#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:13:08 +0200 (lun 05 de jul de 2021) $
#$Revision: 267130 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/27/7242704.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_7242704
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                 96.807(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0806(2)
_cell_length_b                   14.0971(3)
_cell_length_c                   27.4716(6)
_cell_measurement_reflns_used    45339
_cell_measurement_temperature    100.5(7)
_cell_measurement_theta_max      30.431
_cell_measurement_theta_min      2.397
_cell_volume                     4260.93(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.5(7)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.828
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.431
_diffrn_reflns_theta_min         2.397
_exptl_absorpt_coefficient_mu    0.865
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             1788.0
_refine_diff_density_max         3.062
_refine_diff_density_min         -2.410
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         10706
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1387P)²+21.0731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8740
_reflns_number_total             12925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00301a2.cif
_cod_data_source_block           1-100K
_cod_depositor_comments
'Adding full bibliography for 7242699--7242712.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242704
_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 -0.2815(3) 0.3165(3) 0.41183(14) 0.0132(7) Uani 1 1 d . U . . .
C2 C -0.3530(3) 0.4004(3) 0.39867(14) 0.0134(7) Uani 1 1 d . U . . .
C3 C -0.3379(3) 0.4783(3) 0.42909(14) 0.0151(7) Uani 1 1 d . U . . .
H3 H -0.3831 0.5322 0.4198 0.018 Uiso 1 1 calc R U . . .
C4 C -0.2584(3) 0.4823(3) 0.47356(15) 0.0154(7) Uani 1 1 d . U . . .
C5 C -0.1947(4) 0.4021(3) 0.48691(14) 0.0153(7) Uani 1 1 d . U . . .
H5 H -0.1438 0.4015 0.5163 0.018 Uiso 1 1 calc R U . . .
C6 C -0.2037(3) 0.3188(3) 0.45721(14) 0.0135(7) Uani 1 1 d . U . . .
C7 C -0.1356(3) 0.2387(3) 0.47801(14) 0.0129(7) Uani 1 1 d . U . . .
H7 H -0.0936 0.2462 0.5091 0.016 Uiso 1 1 calc R U . . .
C8 C -0.0601(3) 0.0816(3) 0.48051(13) 0.0114(6) Uani 1 1 d . U . . .
C9 C 0.0340(3) 0.0900(3) 0.51868(14) 0.0126(7) Uani 1 1 d . U . . .
H9 H 0.0566 0.1495 0.5313 0.015 Uiso 1 1 calc R U . . .
C10 C 0.0942(3) 0.0094(3) 0.53794(13) 0.0116(7) Uani 1 1 d . U . . .
C11 C 0.2703(3) 0.0766(3) 0.57892(13) 0.0124(7) Uani 1 1 d . U . . .
H11 H 0.2602 0.1244 0.5555 0.015 Uiso 1 1 calc R U . . .
C12 C 0.3752(3) 0.0819(3) 0.61506(14) 0.0120(7) Uani 1 1 d . U . . .
C13 C 0.4641(3) 0.1501(3) 0.60540(14) 0.0134(7) Uani 1 1 d . U . . .
H13 H 0.4482 0.1901 0.5785 0.016 Uiso 1 1 calc R U . . .
C14 C 0.5724(3) 0.1582(3) 0.63469(14) 0.0133(7) Uani 1 1 d . U . . .
C15 C 0.5869(3) 0.1010(3) 0.67752(14) 0.0134(7) Uani 1 1 d . U . . .
H15 H 0.6584 0.1078 0.6987 0.016 Uiso 1 1 calc R U . . .
C16 C 0.5023(3) 0.0359(3) 0.69016(13) 0.0118(6) Uani 1 1 d . U . . .
C17 C 0.3944(3) 0.0202(3) 0.65622(13) 0.0122(7) Uani 1 1 d . U . . .
C18 C 0.0211(4) 0.2144(4) 0.37046(17) 0.0260(9) Uani 1 1 d . U . . .
H18A H 0.0524 0.1934 0.4032 0.031 Uiso 1 1 calc R U . . .
H18B H -0.0232 0.2730 0.3735 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0052(4) 0.0515(3) 0.3425(2) 0.0300(10) Uani 1 1 d . U . . .
H19A H -0.0493 0.0038 0.3269 0.036 Uiso 1 1 calc R U . . .
H19B H 0.0357 0.0288 0.3750 0.036 Uiso 1 1 calc R U . . .
C20 C -0.1088(4) 0.1751(4) 0.29697(16) 0.0251(9) Uani 1 1 d . U . . .
H20A H -0.1524 0.2343 0.2995 0.030 Uiso 1 1 calc R U . . .
H20B H -0.1656 0.1289 0.2813 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1280(4) 0.2330(3) 0.34074(17) 0.0255(9) Uani 1 1 d . U . . .
H21A H 0.1280 0.2989 0.3307 0.031 Uiso 1 1 calc R U . . .
H21B H 0.2043 0.2198 0.3607 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1125(4) 0.0656(4) 0.31225(19) 0.0298(10) Uani 1 1 d . U . . .
H22A H 0.1883 0.0501 0.3321 0.036 Uiso 1 1 calc R U . . .
H22B H 0.1035 0.0239 0.2840 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0060(4) 0.1906(4) 0.26507(16) 0.0247(9) Uani 1 1 d . U . . .
H23A H -0.0172 0.1493 0.2367 0.030 Uiso 1 1 calc R U . . .
H23B H -0.0066 0.2558 0.2537 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1146(4) 0.1687(3) 0.29553(17) 0.0246(9) Uani 1 1 d . U . . .
H24 H 0.1821 0.1791 0.2761 0.030 Uiso 1 1 calc R U . . .
C25 C -0.4443(4) 0.4006(3) 0.35223(14) 0.0159(7) Uani 1 1 d . U . . .
C26 C -0.2491(4) 0.5733(3) 0.50432(16) 0.0193(8) Uani 1 1 d . U . . .
C27 C 0.6762(3) 0.2215(3) 0.62218(15) 0.0168(7) Uani 1 1 d . U . . .
C28 C 0.5206(3) -0.0184(3) 0.73898(14) 0.0146(7) Uani 1 1 d . U . . .
C29 C -0.5380(4) 0.3206(3) 0.35412(15) 0.0196(8) Uani 1 1 d . U . . .
H29A H -0.4968 0.2607 0.3577 0.029 Uiso 1 1 calc R U . . .
H29B H -0.5929 0.3206 0.3243 0.029 Uiso 1 1 calc R U . . .
H29C H -0.5829 0.3306 0.3815 0.029 Uiso 1 1 calc R U . . .
C30 C -0.3778(4) 0.3886(3) 0.30649(16) 0.0236(9) Uani 1 1 d . U . . .
H30A H -0.3174 0.4374 0.3061 0.035 Uiso 1 1 calc R U . . .
H30B H -0.4352 0.3936 0.2776 0.035 Uiso 1 1 calc R U . . .
H30C H -0.3393 0.3276 0.3073 0.035 Uiso 1 1 calc R U . . .
C31 C -0.5174(4) 0.4937(3) 0.34622(17) 0.0247(9) Uani 1 1 d . U . . .
H31A H -0.5577 0.5042 0.3748 0.037 Uiso 1 1 calc R U . . .
H31B H -0.5768 0.4894 0.3179 0.037 Uiso 1 1 calc R U . . .
H31C H -0.4633 0.5456 0.3423 0.037 Uiso 1 1 calc R U . . .
C32 C -0.3759(5) 0.6021(4) 0.51648(19) 0.0309(10) Uani 1 1 d . U . . .
H32A H -0.4042 0.5563 0.5384 0.046 Uiso 1 1 calc R U . . .
H32B H -0.4312 0.6046 0.4868 0.046 Uiso 1 1 calc R U . . .
H32C H -0.3715 0.6634 0.5318 0.046 Uiso 1 1 calc R U . . .
C33 C -0.1971(6) 0.6539(4) 0.4753(2) 0.0374(12) Uani 1 1 d . U . . .
H33A H -0.1960 0.7117 0.4938 0.056 Uiso 1 1 calc R U . . .
H33B H -0.2469 0.6621 0.4445 0.056 Uiso 1 1 calc R U . . .
H33C H -0.1158 0.6381 0.4694 0.056 Uiso 1 1 calc R U . . .
C34 C -0.1658(5) 0.5623(3) 0.5523(2) 0.0352(12) Uani 1 1 d . U . . .
H34A H -0.1945 0.5112 0.5710 0.053 Uiso 1 1 calc R U . . .
H34B H -0.1656 0.6200 0.5708 0.053 Uiso 1 1 calc R U . . .
H34C H -0.0847 0.5486 0.5453 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6334(4) 0.2916(3) 0.58106(17) 0.0238(9) Uani 1 1 d . U . . .
H35A H 0.6097 0.2574 0.5513 0.036 Uiso 1 1 calc R U . . .
H35B H 0.6983 0.3344 0.5763 0.036 Uiso 1 1 calc R U . . .
H35C H 0.5652 0.3270 0.5899 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7743(4) 0.1579(3) 0.60420(19) 0.0280(10) Uani 1 1 d . U . . .
H36A H 0.8017 0.1127 0.6292 0.042 Uiso 1 1 calc R U . . .
H36B H 0.8416 0.1963 0.5970 0.042 Uiso 1 1 calc R U . . .
H36C H 0.7409 0.1250 0.5751 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7314(4) 0.2788(3) 0.66684(17) 0.0268(9) Uani 1 1 d . U . . .
H37A H 0.6694 0.3172 0.6786 0.040 Uiso 1 1 calc R U . . .
H37B H 0.7949 0.3189 0.6576 0.040 Uiso 1 1 calc R U . . .
H37C H 0.7643 0.2362 0.6923 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4147(4) 0.0053(3) 0.76857(15) 0.0224(8) Uani 1 1 d . U . . .
H38A H 0.4241 -0.0297 0.7988 0.034 Uiso 1 1 calc R U . . .
H38B H 0.3391 -0.0118 0.7498 0.034 Uiso 1 1 calc R U . . .
H38C H 0.4148 0.0720 0.7755 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6391(4) 0.0095(3) 0.77039(15) 0.0190(8) Uani 1 1 d . U . . .
H39A H 0.7072 -0.0091 0.7540 0.028 Uiso 1 1 calc R U . . .
H39B H 0.6435 -0.0219 0.8016 0.028 Uiso 1 1 calc R U . . .
H39C H 0.6408 0.0769 0.7753 0.028 Uiso 1 1 calc R U . . .
C40 C 0.5251(4) -0.1260(3) 0.73001(17) 0.0212(8) Uani 1 1 d . U . . .
H40A H 0.5922 -0.1405 0.7122 0.032 Uiso 1 1 calc R U . . .
H40B H 0.4507 -0.1461 0.7114 0.032 Uiso 1 1 calc R U . . .
H40C H 0.5353 -0.1587 0.7609 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2088(5) 0.2320(5) 0.6898(2) 0.0515(15) Uani 1 1 d D U . . .
H41A H 0.2663 0.1805 0.6884 0.062 Uiso 1 1 calc R U . . .
H41B H 0.1998 0.2442 0.7240 0.062 Uiso 1 1 calc R U . . .
C42 C 0.5729(4) 0.9189(5) 0.5735(2) 0.0410(13) Uani 1 1 d D U . . .
H42A H 0.5723 0.8821 0.6032 0.049 Uiso 1 1 calc R U . . .
H42B H 0.5628 0.9852 0.5816 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2635(3) 0.3351(2) 0.66290(11) 0.0931(8) Uani 1 1 d D U . . .
Cl2 Cl 0.0669(3) 0.2002(2) 0.65779(13) 0.1000(9) Uani 1 1 d D U . . .
Cl3 Cl 0.45175(15) 0.88363(13) 0.53104(7) 0.0542(4) Uani 1 1 d D U . . .
Cl4 Cl 0.71429(12) 0.90369(12) 0.55060(5) 0.0426(3) Uani 1 1 d D U . . .
N1 N -0.1279(3) 0.1571(2) 0.45720(11) 0.0121(6) Uani 1 1 d . U . . .
N2 N 0.1893(3) 0.0108(2) 0.57641(11) 0.0118(6) Uani 1 1 d . U . . .
N3 N -0.0628(3) 0.1414(2) 0.34685(12) 0.0140(6) Uani 1 1 d . U . . .
O1 O -0.2911(3) 0.2436(2) 0.38253(10) 0.0164(5) Uani 1 1 d . U . . .
O2 O 0.3183(2) -0.04686(19) 0.66411(10) 0.0145(5) Uani 1 1 d . U . . .
Zn1 Zn -0.21112(4) 0.11965(3) 0.38672(2) 0.01174(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'
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'
Cl Cl 0.1484 0.1585 '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 123.6(3) . . ?
O1 C1 C2 119.3(3) . . ?
C6 C1 C2 117.1(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C25 121.6(3) . . ?
C1 C2 C25 119.9(3) . . ?
C2 C3 C4 124.9(4) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C26 123.3(4) . . ?
C3 C4 C26 120.1(3) . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 114.9(3) . . ?
C1 C6 C7 124.2(3) . . ?
N1 C7 C6 125.6(3) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C9 C8 N1 126.0(3) . . ?
C9 C8 C10 119.4(3) . 3_556 ?
N1 C8 C10 114.6(3) . 3_556 ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 N2 124.0(3) . . ?
C9 C10 C8 120.7(3) . 3_556 ?
N2 C10 C8 115.3(3) . 3_556 ?
N2 C11 C12 125.2(3) . . ?
N2 C11 H11 117.4 . . ?
C12 C11 H11 117.4 . . ?
C17 C12 C13 121.3(3) . . ?
C17 C12 C11 123.2(3) . . ?
C13 C12 C11 115.3(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 C27 123.2(3) . . ?
C15 C14 C27 120.3(3) . . ?
C16 C15 C14 124.8(3) . . ?
C16 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 C28 121.7(3) . . ?
C17 C16 C28 120.1(3) . . ?
O2 C17 C12 122.6(3) . . ?
O2 C17 C16 120.4(3) . . ?
C12 C17 C16 117.0(3) . . ?
N3 C18 C21 111.6(4) . . ?
N3 C18 H18A 109.3 . . ?
C21 C18 H18A 109.3 . . ?
N3 C18 H18B 109.3 . . ?
C21 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N3 C19 C22 111.4(4) . . ?
N3 C19 H19A 109.4 . . ?
C22 C19 H19A 109.4 . . ?
N3 C19 H19B 109.4 . . ?
C22 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N3 C20 C23 112.1(3) . . ?
N3 C20 H20A 109.2 . . ?
C23 C20 H20A 109.2 . . ?
N3 C20 H20B 109.2 . . ?
C23 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C24 C21 C18 108.9(3) . . ?
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 109.0(4) . . ?
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 108.7(3) . . ?
C24 C23 H23A 110.0 . . ?
C20 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C20 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C22 108.4(4) . . ?
C23 C24 C21 108.7(4) . . ?
C22 C24 C21 108.9(4) . . ?
C23 C24 H24 110.3 . . ?
C22 C24 H24 110.3 . . ?
C21 C24 H24 110.3 . . ?
C2 C25 C29 110.7(3) . . ?
C2 C25 C30 110.3(3) . . ?
C29 C25 C30 109.8(3) . . ?
C2 C25 C31 112.2(3) . . ?
C29 C25 C31 106.3(3) . . ?
C30 C25 C31 107.6(3) . . ?
C34 C26 C4 112.6(3) . . ?
C34 C26 C32 108.3(4) . . ?
C4 C26 C32 109.7(4) . . ?
C34 C26 C33 107.3(4) . . ?
C4 C26 C33 109.7(4) . . ?
C32 C26 C33 109.1(4) . . ?
C14 C27 C35 111.5(3) . . ?
C14 C27 C37 111.5(3) . . ?
C35 C27 C37 108.0(3) . . ?
C14 C27 C36 108.2(3) . . ?
C35 C27 C36 108.0(4) . . ?
C37 C27 C36 109.6(4) . . ?
C39 C28 C16 112.3(3) . . ?
C39 C28 C40 107.5(3) . . ?
C16 C28 C40 110.8(3) . . ?
C39 C28 C38 107.6(3) . . ?
C16 C28 C38 108.8(3) . . ?
C40 C28 C38 109.8(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 109.2(3) . . ?
Cl2 C41 H41A 109.8 . . ?
Cl1 C41 H41A 109.8 . . ?
Cl2 C41 H41B 109.8 . . ?
Cl1 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
Cl3 C42 Cl4 111.9(3) . . ?
Cl3 C42 H42A 109.2 . . ?
Cl4 C42 H42A 109.2 . . ?
Cl3 C42 H42B 109.2 . . ?
Cl4 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C7 N1 C8 122.0(3) . . ?
C7 N1 Zn1 125.7(3) . . ?
C8 N1 Zn1 112.3(2) . . ?
C11 N2 C10 120.6(3) . . ?
C11 N2 Zn1 124.4(2) . 3_556 ?
C10 N2 Zn1 112.6(2) . 3_556 ?
C20 N3 C18 108.1(3) . . ?
C20 N3 C19 108.7(4) . . ?
C18 N3 C19 109.2(4) . . ?
C20 N3 Zn1 108.9(2) . . ?
C18 N3 Zn1 111.2(3) . . ?
C19 N3 Zn1 110.6(3) . . ?
C1 O1 Zn1 131.7(2) . . ?
C17 O2 Zn1 126.7(2) . 3_556 ?
O1 Zn1 O2 100.92(11) . 3_556 ?
O1 Zn1 N2 146.74(12) . 3_556 ?
O2 Zn1 N2 84.98(11) 3_556 3_556 ?
O1 Zn1 N3 102.44(13) . . ?
O2 Zn1 N3 98.45(12) 3_556 . ?
N2 Zn1 N3 109.07(12) 3_556 . ?
O1 Zn1 N1 88.63(12) . . ?
O2 Zn1 N1 157.71(12) 3_556 . ?
N2 Zn1 N1 76.34(12) 3_556 . ?
N3 Zn1 N1 99.08(12) . . ?
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 1.302(5) . ?
C1 C6 1.429(5) . ?
C1 C2 1.445(5) . ?
C2 C3 1.378(5) . ?
C2 C25 1.532(5) . ?
C3 C4 1.420(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(5) . ?
C4 C26 1.533(5) . ?
C5 C6 1.426(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(5) . ?
C7 N1 1.291(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(5) . ?
C8 N1 1.412(4) . ?
C8 C10 1.415(5) 3_556 ?
C9 C10 1.390(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.402(4) . ?
C10 C8 1.415(5) 3_556 ?
C11 N2 1.286(5) . ?
C11 C12 1.439(5) . ?
C11 H11 0.9300 . ?
C12 C17 1.423(5) . ?
C12 C13 1.423(5) . ?
C13 C14 1.368(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(5) . ?
C14 C27 1.527(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.444(5) . ?
C16 C28 1.537(5) . ?
C17 O2 1.302(4) . ?
C18 N3 1.483(5) . ?
C18 C21 1.538(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.487(5) . ?
C19 C22 1.542(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N3 1.482(5) . ?
C20 C23 1.533(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C24 1.530(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.525(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.522(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C25 C29 1.537(6) . ?
C25 C30 1.539(6) . ?
C25 C31 1.541(5) . ?
C26 C34 1.525(6) . ?
C26 C32 1.537(6) . ?
C26 C33 1.538(6) . ?
C27 C35 1.533(6) . ?
C27 C37 1.534(6) . ?
C27 C36 1.535(6) . ?
C28 C39 1.534(5) . ?
C28 C40 1.539(5) . ?
C28 C38 1.542(6) . ?
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 1.767(5) . ?
C41 Cl1 1.769(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 Cl3 1.742(5) . ?
C42 Cl4 1.769(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
N1 Zn1 2.111(3) . ?
N2 Zn1 2.100(3) 3_556 ?
N3 Zn1 2.103(3) . ?
O1 Zn1 1.956(3) . ?
O2 Zn1 2.005(3) 3_556 ?
Zn1 O2 2.005(3) 3_556 ?
Zn1 N2 2.100(3) 3_556 ?
