#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/45/1504516.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_1504516
loop_
_publ_author_name
'Maeda, Chihiro'
'Yamaguchi, Shigeru'
'Ikeda, Chusaku'
'Shinokubo, Hiroshi'
'Osuka, Atsuhiro'
_publ_section_title
;
 Dimeric assemblies from 1,2,3-triazole-appended Zn(II) porphyrins with
 control of NH-tautomerism in 1,2,3-triazole.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              549
_journal_page_last               552
_journal_paper_doi               10.1021/ol7028299
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C122 H122 Cl12 N16 O4 Zn2'
_chemical_formula_weight         2432.50
_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                80.678(5)
_cell_angle_beta                 70.485(5)
_cell_angle_gamma                70.749(5)
_cell_formula_units_Z            2
_cell_length_a                   17.527(5)
_cell_length_b                   19.313(5)
_cell_length_c                   19.410(5)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.21
_cell_volume                     5837(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35153
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.182
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1551
_refine_ls_number_reflns         24729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3159
_reflns_number_gt                16916
_reflns_number_total             24729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7028299-file004.cif
_cod_data_source_block           71010cmaeda
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504516
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
C1A C 0.6267(3) 0.4408(3) 0.9966(2) 0.0188(10) Uani 1 1 d . . .
C2A C 0.6559(3) 0.4237(3) 1.0603(2) 0.0201(10) Uani 1 1 d . . .
H2A H 0.6671 0.4569 1.0842 0.024 Uiso 1 1 calc R . .
C3A C 0.6644(3) 0.3518(3) 1.0799(3) 0.0231(10) Uani 1 1 d . . .
H3A H 0.6818 0.3253 1.1204 0.028 Uiso 1 1 calc R . .
C4A C 0.6420(3) 0.3224(3) 1.0272(3) 0.0210(10) Uani 1 1 d . . .
C5A C 0.6478(3) 0.2493(3) 1.0258(3) 0.0214(10) Uani 1 1 d . . .
C6A C 0.6323(3) 0.2200(3) 0.9718(2) 0.0199(10) Uani 1 1 d . . .
C7A C 0.6446(3) 0.1430(3) 0.9678(3) 0.0207(10) Uani 1 1 d . . .
H7A H 0.6640 0.1040 1.0003 0.025 Uiso 1 1 calc R . .
C8A C 0.6231(3) 0.1372(3) 0.9087(3) 0.0220(10) Uani 1 1 d . . .
H8A H 0.6246 0.0929 0.8921 0.026 Uiso 1 1 calc R . .
C9A C 0.5971(3) 0.2107(3) 0.8748(3) 0.0221(10) Uani 1 1 d . . .
C10A C 0.5683(3) 0.2286(3) 0.8135(3) 0.0232(10) Uani 1 1 d . . .
C11A C 0.5443(3) 0.3001(3) 0.7793(3) 0.0245(11) Uani 1 1 d . . .
C12A C 0.5190(4) 0.3165(3) 0.7138(3) 0.0287(12) Uani 1 1 d . . .
H12A H 0.5150 0.2822 0.6862 0.034 Uiso 1 1 calc R . .
C13A C 0.5020(3) 0.3900(3) 0.6986(3) 0.0274(11) Uani 1 1 d . . .
H13A H 0.4822 0.4173 0.6594 0.033 Uiso 1 1 calc R . .
C14A C 0.5199(3) 0.4187(3) 0.7540(2) 0.0195(10) Uani 1 1 d . . .
C15A C 0.5135(3) 0.4925(3) 0.7563(2) 0.0202(10) Uani 1 1 d . . .
C16A C 0.5343(3) 0.5212(3) 0.8071(2) 0.0187(10) Uani 1 1 d . . .
C17A C 0.5332(3) 0.5959(3) 0.8059(3) 0.0246(11) Uani 1 1 d . . .
H17A H 0.5165 0.6345 0.7720 0.030 Uiso 1 1 calc R . .
C18A C 0.5599(3) 0.6014(3) 0.8615(3) 0.0246(11) Uani 1 1 d . . .
H18A H 0.5655 0.6445 0.8744 0.029 Uiso 1 1 calc R . .
C19A C 0.5789(3) 0.5285(2) 0.8981(2) 0.0171(9) Uani 1 1 d . . .
C20A C 0.6090(3) 0.5109(2) 0.9592(2) 0.0171(9) Uani 1 1 d . . .
C21A C 0.6754(3) 0.1979(2) 1.0863(3) 0.0192(9) Uani 1 1 d . . .
C22A C 0.6158(3) 0.1867(3) 1.1517(3) 0.0242(10) Uani 1 1 d . . .
H22A H 0.5572 0.2091 1.1572 0.029 Uiso 1 1 calc R . .
C23A C 0.6412(3) 0.1424(3) 1.2102(3) 0.0239(11) Uani 1 1 d . . .
C24A C 0.7280(3) 0.1104(3) 1.2000(3) 0.0240(11) Uani 1 1 d . . .
H24A H 0.7459 0.0802 1.2388 0.029 Uiso 1 1 calc R . .
C25A C 0.7901(3) 0.1212(3) 1.1345(3) 0.0214(10) Uani 1 1 d . . .
C26A C 0.7629(3) 0.1653(3) 1.0784(3) 0.0210(10) Uani 1 1 d . . .
H26A H 0.8036 0.1740 1.0339 0.025 Uiso 1 1 calc R . .
C27A C 0.5727(4) 0.1319(3) 1.2828(3) 0.0312(12) Uani 1 1 d . . .
C28A C 0.6081(5) 0.0817(6) 1.3388(5) 0.085(3) Uani 1 1 d . . .
H28A H 0.6237 0.0306 1.3264 0.127 Uiso 1 1 calc R . .
H28B H 0.5655 0.0888 1.3870 0.127 Uiso 1 1 calc R . .
H28C H 0.6585 0.0925 1.3399 0.127 Uiso 1 1 calc R . .
C29A C 0.5203(4) 0.2086(4) 1.3141(4) 0.0483(17) Uani 1 1 d . . .
H29A H 0.4794 0.2023 1.3617 0.072 Uiso 1 1 calc R . .
H29B H 0.4900 0.2388 1.2802 0.072 Uiso 1 1 calc R . .
H29C H 0.5586 0.2329 1.3201 0.072 Uiso 1 1 calc R . .
C30A C 0.5132(4) 0.0993(4) 1.2671(4) 0.0504(17) Uani 1 1 d . . .
H30A H 0.5436 0.0490 1.2522 0.076 Uiso 1 1 calc R . .
H30B H 0.4920 0.1290 1.2277 0.076 Uiso 1 1 calc R . .
H30C H 0.4654 0.0988 1.3114 0.076 Uiso 1 1 calc R . .
C31A C 0.8844(3) 0.0838(3) 1.1266(3) 0.0322(13) Uani 1 1 d . . .
C32A C 0.9066(4) 0.0941(4) 1.1925(3) 0.0412(16) Uani 1 1 d . . .
H32A H 0.9677 0.0724 1.1844 0.062 Uiso 1 1 calc R . .
H32B H 0.8758 0.0699 1.2362 0.062 Uiso 1 1 calc R . .
H32C H 0.8907 0.1467 1.1996 0.062 Uiso 1 1 calc R . .
C33A C 0.9011(5) -0.0006(4) 1.1253(5) 0.069(3) Uani 1 1 d . . .
H33A H 0.8866 -0.0104 1.0839 0.104 Uiso 1 1 calc R . .
H33B H 0.8661 -0.0184 1.1711 0.104 Uiso 1 1 calc R . .
H33C H 0.9611 -0.0261 1.1199 0.104 Uiso 1 1 calc R . .
C34A C 0.9437(4) 0.1115(6) 1.0557(4) 0.064(2) Uani 1 1 d . . .
H34A H 1.0029 0.0845 1.0521 0.096 Uiso 1 1 calc R . .
H34B H 0.9346 0.1641 1.0576 0.096 Uiso 1 1 calc R . .
H34C H 0.9308 0.1032 1.0128 0.096 Uiso 1 1 calc R . .
C35A C 0.5648(3) 0.1678(3) 0.7761(3) 0.0250(11) Uani 1 1 d . A .
C36A C 0.4902(4) 0.1570(4) 0.7763(4) 0.0506(19) Uani 1 1 d . . .
C37A C 0.4928(4) 0.1027(4) 0.7347(4) 0.0491(18) Uani 1 1 d . A .
H37A H 0.4415 0.0956 0.7350 0.059 Uiso 1 1 calc R . .
C38A C 0.5701(4) 0.0593(3) 0.6930(3) 0.0315(12) Uani 1 1 d . . .
H38A H 0.5719 0.0233 0.6640 0.038 Uiso 1 1 calc R A .
C39A C 0.6429(4) 0.0687(3) 0.6942(3) 0.0406(15) Uani 1 1 d . A .
H39A H 0.6959 0.0386 0.6665 0.049 Uiso 1 1 calc R . .
C40A C 0.6408(4) 0.1221(3) 0.7357(3) 0.0317(12) Uani 1 1 d . . .
H40A H 0.6926 0.1273 0.7362 0.038 Uiso 1 1 calc R A .
C41A C 0.4030(8) 0.1874(7) 0.8398(7) 0.032(3) Uani 0.503(5) 1 d P A 1
C42A C 0.2605(7) 0.1846(7) 0.9030(7) 0.039(3) Uani 0.503(5) 1 d P A 1
H42A H 0.2276 0.2264 0.8777 0.047 Uiso 0.503(5) 1 calc PR A 1
H42B H 0.2651 0.2023 0.9462 0.047 Uiso 0.503(5) 1 calc PR A 1
C43A C 0.2175(10) 0.1207(10) 0.9266(11) 0.071(5) Uani 0.503(5) 1 d P A 1
H43A H 0.2173 0.1016 0.8829 0.106 Uiso 0.503(5) 1 calc PR A 1
H43B H 0.1590 0.1398 0.9578 0.106 Uiso 0.503(5) 1 calc PR A 1
H43C H 0.2493 0.0811 0.9538 0.106 Uiso 0.503(5) 1 calc PR A 1
C44A C 0.4821(3) 0.5461(3) 0.6986(2) 0.0223(10) Uani 1 1 d . . .
C45A C 0.3964(3) 0.5890(3) 0.7156(3) 0.0272(11) Uani 1 1 d . . .
H45A H 0.3590 0.5835 0.7632 0.033 Uiso 1 1 calc R . .
C46A C 0.3655(4) 0.6396(3) 0.6637(3) 0.0286(12) Uani 1 1 d . . .
C47A C 0.4236(4) 0.6468(3) 0.5943(3) 0.0277(11) Uani 1 1 d . . .
H47A H 0.4037 0.6808 0.5583 0.033 Uiso 1 1 calc R . .
C48A C 0.5087(3) 0.6061(3) 0.5764(3) 0.0252(11) Uani 1 1 d . . .
C49A C 0.5366(3) 0.5557(3) 0.6293(3) 0.0254(11) Uani 1 1 d . . .
H49A H 0.5945 0.5271 0.6178 0.030 Uiso 1 1 calc R . .
C50A C 0.2716(4) 0.6844(3) 0.6790(3) 0.0344(13) Uani 1 1 d . . .
C51A C 0.2200(5) 0.6781(7) 0.7602(5) 0.107(5) Uani 1 1 d . . .
H51A H 0.1606 0.7068 0.7668 0.160 Uiso 1 1 calc R . .
H51B H 0.2430 0.6971 0.7903 0.160 Uiso 1 1 calc R . .
H51C H 0.2236 0.6265 0.7753 0.160 Uiso 1 1 calc R . .
C52A C 0.2632(4) 0.7662(4) 0.6573(5) 0.0557(19) Uani 1 1 d . . .
H52A H 0.2908 0.7723 0.6046 0.084 Uiso 1 1 calc R . .
H52B H 0.2903 0.7841 0.6845 0.084 Uiso 1 1 calc R . .
H52C H 0.2030 0.7944 0.6689 0.084 Uiso 1 1 calc R . .
C53A C 0.2333(5) 0.6562(5) 0.6345(6) 0.074(3) Uani 1 1 d . . .
H53A H 0.2659 0.6585 0.5826 0.111 Uiso 1 1 calc R . .
H53B H 0.1745 0.6866 0.6411 0.111 Uiso 1 1 calc R . .
H53C H 0.2346 0.6052 0.6509 0.111 Uiso 1 1 calc R . .
C54A C 0.5713(4) 0.6137(3) 0.4996(3) 0.0313(12) Uani 1 1 d . . .
C55A C 0.6468(4) 0.6317(4) 0.5078(3) 0.0419(15) Uani 1 1 d . . .
H55A H 0.6267 0.6786 0.5308 0.063 Uiso 1 1 calc R . .
H55B H 0.6875 0.6352 0.4594 0.063 Uiso 1 1 calc R . .
H55C H 0.6744 0.5927 0.5384 0.063 Uiso 1 1 calc R . .
C56A C 0.6042(4) 0.5401(3) 0.4622(3) 0.0375(14) Uani 1 1 d . . .
H56A H 0.6487 0.5430 0.4160 0.056 Uiso 1 1 calc R . .
H56B H 0.5574 0.5304 0.4525 0.056 Uiso 1 1 calc R . .
H56C H 0.6275 0.5002 0.4945 0.056 Uiso 1 1 calc R . .
C57A C 0.5300(4) 0.6757(3) 0.4510(3) 0.0397(14) Uani 1 1 d . . .
H57A H 0.5064 0.7217 0.4760 0.060 Uiso 1 1 calc R . .
H57B H 0.4846 0.6634 0.4415 0.060 Uiso 1 1 calc R . .
H57C H 0.5728 0.6814 0.4045 0.060 Uiso 1 1 calc R . .
C58A C 0.6266(3) 0.5682(2) 0.9865(2) 0.0166(9) Uani 1 1 d . . .
C59A C 0.7036(3) 0.5858(3) 0.9684(3) 0.0241(11) Uani 1 1 d . . .
H59A H 0.7549 0.5629 0.9329 0.029 Uiso 1 1 calc R . .
C1B C -0.0791(3) 0.1012(2) 0.4713(2) 0.0169(9) Uani 1 1 d . . .
C2B C -0.0604(3) 0.1388(3) 0.3987(2) 0.0235(11) Uani 1 1 d . . .
H2B H -0.0666 0.1263 0.3559 0.028 Uiso 1 1 calc R . .
C3B C -0.0329(3) 0.1940(3) 0.4038(3) 0.0226(10) Uani 1 1 d . . .
H3B H -0.0153 0.2276 0.3650 0.027 Uiso 1 1 calc R . .
C4B C -0.0346(3) 0.1933(2) 0.4787(2) 0.0188(9) Uani 1 1 d . . .
C5B C -0.0129(3) 0.2435(2) 0.5067(2) 0.0191(10) Uani 1 1 d . . .
C6B C -0.0193(3) 0.2462(3) 0.5806(3) 0.0222(10) Uani 1 1 d . . .
C7B C -0.0019(3) 0.3010(3) 0.6095(3) 0.0281(11) Uani 1 1 d . . .
H7B H 0.0179 0.3405 0.5823 0.034 Uiso 1 1 calc R . .
C8B C -0.0189(4) 0.2863(3) 0.6828(3) 0.0288(12) Uani 1 1 d . . .
H8B H -0.0142 0.3140 0.7166 0.035 Uiso 1 1 calc R . .
C9B C -0.0452(3) 0.2212(3) 0.6997(3) 0.0237(11) Uani 1 1 d . . .
C10B C -0.0683(3) 0.1870(3) 0.7712(3) 0.0241(11) Uani 1 1 d . . .
C11B C -0.0973(3) 0.1252(3) 0.7895(2) 0.0230(10) Uani 1 1 d . . .
C12B C -0.1229(3) 0.0910(3) 0.8628(2) 0.0219(10) Uani 1 1 d . . .
H12B H -0.1246 0.1076 0.9069 0.026 Uiso 1 1 calc R . .
C13B C -0.1433(3) 0.0322(3) 0.8568(2) 0.0208(10) Uani 1 1 d . . .
H13B H -0.1617 -0.0010 0.8957 0.025 Uiso 1 1 calc R . .
C14B C -0.1325(3) 0.0282(3) 0.7798(2) 0.0196(10) Uani 1 1 d . . .
C15B C -0.1479(3) -0.0256(3) 0.7506(2) 0.0190(9) Uani 1 1 d . . .
C16B C -0.1426(3) -0.0271(3) 0.6770(2) 0.0205(10) Uani 1 1 d . . .
C17B C -0.1639(3) -0.0799(3) 0.6482(3) 0.0220(10) Uani 1 1 d . . .
H17B H -0.1806 -0.1211 0.6746 0.026 Uiso 1 1 calc R . .
C18B C -0.1559(3) -0.0604(3) 0.5766(2) 0.0211(10) Uani 1 1 d . . .
H18B H -0.1673 -0.0845 0.5439 0.025 Uiso 1 1 calc R . .
C19B C -0.1269(3) 0.0031(2) 0.5596(2) 0.0181(9) Uani 1 1 d . . .
C20B C -0.1091(3) 0.0408(2) 0.4896(2) 0.0162(9) Uani 1 1 d . . .
C21B C 0.0183(3) 0.3014(3) 0.4536(2) 0.0224(10) Uani 1 1 d . . .
C22B C 0.1038(3) 0.2844(3) 0.4106(3) 0.0269(11) Uani 1 1 d . . .
H22B H 0.1411 0.2367 0.4160 0.032 Uiso 1 1 calc R . .
C23B C 0.1347(3) 0.3361(3) 0.3603(3) 0.0281(11) Uani 1 1 d . . .
C24B C 0.0771(4) 0.4053(3) 0.3531(3) 0.0264(11) Uani 1 1 d . . .
H24B H 0.0972 0.4414 0.3190 0.032 Uiso 1 1 calc R . .
C25B C -0.0088(4) 0.4235(3) 0.3941(3) 0.0265(11) Uani 1 1 d . . .
C26B C -0.0367(3) 0.3709(3) 0.4445(3) 0.0253(11) Uani 1 1 d . . .
H26B H -0.0945 0.3824 0.4735 0.030 Uiso 1 1 calc R . .
C27B C 0.2288(4) 0.3214(3) 0.3151(3) 0.0340(13) Uani 1 1 d . . .
C28B C 0.2373(4) 0.3429(5) 0.2337(4) 0.056(2) Uani 1 1 d . . .
H28D H 0.2076 0.3952 0.2279 0.084 Uiso 1 1 calc R . .
H28E H 0.2123 0.3138 0.2156 0.084 Uiso 1 1 calc R . .
H28F H 0.2974 0.3334 0.2057 0.084 Uiso 1 1 calc R . .
C29B C 0.2660(5) 0.3670(6) 0.3426(5) 0.073(3) Uani 1 1 d . . .
H29D H 0.2308 0.4184 0.3431 0.109 Uiso 1 1 calc R . .
H29E H 0.3235 0.3635 0.3103 0.109 Uiso 1 1 calc R . .
H29F H 0.2681 0.3490 0.3923 0.109 Uiso 1 1 calc R . .
C30B C 0.2797(5) 0.2391(5) 0.3208(7) 0.112(5) Uani 1 1 d . . .
H30D H 0.3388 0.2320 0.2909 0.168 Uiso 1 1 calc R . .
H30E H 0.2550 0.2094 0.3032 0.168 Uiso 1 1 calc R . .
H30F H 0.2773 0.2240 0.3720 0.168 Uiso 1 1 calc R . .
C31B C -0.0720(4) 0.5005(3) 0.3865(3) 0.0310(12) Uani 1 1 d . . .
C32B C -0.0308(4) 0.5490(3) 0.3243(3) 0.0390(14) Uani 1 1 d . . .
H32D H -0.0067 0.5234 0.2787 0.059 Uiso 1 1 calc R . .
H32E H 0.0142 0.5594 0.3364 0.059 Uiso 1 1 calc R . .
H32F H -0.0737 0.5953 0.3182 0.059 Uiso 1 1 calc R . .
C33B C -0.1459(4) 0.4922(3) 0.3679(4) 0.0444(15) Uani 1 1 d . . .
H33D H -0.1877 0.5404 0.3665 0.067 Uiso 1 1 calc R . .
H33E H -0.1724 0.4595 0.4053 0.067 Uiso 1 1 calc R . .
H33F H -0.1254 0.4712 0.3200 0.067 Uiso 1 1 calc R . .
C34B C -0.1042(4) 0.5380(3) 0.4601(3) 0.0397(14) Uani 1 1 d . . .
H34D H -0.1456 0.5860 0.4564 0.060 Uiso 1 1 calc R . .
H34E H -0.0563 0.5446 0.4708 0.060 Uiso 1 1 calc R . .
H34F H -0.1311 0.5070 0.4995 0.060 Uiso 1 1 calc R . .
C35B C -0.0658(3) 0.2245(3) 0.8322(3) 0.0250(11) Uani 1 1 d . A .
C36B C 0.0091(4) 0.2240(5) 0.8425(4) 0.055(2) Uani 1 1 d . . .
C37B C 0.0066(4) 0.2661(4) 0.8971(4) 0.0495(18) Uani 1 1 d . A .
H37B H 0.0578 0.2663 0.9037 0.059 Uiso 1 1 calc R . .
C38B C -0.0705(4) 0.3071(3) 0.9408(3) 0.0318(12) Uani 1 1 d . . .
H38B H -0.0724 0.3359 0.9770 0.038 Uiso 1 1 calc R A .
C39B C -0.1429(4) 0.3057(3) 0.9314(3) 0.0374(14) Uani 1 1 d . A .
H39B H -0.1958 0.3333 0.9618 0.045 Uiso 1 1 calc R . .
C40B C -0.1414(4) 0.2646(3) 0.8782(3) 0.0321(12) Uani 1 1 d . . .
H40B H -0.1933 0.2640 0.8733 0.039 Uiso 1 1 calc R A .
C41B C 0.0913(7) 0.2023(6) 0.7814(6) 0.024(2) Uani 0.503(5) 1 d P A 1
C42B C 0.2298(8) 0.2123(8) 0.7214(7) 0.043(3) Uani 0.503(5) 1 d P A 1
H42C H 0.2247 0.2029 0.6747 0.051 Uiso 0.503(5) 1 calc PR A 1
H42D H 0.2624 0.1658 0.7413 0.051 Uiso 0.503(5) 1 calc PR A 1
C43B C 0.2731(10) 0.2694(8) 0.7091(8) 0.045(3) Uani 0.503(5) 1 d P A 1
H43D H 0.2494 0.3102 0.6778 0.067 Uiso 0.503(5) 1 calc PR A 1
H43E H 0.3338 0.2482 0.6852 0.067 Uiso 0.503(5) 1 calc PR A 1
H43F H 0.2647 0.2875 0.7563 0.067 Uiso 0.503(5) 1 calc PR A 1
C44B C -0.1758(3) -0.0863(3) 0.8019(2) 0.0199(10) Uani 1 1 d . . .
C45B C -0.1167(3) -0.1518(3) 0.8136(3) 0.0250(11) Uani 1 1 d . . .
H45B H -0.0581 -0.1573 0.7909 0.030 Uiso 1 1 calc R . .
C46B C -0.1418(3) -0.2101(3) 0.8580(3) 0.0241(11) Uani 1 1 d . . .
C47B C -0.2278(3) -0.2000(3) 0.8895(3) 0.0241(11) Uani 1 1 d . . .
H47B H -0.2459 -0.2389 0.9199 0.029 Uiso 1 1 calc R . .
C48B C -0.2900(3) -0.1344(3) 0.8784(3) 0.0238(10) Uani 1 1 d . . .
C49B C -0.2627(3) -0.0785(3) 0.8345(2) 0.0215(10) Uani 1 1 d . . .
H49B H -0.3032 -0.0339 0.8261 0.026 Uiso 1 1 calc R . .
C50B C -0.0726(3) -0.2830(3) 0.8680(3) 0.0311(12) Uani 1 1 d . . .
C51B C -0.0208(4) -0.3135(4) 0.7914(4) 0.0482(17) Uani 1 1 d . . .
H51D H 0.0215 -0.3605 0.7968 0.072 Uiso 1 1 calc R . .
H51E H 0.0080 -0.2784 0.7608 0.072 Uiso 1 1 calc R . .
H51F H -0.0591 -0.3208 0.7681 0.072 Uiso 1 1 calc R . .
C52B C -0.0126(5) -0.2668(4) 0.9002(4) 0.0511(17) Uani 1 1 d . . .
H52D H -0.0434 -0.2506 0.9500 0.077 Uiso 1 1 calc R . .
H52E H 0.0097 -0.2280 0.8698 0.077 Uiso 1 1 calc R . .
H52F H 0.0343 -0.3114 0.9017 0.077 Uiso 1 1 calc R . .
C53B C -0.1094(5) -0.3394(4) 0.9169(5) 0.070(3) Uani 1 1 d . . .
H53D H -0.1302 -0.3253 0.9677 0.105 Uiso 1 1 calc R . .
H53E H -0.0657 -0.3871 0.9127 0.105 Uiso 1 1 calc R . .
H53F H -0.1564 -0.3428 0.9024 0.105 Uiso 1 1 calc R . .
C54B C -0.3847(4) -0.1262(3) 0.9162(3) 0.0317(12) Uani 1 1 d . . .
C55B C -0.4016(5) -0.1235(6) 0.9999(4) 0.069(3) Uani 1 1 d . . .
H55D H -0.3855 -0.0825 1.0087 0.103 Uiso 1 1 calc R . .
H55E H -0.3679 -0.1697 1.0182 0.103 Uiso 1 1 calc R . .
H55F H -0.4619 -0.1168 1.0254 0.103 Uiso 1 1 calc R . .
C56B C -0.4441(4) -0.0552(4) 0.8886(6) 0.068(3) Uani 1 1 d . . .
H56D H -0.4316 -0.0554 0.8355 0.102 Uiso 1 1 calc R . .
H56E H -0.4345 -0.0118 0.9002 0.102 Uiso 1 1 calc R . .
H56F H -0.5033 -0.0539 0.9128 0.102 Uiso 1 1 calc R . .
C57B C -0.4062(4) -0.1927(3) 0.9060(4) 0.0394(15) Uani 1 1 d . . .
H57D H -0.4666 -0.1866 0.9306 0.059 Uiso 1 1 calc R . .
H57E H -0.3724 -0.2368 0.9272 0.059 Uiso 1 1 calc R . .
H57F H -0.3935 -0.1979 0.8536 0.059 Uiso 1 1 calc R . .
C58B C -0.1272(3) 0.0132(2) 0.4317(2) 0.0180(9) Uani 1 1 d . . .
C59B C -0.2033(3) 0.0316(3) 0.4145(3) 0.0238(10) Uani 1 1 d . . .
H59B H -0.2544 0.0672 0.4377 0.029 Uiso 1 1 calc R . .
C1S C 0.3184(6) 0.1074(5) 0.5558(5) 0.068(3) Uani 1 1 d . . .
C2S C 0.1819(6) 0.4432(5) 0.8937(5) 0.069(3) Uani 1 1 d . . .
C3S C 0.7368(12) 0.4141(12) 0.7187(10) 0.169(9) Uani 1 1 d . . .
C4S C 0.7626(13) 0.2840(9) 0.5862(12) 0.179(9) Uani 1 1 d . . .
C41T C 0.4104(7) 0.2190(6) 0.7964(6) 0.026(2) Uani 0.497(5) 1 d P A 2
C42T C 0.2710(9) 0.2784(7) 0.7871(8) 0.045(3) Uani 0.497(5) 1 d P A 2
H42E H 0.2760 0.3253 0.7967 0.054 Uiso 0.497(5) 1 calc PR A 2
H42F H 0.2387 0.2580 0.8335 0.054 Uiso 0.497(5) 1 calc PR A 2
C43T C 0.2264(11) 0.2914(9) 0.7314(9) 0.053(4) Uani 0.497(5) 1 d P A 2
H43G H 0.2540 0.3183 0.6882 0.079 Uiso 0.497(5) 1 calc PR A 2
H43H H 0.1672 0.3204 0.7517 0.079 Uiso 0.497(5) 1 calc PR A 2
H43I H 0.2284 0.2442 0.7173 0.079 Uiso 0.497(5) 1 calc PR A 2
C41U C 0.0983(7) 0.1602(7) 0.8120(7) 0.032(3) Uani 0.497(5) 1 d P A 2
C42U C 0.2396(7) 0.0959(7) 0.8153(8) 0.040(3) Uani 0.497(5) 1 d P A 2
H42G H 0.2735 0.1195 0.7724 0.048 Uiso 0.497(5) 1 calc PR A 2
H42H H 0.2336 0.0520 0.7998 0.048 Uiso 0.497(5) 1 calc PR A 2
C43U C 0.2821(12) 0.0744(12) 0.8789(10) 0.075(5) Uani 0.497(5) 1 d P A 2
H43J H 0.2647 0.1170 0.9081 0.113 Uiso 0.497(5) 1 calc PR A 2
H43K H 0.3439 0.0588 0.8578 0.113 Uiso 0.497(5) 1 calc PR A 2
H43L H 0.2640 0.0340 0.9103 0.113 Uiso 0.497(5) 1 calc PR A 2
Cl7 Cl 0.7867(3) 0.4324(3) 0.7697(4) 0.216(4) Uani 1 1 d . . .
Cl8 Cl 0.7679(4) 0.4289(4) 0.6253(3) 0.212(3) Uani 1 1 d . . .
Cl11 Cl 0.7315(4) 0.3753(3) 0.5711(4) 0.211(3) Uani 1 1 d . . .
Cl12 Cl 0.7131(3) 0.2292(4) 0.5670(3) 0.215(4) Uani 1 1 d . . .
Cl1S Cl 0.4080(5) 0.1286(5) 0.5622(4) 0.079(2) Uani 0.559(13) 1 d P B 3
Cl2S Cl 0.3560(4) 0.0693(5) 0.4802(3) 0.0732(17) Uani 0.559(13) 1 d P B 3
Cl3S Cl 0.2485(7) 0.1715(3) 0.5262(5) 0.089(2) Uani 0.559(13) 1 d P B 3
Cl4S Cl 0.0919(5) 0.4367(4) 0.8717(5) 0.080(2) Uani 0.559(13) 1 d P B 3
Cl5S Cl 0.2543(7) 0.4721(5) 0.8280(3) 0.090(3) Uani 0.559(13) 1 d P B 3
Cl6S Cl 0.1442(4) 0.5194(3) 0.9307(5) 0.0715(17) Uani 0.559(13) 1 d P B 3
Cl1T Cl 0.2148(3) 0.1859(3) 0.5633(5) 0.0532(19) Uani 0.441(13) 1 d P B 4
Cl2T Cl 0.3794(6) 0.1488(4) 0.5844(5) 0.0580(19) Uani 0.441(13) 1 d P B 4
Cl3T Cl 0.3818(6) 0.0331(5) 0.4770(4) 0.063(2) Uani 0.441(13) 1 d P B 4
Cl4T Cl 0.2856(3) 0.4353(5) 0.8133(3) 0.0539(18) Uani 0.441(13) 1 d P B 4
Cl5T Cl 0.1188(6) 0.5232(3) 0.9664(5) 0.063(2) Uani 0.441(13) 1 d P B 4
Cl6T Cl 0.1216(6) 0.4153(5) 0.8513(4) 0.0560(19) Uani 0.441(13) 1 d P B 4
N1A N 0.6179(2) 0.3788(2) 0.9775(2) 0.0166(8) Uani 1 1 d . . .
N2A N 0.6042(2) 0.2598(2) 0.9148(2) 0.0185(8) Uani 1 1 d . . .
N3A N 0.5448(3) 0.3625(2) 0.8030(2) 0.0206(9) Uani 1 1 d . . .
N4A N 0.5621(2) 0.4814(2) 0.86392(19) 0.0171(8) Uani 1 1 d . . .
N5A N 0.6928(3) 0.6398(2) 1.0092(2) 0.0252(9) Uani 1 1 d . . .
N6A N 0.6117(3) 0.6537(2) 1.0499(2) 0.0212(9) Uani 1 1 d . . .
H6A H 0.5878 0.6875 1.0822 0.025 Uiso 1 1 calc R . .
N7A N 0.5694(3) 0.6133(2) 1.0384(2) 0.0178(8) Uani 1 1 d . . .
N1B N -0.0623(2) 0.1360(2) 0.5185(2) 0.0164(8) Uani 1 1 d . . .
N2B N -0.0447(3) 0.1970(2) 0.6372(2) 0.0197(8) Uani 1 1 d . . .
N3B N -0.1041(3) 0.0851(2) 0.7398(2) 0.0211(9) Uani 1 1 d . . .
N4B N -0.1187(3) 0.0227(2) 0.6212(2) 0.0183(8) Uani 1 1 d . . .
N5B N -0.1928(3) -0.0091(2) 0.3599(2) 0.0250(9) Uani 1 1 d . . .
N7B N -0.0694(3) -0.0386(2) 0.3870(2) 0.0182(8) Uani 1 1 d . . .
N1S N 0.6604(12) 0.1719(8) 0.5269(9) 0.201(8) Uani 1 1 d . . .
N2S N 0.8380(16) 0.4750(10) 0.8253(9) 0.261(12) Uani 1 1 d . . .
O1 O 0.3876(3) 0.2487(2) 0.8599(2) 0.0426(11) Uani 1 1 d . . .
O2 O 0.3463(6) 0.1502(5) 0.8525(4) 0.041(2) Uani 0.503(5) 1 d P A 1
O3 O 0.1128(3) 0.1402(3) 0.7511(2) 0.0414(11) Uani 1 1 d . . .
O4 O 0.1466(5) 0.2396(4) 0.7730(4) 0.0301(19) Uani 0.503(5) 1 d P A 1
O2T O 0.3540(5) 0.2275(4) 0.7601(4) 0.0326(19) Uani 0.497(5) 1 d P A 2
O4U O 0.1539(5) 0.1490(5) 0.8488(5) 0.039(2) Uani 0.497(5) 1 d P A 2
Zn1 Zn 0.56443(3) 0.37355(3) 0.89956(3) 0.01630(16) Uani 1 1 d . . .
Zn2 Zn -0.06435(3) 0.10048(3) 0.62633(3) 0.01667(16) Uani 1 1 d . . .
Cl9 Cl 0.7582(4) 0.3073(3) 0.7314(3) 0.179(2) Uiso 1 1 d . . .
Cl10 Cl 0.7431(4) 0.2682(3) 0.6924(3) 0.1766(19) Uiso 1 1 d . . .
N6B N -0.1120(3) -0.0502(2) 0.3463(2) 0.0213(9) Uani 1 1 d . . .
H6B H -0.0883 -0.0828 0.3127 0.026 Uiso 1 1 calc R . .
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_3
N1A C1A C20A 124.9(4) .
N1A C1A C2A 109.8(4) .
C20A C1A C2A 125.3(4) .
C3A C2A C1A 107.3(4) .
C3A C2A H2A 126.3 .
C1A C2A H2A 126.3 .
C2A C3A C4A 107.4(4) .
C2A C3A H3A 126.3 .
C4A C3A H3A 126.3 .
N1A C4A C5A 126.1(4) .
N1A C4A C3A 108.8(4) .
C5A C4A C3A 125.0(4) .
C4A C5A C6A 125.0(4) .
C4A C5A C21A 116.4(4) .
C6A C5A C21A 118.5(4) .
N2A C6A C5A 125.5(4) .
N2A C6A C7A 109.9(4) .
C5A C6A C7A 124.6(4) .
C8A C7A C6A 106.7(4) .
C8A C7A H7A 126.7 .
C6A C7A H7A 126.7 .
C7A C8A C9A 108.0(4) .
C7A C8A H8A 126.0 .
C9A C8A H8A 126.0 .
N2A C9A C10A 125.8(4) .
N2A C9A C8A 108.2(4) .
C10A C9A C8A 126.0(4) .
C9A C10A C11A 126.4(4) .
C9A C10A C35A 118.8(4) .
C11A C10A C35A 114.8(4) .
N3A C11A C10A 124.5(5) .
N3A C11A C12A 110.3(4) .
C10A C11A C12A 125.2(5) .
C13A C12A C11A 107.4(4) .
C13A C12A H12A 126.3 .
C11A C12A H12A 126.3 .
C12A C13A C14A 106.3(4) .
C12A C13A H13A 126.8 .
C14A C13A H13A 126.8 .
N3A C14A C15A 125.7(4) .
N3A C14A C13A 109.8(4) .
C15A C14A C13A 124.5(4) .
C14A C15A C16A 125.7(4) .
C14A C15A C44A 117.4(4) .
C16A C15A C44A 116.9(4) .
N4A C16A C15A 125.1(4) .
N4A C16A C17A 109.5(4) .
C15A C16A C17A 125.3(4) .
C18A C17A C16A 107.6(4) .
C18A C17A H17A 126.2 .
C16A C17A H17A 126.2 .
C17A C18A C19A 106.8(4) .
C17A C18A H18A 126.6 .
C19A C18A H18A 126.6 .
N4A C19A C20A 126.3(4) .
N4A C19A C18A 109.1(4) .
C20A C19A C18A 124.6(4) .
C19A C20A C1A 125.7(4) .
C19A C20A C58A 118.4(4) .
C1A C20A C58A 115.8(4) .
C22A C21A C26A 119.7(4) .
C22A C21A C5A 120.3(4) .
C26A C21A C5A 119.9(4) .
C21A C22A C23A 120.7(5) .
C21A C22A H22A 119.6 .
C23A C22A H22A 119.6 .
C24A C23A C22A 117.9(4) .
C24A C23A C27A 122.8(4) .
C22A C23A C27A 119.3(5) .
C23A C24A C25A 122.8(4) .
C23A C24A H24A 118.6 .
C25A C24A H24A 118.6 .
C26A C25A C24A 117.8(5) .
C26A C25A C31A 122.1(4) .
C24A C25A C31A 120.1(4) .
C25A C26A C21A 121.1(4) .
C25A C26A H26A 119.4 .
C21A C26A H26A 119.4 .
C28A C27A C30A 107.2(6) .
C28A C27A C23A 113.6(5) .
C30A C27A C23A 109.1(5) .
C28A C27A C29A 109.9(6) .
C30A C27A C29A 108.1(5) .
C23A C27A C29A 108.8(4) .
C27A C28A H28A 109.5 .
C27A C28A H28B 109.5 .
H28A C28A H28B 109.5 .
C27A C28A H28C 109.5 .
H28A C28A H28C 109.5 .
H28B C28A H28C 109.5 .
C27A C29A H29A 109.5 .
C27A C29A H29B 109.5 .
H29A C29A H29B 109.5 .
C27A C29A H29C 109.5 .
H29A C29A H29C 109.5 .
H29B C29A H29C 109.5 .
C27A C30A H30A 109.5 .
C27A C30A H30B 109.5 .
H30A C30A H30B 109.5 .
C27A C30A H30C 109.5 .
H30A C30A H30C 109.5 .
H30B C30A H30C 109.5 .
C32A C31A C25A 111.5(4) .
C32A C31A C34A 109.3(5) .
C25A C31A C34A 112.6(5) .
C32A C31A C33A 106.0(6) .
C25A C31A C33A 107.5(5) .
C34A C31A C33A 109.7(6) .
C31A C32A H32A 109.5 .
C31A C32A H32B 109.5 .
H32A C32A H32B 109.5 .
C31A C32A H32C 109.5 .
H32A C32A H32C 109.5 .
H32B C32A H32C 109.5 .
C31A C33A H33A 109.5 .
C31A C33A H33B 109.5 .
H33A C33A H33B 109.5 .
C31A C33A H33C 109.5 .
H33A C33A H33C 109.5 .
H33B C33A H33C 109.5 .
C31A C34A H34A 109.5 .
C31A C34A H34B 109.5 .
H34A C34A H34B 109.5 .
C31A C34A H34C 109.5 .
H34A C34A H34C 109.5 .
H34B C34A H34C 109.5 .
C40A C35A C36A 117.8(5) .
C40A C35A C10A 117.9(5) .
C36A C35A C10A 124.2(5) .
C35A C36A C37A 120.4(5) .
C35A C36A C41T 118.1(6) .
C37A C36A C41T 117.6(6) .
C35A C36A C41A 121.0(6) .
C37A C36A C41A 116.3(7) .
C41T C36A C41A 35.6(6) .
C38A C37A C36A 120.2(6) .
C38A C37A H37A 119.9 .
C36A C37A H37A 119.9 .
C39A C38A C37A 119.4(5) .
C39A C38A H38A 120.3 .
C37A C38A H38A 120.3 .
C38A C39A C40A 120.6(5) .
C38A C39A H39A 119.7 .
C40A C39A H39A 119.7 .
C35A C40A C39A 121.5(6) .
C35A C40A H40A 119.3 .
C39A C40A H40A 119.3 .
O1 C41A O2 125.7(10) .
O1 C41A C36A 117.4(9) .
O2 C41A C36A 115.0(8) .
O2 C42A C43A 104.4(10) .
O2 C42A H42A 110.9 .
C43A C42A H42A 110.9 .
O2 C42A H42B 110.9 .
C43A C42A H42B 110.9 .
H42A C42A H42B 108.9 .
C49A C44A C45A 119.0(4) .
C49A C44A C15A 121.3(5) .
C45A C44A C15A 119.7(4) .
C46A C45A C44A 121.1(5) .
C46A C45A H45A 119.5 .
C44A C45A H45A 119.5 .
C45A C46A C47A 117.5(5) .
C45A C46A C50A 122.6(5) .
C47A C46A C50A 119.8(5) .
C48A C47A C46A 122.5(5) .
C48A C47A H47A 118.7 .
C46A C47A H47A 118.7 .
C47A C48A C49A 118.2(5) .
C47A C48A C54A 122.0(5) .
C49A C48A C54A 119.8(5) .
C44A C49A C48A 121.7(5) .
C44A C49A H49A 119.2 .
C48A C49A H49A 119.2 .
C53A C50A C46A 108.7(5) .
C53A C50A C52A 109.3(6) .
C46A C50A C52A 110.3(5) .
C53A C50A C51A 107.9(7) .
C46A C50A C51A 112.8(5) .
C52A C50A C51A 107.8(6) .
C50A C51A H51A 109.5 .
C50A C51A H51B 109.5 .
H51A C51A H51B 109.5 .
C50A C51A H51C 109.5 .
H51A C51A H51C 109.5 .
H51B C51A H51C 109.5 .
C50A C52A H52A 109.5 .
C50A C52A H52B 109.5 .
H52A C52A H52B 109.5 .
C50A C52A H52C 109.5 .
H52A C52A H52C 109.5 .
H52B C52A H52C 109.5 .
C50A C53A H53A 109.5 .
C50A C53A H53B 109.5 .
H53A C53A H53B 109.5 .
C50A C53A H53C 109.5 .
H53A C53A H53C 109.5 .
H53B C53A H53C 109.5 .
C55A C54A C57A 107.9(5) .
C55A C54A C48A 109.1(4) .
C57A C54A C48A 112.0(5) .
C55A C54A C56A 108.8(5) .
C57A C54A C56A 109.6(5) .
C48A C54A C56A 109.4(4) .
C54A C55A H55A 109.5 .
C54A C55A H55B 109.5 .
H55A C55A H55B 109.5 .
C54A C55A H55C 109.5 .
H55A C55A H55C 109.5 .
H55B C55A H55C 109.5 .
C54A C56A H56A 109.5 .
C54A C56A H56B 109.5 .
H56A C56A H56B 109.5 .
C54A C56A H56C 109.5 .
H56A C56A H56C 109.5 .
H56B C56A H56C 109.5 .
C54A C57A H57A 109.5 .
C54A C57A H57B 109.5 .
H57A C57A H57B 109.5 .
C54A C57A H57C 109.5 .
H57A C57A H57C 109.5 .
H57B C57A H57C 109.5 .
N7A C58A C59A 107.0(4) .
N7A C58A C20A 123.8(4) .
C59A C58A C20A 129.1(4) .
N5A C59A C58A 109.3(4) .
N5A C59A H59A 125.3 .
C58A C59A H59A 125.3 .
N1B C1B C20B 125.5(4) .
N1B C1B C2B 108.8(4) .
C20B C1B C2B 125.6(4) .
C3B C2B C1B 107.1(4) .
C3B C2B H2B 126.4 .
C1B C2B H2B 126.4 .
C2B C3B C4B 107.7(4) .
C2B C3B H3B 126.1 .
C4B C3B H3B 126.1 .
N1B C4B C5B 125.2(4) .
N1B C4B C3B 109.4(4) .
C5B C4B C3B 125.4(4) .
C4B C5B C6B 125.9(4) .
C4B C5B C21B 117.1(4) .
C6B C5B C21B 117.0(4) .
N2B C6B C5B 125.6(4) .
N2B C6B C7B 109.0(4) .
C5B C6B C7B 125.4(5) .
C8B C7B C6B 107.4(5) .
C8B C7B H7B 126.3 .
C6B C7B H7B 126.3 .
C7B C8B C9B 107.2(4) .
C7B C8B H8B 126.4 .
C9B C8B H8B 126.4 .
N2B C9B C10B 125.4(5) .
N2B C9B C8B 109.8(4) .
C10B C9B C8B 124.8(4) .
C11B C10B C9B 125.8(4) .
C11B C10B C35B 118.1(4) .
C9B C10B C35B 116.0(4) .
N3B C11B C10B 125.0(4) .
N3B C11B C12B 108.9(4) .
C10B C11B C12B 126.1(4) .
C13B C12B C11B 107.7(4) .
C13B C12B H12B 126.2 .
C11B C12B H12B 126.2 .
C12B C13B C14B 107.4(4) .
C12B C13B H13B 126.3 .
C14B C13B H13B 126.3 .
N3B C14B C15B 125.0(4) .
N3B C14B C13B 109.6(4) .
C15B C14B C13B 125.4(4) .
C14B C15B C16B 125.5(4) .
C14B C15B C44B 118.2(4) .
C16B C15B C44B 116.2(4) .
N4B C16B C15B 125.9(4) .
N4B C16B C17B 108.8(4) .
C15B C16B C17B 125.3(4) .
C18B C17B C16B 107.7(4) .
C18B C17B H17B 126.1 .
C16B C17B H17B 126.1 .
C17B C18B C19B 107.0(4) .
C17B C18B H18B 126.5 .
C19B C18B H18B 126.5 .
N4B C19B C20B 124.7(4) .
N4B C19B C18B 109.9(4) .
C20B C19B C18B 125.4(4) .
C1B C20B C19B 126.5(4) .
C1B C20B C58B 117.6(4) .
C19B C20B C58B 115.9(4) .
C26B C21B C22B 119.4(5) .
C26B C21B C5B 121.1(5) .
C22B C21B C5B 119.5(4) .
C23B C22B C21B 121.1(5) .
C23B C22B H22B 119.5 .
C21B C22B H22B 119.5 .
C22B C23B C24B 117.6(5) .
C22B C23B C27B 122.9(5) .
C24B C23B C27B 119.5(5) .
C25B C24B C23B 122.7(5) .
C25B C24B H24B 118.6 .
C23B C24B H24B 118.6 .
C26B C25B C24B 117.9(5) .
C26B C25B C31B 119.6(5) .
C24B C25B C31B 122.5(5) .
C25B C26B C21B 121.3(5) .
C25B C26B H26B 119.4 .
C21B C26B H26B 119.4 .
C29B C27B C28B 109.1(6) .
C29B C27B C23B 108.4(5) .
C28B C27B C23B 110.3(5) .
C29B C27B C30B 109.6(8) .
C28B C27B C30B 107.3(7) .
C23B C27B C30B 112.0(5) .
C27B C28B H28D 109.5 .
C27B C28B H28E 109.5 .
H28D C28B H28E 109.5 .
C27B C28B H28F 109.5 .
H28D C28B H28F 109.5 .
H28E C28B H28F 109.5 .
C27B C29B H29D 109.5 .
C27B C29B H29E 109.5 .
H29D C29B H29E 109.5 .
C27B C29B H29F 109.5 .
H29D C29B H29F 109.5 .
H29E C29B H29F 109.5 .
C27B C30B H30D 109.5 .
C27B C30B H30E 109.5 .
H30D C30B H30E 109.5 .
C27B C30B H30F 109.5 .
H30D C30B H30F 109.5 .
H30E C30B H30F 109.5 .
C33B C31B C32B 106.9(5) .
C33B C31B C34B 110.1(5) .
C32B C31B C34B 109.9(5) .
C33B C31B C25B 109.5(5) .
C32B C31B C25B 111.7(5) .
C34B C31B C25B 108.8(5) .
C31B C32B H32D 109.5 .
C31B C32B H32E 109.5 .
H32D C32B H32E 109.5 .
C31B C32B H32F 109.5 .
H32D C32B H32F 109.5 .
H32E C32B H32F 109.5 .
C31B C33B H33D 109.5 .
C31B C33B H33E 109.5 .
H33D C33B H33E 109.5 .
C31B C33B H33F 109.5 .
H33D C33B H33F 109.5 .
H33E C33B H33F 109.5 .
C31B C34B H34D 109.5 .
C31B C34B H34E 109.5 .
H34D C34B H34E 109.5 .
C31B C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
C40B C35B C36B 118.1(5) .
C40B C35B C10B 118.6(5) .
C36B C35B C10B 123.2(5) .
C35B C36B C37B 119.9(6) .
C35B C36B C41B 119.6(6) .
C37B C36B C41B 117.0(6) .
C35B C36B C41U 122.4(6) .
C37B C36B C41U 115.4(7) .
C41B C36B C41U 34.0(6) .
C38B C37B C36B 120.2(6) .
C38B C37B H37B 119.9 .
C36B C37B H37B 119.9 .
C39B C38B C37B 119.3(5) .
C39B C38B H38B 120.3 .
C37B C38B H38B 120.3 .
C38B C39B C40B 121.2(5) .
C38B C39B H39B 119.4 .
C40B C39B H39B 119.4 .
C35B C40B C39B 121.3(6) .
C35B C40B H40B 119.4 .
C39B C40B H40B 119.4 .
O3 C41B O4 122.6(9) .
O3 C41B C36B 119.1(9) .
O4 C41B C36B 116.5(8) .
O4 C42B C43B 107.2(10) .
O4 C42B H42C 110.3 .
C43B C42B H42C 110.3 .
O4 C42B H42D 110.3 .
C43B C42B H42D 110.3 .
H42C C42B H42D 108.5 .
C45B C44B C49B 119.4(4) .
C45B C44B C15B 120.6(4) .
C49B C44B C15B 119.9(4) .
C44B C45B C46B 121.3(5) .
C44B C45B H45B 119.3 .
C46B C45B H45B 119.3 .
C47B C46B C45B 117.4(5) .
C47B C46B C50B 123.5(4) .
C45B C46B C50B 119.1(4) .
C46B C47B C48B 123.0(5) .
C46B C47B H47B 118.5 .
C48B C47B H47B 118.5 .
C49B C48B C47B 117.7(5) .
C49B C48B C54B 121.9(5) .
C47B C48B C54B 120.3(5) .
C48B C49B C44B 121.2(5) .
C48B C49B H49B 119.4 .
C44B C49B H49B 119.4 .
C53B C50B C52B 108.9(6) .
C53B C50B C51B 109.6(6) .
C52B C50B C51B 108.2(5) .
C53B C50B C46B 112.5(5) .
C52B C50B C46B 109.3(5) .
C51B C50B C46B 108.3(5) .
C50B C51B H51D 109.5 .
C50B C51B H51E 109.5 .
H51D C51B H51E 109.5 .
C50B C51B H51F 109.5 .
H51D C51B H51F 109.5 .
H51E C51B H51F 109.5 .
C50B C52B H52D 109.5 .
C50B C52B H52E 109.5 .
H52D C52B H52E 109.5 .
C50B C52B H52F 109.5 .
H52D C52B H52F 109.5 .
H52E C52B H52F 109.5 .
C50B C53B H53D 109.5 .
C50B C53B H53E 109.5 .
H53D C53B H53E 109.5 .
C50B C53B H53F 109.5 .
H53D C53B H53F 109.5 .
H53E C53B H53F 109.5 .
C57B C54B C48B 110.6(4) .
C57B C54B C55B 106.8(6) .
C48B C54B C55B 107.5(5) .
C57B C54B C56B 109.5(5) .
C48B C54B C56B 112.9(5) .
C55B C54B C56B 109.2(6) .
C54B C55B H55D 109.5 .
C54B C55B H55E 109.5 .
H55D C55B H55E 109.5 .
C54B C55B H55F 109.5 .
H55D C55B H55F 109.5 .
H55E C55B H55F 109.5 .
C54B C56B H56D 109.5 .
C54B C56B H56E 109.5 .
H56D C56B H56E 109.5 .
C54B C56B H56F 109.5 .
H56D C56B H56F 109.5 .
H56E C56B H56F 109.5 .
C54B C57B H57D 109.5 .
C54B C57B H57E 109.5 .
H57D C57B H57E 109.5 .
C54B C57B H57F 109.5 .
H57D C57B H57F 109.5 .
H57E C57B H57F 109.5 .
N7B C58B C59B 108.0(4) .
N7B C58B C20B 122.9(4) .
C59B C58B C20B 129.1(4) .
N5B C59B C58B 109.4(4) .
N5B C59B H59B 125.3 .
C58B C59B H59B 125.3 .
Cl2S C1S Cl3S 91.4(7) .
Cl2S C1S Cl2T 120.6(7) .
Cl3S C1S Cl2T 108.6(6) .
Cl2S C1S Cl1S 102.0(6) .
Cl3S C1S Cl1S 118.4(6) .
Cl2T C1S Cl1S 19.6(2) .
Cl2S C1S Cl1T 113.5(7) .
Cl3S C1S Cl1T 23.7(3) .
Cl2T C1S Cl1T 102.1(6) .
Cl1S C1S Cl1T 118.2(6) .
Cl2S C1S Cl3T 16.8(4) .
Cl3S C1S Cl3T 107.4(7) .
Cl2T C1S Cl3T 117.6(6) .
Cl1S C1S Cl3T 98.0(6) .
Cl1T C1S Cl3T 128.3(6) .
Cl6S C2S Cl5S 92.0(7) .
Cl6S C2S Cl6T 120.1(7) .
Cl5S C2S Cl6T 107.3(6) .
Cl6S C2S Cl4S 101.9(6) .
Cl5S C2S Cl4S 117.9(6) .
Cl6T C2S Cl4S 19.5(2) .
Cl6S C2S Cl4T 113.8(7) .
Cl5S C2S Cl4T 23.0(3) .
Cl6T C2S Cl4T 100.3(6) .
Cl4S C2S Cl4T 116.6(6) .
Cl6S C2S Cl5T 16.6(4) .
Cl5S C2S Cl5T 107.7(7) .
Cl6T C2S Cl5T 117.8(6) .
Cl4S C2S Cl5T 98.3(6) .
Cl4T C2S Cl5T 128.5(6) .
Cl7 C3S Cl8 121.3(13) .
Cl7 C3S Cl9 104.7(12) .
Cl8 C3S Cl9 102.6(7) .
Cl11 C4S Cl12 121.5(16) .
Cl11 C4S Cl10 104.8(9) .
Cl12 C4S Cl10 104.3(9) .
O1 C41T O2T 121.4(9) .
O1 C41T C36A 118.8(9) .
O2T C41T C36A 117.0(8) .
O2T C42T C43T 108.6(11) .
O2T C42T H42E 110.0 .
C43T C42T H42E 110.0 .
O2T C42T H42F 110.0 .
C43T C42T H42F 110.0 .
H42E C42T H42F 108.3 .
C42T C43T H43G 109.5 .
C42T C43T H43H 109.5 .
H43G C43T H43H 109.5 .
C42T C43T H43I 109.5 .
H43G C43T H43I 109.5 .
H43H C43T H43I 109.5 .
O3 C41U O4U 127.0(10) .
O3 C41U C36B 116.1(9) .
O4U C41U C36B 115.0(8) .
O4U C42U C43U 104.1(11) .
O4U C42U H42G 110.9 .
C43U C42U H42G 110.9 .
O4U C42U H42H 110.9 .
C43U C42U H42H 110.9 .
H42G C42U H42H 109.0 .
C42U C43U H43J 109.5 .
C42U C43U H43K 109.5 .
H43J C43U H43K 109.5 .
C42U C43U H43L 109.5 .
H43J C43U H43L 109.5 .
H43K C43U H43L 109.5 .
C3S Cl7 N2S 168.9(11) .
C3S Cl8 Cl11 115.9(8) .
C4S Cl11 Cl8 114.4(10) .
C4S Cl12 N1S 170.3(9) .
C1A N1A C4A 106.6(4) .
C1A N1A Zn1 126.6(3) .
C4A N1A Zn1 126.2(3) .
C6A N2A C9A 107.2(4) .
C6A N2A Zn1 126.5(3) .
C9A N2A Zn1 125.9(3) .
C11A N3A C14A 106.1(4) .
C11A N3A Zn1 127.1(3) .
C14A N3A Zn1 126.4(3) .
C19A N4A C16A 106.9(4) .
C19A N4A Zn1 125.9(3) .
C16A N4A Zn1 126.8(3) .
C59A N5A N6A 103.2(4) .
N7A N6A N5A 115.8(4) .
N7A N6A H6A 122.1 .
N5A N6A H6A 122.1 .
N6A N7A C58A 104.6(4) .
N6A N7A Zn1 121.6(3) 2_667
C58A N7A Zn1 133.8(3) 2_667
C4B N1B C1B 106.9(4) .
C4B N1B Zn2 126.5(3) .
C1B N1B Zn2 126.2(3) .
C9B N2B C6B 106.6(4) .
C9B N2B Zn2 127.1(3) .
C6B N2B Zn2 126.0(3) .
C14B N3B C11B 106.4(4) .
C14B N3B Zn2 126.7(3) .
C11B N3B Zn2 126.5(3) .
C19B N4B C16B 106.5(4) .
C19B N4B Zn2 126.9(3) .
C16B N4B Zn2 126.0(3) .
N6B N5B C59B 103.0(4) .
N6B N7B C58B 103.8(4) .
N6B N7B Zn2 121.8(3) 2_556
C58B N7B Zn2 134.4(3) 2_556
C41A O1 C41T 43.8(7) .
C41A O2 C42A 115.3(9) .
C41U O3 C41B 42.7(7) .
C41B O4 C42B 116.5(8) .
C41T O2T C42T 117.7(8) .
C41U O4U C42U 114.5(9) .
N1A Zn1 N3A 164.20(16) .
N1A Zn1 N4A 89.60(15) .
N3A Zn1 N4A 88.27(15) .
N1A Zn1 N2A 88.20(15) .
N3A Zn1 N2A 89.18(15) .
N4A Zn1 N2A 162.65(15) .
N1A Zn1 N7A 103.79(15) 2_667
N3A Zn1 N7A 91.97(15) 2_667
N4A Zn1 N7A 101.60(14) 2_667
N2A Zn1 N7A 95.64(15) 2_667
N4B Zn2 N2B 163.82(16) .
N4B Zn2 N3B 88.43(16) .
N2B Zn2 N3B 89.04(15) .
N4B Zn2 N1B 89.00(15) .
N2B Zn2 N1B 88.66(15) .
N3B Zn2 N1B 162.66(15) .
N4B Zn2 N7B 104.20(15) 2_556
N2B Zn2 N7B 91.95(15) 2_556
N3B Zn2 N7B 95.39(15) 2_556
N1B Zn2 N7B 101.86(14) 2_556
Cl10 Cl9 C3S 125.4(7) .
Cl9 Cl10 C4S 124.6(7) .
N5B N6B N7B 115.8(4) .
N5B N6B H6B 122.1 .
N7B N6B H6B 122.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.377(6) .
C1A C20A 1.419(6) .
C1A C2A 1.443(6) .
C2A C3A 1.351(7) .
C2A H2A 0.9500 .
C3A C4A 1.457(7) .
C3A H3A 0.9500 .
C4A N1A 1.386(6) .
C4A C5A 1.386(7) .
C5A C6A 1.406(7) .
C5A C21A 1.512(7) .
C6A N2A 1.377(6) .
C6A C7A 1.441(6) .
C7A C8A 1.352(7) .
C7A H7A 0.9500 .
C8A C9A 1.459(7) .
C8A H8A 0.9500 .
C9A N2A 1.378(6) .
C9A C10A 1.393(7) .
C10A C11A 1.425(7) .
C10A C35A 1.503(6) .
C11A N3A 1.363(6) .
C11A C12A 1.437(7) .
C12A C13A 1.354(7) .
C12A H12A 0.9500 .
C13A C14A 1.448(7) .
C13A H13A 0.9500 .
C14A N3A 1.380(6) .
C14A C15A 1.398(7) .
C15A C16A 1.401(7) .
C15A C44A 1.515(6) .
C16A N4A 1.372(6) .
C16A C17A 1.432(7) .
C17A C18A 1.342(7) .
C17A H17A 0.9500 .
C18A C19A 1.457(6) .
C18A H18A 0.9500 .
C19A N4A 1.362(6) .
C19A C20A 1.404(6) .
C20A C58A 1.458(6) .
C21A C22A 1.387(7) .
C21A C26A 1.417(7) .
C22A C23A 1.411(7) .
C22A H22A 0.9500 .
C23A C24A 1.398(7) .
C23A C27A 1.551(7) .
C24A C25A 1.407(7) .
C24A H24A 0.9500 .
C25A C26A 1.385(7) .
C25A C31A 1.535(7) .
C26A H26A 0.9500 .
C27A C28A 1.490(9) .
C27A C30A 1.512(9) .
C27A C29A 1.558(9) .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A C32A 1.514(8) .
C31A C34A 1.560(9) .
C31A C33A 1.562(10) .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A C40A 1.386(7) .
C35A C36A 1.389(9) .
C36A C37A 1.405(8) .
C36A C41T 1.492(12) .
C36A C41A 1.608(13) .
C37A C38A 1.389(8) .
C37A H37A 0.9500 .
C38A C39A 1.355(9) .
C38A H38A 0.9500 .
C39A C40A 1.391(8) .
C39A H39A 0.9500 .
C40A H40A 0.9500 .
C41A O1 1.221(11) .
C41A O2 1.348(14) .
C42A O2 1.493(13) .
C42A C43A 1.58(2) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A C49A 1.390(7) .
C44A C45A 1.409(7) .
C45A C46A 1.400(7) .
C45A H45A 0.9500 .
C46A C47A 1.410(7) .
C46A C50A 1.538(8) .
C47A C48A 1.390(8) .
C47A H47A 0.9500 .
C48A C49A 1.393(7) .
C48A C54A 1.546(7) .
C49A H49A 0.9500 .
C50A C53A 1.508(9) .
C50A C52A 1.539(9) .
C50A C51A 1.542(9) .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C53A H53A 0.9800 .
C53A H53B 0.9800 .
C53A H53C 0.9800 .
C54A C55A 1.536(9) .
C54A C57A 1.538(8) .
C54A C56A 1.547(8) .
C55A H55A 0.9800 .
C55A H55B 0.9800 .
C55A H55C 0.9800 .
C56A H56A 0.9800 .
C56A H56B 0.9800 .
C56A H56C 0.9800 .
C57A H57A 0.9800 .
C57A H57B 0.9800 .
C57A H57C 0.9800 .
C58A N7A 1.345(6) .
C58A C59A 1.417(7) .
C59A N5A 1.336(6) .
C59A H59A 0.9500 .
C1B N1B 1.373(6) .
C1B C20B 1.381(7) .
C1B C2B 1.463(6) .
C2B C3B 1.335(7) .
C2B H2B 0.9500 .
C3B C4B 1.443(6) .
C3B H3B 0.9500 .
C4B N1B 1.373(6) .
C4B C5B 1.390(7) .
C5B C6B 1.409(7) .
C5B C21B 1.505(7) .
C6B N2B 1.387(6) .
C6B C7B 1.432(7) .
C7B C8B 1.354(7) .
C7B H7B 0.9500 .
C8B C9B 1.432(7) .
C8B H8B 0.9500 .
C9B N2B 1.364(6) .
C9B C10B 1.426(7) .
C10B C11B 1.397(7) .
C10B C35B 1.504(7) .
C11B N3B 1.386(6) .
C11B C12B 1.459(7) .
C12B C13B 1.330(7) .
C12B H12B 0.9500 .
C13B C14B 1.455(6) .
C13B H13B 0.9500 .
C14B N3B 1.374(6) .
C14B C15B 1.397(7) .
C15B C16B 1.403(6) .
C15B C44B 1.510(6) .
C16B N4B 1.378(6) .
C16B C17B 1.439(7) .
C17B C18B 1.350(7) .
C17B H17B 0.9500 .
C18B C19B 1.429(7) .
C18B H18B 0.9500 .
C19B N4B 1.374(6) .
C19B C20B 1.421(6) .
C20B C58B 1.482(6) .
C21B C26B 1.395(7) .
C21B C22B 1.407(7) .
C22B C23B 1.389(7) .
C22B H22B 0.9500 .
C23B C24B 1.404(7) .
C23B C27B 1.542(7) .
C24B C25B 1.402(8) .
C24B H24B 0.9500 .
C25B C26B 1.384(7) .
C25B C31B 1.553(7) .
C26B H26B 0.9500 .
C27B C29B 1.499(9) .
C27B C28B 1.537(9) .
C27B C30B 1.551(9) .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31B C33B 1.518(9) .
C31B C32B 1.534(8) .
C31B C34B 1.552(8) .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B C40B 1.381(7) .
C35B C36B 1.389(9) .
C36B C37B 1.417(8) .
C36B C41B 1.509(11) .
C36B C41U 1.631(13) .
C37B C38B 1.385(8) .
C37B H37B 0.9500 .
C38B C39B 1.349(9) .
C38B H38B 0.9500 .
C39B C40B 1.391(7) .
C39B H39B 0.9500 .
C40B H40B 0.9500 .
C41B O3 1.307(11) .
C41B O4 1.343(13) .
C42B O4 1.449(13) .
C42B C43B 1.480(18) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C44B C45B 1.388(7) .
C44B C49B 1.406(7) .
C45B C46B 1.401(7) .
C45B H45B 0.9500 .
C46B C47B 1.384(7) .
C46B C50B 1.559(7) .
C47B C48B 1.413(7) .
C47B H47B 0.9500 .
C48B C49B 1.374(7) .
C48B C54B 1.539(7) .
C49B H49B 0.9500 .
C50B C53B 1.491(9) .
C50B C52B 1.520(9) .
C50B C51B 1.554(8) .
C51B H51D 0.9800 .
C51B H51E 0.9800 .
C51B H51F 0.9800 .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
C53B H53D 0.9800 .
C53B H53E 0.9800 .
C53B H53F 0.9800 .
C54B C57B 1.512(8) .
C54B C55B 1.556(9) .
C54B C56B 1.563(9) .
C55B H55D 0.9800 .
C55B H55E 0.9800 .
C55B H55F 0.9800 .
C56B H56D 0.9800 .
C56B H56E 0.9800 .
C56B H56F 0.9800 .
C57B H57D 0.9800 .
C57B H57E 0.9800 .
C57B H57F 0.9800 .
C58B N7B 1.345(6) .
C58B C59B 1.401(7) .
C59B N5B 1.348(6) .
C59B H59B 0.9500 .
C1S Cl2S 1.585(12) .
C1S Cl3S 1.613(11) .
C1S Cl2T 1.787(10) .
C1S Cl1S 1.796(11) .
C1S Cl1T 1.923(11) .
C1S Cl3T 2.039(12) .
C2S Cl6S 1.583(12) .
C2S Cl5S 1.644(11) .
C2S Cl6T 1.784(11) .
C2S Cl4S 1.812(11) .
C2S Cl4T 1.939(11) .
C2S Cl5T 2.034(13) .
C3S Cl7 1.663(17) .
C3S Cl8 1.714(19) .
C3S Cl9 1.96(2) .
C4S Cl11 1.672(17) .
C4S Cl12 1.72(2) .
C4S Cl10 1.96(2) .
C41T O1 1.325(11) .
C41T O2T 1.351(13) .
C42T O2T 1.439(14) .
C42T C43T 1.48(2) .
C42T H42E 0.9900 .
C42T H42F 0.9900 .
C43T H43G 0.9800 .
C43T H43H 0.9800 .
C43T H43I 0.9800 .
C41U O3 1.222(12) .
C41U O4U 1.335(14) .
C42U O4U 1.510(13) .
C42U C43U 1.58(2) .
C42U H42G 0.9900 .
C42U H42H 0.9900 .
C43U H43J 0.9800 .
C43U H43K 0.9800 .
C43U H43L 0.9800 .
Cl7 N2S 2.02(2) .
Cl8 Cl11 1.956(10) .
Cl12 N1S 2.03(2) .
N1A Zn1 2.059(4) .
N2A Zn1 2.078(4) .
N3A Zn1 2.069(4) .
N4A Zn1 2.077(4) .
N5A N6A 1.336(6) .
N6A N7A 1.324(6) .
N6A H6A 0.8800 .
N7A Zn1 2.199(4) 2_667
N1B Zn2 2.086(4) .
N2B Zn2 2.059(4) .
N3B Zn2 2.080(4) .
N4B Zn2 2.057(4) .
N5B N6B 1.334(6) .
N7B N6B 1.340(5) .
N7B Zn2 2.199(4) 2_556
Zn1 N7A 2.199(4) 2_667
Zn2 N7B 2.199(4) 2_556
Cl9 Cl10 1.289(7) .
N6B H6B 0.8800 .
