#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:13:08 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242707.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_7242707
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                 99.187(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1720(3)
_cell_length_b                   14.4058(3)
_cell_length_c                   28.4891(8)
_cell_measurement_reflns_used    43829
_cell_measurement_temperature    372.99(13)
_cell_measurement_theta_max      30.445
_cell_measurement_theta_min      2.347
_cell_volume                     4526.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      372.99(13)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.824
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            43829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.445
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    0.814
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             1788.0
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         11307
_refine_ls_number_restraints     771
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1604P)²+0.6766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6877
_reflns_number_total             13718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00301a2.cif
_cod_data_source_block           1-373K
_cod_depositor_comments
'Adding full bibliography for 7242699--7242712.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242707
_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 0.2242(3) 0.3153(2) 0.41534(13) 0.0567(8) Uani 1 1 d . U . . .
C2 C 0.1587(4) 0.4002(3) 0.40297(14) 0.0637(9) Uani 1 1 d . U . . .
C3 C 0.1736(4) 0.4732(3) 0.43429(16) 0.0702(10) Uani 1 1 d . U . . .
H3 H 0.1301 0.5271 0.4254 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2472(4) 0.4731(3) 0.47763(16) 0.0695(10) Uani 1 1 d . U . . .
C5 C 0.3093(4) 0.3918(3) 0.49076(16) 0.0658(10) Uani 1 1 d . U . . .
H5 H 0.3583 0.3884 0.5204 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3005(3) 0.3140(2) 0.46057(13) 0.0558(8) Uani 1 1 d . U . . .
C7 C 0.3668(3) 0.2336(2) 0.47983(12) 0.0549(8) Uani 1 1 d . U . . .
H7 H 0.4065 0.2379 0.5110 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4423(3) 0.0805(2) 0.48076(11) 0.0500(7) Uani 1 1 d . U . . .
C9 C 0.5387(3) 0.0872(2) 0.51778(12) 0.0524(8) Uani 1 1 d . U . . .
H9 H 0.5644 0.1451 0.5300 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5969(3) 0.0070(2) 0.53659(12) 0.0526(8) Uani 1 1 d . U . . .
C11 C 0.7784(3) 0.0682(2) 0.57729(12) 0.0566(8) Uani 1 1 d . U . . .
H11 H 0.7691 0.1138 0.5539 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8834(3) 0.0738(2) 0.61265(12) 0.0530(8) Uani 1 1 d . U . . .
C13 C 0.9719(3) 0.1408(3) 0.60559(14) 0.0611(9) Uani 1 1 d . U . . .
H13 H 0.9564 0.1791 0.5790 0.073 Uiso 1 1 calc R U . . .
C14 C 1.0767(3) 0.1519(3) 0.63525(14) 0.0621(9) Uani 1 1 d . U . . .
C15 C 1.0917(3) 0.0963(3) 0.67685(15) 0.0621(9) Uani 1 1 d . U . . .
H15 H 1.1622 0.1046 0.6987 0.075 Uiso 1 1 calc R U . . .
C16 C 1.0108(3) 0.0316(2) 0.68742(12) 0.0552(8) Uani 1 1 d . U . . .
C17 C 0.9048(3) 0.0136(2) 0.65323(12) 0.0535(8) Uani 1 1 d . U . . .
C18 C 0.5119(5) 0.2152(4) 0.3698(2) 0.1045(17) Uani 1 1 d . U . . .
H18A H 0.5499 0.1966 0.4014 0.125 Uiso 1 1 calc R U . . .
H18B H 0.4666 0.2717 0.3727 0.125 Uiso 1 1 calc R U . . .
C19 C 0.4975(6) 0.0571(4) 0.3467(3) 0.122(2) Uani 1 1 d . U . . .
H19A H 0.4437 0.0072 0.3340 0.147 Uiso 1 1 calc R U . . .
H19B H 0.5346 0.0398 0.3786 0.147 Uiso 1 1 calc R U . . .
C20 C 0.3742(5) 0.1691(5) 0.30003(18) 0.1040(17) Uani 1 1 d . U . . .
H20A H 0.3284 0.2260 0.3013 0.125 Uiso 1 1 calc R U . . .
H20B H 0.3187 0.1213 0.2859 0.125 Uiso 1 1 calc R U . . .
C21 C 0.6089(5) 0.2340(5) 0.3396(2) 0.122(2) Uani 1 1 d . U . . .
H21A H 0.6885 0.2264 0.3586 0.146 Uiso 1 1 calc R U . . .
H21B H 0.6019 0.2973 0.3279 0.146 Uiso 1 1 calc R U . . .
C22 C 0.5956(7) 0.0685(6) 0.3161(3) 0.151(3) Uani 1 1 d . U . . .
H22A H 0.6742 0.0549 0.3346 0.181 Uiso 1 1 calc R U . . .
H22B H 0.5818 0.0256 0.2895 0.181 Uiso 1 1 calc R U . . .
C23 C 0.4719(5) 0.1842(5) 0.2691(2) 0.1113(18) Uani 1 1 d . U . . .
H23A H 0.4588 0.1423 0.2421 0.134 Uiso 1 1 calc R U . . .
H23B H 0.4680 0.2474 0.2572 0.134 Uiso 1 1 calc R U . . .
C24 C 0.5936(5) 0.1663(5) 0.2980(2) 0.1104(17) Uani 1 1 d . U . . .
H24 H 0.6577 0.1756 0.2786 0.132 Uiso 1 1 calc R U . . .
C25 C 0.0707(5) 0.4057(4) 0.35407(16) 0.0868(13) Uani 1 1 d . U . . .
C26 C 0.2592(4) 0.5599(3) 0.51077(18) 0.0874(13) Uani 1 1 d D U . . .
C27 C 1.1767(4) 0.2180(3) 0.62598(16) 0.0838(12) Uani 1 1 d D U . . .
C28 C 1.0315(3) -0.0225(3) 0.73460(14) 0.0693(10) Uani 1 1 d . U . . .
C29 C -0.0286(5) 0.3339(4) 0.3526(2) 0.1024(16) Uani 1 1 d . U . . .
H29A H -0.0819 0.3377 0.3227 0.154 Uiso 1 1 calc R U . . .
H29B H -0.0738 0.3453 0.3780 0.154 Uiso 1 1 calc R U . . .
H29C H 0.0068 0.2731 0.3562 0.154 Uiso 1 1 calc R U . . .
C30 C 0.1400(7) 0.3911(5) 0.3140(2) 0.123(2) Uani 1 1 d . U . . .
H30A H 0.1713 0.3290 0.3152 0.185 Uiso 1 1 calc R U . . .
H30B H 0.2060 0.4345 0.3167 0.185 Uiso 1 1 calc R U . . .
H30C H 0.0873 0.4006 0.2843 0.185 Uiso 1 1 calc R U . . .
C31 C 0.0088(6) 0.5013(4) 0.3481(2) 0.123(2) Uani 1 1 d . U . . .
H31A H -0.0423 0.5044 0.3177 0.184 Uiso 1 1 calc R U . . .
H31B H 0.0695 0.5489 0.3502 0.184 Uiso 1 1 calc R U . . .
H31C H -0.0393 0.5101 0.3728 0.184 Uiso 1 1 calc R U . . .
C32 C 0.208(3) 0.546(2) 0.5571(7) 0.117(8) Uani 0.191(10) 1 d D U P A 1
H32A H 0.1383 0.5068 0.5513 0.175 Uiso 0.191(10) 1 calc R U P A 1
H32B H 0.2689 0.5183 0.5804 0.175 Uiso 0.191(10) 1 calc R U P A 1
H32C H 0.1856 0.6055 0.5685 0.175 Uiso 0.191(10) 1 calc R U P A 1
C33 C 0.168(2) 0.6351(17) 0.4923(10) 0.116(8) Uani 0.191(10) 1 d D U P A 1
H33A H 0.0872 0.6126 0.4928 0.173 Uiso 0.191(10) 1 calc R U P A 1
H33B H 0.1822 0.6891 0.5121 0.173 Uiso 0.191(10) 1 calc R U P A 1
H33C H 0.1767 0.6509 0.4603 0.173 Uiso 0.191(10) 1 calc R U P A 1
C34 C 0.369(2) 0.618(2) 0.5049(13) 0.112(8) Uani 0.191(10) 1 d D U P A 1
H34A H 0.4417 0.5824 0.5150 0.167 Uiso 0.191(10) 1 calc R U P A 1
H34B H 0.3654 0.6348 0.4721 0.167 Uiso 0.191(10) 1 calc R U P A 1
H34C H 0.3709 0.6730 0.5240 0.167 Uiso 0.191(10) 1 calc R U P A 1
C35 C 1.2457(17) 0.2644(15) 0.6702(5) 0.131(7) Uani 0.435(16) 1 d D U P B 1
H35A H 1.1894 0.2945 0.6874 0.196 Uiso 0.435(16) 1 calc R U P B 1
H35B H 1.3006 0.3097 0.6610 0.196 Uiso 0.435(16) 1 calc R U P B 1
H35C H 1.2906 0.2185 0.6901 0.196 Uiso 0.435(16) 1 calc R U P B 1
C36 C 1.1247(18) 0.2927(10) 0.5894(5) 0.109(5) Uani 0.565(16) 1 d D U P B 2
H36D H 1.0792 0.2632 0.5620 0.163 Uiso 0.565(16) 1 calc R U P B 2
H36E H 1.1900 0.3277 0.5800 0.163 Uiso 0.565(16) 1 calc R U P B 2
H36F H 1.0725 0.3335 0.6034 0.163 Uiso 0.565(16) 1 calc R U P B 2
C37 C 1.2674(13) 0.1607(11) 0.6018(5) 0.116(5) Uani 0.565(16) 1 d D U P B 2
H37D H 1.3090 0.1173 0.6242 0.174 Uiso 0.565(16) 1 calc R U P B 2
H37E H 1.3252 0.2018 0.5911 0.174 Uiso 0.565(16) 1 calc R U P B 2
H37F H 1.2241 0.1277 0.5751 0.174 Uiso 0.565(16) 1 calc R U P B 2
C38 C 0.9236(5) -0.0023(4) 0.76128(16) 0.0961(15) Uani 1 1 d . U . . .
H38A H 0.9138 0.0635 0.7641 0.144 Uiso 1 1 calc R U . . .
H38B H 0.9395 -0.0295 0.7924 0.144 Uiso 1 1 calc R U . . .
H38C H 0.8508 -0.0286 0.7439 0.144 Uiso 1 1 calc R U . . .
C39 C 1.1484(4) 0.0074(4) 0.76694(17) 0.0925(14) Uani 1 1 d . U . . .
H39A H 1.2172 -0.0104 0.7527 0.139 Uiso 1 1 calc R U . . .
H39B H 1.1528 -0.0222 0.7973 0.139 Uiso 1 1 calc R U . . .
H39C H 1.1483 0.0736 0.7710 0.139 Uiso 1 1 calc R U . . .
C40 C 1.0412(5) -0.1261(3) 0.7256(2) 0.0943(16) Uani 1 1 d . U . . .
H40A H 0.9776 -0.1446 0.7006 0.141 Uiso 1 1 calc R U . . .
H40B H 1.0335 -0.1597 0.7541 0.141 Uiso 1 1 calc R U . . .
H40C H 1.1184 -0.1395 0.7165 0.141 Uiso 1 1 calc R U . . .
C41 C 0.9280(7) 0.0919(10) 0.4261(4) 0.221(4) Uani 1 1 d D U . . .
H41A H 0.9412 0.0280 0.4175 0.265 Uiso 1 1 calc R U . . .
H41B H 0.9235 0.1299 0.3978 0.265 Uiso 1 1 calc R U . . .
C42 C 0.710(8) 0.316(2) 0.7033(12) 0.339(12) Uani 0.239(11) 1 d D U P C 1
H42A H 0.6363 0.3306 0.7156 0.407 Uiso 0.239(11) 1 calc R U P C 1
H42B H 0.7790 0.3373 0.7259 0.407 Uiso 0.239(11) 1 calc R U P C 1
C32' C 0.1330(7) 0.5860(7) 0.5214(4) 0.127(3) Uani 0.809(10) 1 d D U P A 2
H32D H 0.0793 0.5966 0.4920 0.191 Uiso 0.809(10) 1 calc R U P A 2
H32E H 0.1020 0.5363 0.5384 0.191 Uiso 0.809(10) 1 calc R U P A 2
H32F H 0.1387 0.6415 0.5403 0.191 Uiso 0.809(10) 1 calc R U P A 2
C33' C 0.3043(11) 0.6412(5) 0.4838(4) 0.135(3) Uani 0.809(10) 1 d D U P A 2
H33D H 0.2498 0.6509 0.4545 0.203 Uiso 0.809(10) 1 calc R U P A 2
H33E H 0.3076 0.6963 0.5029 0.203 Uiso 0.809(10) 1 calc R U P A 2
H33F H 0.3838 0.6274 0.4769 0.203 Uiso 0.809(10) 1 calc R U P A 2
C34' C 0.3433(10) 0.5434(5) 0.5568(3) 0.143(4) Uani 0.809(10) 1 d D U P A 2
H34D H 0.3138 0.4923 0.5733 0.215 Uiso 0.809(10) 1 calc R U P A 2
H34E H 0.4229 0.5292 0.5503 0.215 Uiso 0.809(10) 1 calc R U P A 2
H34F H 0.3467 0.5981 0.5762 0.215 Uiso 0.809(10) 1 calc R U P A 2
C35' C 1.1988(13) 0.2894(9) 0.6664(4) 0.111(5) Uani 0.565(16) 1 d D U P B 2
H35D H 1.1358 0.3354 0.6618 0.167 Uiso 0.565(16) 1 calc R U P B 2
H35E H 1.2759 0.3188 0.6664 0.167 Uiso 0.565(16) 1 calc R U P B 2
H35F H 1.1984 0.2587 0.6963 0.167 Uiso 0.565(16) 1 calc R U P B 2
C36' C 1.148(2) 0.2698(15) 0.5782(4) 0.108(6) Uani 0.435(16) 1 d D U P B 1
H36A H 1.0772 0.3078 0.5782 0.162 Uiso 0.435(16) 1 calc R U P B 1
H36B H 1.1327 0.2256 0.5527 0.162 Uiso 0.435(16) 1 calc R U P B 1
H36C H 1.2154 0.3082 0.5740 0.162 Uiso 0.435(16) 1 calc R U P B 1
C37' C 1.2937(14) 0.1620(15) 0.6260(7) 0.125(6) Uani 0.435(16) 1 d D U P B 1
H37A H 1.3517 0.1993 0.6130 0.187 Uiso 0.435(16) 1 calc R U P B 1
H37B H 1.2760 0.1072 0.6070 0.187 Uiso 0.435(16) 1 calc R U P B 1
H37C H 1.3265 0.1446 0.6580 0.187 Uiso 0.435(16) 1 calc R U P B 1
C42' C 0.7186(14) 0.268(2) 0.6626(8) 0.364(9) Uani 0.761(11) 1 d D U P C 2
H42C H 0.7552 0.3200 0.6811 0.437 Uiso 0.761(11) 1 calc R U P C 2
H42D H 0.7789 0.2347 0.6482 0.437 Uiso 0.761(11) 1 calc R U P C 2
Cl1 Cl 0.7934(3) 0.1006(4) 0.44920(14) 0.2508(17) Uani 1 1 d D U . . .
Cl2 Cl 1.0437(4) 0.1279(3) 0.46746(19) 0.273(2) Uani 1 1 d D U . . .
Cl3 Cl 0.710(3) 0.3680(18) 0.6469(12) 0.354(13) Uani 0.239(11) 1 d D U P C 1
Cl4 Cl 0.721(3) 0.1940(19) 0.6938(10) 0.313(11) Uani 0.239(11) 1 d D U P C 1
Cl3' Cl 0.5881(10) 0.2992(8) 0.6211(4) 0.399(6) Uani 0.761(11) 1 d D U P C 2
Cl4' Cl 0.6328(15) 0.1935(8) 0.6955(5) 0.425(6) Uani 0.761(11) 1 d D U P C 2
N1 N 0.3769(2) 0.15677(19) 0.45846(10) 0.0514(6) Uani 1 1 d . U . . .
N2 N 0.6954(2) 0.00647(19) 0.57453(9) 0.0515(6) Uani 1 1 d . U . . .
N3 N 0.4272(3) 0.1411(2) 0.34889(11) 0.0596(7) Uani 1 1 d . U . . .
O1 O 0.2124(2) 0.24535(18) 0.38689(9) 0.0676(7) Uani 1 1 d . U . . .
O2 O 0.8308(2) -0.05408(18) 0.65889(9) 0.0633(6) Uani 1 1 d . U . . .
Zn1 Zn 0.28594(3) 0.12209(3) 0.38909(2) 0.05107(18) 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'
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'
Cl Cl 0.1484 0.1585 '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 120.9(3) . . ?
C6 C1 C2 116.0(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C25 122.0(4) . . ?
C1 C2 C25 118.8(4) . . ?
C4 C3 C2 125.3(4) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C3 C4 C5 116.6(4) . . ?
C3 C4 C26 121.7(4) . . ?
C5 C4 C26 121.7(4) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C7 115.3(3) . . ?
C1 C6 C7 123.6(3) . . ?
N1 C7 C6 126.6(3) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C9 C8 C10 119.6(3) . 3_656 ?
C9 C8 N1 124.8(3) . . ?
C10 C8 N1 115.6(3) 3_656 . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C8 120.8(3) . 3_656 ?
C9 C10 N2 123.9(3) . . ?
C8 C10 N2 115.3(3) 3_656 . ?
N2 C11 C12 126.3(3) . . ?
N2 C11 H11 116.9 . . ?
C12 C11 H11 116.9 . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 C17 119.7(3) . . ?
C11 C12 C17 123.3(3) . . ?
C14 C13 C12 123.3(4) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 115.8(3) . . ?
C13 C14 C27 123.8(4) . . ?
C15 C14 C27 120.4(3) . . ?
C16 C15 C14 125.2(3) . . ?
C16 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 C28 121.7(3) . . ?
C17 C16 C28 119.7(3) . . ?
O2 C17 C16 121.5(3) . . ?
O2 C17 C12 121.6(3) . . ?
C16 C17 C12 116.9(3) . . ?
N3 C18 C21 111.7(5) . . ?
N3 C18 H18A 109.3 . . ?
C21 C18 H18A 109.3 . . ?
N3 C18 H18B 109.3 . . ?
C21 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 C22 112.4(5) . . ?
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 111.5(4) . . ?
N3 C20 H20A 109.3 . . ?
C23 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C23 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C18 C21 C24 109.0(5) . . ?
C18 C21 H21A 109.9 . . ?
C24 C21 H21A 109.9 . . ?
C18 C21 H21B 109.9 . . ?
C24 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C24 C22 C19 109.1(5) . . ?
C24 C22 H22A 109.9 . . ?
C19 C22 H22A 109.9 . . ?
C24 C22 H22B 109.9 . . ?
C19 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C20 109.2(4) . . ?
C24 C23 H23A 109.8 . . ?
C20 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C20 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C22 108.3(6) . . ?
C23 C24 C21 107.3(5) . . ?
C22 C24 C21 109.9(6) . . ?
C23 C24 H24 110.4 . . ?
C22 C24 H24 110.4 . . ?
C21 C24 H24 110.4 . . ?
C30 C25 C29 110.5(5) . . ?
C30 C25 C31 108.7(5) . . ?
C29 C25 C31 107.2(5) . . ?
C30 C25 C2 110.0(4) . . ?
C29 C25 C2 110.0(4) . . ?
C31 C25 C2 110.4(4) . . ?
C34 C26 C33 94.7(7) . . ?
C34 C26 C32 126(2) . . ?
C33 C26 C32 94.0(7) . . ?
C34' C26 C33' 110.5(7) . . ?
C34' C26 C32' 109.4(6) . . ?
C33' C26 C32' 107.3(6) . . ?
C34' C26 C4 112.4(4) . . ?
C34 C26 C4 111.5(14) . . ?
C33 C26 C4 111.9(12) . . ?
C32 C26 C4 114.3(12) . . ?
C33' C26 C4 108.2(5) . . ?
C32' C26 C4 108.8(4) . . ?
C14 C27 C35 114.8(10) . . ?
C14 C27 C35' 108.9(7) . . ?
C14 C27 C37' 108.6(10) . . ?
C35 C27 C37' 85.0(11) . . ?
C14 C27 C36' 113.6(11) . . ?
C35 C27 C36' 121.7(16) . . ?
C37' C27 C36' 108.2(9) . . ?
C14 C27 C36 110.2(8) . . ?
C35' C27 C36 92.2(10) . . ?
C14 C27 C37 107.1(8) . . ?
C35' C27 C37 130.7(10) . . ?
C36 C27 C37 105.8(8) . . ?
C40 C28 C39 107.4(4) . . ?
C40 C28 C16 110.8(4) . . ?
C39 C28 C16 112.2(4) . . ?
C40 C28 C38 110.3(5) . . ?
C39 C28 C38 107.8(4) . . ?
C16 C28 C38 108.2(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 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 . . ?
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 109.1(6) . . ?
Cl2 C41 H41A 109.9 . . ?
Cl1 C41 H41A 109.9 . . ?
Cl2 C41 H41B 109.9 . . ?
Cl1 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
Cl3 C42 Cl4 105.7(12) . . ?
Cl3 C42 H42A 110.6 . . ?
Cl4 C42 H42A 110.6 . . ?
Cl3 C42 H42B 110.6 . . ?
Cl4 C42 H42B 110.6 . . ?
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' 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 . . ?
Cl3' C42' Cl4' 92.8(8) . . ?
Cl3' C42' H42C 113.1 . . ?
Cl4' C42' H42C 113.1 . . ?
Cl3' C42' H42D 113.1 . . ?
Cl4' C42' H42D 113.1 . . ?
H42C C42' H42D 110.5 . . ?
C7 N1 C8 122.6(3) . . ?
C7 N1 Zn1 125.5(2) . . ?
C8 N1 Zn1 111.7(2) . . ?
C11 N2 C10 120.8(3) . . ?
C11 N2 Zn1 124.4(2) . 3_656 ?
C10 N2 Zn1 112.5(2) . 3_656 ?
C19 N3 C20 109.0(5) . . ?
C19 N3 C18 107.6(5) . . ?
C20 N3 C18 108.3(4) . . ?
C19 N3 Zn1 111.9(3) . . ?
C20 N3 Zn1 108.9(3) . . ?
C18 N3 Zn1 111.0(3) . . ?
C1 O1 Zn1 133.7(2) . . ?
C17 O2 Zn1 129.9(2) . 3_656 ?
O1 Zn1 O2 101.49(11) . 3_656 ?
O1 Zn1 N3 102.24(12) . . ?
O2 Zn1 N3 98.98(12) 3_656 . ?
O1 Zn1 N2 145.01(11) . 3_656 ?
O2 Zn1 N2 84.72(10) 3_656 3_656 ?
N3 Zn1 N2 110.81(11) . 3_656 ?
O1 Zn1 N1 87.28(11) . . ?
O2 Zn1 N1 156.21(11) 3_656 . ?
N3 Zn1 N1 100.70(12) . . ?
N2 Zn1 N1 75.88(10) 3_656 . ?
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 1.286(4) . ?
C1 C6 1.427(5) . ?
C1 C2 1.439(5) . ?
C2 C3 1.372(6) . ?
C2 C25 1.574(6) . ?
C3 C4 1.370(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 C26 1.560(6) . ?
C5 C6 1.406(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(5) . ?
C7 N1 1.276(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C8 C10 1.398(5) 3_656 ?
C8 N1 1.413(4) . ?
C9 C10 1.391(5) . ?
C9 H9 0.9300 . ?
C10 C8 1.398(5) 3_656 ?
C10 N2 1.414(4) . ?
C11 N2 1.278(4) . ?
C11 C12 1.422(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.419(5) . ?
C12 C17 1.434(5) . ?
C13 C14 1.339(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(6) . ?
C14 C27 1.523(6) . ?
C15 C16 1.365(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.432(4) . ?
C16 C28 1.538(5) . ?
C17 O2 1.304(4) . ?
C18 N3 1.486(6) . ?
C18 C21 1.512(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.449(5) . ?
C19 C22 1.515(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.479(6) . ?
C20 C23 1.524(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C24 1.524(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.499(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.495(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C25 C30 1.493(8) . ?
C25 C29 1.512(8) . ?
C25 C31 1.537(7) . ?
C26 C34' 1.506(7) . ?
C26 C34 1.519(10) . ?
C26 C33 1.522(9) . ?
C26 C32 1.530(10) . ?
C26 C33' 1.530(7) . ?
C26 C32' 1.535(7) . ?
C27 C35 1.523(9) . ?
C27 C35' 1.535(8) . ?
C27 C37' 1.536(9) . ?
C27 C36' 1.540(9) . ?
C27 C36 1.546(8) . ?
C27 C37 1.551(8) . ?
C28 C40 1.522(6) . ?
C28 C39 1.535(5) . ?
C28 C38 1.552(7) . ?
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 H36D 0.9600 . ?
C36 H36E 0.9600 . ?
C36 H36F 0.9600 . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 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 1.685(8) . ?
C41 Cl1 1.740(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 Cl3 1.773(10) . ?
C42 Cl4 1.781(10) . ?
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' H36A 0.9600 . ?
C36' H36B 0.9600 . ?
C36' H36C 0.9600 . ?
C37' H37A 0.9600 . ?
C37' H37B 0.9600 . ?
C37' H37C 0.9600 . ?
C42' Cl3' 1.784(10) . ?
C42' Cl4' 1.797(10) . ?
C42' H42C 0.9700 . ?
C42' H42D 0.9700 . ?
N1 Zn1 2.132(3) . ?
N2 Zn1 2.116(3) 3_656 ?
N3 Zn1 2.111(3) . ?
O1 Zn1 1.953(2) . ?
O2 Zn1 1.990(2) 3_656 ?
Zn1 O2 1.990(2) 3_656 ?
Zn1 N2 2.116(3) 3_656 ?
