#------------------------------------------------------------------------------
#$Date: 2021-12-02 11:07:04 +0200 (Thu, 02 Dec 2021) $
#$Revision: 270977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565479.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_1565479
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            'C42 H19 N2 O16 Zn2'
_chemical_formula_weight         938.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.789(7)
_cell_angle_beta                 106.877(7)
_cell_angle_gamma                90.060(7)
_cell_formula_units_Z            2
_cell_length_a                   13.707(6)
_cell_length_b                   14.229(6)
_cell_length_c                   15.229(7)
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.79
_cell_volume                     2826(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16879
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         2.155
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11030
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                7479
_reflns_number_total             11030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119296.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      'P-1   '
_cod_database_code               1565479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O15 O 0.6023(3) 0.4983(3) 0.9187(3) 0.0241(9) Uani 1 1 d . . .
C42 C 0.5348(5) 0.5066(3) 0.8459(4) 0.0184(12) Uani 1 1 d . . .
Zn1 Zn 0.07809(4) 0.01759(4) 0.94550(4) 0.01512(18) Uani 1 1 d . . .
Zn2 Zn 0.38647(4) 0.51781(4) 0.94779(4) 0.01501(18) Uani 1 1 d . . .
O6 O -0.0409(3) -0.1513(3) 1.0037(3) 0.0221(9) Uani 1 1 d . . .
O2 O -0.1541(3) -0.0028(3) 0.9202(3) 0.0256(9) Uani 1 1 d . . .
O16 O 0.4435(3) 0.5251(3) 0.8374(3) 0.0271(10) Uani 1 1 d . . .
O13 O 0.3865(3) 0.3750(3) 0.9135(3) 0.0253(9) Uani 1 1 d . . .
O5 O 0.0576(3) -0.1255(3) 0.9135(3) 0.0271(10) Uani 1 1 d . . .
O1 O -0.0506(3) 0.0227(3) 0.8357(3) 0.0306(10) Uani 1 1 d . . .
O9 O 0.1879(3) 0.0671(3) 0.9028(3) 0.0271(8) Uani 1 1 d U . .
N1 N -0.2075(3) -0.2016(3) 0.8205(3) 0.0174(10) Uani 1 1 d . . .
O14 O 0.5428(3) 0.3503(3) 1.0010(3) 0.0228(9) Uani 1 1 d . . .
O7 O 0.2493(3) -0.4334(3) 0.9065(3) 0.0274(10) Uani 1 1 d . . .
C27 C 0.4485(4) 0.2206(3) 0.9071(4) 0.0146(11) Uani 1 1 d U . .
N2 N 0.5875(3) 0.2999(3) 0.8156(3) 0.0160(10) Uani 1 1 d . . .
C17 C 0.0752(4) -0.4281(4) 0.8964(5) 0.0253(13) Uani 1 1 d . . .
C11 C -0.3687(4) -0.2600(4) 0.8802(4) 0.0239(13) Uani 1 1 d . . .
H11 H -0.4234 -0.2800 0.8989 0.029 Uiso 1 1 calc R . .
C20 C -0.0082(4) -0.2806(3) 0.9100(4) 0.0156(11) Uani 1 1 d . . .
C28 C 0.3627(4) 0.1706(4) 0.9096(4) 0.0175(12) Uani 1 1 d U . .
H28 H 0.3086 0.2032 0.9219 0.021 Uiso 1 1 calc R . .
C5 C -0.2271(4) -0.0014(4) 0.7631(4) 0.0214(12) Uani 1 1 d . . .
C12 C -0.2780(4) -0.3075(4) 0.9013(4) 0.0197(12) Uani 1 1 d . . .
H12 H -0.2697 -0.3588 0.9359 0.024 Uiso 1 1 calc R . .
C31 C 0.7133(4) 0.1969(4) 0.8981(4) 0.0207(12) Uani 1 1 d . . .
H31 H 0.7288 0.1459 0.9329 0.025 Uiso 1 1 calc R . .
C7 C -0.3046(4) -0.0742(4) 0.7459(4) 0.0231(12) Uani 1 1 d . . .
C30 C 0.6130(4) 0.2256(4) 0.8666(4) 0.0168(11) Uani 1 1 d . . .
O12 O 0.4747(5) 0.7024(4) 0.5734(4) 0.0591(16) Uani 1 1 d . . .
H12A H 0.4703 0.7480 0.5437 0.089 Uiso 1 1 calc R . .
C9 C -0.2954(4) -0.1541(4) 0.8022(4) 0.0200(12) Uani 1 1 d . . .
C35 C 0.6322(5) 0.4280(4) 0.7395(4) 0.0231(13) Uani 1 1 d . . .
C34 C 0.6625(4) 0.3480(4) 0.7970(4) 0.0187(12) Uani 1 1 d . . .
C26 C 0.5262(4) 0.1738(4) 0.8814(4) 0.0177(12) Uani 1 1 d . . .
O10 O 0.2681(5) -0.0686(3) 0.9011(6) 0.073(2) Uani 1 1 d . . .
O3 O -0.2686(5) 0.2076(4) 0.5792(4) 0.0625(17) Uani 1 1 d . . .
C23 C 0.3559(5) 0.0723(4) 0.8939(5) 0.0257(8) Uani 1 1 d U . .
C19 C 0.0790(4) -0.3291(4) 0.9118(4) 0.0197(12) Uani 1 1 d . . .
H19 H 0.1408 -0.2961 0.9234 0.024 Uiso 1 1 calc R . .
C13 C -0.2001(4) -0.2762(4) 0.8695(4) 0.0176(11) Uani 1 1 d . . .
C15 C -0.1055(4) -0.4267(4) 0.8745(5) 0.0310(16) Uani 1 1 d . . .
H15 H -0.1671 -0.4599 0.8633 0.037 Uiso 1 1 calc R . .
C6 C -0.3924(5) -0.0675(5) 0.6745(5) 0.0370(16) Uani 1 1 d . . .
H6 H -0.4438 -0.1138 0.6627 0.044 Uiso 1 1 calc R . .
C10 C -0.3765(4) -0.1832(4) 0.8312(4) 0.0215(12) Uani 1 1 d . . .
H10 H -0.4368 -0.1503 0.8172 0.026 Uiso 1 1 calc R . .
O4 O -0.4322(5) 0.1671(5) 0.5260(5) 0.079(2) Uani 1 1 d . . .
C41 C 0.5683(4) 0.4989(4) 0.7583(4) 0.0201(12) Uani 1 1 d . . .
C24 C 0.4378(5) 0.0247(4) 0.8761(5) 0.0268(9) Uani 1 1 d U . .
H24 H 0.4374 -0.0410 0.8700 0.032 Uiso 1 1 calc R . .
C3 C -0.2400(5) 0.0691(4) 0.7038(5) 0.0287(14) Uani 1 1 d . . .
H3 H -0.1868 0.1126 0.7111 0.034 Uiso 1 1 calc R . .
C14 C -0.1038(4) -0.3277(4) 0.8838(4) 0.0189(12) Uani 1 1 d . . .
C25 C 0.5205(5) 0.0762(4) 0.8674(5) 0.0267(10) Uani 1 1 d U . .
H25 H 0.5732 0.0440 0.8518 0.032 Uiso 1 1 calc R . .
C32 C 0.7894(4) 0.2459(4) 0.8765(5) 0.0258(14) Uani 1 1 d . . .
H32 H 0.8568 0.2279 0.8962 0.031 Uiso 1 1 calc R . .
C2 C -0.3289(5) 0.0757(4) 0.6351(5) 0.0324(15) Uani 1 1 d . . .
C38 C 0.5747(6) 0.5723(4) 0.6241(5) 0.0346(16) Uani 1 1 d . . .
C8 C -0.1356(4) 0.0045(3) 0.8472(4) 0.0211(13) Uani 1 1 d . . .
C29 C 0.4600(4) 0.3242(3) 0.9417(4) 0.0151(11) Uani 1 1 d U . .
C22 C 0.2629(5) 0.0181(4) 0.8985(5) 0.0276(8) Uani 1 1 d U . .
C36 C 0.6659(6) 0.4319(5) 0.6635(5) 0.0363(17) Uani 1 1 d . . .
H36 H 0.7075 0.3846 0.6496 0.044 Uiso 1 1 calc R . .
O11 O 0.5978(6) 0.6624(5) 0.5087(5) 0.080(2) Uani 1 1 d . . .
O8 O 0.1679(4) -0.5681(3) 0.9026(6) 0.086(3) Uani 1 1 d . . .
C40 C 0.5388(5) 0.5692(4) 0.6994(4) 0.0259(13) Uani 1 1 d . . .
H40 H 0.4941 0.6146 0.7111 0.031 Uiso 1 1 calc R . .
C21 C 0.0021(4) -0.1776(4) 0.9454(4) 0.0210(12) Uani 1 1 d . . .
C1 C -0.3419(6) 0.1569(5) 0.5769(6) 0.0445(19) Uani 1 1 d . . .
C37 C 0.6403(6) 0.5035(5) 0.6068(5) 0.0432(19) Uani 1 1 d . . .
H37 H 0.6668 0.5055 0.5573 0.052 Uiso 1 1 calc R . .
C33 C 0.7635(4) 0.3216(4) 0.8253(4) 0.0238(13) Uani 1 1 d . . .
H33 H 0.8135 0.3549 0.8099 0.029 Uiso 1 1 calc R . .
C18 C 0.1708(5) -0.4819(4) 0.9004(5) 0.0316(15) Uani 1 1 d . . .
C4 C -0.4061(6) 0.0071(5) 0.6194(5) 0.045(2) Uani 1 1 d . . .
H4 H -0.4665 0.0108 0.5724 0.054 Uiso 1 1 calc R . .
C39 C 0.5508(7) 0.6520(5) 0.5642(6) 0.047(2) Uani 1 1 d . . .
C16 C -0.0177(5) -0.4754(5) 0.8817(5) 0.0385(16) Uani 1 1 d U . .
H16 H -0.0204 -0.5411 0.8768 0.046 Uiso 1 1 calc 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
C42 O15 Zn2 138.4(4) . 2_667
O15 C42 O16 126.7(5) . .
O15 C42 C41 116.2(5) . .
O16 C42 C41 116.9(5) . .
O9 Zn1 O2 101.05(19) . 2_557
O9 Zn1 O5 111.63(16) . .
O2 Zn1 O5 91.88(18) 2_557 .
O9 Zn1 O1 104.26(19) . .
O2 Zn1 O1 154.06(18) 2_557 .
O5 Zn1 O1 84.07(19) . .
O9 Zn1 O6 94.11(16) . 2_557
O2 Zn1 O6 85.42(16) 2_557 2_557
O5 Zn1 O6 154.13(15) . 2_557
O1 Zn1 O6 87.21(18) . 2_557
O9 Zn1 Zn1 164.94(13) . 2_557
O2 Zn1 Zn1 70.08(12) 2_557 2_557
O5 Zn1 Zn1 81.42(11) . 2_557
O1 Zn1 Zn1 83.99(13) . 2_557
O6 Zn1 Zn1 73.46(11) 2_557 2_557
O7 Zn2 O15 100.85(18) 1_565 2_667
O7 Zn2 O13 111.47(17) 1_565 .
O15 Zn2 O13 92.33(17) 2_667 .
O7 Zn2 O16 104.26(19) 1_565 .
O15 Zn2 O16 154.22(18) 2_667 .
O13 Zn2 O16 83.91(17) . .
O7 Zn2 O14 94.79(17) 1_565 2_667
O15 Zn2 O14 85.49(16) 2_667 2_667
O13 Zn2 O14 153.55(16) . 2_667
O16 Zn2 O14 86.71(17) . 2_667
O7 Zn2 Zn2 165.64(13) 1_565 2_667
O15 Zn2 Zn2 71.03(12) 2_667 2_667
O13 Zn2 Zn2 81.22(12) . 2_667
O16 Zn2 Zn2 83.20(13) . 2_667
O14 Zn2 Zn2 73.14(12) 2_667 2_667
C21 O6 Zn1 133.1(4) . 2_557
C8 O2 Zn1 139.2(4) . 2_557
C42 O16 Zn2 119.5(4) . .
C29 O13 Zn2 124.9(4) . .
C21 O5 Zn1 124.3(4) . .
C8 O1 Zn1 118.1(4) . .
C22 O9 Zn1 121.3(4) . .
C13 N1 C9 118.2(5) . .
C29 O14 Zn2 133.1(4) . 2_667
C18 O7 Zn2 122.6(4) . 1_545
C28 C27 C26 120.1(5) . .
C28 C27 C29 118.7(4) . .
C26 C27 C29 120.9(4) . .
C34 N2 C30 118.4(5) . .
C16 C17 C19 118.4(5) . .
C16 C17 C18 120.8(5) . .
C19 C17 C18 120.7(5) . .
C10 C11 C12 119.0(5) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C19 C20 C14 121.0(5) . .
C19 C20 C21 118.5(5) . .
C14 C20 C21 120.3(4) . .
C27 C28 C23 121.3(5) . .
C27 C28 H28 119.4 . .
C23 C28 H28 119.4 . .
C3 C5 C7 119.2(5) . .
C3 C5 C8 119.2(5) . .
C7 C5 C8 121.5(5) . .
C11 C12 C13 117.9(6) . .
C11 C12 H12 121.0 . .
C13 C12 H12 121.0 . .
C32 C31 C30 118.6(6) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
C6 C7 C5 118.0(6) . .
C6 C7 C9 119.1(5) . .
C5 C7 C9 123.0(5) . .
N2 C30 C31 122.3(5) . .
N2 C30 C26 115.3(5) . .
C31 C30 C26 122.3(5) . .
C39 O12 H12A 109.5 . .
N1 C9 C10 120.8(5) . .
N1 C9 C7 118.2(5) . .
C10 C9 C7 120.9(5) . .
C36 C35 C41 117.9(6) . .
C36 C35 C34 119.3(5) . .
C41 C35 C34 122.8(5) . .
N2 C34 C33 121.8(5) . .
N2 C34 C35 117.3(5) . .
C33 C34 C35 120.8(5) . .
C25 C26 C27 118.6(5) . .
C25 C26 C30 119.6(5) . .
C27 C26 C30 121.8(5) . .
C24 C23 C28 118.5(5) . .
C24 C23 C22 120.5(5) . .
C28 C23 C22 121.0(5) . .
C20 C19 C17 120.4(5) . .
C20 C19 H19 119.8 . .
C17 C19 H19 119.8 . .
N1 C13 C12 123.5(5) . .
N1 C13 C14 115.6(5) . .
C12 C13 C14 120.8(5) . .
C16 C15 C14 121.0(5) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C7 C6 C4 121.7(6) . .
C7 C6 H6 119.1 . .
C4 C6 H6 119.1 . .
C11 C10 C9 120.5(5) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C40 C41 C35 120.0(5) . .
C40 C41 C42 117.7(5) . .
C35 C41 C42 122.2(5) . .
C23 C24 C25 119.6(5) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C2 C3 C5 121.5(6) . .
C2 C3 H3 119.3 . .
C5 C3 H3 119.3 . .
C15 C14 C20 117.4(5) . .
C15 C14 C13 120.3(5) . .
C20 C14 C13 122.2(5) . .
C26 C25 C24 121.6(5) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C33 C32 C31 119.1(5) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C3 C2 C4 119.6(6) . .
C3 C2 C1 119.6(6) . .
C4 C2 C1 120.8(6) . .
C40 C38 C37 119.0(6) . .
C40 C38 C39 121.8(6) . .
C37 C38 C39 119.1(6) . .
O2 C8 O1 127.5(6) . .
O2 C8 C5 115.4(5) . .
O1 C8 C5 116.9(5) . .
O13 C29 O14 125.7(5) . .
O13 C29 C27 118.2(5) . .
O14 C29 C27 116.0(5) . .
O10 C22 O9 126.0(5) . .
O10 C22 C23 118.3(5) . .
O9 C22 C23 115.7(5) . .
C35 C36 C37 122.4(6) . .
C35 C36 H36 118.8 . .
C37 C36 H36 118.8 . .
C38 C40 C41 120.9(6) . .
C38 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
O6 C21 O5 126.0(5) . .
O6 C21 C20 117.4(5) . .
O5 C21 C20 116.5(5) . .
O3 C1 O4 123.8(7) . .
O3 C1 C2 120.7(7) . .
O4 C1 C2 115.5(7) . .
C36 C37 C38 119.6(6) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C32 C33 C34 119.8(5) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
O8 C18 O7 124.9(6) . .
O8 C18 C17 118.6(6) . .
O7 C18 C17 116.3(5) . .
C2 C4 C6 119.8(6) . .
C2 C4 H4 120.1 . .
C6 C4 H4 120.1 . .
O11 C39 O12 124.9(7) . .
O11 C39 C38 120.3(7) . .
O12 C39 C38 114.7(6) . .
C15 C16 C17 121.0(6) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O15 C42 1.237(7) .
O15 Zn2 2.030(4) 2_667
C42 O16 1.251(7) .
C42 C41 1.525(7) .
Zn1 O9 1.960(4) .
Zn1 O2 2.040(4) 2_557
Zn1 O5 2.045(4) .
Zn1 O1 2.056(5) .
Zn1 O6 2.100(4) 2_557
Zn1 Zn1 3.1334(15) 2_557
Zn2 O7 1.954(4) 1_565
Zn2 O15 2.030(4) 2_667
Zn2 O13 2.046(4) .
Zn2 O16 2.061(4) .
Zn2 O14 2.082(4) 2_667
Zn2 Zn2 3.1248(17) 2_667
O6 C21 1.230(7) .
O6 Zn1 2.100(4) 2_557
O2 C8 1.223(7) .
O2 Zn1 2.040(4) 2_557
O13 C29 1.239(7) .
O5 C21 1.285(7) .
O1 C8 1.259(7) .
O9 C22 1.258(7) .
N1 C13 1.345(7) .
N1 C9 1.353(7) .
O14 C29 1.256(7) .
O14 Zn2 2.082(4) 2_667
O7 C18 1.253(7) .
O7 Zn2 1.954(4) 1_545
C27 C28 1.386(7) .
C27 C26 1.387(7) .
C27 C29 1.506(7) .
N2 C34 1.348(7) .
N2 C30 1.360(7) .
C17 C16 1.388(9) .
C17 C19 1.403(8) .
C17 C18 1.506(8) .
C11 C10 1.372(8) .
C11 C12 1.384(8) .
C11 H11 0.9300 .
C20 C19 1.375(7) .
C20 C14 1.403(7) .
C20 C21 1.501(7) .
C28 C23 1.393(7) .
C28 H28 0.9300 .
C5 C3 1.395(8) .
C5 C7 1.432(8) .
C5 C8 1.505(8) .
C12 C13 1.385(7) .
C12 H12 0.9300 .
C31 C32 1.388(8) .
C31 C30 1.394(8) .
C31 H31 0.9300 .
C7 C6 1.378(9) .
C7 C9 1.476(8) .
C30 C26 1.483(7) .
O12 C39 1.299(10) .
O12 H12A 0.8200 .
C9 C10 1.386(8) .
C35 C36 1.370(8) .
C35 C41 1.399(8) .
C35 C34 1.492(8) .
C34 C33 1.389(8) .
C26 C25 1.383(7) .
O10 C22 1.239(8) .
O3 C1 1.227(9) .
C23 C24 1.390(8) .
C23 C22 1.512(7) .
C19 H19 0.9300 .
C13 C14 1.481(7) .
C15 C16 1.372(9) .
C15 C14 1.402(7) .
C15 H15 0.9300 .
C6 C4 1.398(10) .
C6 H6 0.9300 .
C10 H10 0.9300 .
O4 C1 1.272(10) .
C41 C40 1.393(8) .
C24 C25 1.394(8) .
C24 H24 0.9300 .
C3 C2 1.368(9) .
C3 H3 0.9300 .
C25 H25 0.9300 .
C32 C33 1.379(9) .
C32 H32 0.9300 .
C2 C4 1.390(9) .
C2 C1 1.504(9) .
C38 C40 1.379(9) .
C38 C37 1.387(9) .
C38 C39 1.504(9) .
C36 C37 1.381(10) .
C36 H36 0.9300 .
O11 C39 1.221(9) .
O8 C18 1.232(8) .
C40 H40 0.9300 .
C37 H37 0.9300 .
C33 H33 0.9300 .
C4 H4 0.9300 .
C16 H16 0.9300 .
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
Zn2 O15 C42 O16 14.6(9) 2_667 . . .
Zn2 O15 C42 C41 -169.1(4) 2_667 . . .
O15 C42 O16 Zn2 -12.6(7) . . . .
C41 C42 O16 Zn2 171.2(3) . . . .
O7 Zn2 O16 C42 173.4(4) 1_565 . . .
O15 Zn2 O16 C42 6.8(6) 2_667 . . .
O13 Zn2 O16 C42 -75.9(4) . . . .
O14 Zn2 O16 C42 79.3(4) 2_667 . . .
Zn2 Zn2 O16 C42 5.9(4) 2_667 . . .
O7 Zn2 O13 C29 -169.9(4) 1_565 . . .
O15 Zn2 O13 C29 -67.3(5) 2_667 . . .
O16 Zn2 O13 C29 87.2(5) . . . .
O14 Zn2 O13 C29 17.3(7) 2_667 . . .
Zn2 Zn2 O13 C29 3.1(4) 2_667 . . .
O9 Zn1 O5 C21 168.8(5) . . . .
O2 Zn1 O5 C21 66.1(5) 2_557 . . .
O1 Zn1 O5 C21 -88.2(5) . . . .
O6 Zn1 O5 C21 -17.2(8) 2_557 . . .
Zn1 Zn1 O5 C21 -3.4(5) 2_557 . . .
O9 Zn1 O1 C8 -172.3(4) . . . .
O2 Zn1 O1 C8 -5.3(7) 2_557 . . .
O5 Zn1 O1 C8 76.8(4) . . . .
O6 Zn1 O1 C8 -78.8(4) 2_557 . . .
Zn1 Zn1 O1 C8 -5.2(4) 2_557 . . .
O2 Zn1 O9 C22 65.5(5) 2_557 . . .
O5 Zn1 O9 C22 -31.0(6) . . . .
O1 Zn1 O9 C22 -120.2(5) . . . .
O6 Zn1 O9 C22 151.6(5) 2_557 . . .
Zn1 Zn1 O9 C22 117.9(6) 2_557 . . .
C26 C27 C28 C23 5.3(9) . . . .
C29 C27 C28 C23 -168.7(6) . . . .
C10 C11 C12 C13 -1.8(8) . . . .
C3 C5 C7 C6 -4.4(9) . . . .
C8 C5 C7 C6 171.4(6) . . . .
C3 C5 C7 C9 176.9(6) . . . .
C8 C5 C7 C9 -7.2(9) . . . .
C34 N2 C30 C31 -1.4(8) . . . .
C34 N2 C30 C26 -177.8(5) . . . .
C32 C31 C30 N2 0.0(8) . . . .
C32 C31 C30 C26 176.1(5) . . . .
C13 N1 C9 C10 -1.6(8) . . . .
C13 N1 C9 C7 -178.0(5) . . . .
C6 C7 C9 N1 133.5(6) . . . .
C5 C7 C9 N1 -47.9(8) . . . .
C6 C7 C9 C10 -42.9(9) . . . .
C5 C7 C9 C10 135.7(6) . . . .
C30 N2 C34 C33 2.4(8) . . . .
C30 N2 C34 C35 178.9(5) . . . .
C36 C35 C34 N2 -128.6(6) . . . .
C41 C35 C34 N2 49.8(8) . . . .
C36 C35 C34 C33 47.9(9) . . . .
C41 C35 C34 C33 -133.7(6) . . . .
C28 C27 C26 C25 -6.3(9) . . . .
C29 C27 C26 C25 167.6(6) . . . .
C28 C27 C26 C30 172.3(6) . . . .
C29 C27 C26 C30 -13.8(9) . . . .
N2 C30 C26 C25 132.7(6) . . . .
C31 C30 C26 C25 -43.6(8) . . . .
N2 C30 C26 C27 -45.8(8) . . . .
C31 C30 C26 C27 137.8(6) . . . .
C27 C28 C23 C24 0.4(10) . . . .
C27 C28 C23 C22 178.8(6) . . . .
C14 C20 C19 C17 -6.3(9) . . . .
C21 C20 C19 C17 167.8(6) . . . .
C16 C17 C19 C20 -1.7(10) . . . .
C18 C17 C19 C20 -178.6(6) . . . .
C9 N1 C13 C12 0.6(8) . . . .
C9 N1 C13 C14 177.5(5) . . . .
C11 C12 C13 N1 1.1(9) . . . .
C11 C12 C13 C14 -175.6(5) . . . .
C5 C7 C6 C4 0.6(11) . . . .
C9 C7 C6 C4 179.3(7) . . . .
C12 C11 C10 C9 0.8(9) . . . .
N1 C9 C10 C11 0.9(9) . . . .
C7 C9 C10 C11 177.2(6) . . . .
C36 C35 C41 C40 1.6(9) . . . .
C34 C35 C41 C40 -176.9(5) . . . .
C36 C35 C41 C42 -174.0(6) . . . .
C34 C35 C41 C42 7.5(9) . . . .
O15 C42 C41 C40 -130.3(6) . . . .
O16 C42 C41 C40 46.3(7) . . . .
O15 C42 C41 C35 45.4(7) . . . .
O16 C42 C41 C35 -138.0(6) . . . .
C28 C23 C24 C25 -4.9(10) . . . .
C22 C23 C24 C25 176.7(6) . . . .
C7 C5 C3 C2 6.5(10) . . . .
C8 C5 C3 C2 -169.5(6) . . . .
C16 C15 C14 C20 -6.4(10) . . . .
C16 C15 C14 C13 175.8(6) . . . .
C19 C20 C14 C15 10.3(9) . . . .
C21 C20 C14 C15 -163.7(6) . . . .
C19 C20 C14 C13 -172.0(6) . . . .
C21 C20 C14 C13 14.0(9) . . . .
N1 C13 C14 C15 -137.2(6) . . . .
C12 C13 C14 C15 39.7(9) . . . .
N1 C13 C14 C20 45.1(8) . . . .
C12 C13 C14 C20 -138.0(6) . . . .
C27 C26 C25 C24 1.7(10) . . . .
C30 C26 C25 C24 -176.8(6) . . . .
C23 C24 C25 C26 3.9(11) . . . .
C30 C31 C32 C33 0.5(9) . . . .
C5 C3 C2 C4 -4.6(11) . . . .
C5 C3 C2 C1 175.8(6) . . . .
Zn1 O2 C8 O1 -14.6(9) 2_557 . . .
Zn1 O2 C8 C5 170.8(4) 2_557 . . .
Zn1 O1 C8 O2 11.8(7) . . . .
Zn1 O1 C8 C5 -173.7(4) . . . .
C3 C5 C8 O2 128.5(6) . . . .
C7 C5 C8 O2 -47.3(7) . . . .
C3 C5 C8 O1 -46.6(7) . . . .
C7 C5 C8 O1 137.5(6) . . . .
Zn2 O13 C29 O14 6.0(8) . . . .
Zn2 O13 C29 C27 -177.9(3) . . . .
Zn2 O14 C29 O13 -18.7(8) 2_667 . . .
Zn2 O14 C29 C27 165.1(3) 2_667 . . .
C28 C27 C29 O13 -48.8(8) . . . .
C26 C27 C29 O13 137.2(6) . . . .
C28 C27 C29 O14 127.6(6) . . . .
C26 C27 C29 O14 -46.3(8) . . . .
Zn1 O9 C22 O10 15.6(11) . . . .
Zn1 O9 C22 C23 -161.6(4) . . . .
C24 C23 C22 O10 11.6(11) . . . .
C28 C23 C22 O10 -166.8(7) . . . .
C24 C23 C22 O9 -171.0(7) . . . .
C28 C23 C22 O9 10.6(10) . . . .
C41 C35 C36 C37 1.1(11) . . . .
C34 C35 C36 C37 179.6(7) . . . .
C37 C38 C40 C41 0.8(11) . . . .
C39 C38 C40 C41 -174.8(7) . . . .
C35 C41 C40 C38 -2.5(9) . . . .
C42 C41 C40 C38 173.3(6) . . . .
Zn1 O6 C21 O5 17.2(10) 2_557 . . .
Zn1 O6 C21 C20 -164.8(4) 2_557 . . .
Zn1 O5 C21 O6 -5.1(9) . . . .
Zn1 O5 C21 C20 176.8(4) . . . .
C19 C20 C21 O6 -127.8(6) . . . .
C14 C20 C21 O6 46.3(8) . . . .
C19 C20 C21 O5 50.4(8) . . . .
C14 C20 C21 O5 -135.4(6) . . . .
C3 C2 C1 O3 12.8(12) . . . .
C4 C2 C1 O3 -166.9(8) . . . .
C3 C2 C1 O4 -168.2(8) . . . .
C4 C2 C1 O4 12.2(12) . . . .
C35 C36 C37 C38 -2.8(13) . . . .
C40 C38 C37 C36 1.8(12) . . . .
C39 C38 C37 C36 177.5(7) . . . .
C31 C32 C33 C34 0.5(9) . . . .
N2 C34 C33 C32 -2.0(9) . . . .
C35 C34 C33 C32 -178.3(5) . . . .
Zn2 O7 C18 O8 -14.0(11) 1_545 . . .
Zn2 O7 C18 C17 161.9(5) 1_545 . . .
C16 C17 C18 O8 -9.4(12) . . . .
C19 C17 C18 O8 167.4(8) . . . .
C16 C17 C18 O7 174.5(7) . . . .
C19 C17 C18 O7 -8.7(10) . . . .
C3 C2 C4 C6 0.6(12) . . . .
C1 C2 C4 C6 -179.8(7) . . . .
C7 C6 C4 C2 1.4(12) . . . .
C40 C38 C39 O11 166.7(9) . . . .
C37 C38 C39 O11 -8.8(13) . . . .
C40 C38 C39 O12 -17.1(11) . . . .
C37 C38 C39 O12 167.3(8) . . . .
C14 C15 C16 C17 -1.5(12) . . . .
C19 C17 C16 C15 5.6(11) . . . .
C18 C17 C16 C15 -177.5(7) . . . .
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 0.009 0.500 1218.1 581.4
