#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/34/1513467.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_1513467
loop_
_publ_author_name
'Fujimoto, Keisuke'
'Yorimitsu, Hideki'
'Osuka, Atsuhiro'
_publ_section_title
;
 Facile Preparation of β-Haloporphyrins as Useful Precursors of
 β-Substituted Porphyrins.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              972
_journal_page_last               975
_journal_paper_doi               10.1021/ol4037049
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C64 H70 N6 Zn'
_chemical_formula_sum            'C69 H79 Cl3 N7 O Zn'
_chemical_formula_weight         1194.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.7558(8)
_cell_angle_beta                 102.8420(8)
_cell_angle_gamma                97.3951(11)
_cell_formula_units_Z            2
_cell_length_a                   9.4123(2)
_cell_length_b                   18.6641(3)
_cell_length_c                   20.8623(4)
_cell_measurement_reflns_used    26718
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      4.21
_cell_volume                     3227.30(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33685
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.4299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Higashi, T. (1995). Program for 
 Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         10471
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                7241
_reflns_number_total             10471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol4037049_si_004.cif
_cod_data_source_block           fk0425
_cod_database_code               1513467
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5107(3) 0.37754(16) 0.38134(16) 0.0276(7) Uani 1 1 d . . .
N2 N 0.2534(3) 0.25144(17) 0.28452(16) 0.0269(7) Uani 1 1 d . . .
N3 N 0.1849(3) 0.23074(17) 0.40581(16) 0.0273(7) Uani 1 1 d . . .
N4 N 0.4399(3) 0.35780(17) 0.50301(16) 0.0281(7) Uani 1 1 d . . .
N5 N 0.9622(4) 0.5817(2) 0.47337(19) 0.0416(9) Uani 1 1 d . . .
N6 N 0.8264(4) 0.5426(2) 0.71356(17) 0.0396(8) Uani 1 1 d . . .
N7 N -0.2366(4) 0.2696(2) 0.3570(2) 0.0464(9) Uani 1 1 d . . .
C1 C 0.6286(4) 0.4341(2) 0.4354(2) 0.0280(9) Uani 1 1 d . . .
C2 C 0.7184(4) 0.4733(2) 0.40471(19) 0.0263(8) Uani 1 1 d . . .
C3 C 0.6527(4) 0.4398(2) 0.3318(2) 0.0287(9) Uani 1 1 d . . .
H1 H 0.6862 0.4535 0.2972 0.034 Uiso 1 1 calc R . .
C4 C 0.5234(4) 0.3801(2) 0.31758(19) 0.0251(8) Uani 1 1 d . . .
C5 C 0.4247(4) 0.3316(2) 0.2492(2) 0.0270(8) Uani 1 1 d . . .
C6 C 0.2969(4) 0.2732(2) 0.23480(19) 0.0260(8) Uani 1 1 d . . .
C7 C 0.1950(4) 0.2258(2) 0.16429(19) 0.0301(9) Uani 1 1 d . . .
H2 H 0.1996 0.2294 0.1205 0.036 Uiso 1 1 calc R . .
C8 C 0.0913(4) 0.1751(2) 0.1720(2) 0.0298(9) Uani 1 1 d . . .
H3 H 0.0093 0.1361 0.1345 0.036 Uiso 1 1 calc R . .
C9 C 0.1273(4) 0.1909(2) 0.24716(19) 0.0251(8) Uani 1 1 d . . .
C10 C 0.0445(4) 0.1517(2) 0.27774(19) 0.0250(8) Uani 1 1 d . . .
C11 C 0.0711(4) 0.1704(2) 0.3516(2) 0.0277(8) Uani 1 1 d . . .
C12 C -0.0185(4) 0.1321(2) 0.3823(2) 0.0319(9) Uani 1 1 d . . .
H4 H -0.1041 0.0892 0.3565 0.038 Uiso 1 1 calc R . .
C13 C 0.0417(4) 0.1686(2) 0.4552(2) 0.0337(9) Uani 1 1 d . . .
H5 H 0.0063 0.1561 0.4899 0.040 Uiso 1 1 calc R . .
C14 C 0.1696(4) 0.2299(2) 0.4697(2) 0.0282(9) Uani 1 1 d . . .
C15 C 0.2649(4) 0.2798(2) 0.5385(2) 0.0299(9) Uani 1 1 d . . .
C16 C 0.3920(4) 0.3395(2) 0.5539(2) 0.0273(8) Uani 1 1 d . . .
C17 C 0.4902(4) 0.3891(2) 0.6245(2) 0.0300(9) Uani 1 1 d . . .
H6 H 0.4811 0.3887 0.6688 0.036 Uiso 1 1 calc R . .
C18 C 0.5994(4) 0.4369(2) 0.61576(19) 0.0284(9) Uani 1 1 d . . .
C19 C 0.5679(4) 0.4171(2) 0.53967(19) 0.0279(9) Uani 1 1 d . . .
C20 C 0.6559(4) 0.4517(2) 0.5084(2) 0.0277(8) Uani 1 1 d . . .
H7 H 0.7434 0.4914 0.5402 0.033 Uiso 1 1 calc R . .
C21 C 0.4556(4) 0.3467(2) 0.18694(19) 0.0275(9) Uani 1 1 d . . .
C22 C 0.3735(4) 0.3914(2) 0.15950(19) 0.0308(9) Uani 1 1 d . . .
H8 H 0.2937 0.4082 0.1776 0.037 Uiso 1 1 calc R . .
C23 C 0.4074(4) 0.4116(2) 0.1060(2) 0.0308(9) Uani 1 1 d . . .
C24 C 0.5234(4) 0.3832(2) 0.0794(2) 0.0312(9) Uani 1 1 d . . .
H9 H 0.5458 0.3957 0.0420 0.037 Uiso 1 1 calc R . .
C25 C 0.6062(4) 0.3384(2) 0.1047(2) 0.0294(9) Uani 1 1 d . . .
C26 C 0.5693(4) 0.3202(2) 0.15939(19) 0.0305(9) Uani 1 1 d . . .
H10 H 0.6234 0.2891 0.1779 0.037 Uiso 1 1 calc R . .
C27 C 0.3239(5) 0.4634(2) 0.0769(2) 0.0385(10) Uani 1 1 d . . .
C28 C 0.2053(6) 0.4901(3) 0.1142(3) 0.0602(14) Uani 1 1 d . . .
H17 H 0.1550 0.5230 0.0938 0.090 Uiso 1 1 calc R . .
H18 H 0.2534 0.5209 0.1660 0.090 Uiso 1 1 calc R . .
H19 H 0.1314 0.4434 0.1065 0.090 Uiso 1 1 calc R . .
C29 C 0.2473(5) 0.4178(3) -0.0037(2) 0.0487(12) Uani 1 1 d . . .
H20 H 0.1943 0.4513 -0.0221 0.073 Uiso 1 1 calc R . .
H21 H 0.1756 0.3699 -0.0123 0.073 Uiso 1 1 calc R . .
H22 H 0.3228 0.4029 -0.0286 0.073 Uiso 1 1 calc R . .
C30 C 0.4394(5) 0.5385(2) 0.0904(2) 0.0500(12) Uani 1 1 d . . .
H23 H 0.3878 0.5724 0.0720 0.075 Uiso 1 1 calc R . .
H24 H 0.5145 0.5228 0.0655 0.075 Uiso 1 1 calc R . .
H25 H 0.4889 0.5678 0.1424 0.075 Uiso 1 1 calc R . .
C31 C 0.7321(4) 0.3085(2) 0.0759(2) 0.0349(9) Uani 1 1 d . . .
C32 C 0.7629(6) 0.3362(4) 0.0195(3) 0.0749(17) Uani 1 1 d . . .
H26 H 0.8450 0.3151 0.0034 0.112 Uiso 1 1 calc R . .
H27 H 0.7910 0.3943 0.0405 0.112 Uiso 1 1 calc R . .
H28 H 0.6726 0.3172 -0.0217 0.112 Uiso 1 1 calc R . .
C33 C 0.8786(5) 0.3378(3) 0.1383(2) 0.0495(12) Uani 1 1 d . . .
H29 H 0.9594 0.3186 0.1195 0.074 Uiso 1 1 calc R . .
H30 H 0.8648 0.3175 0.1742 0.074 Uiso 1 1 calc R . .
H31 H 0.9046 0.3959 0.1610 0.074 Uiso 1 1 calc R . .
C34 C 0.6936(5) 0.2168(3) 0.0419(3) 0.0722(18) Uani 1 1 d . . .
H32 H 0.7749 0.1979 0.0234 0.108 Uiso 1 1 calc R . .
H33 H 0.6003 0.1969 0.0022 0.108 Uiso 1 1 calc R . .
H34 H 0.6811 0.1976 0.0786 0.108 Uiso 1 1 calc R . .
C35 C -0.0852(4) 0.0831(2) 0.22444(19) 0.0267(8) Uani 1 1 d . . .
C36 C -0.2316(4) 0.0897(2) 0.2170(2) 0.0287(9) Uani 1 1 d . . .
H11 H -0.2525 0.1366 0.2480 0.034 Uiso 1 1 calc R . .
C37 C -0.3486(4) 0.0286(2) 0.16496(19) 0.0280(8) Uani 1 1 d . . .
C38 C -0.3146(4) -0.0395(2) 0.12075(19) 0.0275(8) Uani 1 1 d . . .
H12 H -0.3943 -0.0814 0.0847 0.033 Uiso 1 1 calc R . .
C39 C -0.1693(4) -0.0484(2) 0.12716(19) 0.0255(8) Uani 1 1 d . . .
C40 C -0.0542(4) 0.0141(2) 0.18015(19) 0.0271(8) Uani 1 1 d . . .
H13 H 0.0468 0.0095 0.1861 0.032 Uiso 1 1 calc R . .
C41 C -0.1284(4) -0.1229(2) 0.0776(2) 0.0300(9) Uani 1 1 d . . .
C42 C -0.2670(4) -0.1881(2) 0.0261(2) 0.0358(10) Uani 1 1 d . . .
H35 H -0.2357 -0.2338 -0.0042 0.054 Uiso 1 1 calc R . .
H36 H -0.3291 -0.1680 -0.0046 0.054 Uiso 1 1 calc R . .
H37 H -0.3249 -0.2044 0.0541 0.054 Uiso 1 1 calc R . .
C43 C -0.0315(5) -0.1565(2) 0.1239(2) 0.0390(10) Uani 1 1 d . . .
H38 H 0.0582 -0.1154 0.1571 0.059 Uiso 1 1 calc R . .
H39 H -0.0017 -0.2020 0.0924 0.059 Uiso 1 1 calc R . .
H40 H -0.0892 -0.1735 0.1515 0.059 Uiso 1 1 calc R . .
C44 C -0.0406(4) -0.0982(2) 0.0322(2) 0.0383(10) Uani 1 1 d . . .
H41 H 0.0491 -0.0565 0.0643 0.057 Uiso 1 1 calc R . .
H42 H -0.1040 -0.0782 0.0018 0.057 Uiso 1 1 calc R . .
H43 H -0.0109 -0.1442 0.0014 0.057 Uiso 1 1 calc R . .
C45 C -0.5140(4) 0.0356(2) 0.1540(2) 0.0320(9) Uani 1 1 d . . .
C46 C -0.5310(5) 0.1112(3) 0.2084(3) 0.094(2) Uani 1 1 d . . .
H44 H -0.4864 0.1154 0.2572 0.142 Uiso 1 1 calc R . .
H45 H -0.6377 0.1108 0.2011 0.142 Uiso 1 1 calc R . .
H46 H -0.4802 0.1566 0.2026 0.142 Uiso 1 1 calc R . .
C47 C -0.6064(5) -0.0322(3) 0.1630(3) 0.0626(15) Uani 1 1 d . . .
H47 H -0.6005 -0.0833 0.1279 0.094 Uiso 1 1 calc R . .
H48 H -0.7111 -0.0282 0.1548 0.094 Uiso 1 1 calc R . .
H49 H -0.5664 -0.0284 0.2120 0.094 Uiso 1 1 calc R . .
C48 C -0.5835(5) 0.0298(4) 0.0783(3) 0.0706(16) Uani 1 1 d . . .
H50 H -0.5733 -0.0195 0.0424 0.106 Uiso 1 1 calc R . .
H51 H -0.5320 0.0752 0.0727 0.106 Uiso 1 1 calc R . .
H52 H -0.6899 0.0300 0.0712 0.106 Uiso 1 1 calc R . .
C49 C 0.2365(4) 0.2683(2) 0.60313(19) 0.0282(9) Uani 1 1 d . . .
C50 C 0.1338(4) 0.3019(2) 0.6343(2) 0.0332(9) Uani 1 1 d . . .
H14 H 0.0761 0.3301 0.6132 0.040 Uiso 1 1 calc R . .
C51 C 0.1121(5) 0.2955(2) 0.6964(2) 0.0369(10) Uani 1 1 d . . .
C52 C 0.1988(4) 0.2527(2) 0.7248(2) 0.0356(10) Uani 1 1 d . . .
H15 H 0.1859 0.2475 0.7669 0.043 Uiso 1 1 calc R . .
C53 C 0.3036(4) 0.2172(2) 0.6941(2) 0.0323(9) Uani 1 1 d . . .
C54 C 0.3216(4) 0.2266(2) 0.6334(2) 0.0308(9) Uani 1 1 d . . .
H16 H 0.3933 0.2041 0.6118 0.037 Uiso 1 1 calc R . .
C55 C 0.0049(5) 0.3378(3) 0.7325(3) 0.0489(12) Uani 1 1 d . . .
C56 C 0.0734(6) 0.4272(3) 0.7672(3) 0.0715(16) Uani 1 1 d . . .
H53 H 0.0055 0.4553 0.7909 0.107 Uiso 1 1 calc R . .
H54 H 0.0884 0.4449 0.7299 0.107 Uiso 1 1 calc R . .
H55 H 0.1700 0.4388 0.8031 0.107 Uiso 1 1 calc R . .
C57 C -0.1455(6) 0.3185(3) 0.6771(3) 0.0705(17) Uani 1 1 d . . .
H56 H -0.2140 0.3459 0.7008 0.106 Uiso 1 1 calc R . .
H57 H -0.1877 0.2611 0.6553 0.106 Uiso 1 1 calc R . .
H58 H -0.1321 0.3359 0.6395 0.106 Uiso 1 1 calc R . .
C58 C -0.0224(6) 0.3118(3) 0.7920(3) 0.0678(16) Uani 1 1 d . . .
H59 H -0.0915 0.3403 0.8143 0.102 Uiso 1 1 calc R . .
H60 H 0.0731 0.3241 0.8289 0.102 Uiso 1 1 calc R . .
H61 H -0.0660 0.2546 0.7706 0.102 Uiso 1 1 calc R . .
C59 C 0.3918(5) 0.1701(2) 0.7277(2) 0.0394(10) Uani 1 1 d . . .
C60 C 0.2817(6) 0.0933(3) 0.7136(3) 0.0641(15) Uani 1 1 d . . .
H62 H 0.3356 0.0617 0.7343 0.096 Uiso 1 1 calc R . .
H63 H 0.2374 0.0624 0.6614 0.096 Uiso 1 1 calc R . .
H64 H 0.2021 0.1069 0.7360 0.096 Uiso 1 1 calc R . .
C61 C 0.4581(6) 0.2165(3) 0.8079(3) 0.0688(16) Uani 1 1 d . . .
H65 H 0.5139 0.1852 0.8282 0.103 Uiso 1 1 calc R . .
H66 H 0.3775 0.2282 0.8301 0.103 Uiso 1 1 calc R . .
H67 H 0.5259 0.2662 0.8178 0.103 Uiso 1 1 calc R . .
C62 C 0.5168(6) 0.1469(3) 0.6953(3) 0.0688(16) Uani 1 1 d . . .
H68 H 0.5692 0.1167 0.7184 0.103 Uiso 1 1 calc R . .
H69 H 0.5876 0.1948 0.7031 0.103 Uiso 1 1 calc R . .
H70 H 0.4745 0.1141 0.6433 0.103 Uiso 1 1 calc R . .
C63 C 0.8535(4) 0.5343(2) 0.4435(2) 0.0313(9) Uani 1 1 d . . .
C64 C 0.7255(4) 0.4960(2) 0.67008(19) 0.0287(9) Uani 1 1 d . . .
C65A C 0.558(2) 0.1967(10) 0.4525(10) 0.047(4) Uani 0.448(14) 1 d PU A 1
H71 H 0.6253 0.2445 0.4936 0.056 Uiso 0.448(14) 1 calc PR A 1
H72 H 0.4679 0.1822 0.4665 0.056 Uiso 0.448(14) 1 calc PR A 1
C66A C 0.6340(15) 0.1316(9) 0.4380(9) 0.086(6) Uani 0.448(14) 1 d PU A 1
H73 H 0.6423 0.1130 0.4766 0.129 Uiso 0.448(14) 1 calc PR A 1
H74 H 0.7344 0.1501 0.4359 0.129 Uiso 0.448(14) 1 calc PR A 1
H75 H 0.5766 0.0878 0.3917 0.129 Uiso 0.448(14) 1 calc PR A 1
C65B C 0.534(2) 0.1667(9) 0.4266(9) 0.065(5) Uani 0.552(14) 1 d PU A 2
H76 H 0.5588 0.1178 0.3960 0.078 Uiso 0.552(14) 1 calc PR A 2
H77 H 0.4421 0.1513 0.4383 0.078 Uiso 0.552(14) 1 calc PR A 2
C66B C 0.6584(16) 0.2103(8) 0.4933(6) 0.092(5) Uani 0.552(14) 1 d PU A 2
H78 H 0.6623 0.1813 0.5241 0.138 Uiso 0.552(14) 1 calc PR A 2
H79 H 0.6425 0.2631 0.5190 0.138 Uiso 0.552(14) 1 calc PR A 2
H80 H 0.7531 0.2158 0.4814 0.138 Uiso 0.552(14) 1 calc PR A 2
C67 C -0.0101(4) 0.3580(2) 0.3492(2) 0.0419(11) Uani 1 1 d . . .
H83 H 0.0828 0.3464 0.3708 0.063 Uiso 1 1 calc R . .
H84 H -0.0079 0.4141 0.3753 0.063 Uiso 1 1 calc R . .
H85 H -0.0192 0.3465 0.2985 0.063 Uiso 1 1 calc R . .
C68 C -0.1382(5) 0.3087(2) 0.3537(2) 0.0374(10) Uani 1 1 d . . .
Zn1 Zn 0.36565(5) 0.29249(3) 0.39247(2) 0.02677(18) Uani 1 1 d . A .
O1 O 0.5117(3) 0.21527(15) 0.38946(14) 0.0356(7) Uani 1 1 d U . .
C69A C 0.1589(18) -0.0119(10) 0.4023(7) 0.079(5) Uani 0.560(5) 1 d PDU B 1
H86 H 0.0699 0.0120 0.4035 0.094 Uiso 0.560(5) 1 calc PR B 1
Cl1A Cl 0.2272(7) 0.0011(3) 0.3365(3) 0.1163(19) Uani 0.560(5) 1 d PDU B 1
Cl2A Cl 0.0992(4) -0.11024(18) 0.3839(2) 0.1091(17) Uani 0.560(5) 1 d PDU B 1
Cl3A Cl 0.2888(7) 0.0376(3) 0.4870(2) 0.135(2) Uani 0.560(5) 1 d PDU B 1
Cl1B Cl 0.1666(14) -0.0439(7) 0.3322(6) 0.216(6) Uani 0.440(5) 1 d PDU B 2
Cl2B Cl 0.0583(7) -0.0425(5) 0.4500(5) 0.186(4) Uani 0.440(5) 1 d PDU B 2
Cl3B Cl 0.3751(6) 0.0050(3) 0.4707(3) 0.1003(17) Uani 0.440(5) 1 d PDU . 2
C69B C 0.1960(18) -0.0047(19) 0.4221(10) 0.105(9) Uani 0.440(5) 1 d PDU B 2
H87 H 0.1875 0.0513 0.4339 0.125 Uiso 0.440(5) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_3
C1 N1 C4 106.7(3) .
C1 N1 Zn1 125.7(2) .
C4 N1 Zn1 126.8(2) .
C6 N2 C9 106.6(3) .
C6 N2 Zn1 127.1(2) .
C9 N2 Zn1 126.1(2) .
C14 N3 C11 106.1(3) .
C14 N3 Zn1 126.6(2) .
C11 N3 Zn1 126.0(2) .
C19 N4 C16 106.6(3) .
C19 N4 Zn1 125.3(2) .
C16 N4 Zn1 126.7(2) .
N1 C1 C20 125.2(3) .
N1 C1 C2 109.4(3) .
C20 C1 C2 125.3(3) .
C3 C2 C63 126.6(3) .
C3 C2 C1 107.1(3) .
C63 C2 C1 126.3(3) .
C2 C3 C4 106.8(3) .
C2 C3 H1 126.6 .
C4 C3 H1 126.6 .
N1 C4 C5 124.9(3) .
N1 C4 C3 110.0(3) .
C5 C4 C3 125.1(3) .
C4 C5 C6 125.5(3) .
C4 C5 C21 116.2(3) .
C6 C5 C21 118.2(3) .
N2 C6 C5 125.8(3) .
N2 C6 C7 109.8(3) .
C5 C6 C7 124.4(3) .
C8 C7 C6 106.9(3) .
C8 C7 H2 126.6 .
C6 C7 H2 126.6 .
C7 C8 C9 107.5(3) .
C7 C8 H3 126.2 .
C9 C8 H3 126.2 .
N2 C9 C10 125.5(3) .
N2 C9 C8 109.2(3) .
C10 C9 C8 125.3(3) .
C11 C10 C9 126.0(3) .
C11 C10 C35 118.5(3) .
C9 C10 C35 115.5(3) .
N3 C11 C10 124.7(3) .
N3 C11 C12 109.8(3) .
C10 C11 C12 125.4(3) .
C13 C12 C11 107.3(3) .
C13 C12 H4 126.3 .
C11 C12 H4 126.3 .
C12 C13 C14 106.9(3) .
C12 C13 H5 126.6 .
C14 C13 H5 126.6 .
N3 C14 C15 125.4(3) .
N3 C14 C13 109.8(3) .
C15 C14 C13 124.8(3) .
C14 C15 C16 125.7(3) .
C14 C15 C49 118.7(3) .
C16 C15 C49 115.5(3) .
N4 C16 C15 124.8(3) .
N4 C16 C17 110.1(3) .
C15 C16 C17 125.1(3) .
C18 C17 C16 106.6(3) .
C18 C17 H6 126.7 .
C16 C17 H6 126.7 .
C17 C18 C64 128.2(3) .
C17 C18 C19 107.5(3) .
C64 C18 C19 124.3(3) .
N4 C19 C20 125.6(3) .
N4 C19 C18 109.2(3) .
C20 C19 C18 125.2(3) .
C1 C20 C19 126.5(3) .
C1 C20 H7 116.7 .
C19 C20 H7 116.7 .
C26 C21 C22 119.9(3) .
C26 C21 C5 120.8(3) .
C22 C21 C5 119.2(3) .
C23 C22 C21 120.5(4) .
C23 C22 H8 119.7 .
C21 C22 H8 119.7 .
C22 C23 C24 117.6(4) .
C22 C23 C27 121.9(4) .
C24 C23 C27 120.4(3) .
C25 C24 C23 123.5(3) .
C25 C24 H9 118.2 .
C23 C24 H9 118.2 .
C24 C25 C26 116.9(4) .
C24 C25 C31 123.2(3) .
C26 C25 C31 120.0(3) .
C21 C26 C25 121.5(4) .
C21 C26 H10 119.3 .
C25 C26 H10 119.3 .
C29 C27 C28 108.5(4) .
C29 C27 C23 109.8(3) .
C28 C27 C23 112.5(3) .
C29 C27 C30 109.5(3) .
C28 C27 C30 108.2(4) .
C23 C27 C30 108.4(3) .
C27 C28 H17 109.5 .
C27 C28 H18 109.5 .
H17 C28 H18 109.5 .
C27 C28 H19 109.5 .
H17 C28 H19 109.5 .
H18 C28 H19 109.5 .
C27 C29 H20 109.5 .
C27 C29 H21 109.5 .
H20 C29 H21 109.5 .
C27 C29 H22 109.5 .
H20 C29 H22 109.5 .
H21 C29 H22 109.5 .
C27 C30 H23 109.5 .
C27 C30 H24 109.5 .
H23 C30 H24 109.5 .
C27 C30 H25 109.5 .
H23 C30 H25 109.5 .
H24 C30 H25 109.5 .
C32 C31 C25 113.6(4) .
C32 C31 C33 107.3(4) .
C25 C31 C33 109.8(3) .
C32 C31 C34 108.1(4) .
C25 C31 C34 109.8(3) .
C33 C31 C34 108.1(4) .
C31 C32 H26 109.5 .
C31 C32 H27 109.5 .
H26 C32 H27 109.5 .
C31 C32 H28 109.5 .
H26 C32 H28 109.5 .
H27 C32 H28 109.5 .
C31 C33 H29 109.5 .
C31 C33 H30 109.5 .
H29 C33 H30 109.5 .
C31 C33 H31 109.5 .
H29 C33 H31 109.5 .
H30 C33 H31 109.5 .
C31 C34 H32 109.5 .
C31 C34 H33 109.5 .
H32 C34 H33 109.5 .
C31 C34 H34 109.5 .
H32 C34 H34 109.5 .
H33 C34 H34 109.5 .
C36 C35 C40 119.9(3) .
C36 C35 C10 121.2(3) .
C40 C35 C10 118.8(3) .
C35 C36 C37 120.6(3) .
C35 C36 H11 119.7 .
C37 C36 H11 119.7 .
C36 C37 C38 118.4(3) .
C36 C37 C45 121.6(3) .
C38 C37 C45 120.0(3) .
C39 C38 C37 122.5(3) .
C39 C38 H12 118.7 .
C37 C38 H12 118.7 .
C38 C39 C40 117.7(3) .
C38 C39 C41 123.5(3) .
C40 C39 C41 118.8(3) .
C35 C40 C39 120.9(3) .
C35 C40 H13 119.6 .
C39 C40 H13 119.6 .
C42 C41 C43 108.4(3) .
C42 C41 C44 108.3(3) .
C43 C41 C44 109.9(3) .
C42 C41 C39 112.4(3) .
C43 C41 C39 109.7(3) .
C44 C41 C39 108.2(3) .
C41 C42 H35 109.5 .
C41 C42 H36 109.5 .
H35 C42 H36 109.5 .
C41 C42 H37 109.5 .
H35 C42 H37 109.5 .
H36 C42 H37 109.5 .
C41 C43 H38 109.5 .
C41 C43 H39 109.5 .
H38 C43 H39 109.5 .
C41 C43 H40 109.5 .
H38 C43 H40 109.5 .
H39 C43 H40 109.5 .
C41 C44 H41 109.5 .
C41 C44 H42 109.5 .
H41 C44 H42 109.5 .
C41 C44 H43 109.5 .
H41 C44 H43 109.5 .
H42 C44 H43 109.5 .
C46 C45 C48 109.0(4) .
C46 C45 C47 106.0(4) .
C48 C45 C47 107.9(4) .
C46 C45 C37 112.9(3) .
C48 C45 C37 110.9(3) .
C47 C45 C37 109.8(3) .
C45 C46 H44 109.5 .
C45 C46 H45 109.5 .
H44 C46 H45 109.5 .
C45 C46 H46 109.5 .
H44 C46 H46 109.5 .
H45 C46 H46 109.5 .
C45 C47 H47 109.5 .
C45 C47 H48 109.5 .
H47 C47 H48 109.5 .
C45 C47 H49 109.5 .
H47 C47 H49 109.5 .
H48 C47 H49 109.5 .
C45 C48 H50 109.5 .
C45 C48 H51 109.5 .
H50 C48 H51 109.5 .
C45 C48 H52 109.5 .
H50 C48 H52 109.5 .
H51 C48 H52 109.5 .
C50 C49 C54 119.8(3) .
C50 C49 C15 120.7(3) .
C54 C49 C15 119.4(3) .
C49 C50 C51 121.4(4) .
C49 C50 H14 119.3 .
C51 C50 H14 119.3 .
C50 C51 C52 117.0(4) .
C50 C51 C55 120.3(4) .
C52 C51 C55 122.6(4) .
C53 C52 C51 123.0(4) .
C53 C52 H15 118.5 .
C51 C52 H15 118.5 .
C54 C53 C52 117.3(4) .
C54 C53 C59 122.9(4) .
C52 C53 C59 119.8(3) .
C53 C54 C49 121.4(4) .
C53 C54 H16 119.3 .
C49 C54 H16 119.3 .
C57 C55 C51 109.9(4) .
C57 C55 C56 110.4(4) .
C51 C55 C56 108.5(4) .
C57 C55 C58 107.7(4) .
C51 C55 C58 111.7(4) .
C56 C55 C58 108.5(4) .
C55 C56 H53 109.5 .
C55 C56 H54 109.5 .
H53 C56 H54 109.5 .
C55 C56 H55 109.5 .
H53 C56 H55 109.5 .
H54 C56 H55 109.5 .
C55 C57 H56 109.5 .
C55 C57 H57 109.5 .
H56 C57 H57 109.5 .
C55 C57 H58 109.5 .
H56 C57 H58 109.5 .
H57 C57 H58 109.5 .
C55 C58 H59 109.5 .
C55 C58 H60 109.5 .
H59 C58 H60 109.5 .
C55 C58 H61 109.5 .
H59 C58 H61 109.5 .
H60 C58 H61 109.5 .
C61 C59 C62 108.6(4) .
C61 C59 C53 111.0(4) .
C62 C59 C53 112.8(3) .
C61 C59 C60 108.5(4) .
C62 C59 C60 108.0(4) .
C53 C59 C60 107.8(3) .
C59 C60 H62 109.5 .
C59 C60 H63 109.5 .
H62 C60 H63 109.5 .
C59 C60 H64 109.5 .
H62 C60 H64 109.5 .
H63 C60 H64 109.5 .
C59 C61 H65 109.5 .
C59 C61 H66 109.5 .
H65 C61 H66 109.5 .
C59 C61 H67 109.5 .
H65 C61 H67 109.5 .
H66 C61 H67 109.5 .
C59 C62 H68 109.5 .
C59 C62 H69 109.5 .
H68 C62 H69 109.5 .
C59 C62 H70 109.5 .
H68 C62 H70 109.5 .
H69 C62 H70 109.5 .
N5 C63 C2 178.4(5) .
N6 C64 C18 179.3(4) .
C66A C65A O1 112.0(15) .
C66A C65A H71 109.2 .
O1 C65A H71 109.2 .
C66A C65A H72 109.2 .
O1 C65A H72 109.2 .
H71 C65A H72 107.9 .
C65A C66A H73 109.5 .
C65A C66A H74 109.5 .
H73 C66A H74 109.5 .
C65A C66A H75 109.5 .
H73 C66A H75 109.5 .
H74 C66A H75 109.5 .
O1 C65B C66B 109.0(13) .
O1 C65B H76 109.9 .
C66B C65B H76 109.9 .
O1 C65B H77 109.9 .
C66B C65B H77 109.9 .
H76 C65B H77 108.3 .
C65B C66B H78 109.5 .
C65B C66B H79 109.5 .
H78 C66B H79 109.5 .
C65B C66B H80 109.5 .
H78 C66B H80 109.5 .
H79 C66B H80 109.5 .
C68 C67 H83 109.5 .
C68 C67 H84 109.5 .
H83 C67 H84 109.5 .
C68 C67 H85 109.5 .
H83 C67 H85 109.5 .
H84 C67 H85 109.5 .
N7 C68 C67 179.0(4) .
N2 Zn1 N3 89.19(12) .
N2 Zn1 N4 163.07(12) .
N3 Zn1 N4 88.56(12) .
N2 Zn1 N1 88.61(12) .
N3 Zn1 N1 163.91(12) .
N4 Zn1 N1 88.92(12) .
N2 Zn1 O1 100.82(11) .
N3 Zn1 O1 100.53(11) .
N4 Zn1 O1 96.09(11) .
N1 Zn1 O1 95.54(11) .
C65B O1 C65A 23.5(8) .
C65B O1 Zn1 130.3(9) .
C65A O1 Zn1 117.9(9) .
Cl2A C69A Cl1A 112.4(9) .
Cl2A C69A Cl3A 110.6(10) .
Cl1A C69A Cl3A 111.6(8) .
Cl2A C69A H86 107.3 .
Cl1A C69A H86 107.3 .
Cl3A C69A H86 107.3 .
C69B Cl3B Cl3B 170.5(12) 2_656
Cl1B C69B Cl2B 114.7(13) .
Cl1B C69B Cl3B 114.0(13) .
Cl2B C69B Cl3B 115.1(12) .
Cl1B C69B H87 103.7 .
Cl2B C69B H87 103.7 .
Cl3B C69B H87 103.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.370(4) .
N1 C4 1.380(4) .
N1 Zn1 2.072(3) .
N2 C6 1.367(4) .
N2 C9 1.373(4) .
N2 Zn1 2.057(3) .
N3 C14 1.378(4) .
N3 C11 1.379(4) .
N3 Zn1 2.060(3) .
N4 C19 1.372(4) .
N4 C16 1.375(4) .
N4 Zn1 2.067(3) .
N5 C63 1.137(5) .
N6 C64 1.140(4) .
N7 C68 1.135(5) .
C1 C20 1.387(5) .
C1 C2 1.446(5) .
C2 C3 1.365(5) .
C2 C63 1.433(5) .
C3 C4 1.434(5) .
C3 H1 0.9500 .
C4 C5 1.398(5) .
C5 C6 1.408(5) .
C5 C21 1.507(5) .
C6 C7 1.434(5) .
C7 C8 1.348(5) .
C7 H2 0.9500 .
C8 C9 1.434(5) .
C8 H3 0.9500 .
C9 C10 1.404(5) .
C10 C11 1.402(5) .
C10 C35 1.517(5) .
C11 C12 1.434(5) .
C12 C13 1.359(5) .
C12 H4 0.9500 .
C13 C14 1.440(5) .
C13 H5 0.9500 .
C14 C15 1.397(5) .
C15 C16 1.413(5) .
C15 C49 1.515(5) .
C16 C17 1.429(5) .
C17 C18 1.361(5) .
C17 H6 0.9500 .
C18 C64 1.431(5) .
C18 C19 1.440(5) .
C19 C20 1.394(5) .
C20 H7 0.9500 .
C21 C26 1.385(5) .
C21 C22 1.395(5) .
C22 C23 1.388(5) .
C22 H8 0.9500 .
C23 C24 1.408(5) .
C23 C27 1.531(5) .
C24 C25 1.377(5) .
C24 H9 0.9500 .
C25 C26 1.405(5) .
C25 C31 1.521(5) .
C26 H10 0.9500 .
C27 C29 1.522(6) .
C27 C28 1.530(5) .
C27 C30 1.551(5) .
C28 H17 0.9800 .
C28 H18 0.9800 .
C28 H19 0.9800 .
C29 H20 0.9800 .
C29 H21 0.9800 .
C29 H22 0.9800 .
C30 H23 0.9800 .
C30 H24 0.9800 .
C30 H25 0.9800 .
C31 C32 1.516(6) .
C31 C33 1.542(5) .
C31 C34 1.545(6) .
C32 H26 0.9800 .
C32 H27 0.9800 .
C32 H28 0.9800 .
C33 H29 0.9800 .
C33 H30 0.9800 .
C33 H31 0.9800 .
C34 H32 0.9800 .
C34 H33 0.9800 .
C34 H34 0.9800 .
C35 C36 1.379(5) .
C35 C40 1.390(5) .
C36 C37 1.386(5) .
C36 H11 0.9500 .
C37 C38 1.391(5) .
C37 C45 1.552(5) .
C38 C39 1.382(5) .
C38 H12 0.9500 .
C39 C40 1.394(5) .
C39 C41 1.548(5) .
C40 H13 0.9500 .
C41 C42 1.528(5) .
C41 C43 1.538(5) .
C41 C44 1.538(5) .
C42 H35 0.9800 .
C42 H36 0.9800 .
C42 H37 0.9800 .
C43 H38 0.9800 .
C43 H39 0.9800 .
C43 H40 0.9800 .
C44 H41 0.9800 .
C44 H42 0.9800 .
C44 H43 0.9800 .
C45 C46 1.503(6) .
C45 C48 1.525(6) .
C45 C47 1.537(5) .
C46 H44 0.9800 .
C46 H45 0.9800 .
C46 H46 0.9800 .
C47 H47 0.9800 .
C47 H48 0.9800 .
C47 H49 0.9800 .
C48 H50 0.9800 .
C48 H51 0.9800 .
C48 H52 0.9800 .
C49 C50 1.373(5) .
C49 C54 1.396(5) .
C50 C51 1.400(5) .
C50 H14 0.9500 .
C51 C52 1.401(5) .
C51 C55 1.520(6) .
C52 C53 1.399(5) .
C52 H15 0.9500 .
C53 C54 1.384(5) .
C53 C59 1.528(5) .
C54 H16 0.9500 .
C55 C57 1.517(7) .
C55 C56 1.532(7) .
C55 C58 1.549(6) .
C56 H53 0.9800 .
C56 H54 0.9800 .
C56 H55 0.9800 .
C57 H56 0.9800 .
C57 H57 0.9800 .
C57 H58 0.9800 .
C58 H59 0.9800 .
C58 H60 0.9800 .
C58 H61 0.9800 .
C59 C61 1.505(6) .
C59 C62 1.515(6) .
C59 C60 1.545(6) .
C60 H62 0.9800 .
C60 H63 0.9800 .
C60 H64 0.9800 .
C61 H65 0.9800 .
C61 H66 0.9800 .
C61 H67 0.9800 .
C62 H68 0.9800 .
C62 H69 0.9800 .
C62 H70 0.9800 .
C65A C66A 1.46(3) .
C65A O1 1.470(19) .
C65A H71 0.9900 .
C65A H72 0.9900 .
C66A H73 0.9800 .
C66A H74 0.9800 .
C66A H75 0.9800 .
C65B O1 1.40(2) .
C65B C66B 1.47(2) .
C65B H76 0.9900 .
C65B H77 0.9900 .
C66B H78 0.9800 .
C66B H79 0.9800 .
C66B H80 0.9800 .
C67 C68 1.462(5) .
C67 H83 0.9800 .
C67 H84 0.9800 .
C67 H85 0.9800 .
Zn1 O1 2.110(3) .
C69A Cl2A 1.717(17) .
C69A Cl1A 1.719(13) .
C69A Cl3A 1.736(14) .
C69A H86 1.0000 .
Cl1B C69B 1.682(17) .
Cl2B C69B 1.710(17) .
Cl3B C69B 1.711(18) .
Cl3B Cl3B 2.462(10) 2_656
C69B H87 1.0000 .
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
C4 N1 C1 C20 178.9(3) .
Zn1 N1 C1 C20 -10.9(5) .
C4 N1 C1 C2 -0.1(4) .
Zn1 N1 C1 C2 170.2(2) .
N1 C1 C2 C3 0.2(4) .
C20 C1 C2 C3 -178.8(4) .
N1 C1 C2 C63 -178.2(3) .
C20 C1 C2 C63 2.9(6) .
C63 C2 C3 C4 178.2(4) .
C1 C2 C3 C4 -0.2(4) .
C1 N1 C4 C5 179.9(3) .
Zn1 N1 C4 C5 9.8(5) .
C1 N1 C4 C3 0.0(4) .
Zn1 N1 C4 C3 -170.1(2) .
C2 C3 C4 N1 0.1(4) .
C2 C3 C4 C5 -179.8(4) .
N1 C4 C5 C6 0.6(6) .
C3 C4 C5 C6 -179.5(3) .
N1 C4 C5 C21 177.5(3) .
C3 C4 C5 C21 -2.6(5) .
C9 N2 C6 C5 -177.6(3) .
Zn1 N2 C6 C5 -3.5(5) .
C9 N2 C6 C7 0.6(4) .
Zn1 N2 C6 C7 174.7(2) .
C4 C5 C6 N2 -4.0(6) .
C21 C5 C6 N2 179.2(3) .
C4 C5 C6 C7 178.1(4) .
C21 C5 C6 C7 1.3(5) .
N2 C6 C7 C8 -0.5(4) .
C5 C6 C7 C8 177.7(3) .
C6 C7 C8 C9 0.3(4) .
C6 N2 C9 C10 -179.1(3) .
Zn1 N2 C9 C10 6.7(5) .
C6 N2 C9 C8 -0.4(4) .
Zn1 N2 C9 C8 -174.6(2) .
C7 C8 C9 N2 0.0(4) .
C7 C8 C9 C10 178.7(3) .
N2 C9 C10 C11 3.9(6) .
C8 C9 C10 C11 -174.6(4) .
N2 C9 C10 C35 -176.3(3) .
C8 C9 C10 C35 5.2(5) .
C14 N3 C11 C10 178.9(3) .
Zn1 N3 C11 C10 -13.0(5) .
C14 N3 C11 C12 1.1(4) .
Zn1 N3 C11 C12 169.1(2) .
C9 C10 C11 N3 -0.5(6) .
C35 C10 C11 N3 179.7(3) .
C9 C10 C11 C12 177.0(4) .
C35 C10 C11 C12 -2.7(5) .
N3 C11 C12 C13 -0.6(4) .
C10 C11 C12 C13 -178.5(4) .
C11 C12 C13 C14 0.0(4) .
C11 N3 C14 C15 177.8(4) .
Zn1 N3 C14 C15 9.8(5) .
C11 N3 C14 C13 -1.1(4) .
Zn1 N3 C14 C13 -169.1(2) .
C12 C13 C14 N3 0.7(4) .
C12 C13 C14 C15 -178.2(4) .
N3 C14 C15 C16 0.3(6) .
C13 C14 C15 C16 179.1(4) .
N3 C14 C15 C49 -177.0(3) .
C13 C14 C15 C49 1.7(6) .
C19 N4 C16 C15 -178.5(3) .
Zn1 N4 C16 C15 -11.7(5) .
C19 N4 C16 C17 1.0(4) .
Zn1 N4 C16 C17 167.8(2) .
C14 C15 C16 N4 0.7(6) .
C49 C15 C16 N4 178.1(3) .
C14 C15 C16 C17 -178.7(4) .
C49 C15 C16 C17 -1.3(5) .
N4 C16 C17 C18 -0.9(4) .
C15 C16 C17 C18 178.6(4) .
C16 C17 C18 C64 -178.9(4) .
C16 C17 C18 C19 0.4(4) .
C16 N4 C19 C20 177.8(3) .
Zn1 N4 C19 C20 10.8(5) .
C16 N4 C19 C18 -0.7(4) .
Zn1 N4 C19 C18 -167.8(2) .
C17 C18 C19 N4 0.2(4) .
C64 C18 C19 N4 179.5(3) .
C17 C18 C19 C20 -178.4(4) .
C64 C18 C19 C20 0.9(6) .
N1 C1 C20 C19 -1.7(6) .
C2 C1 C20 C19 177.1(4) .
N4 C19 C20 C1 1.7(6) .
C18 C19 C20 C1 -180.0(4) .
C4 C5 C21 C26 77.1(4) .
C6 C5 C21 C26 -105.7(4) .
C4 C5 C21 C22 -99.5(4) .
C6 C5 C21 C22 77.6(4) .
C26 C21 C22 C23 -1.8(5) .
C5 C21 C22 C23 174.9(3) .
C21 C22 C23 C24 2.0(5) .
C21 C22 C23 C27 -177.4(3) .
C22 C23 C24 C25 -1.5(6) .
C27 C23 C24 C25 177.9(3) .
C23 C24 C25 C26 0.7(6) .
C23 C24 C25 C31 -179.6(3) .
C22 C21 C26 C25 1.0(5) .
C5 C21 C26 C25 -175.6(3) .
C24 C25 C26 C21 -0.5(5) .
C31 C25 C26 C21 179.9(3) .
C22 C23 C27 C29 -119.9(4) .
C24 C23 C27 C29 60.7(5) .
C22 C23 C27 C28 1.0(5) .
C24 C23 C27 C28 -178.3(4) .
C22 C23 C27 C30 120.6(4) .
C24 C23 C27 C30 -58.8(5) .
C24 C25 C31 C32 3.0(6) .
C26 C25 C31 C32 -177.4(4) .
C24 C25 C31 C33 123.1(4) .
C26 C25 C31 C33 -57.3(5) .
C24 C25 C31 C34 -118.2(4) .
C26 C25 C31 C34 61.5(5) .
C11 C10 C35 C36 72.9(5) .
C9 C10 C35 C36 -106.9(4) .
C11 C10 C35 C40 -110.2(4) .
C9 C10 C35 C40 70.0(4) .
C40 C35 C36 C37 -1.1(5) .
C10 C35 C36 C37 175.8(3) .
C35 C36 C37 C38 0.3(5) .
C35 C36 C37 C45 -178.0(3) .
C36 C37 C38 C39 0.4(5) .
C45 C37 C38 C39 178.8(3) .
C37 C38 C39 C40 -0.3(5) .
C37 C38 C39 C41 -178.7(3) .
C36 C35 C40 C39 1.2(5) .
C10 C35 C40 C39 -175.8(3) .
C38 C39 C40 C35 -0.5(5) .
C41 C39 C40 C35 178.0(3) .
C38 C39 C41 C42 -5.7(5) .
C40 C39 C41 C42 176.0(3) .
C38 C39 C41 C43 -126.3(4) .
C40 C39 C41 C43 55.4(4) .
C38 C39 C41 C44 113.8(4) .
C40 C39 C41 C44 -64.5(4) .
C36 C37 C45 C46 -4.4(6) .
C38 C37 C45 C46 177.3(4) .
C36 C37 C45 C48 118.3(4) .
C38 C37 C45 C48 -60.0(5) .
C36 C37 C45 C47 -122.5(4) .
C38 C37 C45 C47 59.2(5) .
C14 C15 C49 C50 -83.7(5) .
C16 C15 C49 C50 98.7(4) .
C14 C15 C49 C54 99.6(4) .
C16 C15 C49 C54 -78.1(4) .
C54 C49 C50 C51 0.3(6) .
C15 C49 C50 C51 -176.5(3) .
C49 C50 C51 C52 -0.7(6) .
C49 C50 C51 C55 176.0(4) .
C50 C51 C52 C53 0.1(6) .
C55 C51 C52 C53 -176.5(4) .
C51 C52 C53 C54 0.8(6) .
C51 C52 C53 C59 -178.9(4) .
C52 C53 C54 C49 -1.3(6) .
C59 C53 C54 C49 178.5(3) .
C50 C49 C54 C53 0.8(6) .
C15 C49 C54 C53 177.5(3) .
C50 C51 C55 C57 51.0(5) .
C52 C51 C55 C57 -132.5(4) .
C50 C51 C55 C56 -69.9(5) .
C52 C51 C55 C56 106.6(5) .
C50 C51 C55 C58 170.5(4) .
C52 C51 C55 C58 -13.0(6) .
C54 C53 C59 C61 131.5(4) .
C52 C53 C59 C61 -48.8(5) .
C54 C53 C59 C62 9.4(6) .
C52 C53 C59 C62 -170.9(4) .
C54 C53 C59 C60 -109.8(4) .
C52 C53 C59 C60 69.9(5) .
C3 C2 C63 N5 -56(16) .
C1 C2 C63 N5 122(16) .
C17 C18 C64 N6 59(40) .
C19 C18 C64 N6 -120(40) .
C6 N2 Zn1 N3 173.2(3) .
C9 N2 Zn1 N3 -13.7(3) .
C6 N2 Zn1 N4 90.9(5) .
C9 N2 Zn1 N4 -96.0(4) .
C6 N2 Zn1 N1 9.2(3) .
C9 N2 Zn1 N1 -177.8(3) .
C6 N2 Zn1 O1 -86.2(3) .
C9 N2 Zn1 O1 86.9(3) .
C14 N3 Zn1 N2 -177.6(3) .
C11 N3 Zn1 N2 16.7(3) .
C14 N3 Zn1 N4 -14.4(3) .
C11 N3 Zn1 N4 179.9(3) .
C14 N3 Zn1 N1 -95.5(5) .
C11 N3 Zn1 N1 98.8(5) .
C14 N3 Zn1 O1 81.5(3) .
C11 N3 Zn1 O1 -84.2(3) .
C19 N4 Zn1 N2 -97.8(5) .
C16 N4 Zn1 N2 97.8(4) .
C19 N4 Zn1 N3 179.8(3) .
C16 N4 Zn1 N3 15.3(3) .
C19 N4 Zn1 N1 -16.1(3) .
C16 N4 Zn1 N1 179.4(3) .
C19 N4 Zn1 O1 79.4(3) .
C16 N4 Zn1 O1 -85.1(3) .
C1 N1 Zn1 N2 179.5(3) .
C4 N1 Zn1 N2 -12.2(3) .
C1 N1 Zn1 N3 97.3(5) .
C4 N1 Zn1 N3 -94.4(5) .
C1 N1 Zn1 N4 16.2(3) .
C4 N1 Zn1 N4 -175.4(3) .
C1 N1 Zn1 O1 -79.8(3) .
C4 N1 Zn1 O1 88.5(3) .
C66B C65B O1 C65A -27(3) .
C66B C65B O1 Zn1 -93.0(15) .
C66A C65A O1 C65B 41(4) .
C66A C65A O1 Zn1 169.0(10) .
N2 Zn1 O1 C65B -126.2(9) .
N3 Zn1 O1 C65B -35.0(9) .
N4 Zn1 O1 C65B 54.6(9) .
N1 Zn1 O1 C65B 144.1(9) .
N2 Zn1 O1 C65A -150.5(9) .
N3 Zn1 O1 C65A -59.3(9) .
N4 Zn1 O1 C65A 30.4(9) .
N1 Zn1 O1 C65A 119.9(9) .
Cl3B Cl3B C69B Cl1B -59(5) 2_656
Cl3B Cl3B C69B Cl2B 77(5) 2_656
