#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341979.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_4341979
loop_
_publ_author_name
'Zhang, Shaowei'
'Ma, Jiangong'
'Zhang, Xiaoping'
'Duan, Eryue'
'Cheng, Peng'
_publ_section_title
;
 Assembly of Metal-Organic Frameworks Based on
 3,3',5,5'-Azobenzene-tetracarboxylic Acid: Photoluminescences, Magnetic
 Properties, and Gas Separations.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              586
_journal_page_last               595
_journal_paper_doi               10.1021/ic502488c
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38.25 H42.25 N7.75 O16.75 Zn3'
_chemical_formula_weight         1074.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 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                 99.478(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.7672(5)
_cell_length_b                   19.6330(5)
_cell_length_c                   29.4028(6)
_cell_measurement_reflns_used    14450
_cell_measurement_temperature    128.60(14)
_cell_measurement_theta_max      28.8260
_cell_measurement_theta_min      3.2380
_cell_volume                     12393.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      128.60(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22642
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10743
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+39.9115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                9302
_reflns_number_total             10743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502488c_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341977--4341981.cif.
;
_cod_original_cell_volume        12394.0(5)
_cod_original_sg_symbol_H-M      I2/c
_cod_database_code               4341979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.691475(16) 0.257519(18) 0.518080(12) 0.01029(11) Uani 1 1 d . . .
Zn2 Zn 0.807498(16) 0.193177(18) 0.495325(12) 0.01028(11) Uani 1 1 d . . .
Zn3 Zn 0.523732(16) 0.474809(18) 0.204859(12) 0.00958(11) Uani 1 1 d . . .
O1 O 0.68018(11) 0.15426(12) 0.50813(9) 0.0203(5) Uani 1 1 d . . .
O2 O 0.76353(10) 0.10140(12) 0.48887(9) 0.0205(5) Uani 1 1 d . . .
O3 O 0.66160(11) 0.27171(13) 0.44921(8) 0.0194(5) Uani 1 1 d . . .
O4 O 0.75053(11) 0.22377(14) 0.43609(8) 0.0243(6) Uani 1 1 d . . .
O5 O 0.74399(11) 0.23650(13) 0.58012(8) 0.0210(5) Uani 1 1 d . . .
O6 O 0.82589(12) 0.17717(13) 0.56378(8) 0.0226(6) Uani 1 1 d . . .
O7 O 0.74066(11) 0.34609(12) 0.51607(9) 0.0217(5) Uani 1 1 d . . .
O8 O 0.82905(12) 0.29382(12) 0.50684(10) 0.0276(6) Uani 1 1 d . . .
O9 O 0.61364(12) 0.28121(16) 0.54056(10) 0.0337(7) Uani 1 1 d U . .
O10 O 0.88287(11) 0.17295(13) 0.46753(9) 0.0223(6) Uani 1 1 d . . .
O11 O 0.53516(10) 0.39852(12) 0.31810(8) 0.0169(5) Uani 1 1 d . . .
O12 O 0.57329(10) 0.40721(13) 0.25203(8) 0.0197(5) Uani 1 1 d . . .
O13 O 0.57025(12) 0.55109(13) 0.24097(8) 0.0229(6) Uani 1 1 d . . .
O14 O 0.54943(11) 0.54069(13) 0.31288(8) 0.0199(5) Uani 1 1 d . . .
O15 O 0.57584(12) 0.47450(12) 0.15528(8) 0.0225(5) Uani 1 1 d U . .
O16 O 0.7770(11) 0.4417(11) 0.2504(6) 0.099(7) Uani 0.25 1 d PD . .
O17 O 0.7099(3) 0.6120(4) 0.1565(2) 0.0485(17) Uani 0.50 1 d P . .
O18 O 0.5676(3) 0.4236(4) 0.5103(2) 0.136(3) Uani 1 1 d . . .
N1 N 0.51286(16) -0.02816(16) 0.49974(17) 0.0422(10) Uani 1 1 d . . .
N2 N 0.75440(16) 0.23989(19) 0.27015(11) 0.0332(8) Uani 1 1 d . . .
N3 N 0.77134(17) 0.23037(19) 0.75644(11) 0.0346(9) Uani 1 1 d . . .
N4 N 0.5548(3) 0.3135(3) 0.59239(19) 0.0768(16) Uani 1 1 d U . .
N5 N 0.9356(2) 0.1858(3) 0.40494(18) 0.0327(12) Uani 0.67 1 d P A 2
N6 N 0.9636(5) 0.2196(5) 0.4425(4) 0.035(2) Uani 0.33 1 d PDU A 1
N7 N 0.6661(2) 0.4583(2) 0.12790(17) 0.0546(11) Uani 1 1 d . B 1
N8 N 0.7858(5) 0.4401(5) 0.3294(3) 0.015(2) Uani 0.25 1 d PDU . .
N9 N 0.8161(4) 0.6015(5) 0.1753(3) 0.055(2) Uani 0.50 1 d P . .
N10 N 0.6050(2) 0.47802(19) 0.45229(15) 0.0466(10) Uani 1 1 d . . .
C1 C 0.70864(15) 0.10266(17) 0.49756(12) 0.0167(7) Uani 1 1 d . . .
C1A C 0.9343(4) 0.2143(5) 0.3590(3) 0.059(2) Uani 0.67 1 d P A 2
H1AA H 0.8970 0.2406 0.3505 0.089 Uiso 0.67 1 calc PR A 2
H1AB H 0.9350 0.1780 0.3372 0.089 Uiso 0.67 1 calc PR A 2
H1AC H 0.9700 0.2430 0.3589 0.089 Uiso 0.67 1 calc PR A 2
C2 C 0.67395(16) 0.03624(18) 0.49565(13) 0.0207(8) Uani 1 1 d . . .
C3 C 0.70371(16) -0.02580(17) 0.49100(12) 0.0182(7) Uani 1 1 d . . .
H3 H 0.7455 -0.0264 0.4878 0.022 Uiso 1 1 calc R . .
C4 C 0.67124(17) -0.08658(18) 0.49115(13) 0.0215(8) Uani 1 1 d . . .
C5 C 0.60821(17) -0.08540(19) 0.49467(16) 0.0294(9) Uani 1 1 d . . .
H5 H 0.5863 -0.1260 0.4950 0.035 Uiso 1 1 calc R . .
C6 C 0.57807(18) -0.02344(19) 0.49765(18) 0.0346(11) Uani 1 1 d . . .
C7 C 0.61104(18) 0.03679(19) 0.49888(16) 0.0304(10) Uani 1 1 d . . .
H7 H 0.5910 0.0780 0.5019 0.036 Uiso 1 1 calc R . .
C8 C 0.69953(16) 0.25445(18) 0.42357(12) 0.0178(7) Uani 1 1 d . . .
C9 C 0.68453(16) 0.27262(18) 0.37339(11) 0.0178(7) Uani 1 1 d . . .
C10 C 0.72310(18) 0.2489(2) 0.34334(13) 0.0257(9) Uani 1 1 d . . .
H10 H 0.7564 0.2204 0.3543 0.031 Uiso 1 1 calc R . .
C11 C 0.71221(18) 0.2674(2) 0.29740(13) 0.0282(9) Uani 1 1 d . . .
C12 C 0.66301(17) 0.3107(2) 0.28070(12) 0.0241(8) Uani 1 1 d . . .
H12 H 0.6562 0.3236 0.2499 0.029 Uiso 1 1 calc R . .
C13 C 0.62443(15) 0.33436(18) 0.31005(12) 0.0179(7) Uani 1 1 d . . .
C14 C 0.63481(16) 0.31455(18) 0.35623(12) 0.0180(7) Uani 1 1 d . . .
H14 H 0.6081 0.3296 0.3757 0.022 Uiso 1 1 calc R . .
C15 C 0.57311(15) 0.38404(17) 0.29166(11) 0.0159(7) Uani 1 1 d . . .
C16 C 0.79239(16) 0.20134(17) 0.59108(11) 0.0178(7) Uani 1 1 d . . .
C17 C 0.81168(16) 0.18525(18) 0.64145(12) 0.0193(7) Uani 1 1 d . . .
C18 C 0.78142(18) 0.2166(2) 0.67370(12) 0.0254(8) Uani 1 1 d . . .
H18 H 0.7500 0.2482 0.6644 0.030 Uiso 1 1 calc R . .
C19 C 0.79853(19) 0.2003(2) 0.72023(12) 0.0269(9) Uani 1 1 d . . .
C20 C 0.84391(18) 0.1519(2) 0.73400(12) 0.0262(9) Uani 1 1 d . . .
H20 H 0.8541 0.1403 0.7650 0.031 Uiso 1 1 calc R . .
C21 C 0.87440(16) 0.12024(18) 0.70161(11) 0.0183(7) Uani 1 1 d . . .
C22 C 0.85872(16) 0.13812(18) 0.65553(11) 0.0186(7) Uani 1 1 d . . .
H22 H 0.8799 0.1184 0.6338 0.022 Uiso 1 1 calc R . .
C23 C 0.57771(16) 0.56649(18) 0.28311(12) 0.0180(7) Uani 1 1 d . . .
C24 C 0.6066(3) 0.3069(3) 0.5767(2) 0.0615(15) Uani 1 1 d U . .
H24 H 0.6421 0.3239 0.5951 0.074 Uiso 1 1 calc R . .
C25 C 0.5484(4) 0.3485(4) 0.6335(3) 0.0838(17) Uani 1 1 d U . .
H25A H 0.5491 0.3164 0.6582 0.126 Uiso 1 1 calc R . .
H25B H 0.5095 0.3727 0.6290 0.126 Uiso 1 1 calc R . .
H25C H 0.5821 0.3802 0.6411 0.126 Uiso 1 1 calc R . .
C26 C 0.4981(4) 0.2890(6) 0.5669(3) 0.125(4) Uani 1 1 d . . .
H26A H 0.4856 0.3178 0.5406 0.187 Uiso 1 1 calc R . .
H26B H 0.4665 0.2893 0.5861 0.187 Uiso 1 1 calc R . .
H26C H 0.5039 0.2433 0.5567 0.187 Uiso 1 1 calc R . .
C27 C 0.8871(3) 0.1984(3) 0.4270(2) 0.0281(13) Uani 0.67 1 d P A 2
H27 H 0.8552 0.2264 0.4128 0.034 Uiso 0.67 1 calc PR A 2
C28 C 0.9268(5) 0.2151(7) 0.4723(6) 0.040(3) Uani 0.33 1 d P A 1
H28 H 0.9328 0.2436 0.4979 0.048 Uiso 0.33 1 calc PR A 1
C29 C 0.79674(16) 0.34581(18) 0.51101(12) 0.0193(7) Uani 1 1 d . . .
C30 C 0.9860(3) 0.1467(4) 0.4254(3) 0.082(2) Uani 1 1 d . . .
H30D H 1.0051 0.1680 0.4536 0.123 Uiso 0.67 1 calc PR A 2
H30E H 1.0158 0.1432 0.4048 0.123 Uiso 0.67 1 calc PR A 2
H30F H 0.9717 0.1021 0.4319 0.123 Uiso 0.67 1 calc PR A 2
H30A H 1.0082 0.1223 0.4513 0.123 Uiso 0.33 1 calc PR A 1
H30B H 1.0128 0.1538 0.4030 0.123 Uiso 0.33 1 calc PR A 1
H30C H 0.9502 0.1208 0.4118 0.123 Uiso 0.33 1 calc PR A 1
C31 C 1.0105(7) 0.2744(9) 0.4474(7) 0.062(5) Uani 0.33 1 d PD A 1
H31A H 1.0515 0.2549 0.4533 0.093 Uiso 0.33 1 calc PR A 1
H31B H 1.0047 0.3034 0.4727 0.093 Uiso 0.33 1 calc PR A 1
H31C H 1.0058 0.3007 0.4195 0.093 Uiso 0.33 1 calc PR A 1
C32 C 0.8043(10) 0.4186(11) 0.2900(6) 0.056(5) Uani 0.25 1 d PDU . .
H32 H 0.8365 0.3873 0.2913 0.067 Uiso 0.25 1 calc PR . .
C33 C 0.8069(7) 0.4169(10) 0.3732(5) 0.043(5) Uani 0.25 1 d PD . .
H33A H 0.8337 0.4505 0.3899 0.065 Uiso 0.25 1 calc PR . .
H33B H 0.8297 0.3754 0.3717 0.065 Uiso 0.25 1 calc PR . .
H33C H 0.7721 0.4087 0.3887 0.065 Uiso 0.25 1 calc PR . .
C34 C 0.7359(7) 0.4868(8) 0.3223(6) 0.033(4) Uani 0.25 1 d PDU . .
H34A H 0.7002 0.4671 0.3326 0.049 Uiso 0.25 1 calc PR . .
H34B H 0.7258 0.4975 0.2901 0.049 Uiso 0.25 1 calc PR . .
H34C H 0.7476 0.5278 0.3394 0.049 Uiso 0.25 1 calc PR . .
C35 C 0.6313(2) 0.4550(3) 0.16024(19) 0.0450(11) Uani 1 1 d U B 1
H35 H 0.6489 0.4370 0.1887 0.054 Uiso 1 1 calc R B 1
C36 C 0.7298(3) 0.4341(4) 0.1351(3) 0.093(3) Uani 1 1 d . . .
H36A H 0.7343 0.3999 0.1126 0.140 Uiso 1 1 calc R B 1
H36B H 0.7399 0.4150 0.1655 0.140 Uiso 1 1 calc R B 1
H36C H 0.7573 0.4715 0.1321 0.140 Uiso 1 1 calc R B 1
C37 C 0.6451(3) 0.4860(4) 0.0847(2) 0.075(2) Uani 1 1 d . . .
H37A H 0.6012 0.4946 0.0814 0.113 Uiso 1 1 calc R B 1
H37B H 0.6530 0.4546 0.0613 0.113 Uiso 1 1 calc R B 1
H37C H 0.6667 0.5280 0.0815 0.113 Uiso 1 1 calc R B 1
C38 C 0.7578(6) 0.5965(5) 0.1850(4) 0.053(3) Uani 0.50 1 d P . .
H38 H 0.7526 0.5809 0.2140 0.064 Uiso 0.50 1 calc PR . .
C39 C 0.8675(7) 0.5860(10) 0.2094(5) 0.099(4) Uani 0.50 1 d P . .
H39A H 0.9030 0.5761 0.1950 0.148 Uiso 0.50 1 calc PR . .
H39B H 0.8579 0.5470 0.2267 0.148 Uiso 0.50 1 calc PR . .
H39C H 0.8766 0.6242 0.2298 0.148 Uiso 0.50 1 calc PR . .
C40 C 0.8297(8) 0.6200(10) 0.1307(5) 0.099(4) Uani 0.50 1 d P . .
H40A H 0.8325 0.5796 0.1128 0.148 Uiso 0.50 1 calc PR . .
H40B H 0.8685 0.6442 0.1342 0.148 Uiso 0.50 1 calc PR . .
H40C H 0.7970 0.6486 0.1152 0.148 Uiso 0.50 1 calc PR . .
C41 C 0.6045(3) 0.4283(3) 0.4837(3) 0.078(2) Uani 1 1 d . . .
H41 H 0.6350 0.3948 0.4851 0.094 Uiso 1 1 calc R . .
C42 C 0.5613(3) 0.5328(3) 0.4470(2) 0.0714(18) Uani 1 1 d . . .
H42A H 0.5832 0.5753 0.4519 0.107 Uiso 1 1 calc R . .
H42B H 0.5338 0.5281 0.4692 0.107 Uiso 1 1 calc R . .
H42C H 0.5376 0.5318 0.4165 0.107 Uiso 1 1 calc R . .
C43 C 0.6501(3) 0.4796(3) 0.4218(2) 0.0567(14) Uani 1 1 d . . .
H43A H 0.6786 0.4423 0.4289 0.085 Uiso 1 1 calc R . .
H43B H 0.6726 0.5218 0.4257 0.085 Uiso 1 1 calc R . .
H43C H 0.6292 0.4757 0.3905 0.085 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
O9 Zn1 O5 97.73(11) . .
O9 Zn1 O3 98.59(10) . .
O5 Zn1 O3 163.69(10) . .
O9 Zn1 O7 106.94(12) . .
O5 Zn1 O7 88.79(10) . .
O3 Zn1 O7 86.45(10) . .
O9 Zn1 O1 101.00(12) . .
O5 Zn1 O1 87.93(10) . .
O3 Zn1 O1 88.99(10) . .
O7 Zn1 O1 152.05(10) . .
O9 Zn1 Zn2 167.44(9) . .
O5 Zn1 Zn2 75.18(7) . .
O3 Zn1 Zn2 88.77(6) . .
O7 Zn1 Zn2 83.55(7) . .
O1 Zn1 Zn2 68.79(7) . .
O10 Zn2 O6 109.76(10) . .
O10 Zn2 O2 101.07(10) . .
O6 Zn2 O2 88.17(11) . .
O10 Zn2 O8 94.51(10) . .
O6 Zn2 O8 89.02(11) . .
O2 Zn2 O8 164.21(10) . .
O10 Zn2 O4 97.67(10) . .
O6 Zn2 O4 152.50(10) . .
O2 Zn2 O4 88.33(11) . .
O8 Zn2 O4 87.02(12) . .
O10 Zn2 Zn1 163.37(8) . .
O6 Zn2 Zn1 83.03(7) . .
O2 Zn2 Zn1 89.62(7) . .
O8 Zn2 Zn1 74.61(7) . .
O4 Zn2 Zn1 69.68(7) . .
O15 Zn3 O13 95.21(10) . .
O15 Zn3 O11 99.23(10) . 2_655
O13 Zn3 O11 165.55(9) . 2_655
O15 Zn3 O14 109.15(10) . 2_655
O13 Zn3 O14 88.11(10) . 2_655
O11 Zn3 O14 87.65(10) 2_655 2_655
O15 Zn3 O12 100.97(10) . .
O13 Zn3 O12 87.85(11) . .
O11 Zn3 O12 88.89(10) 2_655 .
O14 Zn3 O12 149.85(9) 2_655 .
O15 Zn3 Zn3 165.61(8) . 2_655
O13 Zn3 Zn3 75.52(7) . 2_655
O11 Zn3 Zn3 90.21(6) 2_655 2_655
O14 Zn3 Zn3 81.90(7) 2_655 2_655
O12 Zn3 Zn3 68.16(6) . 2_655
C1 O1 Zn1 141.2(2) . .
C1 O2 Zn2 114.2(2) . .
C8 O3 Zn1 115.2(2) . .
C8 O4 Zn2 139.9(2) . .
C16 O5 Zn1 131.8(2) . .
C16 O6 Zn2 122.5(2) . .
C29 O7 Zn1 121.6(2) . .
C29 O8 Zn2 133.1(2) . .
C24 O9 Zn1 129.3(4) . .
C28 O10 C27 71.6(8) . .
C28 O10 Zn2 119.2(6) . .
C27 O10 Zn2 119.0(3) . .
C15 O11 Zn3 114.1(2) . 2_655
C15 O12 Zn3 140.3(2) . .
C23 O13 Zn3 132.1(2) . .
C23 O14 Zn3 121.7(2) . 2_655
C35 O15 Zn3 124.8(3) . .
N1 N1 C6 113.3(4) 5_656 .
N2 N2 C11 114.0(4) 7_655 .
N3 N3 C19 114.7(4) 7_656 .
C24 N4 C25 124.6(7) . .
C24 N4 C26 120.7(6) . .
C25 N4 C26 114.5(6) . .
C27 N5 C30 121.0(5) . .
C27 N5 C1A 118.5(6) . .
C30 N5 C1A 120.4(5) . .
C28 N6 C31 118.8(12) . .
C28 N6 C30 113.9(9) . .
C31 N6 C30 116.0(10) . .
C35 N7 C37 122.7(5) . .
C35 N7 C36 122.1(6) . .
C37 N7 C36 115.2(5) . .
C32 N8 C33 126.9(14) . .
C32 N8 C34 113.9(13) . .
C33 N8 C34 119.0(12) . .
C38 N9 C39 119.9(10) . .
C38 N9 C40 123.5(10) . .
C39 N9 C40 116.6(11) . .
C41 N10 C42 122.8(6) . .
C41 N10 C43 121.8(5) . .
C42 N10 C43 115.4(4) . .
O1 C1 O2 126.1(3) . .
O1 C1 C2 116.4(3) . .
O2 C1 C2 117.5(3) . .
N5 C1A H1AA 109.5 . .
N5 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
N5 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C7 C2 C3 119.5(3) . .
C7 C2 C1 119.1(3) . .
C3 C2 C1 121.5(3) . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.6(3) . .
C3 C4 C29 121.2(3) . 4_645
C5 C4 C29 119.1(3) . 4_645
C6 C5 C4 120.0(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.1(4) . .
C7 C6 N1 124.6(3) . .
C5 C6 N1 115.2(3) . .
C6 C7 C2 120.4(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
O3 C8 O4 126.0(3) . .
O3 C8 C9 118.0(3) . .
O4 C8 C9 116.0(3) . .
C14 C9 C10 118.9(3) . .
C14 C9 C8 121.9(3) . .
C10 C9 C8 119.1(3) . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 120.2(3) . .
C10 C11 N2 115.4(3) . .
C12 C11 N2 124.4(3) . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 119.8(3) . .
C12 C13 C15 118.9(3) . .
C14 C13 C15 121.3(3) . .
C9 C14 C13 120.7(3) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
O12 C15 O11 126.7(3) . .
O12 C15 C13 116.8(3) . .
O11 C15 C13 116.5(3) . .
O5 C16 O6 126.2(3) . .
O5 C16 C17 117.0(3) . .
O6 C16 C17 116.7(3) . .
C18 C17 C22 120.1(3) . .
C18 C17 C16 119.6(3) . .
C22 C17 C16 120.3(3) . .
C17 C18 C19 119.3(3) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C20 C19 C18 120.5(3) . .
C20 C19 N3 115.4(3) . .
C18 C19 N3 124.1(3) . .
C19 C20 C21 120.3(3) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C22 C21 C20 119.1(3) . .
C22 C21 C23 121.2(3) . 4_645
C20 C21 C23 119.6(3) . 4_645
C21 C22 C17 120.6(3) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
O14 C23 O13 126.1(3) . .
O14 C23 C21 118.1(3) . 4_655
O13 C23 C21 115.8(3) . 4_655
O9 C24 N4 126.9(6) . .
O9 C24 H24 116.6 . .
N4 C24 H24 116.6 . .
N4 C25 H25A 109.5 . .
N4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 H26A 109.5 . .
N4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O10 C27 N5 123.1(5) . .
O10 C27 H27 118.5 . .
N5 C27 H27 118.5 . .
O10 C28 N6 121.2(13) . .
O10 C28 H28 119.4 . .
N6 C28 H28 119.4 . .
O7 C29 O8 125.9(3) . .
O7 C29 C4 117.9(3) . 4_655
O8 C29 C4 116.2(3) . 4_655
N5 C30 N6 52.4(5) . .
N5 C30 H30D 109.5 . .
N6 C30 H30D 57.2 . .
N5 C30 H30E 109.5 . .
N6 C30 H30E 122.0 . .
H30D C30 H30E 109.5 . .
N5 C30 H30F 109.5 . .
N6 C30 H30F 128.5 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
N5 C30 H30A 151.2 . .
N6 C30 H30A 109.5 . .
H30D C30 H30A 56.1 . .
H30E C30 H30A 99.2 . .
H30F C30 H30A 61.5 . .
N5 C30 H30B 98.5 . .
N6 C30 H30B 109.5 . .
H30D C30 H30B 107.7 . .
H30E C30 H30B 13.3 . .
H30F C30 H30B 121.5 . .
H30A C30 H30B 109.5 . .
N5 C30 H30C 65.5 . .
N6 C30 H30C 109.5 . .
H30D C30 H30C 142.9 . .
H30E C30 H30C 106.5 . .
H30F C30 H30C 48.2 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O16 C32 N8 120.1(19) . .
O16 C32 H32 119.9 . .
N8 C32 H32 119.9 . .
N8 C33 H33A 109.5 . .
N8 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N8 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N8 C34 H34A 109.5 . .
N8 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N8 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O15 C35 N7 124.2(5) . .
O15 C35 H35 117.9 . .
N7 C35 H35 117.9 . .
O17 C38 N9 123.0(10) . .
O17 C38 H38 118.5 . .
N9 C38 H38 118.5 . .
N9 C39 H39A 109.5 . .
N9 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N9 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N9 C40 H40A 109.5 . .
N9 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N9 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O18 C41 N10 125.3(7) . .
O18 C41 H41 117.3 . .
N10 C41 H41 117.3 . .
N10 C42 H42A 109.5 . .
N10 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N10 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N10 C43 H43A 109.5 . .
N10 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N10 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.973(3) .
Zn1 O5 2.029(2) .
Zn1 O3 2.041(2) .
Zn1 O7 2.048(2) .
Zn1 O1 2.057(2) .
Zn1 Zn2 2.9963(5) .
Zn2 O10 1.990(2) .
Zn2 O6 2.011(2) .
Zn2 O2 2.034(2) .
Zn2 O8 2.046(2) .
Zn2 O4 2.055(2) .
Zn3 O15 1.989(2) .
Zn3 O13 2.010(2) .
Zn3 O11 2.014(2) 2_655
Zn3 O14 2.051(2) 2_655
Zn3 O12 2.087(2) .
Zn3 Zn3 3.0029(7) 2_655
O1 C1 1.253(4) .
O2 C1 1.263(4) .
O3 C8 1.253(4) .
O4 C8 1.263(4) .
O5 C16 1.257(4) .
O6 C16 1.263(4) .
O7 C29 1.254(4) .
O8 C29 1.257(4) .
O9 C24 1.208(6) .
O10 C28 1.255(13) .
O10 C27 1.309(6) .
O11 C15 1.257(4) .
O11 Zn3 2.014(2) 2_655
O12 C15 1.252(4) .
O13 C23 1.260(4) .
O14 C23 1.257(4) .
O14 Zn3 2.051(2) 2_655
O15 C35 1.252(5) .
O16 C32 1.30(3) .
O17 C38 1.262(14) .
O18 C41 1.215(9) .
N1 N1 1.241(6) 5_656
N1 C6 1.434(5) .
N2 N2 1.234(6) 7_655
N2 C11 1.421(5) .
N3 N3 1.218(6) 7_656
N3 C19 1.428(5) .
N4 C24 1.292(7) .
N4 C25 1.418(8) .
N4 C26 1.419(10) .
N5 C27 1.350(7) .
N5 C30 1.390(9) .
N5 C1A 1.458(9) .
N6 C28 1.285(16) .
N6 C31 1.474(14) .
N6 C30 1.617(13) .
N7 C35 1.312(6) .
N7 C37 1.388(8) .
N7 C36 1.446(8) .
N8 C32 1.356(15) .
N8 C33 1.371(15) .
N8 C34 1.412(14) .
N9 C38 1.351(13) .
N9 C39 1.406(16) .
N9 C40 1.439(15) .
N10 C41 1.344(7) .
N10 C42 1.426(7) .
N10 C43 1.434(7) .
C1 C2 1.503(5) .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C2 C7 1.388(5) .
C2 C3 1.397(5) .
C3 C4 1.387(5) .
C3 H3 0.9300 .
C4 C5 1.393(5) .
C4 C29 1.506(5) 4_645
C5 C6 1.392(5) .
C5 H5 0.9300 .
C6 C7 1.381(5) .
C7 H7 0.9300 .
C8 C9 1.501(5) .
C9 C14 1.387(5) .
C9 C10 1.395(5) .
C10 C11 1.381(5) .
C10 H10 0.9300 .
C11 C12 1.392(5) .
C12 C13 1.380(5) .
C12 H12 0.9300 .
C13 C14 1.395(5) .
C13 C15 1.514(5) .
C14 H14 0.9300 .
C16 C17 1.505(5) .
C17 C18 1.385(5) .
C17 C22 1.392(5) .
C18 C19 1.395(5) .
C18 H18 0.9300 .
C19 C20 1.383(5) .
C20 C21 1.393(5) .
C20 H20 0.9300 .
C21 C22 1.387(5) .
C21 C23 1.499(5) 4_645
C22 H22 0.9300 .
C23 C21 1.499(5) 4_655
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C4 1.506(5) 4_655
C30 H30D 0.9600 .
C30 H30E 0.9600 .
C30 H30F 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
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 0.500 -0.029 0.250 792 76 ' '
2 0.500 0.029 0.750 792 77 ' '
3 0.000 0.471 0.750 792 76 ' '
4 0.000 0.529 0.250 792 77 ' '
