
C18 C19 1.332(11) .
C18 N9 1.415(10) .
C19 N8 1.355(12) .
C20 N10 1.299(11) .
C20 N9 1.350(10) .
C21 C22 1.357(12) .
C21 N9 1.396(11) .
C22 N10 1.402(11) .
N10 Cu1 1.860(7) 1_434
