#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307841.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_4307841
loop_
_publ_author_name
'Yanfei Qi'
'Yangguang Li'
'Chao Qin'
'Enbo Wang'
'Hua Jin'
'Dongrong Xiao'
'Xinglong Wang'
'Song Chang'
_publ_section_title
;
From Chain to Network: Design and Analysis of Novel Organic-Inorganic
Assemblies from Organically Functionalized Zinc-Substituted
Polyoxovanadates and Zinc Organoamine Subunits
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3230
_journal_paper_doi               10.1021/ic062338l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H54 As8 N10 O41 V12 Zn4'
_chemical_formula_weight         2586.84
_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                 100.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.420(3)
_cell_length_b                   18.624(4)
_cell_length_c                   26.339(5)
_cell_measurement_reflns_used    29247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.14
_cell_volume                     7930(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.922
_exptl_absorpt_correction_T_max  0.4153
_exptl_absorpt_correction_T_min  0.3191
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.746
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0788
_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)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                4526
_reflns_number_total             6901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062338lsi20061207_034253.cif
_cod_data_source_block           DQ16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307841
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.02509(11) 0.2500 0.0486(5) Uani 1 2 d S . .
Zn2 Zn 0.5000 0.42664(11) 0.2500 0.0475(5) Uani 1 2 d S . .
Zn3 Zn 0.43503(15) 0.81842(15) 0.45087(9) 0.0967(8) Uani 1 1 d . . .
V1 V 0.53113(13) 0.23549(12) 0.10393(8) 0.0441(5) Uani 1 1 d . . .
V2 V 0.35262(13) 0.22587(11) 0.11637(8) 0.0401(5) Uani 1 1 d . . .
V3 V 0.25793(12) 0.21692(10) 0.20395(8) 0.0393(5) Uani 1 1 d . . .
V4 V 0.31198(13) 0.22473(11) 0.32019(8) 0.0411(5) Uani 1 1 d . . .
V5 V 0.52032(13) 0.08987(11) 0.14344(8) 0.0413(5) Uani 1 1 d . . .
V6 V 0.32252(13) 0.35910(11) 0.21699(8) 0.0427(5) Uani 1 1 d . . .
As1 As 0.32768(8) 0.05822(7) 0.15662(5) 0.0447(4) Uani 1 1 d . . .
As2 As 0.30353(8) 0.05955(7) 0.27696(5) 0.0438(4) Uani 1 1 d . . .
As3 As 0.37535(9) 0.39387(7) 0.34106(5) 0.0501(4) Uani 1 1 d . . .
As4 As 0.42469(9) 0.39438(7) 0.12130(5) 0.0496(4) Uani 1 1 d . . .
O1 O 0.2940(6) 0.2252(5) 0.0606(4) 0.061(3) Uani 1 1 d . . .
O2 O 0.2470(6) 0.4133(5) 0.2024(4) 0.058(2) Uani 1 1 d . . .
O3 O 0.5225(6) 0.0317(5) 0.0974(4) 0.065(3) Uani 1 1 d . . .
O4 O 0.2935(5) 0.1526(4) 0.2640(3) 0.045(2) Uani 1 1 d . . .
O5 O 0.1601(5) 0.2160(5) 0.1863(4) 0.055(2) Uani 1 1 d . . .
O6 O 0.2897(5) 0.0285(4) 0.2117(3) 0.049(2) Uani 1 1 d . . .
O7 O 0.4118(5) 0.0526(4) 0.2920(3) 0.044(2) Uani 1 1 d . . .
O8 O 0.2343(6) 0.2215(5) 0.3473(4) 0.059(2) Uani 1 1 d . . .
O9 O 0.4470(5) 0.1665(4) 0.1134(3) 0.044(2) Uani 1 1 d . . .
O10 O 0.2865(5) 0.2851(4) 0.2595(3) 0.0392(18) Uani 1 1 d . . .
O11 O 0.4003(6) 0.3951(4) 0.2791(3) 0.051(2) Uani 1 1 d . . .
O12 O 0.4187(5) 0.3955(5) 0.1869(3) 0.051(2) Uani 1 1 d . . .
O13 O 0.4380(5) 0.3005(5) 0.1118(3) 0.048(2) Uani 1 1 d . . .
O14 O 0.3879(5) 0.2989(4) 0.3541(3) 0.045(2) Uani 1 1 d . . .
O15 O 0.3056(5) 0.2865(4) 0.1639(3) 0.0383(18) Uani 1 1 d . . .
O16 O 0.4338(5) 0.0583(4) 0.1812(3) 0.047(2) Uani 1 1 d . . .
O17 O 0.6024(5) 0.1654(4) 0.1422(3) 0.045(2) Uani 1 1 d . . .
O18 O 0.3096(5) 0.1521(4) 0.1600(3) 0.0420(19) Uani 1 1 d . . .
O19 O 0.5422(7) 0.2364(6) 0.0447(4) 0.069(3) Uani 1 1 d . . .
O20 O 0.4700(7) 0.4223(5) 0.3749(4) 0.066(3) Uani 1 1 d . . .
OW1 O 0.5000 0.221(2) 0.2500 0.206(15) Uani 1 2 d S . .
N1 N 0.5000 -0.0822(8) 0.2500 0.056(4) Uani 1 2 d S . .
N2 N 0.5000 0.5313(8) 0.2500 0.049(4) Uani 1 2 d S . .
C1 C 0.5649(10) 0.5712(10) 0.2744(8) 0.084(5) Uani 1 1 d . . .
H1 H 0.6106 0.5464 0.2917 0.084 Uiso 1 1 calc R . .
C2 C 0.5685(9) 0.6468(7) 0.2755(7) 0.063(4) Uani 1 1 d . . .
H2 H 0.6150 0.6707 0.2927 0.063 Uiso 1 1 calc R . .
C3 C 0.5000 0.6845(10) 0.2500 0.055(5) Uani 1 2 d S . .
C4 C 0.5000 0.7652(9) 0.2500 0.041(4) Uani 1 2 d S . .
C5 C 0.5739(10) 0.8056(8) 0.2580(6) 0.066(4) Uani 1 1 d . . .
H5 H 0.6250 0.7826 0.2648 0.066 Uiso 1 1 calc R . .
C6 C 0.5697(9) -0.1226(7) 0.2559(6) 0.064(4) Uani 1 1 d . . .
H6 H 0.6196 -0.0980 0.2587 0.064 Uiso 1 1 calc R . .
N3 N 0.3922(9) 0.8874(7) 0.5038(6) 0.084(4) Uiso 1 1 d D B .
H3A H 0.3547 0.8646 0.5191 0.084 Uiso 1 1 calc R A 1
H3B H 0.4345 0.9011 0.5283 0.084 Uiso 1 1 calc R A 1
N4 N 0.3548(13) 0.8759(12) 0.4008(9) 0.144(8) Uiso 1 1 d D B .
H4A H 0.3834 0.9001 0.3800 0.144 Uiso 1 1 calc R . .
H4B H 0.3208 0.8453 0.3809 0.144 Uiso 1 1 calc R . .
C11 C 0.3030(15) 0.9287(13) 0.4242(9) 0.130(9) Uiso 1 1 d D . .
C12 C 0.3535(17) 0.9517(12) 0.4748(9) 0.109(12) Uiso 0.60 1 d PD B 1
H12 H 0.3935 0.9895 0.4711 0.109 Uiso 0.60 1 calc PR B 1
C13 C 0.2822(19) 0.978(2) 0.4980(13) 0.132(12) Uiso 0.70 1 d PD B 1
H13A H 0.3021 0.9950 0.5323 0.132 Uiso 0.70 1 calc PR B 1
H13B H 0.2440 0.9392 0.4993 0.132 Uiso 0.70 1 calc PR B 1
H13C H 0.2548 1.0162 0.4774 0.132 Uiso 0.70 1 calc PR B 1
C12A C 0.3053(14) 0.905(4) 0.4786(14) 0.14(2) Uiso 0.40 1 d PD B 2
H12A H 0.2705 0.8629 0.4790 0.139 Uiso 0.40 1 calc PR B 2
H12B H 0.2836 0.9428 0.4978 0.139 Uiso 0.40 1 calc PR B 2
C13A C 0.255(5) 0.996(3) 0.407(3) 0.14(3) Uiso 0.30 1 d PD B 2
H13D H 0.2579 1.0056 0.3718 0.136 Uiso 0.30 1 calc PR B 2
H13E H 0.2779 1.0354 0.4283 0.136 Uiso 0.30 1 calc PR B 2
H13F H 0.1982 0.9892 0.4107 0.136 Uiso 0.30 1 calc PR B 2
N5 N 0.4872(11) 0.7451(9) 0.4057(7) 0.117(6) Uiso 1 1 d D C .
N6 N 0.5472(10) 0.8708(9) 0.4521(6) 0.016(4) Uiso 0.404(14) 1 d PD C 1
H6A H 0.5389 0.9183 0.4475 0.016 Uiso 0.404(14) 1 calc PR C 1
H6B H 0.5807 0.8637 0.4826 0.016 Uiso 0.404(14) 1 calc PR C 1
C14 C 0.5839(19) 0.8406(17) 0.4101(13) 0.067(11) Uiso 0.404(14) 1 d PD C 1
H14 H 0.5552 0.8665 0.3798 0.067 Uiso 0.404(14) 1 calc PR C 1
C15 C 0.570(2) 0.7735(18) 0.3972(17) 0.080(13) Uiso 0.404(14) 1 d PD C 1
H15A H 0.6137 0.7445 0.4170 0.080 Uiso 0.404(14) 1 calc PR C 1
H15B H 0.5741 0.7680 0.3611 0.080 Uiso 0.404(14) 1 calc PR C 1
C16 C 0.6702(19) 0.8618(19) 0.4123(14) 0.063(10) Uiso 0.404(14) 1 d PD C 1
H16A H 0.6742 0.9132 0.4126 0.063 Uiso 0.404(14) 1 calc PR C 1
H16B H 0.6900 0.8432 0.3827 0.063 Uiso 0.404(14) 1 calc PR C 1
H16C H 0.7031 0.8429 0.4431 0.063 Uiso 0.404(14) 1 calc PR C 1
N6A N 0.3880(10) 0.7183(8) 0.4739(6) 0.040(4) Uiso 0.596(14) 1 d PD C 2
H6A1 H 0.4085 0.7097 0.5073 0.040 Uiso 0.596(14) 1 calc PR C 2
H6A2 H 0.3325 0.7204 0.4702 0.040 Uiso 0.596(14) 1 calc PR C 2
C14A C 0.4120(15) 0.6605(13) 0.4421(10) 0.065(7) Uiso 0.596(14) 1 d PD C 2
H14A H 0.3704 0.6588 0.4105 0.065 Uiso 0.596(14) 1 calc PR C 2
C15A C 0.4855(15) 0.6694(13) 0.4278(10) 0.067(7) Uiso 0.596(14) 1 d PD C 2
H15C H 0.4930 0.6340 0.4019 0.067 Uiso 0.596(14) 1 calc PR C 2
H15D H 0.5296 0.6636 0.4572 0.067 Uiso 0.596(14) 1 calc PR C 2
C16A C 0.415(3) 0.5886(18) 0.4650(18) 0.146(17) Uiso 0.596(14) 1 d PD C 2
H16D H 0.3624 0.5768 0.4734 0.146 Uiso 0.596(14) 1 calc PR C 2
H16E H 0.4565 0.5878 0.4958 0.146 Uiso 0.596(14) 1 calc PR C 2
H16F H 0.4294 0.5542 0.4408 0.146 Uiso 0.596(14) 1 calc PR C 2
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
N1 Zn1 O7 104.6(2) . 2_655 ?
N1 Zn1 O7 104.6(2) . . ?
O7 Zn1 O7 150.8(5) 2_655 . ?
N1 Zn1 O16 107.7(2) . . ?
O7 Zn1 O16 76.1(3) 2_655 . ?
O7 Zn1 O16 95.0(3) . . ?
N1 Zn1 O16 107.7(2) . 2_655 ?
O7 Zn1 O16 95.0(3) 2_655 2_655 ?
O7 Zn1 O16 76.1(3) . 2_655 ?
O16 Zn1 O16 144.7(5) . 2_655 ?
N1 Zn1 V5 112.70(5) . . ?
O7 Zn1 V5 38.5(2) 2_655 . ?
O7 Zn1 V5 126.1(2) . . ?
O16 Zn1 V5 37.7(2) . . ?
O16 Zn1 V5 123.8(2) 2_655 . ?
N1 Zn1 V5 112.70(5) . 2_655 ?
O7 Zn1 V5 126.1(2) 2_655 2_655 ?
O7 Zn1 V5 38.5(2) . 2_655 ?
O16 Zn1 V5 123.8(2) . 2_655 ?
O16 Zn1 V5 37.7(2) 2_655 2_655 ?
V5 Zn1 V5 134.60(10) . 2_655 ?
N2 Zn2 O11 107.0(2) . 2_655 ?
N2 Zn2 O11 107.0(2) . . ?
O11 Zn2 O11 146.0(5) 2_655 . ?
N2 Zn2 O12 106.6(2) . . ?
O11 Zn2 O12 93.8(4) 2_655 . ?
O11 Zn2 O12 76.5(4) . . ?
N2 Zn2 O12 106.6(2) . 2_655 ?
O11 Zn2 O12 76.5(4) 2_655 2_655 ?
O11 Zn2 O12 93.8(4) . 2_655 ?
O12 Zn2 O12 146.8(5) . 2_655 ?
N4 Zn3 N6 103.7(8) . . ?
N4 Zn3 N5 105.2(8) . . ?
N6 Zn3 N5 82.3(6) . . ?
N4 Zn3 N3 81.5(7) . . ?
N6 Zn3 N3 95.8(6) . . ?
N5 Zn3 N3 173.3(7) . . ?
N4 Zn3 N6A 115.0(8) . . ?
N6 Zn3 N6A 139.9(7) . . ?
N5 Zn3 N6A 78.3(5) . . ?
N3 Zn3 N6A 99.5(6) . . ?
O19 V1 O17 110.9(5) . . ?
O19 V1 O9 109.8(5) . . ?
O17 V1 O9 82.2(4) . . ?
O19 V1 O14 111.1(5) . 2_655 ?
O17 V1 O14 79.8(4) . 2_655 ?
O9 V1 O14 138.9(4) . 2_655 ?
O19 V1 O13 108.4(5) . . ?
O17 V1 O13 140.3(4) . . ?
O9 V1 O13 79.1(4) . . ?
O14 V1 O13 91.9(3) 2_655 . ?
O19 V1 V5 112.4(4) . . ?
O17 V1 V5 41.4(3) . . ?
O9 V1 V5 41.2(2) . . ?
O14 V1 V5 115.7(2) 2_655 . ?
O13 V1 V5 115.6(3) . . ?
O19 V1 V4 115.0(4) . 2_655 ?
O17 V1 V4 39.2(3) . 2_655 ?
O9 V1 V4 114.9(3) . 2_655 ?
O14 V1 V4 40.8(2) 2_655 2_655 ?
O13 V1 V4 124.1(3) . 2_655 ?
V5 V1 V4 78.34(8) . 2_655 ?
O19 V1 V2 112.6(4) . . ?
O17 V1 V2 114.8(3) . . ?
O9 V1 V2 38.4(2) . . ?
O14 V1 V2 123.3(3) 2_655 . ?
O13 V1 V2 40.9(2) . . ?
V5 V1 V2 77.59(8) . . ?
V4 V1 V2 131.85(9) 2_655 . ?
O1 V2 O9 108.5(4) . . ?
O1 V2 O15 110.5(4) . . ?
O9 V2 O15 140.9(3) . . ?
O1 V2 O13 105.4(5) . . ?
O9 V2 O13 79.5(4) . . ?
O15 V2 O13 89.8(3) . . ?
O1 V2 O18 107.7(4) . . ?
O9 V2 O18 89.8(3) . . ?
O15 V2 O18 78.9(3) . . ?
O13 V2 O18 146.9(3) . . ?
O1 V2 V3 113.2(4) . . ?
O9 V2 V3 122.0(3) . . ?
O15 V2 V3 38.7(2) . . ?
O13 V2 V3 123.3(3) . . ?
O18 V2 V3 40.3(2) . . ?
O1 V2 V1 109.8(4) . . ?
O9 V2 V1 38.8(3) . . ?
O15 V2 V1 122.7(2) . . ?
O13 V2 V1 40.9(3) . . ?
O18 V2 V1 123.6(2) . . ?
V3 V2 V1 137.01(9) . . ?
O5 V3 O15 109.5(4) . . ?
O5 V3 O10 109.1(4) . . ?
O15 V3 O10 84.5(3) . . ?
O5 V3 O18 109.8(4) . . ?
O15 V3 O18 80.3(3) . . ?
O10 V3 O18 141.0(3) . . ?
O5 V3 O4 111.5(4) . . ?
O15 V3 O4 138.8(3) . . ?
O10 V3 O4 78.2(3) . . ?
O18 V3 O4 90.1(3) . . ?
O5 V3 V6 112.3(4) . . ?
O15 V3 V6 42.4(2) . . ?
O10 V3 V6 42.4(2) . . ?
O18 V3 V6 116.8(3) . . ?
O4 V3 V6 114.4(3) . . ?
O5 V3 V2 114.0(4) . . ?
O15 V3 V2 39.3(2) . . ?
O10 V3 V2 117.1(2) . . ?
O18 V3 V2 41.1(3) . . ?
O4 V3 V2 121.7(2) . . ?
V6 V3 V2 79.01(8) . . ?
O5 V3 V4 113.4(4) . . ?
O15 V3 V4 116.5(2) . . ?
O10 V3 V4 38.4(2) . . ?
O18 V3 V4 122.9(2) . . ?
O4 V3 V4 40.0(2) . . ?
V6 V3 V4 78.30(8) . . ?
V2 V3 V4 132.22(9) . . ?
O8 V4 O17 108.8(5) . 2_655 ?
O8 V4 O10 108.9(4) . . ?
O17 V4 O10 142.3(3) 2_655 . ?
O8 V4 O14 108.7(4) . . ?
O17 V4 O14 79.7(4) 2_655 . ?
O10 V4 O14 89.7(3) . . ?
O8 V4 O4 106.4(4) . . ?
O17 V4 O4 89.9(3) 2_655 . ?
O10 V4 O4 78.2(3) . . ?
O14 V4 O4 144.8(4) . . ?
O8 V4 V1 111.9(4) . 2_655 ?
O17 V4 V1 39.0(2) 2_655 2_655 ?
O10 V4 V1 123.4(2) . 2_655 ?
O14 V4 V1 40.8(3) . 2_655 ?
O4 V4 V1 123.2(3) . 2_655 ?
O8 V4 V3 109.9(4) . . ?
O17 V4 V3 123.4(3) 2_655 . ?
O10 V4 V3 38.2(2) . . ?
O14 V4 V3 122.8(3) . . ?
O4 V4 V3 40.2(2) . . ?
V1 V4 V3 138.19(9) 2_655 . ?
O3 V5 O9 106.1(5) . . ?
O3 V5 O17 111.1(4) . . ?
O9 V5 O17 81.0(3) . . ?
O3 V5 O16 106.9(4) . . ?
O9 V5 O16 88.5(3) . . ?
O17 V5 O16 142.0(4) . . ?
O3 V5 O7 108.8(4) . 2_655 ?
O9 V5 O7 144.9(4) . 2_655 ?
O17 V5 O7 88.9(3) . 2_655 ?
O16 V5 O7 79.0(3) . 2_655 ?
O3 V5 V1 109.9(4) . . ?
O9 V5 V1 41.0(2) . . ?
O17 V5 V1 40.5(2) . . ?
O16 V5 V1 123.6(2) . . ?
O7 V5 V1 124.7(3) 2_655 . ?
O3 V5 Zn1 115.5(4) . . ?
O9 V5 Zn1 119.5(3) . . ?
O17 V5 Zn1 118.4(3) . . ?
O16 V5 Zn1 39.5(2) . . ?
O7 V5 Zn1 39.6(2) 2_655 . ?
V1 V5 Zn1 134.49(9) . . ?
O2 V6 O15 105.2(4) . . ?
O2 V6 O10 106.7(4) . . ?
O15 V6 O10 84.2(3) . . ?
O2 V6 O12 108.9(5) . . ?
O15 V6 O12 88.5(4) . . ?
O10 V6 O12 144.4(4) . . ?
O2 V6 O11 110.0(4) . . ?
O15 V6 O11 144.6(4) . . ?
O10 V6 O11 88.9(4) . . ?
O12 V6 O11 77.1(4) . . ?
O2 V6 V3 107.6(4) . . ?
O15 V6 V3 42.1(2) . . ?
O10 V6 V3 42.4(2) . . ?
O12 V6 V3 124.7(3) . . ?
O11 V6 V3 125.4(3) . . ?
O16 As1 O6 99.7(4) . . ?
O16 As1 O18 98.3(4) . . ?
O6 As1 O18 100.5(4) . . ?
O7 As2 O4 99.9(4) . . ?
O7 As2 O6 98.4(4) . . ?
O4 As2 O6 98.1(4) . . ?
O20 As3 O11 98.1(4) . . ?
O20 As3 O14 98.0(4) . . ?
O11 As3 O14 98.8(4) . . ?
O12 As4 O13 100.3(4) . . ?
O12 As4 O20 99.4(4) . 2_655 ?
O13 As4 O20 98.7(4) . 2_655 ?
As2 O4 V4 121.6(4) . . ?
As2 O4 V3 138.4(5) . . ?
V4 O4 V3 99.8(4) . . ?
As1 O6 As2 133.1(5) . . ?
As2 O7 V5 124.1(4) . 2_655 ?
As2 O7 Zn1 133.1(4) . . ?
V5 O7 Zn1 102.0(4) 2_655 . ?
V2 O9 V1 102.8(4) . . ?
V2 O9 V5 148.8(5) . . ?
V1 O9 V5 97.8(4) . . ?
V3 O10 V6 95.1(4) . . ?
V3 O10 V4 103.4(4) . . ?
V6 O10 V4 147.9(4) . . ?
As3 O11 V6 122.5(5) . . ?
As3 O11 Zn2 134.2(5) . . ?
V6 O11 Zn2 103.3(4) . . ?
As4 O12 V6 124.9(5) . . ?
As4 O12 Zn2 132.2(5) . . ?
V6 O12 Zn2 102.9(4) . . ?
As4 O13 V1 136.5(5) . . ?
As4 O13 V2 124.8(5) . . ?
V1 O13 V2 98.2(4) . . ?
As3 O14 V4 124.0(5) . . ?
As3 O14 V1 137.5(5) . 2_655 ?
V4 O14 V1 98.4(4) . 2_655 ?
V3 O15 V6 95.5(4) . . ?
V3 O15 V2 102.0(3) . . ?
V6 O15 V2 148.3(4) . . ?
As1 O16 V5 125.1(5) . . ?
As1 O16 Zn1 132.1(5) . . ?
V5 O16 Zn1 102.8(4) . . ?
V1 O17 V4 101.8(4) . 2_655 ?
V1 O17 V5 98.1(4) . . ?
V4 O17 V5 148.2(5) 2_655 . ?
As1 O18 V3 136.6(5) . . ?
As1 O18 V2 124.7(4) . . ?
V3 O18 V2 98.6(4) . . ?
As3 O20 As4 135.2(6) . 2_655 ?
C6 N1 C6 112.6(16) 2_655 . ?
C6 N1 Zn1 123.7(8) 2_655 . ?
C6 N1 Zn1 123.7(8) . . ?
C1 N2 C1 114(2) . 2_655 ?
C1 N2 Zn2 123.0(10) . . ?
C1 N2 Zn2 123.0(10) 2_655 . ?
N2 C1 C2 125.6(16) . . ?
N2 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C1 117.7(14) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C2 119.5(18) 2_655 . ?
C2 C3 C4 120.2(9) 2_655 . ?
C2 C3 C4 120.2(9) . . ?
C5 C4 C5 115.7(17) . 2_655 ?
C5 C4 C3 122.2(9) . . ?
C5 C4 C3 122.2(9) 2_655 . ?
C6 C5 C4 119.2(15) 1_565 . ?
C6 C5 H5 120.4 1_565 . ?
C4 C5 H5 120.4 . . ?
C5 C6 N1 126.5(14) 1_545 . ?
C5 C6 H6 116.7 1_545 . ?
N1 C6 H6 116.7 . . ?
C12 N3 C12A 47(3) . . ?
C12 N3 Zn3 108.1(13) . . ?
C12A N3 Zn3 104(3) . . ?
C12 N3 H3A 110.1 . . ?
C12A N3 H3A 68.2 . . ?
Zn3 N3 H3A 110.1 . . ?
C12 N3 H3B 110.1 . . ?
C12A N3 H3B 144.2 . . ?
Zn3 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C11 N4 Zn3 115.7(16) . . ?
C11 N4 H4A 108.4 . . ?
Zn3 N4 H4A 108.4 . . ?
C11 N4 H4B 108.4 . . ?
Zn3 N4 H4B 108.4 . . ?
H4A N4 H4B 107.4 . . ?
C12A C11 N4 106(3) . . ?
C12A C11 C12 47(3) . . ?
N4 C11 C12 107(2) . . ?
C12A C11 C13A 117(4) . . ?
N4 C11 C13A 137(4) . . ?
C12 C11 C13A 102(4) . . ?
C13 C12 N3 110(2) . . ?
C13 C12 C11 96(2) . . ?
N3 C12 C11 110.0(19) . . ?
C13 C12 H12 113.1 . . ?
N3 C12 H12 113.1 . . ?
C11 C12 H12 113.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12A N3 111(2) . . ?
C11 C12A H12A 109.5 . . ?
N3 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
N3 C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15 N5 C15A 117(2) . . ?
C15 N5 Zn3 109.0(14) . . ?
C15A N5 Zn3 110.4(13) . . ?
C14 N6 Zn3 106.8(14) . . ?
C14 N6 H6A 110.4 . . ?
Zn3 N6 H6A 110.4 . . ?
C14 N6 H6B 110.4 . . ?
Zn3 N6 H6B 110.4 . . ?
H6A N6 H6B 108.6 . . ?
C15 C14 C16 113(3) . . ?
C15 C14 N6 119(3) . . ?
C16 C14 N6 113(2) . . ?
C15 C14 H14 103.0 . . ?
C16 C14 H14 103.0 . . ?
N6 C14 H14 103.0 . . ?
C14 C15 N5 114(3) . . ?
C14 C15 H15A 108.7 . . ?
N5 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
N5 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14A N6A Zn3 109.4(12) . . ?
C14A N6A H6A1 109.8 . . ?
Zn3 N6A H6A1 109.8 . . ?
C14A N6A H6A2 109.8 . . ?
Zn3 N6A H6A2 109.8 . . ?
H6A1 N6A H6A2 108.2 . . ?
C15A C14A N6A 115(2) . . ?
C15A C14A C16A 105(2) . . ?
N6A C14A C16A 116(2) . . ?
C15A C14A H14A 107.0 . . ?
N6A C14A H14A 107.0 . . ?
C16A C14A H14A 107.0 . . ?
C14A C15A N5 107(2) . . ?
C14A C15A H15C 110.2 . . ?
N5 C15A H15C 110.2 . . ?
C14A C15A H15D 110.2 . . ?
N5 C15A H15D 110.2 . . ?
H15C C15A H15D 108.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
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 N1 1.998(15) . ?
Zn1 O7 2.035(8) 2_655 ?
Zn1 O7 2.035(8) . ?
Zn1 O16 2.039(8) . ?
Zn1 O16 2.039(8) 2_655 ?
Zn1 V5 3.126(2) . ?
Zn1 V5 3.126(2) 2_655 ?
Zn2 N2 1.949(15) . ?
Zn2 O11 2.013(9) 2_655 ?
Zn2 O11 2.013(9) . ?
Zn2 O12 2.026(9) . ?
Zn2 O12 2.026(9) 2_655 ?
Zn3 N4 2.00(2) . ?
Zn3 N6 2.079(17) . ?
Zn3 N5 2.09(2) . ?
Zn3 N3 2.105(14) . ?
Zn3 N6A 2.146(16) . ?
V1 O19 1.602(9) . ?
V1 O17 1.916(8) . ?
V1 O9 1.935(8) . ?
V1 O14 1.968(9) 2_655 ?
V1 O13 1.991(9) . ?
V1 V5 2.921(3) . ?
V1 V4 2.978(3) 2_655 ?
V1 V2 3.011(3) . ?
V2 O1 1.610(9) . ?
V2 O9 1.917(8) . ?
V2 O15 1.944(8) . ?
V2 O13 1.992(9) . ?
V2 O18 1.997(9) . ?
V2 V3 3.004(3) . ?
V3 O5 1.592(8) . ?
V3 O15 1.921(8) . ?
V3 O10 1.932(8) . ?
V3 O18 1.965(8) . ?
V3 O4 1.990(8) . ?
V3 V6 2.851(3) . ?
V3 V4 3.038(3) . ?
V4 O8 1.569(9) . ?
V4 O17 1.922(9) 2_655 ?
V4 O10 1.940(8) . ?
V4 O14 1.967(8) . ?
V4 O4 1.982(8) . ?
V4 V1 2.978(3) 2_655 ?
V5 O3 1.631(9) . ?
V5 O9 1.943(8) . ?
V5 O17 1.953(9) . ?
V5 O16 1.962(9) . ?
V5 O7 1.988(8) 2_655 ?
V6 O2 1.593(9) . ?
V6 O15 1.930(7) . ?
V6 O10 1.932(8) . ?
V6 O12 2.005(9) . ?
V6 O11 2.007(9) . ?
As1 O16 1.750(8) . ?
As1 O6 1.765(9) . ?
As1 O18 1.779(8) . ?
As2 O7 1.758(8) . ?
As2 O4 1.768(8) . ?
As2 O6 1.791(9) . ?
As3 O20 1.733(12) . ?
As3 O11 1.750(9) . ?
As3 O14 1.806(8) . ?
As4 O12 1.748(9) . ?
As4 O13 1.785(9) . ?
As4 O20 1.792(10) 2_655 ?
O7 V5 1.988(8) 2_655 ?
O14 V1 1.968(9) 2_655 ?
O17 V4 1.922(9) 2_655 ?
O20 As4 1.792(10) 2_655 ?
N1 C6 1.356(16) 2_655 ?
N1 C6 1.356(16) . ?
N2 C1 1.364(18) . ?
N2 C1 1.364(18) 2_655 ?
C1 C2 1.41(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(17) . ?
C2 H2 0.9300 . ?
C3 C2 1.396(17) 2_655 ?
C3 C4 1.50(3) . ?
C4 C5 1.412(17) . ?
C4 C5 1.412(17) 2_655 ?
C5 C6 1.340(19) 1_565 ?
C5 H5 0.9300 . ?
C6 C5 1.340(19) 1_545 ?
C6 H6 0.9300 . ?
N3 C12 1.500(10) . ?
N3 C12A 1.500(10) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C11 1.501(10) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C11 C12A 1.493(10) . ?
C11 C12 1.503(10) . ?
C11 C13A 1.505(10) . ?
C12 C13 1.494(10) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
N5 C15 1.52(3) . ?
N5 C15A 1.53(2) . ?
N6 C14 1.46(3) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
C14 C15 1.30(3) . ?
C14 C16 1.46(4) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N6A C14A 1.46(2) . ?
N6A H6A1 0.9000 . ?
N6A H6A2 0.9000 . ?
C14A C15A 1.34(3) . ?
C14A C16A 1.47(4) . ?
C14A H14A 0.9800 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
