#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:53:18 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177818 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/76/7037674.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_7037674
loop_
_publ_author_name
'Hu, Yang-Yang'
'Zhang, Ting-Ting'
'Zhang, Xiao'
'Zhao, De-Chuan'
'Cui, Xiao-Bing'
'Huo, Qi-Sheng'
'Xu, Ji-Qing'
_publ_section_title
;
 New organic-inorganic hybrid compounds constructed from polyoxometalates
 and transition metal mixed-organic-ligand complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2562
_journal_page_last               2573
_journal_paper_doi               10.1039/c5dt04413h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C54 H49 As2 Cu3 N9 O73 W18'
_chemical_formula_weight         5641.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-07 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.729(3)
_cell_length_b                   18.897(4)
_cell_length_c                   17.003(3)
_cell_measurement_reflns_used    34562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     5219.5(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47689
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.023
_exptl_absorpt_coefficient_mu    21.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1854
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    3.590
_exptl_crystal_description       block
_exptl_crystal_F_000             5010
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.081
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         12254
_refine_ls_number_restraints     935
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+18.7487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8788
_reflns_number_total             12254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04413h2.cif
_cod_data_source_block           shelx_5
_cod_depositor_comments
'Adding full bibliography for 7037670--7037674.cif.'
_cod_database_code               7037674
_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.
;
_shelx_estimated_absorpt_t_min   0.133
_shelx_estimated_absorpt_t_max   0.186
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
W2 W 0.16441(3) -3.06289(2) 2.85405(3) 0.02649(11) Uani 1 1 d . . . . .
W4 W 0.37556(3) -3.06236(2) 2.81404(3) 0.02763(12) Uani 1 1 d . . . . .
W10 W 0.23672(3) -3.15178(2) 3.02789(3) 0.02550(11) Uani 1 1 d . . . . .
W9 W 0.08448(3) -3.16021(2) 2.66218(3) 0.02850(12) Uani 1 1 d . . . . .
W8 W 0.29550(3) -3.16047(2) 2.62230(3) 0.02992(12) Uani 1 1 d . . . . .
W7 W 0.44788(3) -3.15209(2) 2.98765(3) 0.02622(11) Uani 1 1 d . . . . .
W6 W 0.52003(3) -3.16075(3) 2.71800(3) 0.03348(13) Uani 1 1 d . . . . .
W5 W 0.03894(4) -3.2500 2.99457(4) 0.03074(16) Uani 1 2 d S T P . .
As2 As 0.15949(8) -3.2500 2.84815(9) 0.0191(3) Uani 1 2 d S T P . .
W3 W -0.03410(3) -3.16057(2) 2.82109(3) 0.03049(12) Uani 1 1 d . . . . .
As1 As 0.37534(8) -3.2500 2.80719(9) 0.0202(3) Uani 1 2 d S T P . .
W1 W 0.59298(4) -3.2500 2.89170(4) 0.03059(16) Uani 1 2 d S T P . .
O36 O -0.0314(4) -3.1789(4) 2.9327(5) 0.0312(16) Uani 1 1 d . U . . .
O35 O 0.2552(4) -3.1208(4) 3.1247(5) 0.0330(18) Uani 1 1 d . U . . .
O34 O 0.3085(6) -3.2500 2.7168(6) 0.024(2) Uani 1 2 d S TU P . .
O33 O -0.1161(4) -3.1040(4) 2.7962(5) 0.041(2) Uani 1 1 d . U . . .
O32 O 0.4134(5) -3.1676(4) 2.6467(5) 0.0343(17) Uani 1 1 d . U . . .
O31 O 0.4374(4) -3.0671(4) 2.9248(5) 0.0312(17) Uani 1 1 d . U . . .
O30 O 0.0018(4) -3.1679(4) 2.7229(5) 0.0325(17) Uani 1 1 d . U . . .
O28 O 0.4716(6) -3.2500 2.7895(6) 0.029(2) Uani 1 2 d S TU P . .
O29 O 0.6050(4) -3.1793(4) 2.8137(5) 0.0346(17) Uani 1 1 d . U . . .
O27 O 0.6894(6) -3.2500 2.9540(7) 0.039(3) Uani 1 2 d S TU P . .
O26 O 0.1480(6) -3.2500 2.7481(6) 0.026(2) Uani 1 2 d S TU P . .
O25 O 0.0496(6) -3.2500 2.6118(6) 0.030(2) Uani 1 2 d S TU P . .
O24 O 0.1843(4) -3.1658(4) 2.6248(4) 0.0300(16) Uani 1 1 d . U . . .
O23 O 0.1397(4) -2.9758(4) 2.8408(5) 0.038(2) Uani 1 1 d . U . . .
O22 O 0.4345(6) -3.2500 3.0085(6) 0.028(2) Uani 1 2 d S TU P . .
O21 O 0.3134(4) -3.0994(4) 2.7131(4) 0.0286(15) Uani 1 1 d . U . . .
O20 O 0.3682(4) -3.1771(4) 2.8605(4) 0.0251(15) Uani 1 1 d . U . . .
O19 O 0.1239(4) -3.1824(4) 3.0178(4) 0.0268(15) Uani 1 1 d . U . . .
O18 O 0.0630(5) -3.2500 2.8673(6) 0.025(2) Uani 1 2 d S TU P . .
O17 O 0.1975(4) -3.0665(4) 2.9693(5) 0.0299(16) Uani 1 1 d . U . . .
O16 O -0.0877(6) -3.2500 2.7951(7) 0.036(3) Uani 1 2 d S TU P . .
O15 O 0.2892(6) -3.2500 2.5671(6) 0.032(2) Uani 1 2 d S TU P . .
O14 O 0.5360(4) -3.1821(4) 2.9403(5) 0.0296(16) Uani 1 1 d . U . . .
O13 O 0.1398(4) -3.0991(4) 2.7468(4) 0.0280(15) Uani 1 1 d . U . . .
O12 O 0.2627(6) -3.2500 3.0424(6) 0.029(2) Uani 1 2 d S TU P . .
O11 O 0.4703(4) -3.1000(4) 2.7806(4) 0.0291(16) Uani 1 1 d . U . . .
O10 O 0.2770(4) -3.0524(4) 2.8480(4) 0.0280(16) Uani 1 1 d . U . . .
O9 O 0.2067(4) -3.1764(4) 2.8903(4) 0.0226(14) Uani 1 1 d . U . . .
O8 O 0.0563(4) -3.0988(4) 2.8567(4) 0.0284(16) Uani 1 1 d . U . . .
O7 O 0.3434(4) -3.1358(4) 3.0097(4) 0.0279(16) Uani 1 1 d . U . . .
Cu1 Cu -0.08586(11) -3.2500 3.15450(11) 0.0310(5) Uani 1 2 d S T P . .
Cu2 Cu 0.3441(2) -3.0578(2) 2.4369(2) 0.0611(10) Uani 0.5 1 d . . P . .
Cu4 Cu -0.25163(13) -3.2500 3.20774(13) 0.0400(5) Uani 1 2 d S T P . .
O52 O -0.2646(5) -3.3252(5) 3.1274(5) 0.042(2) Uani 1 1 d . U . . .
O6 O 0.5074(5) -3.1236(4) 3.0774(5) 0.041(2) Uani 1 1 d . U . . .
O5 O 0.0333(5) -3.1041(4) 2.5896(5) 0.041(2) Uani 1 1 d . U . . .
O4 O 0.3900(5) -2.9757(4) 2.7929(5) 0.0376(19) Uani 1 1 d . U . . .
O3 O 0.0056(6) -3.2500 3.0829(7) 0.040(3) Uani 1 2 d S TU P B .
O2 O 0.2860(5) -3.1036(4) 2.5426(5) 0.043(2) Uani 1 1 d . U . . .
O1 O 0.5704(5) -3.1038(4) 2.6673(5) 0.047(2) Uani 1 1 d . U . . .
O51 O 0.5470(6) -3.2500 2.6754(7) 0.038(2) Uani 1 2 d S TU P . .
O50 O -0.1487(5) -3.3216(5) 3.0854(6) 0.052(2) Uani 1 1 d . U . . .
C13 C -0.2198(7) -3.3421(6) 3.0831(8) 0.032(3) Uani 1 1 d . . . . .
N3 N -0.2190(7) -3.3211(6) 3.2988(6) 0.049(3) Uani 1 1 d . . . . .
C7 C -0.2184(7) -3.4051(6) 2.9513(8) 0.042(3) Uani 1 1 d . . . . .
H7A H -0.1679 -3.3843 2.9518 0.050 Uiso 1 1 calc R U . . .
C8 C -0.2536(8) -3.4480(7) 2.8897(10) 0.053(4) Uani 1 1 d . . . . .
H8A H -0.2270 -3.4571 2.8486 0.064 Uiso 1 1 calc R U . . .
N1 N -0.3257(7) -3.4770(6) 2.8872(7) 0.044(3) Uani 1 1 d . . . . .
C10 C -0.3632(7) -3.4680(6) 2.9465(9) 0.046(3) Uani 1 1 d . . . . .
H10A H -0.4131 -3.4908 2.9439 0.055 Uiso 1 1 calc R U . . .
C11 C -0.3304(6) -3.4258(6) 3.0119(8) 0.034(3) Uani 1 1 d . . . . .
H11A H -0.3572 -3.4202 3.0536 0.041 Uiso 1 1 calc R U . . .
C12 C -0.2560(7) -3.3914(6) 3.0144(7) 0.030(3) Uani 1 1 d . . . . .
C40 C 0.285(2) -2.832(2) 2.367(2) 0.062(9) Uani 0.5 1 d . U P A -1
H40A H 0.2710 -2.8726 2.3348 0.074 Uiso 0.5 1 calc R U P A -1
N15 N 0.2868(12) -2.6962(12) 2.3787(14) 0.032(5) Uani 0.5 1 d . U P A -1
C42 C 0.325(3) -2.707(3) 2.449(3) 0.101(14) Uani 0.5 1 d . U P A -1
H42A H 0.3430 -2.6680 2.4814 0.121 Uiso 0.5 1 calc R U P A -1
C43 C 0.3452(18) -2.7785(14) 2.488(2) 0.054(8) Uani 0.5 1 d . U P A -1
H43A H 0.3742 -2.7831 2.5414 0.065 Uiso 0.5 1 calc R U P A -1
C39 C 0.321(2) -2.8326(17) 2.443(2) 0.065(9) Uani 0.5 1 d D U P A -1
C5 C -0.1894(7) -3.2856(7) 3.3720(8) 0.042(3) Uani 1 1 d . . . . .
O1W O -0.3913(9) -3.2500 3.1917(12) 0.113(7) Uani 1 2 d S TU P . .
C6 C -0.1310(8) -3.2860(8) 3.5171(8) 0.064(5) Uani 1 1 d . . . . .
H6A H -0.1109 -3.3104 3.5652 0.076 Uiso 1 1 calc R U . . .
C4 C -0.1622(9) -3.3249(9) 3.4421(9) 0.059(4) Uani 1 1 d . . . . .
C1 C -0.2203(16) -3.3878(10) 3.2941(12) 0.118(9) Uani 1 1 d . U . . .
H1A H -0.2341 -3.4095 3.2436 0.142 Uiso 1 1 calc R U . . .
C3 C -0.1600(15) -3.3983(13) 3.4373(12) 0.129(10) Uani 1 1 d . U . . .
H3A H -0.1322 -3.4255 3.4808 0.155 Uiso 1 1 calc R U . . .
C2 C -0.2010(14) -3.4293(13) 3.3644(15) 0.116(7) Uani 1 1 d . U . . .
H2A H -0.2154 -3.4769 3.3625 0.139 Uiso 1 1 calc R U . . .
C14 C -0.0489(10) -3.1341(8) 3.2790(10) 0.068(10) Uani 0.5 1 d G . P B -1
H14A H -0.0827 -3.1043 3.2418 0.082 Uiso 0.5 1 calc R U P B -1
C15 C -0.0082(12) -3.1083(7) 3.3545(11) 0.069(10) Uani 0.5 1 d G . P B -1
H15A H -0.0148 -3.0613 3.3679 0.083 Uiso 0.5 1 calc R U P B -1
C16 C 0.0423(11) -3.1528(9) 3.4101(8) 0.054(8) Uani 0.5 1 d G U P B -1
H16A H 0.0695 -3.1356 3.4606 0.065 Uiso 0.5 1 calc R U P B -1
C17 C 0.0521(8) -3.2231(8) 3.3901(7) 0.037(6) Uani 0.5 1 d G . P B -1
C18 C 0.0114(8) -3.2488(7) 3.3146(8) 0.038(4) Uani 0.5 1 d G U P B -1
N8 N -0.0391(8) -3.2044(8) 3.2590(7) 0.038(5) Uani 0.5 1 d G . P B -1
C19 C 0.1034(17) -3.271(3) 3.4406(16) 0.07(2) Uani 0.5 1 d . . P B -1
H19A H 0.1352 -3.2548 3.4900 0.089 Uiso 0.5 1 calc R U P B -1
C20 C 0.108(3) -3.340(2) 3.420(2) 0.089(14) Uani 0.5 1 d . . P B -1
H20A H 0.1375 -3.3712 3.4588 0.107 Uiso 0.5 1 calc R U P B -1
C24 C 0.0204(9) -3.3170(7) 3.2921(9) 0.038(6) Uani 0.5 1 d G . P B -1
C21 C 0.0701(10) -3.3673(10) 3.3400(9) 0.061(9) Uani 0.5 1 d G . P B -1
C25 C 0.0840(11) -3.4321(9) 3.3070(14) 0.094(15) Uani 0.5 1 d G . P B -1
H25A H 0.1172 -3.4657 3.3390 0.113 Uiso 0.5 1 calc R U P B -1
C26 C 0.0483(12) -3.4466(7) 3.2260(15) 0.070(10) Uani 0.5 1 d G . P B -1
H26A H 0.0576 -3.4900 3.2039 0.084 Uiso 0.5 1 calc R U P B -1
C27 C -0.0014(11) -3.3963(9) 3.1782(10) 0.065(10) Uani 0.5 1 d G . P B -1
H27A H -0.0253 -3.4061 3.1240 0.078 Uiso 0.5 1 calc R U P B -1
N9 N -0.0153(8) -3.3315(7) 3.2112(9) 0.048(6) Uani 0.5 1 d G . P B -1
O45 O 0.3052(14) -2.9546(10) 2.4294(14) 0.074(5) Uani 0.5 1 d . U P A -1
O2W O 0.4383(14) -3.0403(13) 2.5258(14) 0.093(7) Uani 0.5 1 d . U P A .
HW2A H 0.4689 -3.0544 2.5704 0.139 Uiso 0.5 1 d R U P . .
HW2B H 0.4501 -2.9972 2.5197 0.139 Uiso 0.5 1 d R U P . .
C31 C 0.1949(15) -3.243(4) 2.2463(17) 0.053(7) Uani 0.5 1 d . U P A -1
H31A H 0.1575 -3.2602 2.2009 0.064 Uiso 0.5 1 calc R U P A -1
O46 O 0.3969(18) -2.9151(16) 2.5431(18) 0.119(9) Uani 0.5 1 d D U P A -1
C38 C 0.345(2) -2.9072(18) 2.4692(19) 0.097(11) Uani 0.5 1 d D U P A -1
N12 N 0.2501(9) -3.0814(10) 2.3489(8) 0.047(6) Uani 0.5 1 d G . P A -1
C35 C 0.1908(11) -3.0358(7) 2.3050(10) 0.053(7) Uani 0.5 1 d G U P A -1
H35A H 0.1911 -2.9883 2.3194 0.064 Uiso 0.5 1 calc R U P A -1
C36 C 0.1311(10) -3.0611(9) 2.2397(10) 0.057(8) Uani 0.5 1 d G . P A -1
H36A H 0.0914 -3.0305 2.2103 0.069 Uiso 0.5 1 calc R U P A -1
C37 C 0.1306(10) -3.1321(10) 2.2182(9) 0.070(10) Uani 0.5 1 d G . P A -1
H37A H 0.0907 -3.1490 2.1744 0.084 Uiso 0.5 1 calc R U P A -1
C33 C 0.1899(12) -3.1777(7) 2.2621(12) 0.055(7) Uani 0.5 1 d G U P A -1
C34 C 0.2497(10) -3.1524(9) 2.3274(11) 0.073(11) Uani 0.5 1 d G . P A -1
N13 N 0.3677(12) -3.1604(8) 2.4284(12) 0.064(8) Uani 0.5 1 d G . P A -1
C29 C 0.3070(9) -3.1922(10) 2.3686(10) 0.065(9) Uani 0.5 1 d G . P A -1
C30 C 0.3086(11) -3.2648(10) 2.3563(11) 0.060(8) Uani 0.5 1 d G U P A -1
C51 C 0.3709(15) -3.3057(8) 2.4037(15) 0.118(16) Uani 0.5 1 d G U P A -1
H51A H 0.3720 -3.3543 2.3954 0.141 Uiso 0.5 1 calc R U P A -1
C52 C 0.4316(11) -3.2740(12) 2.4635(12) 0.082(11) Uani 0.5 1 d G U P A -1
H52A H 0.4733 -3.3013 2.4952 0.099 Uiso 0.5 1 calc R U P A -1
C28 C 0.4300(9) -3.2013(12) 2.4758(9) 0.076(10) Uani 0.5 1 d G U P A -1
H28A H 0.4707 -3.1801 2.5158 0.091 Uiso 0.5 1 calc R U P A -1
O3W O 0.5822(16) -2.7500 1.7994(17) 0.207(15) Uani 1 2 d S T P . .
O4W O -0.4290(17) -3.5696(15) 2.7712(18) 0.286(13) Uani 1 1 d . U . . .
HW4A H -0.3947 -3.5463 2.8068 0.428 Uiso 1 1 d R U . . .
HW4B H -0.4215 -3.6133 2.7826 0.428 Uiso 1 1 d R U . . .
C41 C 0.2665(15) -2.740(3) 2.3303(17) 0.081(9) Uani 0.5 1 d . U P A -1
H41A H 0.2423 -2.7294 2.2764 0.097 Uiso 0.5 1 calc R U P A -1
C32 C 0.2491(17) -3.2889(15) 2.2890(18) 0.049(7) Uani 0.5 1 d . . P A -1
H32A H 0.2472 -3.3363 2.2741 0.059 Uiso 0.5 1 calc R U P A -1
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'
As As 0.0499 2.0058 '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'
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'
W W -0.8490 6.8722 '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
O23 W2 O13 103.4(3) . .
O23 W2 O17 100.0(4) . .
O13 W2 O17 156.6(3) . .
O23 W2 O10 95.9(3) . .
O13 W2 O10 88.7(3) . .
O17 W2 O10 90.6(3) . .
O23 W2 O8 98.2(3) . .
O13 W2 O8 84.7(3) . .
O17 W2 O8 90.4(3) . .
O10 W2 O8 165.4(3) . .
O23 W2 O9 172.0(3) . .
O13 W2 O9 84.4(3) . .
O17 W2 O9 72.3(3) . .
O10 W2 O9 82.4(3) . .
O8 W2 O9 84.1(3) . .
O4 W4 O10 98.5(4) . .
O4 W4 O21 103.7(3) . .
O10 W4 O21 89.0(3) . .
O4 W4 O31 100.4(3) . .
O10 W4 O31 90.6(3) . .
O21 W4 O31 155.7(3) . .
O4 W4 O11 97.1(3) . .
O10 W4 O11 164.3(3) . .
O21 W4 O11 84.9(3) . .
O31 W4 O11 89.1(3) . .
O4 W4 O20 171.9(3) . .
O10 W4 O20 82.4(3) . .
O21 W4 O20 84.4(3) . .
O31 W4 O20 71.5(3) . .
O11 W4 O20 82.6(3) . .
O35 W10 O7 98.1(3) . .
O35 W10 O12 103.0(4) . .
O7 W10 O12 89.0(4) . .
O35 W10 O17 100.0(3) . .
O7 W10 O17 90.0(3) . .
O12 W10 O17 156.9(4) . .
O35 W10 O19 97.8(3) . .
O7 W10 O19 163.8(3) . .
O12 W10 O19 84.7(3) . .
O17 W10 O19 90.0(3) . .
O35 W10 O9 171.4(3) . .
O7 W10 O9 81.6(3) . .
O12 W10 O9 85.6(4) . .
O17 W10 O9 71.4(3) . .
O19 W10 O9 83.1(3) . .
O5 W9 O13 103.9(3) . .
O5 W9 O30 97.8(4) . .
O13 W9 O30 85.5(3) . .
O5 W9 O24 96.9(4) . .
O13 W9 O24 88.8(3) . .
O30 W9 O24 165.1(3) . .
O5 W9 O25 100.4(4) . .
O13 W9 O25 155.6(3) . .
O30 W9 O25 89.5(4) . .
O24 W9 O25 89.9(4) . .
O5 W9 O26 171.7(3) . .
O13 W9 O26 84.3(3) . .
O30 W9 O26 83.5(3) . .
O24 W9 O26 82.3(3) . .
O25 W9 O26 71.4(3) . .
O2 W8 O24 98.5(4) . .
O2 W8 O21 103.3(4) . .
O24 W8 O21 88.8(3) . .
O2 W8 O32 96.4(4) . .
O24 W8 O32 164.9(3) . .
O21 W8 O32 85.0(3) . .
O2 W8 O15 100.5(4) . .
O24 W8 O15 91.4(4) . .
O21 W8 O15 155.9(4) . .
O32 W8 O15 88.7(4) . .
O2 W8 O34 171.8(3) . .
O24 W8 O34 82.7(3) . .
O21 W8 O34 84.8(3) . .
O32 W8 O34 83.0(3) . .
O15 W8 O34 71.3(3) . .
O6 W7 O7 98.1(4) . .
O6 W7 O22 102.2(4) . .
O7 W7 O22 88.1(4) . .
O6 W7 O31 101.0(4) . .
O7 W7 O31 90.5(3) . .
O22 W7 O31 156.7(4) . .
O6 W7 O14 97.3(4) . .
O7 W7 O14 164.4(3) . .
O22 W7 O14 85.8(4) . .
O31 W7 O14 89.5(3) . .
O6 W7 O20 173.1(3) . .
O7 W7 O20 82.2(3) . .
O22 W7 O20 84.7(3) . .
O31 W7 O20 72.1(3) . .
O14 W7 O20 82.9(3) . .
O1 W6 O11 103.7(4) . .
O1 W6 O32 102.7(4) . .
O11 W6 O32 85.9(3) . .
O1 W6 O29 100.8(4) . .
O11 W6 O29 88.3(3) . .
O32 W6 O29 156.5(3) . .
O1 W6 O51 100.0(4) . .
O11 W6 O51 156.4(3) . .
O32 W6 O51 88.3(4) . .
O29 W6 O51 88.1(4) . .
O1 W6 O28 170.3(3) . .
O11 W6 O28 83.7(3) . .
O32 W6 O28 83.9(3) . .
O29 W6 O28 72.9(3) . .
O51 W6 O28 72.9(3) . .
O3 W5 O19 101.7(4) . .
O3 W5 O19 101.7(3) . 4_5/5
O19 W5 O19 85.5(4) . 4_5/5
O3 W5 O36 101.2(3) . 4_5/5
O19 W5 O36 157.1(3) . 4_5/5
O19 W5 O36 88.5(3) 4_5/5 4_5/5
O3 W5 O36 101.2(3) . .
O19 W5 O36 88.5(3) . .
O19 W5 O36 157.1(3) 4_5/5 .
O36 W5 O36 88.6(4) 4_5/5 .
O3 W5 O18 171.5(4) . .
O19 W5 O18 84.5(3) . .
O19 W5 O18 84.5(3) 4_5/5 .
O36 W5 O18 72.9(3) 4_5/5 .
O36 W5 O18 72.9(3) . .
O26 As2 O9 111.4(3) . .
O26 As2 O9 111.4(3) . 4_5/5
O9 As2 O9 112.4(4) . 4_5/5
O26 As2 O18 108.0(5) . .
O9 As2 O18 106.7(3) . .
O9 As2 O18 106.7(3) 4_5/5 .
O33 W3 O8 103.1(4) . .
O33 W3 O30 103.3(4) . .
O8 W3 O30 86.0(3) . .
O33 W3 O16 101.0(4) . .
O8 W3 O16 155.9(3) . .
O30 W3 O16 87.8(4) . .
O33 W3 O36 100.7(4) . .
O8 W3 O36 88.1(3) . .
O30 W3 O36 156.0(3) . .
O16 W3 O36 88.2(4) . .
O33 W3 O18 169.5(3) . .
O8 W3 O18 84.3(3) . .
O30 W3 O18 84.5(3) . .
O16 W3 O18 72.0(3) . .
O36 W3 O18 71.8(3) . .
O20 As1 O20 111.2(5) 4_5/5 .
O20 As1 O34 112.4(3) 4_5/5 .
O20 As1 O34 112.4(3) . .
O20 As1 O28 106.8(3) 4_5/5 .
O20 As1 O28 106.8(3) . .
O34 As1 O28 106.9(5) . .
O27 W1 O14 103.2(4) . .
O27 W1 O14 103.2(4) . 4_5/5
O14 W1 O14 84.9(4) . 4_5/5
O27 W1 O29 100.9(4) . 4_5/5
O14 W1 O29 155.9(3) . 4_5/5
O14 W1 O29 88.7(3) 4_5/5 4_5/5
O27 W1 O29 100.9(4) . .
O14 W1 O29 88.7(3) . .
O14 W1 O29 155.9(3) 4_5/5 .
O29 W1 O29 87.8(5) 4_5/5 .
O27 W1 O28 170.9(5) . .
O14 W1 O28 83.4(3) . .
O14 W1 O28 83.4(3) 4_5/5 .
O29 W1 O28 72.8(3) 4_5/5 .
O29 W1 O28 72.8(3) . .
W3 O36 W5 122.2(4) . .
As1 O34 W8 124.8(3) . .
As1 O34 W8 124.8(3) . 4_5/5
W8 O34 W8 94.3(3) . 4_5/5
W6 O32 W8 152.8(5) . .
W7 O31 W4 122.9(4) . .
W3 O30 W9 151.9(4) . .
As1 O28 W6 123.4(3) . .
As1 O28 W6 123.4(3) . 4_5/5
W6 O28 W6 92.5(4) . 4_5/5
As1 O28 W1 123.9(5) . .
W6 O28 W1 92.2(3) . .
W6 O28 W1 92.2(3) 4_5/5 .
W6 O29 W1 122.1(4) . .
As2 O26 W9 124.5(3) . .
As2 O26 W9 124.5(3) . 4_5/5
W9 O26 W9 93.8(3) . 4_5/5
W9 O25 W9 123.4(5) . 4_5/5
W8 O24 W9 161.5(4) . .
W7 O22 W7 152.0(6) . 4_5/5
W8 O21 W4 154.2(4) . .
As1 O20 W7 125.4(4) . .
As1 O20 W4 124.7(4) . .
W7 O20 W4 93.5(2) . .
W5 O19 W10 152.9(4) . .
As2 O18 W5 124.2(5) . .
As2 O18 W3 122.8(3) . .
W5 O18 W3 93.0(3) . .
As2 O18 W3 122.8(3) . 4_5/5
W5 O18 W3 93.0(3) . 4_5/5
W3 O18 W3 92.2(3) . 4_5/5
W2 O17 W10 122.8(4) . .
W3 O16 W3 123.9(5) 4_5/5 .
W8 O15 W8 123.0(6) 4_5/5 .
W1 O14 W7 153.4(4) . .
W2 O13 W9 154.1(4) . .
W10 O12 W10 153.0(6) 4_5/5 .
W6 O11 W4 152.6(4) . .
W4 O10 W2 161.5(4) . .
As2 O9 W2 125.3(3) . .
As2 O9 W10 124.4(4) . .
W2 O9 W10 93.6(2) . .
W3 O8 W2 152.3(4) . .
W7 O7 W10 161.4(4) . .
O50 Cu1 O50 89.0(6) . 4_5/5
O50 Cu1 N8 154.3(6) . .
O50 Cu1 N8 106.5(5) 4_5/5 .
O50 Cu1 N9 85.9(5) . .
O50 Cu1 N9 171.0(6) 4_5/5 .
N8 Cu1 N9 81.0(6) . .
O50 Cu1 O3 90.7(4) . .
O50 Cu1 O3 90.7(4) 4_5/5 .
N8 Cu1 O3 109.0(5) . .
N9 Cu1 O3 81.9(5) . .
O2W Cu2 N12 176.6(9) . .
O2W Cu2 N13 94.9(9) . .
N12 Cu2 N13 81.9(8) . .
O2W Cu2 O45 94.2(10) . .
N12 Cu2 O45 89.1(8) . .
N13 Cu2 O45 170.9(8) . .
O2W Cu2 O2 82.9(8) . .
N12 Cu2 O2 95.5(6) . .
N13 Cu2 O2 80.0(7) . .
O45 Cu2 O2 102.2(7) . .
O52 Cu4 O52 93.8(5) . 4_5/5
O52 Cu4 N3 170.3(4) . 4_5/5
O52 Cu4 N3 91.0(4) 4_5/5 4_5/5
O52 Cu4 N3 91.0(4) . .
O52 Cu4 N3 170.3(4) 4_5/5 .
N3 Cu4 N3 83.2(6) 4_5/5 .
O52 Cu4 O1W 88.7(4) . .
O52 Cu4 O1W 88.7(4) 4_5/5 .
N3 Cu4 O1W 99.9(5) 4_5/5 .
N3 Cu4 O1W 99.9(5) . .
C13 O52 Cu4 129.8(8) . .
W5 O3 Cu1 155.2(6) . .
W8 O2 Cu2 147.6(5) . .
W6 O51 W6 121.7(5) . 4_5/5
C13 O50 Cu1 128.0(9) . .
O52 C13 O50 128.3(12) . .
O52 C13 C12 116.6(10) . .
O50 C13 C12 115.1(11) . .
C1 N3 C5 122.2(13) . .
C1 N3 Cu4 128.1(12) . .
C5 N3 Cu4 109.7(8) . .
C8 C7 C12 121.2(12) . .
N1 C8 C7 120.3(13) . .
C8 N1 C10 121.4(12) . .
N1 C10 C11 121.5(12) . .
C10 C11 C12 118.5(12) . .
C7 C12 C11 117.0(11) . .
C7 C12 C13 122.7(10) . .
C11 C12 C13 120.2(11) . .
C39 C40 C41 110(3) . .
C41 N15 C42 124(4) . .
N15 C42 C43 126(4) . .
C39 C43 C42 117(3) . .
C43 C39 C40 127(4) . .
C43 C39 C38 124(3) . .
C40 C39 C38 109(3) . .
C5 C5 C4 122.4(9) 4_5/5 .
C5 C5 N3 118.7(7) 4_5/5 .
C4 C5 N3 118.9(12) . .
C6 C6 C4 120.3(8) 4_5/5 .
C5 C4 C3 119.4(15) . .
C5 C4 C6 117.3(14) . .
C3 C4 C6 123.1(14) . .
N3 C1 C2 120.5(19) . .
C4 C3 C2 117.2(19) . .
C3 C2 C1 119(2) . .
C15 C14 N8 120.0 . .
C16 C15 C14 120.0 . .
C15 C16 C17 120.0 . .
C19 C17 C16 124(2) . .
C19 C17 C18 116(2) . .
C16 C17 C18 120.0 . .
C24 C18 N8 118.1(11) . .
C24 C18 C17 121.9(11) . .
N8 C18 C17 120.0 . .
C18 N8 C14 120.0 . .
C18 N8 Cu1 113.3(8) . .
C14 N8 Cu1 126.6(8) . .
C20 C19 C17 122(3) . .
C19 C20 C21 123(3) . .
C18 C24 C21 124.9(12) . .
C18 C24 N9 114.5(12) . .
C21 C24 N9 120.0 . .
C24 C21 C25 120.0 . .
C24 C21 C20 112.0(18) . .
C25 C21 C20 127.7(18) . .
C26 C25 C21 120.0 . .
C25 C26 C27 120.0 . .
N9 C27 C26 120.0 . .
C27 N9 C24 120.0 . .
C27 N9 Cu1 127.5(9) . .
C24 N9 Cu1 112.5(9) . .
C38 O45 Cu2 123(2) . .
C33 C31 C32 126(4) . .
O45 C38 O46 125(3) . .
O45 C38 C39 117(3) . .
O46 C38 C39 116(3) . .
C35 N12 C34 120.0 . .
C35 N12 Cu2 127.7(10) . .
C34 N12 Cu2 112.1(10) . .
C36 C35 N12 120.0 . .
C35 C36 C37 120.0 . .
C33 C37 C36 120.0 . .
C31 C33 C37 124.4(19) . .
C31 C33 C34 115.6(19) . .
C37 C33 C34 120.0 . .
C29 C34 C33 122.3(16) . .
C29 C34 N12 117.7(16) . .
C33 C34 N12 120.0 . .
C29 N13 C28 120.0 . .
C29 N13 Cu2 110.5(11) . .
C28 N13 Cu2 129.3(11) . .
C34 C29 C30 122.2(16) . .
C34 C29 N13 117.7(16) . .
C30 C29 N13 120.0 . .
C29 C30 C51 120.0 . .
C29 C30 C32 114.1(18) . .
C51 C30 C32 125.6(19) . .
C52 C51 C30 120.0 . .
C51 C52 C28 120.0 . .
C52 C28 N13 120.0 . .
N15 C41 C40 116(3) . .
C31 C32 C30 119(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W2 O23 1.698(8) .
W2 O13 1.899(7) .
W2 O17 1.906(8) .
W2 O10 1.920(7) .
W2 O8 1.941(7) .
W2 O9 2.296(7) .
W4 O4 1.706(8) .
W4 O10 1.883(7) .
W4 O21 1.914(7) .
W4 O31 1.922(7) .
W4 O11 1.942(7) .
W4 O20 2.322(7) .
W10 O35 1.704(8) .
W10 O7 1.907(7) .
W10 O12 1.909(2) .
W10 O17 1.926(7) .
W10 O19 1.941(7) .
W10 O9 2.319(7) .
W9 O5 1.696(7) .
W9 O13 1.903(7) .
W9 O30 1.919(8) .
W9 O24 1.927(8) .
W9 O25 1.927(5) .
W9 O26 2.324(7) .
W8 O2 1.707(8) .
W8 O24 1.873(7) .
W8 O21 1.894(7) .
W8 O32 1.921(8) .
W8 O15 1.925(5) .
W8 O34 2.307(7) .
W7 O6 1.699(8) .
W7 O7 1.898(7) .
W7 O22 1.907(3) .
W7 O31 1.913(7) .
W7 O14 1.926(7) .
W7 O20 2.302(7) .
W6 O1 1.720(8) .
W6 O11 1.889(7) .
W6 O32 1.907(8) .
W6 O29 1.921(8) .
W6 O51 1.931(5) .
W6 O28 2.335(7) .
W5 O3 1.722(11) .
W5 O19 1.882(7) .
W5 O19 1.882(7) 4_5/5
W5 O36 1.925(7) 4_5/5
W5 O36 1.925(7) .
W5 O18 2.294(10) .
As2 O26 1.666(10) .
As2 O9 1.674(7) .
As2 O9 1.674(7) 4_5/5
As2 O18 1.721(9) .
W3 O33 1.710(7) .
W3 O8 1.893(7) .
W3 O30 1.909(8) .
W3 O16 1.915(5) .
W3 O36 1.919(8) .
W3 O18 2.346(6) .
As1 O20 1.668(7) 4_5/5
As1 O20 1.668(7) .
As1 O34 1.672(9) .
As1 O28 1.706(10) .
W1 O27 1.706(10) .
W1 O14 1.901(8) .
W1 O14 1.901(7) 4_5/5
W1 O29 1.926(8) 4_5/5
W1 O29 1.926(8) .
W1 O28 2.336(10) .
O34 W8 2.307(7) 4_5/5
O28 W6 2.335(7) 4_5/5
O26 W9 2.324(6) 4_5/5
O25 W9 1.928(4) 4_5/5
O22 W7 1.907(3) 4_5/5
O18 W3 2.346(6) 4_5/5
O16 W3 1.915(4) 4_5/5
O15 W8 1.925(5) 4_5/5
O12 W10 1.909(2) 4_5/5
Cu1 O50 1.930(9) .
Cu1 O50 1.930(9) 4_5/5
Cu1 N8 1.962(11) .
Cu1 N9 2.038(12) .
Cu1 O3 2.171(11) .
Cu2 O2W 1.93(2) .
Cu2 N12 1.946(13) .
Cu2 N13 1.992(16) .
Cu2 O45 2.05(2) .
Cu2 O2 2.399(9) .
Cu4 O52 1.946(9) .
Cu4 O52 1.946(9) 4_5/5
Cu4 N3 2.024(11) 4_5/5
Cu4 N3 2.024(11) .
Cu4 O1W 2.286(15) .
O52 C13 1.226(14) .
O51 W6 1.931(5) 4_5/5
O50 C13 1.243(13) .
C13 C12 1.503(16) .
N3 C1 1.26(2) .
N3 C5 1.397(15) .
C7 C8 1.344(17) .
C7 C12 1.393(16) .
C8 N1 1.315(16) .
N1 C10 1.322(17) .
C10 C11 1.372(17) .
C11 C12 1.396(15) .
C40 C39 1.30(5) .
C40 C41 1.85(7) .
N15 C41 1.16(5) .
N15 C42 1.24(5) .
C42 C43 1.50(5) .
C43 C39 1.28(4) .
C39 C38 1.503(10) .
C5 C5 1.35(3) 4_5/5
C5 C4 1.385(18) .
C6 C6 1.36(3) 4_5/5
C6 C4 1.46(2) .
C4 C3 1.39(3) .
C1 C2 1.40(3) .
C3 C2 1.39(3) .
C14 C15 1.3900 .
C14 N8 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C19 1.39(4) .
C17 C18 1.3900 .
C18 C24 1.362(18) .
C18 N8 1.3900 .
C19 C20 1.36(7) .
C20 C21 1.45(4) .
C24 C21 1.3900 .
C24 N9 1.3900 .
C21 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 N9 1.3900 .
O45 C38 1.22(4) .
C31 C33 1.26(7) .
C31 C32 1.34(5) .
O46 C38 1.354(10) .
N12 C35 1.3900 .
N12 C34 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 C33 1.3900 .
C33 C34 1.3900 .
C34 C29 1.286(18) .
N13 C29 1.3900 .
N13 C28 1.3900 .
C29 C30 1.3900 .
C30 C51 1.3900 .
C30 C32 1.40(3) .
C51 C52 1.3900 .
C52 C28 1.3900 .
