#------------------------------------------------------------------------------
#$Date: 2022-08-16 01:54:01 +0300 (Tue, 16 Aug 2022) $
#$Revision: 277249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710972.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_7710972
loop_
_publ_author_name
'Chandel, Dolly'
'Pal, Chandrani'
'Saha, Bapan'
'Ikbal, Sk Asif'
'Rath, Sankar Prasad'
_publ_section_title
;
 Induction and Rationalization of Supramolecular Chirality in
 Highly-Flexible Zn(II)porphyrin Dimer: Structural, Spectroscopic and
 Theoretical Investigations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01745H
_journal_year                    2022
_chemical_formula_moiety         'C86 H109 N9 O2 Zn2 [C1 H2 Cl2]'
_chemical_formula_sum            'C87 H111 Cl2 N9 O2 Zn2'
_chemical_formula_weight         1516.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                97.005(5)
_cell_angle_beta                 107.972(5)
_cell_angle_gamma                113.040(5)
_cell_formula_units_Z            2
_cell_length_a                   13.539(5)
_cell_length_b                   16.712(5)
_cell_length_c                   20.840(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     3966(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28705
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.139
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         14710
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.1194
_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)+(0.1283P)²+25.7999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2878
_refine_ls_wR_factor_ref         0.3348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7234
_reflns_number_total             14710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01745h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7710972
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.31150(9) -0.46661(7) -0.36309(6) 0.0279(3) Uani 1 1 d . . . . .
Zn2 Zn -0.10763(10) -0.09086(8) -0.09553(6) 0.0324(3) Uani 1 1 d . . . . .
N1 N -0.4409(6) -0.4355(5) -0.4149(4) 0.0239(17) Uani 1 1 d . . . . .
N2 N -0.4258(7) -0.5704(5) -0.3391(4) 0.0310(19) Uani 1 1 d . . . . .
N3 N -0.1931(7) -0.5154(7) -0.3290(5) 0.052(3) Uani 1 1 d . . . . .
N4 N -0.2033(7) -0.3770(5) -0.4000(4) 0.035(2) Uani 1 1 d . . . . .
N5 N -0.2456(6) -0.0755(5) -0.1531(4) 0.0319(19) Uani 1 1 d . . . . .
N6 N -0.1957(6) -0.1575(5) -0.0396(4) 0.0292(19) Uani 1 1 d . . . . .
N7 N 0.0388(6) -0.0923(5) -0.0296(4) 0.0284(18) Uani 1 1 d . . . . .
N8 N -0.0158(6) -0.0148(5) -0.1463(4) 0.0284(18) Uani 1 1 d . . . . .
N9 N -0.2558(6) -0.1165(5) -0.3822(4) 0.0290(18) Uani 1 1 d . . . . .
H9A H -0.234749 -0.144397 -0.351370 0.035 Uiso 1 1 calc R U . . .
C1 C -0.4339(8) -0.3685(6) -0.4498(5) 0.027(2) Uani 1 1 d . . . . .
C2 C -0.5476(8) -0.3678(6) -0.4736(5) 0.027(2) Uani 1 1 d . . . . .
C3 C -0.6171(8) -0.4321(6) -0.4514(5) 0.029(2) Uani 1 1 d . . . . .
C4 C -0.5507(8) -0.4737(6) -0.4167(5) 0.030(2) Uani 1 1 d . . . . .
C5 C -0.5926(8) -0.5391(6) -0.3835(5) 0.029(2) Uani 1 1 d . . . . .
H5A H -0.670519 -0.557239 -0.387400 0.035 Uiso 1 1 calc R U . . .
C6 C -0.5353(8) -0.5805(6) -0.3461(5) 0.028(2) Uani 1 1 d . . . . .
C7 C -0.5803(9) -0.6474(6) -0.3079(6) 0.034(2) Uani 1 1 d . . . . .
C8 C -0.4979(9) -0.6707(6) -0.2792(5) 0.033(2) Uani 1 1 d . . . . .
C9 C -0.4019(9) -0.6260(7) -0.3004(5) 0.035(2) Uani 1 1 d . . . . .
C10 C -0.3015(10) -0.6330(8) -0.2830(6) 0.057(3) Uani 1 1 d . U . . .
H10A H -0.297491 -0.677387 -0.259348 0.068 Uiso 1 1 calc R U . . .
C11 C -0.2025(10) -0.5825(10) -0.2957(8) 0.072(5) Uani 1 1 d . . . . .
C12 C -0.1082(15) -0.6057(13) -0.2854(11) 0.121(7) Uani 1 1 d D U . . .
C13 C -0.0313(13) -0.5381(13) -0.3045(10) 0.108(6) Uani 1 1 d . U . . .
C14 C -0.0845(11) -0.4817(11) -0.3285(7) 0.079(5) Uani 1 1 d . U . . .
C15 C -0.0410(9) -0.4127(9) -0.3592(7) 0.064(4) Uani 1 1 d . . . . .
H15A H 0.035510 -0.396882 -0.357326 0.077 Uiso 1 1 calc R U . . .
C16 C -0.0935(9) -0.3654(8) -0.3912(6) 0.043(3) Uani 1 1 d . . . . .
C17 C -0.0471(8) -0.3016(7) -0.4281(6) 0.040(3) Uani 1 1 d . . . . .
C18 C -0.1290(9) -0.2761(6) -0.4584(5) 0.033(2) Uani 1 1 d . U . . .
C19 C -0.2287(8) -0.3208(6) -0.4392(5) 0.030(2) Uani 1 1 d . . . . .
C20 C -0.3331(8) -0.3130(6) -0.4585(4) 0.026(2) Uani 1 1 d . . . . .
C21 C -0.5866(9) -0.3088(7) -0.5127(6) 0.042(3) Uani 1 1 d . . . . .
H21A H -0.669699 -0.344623 -0.544541 0.050 Uiso 1 1 calc R U . . .
H21B H -0.541059 -0.289176 -0.541854 0.050 Uiso 1 1 calc R U . . .
C22 C -0.5721(10) -0.2259(7) -0.4645(7) 0.053(3) Uani 1 1 d . . . . .
H22A H -0.593306 -0.187706 -0.492385 0.079 Uiso 1 1 calc R U . . .
H22B H -0.490777 -0.191716 -0.431133 0.079 Uiso 1 1 calc R U . . .
H22C H -0.622878 -0.244764 -0.438665 0.079 Uiso 1 1 calc R U . . .
C23 C -0.7392(9) -0.4567(7) -0.4617(6) 0.041(3) Uani 1 1 d . . . . .
H23A H -0.783853 -0.523204 -0.473002 0.049 Uiso 1 1 calc R U . . .
H23B H -0.774904 -0.436979 -0.501766 0.049 Uiso 1 1 calc R U . . .
C24 C -0.7452(10) -0.4113(9) -0.3949(7) 0.061(3) Uani 1 1 d . . . . .
H24A H -0.826734 -0.428286 -0.402593 0.091 Uiso 1 1 calc R U . . .
H24B H -0.701854 -0.345437 -0.384218 0.091 Uiso 1 1 calc R U . . .
H24C H -0.710725 -0.431503 -0.355484 0.091 Uiso 1 1 calc R U . . .
C25 C -0.6917(9) -0.6704(7) -0.2986(6) 0.043(3) Uani 1 1 d . . . . .
H25A H -0.720520 -0.731484 -0.291263 0.051 Uiso 1 1 calc R U . . .
H25B H -0.750295 -0.672602 -0.342180 0.051 Uiso 1 1 calc R U . . .
C26 C -0.6803(11) -0.6042(9) -0.2379(7) 0.065(4) Uani 1 1 d . . . . .
H26A H -0.752042 -0.628225 -0.229092 0.098 Uiso 1 1 calc R U . . .
H26B H -0.667294 -0.546505 -0.249048 0.098 Uiso 1 1 calc R U . . .
H26C H -0.614280 -0.594537 -0.195960 0.098 Uiso 1 1 calc R U . . .
C27 C -0.4982(10) -0.7313(7) -0.2320(6) 0.045(3) Uani 1 1 d . U . . .
H27A H -0.462211 -0.769193 -0.244117 0.054 Uiso 1 1 calc R U . . .
H27B H -0.579864 -0.772282 -0.240481 0.054 Uiso 1 1 calc R U . . .
C28 C -0.4339(12) -0.6809(9) -0.1554(6) 0.061(4) Uani 1 1 d . . . . .
H28A H -0.433731 -0.723999 -0.127475 0.092 Uiso 1 1 calc R U . . .
H28B H -0.472508 -0.646770 -0.142037 0.092 Uiso 1 1 calc R U . . .
H28C H -0.353390 -0.638928 -0.146667 0.092 Uiso 1 1 calc R U . . .
C29 C -0.0923(14) -0.6918(9) -0.2610(9) 0.090(5) Uani 1 1 d D . . . .
H29A H -0.167121 -0.744187 -0.269637 0.108 Uiso 1 1 calc R U . . .
H29B H -0.045249 -0.711069 -0.281240 0.108 Uiso 1 1 calc R U . . .
C30 C -0.0340(15) -0.643(2) -0.1942(11) 0.230(19) Uani 1 1 d . . . . .
H30A H 0.003396 -0.675338 -0.167402 0.346 Uiso 1 1 calc R U . . .
H30B H -0.088009 -0.635206 -0.174992 0.346 Uiso 1 1 calc R U . . .
H30C H 0.025696 -0.584229 -0.190853 0.346 Uiso 1 1 calc R U . . .
C31 C 0.0756(15) -0.5392(13) -0.3100(10) 0.119(7) Uani 1 1 d D U . . .
H31A H 0.087025 -0.525604 -0.352828 0.142 Uiso 1 1 calc R U . . .
H31B H 0.082794 -0.594640 -0.303462 0.142 Uiso 1 1 calc R U . . .
C32 C 0.152(2) -0.4547(15) -0.2415(12) 0.177(11) Uani 1 1 d D U . . .
H32A H 0.196931 -0.471549 -0.203888 0.266 Uiso 1 1 calc R U . . .
H32B H 0.099920 -0.436880 -0.226119 0.266 Uiso 1 1 calc R U . . .
H32C H 0.204843 -0.403894 -0.252364 0.266 Uiso 1 1 calc R U . . .
C33 C 0.0674(9) -0.2788(9) -0.4365(6) 0.050(3) Uani 1 1 d D . . . .
H33A H 0.099040 -0.218300 -0.443000 0.060 Uiso 1 1 d . U . A 1
H33B H 0.124250 -0.280100 -0.393450 0.060 Uiso 1 1 d . U . B 1
C34 C 0.0496(13) -0.3518(11) -0.5025(10) 0.068(6) Uani 0.79(2) 1 d . . P C 2
H34A H 0.124121 -0.335613 -0.507465 0.102 Uiso 0.79(2) 1 calc R U P C 2
H34B H -0.007362 -0.352243 -0.545311 0.102 Uiso 0.79(2) 1 calc R U P C 2
H34C H 0.021063 -0.412062 -0.494853 0.102 Uiso 0.79(2) 1 calc R U P C 2
C34A C 0.142(4) -0.191(3) -0.374(2) 0.061(19) Uiso 0.21(2) 1 d D . P C 3
H34D H 0.222717 -0.163859 -0.369517 0.092 Uiso 0.21(2) 1 calc R U P C 3
H34E H 0.110207 -0.147530 -0.381942 0.092 Uiso 0.21(2) 1 calc R U P C 3
H34F H 0.138486 -0.205937 -0.330100 0.092 Uiso 0.21(2) 1 calc R U P C 3
C35 C -0.1190(10) -0.2150(7) -0.5072(6) 0.050(3) Uani 1 1 d . . . . .
H35A H -0.081516 -0.230784 -0.537203 0.060 Uiso 1 1 calc R U . . .
H35B H -0.198581 -0.228014 -0.538337 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0522(11) -0.1164(7) -0.4715(8) 0.066(4) Uani 1 1 d . . . . .
H36A H -0.021910 -0.084401 -0.502885 0.099 Uiso 1 1 calc R U . . .
H36B H 0.012953 -0.105379 -0.428471 0.099 Uiso 1 1 calc R U . . .
H36C H -0.103418 -0.094438 -0.459693 0.099 Uiso 1 1 calc R U . . .
C37 C -0.3394(8) -0.2383(6) -0.4914(5) 0.031(2) Uani 1 1 d . . . . .
H37A H -0.295045 -0.232769 -0.521867 0.037 Uiso 1 1 calc R U . . .
H37B H -0.421985 -0.260918 -0.522972 0.037 Uiso 1 1 calc R U . . .
C38 C -0.3041(7) -0.1535(6) -0.4540(5) 0.024(2) Uani 1 1 d . . . . .
C39 C -0.3249(8) -0.0841(6) -0.4841(5) 0.028(2) Uani 1 1 d . U . . .
C40 C -0.2895(8) -0.0122(6) -0.4333(5) 0.029(2) Uani 1 1 d . . . . .
C41 C -0.2445(8) -0.0286(6) -0.3646(5) 0.028(2) Uani 1 1 d . . . . .
C42 C -0.2066(9) 0.0258(7) -0.3013(5) 0.032(2) Uani 1 1 d . . . . .
H42A H -0.268824 0.043189 -0.301881 0.039 Uiso 1 1 calc R U . . .
H42B H -0.139332 0.081457 -0.297782 0.039 Uiso 1 1 calc R U . . .
C43 C -0.3798(9) -0.0963(7) -0.5625(5) 0.038(2) Uani 1 1 d . . . . .
H43A H -0.444414 -0.158358 -0.585208 0.045 Uiso 1 1 calc R U . . .
H43B H -0.413015 -0.053296 -0.570021 0.045 Uiso 1 1 calc R U . . .
C44 C -0.2927(9) -0.0807(8) -0.5972(5) 0.045(3) Uani 1 1 d . . . . .
H44A H -0.329349 -0.081917 -0.646079 0.068 Uiso 1 1 calc R U . . .
H44B H -0.267920 -0.128497 -0.595867 0.068 Uiso 1 1 calc R U . . .
H44C H -0.224746 -0.021726 -0.571920 0.068 Uiso 1 1 calc R U . . .
C45 C -0.2994(9) 0.0740(7) -0.4387(5) 0.039(3) Uani 1 1 d . . . . .
H45A H -0.313181 0.097329 -0.397962 0.046 Uiso 1 1 calc R U . . .
H45B H -0.366538 0.061186 -0.481935 0.046 Uiso 1 1 calc R U . . .
C46 C -0.1879(11) 0.1454(8) -0.4402(7) 0.064(4) Uani 1 1 d . . . . .
H46A H -0.197083 0.199696 -0.446196 0.096 Uiso 1 1 calc R U . . .
H46B H -0.172709 0.121361 -0.479452 0.096 Uiso 1 1 calc R U . . .
H46C H -0.122328 0.160983 -0.396013 0.096 Uiso 1 1 calc R U . . .
C51 C -0.2614(8) -0.0390(7) -0.2098(5) 0.031(2) Uani 1 1 d . . . . .
C52 C -0.3804(8) -0.0498(7) -0.2387(6) 0.037(2) Uani 1 1 d . . . . .
C53 C -0.4328(8) -0.0899(7) -0.1967(5) 0.034(2) Uani 1 1 d . . . . .
C54 C -0.3519(8) -0.1072(7) -0.1453(6) 0.036(2) Uani 1 1 d . . . . .
C55 C -0.3793(9) -0.1570(7) -0.0995(5) 0.040(3) Uani 1 1 d . . . . .
H55A H -0.456367 -0.176272 -0.101345 0.048 Uiso 1 1 calc R U . . .
C56 C -0.3092(7) -0.1829(6) -0.0509(5) 0.030(2) Uani 1 1 d . . . . .
C57 C -0.3451(9) -0.2409(7) -0.0079(5) 0.041(3) Uani 1 1 d . . . . .
C58 C -0.2538(9) -0.2476(7) 0.0306(5) 0.037(3) Uani 1 1 d . . . . .
C59 C -0.1556(8) -0.1945(7) 0.0111(5) 0.032(2) Uani 1 1 d . . . . .
C60 C -0.0443(8) -0.1856(7) 0.0392(5) 0.033(2) Uani 1 1 d . . . . .
H60A H -0.028098 -0.214185 0.075084 0.039 Uiso 1 1 calc R U . . .
C61 C 0.0464(8) -0.1383(6) 0.0195(5) 0.029(2) Uani 1 1 d . . . . .
C62 C 0.1588(8) -0.1350(7) 0.0463(5) 0.034(2) Uani 1 1 d . . . . .
C63 C 0.2214(7) -0.0849(6) 0.0118(5) 0.029(2) Uani 1 1 d . . . . .
C64 C 0.1450(8) -0.0592(6) -0.0353(5) 0.029(2) Uani 1 1 d . . . . .
C65 C 0.1718(9) -0.0092(7) -0.0812(6) 0.039(3) Uani 1 1 d . . . . .
H65A H 0.250200 0.013797 -0.077408 0.047 Uiso 1 1 calc R U . . .
C66 C 0.0989(9) 0.0118(6) -0.1325(5) 0.034(2) Uani 1 1 d . . . . .
C67 C 0.1371(9) 0.0653(7) -0.1761(6) 0.040(3) Uani 1 1 d . . . . .
C68 C 0.0462(9) 0.0720(7) -0.2176(5) 0.035(2) Uani 1 1 d . . . . .
C69 C -0.0550(8) 0.0182(6) -0.2011(5) 0.028(2) Uani 1 1 d . . . . .
C70 C -0.1697(8) 0.0038(6) -0.2329(5) 0.031(2) Uani 1 1 d . . . . .
C71 C -0.4372(9) -0.0192(7) -0.2975(6) 0.041(3) Uani 1 1 d . . . . .
H71A H -0.522427 -0.058234 -0.316768 0.050 Uiso 1 1 calc R U . . .
H71B H -0.409494 -0.027556 -0.335439 0.050 Uiso 1 1 calc R U . . .
C72 C -0.4130(10) 0.0802(8) -0.2762(6) 0.052(3) Uani 1 1 d . . . . .
H72A H -0.454648 0.094827 -0.316893 0.078 Uiso 1 1 calc R U . . .
H72B H -0.329111 0.119666 -0.259607 0.078 Uiso 1 1 calc R U . . .
H72C H -0.439857 0.089261 -0.238598 0.078 Uiso 1 1 calc R U . . .
C73 C -0.5564(8) -0.1167(8) -0.2053(5) 0.045(3) Uani 1 1 d . . . . .
H73A H -0.582023 -0.074457 -0.226135 0.054 Uiso 1 1 calc R U . . .
H73B H -0.561258 -0.112297 -0.158689 0.054 Uiso 1 1 calc R U . . .
C74 C -0.6362(11) -0.2122(10) -0.2519(9) 0.092(5) Uani 1 1 d . . . . .
H74A H -0.715893 -0.228918 -0.255164 0.137 Uiso 1 1 calc R U . . .
H74B H -0.609772 -0.253859 -0.231957 0.137 Uiso 1 1 calc R U . . .
H74C H -0.634841 -0.215759 -0.298910 0.137 Uiso 1 1 calc R U . . .
C75 C -0.4691(9) -0.2868(8) -0.0113(6) 0.055(3) Uani 1 1 d . U . . .
H75A H -0.504518 -0.245115 -0.018466 0.066 Uiso 1 1 calc R U . . .
H75B H -0.467277 -0.300301 0.033891 0.066 Uiso 1 1 calc R U . . .
C76 C -0.5436(12) -0.3743(10) -0.0707(8) 0.093(5) Uani 1 1 d . . . . .
H76A H -0.620250 -0.377809 -0.095482 0.140 Uiso 1 1 calc R U . . .
H76B H -0.553199 -0.426087 -0.051315 0.140 Uiso 1 1 calc R U . . .
H76C H -0.505313 -0.375129 -0.103567 0.140 Uiso 1 1 calc R U . . .
C77 C -0.2439(10) -0.3039(8) 0.0818(6) 0.045(3) Uani 1 1 d . . . . .
H77A H -0.304845 -0.313321 0.100931 0.054 Uiso 1 1 calc R U . . .
H77B H -0.167107 -0.270206 0.121475 0.054 Uiso 1 1 calc R U . . .
C78 C -0.2572(12) -0.3959(8) 0.0479(7) 0.066(4) Uani 1 1 d . . . . .
H78A H -0.268088 -0.434803 0.079287 0.099 Uiso 1 1 calc R U . . .
H78B H -0.187005 -0.387675 0.039426 0.099 Uiso 1 1 calc R U . . .
H78C H -0.325112 -0.424347 0.003157 0.099 Uiso 1 1 calc R U . . .
C79 C 0.2001(10) -0.1802(10) 0.1004(6) 0.065(4) Uani 1 1 d . . . . .
H79A H 0.286078 -0.146806 0.124070 0.078 Uiso 1 1 calc R U . . .
H79B H 0.167463 -0.176079 0.136428 0.078 Uiso 1 1 calc R U . . .
C80 C 0.1657(15) -0.2785(12) 0.0698(10) 0.106(6) Uani 1 1 d . . . . .
H80A H 0.190926 -0.304382 0.107648 0.158 Uiso 1 1 calc R U . . .
H80B H 0.202997 -0.282934 0.036896 0.158 Uiso 1 1 calc R U . . .
H80C H 0.080819 -0.311823 0.044870 0.158 Uiso 1 1 calc R U . . .
C81 C 0.3446(8) -0.0634(7) 0.0198(6) 0.043(3) Uani 1 1 d . . . . .
H81A H 0.382740 -0.002231 0.014081 0.052 Uiso 1 1 calc R U . . .
H81B H 0.388817 -0.062493 0.067858 0.052 Uiso 1 1 calc R U . . .
C82 C 0.3493(10) -0.1307(8) -0.0326(7) 0.064(4) Uani 1 1 d . . . . .
H82A H 0.430265 -0.111355 -0.027528 0.096 Uiso 1 1 calc R U . . .
H82B H 0.302247 -0.134172 -0.080207 0.096 Uiso 1 1 calc R U . . .
H82C H 0.318459 -0.190311 -0.024197 0.096 Uiso 1 1 calc R U . . .
C83 C 0.2593(10) 0.1081(9) -0.1716(7) 0.059(4) Uani 1 1 d . U . . .
H83A H 0.312979 0.132833 -0.121538 0.071 Uiso 1 1 calc R U . . .
H83B H 0.270632 0.159387 -0.192630 0.071 Uiso 1 1 calc R U . . .
C84 C 0.2914(11) 0.0431(9) -0.2086(8) 0.069(4) Uani 1 1 d . . . . .
H84A H 0.375674 0.071923 -0.196576 0.104 Uiso 1 1 calc R U . . .
H84B H 0.250170 0.028081 -0.259543 0.104 Uiso 1 1 calc R U . . .
H84C H 0.268967 -0.012324 -0.193483 0.104 Uiso 1 1 calc R U . . .
C85 C 0.0499(10) 0.1320(7) -0.2675(5) 0.045(3) Uani 1 1 d . . . . .
H85A H -0.017952 0.144836 -0.277076 0.054 Uiso 1 1 calc R U . . .
H85B H 0.121364 0.190463 -0.244217 0.054 Uiso 1 1 calc R U . . .
C86 C 0.0484(10) 0.0900(8) -0.3361(6) 0.054(3) Uani 1 1 d . . . . .
H86A H 0.050317 0.131201 -0.365916 0.082 Uiso 1 1 calc R U . . .
H86B H -0.022742 0.032605 -0.359872 0.082 Uiso 1 1 calc R U . . .
H86C H 0.116694 0.078928 -0.327190 0.082 Uiso 1 1 calc R U . . .
C1S C -0.2477(14) -0.3693(12) -0.2001(7) 0.124(6) Uani 1 1 d D U . . .
H1SA H -0.225413 -0.419262 -0.194728 0.149 Uiso 1 1 calc R U . . .
C2S C -0.1240(12) -0.2893(11) -0.1559(11) 0.139(6) Uani 1 1 d D U . . .
H2SA H -0.122337 -0.287497 -0.107456 0.167 Uiso 1 1 calc R U . . .
C3S C -0.3309(18) -0.3941(11) -0.1638(10) 0.153(10) Uani 1 1 d D U . . .
H3SA H -0.353413 -0.345800 -0.156394 0.230 Uiso 1 1 calc R U . . .
H3SB H -0.293154 -0.402068 -0.118370 0.230 Uiso 1 1 calc R U . . .
H3SC H -0.400474 -0.450724 -0.192942 0.230 Uiso 1 1 calc R U . . .
C4S C -0.0019(12) -0.2915(8) -0.1461(7) 0.079(4) Uani 1 1 d D U . . .
H4SA H 0.012539 -0.326874 -0.113339 0.118 Uiso 1 1 calc R U . . .
H4SB H 0.061543 -0.229531 -0.127301 0.118 Uiso 1 1 calc R U . . .
H4SC H -0.005861 -0.319285 -0.191576 0.118 Uiso 1 1 calc R U . . .
O1 O -0.1630(10) -0.2189(6) -0.1707(5) 0.089(3) Uani 1 1 d D U . . .
O2 O -0.2617(9) -0.3768(7) -0.2647(5) 0.098(4) Uani 1 1 d 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
N1 Zn1 N3 169.1(4) . . ?
N1 Zn1 N2 91.5(3) . . ?
N3 Zn1 N2 87.6(3) . . ?
N1 Zn1 N4 88.8(3) . . ?
N3 Zn1 N4 90.5(3) . . ?
N2 Zn1 N4 171.6(3) . . ?
N1 Zn1 O2 94.2(4) . . ?
N3 Zn1 O2 96.6(5) . . ?
N2 Zn1 O2 90.5(3) . . ?
N4 Zn1 O2 97.9(3) . . ?
N5 Zn2 N6 91.7(3) . . ?
N5 Zn2 N7 173.4(3) . . ?
N6 Zn2 N7 88.6(3) . . ?
N5 Zn2 N8 87.9(3) . . ?
N6 Zn2 N8 175.5(3) . . ?
N7 Zn2 N8 91.2(3) . . ?
N5 Zn2 O1 92.6(4) . . ?
N6 Zn2 O1 91.1(3) . . ?
N7 Zn2 O1 93.9(4) . . ?
N8 Zn2 O1 93.3(3) . . ?
C4 N1 C1 106.4(7) . . ?
C4 N1 Zn1 124.8(6) . . ?
C1 N1 Zn1 128.6(6) . . ?
C9 N2 C6 107.6(7) . . ?
C9 N2 Zn1 127.9(7) . . ?
C6 N2 Zn1 122.9(6) . . ?
C14 N3 C11 105.6(9) . . ?
C14 N3 Zn1 126.6(8) . . ?
C11 N3 Zn1 127.6(6) . . ?
C16 N4 C19 108.5(8) . . ?
C16 N4 Zn1 124.5(7) . . ?
C19 N4 Zn1 126.9(6) . . ?
C51 N5 C54 105.3(7) . . ?
C51 N5 Zn2 130.1(6) . . ?
C54 N5 Zn2 124.4(6) . . ?
C56 N6 C59 106.6(7) . . ?
C56 N6 Zn2 126.7(6) . . ?
C59 N6 Zn2 126.3(6) . . ?
C61 N7 C64 106.1(8) . . ?
C61 N7 Zn2 127.5(6) . . ?
C64 N7 Zn2 125.5(6) . . ?
C66 N8 C69 105.9(7) . . ?
C66 N8 Zn2 125.5(6) . . ?
C69 N8 Zn2 128.6(6) . . ?
C38 N9 C41 111.2(7) . . ?
N1 C1 C20 123.8(8) . . ?
N1 C1 C2 108.2(7) . . ?
C20 C1 C2 128.1(8) . . ?
C3 C2 C1 106.7(8) . . ?
C3 C2 C21 123.3(8) . . ?
C1 C2 C21 130.0(8) . . ?
C2 C3 C4 107.2(8) . . ?
C2 C3 C23 127.4(9) . . ?
C4 C3 C23 125.4(9) . . ?
N1 C4 C5 125.5(9) . . ?
N1 C4 C3 111.5(8) . . ?
C5 C4 C3 122.7(9) . . ?
C6 C5 C4 127.9(9) . . ?
C5 C6 N2 125.6(8) . . ?
C5 C6 C7 126.9(8) . . ?
N2 C6 C7 107.5(8) . . ?
C8 C7 C25 128.8(9) . . ?
C8 C7 C6 107.3(8) . . ?
C25 C7 C6 123.4(9) . . ?
C7 C8 C9 108.3(8) . . ?
C7 C8 C27 127.7(9) . . ?
C9 C8 C27 124.1(9) . . ?
C10 C9 N2 123.8(9) . . ?
C10 C9 C8 126.9(9) . . ?
N2 C9 C8 109.2(8) . . ?
C9 C10 C11 127.8(10) . . ?
N3 C11 C10 123.9(10) . . ?
N3 C11 C12 112.7(9) . . ?
C10 C11 C12 122.7(11) . . ?
C13 C12 C11 102.5(12) . . ?
C13 C12 C29 126.9(14) . . ?
C11 C12 C29 130.6(13) . . ?
C12 C13 C14 108.4(12) . . ?
C12 C13 C31 122.5(15) . . ?
C14 C13 C31 128.2(13) . . ?
N3 C14 C15 123.5(11) . . ?
N3 C14 C13 109.7(11) . . ?
C15 C14 C13 125.8(12) . . ?
C16 C15 C14 128.8(10) . . ?
C15 C16 N4 125.6(9) . . ?
C15 C16 C17 125.1(9) . . ?
N4 C16 C17 108.9(9) . . ?
C18 C17 C16 107.5(8) . . ?
C18 C17 C33 128.0(9) . . ?
C16 C17 C33 124.2(9) . . ?
C17 C18 C19 108.2(8) . . ?
C17 C18 C35 124.4(9) . . ?
C19 C18 C35 127.3(9) . . ?
N4 C19 C20 125.4(8) . . ?
N4 C19 C18 106.8(8) . . ?
C20 C19 C18 127.8(8) . . ?
C1 C20 C19 125.7(8) . . ?
C1 C20 C37 115.7(8) . . ?
C19 C20 C37 118.5(8) . . ?
C2 C21 C22 112.9(9) . . ?
C3 C23 C24 110.5(9) . . ?
C7 C25 C26 113.2(9) . . ?
C8 C27 C28 113.4(9) . . ?
C30 C29 C12 91.8(18) . . ?
C13 C31 C32 88.4(16) . . ?
C17 C33 C34A 96(2) . . ?
C17 C33 C34 110.6(10) . . ?
C36 C35 C18 115.3(10) . . ?
C38 C37 C20 123.7(8) . . ?
C37 C38 N9 129.4(8) . . ?
C37 C38 C39 124.6(9) . . ?
N9 C38 C39 105.6(8) . . ?
C40 C39 C38 109.5(8) . . ?
C40 C39 C43 126.6(9) . . ?
C38 C39 C43 123.9(9) . . ?
C39 C40 C41 109.8(8) . . ?
C39 C40 C45 128.5(9) . . ?
C41 C40 C45 121.6(8) . . ?
C42 C41 N9 128.1(9) . . ?
C42 C41 C40 127.9(9) . . ?
N9 C41 C40 104.0(8) . . ?
C41 C42 C70 126.1(9) . . ?
C44 C43 C39 112.5(8) . . ?
C40 C45 C46 110.4(9) . . ?
N5 C51 C70 122.3(8) . . ?
N5 C51 C52 110.3(8) . . ?
C70 C51 C52 127.3(9) . . ?
C53 C52 C51 105.6(9) . . ?
C53 C52 C71 124.1(9) . . ?
C51 C52 C71 130.2(9) . . ?
C52 C53 C54 108.5(8) . . ?
C52 C53 C73 126.3(9) . . ?
C54 C53 C73 125.1(9) . . ?
C55 C54 N5 125.0(9) . . ?
C55 C54 C53 124.4(9) . . ?
N5 C54 C53 110.2(8) . . ?
C54 C55 C56 128.8(9) . . ?
N6 C56 C55 122.9(8) . . ?
N6 C56 C57 110.6(9) . . ?
C55 C56 C57 126.5(9) . . ?
C58 C57 C56 107.3(9) . . ?
C58 C57 C75 128.3(9) . . ?
C56 C57 C75 124.4(10) . . ?
C57 C58 C59 107.3(8) . . ?
C57 C58 C77 129.4(9) . . ?
C59 C58 C77 123.1(9) . . ?
N6 C59 C60 126.3(8) . . ?
N6 C59 C58 108.2(8) . . ?
C60 C59 C58 125.5(9) . . ?
C59 C60 C61 125.5(9) . . ?
N7 C61 C60 124.8(9) . . ?
N7 C61 C62 110.8(8) . . ?
C60 C61 C62 124.3(9) . . ?
C63 C62 C61 106.5(8) . . ?
C63 C62 C79 126.8(9) . . ?
C61 C62 C79 126.7(9) . . ?
C62 C63 C64 106.2(8) . . ?
C62 C63 C81 127.5(9) . . ?
C64 C63 C81 126.3(8) . . ?
N7 C64 C65 124.0(9) . . ?
N7 C64 C63 110.4(8) . . ?
C65 C64 C63 125.7(8) . . ?
C64 C65 C66 128.7(9) . . ?
N8 C66 C65 124.7(8) . . ?
N8 C66 C67 111.7(9) . . ?
C65 C66 C67 123.6(9) . . ?
C68 C67 C66 107.2(9) . . ?
C68 C67 C83 128.1(10) . . ?
C66 C67 C83 124.7(10) . . ?
C67 C68 C69 107.2(8) . . ?
C67 C68 C85 125.3(9) . . ?
C69 C68 C85 127.3(9) . . ?
N8 C69 C70 124.5(8) . . ?
N8 C69 C68 107.9(8) . . ?
C70 C69 C68 127.5(9) . . ?
C69 C70 C51 125.7(8) . . ?
C69 C70 C42 119.0(8) . . ?
C51 C70 C42 115.0(8) . . ?
C52 C71 C72 114.0(9) . . ?
C53 C73 C74 111.1(10) . . ?
C57 C75 C76 111.4(10) . . ?
C58 C77 C78 112.6(9) . . ?
C80 C79 C62 113.7(12) . . ?
C82 C81 C63 112.6(9) . . ?
C67 C83 C84 113.6(11) . . ?
C86 C85 C68 113.2(9) . . ?
O2 C1S C3S 133.3(16) . . ?
O2 C1S C2S 106.2(13) . . ?
C3S C1S C2S 116.2(14) . . ?
O1 C2S C1S 93.3(12) . . ?
O1 C2S C4S 131.1(14) . . ?
C1S C2S C4S 125.5(15) . . ?
C2S O1 Zn2 125.9(10) . . ?
C1S O2 Zn1 145.8(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
Zn1 N1 2.046(7) . ?
Zn1 N3 2.050(8) . ?
Zn1 N2 2.059(7) . ?
Zn1 N4 2.060(7) . ?
Zn1 O2 2.125(9) . ?
Zn2 N5 2.016(8) . ?
Zn2 N6 2.040(7) . ?
Zn2 N7 2.044(8) . ?
Zn2 N8 2.045(7) . ?
Zn2 O1 2.190(9) . ?
N1 C4 1.354(11) . ?
N1 C1 1.397(11) . ?
N2 C9 1.369(11) . ?
N2 C6 1.383(11) . ?
N3 C14 1.349(14) . ?
N3 C11 1.373(14) . ?
N4 C16 1.370(12) . ?
N4 C19 1.390(11) . ?
N5 C51 1.391(11) . ?
N5 C54 1.395(11) . ?
N6 C56 1.356(11) . ?
N6 C59 1.364(12) . ?
N7 C61 1.357(11) . ?
N7 C64 1.374(11) . ?
N8 C66 1.358(12) . ?
N8 C69 1.378(11) . ?
N9 C38 1.380(11) . ?
N9 C41 1.406(11) . ?
C1 C20 1.400(12) . ?
C1 C2 1.469(12) . ?
C2 C3 1.360(12) . ?
C2 C21 1.502(12) . ?
C3 C4 1.422(13) . ?
C3 C23 1.475(13) . ?
C4 C5 1.392(12) . ?
C5 C6 1.367(13) . ?
C6 C7 1.494(12) . ?
C7 C8 1.318(13) . ?
C7 C25 1.485(12) . ?
C8 C9 1.456(12) . ?
C8 C27 1.496(13) . ?
C9 C10 1.350(14) . ?
C10 C11 1.403(14) . ?
C11 C12 1.437(19) . ?
C12 C13 1.403(19) . ?
C12 C29 1.651(15) . ?
C13 C14 1.441(19) . ?
C13 C31 1.49(2) . ?
C14 C15 1.402(16) . ?
C15 C16 1.362(15) . ?
C16 C17 1.446(13) . ?
C17 C18 1.348(14) . ?
C17 C33 1.518(13) . ?
C18 C19 1.469(12) . ?
C18 C35 1.523(13) . ?
C19 C20 1.409(13) . ?
C20 C37 1.513(12) . ?
C21 C22 1.513(15) . ?
C23 C24 1.543(15) . ?
C25 C26 1.502(15) . ?
C27 C28 1.502(16) . ?
C29 C30 1.33(2) . ?
C31 C32 1.599(17) . ?
C33 C34A 1.56(2) . ?
C33 C34 1.61(2) . ?
C35 C36 1.485(15) . ?
C37 C38 1.347(13) . ?
C38 C39 1.461(12) . ?
C39 C40 1.312(13) . ?
C39 C43 1.523(13) . ?
C40 C41 1.477(12) . ?
C40 C45 1.512(13) . ?
C41 C42 1.325(13) . ?
C42 C70 1.499(12) . ?
C43 C44 1.519(13) . ?
C45 C46 1.527(14) . ?
C51 C70 1.430(12) . ?
C51 C52 1.463(13) . ?
C52 C53 1.369(13) . ?
C52 C71 1.494(14) . ?
C53 C54 1.426(13) . ?
C53 C73 1.496(13) . ?
C54 C55 1.383(13) . ?
C55 C56 1.395(14) . ?
C56 C57 1.446(12) . ?
C57 C58 1.306(14) . ?
C57 C75 1.522(14) . ?
C58 C59 1.489(12) . ?
C58 C77 1.514(13) . ?
C59 C60 1.377(13) . ?
C60 C61 1.390(12) . ?
C61 C62 1.426(13) . ?
C62 C63 1.380(13) . ?
C62 C79 1.519(14) . ?
C63 C64 1.428(13) . ?
C63 C81 1.510(12) . ?
C64 C65 1.385(13) . ?
C65 C66 1.397(14) . ?
C66 C67 1.421(13) . ?
C67 C68 1.323(14) . ?
C67 C83 1.490(14) . ?
C68 C69 1.484(12) . ?
C68 C85 1.529(14) . ?
C69 C70 1.394(13) . ?
C71 C72 1.539(15) . ?
C73 C74 1.511(17) . ?
C75 C76 1.524(18) . ?
C77 C78 1.529(16) . ?
C79 C80 1.51(2) . ?
C81 C82 1.504(15) . ?
C83 C84 1.528(16) . ?
C85 C86 1.504(14) . ?
C1S O2 1.284(13) . ?
C1S C3S 1.499(9) . ?
C1S C2S 1.561(9) . ?
C2S O1 1.495(14) . ?
C2S C4S 1.616(9) . ?
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
C4 N1 C1 C20 179.4(8) . . . . ?
Zn1 N1 C1 C20 4.1(13) . . . . ?
C4 N1 C1 C2 0.0(10) . . . . ?
Zn1 N1 C1 C2 -175.4(6) . . . . ?
N1 C1 C2 C3 1.0(10) . . . . ?
C20 C1 C2 C3 -178.4(9) . . . . ?
N1 C1 C2 C21 179.2(9) . . . . ?
C20 C1 C2 C21 -0.2(17) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C21 C2 C3 C4 -179.9(9) . . . . ?
C1 C2 C3 C23 179.3(9) . . . . ?
C21 C2 C3 C23 1.0(16) . . . . ?
C1 N1 C4 C5 -175.1(9) . . . . ?
Zn1 N1 C4 C5 0.5(13) . . . . ?
C1 N1 C4 C3 -1.0(10) . . . . ?
Zn1 N1 C4 C3 174.6(6) . . . . ?
C2 C3 C4 N1 1.6(11) . . . . ?
C23 C3 C4 N1 -179.2(9) . . . . ?
C2 C3 C4 C5 176.0(9) . . . . ?
C23 C3 C4 C5 -4.9(15) . . . . ?
N1 C4 C5 C6 -3.3(16) . . . . ?
C3 C4 C5 C6 -176.8(9) . . . . ?
C4 C5 C6 N2 -6.0(17) . . . . ?
C4 C5 C6 C7 176.8(9) . . . . ?
C9 N2 C6 C5 -177.3(10) . . . . ?
Zn1 N2 C6 C5 16.0(13) . . . . ?
C9 N2 C6 C7 0.4(11) . . . . ?
Zn1 N2 C6 C7 -166.3(6) . . . . ?
C5 C6 C7 C8 179.7(10) . . . . ?
N2 C6 C7 C8 2.0(11) . . . . ?
C5 C6 C7 C25 -7.5(16) . . . . ?
N2 C6 C7 C25 174.8(9) . . . . ?
C25 C7 C8 C9 -175.8(10) . . . . ?
C6 C7 C8 C9 -3.5(12) . . . . ?
C25 C7 C8 C27 3.5(19) . . . . ?
C6 C7 C8 C27 175.8(10) . . . . ?
C6 N2 C9 C10 -179.6(11) . . . . ?
Zn1 N2 C9 C10 -13.7(15) . . . . ?
C6 N2 C9 C8 -2.5(11) . . . . ?
Zn1 N2 C9 C8 163.4(7) . . . . ?
C7 C8 C9 C10 -179.1(12) . . . . ?
C27 C8 C9 C10 1.6(18) . . . . ?
C7 C8 C9 N2 3.9(12) . . . . ?
C27 C8 C9 N2 -175.4(10) . . . . ?
N2 C9 C10 C11 5(2) . . . . ?
C8 C9 C10 C11 -171.6(13) . . . . ?
C14 N3 C11 C10 177.8(15) . . . . ?
Zn1 N3 C11 C10 4(2) . . . . ?
C14 N3 C11 C12 -11.7(19) . . . . ?
Zn1 N3 C11 C12 174.3(12) . . . . ?
C9 C10 C11 N3 0(2) . . . . ?
C9 C10 C11 C12 -169.3(16) . . . . ?
N3 C11 C12 C13 9(2) . . . . ?
C10 C11 C12 C13 179.8(16) . . . . ?
N3 C11 C12 C29 -168.2(18) . . . . ?
C10 C11 C12 C29 2(3) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C29 C12 C13 C14 174.5(18) . . . . ?
C11 C12 C13 C31 -173.1(18) . . . . ?
C29 C12 C13 C31 4(3) . . . . ?
C11 N3 C14 C15 178.4(15) . . . . ?
Zn1 N3 C14 C15 -8(2) . . . . ?
C11 N3 C14 C13 9.3(18) . . . . ?
Zn1 N3 C14 C13 -176.6(11) . . . . ?
C12 C13 C14 N3 -4(2) . . . . ?
C31 C13 C14 N3 165.5(18) . . . . ?
C12 C13 C14 C15 -172.7(17) . . . . ?
C31 C13 C14 C15 -3(3) . . . . ?
N3 C14 C15 C16 3(3) . . . . ?
C13 C14 C15 C16 170.3(17) . . . . ?
C14 C15 C16 N4 0(2) . . . . ?
C14 C15 C16 C17 -173.2(14) . . . . ?
C19 N4 C16 C15 -176.0(12) . . . . ?
Zn1 N4 C16 C15 2.3(17) . . . . ?
C19 N4 C16 C17 -2.0(12) . . . . ?
Zn1 N4 C16 C17 176.2(7) . . . . ?
C15 C16 C17 C18 173.8(12) . . . . ?
N4 C16 C17 C18 -0.1(13) . . . . ?
C15 C16 C17 C33 0(2) . . . . ?
N4 C16 C17 C33 -173.6(10) . . . . ?
C16 C17 C18 C19 2.1(12) . . . . ?
C33 C17 C18 C19 175.3(11) . . . . ?
C16 C17 C18 C35 -174.9(10) . . . . ?
C33 C17 C18 C35 -1.8(18) . . . . ?
C16 N4 C19 C20 -179.3(10) . . . . ?
Zn1 N4 C19 C20 2.5(14) . . . . ?
C16 N4 C19 C18 3.3(11) . . . . ?
Zn1 N4 C19 C18 -174.9(6) . . . . ?
C17 C18 C19 N4 -3.4(11) . . . . ?
C35 C18 C19 N4 173.6(9) . . . . ?
C17 C18 C19 C20 179.3(10) . . . . ?
C35 C18 C19 C20 -3.8(17) . . . . ?
N1 C1 C20 C19 5.6(15) . . . . ?
C2 C1 C20 C19 -175.1(9) . . . . ?
N1 C1 C20 C37 -174.0(8) . . . . ?
C2 C1 C20 C37 5.3(14) . . . . ?
N4 C19 C20 C1 -9.1(16) . . . . ?
C18 C19 C20 C1 167.8(9) . . . . ?
N4 C19 C20 C37 170.6(9) . . . . ?
C18 C19 C20 C37 -12.6(15) . . . . ?
C3 C2 C21 C22 84.9(12) . . . . ?
C1 C2 C21 C22 -93.0(13) . . . . ?
C2 C3 C23 C24 -99.6(12) . . . . ?
C4 C3 C23 C24 81.5(12) . . . . ?
C8 C7 C25 C26 88.3(14) . . . . ?
C6 C7 C25 C26 -82.8(13) . . . . ?
C7 C8 C27 C28 -97.4(14) . . . . ?
C9 C8 C27 C28 81.7(13) . . . . ?
C13 C12 C29 C30 89(2) . . . . ?
C11 C12 C29 C30 -95(2) . . . . ?
C12 C13 C31 C32 -110(2) . . . . ?
C14 C13 C31 C32 82(2) . . . . ?
C18 C17 C33 C34A 91(3) . . . . ?
C16 C17 C33 C34A -97(3) . . . . ?
C18 C17 C33 C34 -87.9(15) . . . . ?
C16 C17 C33 C34 84.2(14) . . . . ?
C17 C18 C35 C36 -83.5(13) . . . . ?
C19 C18 C35 C36 100.0(13) . . . . ?
C1 C20 C37 C38 93.4(11) . . . . ?
C19 C20 C37 C38 -86.3(11) . . . . ?
C20 C37 C38 N9 1.0(15) . . . . ?
C20 C37 C38 C39 -170.6(8) . . . . ?
C41 N9 C38 C37 -172.7(9) . . . . ?
C41 N9 C38 C39 0.0(9) . . . . ?
C37 C38 C39 C40 174.0(8) . . . . ?
N9 C38 C39 C40 0.8(10) . . . . ?
C37 C38 C39 C43 -5.7(13) . . . . ?
N9 C38 C39 C43 -178.9(8) . . . . ?
C38 C39 C40 C41 -1.3(10) . . . . ?
C43 C39 C40 C41 178.4(8) . . . . ?
C38 C39 C40 C45 -176.2(9) . . . . ?
C43 C39 C40 C45 3.6(16) . . . . ?
C38 N9 C41 C42 176.8(9) . . . . ?
C38 N9 C41 C40 -0.7(9) . . . . ?
C39 C40 C41 C42 -176.3(9) . . . . ?
C45 C40 C41 C42 -1.0(15) . . . . ?
C39 C40 C41 N9 1.3(10) . . . . ?
C45 C40 C41 N9 176.6(8) . . . . ?
N9 C41 C42 C70 -1.7(16) . . . . ?
C40 C41 C42 C70 175.2(9) . . . . ?
C40 C39 C43 C44 99.4(12) . . . . ?
C38 C39 C43 C44 -80.9(11) . . . . ?
C39 C40 C45 C46 -94.6(12) . . . . ?
C41 C40 C45 C46 91.1(11) . . . . ?
C54 N5 C51 C70 177.7(9) . . . . ?
Zn2 N5 C51 C70 -6.4(14) . . . . ?
C54 N5 C51 C52 -1.1(11) . . . . ?
Zn2 N5 C51 C52 174.8(7) . . . . ?
N5 C51 C52 C53 2.2(12) . . . . ?
C70 C51 C52 C53 -176.5(10) . . . . ?
N5 C51 C52 C71 177.7(10) . . . . ?
C70 C51 C52 C71 -1.0(18) . . . . ?
C51 C52 C53 C54 -2.4(11) . . . . ?
C71 C52 C53 C54 -178.2(10) . . . . ?
C51 C52 C53 C73 -178.9(10) . . . . ?
C71 C52 C53 C73 5.3(17) . . . . ?
C51 N5 C54 C55 173.1(10) . . . . ?
Zn2 N5 C54 C55 -3.2(15) . . . . ?
C51 N5 C54 C53 -0.4(11) . . . . ?
Zn2 N5 C54 C53 -176.6(7) . . . . ?
C52 C53 C54 C55 -171.7(10) . . . . ?
C73 C53 C54 C55 4.9(17) . . . . ?
C52 C53 C54 N5 1.8(12) . . . . ?
C73 C53 C54 N5 178.3(9) . . . . ?
N5 C54 C55 C56 2.7(18) . . . . ?
C53 C54 C55 C56 175.2(11) . . . . ?
C59 N6 C56 C55 179.7(10) . . . . ?
Zn2 N6 C56 C55 -7.3(14) . . . . ?
C59 N6 C56 C57 -2.1(11) . . . . ?
Zn2 N6 C56 C57 170.9(7) . . . . ?
C54 C55 C56 N6 3.0(18) . . . . ?
C54 C55 C56 C57 -175.0(11) . . . . ?
N6 C56 C57 C58 2.3(13) . . . . ?
C55 C56 C57 C58 -179.5(10) . . . . ?
N6 C56 C57 C75 -175.6(10) . . . . ?
C55 C56 C57 C75 2.6(18) . . . . ?
C56 C57 C58 C59 -1.5(12) . . . . ?
C75 C57 C58 C59 176.3(11) . . . . ?
C56 C57 C58 C77 -176.3(11) . . . . ?
C75 C57 C58 C77 1(2) . . . . ?
C56 N6 C59 C60 -179.5(10) . . . . ?
Zn2 N6 C59 C60 7.4(15) . . . . ?
C56 N6 C59 C58 1.1(11) . . . . ?
Zn2 N6 C59 C58 -171.9(6) . . . . ?
C57 C58 C59 N6 0.3(12) . . . . ?
C77 C58 C59 N6 175.5(10) . . . . ?
C57 C58 C59 C60 -179.0(10) . . . . ?
C77 C58 C59 C60 -3.8(16) . . . . ?
N6 C59 C60 C61 -1.3(17) . . . . ?
C58 C59 C60 C61 177.9(10) . . . . ?
C64 N7 C61 C60 -177.3(9) . . . . ?
Zn2 N7 C61 C60 -7.7(14) . . . . ?
C64 N7 C61 C62 0.2(11) . . . . ?
Zn2 N7 C61 C62 169.8(6) . . . . ?
C59 C60 C61 N7 1.4(16) . . . . ?
C59 C60 C61 C62 -175.8(10) . . . . ?
N7 C61 C62 C63 -0.1(11) . . . . ?
C60 C61 C62 C63 177.5(9) . . . . ?
N7 C61 C62 C79 -178.2(10) . . . . ?
C60 C61 C62 C79 -0.7(17) . . . . ?
C61 C62 C63 C64 -0.1(11) . . . . ?
C79 C62 C63 C64 178.1(11) . . . . ?
C61 C62 C63 C81 -178.4(10) . . . . ?
C79 C62 C63 C81 -0.2(18) . . . . ?
C61 N7 C64 C65 178.9(9) . . . . ?
Zn2 N7 C64 C65 9.0(13) . . . . ?
C61 N7 C64 C63 -0.3(11) . . . . ?
Zn2 N7 C64 C63 -170.1(6) . . . . ?
C62 C63 C64 N7 0.2(11) . . . . ?
C81 C63 C64 N7 178.5(9) . . . . ?
C62 C63 C64 C65 -178.9(10) . . . . ?
C81 C63 C64 C65 -0.6(16) . . . . ?
N7 C64 C65 C66 -4.9(17) . . . . ?
C63 C64 C65 C66 174.2(10) . . . . ?
C69 N8 C66 C65 -178.5(10) . . . . ?
Zn2 N8 C66 C65 0.2(14) . . . . ?
C69 N8 C66 C67 2.2(11) . . . . ?
Zn2 N8 C66 C67 -179.0(6) . . . . ?
C64 C65 C66 N8 -0.2(18) . . . . ?
C64 C65 C66 C67 179.0(10) . . . . ?
N8 C66 C67 C68 -0.2(12) . . . . ?
C65 C66 C67 C68 -179.4(10) . . . . ?
N8 C66 C67 C83 177.1(10) . . . . ?
C65 C66 C67 C83 -2.1(17) . . . . ?
C66 C67 C68 C69 -1.8(11) . . . . ?
C83 C67 C68 C69 -179.0(11) . . . . ?
C66 C67 C68 C85 172.8(9) . . . . ?
C83 C67 C68 C85 -4.3(19) . . . . ?
C66 N8 C69 C70 178.2(9) . . . . ?
Zn2 N8 C69 C70 -0.5(14) . . . . ?
C66 N8 C69 C68 -3.3(10) . . . . ?
Zn2 N8 C69 C68 178.0(6) . . . . ?
C67 C68 C69 N8 3.3(11) . . . . ?
C85 C68 C69 N8 -171.3(9) . . . . ?
C67 C68 C69 C70 -178.2(10) . . . . ?
C85 C68 C69 C70 7.2(16) . . . . ?
N8 C69 C70 C51 6.6(16) . . . . ?
C68 C69 C70 C51 -171.7(10) . . . . ?
N8 C69 C70 C42 -167.0(9) . . . . ?
C68 C69 C70 C42 14.8(15) . . . . ?
N5 C51 C70 C69 -3.2(16) . . . . ?
C52 C51 C70 C69 175.4(10) . . . . ?
N5 C51 C70 C42 170.6(9) . . . . ?
C52 C51 C70 C42 -10.8(15) . . . . ?
C41 C42 C70 C69 86.1(13) . . . . ?
C41 C42 C70 C51 -88.1(12) . . . . ?
C53 C52 C71 C72 92.2(13) . . . . ?
C51 C52 C71 C72 -82.6(14) . . . . ?
C52 C53 C73 C74 89.6(14) . . . . ?
C54 C53 C73 C74 -86.4(14) . . . . ?
C58 C57 C75 C76 -94.6(15) . . . . ?
C56 C57 C75 C76 82.8(14) . . . . ?
C57 C58 C77 C78 93.6(14) . . . . ?
C59 C58 C77 C78 -80.5(13) . . . . ?
C63 C62 C79 C80 -94.7(14) . . . . ?
C61 C62 C79 C80 83.1(15) . . . . ?
C62 C63 C81 C82 92.9(13) . . . . ?
C64 C63 C81 C82 -85.0(13) . . . . ?
C68 C67 C83 C84 -102.5(14) . . . . ?
C66 C67 C83 C84 80.8(14) . . . . ?
C67 C68 C85 C86 81.8(13) . . . . ?
C69 C68 C85 C86 -104.6(12) . . . . ?
O2 C1S C2S O1 77.1(18) . . . . ?
C3S C1S C2S O1 -83(2) . . . . ?
O2 C1S C2S C4S -71(2) . . . . ?
C3S C1S C2S C4S 129(2) . . . . ?
C1S C2S O1 Zn2 140.3(9) . . . . ?
C4S C2S O1 Zn2 -74(2) . . . . ?
C3S C1S O2 Zn1 -75(3) . . . . ?
C2S C1S O2 Zn1 130.6(14) . . . . ?
