#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/30/4103042.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_4103042
loop_
_publ_author_name
'Yohsuke Yamamoto'
'Yusuke Hirata'
'Megumi Kodama'
'Torahiko Yamaguchi'
'Shiro Matsukawa'
'Kin-ya Akiba'
'Daisuke Hashizume'
'Fujiko Iwasaki'
'Atsuya Muranaka'
'Masanobu Uchiyama'
'Ping Chen'
'Karl M. Kadish'
'Nagao Kobayashi'
_publ_contact_author             'Prof. Yohsuke Yamamoto'
_publ_contact_author_email       yyama@sci.hiroshima-u.ac.jp
_publ_section_title
;
 Synthesis, Reactions, and Electronic Properties of 16 π-Electron
 Octaisobutyltetraphenylporphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12627
_journal_page_last               12638
_journal_paper_doi               10.1021/ja102817a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C78.5 H97 Cl6.5 N4 Zn2'
_chemical_formula_weight         1457.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                99.7682(19)
_cell_angle_beta                 97.5856(19)
_cell_angle_gamma                108.6753(18)
_cell_formula_units_Z            2
_cell_length_a                   14.2691(10)
_cell_length_b                   14.3504(10)
_cell_length_c                   20.8703(14)
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3909.6(5)
_computing_cell_refinement       'Rigaku SCXmini'
_computing_data_collection       'Rigaku SCXmini'
_computing_data_reduction        'Rigaku SCXmini'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1452
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40899
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1533
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         17856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0845
_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)+(0.1140P)²+1.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2569
_reflns_number_gt                8997
_reflns_number_total             17856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102817a_si_006.cif
_cod_data_source_block           OiBTPPZnClZnCl3
_cod_original_formula_sum        'C78.50 H97 Cl6.50 N4 Zn2'
_cod_database_code               4103042
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
C1 C 0.2361(4) -0.1813(4) 0.8053(2) 0.0304(12) Uani 1 1 d . . .
C2 C 0.2346(4) -0.2269(4) 0.8633(3) 0.0319(12) Uani 1 1 d . B .
C3 C 0.1579(4) -0.2104(4) 0.8915(3) 0.0333(12) Uani 1 1 d . . .
C4 C 0.1118(4) -0.1575(4) 0.8493(2) 0.0327(12) Uani 1 1 d . . .
C5 C 0.0280(4) -0.1335(4) 0.8471(2) 0.0358(13) Uani 1 1 d . . .
C6 C 0.0042(4) -0.0760(4) 0.7985(3) 0.0330(12) Uani 1 1 d . . .
C7 C -0.0913(4) -0.1036(4) 0.7508(3) 0.0337(12) Uani 1 1 d . . .
C8 C -0.0767(4) -0.0318(4) 0.7146(3) 0.0349(13) Uani 1 1 d . . .
C9 C 0.0256(4) 0.0420(4) 0.7427(2) 0.0303(12) Uani 1 1 d . . .
C10 C 0.0750(4) 0.1331(4) 0.7301(3) 0.0332(12) Uani 1 1 d . . .
C11 C 0.1841(4) 0.1854(4) 0.7540(2) 0.0304(12) Uani 1 1 d . . .
C12 C 0.2404(4) 0.2927(4) 0.7774(2) 0.0321(12) Uani 1 1 d . . .
C13 C 0.3398(4) 0.3047(4) 0.7846(2) 0.0324(12) Uani 1 1 d . . .
C14 C 0.3439(4) 0.2034(4) 0.7652(2) 0.0301(12) Uani 1 1 d . . .
C15 C 0.4181(4) 0.1653(4) 0.7541(2) 0.0314(12) Uani 1 1 d . . .
C16 C 0.3932(4) 0.0565(4) 0.7316(2) 0.0303(12) Uani 1 1 d . . .
C17 C 0.4170(4) 0.0069(4) 0.6717(2) 0.0312(12) Uani 1 1 d . . .
C18 C 0.3814(4) -0.0935(4) 0.6693(3) 0.0332(12) Uani 1 1 d . . .
C19 C 0.3381(4) -0.1044(4) 0.7292(2) 0.0310(12) Uani 1 1 d . . .
C20 C 0.2959(4) -0.1873(4) 0.7533(2) 0.0301(11) Uani 1 1 d . . .
C21 C 0.3073(4) -0.2750(5) 0.8864(3) 0.0443(15) Uani 1 1 d . . .
H1 H 0.3278 -0.3063 0.8472 0.053 Uiso 0.50 1 calc PR A 1
H2 H 0.2720 -0.3298 0.9072 0.053 Uiso 0.50 1 calc PR A 1
H3 H 0.2921 -0.3403 0.8550 0.053 Uiso 0.50 1 calc PR A 2
H4 H 0.2969 -0.2893 0.9302 0.053 Uiso 0.50 1 calc PR A 2
C22 C 0.4248(10) -0.2071(12) 0.8929(7) 0.049(3) Uani 0.50 1 d P B 2
H5 H 0.4310 -0.2017 0.8464 0.058 Uiso 0.50 1 calc PR B 2
C23 C 0.4007(10) -0.2052(11) 0.9349(9) 0.059(4) Uani 0.50 1 d P B 1
H6 H 0.3738 -0.1872 0.9753 0.070 Uiso 0.50 1 calc PR B 1
C24 C 0.4551(7) -0.1140(8) 0.9259(8) 0.176(7) Uani 1 1 d . . .
H7 H 0.5108 -0.0792 0.9641 0.264 Uiso 0.50 1 calc PR B 1
H8 H 0.4116 -0.0738 0.9214 0.264 Uiso 0.50 1 calc PR B 1
H9 H 0.4825 -0.1230 0.8855 0.264 Uiso 0.50 1 calc PR B 1
H10 H 0.4203 -0.0768 0.9027 0.264 Uiso 0.50 1 calc PR B 2
H11 H 0.5281 -0.0829 0.9294 0.264 Uiso 0.50 1 calc PR B 2
H12 H 0.4399 -0.1122 0.9704 0.264 Uiso 0.50 1 calc PR B 2
C25 C 0.4610(15) -0.2687(19) 0.9563(13) 0.123(9) Uani 0.50 1 d P B 1
H13 H 0.4148 -0.3326 0.9621 0.184 Uiso 0.50 1 calc PR B 1
H14 H 0.5081 -0.2319 0.9984 0.184 Uiso 0.50 1 calc PR B 1
H15 H 0.4989 -0.2826 0.9223 0.184 Uiso 0.50 1 calc PR B 1
C26 C 0.4901(15) -0.2638(17) 0.9105(10) 0.080(6) Uani 0.50 1 d P B 2
H16 H 0.4614 -0.3330 0.8835 0.120 Uiso 0.50 1 calc PR B 2
H17 H 0.4951 -0.2652 0.9576 0.120 Uiso 0.50 1 calc PR B 2
H18 H 0.5576 -0.2309 0.9022 0.120 Uiso 0.50 1 calc PR B 2
C27 C 0.1317(4) -0.2351(5) 0.9551(3) 0.0470(16) Uani 1 1 d . . .
H19 H 0.1744 -0.2720 0.9714 0.056 Uiso 1 1 calc R . .
H20 H 0.0606 -0.2813 0.9458 0.056 Uiso 1 1 calc R . .
C28 C 0.1444(5) -0.1440(5) 1.0113(3) 0.0509(17) Uani 1 1 d . . .
H21 H 0.1135 -0.0991 0.9917 0.061 Uiso 1 1 calc R . .
C29 C 0.0889(5) -0.1780(6) 1.0651(3) 0.069(2) Uani 1 1 d . . .
H22 H 0.1028 -0.2368 1.0758 0.103 Uiso 1 1 calc R . .
H23 H 0.0161 -0.1962 1.0493 0.103 Uiso 1 1 calc R . .
H24 H 0.1118 -0.1229 1.1048 0.103 Uiso 1 1 calc R . .
C30 C 0.2550(5) -0.0832(6) 1.0393(3) 0.0618(19) Uani 1 1 d . . .
H25 H 0.2612 -0.0303 1.0779 0.093 Uiso 1 1 calc R . .
H26 H 0.2858 -0.0520 1.0054 0.093 Uiso 1 1 calc R . .
H27 H 0.2896 -0.1278 1.0529 0.093 Uiso 1 1 calc R . .
C31 C -0.1811(4) -0.1979(4) 0.7402(3) 0.0437(15) Uani 1 1 d . . .
H28 H -0.1570 -0.2510 0.7528 0.052 Uiso 1 1 calc R . .
H29 H -0.2108 -0.2201 0.6922 0.052 Uiso 1 1 calc R . .
C32 C -0.2653(4) -0.1923(5) 0.7776(3) 0.0555(18) Uani 1 1 d . . .
H30 H -0.2348 -0.1692 0.8261 0.067 Uiso 1 1 calc R . .
C33 C -0.3427(5) -0.2996(6) 0.7659(4) 0.081(3) Uani 1 1 d . . .
H31 H -0.3937 -0.2990 0.7930 0.121 Uiso 1 1 calc R . .
H32 H -0.3082 -0.3449 0.7783 0.121 Uiso 1 1 calc R . .
H33 H -0.3755 -0.3233 0.7189 0.121 Uiso 1 1 calc R . .
C34 C -0.3125(5) -0.1183(6) 0.7591(4) 0.065(2) Uani 1 1 d . . .
H34 H -0.3451 -0.1405 0.7121 0.097 Uiso 1 1 calc R . .
H35 H -0.2601 -0.0515 0.7670 0.097 Uiso 1 1 calc R . .
H36 H -0.3629 -0.1148 0.7862 0.097 Uiso 1 1 calc R . .
C35 C -0.1424(4) -0.0364(4) 0.6508(3) 0.0381(13) Uani 1 1 d . . .
H37 H -0.1585 0.0263 0.6547 0.046 Uiso 1 1 calc R . .
H38 H -0.2067 -0.0938 0.6433 0.046 Uiso 1 1 calc R . .
C36 C -0.0920(5) -0.0485(4) 0.5909(3) 0.0414(14) Uani 1 1 d . . .
H39 H -0.0232 0.0045 0.6014 0.050 Uiso 1 1 calc R . .
C37 C -0.0814(6) -0.1503(5) 0.5750(3) 0.067(2) Uani 1 1 d . . .
H40 H -0.0400 -0.1590 0.6134 0.101 Uiso 1 1 calc R . .
H41 H -0.0489 -0.1551 0.5367 0.101 Uiso 1 1 calc R . .
H42 H -0.1483 -0.2031 0.5647 0.101 Uiso 1 1 calc R . .
C38 C -0.1546(6) -0.0322(6) 0.5305(3) 0.065(2) Uani 1 1 d . . .
H43 H -0.1224 -0.0392 0.4922 0.097 Uiso 1 1 calc R . .
H44 H -0.1583 0.0356 0.5408 0.097 Uiso 1 1 calc R . .
H45 H -0.2229 -0.0827 0.5203 0.097 Uiso 1 1 calc R . .
C39 C 0.3676(4) -0.1769(4) 0.6117(3) 0.0339(12) Uani 1 1 d . . .
H46 H 0.3982 -0.2245 0.6266 0.041 Uiso 1 1 calc R . .
H47 H 0.4033 -0.1487 0.5779 0.041 Uiso 1 1 calc R . .
C40 C 0.2559(4) -0.2342(4) 0.5803(3) 0.0354(13) Uani 1 1 d . . .
H48 H 0.2203 -0.2566 0.6162 0.042 Uiso 1 1 calc R . .
C41 C 0.2072(5) -0.1666(5) 0.5506(3) 0.0543(17) Uani 1 1 d . . .
H49 H 0.2183 -0.1057 0.5844 0.081 Uiso 1 1 calc R . .
H50 H 0.1346 -0.2033 0.5351 0.081 Uiso 1 1 calc R . .
H51 H 0.2376 -0.1475 0.5131 0.081 Uiso 1 1 calc R . .
C42 C 0.2443(5) -0.3280(5) 0.5292(3) 0.0540(17) Uani 1 1 d . . .
H52 H 0.1726 -0.3643 0.5097 0.081 Uiso 1 1 calc R . .
H53 H 0.2720 -0.3719 0.5506 0.081 Uiso 1 1 calc R . .
H54 H 0.2808 -0.3083 0.4942 0.081 Uiso 1 1 calc R . .
C43 C 0.4597(4) 0.0601(4) 0.6198(3) 0.0355(13) Uani 1 1 d . . .
H55 H 0.4405 0.1208 0.6216 0.043 Uiso 1 1 calc R . .
H56 H 0.4272 0.0147 0.5756 0.043 Uiso 1 1 calc R . .
C44 C 0.5740(4) 0.0926(4) 0.6259(3) 0.0383(13) Uani 1 1 d . . .
H57 H 0.6076 0.1312 0.6723 0.046 Uiso 1 1 calc R . .
C45 C 0.6056(5) 0.1602(5) 0.5786(3) 0.0569(18) Uani 1 1 d . . .
H58 H 0.5748 0.1221 0.5329 0.085 Uiso 1 1 calc R . .
H59 H 0.6793 0.1844 0.5839 0.085 Uiso 1 1 calc R . .
H60 H 0.5832 0.2180 0.5882 0.085 Uiso 1 1 calc R . .
C46 C 0.6061(5) -0.0001(6) 0.6101(4) 0.0636(19) Uani 1 1 d . . .
H61 H 0.5828 -0.0449 0.6397 0.095 Uiso 1 1 calc R . .
H62 H 0.6798 0.0220 0.6165 0.095 Uiso 1 1 calc R . .
H63 H 0.5761 -0.0364 0.5639 0.095 Uiso 1 1 calc R . .
C47 C 0.4269(4) 0.4006(4) 0.8103(3) 0.0383(13) Uani 1 1 d . . .
H64 H 0.4010 0.4570 0.8179 0.046 Uiso 1 1 calc R . .
H65 H 0.4683 0.4114 0.7759 0.046 Uiso 1 1 calc R . .
C48 C 0.4942(5) 0.4047(5) 0.8740(3) 0.0569(18) Uani 1 1 d . . .
H66 H 0.5192 0.3471 0.8649 0.068 Uiso 1 1 calc R . .
C49 C 0.4422(6) 0.3923(6) 0.9305(4) 0.085(3) Uani 1 1 d . . .
H67 H 0.4126 0.4450 0.9392 0.128 Uiso 1 1 calc R . .
H68 H 0.4910 0.3980 0.9701 0.128 Uiso 1 1 calc R . .
H69 H 0.3887 0.3258 0.9198 0.128 Uiso 1 1 calc R . .
C50 C 0.5874(5) 0.5020(5) 0.8927(3) 0.068(2) Uani 1 1 d . . .
H70 H 0.5659 0.5607 0.9001 0.101 Uiso 1 1 calc R . .
H71 H 0.6250 0.5050 0.8566 0.101 Uiso 1 1 calc R . .
H72 H 0.6308 0.5023 0.9333 0.101 Uiso 1 1 calc R . .
C51 C 0.1939(4) 0.3729(4) 0.7912(3) 0.0368(13) Uani 1 1 d . . .
H73 H 0.1546 0.3749 0.7490 0.044 Uiso 1 1 calc R . .
H74 H 0.2487 0.4393 0.8079 0.044 Uiso 1 1 calc R . .
C52 C 0.1247(5) 0.3570(5) 0.8415(3) 0.0546(17) Uani 1 1 d . . .
H75 H 0.0738 0.2870 0.8267 0.065 Uiso 1 1 calc R . .
C53 C 0.1804(7) 0.3677(8) 0.9084(4) 0.096(3) Uani 1 1 d . . .
H76 H 0.2084 0.3136 0.9082 0.144 Uiso 1 1 calc R . .
H77 H 0.1346 0.3635 0.9397 0.144 Uiso 1 1 calc R . .
H78 H 0.2355 0.4333 0.9219 0.144 Uiso 1 1 calc R . .
C54 C 0.0677(6) 0.4325(6) 0.8418(4) 0.072(2) Uani 1 1 d . . .
H79 H 0.0215 0.4213 0.8728 0.107 Uiso 1 1 calc R . .
H80 H 0.0292 0.4223 0.7971 0.107 Uiso 1 1 calc R . .
H81 H 0.1165 0.5017 0.8558 0.107 Uiso 1 1 calc R . .
C55 C -0.0503(4) -0.1686(4) 0.8871(2) 0.0344(13) Uani 1 1 d . . .
C56 C -0.0985(4) -0.2696(4) 0.8830(3) 0.0393(13) Uani 1 1 d . . .
H82 H -0.0818 -0.3186 0.8547 0.047 Uiso 1 1 calc R . .
C57 C -0.1730(4) -0.3004(5) 0.9209(3) 0.0468(16) Uani 1 1 d . . .
H83 H -0.2070 -0.3701 0.9183 0.056 Uiso 1 1 calc R . .
C58 C -0.1954(4) -0.2289(5) 0.9615(3) 0.0512(17) Uani 1 1 d . . .
H84 H -0.2446 -0.2495 0.9877 0.061 Uiso 1 1 calc R . .
C59 C -0.1491(4) -0.1288(5) 0.9651(3) 0.0496(16) Uani 1 1 d . . .
H85 H -0.1661 -0.0803 0.9936 0.059 Uiso 1 1 calc R . .
C60 C -0.0766(4) -0.0976(5) 0.9272(3) 0.0416(14) Uani 1 1 d . . .
H86 H -0.0452 -0.0278 0.9288 0.050 Uiso 1 1 calc R . .
C61 C 0.0257(4) 0.1863(4) 0.6887(3) 0.0367(13) Uani 1 1 d . . .
C62 C -0.0600(4) 0.2060(5) 0.7023(3) 0.0471(15) Uani 1 1 d . . .
H87 H -0.0911 0.1818 0.7367 0.057 Uiso 1 1 calc R . .
C63 C -0.0997(5) 0.2613(5) 0.6654(4) 0.0579(18) Uani 1 1 d . . .
H88 H -0.1575 0.2757 0.6750 0.069 Uiso 1 1 calc R . .
C64 C -0.0565(6) 0.2951(5) 0.6152(3) 0.061(2) Uani 1 1 d . . .
H89 H -0.0848 0.3321 0.5898 0.073 Uiso 1 1 calc R . .
C65 C 0.0287(5) 0.2757(4) 0.6012(3) 0.0504(16) Uani 1 1 d . . .
H90 H 0.0585 0.2990 0.5661 0.060 Uiso 1 1 calc R . .
C66 C 0.0704(4) 0.2222(4) 0.6384(3) 0.0386(13) Uani 1 1 d . . .
H91 H 0.1296 0.2101 0.6295 0.046 Uiso 1 1 calc R . .
C67 C 0.5277(4) 0.2254(4) 0.7641(2) 0.0314(12) Uani 1 1 d . . .
C68 C 0.5645(4) 0.3027(4) 0.7310(3) 0.0363(13) Uani 1 1 d . . .
H92 H 0.5191 0.3191 0.7012 0.044 Uiso 1 1 calc R . .
C69 C 0.6668(4) 0.3546(5) 0.7418(3) 0.0475(15) Uani 1 1 d . . .
H93 H 0.6916 0.4066 0.7191 0.057 Uiso 1 1 calc R . .
C70 C 0.7328(5) 0.3323(6) 0.7846(3) 0.0617(19) Uani 1 1 d . . .
H94 H 0.8030 0.3705 0.7931 0.074 Uiso 1 1 calc R . .
C71 C 0.6971(5) 0.2536(6) 0.8158(3) 0.0598(19) Uani 1 1 d . . .
H95 H 0.7431 0.2365 0.8447 0.072 Uiso 1 1 calc R . .
C72 C 0.5949(4) 0.2001(5) 0.8048(3) 0.0443(14) Uani 1 1 d . . .
H96 H 0.5709 0.1454 0.8255 0.053 Uiso 1 1 calc R . .
C73 C 0.2963(4) -0.2894(4) 0.7273(3) 0.0316(12) Uani 1 1 d . . .
C74 C 0.2038(4) -0.3689(4) 0.7088(3) 0.0399(14) Uani 1 1 d . . .
H97 H 0.1434 -0.3571 0.7147 0.048 Uiso 1 1 calc R . .
C75 C 0.2007(5) -0.4639(4) 0.6822(3) 0.0437(15) Uani 1 1 d . . .
H98 H 0.1370 -0.5171 0.6684 0.052 Uiso 1 1 calc R . .
C76 C 0.2868(5) -0.4851(5) 0.6746(3) 0.0467(15) Uani 1 1 d . . .
H99 H 0.2832 -0.5517 0.6563 0.056 Uiso 1 1 calc R . .
C77 C 0.3786(5) -0.4064(5) 0.6946(3) 0.0469(15) Uani 1 1 d . . .
H100 H 0.4391 -0.4193 0.6906 0.056 Uiso 1 1 calc R . .
C78 C 0.3835(4) -0.3084(4) 0.7206(3) 0.0400(14) Uani 1 1 d . . .
H101 H 0.4470 -0.2549 0.7336 0.048 Uiso 1 1 calc R . .
C79 C 0.1338(7) 0.4136(8) 0.4025(6) 0.109(4) Uani 1 1 d . . .
H102 H 0.1916 0.4535 0.4394 0.131 Uiso 1 1 calc R . .
H103 H 0.1316 0.3428 0.3946 0.131 Uiso 1 1 calc R . .
C80 C 0.1530(8) 0.4489(12) 0.3463(6) 0.160(6) Uani 1 1 d . . .
H104 H 0.1987 0.4160 0.3291 0.192 Uiso 1 1 calc R . .
H105 H 0.1946 0.5212 0.3631 0.192 Uiso 1 1 calc R . .
C81 C 0.0294(11) 0.4718(11) 0.0166(8) 0.070(4) Uani 0.50 1 d P . .
H106 H 0.0282 0.4122 -0.0158 0.084 Uiso 0.50 1 calc PR . .
H107 H -0.0010 0.4484 0.0536 0.084 Uiso 0.50 1 calc PR . .
N1 N 0.1693(3) -0.1362(3) 0.7996(2) 0.0312(10) Uani 1 1 d . . .
N2 N 0.0727(3) 0.0054(3) 0.7918(2) 0.0327(10) Uani 1 1 d . . .
N3 N 0.2442(3) 0.1325(3) 0.7488(2) 0.0312(10) Uani 1 1 d . . .
N4 N 0.3443(3) -0.0091(3) 0.7632(2) 0.0298(10) Uani 1 1 d . . .
Zn1 Zn 0.22734(4) 0.02192(5) 0.80617(3) 0.03084(18) Uani 1 1 d . . .
Zn2 Zn 0.42878(5) 0.36089(6) 0.54341(3) 0.0472(2) Uani 1 1 d . . .
Cl1 Cl 0.29679(11) 0.09719(12) 0.91190(7) 0.0461(4) Uani 1 1 d . . .
Cl2 Cl 0.33031(12) 0.27477(13) 0.60216(8) 0.0459(4) Uani 0.90 1 d P . .
Cl3 Cl 0.58684(15) 0.44814(17) 0.60249(11) 0.0763(7) Uani 0.90 1 d P . .
Cl4 Cl 0.4259(2) 0.29386(16) 0.43845(10) 0.0657(6) Uani 0.80 1 d P . .
Cl5 Cl 0.3887(4) 0.4852(4) 0.5303(2) 0.0666(12) Uani 0.40 1 d P . .
Cl6 Cl 0.02277(16) 0.41658(19) 0.42906(11) 0.0911(7) Uani 1 1 d . . .
Cl7 Cl 0.07442(17) 0.44530(19) 0.27961(12) 0.0903(7) Uani 1 1 d . . .
Cl8 Cl 0.1556(3) 0.5567(3) 0.0470(2) 0.0824(12) Uani 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N1 C1 C2 112.4(4) .
N1 C1 C20 119.2(4) .
C2 C1 C20 128.2(5) .
C3 C2 C1 105.8(4) .
C3 C2 C21 129.2(5) .
C1 C2 C21 125.0(5) .
C2 C3 C4 106.5(4) .
C2 C3 C27 126.3(5) .
C4 C3 C27 127.1(5) .
C5 C4 N1 118.1(4) .
C5 C4 C3 133.5(5) .
N1 C4 C3 108.3(4) .
C4 C5 C6 119.9(4) .
C4 C5 C55 124.3(5) .
C6 C5 C55 115.6(5) .
N2 C6 C7 112.4(4) .
N2 C6 C5 120.7(5) .
C7 C6 C5 126.9(5) .
C8 C7 C6 106.0(5) .
C8 C7 C31 127.6(5) .
C6 C7 C31 126.0(5) .
C7 C8 C9 106.4(4) .
C7 C8 C35 126.9(5) .
C9 C8 C35 125.8(5) .
C10 C9 N2 120.1(4) .
C10 C9 C8 131.4(5) .
N2 C9 C8 108.5(4) .
C9 C10 C11 122.0(4) .
C9 C10 C61 123.8(5) .
C11 C10 C61 114.1(4) .
N3 C11 C12 111.9(5) .
N3 C11 C10 118.6(5) .
C12 C11 C10 129.1(5) .
C13 C12 C11 106.9(5) .
C13 C12 C51 128.1(5) .
C11 C12 C51 124.9(5) .
C12 C13 C14 106.2(5) .
C12 C13 C47 126.9(5) .
C14 C13 C47 126.8(5) .
C15 C14 N3 115.9(5) .
C15 C14 C13 135.2(5) .
N3 C14 C13 108.6(4) .
C14 C15 C16 120.1(5) .
C14 C15 C67 125.7(5) .
C16 C15 C67 114.1(4) .
N4 C16 C15 122.9(5) .
N4 C16 C17 111.7(5) .
C15 C16 C17 125.4(4) .
C18 C17 C16 106.5(4) .
C18 C17 C43 128.5(5) .
C16 C17 C43 124.5(5) .
C17 C18 C19 105.9(5) .
C17 C18 C39 127.0(5) .
C19 C18 C39 125.8(5) .
C20 C19 N4 119.9(4) .
C20 C19 C18 131.3(5) .
N4 C19 C18 108.8(4) .
C19 C20 C1 120.0(5) .
C19 C20 C73 125.1(5) .
C1 C20 C73 114.6(4) .
C2 C21 C23 115.3(7) .
C2 C21 C22 114.2(6) .
C23 C21 C22 36.5(7) .
C2 C21 H1 108.5 .
C23 C21 H1 108.5 .
C22 C21 H1 75.1 .
C2 C21 H2 108.5 .
C23 C21 H2 108.5 .
C22 C21 H2 133.9 .
H1 C21 H2 107.5 .
C2 C21 H3 108.7 .
C23 C21 H3 132.6 .
C22 C21 H3 108.7 .
H1 C21 H3 37.9 .
H2 C21 H3 71.8 .
C2 C21 H4 108.7 .
C23 C21 H4 74.5 .
C22 C21 H4 108.7 .
H1 C21 H4 136.5 .
H2 C21 H4 38.3 .
H3 C21 H4 107.6 .
C24 C22 C26 115.1(14) .
C24 C22 C21 117.3(11) .
C26 C22 C21 110.3(13) .
C24 C22 H5 104.2 .
C26 C22 H5 104.2 .
C21 C22 H5 104.2 .
C24 C23 C21 122.4(13) .
C24 C23 C25 115.9(14) .
C21 C23 C25 107.5(13) .
C24 C23 H6 102.7 .
C21 C23 H6 102.7 .
C25 C23 H6 102.7 .
C22 C24 C23 43.5(8) .
C22 C24 H7 128.7 .
C23 C24 H7 109.5 .
C22 C24 H8 120.2 .
C23 C24 H8 109.5 .
H7 C24 H8 109.5 .
C22 C24 H9 66.2 .
C23 C24 H9 109.5 .
H7 C24 H9 109.5 .
H8 C24 H9 109.5 .
C22 C24 H10 109.5 .
C23 C24 H10 119.0 .
H7 C24 H10 121.2 .
H8 C24 H10 25.0 .
H9 C24 H10 84.5 .
C22 C24 H11 109.5 .
C23 C24 H11 130.0 .
H7 C24 H11 47.8 .
H8 C24 H11 120.0 .
H9 C24 H11 62.0 .
H10 C24 H11 109.5 .
C22 C24 H12 109.5 .
C23 C24 H12 66.3 .
H7 C24 H12 61.8 .
H8 C24 H12 84.5 .
H9 C24 H12 165.8 .
H10 C24 H12 109.5 .
H11 C24 H12 109.5 .
C23 C25 H13 109.5 .
C23 C25 H14 109.5 .
H13 C25 H14 109.5 .
C23 C25 H15 109.5 .
H13 C25 H15 109.5 .
H14 C25 H15 109.5 .
C22 C26 H16 109.5 .
C22 C26 H17 109.5 .
H16 C26 H17 109.5 .
C22 C26 H18 109.5 .
H16 C26 H18 109.5 .
H17 C26 H18 109.5 .
C3 C27 C28 115.8(5) .
C3 C27 H19 108.3 .
C28 C27 H19 108.3 .
C3 C27 H20 108.3 .
C28 C27 H20 108.3 .
H19 C27 H20 107.4 .
C30 C28 C29 111.5(5) .
C30 C28 C27 111.0(5) .
C29 C28 C27 111.0(6) .
C30 C28 H21 107.7 .
C29 C28 H21 107.7 .
C27 C28 H21 107.7 .
C28 C29 H22 109.5 .
C28 C29 H23 109.5 .
H22 C29 H23 109.5 .
C28 C29 H24 109.5 .
H22 C29 H24 109.5 .
H23 C29 H24 109.5 .
C28 C30 H25 109.5 .
C28 C30 H26 109.5 .
H25 C30 H26 109.5 .
C28 C30 H27 109.5 .
H25 C30 H27 109.5 .
H26 C30 H27 109.5 .
C7 C31 C32 117.3(5) .
C7 C31 H28 108.0 .
C32 C31 H28 108.0 .
C7 C31 H29 108.0 .
C32 C31 H29 108.0 .
H28 C31 H29 107.2 .
C34 C32 C31 112.8(5) .
C34 C32 C33 112.6(6) .
C31 C32 C33 108.0(6) .
C34 C32 H30 107.7 .
C31 C32 H30 107.7 .
C33 C32 H30 107.7 .
C32 C33 H31 109.5 .
C32 C33 H32 109.5 .
H31 C33 H32 109.5 .
C32 C33 H33 109.5 .
H31 C33 H33 109.5 .
H32 C33 H33 109.5 .
C32 C34 H34 109.5 .
C32 C34 H35 109.5 .
H34 C34 H35 109.5 .
C32 C34 H36 109.5 .
H34 C34 H36 109.5 .
H35 C34 H36 109.5 .
C8 C35 C36 112.5(5) .
C8 C35 H37 109.1 .
C36 C35 H37 109.1 .
C8 C35 H38 109.1 .
C36 C35 H38 109.1 .
H37 C35 H38 107.8 .
C37 C36 C35 111.9(5) .
C37 C36 C38 110.3(5) .
C35 C36 C38 109.0(5) .
C37 C36 H39 108.5 .
C35 C36 H39 108.5 .
C38 C36 H39 108.5 .
C36 C37 H40 109.5 .
C36 C37 H41 109.5 .
H40 C37 H41 109.5 .
C36 C37 H42 109.5 .
H40 C37 H42 109.5 .
H41 C37 H42 109.5 .
C36 C38 H43 109.5 .
C36 C38 H44 109.5 .
H43 C38 H44 109.5 .
C36 C38 H45 109.5 .
H43 C38 H45 109.5 .
H44 C38 H45 109.5 .
C18 C39 C40 111.9(4) .
C18 C39 H46 109.2 .
C40 C39 H46 109.2 .
C18 C39 H47 109.2 .
C40 C39 H47 109.2 .
H46 C39 H47 107.9 .
C42 C40 C41 111.6(5) .
C42 C40 C39 110.2(5) .
C41 C40 C39 111.5(5) .
C42 C40 H48 107.8 .
C41 C40 H48 107.8 .
C39 C40 H48 107.8 .
C40 C41 H49 109.5 .
C40 C41 H50 109.5 .
H49 C41 H50 109.5 .
C40 C41 H51 109.5 .
H49 C41 H51 109.5 .
H50 C41 H51 109.5 .
C40 C42 H52 109.5 .
C40 C42 H53 109.5 .
H52 C42 H53 109.5 .
C40 C42 H54 109.5 .
H52 C42 H54 109.5 .
H53 C42 H54 109.5 .
C17 C43 C44 116.1(4) .
C17 C43 H55 108.3 .
C44 C43 H55 108.3 .
C17 C43 H56 108.3 .
C44 C43 H56 108.3 .
H55 C43 H56 107.4 .
C45 C44 C43 109.0(5) .
C45 C44 C46 110.0(5) .
C43 C44 C46 110.7(5) .
C45 C44 H57 109.1 .
C43 C44 H57 109.1 .
C46 C44 H57 109.1 .
C44 C45 H58 109.5 .
C44 C45 H59 109.5 .
H58 C45 H59 109.5 .
C44 C45 H60 109.5 .
H58 C45 H60 109.5 .
H59 C45 H60 109.5 .
C44 C46 H61 109.5 .
C44 C46 H62 109.5 .
H61 C46 H62 109.5 .
C44 C46 H63 109.5 .
H61 C46 H63 109.5 .
H62 C46 H63 109.5 .
C13 C47 C48 114.7(5) .
C13 C47 H64 108.6 .
C48 C47 H64 108.6 .
C13 C47 H65 108.6 .
C48 C47 H65 108.6 .
H64 C47 H65 107.6 .
C49 C48 C47 114.4(6) .
C49 C48 C50 110.7(6) .
C47 C48 C50 110.7(6) .
C49 C48 H66 106.9 .
C47 C48 H66 106.9 .
C50 C48 H66 106.9 .
C48 C49 H67 109.5 .
C48 C49 H68 109.5 .
H67 C49 H68 109.5 .
C48 C49 H69 109.5 .
H67 C49 H69 109.5 .
H68 C49 H69 109.5 .
C48 C50 H70 109.5 .
C48 C50 H71 109.5 .
H70 C50 H71 109.5 .
C48 C50 H72 109.5 .
H70 C50 H72 109.5 .
H71 C50 H72 109.5 .
C12 C51 C52 114.2(5) .
C12 C51 H73 108.7 .
C52 C51 H73 108.7 .
C12 C51 H74 108.7 .
C52 C51 H74 108.7 .
H73 C51 H74 107.6 .
C53 C52 C51 112.2(6) .
C53 C52 C54 110.9(6) .
C51 C52 C54 108.9(5) .
C53 C52 H75 108.2 .
C51 C52 H75 108.2 .
C54 C52 H75 108.2 .
C52 C53 H76 109.5 .
C52 C53 H77 109.5 .
H76 C53 H77 109.5 .
C52 C53 H78 109.5 .
H76 C53 H78 109.5 .
H77 C53 H78 109.5 .
C52 C54 H79 109.5 .
C52 C54 H80 109.5 .
H79 C54 H80 109.5 .
C52 C54 H81 109.5 .
H79 C54 H81 109.5 .
H80 C54 H81 109.5 .
C56 C55 C60 119.9(5) .
C56 C55 C5 121.1(5) .
C60 C55 C5 119.0(5) .
C55 C56 C57 119.7(6) .
C55 C56 H82 120.1 .
C57 C56 H82 120.1 .
C58 C57 C56 119.2(6) .
C58 C57 H83 120.4 .
C56 C57 H83 120.4 .
C59 C58 C57 121.4(6) .
C59 C58 H84 119.3 .
C57 C58 H84 119.3 .
C58 C59 C60 119.9(6) .
C58 C59 H85 120.1 .
C60 C59 H85 120.1 .
C55 C60 C59 119.8(6) .
C55 C60 H86 120.1 .
C59 C60 H86 120.1 .
C66 C61 C62 119.6(5) .
C66 C61 C10 118.8(5) .
C62 C61 C10 121.4(5) .
C63 C62 C61 119.6(6) .
C63 C62 H87 120.2 .
C61 C62 H87 120.2 .
C64 C63 C62 120.6(6) .
C64 C63 H88 119.7 .
C62 C63 H88 119.7 .
C63 C64 C65 120.2(6) .
C63 C64 H89 119.9 .
C65 C64 H89 119.9 .
C66 C65 C64 120.0(6) .
C66 C65 H90 120.0 .
C64 C65 H90 120.0 .
C65 C66 C61 120.0(6) .
C65 C66 H91 120.0 .
C61 C66 H91 120.0 .
C72 C67 C68 119.2(5) .
C72 C67 C15 118.3(5) .
C68 C67 C15 122.5(5) .
C69 C68 C67 119.7(5) .
C69 C68 H92 120.2 .
C67 C68 H92 120.2 .
C70 C69 C68 120.9(6) .
C70 C69 H93 119.6 .
C68 C69 H93 119.6 .
C69 C70 C71 119.7(6) .
C69 C70 H94 120.2 .
C71 C70 H94 120.2 .
C72 C71 C70 120.0(6) .
C72 C71 H95 120.0 .
C70 C71 H95 120.0 .
C67 C72 C71 120.4(6) .
C67 C72 H96 119.8 .
C71 C72 H96 119.8 .
C78 C73 C74 119.5(5) .
C78 C73 C20 122.7(5) .
C74 C73 C20 117.8(5) .
C75 C74 C73 119.6(5) .
C75 C74 H97 120.2 .
C73 C74 H97 120.2 .
C74 C75 C76 122.2(6) .
C74 C75 H98 118.9 .
C76 C75 H98 118.9 .
C75 C76 C77 118.0(6) .
C75 C76 H99 121.0 .
C77 C76 H99 121.0 .
C76 C77 C78 120.8(6) .
C76 C77 H100 119.6 .
C78 C77 H100 119.6 .
C73 C78 C77 119.9(5) .
C73 C78 H101 120.1 .
C77 C78 H101 120.1 .
C80 C79 Cl6 117.3(7) .
C80 C79 H102 108.0 .
Cl6 C79 H102 108.0 .
C80 C79 H103 108.0 .
Cl6 C79 H103 108.0 .
H102 C79 H103 107.2 .
C79 C80 Cl7 130.3(9) .
C79 C80 H104 104.7 .
Cl7 C80 H104 104.7 .
C79 C80 H105 104.7 .
Cl7 C80 H105 104.7 .
H104 C80 H105 105.7 .
C81 C81 Cl8 107.5(13) 2_565
C81 C81 H106 110.2 2_565
Cl8 C81 H106 110.2 .
C81 C81 H107 110.2 2_565
Cl8 C81 H107 110.2 .
H106 C81 H107 108.5 .
C1 N1 C4 106.6(4) .
C1 N1 Zn1 116.4(3) .
C4 N1 Zn1 110.2(3) .
C6 N2 C9 106.4(4) .
C6 N2 Zn1 121.5(4) .
C9 N2 Zn1 123.3(3) .
C11 N3 C14 106.3(4) .
C11 N3 Zn1 116.1(3) .
C14 N3 Zn1 111.0(3) .
C16 N4 C19 106.9(4) .
C16 N4 Zn1 116.7(3) .
C19 N4 Zn1 124.8(3) .
N2 Zn1 N3 86.35(16) .
N2 Zn1 N1 83.03(16) .
N3 Zn1 N1 142.92(16) .
N2 Zn1 N4 146.38(17) .
N3 Zn1 N4 84.94(16) .
N1 Zn1 N4 84.61(16) .
N2 Zn1 Cl1 107.82(12) .
N3 Zn1 Cl1 109.40(13) .
N1 Zn1 Cl1 107.68(12) .
N4 Zn1 Cl1 105.71(12) .
Cl5 Zn2 Cl2 109.62(13) .
Cl5 Zn2 Cl4 99.84(14) .
Cl2 Zn2 Cl4 121.24(8) .
Cl5 Zn2 Cl3 97.21(16) .
Cl2 Zn2 Cl3 112.25(7) .
Cl4 Zn2 Cl3 112.93(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.315(6) .
C1 C2 1.469(7) .
C1 C20 1.474(7) .
C2 C3 1.375(7) .
C2 C21 1.491(7) .
C3 C4 1.477(7) .
C3 C27 1.494(7) .
C4 C5 1.343(7) .
C4 N1 1.420(6) .
C5 C6 1.484(7) .
C5 C55 1.492(7) .
C6 N2 1.304(6) .
C6 C7 1.472(7) .
C7 C8 1.357(7) .
C7 C31 1.495(7) .
C8 C9 1.472(7) .
C8 C35 1.503(7) .
C9 C10 1.361(7) .
C9 N2 1.417(6) .
C10 C11 1.468(7) .
C10 C61 1.493(7) .
C11 N3 1.317(6) .
C11 C12 1.450(7) .
C12 C13 1.357(7) .
C12 C51 1.508(7) .
C13 C14 1.465(7) .
C13 C47 1.485(7) .
C14 C15 1.366(7) .
C14 N3 1.415(6) .
C15 C16 1.461(7) .
C15 C67 1.490(7) .
C16 N4 1.312(6) .
C16 C17 1.466(7) .
C17 C18 1.356(7) .
C17 C43 1.511(7) .
C18 C19 1.476(7) .
C18 C39 1.488(7) .
C19 C20 1.362(7) .
C19 N4 1.398(6) .
C20 C73 1.477(7) .
C21 C23 1.500(16) .
C21 C22 1.621(16) .
C21 H1 0.9900 .
C21 H2 0.9900 .
C21 H3 0.9900 .
C21 H4 0.9900 .
C22 C24 1.298(17) .
C22 C26 1.47(2) .
C22 H5 1.0000 .
C23 C24 1.350(18) .
C23 C25 1.52(2) .
C23 H6 1.0000 .
C24 H7 0.9800 .
C24 H8 0.9800 .
C24 H9 0.9800 .
C24 H10 0.9800 .
C24 H11 0.9800 .
C24 H12 0.9800 .
C25 H13 0.9800 .
C25 H14 0.9800 .
C25 H15 0.9800 .
C26 H16 0.9800 .
C26 H17 0.9800 .
C26 H18 0.9800 .
C27 C28 1.546(9) .
C27 H19 0.9900 .
C27 H20 0.9900 .
C28 C30 1.515(9) .
C28 C29 1.516(8) .
C28 H21 1.0000 .
C29 H22 0.9800 .
C29 H23 0.9800 .
C29 H24 0.9800 .
C30 H25 0.9800 .
C30 H26 0.9800 .
C30 H27 0.9800 .
C31 C32 1.533(8) .
C31 H28 0.9900 .
C31 H29 0.9900 .
C32 C34 1.501(9) .
C32 C33 1.536(9) .
C32 H30 1.0000 .
C33 H31 0.9800 .
C33 H32 0.9800 .
C33 H33 0.9800 .
C34 H34 0.9800 .
C34 H35 0.9800 .
C34 H36 0.9800 .
C35 C36 1.534(8) .
C35 H37 0.9900 .
C35 H38 0.9900 .
C36 C37 1.502(8) .
C36 C38 1.541(8) .
C36 H39 1.0000 .
C37 H40 0.9800 .
C37 H41 0.9800 .
C37 H42 0.9800 .
C38 H43 0.9800 .
C38 H44 0.9800 .
C38 H45 0.9800 .
C39 C40 1.533(7) .
C39 H46 0.9900 .
C39 H47 0.9900 .
C40 C42 1.517(8) .
C40 C41 1.526(8) .
C40 H48 1.0000 .
C41 H49 0.9800 .
C41 H50 0.9800 .
C41 H51 0.9800 .
C42 H52 0.9800 .
C42 H53 0.9800 .
C42 H54 0.9800 .
C43 C44 1.527(7) .
C43 H55 0.9900 .
C43 H56 0.9900 .
C44 C45 1.511(8) .
C44 C46 1.539(8) .
C44 H57 1.0000 .
C45 H58 0.9800 .
C45 H59 0.9800 .
C45 H60 0.9800 .
C46 H61 0.9800 .
C46 H62 0.9800 .
C46 H63 0.9800 .
C47 C48 1.513(8) .
C47 H64 0.9900 .
C47 H65 0.9900 .
C48 C49 1.481(10) .
C48 C50 1.536(9) .
C48 H66 1.0000 .
C49 H67 0.9800 .
C49 H68 0.9800 .
C49 H69 0.9800 .
C50 H70 0.9800 .
C50 H71 0.9800 .
C50 H72 0.9800 .
C51 C52 1.529(8) .
C51 H73 0.9900 .
C51 H74 0.9900 .
C52 C53 1.471(10) .
C52 C54 1.549(9) .
C52 H75 1.0000 .
C53 H76 0.9800 .
C53 H77 0.9800 .
C53 H78 0.9800 .
C54 H79 0.9800 .
C54 H80 0.9800 .
C54 H81 0.9800 .
C55 C56 1.374(7) .
C55 C60 1.384(8) .
C56 C57 1.412(7) .
C56 H82 0.9500 .
C57 C58 1.364(9) .
C57 H83 0.9500 .
C58 C59 1.359(9) .
C58 H84 0.9500 .
C59 C60 1.393(7) .
C59 H85 0.9500 .
C60 H86 0.9500 .
C61 C66 1.387(7) .
C61 C62 1.395(8) .
C62 C63 1.388(8) .
C62 H87 0.9500 .
C63 C64 1.365(10) .
C63 H88 0.9500 .
C64 C65 1.388(10) .
C64 H89 0.9500 .
C65 C66 1.385(8) .
C65 H90 0.9500 .
C66 H91 0.9500 .
C67 C72 1.373(7) .
C67 C68 1.403(7) .
C68 C69 1.376(8) .
C68 H92 0.9500 .
C69 C70 1.363(9) .
C69 H93 0.9500 .
C70 C71 1.388(9) .
C70 H94 0.9500 .
C71 C72 1.380(8) .
C71 H95 0.9500 .
C72 H96 0.9500 .
C73 C78 1.377(7) .
C73 C74 1.394(7) .
C74 C75 1.366(8) .
C74 H97 0.9500 .
C75 C76 1.379(8) .
C75 H98 0.9500 .
C76 C77 1.383(8) .
C76 H99 0.9500 .
C77 C78 1.395(8) .
C77 H100 0.9500 .
C78 H101 0.9500 .
C79 C80 1.381(13) .
C79 Cl6 1.756(8) .
C79 H102 0.9900 .
C79 H103 0.9900 .
C80 Cl7 1.650(11) .
C80 H104 0.9900 .
C80 H105 0.9900 .
C81 C81 1.52(3) 2_565
C81 Cl8 1.778(16) .
C81 H106 0.9900 .
C81 H107 0.9900 .
N1 Zn1 2.125(4) .
N2 Zn1 2.117(4) .
N3 Zn1 2.119(4) .
N4 Zn1 2.127(4) .
Zn1 Cl1 2.2239(15) .
Zn2 Cl5 2.089(4) .
Zn2 Cl2 2.2051(16) .
Zn2 Cl4 2.228(2) .
Zn2 Cl3 2.260(2) .
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
N1 C1 C2 C3 2.7(6)
C20 C1 C2 C3 -172.5(5)
N1 C1 C2 C21 -174.2(5)
C20 C1 C2 C21 10.7(9)
C1 C2 C3 C4 1.6(6)
C21 C2 C3 C4 178.3(5)
C1 C2 C3 C27 -174.5(5)
C21 C2 C3 C27 2.1(10)
C2 C3 C4 C5 170.3(6)
C27 C3 C4 C5 -13.6(10)
C2 C3 C4 N1 -5.1(6)
C27 C3 C4 N1 171.0(5)
N1 C4 C5 C6 -6.7(8)
C3 C4 C5 C6 178.2(6)
N1 C4 C5 C55 167.6(5)
C3 C4 C5 C55 -7.4(10)
C4 C5 C6 N2 -48.5(8)
C55 C5 C6 N2 136.7(5)
C4 C5 C6 C7 127.5(6)
C55 C5 C6 C7 -47.4(8)
N2 C6 C7 C8 -0.7(6)
C5 C6 C7 C8 -177.0(5)
N2 C6 C7 C31 173.2(5)
C5 C6 C7 C31 -3.1(9)
C6 C7 C8 C9 -3.0(6)
C31 C7 C8 C9 -176.8(5)
C6 C7 C8 C35 166.3(5)
C31 C7 C8 C35 -7.4(9)
C7 C8 C9 C10 -172.6(6)
C35 C8 C9 C10 17.9(9)
C7 C8 C9 N2 5.6(6)
C35 C8 C9 N2 -163.9(5)
N2 C9 C10 C11 14.6(8)
C8 C9 C10 C11 -167.3(5)
N2 C9 C10 C61 -168.5(5)
C8 C9 C10 C61 9.6(9)
C9 C10 C11 N3 43.4(7)
C61 C10 C11 N3 -133.8(5)
C9 C10 C11 C12 -144.1(5)
C61 C10 C11 C12 38.8(7)
N3 C11 C12 C13 1.9(6)
C10 C11 C12 C13 -171.1(5)
N3 C11 C12 C51 -177.5(4)
C10 C11 C12 C51 9.6(8)
C11 C12 C13 C14 0.1(5)
C51 C12 C13 C14 179.5(5)
C11 C12 C13 C47 -177.0(5)
C51 C12 C13 C47 2.3(8)
C12 C13 C14 C15 170.9(5)
C47 C13 C14 C15 -11.9(9)
C12 C13 C14 N3 -2.0(5)
C47 C13 C14 N3 175.2(5)
N3 C14 C15 C16 -4.6(7)
C13 C14 C15 C16 -177.1(5)
N3 C14 C15 C67 176.7(4)
C13 C14 C15 C67 4.2(9)
C14 C15 C16 N4 -54.4(7)
C67 C15 C16 N4 124.4(5)
C14 C15 C16 C17 124.4(5)
C67 C15 C16 C17 -56.8(6)
N4 C16 C17 C18 -1.3(6)
C15 C16 C17 C18 179.8(5)
N4 C16 C17 C43 171.1(5)
C15 C16 C17 C43 -7.8(8)
C16 C17 C18 C19 -1.5(5)
C43 C17 C18 C19 -173.5(5)
C16 C17 C18 C39 166.2(5)
C43 C17 C18 C39 -5.8(9)
C17 C18 C19 C20 -177.1(5)
C39 C18 C19 C20 15.0(9)
C17 C18 C19 N4 3.6(6)
C39 C18 C19 N4 -164.2(5)
N4 C19 C20 C1 14.2(7)
C18 C19 C20 C1 -165.0(5)
N4 C19 C20 C73 -171.9(4)
C18 C19 C20 C73 9.0(9)
N1 C1 C20 C19 45.1(7)
C2 C1 C20 C19 -140.1(5)
N1 C1 C20 C73 -129.5(5)
C2 C1 C20 C73 45.4(7)
C3 C2 C21 C23 -86.7(10)
C1 C2 C21 C23 89.4(10)
C3 C2 C21 C22 -126.9(8)
C1 C2 C21 C22 49.1(9)
C2 C21 C22 C24 50.4(15)
C23 C21 C22 C24 -50.0(14)
C2 C21 C22 C26 -175.3(11)
C23 C21 C22 C26 84.3(16)
C2 C21 C23 C24 -46.2(19)
C22 C21 C23 C24 50.8(16)
C2 C21 C23 C25 175.9(14)
C22 C21 C23 C25 -87.0(19)
C26 C22 C24 C23 -84.9(17)
C21 C22 C24 C23 47.3(12)
C21 C23 C24 C22 -56.6(16)
C25 C23 C24 C22 78.1(19)
C2 C3 C27 C28 116.0(6)
C4 C3 C27 C28 -59.3(8)
C3 C27 C28 C30 -71.6(6)
C3 C27 C28 C29 163.8(5)
C8 C7 C31 C32 -92.0(7)
C6 C7 C31 C32 95.4(7)
C7 C31 C32 C34 61.5(7)
C7 C31 C32 C33 -173.4(5)
C7 C8 C35 C36 -109.5(6)
C9 C8 C35 C36 57.9(7)
C8 C35 C36 C37 68.4(7)
C8 C35 C36 C38 -169.3(5)
C17 C18 C39 C40 -107.8(6)
C19 C18 C39 C40 57.6(7)
C18 C39 C40 C42 -171.2(4)
C18 C39 C40 C41 64.3(6)
C18 C17 C43 C44 -92.2(7)
C16 C17 C43 C44 97.1(6)
C17 C43 C44 C45 -169.9(5)
C17 C43 C44 C46 69.0(6)
C12 C13 C47 C48 116.6(6)
C14 C13 C47 C48 -60.0(7)
C13 C47 C48 C49 -59.8(8)
C13 C47 C48 C50 174.3(5)
C13 C12 C51 C52 -122.5(6)
C11 C12 C51 C52 56.7(7)
C12 C51 C52 C53 66.7(8)
C12 C51 C52 C54 -170.1(5)
C4 C5 C55 C56 -56.9(8)
C6 C5 C55 C56 117.7(6)
C4 C5 C55 C60 125.2(6)
C6 C5 C55 C60 -60.3(7)
C60 C55 C56 C57 -1.5(8)
C5 C55 C56 C57 -179.4(5)
C55 C56 C57 C58 -0.4(9)
C56 C57 C58 C59 1.3(9)
C57 C58 C59 C60 -0.3(9)
C56 C55 C60 C59 2.4(8)
C5 C55 C60 C59 -179.6(5)
C58 C59 C60 C55 -1.6(9)
C9 C10 C61 C66 -130.1(6)
C11 C10 C61 C66 47.0(7)
C9 C10 C61 C62 54.1(8)
C11 C10 C61 C62 -128.8(6)
C66 C61 C62 C63 0.1(9)
C10 C61 C62 C63 175.8(5)
C61 C62 C63 C64 1.0(10)
C62 C63 C64 C65 -0.8(10)
C63 C64 C65 C66 -0.3(10)
C64 C65 C66 C61 1.4(9)
C62 C61 C66 C65 -1.3(8)
C10 C61 C66 C65 -177.1(5)
C14 C15 C67 C72 124.8(6)
C16 C15 C67 C72 -53.9(6)
C14 C15 C67 C68 -58.7(7)
C16 C15 C67 C68 122.6(5)
C72 C67 C68 C69 -2.7(8)
C15 C67 C68 C69 -179.2(5)
C67 C68 C69 C70 -0.4(9)
C68 C69 C70 C71 2.6(10)
C69 C70 C71 C72 -1.8(11)
C68 C67 C72 C71 3.5(9)
C15 C67 C72 C71 -179.9(6)
C70 C71 C72 C67 -1.3(10)
C19 C20 C73 C78 54.1(7)
C1 C20 C73 C78 -131.6(5)
C19 C20 C73 C74 -125.8(6)
C1 C20 C73 C74 48.5(6)
C78 C73 C74 C75 -2.3(8)
C20 C73 C74 C75 177.6(5)
C73 C74 C75 C76 2.1(8)
C74 C75 C76 C77 -0.5(9)
C75 C76 C77 C78 -1.0(9)
C74 C73 C78 C77 0.9(8)
C20 C73 C78 C77 -179.0(5)
C76 C77 C78 C73 0.7(9)
Cl6 C79 C80 Cl7 -32(2)
C2 C1 N1 C4 -5.8(6)
C20 C1 N1 C4 169.8(5)
C2 C1 N1 Zn1 117.7(4)
C20 C1 N1 Zn1 -66.7(6)
C5 C4 N1 C1 -169.6(5)
C3 C4 N1 C1 6.6(6)
C5 C4 N1 Zn1 63.2(6)
C3 C4 N1 Zn1 -120.6(4)
C7 C6 N2 C9 4.2(6)
C5 C6 N2 C9 -179.3(5)
C7 C6 N2 Zn1 -144.2(4)
C5 C6 N2 Zn1 32.3(7)
C10 C9 N2 C6 172.5(5)
C8 C9 N2 C6 -6.0(6)
C10 C9 N2 Zn1 -39.9(6)
C8 C9 N2 Zn1 141.7(4)
C12 C11 N3 C14 -3.1(5)
C10 C11 N3 C14 170.7(4)
C12 C11 N3 Zn1 120.9(4)
C10 C11 N3 Zn1 -65.3(5)
C15 C14 N3 C11 -171.3(4)
C13 C14 N3 C11 3.1(5)
C15 C14 N3 Zn1 61.6(5)
C13 C14 N3 Zn1 -124.0(3)
C15 C16 N4 C19 -177.5(4)
C17 C16 N4 C19 3.6(5)
C15 C16 N4 Zn1 37.4(6)
C17 C16 N4 Zn1 -141.6(3)
C20 C19 N4 C16 176.2(5)
C18 C19 N4 C16 -4.4(5)
C20 C19 N4 Zn1 -42.2(6)
C18 C19 N4 Zn1 137.1(4)
C6 N2 Zn1 N3 159.0(4)
C9 N2 Zn1 N3 16.0(4)
C6 N2 Zn1 N1 14.6(4)
C9 N2 Zn1 N1 -128.4(4)
C6 N2 Zn1 N4 83.8(5)
C9 N2 Zn1 N4 -59.2(5)
C6 N2 Zn1 Cl1 -91.8(4)
C9 N2 Zn1 Cl1 125.2(4)
C11 N3 Zn1 N2 32.3(4)
C14 N3 Zn1 N2 153.8(4)
C11 N3 Zn1 N1 105.7(4)
C14 N3 Zn1 N1 -132.8(3)
C11 N3 Zn1 N4 179.8(4)
C14 N3 Zn1 N4 -58.7(3)
C11 N3 Zn1 Cl1 -75.3(4)
C14 N3 Zn1 Cl1 46.2(4)
C1 N1 Zn1 N2 180.0(4)
C4 N1 Zn1 N2 -58.4(3)
C1 N1 Zn1 N3 105.5(4)
C4 N1 Zn1 N3 -132.9(3)
C1 N1 Zn1 N4 31.3(4)
C4 N1 Zn1 N4 152.9(3)
C1 N1 Zn1 Cl1 -73.5(4)
C4 N1 Zn1 Cl1 48.1(3)
C16 N4 Zn1 N2 88.0(5)
C19 N4 Zn1 N2 -50.3(5)
C16 N4 Zn1 N3 12.4(4)
C19 N4 Zn1 N3 -125.9(4)
C16 N4 Zn1 N1 156.7(4)
C19 N4 Zn1 N1 18.5(4)
C16 N4 Zn1 Cl1 -96.4(4)
C19 N4 Zn1 Cl1 125.4(4)
