#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/04/7220446.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_7220446
loop_
_publ_author_name
'Lan, Qing'
'Zhang, Zhi-Ming'
'Li, Yang-Guang'
'Wang, Enbo'
_publ_section_title
;
 Extended Structural Materials Composed of Transition-Metal-Substituted
 Arsenicniobates and Their Photocatalytic Activity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08262E
_journal_year                    2015
_chemical_formula_sum            'C20 H98 As Cu5 N20 Nb9 O53 V7'
_chemical_formula_weight         3052.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-04 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.852(5)
_cell_length_b                   27.121(5)
_cell_length_c                   24.729(5)
_cell_measurement_reflns_used    14099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?25.00
_cell_measurement_theta_min      3.00
_cell_volume                     16345(6)
_computing_cell_refinement       auto
_computing_data_collection       auto
_computing_data_reduction        auto
_computing_molecular_graphics    auto
_computing_publication_material  auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.744
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.971
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         14099
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+579.4783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                9560
_reflns_number_total             14099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08262e2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7220446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
As1 As 0.23427(6) -0.42093(5) 0.70482(6) 0.0285(3) Uani 1 1 d .
Nb1 Nb 0.34630(5) -0.35940(4) 0.81694(5) 0.0209(3) Uani 1 1 d .
Nb2 Nb 0.12747(5) -0.35021(4) 0.59532(5) 0.0209(3) Uani 1 1 d .
Nb3 Nb 0.20402(5) -0.36141(4) 0.82471(5) 0.0191(3) Uani 1 1 d .
Nb4 Nb 0.25728(5) -0.48703(4) 0.58433(4) 0.0181(2) Uani 1 1 d .
Nb5 Nb 0.25795(5) -0.34848(4) 0.58740(5) 0.0206(3) Uani 1 1 d .
Nb6 Nb 0.12795(5) -0.48829(4) 0.59212(4) 0.0179(2) Uani 1 1 d .
Nb7 Nb 0.34600(5) -0.48537(4) 0.81236(5) 0.0187(2) Uani 1 1 d .
Nb8 Nb 0.20344(5) -0.48688(4) 0.82042(4) 0.0170(2) Uani 1 1 d .
Nb9 Nb 0.23277(7) -0.28753(5) 0.70295(7) 0.0165(3) Uani 0.25 1 d P
Nb10 Nb 0.37462(7) -0.41912(6) 0.70178(7) 0.0177(3) Uani 0.25 1 d P
Nb11 Nb 0.23203(7) -0.55478(5) 0.69599(7) 0.0158(3) Uani 0.25 1 d P
Nb12 Nb 0.09717(7) -0.42233(5) 0.71621(7) 0.0150(3) Uani 0.25 1 d P
V1 V 0.12497(10) -0.52876(7) 0.70767(9) 0.0255(5) Uani 1 1 d .
V2 V 0.34312(10) -0.52556(7) 0.69487(9) 0.0249(5) Uani 1 1 d .
V3 V 0.12585(10) -0.31577(7) 0.71397(9) 0.0237(5) Uani 1 1 d .
V4 V 0.34405(10) -0.31379(7) 0.70221(10) 0.0265(5) Uani 1 1 d .
V5 V 0.23277(7) -0.28753(5) 0.70295(7) 0.0165(3) Uani 0.75 1 d P
V6 V 0.37462(7) -0.41912(6) 0.70178(7) 0.0177(3) Uani 0.75 1 d P
V7 V 0.23203(7) -0.55478(5) 0.69599(7) 0.0158(3) Uani 0.75 1 d P
V8 V 0.09717(7) -0.42233(5) 0.71621(7) 0.0150(3) Uani 0.75 1 d P
Cu1 Cu 0.20907(7) -0.16665(5) 0.63892(7) 0.0266(4) Uani 1 1 d .
Cu2 Cu 0.06933(7) -0.49031(6) 0.42099(7) 0.0346(4) Uani 1 1 d .
Cu3 Cu 0.21998(9) -0.67992(6) 0.63078(9) 0.0468(5) Uani 1 1 d .
Cu4 Cu 0.35989(8) -0.50953(6) 0.50707(8) 0.0385(5) Uani 1 1 d .
Cu5 Cu 1.0000 -0.27611(12) 0.7500 0.0741(11) Uani 1 2 d S
N17 N 0.9630(6) -0.3284(5) 0.6886(6) 0.052(4) Uani 1 1 d .
H17C H 0.9846 -0.3550 0.6922 0.062 Uiso 1 1 calc R
H17D H 0.9306 -0.3379 0.6912 0.062 Uiso 1 1 calc R
N18 N 0.9806(8) -0.2255(6) 0.6855(9) 0.087(6) Uani 1 1 d .
H18C H 0.9668 -0.1979 0.6956 0.105 Uiso 1 1 calc R
H18D H 1.0102 -0.2176 0.6758 0.105 Uiso 1 1 calc R
C17 C 0.9556(14) -0.3032(11) 0.6349(13) 0.124(10) Uani 1 1 d U
H17A H 0.9266 -0.3191 0.6043 0.148 Uiso 1 1 calc R
H17B H 0.9892 -0.3049 0.6257 0.148 Uiso 1 1 calc R
C18 C 0.9407(17) -0.2500(13) 0.6401(17) 0.158(14) Uani 1 1 d U
H18A H 0.9367 -0.2330 0.6044 0.190 Uiso 1 1 calc R
H18B H 0.9056 -0.2486 0.6464 0.190 Uiso 1 1 calc R
Cu6 Cu 0.5000 -0.27947(13) 0.7500 0.131(2) Uani 1 2 d SU
C19 C 0.5116(17) -0.2496(13) 0.8657(17) 0.163(14) Uani 1 1 d U
H19A H 0.4758 -0.2437 0.8692 0.195 Uiso 1 1 calc R
H19B H 0.5397 -0.2354 0.8985 0.195 Uiso 1 1 calc R
C20 C 0.5222(14) -0.3082(11) 0.8593(14) 0.123(10) Uani 1 1 d U
H20A H 0.5615 -0.3139 0.8731 0.147 Uiso 1 1 calc R
H20B H 0.5069 -0.3262 0.8843 0.147 Uiso 1 1 calc R
N19 N 0.5147(11) -0.2295(9) 0.8106(11) 0.128(8) Uani 1 1 d U
H19C H 0.5483 -0.2168 0.8169 0.154 Uiso 1 1 calc R
H19D H 0.4902 -0.2049 0.7986 0.154 Uiso 1 1 calc R
N20 N 0.5011(9) -0.3279(7) 0.8053(10) 0.105(7) Uani 1 1 d U
H20C H 0.4668 -0.3390 0.7994 0.126 Uiso 1 1 calc R
H20D H 0.5219 -0.3536 0.8020 0.126 Uiso 1 1 calc R
C1 C 0.3494(11) -0.6126(8) 0.4872(11) 0.091(7) Uani 1 1 d U
H1A H 0.3216 -0.6196 0.5045 0.109 Uiso 1 1 calc R
H1B H 0.3506 -0.6399 0.4623 0.109 Uiso 1 1 calc R
C2 C 0.4015(10) -0.6067(8) 0.5307(10) 0.083(6) Uani 1 1 d U
H2A H 0.4299 -0.6055 0.5132 0.100 Uiso 1 1 calc R
H2B H 0.4088 -0.6349 0.5564 0.100 Uiso 1 1 calc R
C3 C 0.3248(7) -0.4119(5) 0.4776(7) 0.045(4) Uani 1 1 d .
H3A H 0.2947 -0.4113 0.4927 0.054 Uiso 1 1 calc R
H3B H 0.3200 -0.3848 0.4507 0.054 Uiso 1 1 calc R
C4 C 0.3786(7) -0.4061(5) 0.5258(7) 0.047(4) Uani 1 1 d .
H4A H 0.4075 -0.3980 0.5104 0.057 Uiso 1 1 calc R
H4B H 0.3759 -0.3795 0.5510 0.057 Uiso 1 1 calc R
C5 C 0.0914(7) -0.1731(6) 0.6078(8) 0.050(4) Uani 1 1 d .
H5A H 0.0603 -0.1952 0.6009 0.060 Uiso 1 1 calc R
H5B H 0.0799 -0.1447 0.5829 0.060 Uiso 1 1 calc R
C6 C 0.1126(7) -0.1571(6) 0.6708(7) 0.045(4) Uani 1 1 d .
H6A H 0.0862 -0.1356 0.6792 0.054 Uiso 1 1 calc R
H6B H 0.1187 -0.1856 0.6958 0.054 Uiso 1 1 calc R
C7 C 0.3231(7) -0.1575(5) 0.6691(6) 0.039(4) Uani 1 1 d .
H7A H 0.3312 -0.1864 0.6937 0.047 Uiso 1 1 calc R
H7B H 0.3558 -0.1373 0.6786 0.047 Uiso 1 1 calc R
C8 C 0.3054(7) -0.1728(5) 0.6071(6) 0.042(4) Uani 1 1 d .
H8A H 0.3035 -0.1442 0.5830 0.050 Uiso 1 1 calc R
H8B H 0.3317 -0.1958 0.6011 0.050 Uiso 1 1 calc R
C9 C 0.1057(11) -0.6632(9) 0.5969(11) 0.093(7) Uani 1 1 d U
H9A H 0.0774 -0.6381 0.5897 0.112 Uiso 1 1 calc R
H9B H 0.0901 -0.6914 0.5728 0.112 Uiso 1 1 calc R
C10 C 0.1224(10) -0.6780(8) 0.6566(11) 0.085(7) Uani 1 1 d U
H10A H 0.0926 -0.6949 0.6642 0.102 Uiso 1 1 calc R
H10B H 0.1320 -0.6491 0.6812 0.102 Uiso 1 1 calc R
C11 C 0.3248(8) -0.6711(6) 0.6131(7) 0.055(5) Uani 1 1 d .
H11A H 0.3529 -0.6485 0.6104 0.066 Uiso 1 1 calc R
H11B H 0.3246 -0.6999 0.5899 0.066 Uiso 1 1 calc R
C12 C 0.3345(8) -0.6854(6) 0.6744(7) 0.057(5) Uani 1 1 d .
H12A H 0.3678 -0.7048 0.6889 0.068 Uiso 1 1 calc R
H12B H 0.3389 -0.6560 0.6980 0.068 Uiso 1 1 calc R
C13 C 0.0554(7) -0.5909(6) 0.4446(7) 0.052(4) Uani 1 1 d .
H13A H 0.0695 -0.5908 0.4862 0.062 Uiso 1 1 calc R
H13B H 0.0342 -0.6208 0.4318 0.062 Uiso 1 1 calc R
C14 C 0.1007(8) -0.5885(7) 0.4215(9) 0.063(5) Uani 1 1 d .
H14A H 0.0867 -0.5933 0.3803 0.075 Uiso 1 1 calc R
H14B H 0.1270 -0.6144 0.4383 0.075 Uiso 1 1 calc R
C15 C 0.0898(7) -0.3874(6) 0.4223(8) 0.048(4) Uani 1 1 d .
H15A H 0.0813 -0.3819 0.3815 0.058 Uiso 1 1 calc R
H15B H 0.1106 -0.3594 0.4427 0.058 Uiso 1 1 calc R
C16 C 0.0369(7) -0.3927(5) 0.4361(7) 0.046(4) Uani 1 1 d .
H16A H 0.0449 -0.3934 0.4773 0.056 Uiso 1 1 calc R
H16B H 0.0127 -0.3651 0.4205 0.056 Uiso 1 1 calc R
N1 N 0.3362(8) -0.5671(5) 0.4543(6) 0.063(4) Uani 1 1 d U
H1C H 0.2998 -0.5655 0.4357 0.076 Uiso 1 1 calc R
H1D H 0.3534 -0.5665 0.4282 0.076 Uiso 1 1 calc R
N2 N 0.4031(8) -0.5601(6) 0.5646(7) 0.075(5) Uani 1 1 d .
H2C H 0.4380 -0.5499 0.5815 0.090 Uiso 1 1 calc R
H2D H 0.3878 -0.5651 0.5919 0.090 Uiso 1 1 calc R
N3 N 0.3916(6) -0.4508(5) 0.5573(5) 0.047(3) Uani 1 1 d .
H3C H 0.3781 -0.4499 0.5865 0.057 Uiso 1 1 calc R
H3D H 0.4282 -0.4541 0.5723 0.057 Uiso 1 1 calc R
N4 N 0.3248(5) -0.4590(4) 0.4480(5) 0.034(3) Uani 1 1 d .
H4C H 0.3435 -0.4560 0.4234 0.041 Uiso 1 1 calc R
H4D H 0.2901 -0.4680 0.4281 0.041 Uiso 1 1 calc R
N5 N 0.1384(5) -0.1991(4) 0.5964(5) 0.037(3) Uani 1 1 d .
H5C H 0.1332 -0.1985 0.5585 0.044 Uiso 1 1 calc R
H5D H 0.1394 -0.2309 0.6073 0.044 Uiso 1 1 calc R
N6 N 0.2783(5) -0.1297(4) 0.6777(5) 0.033(3) Uani 1 1 d .
H6C H 0.2765 -0.0993 0.6625 0.039 Uiso 1 1 calc R
H6D H 0.2835 -0.1266 0.7155 0.039 Uiso 1 1 calc R
N7 N 0.1653(5) -0.1304(4) 0.6793(5) 0.035(3) Uani 1 1 d .
H7C H 0.1845 -0.1284 0.7170 0.042 Uiso 1 1 calc R
H7D H 0.1583 -0.0996 0.6653 0.042 Uiso 1 1 calc R
N8 N 0.2514(5) -0.1962(4) 0.5921(5) 0.030(3) Uani 1 1 d .
H8C H 0.2554 -0.2288 0.5989 0.036 Uiso 1 1 calc R
H8D H 0.2328 -0.1917 0.5546 0.036 Uiso 1 1 calc R
N9 N 0.1525(8) -0.6436(5) 0.5815(8) 0.083(6) Uani 1 1 d .
H9C H 0.1562 -0.6110 0.5884 0.099 Uiso 1 1 calc R
H9D H 0.1471 -0.6489 0.5441 0.099 Uiso 1 1 calc R
N10 N 0.1705(6) -0.7110(5) 0.6687(8) 0.065(5) Uani 1 1 d .
H10C H 0.1600 -0.7413 0.6542 0.078 Uiso 1 1 calc R
H10D H 0.1878 -0.7138 0.7068 0.078 Uiso 1 1 calc R
N11 N 0.2705(6) -0.6470(4) 0.5947(5) 0.049(4) Uani 1 1 d .
H11C H 0.2556 -0.6486 0.5562 0.059 Uiso 1 1 calc R
H11D H 0.2745 -0.6150 0.6048 0.059 Uiso 1 1 calc R
N12 N 0.2870(5) -0.7144(4) 0.6774(5) 0.037(3) Uani 1 1 d .
H12C H 0.2879 -0.7169 0.7139 0.045 Uiso 1 1 calc R
H12D H 0.2879 -0.7450 0.6636 0.045 Uiso 1 1 calc R
N13 N 0.1220(5) -0.4322(4) 0.4393(5) 0.038(3) Uani 1 1 d .
H13C H 0.1411 -0.4314 0.4770 0.045 Uiso 1 1 calc R
H13D H 0.1458 -0.4349 0.4200 0.045 Uiso 1 1 calc R
N14 N 0.1280(5) -0.5396(4) 0.4350(5) 0.039(3) Uani 1 1 d .
H14C H 0.1483 -0.5338 0.4123 0.047 Uiso 1 1 calc R
H14D H 0.1501 -0.5386 0.4718 0.047 Uiso 1 1 calc R
N15 N 0.0201(5) -0.5463(4) 0.4227(5) 0.033(3) Uani 1 1 d .
H15C H 0.0008 -0.5392 0.4460 0.040 Uiso 1 1 calc R
H15D H -0.0036 -0.5521 0.3873 0.040 Uiso 1 1 calc R
N16 N 0.0106(5) -0.4392(4) 0.4104(5) 0.037(3) Uani 1 1 d .
H16C H -0.0078 -0.4348 0.3728 0.044 Uiso 1 1 calc R
H16D H -0.0134 -0.4490 0.4275 0.044 Uiso 1 1 calc R
O1 O 0.0671(4) -0.5117(3) 0.5422(4) 0.028(2) Uani 1 1 d .
O2 O 0.1017(4) -0.3704(3) 0.6626(4) 0.0246(19) Uani 1 1 d .
O3 O 0.1556(4) -0.5480(3) 0.6445(4) 0.0218(19) Uani 1 1 d .
O4 O 0.2819(3) -0.4833(3) 0.8350(3) 0.0221(18) Uani 1 1 d .
O5 O 0.3314(4) -0.3681(3) 0.6486(4) 0.0235(19) Uani 1 1 d .
O6 O 0.2007(3) -0.5338(3) 0.7552(3) 0.0180(17) Uani 1 1 d .
O7 O 0.2711(4) -0.2925(3) 0.6460(3) 0.0230(19) Uani 1 1 d .
O8 O 0.1010(3) -0.4722(3) 0.6591(3) 0.0200(18) Uani 1 1 d .
O9 O 0.1242(4) -0.3672(3) 0.7729(4) 0.0224(19) Uani 1 1 d .
O10 O 0.3043(4) -0.3098(3) 0.7554(4) 0.0231(19) Uani 1 1 d .
O12 O 0.3862(4) -0.3649(3) 0.7583(4) 0.0251(19) Uani 1 1 d .
O13 O 0.2712(3) -0.5458(3) 0.6392(3) 0.0190(18) Uani 1 1 d .
O14 O 0.0815(4) -0.5712(3) 0.7092(4) 0.037(2) Uani 1 1 d .
O15 O 0.3019(3) -0.4218(3) 0.7446(3) 0.0199(17) Uani 1 1 d .
O16 O 0.1243(3) -0.4802(3) 0.7696(3) 0.0185(17) Uani 1 1 d .
O17 O 0.1989(4) -0.3194(3) 0.8767(4) 0.028(2) Uani 1 1 d .
O18 O 0.2371(4) -0.6158(3) 0.7055(4) 0.025(2) Uani 1 1 d .
O19 O 0.3308(4) -0.4686(3) 0.6459(3) 0.0212(18) Uani 1 1 d .
O20 O 0.3874(4) -0.3184(3) 0.8668(4) 0.034(2) Uani 1 1 d .
O21 O 0.2487(4) -0.4174(3) 0.5667(3) 0.0247(19) Uani 1 1 d .
O22 O 0.1551(3) -0.2933(3) 0.6525(4) 0.0212(18) Uani 1 1 d .
O23 O 0.2193(3) -0.4699(3) 0.6609(3) 0.0161(17) Uani 1 1 d .
O24 O 0.2010(3) -0.3120(3) 0.7607(4) 0.0216(18) Uani 1 1 d .
O26 O 0.3042(3) -0.5328(3) 0.7487(3) 0.0195(18) Uani 1 1 d .
O27 O 0.2830(4) -0.5113(3) 0.5324(4) 0.028(2) Uani 1 1 d .
O28 O 0.1975(3) -0.4224(3) 0.7496(3) 0.0203(18) Uani 1 1 d .
O29 O 0.2011(3) -0.4250(3) 0.8598(3) 0.0201(18) Uani 1 1 d .
O30 O 0.1243(3) -0.4187(3) 0.5740(3) 0.0224(18) Uani 1 1 d .
O31 O 0.3765(3) -0.4231(3) 0.8496(3) 0.0221(18) Uani 1 1 d .
O32 O 0.2815(4) -0.3641(3) 0.8383(4) 0.0229(19) Uani 1 1 d .
O33 O 0.3853(4) -0.5678(3) 0.6888(5) 0.039(2) Uani 1 1 d .
O34 O 0.3878(4) -0.2709(3) 0.7030(5) 0.041(3) Uani 1 1 d .
O35 O 0.0676(4) -0.3250(3) 0.5496(4) 0.032(2) Uani 1 1 d .
O36 O 0.4341(4) -0.4190(3) 0.6904(4) 0.032(2) Uani 1 1 d .
O37 O 0.3872(4) -0.4771(3) 0.7553(4) 0.0238(19) Uani 1 1 d .
O38 O 0.2202(4) -0.3699(3) 0.6648(3) 0.0215(19) Uani 1 1 d .
O39 O 0.1803(4) -0.5033(3) 0.5526(3) 0.0229(18) Uani 1 1 d .
O40 O 0.0307(4) -0.4223(3) 0.7069(4) 0.028(2) Uani 1 1 d .
O41 O 0.0851(4) -0.2726(3) 0.7207(4) 0.039(2) Uani 1 1 d .
O42 O 0.1997(4) -0.5297(3) 0.8718(3) 0.0224(19) Uani 1 1 d .
O43 O 0.2354(4) -0.2262(3) 0.7128(4) 0.0242(19) Uani 1 1 d .
O44 O 0.1803(4) -0.3320(3) 0.5576(3) 0.0232(18) Uani 1 1 d .
O45 O 0.3873(4) -0.5286(3) 0.8614(4) 0.030(2) Uani 1 1 d .
O46 O 0.2805(4) -0.3211(3) 0.5357(4) 0.028(2) Uani 1 1 d .
O1W O 0.0463(5) -0.4948(4) 0.3192(4) 0.049(3) Uani 1 1 d .
O2W O 0.6453(5) 0.2529(4) 0.4836(5) 0.055(3) Uani 1 1 d .
O3W O 0.0000 -0.6256(9) 0.7500 0.121(10) Uani 1 2 d S
O4W O 0.9711(8) -0.1221(6) 0.6960(10) 0.131(8) Uani 1 1 d .
O5W O 0.2016(11) -0.7630(9) 0.5638(11) 0.111(8) Uiso 0.75 1 d P
O6W O 0.9882(13) 0.0178(11) 0.7896(13) 0.080(8) Uiso 0.50 1 d P
O7W O 0.9849(13) 0.0755(10) 0.9252(13) 0.112(9) Uiso 0.65 1 d P
O8W O 0.9884(15) -0.0450(12) 0.8483(15) 0.097(10) Uiso 0.50 1 d P
O9W O 0.2358(10) -0.5984(9) 0.4832(10) 0.096(7) Uiso 0.70 1 d P
O10W O 0.4727(13) -0.3269(10) 0.9713(13) 0.114(9) Uiso 0.65 1 d P
O11W O 0.1815(12) -0.3056(10) 0.9793(12) 0.112(9) Uiso 0.65 1 d P
O12W O 0.9617(18) -0.0081(15) 0.9737(18) 0.116(13) Uiso 0.45 1 d P
O13W O 0.5381(18) -0.2511(15) 0.9789(18) 0.099(13) Uiso 0.40 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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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'
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
O38 As1 O23 108.3(4) . .
O38 As1 O28 110.6(4) . .
O23 As1 O28 110.4(4) . .
O38 As1 O15 109.5(4) . .
O23 As1 O15 109.6(4) . .
O28 As1 O15 108.5(4) . .
O20 Nb1 O32 103.4(4) . .
O20 Nb1 O31 102.0(4) . .
O32 Nb1 O31 95.3(3) . .
O20 Nb1 O12 102.4(4) . .
O32 Nb1 O12 151.9(4) . .
O31 Nb1 O12 90.2(3) . .
O20 Nb1 O10 98.9(4) . .
O32 Nb1 O10 87.3(3) . .
O31 Nb1 O10 157.8(3) . .
O12 Nb1 O10 77.8(3) . .
O20 Nb1 O15 170.8(4) . .
O32 Nb1 O15 85.2(3) . .
O31 Nb1 O15 73.6(3) . .
O12 Nb1 O15 69.9(3) . .
O10 Nb1 O15 84.7(3) . .
O20 Nb1 V4 102.4(3) . .
O32 Nb1 V4 122.0(3) . .
O31 Nb1 V4 128.2(2) . .
O12 Nb1 V4 40.1(3) . .
O10 Nb1 V4 37.8(2) . .
O15 Nb1 V4 75.22(18) . .
O35 Nb2 O30 104.8(4) . .
O35 Nb2 O44 101.8(4) . .
O30 Nb2 O44 94.9(3) . .
O35 Nb2 O22 100.6(4) . .
O30 Nb2 O22 152.5(3) . .
O44 Nb2 O22 90.1(3) . .
O35 Nb2 O2 99.9(4) . .
O30 Nb2 O2 88.3(3) . .
O44 Nb2 O2 156.4(4) . .
O22 Nb2 O2 77.0(3) . .
O35 Nb2 O38 169.0(4) . .
O30 Nb2 O38 85.7(3) . .
O44 Nb2 O38 73.7(3) . .
O22 Nb2 O38 69.7(3) . .
O2 Nb2 O38 83.3(3) . .
O35 Nb2 V3 102.0(3) . .
O30 Nb2 V3 122.6(2) . .
O44 Nb2 V3 127.5(3) . .
O22 Nb2 V3 39.8(2) . .
O2 Nb2 V3 37.3(2) . .
O38 Nb2 V3 74.10(18) . .
O17 Nb3 O32 103.0(4) . .
O17 Nb3 O29 103.0(3) . .
O32 Nb3 O29 94.7(3) . .
O17 Nb3 O9 101.7(4) . .
O32 Nb3 O9 152.3(3) . .
O29 Nb3 O9 91.8(3) . .
O17 Nb3 O24 98.5(4) . .
O32 Nb3 O24 85.9(3) . .
O29 Nb3 O24 157.7(3) . .
O9 Nb3 O24 78.2(3) . .
O17 Nb3 O28 172.0(4) . .
O32 Nb3 O28 84.9(3) . .
O29 Nb3 O28 74.7(3) . .
O9 Nb3 O28 70.9(3) . .
O24 Nb3 O28 83.2(3) . .
O17 Nb3 V3 101.7(3) . .
O32 Nb3 V3 120.6(2) . .
O29 Nb3 V3 130.1(2) . .
O9 Nb3 V3 40.8(2) . .
O24 Nb3 V3 37.4(2) . .
O28 Nb3 V3 74.80(19) . .
O27 Nb4 O39 102.0(4) . .
O27 Nb4 O21 104.1(4) . .
O39 Nb4 O21 96.1(4) . .
O27 Nb4 O13 99.7(3) . .
O39 Nb4 O13 91.2(3) . .
O21 Nb4 O13 153.1(3) . .
O27 Nb4 O19 98.6(4) . .
O39 Nb4 O19 158.0(3) . .
O21 Nb4 O19 86.4(4) . .
O13 Nb4 O19 77.6(3) . .
O27 Nb4 O23 169.0(3) . .
O39 Nb4 O23 74.5(3) . .
O21 Nb4 O23 86.7(3) . .
O13 Nb4 O23 70.3(3) . .
O19 Nb4 O23 83.8(3) . .
O27 Nb4 V2 100.7(3) . .
O39 Nb4 V2 128.6(2) . .
O21 Nb4 V2 121.8(3) . .
O13 Nb4 V2 39.6(2) . .
O19 Nb4 V2 38.0(2) . .
O23 Nb4 V2 74.57(19) . .
O46 Nb5 O21 105.1(4) . .
O46 Nb5 O44 100.4(4) . .
O21 Nb5 O44 95.8(4) . .
O46 Nb5 O7 100.8(3) . .
O21 Nb5 O7 151.8(3) . .
O44 Nb5 O7 90.3(4) . .
O46 Nb5 O5 101.4(4) . .
O21 Nb5 O5 86.9(4) . .
O44 Nb5 O5 156.5(3) . .
O7 Nb5 O5 77.1(3) . .
O46 Nb5 O38 168.1(3) . .
O21 Nb5 O38 86.1(3) . .
O44 Nb5 O38 74.0(3) . .
O7 Nb5 O38 69.2(3) . .
O5 Nb5 O38 82.9(3) . .
O46 Nb5 V4 103.2(3) . .
O21 Nb5 V4 121.5(3) . .
O44 Nb5 V4 127.6(2) . .
O7 Nb5 V4 39.7(3) . .
O5 Nb5 V4 37.5(2) . .
O38 Nb5 V4 73.4(2) . .
O1 Nb6 O30 103.0(4) . .
O1 Nb6 O39 100.4(4) . .
O30 Nb6 O39 94.3(3) . .
O1 Nb6 O8 100.3(4) . .
O30 Nb6 O8 88.6(3) . .
O39 Nb6 O8 157.9(4) . .
O1 Nb6 O3 101.6(4) . .
O30 Nb6 O3 153.9(3) . .
O39 Nb6 O3 89.9(3) . .
O8 Nb6 O3 78.4(3) . .
O1 Nb6 O23 170.1(3) . .
O30 Nb6 O23 85.6(3) . .
O39 Nb6 O23 73.9(3) . .
O8 Nb6 O23 84.5(3) . .
O3 Nb6 O23 70.8(3) . .
O1 Nb6 V1 103.2(3) . .
O30 Nb6 V1 123.2(2) . .
O39 Nb6 V1 128.5(2) . .
O8 Nb6 V1 37.5(2) . .
O3 Nb6 V1 40.9(2) . .
O23 Nb6 V1 75.31(17) . .
O45 Nb7 O4 101.7(4) . .
O45 Nb7 O31 101.1(4) . .
O4 Nb7 O31 95.1(3) . .
O45 Nb7 O26 98.9(4) . .
O4 Nb7 O26 87.6(3) . .
O31 Nb7 O26 158.8(3) . .
O45 Nb7 O37 102.3(4) . .
O4 Nb7 O37 153.8(3) . .
O31 Nb7 O37 90.5(3) . .
O26 Nb7 O37 78.4(3) . .
O45 Nb7 O15 171.8(4) . .
O4 Nb7 O15 85.8(3) . .
O31 Nb7 O15 74.5(3) . .
O26 Nb7 O15 84.8(3) . .
O37 Nb7 O15 71.1(3) . .
O45 Nb7 V2 103.4(3) . .
O4 Nb7 V2 122.3(3) . .
O31 Nb7 V2 128.9(2) . .
O26 Nb7 V2 37.7(2) . .
O37 Nb7 V2 40.7(2) . .
O15 Nb7 V2 74.96(19) . .
O42 Nb8 O4 101.9(4) . .
O42 Nb8 O29 101.0(3) . .
O4 Nb8 O29 93.9(3) . .
O42 Nb8 O16 102.7(4) . .
O4 Nb8 O16 152.9(3) . .
O29 Nb8 O16 92.3(3) . .
O42 Nb8 O6 99.5(3) . .
O4 Nb8 O6 86.3(3) . .
O29 Nb8 O6 159.0(3) . .
O16 Nb8 O6 78.7(3) . .
O42 Nb8 O28 172.5(3) . .
O4 Nb8 O28 84.7(3) . .
O29 Nb8 O28 74.8(3) . .
O16 Nb8 O28 71.5(3) . .
O6 Nb8 O28 84.3(3) . .
O42 Nb8 V1 103.5(3) . .
O4 Nb8 V1 121.4(2) . .
O29 Nb8 V1 130.6(3) . .
O16 Nb8 V1 40.8(2) . .
O6 Nb8 V1 37.9(2) . .
O28 Nb8 V1 75.5(2) . .
O43 Nb9 O10 103.1(4) . .
O43 Nb9 O7 99.6(3) . .
O10 Nb9 O7 82.2(4) . .
O43 Nb9 O24 103.4(4) . .
O10 Nb9 O24 86.9(3) . .
O7 Nb9 O24 156.3(3) . .
O43 Nb9 O22 98.8(4) . .
O10 Nb9 O22 157.1(3) . .
O7 Nb9 O22 100.9(4) . .
O24 Nb9 O22 81.4(3) . .
O43 Nb9 O38 166.1(4) . .
O10 Nb9 O38 87.0(3) . .
O7 Nb9 O38 72.0(3) . .
O24 Nb9 O38 86.4(3) . .
O22 Nb9 O38 72.8(3) . .
O43 Nb9 V3 103.6(3) . .
O10 Nb9 V3 124.0(2) . .
O7 Nb9 V3 138.7(3) . .
O24 Nb9 V3 39.2(3) . .
O22 Nb9 V3 42.2(2) . .
O38 Nb9 V3 77.8(2) . .
O43 Nb9 V4 104.3(3) . .
O10 Nb9 V4 39.7(2) . .
O7 Nb9 V4 42.5(3) . .
O24 Nb9 V4 124.0(3) . .
O22 Nb9 V4 139.1(2) . .
O38 Nb9 V4 77.2(2) . .
V3 Nb9 V4 150.78(8) . .
O36 Nb10 O5 103.8(4) . .
O36 Nb10 O12 100.9(4) . .
O5 Nb10 O12 82.5(4) . .
O36 Nb10 O19 103.3(4) . .
O5 Nb10 O19 86.8(3) . .
O12 Nb10 O19 155.3(4) . .
O36 Nb10 O37 99.0(4) . .
O5 Nb10 O37 156.4(4) . .
O12 Nb10 O37 99.4(3) . .
O19 Nb10 O37 81.9(3) . .
O36 Nb10 O15 165.0(4) . .
O5 Nb10 O15 87.9(3) . .
O12 Nb10 O15 71.0(3) . .
O19 Nb10 O15 86.5(3) . .
O37 Nb10 O15 70.8(3) . .
O36 Nb10 V4 105.3(3) . .
O5 Nb10 V4 40.2(2) . .
O12 Nb10 V4 42.3(3) . .
O19 Nb10 V4 124.2(3) . .
O37 Nb10 V4 137.4(2) . .
O15 Nb10 V4 77.46(18) . .
O36 Nb10 V2 104.0(3) . .
O5 Nb10 V2 123.7(3) . .
O12 Nb10 V2 137.0(2) . .
O19 Nb10 V2 39.4(2) . .
O37 Nb10 V2 42.5(2) . .
O15 Nb10 V2 76.23(18) . .
V4 Nb10 V2 149.64(8) . .
O18 Nb11 O3 101.5(4) . .
O18 Nb11 O6 102.3(4) . .
O3 Nb11 O6 83.2(3) . .
O18 Nb11 O26 101.1(4) . .
O3 Nb11 O26 156.9(3) . .
O6 Nb11 O26 87.4(3) . .
O18 Nb11 O13 100.7(4) . .
O3 Nb11 O13 99.7(3) . .
O6 Nb11 O13 155.7(3) . .
O26 Nb11 O13 80.7(3) . .
O18 Nb11 O23 168.1(3) . .
O3 Nb11 O23 72.2(3) . .
O6 Nb11 O23 87.2(3) . .
O26 Nb11 O23 86.3(3) . .
O13 Nb11 O23 71.1(3) . .
O18 Nb11 V1 104.7(3) . .
O3 Nb11 V1 43.3(2) . .
O6 Nb11 V1 39.9(2) . .
O26 Nb11 V1 124.8(2) . .
O13 Nb11 V1 138.3(2) . .
O23 Nb11 V1 77.90(18) . .
O18 Nb11 V2 103.5(3) . .
O3 Nb11 V2 136.8(2) . .
O6 Nb11 V2 124.2(2) . .
O26 Nb11 V2 39.5(2) . .
O13 Nb11 V2 41.3(2) . .
O23 Nb11 V2 76.30(19) . .
V1 Nb11 V2 150.43(8) . .
O40 Nb12 O2 101.4(4) . .
O40 Nb12 O8 101.4(4) . .
O2 Nb12 O8 88.8(3) . .
O40 Nb12 O9 101.6(4) . .
O2 Nb12 O9 81.4(3) . .
O8 Nb12 O9 156.4(3) . .
O40 Nb12 O16 102.0(4) . .
O2 Nb12 O16 155.9(3) . .
O8 Nb12 O16 81.2(3) . .
O9 Nb12 O16 99.1(3) . .
O40 Nb12 O28 169.0(4) . .
O2 Nb12 O28 86.2(3) . .
O8 Nb12 O28 86.6(3) . .
O9 Nb12 O28 71.5(3) . .
O16 Nb12 O28 71.4(3) . .
O40 Nb12 V3 104.5(3) . .
O2 Nb12 V3 39.0(2) . .
O8 Nb12 V3 125.1(2) . .
O9 Nb12 V3 42.4(2) . .
O16 Nb12 V3 136.8(2) . .
O28 Nb12 V3 76.43(18) . .
O40 Nb12 V1 104.6(3) . .
O2 Nb12 V1 125.0(2) . .
O8 Nb12 V1 39.0(2) . .
O9 Nb12 V1 136.9(3) . .
O16 Nb12 V1 42.2(2) . .
O28 Nb12 V1 76.75(18) . .
V3 Nb12 V1 149.61(8) . .
O14 V1 O8 120.1(5) . .
O14 V1 O6 120.6(4) . .
O8 V1 O6 119.2(3) . .
O14 V1 O16 105.3(4) . .
O8 V1 O16 82.6(3) . .
O6 V1 O16 81.3(3) . .
O14 V1 O3 106.6(4) . .
O8 V1 O3 81.5(3) . .
O6 V1 O3 82.7(3) . .
O16 V1 O3 148.1(3) . .
O14 V1 Nb11 120.7(4) . .
O8 V1 Nb11 104.2(2) . .
O6 V1 Nb11 41.3(2) . .
O16 V1 Nb11 118.2(2) . .
O3 V1 Nb11 41.5(3) . .
O14 V1 Nb12 119.9(4) . .
O8 V1 Nb12 40.5(2) . .
O6 V1 Nb12 104.1(2) . .
O16 V1 Nb12 42.1(2) . .
O3 V1 Nb12 117.6(2) . .
Nb11 V1 Nb12 119.33(8) . .
O14 V1 Nb8 119.8(4) . .
O8 V1 Nb8 104.5(3) . .
O6 V1 Nb8 40.6(2) . .
O16 V1 Nb8 40.6(2) . .
O3 V1 Nb8 118.8(3) . .
Nb11 V1 Nb8 79.68(7) . .
Nb12 V1 Nb8 71.39(6) . .
O14 V1 Nb6 120.4(4) . .
O8 V1 Nb6 40.4(2) . .
O6 V1 Nb6 104.8(2) . .
O16 V1 Nb6 118.6(2) . .
O3 V1 Nb6 41.1(2) . .
Nb11 V1 Nb6 71.44(6) . .
Nb12 V1 Nb6 78.67(6) . .
Nb8 V1 Nb6 119.79(7) . .
O33 V2 O19 119.0(4) . .
O33 V2 O26 120.9(4) . .
O19 V2 O26 120.1(3) . .
O33 V2 O13 104.2(5) . .
O19 V2 O13 82.2(3) . .
O26 V2 O13 82.4(3) . .
O33 V2 O37 107.1(5) . .
O19 V2 O37 83.0(3) . .
O26 V2 O37 81.5(3) . .
O13 V2 O37 148.7(3) . .
O33 V2 Nb11 119.5(4) . .
O19 V2 Nb11 105.1(3) . .
O26 V2 Nb11 40.7(3) . .
O13 V2 Nb11 41.7(2) . .
O37 V2 Nb11 118.1(2) . .
O33 V2 Nb10 120.5(4) . .
O19 V2 Nb10 41.0(2) . .
O26 V2 Nb10 104.7(2) . .
O13 V2 Nb10 118.7(2) . .
O37 V2 Nb10 42.0(2) . .
Nb11 V2 Nb10 120.00(8) . .
O33 V2 Nb4 117.8(4) . .
O19 V2 Nb4 41.2(3) . .
O26 V2 Nb4 105.1(3) . .
O13 V2 Nb4 41.1(2) . .
O37 V2 Nb4 119.7(2) . .
Nb11 V2 Nb4 71.78(7) . .
Nb10 V2 Nb4 79.89(6) . .
O33 V2 Nb7 122.1(4) . .
O19 V2 Nb7 104.9(2) . .
O26 V2 Nb7 40.4(2) . .
O13 V2 Nb7 118.3(2) . .
O37 V2 Nb7 41.1(2) . .
Nb11 V2 Nb7 78.81(7) . .
Nb10 V2 Nb7 71.58(6) . .
Nb4 V2 Nb7 120.11(7) . .
O41 V3 O24 117.7(5) . .
O41 V3 O2 123.2(5) . .
O24 V3 O2 119.1(4) . .
O41 V3 O22 106.4(4) . .
O24 V3 O22 82.9(4) . .
O2 V3 O22 81.6(3) . .
O41 V3 O9 104.6(4) . .
O24 V3 O9 82.1(4) . .
O2 V3 O9 82.2(3) . .
O22 V3 O9 149.0(3) . .
O41 V3 Nb9 118.8(4) . .
O24 V3 Nb9 41.3(2) . .
O2 V3 Nb9 104.3(3) . .
O22 V3 Nb9 41.7(3) . .
O9 V3 Nb9 119.2(3) . .
O41 V3 Nb12 121.5(4) . .
O24 V3 Nb12 104.5(2) . .
O2 V3 Nb12 40.2(2) . .
O22 V3 Nb12 117.8(2) . .
O9 V3 Nb12 42.0(2) . .
Nb9 V3 Nb12 119.71(8) . .
O41 V3 Nb3 117.2(4) . .
O24 V3 Nb3 41.0(2) . .
O2 V3 Nb3 104.6(3) . .
O22 V3 Nb3 119.7(3) . .
O9 V3 Nb3 41.1(3) . .
Nb9 V3 Nb3 80.20(7) . .
Nb12 V3 Nb3 71.76(6) . .
O41 V3 Nb2 122.1(4) . .
O24 V3 Nb2 105.0(3) . .
O2 V3 Nb2 40.7(2) . .
O22 V3 Nb2 40.9(2) . .
O9 V3 Nb2 119.0(2) . .
Nb9 V3 Nb2 71.51(6) . .
Nb12 V3 Nb2 78.90(6) . .
Nb3 V3 Nb2 120.75(7) . .
O34 V4 O10 118.9(5) . .
O34 V4 O5 120.9(5) . .
O10 V4 O5 120.2(3) . .
O34 V4 O12 105.7(5) . .
O10 V4 O12 81.8(3) . .
O5 V4 O12 82.9(3) . .
O34 V4 O7 107.0(4) . .
O10 V4 O7 82.3(3) . .
O5 V4 O7 80.8(3) . .
O12 V4 O7 147.3(3) . .
O34 V4 Nb10 120.4(4) . .
O10 V4 Nb10 105.1(2) . .
O5 V4 Nb10 41.3(2) . .
O12 V4 Nb10 41.7(2) . .
O7 V4 Nb10 117.5(2) . .
O34 V4 Nb9 120.2(4) . .
O10 V4 Nb9 40.8(3) . .
O5 V4 Nb9 104.1(3) . .
O12 V4 Nb9 117.7(2) . .
O7 V4 Nb9 41.5(2) . .
Nb10 V4 Nb9 119.41(8) . .
O34 V4 Nb1 118.7(4) . .
O10 V4 Nb1 40.7(3) . .
O5 V4 Nb1 105.8(2) . .
O12 V4 Nb1 41.1(2) . .
O7 V4 Nb1 118.4(2) . .
Nb10 V4 Nb1 72.12(6) . .
Nb9 V4 Nb1 79.11(7) . .
O34 V4 Nb5 120.9(4) . .
O10 V4 Nb5 104.9(3) . .
O5 V4 Nb5 40.4(3) . .
O12 V4 Nb5 118.7(2) . .
O7 V4 Nb5 40.4(2) . .
Nb10 V4 Nb5 79.38(7) . .
Nb9 V4 Nb5 71.25(7) . .
Nb1 V4 Nb5 120.48(7) . .
N5 Cu1 N6 175.7(5) . .
N5 Cu1 N7 84.8(5) . .
N6 Cu1 N7 94.5(5) . .
N5 Cu1 N8 95.7(5) . .
N6 Cu1 N8 84.5(4) . .
N7 Cu1 N8 173.2(4) . .
N5 Cu1 O43 94.8(4) . .
N6 Cu1 O43 89.5(4) . .
N7 Cu1 O43 90.8(4) . .
N8 Cu1 O43 95.8(4) . .
N14 Cu2 N15 86.5(5) . .
N14 Cu2 N16 177.5(5) . .
N15 Cu2 N16 93.9(5) . .
N14 Cu2 N13 93.9(5) . .
N15 Cu2 N13 166.4(5) . .
N16 Cu2 N13 85.1(5) . .
N14 Cu2 O1W 93.3(4) . .
N15 Cu2 O1W 92.7(4) . .
N16 Cu2 O1W 89.2(4) . .
N13 Cu2 O1W 100.8(4) . .
N12 Cu3 N10 95.8(5) . .
N12 Cu3 N11 84.0(5) . .
N10 Cu3 N11 178.2(6) . .
N12 Cu3 N9 178.3(7) . .
N10 Cu3 N9 86.0(8) . .
N11 Cu3 N9 94.3(7) . .
N4 Cu4 N1 95.4(5) . .
N4 Cu4 N3 84.3(5) . .
N1 Cu4 N3 173.3(6) . .
N4 Cu4 N2 173.7(6) . .
N1 Cu4 N2 84.6(7) . .
N3 Cu4 N2 94.9(7) . .
N4 Cu4 O27 89.4(4) . .
N1 Cu4 O27 93.3(5) . .
N3 Cu4 O27 93.4(4) . .
N2 Cu4 O27 96.9(5) . .
N18 Cu5 N18 95.2(10) 2_756 .
N18 Cu5 N17 166.4(7) 2_756 .
N18 Cu5 N17 87.4(7) . .
N18 Cu5 N17 87.4(7) 2_756 2_756
N18 Cu5 N17 166.4(7) . 2_756
N17 Cu5 N17 93.3(8) . 2_756
C17 N17 Cu5 103.8(15) . .
C18 N18 Cu5 103.3(19) . .
N17 C17 C18 109(3) . .
N18 C18 C17 112(3) . .
N20 Cu6 N20 91.9(14) 2_656 .
N20 Cu6 N19 170.3(10) 2_656 .
N20 Cu6 N19 88.6(10) . .
N20 Cu6 N19 88.6(10) 2_656 2_656
N20 Cu6 N19 170.3(10) . 2_656
N19 Cu6 N19 92.6(15) . 2_656
N19 C19 C20 102(3) . .
N20 C20 C19 117(3) . .
C19 N19 Cu6 113(2) . .
C20 N20 Cu6 109.7(18) . .
C2 C1 N1 108(2) . .
C1 C2 N2 110.9(19) . .
N4 C3 C4 109.3(13) . .
N3 C4 C3 109.4(12) . .
N5 C5 C6 106.6(13) . .
N7 C6 C5 106.3(12) . .
N6 C7 C8 107.8(13) . .
N8 C8 C7 108.5(11) . .
C10 C9 N9 112(2) . .
C9 C10 N10 109(2) . .
N11 C11 C12 104.3(14) . .
N12 C12 C11 109.0(15) . .
C14 C13 N15 107.0(14) . .
C13 C14 N14 109.5(14) . .
N13 C15 C16 109.1(12) . .
N16 C16 C15 107.7(12) . .
C1 N1 Cu4 109.6(13) . .
C2 N2 Cu4 105.7(13) . .
C4 N3 Cu4 111.3(9) . .
C3 N4 Cu4 108.0(9) . .
C5 N5 Cu1 110.4(9) . .
C7 N6 Cu1 107.3(8) . .
C6 N7 Cu1 109.5(8) . .
C8 N8 Cu1 109.8(8) . .
C9 N9 Cu3 106.6(14) . .
C10 N10 Cu3 105.9(12) . .
C11 N11 Cu3 110.9(9) . .
C12 N12 Cu3 107.5(9) . .
C15 N13 Cu2 107.9(9) . .
C14 N14 Cu2 106.6(11) . .
C13 N15 Cu2 107.8(9) . .
C16 N16 Cu2 108.3(10) . .
V3 O2 Nb12 100.8(4) . .
V3 O2 Nb2 102.0(4) . .
Nb12 O2 Nb2 147.4(4) . .
Nb11 O3 V1 95.2(4) . .
Nb11 O3 Nb6 123.1(4) . .
V1 O3 Nb6 98.0(3) . .
Nb7 O4 Nb8 153.6(5) . .
V4 O5 Nb10 98.5(4) . .
V4 O5 Nb5 102.1(4) . .
Nb10 O5 Nb5 147.8(4) . .
V1 O6 Nb11 98.8(4) . .
V1 O6 Nb8 101.4(3) . .
Nb11 O6 Nb8 148.4(4) . .
Nb9 O7 V4 96.0(4) . .
Nb9 O7 Nb5 123.4(4) . .
V4 O7 Nb5 99.9(3) . .
V1 O8 Nb12 100.4(3) . .
V1 O8 Nb6 102.1(3) . .
Nb12 O8 Nb6 146.6(4) . .
Nb12 O9 V3 95.6(4) . .
Nb12 O9 Nb3 122.6(4) . .
V3 O9 Nb3 98.0(3) . .
V4 O10 Nb9 99.5(4) . .
V4 O10 Nb1 101.5(4) . .
Nb9 O10 Nb1 147.2(4) . .
Nb10 O12 V4 96.1(4) . .
Nb10 O12 Nb1 124.1(4) . .
V4 O12 Nb1 98.9(4) . .
V2 O13 Nb11 97.1(3) . .
V2 O13 Nb4 99.3(3) . .
Nb11 O13 Nb4 122.9(4) . .
As1 O15 Nb7 124.8(4) . .
As1 O15 Nb10 122.7(4) . .
Nb7 O15 Nb10 93.9(3) . .
As1 O15 Nb1 123.7(4) . .
Nb7 O15 Nb1 89.4(3) . .
Nb10 O15 Nb1 93.1(3) . .
Nb12 O16 Nb8 122.3(4) . .
Nb12 O16 V1 95.7(3) . .
Nb8 O16 V1 98.6(3) . .
V2 O19 Nb10 99.6(4) . .
V2 O19 Nb4 100.9(3) . .
Nb10 O19 Nb4 148.1(4) . .
Nb5 O21 Nb4 153.0(5) . .
Nb9 O22 V3 96.1(4) . .
Nb9 O22 Nb2 122.6(4) . .
V3 O22 Nb2 99.3(3) . .
As1 O23 Nb11 122.8(4) . .
As1 O23 Nb4 125.8(4) . .
Nb11 O23 Nb4 93.1(2) . .
As1 O23 Nb6 124.8(4) . .
Nb11 O23 Nb6 92.2(3) . .
Nb4 O23 Nb6 88.1(2) . .
V3 O24 Nb9 99.5(4) . .
V3 O24 Nb3 101.6(4) . .
Nb9 O24 Nb3 148.6(4) . .
V2 O26 Nb11 99.8(4) . .
V2 O26 Nb7 101.8(4) . .
Nb11 O26 Nb7 147.0(4) . .
Nb4 O27 Cu4 140.5(5) . .
As1 O28 Nb8 125.1(4) . .
As1 O28 Nb12 123.1(4) . .
Nb8 O28 Nb12 92.7(3) . .
As1 O28 Nb3 124.9(4) . .
Nb8 O28 Nb3 88.1(2) . .
Nb12 O28 Nb3 93.0(3) . .
Nb3 O29 Nb8 121.8(4) . .
Nb2 O30 Nb6 152.0(5) . .
Nb1 O31 Nb7 121.7(4) . .
Nb3 O32 Nb1 154.7(5) . .
Nb10 O37 V2 95.4(4) . .
Nb10 O37 Nb7 122.2(4) . .
V2 O37 Nb7 98.2(4) . .
As1 O38 Nb9 124.2(4) . .
As1 O38 Nb5 125.9(4) . .
Nb9 O38 Nb5 92.8(2) . .
As1 O38 Nb2 123.7(4) . .
Nb9 O38 Nb2 92.5(3) . .
Nb5 O38 Nb2 87.4(3) . .
Nb4 O39 Nb6 122.7(4) . .
Nb9 O43 Cu1 125.3(4) . .
Nb5 O44 Nb2 123.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O38 1.669(7) .
As1 O23 1.677(7) .
As1 O28 1.682(7) .
As1 O15 1.696(8) .
Nb1 O20 1.735(9) .
Nb1 O32 1.921(8) .
Nb1 O31 1.955(8) .
Nb1 O12 2.047(8) .
Nb1 O10 2.049(8) .
Nb1 O15 2.452(8) .
Nb1 V4 3.078(2) .
Nb2 O35 1.724(9) .
Nb2 O30 1.924(8) .
Nb2 O44 1.956(8) .
Nb2 O22 2.054(8) .
Nb2 O2 2.063(8) .
Nb2 O38 2.497(9) .
Nb2 V3 3.093(2) .
Nb3 O17 1.757(8) .
Nb3 O32 1.920(9) .
Nb3 O29 1.944(8) .
Nb3 O9 2.040(9) .
Nb3 O24 2.056(8) .
Nb3 O28 2.451(8) .
Nb3 V3 3.070(3) .
Nb4 O27 1.760(8) .
Nb4 O39 1.930(9) .
Nb4 O21 1.935(8) .
Nb4 O13 2.045(7) .
Nb4 O19 2.061(9) .
Nb4 O23 2.451(7) .
Nb4 V2 3.073(3) .
Nb5 O46 1.737(8) .
Nb5 O21 1.931(8) .
Nb5 O44 1.947(9) .
Nb5 O7 2.047(8) .
Nb5 O5 2.064(9) .
Nb5 O38 2.490(7) .
Nb5 V4 3.112(3) .
Nb6 O1 1.762(9) .
Nb6 O30 1.936(8) .
Nb6 O39 1.959(8) .
Nb6 O8 2.046(7) .
Nb6 O3 2.047(8) .
Nb6 O23 2.456(8) .
Nb6 V1 3.086(2) .
Nb7 O45 1.766(9) .
Nb7 O4 1.919(8) .
Nb7 O31 1.960(8) .
Nb7 O26 2.040(8) .
Nb7 O37 2.046(8) .
Nb7 O15 2.409(8) .
Nb7 V2 3.081(2) .
Nb8 O42 1.748(7) .
Nb8 O4 1.940(8) .
Nb8 O29 1.951(7) .
Nb8 O16 2.020(8) .
Nb8 O6 2.037(8) .
Nb8 O28 2.444(7) .
Nb8 V1 3.067(3) .
Nb9 O43 1.679(8) .
Nb9 O10 1.966(9) .
Nb9 O7 1.979(8) .
Nb9 O24 1.984(8) .
Nb9 O22 1.984(9) .
Nb9 O38 2.406(8) .
Nb9 V3 2.967(3) .
Nb9 V4 2.970(3) .
Nb10 O36 1.653(9) .
Nb10 O5 1.978(8) .
Nb10 O12 1.982(8) .
Nb10 O19 1.987(8) .
Nb10 O37 2.010(8) .
Nb10 O15 2.448(8) .
Nb10 V4 2.965(3) .
Nb10 V2 2.989(3) .
Nb11 O18 1.670(8) .
Nb11 O3 1.969(9) .
Nb11 O6 1.977(7) .
Nb11 O26 1.979(9) .
Nb11 O13 2.002(7) .
Nb11 O23 2.444(7) .
Nb11 V1 2.962(3) .
Nb11 V2 2.988(3) .
Nb12 O40 1.655(9) .
Nb12 O2 1.964(8) .
Nb12 O8 1.982(7) .
Nb12 O9 2.009(8) .
Nb12 O16 2.021(8) .
Nb12 O28 2.446(9) .
Nb12 V3 2.989(3) .
Nb12 V1 2.999(3) .
V1 O14 1.617(9) .
V1 O8 1.920(8) .
V1 O6 1.923(8) .
V1 O16 2.025(8) .
V1 O3 2.041(8) .
V2 O33 1.623(9) .
V2 O19 1.924(8) .
V2 O26 1.927(8) .
V2 O13 1.986(9) .
V2 O37 2.030(9) .
V3 O41 1.620(9) .
V3 O24 1.903(9) .
V3 O2 1.915(8) .
V3 O22 2.005(8) .
V3 O9 2.027(8) .
V4 O34 1.618(9) .
V4 O10 1.923(8) .
V4 O5 1.936(8) .
V4 O12 2.005(9) .
V4 O7 2.017(9) .
Cu1 N5 1.985(12) .
Cu1 N6 1.996(11) .
Cu1 N7 2.000(11) .
Cu1 N8 2.004(11) .
Cu1 O43 2.363(8) .
Cu2 N14 1.965(12) .
Cu2 N15 1.992(11) .
Cu2 N16 2.009(12) .
Cu2 N13 2.033(11) .
Cu2 O1W 2.389(10) .
Cu3 N12 1.968(12) .
Cu3 N10 2.008(15) .
Cu3 N11 2.020(14) .
Cu3 N9 2.020(16) .
Cu4 N4 1.986(11) .
Cu4 N1 1.996(14) .
Cu4 N3 2.017(13) .
Cu4 N2 2.023(15) .
Cu4 O27 2.275(8) .
Cu5 N18 2.036(19) 2_756
Cu5 N18 2.036(19) .
Cu5 N17 2.064(14) .
Cu5 N17 2.064(14) 2_756
N17 C17 1.45(3) .
N18 C18 1.41(4) .
C17 C18 1.51(4) .
Cu6 N20 1.89(2) 2_656
Cu6 N20 1.89(2) .
Cu6 N19 1.96(2) .
Cu6 N19 1.96(2) 2_656
C19 N19 1.49(4) .
C19 C20 1.63(4) .
C20 N20 1.37(3) .
C1 C2 1.43(3) .
C1 N1 1.45(2) .
C2 N2 1.51(3) .
C3 N4 1.472(17) .
C3 C4 1.51(2) .
C4 N3 1.42(2) .
C5 N5 1.51(2) .
C5 C6 1.53(2) .
C6 N7 1.495(19) .
C7 N6 1.458(18) .
C7 C8 1.504(19) .
C8 N8 1.465(19) .
C9 C10 1.45(3) .
C9 N9 1.48(3) .
C10 N10 1.48(3) .
C11 N11 1.48(2) .
C11 C12 1.50(2) .
C12 N12 1.48(2) .
C13 C14 1.47(2) .
C13 N15 1.50(2) .
C14 N14 1.49(2) .
C15 N13 1.452(19) .
C15 C16 1.52(2) .
C16 N16 1.472(18) .
