#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034423.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_7034423
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 N8 O48 Si W12 Zn'
_chemical_formula_weight         3716.42
_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                 100.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.826(18)
_cell_length_b                   30.504(16)
_cell_length_c                   19.495(11)
_cell_measurement_reflns_used    38793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.86
_cell_volume                     12771(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38815
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.87
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.012
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            'light grey'
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
About two [(CH₃)₂NH₂]⁺, seven DMF and thirteen water lattice 
guests were removed from the formula unit by the SQUEEZE process.
;
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0939
_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)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                4376
_reflns_number_total             11297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00577a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034421--7034425.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7034423
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 0.38218(6) 0.13286(3) 0.31348(5) 0.1235(4) Uani 1 1 d .
W2 W 0.38150(6) 0.24870(4) 0.31364(6) 0.1381(5) Uani 1 1 d .
W3 W 0.61503(7) 0.24870(3) 0.36601(5) 0.1267(4) Uani 1 1 d .
W4 W 0.49661(6) 0.19095(3) 0.42919(5) 0.1207(4) Uani 1 1 d .
W5 W 0.61338(7) 0.13372(4) 0.36623(6) 0.1492(5) Uani 1 1 d .
W6 W 0.5000 0.30596(5) 0.2500 0.1548(7) Uani 1 2 d S
W7 W 0.5000 0.07497(4) 0.2500 0.1553(8) Uani 1 2 d S
Si1 Si 0.5000 0.19090(18) 0.2500 0.0727(19) Uani 1 2 d SD
Zn1 Zn 0.5000 -0.18160(9) 0.2500 0.0856(9) Uani 1 2 d S
O1 O 0.4549(11) 0.1527(7) 0.2458(15) 0.118(9) Uani 0.50 1 d PDU
O2 O 0.4598(10) 0.1883(5) 0.3052(10) 0.087(7) Uani 0.50 1 d PD
O3 O 0.4380(9) 0.2935(6) 0.1654(9) 0.155(6) Uani 1 1 d U
O4 O 0.5583(8) 0.1481(6) 0.4256(10) 0.159(7) Uani 1 1 d .
O5 O 0.5000 0.3631(7) 0.2500 0.129(7) Uani 1 2 d S
O6 O 0.3252(15) 0.1043(10) 0.3457(15) 0.247(8) Uani 1 1 d U
O7 O 0.6679(9) 0.1050(5) 0.4220(7) 0.139(6) Uani 1 1 d .
O8 O 0.5591(8) 0.2353(5) 0.4246(9) 0.137(6) Uani 1 1 d .
O9 O 0.3531(9) 0.1910(8) 0.3123(8) 0.177(9) Uani 1 1 d .
O10 O 0.4315(9) 0.2342(6) 0.3972(10) 0.160(6) Uani 1 1 d U
O11 O 0.6464(8) 0.1908(6) 0.3812(11) 0.155(6) Uani 1 1 d .
O12 O 0.4385(12) 0.0861(8) 0.1734(10) 0.207(10) Uani 1 1 d .
O13 O 0.4373(10) 0.0876(6) 0.3031(9) 0.166(6) Uani 1 1 d U
O14 O 0.4385(12) 0.2955(7) 0.3031(8) 0.188(9) Uani 1 1 d .
O15 O 0.6705(9) 0.2742(6) 0.4162(9) 0.147(6) Uani 1 1 d .
O16 O 0.4385(10) 0.1496(7) 0.3968(8) 0.159(7) Uani 1 1 d .
O17 O 0.3546(13) 0.1306(6) 0.2172(9) 0.193(10) Uani 1 1 d .
O18 O 0.6500(11) 0.2502(7) 0.2856(11) 0.187(8) Uani 1 1 d .
O19 O 0.4951(11) 0.1918(5) 0.5138(9) 0.170(8) Uani 1 1 d .
O20 O 0.3241(8) 0.2745(4) 0.3415(7) 0.118(5) Uani 1 1 d .
O21 O 0.4556(11) 0.2293(7) 0.2375(14) 0.115(9) Uani 0.50 1 d PDU
O22 O 0.4626(11) 0.1931(8) 0.1780(7) 0.098(7) Uani 0.50 1 d PDU
O23 O 0.5000 0.0218(9) 0.2500 0.152(9) Uani 1 2 d S
O24 O 0.9641(6) -0.6445(4) 0.3154(6) 0.094(4) Uani 1 1 d U
O25 O 0.9081(7) -0.6027(4) 0.2343(6) 0.100(4) Uani 1 1 d .
O26 O 0.5554(9) -0.2114(6) 0.3221(9) 0.156(5) Uani 1 1 d D
O27 O 0.6092(14) -0.2408(10) 0.2425(12) 0.247(8) Uani 1 1 d DU
N1 N 0.9115(8) -0.4848(4) 0.5068(6) 0.086(4) Uani 1 1 d .
N2 N 0.9116(7) -0.4243(4) 0.5595(7) 0.083(4) Uani 1 1 d .
N3 N 0.8492(7) -0.3578(5) 0.5622(8) 0.078(4) Uani 1 1 d .
N4 N 0.7646(7) -0.3274(5) 0.5108(8) 0.080(4) Uani 1 1 d .
C1 C 0.9320(9) -0.6119(6) 0.2915(10) 0.082(5) Uani 1 1 d U
C2 C 0.9207(6) -0.5794(3) 0.3502(4) 0.073(5) Uani 1 1 d G
C3 C 0.9041(7) -0.5364(4) 0.3316(4) 0.106(7) Uani 1 1 d G
H3A H 0.8958 -0.5284 0.2848 0.128 Uiso 1 1 calc R
C4 C 0.8998(7) -0.5055(3) 0.3829(5) 0.108(7) Uani 1 1 d G
H4A H 0.8887 -0.4768 0.3705 0.130 Uiso 1 1 calc R
C5 C 0.9123(7) -0.5175(3) 0.4528(5) 0.080(5) Uani 1 1 d G
C6 C 0.9289(7) -0.5604(3) 0.4714(4) 0.098(6) Uani 1 1 d G
H6A H 0.9373 -0.5685 0.5181 0.118 Uiso 1 1 calc R
C7 C 0.9332(6) -0.5914(3) 0.4201(5) 0.098(6) Uani 1 1 d G
H7A H 0.9443 -0.6201 0.4325 0.118 Uiso 1 1 calc R
C8 C 0.9109(9) -0.4438(6) 0.5002(10) 0.094(6) Uani 1 1 d .
H8A H 0.9101 -0.4292 0.4582 0.112 Uiso 1 1 calc R
C9 C 0.9102(11) -0.4926(8) 0.5730(12) 0.120(7) Uani 1 1 d U
H9A H 0.9073 -0.5205 0.5914 0.144 Uiso 1 1 calc R
C10 C 0.9136(11) -0.4567(6) 0.6098(8) 0.102(7) Uani 1 1 d .
H10A H 0.9166 -0.4536 0.6577 0.123 Uiso 1 1 calc R
C11 C 0.9129(10) -0.3782(6) 0.5725(10) 0.097(6) Uani 1 1 d U
H11A H 0.9371 -0.3641 0.5416 0.116 Uiso 1 1 calc R
H11B H 0.9338 -0.3730 0.6201 0.116 Uiso 1 1 calc R
C12 C 0.8187(12) -0.3397(6) 0.5067(10) 0.089(6) Uani 1 1 d .
H12A H 0.8356 -0.3360 0.4665 0.107 Uiso 1 1 calc R
C13 C 0.8142(11) -0.3568(6) 0.6097(11) 0.097(6) Uani 1 1 d .
H13A H 0.8243 -0.3686 0.6542 0.117 Uiso 1 1 calc R
C14 C 0.7619(13) -0.3361(9) 0.5839(13) 0.132(8) Uani 1 1 d U
H14A H 0.7300 -0.3285 0.6076 0.159 Uiso 1 1 calc R
C15 C 0.7195(7) -0.3040(5) 0.4654(7) 0.109(7) Uani 1 1 d G
C16 C 0.6657(8) -0.2851(5) 0.4809(6) 0.147(12) Uani 1 1 d G
H16A H 0.6565 -0.2876 0.5256 0.176 Uiso 1 1 calc R
C17 C 0.6254(7) -0.2625(5) 0.4297(8) 0.107(6) Uani 1 1 d GU
H17A H 0.5894 -0.2498 0.4401 0.129 Uiso 1 1 calc R
C18 C 0.6390(8) -0.2587(5) 0.3630(7) 0.141(8) Uani 1 1 d GDU
C19 C 0.6929(9) -0.2775(6) 0.3475(6) 0.139(8) Uani 1 1 d GU
H19A H 0.7020 -0.2750 0.3028 0.167 Uiso 1 1 calc R
C20 C 0.7332(7) -0.3002(5) 0.3987(8) 0.153(9) Uani 1 1 d GU
H20A H 0.7692 -0.3128 0.3883 0.184 Uiso 1 1 calc R
C21 C 0.5992(11) -0.2350(9) 0.3030(10) 0.156(5) 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'
Si Si 0.0817 0.0704 '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 O13 100.7(13) . .
O6 W1 O17 102.9(13) . .
O13 W1 O17 87.8(7) . .
O6 W1 O9 102.5(12) . .
O13 W1 O9 156.7(10) . .
O17 W1 O9 88.6(6) . .
O6 W1 O16 102.7(11) . .
O13 W1 O16 87.7(7) . .
O17 W1 O16 154.4(11) . .
O9 W1 O16 85.6(7) . .
O6 W1 O1 161.8(12) . .
O13 W1 O1 67.1(10) . .
O17 W1 O1 64.5(10) . .
O9 W1 O1 90.6(9) . .
O16 W1 O1 90.7(8) . .
O6 W1 O2 159.3(11) . .
O13 W1 O2 92.1(8) . .
O17 W1 O2 93.6(10) . .
O9 W1 O2 65.1(7) . .
O16 W1 O2 61.4(8) . .
O1 W1 O2 38.8(6) . .
O20 W2 O10 100.8(8) . .
O20 W2 O9 100.6(8) . .
O10 W2 O9 86.0(8) . .
O20 W2 O14 102.9(9) . .
O10 W2 O14 88.8(9) . .
O9 W2 O14 156.5(10) . .
O20 W2 O18 99.4(9) . 2_655
O10 W2 O18 159.5(10) . 2_655
O9 W2 O18 87.2(8) . 2_655
O14 W2 O18 89.8(7) . 2_655
O20 W2 O21 159.1(6) . .
O10 W2 O21 97.2(8) . .
O9 W2 O21 91.0(8) . .
O14 W2 O21 66.9(9) . .
O18 W2 O21 63.6(9) 2_655 .
O15 W3 O3 101.8(9) . 2_655
O15 W3 O8 103.7(8) . .
O3 W3 O8 85.6(7) 2_655 .
O15 W3 O18 97.0(10) . .
O3 W3 O18 91.7(8) 2_655 .
O8 W3 O18 159.2(10) . .
O15 W3 O11 98.2(9) . .
O3 W3 O11 159.9(9) 2_655 .
O8 W3 O11 87.6(7) . .
O18 W3 O11 88.0(8) . .
O15 W3 O21 159.1(8) . 2_655
O3 W3 O21 68.1(9) 2_655 2_655
O8 W3 O21 94.0(8) . 2_655
O18 W3 O21 66.0(10) . 2_655
O11 W3 O21 93.5(9) . 2_655
O15 W3 O22 161.1(7) . 2_655
O3 W3 O22 92.5(8) 2_655 2_655
O8 W3 O22 64.7(8) . 2_655
O18 W3 O22 94.8(10) . 2_655
O11 W3 O22 67.5(8) . 2_655
O21 W3 O22 39.4(6) 2_655 2_655
O19 W4 O16 102.7(8) . .
O19 W4 O4 100.9(10) . .
O16 W4 O4 88.0(8) . .
O19 W4 O8 100.1(8) . .
O16 W4 O8 157.2(7) . .
O4 W4 O8 88.2(7) . .
O19 W4 O10 99.5(10) . .
O16 W4 O10 86.4(7) . .
O4 W4 O10 159.5(8) . .
O8 W4 O10 89.5(7) . .
O19 W4 O2 159.7(9) . .
O16 W4 O2 62.7(6) . .
O4 W4 O2 93.0(7) . .
O8 W4 O2 95.1(6) . .
O10 W4 O2 67.0(7) . .
O19 W4 O22 159.7(9) . 2_655
O16 W4 O22 93.5(7) . 2_655
O4 W4 O22 67.1(8) . 2_655
O8 W4 O22 64.5(7) . 2_655
O10 W4 O22 93.7(8) . 2_655
O2 W4 O22 40.6(6) . 2_655
O7 W5 O4 100.4(8) . .
O7 W5 O17 101.5(10) . 2_655
O4 W5 O17 158.1(10) . 2_655
O7 W5 O11 99.9(8) . .
O4 W5 O11 87.6(8) . .
O17 W5 O11 89.4(7) 2_655 .
O7 W5 O12 99.3(9) . 2_655
O4 W5 O12 91.7(10) . 2_655
O17 W5 O12 84.1(8) 2_655 2_655
O11 W5 O12 160.6(9) . 2_655
O7 W5 O1 157.3(7) . 2_655
O4 W5 O1 98.0(8) . 2_655
O17 W5 O1 60.7(10) 2_655 2_655
O11 W5 O1 94.2(8) . 2_655
O12 W5 O1 66.7(8) 2_655 2_655
O7 W5 O22 159.4(6) . 2_655
O4 W5 O22 65.3(8) . 2_655
O17 W5 O22 93.7(9) 2_655 2_655
O11 W5 O22 66.2(7) . 2_655
O12 W5 O22 95.9(9) 2_655 2_655
O1 W5 O22 43.2(5) 2_655 2_655
O5 W6 O14 99.8(7) . 2_655
O5 W6 O14 99.8(7) . .
O14 W6 O14 160.3(14) 2_655 .
O5 W6 O3 101.1(6) . .
O14 W6 O3 87.5(9) 2_655 .
O14 W6 O3 88.7(8) . .
O5 W6 O3 101.1(6) . 2_655
O14 W6 O3 88.7(8) 2_655 2_655
O14 W6 O3 87.5(9) . 2_655
O3 W6 O3 157.9(12) . 2_655
O5 W6 O21 157.8(4) . 2_655
O14 W6 O21 66.0(8) 2_655 2_655
O14 W6 O21 95.2(9) . 2_655
O3 W6 O21 95.6(7) . 2_655
O3 W6 O21 63.1(8) 2_655 2_655
O5 W6 O21 157.8(4) . .
O14 W6 O21 95.2(9) 2_655 .
O14 W6 O21 66.0(8) . .
O3 W6 O21 63.1(8) . .
O3 W6 O21 95.6(7) 2_655 .
O21 W6 O21 44.5(8) 2_655 .
O23 W7 O12 100.5(7) . 2_655
O23 W7 O12 100.5(7) . .
O12 W7 O12 159.0(15) 2_655 .
O23 W7 O13 101.7(6) . .
O12 W7 O13 90.7(10) 2_655 .
O12 W7 O13 85.0(9) . .
O23 W7 O13 101.7(6) . 2_655
O12 W7 O13 85.0(9) 2_655 2_655
O12 W7 O13 90.7(10) . 2_655
O13 W7 O13 156.6(12) . 2_655
O22 Si1 O22 174.8(19) . 2_655
O22 Si1 O2 112.5(14) . .
O22 Si1 O2 67.8(14) 2_655 .
O22 Si1 O2 67.8(14) . 2_655
O22 Si1 O2 112.5(14) 2_655 2_655
O2 Si1 O2 174.0(13) . 2_655
O22 Si1 O21 65.6(14) . .
O22 Si1 O21 110.1(15) 2_655 .
O2 Si1 O21 73.6(13) . .
O2 Si1 O21 111.3(14) 2_655 .
O22 Si1 O21 110.1(15) . 2_655
O22 Si1 O21 65.6(14) 2_655 2_655
O2 Si1 O21 111.3(14) . 2_655
O2 Si1 O21 73.6(13) 2_655 2_655
O21 Si1 O21 79(2) . 2_655
O22 Si1 O1 109.0(15) . 2_655
O22 Si1 O1 75.2(14) 2_655 2_655
O2 Si1 O1 112.1(14) . 2_655
O2 Si1 O1 62.8(13) 2_655 2_655
O21 Si1 O1 173.7(14) . 2_655
O21 Si1 O1 101.2(16) 2_655 2_655
O22 Si1 O1 75.2(14) . .
O22 Si1 O1 109.0(15) 2_655 .
O2 Si1 O1 62.8(13) . .
O2 Si1 O1 112.1(14) 2_655 .
O21 Si1 O1 101.2(16) . .
O21 Si1 O1 173.7(14) 2_655 .
O1 Si1 O1 80(2) 2_655 .
O26 Zn1 O26 123.3(12) 2_655 .
O26 Zn1 O24 118.5(7) 2_655 3_455
O26 Zn1 O24 94.0(7) . 3_455
O26 Zn1 O24 94.0(7) 2_655 4_655
O26 Zn1 O24 118.5(7) . 4_655
O24 Zn1 O24 109.8(8) 3_455 4_655
Si1 O1 O2 58.3(8) . .
Si1 O1 W1 132.4(17) . .
O2 O1 W1 74.1(12) . .
Si1 O1 W5 120.5(14) . 2_655
O2 O1 W5 139.3(18) . 2_655
W1 O1 W5 94.3(6) . 2_655
Si1 O2 O1 58.9(8) . .
Si1 O2 O22 55.8(8) . 2_655
O1 O2 O22 97.9(13) . 2_655
Si1 O2 O21 53.3(8) . .
O1 O2 O21 87.2(14) . .
O22 O2 O21 90.0(13) 2_655 .
Si1 O2 W4 125.6(13) . .
O1 O2 W4 136.6(14) . .
O22 O2 W4 69.9(10) 2_655 .
O21 O2 W4 132.4(13) . .
Si1 O2 W1 126.0(10) . .
O1 O2 W1 67.1(10) . .
O22 O2 W1 138.1(13) 2_655 .
O21 O2 W1 126.0(15) . .
W4 O2 W1 93.9(4) . .
W3 O3 W6 136.3(11) 2_655 .
W5 O4 W4 136.9(9) . .
W3 O8 W4 136.6(9) . .
W2 O9 W1 141.1(11) . .
W2 O10 W4 136.4(10) . .
W5 O11 W3 135.8(10) . .
W7 O12 W5 138.9(11) . 2_655
W1 O13 W7 138.7(12) . .
W6 O14 W2 136.7(11) . .
W4 O16 W1 141.1(10) . .
W1 O17 W5 139.7(16) . 2_655
W3 O18 W2 135.7(13) . 2_655
Si1 O21 O22 56.7(8) . .
Si1 O21 O2 53.1(7) . .
O22 O21 O2 93.1(12) . .
Si1 O21 W3 128.9(14) . 2_655
O22 O21 W3 72.2(11) . 2_655
O2 O21 W3 136.9(17) . 2_655
Si1 O21 W2 124.2(15) . .
O22 O21 W2 138.6(19) . .
O2 O21 W2 71.2(10) . .
W3 O21 W2 93.2(6) 2_655 .
Si1 O21 W6 118.5(15) . .
O22 O21 W6 127.8(19) . .
O2 O21 W6 126.9(15) . .
W3 O21 W6 91.7(7) 2_655 .
W2 O21 W6 90.1(6) . .
Si1 O22 O21 57.7(8) . .
Si1 O22 O2 56.5(8) . 2_655
O21 O22 O2 98.0(13) . 2_655
Si1 O22 W4 126.0(15) . 2_655
O21 O22 W4 137.0(17) . 2_655
O2 O22 W4 69.5(11) 2_655 2_655
Si1 O22 W3 126.1(14) . 2_655
O21 O22 W3 68.4(10) . 2_655
O2 O22 W3 138.1(14) 2_655 2_655
W4 O22 W3 93.2(5) 2_655 2_655
Si1 O22 W5 120.5(13) . 2_655
O21 O22 W5 126.5(18) . 2_655
O2 O22 W5 126.1(14) 2_655 2_655
W4 O22 W5 90.4(6) 2_655 2_655
W3 O22 W5 90.4(6) 2_655 2_655
C1 O24 Zn1 118.4(11) . 3_545
C21 O26 Zn1 116.9(13) . .
C8 N1 C9 106.1(17) . .
C8 N1 C5 127.6(14) . .
C9 N1 C5 126.2(15) . .
C8 N2 C10 107.3(14) . .
C8 N2 C11 127.2(16) . .
C10 N2 C11 125.4(14) . .
C12 N3 C13 107.8(17) . .
C12 N3 C11 128.0(19) . .
C13 N3 C11 124.1(16) . .
C12 N4 C15 132.6(18) . .
C12 N4 C14 102.1(17) . .
C15 N4 C14 124.4(19) . .
O25 C1 O24 131.5(18) . .
O25 C1 C2 116.1(17) . .
O24 C1 C2 112.3(15) . .
C3 C2 C7 120.0 . .
C3 C2 C1 118.3(10) . .
C7 C2 C1 121.3(10) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 N1 120.3(8) . .
C6 C5 N1 119.6(8) . .
C7 C6 C5 120.0 . .
C6 C7 C2 120.0 . .
N1 C8 N2 111.5(17) . .
C10 C9 N1 112(2) . .
C9 C10 N2 102.6(16) . .
N2 C11 N3 113.2(15) . .
N4 C12 N3 115(2) . .
N3 C13 C14 108.6(19) . .
C13 C14 N4 106(2) . .
C16 C15 C20 120.0 . .
C16 C15 N4 127.0(13) . .
C20 C15 N4 113.0(13) . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 C21 115.0(14) . .
C17 C18 C21 125.0(14) . .
C18 C19 C20 120.0 . .
C19 C20 C15 120.0 . .
O27 C21 O26 128(2) . .
O27 C21 C18 119(2) . .
O26 C21 C18 113.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O6 1.73(3) .
W1 O13 1.87(2) .
W1 O17 1.868(17) .
W1 O9 1.88(2) .
W1 O16 1.922(19) .
W1 O1 2.32(2) .
W1 O2 2.420(17) .
W2 O20 1.652(16) .
W2 O10 1.845(19) .
W2 O9 1.86(2) .
W2 O14 1.93(2) .
W2 O18 1.93(2) 2_655
W2 O21 2.46(3) .
W3 O15 1.613(17) .
W3 O3 1.825(18) 2_655
W3 O8 1.860(19) .
W3 O18 1.86(2) .
W3 O11 1.899(17) .
W3 O21 2.38(2) 2_655
W3 O22 2.44(2) 2_655
W4 O19 1.657(19) .
W4 O16 1.82(2) .
W4 O4 1.89(2) .
W4 O8 1.936(17) .
W4 O10 1.96(2) .
W4 O2 2.41(2) .
W4 O22 2.41(2) 2_655
W5 O7 1.704(16) .
W5 O4 1.86(2) .
W5 O17 1.88(2) 2_655
W5 O11 1.887(19) .
W5 O12 1.92(2) 2_655
W5 O1 2.48(2) 2_655
W5 O22 2.50(2) 2_655
W6 O5 1.74(2) .
W6 O14 1.86(2) 2_655
W6 O14 1.86(2) .
W6 O3 1.974(17) .
W6 O3 1.974(17) 2_655
W6 O21 2.53(3) 2_655
W6 O21 2.53(3) .
W7 O23 1.62(3) .
W7 O12 1.85(2) 2_655
W7 O12 1.85(2) .
W7 O13 1.90(2) .
W7 O13 1.90(2) 2_655
Si1 O22 1.495(10) .
Si1 O22 1.495(10) 2_655
Si1 O2 1.507(10) .
Si1 O2 1.507(10) 2_655
Si1 O21 1.511(10) .
Si1 O21 1.511(10) 2_655
Si1 O1 1.517(10) 2_655
Si1 O1 1.517(10) .
Zn1 O26 1.911(18) 2_655
Zn1 O26 1.911(18) .
Zn1 O24 1.969(12) 3_455
Zn1 O24 1.969(12) 4_655
O1 O2 1.58(3) .
O1 W5 2.48(2) 2_655
O2 O22 1.67(3) 2_655
O2 O21 1.81(3) .
O3 W3 1.825(18) 2_655
O12 W5 1.92(2) 2_655
O17 W5 1.88(2) 2_655
O18 W2 1.93(2) 2_655
O21 O22 1.63(3) .
O21 W3 2.38(2) 2_655
O22 O2 1.67(3) 2_655
O22 W4 2.41(2) 2_655
O22 W3 2.44(2) 2_655
O22 W5 2.50(2) 2_655
O24 C1 1.26(2) .
O24 Zn1 1.969(12) 3_545
O25 C1 1.178(19) .
O26 C21 1.303(10) .
O27 C21 1.250(10) .
N1 C8 1.26(2) .
N1 C9 1.32(3) .
N1 C5 1.452(15) .
N2 C8 1.30(2) .
N2 C10 1.39(2) .
N2 C11 1.43(2) .
N3 C12 1.29(2) .
N3 C13 1.30(2) .
N3 C11 1.50(2) .
N4 C12 1.26(2) .
N4 C15 1.396(17) .
N4 C14 1.46(3) .
C1 C2 1.567(19) .
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 1.30(3) .
C13 C14 1.32(3) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 C21 1.512(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 -0.005 -0.001 -0.016 6900 1251 ' '
