#------------------------------------------------------------------------------
#$Date: 2021-12-02 11:07:04 +0200 (Thu, 02 Dec 2021) $
#$Revision: 270977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565478.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_1565478
loop_
_publ_author_name
'Wen, Gui-Lin'
'Liu, Bo'
'Liu, Dao-Fu'
'Wang, Feng-Wu'
'Li, Li'
'Zhu, Liang'
'Song, Dong-Mei'
'Huang, Chao-Xiu'
'Wang, Yao-Yu'
_publ_section_title
;
 Four congenetic zinc(II) MOFs from delicate solvent-regulated strategy:
 Structural diversities and fluorescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119296
_journal_paper_doi               10.1016/j.ica.2019.119296
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C66 H42 N4 O29 Zn5'
_chemical_formula_weight         1681.89
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 102.728(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.888(4)
_cell_length_b                   25.631(4)
_cell_length_c                   16.944(3)
_cell_measurement_reflns_used    4787
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.44
_cell_volume                     9696(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34739
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         12132
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0762
_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)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                6534
_reflns_number_total             12132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119296.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               1565478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.11127(3) 0.18884(3) 0.82716(4) 0.0402(2) Uani 1 1 d . . .
Zn2 Zn -0.06507(4) 0.5000 0.99546(5) 0.0280(2) Uani 1 2 d S . .
Zn3 Zn 0.15718(4) 0.0000 0.34310(5) 0.0299(2) Uani 1 2 d S . .
Zn4 Zn 0.29392(4) 0.0000 0.38710(5) 0.0279(2) Uani 1 2 d S . .
C1 C 0.1643(3) 0.1471(2) 0.7061(3) 0.0432(15) Uani 1 1 d . . .
C2 C 0.2005(3) 0.1533(2) 0.6412(3) 0.0332(12) Uani 1 1 d . . .
C3 C 0.2349(3) 0.19650(19) 0.6379(3) 0.0367(13) Uani 1 1 d . . .
H3 H 0.2373 0.2225 0.6768 0.044 Uiso 1 1 calc R . .
C4 C 0.1971(3) 0.1145(2) 0.5829(3) 0.0356(13) Uani 1 1 d . . .
H4 H 0.1731 0.0854 0.5843 0.043 Uiso 1 1 calc R . .
C5 C 0.2659(3) 0.2018(2) 0.5776(3) 0.0368(13) Uani 1 1 d . . .
H5 H 0.2889 0.2316 0.5762 0.044 Uiso 1 1 calc R . .
C6 C 0.2291(3) 0.11900(19) 0.5231(3) 0.0310(12) Uani 1 1 d . . .
C7 C 0.2280(3) 0.0736(2) 0.4666(3) 0.0344(13) Uani 1 1 d . . .
C8 C 0.2637(2) 0.16409(19) 0.5194(3) 0.0296(12) Uani 1 1 d . . .
C9 C 0.2976(3) 0.1706(2) 0.4535(3) 0.0310(12) Uani 1 1 d . . .
C10 C 0.3554(3) 0.1882(3) 0.4709(4) 0.0475(16) Uani 1 1 d . . .
H10 H 0.3752 0.1944 0.5242 0.057 Uiso 1 1 calc R . .
C11 C 0.3838(3) 0.1966(3) 0.4089(4) 0.0575(19) Uani 1 1 d . . .
H11 H 0.4228 0.2092 0.4196 0.069 Uiso 1 1 calc R . .
C12 C 0.3543(3) 0.1862(3) 0.3308(4) 0.0487(16) Uani 1 1 d . . .
H12 H 0.3734 0.1904 0.2882 0.058 Uiso 1 1 calc R . .
C13 C 0.2958(3) 0.16932(19) 0.3167(3) 0.0326(12) Uani 1 1 d . . .
C14 C 0.2619(3) 0.1621(2) 0.2317(3) 0.0338(12) Uani 1 1 d . . .
C15 C 0.2251(3) 0.1188(2) 0.2047(3) 0.0364(13) Uani 1 1 d . . .
C16 C 0.2231(3) 0.0728(2) 0.2618(3) 0.0410(15) Uani 1 1 d . . .
C17 C 0.2643(3) 0.2016(2) 0.1751(3) 0.0423(15) Uani 1 1 d . . .
H17 H 0.2877 0.2311 0.1907 0.051 Uiso 1 1 calc R . .
C18 C 0.2320(3) 0.1967(2) 0.0959(3) 0.0461(16) Uani 1 1 d . . .
H18 H 0.2355 0.2225 0.0585 0.055 Uiso 1 1 calc R . .
C19 C 0.1942(3) 0.1541(2) 0.0708(3) 0.0426(15) Uani 1 1 d . . .
C20 C 0.1908(3) 0.1161(2) 0.1252(3) 0.0485(16) Uani 1 1 d . . .
H20 H 0.1654 0.0878 0.1097 0.058 Uiso 1 1 calc R . .
C21 C 0.1581(4) 0.1496(3) -0.0160(4) 0.065(2) Uani 1 1 d . . .
C22 C 0.0346(3) 0.2632(2) 0.7696(4) 0.0396(14) Uani 1 1 d . . .
C23 C -0.0012(3) 0.3132(2) 0.7606(4) 0.0418(14) Uani 1 1 d . . .
C24 C 0.0069(3) 0.3505(2) 0.8227(3) 0.0366(13) Uani 1 1 d . . .
H24 H 0.0353 0.3444 0.8702 0.044 Uiso 1 1 calc R . .
C25 C -0.0440(3) 0.3234(3) 0.6899(4) 0.0586(19) Uani 1 1 d . . .
H25 H -0.0509 0.2990 0.6483 0.070 Uiso 1 1 calc R . .
C26 C -0.0757(3) 0.3688(2) 0.6813(4) 0.0575(19) Uani 1 1 d . . .
H26 H -0.1028 0.3750 0.6326 0.069 Uiso 1 1 calc R . .
C27 C -0.0695(3) 0.4058(2) 0.7412(4) 0.0420(14) Uani 1 1 d . . .
C28 C -0.0266(2) 0.3962(2) 0.8146(3) 0.0335(12) Uani 1 1 d . . .
C29 C -0.0174(3) 0.4326(2) 0.8855(3) 0.0339(13) Uani 1 1 d . . .
C30 C -0.1042(3) 0.4546(2) 0.7262(3) 0.0387(14) Uani 1 1 d . . .
C31 C -0.1646(3) 0.4535(2) 0.6923(4) 0.0513(17) Uani 1 1 d . . .
H31 H -0.1844 0.4218 0.6815 0.062 Uiso 1 1 calc R . .
C32 C -0.1958(5) 0.5000 0.6745(7) 0.070(3) Uani 1 2 d S . .
H32 H -0.2365 0.5000 0.6512 0.084 Uiso 1 2 calc SR . .
C33 C -0.2903(9) 0.5000 0.8434(12) 0.170(7) Uani 1 2 d SU . .
H33A H -0.2708 0.4895 0.8012 0.255 Uiso 0.50 1 calc PR . .
H33B H -0.3065 0.5344 0.8323 0.255 Uiso 0.50 1 calc PR . .
H33C H -0.3220 0.4760 0.8459 0.255 Uiso 0.50 1 calc PR . .
C34 C -0.2711(7) 0.5000 0.9913(11) 0.138(5) Uani 1 2 d SU . .
H34A H -0.2481 0.4764 1.0301 0.207 Uiso 0.50 1 d PR . .
H34B H -0.3122 0.4890 0.9782 0.207 Uiso 0.50 1 d PR . .
H34C H -0.2685 0.5346 1.0136 0.207 Uiso 0.50 1 d PR . .
C35 C -0.1897(5) 0.5000 0.9277(9) 0.086(3) Uani 1 2 d SU . .
H35 H -0.1752 0.5000 0.8806 0.103 Uiso 1 2 calc SR . .
N1 N 0.2663(2) 0.16139(15) 0.3763(2) 0.0299(10) Uani 1 1 d . . .
N2 N -0.0733(3) 0.5000 0.7443(4) 0.0353(15) Uani 1 2 d S . .
N3 N -0.2478(5) 0.5000 0.9190(8) 0.103(3) Uani 1 2 d SU . .
O1 O 0.1393(3) 0.10431(19) 0.7122(3) 0.091(2) Uani 1 1 d . . .
O2 O 0.16354(19) 0.18552(14) 0.7506(2) 0.0419(10) Uani 1 1 d . . .
O3 O 0.1784(2) 0.05658(16) 0.4300(3) 0.0521(12) Uani 1 1 d . . .
O4 O 0.2789(2) 0.05603(14) 0.4635(2) 0.0425(10) Uani 1 1 d . . .
O5 O 0.2727(2) 0.05523(14) 0.2974(2) 0.0442(10) Uani 1 1 d . . .
O6 O 0.1720(2) 0.05615(16) 0.2646(3) 0.0531(12) Uani 1 1 d . . .
O7 O 0.1268(4) 0.1078(3) -0.0347(4) 0.137(3) Uani 1 1 d . . .
O8 O 0.1644(2) 0.18461(17) -0.0633(2) 0.0541(12) Uani 1 1 d . . .
O9 O 0.0754(2) 0.25843(16) 0.8315(3) 0.0531(11) Uani 1 1 d . . .
O10 O 0.0230(2) 0.23023(18) 0.7159(3) 0.0698(15) Uani 1 1 d . . .
O11 O 0.03492(18) 0.44556(16) 0.9166(2) 0.0447(10) Uani 1 1 d . . .
O12 O -0.06354(18) 0.44565(15) 0.9091(2) 0.0426(10) Uani 1 1 d . . .
O13 O -0.1521(2) 0.5000 0.9923(4) 0.0509(16) Uani 1 2 d SU . .
O1W O 0.3812(3) 0.0000 0.4026(5) 0.080(2) Uani 1 2 d S . .
H1WA H 0.3971 0.0325 0.4262 0.096 Uiso 0.50 1 d PR . .
H1WB H 0.3915 -0.0043 0.3510 0.096 Uiso 0.50 1 d PR . .
O2W O 0.0668(3) 0.0000 0.3246(5) 0.085(2) Uani 1 2 d S . .
H2WA H 0.0500 0.0000 0.2677 0.102 Uiso 1 2 d SR . .
H2WB H 0.0540 0.0291 0.3523 0.102 Uiso 0.50 1 d PR . .
O3W O 0.0612(3) 0.1260(2) 0.8210(4) 0.120(3) Uani 1 1 d . . .
H3WA H 0.0198 0.1362 0.8081 0.144 Uiso 1 1 d R . .
H3WB H 0.0701 0.1086 0.8724 0.144 Uiso 1 1 d 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'
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'
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
O2 Zn1 O3W 111.4(3) . .
O2 Zn1 O9 112.69(17) . .
O3W Zn1 O9 120.1(3) . .
O2 Zn1 O8 106.29(19) . 1_556
O3W Zn1 O8 103.6(2) . 1_556
O9 Zn1 O8 100.88(19) . 1_556
O13 Zn2 O12 99.06(18) . .
O13 Zn2 O12 99.06(18) . 6_565
O12 Zn2 O12 86.9(2) . 6_565
O13 Zn2 O11 101.28(18) . 5_567
O12 Zn2 O11 159.66(16) . 5_567
O12 Zn2 O11 90.03(17) 6_565 5_567
O13 Zn2 O11 101.28(18) . 2_557
O12 Zn2 O11 90.03(17) . 2_557
O12 Zn2 O11 159.66(16) 6_565 2_557
O11 Zn2 O11 85.9(2) 5_567 2_557
O13 Zn2 Zn2 178.6(2) . 5_567
O12 Zn2 Zn2 81.93(12) . 5_567
O12 Zn2 Zn2 81.93(12) 6_565 5_567
O11 Zn2 Zn2 77.73(11) 5_567 5_567
O11 Zn2 Zn2 77.73(11) 2_557 5_567
O2W Zn3 O6 102.2(2) . 6
O2W Zn3 O6 102.2(2) . .
O6 Zn3 O6 89.8(3) 6 .
O2W Zn3 O3 100.6(2) . .
O6 Zn3 O3 157.30(19) 6 .
O6 Zn3 O3 85.55(18) . .
O2W Zn3 O3 100.6(2) . 6
O6 Zn3 O3 85.55(18) 6 6
O6 Zn3 O3 157.30(19) . 6
O3 Zn3 O3 90.2(3) . 6
O2W Zn3 Zn4 174.9(2) . .
O6 Zn3 Zn4 81.40(13) 6 .
O6 Zn3 Zn4 81.40(13) . .
O3 Zn3 Zn4 75.93(13) . .
O3 Zn3 Zn4 75.93(13) 6 .
O1W Zn4 O4 103.1(2) . .
O1W Zn4 O4 103.1(2) . 6
O4 Zn4 O4 91.0(2) . 6
O1W Zn4 O5 99.7(2) . 6
O4 Zn4 O5 157.05(18) . 6
O4 Zn4 O5 86.45(15) 6 6
O1W Zn4 O5 99.7(2) . .
O4 Zn4 O5 86.45(15) . .
O4 Zn4 O5 157.05(18) 6 .
O5 Zn4 O5 87.0(2) 6 .
O1W Zn4 Zn3 173.7(2) . .
O4 Zn4 Zn3 81.16(13) . .
O4 Zn4 Zn3 81.16(13) 6 .
O5 Zn4 Zn3 75.91(13) 6 .
O5 Zn4 Zn3 75.91(13) . .
O2 C1 O1 125.2(5) . .
O2 C1 C2 115.9(5) . .
O1 C1 C2 118.9(5) . .
C3 C2 C4 119.5(5) . .
C3 C2 C1 121.6(5) . .
C4 C2 C1 118.8(5) . .
C2 C3 C5 120.5(5) . .
C2 C3 H3 119.7 . .
C5 C3 H3 119.7 . .
C6 C4 C2 120.4(5) . .
C6 C4 H4 119.8 . .
C2 C4 H4 119.8 . .
C3 C5 C8 121.4(5) . .
C3 C5 H5 119.3 . .
C8 C5 H5 119.3 . .
C4 C6 C8 119.7(4) . .
C4 C6 C7 117.8(5) . .
C8 C6 C7 122.4(4) . .
O3 C7 O4 127.2(5) . .
O3 C7 C6 118.1(5) . .
O4 C7 C6 114.7(5) . .
C5 C8 C6 118.5(5) . .
C5 C8 C9 120.8(5) . .
C6 C8 C9 120.7(4) . .
N1 C9 C10 122.8(5) . .
N1 C9 C8 116.4(5) . .
C10 C9 C8 120.6(5) . .
C11 C10 C9 119.1(6) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 119.6(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C13 118.7(6) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N1 C13 C12 123.1(5) . .
N1 C13 C14 117.8(5) . .
C12 C13 C14 119.1(5) . .
C17 C14 C15 117.2(5) . .
C17 C14 C13 118.7(5) . .
C15 C14 C13 124.0(5) . .
C20 C15 C14 121.3(5) . .
C20 C15 C16 118.6(5) . .
C14 C15 C16 120.1(5) . .
O5 C16 O6 128.0(5) . .
O5 C16 C15 115.6(6) . .
O6 C16 C15 116.4(6) . .
C18 C17 C14 120.2(5) . .
C18 C17 H17 119.9 . .
C14 C17 H17 119.9 . .
C17 C18 C19 121.7(5) . .
C17 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C20 C19 C18 118.6(6) . .
C20 C19 C21 120.1(6) . .
C18 C19 C21 121.3(6) . .
C19 C20 C15 120.9(6) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
O8 C21 O7 125.7(7) . .
O8 C21 C19 117.1(7) . .
O7 C21 C19 117.0(6) . .
O10 C22 O9 123.7(6) . .
O10 C22 C23 119.0(6) . .
O9 C22 C23 117.2(5) . .
C25 C23 C24 118.0(5) . .
C25 C23 C22 120.5(5) . .
C24 C23 C22 121.5(6) . .
C28 C24 C23 121.4(5) . .
C28 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C26 C25 C23 120.6(6) . .
C26 C25 H25 119.7 . .
C23 C25 H25 119.7 . .
C25 C26 C27 123.0(6) . .
C25 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C26 C27 C28 117.8(5) . .
C26 C27 C30 119.7(6) . .
C28 C27 C30 122.4(5) . .
C24 C28 C27 119.2(5) . .
C24 C28 C29 118.0(5) . .
C27 C28 C29 122.8(5) . .
O11 C29 O12 126.5(5) . .
O11 C29 C28 117.3(5) . .
O12 C29 C28 116.2(5) . .
N2 C30 C31 122.4(5) . .
N2 C30 C27 117.0(5) . .
C31 C30 C27 120.5(5) . .
C30 C31 C32 119.6(6) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 C31 118.4(9) 6_565 .
C31 C32 H32 120.8 6_565 .
C31 C32 H32 120.8 . .
N3 C33 H33A 109.5 . .
N3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.4 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O13 C35 N3 126.4(12) . .
O13 C35 H35 116.8 . .
N3 C35 H35 116.8 . .
C13 N1 C9 116.7(5) . .
C30 N2 C30 117.6(7) . 6_565
C35 N3 C33 125.2(14) . .
C35 N3 C34 117.6(13) . .
C33 N3 C34 117.2(13) . .
C1 O2 Zn1 122.0(4) . .
C7 O3 Zn3 130.6(4) . .
C7 O4 Zn4 124.8(4) . .
C16 O5 Zn4 130.4(4) . .
C16 O6 Zn3 123.7(4) . .
C21 O8 Zn1 120.8(5) . 1_554
C22 O9 Zn1 107.4(4) . .
C29 O11 Zn2 129.0(4) . 5_567
C29 O12 Zn2 124.3(4) . .
C35 O13 Zn2 121.7(7) . .
Zn4 O1W H1WA 109.7 . .
Zn4 O1W H1WB 108.9 . .
H1WA O1W H1WB 109.5 . .
Zn3 O2W H2WA 109.1 . .
Zn3 O2W H2WB 109.7 . .
H2WA O2W H2WB 113.2 . .
Zn1 O3W H3WA 108.8 . .
Zn1 O3W H3WB 109.1 . .
H3WA O3W H3WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.951(4) .
Zn1 O3W 1.967(5) .
Zn1 O9 1.972(4) .
Zn1 O8 1.985(4) 1_556
Zn2 O13 1.981(5) .
Zn2 O12 2.026(4) .
Zn2 O12 2.026(4) 6_565
Zn2 O11 2.047(4) 5_567
Zn2 O11 2.047(4) 2_557
Zn2 Zn2 2.9485(17) 5_567
Zn3 O2W 2.022(8) .
Zn3 O6 2.038(4) 6
Zn3 O6 2.038(4) .
Zn3 O3 2.048(4) .
Zn3 O3 2.048(4) 6
Zn3 Zn4 3.0533(14) .
Zn4 O1W 1.957(6) .
Zn4 O4 2.013(4) .
Zn4 O4 2.013(4) 6
Zn4 O5 2.056(4) 6
Zn4 O5 2.056(4) .
C1 O2 1.243(6) .
C1 O1 1.252(7) .
C1 C2 1.524(7) .
C2 C3 1.366(7) .
C2 C4 1.392(7) .
C3 C5 1.373(7) .
C3 H3 0.9300 .
C4 C6 1.379(7) .
C4 H4 0.9300 .
C5 C8 1.375(7) .
C5 H5 0.9300 .
C6 C8 1.411(7) .
C6 C7 1.504(7) .
C7 O3 1.247(7) .
C7 O4 1.261(7) .
C8 C9 1.503(7) .
C9 N1 1.366(6) .
C9 C10 1.368(8) .
C10 C11 1.367(8) .
C10 H10 0.9300 .
C11 C12 1.373(9) .
C11 H11 0.9300 .
C12 C13 1.376(8) .
C12 H12 0.9300 .
C13 N1 1.347(6) .
C13 C14 1.490(7) .
C14 C17 1.405(7) .
C14 C15 1.406(7) .
C15 C20 1.403(8) .
C15 C16 1.532(7) .
C16 O5 1.246(7) .
C16 O6 1.255(7) .
C17 C18 1.388(8) .
C17 H17 0.9300 .
C18 C19 1.400(9) .
C18 H18 0.9300 .
C19 C20 1.356(8) .
C19 C21 1.524(9) .
C20 H20 0.9300 .
C21 O8 1.232(8) .
C21 O7 1.288(9) .
C22 O10 1.228(7) .
C22 O9 1.248(7) .
C22 C23 1.511(8) .
C23 C25 1.394(9) .
C23 C24 1.401(7) .
C24 C28 1.392(7) .
C24 H24 0.9300 .
C25 C26 1.363(9) .
C25 H25 0.9300 .
C26 C27 1.372(8) .
C26 H26 0.9300 .
C27 C28 1.427(8) .
C27 C30 1.474(8) .
C28 C29 1.498(7) .
C29 O11 1.241(7) .
C29 O12 1.255(6) .
C30 N2 1.360(6) .
C30 C31 1.376(8) .
C31 C32 1.388(8) .
C31 H31 0.9300 .
C32 C31 1.388(8) 6_565
C32 H32 0.9300 .
C33 N3 1.43(2) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N3 1.438(17) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 O13 1.233(14) .
C35 N3 1.305(14) .
C35 H35 0.9300 .
N2 C30 1.360(6) 6_565
O8 Zn1 1.985(4) 1_554
O11 Zn2 2.047(4) 5_567
O1W H1WA 0.9600 .
O1W H1WB 0.9600 .
O2W H2WA 0.9572 .
O2W H2WB 0.9600 .
O3W H3WA 0.9600 .
O3W H3WB 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2W Zn3 Zn4 O1W 180.000(3) . . . .
O6 Zn3 Zn4 O1W 45.57(13) 6 . . .
O6 Zn3 Zn4 O1W -45.57(13) . . . .
O3 Zn3 Zn4 O1W -133.11(13) . . . .
O3 Zn3 Zn4 O1W 133.11(13) 6 . . .
O2W Zn3 Zn4 O4 -46.23(11) . . . .
O6 Zn3 Zn4 O4 179.35(17) 6 . . .
O6 Zn3 Zn4 O4 88.20(17) . . . .
O3 Zn3 Zn4 O4 0.66(16) . . . .
O3 Zn3 Zn4 O4 -93.12(17) 6 . . .
O2W Zn3 Zn4 O4 46.23(11) . . . 6
O6 Zn3 Zn4 O4 -88.20(17) 6 . . 6
O6 Zn3 Zn4 O4 -179.35(17) . . . 6
O3 Zn3 Zn4 O4 93.12(17) . . . 6
O3 Zn3 Zn4 O4 -0.66(16) 6 . . 6
O2W Zn3 Zn4 O5 134.76(11) . . . 6
O6 Zn3 Zn4 O5 0.34(17) 6 . . 6
O6 Zn3 Zn4 O5 -90.81(17) . . . 6
O3 Zn3 Zn4 O5 -178.35(17) . . . 6
O3 Zn3 Zn4 O5 87.87(17) 6 . . 6
O2W Zn3 Zn4 O5 -134.76(11) . . . .
O6 Zn3 Zn4 O5 90.81(17) 6 . . .
O6 Zn3 Zn4 O5 -0.34(17) . . . .
O3 Zn3 Zn4 O5 -87.87(17) . . . .
O3 Zn3 Zn4 O5 178.35(17) 6 . . .
O2 C1 C2 C3 6.7(9) . . . .
O1 C1 C2 C3 -171.7(6) . . . .
O2 C1 C2 C4 -171.9(6) . . . .
O1 C1 C2 C4 9.8(9) . . . .
C4 C2 C3 C5 0.2(9) . . . .
C1 C2 C3 C5 -178.4(5) . . . .
C3 C2 C4 C6 1.2(9) . . . .
C1 C2 C4 C6 179.8(5) . . . .
C2 C3 C5 C8 -0.5(9) . . . .
C2 C4 C6 C8 -2.3(8) . . . .
C2 C4 C6 C7 174.5(5) . . . .
C4 C6 C7 O3 54.1(7) . . . .
C8 C6 C7 O3 -129.2(6) . . . .
C4 C6 C7 O4 -124.2(6) . . . .
C8 C6 C7 O4 52.5(7) . . . .
C3 C5 C8 C6 -0.6(8) . . . .
C3 C5 C8 C9 179.7(5) . . . .
C4 C6 C8 C5 1.9(8) . . . .
C7 C6 C8 C5 -174.6(5) . . . .
C4 C6 C8 C9 -178.3(5) . . . .
C7 C6 C8 C9 5.1(8) . . . .
C5 C8 C9 N1 -131.5(5) . . . .
C6 C8 C9 N1 48.8(7) . . . .
C5 C8 C9 C10 44.3(8) . . . .
C6 C8 C9 C10 -135.4(6) . . . .
N1 C9 C10 C11 -0.7(9) . . . .
C8 C9 C10 C11 -176.2(6) . . . .
C9 C10 C11 C12 -1.3(10) . . . .
C10 C11 C12 C13 2.4(10) . . . .
C11 C12 C13 N1 -1.6(9) . . . .
C11 C12 C13 C14 175.1(6) . . . .
N1 C13 C14 C17 130.0(5) . . . .
C12 C13 C14 C17 -46.9(8) . . . .
N1 C13 C14 C15 -47.1(7) . . . .
C12 C13 C14 C15 136.0(6) . . . .
C17 C14 C15 C20 -2.0(8) . . . .
C13 C14 C15 C20 175.1(5) . . . .
C17 C14 C15 C16 176.5(5) . . . .
C13 C14 C15 C16 -6.4(8) . . . .
C20 C15 C16 O5 128.8(6) . . . .
C14 C15 C16 O5 -49.7(7) . . . .
C20 C15 C16 O6 -48.4(7) . . . .
C14 C15 C16 O6 133.1(6) . . . .
C15 C14 C17 C18 -0.9(8) . . . .
C13 C14 C17 C18 -178.2(5) . . . .
C14 C17 C18 C19 2.9(9) . . . .
C17 C18 C19 C20 -1.9(9) . . . .
C17 C18 C19 C21 179.0(6) . . . .
C18 C19 C20 C15 -1.0(9) . . . .
C21 C19 C20 C15 178.1(6) . . . .
C14 C15 C20 C19 3.0(9) . . . .
C16 C15 C20 C19 -175.5(6) . . . .
C20 C19 C21 O8 -177.9(6) . . . .
C18 C19 C21 O8 1.2(10) . . . .
C20 C19 C21 O7 -2.5(11) . . . .
C18 C19 C21 O7 176.6(7) . . . .
O10 C22 C23 C25 -4.5(9) . . . .
O9 C22 C23 C25 174.4(6) . . . .
O10 C22 C23 C24 175.0(6) . . . .
O9 C22 C23 C24 -6.1(9) . . . .
C25 C23 C24 C28 0.3(9) . . . .
C22 C23 C24 C28 -179.3(5) . . . .
C24 C23 C25 C26 1.4(10) . . . .
C22 C23 C25 C26 -179.1(6) . . . .
C23 C25 C26 C27 -2.4(12) . . . .
C25 C26 C27 C28 1.6(11) . . . .
C25 C26 C27 C30 178.1(7) . . . .
C23 C24 C28 C27 -1.0(9) . . . .
C23 C24 C28 C29 176.8(5) . . . .
C26 C27 C28 C24 0.1(9) . . . .
C30 C27 C28 C24 -176.4(5) . . . .
C26 C27 C28 C29 -177.6(6) . . . .
C30 C27 C28 C29 5.9(9) . . . .
C24 C28 C29 O11 51.3(7) . . . .
C27 C28 C29 O11 -130.9(6) . . . .
C24 C28 C29 O12 -126.5(5) . . . .
C27 C28 C29 O12 51.3(7) . . . .
C26 C27 C30 N2 -129.9(7) . . . .
C28 C27 C30 N2 46.5(8) . . . .
C26 C27 C30 C31 47.6(9) . . . .
C28 C27 C30 C31 -136.0(7) . . . .
N2 C30 C31 C32 1.0(11) . . . .
C27 C30 C31 C32 -176.4(8) . . . .
C30 C31 C32 C31 -0.6(16) . . . 6_565
C12 C13 N1 C9 -0.4(7) . . . .
C14 C13 N1 C9 -177.1(4) . . . .
C10 C9 N1 C13 1.6(8) . . . .
C8 C9 N1 C13 177.2(4) . . . .
C31 C30 N2 C30 -1.3(11) . . . 6_565
C27 C30 N2 C30 176.1(4) . . . 6_565
O13 C35 N3 C33 180.000(7) . . . .
O13 C35 N3 C34 0.000(6) . . . .
O1 C1 O2 Zn1 -10.4(10) . . . .
C2 C1 O2 Zn1 171.4(4) . . . .
O3W Zn1 O2 C1 -1.5(5) . . . .
O9 Zn1 O2 C1 -139.7(5) . . . .
O8 Zn1 O2 C1 110.7(5) 1_556 . . .
O4 C7 O3 Zn3 -6.9(9) . . . .
C6 C7 O3 Zn3 175.0(3) . . . .
O2W Zn3 O3 C7 178.8(5) . . . .
O6 Zn3 O3 C7 -0.8(8) 6 . . .
O6 Zn3 O3 C7 -79.7(5) . . . .
O3 Zn3 O3 C7 78.0(5) 6 . . .
Zn4 Zn3 O3 C7 2.6(5) . . . .
O3 C7 O4 Zn4 7.6(8) . . . .
C6 C7 O4 Zn4 -174.2(3) . . . .
O1W Zn4 O4 C7 171.4(4) . . . .
O4 Zn4 O4 C7 -84.9(4) 6 . . .
O5 Zn4 O4 C7 -1.5(6) 6 . . .
O5 Zn4 O4 C7 72.3(4) . . . .
Zn3 Zn4 O4 C7 -4.0(4) . . . .
O6 C16 O5 Zn4 -10.2(9) . . . .
C15 C16 O5 Zn4 173.0(3) . . . .
O1W Zn4 O5 C16 -179.6(5) . . . .
O4 Zn4 O5 C16 -76.9(5) . . . .
O4 Zn4 O5 C16 7.4(7) 6 . . .
O5 Zn4 O5 C16 81.1(5) 6 . . .
Zn3 Zn4 O5 C16 4.9(4) . . . .
O5 C16 O6 Zn3 9.0(8) . . . .
C15 C16 O6 Zn3 -174.2(3) . . . .
O2W Zn3 O6 C16 172.6(5) . . . .
O6 Zn3 O6 C16 -85.0(5) 6 . . .
O3 Zn3 O6 C16 72.8(5) . . . .
O3 Zn3 O6 C16 -7.0(8) 6 . . .
Zn4 Zn3 O6 C16 -3.6(4) . . . .
O7 C21 O8 Zn1 14.3(12) . . . 1_554
C19 C21 O8 Zn1 -170.8(4) . . . 1_554
O10 C22 O9 Zn1 -3.2(8) . . . .
C23 C22 O9 Zn1 178.0(4) . . . .
O2 Zn1 O9 C22 75.9(4) . . . .
O3W Zn1 O9 C22 -58.4(5) . . . .
O8 Zn1 O9 C22 -171.2(4) 1_556 . . .
O12 C29 O11 Zn2 -10.1(8) . . . 5_567
C28 C29 O11 Zn2 172.5(4) . . . 5_567
O11 C29 O12 Zn2 9.2(8) . . . .
C28 C29 O12 Zn2 -173.3(3) . . . .
O13 Zn2 O12 C29 177.0(4) . . . .
O12 Zn2 O12 C29 78.3(4) 6_565 . . .
O11 Zn2 O12 C29 -3.3(7) 5_567 . . .
O11 Zn2 O12 C29 -81.5(4) 2_557 . . .
Zn2 Zn2 O12 C29 -3.9(4) 5_567 . . .
N3 C35 O13 Zn2 180.000(3) . . . .
O12 Zn2 O13 C35 -44.13(12) . . . .
O12 Zn2 O13 C35 44.13(12) 6_565 . . .
O11 Zn2 O13 C35 135.98(13) 5_567 . . .
O11 Zn2 O13 C35 -135.98(13) 2_557 . . .
Zn2 Zn2 O13 C35 180.00(4) 5_567 . . .
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
1 0.000 -0.003 -0.005 2148.7 526.5
2 0.500 0.186 -0.011 2148.6 526.5
