#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034424.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_7034424
loop_
_publ_author_name
'Ou, Sha'
'Zheng, Jun-Ping'
'Kong, Guo-Qiang'
'Wu, Chuan-De'
_publ_section_title
;
 Designed synthesis of a series of zwitterion-polyoxometalate hybrid
 materials for selective scavenging and photolysis of dyes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7862
_journal_page_last               7869
_journal_paper_doi               10.1039/c5dt00577a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H32 B N8 O48 W12 Zn'
_chemical_formula_weight         3699.14
_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
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.761(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.949(12)
_cell_length_b                   31.1225(14)
_cell_length_c                   19.7567(14)
_cell_measurement_reflns_used    18815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      3.28
_cell_volume                     12695(7)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'Diamond 3.1a (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18815
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.28
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.069
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6588
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
About three [(CH₃)₂NH₂]⁺, four DMF and four water lattice 
guests were removed from the formula unit by the SQUEEZE process.
;
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10464
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0843
_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)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                3873
_reflns_number_total             10464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00577a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7034421--7034425.cif.'
_cod_original_cell_volume        12695(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7034424
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
W1 W 0.38061(6) 0.13044(3) 0.31526(5) 0.1099(4) Uani 1 1 d .
W2 W 0.37964(7) 0.24281(4) 0.31502(6) 0.1296(5) Uani 1 1 d .
W3 W 0.61828(6) 0.24335(4) 0.36141(6) 0.1233(4) Uani 1 1 d .
W4 W 0.49765(6) 0.18720(4) 0.42588(6) 0.1239(4) Uani 1 1 d .
W5 W 0.61798(6) 0.13050(4) 0.36059(7) 0.1272(4) Uani 1 1 d .
W6 W 0.5000 0.29916(4) 0.2500 0.1133(5) Uani 1 2 d S
W7 W 0.5000 0.07367(4) 0.2500 0.1317(6) Uani 1 2 d S
B1 B 0.5000 0.1873(5) 0.2500 0.046(6) Uani 1 2 d SD
Zn1 Zn 0.5000 -0.17837(10) 0.2500 0.0882(10) Uani 1 2 d S
O1 O 0.4583(10) 0.1479(6) 0.2499(12) 0.086(7) Uani 0.50 1 d PDU
O2 O 0.4549(9) 0.1848(6) 0.3017(9) 0.072(6) Uani 0.50 1 d PD
O3 O 0.4365(9) 0.2860(5) 0.1698(9) 0.143(6) Uani 1 1 d .
O4 O 0.5626(13) 0.1466(7) 0.4102(13) 0.206(9) Uani 1 1 d U
O5 O 0.5000 0.3502(10) 0.2500 0.184(11) Uani 1 2 d SU
O6 O 0.3303(11) 0.1024(7) 0.3481(10) 0.176(7) Uani 1 1 d U
O7 O 0.6732(9) 0.1033(5) 0.4137(9) 0.149(6) Uani 1 1 d .
O8 O 0.5620(9) 0.2297(5) 0.4177(9) 0.145(6) Uani 1 1 d U
O9 O 0.3467(10) 0.1854(7) 0.3131(8) 0.162(7) Uani 1 1 d .
O10 O 0.4406(11) 0.2283(5) 0.3989(9) 0.173(8) Uani 1 1 d .
O11 O 0.6512(11) 0.1849(6) 0.3734(10) 0.173(7) Uani 1 1 d U
O12 O 0.4371(11) 0.0868(6) 0.1701(10) 0.180(8) Uani 1 1 d .
O13 O 0.4373(11) 0.0859(5) 0.3042(8) 0.158(7) Uani 1 1 d .
O14 O 0.4368(10) 0.2877(6) 0.3034(9) 0.159(7) Uani 1 1 d .
O15 O 0.6741(10) 0.2695(5) 0.4125(10) 0.155(7) Uani 1 1 d .
O16 O 0.4368(10) 0.1453(5) 0.3994(9) 0.152(7) Uani 1 1 d .
O17 O 0.3499(10) 0.1287(5) 0.2212(10) 0.160(7) Uani 1 1 d .
O18 O 0.6475(10) 0.2440(6) 0.2827(10) 0.166(7) Uani 1 1 d U
O19 O 0.4960(9) 0.1864(5) 0.5062(10) 0.147(6) Uani 1 1 d .
O20 O 0.3256(11) 0.2702(4) 0.3454(9) 0.166(8) Uani 1 1 d .
O21 O 0.4583(11) 0.2270(6) 0.2437(11) 0.086(7) Uani 0.50 1 d PD
O22 O 0.5385(14) 0.1857(9) 0.3220(8) 0.117(9) Uani 0.50 1 d PDU
O23 O 0.5000 0.0221(8) 0.2500 0.168(10) Uani 1 2 d S
O24 O 0.9612(7) -0.6422(4) 0.3157(6) 0.099(4) Uani 1 1 d .
O25 O 0.9064(8) -0.6003(4) 0.2344(7) 0.108(4) Uani 1 1 d .
O26 O 0.5067(12) -0.2443(6) 0.3383(10) 0.176(6) Uani 1 1 d U
O27 O 0.5736(10) -0.2060(6) 0.3050(10) 0.157(7) Uani 1 1 d U
N1 N 0.9064(9) -0.4859(5) 0.5079(9) 0.093(5) Uani 1 1 d .
N2 N 0.9055(8) -0.4250(4) 0.5594(10) 0.085(5) Uani 1 1 d .
N3 N 0.8420(9) -0.3608(5) 0.5656(10) 0.097(5) Uani 1 1 d .
N4 N 0.7551(9) -0.3293(5) 0.5195(9) 0.086(5) Uani 1 1 d .
C1 C 0.9307(12) -0.6092(7) 0.2968(13) 0.101(6) Uani 1 1 d U
C2 C 0.9203(7) -0.5774(4) 0.3532(6) 0.091(6) Uani 1 1 d G
C3 C 0.9029(8) -0.5354(5) 0.3346(5) 0.123(9) Uani 1 1 d G
H3A H 0.8956 -0.5274 0.2886 0.148 Uiso 1 1 calc R
C4 C 0.8966(8) -0.5052(3) 0.3850(7) 0.108(8) Uani 1 1 d G
H4A H 0.8850 -0.4771 0.3726 0.130 Uiso 1 1 calc R
C5 C 0.9076(8) -0.5171(4) 0.4538(6) 0.088(6) Uani 1 1 d G
C6 C 0.9249(7) -0.5591(4) 0.4723(5) 0.101(7) Uani 1 1 d G
H6A H 0.9323 -0.5670 0.5184 0.121 Uiso 1 1 calc R
C7 C 0.9313(7) -0.5893(3) 0.4220(7) 0.086(6) Uani 1 1 d G
H7A H 0.9429 -0.6174 0.4344 0.103 Uiso 1 1 calc R
C8 C 0.9075(10) -0.4453(7) 0.5000(11) 0.091(6) Uani 1 1 d .
H8A H 0.9095 -0.4316 0.4586 0.109 Uiso 1 1 calc R
C9 C 0.9100(13) -0.4941(7) 0.5769(11) 0.110(8) Uani 1 1 d .
H9A H 0.9152 -0.5210 0.5976 0.133 Uiso 1 1 calc R
C10 C 0.9045(13) -0.4562(8) 0.6097(11) 0.119(8) Uani 1 1 d .
H10A H 0.9010 -0.4521 0.6556 0.143 Uiso 1 1 calc R
C11 C 0.9089(12) -0.3789(7) 0.5731(12) 0.113(7) Uani 1 1 d U
H11A H 0.9325 -0.3648 0.5411 0.136 Uiso 1 1 calc R
H11B H 0.9319 -0.3737 0.6193 0.136 Uiso 1 1 calc R
C12 C 0.8137(13) -0.3391(7) 0.5103(12) 0.106(7) Uani 1 1 d .
H12A H 0.8322 -0.3322 0.4721 0.127 Uiso 1 1 calc R
C13 C 0.8016(16) -0.3612(8) 0.6112(12) 0.125(9) Uani 1 1 d .
H13A H 0.8106 -0.3722 0.6555 0.149 Uiso 1 1 calc R
C14 C 0.7488(14) -0.3438(8) 0.5834(12) 0.118(8) Uani 1 1 d .
H14A H 0.7118 -0.3414 0.6033 0.142 Uiso 1 1 calc R
C15 C 0.7114(10) -0.3029(6) 0.4707(10) 0.158(7) Uani 1 1 d GU
C16 C 0.6490(11) -0.2964(6) 0.4836(8) 0.139(9) Uani 1 1 d GU
H16A H 0.6369 -0.3074 0.5233 0.166 Uiso 1 1 calc R
C17 C 0.6046(8) -0.2733(6) 0.4373(12) 0.158(7) Uani 1 1 d GU
H17A H 0.5628 -0.2689 0.4460 0.190 Uiso 1 1 calc R
C18 C 0.6226(11) -0.2567(6) 0.3780(10) 0.176(6) Uani 1 1 d GDU
C19 C 0.6851(12) -0.2632(7) 0.3650(9) 0.189(9) Uani 1 1 d GU
H19A H 0.6971 -0.2521 0.3254 0.227 Uiso 1 1 calc R
C20 C 0.7295(9) -0.2863(7) 0.4114(12) 0.189(9) Uani 1 1 d G
H20A H 0.7713 -0.2907 0.4027 0.227 Uiso 1 1 calc R
C21 C 0.5701(14) -0.2315(9) 0.3346(16) 0.150(11) Uani 1 1 d DU
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'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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
O6 W1 O9 103.8(10) . .
O6 W1 O17 104.5(10) . .
O9 W1 O17 86.4(7) . .
O6 W1 O13 96.9(10) . .
O9 W1 O13 159.3(9) . .
O17 W1 O13 88.9(7) . .
O6 W1 O16 97.5(10) . .
O9 W1 O16 88.5(7) . .
O17 W1 O16 158.0(9) . .
O13 W1 O16 88.3(7) . .
O6 W1 O1 159.6(9) . .
O9 W1 O1 94.3(8) . .
O17 W1 O1 66.8(8) . .
O13 W1 O1 65.5(8) . .
O16 W1 O1 92.3(8) . .
O6 W1 O2 160.4(8) . .
O9 W1 O2 65.8(7) . .
O17 W1 O2 91.8(8) . .
O13 W1 O2 94.3(8) . .
O16 W1 O2 66.7(8) . .
O1 W1 O2 38.9(6) . .
O20 W2 O14 98.9(9) . .
O20 W2 O9 103.1(9) . .
O14 W2 O9 158.0(9) . .
O20 W2 O18 104.9(9) . 2_655
O14 W2 O18 87.1(8) . 2_655
O9 W2 O18 87.4(7) . 2_655
O20 W2 O10 101.8(9) . .
O14 W2 O10 86.5(7) . .
O9 W2 O10 89.0(7) . .
O18 W2 O10 153.2(9) 2_655 .
O20 W2 O21 157.6(7) . .
O14 W2 O21 64.2(8) . .
O9 W2 O21 94.5(8) . .
O18 W2 O21 61.8(8) 2_655 .
O10 W2 O21 92.1(8) . .
O20 W2 O2 159.8(6) . .
O14 W2 O2 95.8(8) . .
O9 W2 O2 62.9(8) . .
O18 W2 O2 89.5(8) 2_655 .
O10 W2 O2 65.3(7) . .
O21 W2 O2 42.5(5) . .
O15 W3 O18 102.7(9) . .
O15 W3 O3 101.1(8) . 2_655
O18 W3 O3 89.2(8) . 2_655
O15 W3 O8 102.2(9) . .
O18 W3 O8 155.0(9) . .
O3 W3 O8 86.5(8) 2_655 .
O15 W3 O11 101.0(9) . .
O18 W3 O11 87.1(9) . .
O3 W3 O11 157.9(8) 2_655 .
O8 W3 O11 87.7(8) . .
O15 W3 O21 157.9(7) . 2_655
O18 W3 O21 62.0(9) . 2_655
O3 W3 O21 64.8(8) 2_655 2_655
O8 W3 O21 94.1(8) . 2_655
O11 W3 O21 94.4(8) . 2_655
O15 W3 O22 158.4(7) . .
O18 W3 O22 92.7(9) . .
O3 W3 O22 94.0(8) 2_655 .
O8 W3 O22 63.2(8) . .
O11 W3 O22 64.5(9) . .
O21 W3 O22 43.7(5) 2_655 .
O19 W4 O10 100.6(9) . .
O19 W4 O16 98.1(8) . .
O10 W4 O16 91.5(8) . .
O19 W4 O8 103.2(8) . .
O10 W4 O8 85.7(8) . .
O16 W4 O8 158.6(8) . .
O19 W4 O4 106.6(10) . .
O10 W4 O4 152.6(9) . .
O16 W4 O4 87.8(9) . .
O8 W4 O4 85.0(9) . .
O19 W4 O22 160.1(8) . .
O10 W4 O22 94.5(9) . .
O16 W4 O22 94.3(9) . .
O8 W4 O22 64.9(8) . .
O4 W4 O22 58.3(9) . .
O19 W4 O2 157.6(7) . .
O10 W4 O2 67.0(7) . .
O16 W4 O2 65.0(7) . .
O8 W4 O2 94.5(7) . .
O4 W4 O2 88.1(8) . .
O22 W4 O2 42.0(6) . .
O7 W5 O4 104.7(10) . .
O7 W5 O12 99.5(9) . 2_655
O4 W5 O12 87.5(11) . 2_655
O7 W5 O11 100.1(9) . .
O4 W5 O11 86.0(10) . .
O12 W5 O11 160.3(9) 2_655 .
O7 W5 O17 102.7(9) . 2_655
O4 W5 O17 152.6(10) . 2_655
O12 W5 O17 89.4(8) 2_655 2_655
O11 W5 O17 87.9(8) . 2_655
O7 W5 O22 158.4(7) . .
O4 W5 O22 58.5(10) . .
O12 W5 O22 93.6(9) 2_655 .
O11 W5 O22 67.2(10) . .
O17 W5 O22 94.5(9) 2_655 .
O5 W6 O14 101.0(6) . .
O5 W6 O14 101.0(6) . 2_655
O14 W6 O14 158.0(12) . 2_655
O5 W6 O3 102.2(5) . .
O14 W6 O3 88.1(7) . .
O14 W6 O3 87.2(7) 2_655 .
O5 W6 O3 102.2(5) . 2_655
O14 W6 O3 87.2(7) . 2_655
O14 W6 O3 88.1(7) 2_655 2_655
O3 W6 O3 155.5(10) . 2_655
O5 W6 O21 159.0(5) . 2_655
O14 W6 O21 94.5(8) . 2_655
O14 W6 O21 64.2(8) 2_655 2_655
O3 W6 O21 92.2(7) . 2_655
O3 W6 O21 64.3(7) 2_655 2_655
O5 W6 O21 159.0(5) . .
O14 W6 O21 64.2(8) . .
O14 W6 O21 94.5(8) 2_655 .
O3 W6 O21 64.3(7) . .
O3 W6 O21 92.2(7) 2_655 .
O21 W6 O21 42.0(9) 2_655 .
O23 W7 O13 101.8(6) . .
O23 W7 O13 101.8(6) . 2_655
O13 W7 O13 156.5(11) . 2_655
O23 W7 O12 102.2(6) . 2_655
O13 W7 O12 86.3(9) . 2_655
O13 W7 O12 88.7(8) 2_655 2_655
O23 W7 O12 102.2(6) . .
O13 W7 O12 88.7(8) . .
O13 W7 O12 86.3(9) 2_655 .
O12 W7 O12 155.5(11) 2_655 .
O23 W7 O1 159.3(4) . .
O13 W7 O1 61.8(7) . .
O13 W7 O1 95.3(7) 2_655 .
O12 W7 O1 89.8(8) 2_655 .
O12 W7 O1 66.9(7) . .
O23 W7 O1 159.3(4) . 2_655
O13 W7 O1 95.3(7) . 2_655
O13 W7 O1 61.8(7) 2_655 2_655
O12 W7 O1 66.9(7) 2_655 2_655
O12 W7 O1 89.8(8) . 2_655
O1 W7 O1 41.5(9) . 2_655
O2 B1 O2 174.1(19) . 2_655
O2 B1 O21 71.1(13) . .
O2 B1 O21 114.0(14) 2_655 .
O2 B1 O21 114.0(14) . 2_655
O2 B1 O21 71.1(13) 2_655 2_655
O21 B1 O21 70(2) . 2_655
O2 B1 O1 61.9(12) . .
O2 B1 O1 112.8(15) 2_655 .
O21 B1 O1 109.9(14) . .
O21 B1 O1 175.3(13) 2_655 .
O2 B1 O1 112.8(15) . 2_655
O2 B1 O1 61.9(12) 2_655 2_655
O21 B1 O1 175.3(13) . 2_655
O21 B1 O1 109.9(14) 2_655 2_655
O1 B1 O1 71(2) . 2_655
O2 B1 O22 109.8(15) . 2_655
O2 B1 O22 69.9(15) 2_655 2_655
O21 B1 O22 74.9(15) . 2_655
O21 B1 O22 108.3(16) 2_655 2_655
O1 B1 O22 75.8(15) . 2_655
O1 B1 O22 101.0(16) 2_655 2_655
O2 B1 O22 69.9(15) . .
O2 B1 O22 109.8(15) 2_655 .
O21 B1 O22 108.3(16) . .
O21 B1 O22 74.9(15) 2_655 .
O1 B1 O22 101.0(16) . .
O1 B1 O22 75.8(15) 2_655 .
O22 B1 O22 176(2) 2_655 .
O27 Zn1 O27 127.1(11) 2_655 .
O27 Zn1 O24 104.1(8) 2_655 3_455
O27 Zn1 O24 105.1(7) . 3_455
O27 Zn1 O24 105.1(7) 2_655 4_655
O27 Zn1 O24 104.1(8) . 4_655
O24 Zn1 O24 111.2(8) 3_455 4_655
B1 O1 O2 59.0(7) . .
B1 O1 O1 54.6(10) . 2_655
O2 O1 O1 99.0(14) . 2_655
B1 O1 W1 130.9(14) . .
O2 O1 W1 71.9(11) . .
O1 O1 W1 143.0(18) 2_655 .
B1 O1 W7 123.8(14) . .
O2 O1 W7 138.6(15) . .
O1 O1 W7 69.3(4) 2_655 .
W1 O1 W7 93.6(6) . .
B1 O2 O1 59.1(8) . .
B1 O2 O22 55.2(8) . .
O1 O2 O22 90.4(13) . .
B1 O2 O21 54.5(7) . .
O1 O2 O21 96.5(12) . .
O22 O2 O21 89.3(13) . .
B1 O2 W1 128.3(12) . .
O1 O2 W1 69.2(10) . .
O22 O2 W1 130.6(13) . .
O21 O2 W1 135.9(14) . .
B1 O2 W2 121.8(11) . .
O1 O2 W2 136.4(14) . .
O22 O2 W2 127.6(13) . .
O21 O2 W2 67.4(9) . .
W1 O2 W2 93.9(5) . .
B1 O2 W4 120.6(11) . .
O1 O2 W4 129.0(13) . .
O22 O2 W4 65.5(10) . .
O21 O2 W4 125.4(13) . .
W1 O2 W4 92.5(5) . .
W2 O2 W4 90.1(5) . .
W3 O3 W6 138.6(9) 2_655 .
W5 O4 W4 148.3(14) . .
W3 O8 W4 139.2(10) . .
W1 O9 W2 136.7(11) . .
W4 O10 W2 136.8(8) . .
W5 O11 W3 136.8(12) . .
W5 O12 W7 137.7(9) 2_655 .
W1 O13 W7 138.0(11) . .
W6 O14 W2 137.7(11) . .
W4 O16 W1 135.3(10) . .
W5 O17 W1 139.0(12) 2_655 .
W3 O18 W2 143.0(13) . 2_655
B1 O21 O21 55.2(11) . 2_655
B1 O21 O2 54.4(7) . .
O21 O21 O2 93.3(13) 2_655 .
B1 O21 W2 124.5(13) . .
O21 O21 W2 134.2(18) 2_655 .
O2 O21 W2 70.1(10) . .
B1 O21 W6 124.2(15) . .
O21 O21 W6 69.0(5) 2_655 .
O2 O21 W6 136.1(14) . .
W2 O21 W6 93.3(6) . .
B1 O21 W3 121.8(11) . 2_655
O21 O21 W3 128.7(19) 2_655 2_655
O2 O21 W3 128.0(15) . 2_655
W2 O21 W3 92.2(7) . 2_655
W6 O21 W3 91.8(6) . 2_655
B1 O22 O2 54.9(8) . .
B1 O22 W4 127.2(17) . .
O2 O22 W4 72.5(12) . .
B1 O22 W5 123.2(16) . .
O2 O22 W5 132.5(16) . .
W4 O22 W5 94.1(6) . .
B1 O22 W3 119.6(16) . .
O2 O22 W3 133.2(15) . .
W4 O22 W3 92.1(6) . .
W5 O22 W3 91.3(8) . .
C1 O24 Zn1 121.4(14) . 3_545
C21 O27 Zn1 124(2) . .
C8 N1 C9 107.8(17) . .
C8 N1 C5 124.9(17) . .
C9 N1 C5 127.0(17) . .
C8 N2 C10 107.6(16) . .
C8 N2 C11 128.3(18) . .
C10 N2 C11 124(2) . .
C12 N3 C13 108(2) . .
C12 N3 C11 123(2) . .
C13 N3 C11 128(2) . .
C12 N4 C14 106.9(18) . .
C12 N4 C15 122(2) . .
C14 N4 C15 130(2) . .
O24 C1 O25 125(2) . .
O24 C1 C2 117(2) . .
O25 C1 C2 118(2) . .
C3 C2 C7 120.0 . .
C3 C2 C1 118.7(13) . .
C7 C2 C1 121.3(13) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 N1 121.6(12) . .
C6 C5 N1 118.2(11) . .
C7 C6 C5 120.0 . .
C6 C7 C2 120.0 . .
N1 C8 N2 110.9(18) . .
C10 C9 N1 108.4(19) . .
C9 C10 N2 104.6(19) . .
N2 C11 N3 109.6(17) . .
N4 C12 N3 108(2) . .
C14 C13 N3 108(2) . .
C13 C14 N4 109(2) . .
C16 C15 C20 120.0 . .
C16 C15 N4 117.6(18) . .
C20 C15 N4 122.3(18) . .
C17 C16 C15 120.0 . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 C21 126(2) . .
C17 C18 C21 113(2) . .
C18 C19 C20 120.0 . .
C19 C20 C15 120.0 . .
O27 C21 O26 115(2) . .
O27 C21 C18 129(3) . .
O26 C21 C18 116(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O6 1.59(2) .
W1 O9 1.85(2) .
W1 O17 1.86(2) .
W1 O13 1.862(18) .
W1 O16 1.924(17) .
W1 O1 2.31(2) .
W1 O2 2.345(17) .
W2 O20 1.61(2) .
W2 O14 1.88(2) .
W2 O9 1.91(2) .
W2 O18 1.92(2) 2_655
W2 O10 1.97(2) .
W2 O21 2.39(2) .
W2 O2 2.439(17) .
W3 O15 1.628(19) .
W3 O18 1.77(2) .
W3 O3 1.794(18) 2_655
W3 O8 1.80(2) .
W3 O11 1.95(2) .
W3 O21 2.45(2) 2_655
W3 O22 2.49(3) .
W4 O19 1.594(19) .
W4 O10 1.77(2) .
W4 O16 1.84(2) .
W4 O8 1.915(19) .
W4 O4 1.92(3) .
W4 O22 2.35(3) .
W4 O2 2.467(19) .
W5 O7 1.656(17) .
W5 O4 1.71(3) .
W5 O12 1.82(2) 2_655
W5 O11 1.83(2) .
W5 O17 1.85(2) 2_655
W5 O22 2.42(2) .
W6 O5 1.59(3) .
W6 O14 1.86(2) .
W6 O14 1.86(2) 2_655
W6 O3 1.933(19) .
W6 O3 1.933(19) 2_655
W6 O21 2.40(2) 2_655
W6 O21 2.40(2) .
W7 O23 1.61(3) .
W7 O13 1.87(2) .
W7 O13 1.87(2) 2_655
W7 O12 1.92(2) 2_655
W7 O12 1.92(2) .
W7 O1 2.47(2) .
W7 O1 2.47(2) 2_655
B1 O2 1.506(9) .
B1 O2 1.506(9) 2_655
B1 O21 1.507(10) .
B1 O21 1.507(10) 2_655
B1 O1 1.507(10) .
B1 O1 1.507(10) 2_655
B1 O22 1.512(10) 2_655
B1 O22 1.512(10) .
Zn1 O27 1.93(2) 2_655
Zn1 O27 1.93(2) .
Zn1 O24 1.992(13) 3_455
Zn1 O24 1.992(13) 4_655
O1 O2 1.55(3) .
O1 O1 1.75(4) 2_655
O2 O22 1.73(3) .
O2 O21 1.75(3) .
O3 W3 1.794(18) 2_655
O12 W5 1.82(2) 2_655
O17 W5 1.85(2) 2_655
O18 W2 1.92(2) 2_655
O21 O21 1.72(5) 2_655
O21 W3 2.45(2) 2_655
O24 C1 1.23(2) .
O24 Zn1 1.992(13) 3_545
O25 C1 1.28(2) .
O26 C21 1.40(3) .
O27 C21 1.00(3) .
N1 C8 1.27(2) .
N1 C9 1.38(2) .
N1 C5 1.447(18) .
N2 C8 1.34(2) .
N2 C10 1.39(2) .
N2 C11 1.46(2) .
N3 C12 1.34(2) .
N3 C13 1.34(3) .
N3 C11 1.49(3) .
N4 C12 1.31(3) .
N4 C14 1.37(2) .
N4 C15 1.46(2) .
C1 C2 1.53(3) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C9 C10 1.36(3) .
C13 C14 1.27(3) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 C21 1.495(10) .
C19 C20 1.3900 .
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 -0.004 -0.003 -0.011 6867 1211 ' '
