#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:51:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179493 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339064.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_4339064
loop_
_publ_author_name
'Dong, Bao-xia'
'Peng, Jun'
'Gómez-García, Carlos J'
'Benmansour, Samia'
'Jia, Heng-qing'
'Hu, Ning-hai'
_publ_section_title
;
 High-dimensional assembly depending on polyoxoanion templates, metal ion
 coordination geometries, and a flexible bis(imidazole) ligand.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5933
_journal_page_last               5941
_journal_paper_doi               10.1021/ic070007i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C40 H58 As8 Cu4 N16 O43 V14'
_chemical_formula_weight         3017.70
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.706(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   56.305(10)
_cell_length_b                   14.621(3)
_cell_length_c                   22.372(4)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.85
_cell_volume                     17228(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'CCD area detector'
_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  0.2685
_diffrn_reflns_av_sigmaI/netI    0.4020
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.549
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11648
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.696
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         15119
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.706
_refine_ls_R_factor_all          0.2536
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                4169
_reflns_number_total             15119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070007i-file002.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        17227(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339064
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 -0.07999(3) 1.34000(12) -0.29632(9) 0.0447(5) Uani 1 1 d .
As2 As -0.04556(3) 1.16631(13) -0.22630(9) 0.0409(5) Uani 1 1 d .
As3 As -0.12615(4) 0.91305(14) -0.38639(10) 0.0537(6) Uani 1 1 d .
As4 As -0.15997(3) 1.08631(14) -0.45741(8) 0.0500(6) Uani 1 1 d .
As5 As -0.14498(4) 0.89989(14) -0.11775(10) 0.0594(6) Uani 1 1 d .
As6 As -0.10121(4) 1.03255(14) -0.02870(9) 0.0503(6) Uani 1 1 d .
As7 As -0.20702(4) 1.22361(15) -0.24478(11) 0.0607(7) Uani 1 1 d .
As8 As -0.16385(4) 1.35671(14) -0.15768(11) 0.0678(7) Uani 1 1 d .
V1 V -0.07389(5) 1.29487(19) -0.13774(14) 0.0392(8) Uani 1 1 d .
V2 V -0.06206(5) 1.09470(19) -0.10570(13) 0.0346(7) Uani 1 1 d .
V3 V -0.08776(5) 0.9121(2) -0.14805(15) 0.0459(9) Uani 1 1 d .
V4 V -0.13653(5) 0.86350(19) -0.25470(14) 0.0417(8) Uani 1 1 d .
V5 V -0.18130(6) 0.9598(2) -0.35230(15) 0.0491(9) Uani 1 1 d .
V6 V -0.19441(5) 1.1618(2) -0.37363(14) 0.0423(8) Uani 1 1 d .
V7 V -0.17160(5) 1.3438(2) -0.31979(15) 0.0518(9) Uani 1 1 d .
V8 V -0.12036(5) 1.39391(19) -0.22487(14) 0.0399(8) Uani 1 1 d .
V9 V -0.13875(5) 1.2827(2) -0.38387(14) 0.0428(8) Uani 1 1 d .
V10 V -0.09780(5) 1.12652(19) -0.36329(13) 0.0347(8) Uani 1 1 d .
V11 V -0.07740(6) 0.9719(2) -0.25902(14) 0.0448(9) Uani 1 1 d .
V12 V -0.11009(6) 1.2472(2) -0.08055(16) 0.0566(10) Uani 1 1 d .
V13 V -0.15885(5) 1.12975(19) -0.11742(14) 0.0364(8) Uani 1 1 d .
V14 V -0.18858(6) 1.0089(2) -0.23797(16) 0.0536(9) Uani 1 1 d .
Cu1 Cu -0.19889(6) 1.8318(3) -0.50184(15) 0.1132(12) Uani 1 1 d .
Cu2 Cu -0.02186(5) 1.4101(2) -0.14584(15) 0.0931(10) Uani 1 1 d .
Cu3 Cu 0.04763(8) 0.5999(3) -0.02336(19) 0.1668(19) Uani 1 1 d .
Cu4 Cu 0.24503(5) 0.1541(2) 0.34510(15) 0.0942(10) Uani 1 1 d .
O1 O -0.19585(19) 1.0579(7) -0.3198(5) 0.045(3) Uani 1 1 d .
O2 O -0.05264(19) 1.2719(7) -0.2697(5) 0.048(3) Uani 1 1 d .
O3 O -0.2131(2) 0.9634(11) -0.2339(7) 0.096(5) Uani 1 1 d .
O4 O -0.05189(19) 1.3614(7) -0.0967(6) 0.052(3) Uani 1 1 d .
O5 O -0.08774(19) 1.3435(7) -0.2258(5) 0.040(3) Uani 1 1 d .
O6 O -0.10142(18) 1.2561(8) -0.3398(5) 0.047(3) Uani 1 1 d .
O7 O -0.1229(2) 0.9429(8) -0.0459(6) 0.061(4) Uani 1 1 d .
O8 O -0.1418(2) 1.3421(8) -0.4444(5) 0.061(4) Uani 1 1 d .
O9 O -0.1222(2) 1.1212(8) -0.0741(5) 0.057(4) Uani 1 1 d .
O10 O -0.16863(17) 0.9177(6) -0.2633(5) 0.036(3) Uani 1 1 d .
O11 O -0.17653(18) 1.0650(8) -0.4042(5) 0.049(3) Uani 1 1 d .
O12 O -0.08503(18) 1.0083(7) -0.0808(5) 0.041(3) Uani 1 1 d .
O13 O -0.10636(17) 1.3375(6) -0.1406(4) 0.029(3) Uani 1 1 d .
O14 O -0.13620(18) 1.3615(7) -0.3135(5) 0.038(3) Uani 1 1 d .
O15 O -0.06690(18) 1.0040(7) -0.1702(5) 0.043(3) Uani 1 1 d .
O16 O -0.1233(2) 0.8932(7) -0.1626(5) 0.048(3) Uani 1 1 d .
O17 O -0.15516(19) 1.3669(7) -0.2280(5) 0.050(3) Uani 1 1 d .
O18 O -0.10171(18) 0.8974(7) -0.2400(5) 0.039(3) Uani 1 1 d .
O19 O -0.1709(2) 1.2503(8) -0.3829(5) 0.058(4) Uani 1 1 d .
O20 O -0.0715(2) 0.8263(8) -0.1135(6) 0.066(4) Uani 1 1 d .
O21 O -0.1166(2) 1.5026(8) -0.2169(6) 0.067(4) Uani 1 1 d .
O22 O -0.1890(2) 1.4268(8) -0.3540(7) 0.071(4) Uani 1 1 d .
O23 O -0.1037(2) 1.2912(10) -0.0125(6) 0.086(5) Uani 1 1 d .
O24 O -0.1950(2) 1.3110(8) -0.1937(6) 0.064(4) Uani 1 1 d .
O25 O -0.1396(2) 0.7535(7) -0.2585(6) 0.067(4) Uani 1 1 d .
O26 O -0.2032(2) 0.8939(8) -0.3921(6) 0.073(4) Uani 1 1 d .
O27 O -0.1463(2) 1.2586(9) -0.1258(6) 0.071(4) Uiso 1 1 d .
O28 O -0.1615(2) 0.9956(9) -0.1526(5) 0.076(5) Uani 1 1 d .
O29 O -0.05884(19) 1.1904(7) -0.1669(5) 0.047(3) Uani 1 1 d .
O30 O -0.0567(2) 0.9093(8) -0.2716(6) 0.065(4) Uani 1 1 d .
O31 O -0.22094(19) 1.1747(8) -0.4271(6) 0.060(4) Uani 1 1 d .
O32 O -0.0352(2) 1.0835(8) -0.0523(6) 0.061(4) Uani 1 1 d .
O33 O -0.19269(19) 1.2476(7) -0.3028(6) 0.050(3) Uani 1 1 d .
O34 O -0.14730(19) 0.9129(7) -0.3443(5) 0.043(3) Uani 1 1 d .
O35 O -0.1339(2) 1.1493(7) -0.4042(5) 0.051(3) Uani 1 1 d .
O36 O -0.14394(19) 0.9777(8) -0.4516(5) 0.057(4) Uani 1 1 d .
O37 O -0.08029(18) 1.1998(7) -0.0856(5) 0.042(3) Uani 1 1 d .
O38 O -0.10462(19) 0.9948(8) -0.3432(5) 0.053(3) Uani 1 1 d .
O39 O -0.07103(19) 1.1029(7) -0.2781(5) 0.048(3) Uani 1 1 d .
O40 O -0.08478(19) 1.1246(8) -0.4147(5) 0.049(3) Uani 1 1 d .
O41 O -0.17242(19) 1.1345(8) -0.0673(5) 0.057(4) Uani 1 1 d .
O42 O -0.18582(19) 1.1352(8) -0.2035(5) 0.056(4) Uani 1 1 d .
N1 N -0.2215(3) 1.9230(11) -0.5458(8) 0.114(7) Uiso 1 1 d GD
C1 C -0.2451(4) 1.9382(17) -0.5390(12) 0.29(2) Uiso 1 1 d GD
H1A H -0.2525 1.9010 -0.5168 0.345 Uiso 1 1 calc R
C2 C -0.2554(4) 2.0194(18) -0.5716(12) 0.22(2) Uiso 1 1 d GD
H2A H -0.2709 2.0453 -0.5748 0.264 Uiso 1 1 calc R
N2 N -0.2382(4) 2.0543(12) -0.5986(8) 0.196(17) Uani 1 1 d GD
C3 C -0.2172(3) 1.9948(12) -0.5826(8) 0.096(8) Uiso 1 1 d GD
H3A H -0.2030 2.0017 -0.5944 0.116 Uiso 1 1 calc R
N3 N 0.2819(3) -0.0690(9) 0.4414(7) 0.090(6) Uani 1 1 d GD
C8 C 0.2608(2) -0.0271(10) 0.4014(7) 0.085(7) Uiso 1 1 d GD
H8A H 0.2447 -0.0529 0.3844 0.103 Uiso 1 1 calc R
N4 N 0.2673(2) 0.0590(9) 0.3905(6) 0.078(5) Uani 1 1 d GD
C9 C 0.2924(3) 0.0703(9) 0.4238(7) 0.071(6) Uiso 1 1 d GD
H9A H 0.3018 0.1230 0.4249 0.085 Uiso 1 1 calc R
C10 C 0.3015(2) -0.0089(10) 0.4552(6) 0.070(6) Uiso 1 1 d GD
H10A H 0.3182 -0.0199 0.4817 0.084 Uiso 1 1 calc R
N5 N -0.1772(3) 1.7303(9) -0.4587(6) 0.101(7) Uani 1 1 d GD
C11 C -0.1835(3) 1.6745(11) -0.4177(8) 0.102(8) Uiso 1 1 d GD
H11A H -0.1974 1.6814 -0.4049 0.122 Uiso 1 1 calc R
C12 C -0.1657(3) 1.6068(10) -0.3986(8) 0.120(9) Uiso 1 1 d GD
H12A H -0.1654 1.5595 -0.3706 0.144 Uiso 1 1 calc R
N6 N -0.1485(3) 1.6208(10) -0.4279(7) 0.088(6) Uani 1 1 d GD
C13 C -0.1556(3) 1.6971(11) -0.4650(7) 0.084(8) Uiso 1 1 d GD
H13A H -0.1472 1.7221 -0.4903 0.101 Uiso 1 1 calc R
N7 N -0.0621(3) 1.6288(11) -0.2374(8) 0.101(7) Uani 1 1 d GD
C20 C -0.0588(3) 1.5544(11) -0.2002(8) 0.087(8) Uiso 1 1 d GD
H20A H -0.0708 1.5321 -0.1843 0.105 Uiso 1 1 calc R
N8 N -0.0367(3) 1.5174(10) -0.1891(9) 0.114(8) Uani 1 1 d GD
C19 C -0.0219(3) 1.5778(14) -0.2099(11) 0.210(17) Uiso 1 1 d GD
H19A H -0.0046 1.5730 -0.2033 0.252 Uiso 1 1 calc R
C18 C -0.0389(4) 1.6481(13) -0.2433(10) 0.198(16) Uiso 1 1 d GD
H18A H -0.0352 1.6973 -0.2648 0.238 Uiso 1 1 calc R
N9 N -0.0011(2) 1.3127(8) -0.1236(6) 0.066(5) Uani 1 1 d GD
C23 C 0.0010(2) 1.2410(9) -0.0827(6) 0.056(5) Uiso 1 1 d GD
H23A H -0.0090 1.2354 -0.0576 0.067 Uiso 1 1 calc R
N10 N 0.0192(2) 1.1783(8) -0.0820(6) 0.074(5) Uani 1 1 d GD
C21 C 0.0304(2) 1.2061(10) -0.1215(7) 0.107(9) Uiso 1 1 d GD
H21A H 0.0441 1.1795 -0.1288 0.129 Uiso 1 1 calc R
C22 C 0.0171(3) 1.2840(9) -0.1496(6) 0.087(7) Uiso 1 1 d GD
H22A H 0.0199 1.3147 -0.1829 0.104 Uiso 1 1 calc R
N11 N 0.0061(4) 0.8176(11) -0.1192(8) 0.121(8) Uani 1 1 d GD
C28 C 0.0286(3) 0.7776(15) -0.0972(10) 0.165(15) Uiso 1 1 d GD
H28A H 0.0433 0.7976 -0.1035 0.198 Uiso 1 1 calc R
N12 N 0.0267(4) 0.7040(13) -0.0646(8) 0.128(9) Uani 1 1 d GD
C29 C 0.0030(5) 0.6986(15) -0.0665(11) 0.25(2) Uiso 1 1 d GD
H29A H -0.0036 0.6534 -0.0475 0.300 Uiso 1 1 calc R
C30 C -0.0098(3) 0.7688(18) -0.1002(11) 0.153(13) Uiso 1 1 d GD
H30A H -0.0268 0.7816 -0.1090 0.183 Uiso 1 1 calc R
N13 N 0.0660(3) 0.4935(11) -0.0016(8) 0.133(9) Uani 1 1 d GD
C33 C 0.0878(3) 0.4784(11) 0.0512(7) 0.119(9) Uiso 1 1 d GD
H33A H 0.0950 0.5189 0.0848 0.143 Uiso 1 1 calc R
N14 N 0.0970(3) 0.3924(12) 0.0451(9) 0.131(9) Uani 1 1 d GD
C32 C 0.0810(4) 0.3543(12) -0.0115(11) 0.221(18) Uiso 1 1 d GD
H32A H 0.0827 0.2969 -0.0273 0.266 Uiso 1 1 calc R
C31 C 0.0618(4) 0.4168(15) -0.0403(9) 0.231(18) Uiso 1 1 d GD
H31A H 0.0485 0.4087 -0.0789 0.277 Uiso 1 1 calc R
N15 N 0.1985(3) 0.3582(9) 0.2526(7) 0.085(6) Uani 1 1 d GD
C40 C 0.2214(3) 0.4018(9) 0.2713(8) 0.098(8) Uiso 1 1 d GD
H40A H 0.2241 0.4624 0.2627 0.118 Uiso 1 1 calc R
C39 C 0.2396(2) 0.3410(11) 0.3047(8) 0.120(9) Uiso 1 1 d GD
H39A H 0.2569 0.3529 0.3230 0.144 Uiso 1 1 calc R
N16 N 0.2280(3) 0.2598(8) 0.3068(7) 0.074(5) Uani 1 1 d GD
C38 C 0.2026(2) 0.2704(8) 0.2745(7) 0.066(6) Uiso 1 1 d GD
H38A H 0.1902 0.2257 0.2686 0.079 Uiso 1 1 calc R
C5 C 0.2694(5) -0.2533(18) 0.3826(13) 0.131(10) Uiso 1 1 d D
H5A H 0.2729 -0.2317 0.3455 0.157 Uiso 1 1 calc R
H5B H 0.2545 -0.2220 0.3841 0.157 Uiso 1 1 calc R
C6 C 0.2913(6) -0.235(2) 0.4412(15) 0.212(16) Uiso 1 1 d D
H6A H 0.2953 -0.2875 0.4691 0.254 Uiso 1 1 calc R
H6B H 0.3061 -0.2184 0.4311 0.254 Uiso 1 1 calc R
C7 C 0.2831(4) -0.1573(16) 0.4714(12) 0.109(9) Uiso 1 1 d D
H7A H 0.2664 -0.1712 0.4723 0.130 Uiso 1 1 calc R
H7B H 0.2946 -0.1527 0.5153 0.130 Uiso 1 1 calc R
C14 C -0.1276(5) 1.5732(18) -0.4201(13) 0.115(9) Uiso 1 1 d .
H14A H -0.1204 1.5925 -0.4516 0.138 Uiso 1 1 calc R
H14B H -0.1319 1.5089 -0.4273 0.138 Uiso 1 1 calc R
C15 C -0.1087(5) 1.5846(18) -0.3565(13) 0.126(10) Uiso 1 1 d .
H15A H -0.1162 1.5602 -0.3269 0.151 Uiso 1 1 calc R
H15B H -0.0947 1.5444 -0.3542 0.151 Uiso 1 1 calc R
C16 C -0.0975(5) 1.6714(18) -0.3305(13) 0.123(9) Uiso 1 1 d .
H16A H -0.1110 1.7165 -0.3438 0.147 Uiso 1 1 calc R
H16B H -0.0857 1.6872 -0.3515 0.147 Uiso 1 1 calc R
C17 C -0.0842(5) 1.6843(18) -0.2622(13) 0.118(9) Uiso 1 1 d .
H17A H -0.0794 1.7480 -0.2542 0.141 Uiso 1 1 calc R
H17B H -0.0957 1.6700 -0.2398 0.141 Uiso 1 1 calc R
C24 C 0.0274(4) 1.1050(13) -0.0414(10) 0.079(7) Uiso 1 1 d D
H24A H 0.0155 1.0921 -0.0200 0.095 Uiso 1 1 calc R
H24B H 0.0439 1.1176 -0.0093 0.095 Uiso 1 1 calc R
C25 C 0.0290(4) 1.0233(16) -0.0834(12) 0.118(9) Uiso 1 1 d D
H25A H 0.0398 1.0419 -0.1066 0.141 Uiso 1 1 calc R
H25B H 0.0378 0.9745 -0.0547 0.141 Uiso 1 1 calc R
C26 C 0.0060(4) 0.9835(16) -0.1301(12) 0.122(9) Uiso 1 1 d D
H26A H -0.0004 1.0246 -0.1664 0.146 Uiso 1 1 calc R
H26B H -0.0069 0.9782 -0.1108 0.146 Uiso 1 1 calc R
C27 C 0.0105(5) 0.8895(17) -0.1539(14) 0.156(12) Uiso 1 1 d D
H27A H -0.0006 0.8828 -0.1982 0.187 Uiso 1 1 calc R
H27B H 0.0279 0.8862 -0.1524 0.187 Uiso 1 1 calc R
C34 C 0.1187(4) 0.3547(17) 0.0915(13) 0.125(10) Uiso 1 1 d D
H34A H 0.1204 0.2917 0.0800 0.150 Uiso 1 1 calc R
H34B H 0.1161 0.3540 0.1321 0.150 Uiso 1 1 calc R
C35 C 0.1424(4) 0.4026(16) 0.1000(12) 0.124(9) Uiso 1 1 d D
H35A H 0.1410 0.4645 0.1139 0.149 Uiso 1 1 calc R
H35B H 0.1444 0.4066 0.0587 0.149 Uiso 1 1 calc R
C36 C 0.1662(4) 0.3600(15) 0.1470(10) 0.094(8) Uiso 1 1 d D
H36A H 0.1639 0.2942 0.1462 0.112 Uiso 1 1 calc R
H36B H 0.1802 0.3723 0.1323 0.112 Uiso 1 1 calc R
C37 C 0.1736(4) 0.3907(16) 0.2130(12) 0.101(8) Uiso 1 1 d .
H37A H 0.1734 0.4570 0.2138 0.122 Uiso 1 1 calc R
H37B H 0.1611 0.3691 0.2306 0.122 Uiso 1 1 calc R
O1W O -0.1284(3) 1.1296(10) -0.2407(8) 0.110(5) Uani 1 1 d .
C4 C 0.2649(8) -0.357(2) 0.378(2) 0.25(2) Uiso 1 1 d D
H4B H 0.2496 -0.3570 0.3404 0.378 Uiso 1 1 calc R
H4C H 0.2781 -0.3731 0.3613 0.378 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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'
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
O2 As1 O6 98.1(5) . .
O2 As1 O5 100.2(5) . .
O6 As1 O5 100.1(5) . .
O39 As2 O29 97.8(5) . .
O39 As2 O2 97.1(5) . .
O29 As2 O2 99.4(5) . .
O36 As3 O38 100.1(5) . .
O36 As3 O34 98.7(5) . .
O38 As3 O34 100.1(5) . .
O11 As4 O35 98.4(5) . .
O11 As4 O36 99.4(5) . .
O35 As4 O36 97.7(5) . .
O28 As5 O7 102.6(5) . .
O28 As5 O16 98.9(5) . .
O7 As5 O16 97.3(5) . .
O7 As6 O12 101.0(5) . .
O7 As6 O9 98.5(5) . .
O12 As6 O9 99.3(5) . .
O24 As7 O42 99.5(5) . .
O24 As7 O33 99.6(5) . .
O42 As7 O33 97.3(5) . .
O27 As8 O24 101.7(5) . .
O27 As8 O17 97.7(6) . .
O24 As8 O17 99.4(5) . .
O4 V1 O13 111.2(5) . .
O4 V1 O37 111.5(5) . .
O13 V1 O37 82.8(4) . .
O4 V1 O29 109.2(5) . .
O13 V1 O29 139.6(4) . .
O37 V1 O29 80.5(5) . .
O4 V1 O5 107.9(5) . .
O13 V1 O5 79.3(4) . .
O37 V1 O5 140.3(4) . .
O29 V1 O5 90.8(4) . .
O4 V1 V12 115.2(5) . .
O13 V1 V12 42.9(3) . .
O37 V1 V12 40.2(3) . .
O29 V1 V12 114.8(3) . .
O5 V1 V12 116.3(3) . .
O4 V1 V8 113.6(4) . .
O13 V1 V8 39.0(3) . .
O37 V1 V8 115.5(3) . .
O29 V1 V8 122.3(3) . .
O5 V1 V8 40.4(3) . .
V12 V1 V8 79.24(11) . .
O4 V1 V2 113.2(4) . .
O13 V1 V2 116.8(3) . .
O37 V1 V2 40.0(3) . .
O29 V1 V2 40.9(3) . .
O5 V1 V2 124.0(3) . .
V12 V1 V2 77.88(11) . .
V8 V1 V2 133.08(12) . .
O32 V2 O15 110.2(5) . .
O32 V2 O37 110.1(5) . .
O15 V2 O37 139.7(4) . .
O32 V2 O29 107.2(5) . .
O15 V2 O29 89.5(4) . .
O37 V2 O29 78.1(4) . .
O32 V2 O12 105.3(5) . .
O15 V2 O12 80.8(4) . .
O37 V2 O12 89.3(4) . .
O29 V2 O12 147.5(4) . .
O32 V2 V3 111.9(4) . .
O15 V2 V3 39.2(3) . .
O37 V2 V3 121.7(3) . .
O29 V2 V3 123.3(3) . .
O12 V2 V3 41.7(3) . .
O32 V2 V1 110.6(4) . .
O15 V2 V1 122.1(3) . .
O37 V2 V1 38.6(3) . .
O29 V2 V1 39.8(3) . .
O12 V2 V1 124.0(3) . .
V3 V2 V1 137.50(12) . .
O20 V3 O16 110.8(6) . .
O20 V3 O18 112.1(6) . .
O16 V3 O18 78.4(4) . .
O20 V3 O15 111.8(5) . .
O16 V3 O15 137.2(5) . .
O18 V3 O15 82.0(4) . .
O20 V3 O12 108.0(6) . .
O16 V3 O12 91.5(4) . .
O18 V3 O12 139.7(4) . .
O15 V3 O12 79.5(4) . .
O20 V3 V11 113.7(5) . .
O16 V3 V11 114.4(3) . .
O18 V3 V11 41.2(3) . .
O15 V3 V11 41.6(3) . .
O12 V3 V11 116.4(3) . .
O20 V3 V4 114.0(5) . .
O16 V3 V4 40.0(3) . .
O18 V3 V4 38.8(3) . .
O15 V3 V4 114.9(3) . .
O12 V3 V4 124.1(3) . .
V11 V3 V4 78.15(11) . .
O20 V3 V2 114.6(5) . .
O16 V3 V2 122.1(3) . .
O18 V3 V2 113.6(3) . .
O15 V3 V2 37.9(3) . .
O12 V3 V2 41.6(3) . .
V11 V3 V2 77.41(11) . .
V4 V3 V2 131.04(13) . .
O25 V4 O10 109.0(5) . .
O25 V4 O18 110.4(5) . .
O10 V4 O18 140.6(4) . .
O25 V4 O16 105.5(6) . .
O10 V4 O16 90.4(4) . .
O18 V4 O16 77.4(4) . .
O25 V4 O34 108.4(5) . .
O10 V4 O34 79.1(4) . .
O18 V4 O34 90.4(4) . .
O16 V4 O34 146.1(4) . .
O25 V4 V3 109.1(5) . .
O10 V4 V3 122.9(3) . .
O18 V4 V3 38.8(3) . .
O16 V4 V3 39.0(3) . .
O34 V4 V3 124.9(3) . .
O25 V4 V5 112.1(5) . .
O10 V4 V5 39.0(3) . .
O18 V4 V5 122.5(3) . .
O16 V4 V5 123.9(3) . .
O34 V4 V5 40.1(3) . .
V3 V4 V5 138.74(13) . .
O26 V5 O1 108.6(6) . .
O26 V5 O10 108.3(5) . .
O1 V5 O10 84.3(4) . .
O26 V5 O34 112.2(6) . .
O1 V5 O34 138.9(4) . .
O10 V5 O34 78.9(4) . .
O26 V5 O11 112.5(6) . .
O1 V5 O11 78.9(5) . .
O10 V5 O11 139.0(4) . .
O34 V5 O11 89.7(4) . .
O26 V5 V14 109.5(5) . .
O1 V5 V14 41.3(3) . .
O10 V5 V14 43.7(3) . .
O34 V5 V14 116.8(3) . .
O11 V5 V14 115.0(4) . .
O26 V5 V4 114.2(5) . .
O1 V5 V4 115.6(4) . .
O10 V5 V4 38.1(3) . .
O34 V5 V4 40.9(3) . .
O11 V5 V4 121.7(3) . .
V14 V5 V4 79.40(12) . .
O26 V5 V6 114.1(5) . .
O1 V5 V6 38.8(3) . .
O10 V5 V6 116.4(3) . .
O34 V5 V6 121.5(3) . .
O11 V5 V6 40.3(3) . .
V14 V5 V6 77.88(11) . .
V4 V5 V6 131.08(13) . .
O31 V6 O19 110.3(6) . .
O31 V6 O1 109.2(5) . .
O19 V6 O1 140.5(5) . .
O31 V6 O11 106.6(6) . .
O19 V6 O11 89.4(5) . .
O1 V6 O11 78.2(4) . .
O31 V6 O33 107.3(6) . .
O19 V6 O33 79.7(5) . .
O1 V6 O33 90.0(5) . .
O11 V6 O33 146.1(4) . .
O31 V6 V7 110.9(5) . .
O19 V6 V7 40.0(4) . .
O1 V6 V7 122.9(3) . .
O11 V6 V7 124.7(3) . .
O33 V6 V7 40.0(3) . .
O31 V6 V5 110.5(5) . .
O19 V6 V5 122.3(4) . .
O1 V6 V5 37.8(3) . .
O11 V6 V5 40.5(3) . .
O33 V6 V5 123.0(3) . .
V7 V6 V5 138.52(13) . .
O22 V7 O17 111.0(6) . .
O22 V7 O33 109.3(5) . .
O17 V7 O33 90.8(5) . .
O22 V7 O14 112.0(5) . .
O17 V7 O14 79.1(4) . .
O33 V7 O14 138.5(4) . .
O22 V7 O19 110.6(6) . .
O17 V7 O19 138.3(5) . .
O33 V7 O19 79.0(5) . .
O14 V7 O19 82.3(4) . .
O22 V7 V9 113.5(5) . .
O17 V7 V9 115.5(3) . .
O33 V7 V9 114.7(4) . .
O14 V7 V9 41.9(3) . .
O19 V7 V9 40.9(3) . .
O22 V7 V8 115.6(5) . .
O17 V7 V8 40.4(3) . .
O33 V7 V8 122.2(4) . .
O14 V7 V8 38.9(3) . .
O19 V7 V8 114.6(3) . .
V9 V7 V8 78.50(11) . .
O22 V7 V6 112.4(5) . .
O17 V7 V6 123.2(3) . .
O33 V7 V6 40.9(3) . .
O14 V7 V6 115.0(3) . .
O19 V7 V6 38.5(3) . .
V9 V7 V6 77.49(12) . .
V8 V7 V6 131.64(13) . .
O21 V8 O14 110.7(6) . .
O21 V8 O13 108.6(5) . .
O14 V8 O13 140.7(4) . .
O21 V8 O17 107.0(5) . .
O14 V8 O17 79.7(4) . .
O13 V8 O17 90.4(4) . .
O21 V8 O5 106.5(5) . .
O14 V8 O5 89.5(4) . .
O13 V8 O5 78.1(4) . .
O17 V8 O5 146.6(4) . .
O21 V8 V7 112.1(5) . .
O14 V8 V7 39.9(3) . .
O13 V8 V7 122.6(3) . .
O17 V8 V7 40.0(3) . .
O5 V8 V7 124.2(3) . .
O21 V8 V1 110.7(5) . .
O14 V8 V1 121.8(3) . .
O13 V8 V1 38.0(3) . .
O17 V8 V1 123.3(4) . .
O5 V8 V1 40.2(3) . .
V7 V8 V1 137.26(13) . .
O8 V9 O19 109.8(5) . .
O8 V9 O14 109.3(5) . .
O19 V9 O14 86.3(5) . .
O8 V9 O6 107.8(5) . .
O19 V9 O6 141.9(5) . .
O14 V9 O6 87.3(4) . .
O8 V9 O35 108.6(6) . .
O19 V9 O35 88.1(5) . .
O14 V9 O35 141.3(4) . .
O6 V9 O35 74.2(4) . .
O8 V9 V7 111.7(5) . .
O19 V9 V7 43.6(4) . .
O14 V9 V7 43.3(3) . .
O6 V9 V7 124.2(3) . .
O35 V9 V7 124.9(3) . .
O40 V10 O35 109.9(5) . .
O40 V10 O6 109.2(5) . .
O35 V10 O6 76.9(4) . .
O40 V10 O39 107.8(5) . .
O35 V10 O39 142.2(4) . .
O6 V10 O39 91.5(4) . .
O40 V10 O38 108.5(5) . .
O35 V10 O38 91.1(4) . .
O6 V10 O38 142.3(5) . .
O39 V10 O38 76.4(4) . .
O30 V11 O18 109.9(5) . .
O30 V11 O15 110.4(6) . .
O18 V11 O15 83.8(4) . .
O30 V11 O38 107.4(6) . .
O18 V11 O38 86.2(5) . .
O15 V11 O38 142.1(4) . .
O30 V11 O39 108.3(5) . .
O18 V11 O39 141.4(4) . .
O15 V11 O39 88.5(5) . .
O38 V11 O39 77.0(5) . .
O30 V11 V3 111.3(5) . .
O18 V11 V3 41.9(3) . .
O15 V11 V3 42.6(3) . .
O38 V11 V3 122.9(3) . .
O39 V11 V3 125.0(3) . .
O23 V12 O37 108.1(6) . .
O23 V12 O27 107.9(6) . .
O37 V12 O27 143.9(5) . .
O23 V12 O13 110.3(5) . .
O37 V12 O13 83.7(4) . .
O27 V12 O13 86.0(5) . .
O23 V12 O9 106.0(6) . .
O37 V12 O9 89.9(5) . .
O27 V12 O9 78.1(5) . .
O13 V12 O9 143.3(5) . .
O23 V12 V1 112.3(5) . .
O37 V12 V1 42.1(3) . .
O27 V12 V1 122.1(4) . .
O13 V12 V1 41.9(3) . .
O9 V12 V1 125.3(4) . .
O23 V12 V13 111.2(5) . .
O37 V12 V13 120.9(3) . .
O27 V12 V13 40.3(4) . .
O13 V12 V13 119.6(3) . .
O9 V12 V13 37.8(3) . .
V1 V12 V13 136.43(14) . .
O41 V13 O9 110.2(5) . .
O41 V13 O42 107.0(5) . .
O9 V13 O42 142.7(5) . .
O41 V13 O27 107.3(6) . .
O9 V13 O27 76.4(5) . .
O42 V13 O27 92.6(5) . .
O41 V13 O28 108.7(5) . .
O9 V13 O28 92.8(5) . .
O42 V13 O28 75.2(4) . .
O27 V13 O28 143.9(5) . .
O41 V13 V12 113.4(4) . .
O9 V13 V12 38.7(3) . .
O42 V13 V12 122.5(4) . .
O27 V13 V12 37.8(3) . .
O28 V13 V12 123.9(3) . .
O3 V14 O1 109.1(6) . .
O3 V14 O10 109.7(6) . .
O1 V14 O10 85.8(4) . .
O3 V14 O42 108.8(6) . .
O1 V14 O42 89.1(5) . .
O10 V14 O42 140.7(4) . .
O3 V14 O28 107.1(6) . .
O1 V14 O28 143.7(5) . .
O10 V14 O28 83.6(5) . .
O42 V14 O28 77.9(5) . .
O3 V14 V5 111.0(5) . .
O1 V14 V5 42.5(3) . .
O10 V14 V5 44.0(3) . .
O42 V14 V5 124.9(4) . .
O28 V14 V5 122.6(4) . .
N1 Cu1 N5 175.9(7) . .
N9 Cu2 N8 158.8(7) . .
N9 Cu2 O4 97.5(5) . .
N8 Cu2 O4 102.9(6) . .
N13 Cu3 N12 168.0(8) . .
N16 Cu4 N4 170.3(7) . .
V14 O1 V5 96.3(5) . .
V14 O1 V6 148.9(6) . .
V5 O1 V6 103.4(5) . .
As1 O2 As2 132.4(6) . .
V1 O4 Cu2 116.4(6) . .
As1 O5 V1 137.6(6) . .
As1 O5 V8 122.5(5) . .
V1 O5 V8 99.4(4) . .
As1 O6 V10 134.1(5) . .
As1 O6 V9 121.9(6) . .
V10 O6 V9 103.9(5) . .
As6 O7 As5 133.2(7) . .
As6 O9 V13 133.9(6) . .
As6 O9 V12 122.3(6) . .
V13 O9 V12 103.5(5) . .
V4 O10 V14 150.5(6) . .
V4 O10 V5 102.9(5) . .
V14 O10 V5 92.3(4) . .
As4 O11 V6 123.5(6) . .
As4 O11 V5 137.1(6) . .
V6 O11 V5 99.2(5) . .
As6 O12 V2 126.2(5) . .
As6 O12 V3 135.6(6) . .
V2 O12 V3 96.7(4) . .
V1 O13 V12 95.2(4) . .
V1 O13 V8 103.0(4) . .
V12 O13 V8 148.0(5) . .
V9 O14 V8 150.3(6) . .
V9 O14 V7 94.8(4) . .
V8 O14 V7 101.2(5) . .
V2 O15 V11 149.6(6) . .
V2 O15 V3 102.9(5) . .
V11 O15 V3 95.8(5) . .
As5 O16 V3 138.6(6) . .
As5 O16 V4 120.3(6) . .
V3 O16 V4 101.0(5) . .
As8 O17 V7 136.3(6) . .
As8 O17 V8 123.6(6) . .
V7 O17 V8 99.6(4) . .
V11 O18 V4 150.6(6) . .
V11 O18 V3 96.9(4) . .
V4 O18 V3 102.4(5) . .
V9 O19 V6 151.4(7) . .
V9 O19 V7 95.6(5) . .
V6 O19 V7 101.5(5) . .
As7 O24 As8 133.1(7) . .
As8 O27 V12 128.6(7) . .
As8 O27 V13 129.1(7) . .
V12 O27 V13 101.9(6) . .
As5 O28 V14 128.9(8) . .
As5 O28 V13 129.7(6) . .
V14 O28 V13 101.4(6) . .
As2 O29 V1 138.3(6) . .
As2 O29 V2 122.3(5) . .
V1 O29 V2 99.3(5) . .
As7 O33 V7 137.8(7) . .
As7 O33 V6 123.0(6) . .
V7 O33 V6 99.1(5) . .
As3 O34 V5 140.0(6) . .
As3 O34 V4 120.7(5) . .
V5 O34 V4 98.9(5) . .
As4 O35 V10 134.7(6) . .
As4 O35 V9 119.9(5) . .
V10 O35 V9 105.0(5) . .
As3 O36 As4 131.8(6) . .
V12 O37 V1 97.7(5) . .
V12 O37 V2 148.6(6) . .
V1 O37 V2 101.4(5) . .
As3 O38 V11 124.3(6) . .
As3 O38 V10 132.5(6) . .
V11 O38 V10 103.0(5) . .
As2 O39 V10 134.6(6) . .
As2 O39 V11 121.7(6) . .
V10 O39 V11 103.6(5) . .
As7 O42 V14 121.9(6) . .
As7 O42 V13 132.3(6) . .
V14 O42 V13 105.5(5) . .
C1 N1 C3 108.0 . .
C1 N1 Cu1 123.4(13) . .
C3 N1 Cu1 128.0(13) . .
N1 C1 C2 108.0 . .
N1 C1 H1A 126.0 . .
C2 C1 H1A 126.0 . .
C1 C2 N2 108.0 . .
C1 C2 H2A 126.0 . .
N2 C2 H2A 126.0 . .
C3 N2 C2 108.0 . .
C3 N2 C4 117(3) . 3_474
C2 N2 C4 133(3) . 3_474
N2 C3 N1 108.0 . .
N2 C3 H3A 126.0 . .
N1 C3 H3A 126.0 . .
C8 N3 C10 108.0 . .
C8 N3 C7 126.5(15) . .
C10 N3 C7 125.0(15) . .
N3 C8 N4 108.0 . .
N3 C8 H8A 126.0 . .
N4 C8 H8A 126.0 . .
C8 N4 C9 108.0 . .
C8 N4 Cu4 127.2(10) . .
C9 N4 Cu4 124.4(9) . .
C10 C9 N4 108.0 . .
C10 C9 H9A 126.0 . .
N4 C9 H9A 126.0 . .
N3 C10 C9 108.0 . .
N3 C10 H10A 126.0 . .
C9 C10 H10A 126.0 . .
C13 N5 C11 108.0 . .
C13 N5 Cu1 130.2(11) . .
C11 N5 Cu1 121.6(11) . .
N5 C11 C12 108.0 . .
N5 C11 H11A 126.0 . .
C12 C11 H11A 126.0 . .
C11 C12 N6 108.0 . .
C11 C12 H12A 126.0 . .
N6 C12 H12A 126.0 . .
C14 N6 C12 127.3(17) . .
C14 N6 C13 124.6(17) . .
C12 N6 C13 108.0 . .
N5 C13 N6 108.0 . .
N5 C13 H13A 126.0 . .
N6 C13 H13A 126.0 . .
C20 N7 C18 106.9 . .
C20 N7 C17 128.1(17) . .
C18 N7 C17 124.8(17) . .
N8 C20 N7 112.0 . .
N8 C20 H20A 124.0 . .
N7 C20 H20A 124.0 . .
C20 N8 C19 108.5 . .
C20 N8 Cu2 132.1(12) . .
C19 N8 Cu2 119.1(12) . .
N8 C19 C18 104.9 . .
N8 C19 H19A 127.5 . .
C18 C19 H19A 127.5 . .
N7 C18 C19 106.6 . .
N7 C18 H18A 126.7 . .
C19 C18 H18A 126.7 . .
C23 N9 C22 98.1 . .
C23 N9 Cu2 133.5(9) . .
C22 N9 Cu2 128.2(9) . .
N10 C23 N9 114.3 . .
N10 C23 H23A 122.9 . .
N9 C23 H23A 122.9 . .
C21 N10 C23 108.6 . .
C21 N10 C24 123.6(13) . .
C23 N10 C24 127.2(13) . .
N10 C21 C22 104.2 . .
N10 C21 H21A 127.9 . .
C22 C21 H21A 127.9 . .
C21 C22 N9 114.4 . .
C21 C22 H22A 122.8 . .
N9 C22 H22A 122.8 . .
C28 N11 C30 108.0 . .
C28 N11 C27 102(2) . .
C30 N11 C27 150(2) . .
N11 C28 N12 108.0 . .
N11 C28 H28A 126.0 . .
N12 C28 H28A 126.0 . .
C28 N12 C29 108.0 . .
C28 N12 Cu3 138.0(18) . .
C29 N12 Cu3 113.7(18) . .
C30 C29 N12 108.0 . .
C30 C29 H29A 126.0 . .
N12 C29 H29A 126.0 . .
C29 C30 N11 108.0 . .
C29 C30 H30A 126.0 . .
N11 C30 H30A 126.0 . .
C31 N13 C33 108.0 . .
C31 N13 Cu3 124.3(12) . .
C33 N13 Cu3 127.4(13) . .
N14 C33 N13 108.0 . .
N14 C33 H33A 126.0 . .
N13 C33 H33A 126.0 . .
C33 N14 C32 108.0 . .
C33 N14 C34 122.7(18) . .
C32 N14 C34 129.3(18) . .
C31 C32 N14 108.0 . .
C31 C32 H32A 126.0 . .
N14 C32 H32A 126.0 . .
C32 C31 N13 108.0 . .
C32 C31 H31A 126.0 . .
N13 C31 H31A 126.0 . .
C38 N15 C40 108.0 . .
C38 N15 C37 122.1(14) . .
C40 N15 C37 129.8(14) . .
C39 C40 N15 108.0 . .
C39 C40 H40A 126.0 . .
N15 C40 H40A 126.0 . .
C40 C39 N16 108.0 . .
C40 C39 H39A 126.0 . .
N16 C39 H39A 126.0 . .
C39 N16 C38 108.0 . .
C39 N16 Cu4 124.3(9) . .
C38 N16 Cu4 127.7(9) . .
N15 C38 N16 108.0 . .
N15 C38 H38A 126.0 . .
N16 C38 H38A 126.0 . .
C6 C5 C4 108(3) . .
C6 C5 H5A 110.1 . .
C4 C5 H5A 110.1 . .
C6 C5 H5B 110.1 . .
C4 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
C7 C6 C5 105(2) . .
C7 C6 H6A 110.8 . .
C5 C6 H6A 110.8 . .
C7 C6 H6B 110.8 . .
C5 C6 H6B 110.8 . .
H6A C6 H6B 108.9 . .
N3 C7 C6 116(2) . .
N3 C7 H7A 108.2 . .
C6 C7 H7A 108.2 . .
N3 C7 H7B 108.2 . .
C6 C7 H7B 108.2 . .
H7A C7 H7B 107.4 . .
N6 C14 C15 112(2) . .
N6 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
N6 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C16 C15 C14 124(3) . .
C16 C15 H15A 106.3 . .
C14 C15 H15A 106.3 . .
C16 C15 H15B 106.3 . .
C14 C15 H15B 106.3 . .
H15A C15 H15B 106.4 . .
C15 C16 C17 122(3) . .
C15 C16 H16A 106.9 . .
C17 C16 H16A 106.9 . .
C15 C16 H16B 106.9 . .
C17 C16 H16B 106.9 . .
H16A C16 H16B 106.7 . .
N7 C17 C16 113(2) . .
N7 C17 H17A 109.0 . .
C16 C17 H17A 109.0 . .
N7 C17 H17B 109.0 . .
C16 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
N10 C24 C25 106.3(18) . .
N10 C24 H24A 110.5 . .
C25 C24 H24A 110.5 . .
N10 C24 H24B 110.5 . .
C25 C24 H24B 110.5 . .
H24A C24 H24B 108.7 . .
C26 C25 C24 121(2) . .
C26 C25 H25A 107.1 . .
C24 C25 H25A 107.1 . .
C26 C25 H25B 107.1 . .
C24 C25 H25B 107.1 . .
H25A C25 H25B 106.8 . .
C25 C26 C27 113(2) . .
C25 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.8 . .
N11 C27 C26 114(2) . .
N11 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
N11 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
N14 C34 C35 115(2) . .
N14 C34 H34A 108.5 . .
C35 C34 H34A 108.5 . .
N14 C34 H34B 108.5 . .
C35 C34 H34B 108.5 . .
H34A C34 H34B 107.5 . .
C34 C35 C36 116(2) . .
C34 C35 H35A 108.3 . .
C36 C35 H35A 108.3 . .
C34 C35 H35B 108.3 . .
C36 C35 H35B 108.3 . .
H35A C35 H35B 107.4 . .
C37 C36 C35 116(2) . .
C37 C36 H36A 108.2 . .
C35 C36 H36A 108.2 . .
C37 C36 H36B 108.2 . .
C35 C36 H36B 108.2 . .
H36A C36 H36B 107.4 . .
N15 C37 C36 112.7(19) . .
N15 C37 H37A 109.1 . .
C36 C37 H37A 109.1 . .
N15 C37 H37B 109.1 . .
C36 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
N2 C4 C5 155(10) 3_526 .
N2 C4 H4B 97.6 3_526 .
C5 C4 H4B 97.6 . .
N2 C4 H4C 97.6 3_526 .
C5 C4 H4C 97.6 . .
H4B C4 H4C 103.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O2 1.751(11) .
As1 O6 1.755(11) .
As1 O5 1.781(10) .
As2 O39 1.756(11) .
As2 O29 1.775(10) .
As2 O2 1.792(10) .
As3 O36 1.729(12) .
As3 O38 1.733(11) .
As3 O34 1.760(10) .
As4 O11 1.781(10) .
As4 O35 1.784(11) .
As4 O36 1.808(12) .
As5 O28 1.708(12) .
As5 O7 1.763(12) .
As5 O16 1.834(10) .
As6 O7 1.740(11) .
As6 O12 1.751(10) .
As6 O9 1.805(12) .
As7 O24 1.688(13) .
As7 O42 1.780(11) .
As7 O33 1.788(11) .
As8 O27 1.744(12) .
As8 O24 1.783(11) .
As8 O17 1.812(10) .
V1 O4 1.587(11) .
V1 O13 1.911(9) .
V1 O37 1.929(10) .
V1 O29 1.967(10) .
V1 O5 1.976(10) .
V1 V12 2.850(4) .
V1 V8 3.022(4) .
V1 V2 3.031(4) .
V2 O32 1.571(11) .
V2 O15 1.907(11) .
V2 O37 1.986(11) .
V2 O29 2.010(11) .
V2 O12 2.022(11) .
V2 V3 3.024(4) .
V3 O20 1.584(11) .
V3 O16 1.933(11) .
V3 O18 1.938(11) .
V3 O15 1.960(11) .
V3 O12 2.024(10) .
V3 V11 2.879(4) .
V3 V4 3.017(4) .
V4 O25 1.617(10) .
V4 O10 1.920(10) .
V4 O18 1.934(10) .
V4 O16 1.976(11) .
V4 O34 2.012(11) .
V4 V5 3.035(4) .
V5 O26 1.570(12) .
V5 O1 1.918(11) .
V5 O10 1.961(10) .
V5 O34 1.981(10) .
V5 O11 2.001(11) .
V5 V14 2.823(5) .
V5 V6 3.041(4) .
V6 O31 1.560(10) .
V6 O19 1.914(11) .
V6 O1 1.957(11) .
V6 O11 1.993(11) .
V6 O33 1.997(12) .
V6 V7 3.014(4) .
V7 O22 1.578(11) .
V7 O17 1.960(12) .
V7 O33 1.963(10) .
V7 O14 1.965(10) .
V7 O19 1.976(13) .
V7 V9 2.854(4) .
V7 V8 3.006(4) .
V8 O21 1.605(12) .
V8 O14 1.925(10) .
V8 O13 1.951(10) .
V8 O17 1.976(10) .
V8 O5 1.986(10) .
V9 O8 1.567(11) .
V9 O19 1.877(11) .
V9 O14 1.914(10) .
V9 O6 2.019(10) .
V9 O35 2.042(11) .
V10 O40 1.567(10) .
V10 O35 1.942(11) .
V10 O6 1.995(11) .
V10 O39 1.999(11) .
V10 O38 2.045(12) .
V11 O30 1.582(11) .
V11 O18 1.911(10) .
V11 O15 1.920(11) .
V11 O38 1.991(11) .
V11 O39 2.022(11) .
V12 O23 1.573(13) .
V12 O37 1.855(10) .
V12 O27 1.936(12) .
V12 O13 1.947(10) .
V12 O9 1.987(11) .
V12 V13 3.093(4) .
V13 O41 1.565(11) .
V13 O9 1.950(11) .
V13 O42 1.989(11) .
V13 O27 2.044(13) .
V13 O28 2.100(14) .
V14 O3 1.564(14) .
V14 O1 1.873(11) .
V14 O10 1.952(10) .
V14 O42 1.985(11) .
V14 O28 1.987(11) .
Cu1 N1 1.866(16) .
Cu1 N5 1.947(14) .
Cu2 N9 1.796(11) .
Cu2 N8 1.878(15) .
Cu2 O4 2.426(12) .
Cu3 N13 1.837(14) .
Cu3 N12 1.946(15) .
Cu4 N16 1.861(12) .
Cu4 N4 1.906(12) .
N1 C1 1.406(11) .
N1 C3 1.407(11) .
C1 C2 1.407(11) .
C1 H1A 0.9300 .
C2 N2 1.407(11) .
C2 H2A 0.9300 .
N2 C3 1.406(11) .
N2 C4 1.43(4) 3_474
C3 H3A 0.9300 .
N3 C8 1.356(8) .
N3 C10 1.356(8) .
N3 C7 1.45(2) .
C8 N4 1.356(8) .
C8 H8A 0.9300 .
N4 C9 1.356(8) .
C9 C10 1.356(8) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
N5 C13 1.364(9) .
N5 C11 1.364(9) .
C11 C12 1.364(9) .
C11 H11A 0.9300 .
C12 N6 1.364(9) .
C12 H12A 0.9300 .
N6 C14 1.32(2) .
N6 C13 1.364(9) .
C13 H13A 0.9300 .
N7 C20 1.341(9) .
N7 C18 1.390(10) .
N7 C17 1.42(2) .
C20 N8 1.294(9) .
C20 H20A 0.9300 .
N8 C19 1.405(10) .
C19 C18 1.423(10) .
C19 H19A 0.9300 .
C18 H18A 0.9300 .
N9 C23 1.368(8) .
N9 C22 1.409(8) .
C23 N10 1.368(8) .
C23 H23A 0.9300 .
N10 C21 1.319(7) .
N10 C24 1.374(19) .
C21 C22 1.387(8) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
N11 C28 1.324(10) .
N11 C30 1.325(10) .
N11 C27 1.38(3) .
C28 N12 1.324(10) .
C28 H28A 0.9300 .
N12 C29 1.325(10) .
C29 C30 1.324(10) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
N13 C31 1.386(9) .
N13 C33 1.386(10) .
C33 N14 1.385(10) .
C33 H33A 0.9300 .
N14 C32 1.386(10) .
N14 C34 1.40(2) .
C32 C31 1.386(10) .
C32 H32A 0.9300 .
C31 H31A 0.9300 .
N15 C38 1.364(8) .
N15 C40 1.364(8) .
N15 C37 1.45(2) .
C40 C39 1.364(8) .
C40 H40A 0.9300 .
C39 N16 1.364(8) .
C39 H39A 0.9300 .
N16 C38 1.364(8) .
C38 H38A 0.9300 .
C5 C6 1.472(18) .
C5 C4 1.537(19) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.471(18) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C14 C15 1.45(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.44(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.46(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C24 C25 1.54(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.47(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.527(17) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C34 C35 1.460(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.516(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.45(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C4 N2 1.4(5) 3_526
C4 H4B 0.9700 .
C4 H4C 0.9700 .
