#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504683.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_4504683
loop_
_publ_author_name
'Liu, Cai-Ming'
'Zhang, De-Qing'
'Zhu, Dao-Ben'
_publ_section_title
;
 One- and Two-Dimensional Coordination Polymers Constructed from Bicapped
 Keggin Mixed Molybdenum−Vanadium Heteropolyoxoanions and
 Polynuclear Copper(I) Clusters Bridged by Asymmetrical Bipyridine
 (2,4‘-bipy and 2,3‘-bipy) Ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              524
_journal_paper_doi               10.1021/cg0504556
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C60 H48 Cu5 Mo8 N12 O44.5 P V6'
_chemical_formula_weight         3070.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                103.30(3)
_cell_angle_beta                 103.91(3)
_cell_angle_gamma                112.39(3)
_cell_formula_units_Z            1
_cell_length_a                   12.945(3)
_cell_length_b                   13.050(3)
_cell_length_c                   15.374(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2176.1(13)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL-97 (Siemens, 1994)'
_computing_publication_material  'SHELXTL-97 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12869
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_T_max  1.1822
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   'PSI scans'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_meas      Empirical
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0943P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                5036
_reflns_number_total             9042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0504556si20050905_030324.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2176.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H48 Cu5 Mo8 N12 O44.50 P V6'
_cod_database_code               4504683
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
V1 V 0.30314(13) 0.20923(13) -0.73800(10) 0.0280(3) Uani 1 1 d .
V2 V 0.76191(12) 0.46941(13) -0.50094(10) 0.0244(3) Uani 1 1 d .
V3 V 0.45010(10) 0.31877(10) -0.35347(8) 0.0123(3) Uani 1 1 d .
Mo1 Mo 0.26925(7) 0.43421(7) -0.71787(5) 0.0338(2) Uani 1 1 d .
Mo2 Mo 0.21870(7) 0.24765(7) -0.56574(5) 0.0318(2) Uani 1 1 d .
Mo3 Mo 0.49345(7) 0.21554(7) -0.56685(5) 0.0316(2) Uani 1 1 d .
Mo4 Mo 0.54633(7) 0.40421(7) -0.71815(5) 0.0339(2) Uani 1 1 d .
Cu1 Cu 0.21291(12) 0.00646(11) -0.98051(8) 0.0451(3) Uani 1 1 d .
Cu2 Cu 0.06295(13) -0.30642(15) -1.45748(9) 0.0608(4) Uani 1 1 d .
Cu3 Cu -0.0547(3) -0.4417(3) -1.9302(2) 0.0689(9) Uani 0.50 1 d P
P1 P 0.5000 0.5000 -0.5000 0.0261(7) Uani 1 2 d S
C1 C 0.2625(10) -0.2064(10) -1.2827(7) 0.053(3) Uani 1 1 d .
H1A H 0.3063 -0.2000 -1.3228 0.064 Uiso 1 1 calc R
C2 C 0.3216(9) -0.1728(9) -1.1850(7) 0.047(3) Uani 1 1 d .
H2A H 0.4043 -0.1446 -1.1606 0.056 Uiso 1 1 calc R
C3 C 0.2595(9) -0.1807(8) -1.1235(6) 0.038(2) Uani 1 1 d .
C4 C 0.1360(9) -0.2208(9) -1.1645(6) 0.040(2) Uani 1 1 d .
H4A H 0.0910 -0.2233 -1.1254 0.049 Uiso 1 1 calc R
C5 C 0.0815(9) -0.2557(9) -1.2601(7) 0.045(2) Uani 1 1 d .
H5A H -0.0015 -0.2863 -1.2856 0.054 Uiso 1 1 calc R
C6 C 0.3222(8) -0.1508(8) -1.0194(6) 0.037(2) Uani 1 1 d .
C7 C 0.3958(10) -0.1997(9) -0.9950(7) 0.051(3) Uani 1 1 d .
H7A H 0.4094 -0.2462 -1.0421 0.062 Uiso 1 1 calc R
C8 C 0.4502(12) -0.1792(12) -0.8992(8) 0.076(4) Uani 1 1 d .
H8A H 0.4995 -0.2130 -0.8812 0.091 Uiso 1 1 calc R
C9 C 0.4302(11) -0.1074(11) -0.8302(7) 0.060(3) Uani 1 1 d .
H9A H 0.4662 -0.0910 -0.7652 0.072 Uiso 1 1 calc R
C10 C 0.3540(9) -0.0610(9) -0.8624(6) 0.046(3) Uani 1 1 d .
H10A H 0.3390 -0.0138 -0.8169 0.056 Uiso 1 1 calc R
C11 C -0.0438(10) -0.4287(10) -1.6612(8) 0.056(3) Uani 1 1 d .
H11A H -0.0143 -0.4804 -1.6480 0.067 Uiso 1 1 calc R
C12 C -0.1148(10) -0.4558(10) -1.7552(7) 0.054(3) Uani 1 1 d .
H12A H -0.1312 -0.5231 -1.8045 0.065 Uiso 1 1 calc R
C13 C -0.1605(9) -0.3781(10) -1.7728(7) 0.045(3) Uani 1 1 d .
C14 C -0.1330(9) -0.2802(10) -1.6983(7) 0.047(3) Uani 1 1 d .
H14A H -0.1637 -0.2286 -1.7096 0.056 Uiso 1 1 calc R
C15 C -0.0621(9) -0.2565(10) -1.6083(7) 0.047(3) Uani 1 1 d .
H15A H -0.0442 -0.1886 -1.5589 0.056 Uiso 1 1 calc R
C16 C -0.2380(9) -0.4035(9) -1.8738(7) 0.044(2) Uani 1 1 d .
C17 C -0.3145(12) -0.3576(13) -1.8901(9) 0.078(4) Uani 1 1 d .
H17A H -0.3192 -0.3072 -1.8393 0.093 Uiso 1 1 calc R
C18 C -0.3864(14) -0.3863(15) -1.9840(10) 0.098(5) Uani 1 1 d .
H18A H -0.4440 -0.3603 -1.9966 0.118 Uiso 1 1 calc R
C19 C -0.3709(11) -0.4548(12) -2.0594(9) 0.072(4) Uani 1 1 d .
H19A H -0.4147 -0.4720 -2.1231 0.087 Uiso 1 1 calc R
C20 C -0.2877(11) -0.4963(11) -2.0356(8) 0.061(3) Uani 1 1 d .
H20A H -0.2774 -0.5445 -2.0840 0.073 Uiso 1 1 calc R
C21 C 0.0883(10) 0.1460(10) -1.0052(7) 0.051(3) Uani 1 1 d .
H21A H 0.1117 0.1707 -0.9387 0.062 Uiso 1 1 calc R
C22 C 0.0199(9) 0.1876(9) -1.0524(7) 0.045(2) Uani 1 1 d .
H22A H -0.0002 0.2409 -1.0180 0.054 Uiso 1 1 calc R
C23 C -0.0209(8) 0.1504(8) -1.1535(7) 0.039(2) Uani 1 1 d .
C24 C 0.0152(9) 0.0756(8) -1.1974(7) 0.044(2) Uani 1 1 d .
H24A H -0.0072 0.0502 -1.2638 0.053 Uiso 1 1 calc R
C25 C 0.0845(10) 0.0360(9) -1.1460(7) 0.052(3) Uani 1 1 d .
H25A H 0.1051 -0.0174 -1.1796 0.063 Uiso 1 1 calc R
C26 C -0.1038(8) 0.1852(8) -1.2087(6) 0.036(2) Uani 1 1 d .
C27 C -0.1758(10) 0.1184(9) -1.3023(7) 0.055(3) Uani 1 1 d .
H27A H -0.1750 0.0478 -1.3308 0.066 Uiso 1 1 calc R
C28 C -0.2474(10) 0.1509(10) -1.3545(8) 0.060(3) Uani 1 1 d .
H28A H -0.2952 0.1051 -1.4186 0.073 Uiso 1 1 calc R
C29 C -0.2476(11) 0.2549(12) -1.3095(10) 0.068(4) Uani 1 1 d .
H29A H -0.2993 0.2784 -1.3427 0.081 Uiso 1 1 calc R
C30 C -0.1724(11) 0.3245(11) -1.2163(10) 0.071(4) Uani 1 1 d .
H30A H -0.1701 0.3968 -1.1882 0.086 Uiso 1 1 calc R
N1 N 0.1425(8) -0.2481(7) -1.3208(6) 0.046(2) Uani 1 1 d .
N2 N 0.3024(7) -0.0801(7) -0.9532(5) 0.0363(18) Uani 1 1 d .
N3 N -0.0162(7) -0.3309(8) -1.5887(5) 0.046(2) Uani 1 1 d .
N4 N -0.2224(8) -0.4676(9) -1.9439(6) 0.056(2) Uani 1 1 d .
N5 N 0.1243(7) 0.0710(7) -1.0487(5) 0.045(2) Uani 1 1 d .
N6 N -0.1030(8) 0.2895(8) -1.1661(6) 0.059(3) Uani 1 1 d .
O1 O 0.6362(9) 0.5569(9) -0.4468(7) 0.025(2) Uani 0.50 1 d P
O2 O 0.4528(10) 0.5805(9) -0.4463(7) 0.022(2) Uani 0.50 1 d P
O3 O 0.5253(10) 0.5001(10) -0.3983(7) 0.026(3) Uani 0.50 1 d P
O4 O 0.4406(10) 0.3751(9) -0.5004(8) 0.029(3) Uani 0.50 1 d P
O5 O 0.4805(6) 0.0799(6) -0.6098(4) 0.0482(18) Uani 1 1 d .
O6 O 0.3803(6) 0.5736(6) -0.7105(6) 0.072(3) Uani 1 1 d .
O7 O 0.5747(6) 0.5531(6) -0.7110(6) 0.065(2) Uani 1 1 d .
O8 O 0.2148(9) 0.4946(7) -0.6326(5) 0.078(3) Uani 1 1 d .
O9 O 0.6513(7) 0.3106(8) -0.5276(5) 0.079(3) Uani 1 1 d .
O10 O 0.8806(6) 0.4578(6) -0.5008(5) 0.0435(17) Uani 1 1 d .
O11 O 0.4278(7) 0.2373(7) -0.2893(5) 0.064(2) Uani 1 1 d .
O12 O 0.1811(9) 0.3635(7) -0.5262(6) 0.081(3) Uani 1 1 d .
O13 O 0.6880(6) 0.4403(8) -0.6325(6) 0.080(3) Uani 1 1 d .
O14 O 0.4852(6) 0.2303(8) -0.4485(4) 0.062(2) Uani 1 1 d .
O15 O 0.0877(6) 0.1259(6) -0.6044(5) 0.0519(19) Uani 1 1 d .
O16 O 0.4706(6) 0.2509(6) -0.6914(5) 0.0504(19) Uani 1 1 d .
O17 O 0.5547(6) 0.3496(6) -0.8241(4) 0.0446(17) Uani 1 1 d .
O18 O 0.2258(5) 0.0931(5) -0.8365(4) 0.0368(15) Uani 1 1 d .
O19 O 0.3655(5) 0.3543(5) -0.7616(5) 0.0396(16) Uani 1 1 d .
O20 O 0.1590(5) 0.3904(5) -0.8225(4) 0.0423(16) Uani 1 1 d .
O21 O 0.2101(6) 0.2779(6) -0.6918(5) 0.0499(19) Uani 1 1 d .
O22 O 0.2930(6) 0.2532(8) -0.4495(5) 0.065(2) Uani 1 1 d .
O23 O 0.3155(5) 0.1765(6) -0.6202(4) 0.0368(15) Uani 1 1 d .
O24 O -0.026(2) -0.574(2) -1.9606(15) 0.146(12) Uani 0.50 1 d P
O1W O -0.668(3) -0.011(3) -1.422(2) 0.079(11) Uani 0.25 1 d P
O2W O -0.179(3) -0.032(2) -1.651(5) 0.46(5) Uani 0.50 1 d P
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'
V V 0.3005 0.5294 '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 V1 O19 112.6(3) . .
O18 V1 O21 114.3(3) . .
O19 V1 O21 80.9(3) . .
O18 V1 O16 113.0(3) . .
O19 V1 O16 81.0(3) . .
O21 V1 O16 132.7(3) . .
O18 V1 O23 115.3(3) . .
O19 V1 O23 132.0(3) . .
O21 V1 O23 79.9(3) . .
O16 V1 O23 80.7(3) . .
O18 V1 Mo1 120.7(2) . .
O19 V1 Mo1 40.12(18) . .
O21 V1 Mo1 40.8(2) . .
O16 V1 Mo1 110.5(2) . .
O23 V1 Mo1 109.80(19) . .
O18 V1 Mo4 119.4(2) . .
O19 V1 Mo4 40.61(18) . .
O21 V1 Mo4 111.0(2) . .
O16 V1 Mo4 40.5(2) . .
O23 V1 Mo4 110.38(19) . .
Mo1 V1 Mo4 74.82(5) . .
O18 V1 Mo3 121.6(2) . .
O19 V1 Mo3 110.2(2) . .
O21 V1 Mo3 110.0(2) . .
O16 V1 Mo3 40.12(19) . .
O23 V1 Mo3 40.55(17) . .
Mo1 V1 Mo3 117.70(6) . .
Mo4 V1 Mo3 74.50(5) . .
O18 V1 Mo2 123.3(2) . .
O19 V1 Mo2 109.46(19) . .
O21 V1 Mo2 40.04(19) . .
O16 V1 Mo2 109.5(2) . .
O23 V1 Mo2 39.84(17) . .
Mo1 V1 Mo2 74.20(4) . .
Mo4 V1 Mo2 117.32(6) . .
Mo3 V1 Mo2 74.05(4) . .
O10 V2 O9 101.8(4) . .
O10 V2 O13 100.9(4) . .
O9 V2 O13 86.3(3) . .
O10 V2 O8 100.3(4) . 2_664
O9 V2 O8 89.9(4) . 2_664
O13 V2 O8 158.8(4) . 2_664
O10 V2 O12 100.7(4) . 2_664
O9 V2 O12 157.5(4) . 2_664
O13 V2 O12 89.6(4) . 2_664
O8 V2 O12 86.0(3) 2_664 2_664
O10 V2 O2 158.6(3) . 2_664
O9 V2 O2 63.1(4) . 2_664
O13 V2 O2 64.8(3) . 2_664
O8 V2 O2 95.0(4) 2_664 2_664
O12 V2 O2 95.2(4) 2_664 2_664
O11 V3 O14 101.2(4) . .
O11 V3 O7 102.1(4) . 2_664
O14 V3 O7 156.7(4) . 2_664
O11 V3 O22 102.4(4) . .
O14 V3 O22 86.2(3) . .
O7 V3 O22 88.7(3) 2_664 .
O11 V3 O6 102.0(4) . 2_664
O14 V3 O6 89.1(3) . 2_664
O7 V3 O6 86.2(3) 2_664 2_664
O22 V3 O6 155.6(4) . 2_664
O20 Mo1 O8 102.3(4) . .
O20 Mo1 O6 103.2(4) . .
O8 Mo1 O6 96.7(4) . .
O20 Mo1 O19 100.4(3) . .
O8 Mo1 O19 154.4(3) . .
O6 Mo1 O19 89.5(3) . .
O20 Mo1 O21 98.8(3) . .
O8 Mo1 O21 90.1(3) . .
O6 Mo1 O21 155.0(3) . .
O19 Mo1 O21 74.7(2) . .
O20 Mo1 O1 157.2(3) . 2_664
O8 Mo1 O1 66.8(4) . 2_664
O6 Mo1 O1 98.0(4) . 2_664
O19 Mo1 O1 87.8(3) . 2_664
O21 Mo1 O1 62.7(3) . 2_664
O20 Mo1 O3 159.2(3) . 2_664
O8 Mo1 O3 96.9(4) . 2_664
O6 Mo1 O3 66.2(4) . 2_664
O19 Mo1 O3 63.0(3) . 2_664
O21 Mo1 O3 89.1(3) . 2_664
O1 Mo1 O3 41.5(3) 2_664 2_664
O20 Mo1 V1 101.3(2) . .
O8 Mo1 V1 125.2(2) . .
O6 Mo1 V1 124.5(2) . .
O19 Mo1 V1 37.16(17) . .
O21 Mo1 V1 37.60(17) . .
O1 Mo1 V1 72.6(2) 2_664 .
O3 Mo1 V1 73.4(3) 2_664 .
O15 Mo2 O12 102.6(4) . .
O15 Mo2 O22 102.6(4) . .
O12 Mo2 O22 96.8(4) . .
O15 Mo2 O23 99.9(3) . .
O12 Mo2 O23 154.3(3) . .
O22 Mo2 O23 90.1(3) . .
O15 Mo2 O21 99.4(3) . .
O12 Mo2 O21 89.7(3) . .
O22 Mo2 O21 155.0(3) . .
O23 Mo2 O21 74.6(2) . .
O15 Mo2 O1 158.3(4) . 2_664
O12 Mo2 O1 66.0(4) . 2_664
O22 Mo2 O1 97.3(4) . 2_664
O23 Mo2 O1 88.6(3) . 2_664
O21 Mo2 O1 63.4(3) . 2_664
O15 Mo2 O4 158.9(4) . .
O12 Mo2 O4 96.5(4) . .
O22 Mo2 O4 65.9(4) . .
O23 Mo2 O4 63.8(3) . .
O21 Mo2 O4 89.5(3) . .
O1 Mo2 O4 41.3(3) 2_664 .
O15 Mo2 V1 102.3(2) . .
O12 Mo2 V1 124.0(2) . .
O22 Mo2 V1 124.9(2) . .
O23 Mo2 V1 37.48(16) . .
O21 Mo2 V1 37.12(17) . .
O1 Mo2 V1 72.6(2) 2_664 .
O4 Mo2 V1 73.6(3) . .
O5 Mo3 O9 103.5(4) . .
O5 Mo3 O14 104.4(4) . .
O9 Mo3 O14 97.1(3) . .
O5 Mo3 O16 98.6(3) . .
O9 Mo3 O16 89.1(3) . .
O14 Mo3 O16 154.0(3) . .
O5 Mo3 O23 99.5(3) . .
O9 Mo3 O23 153.6(3) . .
O14 Mo3 O23 89.4(3) . .
O16 Mo3 O23 74.8(2) . .
O5 Mo3 O2 156.8(3) . 2_664
O9 Mo3 O2 65.2(4) . 2_664
O14 Mo3 O2 97.3(4) . 2_664
O16 Mo3 O2 62.5(3) . 2_664
O23 Mo3 O2 88.6(3) . 2_664
O5 Mo3 O4 159.2(4) . .
O9 Mo3 O4 96.1(4) . .
O14 Mo3 O4 65.7(4) . .
O16 Mo3 O4 88.6(3) . .
O23 Mo3 O4 63.4(3) . .
O2 Mo3 O4 41.5(3) 2_664 .
O5 Mo3 V1 100.6(2) . .
O9 Mo3 V1 123.7(2) . .
O14 Mo3 V1 124.6(2) . .
O16 Mo3 V1 37.10(18) . .
O23 Mo3 V1 37.70(16) . .
O2 Mo3 V1 72.8(3) 2_664 .
O4 Mo3 V1 73.5(2) . .
O17 Mo4 O13 104.0(4) . .
O17 Mo4 O7 101.9(4) . .
O13 Mo4 O7 98.1(4) . .
O17 Mo4 O16 100.3(3) . .
O13 Mo4 O16 89.0(3) . .
O7 Mo4 O16 154.3(3) . .
O17 Mo4 O19 99.5(3) . .
O13 Mo4 O19 153.4(3) . .
O7 Mo4 O19 89.1(3) . .
O16 Mo4 O19 74.5(2) . .
O17 Mo4 O2 157.6(3) . 2_664
O13 Mo4 O2 65.5(4) . 2_664
O7 Mo4 O2 99.3(4) . 2_664
O16 Mo4 O2 61.3(3) . 2_664
O19 Mo4 O2 88.1(3) . 2_664
O17 Mo4 O3 157.5(3) . 2_664
O13 Mo4 O3 96.8(4) . 2_664
O7 Mo4 O3 66.2(4) . 2_664
O16 Mo4 O3 88.6(3) . 2_664
O19 Mo4 O3 62.7(3) . 2_664
O2 Mo4 O3 42.7(3) 2_664 2_664
O17 Mo4 V1 101.3(2) . .
O13 Mo4 V1 124.0(2) . .
O7 Mo4 V1 124.2(2) . .
O16 Mo4 V1 37.36(18) . .
O19 Mo4 V1 37.21(17) . .
O2 Mo4 V1 72.3(3) 2_664 .
O3 Mo4 V1 73.4(3) 2_664 .
N5 Cu1 N2 161.2(3) . .
N5 Cu1 O18 98.6(3) . .
N2 Cu1 O18 100.2(3) . .
N3 Cu2 N1 167.2(4) . .
N3 Cu2 O10 93.5(3) . 2_653
N1 Cu2 O10 98.6(3) . 2_653
O24 Cu3 N4 119.1(9) . .
O24 Cu3 N6 110.8(7) . 2_552
N4 Cu3 N6 125.0(4) . 2_552
O24 Cu3 O24 74.7(13) . 2_541
N4 Cu3 O24 126.5(6) . 2_541
N6 Cu3 O24 86.8(6) 2_552 2_541
O4 P1 O4 180.000(1) . 2_664
O4 P1 O3 110.8(6) . 2_664
O4 P1 O3 69.2(6) 2_664 2_664
O4 P1 O3 69.2(6) . .
O4 P1 O3 110.8(6) 2_664 .
O3 P1 O3 180.000(1) 2_664 .
O4 P1 O1 110.1(6) . .
O4 P1 O1 69.9(6) 2_664 .
O3 P1 O1 109.3(6) 2_664 .
O3 P1 O1 70.7(6) . .
O4 P1 O1 69.9(6) . 2_664
O4 P1 O1 110.1(6) 2_664 2_664
O3 P1 O1 70.7(6) 2_664 2_664
O3 P1 O1 109.3(6) . 2_664
O1 P1 O1 180.000(2) . 2_664
O4 P1 O2 69.0(6) . 2_664
O4 P1 O2 111.0(6) 2_664 2_664
O3 P1 O2 71.8(5) 2_664 2_664
O3 P1 O2 108.2(5) . 2_664
O1 P1 O2 72.6(5) . 2_664
O1 P1 O2 107.4(6) 2_664 2_664
O4 P1 O2 111.0(6) . .
O4 P1 O2 69.0(6) 2_664 .
O3 P1 O2 108.2(5) 2_664 .
O3 P1 O2 71.8(5) . .
O1 P1 O2 107.4(6) . .
O1 P1 O2 72.6(5) 2_664 .
O2 P1 O2 180.000(2) 2_664 .
N1 C1 C2 121.3(10) . .
C3 C2 C1 120.9(10) . .
C2 C3 C4 116.6(9) . .
C2 C3 C6 120.7(9) . .
C4 C3 C6 122.7(8) . .
C5 C4 C3 120.7(9) . .
C4 C5 N1 122.7(10) . .
N2 C6 C7 122.5(8) . .
N2 C6 C3 119.8(8) . .
C7 C6 C3 117.7(8) . .
C6 C7 C8 119.2(9) . .
C9 C8 C7 119.1(10) . .
C8 C9 C10 117.4(9) . .
N2 C10 C9 123.8(9) . .
N3 C11 C12 122.8(10) . .
C13 C12 C11 117.5(10) . .
C14 C13 C12 119.0(9) . .
C14 C13 C16 121.4(9) . .
C12 C13 C16 119.6(10) . .
C13 C14 C15 121.3(9) . .
C14 C15 N3 121.1(9) . .
N4 C16 C17 122.1(10) . .
N4 C16 C13 116.6(9) . .
C17 C16 C13 121.2(10) . .
C16 C17 C18 119.1(13) . .
C17 C18 C19 119.2(13) . .
C20 C19 C18 117.5(11) . .
N4 C20 C19 120.7(11) . .
N5 C21 C22 124.1(9) . .
C21 C22 C23 120.3(9) . .
C24 C23 C22 115.8(9) . .
C24 C23 C26 121.8(9) . .
C22 C23 C26 122.3(9) . .
C23 C24 C25 121.5(9) . .
N5 C25 C24 123.3(9) . .
N6 C26 C27 119.6(9) . .
N6 C26 C23 118.9(8) . .
C27 C26 C23 121.4(9) . .
C28 C27 C26 122.3(11) . .
C27 C28 C29 117.2(11) . .
C28 C29 C30 120.7(11) . .
N6 C30 C29 120.6(11) . .
C1 N1 C5 117.8(9) . .
C1 N1 Cu2 119.7(7) . .
C5 N1 Cu2 122.3(7) . .
C10 N2 C6 118.1(8) . .
C10 N2 Cu1 116.6(6) . .
C6 N2 Cu1 125.2(6) . .
C11 N3 C15 118.3(8) . .
C11 N3 Cu2 121.8(7) . .
C15 N3 Cu2 119.1(7) . .
C16 N4 C20 121.2(10) . .
C16 N4 Cu3 118.7(7) . .
C20 N4 Cu3 110.3(8) . .
C21 N5 C25 115.0(8) . .
C21 N5 Cu1 122.9(6) . .
C25 N5 Cu1 121.8(7) . .
C30 N6 C26 119.5(9) . .
C30 N6 Cu3 107.8(8) . 2_552
C26 N6 Cu3 122.5(7) . 2_552
P1 O1 O4 54.4(5) . 2_664
P1 O1 O3 54.1(5) . .
O4 O1 O3 90.4(7) 2_664 .
P1 O1 Mo2 124.9(6) . 2_664
O4 O1 Mo2 70.7(5) 2_664 2_664
O3 O1 Mo2 137.4(7) . 2_664
P1 O1 Mo1 123.7(6) . 2_664
O4 O1 Mo1 137.2(7) 2_664 2_664
O3 O1 Mo1 69.8(5) . 2_664
Mo2 O1 Mo1 98.3(3) 2_664 2_664
P1 O2 O4 53.7(5) . 2_664
P1 O2 Mo3 125.4(6) . 2_664
O4 O2 Mo3 71.7(5) 2_664 2_664
P1 O2 V2 121.9(5) . 2_664
O4 O2 V2 131.9(6) 2_664 2_664
Mo3 O2 V2 90.4(3) 2_664 2_664
P1 O2 Mo4 121.5(5) . 2_664
O4 O2 Mo4 137.0(6) 2_664 2_664
Mo3 O2 Mo4 99.5(3) 2_664 2_664
V2 O2 Mo4 89.0(3) 2_664 2_664
P1 O3 O4 55.3(5) . .
P1 O3 O1 55.1(5) . .
O4 O3 O1 91.5(7) . .
P1 O3 Mo4 123.5(6) . 2_664
O4 O3 Mo4 127.8(7) . 2_664
O1 O3 Mo4 133.3(7) . 2_664
P1 O3 Mo1 123.7(6) . 2_664
O4 O3 Mo1 128.0(7) . 2_664
O1 O3 Mo1 68.8(5) . 2_664
Mo4 O3 Mo1 97.1(3) 2_664 2_664
P1 O4 O3 55.5(5) . .
P1 O4 O1 55.7(5) . 2_664
O3 O4 O1 91.8(7) . 2_664
P1 O4 O2 57.3(5) . 2_664
O3 O4 O2 92.5(7) . 2_664
O1 O4 O2 91.7(7) 2_664 2_664
P1 O4 Mo2 123.5(6) . .
O3 O4 Mo2 127.8(7) . .
O1 O4 Mo2 68.0(5) 2_664 .
O2 O4 Mo2 133.5(6) 2_664 .
P1 O4 Mo3 123.9(6) . .
O3 O4 Mo3 128.1(7) . .
O1 O4 Mo3 133.4(7) 2_664 .
O2 O4 Mo3 66.7(5) 2_664 .
Mo2 O4 Mo3 96.7(4) . .
Mo1 O6 V3 140.7(5) . 2_664
Mo4 O7 V3 140.7(5) . 2_664
Mo1 O8 V2 139.6(5) . 2_664
Mo3 O9 V2 141.2(6) . .
V2 O10 Cu2 138.5(4) . 2_653
Mo2 O12 V2 141.2(5) . 2_664
Mo4 O13 V2 140.8(5) . .
Mo3 O14 V3 141.2(5) . .
V1 O16 Mo4 102.2(3) . .
V1 O16 Mo3 102.8(3) . .
Mo4 O16 Mo3 132.1(4) . .
V1 O18 Cu1 146.3(4) . .
V1 O19 Mo1 102.7(3) . .
V1 O19 Mo4 102.2(3) . .
Mo1 O19 Mo4 132.7(3) . .
V1 O21 Mo2 102.8(3) . .
V1 O21 Mo1 101.6(3) . .
Mo2 O21 Mo1 130.8(4) . .
Mo2 O22 V3 141.7(5) . .
V1 O23 Mo2 102.7(3) . .
V1 O23 Mo3 101.7(3) . .
Mo2 O23 Mo3 131.5(3) . .
Cu3 O24 Cu3 105.3(13) . 2_541
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O18 1.628(6) .
V1 O19 1.912(6) .
V1 O21 1.924(6) .
V1 O16 1.919(6) .
V1 O23 1.938(6) .
V1 Mo1 3.0881(18) .
V1 Mo4 3.091(2) .
V1 Mo3 3.1030(19) .
V1 Mo2 3.1077(17) .
V2 O10 1.600(6) .
V2 O9 1.892(8) .
V2 O13 1.895(7) .
V2 O8 1.918(7) 2_664
V2 O12 1.918(8) 2_664
V2 O2 2.470(11) 2_664
V3 O11 1.604(7) .
V3 O14 1.901(7) .
V3 O7 1.918(7) 2_664
V3 O22 1.923(7) .
V3 O6 1.933(7) 2_664
Mo1 O20 1.675(6) .
Mo1 O8 1.796(7) .
Mo1 O6 1.795(7) .
Mo1 O19 2.040(6) .
Mo1 O21 2.060(7) .
Mo1 O1 2.488(10) 2_664
Mo1 O3 2.504(11) 2_664
Mo2 O15 1.668(6) .
Mo2 O12 1.782(7) .
Mo2 O22 1.785(7) .
Mo2 O23 2.041(6) .
Mo2 O21 2.050(6) .
Mo2 O1 2.454(11) 2_664
Mo2 O4 2.497(11) .
Mo3 O5 1.668(6) .
Mo3 O9 1.792(7) .
Mo3 O14 1.819(7) .
Mo3 O16 2.050(6) .
Mo3 O23 2.061(6) .
Mo3 O2 2.426(10) 2_664
Mo3 O4 2.508(11) .
Mo4 O17 1.668(6) .
Mo4 O13 1.793(7) .
Mo4 O7 1.805(7) .
Mo4 O16 2.052(7) .
Mo4 O19 2.058(6) .
Mo4 O2 2.487(10) 2_664
Mo4 O3 2.506(10) 2_664
Cu1 N5 1.921(8) .
Cu1 N2 1.942(7) .
Cu1 O18 2.176(6) .
Cu2 N3 1.918(8) .
Cu2 N1 1.919(8) .
Cu2 O10 2.364(6) 2_653
Cu3 O24 1.885(18) .
Cu3 N4 2.015(10) .
Cu3 N6 2.099(10) 2_552
Cu3 O24 2.19(3) 2_541
P1 O4 1.512(11) .
P1 O4 1.512(11) 2_664
P1 O3 1.517(10) 2_664
P1 O3 1.517(10) .
P1 O1 1.536(10) .
P1 O1 1.536(10) 2_664
P1 O2 1.578(10) 2_664
P1 O2 1.578(10) .
C1 N1 1.350(13) .
C1 C2 1.387(13) .
C2 C3 1.378(13) .
C3 C4 1.398(13) .
C3 C6 1.490(12) .
C4 C5 1.347(12) .
C5 N1 1.357(12) .
C6 N2 1.352(11) .
C6 C7 1.362(13) .
C7 C8 1.383(14) .
C8 C9 1.388(15) .
C9 C10 1.393(14) .
C10 N2 1.312(11) .
C11 N3 1.344(13) .
C11 C12 1.391(13) .
C12 C13 1.400(14) .
C13 C14 1.362(14) .
C13 C16 1.512(12) .
C14 C15 1.353(13) .
C15 N3 1.369(13) .
C16 N4 1.311(13) .
C16 C17 1.343(15) .
C17 C18 1.389(16) .
C18 C19 1.397(18) .
C19 C20 1.390(16) .
C20 N4 1.337(13) .
C21 N5 1.349(12) .
C21 C22 1.359(14) .
C22 C23 1.412(12) .
C23 C24 1.351(13) .
C23 C26 1.478(13) .
C24 C25 1.376(13) .
C25 N5 1.359(11) .
C26 N6 1.364(12) .
C26 C27 1.364(13) .
C27 C28 1.334(14) .
C28 C29 1.376(16) .
C29 C30 1.372(16) .
C30 N6 1.323(14) .
N6 Cu3 2.099(9) 2_552
O1 O4 1.747(15) 2_664
O1 O3 1.767(15) .
O1 Mo2 2.454(10) 2_664
O1 Mo1 2.488(10) 2_664
O2 O4 1.750(15) 2_664
O2 Mo3 2.426(10) 2_664
O2 V2 2.470(11) 2_664
O2 Mo4 2.487(10) 2_664
O3 O4 1.720(15) .
O3 Mo4 2.506(10) 2_664
O3 Mo1 2.504(11) 2_664
O4 O1 1.747(15) 2_664
O4 O2 1.750(15) 2_664
O6 V3 1.933(7) 2_664
O7 V3 1.918(7) 2_664
O8 V2 1.918(7) 2_664
O10 Cu2 2.364(6) 2_653
O12 V2 1.918(8) 2_664
O24 Cu3 2.19(3) 2_541
