#------------------------------------------------------------------------------
#$Date: 2018-10-30 01:18:42 +0200 (Tue, 30 Oct 2018) $
#$Revision: 211695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/01/1550138.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_1550138
loop_
_publ_author_name
'Ding, Bowen'
'Hua, Carol'
'Kepert, Cameron J.'
'D'Alessandro, Deanna Michelle'
_publ_section_title
;
 Influence of Structure-Activity Relationships on Through-Space
 Intervalence Charge Transfer in Metal-Organic Frameworks with Cofacial
 Redox-Active Units
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC01128A
_journal_year                    2019
_chemical_formula_sum            'C64 H36 N8 O8 S4 Se2 Zn2'
_chemical_formula_weight         1461.91
_chemical_name_common            ZnSDCTzTz
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-15 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.811(5)
_cell_length_b                   18.453(4)
_cell_length_c                   15.943(3)
_cell_measurement_reflns_used    55004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1
_cell_volume                     7593(3)
_computing_cell_refinement       'XDS(Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS(Kabsch, 1993)'
_computing_molecular_graphics    'WinGX (Farrugia 2012)'
_computing_publication_material  'WinGX (Farrugia 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Shedrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            142509
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.849
_diffrn_reflns_theta_min         0.789
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         21132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13605
_reflns_number_total             21132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc01128a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1550138
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.35700(2) 0.32296(2) 0.50201(2) 0.02420(8) Uani 1 1 d . . . . .
Se02 Se 0.36477(2) 0.68005(2) 0.99494(2) 0.02524(9) Uani 1 1 d . . . . .
Zn3 Zn 0.38267(2) 0.56290(2) 0.64588(2) 0.01908(8) Uani 1 1 d . . . . .
Zn4 Zn 0.34725(2) 0.43714(2) 0.85280(2) 0.02029(9) Uani 1 1 d . . . . .
O008 O 0.34760(9) 0.54260(12) 0.89029(14) 0.0245(5) Uani 1 1 d . . . . .
O006 O 0.38036(10) 0.45763(12) 0.60720(14) 0.0248(5) Uani 1 1 d . . . . .
O002 O 0.38627(10) 0.89700(12) 1.02139(15) 0.0289(5) Uani 1 1 d . . . . .
O007 O 0.38286(10) 0.58250(12) 0.77220(14) 0.0257(5) Uani 1 1 d . . . . .
O005 O 0.34477(10) 0.41975(12) 0.72652(14) 0.0267(5) Uani 1 1 d . . . . .
O003 O 0.34496(10) 0.10454(12) 0.47516(15) 0.0289(5) Uani 1 1 d . . . . .
O001 O 0.37947(10) 0.81096(13) 1.11655(14) 0.0300(5) Uani 1 1 d . . . . .
O004 O 0.34919(11) 0.19196(13) 0.37994(14) 0.0308(5) Uani 1 1 d . . . . .
N001 N -0.57037(11) 0.43328(14) 0.84890(16) 0.0224(5) Uani 1 1 d . . . . .
N003 N 0.46487(11) 0.56052(14) 0.65763(16) 0.0228(5) Uani 1 1 d . . . . .
N004 N 1.29967(12) 0.56956(15) 0.64397(18) 0.0264(6) Uani 1 1 d . . . . .
N002 N 0.26461(12) 0.43860(16) 0.84439(18) 0.0271(6) Uani 1 1 d . . . . .
C051 C 0.36617(12) 0.59130(16) 0.84446(19) 0.0205(6) Uani 1 1 d . . . . .
C029 C 0.65934(13) 0.62093(19) 0.6986(2) 0.0249(6) Uani 1 1 d . . . . .
H62B H 0.6410 0.6601 0.7196 0.030 Uiso 1 1 calc R U . . .
C049 C 0.35308(13) 0.33737(17) 0.61740(19) 0.0220(6) Uani 1 1 d . . . . .
C006 C -0.40344(13) 0.43476(17) 0.83878(19) 0.0232(6) Uani 1 1 d . . . . .
C050 C 0.35998(13) 0.41008(16) 0.65320(19) 0.0217(6) Uani 1 1 d . . . . .
C052 C 0.37175(13) 0.66523(18) 0.87993(19) 0.0238(6) Uani 1 1 d . . . . .
C007 C -0.37669(14) 0.37634(19) 0.8047(2) 0.0274(7) Uani 1 1 d . . . . .
H00X H -0.3952 0.3374 0.7826 0.033 Uiso 1 1 calc R U . . .
C028 C 0.63212(13) 0.56111(17) 0.66668(19) 0.0228(6) Uani 1 1 d . . . . .
C027 C 0.57488(13) 0.56072(17) 0.66449(19) 0.0231(6) Uani 1 1 d . . . . .
C023 C 0.49195(13) 0.60605(18) 0.7081(2) 0.0255(7) Uani 1 1 d . . . . .
H010 H 0.4735 0.6382 0.7413 0.031 Uiso 1 1 calc R U . . .
C054 C 0.38635(14) 0.78917(18) 0.8895(2) 0.0278(7) Uani 1 1 d . . . . .
H011 H 0.3933 0.8350 0.8681 0.033 Uiso 1 1 calc R U . . .
C056 C 0.38162(13) 0.83091(18) 1.0420(2) 0.0250(6) Uani 1 1 d . . . . .
C005 C -0.46078(13) 0.43425(17) 0.84152(19) 0.0224(6) Uani 1 1 d . . . . .
C010 C -0.32301(15) 0.3752(2) 0.8030(2) 0.0309(7) Uani 1 1 d . . . . .
H014 H -0.3059 0.3365 0.7783 0.037 Uiso 1 1 calc R U . . .
C004 C -0.49100(14) 0.38455(19) 0.7962(2) 0.0275(7) Uani 1 1 d . . . . .
H015 H -0.4752 0.3507 0.7618 0.033 Uiso 1 1 calc R U . . .
C045 C 0.34725(14) 0.17106(18) 0.4542(2) 0.0267(7) Uani 1 1 d . . . . .
C026 C 0.54689(13) 0.51375(18) 0.6117(2) 0.0256(7) Uani 1 1 d . . . . .
H017 H 0.5643 0.4815 0.5773 0.031 Uiso 1 1 calc R U . . .
C002 C -0.54452(14) 0.38557(18) 0.8023(2) 0.0270(7) Uani 1 1 d . . . . .
H018 H -0.5635 0.3512 0.7723 0.032 Uiso 1 1 calc R U . . .
C046 C 0.34774(14) 0.22418(17) 0.5239(2) 0.0241(6) Uani 1 1 d . . . . .
C008 C -0.37434(14) 0.49091(19) 0.8752(2) 0.0276(7) Uani 1 1 d . . . . .
H01A H -0.3913 0.5296 0.9003 0.033 Uiso 1 1 calc R U . . .
C055 C 0.37885(14) 0.77720(17) 0.9730(2) 0.0247(6) Uani 1 1 d . . . . .
C053 C 0.38284(15) 0.72701(18) 0.8378(2) 0.0268(7) Uani 1 1 d . . . . .
H01C H 0.3877 0.7284 0.7801 0.032 Uiso 1 1 calc R U . . .
C024 C 0.49316(13) 0.51529(18) 0.61078(19) 0.0245(7) Uani 1 1 d . . . . .
H01D H 0.4757 0.4830 0.5756 0.029 Uiso 1 1 calc R U . . .
C047 C 0.34257(15) 0.21179(17) 0.6078(2) 0.0284(7) Uani 1 1 d . . . . .
H01E H 0.3379 0.1655 0.6296 0.034 Uiso 1 1 calc R U . . .
C030 C 0.66050(14) 0.5031(2) 0.6342(2) 0.0292(7) Uani 1 1 d . . . . .
H01F H 0.6432 0.4633 0.6116 0.035 Uiso 1 1 calc R U . . .
C025 C 0.54525(14) 0.60773(19) 0.7134(2) 0.0270(7) Uani 1 1 d . . . . .
H01G H 0.5617 0.6402 0.7497 0.032 Uiso 1 1 calc R U . . .
C009 C -0.32122(14) 0.48966(19) 0.8744(2) 0.0295(7) Uani 1 1 d . . . . .
H01H H -0.3028 0.5279 0.8983 0.035 Uiso 1 1 calc R U . . .
C033 C 0.74139(14) 0.5640(2) 0.6685(2) 0.0303(7) Uani 1 1 d . . . . .
C003 C -0.48827(14) 0.48354(18) 0.8910(2) 0.0273(7) Uani 1 1 d . . . . .
H01J H -0.4705 0.5183 0.9224 0.033 Uiso 1 1 calc R U . . .
C048 C 0.34485(15) 0.27423(17) 0.6594(2) 0.0272(7) Uani 1 1 d . . . . .
H01K H 0.3410 0.2723 0.7172 0.033 Uiso 1 1 calc R U . . .
C011 C -0.29439(14) 0.43245(19) 0.8386(2) 0.0282(7) Uani 1 1 d . . . . .
C031 C 0.71288(14) 0.6231(2) 0.6997(2) 0.0318(8) Uani 1 1 d . . . . .
H01M H 0.7301 0.6635 0.7210 0.038 Uiso 1 1 calc R U . . .
C001 C -0.54111(14) 0.48049(18) 0.8929(2) 0.0273(7) Uani 1 1 d . . . . .
H01N H -0.5580 0.5134 0.9271 0.033 Uiso 1 1 calc R U . . .
C032 C 0.71346(14) 0.5047(2) 0.6356(2) 0.0313(7) Uani 1 1 d . . . . .
H01O H 0.7316 0.4655 0.6142 0.038 Uiso 1 1 calc R U . . .
C01A C -0.23773(14) 0.4327(2) 0.8378(2) 0.0309(7) Uani 1 1 d . . . . .
C02A C 0.79789(14) 0.5652(2) 0.6677(2) 0.0341(8) Uani 1 1 d . . . . .
C018 C 0.15568(15) 0.4411(2) 0.8394(3) 0.0363(8) Uani 1 1 d . . . . .
C021 C 0.23813(16) 0.4763(2) 0.8994(2) 0.0385(9) Uani 1 1 d . . . . .
H01S H 0.2564 0.5019 0.9405 0.046 Uiso 1 1 calc R U . . .
C044 C 1.27134(15) 0.5279(2) 0.5917(2) 0.0343(8) Uani 1 1 d . . . . .
H01T H 1.2887 0.4984 0.5541 0.041 Uiso 1 1 calc R U . . .
C043 C 1.27389(15) 0.6110(2) 0.6974(3) 0.0384(9) Uani 1 1 d . . . . .
H01U H 1.2927 0.6411 0.7336 0.046 Uiso 1 1 calc R U . . .
C022 C 0.23726(16) 0.4015(2) 0.7864(3) 0.0418(10) Uani 1 1 d . . . . .
H01V H 0.2552 0.3740 0.7475 0.050 Uiso 1 1 calc R U . . .
C019 C 0.18436(16) 0.4798(2) 0.8992(3) 0.0406(9) Uani 1 1 d . . . . .
H01W H 0.1675 0.5079 0.9388 0.049 Uiso 1 1 calc R U . . .
C042 C 1.21808(17) 0.5265(2) 0.5906(3) 0.0439(10) Uani 1 1 d . . . . .
H01X H 1.2003 0.4976 0.5520 0.053 Uiso 1 1 calc R U . . .
C041 C 1.22016(17) 0.6115(3) 0.7015(3) 0.0465(11) Uani 1 1 d . . . . .
H01Y H 1.2038 0.6408 0.7404 0.056 Uiso 1 1 calc R U . . .
C017 C 0.09882(16) 0.4420(3) 0.8383(3) 0.0428(10) Uani 1 1 d . . . . .
C020 C 0.18401(17) 0.4019(3) 0.7815(3) 0.0471(11) Uani 1 1 d . . . . .
H020 H 0.1669 0.3759 0.7395 0.057 Uiso 1 1 calc R U . . .
C040 C 1.19089(16) 0.5682(3) 0.6476(3) 0.0438(10) Uani 1 1 d . . . . .
C012 C -0.01070(17) 0.4405(3) 0.8385(3) 0.0484(11) Uani 1 1 d . . . . .
C01D C -0.06762(18) 0.4388(3) 0.8383(3) 0.0512(12) Uani 1 1 d . . . . .
C039 C 1.13383(17) 0.5682(3) 0.6512(3) 0.0548(13) Uani 1 1 d . . . . .
C01B C -0.15446(19) 0.4673(3) 0.8593(3) 0.0455(10) Uani 1 1 d . . . . .
C015 C 0.07082(18) 0.4965(3) 0.8759(4) 0.0575(13) Uani 1 1 d . . . . .
H026 H 0.0885 0.5347 0.9012 0.069 Uiso 1 1 calc R U . . .
C02B C 0.8844(2) 0.5975(3) 0.6836(3) 0.0601(14) Uani 1 1 d . . . . .
C016 C 0.07059(18) 0.3867(3) 0.7998(4) 0.0712(18) Uani 1 1 d . . . . .
H029 H 0.0882 0.3494 0.7734 0.085 Uiso 1 1 calc R U . . .
C02C C 0.8818(2) 0.5333(3) 0.6435(3) 0.0534(12) Uani 1 1 d . . . . .
C01C C -0.1508(2) 0.4040(3) 0.8187(3) 0.0584(13) Uani 1 1 d . . . . .
C034 C 1.02489(19) 0.5679(4) 0.6557(4) 0.0644(15) Uani 1 1 d . . . . .
C02D C 0.9678(2) 0.5659(4) 0.6597(4) 0.0657(16) Uani 1 1 d . . . . .
C013 C 0.01678(19) 0.4960(3) 0.8771(4) 0.0613(14) Uani 1 1 d . . . . .
H02F H -0.0008 0.5331 0.9040 0.074 Uiso 1 1 calc R U . . .
C038 C 1.1055(2) 0.5106(3) 0.6195(4) 0.0685(16) Uani 1 1 d . . . . .
H02G H 1.1225 0.4714 0.5958 0.082 Uiso 1 1 calc R U . . .
C037 C 1.1069(2) 0.6258(4) 0.6843(5) 0.081(2) Uani 1 1 d . . . . .
H02I H 1.1252 0.6652 0.7060 0.097 Uiso 1 1 calc R U . . .
C035 C 1.0527(2) 0.6261(4) 0.6860(5) 0.086(2) Uani 1 1 d . . . . .
H02J H 1.0354 0.6660 0.7077 0.103 Uiso 1 1 calc R U . . .
C014 C 0.01705(19) 0.3859(4) 0.7996(4) 0.077(2) Uani 1 1 d . . . . .
H02K H -0.0006 0.3483 0.7731 0.092 Uiso 1 1 calc R U . . .
C036 C 1.0515(2) 0.5108(4) 0.6228(4) 0.0704(17) Uani 1 1 d . . . . .
H02L H 1.0331 0.4711 0.6021 0.085 Uiso 1 1 calc R U . . .
N1A N -0.0950(3) 0.3915(5) 0.8101(5) 0.055(2) Uani 0.624(5) 1 d . . P A 1
N2A N -0.2089(5) 0.4829(5) 0.8727(8) 0.034(2) Uani 0.624(5) 1 d . . P A 1
S1A S -0.10180(7) 0.51334(14) 0.88961(14) 0.0412(6) Uani 0.624(5) 1 d . . P A 1
S2A S -0.20199(8) 0.36170(16) 0.79222(18) 0.0583(8) Uani 0.624(5) 1 d . . P A 1
S1B S -0.10304(13) 0.3570(2) 0.7889(3) 0.0519(11) Uani 0.376(5) 1 d . . P A 2
S2B S -0.2040(2) 0.5082(3) 0.8787(4) 0.0376(11) Uani 0.376(5) 1 d . . P A 2
N1B N -0.0977(4) 0.4808(6) 0.8636(7) 0.036(2) Uani 0.376(5) 1 d . . P A 2
N21B N -0.2107(5) 0.3821(8) 0.8053(9) 0.044(3) Uiso 0.376(5) 1 d . . P A 2
S4A S 0.93342(8) 0.48861(19) 0.60867(18) 0.0594(8) Uani 0.575(5) 1 d . . P B 3
S3A S 0.83485(16) 0.6354(3) 0.7127(3) 0.0464(8) Uani 0.575(5) 1 d . . P B 3
N3A N 0.8276(3) 0.5174(5) 0.6274(5) 0.048(2) Uiso 0.575(5) 1 d . . P B 3
N4A N 0.9411(3) 0.6105(5) 0.6891(6) 0.0494(18) Uani 0.575(5) 1 d . . P B 3
S3B S 0.83078(12) 0.4924(2) 0.62843(19) 0.0420(8) Uiso 0.425(5) 1 d . . P B 4
S4B S 0.93254(11) 0.6482(2) 0.7132(2) 0.0509(9) Uani 0.425(5) 1 d . . P B 4
N4B N 0.9390(4) 0.5233(6) 0.6378(8) 0.049(2) Uani 0.425(5) 1 d . . P B 4
N3B N 0.8236(7) 0.6199(13) 0.6998(14) 0.049(4) Uani 0.425(5) 1 d . . P B 4
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'
S S 0.1246 0.1234 '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'
Se Se -0.0929 2.2259 '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
C049 Se01 C046 86.89(13) . .
C055 Se02 C052 86.24(14) . .
O006 Zn3 O007 117.76(9) . .
O006 Zn3 O002 92.92(9) . 4_575
O007 Zn3 O002 149.28(9) . 4_575
O006 Zn3 N003 91.79(10) . .
O007 Zn3 N003 86.00(11) . .
O002 Zn3 N003 91.78(10) 4_575 .
O006 Zn3 N004 91.49(10) . 1_455
O007 Zn3 N004 89.46(11) . 1_455
O002 Zn3 N004 91.45(11) 4_575 1_455
N003 Zn3 N004 175.27(10) . 1_455
O006 Zn3 O001 150.86(9) . 4_575
O007 Zn3 O001 91.15(9) . 4_575
O002 Zn3 O001 58.40(9) 4_575 4_575
N003 Zn3 O001 93.96(10) . 4_575
N004 Zn3 O001 84.81(10) 1_455 4_575
O006 Zn3 C056 122.17(10) . 4_575
O007 Zn3 C056 120.03(10) . 4_575
O002 Zn3 C056 29.52(10) 4_575 4_575
N003 Zn3 C056 94.18(11) . 4_575
N004 Zn3 C056 86.95(11) 1_455 4_575
O001 Zn3 C056 28.91(9) 4_575 4_575
O008 Zn4 O005 116.13(9) . .
O008 Zn4 O003 94.44(9) . 4_566
O005 Zn4 O003 149.25(10) . 4_566
O008 Zn4 N001 92.34(10) . 1_655
O005 Zn4 N001 88.95(11) . 1_655
O003 Zn4 N001 93.31(11) 4_566 1_655
O008 Zn4 N002 90.35(11) . .
O005 Zn4 N002 85.66(11) . .
O003 Zn4 N002 91.15(11) 4_566 .
N001 Zn4 N002 174.60(11) 1_655 .
O008 Zn4 O004 152.62(9) . 4_566
O005 Zn4 O004 91.25(9) . 4_566
O003 Zn4 O004 58.28(9) 4_566 4_566
N001 Zn4 O004 87.40(10) 1_655 4_566
N002 Zn4 O004 92.37(10) . 4_566
O008 Zn4 C045 123.92(10) . 4_566
O005 Zn4 C045 119.93(10) . 4_566
O003 Zn4 C045 29.53(10) 4_566 4_566
N001 Zn4 C045 90.14(11) 1_655 4_566
N002 Zn4 C045 92.25(11) . 4_566
O004 Zn4 C045 28.75(9) 4_566 4_566
C051 O008 Zn4 120.8(2) . .
C050 O006 Zn3 119.8(2) . .
C056 O002 Zn3 95.0(2) . 4_576
C051 O007 Zn3 159.5(2) . .
C050 O005 Zn4 159.9(2) . .
C045 O003 Zn4 96.2(2) . 4_565
C056 O001 Zn3 84.05(19) . 4_576
C045 O004 Zn4 82.21(19) . 4_565
C002 N001 C001 115.8(3) . .
C002 N001 Zn4 123.1(2) . 1_455
C001 N001 Zn4 121.1(2) . 1_455
C024 N003 C023 115.9(3) . .
C024 N003 Zn3 120.9(2) . .
C023 N003 Zn3 123.1(2) . .
C043 N004 C044 117.0(3) . .
C043 N004 Zn3 122.2(2) . 1_655
C044 N004 Zn3 120.7(3) . 1_655
C021 N002 C022 117.1(3) . .
C021 N002 Zn4 119.5(3) . .
C022 N002 Zn4 123.4(3) . .
O007 C051 O008 125.7(3) . .
O007 C051 C052 116.1(3) . .
O008 C051 C052 118.1(3) . .
C031 C029 C028 121.5(3) . .
C031 C029 H62B 119.2 . .
C028 C029 H62B 119.2 . .
C048 C049 C050 127.6(3) . .
C048 C049 Se01 112.0(2) . .
C050 C049 Se01 120.4(2) . .
C007 C006 C008 117.9(3) . .
C007 C006 C005 120.5(3) . .
C008 C006 C005 121.5(3) . .
O005 C050 O006 125.6(3) . .
O005 C050 C049 117.1(3) . .
O006 C050 C049 117.3(3) . .
C053 C052 C051 127.2(3) . .
C053 C052 Se02 112.9(2) . .
C051 C052 Se02 120.0(2) . .
C010 C007 C006 121.3(3) . .
C010 C007 H00X 119.3 . .
C006 C007 H00X 119.3 . .
C029 C028 C030 118.3(3) . .
C029 C028 C027 120.5(3) . .
C030 C028 C027 121.1(3) . .
C026 C027 C025 115.9(3) . .
C026 C027 C028 121.5(3) . .
C025 C027 C028 122.6(3) . .
N003 C023 C025 123.9(3) . .
N003 C023 H010 118.1 . .
C025 C023 H010 118.1 . .
C055 C054 C053 115.3(3) . .
C055 C054 H011 122.3 . .
C053 C054 H011 122.3 . .
O001 C056 O002 122.4(3) . .
O001 C056 C055 120.5(3) . .
O002 C056 C055 117.1(3) . .
O001 C056 Zn3 67.04(17) . 4_576
O002 C056 Zn3 55.45(16) . 4_576
C055 C056 Zn3 172.0(2) . 4_576
C004 C005 C003 115.6(3) . .
C004 C005 C006 122.6(3) . .
C003 C005 C006 121.8(3) . .
C007 C010 C011 120.1(3) . .
C007 C010 H014 120.0 . .
C011 C010 H014 120.0 . .
C002 C004 C005 120.2(3) . .
C002 C004 H015 119.9 . .
C005 C004 H015 119.9 . .
O004 C045 O003 123.3(3) . .
O004 C045 C046 120.5(3) . .
O003 C045 C046 116.2(3) . .
O004 C045 Zn4 69.04(18) . 4_565
O003 C045 Zn4 54.30(16) . 4_565
C046 C045 Zn4 170.4(2) . 4_565
C024 C026 C027 120.0(3) . .
C024 C026 H017 120.0 . .
C027 C026 H017 120.0 . .
N001 C002 C004 123.7(3) . .
N001 C002 H018 118.2 . .
C004 C002 H018 118.2 . .
C047 C046 C045 128.6(3) . .
C047 C046 Se01 111.1(2) . .
C045 C046 Se01 120.3(2) . .
C009 C008 C006 120.9(3) . .
C009 C008 H01A 119.6 . .
C006 C008 H01A 119.6 . .
C054 C055 C056 127.5(3) . .
C054 C055 Se02 111.7(2) . .
C056 C055 Se02 120.8(2) . .
C052 C053 C054 113.9(3) . .
C052 C053 H01C 123.1 . .
C054 C053 H01C 123.1 . .
N003 C024 C026 124.0(3) . .
N003 C024 H01D 118.0 . .
C026 C024 H01D 118.0 . .
C046 C047 C048 115.4(3) . .
C046 C047 H01E 122.3 . .
C048 C047 H01E 122.3 . .
C032 C030 C028 120.4(3) . .
C032 C030 H01F 119.8 . .
C028 C030 H01F 119.8 . .
C023 C025 C027 120.3(3) . .
C023 C025 H01G 119.8 . .
C027 C025 H01G 119.8 . .
C008 C009 C011 121.4(3) . .
C008 C009 H01H 119.3 . .
C011 C009 H01H 119.3 . .
C032 C033 C031 117.7(3) . .
C032 C033 C02A 121.0(3) . .
C031 C033 C02A 121.3(3) . .
C001 C003 C005 120.0(3) . .
C001 C003 H01J 120.0 . .
C005 C003 H01J 120.0 . .
C049 C048 C047 114.6(3) . .
C049 C048 H01K 122.7 . .
C047 C048 H01K 122.7 . .
C009 C011 C010 118.4(3) . .
C009 C011 C01A 120.4(3) . .
C010 C011 C01A 121.2(3) . .
C029 C031 C033 120.0(3) . .
C029 C031 H01M 120.0 . .
C033 C031 H01M 120.0 . .
N001 C001 C003 124.6(3) . .
N001 C001 H01N 117.7 . .
C003 C001 H01N 117.7 . .
C030 C032 C033 122.0(3) . .
C030 C032 H01O 119.0 . .
C033 C032 H01O 119.0 . .
N21B C01A C011 123.6(7) . .
N2A C01A C011 124.1(6) . .
N21B C01A S2B 117.2(7) . .
C011 C01A S2B 119.2(3) . .
N2A C01A S2A 113.8(6) . .
C011 C01A S2A 122.0(3) . .
N3B C02A C033 120.5(10) . .
N3A C02A C033 125.1(5) . .
N3B C02A S3B 119.9(10) . .
C033 C02A S3B 119.6(3) . .
N3A C02A S3A 111.8(5) . .
C033 C02A S3A 122.9(3) . .
C020 C018 C019 116.2(4) . .
C020 C018 C017 122.3(4) . .
C019 C018 C017 121.5(4) . .
N002 C021 C019 123.4(4) . .
N002 C021 H01S 118.3 . .
C019 C021 H01S 118.3 . .
N004 C044 C042 123.6(4) . .
N004 C044 H01T 118.2 . .
C042 C044 H01T 118.2 . .
N004 C043 C041 122.9(4) . .
N004 C043 H01U 118.6 . .
C041 C043 H01U 118.6 . .
N002 C022 C020 123.3(4) . .
N002 C022 H01V 118.3 . .
C020 C022 H01V 118.3 . .
C021 C019 C018 119.9(4) . .
C021 C019 H01W 120.1 . .
C018 C019 H01W 120.1 . .
C044 C042 C040 119.8(4) . .
C044 C042 H01X 120.1 . .
C040 C042 H01X 120.1 . .
C040 C041 C043 120.1(4) . .
C040 C041 H01Y 120.0 . .
C043 C041 H01Y 120.0 . .
C015 C017 C016 116.8(4) . .
C015 C017 C018 122.2(4) . .
C016 C017 C018 121.0(4) . .
C022 C020 C018 120.1(4) . .
C022 C020 H020 119.9 . .
C018 C020 H020 119.9 . .
C041 C040 C042 116.6(4) . .
C041 C040 C039 120.6(4) . .
C042 C040 C039 122.8(4) . .
C013 C012 C014 118.1(4) . .
C013 C012 C01D 121.5(5) . .
C014 C012 C01D 120.4(5) . .
N1B C01D C012 130.6(7) . .
N1A C01D C012 126.6(6) . .
N1A C01D S1A 115.3(5) . .
C012 C01D S1A 118.1(4) . .
N1B C01D S1B 110.3(6) . .
C012 C01D S1B 119.1(4) . .
C037 C039 C038 117.8(5) . .
C037 C039 C040 121.6(5) . .
C038 C039 C040 120.6(5) . .
C01C C01B N2A 108.6(5) . .
C01C C01B N1B 95.3(6) . .
C01C C01B S2B 126.7(5) . .
N1B C01B S2B 137.6(6) . .
C01C C01B S1A 121.4(4) . .
N2A C01B S1A 129.9(5) . .
C017 C015 C013 122.1(5) . .
C017 C015 H026 118.9 . .
C013 C015 H026 118.9 . .
C02C C02B N4A 102.3(6) . .
C02C C02B S3A 120.5(5) . .
N4A C02B S3A 137.2(6) . .
C02C C02B S4B 132.8(5) . .
C02C C02B N3B 104.7(8) . .
S4B C02B N3B 122.5(7) . .
C014 C016 C017 121.7(5) . .
C014 C016 H029 119.1 . .
C017 C016 H029 119.1 . .
C02B C02C N3A 107.7(6) . .
C02B C02C N4B 95.5(7) . .
C02B C02C S3B 123.0(5) . .
N4B C02C S3B 141.0(6) . .
C02B C02C S4A 123.9(5) . .
N3A C02C S4A 127.9(5) . .
C01B C01C N1A 105.0(6) . .
C01B C01C S2A 119.6(4) . .
N1A C01C S2A 135.4(5) . .
C01B C01C S1B 133.0(5) . .
C01B C01C N21B 102.1(7) . .
S1B C01C N21B 124.9(6) . .
C036 C034 C035 118.3(5) . .
C036 C034 C02D 120.3(6) . .
C035 C034 C02D 121.3(6) . .
N4B C02D C034 130.8(8) . .
N4A C02D C034 126.3(7) . .
N4A C02D S4A 115.6(5) . .
C034 C02D S4A 118.0(5) . .
N4B C02D S4B 111.3(7) . .
C034 C02D S4B 117.8(5) . .
C012 C013 C015 120.3(5) . .
C012 C013 H02F 119.9 . .
C015 C013 H02F 119.9 . .
C039 C038 C036 120.5(6) . .
C039 C038 H02G 119.8 . .
C036 C038 H02G 119.8 . .
C039 C037 C035 121.4(6) . .
C039 C037 H02I 119.3 . .
C035 C037 H02I 119.3 . .
C034 C035 C037 120.4(6) . .
C034 C035 H02J 119.8 . .
C037 C035 H02J 119.8 . .
C016 C014 C012 121.0(5) . .
C016 C014 H02K 119.5 . .
C012 C014 H02K 119.5 . .
C034 C036 C038 121.6(6) . .
C034 C036 H02L 119.2 . .
C038 C036 H02L 119.2 . .
C01D N1A C01C 114.9(7) . .
C01A N2A C01B 110.0(8) . .
C01B S1A C01D 83.4(3) . .
C01C S2A C01A 87.9(2) . .
C01C S1B C01D 79.4(3) . .
C01B S2B C01A 86.8(3) . .
C01D N1B C01B 122.0(9) . .
C01A N21B C01C 106.9(9) . .
C02C S4A C02D 81.5(3) . .
C02B S3A C02A 89.4(3) . .
C02A N3A C02C 109.9(6) . .
C02D N4A C02B 116.5(8) . .
C02C S3B C02A 89.2(3) . .
C02B S4B C02D 77.6(3) . .
C02D N4B C02C 122.7(10) . .
C02A N3B C02B 102.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se01 C049 1.863(3) .
Se01 C046 1.872(3) .
Se02 C055 1.863(3) .
Se02 C052 1.865(3) .
Zn3 O006 2.039(2) .
Zn3 O007 2.046(2) .
Zn3 O002 2.122(2) 4_575
Zn3 N003 2.127(3) .
Zn3 N004 2.145(3) 1_455
Zn3 O001 2.375(2) 4_575
Zn3 C056 2.566(3) 4_575
Zn4 O008 2.036(2) .
Zn4 O005 2.039(2) .
Zn4 O003 2.099(2) 4_566
Zn4 N001 2.129(3) 1_655
Zn4 N002 2.135(3) .
Zn4 O004 2.422(2) 4_566
Zn4 C045 2.569(3) 4_566
O008 C051 1.258(4) .
O006 C050 1.264(4) .
O002 C056 1.269(4) .
O002 Zn3 2.122(2) 4_576
O007 C051 1.247(4) .
O005 C050 1.252(4) .
O003 C045 1.274(4) .
O003 Zn4 2.099(2) 4_565
O001 C056 1.247(4) .
O001 Zn3 2.375(2) 4_576
O004 C045 1.247(4) .
O004 Zn4 2.422(2) 4_565
N001 C002 1.337(4) .
N001 C001 1.344(4) .
N001 Zn4 2.129(3) 1_455
N003 C024 1.344(4) .
N003 C023 1.351(4) .
N004 C043 1.332(5) .
N004 C044 1.342(4) .
N004 Zn3 2.145(3) 1_655
N002 C021 1.319(5) .
N002 C022 1.342(5) .
C051 C052 1.483(4) .
C029 C031 1.382(5) .
C029 C028 1.400(4) .
C029 H62B 0.9300 .
C049 C048 1.362(4) .
C049 C050 1.468(4) .
C006 C007 1.395(5) .
C006 C008 1.400(5) .
C006 C005 1.481(5) .
C052 C053 1.356(4) .
C007 C010 1.386(5) .
C007 H00X 0.9300 .
C028 C030 1.401(5) .
C028 C027 1.477(5) .
C027 C026 1.401(4) .
C027 C025 1.402(4) .
C023 C025 1.377(5) .
C023 H010 0.9300 .
C054 C055 1.367(4) .
C054 C053 1.415(5) .
C054 H011 0.9300 .
C056 C055 1.481(4) .
C056 Zn3 2.566(3) 4_576
C005 C004 1.398(5) .
C005 C003 1.404(5) .
C010 C011 1.403(5) .
C010 H014 0.9300 .
C004 C002 1.387(5) .
C004 H015 0.9300 .
C045 C046 1.481(4) .
C045 Zn4 2.569(3) 4_565
C026 C024 1.387(5) .
C026 H017 0.9300 .
C002 H018 0.9300 .
C046 C047 1.366(4) .
C008 C009 1.371(5) .
C008 H01A 0.9300 .
C053 H01C 0.9300 .
C024 H01D 0.9300 .
C047 C048 1.416(4) .
C047 H01E 0.9300 .
C030 C032 1.367(5) .
C030 H01F 0.9300 .
C025 H01G 0.9300 .
C009 C011 1.390(5) .
C009 H01H 0.9300 .
C033 C032 1.407(5) .
C033 C031 1.410(5) .
C033 C02A 1.459(5) .
C003 C001 1.366(5) .
C003 H01J 0.9300 .
C048 H01K 0.9300 .
C011 C01A 1.463(5) .
C031 H01M 0.9300 .
C001 H01N 0.9300 .
C032 H01O 0.9300 .
C01A N21B 1.281(14) .
C01A N2A 1.308(9) .
C01A S2B 1.763(6) .
C01A S2A 1.765(4) .
C02A N3B 1.308(16) .
C02A N3A 1.338(9) .
C02A S3B 1.712(5) .
C02A S3A 1.756(5) .
C018 C020 1.389(6) .
C018 C019 1.394(6) .
C018 C017 1.468(5) .
C021 C019 1.389(6) .
C021 H01S 0.9300 .
C044 C042 1.375(6) .
C044 H01T 0.9300 .
C043 C041 1.389(6) .
C043 H01U 0.9300 .
C022 C020 1.376(6) .
C022 H01V 0.9300 .
C019 H01W 0.9300 .
C042 C040 1.389(6) .
C042 H01X 0.9300 .
C041 C040 1.388(6) .
C041 H01Y 0.9300 .
C017 C015 1.381(6) .
C017 C016 1.390(7) .
C020 H020 0.9300 .
C040 C039 1.475(6) .
C012 C013 1.383(7) .
C012 C014 1.388(7) .
C012 C01D 1.469(6) .
C01D N1B 1.173(13) .
C01D N1A 1.206(10) .
C01D S1A 1.834(6) .
C01D S1B 1.927(7) .
C039 C037 1.379(8) .
C039 C038 1.382(7) .
C01B C01C 1.340(6) .
C01B N2A 1.454(13) .
C01B N1B 1.488(11) .
C01B S2B 1.521(9) .
C01B S1A 1.668(5) .
C015 C013 1.395(7) .
C015 H026 0.9300 .
C02B C02C 1.346(7) .
C02B N4A 1.482(9) .
C02B S3A 1.537(8) .
C02B S4B 1.619(6) .
C02B N3B 1.65(2) .
C016 C014 1.382(7) .
C016 H029 0.9300 .
C02C N3A 1.449(9) .
C02C N4B 1.493(10) .
C02C S3B 1.534(6) .
C02C S4A 1.670(6) .
C01C N1A 1.469(8) .
C01C S2A 1.585(7) .
C01C S1B 1.587(6) .
C01C N21B 1.608(15) .
C034 C036 1.367(8) .
C034 C035 1.377(9) .
C034 C02D 1.477(7) .
C02D N4B 1.132(12) .
C02D N4A 1.176(11) .
C02D S4A 1.860(7) .
C02D S4B 1.971(8) .
C013 H02F 0.9300 .
C038 C036 1.396(7) .
C038 H02G 0.9300 .
C037 C035 1.400(7) .
C037 H02I 0.9300 .
C035 H02J 0.9300 .
C014 H02K 0.9300 .
C036 H02L 0.9300 .
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 -0.010 0.251 0.040 470 192 ' '
2 0.487 0.254 0.035 111 39 ' '
3 0.010 0.749 -0.040 471 193 ' '
4 0.513 0.746 -0.035 111 40 ' '
5 1.010 0.751 0.460 470 189 ' '
6 0.513 0.754 0.465 111 40 ' '
7 -0.010 0.249 0.540 471 194 ' '
8 0.487 0.246 0.535 111 38 ' '
