#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:56:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347762.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_4347762
loop_
_publ_author_name
'Wu, Xin'
'Xu, Zhong-Xuan'
'Wang, Fei'
'Zhang, Jian'
_publ_section_title
;
 Catenation of Homochiral Metal-Organic Nanocages or Nanotubes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5095
_journal_page_last               5097
_journal_paper_doi               10.1021/acs.inorgchem.6b00574
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C162 H234 N36 O54 Zn9'
_chemical_formula_weight         4138.17
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   25.64620(10)
_cell_length_b                   25.64620(10)
_cell_length_c                   25.6573(2)
_cell_measurement_reflns_used    19619
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.4500
_cell_measurement_theta_min      3.8300
_cell_volume                     14614.62(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36304
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.359
_diffrn_reflns_theta_min         3.447
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75513
_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            colorless
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         3.247
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 5418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         16750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1982P)²+14.7394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2627
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    0.727
_reflns_Friedel_fraction_max     0.671
_reflns_number_gt                15503
_reflns_number_total             16750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00574_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        14614.62(16)
_cod_database_code               4347762
_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.
;
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.830
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.82157(5) 0.19137(4) 0.43872(4) 0.0494(3) Uani 1 1 d . .
C1 C 1.0386(2) 0.4963(3) 0.4335(2) 0.0313(11) Uani 1 1 d . .
C2 C 1.0813(2) 0.5195(3) 0.4744(2) 0.0315(11) Uani 1 1 d . .
H2A H 1.0964 0.4963 0.4882 0.038 Uiso 1 1 calc R U
C3 C 1.1004(3) 0.5763(3) 0.4938(2) 0.0317(11) Uani 1 1 d . .
C4 C 1.0773(2) 0.6117(2) 0.4736(2) 0.0300(10) Uani 1 1 d . .
H4A H 1.0907 0.6503 0.4863 0.036 Uiso 1 1 calc R U
C5 C 1.0342(2) 0.5882(3) 0.4344(2) 0.0310(11) Uani 1 1 d . .
C6 C 1.0145(3) 0.5309(3) 0.4152(2) 0.0343(11) Uani 1 1 d . .
H6A H 0.9847 0.5153 0.3897 0.041 Uiso 1 1 calc R U
C7 C 1.0200(3) 0.4343(3) 0.4151(2) 0.0366(12) Uani 1 1 d . .
C8 C 0.9526(3) 0.3488(3) 0.3626(2) 0.0389(13) Uani 1 1 d . .
H8C H 0.9856 0.3400 0.3628 0.047 Uiso 1 1 calc R U
C9 C 0.9270(4) 0.3386(3) 0.3074(3) 0.0507(16) Uani 1 1 d . .
H9C H 0.9116 0.2973 0.2977 0.076 Uiso 1 1 calc R U
H9D H 0.8952 0.3480 0.3062 0.076 Uiso 1 1 calc R U
H9E H 0.9583 0.3642 0.2835 0.076 Uiso 1 1 calc R U
C10 C 0.9031(3) 0.3046(3) 0.4005(2) 0.0363(12) Uani 1 1 d . .
C11 C 1.1444(3) 0.6029(3) 0.5379(2) 0.0328(11) Uani 1 1 d . .
C12 C 1.1946(3) 0.5913(3) 0.6126(2) 0.0351(12) Uani 1 1 d . .
H12C H 1.2247 0.6335 0.6062 0.042 Uiso 1 1 calc R U
C13 C 1.2276(3) 0.5574(4) 0.6262(3) 0.0454(15) Uani 1 1 d . .
H13A H 1.2514 0.5745 0.6569 0.068 Uiso 1 1 calc R U
H13B H 1.1987 0.5158 0.6323 0.068 Uiso 1 1 calc R U
H13C H 1.2533 0.5605 0.5977 0.068 Uiso 1 1 calc R U
C14 C 1.1558(3) 0.5890(3) 0.6585(2) 0.0368(12) Uani 1 1 d . .
C15 C 1.0048(3) 0.6221(3) 0.4129(2) 0.0332(11) Uani 1 1 d . .
C16 C 0.9913(3) 0.7085(3) 0.4102(3) 0.0397(13) Uani 1 1 d . .
H16A H 0.9868 0.7030 0.3724 0.048 Uiso 1 1 calc R U
C17 C 1.0269(4) 0.7751(3) 0.4207(4) 0.0541(17) Uani 1 1 d . .
H17A H 1.0048 0.7937 0.4083 0.081 Uiso 1 1 calc R U
H17B H 1.0337 0.7819 0.4574 0.081 Uiso 1 1 calc R U
H17C H 1.0648 0.7921 0.4029 0.081 Uiso 1 1 calc R U
C18 C 0.9280(3) 0.6792(3) 0.4338(2) 0.0376(12) Uani 1 1 d . .
C19 C 1.0270(4) 0.5102(4) 1.0703(2) 0.0489(16) Uani 1 1 d . .
C20 C 1.0760(3) 0.5263(3) 1.0380(2) 0.0459(14) Uani 1 1 d . .
H20A H 1.0879 0.4983 1.0300 0.055 Uiso 1 1 calc R U
C21 C 1.1074(3) 0.5842(3) 1.0175(2) 0.0457(15) Uani 1 1 d . .
C22 C 1.0903(3) 0.6262(3) 1.0301(2) 0.0402(13) Uani 1 1 d . .
H22A H 1.1122 0.6653 1.0173 0.048 Uiso 1 1 calc R U
C23 C 1.0398(3) 0.6098(3) 1.0622(2) 0.0421(13) Uani 1 1 d . .
C24 C 1.0078(3) 0.5513(3) 1.0817(2) 0.0436(14) Uani 1 1 d . .
H24A H 0.9738 0.5397 1.1022 0.052 Uiso 1 1 calc R U
C25 C 0.9881(4) 0.4481(4) 1.0928(3) 0.0577(19) Uani 1 1 d . .
C26 C 0.9611(4) 0.3424(3) 1.0901(3) 0.0559(19) Uani 1 1 d . .
H26A H 0.9387 0.3414 1.1214 0.067 Uiso 1 1 calc R U
C28 C 0.9151(4) 0.3052(4) 1.0475(3) 0.062(2) Uani 1 1 d . .
C29 C 1.1558(3) 0.5974(3) 0.9776(3) 0.0452(14) Uani 1 1 d . .
C30 C 1.2052(3) 0.6499(3) 0.8989(2) 0.0427(14) Uani 1 1 d . .
H30A H 1.2130 0.6162 0.8961 0.051 Uiso 1 1 calc R U
C31 C 1.2647(4) 0.7084(5) 0.9000(3) 0.063(2) Uani 1 1 d . .
H31A H 1.2867 0.7120 0.8686 0.094 Uiso 1 1 calc R U
H31B H 1.2575 0.7416 0.9025 0.094 Uiso 1 1 calc R U
H31C H 1.2878 0.7086 0.9295 0.094 Uiso 1 1 calc R U
C32 C 1.1679(3) 0.6489(3) 0.8517(2) 0.0425(14) Uani 1 1 d . .
C33 C 1.0221(3) 0.6559(3) 1.0733(3) 0.0467(15) Uani 1 1 d . .
C34 C 0.9430(4) 0.6760(4) 1.0987(3) 0.0546(17) Uani 1 1 d . .
H34A H 0.9740 0.7169 1.0891 0.065 Uiso 1 1 calc R U
C35 C 0.9236(5) 0.6782(5) 1.1561(4) 0.074(3) Uani 1 1 d . .
H35A H 0.9063 0.7038 1.1579 0.111 Uiso 1 1 calc R U
H35B H 0.8943 0.6383 1.1672 0.111 Uiso 1 1 calc R U
H35C H 0.9582 0.6937 1.1785 0.111 Uiso 1 1 calc R U
C36 C 0.8902(4) 0.6583(4) 1.0635(3) 0.0604(19) Uani 1 1 d . .
C37 C 0.7925(4) 0.2009(4) 0.5456(3) 0.0525(16) Uani 1 1 d . .
H37A H 0.7719 0.1571 0.5497 0.063 Uiso 1 1 calc R U
C38 C 0.7743(5) 0.2265(6) 0.5894(4) 0.075(3) Uani 1 1 d . .
H38A H 0.7310 0.2097 0.5891 0.090 Uiso 1 1 calc R U
H38B H 0.7932 0.2699 0.5854 0.090 Uiso 1 1 calc R U
C39 C 0.7947(6) 0.2109(7) 0.6431(4) 0.093(3) Uani 1 1 d . .
H39A H 0.7815 0.2258 0.6720 0.112 Uiso 1 1 calc R U
H39B H 0.7764 0.1676 0.6467 0.112 Uiso 1 1 calc R U
C41 C 0.8806(4) 0.2148(5) 0.5992(4) 0.074(3) Uani 1 1 d . .
H41A H 0.9241 0.2335 0.5987 0.089 Uiso 1 1 calc R U
H41B H 0.8641 0.1719 0.6044 0.089 Uiso 1 1 calc R U
C42 C 0.8595(4) 0.2248(4) 0.5474(3) 0.0523(16) Uani 1 1 d . .
H42A H 0.8795 0.2684 0.5417 0.063 Uiso 1 1 calc R U
C43 C 1.0094(3) 0.5976(4) 0.7331(3) 0.0514(16) Uani 1 1 d . .
H43A H 1.0020 0.5732 0.7017 0.062 Uiso 1 1 calc R U
C44 C 0.9585(5) 0.6134(6) 0.7364(4) 0.074(3) Uani 1 1 d . .
H44A H 0.9582 0.6342 0.7049 0.088 Uiso 1 1 calc R U
H44B H 0.9657 0.6400 0.7658 0.088 Uiso 1 1 calc R U
C45 C 0.8972(5) 0.5556(7) 0.7430(5) 0.095(4) Uani 1 1 d . .
H45A H 0.8661 0.5662 0.7474 0.114 Uiso 1 1 calc R U
H45B H 0.8881 0.5313 0.7117 0.114 Uiso 1 1 calc R U
C46 C 0.8967(5) 0.5201(7) 0.7880(5) 0.096(4) Uani 1 1 d . .
H46A H 0.8577 0.4838 0.7908 0.115 Uiso 1 1 calc R U
H46B H 0.9036 0.5433 0.8197 0.115 Uiso 1 1 calc R U
C47 C 0.9473(6) 0.5029(6) 0.7816(4) 0.085(3) Uani 1 1 d . .
H47A H 0.9467 0.4789 0.8110 0.101 Uiso 1 1 calc R U
H47B H 0.9405 0.4795 0.7501 0.101 Uiso 1 1 calc R U
C48 C 1.0069(4) 0.5595(4) 0.7787(3) 0.0573(18) Uani 1 1 d . .
H48A H 1.0126 0.5825 0.8108 0.069 Uiso 1 1 calc R U
C49 C 0.7883(7) 0.5766(9) 0.9039(7) 0.123(6) Uani 1 1 d . .
H49A H 0.8115 0.5556 0.9035 0.148 Uiso 1 1 calc R U
C50 C 0.7810(9) 0.5912(12) 0.8491(6) 0.136(7) Uani 1 1 d . .
H50A H 0.7594 0.6132 0.8494 0.163 Uiso 1 1 calc R U
H50B H 0.8207 0.6176 0.8346 0.163 Uiso 1 1 calc R U
C54 C 0.7280(7) 0.5358(9) 0.9302(7) 0.127(7) Uani 1 1 d . .
H54A H 0.7019 0.5535 0.9293 0.152 Uiso 1 1 calc R U
N1 N 0.9763(2) 0.4103(2) 0.3786(2) 0.0367(10) Uani 1 1 d . .
H1A H 0.9627 0.4318 0.3649 0.044 Uiso 1 1 calc R U
N2 N 1.1576(2) 0.5678(2) 0.56640(18) 0.0334(10) Uani 1 1 d . .
H2B H 1.1441 0.5309 0.5574 0.040 Uiso 1 1 calc R U
N3 N 1.0237(2) 0.6788(2) 0.4285(2) 0.0366(10) Uani 1 1 d . .
H3A H 1.0542 0.6972 0.4489 0.044 Uiso 1 1 calc R U
N4 N 0.9989(4) 0.4047(3) 1.0749(3) 0.0617(17) Uani 1 1 d . .
H4B H 1.0288 0.4143 1.0542 0.074 Uiso 1 1 calc R U
N5 N 1.1698(2) 0.6421(3) 0.9464(2) 0.0397(11) Uani 1 1 d . .
H5A H 1.1583 0.6676 0.9535 0.048 Uiso 1 1 calc R U
N6 N 0.9693(3) 0.6379(3) 1.0936(3) 0.0518(14) Uani 1 1 d . .
H6B H 0.9490 0.6014 1.1045 0.062 Uiso 1 1 calc R U
N7 N 0.7783(3) 0.2147(3) 0.4932(2) 0.0474(12) Uani 1 1 d . .
H7A H 0.7905 0.2537 0.4908 0.057 Uiso 1 1 calc R U
H7B H 0.7387 0.1940 0.4878 0.057 Uiso 1 1 calc R U
N8 N 0.8784(3) 0.1986(3) 0.5039(3) 0.0559(15) Uani 1 1 d . .
H8A H 0.8728 0.1625 0.5128 0.067 Uiso 1 1 calc R U
H8B H 0.9171 0.2226 0.4961 0.067 Uiso 1 1 calc R U
N9 N 1.0686(3) 0.6513(3) 0.7271(2) 0.0507(14) Uani 1 1 d . .
H9A H 1.0707 0.6812 0.7463 0.061 Uiso 1 1 calc R U
H9B H 1.0745 0.6629 0.6939 0.061 Uiso 1 1 calc R U
N10 N 1.0586(3) 0.5486(3) 0.7728(3) 0.0598(17) Uani 1 1 d . .
H10A H 1.0507 0.5208 0.7486 0.072 Uiso 1 1 calc R U
H10B H 1.0661 0.5361 0.8028 0.072 Uiso 1 1 calc R U
N11 N 0.7356(6) 0.5198(7) 0.9833(5) 0.111(4) Uani 1 1 d . .
H11A H 0.7528 0.4970 0.9837 0.133 Uiso 1 1 calc R U
H11B H 0.7008 0.5012 1.0004 0.133 Uiso 1 1 calc R U
N12 N 0.8195(4) 0.6294(5) 0.9375(3) 0.081(3) Uani 1 1 d . .
H12A H 0.8113 0.6577 0.9276 0.097 Uiso 1 1 calc R U
H12B H 0.8591 0.6444 0.9355 0.097 Uiso 1 1 calc R U
O1 O 1.0428(2) 0.4070(2) 0.4333(2) 0.0489(11) Uani 1 1 d . .
O2 O 0.8853(2) 0.2491(2) 0.3918(2) 0.0477(11) Uani 1 1 d . .
O3 O 0.8844(2) 0.3242(2) 0.43570(17) 0.0395(9) Uani 1 1 d . .
O4 O 1.1667(2) 0.6576(2) 0.54781(18) 0.0426(10) Uani 1 1 d . .
O5 O 1.1842(2) 0.6306(2) 0.69336(19) 0.0495(12) Uani 1 1 d . .
O6 O 1.1032(2) 0.5512(2) 0.66169(17) 0.0431(10) Uani 1 1 d . .
O7 O 0.9624(2) 0.5955(2) 0.38063(17) 0.0422(10) Uani 1 1 d . .
O8 O 0.9161(2) 0.6505(2) 0.47517(19) 0.0462(10) Uani 1 1 d . .
O9 O 0.8894(2) 0.6861(2) 0.40881(19) 0.0445(10) Uani 1 1 d . .
O10 O 0.9489(4) 0.4377(3) 1.1254(3) 0.0758(19) Uani 1 1 d . .
O11 O 0.8739(4) 0.2547(3) 1.0635(3) 0.083(2) Uani 1 1 d . .
O12 O 0.9207(3) 0.3246(3) 1.0029(2) 0.0682(16) Uani 1 1 d . .
O13 O 1.1811(3) 0.5678(3) 0.9767(2) 0.0640(15) Uani 1 1 d . .
O14 O 1.1191(2) 0.6470(3) 0.85611(18) 0.0506(11) Uani 1 1 d . .
O15 O 1.1915(2) 0.6486(3) 0.80750(19) 0.0527(12) Uani 1 1 d . .
O16 O 1.0563(3) 0.7086(3) 1.0610(3) 0.0638(14) Uani 1 1 d . .
O17 O 0.8798(4) 0.6962(4) 1.0457(4) 0.092(2) Uani 1 1 d . .
O18 O 0.8579(2) 0.6022(3) 1.0519(2) 0.0541(12) Uani 1 1 d . .
Zn2 Zn 1.13336(5) 0.63211(6) 0.75045(4) 0.0580(3) Uani 1 1 d . .
Zn3 Zn 0.79073(6) 0.60296(7) 1.01157(5) 0.0730(4) Uani 1 1 d . .
C27 C 1.0003(6) 0.3159(6) 1.1039(6) 0.099(4) Uani 1 1 d . .
H27A H 0.9753 0.2745 1.1139 0.148 Uiso 1 1 calc R U
H27B H 1.0241 0.3181 1.0742 0.148 Uiso 1 1 calc R U
H27C H 1.0263 0.3381 1.1323 0.148 Uiso 1 1 calc R U
C40 C 0.8624(6) 0.2397(6) 0.6440(4) 0.083(3) Uani 1 1 d . .
H40A H 0.8809 0.2830 0.6407 0.100 Uiso 1 1 calc R U
H40B H 0.8754 0.2307 0.6766 0.100 Uiso 1 1 calc R U
C53 C 0.6963(8) 0.4691(14) 0.8994(10) 0.223(19) Uani 1 1 d . .
H53A H 0.7226 0.4520 0.8990 0.268 Uiso 1 1 calc R U
H53B H 0.6579 0.4405 0.9147 0.268 Uiso 1 1 calc R U
C52 C 0.6890(13) 0.4895(18) 0.8449(13) 0.26(2) Uani 1 1 d . .
H52A H 0.6606 0.5040 0.8474 0.309 Uiso 1 1 calc R U
H52B H 0.6713 0.4547 0.8222 0.309 Uiso 1 1 calc R U
C51 C 0.7515(11) 0.5428(14) 0.8172(8) 0.188(13) Uani 1 1 d . .
H51A H 0.7776 0.5267 0.8089 0.225 Uiso 1 1 calc R U
H51B H 0.7414 0.5553 0.7848 0.225 Uiso 1 1 calc R U
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
O2 Zn1 O9 105.1(2) . 3_665
O2 Zn1 N7 124.3(2) . .
O9 Zn1 N7 128.8(2) 3_665 .
O2 Zn1 N8 97.9(2) . .
O9 Zn1 N8 103.8(2) 3_665 .
N7 Zn1 N8 83.6(3) . .
C6 C1 C2 118.6(5) . .
C6 C1 C7 124.5(5) . .
C2 C1 C7 116.8(5) . .
C3 C2 C1 120.4(5) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 120.4(5) . .
C2 C3 C11 122.9(5) . .
C4 C3 C11 116.7(5) . .
C5 C4 C3 119.2(5) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C6 C5 C4 120.4(5) . .
C6 C5 C15 117.3(5) . .
C4 C5 C15 122.2(5) . .
C5 C6 C1 120.9(5) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
O1 C7 N1 122.5(6) . .
O1 C7 C1 120.4(5) . .
N1 C7 C1 117.1(5) . .
N1 C8 C9 111.2(6) . .
N1 C8 C10 111.5(5) . .
C9 C8 C10 109.4(5) . .
N1 C8 H8C 108.2 . .
C9 C8 H8C 108.2 . .
C10 C8 H8C 108.2 . .
C8 C9 H9C 109.5 . .
C8 C9 H9D 109.5 . .
H9C C9 H9D 109.5 . .
C8 C9 H9E 109.5 . .
H9C C9 H9E 109.5 . .
H9D C9 H9E 109.5 . .
O3 C10 O2 125.7(6) . .
O3 C10 C8 120.1(6) . .
O2 C10 C8 114.2(5) . .
O4 C11 N2 121.4(5) . .
O4 C11 C3 118.8(5) . .
N2 C11 C3 119.8(5) . .
N2 C12 C14 109.8(5) . .
N2 C12 C13 112.5(5) . .
C14 C12 C13 109.8(5) . .
N2 C12 H12C 108.2 . .
C14 C12 H12C 108.2 . .
C13 C12 H12C 108.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O6 C14 O5 123.6(6) . .
O6 C14 C12 122.0(5) . .
O5 C14 C12 114.4(5) . .
O7 C15 N3 121.7(5) . .
O7 C15 C5 118.2(5) . .
N3 C15 C5 120.1(5) . .
N3 C16 C17 110.8(6) . .
N3 C16 C18 111.0(5) . .
C17 C16 C18 112.2(6) . .
N3 C16 H16A 107.5 . .
C17 C16 H16A 107.5 . .
C18 C16 H16A 107.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O8 C18 O9 122.8(6) . .
O8 C18 C16 120.9(6) . .
O9 C18 C16 116.4(5) . .
C20 C19 C24 120.7(7) . .
C20 C19 C25 124.3(7) . .
C24 C19 C25 114.9(7) . .
C19 C20 C21 119.8(7) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C20 C21 C22 120.1(6) . .
C20 C21 C29 117.9(7) . .
C22 C21 C29 121.7(6) . .
C21 C22 C23 120.2(6) . .
C21 C22 H22A 119.9 . .
C23 C22 H22A 119.9 . .
C24 C23 C22 119.4(7) . .
C24 C23 C33 122.4(6) . .
C22 C23 C33 118.2(6) . .
C23 C24 C19 119.7(6) . .
C23 C24 H24A 120.1 . .
C19 C24 H24A 120.1 . .
O10 C25 N4 122.3(8) . .
O10 C25 C19 121.6(8) . .
N4 C25 C19 116.1(7) . .
N4 C26 C27 109.3(8) . .
N4 C26 C28 112.1(7) . .
C27 C26 C28 111.3(8) . .
N4 C26 H26A 108.0 . .
C27 C26 H26A 108.0 . .
C28 C26 H26A 108.0 . .
O12 C28 O11 126.1(9) . .
O12 C28 C26 120.7(8) . .
O11 C28 C26 113.1(7) . .
O13 C29 N5 122.8(7) . .
O13 C29 C21 120.4(7) . .
N5 C29 C21 116.8(6) . .
N5 C30 C31 111.6(6) . .
N5 C30 C32 108.2(5) . .
C31 C30 C32 110.0(6) . .
N5 C30 H30A 109.0 . .
C31 C30 H30A 109.0 . .
C32 C30 H30A 109.0 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O14 C32 O15 123.5(6) . .
O14 C32 C30 122.7(6) . .
O15 C32 C30 113.8(6) . .
O16 C33 N6 122.5(8) . .
O16 C33 C23 119.4(7) . .
N6 C33 C23 118.1(7) . .
N6 C34 C36 113.5(7) . .
N6 C34 C35 112.0(7) . .
C36 C34 C35 108.8(7) . .
N6 C34 H34A 107.4 . .
C36 C34 H34A 107.4 . .
C35 C34 H34A 107.4 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O17 C36 O18 122.1(9) . .
O17 C36 C34 120.7(9) . .
O18 C36 C34 117.2(8) . .
O17 C36 Zn3 72.3(6) . .
O18 C36 Zn3 50.2(4) . .
C34 C36 Zn3 166.5(7) . .
N7 C37 C38 114.2(7) . .
N7 C37 C42 107.3(6) . .
C38 C37 C42 109.9(7) . .
N7 C37 H37A 108.4 . .
C38 C37 H37A 108.4 . .
C42 C37 H37A 108.4 . .
C37 C38 C39 109.1(9) . .
C37 C38 H38A 109.9 . .
C39 C38 H38A 109.9 . .
C37 C38 H38B 109.9 . .
C39 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C40 C39 C38 109.3(10) . .
C40 C39 H39A 109.8 . .
C38 C39 H39A 109.8 . .
C40 C39 H39B 109.8 . .
C38 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
C42 C41 C40 112.9(10) . .
C42 C41 H41A 109.0 . .
C40 C41 H41A 109.0 . .
C42 C41 H41B 109.0 . .
C40 C41 H41B 109.0 . .
H41A C41 H41B 107.8 . .
C41 C42 N8 110.7(8) . .
C41 C42 C37 113.0(7) . .
N8 C42 C37 110.6(6) . .
C41 C42 H42A 107.4 . .
N8 C42 H42A 107.4 . .
C37 C42 H42A 107.4 . .
N9 C43 C48 112.4(6) . .
N9 C43 C44 112.0(8) . .
C48 C43 C44 111.1(7) . .
N9 C43 H43A 107.0 . .
C48 C43 H43A 107.0 . .
C44 C43 H43A 107.0 . .
C43 C44 C45 110.1(10) . .
C43 C44 H44A 109.7 . .
C45 C44 H44A 109.7 . .
C43 C44 H44B 109.6 . .
C45 C44 H44B 109.6 . .
H44A C44 H44B 108.2 . .
C46 C45 C44 111.8(10) . .
C46 C45 H45A 109.3 . .
C44 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 107.9 . .
C45 C46 C47 109.8(11) . .
C45 C46 H46A 109.7 . .
C47 C46 H46A 109.7 . .
C45 C46 H46B 109.7 . .
C47 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
C48 C47 C46 108.6(11) . .
C48 C47 H47A 110.0 . .
C46 C47 H47A 110.0 . .
C48 C47 H47B 110.0 . .
C46 C47 H47B 110.0 . .
H47A C47 H47B 108.3 . .
N10 C48 C47 113.4(9) . .
N10 C48 C43 106.8(7) . .
C47 C48 C43 111.2(7) . .
N10 C48 H48A 108.4 . .
C47 C48 H48A 108.4 . .
C43 C48 H48A 108.4 . .
N12 C49 C50 113.8(18) . .
N12 C49 C54 105.8(11) . .
C50 C49 C54 112.2(17) . .
N12 C49 H49A 108.3 . .
C50 C49 H49A 108.3 . .
C54 C49 H49A 108.3 . .
C51 C50 C49 115(2) . .
C51 C50 H50A 108.5 . .
C49 C50 H50A 108.5 . .
C51 C50 H50B 108.5 . .
C49 C50 H50B 108.5 . .
H50A C50 H50B 107.5 . .
N11 C54 C49 111.9(16) . .
N11 C54 C53 102(2) . .
C49 C54 C53 107.5(13) . .
N11 C54 H54A 111.5 . .
C49 C54 H54A 111.5 . .
C53 C54 H54A 111.5 . .
C7 N1 C8 119.8(5) . .
C7 N1 H1A 120.1 . .
C8 N1 H1A 120.1 . .
C11 N2 C12 120.3(5) . .
C11 N2 H2B 119.9 . .
C12 N2 H2B 119.9 . .
C15 N3 C16 118.6(5) . .
C15 N3 H3A 120.7 . .
C16 N3 H3A 120.7 . .
C25 N4 C26 121.1(7) . .
C25 N4 H4B 119.5 . .
C26 N4 H4B 119.5 . .
C29 N5 C30 120.7(6) . .
C29 N5 H5A 119.6 . .
C30 N5 H5A 119.6 . .
C33 N6 C34 123.5(7) . .
C33 N6 H6B 118.2 . .
C34 N6 H6B 118.2 . .
C37 N7 Zn1 108.4(5) . .
C37 N7 H7A 110.0 . .
Zn1 N7 H7A 110.0 . .
C37 N7 H7B 110.0 . .
Zn1 N7 H7B 110.0 . .
H7A N7 H7B 108.4 . .
C42 N8 Zn1 104.9(5) . .
C42 N8 H8A 110.8 . .
Zn1 N8 H8A 110.8 . .
C42 N8 H8B 110.8 . .
Zn1 N8 H8B 110.8 . .
H8A N8 H8B 108.8 . .
C43 N9 Zn2 109.2(5) . .
C43 N9 H9A 109.8 . .
Zn2 N9 H9A 109.8 . .
C43 N9 H9B 109.8 . .
Zn2 N9 H9B 109.8 . .
H9A N9 H9B 108.3 . .
C48 N10 Zn2 106.2(6) . .
C48 N10 H10A 110.5 . .
Zn2 N10 H10A 110.5 . .
C48 N10 H10B 110.5 . .
Zn2 N10 H10B 110.5 . .
H10A N10 H10B 108.7 . .
C54 N11 Zn3 99.2(10) . .
C54 N11 H11A 111.9 . .
Zn3 N11 H11A 111.9 . .
C54 N11 H11B 111.9 . .
Zn3 N11 H11B 111.9 . .
H11A N11 H11B 109.6 . .
C49 N12 Zn3 107.7(9) . .
C49 N12 H12A 110.2 . .
Zn3 N12 H12A 110.2 . .
C49 N12 H12B 110.2 . .
Zn3 N12 H12B 110.2 . .
H12A N12 H12B 108.5 . .
C10 O2 Zn1 115.4(4) . .
C14 O5 Zn2 115.0(4) . .
C18 O9 Zn1 108.0(4) . 2_655
C28 O11 Zn3 113.8(6) . 3_665
C32 O15 Zn2 110.2(4) . .
C36 O18 Zn3 100.6(5) . .
O5 Zn2 O15 96.8(2) . .
O5 Zn2 N9 114.3(2) . .
O15 Zn2 N9 141.5(3) . .
O5 Zn2 N10 117.0(3) . .
O15 Zn2 N10 102.7(3) . .
N9 Zn2 N10 83.6(3) . .
O11 Zn3 O18 104.8(3) 2_655 .
O11 Zn3 N11 107.1(5) 2_655 .
O18 Zn3 N11 109.0(5) . .
O11 Zn3 N12 136.6(4) 2_655 .
O18 Zn3 N12 108.3(3) . .
N11 Zn3 N12 87.8(5) . .
O11 Zn3 C36 93.5(3) 2_655 .
O18 Zn3 C36 29.3(3) . .
N11 Zn3 C36 138.2(5) . .
N12 Zn3 C36 101.8(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C41 C40 C39 107.9(9) . .
C41 C40 H40A 110.1 . .
C39 C40 H40A 110.1 . .
C41 C40 H40B 110.1 . .
C39 C40 H40B 110.1 . .
H40A C40 H40B 108.4 . .
C52 C53 C54 99(3) . .
C52 C53 H53A 111.9 . .
C54 C53 H53A 111.9 . .
C52 C53 H53B 111.9 . .
C54 C53 H53B 111.9 . .
H53A C53 H53B 109.6 . .
C53 C52 C51 116(2) . .
C53 C52 H52A 108.3 . .
C51 C52 H52A 108.3 . .
C53 C52 H52B 108.3 . .
C51 C52 H52B 108.3 . .
H52A C52 H52B 107.4 . .
C50 C51 C52 111.2(15) . .
C50 C51 H51A 109.4 . .
C52 C51 H51A 109.4 . .
C50 C51 H51B 109.4 . .
C52 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.973(5) .
Zn1 O9 1.992(5) 3_665
Zn1 N7 2.052(6) .
Zn1 N8 2.166(7) .
C1 C6 1.393(8) .
C1 C2 1.415(8) .
C1 C7 1.490(8) .
C2 C3 1.376(8) .
C2 H2A 0.9300 .
C3 C4 1.408(8) .
C3 C11 1.499(8) .
C4 C5 1.390(8) .
C4 H4A 0.9300 .
C5 C6 1.384(9) .
C5 C15 1.509(8) .
C6 H6A 0.9300 .
C7 O1 1.207(8) .
C7 N1 1.349(8) .
C8 N1 1.437(8) .
C8 C9 1.528(9) .
C8 C10 1.551(8) .
C8 H8C 0.9800 .
C9 H9C 0.9600 .
C9 H9D 0.9600 .
C9 H9E 0.9600 .
C10 O3 1.240(8) .
C10 O2 1.278(8) .
C11 O4 1.249(8) .
C11 N2 1.327(8) .
C12 N2 1.448(7) .
C12 C14 1.522(8) .
C12 C13 1.526(9) .
C12 H12C 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O6 1.209(8) .
C14 O5 1.301(8) .
C15 O7 1.262(8) .
C15 N3 1.344(8) .
C16 N3 1.456(8) .
C16 C17 1.504(10) .
C16 C18 1.532(9) .
C16 H16A 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O8 1.241(8) .
C18 O9 1.262(8) .
C19 C20 1.386(10) .
C19 C24 1.400(11) .
C19 C25 1.510(11) .
C20 C21 1.391(10) .
C20 H20A 0.9300 .
C21 C22 1.390(11) .
C21 C29 1.511(10) .
C22 C23 1.410(9) .
C22 H22A 0.9300 .
C23 C24 1.393(10) .
C23 C33 1.491(11) .
C24 H24A 0.9300 .
C25 O10 1.230(11) .
C25 N4 1.354(12) .
C26 N4 1.448(10) .
C26 C27 1.511(19) .
C26 C28 1.540(13) .
C26 H26A 0.9800 .
C28 O12 1.226(11) .
C28 O11 1.263(12) .
C29 O13 1.219(9) .
C29 N5 1.293(9) .
C30 N5 1.472(8) .
C30 C31 1.514(11) .
C30 C32 1.536(9) .
C30 H30A 0.9800 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 O14 1.233(9) .
C32 O15 1.288(8) .
C33 O16 1.230(10) .
C33 N6 1.302(10) .
C34 N6 1.444(11) .
C34 C36 1.496(12) .
C34 C35 1.565(12) .
C34 H34A 0.9800 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O17 1.217(13) .
C36 O18 1.285(11) .
C36 Zn3 2.584(9) .
C37 N7 1.480(10) .
C37 C38 1.490(12) .
C37 C42 1.508(11) .
C37 H37A 0.9800 .
C38 C39 1.595(17) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.509(19) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C41 C42 1.505(13) .
C41 C40 1.497(17) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N8 1.504(11) .
C42 H42A 0.9800 .
C43 N9 1.461(10) .
C43 C48 1.505(11) .
C43 C44 1.549(14) .
C43 H43A 0.9800 .
C44 C45 1.538(18) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.467(19) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.57(2) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.492(14) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 N10 1.494(12) .
C48 H48A 0.9800 .
C49 N12 1.46(2) .
C49 C50 1.49(2) .
C49 C54 1.52(2) .
C49 H49A 0.9800 .
C50 C51 1.36(3) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C54 N11 1.46(2) .
C54 C53 1.68(3) .
C54 H54A 0.9800 .
N1 H1A 0.8600 .
N2 H2B 0.8600 .
N3 H3A 0.8600 .
N4 H4B 0.8600 .
N5 H5A 0.8600 .
N6 H6B 0.8600 .
N7 H7A 0.8900 .
N7 H7B 0.8900 .
N8 H8A 0.8900 .
N8 H8B 0.8900 .
N9 Zn2 2.043(6) .
N9 H9A 0.8900 .
N9 H9B 0.8900 .
N10 Zn2 2.118(7) .
N10 H10A 0.8900 .
N10 H10B 0.8900 .
N11 Zn3 2.016(15) .
N11 H11A 0.8900 .
N11 H11B 0.8900 .
N12 Zn3 2.028(8) .
N12 H12A 0.8900 .
N12 H12B 0.8900 .
O5 Zn2 1.975(5) .
O9 Zn1 1.992(5) 2_655
O11 Zn3 1.946(8) 3_665
O15 Zn2 1.979(5) .
O18 Zn3 2.018(6) .
Zn3 O11 1.946(8) 2_655
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C53 C52 1.54(5) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C52 C51 1.66(4) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
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 -0.013 -0.009 -0.001 6373 1656 ' '
