#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034425.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_7034425
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 Co N8 O48 W12 Zn'
_chemical_formula_weight         3747.26
_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                 99.919(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.018(4)
_cell_length_b                   30.814(5)
_cell_length_c                   19.639(3)
_cell_measurement_reflns_used    18761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.94
_cell_volume                     12529(4)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18761
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.94
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.343
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6676
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
About four [(CH₃)₂NH₂]⁺, four DMF and seven water lattice 
guests were removed from the formula unit by the SQUEEZE process.
;
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9456
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0881
_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)+(0.0335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                2949
_reflns_number_total             9456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00577a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7034421--7034425.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7034425
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 0.37882(8) 0.13294(5) 0.31284(7) 0.1267(6) Uani 1 1 d .
W2 W 0.37831(8) 0.24563(7) 0.31247(8) 0.1643(8) Uani 1 1 d .
W3 W 0.61751(8) 0.24667(6) 0.36447(7) 0.1323(6) Uani 1 1 d .
W4 W 0.49507(8) 0.19029(6) 0.42616(6) 0.1337(6) Uani 1 1 d .
W5 W 0.61663(9) 0.13324(6) 0.36321(9) 0.1602(7) Uani 1 1 d .
W6 W 0.5000 0.30241(7) 0.2500 0.1322(7) Uani 1 2 d S
W7 W 0.5000 0.07633(9) 0.2500 0.2027(13) Uani 1 2 d S
Co1 Co 0.5000 0.18961(17) 0.2500 0.0899(13) Uani 1 2 d SD
Zn1 Zn 1.0000 -0.32017(15) 0.7500 0.0968(13) Uani 1 2 d S
O1 O 0.5478(16) 0.1992(11) 0.3414(8) 0.152(10) Uani 0.50 1 d PD
O2 O 0.4441(14) 0.1402(8) 0.2448(19) 0.22(2) Uani 0.50 1 d PDU
O3 O 0.4361(12) 0.2898(8) 0.1671(11) 0.161(9) Uani 1 1 d .
O4 O 0.3459(12) 0.1875(10) 0.3045(12) 0.187(9) Uani 1 1 d U
O5 O 0.5000 0.3507(14) 0.2500 0.186(13) Uani 1 2 d SU
O6 O 0.3236(12) 0.1071(10) 0.3429(15) 0.210(12) Uani 1 1 d .
O7 O 0.6702(13) 0.1080(9) 0.4141(12) 0.177(6) Uani 1 1 d .
O8 O 0.5596(14) 0.2309(10) 0.4259(14) 0.193(10) Uani 1 1 d U
O9 O 0.3571(14) 0.2470(10) 0.2192(14) 0.206(11) Uani 1 1 d U
O10 O 0.4392(15) 0.2302(11) 0.3975(15) 0.208(11) Uani 1 1 d U
O11 O 0.6521(13) 0.1874(11) 0.3792(13) 0.202(10) Uani 1 1 d U
O12 O 0.5600(17) 0.1494(11) 0.4187(16) 0.249(14) Uani 1 1 d DU
O13 O 0.4407(17) 0.0863(12) 0.1756(17) 0.247(13) Uani 1 1 d U
O14 O 0.4322(12) 0.2927(8) 0.2991(11) 0.172(8) Uani 1 1 d U
O15 O 0.6728(10) 0.2711(8) 0.4138(12) 0.160(8) Uani 1 1 d .
O16 O 0.4941(11) 0.1889(8) 0.5082(10) 0.166(8) Uani 1 1 d .
O17 O 0.4369(12) 0.1502(10) 0.3927(12) 0.179(10) Uani 1 1 d .
O18 O 0.3425(12) 0.1281(9) 0.2215(11) 0.192(11) Uani 1 1 d D
O19 O 0.4255(12) 0.0888(8) 0.3120(11) 0.177(6) Uani 1 1 d DU
O20 O 0.3234(11) 0.2721(8) 0.3414(9) 0.159(8) Uani 1 1 d .
O21 O 0.4447(17) 0.1903(16) 0.3183(17) 0.152(10) Uani 0.50 1 d PDU
O22 O 0.5465(15) 0.2435(7) 0.2657(16) 0.115(6) Uani 0.50 1 d PD
O23 O 0.5000 0.0254(12) 0.2500 0.174(13) Uani 1 2 d S
O24 O 0.5363(11) 0.1449(7) 0.6837(9) 0.115(6) Uani 1 1 d .
O25 O 0.5890(10) 0.1023(6) 0.7647(9) 0.123(6) Uani 1 1 d .
O26 O 0.9828(16) -0.2547(11) 0.6579(15) 0.224(10) Uani 1 1 d D
O27 O 0.9248(14) -0.2921(10) 0.6947(14) 0.203(11) Uani 1 1 d DU
N1 N 0.5886(11) -0.0147(8) 0.4922(12) 0.102(7) Uani 1 1 d .
N2 N 0.5884(8) -0.0743(7) 0.4421(11) 0.077(5) Uani 1 1 d .
N3 N 0.6532(12) -0.1414(7) 0.4358(10) 0.103(7) Uani 1 1 d .
N4 N 0.7393(10) -0.1738(7) 0.4830(9) 0.090(6) Uani 1 1 d U
C1 C 0.5688(13) 0.1117(12) 0.7048(13) 0.103(10) Uani 1 1 d .
C2 C 0.5775(8) 0.0777(6) 0.6490(7) 0.087(7) Uani 1 1 d G
C3 C 0.5918(10) 0.0345(6) 0.6655(6) 0.147(14) Uani 1 1 d G
H3A H 0.5973 0.0254 0.7113 0.176 Uiso 1 1 calc R
C4 C 0.5978(11) 0.0049(5) 0.6135(10) 0.157(14) Uani 1 1 d G
H4A H 0.6074 -0.0240 0.6246 0.189 Uiso 1 1 calc R
C5 C 0.5896(10) 0.0185(5) 0.5451(8) 0.122(11) Uani 1 1 d G
C6 C 0.5753(8) 0.0617(6) 0.5286(6) 0.094(8) Uani 1 1 d G
H6A H 0.5698 0.0708 0.4828 0.113 Uiso 1 1 calc R
C7 C 0.5692(8) 0.0913(4) 0.5805(8) 0.093(8) Uani 1 1 d G
H7A H 0.5597 0.1201 0.5695 0.112 Uiso 1 1 calc R
C8 C 0.5893(11) -0.0543(10) 0.5022(12) 0.095(8) Uani 1 1 d D
H8A H 0.5903 -0.0679 0.5447 0.114 Uiso 1 1 calc R
C9 C 0.5844(15) -0.0060(8) 0.4231(14) 0.114(10) Uani 1 1 d D
H9A H 0.5821 0.0213 0.4025 0.137 Uiso 1 1 calc R
C10 C 0.5844(13) -0.0427(11) 0.3927(13) 0.107(9) Uani 1 1 d .
H10A H 0.5821 -0.0471 0.3455 0.128 Uiso 1 1 calc R
C11 C 0.5864(14) -0.1178(11) 0.4274(14) 0.122(11) Uani 1 1 d .
H11A H 0.5646 -0.1217 0.3801 0.146 Uiso 1 1 calc R
H11B H 0.5605 -0.1320 0.4572 0.146 Uiso 1 1 calc R
C12 C 0.6846(12) -0.1598(9) 0.4929(13) 0.101(8) Uani 1 1 d DU
H12A H 0.6689 -0.1623 0.5342 0.121 Uiso 1 1 calc R
C13 C 0.6909(14) -0.1388(9) 0.3928(13) 0.106(8) Uani 1 1 d U
H13A H 0.6802 -0.1272 0.3486 0.127 Uiso 1 1 calc R
C14 C 0.7496(14) -0.1555(10) 0.4202(13) 0.120(9) Uani 1 1 d DU
H14A H 0.7876 -0.1549 0.4019 0.144 Uiso 1 1 calc R
C15 C 0.7715(10) -0.2110(10) 0.5886(14) 0.29(3) Uani 1 1 d G
H15A H 0.7304 -0.2074 0.5992 0.344 Uiso 1 1 calc R
C16 C 0.7867(10) -0.1927(8) 0.5287(11) 0.112(8) Uani 1 1 d GU
C17 C 0.8482(12) -0.1980(8) 0.5129(9) 0.22(2) Uani 1 1 d G
H17A H 0.8584 -0.1858 0.4728 0.264 Uiso 1 1 calc R
C18 C 0.8945(10) -0.2216(9) 0.5569(13) 0.164(10) Uani 1 1 d G
H18A H 0.9356 -0.2252 0.5463 0.197 Uiso 1 1 calc R
C19 C 0.8792(13) -0.2399(8) 0.6168(12) 0.164(10) Uani 1 1 d GDU
C20 C 0.8178(15) -0.2346(9) 0.6326(12) 0.224(10) Uani 1 1 d G
H20A H 0.8076 -0.2468 0.6727 0.269 Uiso 1 1 calc R
C21 C 0.9277(15) -0.2680(13) 0.660(2) 0.224(10) 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'
Co Co 0.3494 0.9721 '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 O19 93.6(14) . .
O6 W1 O4 101.8(14) . .
O19 W1 O4 164.6(11) . .
O6 W1 O18 96.6(13) . .
O19 W1 O18 94.0(11) . .
O4 W1 O18 84.2(11) . .
O6 W1 O17 103.8(13) . .
O19 W1 O17 86.7(11) . .
O4 W1 O17 89.8(11) . .
O18 W1 O17 159.5(12) . .
O6 W1 O2 152.7(14) . .
O19 W1 O2 68.4(9) . .
O4 W1 O2 97.2(12) . .
O18 W1 O2 65.8(8) . .
O17 W1 O2 95.7(11) . .
O6 W1 O21 149.0(13) . .
O19 W1 O21 106.4(13) . .
O4 W1 O21 59.7(13) . .
O18 W1 O21 105.2(12) . .
O17 W1 O21 55.4(13) . .
O2 W1 O21 58.4(9) . .
O20 W2 O9 106.3(12) . .
O20 W2 O14 98.3(12) . .
O9 W2 O14 83.7(11) . .
O20 W2 O4 103.8(12) . .
O9 W2 O4 85.2(12) . .
O14 W2 O4 157.3(10) . .
O20 W2 O10 102.9(11) . .
O9 W2 O10 150.6(13) . .
O14 W2 O10 89.2(12) . .
O4 W2 O10 90.8(12) . .
O20 W2 O21 150.6(10) . .
O9 W2 O21 96.6(13) . .
O14 W2 O21 102.3(13) . .
O4 W2 O21 59.4(14) . .
O10 W2 O21 57.1(13) . .
O20 W2 O22 147.4(9) . 2_655
O9 W2 O22 54.8(11) . 2_655
O14 W2 O22 56.7(10) . 2_655
O4 W2 O22 100.8(10) . 2_655
O10 W2 O22 97.6(10) . 2_655
O21 W2 O22 61.7(7) . 2_655
O15 W3 O3 102.2(13) . 2_655
O15 W3 O9 104.7(12) . 2_655
O3 W3 O9 87.0(11) 2_655 2_655
O15 W3 O8 102.5(12) . .
O3 W3 O8 88.6(10) 2_655 .
O9 W3 O8 152.8(13) 2_655 .
O15 W3 O11 98.1(13) . .
O3 W3 O11 159.7(12) 2_655 .
O9 W3 O11 88.8(12) 2_655 .
O8 W3 O11 86.1(11) . .
O15 W3 O1 153.7(10) . .
O3 W3 O1 94.0(13) 2_655 .
O9 W3 O1 96.6(12) 2_655 .
O8 W3 O1 57.0(12) . .
O11 W3 O1 66.7(13) . .
O15 W3 O22 150.2(10) . .
O3 W3 O22 56.2(10) 2_655 .
O9 W3 O22 58.1(12) 2_655 .
O8 W3 O22 97.7(11) . .
O11 W3 O22 105.1(11) . .
O1 W3 O22 55.7(7) . .
O16 W4 O10 102.6(13) . .
O16 W4 O17 102.9(11) . .
O10 W4 O17 89.3(12) . .
O16 W4 O8 99.0(12) . .
O10 W4 O8 88.5(14) . .
O17 W4 O8 157.9(11) . .
O16 W4 O12 101.2(13) . .
O10 W4 O12 156.0(13) . .
O17 W4 O12 88.2(14) . .
O8 W4 O12 85.0(13) . .
O16 W4 O1 149.8(9) . .
O10 W4 O1 94.0(13) . .
O17 W4 O1 102.4(9) . .
O8 W4 O1 55.9(10) . .
O12 W4 O1 63.4(8) . .
O16 W4 O21 150.9(10) . .
O10 W4 O21 59.9(14) . .
O17 W4 O21 57.2(14) . .
O8 W4 O21 103.3(13) . .
O12 W4 O21 99.3(14) . .
O1 W4 O21 59.1(8) . .
O7 W5 O12 103.0(12) . .
O7 W5 O11 96.6(13) . .
O12 W5 O11 86.4(14) . .
O7 W5 O13 101.9(15) . 2_655
O12 W5 O13 90.7(15) . 2_655
O11 W5 O13 161.4(14) . 2_655
O7 W5 O18 97.2(11) . 2_655
O12 W5 O18 159.7(12) . 2_655
O11 W5 O18 89.7(10) . 2_655
O13 W5 O18 86.6(11) 2_655 2_655
O7 W5 O2 149.0(9) . 2_655
O12 W5 O2 102.3(12) . 2_655
O11 W5 O2 102.6(12) . 2_655
O13 W5 O2 60.0(13) 2_655 2_655
O18 W5 O2 59.3(7) 2_655 2_655
O7 W5 O1 147.5(9) . .
O12 W5 O1 57.2(9) . .
O11 W5 O1 59.5(11) . .
O13 W5 O1 103.7(12) 2_655 .
O18 W5 O1 104.0(10) 2_655 .
O2 W5 O1 63.2(5) 2_655 .
O5 W6 O14 99.2(8) . .
O5 W6 O14 99.2(8) . 2_655
O14 W6 O14 161.7(16) . 2_655
O5 W6 O3 101.4(7) . 2_655
O14 W6 O3 90.8(9) . 2_655
O14 W6 O3 85.6(9) 2_655 2_655
O5 W6 O3 101.4(7) . .
O14 W6 O3 85.6(9) . .
O14 W6 O3 90.8(9) 2_655 .
O3 W6 O3 157.2(14) 2_655 .
O5 W6 O22 151.8(6) . 2_655
O14 W6 O22 63.5(11) . 2_655
O14 W6 O22 99.5(11) 2_655 2_655
O3 W6 O22 100.9(10) 2_655 2_655
O3 W6 O22 57.5(10) . 2_655
O5 W6 O22 151.8(6) . .
O14 W6 O22 99.5(11) . .
O14 W6 O22 63.5(11) 2_655 .
O3 W6 O22 57.5(10) 2_655 .
O3 W6 O22 100.9(10) . .
O22 W6 O22 56.4(12) 2_655 .
O23 W7 O13 99.9(12) . 2_655
O23 W7 O13 99.9(12) . .
O13 W7 O13 160(2) 2_655 .
O23 W7 O19 100.2(6) . .
O13 W7 O19 88.8(12) 2_655 .
O13 W7 O19 87.7(12) . .
O23 W7 O19 100.2(6) . 2_655
O13 W7 O19 87.7(12) 2_655 2_655
O13 W7 O19 88.8(12) . 2_655
O19 W7 O19 159.6(13) . 2_655
O23 W7 O2 149.5(4) . .
O13 W7 O2 99.8(14) 2_655 .
O13 W7 O2 62.1(13) . .
O19 W7 O2 57.2(7) . .
O19 W7 O2 103.7(12) 2_655 .
O23 W7 O2 149.5(4) . 2_655
O13 W7 O2 62.1(13) 2_655 2_655
O13 W7 O2 99.8(14) . 2_655
O19 W7 O2 103.7(12) . 2_655
O19 W7 O2 57.2(7) 2_655 2_655
O2 W7 O2 61.1(8) . 2_655
O2 Co1 O2 75(2) 2_655 .
O2 Co1 O21 114(2) 2_655 .
O2 Co1 O21 66.8(19) . .
O2 Co1 O21 66.8(19) 2_655 2_655
O2 Co1 O21 114(2) . 2_655
O21 Co1 O21 179(3) . 2_655
O2 Co1 O1 81.7(15) 2_655 .
O2 Co1 O1 112.9(14) . .
O21 Co1 O1 68.2(17) . .
O21 Co1 O1 111.6(17) 2_655 .
O2 Co1 O1 112.9(14) 2_655 2_655
O2 Co1 O1 81.7(15) . 2_655
O21 Co1 O1 111.6(17) . 2_655
O21 Co1 O1 68.2(17) 2_655 2_655
O1 Co1 O1 162(2) . 2_655
O2 Co1 O22 112.8(15) 2_655 .
O2 Co1 O22 169.9(16) . .
O21 Co1 O22 103.3(18) . .
O21 Co1 O22 75.6(17) 2_655 .
O1 Co1 O22 63.1(14) . .
O1 Co1 O22 100.8(15) 2_655 .
O2 Co1 O22 169.9(16) 2_655 2_655
O2 Co1 O22 112.8(15) . 2_655
O21 Co1 O22 75.6(17) . 2_655
O21 Co1 O22 103.3(18) 2_655 2_655
O1 Co1 O22 100.8(15) . 2_655
O1 Co1 O22 63.1(14) 2_655 2_655
O22 Co1 O22 61(2) . 2_655
O24 Zn1 O24 112.7(12) 4_646 3_545
O24 Zn1 O27 104.2(11) 4_646 2_756
O24 Zn1 O27 104.1(10) 3_545 2_756
O24 Zn1 O27 104.1(10) 4_646 .
O24 Zn1 O27 104.2(11) 3_545 .
O27 Zn1 O27 127.6(17) 2_756 .
Co1 O1 W3 123.4(15) . .
Co1 O1 W4 116.3(15) . .
W3 O1 W4 111.0(9) . .
Co1 O1 W5 103.3(13) . .
W3 O1 W5 99.9(13) . .
W4 O1 W5 97.1(10) . .
Co1 O2 W1 121(2) . .
Co1 O2 W7 112.1(15) . .
W1 O2 W7 105.6(9) . .
Co1 O2 W5 111.3(13) . 2_655
W1 O2 W5 105.1(11) . 2_655
W7 O2 W5 99.2(14) . 2_655
W3 O3 W6 137.4(13) 2_655 .
W1 O4 W2 137.3(15) . .
W4 O8 W3 136.0(16) . .
W2 O9 W3 149.1(18) . 2_655
W4 O10 W2 138.6(17) . .
W5 O11 W3 133.7(16) . .
W5 O12 W4 142.0(16) . .
W7 O13 W5 138.3(19) . 2_655
W6 O14 W2 136.2(14) . .
W4 O17 W1 143.6(16) . .
W1 O18 W5 129.8(13) . 2_655
W1 O19 W7 128.8(12) . .
Co1 O21 W2 115(2) . .
Co1 O21 W4 115.1(18) . .
W2 O21 W4 104.3(15) . .
Co1 O21 W1 114(2) . .
W2 O21 W1 103.2(13) . .
W4 O21 W1 103.8(15) . .
Co1 O22 W6 121.4(16) . .
Co1 O22 W3 114.9(14) . .
W6 O22 W3 108.6(9) . .
Co1 O22 W2 107.2(12) . 2_655
W6 O22 W2 103.2(10) . 2_655
W3 O22 W2 98.0(11) . 2_655
C1 O24 Zn1 118.8(17) . 3_455
C21 O27 Zn1 124(3) . .
C8 N1 C9 110(2) . .
C8 N1 C5 126(2) . .
C9 N1 C5 124(2) . .
C8 N2 C10 107(2) . .
C8 N2 C11 129(2) . .
C10 N2 C11 123(3) . .
C13 N3 C12 108(3) . .
C13 N3 C11 124(2) . .
C12 N3 C11 126.6(19) . .
C12 N4 C16 129(2) . .
C12 N4 C14 106.1(19) . .
C16 N4 C14 123(2) . .
O25 C1 O24 126(3) . .
O25 C1 C2 117(3) . .
O24 C1 C2 116(2) . .
C3 C2 C7 120.0 . .
C3 C2 C1 122.0(18) . .
C7 C2 C1 118.0(18) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 N1 122.1(16) . .
C4 C5 N1 117.5(16) . .
C5 C6 C7 120.0 . .
C6 C7 C2 120.0 . .
N1 C8 N2 109(2) . .
C10 C9 N1 106.4(19) . .
C9 C10 N2 108(2) . .
N2 C11 N3 116(2) . .
N4 C12 N3 110(2) . .
N3 C13 C14 110(2) . .
C13 C14 N4 103.5(18) . .
C16 C15 C20 120.0 . .
N4 C16 C15 119.1(19) . .
N4 C16 C17 120.6(19) . .
C15 C16 C17 120.0 . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C21 121(2) . .
C18 C19 C21 119(2) . .
C19 C20 C15 120.0 . .
O27 C21 O26 115(3) . .
O27 C21 C19 134(4) . .
O26 C21 C19 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O6 1.60(2) .
W1 O19 1.68(2) .
W1 O4 1.82(3) .
W1 O18 1.83(2) .
W1 O17 1.89(3) .
W1 O2 2.09(4) .
W1 O21 2.24(5) .
W2 O20 1.60(2) .
W2 O9 1.81(3) .
W2 O14 1.89(2) .
W2 O4 1.91(3) .
W2 O10 1.98(3) .
W2 O21 2.19(4) .
W2 O22 2.39(3) 2_655
W3 O15 1.57(2) .
W3 O3 1.78(3) 2_655
W3 O9 1.81(3) 2_655
W3 O8 1.92(3) .
W3 O11 1.97(3) .
W3 O1 2.06(3) .
W3 O22 2.24(3) .
W4 O16 1.616(19) .
W4 O10 1.73(3) .
W4 O17 1.78(3) .
W4 O8 1.85(3) .
W4 O12 1.88(4) .
W4 O1 2.17(3) .
W4 O21 2.20(4) .
W5 O7 1.58(3) .
W5 O12 1.82(3) .
W5 O11 1.83(3) .
W5 O13 1.95(4) 2_655
W5 O18 2.01(2) 2_655
W5 O2 2.29(3) 2_655
W5 O1 2.49(4) .
W6 O5 1.49(4) .
W6 O14 1.88(2) .
W6 O14 1.88(2) 2_655
W6 O3 1.96(3) 2_655
W6 O3 1.96(3) .
W6 O22 2.06(3) 2_655
W6 O22 2.06(3) .
W7 O23 1.57(4) .
W7 O13 1.78(4) 2_655
W7 O13 1.78(4) .
W7 O19 2.18(2) .
W7 O19 2.18(2) 2_655
W7 O2 2.29(4) .
W7 O2 2.29(4) 2_655
Co1 O2 1.914(10) 2_655
Co1 O2 1.914(10) .
Co1 O21 1.921(10) .
Co1 O21 1.921(10) 2_655
Co1 O1 1.923(10) .
Co1 O1 1.923(10) 2_655
Co1 O22 1.924(10) .
Co1 O22 1.924(10) 2_655
Zn1 O24 1.945(19) 4_646
Zn1 O24 1.945(19) 3_545
Zn1 O27 1.96(3) 2_756
Zn1 O27 1.96(3) .
O2 W5 2.29(3) 2_655
O3 W3 1.78(3) 2_655
O9 W3 1.81(3) 2_655
O13 W5 1.95(4) 2_655
O18 W5 2.01(2) 2_655
O22 W2 2.39(3) 2_655
O24 C1 1.26(3) .
O24 Zn1 1.945(19) 3_455
O25 C1 1.21(3) .
O26 C21 1.236(10) .
O27 C21 1.023(10) .
N1 C8 1.24(3) .
N1 C9 1.37(3) .
N1 C5 1.46(3) .
N2 C8 1.33(3) .
N2 C10 1.37(3) .
N2 C11 1.37(3) .
N3 C13 1.26(3) .
N3 C12 1.33(3) .
N3 C11 1.56(4) .
N4 C12 1.27(3) .
N4 C16 1.35(2) .
N4 C14 1.41(3) .
C1 C2 1.55(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 1.28(3) .
C13 C14 1.36(3) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C19 C21 1.482(10) .
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 6684 1449 ' '
