#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/18/4001857.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_4001857
loop_
_publ_author_name
'Chen, Hong'
'Deng, Youqian'
'Yu, Zhengbao'
'Zhao, Huishuang'
'Yao, Qingxia'
'Zou, Xiaodong'
'Bäckvall, Jan-E.'
'Sun, Junliang'
_publ_section_title
;
 3D Open-Framework Vanadoborate as a Highly Effective Heterogeneous
 Pre-catalyst for the Oxidation of Alkylbenzenes
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5031
_journal_paper_doi               10.1021/cm401400m
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C8 H36 B18 N6 O61 V12 Zn2'
_chemical_formula_weight         2129.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.79240(10)
_cell_length_b                   32.79240(10)
_cell_length_c                   28.3220(2)
_cell_measurement_temperature    293(2)
_cell_volume                     30455.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            135762
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             16640
_platon_squeeze_details
;
;
_refine_diff_density_max         1.854
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0360
_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)+(0.1500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                7489
_reflns_number_total             7774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401400m_si_002.cif
_cod_data_source_block           a2
_cod_original_sg_symbol_H-M      I41/acd
_cod_database_code               4001857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 0.341604(9) 0.097496(10) 0.112818(12) 0.02410(14) Uani 1 1 d . B .
V1 V 0.539411(12) -0.047170(13) 0.111750(13) 0.01424(15) Uani 1 1 d . . .
V2 V 0.601550(11) -0.013243(12) 0.044541(13) 0.01239(14) Uani 1 1 d . . .
V3 V 0.602654(12) 0.021116(12) -0.053796(15) 0.01338(14) Uani 1 1 d . . .
V4 V 0.521786(12) 0.041923(13) 0.113204(14) 0.01576(15) Uani 1 1 d . . .
V5 V 0.563071(12) 0.087170(12) 0.004112(15) 0.01580(15) Uani 1 1 d . . .
V6 V 0.482799(12) 0.105301(12) 0.049220(14) 0.01362(15) Uani 1 1 d . . .
O1 O 0.49819(5) -0.08960(5) 0.09411(6) 0.0163(4) Uani 1 1 d . . .
O2 O 0.38086(5) 0.12174(5) -0.04249(6) 0.0150(3) Uani 1 1 d . . .
O3 O 0.39649(5) 0.07350(5) 0.08990(5) 0.0136(3) Uani 1 1 d . . .
O4 O 0.45068(5) 0.13240(5) -0.05472(6) 0.0156(3) Uani 1 1 d . . .
O5 O 0.48029(6) 0.15048(6) 0.07275(7) 0.0254(4) Uani 1 1 d . . .
O6 O 0.53611(5) 0.08153(5) 0.06450(6) 0.0180(4) Uani 1 1 d . . .
O7 O 0.46853(5) 0.06379(5) 0.09470(6) 0.0158(3) Uani 1 1 d . . .
O8 O 0.42867(5) 0.09696(5) 0.01667(5) 0.0116(3) Uani 1 1 d . . .
O9 O 0.60487(5) -0.03116(5) -0.02147(6) 0.0140(3) Uani 1 1 d . . .
O10 O 0.50875(5) 0.10797(5) -0.01175(6) 0.0168(3) Uani 1 1 d . . .
O11 O 0.48679(6) -0.16046(5) 0.07224(7) 0.0229(4) Uani 1 1 d . . .
O12 O 0.44880(6) 0.00001(7) 0.19105(6) 0.0259(4) Uani 1 1 d . A .
O13 O 0.44412(6) -0.05918(6) 0.14377(6) 0.0207(4) Uani 1 1 d . . .
O14 O 0.57602(5) -0.00659(5) -0.11015(5) 0.0149(4) Uani 1 1 d . . .
O15 O 0.49486(5) -0.01024(6) 0.12491(6) 0.0181(4) Uani 1 1 d . . .
O16 O 0.57419(5) -0.06429(5) 0.05976(6) 0.0140(3) Uani 1 1 d . . .
O17 O 0.35539(5) 0.09364(5) 0.02885(6) 0.0141(3) Uani 1 1 d . . .
O18 O 0.56041(6) -0.06145(7) 0.16142(6) 0.0284(5) Uani 1 1 d . . .
O19 O 0.53435(6) 0.05957(7) 0.16483(7) 0.0295(5) Uani 1 1 d . . .
O20 O 0.59647(5) 0.03848(5) 0.01177(6) 0.0163(3) Uani 1 1 d . . .
O21 O 0.64768(6) 0.03614(6) -0.07090(7) 0.0222(4) Uani 1 1 d . . .
O22 O 0.56384(5) 0.00406(5) 0.09347(6) 0.0167(4) Uani 1 1 d . . .
O23 O 0.64623(5) -0.01731(6) 0.06941(7) 0.0203(4) Uani 1 1 d . . .
O24 O 0.42586(6) 0.06489(6) 0.16392(6) 0.0242(4) Uani 1 1 d . A .
O25 O 0.31515(5) 0.13971(6) -0.01341(6) 0.0217(4) Uani 1 1 d D . .
H25 H 0.3182(12) 0.1539(10) -0.0366(9) 0.033 Uiso 1 1 d D . .
O26 O 0.56549(5) 0.06639(5) -0.06036(6) 0.0175(4) Uani 1 1 d . . .
O27A O 0.43568(19) 0.05928(17) 0.24414(17) 0.0283(4) Uani 0.461(6) 1 d PD A 1
O27B O 0.42056(17) 0.04783(15) 0.24389(15) 0.0283(4) Uani 0.539(6) 1 d PD A 2
H27 H 0.4383(7) 0.0381(7) 0.2596(12) 0.042 Uiso 1 1 d D . .
O28 O 0.59409(6) 0.12578(6) 0.00854(7) 0.0253(4) Uani 1 1 d . . .
O29 O 0.43425(6) -0.12440(6) 0.11293(7) 0.0253(4) Uani 1 1 d . . .
O30 O 0.37133(8) 0.15456(8) 0.12296(12) 0.0492(7) Uani 1 1 d D . .
H30A H 0.3797(14) 0.1644(16) 0.0980(10) 0.074 Uiso 1 1 d D . .
H30B H 0.3909(10) 0.1468(18) 0.1390(14) 0.074 Uiso 1 1 d D . .
O31 O 0.44506(6) -0.19506(6) 0.1250 0.0332(7) Uani 1 2 d S . .
B1 B 0.39452(8) 0.07309(8) 0.03922(8) 0.0117(5) Uani 1 1 d . . .
B2 B 0.42869(9) 0.05199(9) 0.11399(9) 0.0163(5) Uani 1 1 d . . .
B3 B 0.45304(8) -0.08404(9) 0.10300(10) 0.0173(5) Uani 1 1 d . . .
B4 B 0.45316(9) -0.01637(9) 0.14152(9) 0.0174(6) Uani 1 1 d . . .
B5 B 0.50675(8) -0.12212(8) 0.05720(10) 0.0162(5) Uani 1 1 d . . .
B6 B 0.43456(13) 0.03873(13) 0.19948(11) 0.0381(10) Uani 1 1 d . . .
B7 B 0.45485(9) -0.15879(9) 0.10300(12) 0.0220(6) Uani 1 1 d . . .
B8 B 0.35098(8) 0.11832(8) -0.00931(9) 0.0144(5) Uani 1 1 d . . .
B9 B 0.42220(8) 0.10375(8) -0.03539(9) 0.0130(5) Uani 1 1 d . . .
C1A C 0.31374(13) 0.04659(12) 0.19524(14) 0.0283(4) Uani 0.779(4) 1 d P B 1
H1A1 H 0.2850 0.0528 0.1994 0.034 Uiso 0.779(4) 1 calc PR B 1
H1A2 H 0.3238 0.0341 0.2240 0.034 Uiso 0.779(4) 1 calc PR B 1
C1B C 0.3324(5) 0.0387(4) 0.1807(5) 0.0283(4) Uani 0.221(4) 1 d P B 2
H1B1 H 0.3250 0.0271 0.2110 0.034 Uiso 0.221(4) 1 calc PR B 2
H1B2 H 0.3584 0.0271 0.1712 0.034 Uiso 0.221(4) 1 calc PR B 2
C2A C 0.26853(12) 0.04694(12) 0.09770(13) 0.0283(4) Uani 0.779(4) 1 d P B 1
H2A1 H 0.2542 0.0502 0.1274 0.034 Uiso 0.779(4) 1 calc PR B 1
H2A2 H 0.2567 0.0239 0.0812 0.034 Uiso 0.779(4) 1 calc PR B 1
C2B C 0.2791(4) 0.0476(4) 0.0644(5) 0.0283(4) Uani 0.221(4) 1 d P B 2
H2B1 H 0.2928 0.0449 0.0342 0.034 Uiso 0.221(4) 1 calc PR B 2
H2B2 H 0.2574 0.0275 0.0657 0.034 Uiso 0.221(4) 1 calc PR B 2
C4 C 0.26333(10) 0.08495(9) 0.06830(10) 0.0283(4) Uani 1 1 d . . .
H4A H 0.2724 0.0794 0.0363 0.034 Uiso 1 1 calc R B 1
H4B H 0.2346 0.0919 0.0670 0.034 Uiso 1 1 calc R B 1
C3A C 0.31946(13) 0.01730(12) 0.15352(13) 0.0283(4) Uani 0.779(4) 1 d P B 1
H3A1 H 0.3471 0.0067 0.1537 0.034 Uiso 0.779(4) 1 calc PR B 1
H3A2 H 0.3008 -0.0055 0.1567 0.034 Uiso 0.779(4) 1 calc PR B 1
C3B C 0.2999(5) 0.0279(4) 0.1441(5) 0.0283(4) Uani 0.221(4) 1 d P B 2
H3B1 H 0.2955 -0.0013 0.1436 0.034 Uiso 0.221(4) 1 calc PR B 2
H3B2 H 0.2744 0.0411 0.1520 0.034 Uiso 0.221(4) 1 calc PR B 2
N1 N 0.31145(7) 0.03908(7) 0.10684(9) 0.0268(5) Uani 1 1 d . . .
H1C H 0.3250 0.0630 0.1069 0.032 Uiso 1 1 calc R B 1
H1D H 0.3215 0.0238 0.0832 0.032 Uiso 1 1 calc R B 1
N2 N 0.33664(8) 0.08435(8) 0.18534(9) 0.0274(5) Uani 1 1 d . . .
H2A H 0.3618 0.0821 0.1976 0.033 Uiso 1 1 calc R B 1
H2B H 0.3242 0.1053 0.1998 0.033 Uiso 1 1 calc R B 1
N3 N 0.28630(7) 0.12001(7) 0.08700(8) 0.0228(5) Uani 1 1 d . B .
H3C H 0.2722 0.1322 0.1103 0.027 Uiso 1 1 calc R . .
H3D H 0.2908 0.1384 0.0640 0.027 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'
B B 0.0013 0.0007 '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'
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
O3 Zn1 N3 141.21(8) . .
O3 Zn1 N2 107.19(8) . .
N3 Zn1 N2 110.28(9) . .
O3 Zn1 O30 88.76(9) . .
N3 Zn1 O30 97.70(10) . .
N2 Zn1 O30 94.81(12) . .
O3 Zn1 N1 92.07(8) . .
N3 Zn1 N1 83.61(9) . .
N2 Zn1 N1 81.93(10) . .
O30 Zn1 N1 176.74(12) . .
O3 Zn1 O17 60.67(6) . .
N3 Zn1 O17 80.62(7) . .
N2 Zn1 O17 163.95(8) . .
O30 Zn1 O17 95.32(10) . .
N1 Zn1 O17 87.84(8) . .
O18 V1 O22 107.76(10) . .
O18 V1 O15 109.37(9) . .
O22 V1 O15 79.65(8) . .
O18 V1 O16 108.77(9) . .
O22 V1 O16 78.75(7) . .
O15 V1 O16 140.30(8) . .
O18 V1 O1 107.45(10) . .
O22 V1 O1 144.79(7) . .
O15 V1 O1 88.47(8) . .
O16 V1 O1 90.37(7) . .
O18 V1 V4 110.53(8) . .
O22 V1 V4 39.75(5) . .
O15 V1 V4 40.22(6) . .
O16 V1 V4 114.03(5) . .
O1 V1 V4 123.63(5) . .
O18 V1 V2 111.46(8) . .
O22 V1 V2 39.32(5) . .
O15 V1 V2 113.75(6) . .
O16 V1 V2 39.56(5) . .
O1 V1 V2 123.87(5) . .
V4 V1 V2 77.113(15) . .
O23 V2 O20 110.81(9) . .
O23 V2 O22 106.72(8) . .
O20 V2 O22 91.79(7) . .
O23 V2 O16 104.36(9) . .
O20 V2 O16 144.83(7) . .
O22 V2 O16 78.46(7) . .
O23 V2 O9 109.69(8) . .
O20 V2 O9 79.10(7) . .
O22 V2 O9 143.37(7) . .
O16 V2 O9 88.79(7) . .
O23 V2 V1 107.79(7) . .
O20 V2 V1 124.67(5) . .
O22 V2 V1 39.08(5) . .
O16 V2 V1 39.51(5) . .
O9 V2 V1 122.05(5) . .
O23 V2 V3 114.84(7) . .
O20 V2 V3 39.64(5) . .
O22 V2 V3 124.02(5) . .
O16 V2 V3 122.21(5) . .
O9 V2 V3 39.53(5) . .
V1 V2 V3 137.295(17) . .
O21 V3 O26 108.11(9) . .
O21 V3 O9 111.87(9) . .
O26 V3 O9 138.34(7) . .
O21 V3 O20 106.77(9) . .
O26 V3 O20 78.56(8) . .
O9 V3 O20 79.23(7) . .
O21 V3 O14 106.91(9) . .
O26 V3 O14 89.83(8) . .
O9 V3 O14 89.52(7) . .
O20 V3 O14 146.30(7) . .
O21 V3 V2 113.56(8) . .
O26 V3 V2 111.72(6) . .
O9 V3 V2 39.96(5) . .
O20 V3 V2 39.34(5) . .
O14 V3 V2 123.70(5) . .
O21 V3 V5 109.56(7) . .
O26 V3 V5 39.35(6) . .
O9 V3 V5 113.19(5) . .
O20 V3 V5 39.43(5) . .
O14 V3 V5 124.32(5) . .
V2 V3 V5 76.094(15) . .
O19 V4 O22 107.88(9) . .
O19 V4 O6 109.74(10) . .
O22 V4 O6 92.93(8) . .
O19 V4 O15 105.88(10) . .
O22 V4 O15 79.03(7) . .
O6 V4 O15 144.24(8) . .
O19 V4 O7 109.65(9) . .
O22 V4 O7 142.34(7) . .
O6 V4 O7 77.41(7) . .
O15 V4 O7 87.88(7) . .
O19 V4 V1 108.21(8) . .
O22 V4 V1 39.60(5) . .
O6 V4 V1 126.60(5) . .
O15 V4 V1 39.75(5) . .
O7 V4 V1 121.89(5) . .
O19 V4 V6 113.54(8) . .
O22 V4 V6 124.43(5) . .
O6 V4 V6 39.19(5) . .
O15 V4 V6 120.65(5) . .
O7 V4 V6 38.31(5) . .
V1 V4 V6 138.084(17) . .
O28 V5 O6 106.95(9) . .
O28 V5 O20 106.11(8) . .
O6 V5 O20 94.59(7) . .
O28 V5 O26 108.56(9) . .
O6 V5 O26 144.39(8) . .
O20 V5 O26 78.17(7) . .
O28 V5 O10 108.35(9) . .
O6 V5 O10 79.67(7) . .
O20 V5 O10 145.26(7) . .
O26 V5 O10 86.78(7) . .
O28 V5 V6 111.27(7) . .
O6 V5 V6 40.34(5) . .
O20 V5 V6 127.67(5) . .
O26 V5 V6 120.39(5) . .
O10 V5 V6 39.41(5) . .
O28 V5 V3 109.38(7) . .
O6 V5 V3 127.58(5) . .
O20 V5 V3 39.54(5) . .
O26 V5 V3 38.85(5) . .
O10 V5 V3 121.15(6) . .
V6 V5 V3 139.144(18) . .
O5 V6 O10 110.37(9) . .
O5 V6 O7 110.89(9) . .
O10 V6 O7 137.43(7) . .
O5 V6 O6 108.45(9) . .
O10 V6 O6 79.76(7) . .
O7 V6 O6 77.81(7) . .
O5 V6 O8 105.43(8) . .
O10 V6 O8 89.16(7) . .
O7 V6 O8 89.77(7) . .
O6 V6 O8 146.12(7) . .
O5 V6 V5 113.66(7) . .
O10 V6 V5 40.21(5) . .
O7 V6 V5 111.01(5) . .
O6 V6 V5 39.64(5) . .
O8 V6 V5 123.56(5) . .
O5 V6 V4 113.57(7) . .
O10 V6 V4 112.30(5) . .
O7 V6 V4 38.96(5) . .
O6 V6 V4 38.94(5) . .
O8 V6 V4 123.33(5) . .
V5 V6 V4 75.410(14) . .
B3 O1 B5 112.3(2) . .
B3 O1 V1 122.35(15) . .
B5 O1 V1 122.30(14) . .
B8 O2 B9 121.86(18) . .
B1 O3 B2 120.07(18) . .
B1 O3 Zn1 106.14(13) . .
B2 O3 Zn1 132.45(14) . .
B9 O4 B5 119.85(19) . 17_655
V5 O6 V4 142.99(10) . .
V5 O6 V6 100.03(8) . .
V4 O6 V6 101.87(8) . .
B2 O7 V6 130.50(15) . .
B2 O7 V4 126.68(15) . .
V6 O7 V4 102.74(8) . .
B9 O8 B1 112.76(17) . .
B9 O8 V6 123.42(14) . .
B1 O8 V6 121.99(13) . .
B1 O9 V3 131.80(13) 17_655 .
B1 O9 V2 127.53(13) 17_655 .
V3 O9 V2 100.51(8) . .
B5 O10 V6 130.60(15) 17_655 .
B5 O10 V5 129.01(15) 17_655 .
V6 O10 V5 100.38(8) . .
B7 O11 B5 119.3(2) . .
B6 O12 B4 121.5(2) . .
B4 O13 B3 118.34(18) . .
B2 O14 B4 112.80(19) 17_655 17_655
B2 O14 V3 122.98(13) 17_655 .
B4 O14 V3 120.80(16) 17_655 .
B4 O15 V1 133.10(17) . .
B4 O15 V4 126.78(16) . .
V1 O15 V4 100.03(8) . .
B9 O16 V1 131.00(15) 17_655 .
B9 O16 V2 127.96(14) 17_655 .
V1 O16 V2 100.93(8) . .
B8 O17 B1 121.48(18) . .
B8 O17 Zn1 136.88(15) . .
B1 O17 Zn1 89.47(12) . .
V2 O20 V5 144.87(10) . .
V2 O20 V3 101.02(8) . .
V5 O20 V3 101.04(8) . .
V1 O22 V4 100.64(8) . .
V1 O22 V2 101.60(8) . .
V4 O22 V2 147.79(10) . .
B6 O24 B2 121.1(2) . .
B3 O26 V3 130.00(15) 17_655 .
B3 O26 V5 127.92(15) 17_655 .
V3 O26 V5 101.79(8) . .
B7 O29 B3 119.9(2) . .
B7 O31 B7 127.2(3) . 8
O3 B1 O9 110.57(18) . 17_655
O3 B1 O17 103.48(18) . .
O9 B1 O17 111.82(19) 17_655 .
O3 B1 O8 112.64(19) . .
O9 B1 O8 109.37(18) 17_655 .
O17 B1 O8 108.87(18) . .
O3 B2 O7 110.3(2) . .
O3 B2 O24 105.47(19) . .
O7 B2 O24 109.6(2) . .
O3 B2 O14 112.1(2) . 17_655
O7 B2 O14 109.03(19) . 17_655
O24 B2 O14 110.3(2) . 17_655
O13 B3 O26 110.55(19) . 17_655
O13 B3 O29 105.52(19) . .
O26 B3 O29 109.5(2) 17_655 .
O13 B3 O1 113.5(2) . .
O26 B3 O1 108.37(19) 17_655 .
O29 B3 O1 109.24(19) . .
O13 B4 O15 110.0(2) . .
O13 B4 O14 112.5(2) . 17_655
O15 B4 O14 109.63(19) . 17_655
O13 B4 O12 106.69(19) . .
O15 B4 O12 109.8(2) . .
O14 B4 O12 108.05(19) 17_655 .
O4 B5 O10 111.70(19) 17_655 17_655
O4 B5 O11 104.14(19) 17_655 .
O10 B5 O11 111.7(2) 17_655 .
O4 B5 O1 112.2(2) 17_655 .
O10 B5 O1 108.61(19) 17_655 .
O11 B5 O1 108.45(19) . .
O27B B6 O24 118.3(3) . .
O27B B6 O27A 25.5(2) . .
O24 B6 O27A 111.3(4) . .
O27B B6 O12 118.3(3) . .
O24 B6 O12 121.9(3) . .
O27A B6 O12 125.4(3) . .
O29 B7 O11 123.6(2) . .
O29 B7 O31 120.8(2) . .
O11 B7 O31 115.6(2) . .
O17 B8 O2 121.4(2) . .
O17 B8 O25 117.6(2) . .
O2 B8 O25 121.0(2) . .
O4 B9 O16 110.16(19) . 17_655
O4 B9 O2 106.35(18) . .
O16 B9 O2 110.96(19) 17_655 .
O4 B9 O8 112.28(19) . .
O16 B9 O8 108.52(18) 17_655 .
O2 B9 O8 108.57(18) . .
N2 C1A C3A 108.5(3) . .
N2 C1B C3B 110.7(10) . .
N1 C2A C4 110.7(3) . .
C4 C2B N1 110.5(9) . .
C2B C4 N3 123.2(6) . .
C2B C4 C2A 40.8(6) . .
N3 C4 C2A 112.9(3) . .
N1 C3A C1A 110.7(3) . .
N1 C3B C1B 108.1(12) . .
C3B N1 C2A 84.5(8) . .
C3B N1 C3A 30.0(7) . .
C2A N1 C3A 113.8(3) . .
C3B N1 C2B 120.4(9) . .
C2A N1 C2B 37.5(5) . .
C3A N1 C2B 146.4(5) . .
C3B N1 Zn1 110.6(7) . .
C2A N1 Zn1 107.4(2) . .
C3A N1 Zn1 105.55(19) . .
C2B N1 Zn1 101.8(5) . .
C1A N2 C1B 30.4(6) . .
C1A N2 Zn1 113.4(2) . .
C1B N2 Zn1 97.2(5) . .
C4 N3 Zn1 107.09(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0687(16) .
Zn1 N3 2.090(2) .
Zn1 N2 2.105(3) .
Zn1 O30 2.129(3) .
Zn1 N1 2.162(2) .
Zn1 O17 2.4240(16) .
V1 O18 1.6348(18) .
V1 O22 1.9320(18) .
V1 O15 1.9339(17) .
V1 O16 1.9453(17) .
V1 O1 2.0033(19) .
V1 V4 2.9785(6) .
V1 V2 3.0022(5) .
V2 O23 1.6312(17) .
V2 O20 1.9405(17) .
V2 O22 1.9420(17) .
V2 O16 1.9474(18) .
V2 O9 1.9627(17) .
V2 V3 3.0046(5) .
V3 O21 1.6302(18) .
V3 O26 1.9297(17) .
V3 O9 1.9449(17) .
V3 O20 1.9529(18) .
V3 O14 2.0336(18) .
V3 V5 3.0111(6) .
V4 O19 1.6255(18) .
V4 O22 1.9380(18) .
V4 O6 1.9520(18) .
V4 O15 1.953(2) .
V4 O7 1.9592(17) .
V4 V6 3.0394(6) .
V5 O28 1.6288(18) .
V5 O6 1.9342(19) .
V5 O20 1.9484(17) .
V5 O26 1.9505(19) .
V5 O10 1.9595(18) .
V5 V6 2.9858(6) .
V6 O5 1.6267(19) .
V6 O10 1.9272(17) .
V6 O7 1.9316(17) .
V6 O6 1.9626(18) .
V6 O8 2.0189(17) .
O1 B3 1.513(3) .
O1 B5 1.520(3) .
O2 B8 1.362(3) .
O2 B9 1.492(3) .
O3 B1 1.437(3) .
O3 B2 1.441(3) .
O4 B9 1.433(3) .
O4 B5 1.438(3) 17_655
O7 B2 1.468(3) .
O8 B9 1.506(3) .
O8 B1 1.508(3) .
O9 B1 1.464(3) 17_655
O10 B5 1.460(3) 17_655
O11 B7 1.363(3) .
O11 B5 1.480(3) .
O12 B6 1.374(4) .
O12 B4 1.509(3) .
O13 B4 1.436(4) .
O13 B3 1.443(3) .
O14 B2 1.501(3) 17_655
O14 B4 1.507(3) 17_655
O15 B4 1.460(3) .
O16 B9 1.472(3) 17_655
O17 B8 1.358(3) .
O17 B1 1.479(3) .
O24 B6 1.353(4) .
O24 B2 1.479(3) .
O25 B8 1.374(3) .
O26 B3 1.471(3) 17_655
O27A B6 1.434(6) .
O27B B6 1.372(5) .
O29 B7 1.345(3) .
O29 B3 1.487(3) .
O31 B7 1.380(3) .
O31 B7 1.380(3) 8
B1 O9 1.464(3) 17_655
B2 O14 1.501(3) 17_655
B3 O26 1.471(3) 17_655
B4 O14 1.507(3) 17_655
B5 O4 1.438(3) 17_655
B5 O10 1.460(3) 17_655
B9 O16 1.472(3) 17_655
C1A N2 1.475(4) .
C1A C3A 1.534(5) .
C1B N2 1.509(13) .
C1B C3B 1.528(19) .
C2A N1 1.454(4) .
C2A C4 1.509(5) .
C2B C4 1.334(13) .
C2B N1 1.626(13) .
C4 N3 1.473(4) .
C3A N1 1.525(5) .
C3B N1 1.179(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 13 4 ' '
2 0.000 0.000 0.500 13 4 ' '
3 0.064 0.014 0.233 6287 819 ' '
4 0.000 0.500 0.000 13 4 ' '
5 0.000 0.500 0.500 13 4 ' '
6 0.136 0.078 0.681 26 7 ' '
7 0.136 0.422 0.181 26 6 ' '
8 0.136 0.578 0.319 25 7 ' '
9 0.136 0.922 0.819 26 7 ' '
10 0.173 0.115 0.567 25 7 ' '
11 0.173 0.385 0.067 25 7 ' '
12 0.173 0.615 0.433 26 7 ' '
13 0.173 0.885 0.933 25 7 ' '
14 0.163 0.087 0.125 18 8 ' '
15 0.163 0.413 0.625 18 9 ' '
16 0.163 0.587 0.875 18 8 ' '
17 0.163 0.913 0.375 18 8 ' '
18 0.250 0.250 0.250 13 4 ' '
19 0.250 0.250 0.750 13 4 ' '
20 0.250 0.750 0.750 13 4 ' '
21 0.250 0.750 0.250 13 4 ' '
22 0.328 0.114 0.431 26 8 ' '
23 0.328 0.386 0.931 26 7 ' '
24 0.328 0.614 0.569 26 7 ' '
25 0.328 0.886 0.069 25 7 ' '
26 0.336 0.087 0.875 18 7 ' '
27 0.336 0.413 0.375 18 9 ' '
28 0.336 0.587 0.125 18 8 ' '
29 0.336 0.913 0.625 18 8 ' '
30 0.365 0.077 0.317 25 8 ' '
31 0.365 0.423 0.817 25 7 ' '
32 0.365 0.577 0.683 25 7 ' '
33 0.365 0.923 0.183 26 7 ' '
34 0.500 0.000 0.000 13 4 ' '
35 0.500 0.000 0.500 13 4 ' '
36 0.500 0.500 0.500 13 4 ' '
37 0.500 0.500 0.000 13 4 ' '
38 0.636 0.078 0.819 25 7 ' '
39 0.636 0.422 0.319 26 7 ' '
40 0.636 0.578 0.181 26 7 ' '
41 0.636 0.922 0.681 26 6 ' '
42 0.673 0.115 0.933 26 7 ' '
43 0.673 0.385 0.433 25 7 ' '
44 0.673 0.615 0.067 25 7 ' '
45 0.673 0.885 0.567 25 7 ' '
46 0.663 0.087 0.375 18 8 ' '
47 0.663 0.413 0.875 18 8 ' '
48 0.663 0.587 0.625 18 8 ' '
49 0.663 0.913 0.125 18 9 ' '
50 0.750 0.250 0.250 13 4 ' '
51 0.750 0.250 0.750 13 4 ' '
52 0.750 0.750 0.750 13 4 ' '
53 0.750 0.750 0.250 13 4 ' '
54 0.828 0.114 0.069 26 7 ' '
55 0.828 0.386 0.569 25 7 ' '
56 0.828 0.614 0.931 26 8 ' '
57 0.828 0.886 0.431 26 7 ' '
58 0.836 0.087 0.625 18 8 ' '
59 0.836 0.413 0.125 18 8 ' '
60 0.836 0.587 0.375 18 7 ' '
61 0.836 0.913 0.875 18 9 ' '
62 0.865 0.077 0.183 25 7 ' '
63 0.865 0.423 0.683 26 7 ' '
64 0.865 0.577 0.817 25 8 ' '
65 0.865 0.923 0.317 25 7 ' '
