#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004415.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_7004415
loop_
_publ_author_name
'Zheng, Shou-Tian'
'Zhang, Jie'
'Li, Bing'
'Yang, Guo-Yu'
_publ_section_title
;
 The first solid composed of {As4V16O42(H2O)} clusters
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5584
_journal_page_last               5587
_journal_paper_doi               10.1039/B806770h
_journal_year                    2008
_chemical_formula_sum            'C20 H73 As4 N15 O46 V16 Zn4'
_chemical_formula_weight         2636.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.4880(10)
_cell_angle_beta                 110.3230(10)
_cell_angle_gamma                111.049(3)
_cell_formula_units_Z            1
_cell_length_a                   11.702(3)
_cell_length_b                   13.109(3)
_cell_length_c                   14.515(3)
_cell_measurement_reflns_used    5526
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.0611
_cell_volume                     1864.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14630
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.392
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0910P)²+0.1082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                6558
_reflns_number_total             8379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B806770h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.06933(6) 0.54001(5) 0.19519(4) 0.02342(15) Uani 1 1 d . . .
Zn2 Zn 0.36627(6) 0.17070(5) -0.37818(5) 0.02821(16) Uani 1 1 d . . .
As1 As 0.36692(5) 0.31641(4) 0.02045(4) 0.02136(13) Uani 1 1 d . . .
As2 As -0.47457(6) -0.14552(6) -0.12751(5) 0.01887(14) Uani 0.95 1 d P . .
As2A As -0.4662(12) -0.1931(14) -0.1163(11) 0.031(3) Uani 0.05 1 d P . .
V1 V 0.29300(8) 0.25529(6) 0.22399(6) 0.01609(17) Uani 1 1 d . . .
V2 V -0.03341(8) -0.14567(6) -0.23975(6) 0.01644(17) Uani 1 1 d . . .
V3 V 0.24437(8) 0.03698(6) -0.13025(6) 0.01530(17) Uani 1 1 d . . .
V4 V -0.24800(8) 0.12598(7) 0.00256(6) 0.01316(17) Uani 0.93 1 d P . .
V4A V -0.3736(12) 0.0736(11) -0.0610(10) 0.025(2) Uani 0.07 1 d PU . .
V5 V -0.28329(7) -0.02796(6) -0.24775(6) 0.01598(17) Uani 1 1 d . . .
V6 V 0.07199(8) 0.16593(6) -0.18651(6) 0.01670(17) Uani 1 1 d . . .
V7 V 0.10676(7) 0.32000(6) 0.06657(6) 0.01445(17) Uani 1 1 d . . .
V8 V -0.12550(7) 0.21499(6) -0.13465(6) 0.01507(17) Uani 1 1 d . . .
O1 O -0.4031(4) -0.0494(3) -0.3577(3) 0.0310(8) Uani 1 1 d . . .
O2 O -0.3409(4) 0.1871(3) 0.0143(3) 0.0308(8) Uani 1 1 d . . .
O3 O 0.1022(4) 0.2308(3) -0.2686(3) 0.0279(8) Uani 1 1 d . . .
O4 O 0.2548(3) 0.1908(3) -0.0822(3) 0.0219(7) Uani 1 1 d . . .
O5 O 0.4896(3) 0.2730(3) 0.0899(3) 0.0245(7) Uani 1 1 d . . .
O6 O 0.3327(4) 0.0406(3) -0.1947(3) 0.0283(8) Uani 1 1 d . . .
O7 O -0.3474(3) -0.0415(3) -0.0132(3) 0.0219(7) Uani 1 1 d . . .
O8 O 0.1488(3) 0.4568(3) 0.1031(2) 0.0204(7) Uani 1 1 d . . .
O9 O -0.1996(3) -0.1268(3) -0.2631(3) 0.0190(7) Uani 1 1 d . . .
O10 O 0.1219(3) 0.2641(3) 0.1834(2) 0.0184(6) Uani 1 1 d . . .
O11 O 0.4103(4) 0.3610(3) 0.3229(3) 0.0302(8) Uani 1 1 d . . .
O12 O -0.1227(3) 0.1019(3) -0.2304(2) 0.0179(6) Uani 1 1 d . . .
O13 O 0.1425(3) -0.1157(3) -0.1339(3) 0.0220(7) Uani 1 1 d . . .
O14 O 0.2759(3) 0.3009(3) 0.0972(2) 0.0193(7) Uani 1 1 d . . .
O15 O -0.3662(3) -0.1491(3) -0.1895(3) 0.0213(7) Uani 1 1 d . . .
O16 O 0.0671(3) 0.0183(3) -0.2208(2) 0.0196(7) Uani 1 1 d . . .
O17 O 0.0679(3) 0.2701(3) -0.0781(2) 0.0160(6) Uani 1 1 d . . .
O18 O -0.2768(3) 0.0844(3) -0.1418(2) 0.0170(6) Uani 1 1 d . . .
O19 O -0.0871(3) 0.2481(3) 0.0086(2) 0.0180(6) Uani 1 1 d . . .
O20 O -0.0519(4) -0.2127(3) -0.3497(3) 0.0275(8) Uani 1 1 d . . .
O21 O 0.1725(3) 0.6928(3) 0.1887(3) 0.0235(7) Uani 1 1 d . . .
N1 N 0.1625(6) 0.4903(5) 0.3192(4) 0.0425(13) Uani 1 1 d . . .
H1A H 0.1714 0.4274 0.2970 0.051 Uiso 1 1 calc R . .
H1B H 0.2455 0.5464 0.3604 0.051 Uiso 1 1 calc R . .
N2 N -0.0416(5) 0.5647(4) 0.2836(4) 0.0324(10) Uani 1 1 d . . .
H2C H -0.0404 0.6351 0.2886 0.039 Uiso 1 1 calc R . .
N3 N -0.1217(4) 0.4528(4) 0.0794(3) 0.0245(9) Uani 1 1 d . . .
H3A H -0.1247 0.4769 0.0236 0.029 Uiso 1 1 calc R . .
H3B H -0.1430 0.3777 0.0622 0.029 Uiso 1 1 calc R . .
N4 N 0.5274(5) 0.2247(5) -0.2381(4) 0.0362(11) Uani 1 1 d . . .
H4A H 0.5226 0.1654 -0.2122 0.043 Uiso 1 1 calc R . .
H4B H 0.6049 0.2511 -0.2458 0.043 Uiso 1 1 calc R . .
N5 N 0.3470(5) 0.3200(4) -0.3103(4) 0.0320(10) Uani 1 1 d . . .
H5C H 0.2814 0.2971 -0.2874 0.038 Uiso 1 1 calc R . .
N6 N 0.3554(6) 0.2468(4) -0.4968(4) 0.0388(12) Uani 1 1 d . . .
H6A H 0.4174 0.2444 -0.5193 0.047 Uiso 1 1 calc R . .
H6B H 0.2730 0.2079 -0.5497 0.047 Uiso 1 1 calc R . .
N7 N 0.4069(7) 0.0404(6) -0.4452(5) 0.0121(13) Uani 0.50 1 d PU . .
H7A H 0.4400 0.0615 -0.4906 0.015 Uiso 0.50 1 calc PR . .
H7B H 0.4676 0.0270 -0.3964 0.015 Uiso 0.50 1 calc PR . .
N8 N 0.1813(5) 0.0396(4) -0.4109(4) 0.0384(11) Uani 1 1 d . . .
H8C H 0.1668 0.0463 -0.3532 0.046 Uiso 1 1 calc R . .
C1 C 0.0775(8) 0.4660(6) 0.3763(5) 0.0506(18) Uani 1 1 d . . .
H1C H 0.1302 0.4643 0.4440 0.061 Uiso 1 1 calc R . .
H1D H 0.0012 0.3915 0.3404 0.061 Uiso 1 1 calc R . .
C2 C 0.0262(8) 0.5560(6) 0.3869(5) 0.0476(17) Uani 1 1 d . . .
H2A H -0.0371 0.5346 0.4178 0.057 Uiso 1 1 calc R . .
H2B H 0.1011 0.6291 0.4306 0.057 Uiso 1 1 calc R . .
C3 C -0.1806(6) 0.4762(6) 0.2228(5) 0.0399(14) Uani 1 1 d . . .
H3C H -0.2418 0.4939 0.2456 0.048 Uiso 1 1 calc R . .
H3D H -0.1864 0.4027 0.2318 0.048 Uiso 1 1 calc R . .
C4 C -0.2200(6) 0.4710(5) 0.1117(5) 0.0336(12) Uani 1 1 d . . .
H4C H -0.3093 0.4091 0.0701 0.040 Uiso 1 1 calc R . .
H4D H -0.2230 0.5419 0.1017 0.040 Uiso 1 1 calc R . .
C5 C 0.5284(7) 0.3152(6) -0.1667(5) 0.0485(17) Uani 1 1 d . . .
H5A H 0.6195 0.3603 -0.1133 0.058 Uiso 1 1 calc R . .
H5B H 0.4702 0.2813 -0.1343 0.058 Uiso 1 1 calc R . .
C6 C 0.4800(7) 0.3914(6) -0.2220(5) 0.0519(18) Uani 1 1 d . . .
H6C H 0.4715 0.4455 -0.1756 0.062 Uiso 1 1 calc R . .
H6D H 0.5449 0.4340 -0.2461 0.062 Uiso 1 1 calc R . .
C7 C 0.3093(7) 0.3753(5) -0.3902(5) 0.0395(14) Uani 1 1 d . . .
H7C H 0.3349 0.4547 -0.3586 0.047 Uiso 1 1 calc R . .
H7D H 0.2120 0.3377 -0.4309 0.047 Uiso 1 1 calc R . .
C8 C 0.3809(7) 0.3681(6) -0.4597(5) 0.0434(15) Uani 1 1 d . . .
H8A H 0.3470 0.3952 -0.5177 0.052 Uiso 1 1 calc R . .
H8B H 0.4774 0.4159 -0.4217 0.052 Uiso 1 1 calc R . .
C9 C 0.267(2) -0.0702(18) -0.5010(17) 0.081(5) Uani 0.50 1 d PU . .
H9A H 0.2149 -0.0675 -0.5685 0.097 Uiso 0.50 1 calc PR . .
H9B H 0.2817 -0.1382 -0.5089 0.097 Uiso 0.50 1 calc PR . .
C10 C 0.1902(19) -0.0728(14) -0.4352(13) 0.072(5) Uani 0.50 1 d P . .
H10A H 0.2360 -0.0868 -0.3718 0.087 Uiso 0.50 1 calc PR . .
H10B H 0.0997 -0.1347 -0.4712 0.087 Uiso 0.50 1 calc PR . .
C11 C 0.0695(6) 0.0435(6) -0.4928(5) 0.0493(18) Uani 1 1 d . . .
H11A H 0.0783 0.0268 -0.5557 0.059 Uiso 1 1 d R . .
H11B H 0.0739 0.1189 -0.4796 0.059 Uiso 1 1 d R . .
O1W O 0.0000 0.0000 0.0000 0.162(6) Uiso 1 2 d S . .
O2W O 0.2099(16) -0.1901(13) -0.3453(13) 0.104(5) Uiso 0.50 1 d P . .
O3W O 0.6163(15) 0.3145(12) 0.4605(11) 0.052(4) Uiso 0.33 1 d P . .
O4W O 0.6430(18) 0.2836(14) 0.5647(13) 0.067(4) Uiso 0.33 1 d P . .
O5W O 0.6767(14) 0.3353(12) 0.3998(11) 0.048(3) Uiso 0.33 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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O21 Zn1 N3 114.51(15) . . ?
O21 Zn1 N1 117.1(2) . . ?
N3 Zn1 N1 128.4(2) . . ?
O21 Zn1 N2 105.58(16) . . ?
N3 Zn1 N2 82.28(18) . . ?
N1 Zn1 N2 82.26(19) . . ?
O21 Zn1 O8 92.68(13) . . ?
N3 Zn1 O8 90.16(14) . . ?
N1 Zn1 O8 89.61(16) . . ?
N2 Zn1 O8 161.74(15) . . ?
N4 Zn2 N8 121.51(19) . . ?
N4 Zn2 N6 126.8(2) . . ?
N8 Zn2 N6 111.3(2) . . ?
N4 Zn2 N7 95.4(2) . . ?
N8 Zn2 N7 85.3(3) . . ?
N6 Zn2 N7 94.5(2) . . ?
N4 Zn2 N5 82.3(2) . . ?
N8 Zn2 N5 101.68(19) . . ?
N6 Zn2 N5 81.54(19) . . ?
N7 Zn2 N5 172.8(2) . . ?
O4 As1 O5 100.33(16) . . ?
O4 As1 O14 99.17(16) . . ?
O5 As1 O14 98.72(15) . . ?
O7 As2 O5 100.50(16) . 2 ?
O7 As2 O15 96.61(16) . . ?
O5 As2 O15 96.49(15) 2 . ?
O11 V1 O9 111.85(17) . 2 ?
O11 V1 O10 111.23(17) . . ?
O9 V1 O10 81.86(13) 2 . ?
O11 V1 O15 109.21(17) . 2 ?
O9 V1 O15 78.90(14) 2 2 ?
O10 V1 O15 139.26(14) . 2 ?
O11 V1 O14 109.87(17) . . ?
O9 V1 O14 137.98(14) 2 . ?
O10 V1 O14 78.76(13) . . ?
O15 V1 O14 92.20(13) 2 . ?
O11 V1 V2 114.41(14) . 2 ?
O9 V1 V2 40.96(9) 2 2 ?
O10 V1 V2 41.33(9) . 2 ?
O15 V1 V2 114.67(10) 2 2 ?
O14 V1 V2 114.35(10) . 2 ?
O11 V1 V7 114.26(14) . . ?
O9 V1 V7 113.71(10) 2 . ?
O10 V1 V7 38.20(9) . . ?
O15 V1 V7 123.90(10) 2 . ?
O14 V1 V7 40.73(9) . . ?
V2 V1 V7 77.12(3) 2 . ?
O11 V1 V5 112.70(14) . 2 ?
O9 V1 V5 38.31(10) 2 2 ?
O10 V1 V5 115.17(10) . 2 ?
O15 V1 V5 40.99(9) 2 2 ?
O14 V1 V5 124.57(10) . 2 ?
V2 V1 V5 77.55(3) 2 2 ?
V7 V1 V5 132.48(3) . 2 ?
O20 V2 O13 109.32(17) . . ?
O20 V2 O9 107.19(16) . . ?
O13 V2 O9 143.48(15) . . ?
O20 V2 O16 106.26(16) . . ?
O13 V2 O16 80.06(14) . . ?
O9 V2 O16 90.62(13) . . ?
O20 V2 O10 106.41(16) . 2 ?
O13 V2 O10 89.32(13) . 2 ?
O9 V2 O10 79.70(13) . 2 ?
O16 V2 O10 147.33(14) . 2 ?
O20 V2 V3 108.75(14) . . ?
O13 V2 V3 39.84(10) . . ?
O9 V2 V3 125.66(10) . . ?
O16 V2 V3 40.69(9) . . ?
O10 V2 V3 125.32(10) 2 . ?
O20 V2 V1 107.63(14) . 2 ?
O13 V2 V1 124.06(10) . 2 ?
O9 V2 V1 39.96(9) . 2 ?
O16 V2 V1 126.38(10) . 2 ?
O10 V2 V1 40.16(9) 2 2 ?
V3 V2 V1 143.61(4) . 2 ?
O6 V3 O13 111.47(17) . . ?
O6 V3 O16 109.16(17) . . ?
O13 V3 O16 82.08(14) . . ?
O6 V3 O7 110.11(17) . 2 ?
O13 V3 O7 80.10(14) . 2 ?
O16 V3 O7 140.51(15) . 2 ?
O6 V3 O4 111.03(16) . . ?
O13 V3 O4 137.02(15) . . ?
O16 V3 O4 78.40(13) . . ?
O7 V3 O4 91.31(14) 2 . ?
O6 V3 V2 112.46(14) . . ?
O13 V3 V2 40.97(10) . . ?
O16 V3 V2 41.60(9) . . ?
O7 V3 V2 116.20(10) 2 . ?
O4 V3 V2 114.01(10) . . ?
O6 V3 V4 113.40(13) . 2 ?
O13 V3 V4 38.71(10) . 2 ?
O16 V3 V4 115.88(10) . 2 ?
O7 V3 V4 41.76(9) 2 2 ?
O4 V3 V4 123.77(11) . 2 ?
V2 V3 V4 78.09(3) . 2 ?
O6 V3 V6 113.89(13) . . ?
O13 V3 V6 112.68(10) . . ?
O16 V3 V6 37.40(10) . . ?
O7 V3 V6 123.84(10) 2 . ?
O4 V3 V6 41.12(9) . . ?
V2 V3 V6 76.39(3) . . ?
V4 V3 V6 131.88(3) 2 . ?
O2 V4 O13 110.41(18) . 2 ?
O2 V4 O19 104.60(17) . . ?
O13 V4 O19 90.35(14) 2 . ?
O2 V4 O18 110.07(17) . . ?
O13 V4 O18 139.52(14) 2 . ?
O19 V4 O18 79.59(13) . . ?
O2 V4 O7 108.00(17) . . ?
O13 V4 O7 78.89(14) 2 . ?
O19 V4 O7 147.39(14) . . ?
O18 V4 O7 88.79(13) . . ?
O2 V4 V8 109.38(14) . . ?
O13 V4 V8 122.28(11) 2 . ?
O19 V4 V8 39.74(10) . . ?
O18 V4 V8 40.10(9) . . ?
O7 V4 V8 124.46(10) . . ?
O2 V4 V3 111.10(14) . 2 ?
O13 V4 V3 38.20(10) 2 2 ?
O19 V4 V3 124.65(10) . 2 ?
O18 V4 V3 122.56(9) . 2 ?
O7 V4 V3 41.06(9) . 2 ?
V8 V4 V3 139.49(3) . 2 ?
O1 V5 O9 109.71(17) . . ?
O1 V5 O12 107.41(17) . . ?
O9 V5 O12 89.91(14) . . ?
O1 V5 O18 109.83(17) . . ?
O9 V5 O18 140.37(14) . . ?
O12 V5 O18 80.89(13) . . ?
O1 V5 O15 105.46(17) . . ?
O9 V5 O15 78.54(14) . . ?
O12 V5 O15 147.13(14) . . ?
O18 V5 O15 88.59(13) . . ?
O1 V5 V8 111.87(14) . . ?
O9 V5 V8 122.23(10) . . ?
O12 V5 V8 40.25(10) . . ?
O18 V5 V8 40.81(9) . . ?
O15 V5 V8 124.38(10) . . ?
O1 V5 V1 108.69(14) . 2 ?
O9 V5 V1 38.55(10) . 2 ?
O12 V5 V1 124.61(10) . 2 ?
O18 V5 V1 122.44(9) . 2 ?
O15 V5 V1 40.39(9) . 2 ?
V8 V5 V1 139.44(3) . 2 ?
O3 V6 O16 109.25(17) . . ?
O3 V6 O12 106.33(16) . . ?
O16 V6 O12 92.34(13) . . ?
O3 V6 O17 109.58(16) . . ?
O16 V6 O17 140.90(14) . . ?
O12 V6 O17 81.23(13) . . ?
O3 V6 O4 105.68(17) . . ?
O16 V6 O4 78.19(13) . . ?
O12 V6 O4 147.97(14) . . ?
O17 V6 O4 87.10(13) . . ?
O3 V6 V8 109.60(13) . . ?
O16 V6 V8 125.59(10) . . ?
O12 V6 V8 40.61(10) . . ?
O17 V6 V8 41.01(9) . . ?
O4 V6 V8 124.32(10) . . ?
O3 V6 V3 110.44(13) . . ?
O16 V6 V3 37.99(10) . . ?
O12 V6 V3 125.44(10) . . ?
O17 V6 V3 120.31(9) . . ?
O4 V6 V3 40.32(9) . . ?
V8 V6 V3 139.94(3) . . ?
O8 V7 O10 108.27(15) . . ?
O8 V7 O19 104.81(15) . . ?
O10 V7 O19 92.48(14) . . ?
O8 V7 O17 110.61(15) . . ?
O10 V7 O17 141.00(13) . . ?
O19 V7 O17 80.62(13) . . ?
O8 V7 O14 107.83(15) . . ?
O10 V7 O14 78.94(13) . . ?
O19 V7 O14 147.32(14) . . ?
O17 V7 O14 86.49(13) . . ?
O8 V7 V8 109.33(12) . . ?
O10 V7 V8 125.50(10) . . ?
O19 V7 V8 40.39(10) . . ?
O17 V7 V8 40.58(9) . . ?
O14 V7 V8 123.22(10) . . ?
O8 V7 V1 110.90(12) . . ?
O10 V7 V1 38.68(10) . . ?
O19 V7 V1 126.04(10) . . ?
O17 V7 V1 120.12(9) . . ?
O14 V7 V1 40.42(9) . . ?
V8 V7 V1 139.76(3) . . ?
O21 V8 O12 112.30(16) 2_565 . ?
O21 V8 O19 112.41(16) 2_565 . ?
O12 V8 O19 135.28(14) . . ?
O21 V8 O17 110.67(15) 2_565 . ?
O12 V8 O17 83.29(13) . . ?
O19 V8 O17 81.22(13) . . ?
O21 V8 O18 112.66(15) 2_565 . ?
O12 V8 O18 81.94(13) . . ?
O19 V8 O18 81.26(13) . . ?
O17 V8 O18 136.65(13) . . ?
O21 V8 V6 114.85(12) 2_565 . ?
O12 V8 V6 41.43(9) . . ?
O19 V8 V6 115.40(10) . . ?
O17 V8 V6 42.27(9) . . ?
O18 V8 V6 115.95(10) . . ?
O21 V8 V5 117.45(13) 2_565 . ?
O12 V8 V5 40.87(9) . . ?
O19 V8 V5 113.93(10) . . ?
O17 V8 V5 115.80(9) . . ?
O18 V8 V5 41.25(9) . . ?
V6 V8 V5 79.04(3) . . ?
O21 V8 V7 114.74(13) 2_565 . ?
O12 V8 V7 116.39(10) . . ?
O19 V8 V7 40.27(9) . . ?
O17 V8 V7 41.31(9) . . ?
O18 V8 V7 114.70(10) . . ?
V6 V8 V7 80.35(3) . . ?
V5 V8 V7 127.80(3) . . ?
O21 V8 V4 116.81(12) 2_565 . ?
O12 V8 V4 114.78(10) . . ?
O19 V8 V4 40.42(9) . . ?
O17 V8 V4 114.37(9) . . ?
O18 V8 V4 41.09(9) . . ?
V6 V8 V4 128.32(3) . . ?
V5 V8 V4 78.57(3) . . ?
V7 V8 V4 77.85(3) . . ?
As1 O4 V3 137.23(18) . . ?
As1 O4 V6 124.02(17) . . ?
V3 O4 V6 98.56(14) . . ?
As1 O5 As2 132.03(19) . 2 ?
As2 O7 V3 137.10(18) . 2 ?
As2 O7 V4 125.58(18) . . ?
V3 O7 V4 97.18(14) 2 . ?
V7 O8 Zn1 126.14(17) . . ?
V5 O9 V1 103.14(15) . 2 ?
V5 O9 V2 148.87(18) . . ?
V1 O9 V2 99.08(14) 2 . ?
V7 O10 V1 103.12(15) . . ?
V7 O10 V2 146.35(18) . 2 ?
V1 O10 V2 98.50(13) . 2 ?
V8 O12 V5 98.87(15) . . ?
V8 O12 V6 97.96(14) . . ?
V5 O12 V6 146.12(17) . . ?
V3 O13 V4 103.09(16) . 2 ?
V3 O13 V2 99.18(14) . . ?
V4 O13 V2 149.48(19) 2 . ?
As1 O14 V1 135.16(17) . . ?
As1 O14 V7 125.90(17) . . ?
V1 O14 V7 98.86(14) . . ?
As2 O15 V1 136.34(18) . 2 ?
As2 O15 V5 125.04(17) . . ?
V1 O15 V5 98.61(14) 2 . ?
V6 O16 V3 104.61(15) . . ?
V6 O16 V2 145.04(18) . . ?
V3 O16 V2 97.71(14) . . ?
V8 O17 V7 98.11(13) . . ?
V8 O17 V6 96.73(14) . . ?
V7 O17 V6 147.48(16) . . ?
V8 O18 V5 97.94(14) . . ?
V8 O18 V4 98.82(14) . . ?
V5 O18 V4 144.22(17) . . ?
V7 O19 V8 99.34(14) . . ?
V7 O19 V4 146.26(18) . . ?
V8 O19 V4 99.84(15) . . ?
V8 O21 Zn1 132.7(2) 2_565 . ?
C1 N1 Zn1 108.2(4) . . ?
C1 N1 H1A 110.1 . . ?
Zn1 N1 H1A 110.1 . . ?
C1 N1 H1B 110.1 . . ?
Zn1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
C3 N2 C2 115.0(5) . . ?
C3 N2 Zn1 104.6(3) . . ?
C2 N2 Zn1 107.9(4) . . ?
C3 N2 H2C 109.7 . . ?
C2 N2 H2C 109.7 . . ?
Zn1 N2 H2C 109.7 . . ?
C4 N3 Zn1 110.4(3) . . ?
C4 N3 H3A 109.6 . . ?
Zn1 N3 H3A 109.6 . . ?
C4 N3 H3B 109.6 . . ?
Zn1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C5 N4 Zn2 110.8(4) . . ?
C5 N4 H4A 109.5 . . ?
Zn2 N4 H4A 109.5 . . ?
C5 N4 H4B 109.5 . . ?
Zn2 N4 H4B 109.5 . . ?
H4A N4 H4B 108.1 . . ?
C7 N5 C6 114.7(5) . . ?
C7 N5 Zn2 108.2(4) . . ?
C6 N5 Zn2 105.1(4) . . ?
C7 N5 H5C 109.6 . . ?
C6 N5 H5C 109.6 . . ?
Zn2 N5 H5C 109.6 . . ?
C8 N6 Zn2 110.1(4) . . ?
C8 N6 H6A 109.6 . . ?
Zn2 N6 H6A 109.6 . . ?
C8 N6 H6B 109.6 . . ?
Zn2 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
C9 N7 Zn2 106.1(8) . . ?
C9 N7 H7A 110.5 . . ?
Zn2 N7 H7A 110.5 . . ?
C9 N7 H7B 110.5 . . ?
Zn2 N7 H7B 110.5 . . ?
H7A N7 H7B 108.7 . . ?
C11 N8 C10 112.1(8) . . ?
C11 N8 Zn2 112.9(4) . . ?
C10 N8 Zn2 108.1(8) . . ?
C11 N8 H8C 107.9 . . ?
C10 N8 H8C 107.9 . . ?
Zn2 N8 H8C 107.9 . . ?
N1 C1 C2 111.1(5) . . ?
N1 C1 H1C 109.4 . . ?
C2 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
C2 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?
N2 C2 C1 108.2(5) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 109.0(5) . . ?
N2 C3 H3C 109.9 . . ?
C4 C3 H3C 109.9 . . ?
N2 C3 H3D 109.9 . . ?
C4 C3 H3D 109.9 . . ?
H3C C3 H3D 108.3 . . ?
N3 C4 C3 109.8(5) . . ?
N3 C4 H4C 109.7 . . ?
C3 C4 H4C 109.7 . . ?
N3 C4 H4D 109.7 . . ?
C3 C4 H4D 109.7 . . ?
H4C C4 H4D 108.2 . . ?
N4 C5 C6 110.7(5) . . ?
N4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N5 C6 C5 109.0(5) . . ?
N5 C6 H6C 109.9 . . ?
C5 C6 H6C 109.9 . . ?
N5 C6 H6D 109.9 . . ?
C5 C6 H6D 109.9 . . ?
H6C C6 H6D 108.3 . . ?
N5 C7 C8 109.8(5) . . ?
N5 C7 H7C 109.7 . . ?
C8 C7 H7C 109.7 . . ?
N5 C7 H7D 109.7 . . ?
C8 C7 H7D 109.7 . . ?
H7C C7 H7D 108.2 . . ?
N6 C8 C7 109.1(5) . . ?
N6 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N6 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 N7 107.6(15) . . ?
C10 C9 H9A 110.2 . . ?
N7 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
N7 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 N8 110.8(14) . . ?
C9 C10 H10A 109.5 . . ?
N8 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
N8 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N8 C11 C11 112.9(6) . 2_554 ?
N8 C11 H11A 108.1 . . ?
C11 C11 H11A 108.3 2_554 . ?
N8 C11 H11B 110.1 . . ?
C11 C11 H11B 109.3 2_554 . ?
H11A C11 H11B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O21 1.967(3) . ?
Zn1 N3 2.045(4) . ?
Zn1 N1 2.075(5) . ?
Zn1 N2 2.188(5) . ?
Zn1 O8 2.248(3) . ?
Zn2 N4 2.048(5) . ?
Zn2 N8 2.065(5) . ?
Zn2 N6 2.089(5) . ?
Zn2 N7 2.135(6) . ?
Zn2 N5 2.196(5) . ?
As1 O4 1.762(3) . ?
As1 O5 1.770(3) . ?
As1 O14 1.773(3) . ?
As2 O7 1.751(3) . ?
As2 O5 1.793(3) 2 ?
As2 O15 1.802(3) . ?
V1 O11 1.616(3) . ?
V1 O9 1.927(3) 2 ?
V1 O10 1.932(3) . ?
V1 O15 1.973(3) 2 ?
V1 O14 1.976(3) . ?
V1 V2 2.9627(13) 2 ?
V1 V7 3.0106(11) . ?
V1 V5 3.0109(12) 2 ?
V2 O20 1.620(4) . ?
V2 O13 1.954(3) . ?
V2 O9 1.967(3) . ?
V2 O16 1.971(3) . ?
V2 O10 1.978(3) 2 ?
V2 V3 2.9417(12) . ?
V2 V1 2.9627(13) 2 ?
V3 O6 1.610(3) . ?
V3 O13 1.909(3) . ?
V3 O16 1.935(3) . ?
V3 O7 1.991(3) 2 ?
V3 O4 1.991(3) . ?
V3 V4 3.0072(11) 2 ?
V3 V6 3.0427(11) . ?
V4 O2 1.604(4) . ?
V4 O13 1.931(3) 2 ?
V4 O19 1.949(3) . ?
V4 O18 1.970(3) . ?
V4 O7 2.019(3) . ?
V4 V8 2.9614(11) . ?
V4 V3 3.0072(11) 2 ?
V5 O1 1.623(3) . ?
V5 O9 1.917(3) . ?
V5 O12 1.937(3) . ?
V5 O18 1.947(3) . ?
V5 O15 1.998(3) . ?
V5 V8 2.9249(12) . ?
V5 V1 3.0109(12) 2 ?
V6 O3 1.615(3) . ?
V6 O16 1.910(3) . ?
V6 O12 1.944(3) . ?
V6 O17 1.971(3) . ?
V6 O4 2.024(3) . ?
V6 V8 2.9105(12) . ?
V7 O8 1.636(3) . ?
V7 O10 1.912(3) . ?
V7 O19 1.917(3) . ?
V7 O17 1.951(3) . ?
V7 O14 1.988(3) . ?
V7 V8 2.9262(12) . ?
V8 O21 1.674(3) 2_565 ?
V8 O12 1.913(3) . ?
V8 O19 1.922(3) . ?
V8 O17 1.923(3) . ?
V8 O18 1.930(3) . ?
N1 C1 1.480(8) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.467(8) . ?
N2 C2 1.474(7) . ?
N2 H2C 0.9100 . ?
N3 C4 1.463(7) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C5 1.464(9) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C7 1.469(8) . ?
N5 C6 1.482(8) . ?
N5 H5C 0.9100 . ?
N6 C8 1.494(8) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C9 1.59(2) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N8 C11 1.454(8) . ?
N8 C10 1.518(17) . ?
N8 H8C 0.9100 . ?
C1 C2 1.517(9) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.500(8) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.504(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.532(9) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.51(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.536(13) 2_554 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
O3W O5W 1.307(19) . ?
O3W O4W 1.57(2) . ?
