#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:13:08 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242708.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_7242708
loop_
_publ_author_name
'Miao, Le-Ping'
'Qi, Qi'
'Han, Xiang-Bin'
'Zhang, Wen'
_publ_section_title
;
 DCM self-trapping by the host deformation in flexible host--guest
 molecules
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4136
_journal_page_last               4142
_journal_paper_doi               10.1039/D1CE00301A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C84 H120 Cl8 N6 O4 Zn2'
_chemical_formula_weight         1692.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-23 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.503(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1207(3)
_cell_length_b                   14.2524(3)
_cell_length_c                   28.2337(7)
_cell_measurement_reflns_used    47105
_cell_measurement_temperature    292.98(10)
_cell_measurement_theta_max      30.354
_cell_measurement_theta_min      2.367
_cell_volume                     4425.76(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292.98(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            47105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.354
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    0.833
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1788.0
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     728
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1327P)²+1.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7357
_reflns_number_total             13332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00301a2.cif
_cod_data_source_block           1-293K
_cod_depositor_comments
'Adding full bibliography for 7242699--7242712.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242708
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2779(3) 0.6827(2) 0.58558(11) 0.0417(6) Uani 1 1 d . U . . .
C2 C 0.3457(3) 0.5984(2) 0.59847(12) 0.0477(7) Uani 1 1 d . U . . .
C3 C 0.3307(3) 0.5239(2) 0.56731(13) 0.0515(8) Uani 1 1 d . U . . .
H3 H 0.3746 0.4697 0.5764 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2555(3) 0.5227(2) 0.52339(13) 0.0515(7) Uani 1 1 d . U . . .
C5 C 0.1923(3) 0.6038(2) 0.51050(12) 0.0477(7) Uani 1 1 d . U . . .
H5 H 0.1421 0.6063 0.4811 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2014(3) 0.6837(2) 0.54063(11) 0.0426(6) Uani 1 1 d . U . . .
C7 C 0.1342(3) 0.7642(2) 0.52100(11) 0.0417(6) Uani 1 1 d . U . . .
H7 H 0.0939 0.7589 0.4898 0.050 Uiso 1 1 calc R U . . .
C8 C 0.0583(2) 0.91873(19) 0.51963(10) 0.0362(6) Uani 1 1 d . U . . .
C9 C 0.0954(2) 1.00800(19) 0.53684(10) 0.0368(6) Uani 1 1 d . U . . .
C10 C 0.0382(3) 1.0884(2) 0.51783(10) 0.0397(6) Uani 1 1 d . U . . .
H10 H 0.0638 1.1469 0.5299 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2768(3) 1.0712(2) 0.57758(10) 0.0412(6) Uani 1 1 d . U . . .
H11 H 0.2675 1.1175 0.5541 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3825(3) 1.0766(2) 0.61321(10) 0.0406(6) Uani 1 1 d . U . . .
C13 C 0.4705(3) 1.1436(2) 0.60493(12) 0.0454(7) Uani 1 1 d . U . . .
H13 H 0.4550 1.1821 0.5781 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5767(3) 1.1537(2) 0.63468(12) 0.0472(7) Uani 1 1 d . U . . .
C15 C 0.5920(3) 1.0979(2) 0.67675(12) 0.0469(7) Uani 1 1 d . U . . .
H15 H 0.6631 1.1059 0.6983 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5092(3) 1.0329(2) 0.68802(10) 0.0420(6) Uani 1 1 d . U . . .
C17 C 0.4019(2) 1.0160(2) 0.65383(10) 0.0392(6) Uani 1 1 d . U . . .
C18 C 0.0008(4) 0.9453(3) 0.6554(2) 0.0885(15) Uani 1 1 d . U . . .
H18A H -0.0340 0.9651 0.6234 0.106 Uiso 1 1 calc R U . . .
H18B H 0.0553 0.9944 0.6693 0.106 Uiso 1 1 calc R U . . .
C19 C 0.1219(4) 0.8288(4) 0.70110(14) 0.0767(12) Uani 1 1 d . U . . .
H19A H 0.1777 0.8766 0.7156 0.092 Uiso 1 1 calc R U . . .
H19B H 0.1676 0.7713 0.6994 0.092 Uiso 1 1 calc R U . . .
C20 C -0.0135(4) 0.7842(3) 0.63063(16) 0.0787(12) Uani 1 1 d . U . . .
H20A H 0.0318 0.7268 0.6281 0.094 Uiso 1 1 calc R U . . .
H20B H -0.0491 0.8030 0.5986 0.094 Uiso 1 1 calc R U . . .
C21 C -0.1004(5) 0.9327(4) 0.6855(2) 0.0978(16) Uani 1 1 d . U . . .
H21A H -0.0889 0.9758 0.7124 0.117 Uiso 1 1 calc R U . . .
H21B H -0.1784 0.9462 0.6664 0.117 Uiso 1 1 calc R U . . .
C22 C 0.0235(4) 0.8129(4) 0.73265(15) 0.0777(12) Uani 1 1 d . U . . .
H22A H 0.0263 0.7485 0.7439 0.093 Uiso 1 1 calc R U . . .
H22B H 0.0368 0.8541 0.7603 0.093 Uiso 1 1 calc R U . . .
C23 C -0.1152(4) 0.7658(4) 0.66070(17) 0.0855(13) Uani 1 1 d . U . . .
H23A H -0.1939 0.7759 0.6414 0.103 Uiso 1 1 calc R U . . .
H23B H -0.1114 0.7014 0.6719 0.103 Uiso 1 1 calc R U . . .
C24 C -0.0987(4) 0.8331(4) 0.70337(18) 0.0807(12) Uani 1 1 d . U . . .
H24 H -0.1636 0.8237 0.7229 0.097 Uiso 1 1 calc R U . . .
C25 C 0.4344(4) 0.5950(3) 0.64637(13) 0.0601(9) Uani 1 1 d . U . . .
C26 C 0.2455(4) 0.4345(2) 0.49130(15) 0.0638(9) Uani 1 1 d D U . . .
C27 C 0.6790(3) 1.2196(3) 0.62409(14) 0.0589(8) Uani 1 1 d D U . . .
C28 C 0.5278(3) 0.9790(2) 0.73585(11) 0.0498(8) Uani 1 1 d . U . . .
C29 C 0.5305(4) 0.6687(3) 0.64745(16) 0.0726(11) Uani 1 1 d . U . . .
H29A H 0.5803 0.6555 0.6233 0.109 Uiso 1 1 calc R U . . .
H29B H 0.5800 0.6690 0.6783 0.109 Uiso 1 1 calc R U . . .
H29C H 0.4928 0.7290 0.6415 0.109 Uiso 1 1 calc R U . . .
C30 C 0.3645(5) 0.6083(4) 0.68861(16) 0.0908(15) Uani 1 1 d . U . . .
H30A H 0.3283 0.6695 0.6870 0.136 Uiso 1 1 calc R U . . .
H30B H 0.4193 0.6020 0.7181 0.136 Uiso 1 1 calc R U . . .
H30C H 0.3019 0.5615 0.6873 0.136 Uiso 1 1 calc R U . . .
C31 C 0.5000(5) 0.4997(3) 0.65244(17) 0.0885(15) Uani 1 1 d . U . . .
H31A H 0.5473 0.4963 0.6837 0.133 Uiso 1 1 calc R U . . .
H31B H 0.5526 0.4933 0.6286 0.133 Uiso 1 1 calc R U . . .
H31C H 0.4410 0.4500 0.6488 0.133 Uiso 1 1 calc R U . . .
C32 C 0.3690(6) 0.4092(6) 0.4790(3) 0.097(2) Uani 0.852(11) 1 d D U P A 2
H32A H 0.4248 0.3996 0.5080 0.145 Uiso 0.852(11) 1 calc R U P A 2
H32B H 0.3629 0.3527 0.4603 0.145 Uiso 0.852(11) 1 calc R U P A 2
H32C H 0.3981 0.4593 0.4610 0.145 Uiso 0.852(11) 1 calc R U P A 2
C33 C 0.1980(9) 0.3525(4) 0.5178(3) 0.111(3) Uani 0.852(11) 1 d D U P A 2
H33A H 0.1194 0.3679 0.5258 0.167 Uiso 0.852(11) 1 calc R U P A 2
H33B H 0.1916 0.2979 0.4976 0.167 Uiso 0.852(11) 1 calc R U P A 2
H33C H 0.2532 0.3400 0.5466 0.167 Uiso 0.852(11) 1 calc R U P A 2
C34 C 0.1610(9) 0.4490(4) 0.4448(3) 0.111(3) Uani 0.852(11) 1 d D U P A 2
H34A H 0.0815 0.4653 0.4515 0.167 Uiso 0.852(11) 1 calc R U P A 2
H34B H 0.1916 0.4988 0.4270 0.167 Uiso 0.852(11) 1 calc R U P A 2
H34C H 0.1564 0.3922 0.4263 0.167 Uiso 0.852(11) 1 calc R U P A 2
C35 C 0.6383(17) 1.2826(10) 0.5813(4) 0.088(4) Uani 0.75(3) 1 d D U P B 2
H35A H 0.5716 1.3209 0.5878 0.132 Uiso 0.75(3) 1 calc R U P B 2
H35B H 0.7047 1.3221 0.5757 0.132 Uiso 0.75(3) 1 calc R U P B 2
H35C H 0.6130 1.2447 0.5536 0.132 Uiso 0.75(3) 1 calc R U P B 2
C36 C 0.7176(11) 1.2837(6) 0.6671(3) 0.077(2) Uani 0.75(3) 1 d D U P B 2
H36A H 0.6493 1.3206 0.6732 0.115 Uiso 0.75(3) 1 calc R U P B 2
H36B H 0.7461 1.2463 0.6948 0.115 Uiso 0.75(3) 1 calc R U P B 2
H36C H 0.7816 1.3245 0.6603 0.115 Uiso 0.75(3) 1 calc R U P B 2
C37 C 0.7818(17) 1.1612(12) 0.6134(8) 0.116(6) Uani 0.75(3) 1 d . U P B 2
H37A H 0.8085 1.1210 0.6401 0.174 Uiso 0.75(3) 1 calc R U P B 2
H37B H 0.7560 1.1238 0.5855 0.174 Uiso 0.75(3) 1 calc R U P B 2
H37C H 0.8477 1.2012 0.6076 0.174 Uiso 0.75(3) 1 calc R U P B 2
C38 C 0.5364(4) 0.8742(2) 0.72700(16) 0.0702(12) Uani 1 1 d . U . . .
H38A H 0.6061 0.8616 0.7116 0.105 Uiso 1 1 calc R U . . .
H38B H 0.4643 0.8534 0.7068 0.105 Uiso 1 1 calc R U . . .
H38C H 0.5444 0.8414 0.7570 0.105 Uiso 1 1 calc R U . . .
C39 C 0.6471(3) 1.0089(3) 0.76769(14) 0.0659(10) Uani 1 1 d . U . . .
H39A H 0.7154 0.9911 0.7525 0.099 Uiso 1 1 calc R U . . .
H39B H 0.6527 0.9786 0.7983 0.099 Uiso 1 1 calc R U . . .
H39C H 0.6473 1.0758 0.7720 0.099 Uiso 1 1 calc R U . . .
C40 C 0.4226(4) 1.0004(3) 0.76319(14) 0.0718(11) Uani 1 1 d . U . . .
H40A H 0.4329 0.9656 0.7926 0.108 Uiso 1 1 calc R U . . .
H40B H 0.3473 0.9826 0.7441 0.108 Uiso 1 1 calc R U . . .
H40C H 0.4213 1.0663 0.7701 0.108 Uiso 1 1 calc R U . . .
C41 C 0.4266(5) 0.0909(6) 0.4274(3) 0.144(2) Uani 1 1 d D U . . .
H41A H 0.4382 0.0265 0.4179 0.173 Uiso 1 1 calc R U . . .
H41B H 0.4241 0.1300 0.3991 0.173 Uiso 1 1 calc R U . . .
C42 C 0.2892(14) 0.760(2) 0.8489(8) 0.329(3) Uani 0.643(6) 1 d D U P C 1
H42A H 0.2558 0.7177 0.8704 0.395 Uiso 0.643(6) 1 calc R U P C 1
H42B H 0.2284 0.8072 0.8378 0.395 Uiso 0.643(6) 1 calc R U P C 1
C32' C 0.344(4) 0.363(3) 0.5082(19) 0.110(12) Uani 0.148(11) 1 d D U P A 1
H32D H 0.4225 0.3905 0.5076 0.165 Uiso 0.148(11) 1 calc R U P A 1
H32E H 0.3372 0.3437 0.5403 0.165 Uiso 0.148(11) 1 calc R U P A 1
H32F H 0.3345 0.3092 0.4874 0.165 Uiso 0.148(11) 1 calc R U P A 1
C33' C 0.123(2) 0.389(3) 0.4927(16) 0.089(10) Uani 0.148(11) 1 d D U P A 1
H33D H 0.1143 0.3757 0.5253 0.133 Uiso 0.148(11) 1 calc R U P A 1
H33E H 0.0600 0.4311 0.4791 0.133 Uiso 0.148(11) 1 calc R U P A 1
H33F H 0.1183 0.3319 0.4746 0.133 Uiso 0.148(11) 1 calc R U P A 1
C34' C 0.267(5) 0.458(2) 0.4408(8) 0.098(10) Uani 0.148(11) 1 d D U P A 1
H34D H 0.3454 0.4866 0.4418 0.147 Uiso 0.148(11) 1 calc R U P A 1
H34E H 0.2635 0.4016 0.4221 0.147 Uiso 0.148(11) 1 calc R U P A 1
H34F H 0.2052 0.5007 0.4265 0.147 Uiso 0.148(11) 1 calc R U P A 1
C35' C 0.643(5) 1.294(2) 0.5903(18) 0.084(9) Uani 0.25(3) 1 d . U P B 1
H35D H 0.7127 1.3307 0.5862 0.125 Uiso 0.25(3) 1 calc R U P B 1
H35E H 0.6084 1.2671 0.5601 0.125 Uiso 0.25(3) 1 calc R U P B 1
H35F H 0.5837 1.3328 0.6022 0.125 Uiso 0.25(3) 1 calc R U P B 1
C36' C 0.770(5) 1.242(5) 0.6709(9) 0.127(13) Uani 0.25(3) 1 d . U P B 1
H36D H 0.7850 1.1854 0.6896 0.190 Uiso 0.25(3) 1 calc R U P B 1
H36E H 0.8452 1.2643 0.6624 0.190 Uiso 0.25(3) 1 calc R U P B 1
H36F H 0.7355 1.2884 0.6893 0.190 Uiso 0.25(3) 1 calc R U P B 1
C37' C 0.776(5) 1.151(3) 0.6001(15) 0.074(8) Uani 0.25(3) 1 d . U P B 1
H37D H 0.8020 1.1007 0.6217 0.111 Uiso 0.25(3) 1 calc R U P B 1
H37E H 0.7362 1.1261 0.5703 0.111 Uiso 0.25(3) 1 calc R U P B 1
H37F H 0.8451 1.1876 0.5946 0.111 Uiso 0.25(3) 1 calc R U P B 1
C42' C 0.271(2) 0.715(2) 0.8161(19) 0.287(3) Uani 0.357(6) 1 d D U P C 2
H42C H 0.2596 0.7118 0.7814 0.344 Uiso 0.357(6) 1 calc R U P C 2
H42D H 0.2169 0.6700 0.8280 0.344 Uiso 0.357(6) 1 calc R U P C 2
Cl1 Cl 0.28986(19) 0.09949(19) 0.44844(8) 0.1521(8) Uani 1 1 d D U . . .
Cl2 Cl 0.5460(2) 0.1235(2) 0.46798(11) 0.1842(12) Uani 1 1 d D U . . .
Cl3 Cl 0.4203(9) 0.8129(7) 0.8778(3) 0.335(3) Uani 0.643(6) 1 d D U P C 1
Cl4 Cl 0.3309(9) 0.6993(7) 0.8010(4) 0.330(3) Uani 0.643(6) 1 d D U P C 1
Cl3' Cl 0.2464(13) 0.8271(11) 0.8358(5) 0.300(4) Uani 0.357(6) 1 d D U P C 2
Cl4' Cl 0.4223(15) 0.6928(10) 0.8401(7) 0.310(4) Uani 0.357(6) 1 d D U P C 2
N1 N 0.1243(2) 0.84272(16) 0.54230(8) 0.0386(5) Uani 1 1 d . U . . .
N2 N 0.1939(2) 1.00812(16) 0.57521(8) 0.0388(5) Uani 1 1 d . U . . .
N3 N 0.0707(2) 0.85852(17) 0.65207(10) 0.0439(6) Uani 1 1 d . U . . .
O1 O 0.2893(2) 0.75422(15) 0.61463(7) 0.0503(5) Uani 1 1 d . U . . .
O2 O 0.32693(18) 0.94899(15) 0.66040(7) 0.0471(5) Uani 1 1 d . U . . .
Zn1 Zn 0.21348(3) 0.87832(2) 0.61163(2) 0.03814(14) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 C1 C6 123.0(3) . . ?
O1 C1 C2 119.8(3) . . ?
C6 C1 C2 117.3(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C25 122.4(3) . . ?
C1 C2 C25 119.3(3) . . ?
C2 C3 C4 125.6(3) . . ?
C2 C3 H3 117.2 . . ?
C4 C3 H3 117.2 . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 C26 122.7(3) . . ?
C3 C4 C26 121.1(3) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 115.1(3) . . ?
C1 C6 C7 124.2(3) . . ?
N1 C7 C6 126.3(3) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C10 C8 C9 118.9(2) 3_576 . ?
C10 C8 N1 125.4(3) 3_576 . ?
C9 C8 N1 115.7(2) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 N2 123.6(2) . . ?
C8 C9 N2 114.8(2) . . ?
C9 C10 C8 119.6(3) . 3_576 ?
C9 C10 H10 120.2 . . ?
C8 C10 H10 120.2 3_576 . ?
N2 C11 C12 125.7(3) . . ?
N2 C11 H11 117.1 . . ?
C12 C11 H11 117.1 . . ?
C13 C12 C17 121.1(3) . . ?
C13 C12 C11 115.9(3) . . ?
C17 C12 C11 122.9(3) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 116.6(3) . . ?
C13 C14 C27 123.2(3) . . ?
C15 C14 C27 120.3(3) . . ?
C16 C15 C14 124.7(3) . . ?
C16 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C28 122.1(3) . . ?
C17 C16 C28 119.6(3) . . ?
O2 C17 C12 122.4(2) . . ?
O2 C17 C16 120.9(3) . . ?
C12 C17 C16 116.7(3) . . ?
N3 C18 C21 112.2(4) . . ?
N3 C18 H18A 109.2 . . ?
C21 C18 H18A 109.2 . . ?
N3 C18 H18B 109.2 . . ?
C21 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 C22 112.3(3) . . ?
N3 C19 H19A 109.1 . . ?
C22 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C22 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 C23 111.7(4) . . ?
N3 C20 H20A 109.3 . . ?
C23 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C23 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C24 C21 C18 109.0(4) . . ?
C24 C21 H21A 109.9 . . ?
C18 C21 H21A 109.9 . . ?
C24 C21 H21B 109.9 . . ?
C18 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C24 C22 C19 108.5(3) . . ?
C24 C22 H22A 110.0 . . ?
C19 C22 H22A 110.0 . . ?
C24 C22 H22B 110.0 . . ?
C19 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C20 108.4(3) . . ?
C24 C23 H23A 110.0 . . ?
C20 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C20 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C21 C24 C22 109.2(4) . . ?
C21 C24 C23 109.4(4) . . ?
C22 C24 C23 107.8(4) . . ?
C21 C24 H24 110.1 . . ?
C22 C24 H24 110.1 . . ?
C23 C24 H24 110.1 . . ?
C29 C25 C30 110.0(4) . . ?
C29 C25 C31 107.0(4) . . ?
C30 C25 C31 108.0(3) . . ?
C29 C25 C2 110.8(3) . . ?
C30 C25 C2 110.2(3) . . ?
C31 C25 C2 110.8(3) . . ?
C32 C26 C34 107.6(5) . . ?
C33' C26 C34' 113(2) . . ?
C33' C26 C32' 108(3) . . ?
C34' C26 C32' 104(3) . . ?
C32 C26 C33 108.8(5) . . ?
C34 C26 C33 108.3(5) . . ?
C32 C26 C4 109.9(4) . . ?
C33' C26 C4 108.6(13) . . ?
C34 C26 C4 112.3(3) . . ?
C34' C26 C4 111.4(13) . . ?
C32' C26 C4 112.1(16) . . ?
C33 C26 C4 109.7(4) . . ?
C37 C27 C35 108.5(11) . . ?
C37 C27 C36 111.3(8) . . ?
C35 C27 C36 107.0(6) . . ?
C35' C27 C14 116(2) . . ?
C37 C27 C14 108.2(8) . . ?
C35 C27 C14 112.0(7) . . ?
C36 C27 C14 109.8(5) . . ?
C35' C27 C36' 119(2) . . ?
C14 C27 C36' 111.2(11) . . ?
C35' C27 C37' 107(2) . . ?
C14 C27 C37' 105(2) . . ?
C36' C27 C37' 95(3) . . ?
C38 C28 C40 110.6(4) . . ?
C38 C28 C16 110.5(3) . . ?
C40 C28 C16 109.3(3) . . ?
C38 C28 C39 107.3(3) . . ?
C40 C28 C39 107.9(3) . . ?
C16 C28 C39 111.3(3) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 H36A 109.5 . . ?
C27 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C27 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 H37A 109.5 . . ?
C27 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C27 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C28 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C40 H40A 109.5 . . ?
C28 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C28 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl2 C41 Cl1 113.2(4) . . ?
Cl2 C41 H41A 108.9 . . ?
Cl1 C41 H41A 108.9 . . ?
Cl2 C41 H41B 108.9 . . ?
Cl1 C41 H41B 108.9 . . ?
H41A C41 H41B 107.8 . . ?
Cl4 C42 Cl3 106.3(8) . . ?
Cl4 C42 H42A 110.5 . . ?
Cl3 C42 H42A 110.5 . . ?
Cl4 C42 H42B 110.5 . . ?
Cl3 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C26 C32' H32D 109.5 . . ?
C26 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C26 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C26 C33' H33D 109.5 . . ?
C26 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C26 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C26 C34' H34D 109.5 . . ?
C26 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C26 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C27 C35' H35D 109.5 . . ?
C27 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C27 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C27 C36' H36D 109.5 . . ?
C27 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C27 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C27 C37' H37D 109.5 . . ?
C27 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C27 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
Cl3' C42' Cl4' 103.3(9) . . ?
Cl3' C42' H42C 111.1 . . ?
Cl4' C42' H42C 111.1 . . ?
Cl3' C42' H42D 111.1 . . ?
Cl4' C42' H42D 111.1 . . ?
H42C C42' H42D 109.1 . . ?
C7 N1 C8 122.2(2) . . ?
C7 N1 Zn1 125.49(19) . . ?
C8 N1 Zn1 112.12(18) . . ?
C11 N2 C9 120.5(2) . . ?
C11 N2 Zn1 124.52(18) . . ?
C9 N2 Zn1 112.48(17) . . ?
C18 N3 C19 108.4(3) . . ?
C18 N3 C20 108.6(4) . . ?
C19 N3 C20 108.1(3) . . ?
C18 N3 Zn1 111.7(2) . . ?
C19 N3 Zn1 109.2(2) . . ?
C20 N3 Zn1 110.8(2) . . ?
C1 O1 Zn1 132.79(18) . . ?
C17 O2 Zn1 128.74(18) . . ?
O1 Zn1 O2 101.65(9) . . ?
O1 Zn1 N3 102.12(10) . . ?
O2 Zn1 N3 98.27(10) . . ?
O1 Zn1 N2 145.69(10) . . ?
O2 Zn1 N2 84.44(8) . . ?
N3 Zn1 N2 110.44(10) . . ?
O1 Zn1 N1 87.90(9) . . ?
O2 Zn1 N1 156.69(9) . . ?
N3 Zn1 N1 100.45(10) . . ?
N2 Zn1 N1 76.09(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.303(4) . ?
C1 C6 1.420(4) . ?
C1 C2 1.436(4) . ?
C2 C3 1.373(5) . ?
C2 C25 1.552(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(4) . ?
C4 C26 1.543(5) . ?
C5 C6 1.416(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(4) . ?
C7 N1 1.283(4) . ?
C7 H7 0.9300 . ?
C8 C10 1.394(4) 3_576 ?
C8 C9 1.402(4) . ?
C8 N1 1.409(3) . ?
C9 C10 1.380(4) . ?
C9 N2 1.422(3) . ?
C10 C8 1.394(4) 3_576 ?
C10 H10 0.9300 . ?
C11 N2 1.283(4) . ?
C11 C12 1.432(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.412(4) . ?
C12 C17 1.426(4) . ?
C13 C14 1.351(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(5) . ?
C14 C27 1.538(5) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.440(4) . ?
C16 C28 1.541(4) . ?
C17 O2 1.299(4) . ?
C18 N3 1.471(4) . ?
C18 C21 1.519(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.479(4) . ?
C19 C22 1.526(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.482(5) . ?
C20 C23 1.534(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C24 1.506(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.510(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.530(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C25 C29 1.496(6) . ?
C25 C30 1.529(6) . ?
C25 C31 1.539(5) . ?
C26 C32 1.509(7) . ?
C26 C33' 1.510(14) . ?
C26 C34 1.512(6) . ?
C26 C34' 1.517(15) . ?
C26 C32' 1.522(15) . ?
C26 C33 1.524(7) . ?
C27 C35' 1.44(4) . ?
C27 C37 1.481(15) . ?
C27 C35 1.519(10) . ?
C27 C36 1.530(7) . ?
C27 C36' 1.57(3) . ?
C27 C37' 1.67(4) . ?
C28 C38 1.520(5) . ?
C28 C40 1.525(5) . ?
C28 C39 1.549(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
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 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
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 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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 Cl2 1.686(6) . ?
C41 Cl1 1.717(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 Cl4 1.728(8) . ?
C42 Cl3 1.734(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C42' Cl3' 1.731(9) . ?
C42' Cl4' 1.746(9) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
N1 Zn1 2.121(2) . ?
N2 Zn1 2.112(2) . ?
N3 Zn1 2.107(3) . ?
O1 Zn1 1.956(2) . ?
O2 Zn1 1.9972(19) . ?
