#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:17:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/23/7122368.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_7122368
loop_
_publ_author_name
'Fu, Hong-Ru'
'Wang, Ning'
'Qin, Jian-Hua'
'Han, Min-Le'
'Ma, Lu-Fang'
'Wang, Fei'
_publ_section_title
;
 Spatial confinement of a cationic MOF: a SC-SC approach for high capacity
 Cr(vi)-oxyanion capture in aqueous solution.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11645
_journal_page_last               11648
_journal_paper_doi               10.1039/c8cc05990j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C54 H42 N14 O Zn2, 2(N O3), O'
_chemical_formula_sum            'C54 H42 N13.5 O8 Zn2'
_chemical_formula_weight         1138.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.9656(6)
_cell_length_b                   15.6428(3)
_cell_length_c                   29.8532(5)
_cell_measurement_reflns_used    10772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4900
_cell_measurement_theta_min      5.1250
_cell_volume                     13274.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26092
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.779
_diffrn_reflns_theta_min         4.103
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         13184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0980P)²+0.9940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10381
_reflns_number_total             13627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05990j2.cif
_cod_data_source_block           f-3001b_sqd
_cod_depositor_comments
'Adding full bibliography for 7122368--7122369.cif.'
_cod_original_formula_sum        'C54 H42 N13.50 O8 Zn2'
_cod_database_code               7122368
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O01C(0.75) O01O(0.75) O02E(0.75) O02L(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C014(H014),
 C015(H015), C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C025(H025), C028(H028), C029(H029)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Zn01 Zn 0.48941(2) 0.82799(2) 0.62663(2) 0.03512(10) Uani 1 1 d . .
Zn02 Zn 0.48649(2) 0.61541(2) 0.61595(2) 0.03613(11) Uani 1 1 d . .
O003 O 0.48592(7) 0.71663(14) 0.65179(6) 0.0463(5) Uani 1 1 d . .
N004 N 0.12814(6) 0.66369(13) 0.14579(6) 0.0304(4) Uani 1 1 d . .
N005 N 0.62751(7) 0.60353(14) 0.64709(7) 0.0330(4) Uani 1 1 d . .
N006 N 0.81506(7) 0.58641(15) 0.78535(7) 0.0360(4) Uani 1 1 d . .
N007 N 0.94160(7) 0.50058(15) 0.69967(7) 0.0375(4) Uani 1 1 d . .
N008 N 0.32039(7) 0.65502(15) 0.27174(7) 0.0342(4) Uani 1 1 d . .
N009 N 0.88211(7) 0.63008(15) 0.98927(7) 0.0361(4) Uani 1 1 d . .
N00A N 0.93243(7) 0.65403(16) 1.06437(7) 0.0379(5) Uani 1 1 d . .
N00B N 0.38192(7) 0.63377(15) 0.47609(7) 0.0364(4) Uani 1 1 d . .
N00C N 0.44492(7) 0.58033(15) 0.18274(7) 0.0385(5) Uani 1 1 d . .
N00D N 0.05113(7) 0.66151(14) 0.12069(7) 0.0342(4) Uani 1 1 d . .
N00E N 0.43083(7) 0.62460(16) 0.55277(7) 0.0405(5) Uani 1 1 d . .
N00F N 0.98112(7) 0.42424(16) 0.66698(7) 0.0407(5) Uani 1 1 d . .
N00G N 0.47639(7) 0.49220(16) 0.14713(7) 0.0391(5) Uani 1 1 d . .
N00H N 0.55020(7) 0.60714(15) 0.61460(7) 0.0369(4) Uani 1 1 d . .
O00I O 0.50502(8) 0.21459(17) 0.53638(9) 0.0621(6) Uani 1 1 d . .
O00J O 0.48888(9) 0.3507(2) 0.53395(9) 0.0719(7) Uani 1 1 d . .
C00K C 0.09167(8) 0.65935(16) 0.15929(8) 0.0323(5) Uani 1 1 d . .
H00K H 0.0945 0.6554 0.1914 0.039 Uiso 1 1 calc R .
C00L C 0.33448(8) 0.64902(16) 0.32302(8) 0.0310(4) Uani 1 1 d . .
C00M C 0.17706(8) 0.66202(15) 0.17762(8) 0.0305(4) Uani 1 1 d . .
C00N C 0.19179(8) 0.69812(15) 0.22374(8) 0.0303(4) Uani 1 1 d . .
H00N H 0.1701 0.7240 0.2339 0.036 Uiso 1 1 calc R .
C00O C 0.68365(8) 0.58043(16) 0.73063(9) 0.0335(5) Uani 1 1 d . .
H00O H 0.6587 0.5687 0.7396 0.040 Uiso 1 1 calc R .
C00P C 0.27188(8) 0.65735(16) 0.23978(8) 0.0311(4) Uani 1 1 d . .
C00Q C 0.76727(8) 0.59369(16) 0.75191(8) 0.0317(5) Uani 1 1 d . .
C00R C 0.83040(8) 0.59611(16) 0.83647(8) 0.0327(5) Uani 1 1 d . .
C00S C 0.75747(8) 0.61740(16) 0.70346(8) 0.0336(5) Uani 1 1 d . .
H00S H 0.7821 0.6303 0.6943 0.040 Uiso 1 1 calc R .
C00T C 0.82179(8) 0.65367(16) 0.90764(8) 0.0327(5) Uani 1 1 d . .
H00T H 0.8045 0.6850 0.9213 0.039 Uiso 1 1 calc R .
C00U C 0.39101(8) 0.58372(16) 0.27295(8) 0.0329(5) Uani 1 1 d . .
H00U H 0.3941 0.5556 0.3015 0.040 Uiso 1 1 calc R .
C00V C 0.32291(8) 0.60101(17) 0.39434(9) 0.0355(5) Uani 1 1 d . .
H00V H 0.3048 0.5727 0.4082 0.043 Uiso 1 1 calc R .
C00W C 0.36556(8) 0.63911(17) 0.42389(8) 0.0333(5) Uani 1 1 d . .
C00X C 0.86434(8) 0.61708(16) 0.93746(8) 0.0327(5) Uani 1 1 d . .
C00Y C 0.87270(8) 0.46803(17) 0.71649(9) 0.0367(5) Uani 1 1 d . .
H00Y H 0.8682 0.4184 0.6980 0.044 Uiso 1 1 calc R .
C00Z C 0.23890(8) 0.69536(16) 0.25447(8) 0.0322(5) Uani 1 1 d . .
H00Z H 0.2488 0.7193 0.2855 0.039 Uiso 1 1 calc R .
C010 C 0.67493(8) 0.60283(16) 0.68295(8) 0.0326(5) Uani 1 1 d . .
C011 C 0.91028(8) 0.52216(17) 0.72265(8) 0.0351(5) Uani 1 1 d . .
C012 C 0.58857(8) 0.61776(17) 0.65510(8) 0.0342(5) Uani 1 1 d . .
H012 H 0.5884 0.6331 0.6851 0.041 Uiso 1 1 calc R .
C013 C 0.42234(8) 0.56655(17) 0.25140(8) 0.0352(5) Uani 1 1 d . .
H013 H 0.4465 0.5273 0.2655 0.042 Uiso 1 1 calc R .
C014 C 0.37719(8) 0.68706(16) 0.35376(8) 0.0314(5) Uani 1 1 d . .
H014 H 0.3953 0.7160 0.3402 0.038 Uiso 1 1 calc R .
C015 C 0.95507(9) 0.42163(18) 0.69318(8) 0.0379(5) Uani 1 1 d . .
H015 H 0.9472 0.3719 0.7054 0.046 Uiso 1 1 calc R .
C017 C 0.80500(8) 0.64350(16) 0.85744(8) 0.0331(5) Uani 1 1 d . .
H017 H 0.7766 0.6685 0.8376 0.040 Uiso 1 1 calc R .
C018 C 0.42711(8) 0.62538(17) 0.50714(8) 0.0349(5) Uani 1 1 d . .
H018 H 0.4523 0.6208 0.4978 0.042 Uiso 1 1 calc R .
C019 C 0.35487(8) 0.64305(16) 0.25199(8) 0.0326(5) Uani 1 1 d . .
C01A C 0.92720(8) 0.64639(17) 1.01857(8) 0.0350(5) Uani 1 1 d . .
H01A H 0.9515 0.6516 1.0079 0.042 Uiso 1 1 calc R .
C01B C 0.84216(8) 0.48911(17) 0.73817(8) 0.0352(5) Uani 1 1 d . .
H01B H 0.8172 0.4529 0.7345 0.042 Uiso 1 1 calc R .
O01C O 0.41636(13) 0.76783(18) 0.74574(11) 0.0591(8) Uani 0.75 1 d . P
C01D C 0.30793(8) 0.60608(16) 0.34399(8) 0.0338(5) Uani 1 1 d . .
H01D H 0.2798 0.5804 0.3241 0.041 Uiso 1 1 calc R .
C01E C 0.72967(8) 0.57547(16) 0.76502(8) 0.0331(5) Uani 1 1 d . .
H01E H 0.7355 0.5599 0.7970 0.040 Uiso 1 1 calc R .
C01F C 0.39240(8) 0.68168(16) 0.40396(8) 0.0331(5) Uani 1 1 d . .
H01F H 0.4207 0.7068 0.4241 0.040 Uiso 1 1 calc R .
C01G C 0.25626(8) 0.62039(16) 0.19321(8) 0.0345(5) Uani 1 1 d . .
H01G H 0.2777 0.5938 0.1830 0.041 Uiso 1 1 calc R .
C01H C 0.41728(8) 0.60833(17) 0.20871(9) 0.0359(5) Uani 1 1 d . .
C01I C 0.61326(9) 0.5834(2) 0.59770(9) 0.0408(6) Uani 1 1 d . .
H01I H 0.6325 0.5710 0.5813 0.049 Uiso 1 1 calc R .
C01J C 0.88947(8) 0.56912(17) 0.91750(9) 0.0358(5) Uani 1 1 d . .
H01J H 0.9176 0.5436 0.9377 0.043 Uiso 1 1 calc R .
C01K C 0.38360(9) 0.67100(17) 0.18934(9) 0.0376(5) Uani 1 1 d . .
H01K H 0.3817 0.7010 0.1617 0.045 Uiso 1 1 calc R .
C01L C 0.35269(8) 0.68909(17) 0.21119(9) 0.0361(5) Uani 1 1 d . .
H01L H 0.3304 0.7321 0.1986 0.043 Uiso 1 1 calc R .
C01M C 0.71188(8) 0.62177(16) 0.66939(8) 0.0338(5) Uani 1 1 d . .
H01M H 0.7058 0.6373 0.6374 0.041 Uiso 1 1 calc R .
C01N C 0.84816(8) 0.56321(17) 0.76519(8) 0.0342(5) Uani 1 1 d . .
O01O O 0.41419(13) 0.63285(18) 0.73791(11) 0.0568(8) Uani 0.75 1 d . P
C01P C 0.45449(8) 0.49875(18) 0.17710(8) 0.0372(5) Uani 1 1 d . .
H01P H 0.4468 0.4527 0.1922 0.045 Uiso 1 1 calc R .
C01Q C 0.87289(8) 0.55882(17) 0.86731(9) 0.0362(5) Uani 1 1 d . .
H01Q H 0.8902 0.5268 0.8540 0.043 Uiso 1 1 calc R .
C01R C 0.10975(9) 0.6688(2) 0.09546(9) 0.0427(6) Uani 1 1 d . .
H01R H 0.1265 0.6727 0.0757 0.051 Uiso 1 1 calc R .
C01S C 0.20894(8) 0.62327(16) 0.16222(8) 0.0333(5) Uani 1 1 d . .
H01S H 0.1987 0.5992 0.1312 0.040 Uiso 1 1 calc R .
C01T C 0.56561(9) 0.5858(2) 0.57861(9) 0.0434(6) Uani 1 1 d . .
H01T H 0.5463 0.5748 0.5462 0.052 Uiso 1 1 calc R .
N01U N 0.47840(10) 0.2731(3) 0.53745(12) 0.0688(9) Uani 1 1 d . .
C01V C 0.91734(9) 0.59552(19) 0.74994(10) 0.0418(6) Uani 1 1 d . .
H01V H 0.9430 0.6306 0.7544 0.050 Uiso 1 1 calc R .
C01X C 0.98409(11) 0.5090(2) 0.65602(11) 0.0505(7) Uani 1 1 d . .
H01X H 1.0002 0.5299 0.6378 0.061 Uiso 1 1 calc R .
C01Y C 0.88583(9) 0.61709(18) 0.77088(10) 0.0411(6) Uani 1 1 d . .
H01Y H 0.8899 0.6675 0.7886 0.049 Uiso 1 1 calc R .
C01Z C 0.06251(9) 0.6672(2) 0.08073(9) 0.0455(7) Uani 1 1 d . .
H01Z H 0.0410 0.6695 0.0485 0.055 Uiso 1 1 calc R .
C020 C 0.95992(11) 0.5571(2) 0.67579(11) 0.0511(7) Uani 1 1 d . .
H020 H 0.9563 0.6161 0.6738 0.061 Uiso 1 1 calc R .
C021 C 0.88846(10) 0.6403(3) 1.06462(10) 0.0582(9) Uani 1 1 d . .
H021 H 0.8814 0.6412 1.0922 0.070 Uiso 1 1 calc R .
C022 C 0.48063(11) 0.5742(2) 0.13280(11) 0.0513(7) Uani 1 1 d . .
H022 H 0.4948 0.5894 0.1117 0.062 Uiso 1 1 calc R .
C023 C 0.46114(12) 0.6288(2) 0.15388(12) 0.0533(7) Uani 1 1 d . .
H023 H 0.4589 0.6878 0.1499 0.064 Uiso 1 1 calc R .
C025 C 0.38615(10) 0.6343(3) 0.55067(10) 0.0567(8) Uani 1 1 d . .
H025 H 0.3781 0.6364 0.5775 0.068 Uiso 1 1 calc R .
C028 C 0.35537(10) 0.6404(3) 0.50350(10) 0.0541(8) Uani 1 1 d . .
H028 H 0.3230 0.6476 0.4920 0.065 Uiso 1 1 calc R .
C029 C 0.85731(10) 0.6253(3) 1.01864(10) 0.0561(8) Uani 1 1 d . .
H029 H 0.8254 0.6141 1.0087 0.067 Uiso 1 1 calc R .
N02B N 0.4227(2) 0.7068(3) 0.73017(18) 0.1136(19) Uani 1 1 d . .
O02E O 0.41295(16) 0.7168(3) 0.67871(13) 0.0872(13) Uani 0.75 1 d . P
O02F O 0.44093(14) 0.2597(3) 0.5413(2) 0.147(2) Uani 1 1 d . .
O02L O 0.4742(2) 0.7195(5) 0.74049(19) 0.145(3) Uani 0.75 1 d . P
O1 O 0.48811(10) 0.0354(2) 0.53747(11) 0.0776(7) Uiso 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O003 Zn01 N00A 108.91(9) . 8_465
O003 Zn01 N00D 108.33(9) . 8_566
O003 Zn01 N00F 113.96(9) . 3_455
N00D Zn01 N00A 115.24(8) 8_566 8_465
N00D Zn01 N00F 110.28(9) 8_566 3_455
N00F Zn01 N00A 100.12(9) 3_455 8_465
O003 Zn02 N00E 105.85(9) . .
O003 Zn02 N00G 113.38(8) . 6_566
O003 Zn02 N00H 107.06(9) . .
N00E Zn02 N00G 105.31(9) . 6_566
N00E Zn02 N00H 118.48(9) . .
N00H Zn02 N00G 107.01(9) . 6_566
Zn02 O003 Zn01 121.21(9) . .
C00K N004 C00M 126.39(19) . .
C00K N004 C01R 107.24(19) . .
C01R N004 C00M 126.37(19) . .
C012 N005 C010 126.6(2) . .
C012 N005 C01I 107.24(19) . .
C01I N005 C010 126.0(2) . .
C00Q N006 C01N 116.45(19) . .
C00R N006 C00Q 123.95(19) . .
C00R N006 C01N 119.50(19) . .
C015 N007 C011 126.4(2) . .
C015 N007 C020 107.3(2) . .
C020 N007 C011 126.0(2) . .
C00L N008 C00P 121.02(18) . .
C00L N008 C019 118.59(18) . .
C019 N008 C00P 119.42(18) . .
C01A N009 C00X 125.6(2) . .
C01A N009 C029 107.0(2) . .
C029 N009 C00X 127.3(2) . .
C01A N00A Zn01 132.36(17) . 8_566
C01A N00A C021 106.0(2) . .
C021 N00A Zn01 121.45(17) . 8_566
C018 N00B C00W 125.2(2) . .
C018 N00B C028 107.6(2) . .
C028 N00B C00W 127.2(2) . .
C01P N00C C01H 124.8(2) . .
C01P N00C C023 106.9(2) . .
C023 N00C C01H 127.8(2) . .
C00K N00D Zn01 122.35(16) . 8_465
C00K N00D C01Z 105.99(19) . .
C01Z N00D Zn01 131.03(16) . 8_465
C018 N00E Zn02 131.75(18) . .
C018 N00E C025 106.2(2) . .
C025 N00E Zn02 122.04(17) . .
C015 N00F Zn01 125.6(2) . 3_545
C015 N00F C01X 106.4(2) . .
C01X N00F Zn01 122.90(17) . 3_545
C01P N00G Zn02 126.4(2) . 6_565
C01P N00G C022 106.0(2) . .
C022 N00G Zn02 125.92(17) . 6_565
C012 N00H Zn02 120.60(16) . .
C012 N00H C01T 106.2(2) . .
C01T N00H Zn02 133.08(17) . .
N004 C00K H00K 124.5 . .
N00D C00K N004 110.92(19) . .
N00D C00K H00K 124.5 . .
C014 C00L N008 118.9(2) . .
C01D C00L N008 122.3(2) . .
C01D C00L C014 118.8(2) . .
C00N C00M N004 119.7(2) . .
C01S C00M N004 119.6(2) . .
C01S C00M C00N 120.7(2) . .
C00M C00N H00N 120.3 . .
C00Z C00N C00M 119.4(2) . .
C00Z C00N H00N 120.3 . .
C010 C00O H00O 120.1 . .
C010 C00O C01E 119.9(2) . .
C01E C00O H00O 120.1 . .
C00Z C00P N008 120.6(2) . .
C00Z C00P C01G 118.7(2) . .
C01G C00P N008 120.7(2) . .
C00S C00Q N006 118.9(2) . .
C01E C00Q N006 122.5(2) . .
C01E C00Q C00S 118.6(2) . .
C017 C00R N006 122.2(2) . .
C017 C00R C01Q 118.4(2) . .
C01Q C00R N006 119.4(2) . .
C00Q C00S H00S 119.6 . .
C01M C00S C00Q 120.9(2) . .
C01M C00S H00S 119.6 . .
C00X C00T H00T 120.0 . .
C017 C00T H00T 120.0 . .
C017 C00T C00X 120.0(2) . .
C013 C00U H00U 119.8 . .
C013 C00U C019 120.3(2) . .
C019 C00U H00U 119.8 . .
C00W C00V H00V 120.5 . .
C01D C00V H00V 120.5 . .
C01D C00V C00W 119.0(2) . .
C00V C00W N00B 119.9(2) . .
C01F C00W N00B 119.0(2) . .
C01F C00W C00V 121.1(2) . .
C00T C00X N009 119.6(2) . .
C01J C00X N009 120.2(2) . .
C01J C00X C00T 120.2(2) . .
C011 C00Y H00Y 120.5 . .
C01B C00Y H00Y 120.5 . .
C01B C00Y C011 119.0(2) . .
C00N C00Z C00P 121.1(2) . .
C00N C00Z H00Z 119.5 . .
C00P C00Z H00Z 119.5 . .
C00O C010 N005 119.6(2) . .
C00O C010 C01M 120.4(2) . .
C01M C010 N005 119.9(2) . .
C00Y C011 N007 118.9(2) . .
C01V C011 N007 120.1(2) . .
C01V C011 C00Y 121.0(2) . .
N005 C012 H012 124.4 . .
N00H C012 N005 111.2(2) . .
N00H C012 H012 124.4 . .
C00U C013 H013 120.3 . .
C01H C013 C00U 119.4(2) . .
C01H C013 H013 120.3 . .
C00L C014 H014 119.7 . .
C01F C014 C00L 120.6(2) . .
C01F C014 H014 119.7 . .
N007 C015 H015 124.7 . .
N00F C015 N007 110.7(2) . .
N00F C015 H015 124.7 . .
C00R C017 H017 119.7 . .
C00T C017 C00R 120.6(2) . .
C00T C017 H017 119.7 . .
N00B C018 H018 124.6 . .
N00E C018 N00B 110.7(2) . .
N00E C018 H018 124.6 . .
C00U C019 N008 120.1(2) . .
C01L C019 N008 120.7(2) . .
C01L C019 C00U 119.2(2) . .
N009 C01A H01A 124.4 . .
N00A C01A N009 111.1(2) . .
N00A C01A H01A 124.4 . .
C00Y C01B H01B 119.5 . .
C00Y C01B C01N 121.0(2) . .
C01N C01B H01B 119.5 . .
C00L C01D C00V 120.8(2) . .
C00L C01D H01D 119.6 . .
C00V C01D H01D 119.6 . .
C00O C01E C00Q 120.4(2) . .
C00O C01E H01E 119.8 . .
C00Q C01E H01E 119.8 . .
C00W C01F C014 119.7(2) . .
C00W C01F H01F 120.2 . .
C014 C01F H01F 120.2 . .
C00P C01G H01G 119.8 . .
C01S C01G C00P 120.3(2) . .
C01S C01G H01G 119.8 . .
C013 C01H N00C 118.7(2) . .
C01K C01H N00C 120.3(2) . .
C01K C01H C013 120.8(2) . .
N005 C01I H01I 127.1 . .
C01T C01I N005 105.8(2) . .
C01T C01I H01I 127.1 . .
C00X C01J H01J 120.0 . .
C00X C01J C01Q 120.1(2) . .
C01Q C01J H01J 120.0 . .
C01H C01K H01K 120.1 . .
C01H C01K C01L 119.8(2) . .
C01L C01K H01K 120.1 . .
C019 C01L H01L 119.9 . .
C01K C01L C019 120.2(2) . .
C01K C01L H01L 119.9 . .
C00S C01M C010 119.8(2) . .
C00S C01M H01M 120.1 . .
C010 C01M H01M 120.1 . .
C01B C01N N006 120.5(2) . .
C01B C01N C01Y 119.4(2) . .
C01Y C01N N006 120.1(2) . .
N00C C01P H01P 124.5 . .
N00G C01P N00C 111.0(2) . .
N00G C01P H01P 124.5 . .
C00R C01Q H01Q 119.6 . .
C01J C01Q C00R 120.7(2) . .
C01J C01Q H01Q 119.6 . .
N004 C01R H01R 126.9 . .
C01Z C01R N004 106.2(2) . .
C01Z C01R H01R 126.9 . .
C00M C01S C01G 119.8(2) . .
C00M C01S H01S 120.1 . .
C01G C01S H01S 120.1 . .
N00H C01T H01T 125.2 . .
C01I C01T N00H 109.6(2) . .
C01I C01T H01T 125.2 . .
O00I N01U O00J 120.6(3) . .
O02F N01U O00I 122.6(4) . .
O02F N01U O00J 116.8(4) . .
C011 C01V H01V 120.2 . .
C011 C01V C01Y 119.6(2) . .
C01Y C01V H01V 120.2 . .
N00F C01X H01X 125.3 . .
C020 C01X N00F 109.3(2) . .
C020 C01X H01X 125.3 . .
C01N C01Y H01Y 120.0 . .
C01V C01Y C01N 120.0(2) . .
C01V C01Y H01Y 120.0 . .
N00D C01Z H01Z 125.2 . .
C01R C01Z N00D 109.6(2) . .
C01R C01Z H01Z 125.2 . .
N007 C020 H020 126.9 . .
C01X C020 N007 106.3(3) . .
C01X C020 H020 126.9 . .
N00A C021 H021 125.4 . .
C029 C021 N00A 109.3(2) . .
C029 C021 H021 125.4 . .
N00G C022 H022 125.3 . .
C023 C022 N00G 109.4(2) . .
C023 C022 H022 125.3 . .
N00C C023 H023 126.7 . .
C022 C023 N00C 106.6(3) . .
C022 C023 H023 126.7 . .
N00E C025 H025 125.2 . .
C028 C025 N00E 109.7(2) . .
C028 C025 H025 125.2 . .
N00B C028 H028 127.1 . .
C025 C028 N00B 105.9(2) . .
C025 C028 H028 127.1 . .
N009 C029 H029 126.7 . .
C021 C029 N009 106.5(2) . .
C021 C029 H029 126.7 . .
O01C N02B O01O 129.9(3) . .
O01C N02B O02E 110.6(4) . .
O01C N02B O02L 98.6(5) . .
O01O N02B O02E 109.3(4) . .
O01O N02B O02L 112.0(5) . .
O02E N02B O02L 87.8(3) . .
O02L O02L N02B 167.6(5) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O003 1.917(2) .
Zn01 N00A 2.011(2) 8_465
Zn01 N00D 1.9951(19) 8_566
Zn01 N00F 2.007(2) 3_455
Zn02 O003 1.915(2) .
Zn02 N00E 1.993(2) .
Zn02 N00G 2.007(2) 6_566
Zn02 N00H 1.993(2) .
N004 C00K 1.343(3) .
N004 C00M 1.434(3) .
N004 C01R 1.382(3) .
N005 C010 1.434(3) .
N005 C012 1.338(3) .
N005 C01I 1.397(3) .
N006 C00Q 1.424(3) .
N006 C00R 1.415(3) .
N006 C01N 1.426(3) .
N007 C011 1.433(3) .
N007 C015 1.342(4) .
N007 C020 1.390(4) .
N008 C00L 1.419(3) .
N008 C00P 1.425(3) .
N008 C019 1.422(3) .
N009 C00X 1.436(3) .
N009 C01A 1.346(3) .
N009 C029 1.378(3) .
N00A Zn01 2.011(2) 8_566
N00A C01A 1.317(3) .
N00A C021 1.382(3) .
N00B C00W 1.437(3) .
N00B C018 1.344(3) .
N00B C028 1.375(3) .
N00C C01H 1.432(3) .
N00C C01P 1.336(4) .
N00C C023 1.383(4) .
N00D Zn01 1.9951(19) 8_465
N00D C00K 1.326(3) .
N00D C01Z 1.374(3) .
N00E C018 1.321(3) .
N00E C025 1.369(4) .
N00F Zn01 2.007(2) 3_545
N00F C015 1.329(3) .
N00F C01X 1.378(4) .
N00G Zn02 2.007(2) 6_565
N00G C01P 1.324(3) .
N00G C022 1.375(4) .
N00H C012 1.327(3) .
N00H C01T 1.378(3) .
O00I N01U 1.240(4) .
O00J N01U 1.273(5) .
C00K H00K 0.9300 .
C00L C014 1.408(3) .
C00L C01D 1.388(3) .
C00M C00N 1.387(3) .
C00M C01S 1.383(3) .
C00N H00N 0.9300 .
C00N C00Z 1.382(3) .
C00O H00O 0.9300 .
C00O C010 1.385(3) .
C00O C01E 1.389(3) .
C00P C00Z 1.394(3) .
C00P C01G 1.403(3) .
C00Q C00S 1.405(3) .
C00Q C01E 1.397(3) .
C00R C017 1.397(3) .
C00R C01Q 1.399(3) .
C00S H00S 0.9300 .
C00S C01M 1.376(3) .
C00T H00T 0.9300 .
C00T C00X 1.388(3) .
C00T C017 1.387(3) .
C00U H00U 0.9300 .
C00U C013 1.386(3) .
C00U C019 1.396(3) .
C00V H00V 0.9300 .
C00V C00W 1.398(3) .
C00V C01D 1.389(3) .
C00W C01F 1.371(3) .
C00X C01J 1.375(3) .
C00Y H00Y 0.9300 .
C00Y C011 1.391(4) .
C00Y C01B 1.381(3) .
C00Z H00Z 0.9300 .
C010 C01M 1.388(3) .
C011 C01V 1.374(4) .
C012 H012 0.9300 .
C013 H013 0.9300 .
C013 C01H 1.385(3) .
C014 H014 0.9300 .
C014 C01F 1.384(3) .
C015 H015 0.9300 .
C017 H017 0.9300 .
C018 H018 0.9300 .
C019 C01L 1.393(3) .
C01A H01A 0.9300 .
C01B H01B 0.9300 .
C01B C01N 1.382(4) .
O01C N02B 1.114(4) .
C01D H01D 0.9300 .
C01E H01E 0.9300 .
C01F H01F 0.9300 .
C01G H01G 0.9300 .
C01G C01S 1.389(3) .
C01H C01K 1.380(4) .
C01I H01I 0.9300 .
C01I C01T 1.355(4) .
C01J H01J 0.9300 .
C01J C01Q 1.387(3) .
C01K H01K 0.9300 .
C01K C01L 1.385(4) .
C01L H01L 0.9300 .
C01M H01M 0.9300 .
C01N C01Y 1.394(4) .
O01O N02B 1.228(5) .
C01P H01P 0.9300 .
C01Q H01Q 0.9300 .
C01R H01R 0.9300 .
C01R C01Z 1.350(3) .
C01S H01S 0.9300 .
C01T H01T 0.9300 .
N01U O02F 1.229(4) .
C01V H01V 0.9300 .
C01V C01Y 1.393(4) .
C01X H01X 0.9300 .
C01X C020 1.350(4) .
C01Y H01Y 0.9300 .
C01Z H01Z 0.9300 .
C020 H020 0.9300 .
C021 H021 0.9300 .
C021 C029 1.349(4) .
C022 H022 0.9300 .
C022 C023 1.338(4) .
C023 H023 0.9300 .
C025 H025 0.9300 .
C025 C028 1.355(4) .
C028 H028 0.9300 .
C029 H029 0.9300 .
N02B O02E 1.452(5) .
N02B O02L 1.512(8) .
O02L O02L 1.467(12) 2_656
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 0.250 0.650 0.000 876 298 ' '
2 0.750 0.150 0.000 876 298 ' '
3 0.028 0.296 0.151 25 2 ' '
4 0.528 0.796 0.151 25 2 ' '
5 0.499 0.749 0.251 18 1 ' '
6 0.999 0.249 0.251 18 1 ' '
7 0.250 0.783 0.500 876 298 ' '
8 0.472 0.797 0.350 23 1 ' '
9 0.750 0.283 0.500 876 298 ' '
10 0.972 0.297 0.350 23 1 ' '
11 0.028 0.704 0.651 24 1 ' '
12 0.528 0.204 0.651 24 1 ' '
13 0.499 0.251 0.751 18 1 ' '
14 0.999 0.751 0.751 18 1 ' '
15 0.472 0.203 0.850 23 1 ' '
16 0.972 0.703 0.850 23 1 ' '
