#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/22/8102264.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_8102264
loop_
_publ_author_name
'Hui-Lu Wu'
'Rui-Rui Yun'
'Jing-Kun Yuan'
'Jian Ding'
'Yong-Qiang Tian'
_publ_section_title
;
 Crystal structure of
 [cinnamato-[tris(1-methylbenzimidazol-2-ylmethyl)- amine]-zinc(II)]
 perchlorate - dimethylformamide - methanol (1:1:2:0.5),
 [Zn(C27H27N7)(C9H7O2)](ClO4) · 2(CH3)2NCHO · 0.5CH3OH
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              152
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C42.50 H50 Cl N9 O8.50 Zn'
_chemical_formula_structural
'[Zn(C27H27N7)(C9H7O2)](ClO4) ?2(CH3)2NCHO ?0.5CH3OH'
_chemical_formula_sum            'C42.5 H50 Cl N9 O8.5 Zn'
_chemical_formula_weight         923.74
_chemical_melting_point          ?
_chemical_name_systematic
; 
[cinnamato-[tris(1-methylbenzimidazol-2-ylmethyl)amine]-zinc(II)]
perchlorate dimethylformamide solvate methanol (1:1:2:0.5)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.6860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.2012(11)
_cell_length_b                   15.3991(4)
_cell_length_c                   22.3422(7)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.05
_cell_volume                     8916.5(5)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-axis Spider'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36113
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for 
Absorption Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+10.9168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                6733
_reflns_number_total             8293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2228.cff
_cod_data_source_block           g0339
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C42.50 H50 Cl N9 O8.50 Zn'
_cod_database_code               8102264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.081816(12) 0.749891(18) 0.060982(18) 0.03560(14) Uani 1 1 d . . .
Cl Cl 0.09889(3) 0.25872(5) 0.28096(4) 0.0516(2) Uani 1 1 d . . .
O1 O 0.09345(9) 0.71440(14) 0.15548(13) 0.0515(5) Uani 1 1 d . A .
O2 O 0.08871(13) 0.8418(2) 0.19531(19) 0.1048(13) Uani 1 1 d . A .
O3 O 0.0910(3) 0.3474(2) 0.2852(3) 0.190(3) Uani 1 1 d . . .
O4 O 0.14860(13) 0.2325(4) 0.3421(2) 0.158(3) Uani 1 1 d . . .
O5 O 0.06442(11) 0.2127(2) 0.28597(17) 0.0813(9) Uani 1 1 d . . .
O6 O 0.08797(11) 0.24107(15) 0.20927(14) 0.0579(6) Uani 1 1 d . . .
O7 O 0.0000 0.8397(7) 0.2500 0.183(3) Uani 1 2 d S . .
O8 O 0.1433(2) 0.9756(3) -0.0455(3) 0.1419(18) Uani 1 1 d D . .
O9 O 0.2187(2) 0.6311(3) 0.1153(4) 0.163(3) Uani 1 1 d D . .
N1 N 0.07106(9) 0.62482(14) 0.01993(13) 0.0363(5) Uani 1 1 d . . .
N2 N 0.03740(9) 0.53054(15) -0.07580(14) 0.0410(6) Uani 1 1 d . . .
N3 N 0.01994(9) 0.82788(14) -0.01044(13) 0.0402(5) Uani 1 1 d . . .
N4 N -0.02291(10) 0.92382(15) -0.10565(14) 0.0479(6) Uani 1 1 d . . .
N5 N 0.14780(8) 0.81098(15) 0.09373(13) 0.0383(5) Uani 1 1 d . . .
N6 N 0.20835(10) 0.83202(18) 0.08120(16) 0.0495(6) Uani 1 1 d . . .
N7 N 0.07380(10) 0.76059(15) -0.05500(15) 0.0409(6) Uani 1 1 d . . .
N8 N 0.1877(2) 1.0637(5) -0.0644(5) 0.169(4) Uani 1 1 d D . .
N9 N 0.26172(19) 0.6574(3) 0.2405(4) 0.1190(19) Uani 1 1 d D . .
C1 C 0.04286(12) 0.68616(19) -0.10322(16) 0.0442(7) Uani 1 1 d . . .
H1A H 0.0534 0.6680 -0.1341 0.053 Uiso 1 1 calc R . .
H1B H 0.0059 0.7021 -0.1386 0.053 Uiso 1 1 calc R . .
C2 C 0.05137(10) 0.61386(17) -0.05213(16) 0.0377(6) Uani 1 1 d . . .
C3 C 0.01352(14) 0.4966(2) -0.15217(19) 0.0544(8) Uani 1 1 d . . .
H3A H -0.0072 0.5422 -0.1903 0.065 Uiso 1 1 calc R . .
H3B H -0.0088 0.4473 -0.1626 0.065 Uiso 1 1 calc R . .
H3C H 0.0404 0.4773 -0.1550 0.065 Uiso 1 1 calc R . .
C4 C 0.04915(10) 0.48357(18) -0.01382(17) 0.0404(6) Uani 1 1 d . . .
C5 C 0.04301(12) 0.39584(19) -0.0051(2) 0.0481(7) Uani 1 1 d . . .
H5 H 0.0282 0.3559 -0.0463 0.058 Uiso 1 1 calc R . .
C6 C 0.05940(12) 0.37022(19) 0.0656(2) 0.0498(8) Uani 1 1 d . . .
H6 H 0.0564 0.3108 0.0738 0.060 Uiso 1 1 calc R . .
C7 C 0.08038(12) 0.42863(19) 0.12581(19) 0.0471(7) Uani 1 1 d . . .
H7 H 0.0908 0.4085 0.1738 0.057 Uiso 1 1 calc R . .
C8 C 0.08639(11) 0.51578(18) 0.11724(17) 0.0421(7) Uani 1 1 d . . .
H8 H 0.1009 0.5556 0.1585 0.051 Uiso 1 1 calc R . .
C9 C 0.07039(10) 0.54248(17) 0.04614(16) 0.0366(6) Uani 1 1 d . . .
C10 C 0.04812(12) 0.84373(19) -0.08976(18) 0.0468(7) Uani 1 1 d . . .
H10A H 0.0269 0.8401 -0.1462 0.056 Uiso 1 1 calc R . .
H10B H 0.0742 0.8900 -0.0712 0.056 Uiso 1 1 calc R . .
C11 C 0.01502(11) 0.86443(17) -0.06866(17) 0.0438(7) Uani 1 1 d . . .
C12 C -0.03957(16) 0.9721(2) -0.17375(19) 0.0649(10) Uani 1 1 d . . .
H12A H -0.0093 0.9908 -0.1685 0.078 Uiso 1 1 calc R . .
H12B H -0.0593 1.0232 -0.1795 0.078 Uiso 1 1 calc R . .
H12C H -0.0613 0.9349 -0.2190 0.078 Uiso 1 1 calc R . .
C13 C -0.04477(12) 0.92617(18) -0.06976(18) 0.0504(8) Uani 1 1 d . . .
C14 C -0.08472(13) 0.9761(2) -0.0839(2) 0.0589(9) Uani 1 1 d . . .
H14 H -0.1022 1.0182 -0.1238 0.071 Uiso 1 1 calc R . .
C15 C -0.09740(13) 0.9612(2) -0.0371(2) 0.0658(11) Uani 1 1 d . . .
H15 H -0.1248 0.9938 -0.0454 0.079 Uiso 1 1 calc R . .
C16 C -0.07152(13) 0.8995(2) 0.0231(2) 0.0592(9) Uani 1 1 d . . .
H16 H -0.0820 0.8912 0.0537 0.071 Uiso 1 1 calc R . .
C17 C -0.03092(12) 0.8512(2) 0.0377(2) 0.0502(8) Uani 1 1 d . . .
H17 H -0.0129 0.8100 0.0782 0.060 Uiso 1 1 calc R . .
C18 C -0.01792(11) 0.86573(17) -0.00968(17) 0.0427(7) Uani 1 1 d . . .
C19 C 0.12696(13) 0.7580(2) -0.02722(19) 0.0467(7) Uani 1 1 d . . .
H19A H 0.1295 0.7884 -0.0637 0.056 Uiso 1 1 calc R . .
H19B H 0.1380 0.6970 -0.0228 0.056 Uiso 1 1 calc R . .
C20 C 0.16093(11) 0.80108(18) 0.04930(17) 0.0410(6) Uani 1 1 d . . .
C21 C 0.23534(14) 0.8289(3) 0.0490(2) 0.0706(11) Uani 1 1 d . . .
H21A H 0.2113 0.8107 -0.0048 0.085 Uiso 1 1 calc R . .
H21B H 0.2639 0.7874 0.0780 0.085 Uiso 1 1 calc R . .
H21C H 0.2490 0.8867 0.0521 0.085 Uiso 1 1 calc R . .
C22 C 0.22834(12) 0.8630(2) 0.1532(2) 0.0510(8) Uani 1 1 d . . .
C23 C 0.27610(15) 0.8995(3) 0.2114(3) 0.0774(12) Uani 1 1 d . . .
H23 H 0.3023 0.9068 0.2064 0.093 Uiso 1 1 calc R . .
C24 C 0.28317(16) 0.9243(4) 0.2763(3) 0.0928(16) Uani 1 1 d . . .
H24 H 0.3153 0.9488 0.3177 0.111 Uiso 1 1 calc R . .
C25 C 0.24472(16) 0.9145(3) 0.2832(2) 0.0787(13) Uani 1 1 d . . .
H25 H 0.2510 0.9342 0.3287 0.094 Uiso 1 1 calc R . .
C26 C 0.19724(13) 0.8770(2) 0.22596(18) 0.0539(8) Uani 1 1 d . . .
H26 H 0.1713 0.8698 0.2315 0.065 Uiso 1 1 calc R . .
C27 C 0.18996(11) 0.85088(18) 0.16075(17) 0.0439(7) Uani 1 1 d . . .
C28 C 0.09524(14) 0.7622(3) 0.2025(2) 0.0593(9) Uani 1 1 d D . .
C29 C 0.1075(2) 0.7377(3) 0.2761(3) 0.0524(16) Uiso 0.679(11) 1 d PD A 1
H29 H 0.1073 0.7796 0.3071 0.063 Uiso 0.679(11) 1 calc PR A 1
C30 C 0.1188(2) 0.6556(3) 0.2975(3) 0.0576(18) Uani 0.679(11) 1 d PD A 1
H30 H 0.1194 0.6164 0.2653 0.069 Uiso 0.679(11) 1 calc PR A 1
C29' C 0.1095(6) 0.6926(6) 0.2589(6) 0.087(6) Uani 0.321(11) 1 d PD A 2
H29' H 0.1160 0.6369 0.2482 0.105 Uiso 0.321(11) 1 calc PR A 2
C30' C 0.1141(4) 0.6989(5) 0.3218(5) 0.051(3) Uani 0.321(11) 1 d PD A 2
H30' H 0.1071 0.7516 0.3358 0.062 Uiso 0.321(11) 1 calc PR A 2
C31 C 0.13051(17) 0.6206(3) 0.3690(2) 0.0801(13) Uani 1 1 d D . .
C32 C 0.13276(19) 0.6624(4) 0.4256(4) 0.1028(19) Uani 1 1 d . A .
H32 H 0.1250 0.7227 0.4197 0.123 Uiso 1 1 calc R . .
C33 C 0.1459(2) 0.6207(5) 0.4911(4) 0.106(2) Uani 1 1 d . . .
H33 H 0.1461 0.6518 0.5280 0.128 Uiso 1 1 calc R A .
C34 C 0.15890(17) 0.5310(4) 0.5018(2) 0.0829(15) Uani 1 1 d . A .
H34 H 0.1688 0.5009 0.5462 0.100 Uiso 1 1 calc R . .
C35 C 0.15665(16) 0.4906(3) 0.4463(2) 0.0698(11) Uani 1 1 d . . .
H35 H 0.1649 0.4306 0.4513 0.084 Uiso 1 1 calc R A .
C36 C 0.14246(17) 0.5353(3) 0.3823(2) 0.0723(11) Uani 1 1 d . A .
H36 H 0.1410 0.5036 0.3445 0.087 Uiso 1 1 calc R . .
C37 C 0.0444(3) 0.8836(4) 0.2787(5) 0.0599(19) Uani 0.50 1 d P . .
H37A H 0.0401 0.9450 0.2852 0.072 Uiso 0.50 1 calc PR . .
H37B H 0.0521 0.8785 0.2430 0.072 Uiso 0.50 1 calc PR . .
H37C H 0.0729 0.8589 0.3284 0.072 Uiso 0.50 1 calc PR . .
C38 C 0.1716(9) 1.0044(12) -0.1264(9) 0.287(16) Uani 0.677(7) 1 d PD B 1
H38A H 0.2021 0.9780 -0.1165 0.344 Uiso 0.677(7) 1 calc PR B 1
H38B H 0.1521 1.0364 -0.1749 0.344 Uiso 0.677(7) 1 calc PR B 1
H38C H 0.1498 0.9587 -0.1295 0.344 Uiso 0.677(7) 1 calc PR B 1
C39 C 0.2155(5) 1.1032(9) 0.0108(7) 0.231(11) Uani 0.677(7) 1 d PD B 1
H39A H 0.1956 1.0963 0.0293 0.277 Uiso 0.677(7) 1 calc PR B 1
H39B H 0.2205 1.1652 0.0073 0.277 Uiso 0.677(7) 1 calc PR B 1
H39C H 0.2491 1.0750 0.0465 0.277 Uiso 0.677(7) 1 calc PR B 1
C40 C 0.1523(3) 1.0017(6) -0.0876(5) 0.128(4) Uani 0.677(7) 1 d PD B 1
H40 H 0.1339 0.9779 -0.1376 0.153 Uiso 0.677(7) 1 calc PR B 1
C38' C 0.1982(13) 1.073(4) -0.1180(17) 0.31(4) Uani 0.323(7) 1 d PD B 2
H38D H 0.1821 1.1258 -0.1480 0.372 Uiso 0.323(7) 1 calc PR B 2
H38E H 0.1841 1.0224 -0.1526 0.372 Uiso 0.323(7) 1 calc PR B 2
H38F H 0.2356 1.0754 -0.0897 0.372 Uiso 0.323(7) 1 calc PR B 2
C39' C 0.2164(8) 1.1366(9) -0.0613(16) 0.119(10) Uani 0.323(7) 1 d PD B 2
H39D H 0.2277 1.1738 -0.0177 0.143 Uiso 0.323(7) 1 calc PR B 2
H39E H 0.1943 1.1701 -0.1089 0.143 Uiso 0.323(7) 1 calc PR B 2
H39F H 0.2466 1.1153 -0.0552 0.143 Uiso 0.323(7) 1 calc PR B 2
C40' C 0.1735(6) 1.0360(9) -0.0233(8) 0.128(4) Uani 0.323(7) 1 d PD B 2
H40' H 0.1870 1.0637 0.0238 0.153 Uiso 0.323(7) 1 calc PR B 2
C41 C 0.2123(5) 0.6400(9) 0.2221(15) 0.194(11) Uani 0.570(9) 1 d PD C .
H41A H 0.2022 0.6896 0.2375 0.233 Uiso 0.570(9) 1 calc PR . .
H41B H 0.2149 0.5879 0.2496 0.233 Uiso 0.570(9) 1 calc PR . .
H41C H 0.1864 0.6306 0.1668 0.233 Uiso 0.570(9) 1 calc PR . .
C42 C 0.3100(4) 0.6941(7) 0.3061(6) 0.133(5) Uani 0.570(9) 1 d PD C .
H42A H 0.3343 0.6979 0.2951 0.159 Uiso 0.570(9) 1 calc PR . .
H42B H 0.3245 0.6570 0.3510 0.159 Uiso 0.570(9) 1 calc PR . .
H42C H 0.3037 0.7524 0.3164 0.159 Uiso 0.570(9) 1 calc PR . .
C43 C 0.2586(3) 0.6530(6) 0.1777(3) 0.130(5) Uani 0.570(9) 1 d PD C .
H43 H 0.2881 0.6672 0.1817 0.156 Uiso 0.570(9) 1 calc PR . .
C41' C 0.2560(10) 0.6539(12) 0.2998(11) 0.174(11) Uani 0.430(9) 1 d PD C 2
H41D H 0.2437 0.7102 0.3030 0.208 Uiso 0.430(9) 1 calc PR C 2
H41E H 0.2894 0.6406 0.3491 0.208 Uiso 0.430(9) 1 calc PR C 2
H41F H 0.2310 0.6087 0.2871 0.208 Uiso 0.430(9) 1 calc PR C 2
C42' C 0.3127(4) 0.6571(15) 0.2615(14) 0.143(8) Uani 0.430(9) 1 d PD C 2
H42D H 0.3300 0.6022 0.2869 0.172 Uiso 0.430(9) 1 calc PR C 2
H42E H 0.3328 0.7055 0.2965 0.172 Uiso 0.430(9) 1 calc PR C 2
H42F H 0.3097 0.6635 0.2152 0.172 Uiso 0.430(9) 1 calc PR C 2
C43' C 0.2187(3) 0.6380(9) 0.1699(4) 0.130(5) Uani 0.430(9) 1 d PD C 2
H43' H 0.1873 0.6295 0.1620 0.156 Uiso 0.430(9) 1 calc PR C 2
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 Zn N3 115.53(10) . . ?
O1 Zn N5 107.11(10) . . ?
N3 Zn N5 109.85(9) . . ?
O1 Zn N1 94.63(9) . . ?
N3 Zn N1 113.19(9) . . ?
N5 Zn N1 115.79(9) . . ?
O1 Zn N7 167.08(9) . . ?
N3 Zn N7 74.92(9) . . ?
N5 Zn N7 74.41(9) . . ?
N1 Zn N7 73.59(8) . . ?
O4 Cl O3 111.9(4) . . ?
O4 Cl O5 107.5(3) . . ?
O3 Cl O5 106.8(3) . . ?
O4 Cl O6 111.0(2) . . ?
O3 Cl O6 109.42(19) . . ?
O5 Cl O6 110.09(16) . . ?
C28 O1 Zn 127.6(2) . . ?
C37 O7 C37 120.5(10) . 2 ?
C40 O8 C40' 61.8(7) . . ?
C43' O9 C43 61.1(9) . . ?
C2 N1 C9 105.6(2) . . ?
C2 N1 Zn 118.59(18) . . ?
C9 N1 Zn 134.49(19) . . ?
C2 N2 C4 106.9(2) . . ?
C2 N2 C3 126.9(3) . . ?
C4 N2 C3 126.2(2) . . ?
C11 N3 C18 105.9(2) . . ?
C11 N3 Zn 117.7(2) . . ?
C18 N3 Zn 135.7(2) . . ?
C11 N4 C13 107.0(3) . . ?
C11 N4 C12 126.0(3) . . ?
C13 N4 C12 126.9(3) . . ?
C20 N5 C27 106.0(2) . . ?
C20 N5 Zn 117.38(18) . . ?
C27 N5 Zn 135.5(2) . . ?
C20 N6 C22 106.8(3) . . ?
C20 N6 C21 127.1(3) . . ?
C22 N6 C21 126.0(3) . . ?
C19 N7 C10 113.5(2) . . ?
C19 N7 C1 113.4(2) . . ?
C10 N7 C1 112.7(2) . . ?
C19 N7 Zn 104.25(19) . . ?
C10 N7 Zn 105.28(19) . . ?
C1 N7 Zn 106.82(18) . . ?
C40' N8 C40 55.9(6) . . ?
C40' N8 C39' 136.1(13) . . ?
C40 N8 C39' 164.3(13) . . ?
C40' N8 C38' 166(3) . . ?
C40 N8 C38' 111(2) . . ?
C39' N8 C38' 58(2) . . ?
C40' N8 C39 65.3(8) . . ?
C40 N8 C39 121.1(9) . . ?
C39' N8 C39 72.3(13) . . ?
C38' N8 C39 128(2) . . ?
C40' N8 C38 112.1(12) . . ?
C40 N8 C38 58.2(11) . . ?
C39' N8 C38 111.8(15) . . ?
C38' N8 C38 54(2) . . ?
C39 N8 C38 162.8(11) . . ?
C43' N9 C43 55.3(8) . . ?
C43' N9 C41 55.9(10) . . ?
C43 N9 C41 111.2(13) . . ?
C43' N9 C42' 123.4(13) . . ?
C43 N9 C42' 69.4(11) . . ?
C41 N9 C42' 169.1(10) . . ?
C43' N9 C42 165.2(9) . . ?
C43 N9 C42 113.0(8) . . ?
C41 N9 C42 134.5(14) . . ?
C42' N9 C42 48.9(10) . . ?
C43' N9 C41' 114.5(10) . . ?
C43 N9 C41' 169.5(11) . . ?
C41 N9 C41' 58.7(11) . . ?
C42' N9 C41' 119.9(14) . . ?
C42 N9 C41' 77.5(11) . . ?
N7 C1 C2 108.1(2) . . ?
N7 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N7 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 N2 112.7(3) . . ?
N1 C2 C1 123.6(2) . . ?
N2 C2 C1 123.7(3) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C9 106.2(2) . . ?
N2 C4 C5 132.0(3) . . ?
C9 C4 C5 121.8(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 H5 121.6 . . ?
C4 C5 H5 121.6 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C8 C9 C4 120.7(3) . . ?
C8 C9 N1 130.7(3) . . ?
C4 C9 N1 108.6(2) . . ?
N7 C10 C11 108.8(3) . . ?
N7 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N7 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C11 N4 112.6(3) . . ?
N3 C11 C10 124.0(3) . . ?
N4 C11 C10 123.3(3) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 131.1(3) . . ?
N4 C13 C18 106.8(3) . . ?
C14 C13 C18 122.1(4) . . ?
C15 C14 C13 116.1(3) . . ?
C15 C14 H14 122.0 . . ?
C13 C14 H14 122.0 . . ?
C14 C15 C16 123.0(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 117.0(3) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C17 C18 N3 130.8(3) . . ?
C17 C18 C13 121.5(3) . . ?
N3 C18 C13 107.7(3) . . ?
N7 C19 C20 108.8(3) . . ?
N7 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
N7 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N5 C20 N6 112.8(3) . . ?
N5 C20 C19 123.0(3) . . ?
N6 C20 C19 124.1(3) . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 131.5(4) . . ?
N6 C22 C27 106.4(3) . . ?
C23 C22 C27 122.1(4) . . ?
C24 C23 C22 116.3(4) . . ?
C24 C23 H23 121.9 . . ?
C22 C23 H23 121.9 . . ?
C23 C24 C25 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 122.4(4) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.2(4) . . ?
C27 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 N5 131.0(3) . . ?
C22 C27 N5 107.9(3) . . ?
O2 C28 O1 124.0(4) . . ?
O2 C28 C29 107.6(4) . . ?
O1 C28 C29 128.3(4) . . ?
O2 C28 C29' 139.6(6) . . ?
O1 C28 C29' 96.3(5) . . ?
C29 C28 C29' 32.0(5) . . ?
C30 C29 C28 117.8(4) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C29 C30 C31 124.0(4) . . ?
C29 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C30' C29' C28 127.8(7) . . ?
C30' C29' H29' 116.1 . . ?
C28 C29' H29' 116.1 . . ?
C29' C30' C31 116.7(5) . . ?
C29' C30' H30' 121.6 . . ?
C31 C30' H30' 121.6 . . ?
C36 C31 C32 114.4(4) . . ?
C36 C31 C30' 152.3(6) . . ?
C32 C31 C30' 93.3(6) . . ?
C36 C31 C30 115.6(4) . . ?
C32 C31 C30 130.0(5) . . ?
C30' C31 C30 36.8(4) . . ?
C31 C32 C33 123.3(5) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 125.3(5) . . ?
C31 C36 H36 117.3 . . ?
C35 C36 H36 117.3 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
O8 C40 N8 120.9(7) . . ?
O8 C40 H40 119.6 . . ?
N8 C40 H40 119.6 . . ?
N8 C38' H38D 109.5 . . ?
N8 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
N8 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
N8 C39' H39D 109.5 . . ?
N8 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
N8 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
O8 C40' N8 121.1(7) . . ?
O8 C40' H40' 119.5 . . ?
N8 C40' H40' 119.5 . . ?
N9 C41 H41A 109.5 . . ?
N9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N9 C42 H42A 109.5 . . ?
N9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C43 N9 121.6(8) . . ?
O9 C43 H43 119.2 . . ?
N9 C43 H43 119.2 . . ?
N9 C41' H41D 109.5 . . ?
N9 C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
N9 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
N9 C42' H42D 109.5 . . ?
N9 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
N9 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
O9 C43' N9 121.8(9) . . ?
O9 C43' H43' 119.1 . . ?
N9 C43' H43' 119.1 . . ?
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
Zn O1 1.971(2) . ?
Zn N3 2.027(2) . ?
Zn N5 2.053(2) . ?
Zn N1 2.066(2) . ?
Zn N7 2.439(3) . ?
Cl O4 1.391(4) . ?
Cl O3 1.405(4) . ?
Cl O5 1.409(3) . ?
Cl O6 1.430(3) . ?
O1 C28 1.254(5) . ?
O2 C28 1.237(5) . ?
O7 C37 1.364(8) . ?
O7 C37 1.364(8) 2 ?
O8 C40 1.220(3) . ?
O8 C40' 1.222(3) . ?
O9 C43' 1.224(3) . ?
O9 C43 1.226(3) . ?
N1 C2 1.316(4) . ?
N1 C9 1.403(4) . ?
N2 C2 1.354(3) . ?
N2 C4 1.385(4) . ?
N2 C3 1.457(4) . ?
N3 C11 1.330(4) . ?
N3 C18 1.396(4) . ?
N4 C11 1.343(4) . ?
N4 C13 1.378(5) . ?
N4 C12 1.457(4) . ?
N5 C20 1.319(4) . ?
N5 C27 1.400(4) . ?
N6 C20 1.346(4) . ?
N6 C22 1.386(4) . ?
N6 C21 1.460(4) . ?
N7 C19 1.461(4) . ?
N7 C10 1.463(4) . ?
N7 C1 1.465(3) . ?
N8 C40' 1.336(3) . ?
N8 C40 1.341(3) . ?
N8 C39' 1.447(3) . ?
N8 C38' 1.449(3) . ?
N8 C39 1.450(3) . ?
N8 C38 1.454(3) . ?
N9 C43' 1.342(3) . ?
N9 C43 1.343(3) . ?
N9 C41 1.444(3) . ?
N9 C42' 1.445(3) . ?
N9 C42 1.449(3) . ?
N9 C41' 1.451(3) . ?
C1 C2 1.490(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.391(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.369(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.476(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.388(5) . ?
C13 C18 1.403(4) . ?
C14 C15 1.369(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C19 C20 1.492(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.394(5) . ?
C22 C27 1.399(5) . ?
C23 C24 1.371(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C28 C29 1.474(3) . ?
C28 C29' 1.488(3) . ?
C29 C30 1.321(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.490(3) . ?
C30 H30 0.9500 . ?
C29' C30' 1.320(3) . ?
C29' H29' 0.9500 . ?
C30' C31 1.464(3) . ?
C30' H30' 0.9500 . ?
C31 C36 1.349(7) . ?
C31 C32 1.378(8) . ?
C32 C33 1.396(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.346(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40' 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43' 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn O1 C28 -50.3(3) . . . . ?
N5 Zn O1 C28 72.5(3) . . . . ?
N1 Zn O1 C28 -168.7(3) . . . . ?
N7 Zn O1 C28 167.3(3) . . . . ?
O1 Zn N1 C2 166.5(2) . . . . ?
N3 Zn N1 C2 46.1(2) . . . . ?
N5 Zn N1 C2 -82.0(2) . . . . ?
N7 Zn N1 C2 -19.0(2) . . . . ?
O1 Zn N1 C9 1.6(3) . . . . ?
N3 Zn N1 C9 -118.8(2) . . . . ?
N5 Zn N1 C9 113.1(3) . . . . ?
N7 Zn N1 C9 176.2(3) . . . . ?
O1 Zn N3 C11 169.78(18) . . . . ?
N5 Zn N3 C11 48.5(2) . . . . ?
N1 Zn N3 C11 -82.6(2) . . . . ?
N7 Zn N3 C11 -18.34(19) . . . . ?
O1 Zn N3 C18 1.1(3) . . . . ?
N5 Zn N3 C18 -120.1(3) . . . . ?
N1 Zn N3 C18 108.7(3) . . . . ?
N7 Zn N3 C18 173.0(3) . . . . ?
O1 Zn N5 C20 145.9(2) . . . . ?
N3 Zn N5 C20 -87.9(2) . . . . ?
N1 Zn N5 C20 41.9(2) . . . . ?
N7 Zn N5 C20 -20.7(2) . . . . ?
O1 Zn N5 C27 -20.0(3) . . . . ?
N3 Zn N5 C27 106.2(3) . . . . ?
N1 Zn N5 C27 -124.1(3) . . . . ?
N7 Zn N5 C27 173.3(3) . . . . ?
O1 Zn N7 C19 -68.8(5) . . . . ?
N3 Zn N7 C19 145.99(18) . . . . ?
N5 Zn N7 C19 29.86(17) . . . . ?
N1 Zn N7 C19 -93.71(18) . . . . ?
O1 Zn N7 C10 171.6(4) . . . . ?
N3 Zn N7 C10 26.32(18) . . . . ?
N5 Zn N7 C10 -89.81(18) . . . . ?
N1 Zn N7 C10 146.6(2) . . . . ?
O1 Zn N7 C1 51.5(5) . . . . ?
N3 Zn N7 C1 -93.7(2) . . . . ?
N5 Zn N7 C1 150.1(2) . . . . ?
N1 Zn N7 C1 26.57(18) . . . . ?
C19 N7 C1 C2 85.4(3) . . . . ?
C10 N7 C1 C2 -144.0(3) . . . . ?
Zn N7 C1 C2 -28.8(3) . . . . ?
C9 N1 C2 N2 0.4(3) . . . . ?
Zn N1 C2 N2 -168.47(18) . . . . ?
C9 N1 C2 C1 177.4(3) . . . . ?
Zn N1 C2 C1 8.5(4) . . . . ?
C4 N2 C2 N1 -0.2(3) . . . . ?
C3 N2 C2 N1 178.6(3) . . . . ?
C4 N2 C2 C1 -177.2(3) . . . . ?
C3 N2 C2 C1 1.6(5) . . . . ?
N7 C1 C2 N1 17.3(4) . . . . ?
N7 C1 C2 N2 -166.0(3) . . . . ?
C2 N2 C4 C9 -0.1(3) . . . . ?
C3 N2 C4 C9 -178.9(3) . . . . ?
C2 N2 C4 C5 179.7(3) . . . . ?
C3 N2 C4 C5 0.9(5) . . . . ?
N2 C4 C5 C6 179.6(3) . . . . ?
C9 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 N1 179.5(3) . . . . ?
N2 C4 C9 C8 179.9(3) . . . . ?
C5 C4 C9 C8 0.1(4) . . . . ?
N2 C4 C9 N1 0.4(3) . . . . ?
C5 C4 C9 N1 -179.5(3) . . . . ?
C2 N1 C9 C8 -179.9(3) . . . . ?
Zn N1 C9 C8 -13.7(5) . . . . ?
C2 N1 C9 C4 -0.5(3) . . . . ?
Zn N1 C9 C4 165.8(2) . . . . ?
C19 N7 C10 C11 -142.1(3) . . . . ?
C1 N7 C10 C11 87.4(3) . . . . ?
Zn N7 C10 C11 -28.7(3) . . . . ?
C18 N3 C11 N4 0.5(3) . . . . ?
Zn N3 C11 N4 -171.27(18) . . . . ?
C18 N3 C11 C10 179.3(3) . . . . ?
Zn N3 C11 C10 7.5(3) . . . . ?
C13 N4 C11 N3 -0.5(3) . . . . ?
C12 N4 C11 N3 -176.9(3) . . . . ?
C13 N4 C11 C10 -179.3(3) . . . . ?
C12 N4 C11 C10 4.3(4) . . . . ?
N7 C10 C11 N3 18.4(4) . . . . ?
N7 C10 C11 N4 -163.0(3) . . . . ?
C11 N4 C13 C14 179.3(3) . . . . ?
C12 N4 C13 C14 -4.3(5) . . . . ?
C11 N4 C13 C18 0.2(3) . . . . ?
C12 N4 C13 C18 176.6(3) . . . . ?
N4 C13 C14 C15 179.3(3) . . . . ?
C18 C13 C14 C15 -1.8(4) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 N3 -179.4(3) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C11 N3 C18 C17 178.8(3) . . . . ?
Zn N3 C18 C17 -11.6(5) . . . . ?
C11 N3 C18 C13 -0.3(3) . . . . ?
Zn N3 C18 C13 169.2(2) . . . . ?
N4 C13 C18 C17 -179.2(3) . . . . ?
C14 C13 C18 C17 1.7(4) . . . . ?
N4 C13 C18 N3 0.1(3) . . . . ?
C14 C13 C18 N3 -179.1(3) . . . . ?
C10 N7 C19 C20 80.9(3) . . . . ?
C1 N7 C19 C20 -148.8(3) . . . . ?
Zn N7 C19 C20 -33.1(3) . . . . ?
C27 N5 C20 N6 -0.6(3) . . . . ?
Zn N5 C20 N6 -170.4(2) . . . . ?
C27 N5 C20 C19 177.9(3) . . . . ?
Zn N5 C20 C19 8.1(4) . . . . ?
C22 N6 C20 N5 1.4(4) . . . . ?
C21 N6 C20 N5 177.8(3) . . . . ?
C22 N6 C20 C19 -177.1(3) . . . . ?
C21 N6 C20 C19 -0.7(5) . . . . ?
N7 C19 C20 N5 21.4(4) . . . . ?
N7 C19 C20 N6 -160.3(3) . . . . ?
C20 N6 C22 C23 178.0(4) . . . . ?
C21 N6 C22 C23 1.5(6) . . . . ?
C20 N6 C22 C27 -1.6(4) . . . . ?
C21 N6 C22 C27 -178.1(3) . . . . ?
N6 C22 C23 C24 179.5(4) . . . . ?
C27 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C25 C26 C27 C22 -0.8(5) . . . . ?
C25 C26 C27 N5 179.4(4) . . . . ?
N6 C22 C27 C26 -178.5(3) . . . . ?
C23 C22 C27 C26 1.8(5) . . . . ?
N6 C22 C27 N5 1.3(3) . . . . ?
C23 C22 C27 N5 -178.4(3) . . . . ?
C20 N5 C27 C26 179.3(3) . . . . ?
Zn N5 C27 C26 -13.6(5) . . . . ?
C20 N5 C27 C22 -0.4(3) . . . . ?
Zn N5 C27 C22 166.6(2) . . . . ?
Zn O1 C28 O2 1.5(6) . . . . ?
Zn O1 C28 C29 -175.3(3) . . . . ?
Zn O1 C28 C29' -175.3(6) . . . . ?
O2 C28 C29 C30 -176.4(5) . . . . ?
O1 C28 C29 C30 0.8(8) . . . . ?
C29' C28 C29 C30 0.8(13) . . . . ?
C28 C29 C30 C31 -178.3(5) . . . . ?
O2 C28 C29' C30' 9(2) . . . . ?
O1 C28 C29' C30' -174.8(14) . . . . ?
C29 C28 C29' C30' 5.2(8) . . . . ?
C28 C29' C30' C31 -177.8(10) . . . . ?
C29' C30' C31 C36 -6.3(19) . . . . ?
C29' C30' C31 C32 175.8(11) . . . . ?
C29' C30' C31 C30 0.2(10) . . . . ?
C29 C30 C31 C36 -178.4(6) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C29 C30 C31 C30' 5.0(8) . . . . ?
C36 C31 C32 C33 -0.4(7) . . . . ?
C30' C31 C32 C33 178.5(6) . . . . ?
C30 C31 C32 C33 -178.1(5) . . . . ?
C31 C32 C33 C34 1.6(7) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C32 C31 C36 C35 -0.8(7) . . . . ?
C30' C31 C36 C35 -178.5(11) . . . . ?
C30 C31 C36 C35 177.1(4) . . . . ?
C34 C35 C36 C31 0.9(7) . . . . ?
C40' O8 C40 N8 4.7(12) . . . . ?
C40' N8 C40 O8 -4.6(12) . . . . ?
C39' N8 C40 O8 -148(4) . . . . ?
C38' N8 C40 O8 169.5(15) . . . . ?
C39 N8 C40 O8 -1.7(14) . . . . ?
C38 N8 C40 O8 158.2(15) . . . . ?
C40 O8 C40' N8 -4.7(12) . . . . ?
C40 N8 C40' O8 4.6(12) . . . . ?
C39' N8 C40' O8 171.2(16) . . . . ?
C38' N8 C40' O8 -18(7) . . . . ?
C39 N8 C40' O8 -173(2) . . . . ?
C38 N8 C40' O8 -11(2) . . . . ?
C43' O9 C43 N9 3.5(11) . . . . ?
C43' N9 C43 O9 -3.4(10) . . . . ?
C41 N9 C43 O9 -4.4(11) . . . . ?
C42' N9 C43 O9 163.9(13) . . . . ?
C42 N9 C43 O9 -173.2(8) . . . . ?
C41' N9 C43 O9 11(6) . . . . ?
C43 O9 C43' N9 -3.5(11) . . . . ?
C43 N9 C43' O9 3.4(10) . . . . ?
C41 N9 C43' O9 -178(2) . . . . ?
C42' N9 C43' O9 -11(2) . . . . ?
C42 N9 C43' O9 43(4) . . . . ?
C41' N9 C43' O9 -173.7(13) . . . . ?
