#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034422.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_7034422
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 P W12 Zn'
_chemical_formula_weight         3719.30
_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                 100.033(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.205(2)
_cell_length_b                   30.853(2)
_cell_length_c                   19.6747(16)
_cell_measurement_reflns_used    24730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      3.0
_cell_volume                     12675.1(18)
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24730
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.00
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.099
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6628
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
About one [(CH₃)₂NH₂]⁺, eight DMF and fourteen water lattice 
guests were removed from the formula unit by the SQUEEZE process.
;
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11217
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0848
_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)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                4402
_reflns_number_total             11217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00577a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7034421--7034425.cif.'
_cod_original_cell_volume        12675.0(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7034422
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 0.37880(5) 0.12963(3) 0.31619(6) 0.1004(4) Uani 1 1 d .
W2 W 0.37809(6) 0.24507(4) 0.31518(6) 0.1045(4) Uani 1 1 d .
W3 W 0.61972(6) 0.24537(3) 0.36507(6) 0.1030(4) Uani 1 1 d .
W4 W 0.49760(6) 0.18750(4) 0.42998(5) 0.1021(4) Uani 1 1 d .
W5 W 0.61915(6) 0.12980(4) 0.36385(7) 0.1125(4) Uani 1 1 d .
W6 W 0.5000 0.30301(4) 0.2500 0.1018(5) Uani 1 2 d S
W7 W 0.5000 0.07156(4) 0.2500 0.1053(5) Uani 1 2 d S
P1 P 0.5000 0.18707(19) 0.2500 0.0497(13) Uani 1 2 d SD
Zn1 Zn 0.5000 -0.17898(9) 0.2500 0.0690(8) Uani 1 2 d S
O1 O 0.4559(10) 0.1491(6) 0.2464(14) 0.086(8) Uani 0.50 1 d PD
O2 O 0.4564(8) 0.1845(6) 0.3023(8) 0.063(6) Uani 0.50 1 d PD
O3 O 0.4358(8) 0.2899(5) 0.1713(8) 0.108(5) Uani 1 1 d .
O4 O 0.5578(10) 0.1463(6) 0.4197(14) 0.165(9) Uani 1 1 d .
O5 O 0.5000 0.3588(8) 0.2500 0.148(10) Uani 1 2 d S
O6 O 0.3207(10) 0.0994(7) 0.3484(11) 0.155(8) Uani 1 1 d .
O7 O 0.6754(9) 0.1003(6) 0.4195(9) 0.128(6) Uani 1 1 d .
O8 O 0.5620(12) 0.2328(6) 0.4218(12) 0.158(8) Uani 1 1 d .
O9 O 0.3474(9) 0.1883(7) 0.3138(8) 0.135(7) Uani 1 1 d .
O10 O 0.4333(10) 0.2289(6) 0.3970(10) 0.138(6) Uani 1 1 d U
O11 O 0.6505(10) 0.1863(7) 0.3753(11) 0.153(7) Uani 1 1 d U
O12 O 0.4389(10) 0.0855(6) 0.1711(11) 0.142(7) Uani 1 1 d U
O13 O 0.4426(11) 0.0857(5) 0.3001(11) 0.160(10) Uani 1 1 d .
O14 O 0.4342(9) 0.2912(7) 0.3073(10) 0.144(7) Uani 1 1 d .
O15 O 0.6780(9) 0.2724(5) 0.4217(10) 0.127(6) Uani 1 1 d .
O16 O 0.4349(8) 0.1452(5) 0.3995(8) 0.112(5) Uani 1 1 d .
O17 O 0.3473(8) 0.1268(5) 0.2224(9) 0.110(5) Uani 1 1 d .
O18 O 0.6507(9) 0.2459(7) 0.2836(11) 0.141(7) Uani 1 1 d .
O19 O 0.4989(8) 0.1874(5) 0.5123(10) 0.120(5) Uani 1 1 d .
O20 O 0.3231(10) 0.2709(6) 0.3424(10) 0.139(7) Uani 1 1 d .
O21 O 0.4594(10) 0.2273(5) 0.2437(12) 0.075(7) Uani 0.50 1 d PDU
O22 O 0.4577(11) 0.1875(9) 0.1806(8) 0.089(8) Uani 0.50 1 d PDU
O23 O 0.5000 0.0187(8) 0.2500 0.125(8) Uani 1 2 d SU
O24 O 0.9629(7) -0.6432(4) 0.3164(6) 0.075(3) Uani 1 1 d .
O25 O 0.9061(7) -0.6008(4) 0.2361(7) 0.087(4) Uani 1 1 d .
O26 O 0.5011(10) -0.2497(9) 0.3404(14) 0.204(11) Uani 1 1 d DU
O27 O 0.5735(9) -0.2081(6) 0.3099(9) 0.128(6) Uani 1 1 d DU
N1 N 0.9086(7) -0.4868(4) 0.5081(7) 0.062(4) Uani 1 1 d .
N2 N 0.9101(7) -0.4253(4) 0.5617(8) 0.061(4) Uani 1 1 d .
N3 N 0.8444(7) -0.3606(5) 0.5656(8) 0.066(4) Uani 1 1 d .
N4 N 0.7567(7) -0.3287(5) 0.5172(7) 0.070(4) Uani 1 1 d .
C1 C 0.9311(10) -0.6100(6) 0.2968(9) 0.068(5) Uani 1 1 d .
C2 C 0.9188(9) -0.5774(5) 0.3528(9) 0.063(5) Uani 1 1 d .
C3 C 0.9034(13) -0.5358(7) 0.3368(10) 0.102(8) Uani 1 1 d .
H3A H 0.8966 -0.5267 0.2910 0.123 Uiso 1 1 calc R
C4 C 0.8980(13) -0.5071(6) 0.3885(11) 0.097(7) Uani 1 1 d .
H4A H 0.8852 -0.4790 0.3757 0.116 Uiso 1 1 calc R
C5 C 0.9093(10) -0.5160(6) 0.4536(8) 0.068(5) Uani 1 1 d .
C6 C 0.9283(8) -0.5590(8) 0.4715(10) 0.081(6) Uani 1 1 d .
H6A H 0.9385 -0.5675 0.5175 0.097 Uiso 1 1 calc R
C7 C 0.9312(9) -0.5888(6) 0.4177(10) 0.067(5) Uani 1 1 d .
H7A H 0.9423 -0.6174 0.4288 0.081 Uiso 1 1 calc R
C8 C 0.9104(8) -0.4437(6) 0.5016(9) 0.068(5) Uani 1 1 d .
H8A H 0.9117 -0.4290 0.4606 0.081 Uiso 1 1 calc R
C9 C 0.9119(12) -0.4933(7) 0.5764(13) 0.102(8) Uani 1 1 d .
H9A H 0.9150 -0.5204 0.5974 0.122 Uiso 1 1 calc R
C10 C 0.9100(11) -0.4554(6) 0.6106(10) 0.084(6) Uani 1 1 d .
H10A H 0.9090 -0.4512 0.6572 0.101 Uiso 1 1 calc R
C11 C 0.9118(10) -0.3801(7) 0.5736(11) 0.083(6) Uani 1 1 d .
H11A H 0.9350 -0.3662 0.5414 0.100 Uiso 1 1 calc R
H11B H 0.9346 -0.3744 0.6199 0.100 Uiso 1 1 calc R
C12 C 0.8153(10) -0.3400(5) 0.5072(9) 0.067(5) Uani 1 1 d .
H12A H 0.8329 -0.3347 0.4679 0.080 Uiso 1 1 calc R
C13 C 0.8026(11) -0.3611(7) 0.6099(10) 0.082(6) Uani 1 1 d .
H13A H 0.8104 -0.3721 0.6546 0.098 Uiso 1 1 calc R
C14 C 0.7499(12) -0.3436(7) 0.5799(12) 0.096(7) Uani 1 1 d .
H14A H 0.7127 -0.3416 0.5987 0.116 Uiso 1 1 calc R
C15 C 0.7139(7) -0.3058(5) 0.4701(8) 0.072(5) Uani 1 1 d GU
C16 C 0.6548(9) -0.2952(6) 0.4871(8) 0.133(9) Uani 1 1 d GU
H16A H 0.6447 -0.3043 0.5289 0.159 Uiso 1 1 calc R
C17 C 0.6110(7) -0.2710(6) 0.4416(11) 0.159(12) Uani 1 1 d GU
H17A H 0.5715 -0.2639 0.4530 0.191 Uiso 1 1 calc R
C18 C 0.6262(9) -0.2574(5) 0.3790(9) 0.102(7) Uani 1 1 d GDU
C19 C 0.6853(10) -0.2680(6) 0.3620(7) 0.141(10) Uani 1 1 d GU
H19A H 0.6954 -0.2590 0.3202 0.170 Uiso 1 1 calc R
C20 C 0.7291(7) -0.2922(6) 0.4075(9) 0.179(14) Uani 1 1 d GU
H20A H 0.7686 -0.2993 0.3961 0.215 Uiso 1 1 calc R
C21 C 0.5627(9) -0.2410(10) 0.3419(19) 0.195(17) 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'
P P 0.1023 0.0942 '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 O17 100.4(9) . .
O6 W1 O16 101.3(9) . .
O17 W1 O16 158.3(8) . .
O6 W1 O9 104.3(10) . .
O17 W1 O9 87.6(6) . .
O16 W1 O9 86.9(7) . .
O6 W1 O13 103.8(10) . .
O17 W1 O13 86.9(7) . .
O16 W1 O13 88.2(7) . .
O9 W1 O13 151.9(10) . .
O6 W1 O1 159.8(10) . .
O17 W1 O1 66.6(7) . .
O16 W1 O1 92.5(7) . .
O9 W1 O1 91.0(8) . .
O13 W1 O1 61.6(9) . .
O6 W1 O2 162.4(9) . .
O17 W1 O2 93.2(7) . .
O16 W1 O2 65.5(7) . .
O9 W1 O2 65.0(8) . .
O13 W1 O2 87.9(8) . .
O1 W1 O2 37.7(6) . .
O20 W2 O9 101.7(9) . .
O20 W2 O14 99.2(9) . .
O9 W2 O14 159.0(9) . .
O20 W2 O10 103.2(9) . .
O9 W2 O10 85.8(7) . .
O14 W2 O10 87.9(8) . .
O20 W2 O18 102.2(9) . 2_655
O9 W2 O18 87.1(7) . 2_655
O14 W2 O18 90.1(8) . 2_655
O10 W2 O18 154.5(9) . 2_655
O20 W2 O21 159.1(7) . .
O9 W2 O21 93.4(7) . .
O14 W2 O21 66.8(8) . .
O10 W2 O21 92.1(8) . .
O18 W2 O21 63.9(8) 2_655 .
O15 W3 O8 100.8(10) . .
O15 W3 O18 103.6(9) . .
O8 W3 O18 155.6(10) . .
O15 W3 O3 103.0(7) . 2_655
O8 W3 O3 86.9(8) . 2_655
O18 W3 O3 87.6(8) . 2_655
O15 W3 O11 101.3(8) . .
O8 W3 O11 89.2(9) . .
O18 W3 O11 86.2(9) . .
O3 W3 O11 155.7(8) 2_655 .
O15 W3 O22 158.9(7) . 2_655
O8 W3 O22 66.4(9) . 2_655
O18 W3 O22 90.3(8) . 2_655
O3 W3 O22 93.3(7) 2_655 2_655
O11 W3 O22 63.3(9) . 2_655
O19 W4 O4 102.6(10) . .
O19 W4 O16 101.9(7) . .
O4 W4 O16 87.2(8) . .
O19 W4 O10 103.3(9) . .
O4 W4 O10 154.1(10) . .
O16 W4 O10 86.1(7) . .
O19 W4 O8 101.0(9) . .
O4 W4 O8 88.7(9) . .
O16 W4 O8 157.0(8) . .
O10 W4 O8 87.8(9) . .
O19 W4 O2 160.9(7) . .
O4 W4 O2 89.5(9) . .
O16 W4 O2 63.5(6) . .
O10 W4 O2 65.1(7) . .
O8 W4 O2 93.9(7) . .
O19 W4 O22 157.3(7) . 2_655
O4 W4 O22 62.1(9) . 2_655
O16 W4 O22 94.3(7) . 2_655
O10 W4 O22 93.5(8) . 2_655
O8 W4 O22 64.0(9) . 2_655
O2 W4 O22 41.8(5) . 2_655
O7 W5 O11 102.9(9) . .
O7 W5 O12 100.6(9) . 2_655
O11 W5 O12 156.5(9) . 2_655
O7 W5 O4 103.8(9) . .
O11 W5 O4 86.9(9) . .
O12 W5 O4 86.3(10) 2_655 .
O7 W5 O17 102.1(8) . 2_655
O11 W5 O17 88.5(8) . 2_655
O12 W5 O17 87.8(8) 2_655 2_655
O4 W5 O17 154.0(8) . 2_655
O7 W5 O22 160.6(8) . 2_655
O11 W5 O22 64.5(9) . 2_655
O12 W5 O22 92.5(8) 2_655 2_655
O4 W5 O22 62.5(8) . 2_655
O17 W5 O22 92.5(7) 2_655 2_655
O7 W5 O1 158.2(7) . 2_655
O11 W5 O1 92.4(8) . 2_655
O12 W5 O1 65.5(8) 2_655 2_655
O4 W5 O1 92.3(9) . 2_655
O17 W5 O1 62.3(7) 2_655 2_655
O22 W5 O1 41.2(5) 2_655 2_655
O5 W6 O3 102.2(5) . .
O5 W6 O3 102.2(5) . 2_655
O3 W6 O3 155.7(10) . 2_655
O5 W6 O14 100.6(6) . 2_655
O3 W6 O14 88.4(7) . 2_655
O3 W6 O14 87.1(7) 2_655 2_655
O5 W6 O14 100.6(6) . .
O3 W6 O14 87.1(7) . .
O3 W6 O14 88.4(7) 2_655 .
O14 W6 O14 158.7(13) 2_655 .
O5 W6 O21 160.0(4) . .
O3 W6 O21 64.6(7) . .
O3 W6 O21 91.9(7) 2_655 .
O14 W6 O21 94.1(8) 2_655 .
O14 W6 O21 65.3(8) . .
O5 W6 O21 160.0(4) . 2_655
O3 W6 O21 91.9(7) . 2_655
O3 W6 O21 64.6(7) 2_655 2_655
O14 W6 O21 65.3(8) 2_655 2_655
O14 W6 O21 94.1(8) . 2_655
O21 W6 O21 39.9(8) . 2_655
O23 W7 O13 104.5(6) . .
O23 W7 O13 104.5(6) . 2_655
O13 W7 O13 151.1(12) . 2_655
O23 W7 O12 103.1(6) . .
O13 W7 O12 87.8(8) . .
O13 W7 O12 85.7(9) 2_655 .
O23 W7 O12 103.1(6) . 2_655
O13 W7 O12 85.7(9) . 2_655
O13 W7 O12 87.8(8) 2_655 2_655
O12 W7 O12 153.7(12) . 2_655
O1 P1 O1 77(2) . 2_655
O1 P1 O22 72.1(14) . .
O1 P1 O22 108.7(14) 2_655 .
O1 P1 O22 108.7(14) . 2_655
O1 P1 O22 72.1(14) 2_655 2_655
O22 P1 O22 179(2) . 2_655
O1 P1 O2 112.5(14) . 2_655
O1 P1 O2 62.3(13) 2_655 2_655
O22 P1 O2 73.6(13) . 2_655
O22 P1 O2 106.5(13) 2_655 2_655
O1 P1 O2 62.3(13) . .
O1 P1 O2 112.5(14) 2_655 .
O22 P1 O2 106.5(13) . .
O22 P1 O2 73.6(13) 2_655 .
O2 P1 O2 174.0(14) 2_655 .
O1 P1 O21 107.4(13) . .
O1 P1 O21 175.4(15) 2_655 .
O22 P1 O21 71.0(14) . .
O22 P1 O21 108.2(14) 2_655 .
O2 P1 O21 113.5(12) 2_655 .
O2 P1 O21 71.8(12) . .
O1 P1 O21 175.4(15) . 2_655
O1 P1 O21 107.4(13) 2_655 2_655
O22 P1 O21 108.2(14) . 2_655
O22 P1 O21 71.0(14) 2_655 2_655
O2 P1 O21 71.8(12) 2_655 2_655
O2 P1 O21 113.5(12) . 2_655
O21 P1 O21 68.7(19) . 2_655
O24 Zn1 O24 112.1(8) 4_655 3_455
O24 Zn1 O27 102.8(7) 4_655 2_655
O24 Zn1 O27 106.4(7) 3_455 2_655
O24 Zn1 O27 106.4(7) 4_655 .
O24 Zn1 O27 102.8(7) 3_455 .
O27 Zn1 O27 126.5(10) 2_655 .
P1 O1 O2 59.1(8) . .
P1 O1 O22 54.1(8) . .
O2 O1 O22 92.9(13) . .
P1 O1 W1 131.0(16) . .
O2 O1 W1 72.0(12) . .
O22 O1 W1 134.2(16) . .
P1 O1 W5 121.4(12) . 2_655
O2 O1 W5 134.5(15) . 2_655
O22 O1 W5 67.6(9) . 2_655
W1 O1 W5 92.4(5) . 2_655
P1 O2 O1 58.6(8) . .
P1 O2 O21 54.2(7) . .
O1 O2 O21 93.4(12) . .
P1 O2 O22 53.1(8) . 2_655
O1 O2 O22 92.8(13) . 2_655
O21 O2 O22 86.2(12) . 2_655
P1 O2 W1 129.0(9) . .
O1 O2 W1 70.4(9) . .
O21 O2 W1 134.7(13) . .
O22 O2 W1 134.8(13) 2_655 .
P1 O2 W4 122.4(11) . .
O1 O2 W4 133.9(13) . .
O21 O2 W4 125.6(11) . .
O22 O2 W4 69.3(9) 2_655 .
W1 O2 W4 92.2(4) . .
W3 O3 W6 140.8(9) 2_655 .
W4 O4 W5 143.3(12) . .
W3 O8 W4 137.8(12) . .
W2 O9 W1 139.8(11) . .
W2 O10 W4 140.6(11) . .
W5 O11 W3 139.5(12) . .
W5 O12 W7 140.7(11) 2_655 .
W7 O13 W1 145.4(12) . .
W2 O14 W6 135.0(11) . .
W4 O16 W1 138.3(9) . .
W1 O17 W5 137.8(10) . 2_655
W3 O18 W2 141.2(11) . 2_655
P1 O21 O21 55.6(9) . 2_655
P1 O21 O22 54.3(8) . .
O21 O21 O22 89.9(16) 2_655 .
P1 O21 O2 54.0(7) . .
O21 O21 O2 93.2(14) 2_655 .
O22 O21 O2 86.5(12) . .
P1 O21 W2 125.7(13) . .
O21 O21 W2 135.1(19) 2_655 .
O22 O21 W2 129.3(15) . .
O2 O21 W2 71.7(10) . .
P1 O21 W6 125.7(13) . .
O21 O21 W6 70.0(4) 2_655 .
O22 O21 W6 131.5(16) . .
O2 O21 W6 136.3(13) . .
W2 O21 W6 91.9(5) . .
P1 O22 O21 54.7(8) . .
P1 O22 O1 53.8(8) . .
O21 O22 O1 87.2(14) . .
P1 O22 O2 53.3(7) . 2_655
O21 O22 O2 90.5(12) . 2_655
O1 O22 O2 88.9(12) . 2_655
P1 O22 W5 124.8(14) . 2_655
O21 O22 W5 133.7(17) . 2_655
O1 O22 W5 71.2(11) . 2_655
O2 O22 W5 128.0(15) 2_655 2_655
P1 O22 W3 126.0(14) . 2_655
O21 O22 W3 71.4(10) . 2_655
O1 O22 W3 130.7(17) . 2_655
O2 O22 W3 133.5(15) 2_655 2_655
W5 O22 W3 92.0(6) 2_655 2_655
P1 O22 W4 122.1(14) . 2_655
O21 O22 W4 130.6(16) . 2_655
O1 O22 W4 134.1(17) . 2_655
O2 O22 W4 68.9(10) 2_655 2_655
W5 O22 W4 91.1(6) 2_655 2_655
W3 O22 W4 90.6(6) 2_655 2_655
C1 O24 Zn1 120.7(12) . 3_545
C21 O27 Zn1 118.4(14) . .
C8 N1 C9 104.3(15) . .
C8 N1 C5 124.1(15) . .
C9 N1 C5 131.3(16) . .
C8 N2 C10 110.4(15) . .
C8 N2 C11 125.0(16) . .
C10 N2 C11 124.6(17) . .
C13 N3 C12 107.4(17) . .
C13 N3 C11 129.4(16) . .
C12 N3 C11 123.2(17) . .
C12 N4 C14 107.2(16) . .
C12 N4 C15 123.8(16) . .
C14 N4 C15 128.9(17) . .
O24 C1 O25 126.6(18) . .
O24 C1 C2 117.6(15) . .
O25 C1 C2 115.9(18) . .
C7 C2 C3 119.1(17) . .
C7 C2 C1 119.3(16) . .
C3 C2 C1 121.1(17) . .
C2 C3 C4 119.3(18) . .
C5 C4 C3 125.2(19) . .
C4 C5 N1 126.7(17) . .
C4 C5 C6 116.2(19) . .
N1 C5 C6 116.9(15) . .
C7 C6 C5 118.2(16) . .
C2 C7 C6 121.9(17) . .
N2 C8 N1 109.8(16) . .
N1 C9 C10 111.3(18) . .
N2 C10 C9 103.9(18) . .
N2 C11 N3 112.0(15) . .
N4 C12 N3 107.0(18) . .
C14 C13 N3 108.3(18) . .
C13 C14 N4 110(2) . .
N4 C15 C16 118.4(14) . .
N4 C15 C20 121.6(14) . .
C16 C15 C20 120.0 . .
C17 C16 C15 120.0 . .
C16 C17 C18 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 C21 101.8(19) . .
C19 C18 C21 137(2) . .
C20 C19 C18 120.0 . .
C19 C20 C15 120.0 . .
O27 C21 O26 115(2) . .
O27 C21 C18 107.1(16) . .
O26 C21 C18 137(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O6 1.75(2) .
W1 O17 1.851(17) .
W1 O16 1.911(16) .
W1 O9 1.926(19) .
W1 O13 1.98(2) .
W1 O1 2.39(2) .
W1 O2 2.410(15) .
W2 O20 1.58(2) .
W2 O9 1.87(2) .
W2 O14 1.88(2) .
W2 O10 1.88(2) .
W2 O18 1.93(2) 2_655
W2 O21 2.47(2) .
W3 O15 1.729(18) .
W3 O8 1.84(2) .
W3 O18 1.84(2) .
W3 O3 1.870(16) 2_655
W3 O11 1.93(2) .
W3 O22 2.49(2) 2_655
W4 O19 1.615(19) .
W4 O4 1.84(2) .
W4 O16 1.885(18) .
W4 O10 1.90(2) .
W4 O8 1.98(2) .
W4 O2 2.513(17) .
W4 O22 2.52(2) 2_655
W5 O7 1.731(17) .
W5 O11 1.87(2) .
W5 O12 1.887(19) 2_655
W5 O4 1.91(2) .
W5 O17 1.954(18) 2_655
W5 O22 2.47(2) 2_655
W5 O1 2.53(2) 2_655
W6 O5 1.72(3) .
W6 O3 1.918(16) .
W6 O3 1.918(16) 2_655
W6 O14 1.97(2) 2_655
W6 O14 1.97(2) .
W6 O21 2.49(2) .
W6 O21 2.49(2) 2_655
W7 O23 1.63(3) .
W7 O13 1.75(3) .
W7 O13 1.75(3) 2_655
W7 O12 1.890(19) .
W7 O12 1.89(2) 2_655
P1 O1 1.492(10) .
P1 O1 1.492(10) 2_655
P1 O22 1.496(10) .
P1 O22 1.496(10) 2_655
P1 O2 1.500(10) 2_655
P1 O2 1.500(10) .
P1 O21 1.504(10) .
P1 O21 1.504(10) 2_655
Zn1 O24 1.975(13) 4_655
Zn1 O24 1.975(13) 3_455
Zn1 O27 1.996(17) 2_655
Zn1 O27 1.996(17) .
O1 O2 1.55(3) .
O1 O22 1.76(3) .
O1 W5 2.53(2) 2_655
O2 O21 1.76(3) .
O2 O22 1.79(3) 2_655
O3 W3 1.870(16) 2_655
O12 W5 1.887(19) 2_655
O17 W5 1.954(18) 2_655
O18 W2 1.93(2) 2_655
O21 O21 1.70(4) 2_655
O21 O22 1.74(3) .
O22 O2 1.79(3) 2_655
O22 W5 2.47(2) 2_655
O22 W3 2.49(2) 2_655
O22 W4 2.52(2) 2_655
O24 C1 1.25(2) .
O24 Zn1 1.975(13) 3_545
O25 C1 1.25(2) .
O26 C21 1.329(10) .
O27 C21 1.236(10) .
N1 C8 1.34(2) .
N1 C9 1.35(3) .
N1 C5 1.40(2) .
N2 C8 1.31(2) .
N2 C10 1.34(2) .
N2 C11 1.41(2) .
N3 C13 1.35(2) .
N3 C12 1.36(2) .
N3 C11 1.53(2) .
N4 C12 1.34(2) .
N4 C14 1.35(3) .
N4 C15 1.375(18) .
C1 C2 1.55(3) .
C2 C7 1.31(2) .
C2 C3 1.35(2) .
C3 C4 1.37(3) .
C4 C5 1.29(2) .
C5 C6 1.41(3) .
C6 C7 1.41(3) .
C9 C10 1.35(3) .
C13 C14 1.29(3) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 C21 1.505(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 6769 1284 ' '
