#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006578.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_7006578
loop_
_publ_author_name
'Christensen, Aase'
'Mayer, Christoph'
'Jensen, Frank'
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 Controlled formation and topologies of thiophenolate-based
 macrocycles: rings, cylinders and bowls.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              108
_journal_page_last               120
_journal_paper_doi               10.1039/b512068c
_journal_year                    2006
_chemical_formula_moiety
;
C91 H114 N12 O3 S6 Zn6 4+, 4(Cl O4 1-), 4(H2 O)
;
_chemical_formula_sum            'C91 H122 Cl4 N12 O23 S6 Zn6'
_chemical_formula_weight         2478.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.158(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2540(4)
_cell_length_b                   46.4678(12)
_cell_length_c                   16.5610(3)
_cell_measurement_reflns_used    4673
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.49
_cell_volume                     11885.4(5)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-8 (Bruker-Nonius, 2003)'
_computing_data_reduction        'SAINT v.7.06a (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43241
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         20184
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.1120
_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)+(0.2500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3244
_refine_ls_wR_factor_ref         0.3889
_reflns_number_gt                10121
_reflns_number_total             20184
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b512068c.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7006578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63749(10) 0.11303(3) 0.59893(9) 0.0442(4) Uani 1 1 d . . .
Zn2 Zn 0.65192(9) 0.06865(3) 0.77159(9) 0.0368(4) Uani 1 1 d . . .
Zn3 Zn 0.85646(10) 0.17240(4) 0.71840(11) 0.0541(5) Uani 1 1 d . . .
Zn4 Zn 0.91508(9) 0.10017(3) 0.70930(9) 0.0399(4) Uani 1 1 d . . .
Zn5 Zn 0.66950(10) 0.15818(3) 0.86887(10) 0.0469(4) Uani 1 1 d . . .
Zn6 Zn 0.87010(9) 0.12767(3) 0.96961(9) 0.0398(4) Uani 1 1 d . . .
S1 S 0.5611(2) 0.07366(7) 0.6312(2) 0.0412(8) Uani 1 1 d . . .
S2 S 0.77512(19) 0.08375(7) 0.69807(19) 0.0368(7) Uani 1 1 d . . .
S3 S 0.9558(2) 0.14537(8) 0.6733(2) 0.0422(8) Uani 1 1 d . . .
S4 S 0.9035(2) 0.13117(7) 0.84351(19) 0.0395(8) Uani 1 1 d . . .
S5 S 0.7736(2) 0.15852(7) 1.0047(2) 0.0420(8) Uani 1 1 d . . .
S6 S 0.71646(19) 0.10357(7) 0.87438(19) 0.0377(7) Uani 1 1 d . . .
N1 N 0.5478(7) 0.0538(2) 0.8104(7) 0.040(2) Uani 1 1 d . . .
N2 N 0.7174(6) 0.0312(2) 0.7919(6) 0.039(2) Uani 1 1 d . . .
N3 N 0.6963(7) 0.1075(2) 0.5078(7) 0.046(3) Uani 1 1 d . . .
N4 N 0.5237(7) 0.1269(3) 0.5087(7) 0.055(3) Uani 1 1 d . . .
N5 N 0.8484(8) 0.2037(3) 0.6261(8) 0.058(3) Uani 1 1 d . . .
N6 N 0.9055(10) 0.1991(3) 0.8114(9) 0.062(4) Uani 1 1 d . . .
N7 N 1.0140(7) 0.0801(2) 0.8017(7) 0.043(3) Uani 1 1 d . . .
N8 N 0.9479(7) 0.0811(2) 0.6093(7) 0.047(3) Uani 1 1 d . . .
N9 N 0.6338(7) 0.1999(3) 0.8894(8) 0.056(3) Uani 1 1 d . . .
N10 N 0.5526(6) 0.1422(2) 0.8644(7) 0.044(3) Uani 1 1 d . . .
N11 N 0.8866(6) 0.0892(2) 1.0276(7) 0.044(3) Uani 1 1 d . . .
N12 N 0.9754(6) 0.1465(3) 1.0596(7) 0.046(3) Uani 1 1 d . . .
C1 C 0.4697(8) 0.0914(3) 0.6455(8) 0.041(3) Uani 1 1 d . . .
C2 C 0.4243(8) 0.1114(3) 0.5868(8) 0.044(3) Uani 1 1 d . . .
C3 C 0.3477(8) 0.1227(3) 0.5921(8) 0.048(3) Uani 1 1 d . . .
H3A H 0.3183 0.1364 0.5504 0.057 Uiso 1 1 calc R . .
C4 C 0.3104(7) 0.1153(3) 0.6560(9) 0.046(3) Uani 1 1 d D A .
C5 C 0.3573(8) 0.0954(3) 0.7133(8) 0.045(3) Uani 1 1 d . . .
H5A H 0.3362 0.0897 0.7584 0.054 Uiso 1 1 calc R . .
C6 C 0.4357(8) 0.0829(3) 0.7091(8) 0.041(3) Uani 1 1 d . . .
C7 C 0.4713(9) 0.0611(3) 0.7766(8) 0.045(3) Uani 1 1 d . . .
H7A H 0.4299 0.0515 0.7967 0.053 Uiso 1 1 calc R . .
C8 C 0.5694(8) 0.0324(3) 0.8803(8) 0.045(3) Uani 1 1 d . . .
H8A H 0.5150 0.0249 0.8872 0.054 Uiso 1 1 calc R . .
H8B H 0.6020 0.0421 0.9339 0.054 Uiso 1 1 calc R . .
C9 C 0.6221(10) 0.0076(3) 0.8656(9) 0.054(4) Uani 1 1 d . . .
H9A H 0.5930 -0.0006 0.8087 0.065 Uiso 1 1 calc R . .
H9B H 0.6238 -0.0076 0.9082 0.065 Uiso 1 1 calc R . .
C10 C 0.7195(9) 0.0160(3) 0.8716(9) 0.053(4) Uani 1 1 d . . .
H10A H 0.7449 0.0286 0.9212 0.063 Uiso 1 1 calc R . .
H10B H 0.7555 -0.0016 0.8784 0.063 Uiso 1 1 calc R . .
C11 C 0.7516(9) 0.0178(3) 0.7442(9) 0.051(3) Uani 1 1 d . . .
H11A H 0.7799 0.0003 0.7662 0.062 Uiso 1 1 calc R . .
C12 C 0.7531(8) 0.0260(3) 0.6576(8) 0.043(3) Uani 1 1 d . . .
C13 C 0.7511(8) 0.0023(3) 0.6047(8) 0.046(3) Uani 1 1 d . . .
H13A H 0.7502 -0.0165 0.6272 0.055 Uiso 1 1 calc R . .
C14 C 0.7503(8) 0.0050(3) 0.5213(8) 0.048(3) Uani 1 1 d D . .
C15 C 0.7439(8) 0.0332(3) 0.4876(8) 0.043(3) Uani 1 1 d . . .
H15A H 0.7383 0.0360 0.4293 0.052 Uiso 1 1 calc R . .
C16 C 0.7458(7) 0.0573(3) 0.5399(7) 0.038(3) Uani 1 1 d . . .
C17 C 0.7537(7) 0.0541(3) 0.6271(7) 0.037(3) Uani 1 1 d . . .
C18 C 0.7355(8) 0.0844(3) 0.4933(8) 0.043(3) Uani 1 1 d . . .
H18A H 0.7596 0.0853 0.4480 0.052 Uiso 1 1 calc R . .
C19 C 0.6855(8) 0.1317(3) 0.4480(9) 0.054(4) Uani 1 1 d . . .
H19A H 0.7212 0.1284 0.4101 0.065 Uiso 1 1 calc R . .
H19B H 0.7054 0.1498 0.4799 0.065 Uiso 1 1 calc R . .
C20 C 0.5910(10) 0.1345(4) 0.3953(11) 0.078(5) Uani 1 1 d . . .
H20A H 0.5881 0.1476 0.3473 0.093 Uiso 1 1 calc R . .
H20B H 0.5712 0.1154 0.3707 0.093 Uiso 1 1 calc R . .
C21 C 0.5308(11) 0.1445(4) 0.4343(11) 0.073(5) Uani 1 1 d . . .
H21A H 0.4731 0.1452 0.3908 0.087 Uiso 1 1 calc R . .
H21B H 0.5466 0.1644 0.4541 0.087 Uiso 1 1 calc R . .
C22 C 0.4465(9) 0.1242(3) 0.5146(8) 0.051(4) Uani 1 1 d . . .
H22A H 0.3998 0.1311 0.4684 0.061 Uiso 1 1 calc R . .
C23 C 0.2253(6) 0.1281(3) 0.6597(8) 0.054(4) Uani 1 1 d D . .
C24 C 0.169(2) 0.1036(5) 0.673(2) 0.101(13) Uiso 0.50 1 d PD A 1
H24A H 0.2006 0.0931 0.7252 0.151 Uiso 0.50 1 calc PR A 1
H24B H 0.1559 0.0904 0.6247 0.151 Uiso 0.50 1 calc PR A 1
H24C H 0.1154 0.1113 0.6792 0.151 Uiso 0.50 1 calc PR A 1
C25 C 0.240(2) 0.1493(6) 0.7324(16) 0.117(15) Uiso 0.50 1 d PD A 1
H25A H 0.2764 0.1652 0.7242 0.176 Uiso 0.50 1 calc PR A 1
H25B H 0.2693 0.1395 0.7861 0.176 Uiso 0.50 1 calc PR A 1
H25C H 0.1844 0.1569 0.7338 0.176 Uiso 0.50 1 calc PR A 1
C26 C 0.176(2) 0.1435(7) 0.5776(14) 0.090(11) Uiso 0.50 1 d PD A 1
H26A H 0.2115 0.1592 0.5671 0.136 Uiso 0.50 1 calc PR A 1
H26B H 0.1219 0.1513 0.5827 0.136 Uiso 0.50 1 calc PR A 1
H26C H 0.1631 0.1298 0.5302 0.136 Uiso 0.50 1 calc PR A 1
C24A C 0.2328(19) 0.1604(3) 0.6629(17) 0.069(9) Uiso 0.50 1 d PD A 2
H24D H 0.2833 0.1663 0.6464 0.104 Uiso 0.50 1 calc PR A 2
H24E H 0.2397 0.1671 0.7207 0.104 Uiso 0.50 1 calc PR A 2
H24F H 0.1804 0.1689 0.6235 0.104 Uiso 0.50 1 calc PR A 2
C25A C 0.1558(17) 0.1187(6) 0.5804(12) 0.080(10) Uiso 0.50 1 d PD A 2
H25D H 0.1593 0.1304 0.5321 0.120 Uiso 0.50 1 calc PR A 2
H25E H 0.0989 0.1214 0.5881 0.120 Uiso 0.50 1 calc PR A 2
H25F H 0.1640 0.0984 0.5693 0.120 Uiso 0.50 1 calc PR A 2
C26A C 0.203(2) 0.1175(6) 0.7370(13) 0.079(10) Uiso 0.50 1 d PD A 2
H26D H 0.2319 0.1295 0.7862 0.118 Uiso 0.50 1 calc PR A 2
H26E H 0.2220 0.0975 0.7489 0.118 Uiso 0.50 1 calc PR A 2
H26F H 0.1400 0.1185 0.7257 0.118 Uiso 0.50 1 calc PR A 2
C27 C 0.7542(8) -0.0201(2) 0.4640(7) 0.050(4) Uani 1 1 d D . .
C28 C 0.8474(8) -0.0232(5) 0.4637(13) 0.115(7) Uiso 1 1 d D . .
H28A H 0.8852 -0.0269 0.5216 0.173 Uiso 1 1 calc R . .
H28B H 0.8657 -0.0054 0.4424 0.173 Uiso 1 1 calc R . .
H28C H 0.8514 -0.0393 0.4268 0.173 Uiso 1 1 calc R . .
C29 C 0.6975(11) -0.0144(5) 0.3730(11) 0.138(9) Uiso 1 1 d D . .
H29A H 0.6370 -0.0124 0.3716 0.208 Uiso 1 1 calc R . .
H29B H 0.7027 -0.0305 0.3367 0.208 Uiso 1 1 calc R . .
H29C H 0.7163 0.0034 0.3523 0.208 Uiso 1 1 calc R . .
C30 C 0.7262(13) -0.0481(4) 0.4939(13) 0.129(8) Uiso 1 1 d D . .
H30A H 0.7623 -0.0519 0.5524 0.194 Uiso 1 1 calc R . .
H30B H 0.7328 -0.0638 0.4569 0.194 Uiso 1 1 calc R . .
H30C H 0.6654 -0.0466 0.4918 0.194 Uiso 1 1 calc R . .
C31 C 0.9148(8) 0.1470(3) 0.5597(8) 0.048(3) Uani 1 1 d . . .
C32 C 0.9227(8) 0.1235(3) 0.5114(9) 0.047(3) Uani 1 1 d . . .
C33 C 0.9042(9) 0.1272(4) 0.4238(9) 0.058(4) Uani 1 1 d . . .
H33A H 0.9127 0.1112 0.3915 0.070 Uiso 1 1 calc R . .
C34 C 0.8749(10) 0.1522(4) 0.3813(7) 0.059(4) Uani 1 1 d D . .
C35 C 0.8629(11) 0.1749(4) 0.4312(9) 0.068(5) Uani 1 1 d . . .
H35A H 0.8401 0.1925 0.4040 0.082 Uiso 1 1 calc R . .
C36 C 0.8829(9) 0.1732(3) 0.5195(9) 0.051(4) Uani 1 1 d . . .
C37 C 0.8615(10) 0.2001(3) 0.5569(10) 0.062(4) Uani 1 1 d . . .
H37A H 0.8572 0.2169 0.5231 0.075 Uiso 1 1 calc R . .
C38 C 0.8239(14) 0.2324(4) 0.6480(13) 0.092(6) Uani 1 1 d . . .
H38A H 0.7623 0.2319 0.6455 0.111 Uiso 1 1 calc R . .
H38B H 0.8290 0.2462 0.6042 0.111 Uiso 1 1 calc R . .
C39 C 0.8752(11) 0.2436(3) 0.7322(10) 0.066(4) Uani 1 1 d . . .
H39A H 0.8590 0.2639 0.7363 0.080 Uiso 1 1 calc R . .
H39B H 0.9372 0.2432 0.7359 0.080 Uiso 1 1 calc R . .
C40 C 0.8648(12) 0.2276(3) 0.8069(11) 0.070(5) Uani 1 1 d . . .
H40A H 0.8927 0.2385 0.8598 0.084 Uiso 1 1 calc R . .
H40B H 0.8026 0.2254 0.8008 0.084 Uiso 1 1 calc R . .
C41 C 0.9749(15) 0.1964(3) 0.8739(14) 0.078(6) Uani 1 1 d . . .
H41A H 0.9896 0.2125 0.9110 0.093 Uiso 1 1 calc R . .
C42 C 1.0389(9) 0.1706(3) 0.8978(9) 0.054(4) Uani 1 1 d . . .
C43 C 1.1223(11) 0.1785(4) 0.9400(10) 0.069(5) Uani 1 1 d . . .
H43A H 1.1352 0.1980 0.9568 0.083 Uiso 1 1 calc R . .
C44 C 1.1899(8) 0.1577(4) 0.9589(9) 0.072(5) Uani 1 1 d D B .
C45 C 1.1669(9) 0.1293(4) 0.9327(9) 0.063(4) Uani 1 1 d . . .
H45A H 1.2106 0.1150 0.9446 0.076 Uiso 1 1 calc R . .
C46 C 1.0798(8) 0.1215(3) 0.8888(8) 0.040(3) Uani 1 1 d . . .
C47 C 1.0146(8) 0.1419(3) 0.8758(8) 0.041(3) Uani 1 1 d . . .
C48 C 1.0712(8) 0.0919(4) 0.8635(9) 0.054(4) Uani 1 1 d . . .
H48A H 1.1141 0.0793 0.8977 0.065 Uiso 1 1 calc R . .
C49 C 1.0206(9) 0.0500(3) 0.7831(9) 0.053(4) Uani 1 1 d . . .
H49A H 0.9651 0.0404 0.7793 0.064 Uiso 1 1 calc R . .
H49B H 1.0662 0.0411 0.8309 0.064 Uiso 1 1 calc R . .
C50 C 1.0426(9) 0.0443(3) 0.6979(9) 0.052(4) Uani 1 1 d . . .
H50A H 1.0931 0.0563 0.6982 0.063 Uiso 1 1 calc R . .
H50B H 1.0597 0.0239 0.6968 0.063 Uiso 1 1 calc R . .
C51 C 0.9720(9) 0.0504(3) 0.6205(10) 0.062(4) Uani 1 1 d . . .
H51A H 0.9206 0.0391 0.6213 0.074 Uiso 1 1 calc R . .
H51B H 0.9890 0.0439 0.5711 0.074 Uiso 1 1 calc R . .
C52 C 0.9476(8) 0.0945(3) 0.5401(8) 0.051(4) Uani 1 1 d . . .
H52A H 0.9671 0.0832 0.5018 0.062 Uiso 1 1 calc R . .
C53 C 0.8551(10) 0.1559(3) 0.2865(7) 0.079(5) Uani 1 1 d D . .
C54 C 0.8425(15) 0.1869(3) 0.2574(17) 0.143(9) Uiso 1 1 d D . .
H54A H 0.7940 0.1952 0.2727 0.214 Uiso 1 1 calc R . .
H54B H 0.8300 0.1877 0.1956 0.214 Uiso 1 1 calc R . .
H54C H 0.8954 0.1978 0.2850 0.214 Uiso 1 1 calc R . .
C55 C 0.7743(11) 0.1387(4) 0.2432(17) 0.143(9) Uiso 1 1 d D . .
H55A H 0.7256 0.1464 0.2595 0.215 Uiso 1 1 calc R . .
H55B H 0.7836 0.1185 0.2607 0.215 Uiso 1 1 calc R . .
H55C H 0.7612 0.1401 0.1815 0.215 Uiso 1 1 calc R . .
C56 C 0.9307(11) 0.1436(5) 0.2624(17) 0.143(9) Uiso 1 1 d D . .
H56A H 0.9395 0.1234 0.2804 0.215 Uiso 1 1 calc R . .
H56B H 0.9832 0.1546 0.2906 0.215 Uiso 1 1 calc R . .
H56C H 0.9184 0.1447 0.2007 0.215 Uiso 1 1 calc R . .
C57 C 1.2818(8) 0.1655(4) 1.0094(10) 0.118(9) Uani 1 1 d D . .
C58 C 1.298(3) 0.1893(6) 0.952(2) 0.127(17) Uiso 0.50 1 d PD B 1
H58A H 1.2441 0.1931 0.9056 0.191 Uiso 0.50 1 calc PR B 1
H58B H 1.3430 0.1832 0.9278 0.191 Uiso 0.50 1 calc PR B 1
H58C H 1.3162 0.2069 0.9852 0.191 Uiso 0.50 1 calc PR B 1
C59 C 1.3525(18) 0.1434(6) 1.0217(19) 0.076(9) Uiso 0.50 1 d PD B 1
H59A H 1.3435 0.1278 1.0578 0.114 Uiso 0.50 1 calc PR B 1
H59B H 1.4088 0.1525 1.0490 0.114 Uiso 0.50 1 calc PR B 1
H59C H 1.3514 0.1356 0.9664 0.114 Uiso 0.50 1 calc PR B 1
C60 C 1.285(2) 0.1791(7) 1.0932(15) 0.090(11) Uiso 0.50 1 d PD B 1
H60A H 1.2770 0.1642 1.1319 0.135 Uiso 0.50 1 calc PR B 1
H60B H 1.2392 0.1935 1.0838 0.135 Uiso 0.50 1 calc PR B 1
H60C H 1.3416 0.1883 1.1182 0.135 Uiso 0.50 1 calc PR B 1
C58A C 1.294(3) 0.1430(7) 1.080(2) 0.17(2) Uiso 0.50 1 d PD B 2
H58D H 1.2394 0.1325 1.0717 0.248 Uiso 0.50 1 calc PR B 2
H58E H 1.3100 0.1527 1.1355 0.248 Uiso 0.50 1 calc PR B 2
H58F H 1.3394 0.1294 1.0787 0.248 Uiso 0.50 1 calc PR B 2
C59A C 1.298(2) 0.1947(5) 1.051(2) 0.101(13) Uiso 0.50 1 d PD B 2
H59D H 1.2951 0.1933 1.1088 0.151 Uiso 0.50 1 calc PR B 2
H59E H 1.2533 0.2082 1.0180 0.151 Uiso 0.50 1 calc PR B 2
H59F H 1.3550 0.2016 1.0518 0.151 Uiso 0.50 1 calc PR B 2
C60A C 1.3484(19) 0.1590(7) 0.965(2) 0.085(11) Uiso 0.50 1 d PD B 2
H60D H 1.3701 0.1393 0.9790 0.128 Uiso 0.50 1 calc PR B 2
H60E H 1.3966 0.1726 0.9848 0.128 Uiso 0.50 1 calc PR B 2
H60F H 1.3218 0.1609 0.9038 0.128 Uiso 0.50 1 calc PR B 2
C61 C 0.8242(9) 0.1921(3) 1.0104(8) 0.047(3) Uani 1 1 d . . .
C62 C 0.9134(10) 0.1959(4) 1.0532(8) 0.059(4) Uani 1 1 d . . .
C63 C 0.9479(11) 0.2245(4) 1.0648(9) 0.062(4) Uani 1 1 d . . .
H63A H 1.0085 0.2264 1.0916 0.074 Uiso 1 1 calc R . .
C64 C 0.9036(14) 0.2484(3) 1.0418(11) 0.071(5) Uani 1 1 d D . .
C65 C 0.8166(14) 0.2443(3) 0.9998(11) 0.074(5) Uani 1 1 d . . .
H65A H 0.7828 0.2610 0.9800 0.089 Uiso 1 1 calc R . .
C66 C 0.7730(11) 0.2174(3) 0.9835(9) 0.056(4) Uani 1 1 d . . .
C67 C 0.6834(12) 0.2182(4) 0.9333(11) 0.069(5) Uani 1 1 d . . .
H67A H 0.6567 0.2363 0.9338 0.082 Uiso 1 1 calc R . .
C68 C 0.5488(9) 0.2097(4) 0.8378(12) 0.075(5) Uani 1 1 d . . .
H68A H 0.5468 0.2108 0.7776 0.090 Uiso 1 1 calc R . .
H68B H 0.5378 0.2292 0.8563 0.090 Uiso 1 1 calc R . .
C69 C 0.4774(10) 0.1887(4) 0.8465(11) 0.067(5) Uani 1 1 d . . .
H69A H 0.4819 0.1873 0.9074 0.081 Uiso 1 1 calc R . .
H69B H 0.4202 0.1972 0.8164 0.081 Uiso 1 1 calc R . .
C70 C 0.4798(9) 0.1593(4) 0.8137(10) 0.061(4) Uani 1 1 d . . .
H70A H 0.4253 0.1493 0.8115 0.074 Uiso 1 1 calc R . .
H70B H 0.4824 0.1606 0.7549 0.074 Uiso 1 1 calc R . .
C71 C 0.5370(8) 0.1209(3) 0.9066(8) 0.041(3) Uani 1 1 d . . .
H71A H 0.4776 0.1168 0.8979 0.049 Uiso 1 1 calc R . .
C72 C 0.5994(8) 0.1021(3) 0.9665(8) 0.041(3) Uani 1 1 d . . .
C73 C 0.5694(9) 0.0917(3) 1.0328(8) 0.047(3) Uani 1 1 d . . .
H73A H 0.5119 0.0959 1.0316 0.057 Uiso 1 1 calc R . .
C74 C 0.6225(9) 0.0754(3) 1.1000(7) 0.046(3) Uani 1 1 d D . .
C75 C 0.7070(9) 0.0702(3) 1.0995(8) 0.045(3) Uani 1 1 d . . .
H75A H 0.7451 0.0597 1.1453 0.054 Uiso 1 1 calc R . .
C76 C 0.7383(8) 0.0798(3) 1.0333(8) 0.038(3) Uani 1 1 d . . .
C77 C 0.6825(7) 0.0954(3) 0.9637(7) 0.033(3) Uani 1 1 d . . .
C78 C 0.8305(9) 0.0740(3) 1.0493(8) 0.048(3) Uani 1 1 d . . .
H78A H 0.8518 0.0568 1.0797 0.058 Uiso 1 1 calc R . .
C79 C 0.9783(9) 0.0800(3) 1.0613(11) 0.063(4) Uani 1 1 d . . .
H79A H 1.0031 0.0788 1.0138 0.075 Uiso 1 1 calc R . .
H79B H 0.9806 0.0604 1.0859 0.075 Uiso 1 1 calc R . .
C80 C 1.0332(9) 0.1001(3) 1.1286(10) 0.059(4) Uani 1 1 d . . .
H80A H 1.0029 0.1037 1.1711 0.071 Uiso 1 1 calc R . .
H80B H 1.0885 0.0904 1.1582 0.071 Uiso 1 1 calc R . .
C81 C 1.0532(9) 0.1283(4) 1.0972(9) 0.062(4) Uani 1 1 d . . .
H81A H 1.0824 0.1250 1.0538 0.074 Uiso 1 1 calc R . .
H81B H 1.0940 0.1389 1.1449 0.074 Uiso 1 1 calc R . .
C82 C 0.9779(9) 0.1729(4) 1.0840(8) 0.053(4) Uani 1 1 d . . .
H82A H 1.0287 0.1783 1.1281 0.063 Uiso 1 1 calc R . .
C83 C 0.9407(10) 0.2788(3) 1.0577(10) 0.102(7) Uani 1 1 d D . .
C84 C 0.8969(13) 0.2946(6) 1.1132(13) 0.145(10) Uiso 1 1 d D . .
H84A H 0.9203 0.3142 1.1242 0.218 Uiso 1 1 calc R . .
H84B H 0.9076 0.2843 1.1671 0.218 Uiso 1 1 calc R . .
H84C H 0.8344 0.2955 1.0840 0.218 Uiso 1 1 calc R . .
C85 C 0.9209(15) 0.2941(6) 0.9734(11) 0.162(11) Uiso 1 1 d D . .
H85A H 0.9452 0.3136 0.9825 0.243 Uiso 1 1 calc R . .
H85B H 0.8580 0.2953 0.9468 0.243 Uiso 1 1 calc R . .
H85C H 0.9466 0.2835 0.9361 0.243 Uiso 1 1 calc R . .
C86 C 1.0373(10) 0.2785(5) 1.1018(12) 0.106(7) Uiso 1 1 d D . .
H86A H 1.0589 0.2983 1.1104 0.160 Uiso 1 1 calc R . .
H86B H 1.0660 0.2681 1.0667 0.160 Uiso 1 1 calc R . .
H86C H 1.0495 0.2689 1.1570 0.160 Uiso 1 1 calc R . .
C87 C 0.5886(7) 0.0625(2) 1.1678(6) 0.053(4) Uani 1 1 d D . .
C88 C 0.5895(10) 0.0301(3) 1.1576(10) 0.083(5) Uiso 1 1 d D . .
H88A H 0.6483 0.0237 1.1626 0.124 Uiso 1 1 calc R . .
H88B H 0.5502 0.0247 1.1016 0.124 Uiso 1 1 calc R . .
H88C H 0.5704 0.0209 1.2020 0.124 Uiso 1 1 calc R . .
C89 C 0.4965(7) 0.0718(3) 1.1606(10) 0.080(5) Uiso 1 1 d D . .
H89A H 0.4576 0.0670 1.1039 0.121 Uiso 1 1 calc R . .
H89B H 0.4952 0.0926 1.1697 0.121 Uiso 1 1 calc R . .
H89C H 0.4774 0.0617 1.2037 0.121 Uiso 1 1 calc R . .
C90 C 0.6462(8) 0.0703(3) 1.2567(8) 0.076(5) Uiso 1 1 d D . .
H90A H 0.7057 0.0641 1.2639 0.114 Uiso 1 1 calc R . .
H90B H 0.6249 0.0607 1.2989 0.114 Uiso 1 1 calc R . .
H90C H 0.6452 0.0912 1.2646 0.114 Uiso 1 1 calc R . .
C100 C 0.6903(8) 0.1579(3) 0.7083(8) 0.040(3) Uiso 1 1 d . . .
O100 O 0.6266(7) 0.1415(3) 0.6976(9) 0.098(4) Uani 1 1 d . . .
O101 O 0.7357(7) 0.1555(2) 0.6594(6) 0.068(3) Uani 1 1 d . . .
O102 O 0.7174(10) 0.1715(2) 0.7760(7) 0.100(5) Uani 1 1 d . . .
Cl1 Cl 0.3142(3) 0.05429(9) 0.9192(3) 0.0669(10) Uiso 1 1 d D . .
O1A O 0.2643(12) 0.0477(4) 0.8363(8) 0.213(3) Uiso 1 1 d D . .
O1B O 0.3489(12) 0.0817(3) 0.9207(13) 0.213(3) Uiso 1 1 d D . .
O1C O 0.3816(10) 0.0344(4) 0.9464(12) 0.213(3) Uiso 1 1 d D . .
O1D O 0.2627(11) 0.0530(4) 0.9722(11) 0.213(3) Uiso 1 1 d D . .
Cl2 Cl 0.1526(5) 0.20980(19) 0.2928(5) 0.160(3) Uiso 1 1 d D . .
O2A O 0.1752(13) 0.1999(4) 0.3794(9) 0.213(3) Uiso 1 1 d D . .
O2B O 0.2023(12) 0.2337(3) 0.2927(13) 0.213(3) Uiso 1 1 d D . .
O2C O 0.0649(8) 0.2168(4) 0.2686(12) 0.213(3) Uiso 1 1 d D . .
O2D O 0.1679(13) 0.1876(4) 0.2451(12) 0.213(3) Uiso 1 1 d D . .
Cl3 Cl 0.9202(5) 0.04654(17) 0.3139(5) 0.142(2) Uiso 1 1 d D . .
O3A O 1.0004(9) 0.0352(4) 0.3344(12) 0.213(3) Uiso 1 1 d D . .
O3B O 0.8615(11) 0.0258(4) 0.2615(12) 0.213(3) Uiso 1 1 d D . .
O3C O 0.9124(13) 0.0707(3) 0.2604(12) 0.213(3) Uiso 1 1 d D . .
O3D O 0.8900(13) 0.0531(4) 0.3800(10) 0.213(3) Uiso 1 1 d D . .
Cl4 Cl 0.6456(5) 0.22851(18) 0.3915(5) 0.155(3) Uiso 1 1 d D . .
O4A O 0.5655(9) 0.2290(4) 0.3318(11) 0.213(3) Uiso 1 1 d D . .
O4B O 0.7114(10) 0.2357(4) 0.3586(12) 0.213(3) Uiso 1 1 d D . .
O4C O 0.6629(13) 0.2015(3) 0.4309(12) 0.213(3) Uiso 1 1 d D . .
O4D O 0.6476(13) 0.2487(4) 0.4563(11) 0.213(3) Uiso 1 1 d D . .
O1W O 0.832(2) 0.0039(7) 0.099(2) 0.257(6) Uiso 1 1 d . . .
O2W O 0.469(2) 0.1833(7) 0.253(2) 0.257(6) Uiso 1 1 d . . .
O3W O 0.197(2) 0.1216(7) 0.349(2) 0.257(6) Uiso 1 1 d . . .
O4W O 0.543(2) 0.1960(7) 0.112(2) 0.257(6) Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N4 91.4(4) . . ?
N3 Zn1 O100 143.9(4) . . ?
N4 Zn1 O100 95.1(4) . . ?
N3 Zn1 S1 118.1(3) . . ?
N4 Zn1 S1 89.4(3) . . ?
O100 Zn1 S1 97.5(3) . . ?
N3 Zn1 S2 84.0(3) . . ?
N4 Zn1 S2 167.3(4) . . ?
O100 Zn1 S2 95.6(3) . . ?
S1 Zn1 S2 82.33(11) . . ?
N2 Zn2 N1 95.7(4) . . ?
N2 Zn2 S1 112.8(3) . . ?
N1 Zn2 S1 91.0(3) . . ?
N2 Zn2 S6 112.5(3) . . ?
N1 Zn2 S6 103.0(3) . . ?
S1 Zn2 S6 130.61(13) . . ?
N2 Zn2 S2 82.8(3) . . ?
N1 Zn2 S2 171.2(3) . . ?
S1 Zn2 S2 81.68(10) . . ?
S6 Zn2 S2 85.53(10) . . ?
N6 Zn3 O101 135.6(5) . . ?
N6 Zn3 N5 93.1(5) . . ?
O101 Zn3 N5 94.8(4) . . ?
N6 Zn3 S3 116.2(4) . . ?
O101 Zn3 S3 107.1(3) . . ?
N5 Zn3 S3 91.8(3) . . ?
N6 Zn3 S4 84.1(4) . . ?
O101 Zn3 S4 95.3(3) . . ?
N5 Zn3 S4 168.0(3) . . ?
S3 Zn3 S4 79.02(11) . . ?
N7 Zn4 N8 93.7(4) . . ?
N7 Zn4 S3 112.2(3) . . ?
N8 Zn4 S3 90.9(3) . . ?
N7 Zn4 S2 115.0(3) . . ?
N8 Zn4 S2 106.3(3) . . ?
S3 Zn4 S2 128.02(13) . . ?
N7 Zn4 S4 82.5(3) . . ?
N8 Zn4 S4 168.0(3) . . ?
S3 Zn4 S4 80.13(11) . . ?
S2 Zn4 S4 85.65(10) . . ?
N10 Zn5 O102 131.6(5) . . ?
N10 Zn5 N9 92.4(5) . . ?
O102 Zn5 N9 91.9(5) . . ?
N10 Zn5 S5 115.2(3) . . ?
O102 Zn5 S5 113.0(4) . . ?
N9 Zn5 S5 89.5(4) . . ?
N10 Zn5 S6 84.7(3) . . ?
O102 Zn5 S6 98.3(3) . . ?
N9 Zn5 S6 168.7(4) . . ?
S5 Zn5 S6 81.94(12) . . ?
N11 Zn6 N12 94.3(4) . . ?
N11 Zn6 S4 117.3(3) . . ?
N12 Zn6 S4 104.1(3) . . ?
N11 Zn6 S5 115.4(3) . . ?
N12 Zn6 S5 91.7(3) . . ?
S4 Zn6 S5 123.07(13) . . ?
N11 Zn6 S6 82.7(3) . . ?
N12 Zn6 S6 169.2(3) . . ?
S4 Zn6 S6 86.42(11) . . ?
S5 Zn6 S6 80.30(11) . . ?
C1 S1 Zn2 102.0(4) . . ?
C1 S1 Zn1 101.0(4) . . ?
Zn2 S1 Zn1 95.05(13) . . ?
C17 S2 Zn4 106.8(4) . . ?
C17 S2 Zn1 91.9(4) . . ?
Zn4 S2 Zn1 118.90(13) . . ?
C17 S2 Zn2 94.4(4) . . ?
Zn4 S2 Zn2 150.61(14) . . ?
Zn1 S2 Zn2 79.46(9) . . ?
C31 S3 Zn4 105.4(5) . . ?
C31 S3 Zn3 104.1(5) . . ?
Zn4 S3 Zn3 97.05(12) . . ?
C47 S4 Zn6 104.4(4) . . ?
C47 S4 Zn4 94.1(4) . . ?
Zn6 S4 Zn4 142.93(15) . . ?
C47 S4 Zn3 92.8(4) . . ?
Zn6 S4 Zn3 129.71(14) . . ?
Zn4 S4 Zn3 79.97(9) . . ?
C61 S5 Zn6 102.8(4) . . ?
C61 S5 Zn5 104.1(5) . . ?
Zn6 S5 Zn5 95.56(12) . . ?
C77 S6 Zn2 105.7(4) . . ?
C77 S6 Zn5 94.2(4) . . ?
Zn2 S6 Zn5 125.39(14) . . ?
C77 S6 Zn6 94.2(4) . . ?
Zn2 S6 Zn6 145.04(13) . . ?
Zn5 S6 Zn6 80.17(10) . . ?
C7 N1 C8 119.7(10) . . ?
C7 N1 Zn2 124.1(9) . . ?
C8 N1 Zn2 116.1(8) . . ?
C11 N2 C10 115.3(11) . . ?
C11 N2 Zn2 129.4(9) . . ?
C10 N2 Zn2 115.1(8) . . ?
C18 N3 C19 117.8(11) . . ?
C18 N3 Zn1 127.3(8) . . ?
C19 N3 Zn1 114.7(9) . . ?
C22 N4 C21 115.9(12) . . ?
C22 N4 Zn1 125.4(9) . . ?
C21 N4 Zn1 118.3(9) . . ?
C37 N5 C38 119.1(14) . . ?
C37 N5 Zn3 126.5(11) . . ?
C38 N5 Zn3 114.4(11) . . ?
C41 N6 C40 113.3(15) . . ?
C41 N6 Zn3 128.4(12) . . ?
C40 N6 Zn3 117.9(12) . . ?
C48 N7 C49 120.2(12) . . ?
C48 N7 Zn4 127.4(10) . . ?
C49 N7 Zn4 111.9(9) . . ?
C52 N8 C51 120.0(11) . . ?
C52 N8 Zn4 124.3(9) . . ?
C51 N8 Zn4 115.7(9) . . ?
C67 N9 C68 117.1(14) . . ?
C67 N9 Zn5 124.8(10) . . ?
C68 N9 Zn5 117.3(11) . . ?
C71 N10 C70 118.2(11) . . ?
C71 N10 Zn5 127.4(9) . . ?
C70 N10 Zn5 114.1(9) . . ?
C78 N11 C79 116.7(11) . . ?
C78 N11 Zn6 128.4(9) . . ?
C79 N11 Zn6 114.1(8) . . ?
C82 N12 C81 118.0(13) . . ?
C82 N12 Zn6 124.4(10) . . ?
C81 N12 Zn6 117.6(10) . . ?
C2 C1 C6 118.3(11) . . ?
C2 C1 S1 120.3(9) . . ?
C6 C1 S1 120.9(10) . . ?
C3 C2 C1 120.5(12) . . ?
C3 C2 C22 110.4(12) . . ?
C1 C2 C22 129.0(11) . . ?
C2 C3 C4 123.9(13) . . ?
C2 C3 H3A 118.1 . . ?
C4 C3 H3A 118.1 . . ?
C5 C4 C3 114.1(10) . . ?
C5 C4 C23 123.4(11) . . ?
C3 C4 C23 122.6(12) . . ?
C4 C5 C6 123.6(12) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C1 C6 C5 119.6(13) . . ?
C1 C6 C7 127.7(11) . . ?
C5 C6 C7 112.7(11) . . ?
N1 C7 C6 128.8(11) . . ?
N1 C7 H7A 115.6 . . ?
C6 C7 H7A 115.6 . . ?
N1 C8 C9 113.5(10) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 113.9(11) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C9 108.2(10) . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N2 C11 C12 128.1(13) . . ?
N2 C11 H11A 115.9 . . ?
C12 C11 H11A 115.9 . . ?
C13 C12 C17 120.6(11) . . ?
C13 C12 C11 113.2(12) . . ?
C17 C12 C11 126.1(11) . . ?
C14 C13 C12 122.9(12) . . ?
C14 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
C13 C14 C15 117.0(10) . . ?
C13 C14 C27 124.6(12) . . ?
C15 C14 C27 118.4(11) . . ?
C16 C15 C14 120.5(12) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 121.5(12) . . ?
C15 C16 C18 112.4(11) . . ?
C17 C16 C18 126.0(11) . . ?
C12 C17 C16 117.1(11) . . ?
C12 C17 S2 120.4(9) . . ?
C16 C17 S2 122.1(10) . . ?
N3 C18 C16 126.4(11) . . ?
N3 C18 H18A 116.8 . . ?
C16 C18 H18A 116.8 . . ?
N3 C19 C20 109.8(11) . . ?
N3 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N3 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 119.2(15) . . ?
C21 C20 H20A 107.5 . . ?
C19 C20 H20A 107.5 . . ?
C21 C20 H20B 107.5 . . ?
C19 C20 H20B 107.5 . . ?
H20A C20 H20B 107.0 . . ?
C20 C21 N4 116.0(13) . . ?
C20 C21 H21A 108.3 . . ?
N4 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
N4 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N4 C22 C2 126.0(12) . . ?
N4 C22 H22A 117.0 . . ?
C2 C22 H22A 117.0 . . ?
C25A C23 C24A 110.5(9) . . ?
C25A C23 C26A 109.1(9) . . ?
C24A C23 C26A 109.5(9) . . ?
C25 C23 C24 108.8(9) . . ?
C25 C23 C26 108.3(9) . . ?
C24 C23 C26 108.2(9) . . ?
C25A C23 C4 107.2(15) . . ?
C24A C23 C4 109.1(14) . . ?
C25 C23 C4 111.4(17) . . ?
C26A C23 C4 111.5(15) . . ?
C24 C23 C4 107.8(17) . . ?
C26 C23 C4 112.3(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C30 C27 C14 112.3(13) . . ?
C30 C27 C28 108.6(8) . . ?
C14 C27 C28 108.2(12) . . ?
C30 C27 C29 108.8(8) . . ?
C14 C27 C29 110.8(14) . . ?
C28 C27 C29 108.0(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.8(13) . . ?
C32 C31 S3 120.1(12) . . ?
C36 C31 S3 119.8(11) . . ?
C31 C32 C33 118.1(14) . . ?
C31 C32 C52 127.9(13) . . ?
C33 C32 C52 114.0(13) . . ?
C34 C33 C32 124.7(14) . . ?
C34 C33 H33A 117.7 . . ?
C32 C33 H33A 117.7 . . ?
C33 C34 C35 115.5(12) . . ?
C33 C34 C53 123.9(14) . . ?
C35 C34 C53 120.6(14) . . ?
C34 C35 C36 123.1(16) . . ?
C34 C35 H35A 118.4 . . ?
C36 C35 H35A 118.4 . . ?
C35 C36 C31 118.6(14) . . ?
C35 C36 C37 112.2(14) . . ?
C31 C36 C37 129.2(13) . . ?
N5 C37 C36 128.9(15) . . ?
N5 C37 H37A 115.6 . . ?
C36 C37 H37A 115.6 . . ?
N5 C38 C39 115.7(16) . . ?
N5 C38 H38A 108.3 . . ?
C39 C38 H38A 108.3 . . ?
N5 C38 H38B 108.3 . . ?
C39 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C38 C39 C40 115.5(16) . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
C40 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
N6 C40 C39 108.9(12) . . ?
N6 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
N6 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
N6 C41 C42 129.1(14) . . ?
N6 C41 H41A 115.4 . . ?
C42 C41 H41A 115.4 . . ?
C43 C42 C47 122.7(15) . . ?
C43 C42 C41 113.7(14) . . ?
C47 C42 C41 123.6(13) . . ?
C42 C43 C44 120.4(15) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C45 C44 C43 117.2(12) . . ?
C45 C44 C57 121.2(16) . . ?
C43 C44 C57 121.5(15) . . ?
C44 C45 C46 121.6(14) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C47 C46 C45 119.8(13) . . ?
C47 C46 C48 127.6(12) . . ?
C45 C46 C48 112.6(12) . . ?
C46 C47 C42 117.9(12) . . ?
C46 C47 S4 120.5(10) . . ?
C42 C47 S4 121.2(10) . . ?
N7 C48 C46 128.9(14) . . ?
N7 C48 H48A 115.6 . . ?
C46 C48 H48A 115.6 . . ?
N7 C49 C50 113.8(11) . . ?
N7 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
N7 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 114.7(11) . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 N8 113.8(12) . . ?
C50 C51 H51A 108.8 . . ?
N8 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
N8 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
N8 C52 C32 131.2(11) . . ?
N8 C52 H52A 114.4 . . ?
C32 C52 H52A 114.4 . . ?
C34 C53 C54 113.7(15) . . ?
C34 C53 C55 107.8(15) . . ?
C54 C53 C55 109.9(9) . . ?
C34 C53 C56 107.6(14) . . ?
C54 C53 C56 108.4(8) . . ?
C55 C53 C56 109.4(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C44 119.7(18) . . ?
C59A C57 C44 117.8(19) . . ?
C59 C57 C60 110.6(9) . . ?
C44 C57 C60 110.8(16) . . ?
C59A C57 C60A 110.5(9) . . ?
C44 C57 C60A 114.8(16) . . ?
C59 C57 C58 107.8(9) . . ?
C44 C57 C58 99(2) . . ?
C60 C57 C58 107.6(9) . . ?
C59A C57 C58A 107.7(9) . . ?
C44 C57 C58A 97(2) . . ?
C60A C57 C58A 107.1(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57 C59A H59D 109.5 . . ?
C57 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57 C60A H60D 109.5 . . ?
C57 C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C57 C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C62 C61 C66 117.5(13) . . ?
C62 C61 S5 121.9(12) . . ?
C66 C61 S5 119.9(11) . . ?
C61 C62 C63 118.6(15) . . ?
C61 C62 C82 126.4(14) . . ?
C63 C62 C82 114.9(14) . . ?
C64 C63 C62 126.2(16) . . ?
C64 C63 H63A 116.9 . . ?
C62 C63 H63A 116.9 . . ?
C63 C64 C65 114.3(13) . . ?
C63 C64 C83 125.5(17) . . ?
C65 C64 C83 120.1(17) . . ?
C64 C65 C66 126.1(16) . . ?
C64 C65 H65A 116.9 . . ?
C66 C65 H65A 116.9 . . ?
C65 C66 C61 117.2(15) . . ?
C65 C66 C67 116.5(16) . . ?
C61 C66 C67 126.0(14) . . ?
N9 C67 C66 132.9(15) . . ?
N9 C67 H67A 113.6 . . ?
C66 C67 H67A 113.6 . . ?
N9 C68 C69 110.5(13) . . ?
N9 C68 H68A 109.6 . . ?
C69 C68 H68A 109.6 . . ?
N9 C68 H68B 109.6 . . ?
C69 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C70 C69 C68 116.2(13) . . ?
C70 C69 H69A 108.2 . . ?
C68 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
C68 C69 H69B 108.2 . . ?
H69A C69 H69B 107.4 . . ?
N10 C70 C69 113.8(13) . . ?
N10 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
N10 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
N10 C71 C72 128.1(11) . . ?
N10 C71 H71A 116.0 . . ?
C72 C71 H71A 116.0 . . ?
C77 C72 C73 121.1(12) . . ?
C77 C72 C71 125.6(11) . . ?
C73 C72 C71 113.3(11) . . ?
C74 C73 C72 121.7(12) . . ?
C74 C73 H73A 119.2 . . ?
C72 C73 H73A 119.2 . . ?
C75 C74 C73 116.9(10) . . ?
C75 C74 C87 121.3(12) . . ?
C73 C74 C87 121.7(11) . . ?
C74 C75 C76 122.7(12) . . ?
C74 C75 H75A 118.7 . . ?
C76 C75 H75A 118.7 . . ?
C75 C76 C77 119.7(11) . . ?
C75 C76 C78 113.3(12) . . ?
C77 C76 C78 126.8(10) . . ?
C72 C77 C76 117.7(10) . . ?
C72 C77 S6 122.2(10) . . ?
C76 C77 S6 119.9(8) . . ?
N11 C78 C76 128.4(12) . . ?
N11 C78 H78A 115.8 . . ?
C76 C78 H78A 115.8 . . ?
N11 C79 C80 112.9(12) . . ?
N11 C79 H79A 109.0 . . ?
C80 C79 H79A 109.0 . . ?
N11 C79 H79B 109.0 . . ?
C80 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C81 C80 C79 115.6(13) . . ?
C81 C80 H80A 108.4 . . ?
C79 C80 H80A 108.4 . . ?
C81 C80 H80B 108.4 . . ?
C79 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
C80 C81 N12 113.5(12) . . ?
C80 C81 H81A 108.9 . . ?
N12 C81 H81A 108.9 . . ?
C80 C81 H81B 108.9 . . ?
N12 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
N12 C82 C62 129.2(13) . . ?
N12 C82 H82A 115.4 . . ?
C62 C82 H82A 115.4 . . ?
C86 C83 C85 109.9(9) . . ?
C86 C83 C84 109.0(9) . . ?
C85 C83 C84 109.0(9) . . ?
C86 C83 C64 111.7(15) . . ?
C85 C83 C64 108.6(16) . . ?
C84 C83 C64 108.5(15) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C74 106.9(11) . . ?
C88 C87 C90 108.6(8) . . ?
C74 C87 C90 111.5(10) . . ?
C88 C87 C89 108.3(7) . . ?
C74 C87 C89 113.9(11) . . ?
C90 C87 C89 107.5(7) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O102 C100 O100 118.8(15) . . ?
O102 C100 O101 120.8(14) . . ?
O100 C100 O101 118.5(14) . . ?
C100 O100 Zn1 102.9(10) . . ?
C100 O101 Zn3 108.9(9) . . ?
C100 O102 Zn5 114.8(11) . . ?
O1B Cl1 O1D 110.5(8) . . ?
O1B Cl1 O1A 109.1(8) . . ?
O1D Cl1 O1A 109.4(8) . . ?
O1B Cl1 O1C 109.1(8) . . ?
O1D Cl1 O1C 109.4(8) . . ?
O1A Cl1 O1C 109.3(8) . . ?
O2D Cl2 O2B 113.3(8) . . ?
O2D Cl2 O2C 111.4(8) . . ?
O2B Cl2 O2C 111.0(8) . . ?
O2D Cl2 O2A 107.3(8) . . ?
O2B Cl2 O2A 107.0(8) . . ?
O2C Cl2 O2A 106.4(8) . . ?
O3A Cl3 O3D 116.5(8) . . ?
O3A Cl3 O3C 111.0(8) . . ?
O3D Cl3 O3C 109.9(8) . . ?
O3A Cl3 O3B 107.3(8) . . ?
O3D Cl3 O3B 107.3(8) . . ?
O3C Cl3 O3B 104.0(7) . . ?
O4A Cl4 O4B 113.0(8) . . ?
O4A Cl4 O4C 111.1(8) . . ?
O4B Cl4 O4C 109.4(8) . . ?
O4A Cl4 O4D 109.2(8) . . ?
O4B Cl4 O4D 107.5(8) . . ?
O4C Cl4 O4D 106.5(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.038(10) . ?
Zn1 N4 2.086(12) . ?
Zn1 O100 2.152(16) . ?
Zn1 S1 2.364(4) . ?
Zn1 S2 2.695(4) . ?
Zn2 N2 2.013(10) . ?
Zn2 N1 2.105(9) . ?
Zn2 S1 2.346(3) . ?
Zn2 S6 2.349(3) . ?
Zn2 S2 2.739(3) . ?
Zn3 N6 1.944(15) . ?
Zn3 O101 2.056(12) . ?
Zn3 N5 2.083(12) . ?
Zn3 S3 2.343(3) . ?
Zn3 S4 2.749(4) . ?
Zn4 N7 2.064(11) . ?
Zn4 N8 2.088(10) . ?
Zn4 S3 2.334(4) . ?
Zn4 S2 2.351(3) . ?
Zn4 S4 2.704(3) . ?
Zn5 N10 2.019(11) . ?
Zn5 O102 2.024(14) . ?
Zn5 N9 2.082(12) . ?
Zn5 S5 2.356(4) . ?
Zn5 S6 2.643(4) . ?
Zn6 N11 2.005(11) . ?
Zn6 N12 2.080(11) . ?
Zn6 S4 2.321(3) . ?
Zn6 S5 2.328(3) . ?
Zn6 S6 2.743(3) . ?
S1 C1 1.779(12) . ?
S2 C17 1.773(13) . ?
S3 C31 1.791(13) . ?
S4 C47 1.788(12) . ?
S5 C61 1.752(14) . ?
S6 C77 1.774(11) . ?
N1 C7 1.242(16) . ?
N1 C8 1.483(16) . ?
N2 C11 1.263(16) . ?
N2 C10 1.488(16) . ?
N3 C18 1.311(16) . ?
N3 C19 1.474(16) . ?
N4 C22 1.295(16) . ?
N4 C21 1.511(17) . ?
N5 C37 1.241(18) . ?
N5 C38 1.47(2) . ?
N6 C41 1.28(2) . ?
N6 C40 1.474(19) . ?
N7 C48 1.272(16) . ?
N7 C49 1.445(17) . ?
N8 C52 1.303(17) . ?
N8 C51 1.478(19) . ?
N9 C67 1.24(2) . ?
N9 C68 1.453(18) . ?
N10 C71 1.282(16) . ?
N10 C70 1.455(17) . ?
N11 C78 1.291(16) . ?
N11 C79 1.484(16) . ?
N12 C82 1.288(18) . ?
N12 C81 1.486(18) . ?
C1 C2 1.379(18) . ?
C1 C6 1.392(17) . ?
C2 C3 1.379(17) . ?
C2 C22 1.477(18) . ?
C3 C4 1.417(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(18) . ?
C4 C23 1.525(9) . ?
C5 C6 1.423(16) . ?
C5 H5A 0.9500 . ?
C6 C7 1.484(19) . ?
C7 H7A 0.9500 . ?
C8 C9 1.500(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.604(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.492(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(17) . ?
C12 C17 1.402(17) . ?
C13 C14 1.383(17) . ?
C13 H13A 0.9500 . ?
C14 C15 1.418(18) . ?
C14 C27 1.516(9) . ?
C15 C16 1.409(17) . ?
C15 H15A 0.9500 . ?
C16 C17 1.416(16) . ?
C16 C18 1.458(18) . ?
C18 H18A 0.9500 . ?
C19 C20 1.52(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.41(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9500 . ?
C23 C25A 1.505(10) . ?
C23 C24A 1.507(10) . ?
C23 C25 1.515(11) . ?
C23 C26A 1.521(10) . ?
C23 C24 1.521(11) . ?
C23 C26 1.522(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 C30 1.511(10) . ?
C27 C28 1.524(10) . ?
C27 C29 1.524(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.387(19) . ?
C31 C36 1.40(2) . ?
C32 C33 1.398(19) . ?
C32 C52 1.44(2) . ?
C33 C34 1.36(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.39(2) . ?
C34 C53 1.511(10) . ?
C35 C36 1.398(19) . ?
C35 H35A 0.9500 . ?
C36 C37 1.48(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.48(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.50(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.56(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.37(2) . ?
C42 C47 1.406(18) . ?
C43 C44 1.42(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.40(2) . ?
C44 C57 1.510(10) . ?
C45 C46 1.423(19) . ?
C45 H45A 0.9500 . ?
C46 C47 1.387(18) . ?
C46 C48 1.44(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.583(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.46(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.512(10) . ?
C53 C55 1.512(10) . ?
C53 C56 1.518(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.504(10) . ?
C57 C59A 1.507(11) . ?
C57 C60 1.511(10) . ?
C57 C60A 1.512(10) . ?
C57 C58 1.537(11) . ?
C57 C58A 1.538(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 C62 1.41(2) . ?
C61 C66 1.43(2) . ?
C62 C63 1.43(2) . ?
C62 C82 1.47(2) . ?
C63 C64 1.31(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.38(2) . ?
C64 C83 1.527(10) . ?
C65 C66 1.42(2) . ?
C65 H65A 0.9500 . ?
C66 C67 1.44(2) . ?
C67 H67A 0.9500 . ?
C68 C69 1.56(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.47(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.465(18) . ?
C71 H71A 0.9500 . ?
C72 C77 1.402(16) . ?
C72 C73 1.418(16) . ?
C73 C74 1.400(18) . ?
C73 H73A 0.9500 . ?
C74 C75 1.398(18) . ?
C74 C87 1.519(9) . ?
C75 C76 1.417(16) . ?
C75 H75A 0.9500 . ?
C76 C77 1.422(17) . ?
C76 C78 1.463(18) . ?
C78 H78A 0.9500 . ?
C79 C80 1.52(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.48(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9500 . ?
C83 C86 1.511(10) . ?
C83 C85 1.511(10) . ?
C83 C84 1.515(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.517(10) . ?
C87 C90 1.523(9) . ?
C87 C89 1.527(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C100 O102 1.240(16) . ?
C100 O100 1.254(16) . ?
C100 O101 1.260(15) . ?
Cl1 O1B 1.391(10) . ?
Cl1 O1D 1.391(10) . ?
Cl1 O1A 1.394(11) . ?
Cl1 O1C 1.396(10) . ?
Cl2 O2D 1.370(11) . ?
Cl2 O2B 1.375(10) . ?
Cl2 O2C 1.393(11) . ?
Cl2 O2A 1.441(11) . ?
Cl3 O3A 1.347(10) . ?
Cl3 O3D 1.367(10) . ?
Cl3 O3C 1.411(11) . ?
Cl3 O3B 1.442(11) . ?
Cl4 O4A 1.367(10) . ?
Cl4 O4B 1.384(11) . ?
Cl4 O4C 1.402(11) . ?
Cl4 O4D 1.417(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn2 S1 C1 142.8(5) . . . . ?
N1 Zn2 S1 C1 46.2(5) . . . . ?
S6 Zn2 S1 C1 -61.9(5) . . . . ?
S2 Zn2 S1 C1 -138.7(4) . . . . ?
N2 Zn2 S1 Zn1 -114.8(3) . . . . ?
N1 Zn2 S1 Zn1 148.6(3) . . . . ?
S6 Zn2 S1 Zn1 40.43(17) . . . . ?
S2 Zn2 S1 Zn1 -36.32(11) . . . . ?
N3 Zn1 S1 C1 -140.8(6) . . . . ?
N4 Zn1 S1 C1 -49.5(5) . . . . ?
O100 Zn1 S1 C1 45.6(5) . . . . ?
S2 Zn1 S1 C1 140.2(4) . . . . ?
N3 Zn1 S1 Zn2 116.0(4) . . . . ?
N4 Zn1 S1 Zn2 -152.8(3) . . . . ?
O100 Zn1 S1 Zn2 -57.7(3) . . . . ?
S2 Zn1 S1 Zn2 36.95(10) . . . . ?
N7 Zn4 S2 C17 -87.7(5) . . . . ?
N8 Zn4 S2 C17 14.4(6) . . . . ?
S3 Zn4 S2 C17 118.8(4) . . . . ?
S4 Zn4 S2 C17 -167.3(4) . . . . ?
N7 Zn4 S2 Zn1 170.3(3) . . . . ?
N8 Zn4 S2 Zn1 -87.6(4) . . . . ?
S3 Zn4 S2 Zn1 16.9(2) . . . . ?
S4 Zn4 S2 Zn1 90.73(14) . . . . ?
N7 Zn4 S2 Zn2 46.7(5) . . . . ?
N8 Zn4 S2 Zn2 148.8(4) . . . . ?
S3 Zn4 S2 Zn2 -106.8(3) . . . . ?
S4 Zn4 S2 Zn2 -32.9(3) . . . . ?
N3 Zn1 S2 C17 -56.8(5) . . . . ?
N4 Zn1 S2 C17 12.6(14) . . . . ?
O100 Zn1 S2 C17 159.5(5) . . . . ?
S1 Zn1 S2 C17 62.7(4) . . . . ?
N3 Zn1 S2 Zn4 53.7(3) . . . . ?
N4 Zn1 S2 Zn4 123.0(13) . . . . ?
O100 Zn1 S2 Zn4 -90.0(3) . . . . ?
S1 Zn1 S2 Zn4 173.12(15) . . . . ?
N3 Zn1 S2 Zn2 -150.9(3) . . . . ?
N4 Zn1 S2 Zn2 -81.6(13) . . . . ?
O100 Zn1 S2 Zn2 65.4(3) . . . . ?
S1 Zn1 S2 Zn2 -31.44(10) . . . . ?
N2 Zn2 S2 C17 55.0(5) . . . . ?
S1 Zn2 S2 C17 -59.4(4) . . . . ?
S6 Zn2 S2 C17 168.4(4) . . . . ?
N2 Zn2 S2 Zn4 -81.6(4) . . . . ?
S1 Zn2 S2 Zn4 163.9(3) . . . . ?
S6 Zn2 S2 Zn4 31.8(3) . . . . ?
N2 Zn2 S2 Zn1 146.2(3) . . . . ?
S1 Zn2 S2 Zn1 31.76(10) . . . . ?
S6 Zn2 S2 Zn1 -100.40(11) . . . . ?
N7 Zn4 S3 C31 136.4(5) . . . . ?
N8 Zn4 S3 C31 42.1(5) . . . . ?
S2 Zn4 S3 C31 -69.5(5) . . . . ?
S4 Zn4 S3 C31 -146.0(4) . . . . ?
N7 Zn4 S3 Zn3 -116.8(3) . . . . ?
N8 Zn4 S3 Zn3 148.9(3) . . . . ?
S2 Zn4 S3 Zn3 37.30(19) . . . . ?
S4 Zn4 S3 Zn3 -39.19(12) . . . . ?
N6 Zn3 S3 C31 -135.8(6) . . . . ?
O101 Zn3 S3 C31 54.2(6) . . . . ?
N5 Zn3 S3 C31 -41.5(6) . . . . ?
S4 Zn3 S3 C31 146.4(5) . . . . ?
N6 Zn3 S3 Zn4 116.4(4) . . . . ?
O101 Zn3 S3 Zn4 -53.7(3) . . . . ?
N5 Zn3 S3 Zn4 -149.3(4) . . . . ?
S4 Zn3 S3 Zn4 38.58(11) . . . . ?
N11 Zn6 S4 C47 -91.3(6) . . . . ?
N12 Zn6 S4 C47 11.2(6) . . . . ?
S5 Zn6 S4 C47 112.8(5) . . . . ?
S6 Zn6 S4 C47 -171.3(5) . . . . ?
N11 Zn6 S4 Zn4 26.2(4) . . . . ?
N12 Zn6 S4 Zn4 128.7(4) . . . . ?
S5 Zn6 S4 Zn4 -129.7(2) . . . . ?
S6 Zn6 S4 Zn4 -53.7(2) . . . . ?
N11 Zn6 S4 Zn3 162.6(3) . . . . ?
N12 Zn6 S4 Zn3 -94.9(4) . . . . ?
S5 Zn6 S4 Zn3 6.7(2) . . . . ?
S6 Zn6 S4 Zn3 82.64(17) . . . . ?
N7 Zn4 S4 C47 55.0(5) . . . . ?
N8 Zn4 S4 C47 -16.9(18) . . . . ?
S3 Zn4 S4 C47 -59.2(4) . . . . ?
S2 Zn4 S4 C47 171.0(5) . . . . ?
N7 Zn4 S4 Zn6 -65.5(4) . . . . ?
N8 Zn4 S4 Zn6 -137.5(17) . . . . ?
S3 Zn4 S4 Zn6 -179.7(3) . . . . ?
S2 Zn4 S4 Zn6 50.4(3) . . . . ?
N7 Zn4 S4 Zn3 147.1(3) . . . . ?
N8 Zn4 S4 Zn3 75.2(17) . . . . ?
S3 Zn4 S4 Zn3 32.87(10) . . . . ?
S2 Zn4 S4 Zn3 -96.94(11) . . . . ?
N6 Zn3 S4 C47 -57.3(6) . . . . ?
O101 Zn3 S4 C47 167.3(5) . . . . ?
N5 Zn3 S4 C47 19.8(18) . . . . ?
S3 Zn3 S4 C47 60.9(4) . . . . ?
N6 Zn3 S4 Zn6 54.0(4) . . . . ?
O101 Zn3 S4 Zn6 -81.4(3) . . . . ?
N5 Zn3 S4 Zn6 131.0(17) . . . . ?
S3 Zn3 S4 Zn6 172.13(19) . . . . ?
N6 Zn3 S4 Zn4 -151.0(4) . . . . ?
O101 Zn3 S4 Zn4 73.6(3) . . . . ?
N5 Zn3 S4 Zn4 -73.9(17) . . . . ?
S3 Zn3 S4 Zn4 -32.86(10) . . . . ?
N11 Zn6 S5 C61 140.7(6) . . . . ?
N12 Zn6 S5 C61 45.2(5) . . . . ?
S4 Zn6 S5 C61 -63.0(5) . . . . ?
S6 Zn6 S5 C61 -142.2(5) . . . . ?
N11 Zn6 S5 Zn5 -113.5(4) . . . . ?
N12 Zn6 S5 Zn5 151.0(3) . . . . ?
S4 Zn6 S5 Zn5 42.84(17) . . . . ?
S6 Zn6 S5 Zn5 -36.38(11) . . . . ?
N10 Zn5 S5 C61 -137.3(5) . . . . ?
O102 Zn5 S5 C61 46.9(6) . . . . ?
N9 Zn5 S5 C61 -44.9(5) . . . . ?
S6 Zn5 S5 C61 142.5(4) . . . . ?
N10 Zn5 S5 Zn6 118.0(4) . . . . ?
O102 Zn5 S5 Zn6 -57.8(4) . . . . ?
N9 Zn5 S5 Zn6 -149.6(3) . . . . ?
S6 Zn5 S5 Zn6 37.79(11) . . . . ?
N2 Zn2 S6 C77 -80.7(5) . . . . ?
N1 Zn2 S6 C77 21.1(5) . . . . ?
S1 Zn2 S6 C77 124.0(4) . . . . ?
S2 Zn2 S6 C77 -161.0(4) . . . . ?
N2 Zn2 S6 Zn5 172.2(3) . . . . ?
N1 Zn2 S6 Zn5 -86.0(3) . . . . ?
S1 Zn2 S6 Zn5 16.9(2) . . . . ?
S2 Zn2 S6 Zn5 91.92(15) . . . . ?
N2 Zn2 S6 Zn6 41.6(4) . . . . ?
N1 Zn2 S6 Zn6 143.4(4) . . . . ?
S1 Zn2 S6 Zn6 -113.7(2) . . . . ?
S2 Zn2 S6 Zn6 -38.7(2) . . . . ?
N10 Zn5 S6 C77 -54.6(5) . . . . ?
O102 Zn5 S6 C77 174.1(6) . . . . ?
N9 Zn5 S6 C77 20.6(18) . . . . ?
S5 Zn5 S6 C77 61.8(4) . . . . ?
N10 Zn5 S6 Zn2 58.1(3) . . . . ?
O102 Zn5 S6 Zn2 -73.3(4) . . . . ?
N9 Zn5 S6 Zn2 133.3(17) . . . . ?
S5 Zn5 S6 Zn2 174.50(15) . . . . ?
N10 Zn5 S6 Zn6 -148.1(3) . . . . ?
O102 Zn5 S6 Zn6 80.6(4) . . . . ?
N9 Zn5 S6 Zn6 -72.9(17) . . . . ?
S5 Zn5 S6 Zn6 -31.70(9) . . . . ?
N11 Zn6 S6 C77 56.1(5) . . . . ?
N12 Zn6 S6 C77 -18.5(19) . . . . ?
S4 Zn6 S6 C77 174.3(4) . . . . ?
S5 Zn6 S6 C77 -61.3(4) . . . . ?
N11 Zn6 S6 Zn2 -69.2(4) . . . . ?
N12 Zn6 S6 Zn2 -143.8(18) . . . . ?
S4 Zn6 S6 Zn2 48.9(3) . . . . ?
S5 Zn6 S6 Zn2 173.4(3) . . . . ?
N11 Zn6 S6 Zn5 149.7(3) . . . . ?
N12 Zn6 S6 Zn5 75.1(18) . . . . ?
S4 Zn6 S6 Zn5 -92.15(11) . . . . ?
S5 Zn6 S6 Zn5 32.28(10) . . . . ?
N2 Zn2 N1 C7 -143.2(10) . . . . ?
S1 Zn2 N1 C7 -30.1(10) . . . . ?
S6 Zn2 N1 C7 102.1(10) . . . . ?
N2 Zn2 N1 C8 34.2(9) . . . . ?
S1 Zn2 N1 C8 147.3(8) . . . . ?
S6 Zn2 N1 C8 -80.5(8) . . . . ?
N1 Zn2 N2 C11 132.5(12) . . . . ?
S1 Zn2 N2 C11 39.0(12) . . . . ?
S6 Zn2 N2 C11 -120.9(11) . . . . ?
S2 Zn2 N2 C11 -38.8(11) . . . . ?
N1 Zn2 N2 C10 -42.0(9) . . . . ?
S1 Zn2 N2 C10 -135.5(8) . . . . ?
S6 Zn2 N2 C10 64.6(9) . . . . ?
S2 Zn2 N2 C10 146.7(9) . . . . ?
N4 Zn1 N3 C18 -127.3(11) . . . . ?
O100 Zn1 N3 C18 132.1(11) . . . . ?
S1 Zn1 N3 C18 -37.2(12) . . . . ?
S2 Zn1 N3 C18 40.8(11) . . . . ?
N4 Zn1 N3 C19 46.9(9) . . . . ?
O100 Zn1 N3 C19 -53.8(12) . . . . ?
S1 Zn1 N3 C19 137.0(8) . . . . ?
S2 Zn1 N3 C19 -145.0(9) . . . . ?
N3 Zn1 N4 C22 151.9(12) . . . . ?
O100 Zn1 N4 C22 -63.6(13) . . . . ?
S1 Zn1 N4 C22 33.9(12) . . . . ?
S2 Zn1 N4 C22 83.4(18) . . . . ?
N3 Zn1 N4 C21 -35.1(11) . . . . ?
O100 Zn1 N4 C21 109.3(11) . . . . ?
S1 Zn1 N4 C21 -153.2(11) . . . . ?
S2 Zn1 N4 C21 -103.7(16) . . . . ?
N6 Zn3 N5 C37 142.9(14) . . . . ?
O101 Zn3 N5 C37 -80.9(14) . . . . ?
S3 Zn3 N5 C37 26.5(14) . . . . ?
S4 Zn3 N5 C37 67(2) . . . . ?
N6 Zn3 N5 C38 -37.6(13) . . . . ?
O101 Zn3 N5 C38 98.7(12) . . . . ?
S3 Zn3 N5 C38 -154.0(12) . . . . ?
S4 Zn3 N5 C38 -113.8(18) . . . . ?
O101 Zn3 N6 C41 133.4(12) . . . . ?
N5 Zn3 N6 C41 -126.5(13) . . . . ?
S3 Zn3 N6 C41 -32.9(14) . . . . ?
S4 Zn3 N6 C41 41.8(13) . . . . ?
O101 Zn3 N6 C40 -54.2(12) . . . . ?
N5 Zn3 N6 C40 45.9(10) . . . . ?
S3 Zn3 N6 C40 139.4(9) . . . . ?
S4 Zn3 N6 C40 -145.9(10) . . . . ?
N8 Zn4 N7 C48 127.2(10) . . . . ?
S3 Zn4 N7 C48 34.7(11) . . . . ?
S2 Zn4 N7 C48 -123.0(10) . . . . ?
S4 Zn4 N7 C48 -41.4(10) . . . . ?
N8 Zn4 N7 C49 -44.8(8) . . . . ?
S3 Zn4 N7 C49 -137.3(7) . . . . ?
S2 Zn4 N7 C49 65.0(8) . . . . ?
S4 Zn4 N7 C49 146.6(8) . . . . ?
N7 Zn4 N8 C52 -138.8(10) . . . . ?
S3 Zn4 N8 C52 -26.5(10) . . . . ?
S2 Zn4 N8 C52 103.8(10) . . . . ?
S4 Zn4 N8 C52 -68(2) . . . . ?
N7 Zn4 N8 C51 41.7(9) . . . . ?
S3 Zn4 N8 C51 154.0(9) . . . . ?
S2 Zn4 N8 C51 -75.7(9) . . . . ?
S4 Zn4 N8 C51 112.5(16) . . . . ?
N10 Zn5 N9 C67 146.3(13) . . . . ?
O102 Zn5 N9 C67 -81.9(13) . . . . ?
S5 Zn5 N9 C67 31.1(13) . . . . ?
S6 Zn5 N9 C67 72(2) . . . . ?
N10 Zn5 N9 C68 -44.1(11) . . . . ?
O102 Zn5 N9 C68 87.7(11) . . . . ?
S5 Zn5 N9 C68 -159.3(10) . . . . ?
S6 Zn5 N9 C68 -118.6(18) . . . . ?
O102 Zn5 N10 C71 137.0(11) . . . . ?
N9 Zn5 N10 C71 -128.4(11) . . . . ?
S5 Zn5 N10 C71 -37.8(12) . . . . ?
S6 Zn5 N10 C71 40.7(11) . . . . ?
O102 Zn5 N10 C70 -50.0(11) . . . . ?
N9 Zn5 N10 C70 44.6(10) . . . . ?
S5 Zn5 N10 C70 135.2(8) . . . . ?
S6 Zn5 N10 C70 -146.3(9) . . . . ?
N12 Zn6 N11 C78 127.8(12) . . . . ?
S4 Zn6 N11 C78 -123.8(11) . . . . ?
S5 Zn6 N11 C78 33.9(12) . . . . ?
S6 Zn6 N11 C78 -41.7(11) . . . . ?
N12 Zn6 N11 C79 -41.3(10) . . . . ?
S4 Zn6 N11 C79 67.0(10) . . . . ?
S5 Zn6 N11 C79 -135.3(9) . . . . ?
S6 Zn6 N11 C79 149.1(9) . . . . ?
N11 Zn6 N12 C82 -144.4(10) . . . . ?
S4 Zn6 N12 C82 96.0(10) . . . . ?
S5 Zn6 N12 C82 -28.8(10) . . . . ?
S6 Zn6 N12 C82 -71(2) . . . . ?
N11 Zn6 N12 C81 36.5(9) . . . . ?
S4 Zn6 N12 C81 -83.1(8) . . . . ?
S5 Zn6 N12 C81 152.1(8) . . . . ?
S6 Zn6 N12 C81 110.0(18) . . . . ?
Zn2 S1 C1 C2 145.2(10) . . . . ?
Zn1 S1 C1 C2 47.6(11) . . . . ?
Zn2 S1 C1 C6 -43.4(11) . . . . ?
Zn1 S1 C1 C6 -141.0(10) . . . . ?
C6 C1 C2 C3 0.8(19) . . . . ?
S1 C1 C2 C3 172.4(10) . . . . ?
C6 C1 C2 C22 179.1(13) . . . . ?
S1 C1 C2 C22 -9(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C22 C2 C3 C4 -178.4(13) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 C23 -179.6(12) . . . . ?
C3 C4 C5 C6 -1.0(19) . . . . ?
C23 C4 C5 C6 178.5(12) . . . . ?
C2 C1 C6 C5 -1.8(18) . . . . ?
S1 C1 C6 C5 -173.4(9) . . . . ?
C2 C1 C6 C7 177.7(12) . . . . ?
S1 C1 C6 C7 6.1(19) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 C7 -177.6(12) . . . . ?
C8 N1 C7 C6 177.1(12) . . . . ?
Zn2 N1 C7 C6 -5.6(19) . . . . ?
C1 C6 C7 N1 29(2) . . . . ?
C5 C6 C7 N1 -152.0(13) . . . . ?
C7 N1 C8 C9 127.2(13) . . . . ?
Zn2 N1 C8 C9 -50.3(13) . . . . ?
N1 C8 C9 C10 70.0(15) . . . . ?
C11 N2 C10 C9 -112.4(13) . . . . ?
Zn2 N2 C10 C9 62.9(12) . . . . ?
C8 C9 C10 N2 -76.4(14) . . . . ?
C10 N2 C11 C12 174.3(12) . . . . ?
Zn2 N2 C11 C12 0(2) . . . . ?
N2 C11 C12 C13 -146.9(14) . . . . ?
N2 C11 C12 C17 31(2) . . . . ?
C17 C12 C13 C14 0(2) . . . . ?
C11 C12 C13 C14 178.7(12) . . . . ?
C12 C13 C14 C15 -5.4(19) . . . . ?
C12 C13 C14 C27 175.7(12) . . . . ?
C13 C14 C15 C16 5.2(18) . . . . ?
C27 C14 C15 C16 -175.8(11) . . . . ?
C14 C15 C16 C17 -0.3(18) . . . . ?
C14 C15 C16 C18 -178.0(11) . . . . ?
C13 C12 C17 C16 4.5(18) . . . . ?
C11 C12 C17 C16 -173.4(12) . . . . ?
C13 C12 C17 S2 -169.0(10) . . . . ?
C11 C12 C17 S2 13.0(18) . . . . ?
C15 C16 C17 C12 -4.6(16) . . . . ?
C18 C16 C17 C12 172.8(11) . . . . ?
C15 C16 C17 S2 168.8(9) . . . . ?
C18 C16 C17 S2 -13.8(16) . . . . ?
Zn4 S2 C17 C12 107.1(9) . . . . ?
Zn1 S2 C17 C12 -131.8(9) . . . . ?
Zn2 S2 C17 C12 -52.3(10) . . . . ?
Zn4 S2 C17 C16 -66.1(9) . . . . ?
Zn1 S2 C17 C16 55.0(9) . . . . ?
Zn2 S2 C17 C16 134.5(9) . . . . ?
C19 N3 C18 C16 -174.2(12) . . . . ?
Zn1 N3 C18 C16 -0.2(19) . . . . ?
C15 C16 C18 N3 146.3(13) . . . . ?
C17 C16 C18 N3 -31(2) . . . . ?
C18 N3 C19 C20 109.0(14) . . . . ?
Zn1 N3 C19 C20 -65.8(14) . . . . ?
N3 C19 C20 C21 71(2) . . . . ?
C19 C20 C21 N4 -59(2) . . . . ?
C22 N4 C21 C20 -142.3(16) . . . . ?
Zn1 N4 C21 C20 44(2) . . . . ?
C21 N4 C22 C2 -171.7(14) . . . . ?
Zn1 N4 C22 C2 1(2) . . . . ?
C3 C2 C22 N4 153.2(14) . . . . ?
C1 C2 C22 N4 -25(2) . . . . ?
C5 C4 C23 C25A -116.0(16) . . . . ?
C3 C4 C23 C25A 63.5(17) . . . . ?
C5 C4 C23 C24A 124.3(16) . . . . ?
C3 C4 C23 C24A -56.2(18) . . . . ?
C5 C4 C23 C25 72.8(19) . . . . ?
C3 C4 C23 C25 -107.7(18) . . . . ?
C5 C4 C23 C26A 3.3(19) . . . . ?
C3 C4 C23 C26A -177.2(15) . . . . ?
C5 C4 C23 C24 -46.5(19) . . . . ?
C3 C4 C23 C24 133.0(17) . . . . ?
C5 C4 C23 C26 -165.5(16) . . . . ?
C3 C4 C23 C26 14(2) . . . . ?
C13 C14 C27 C30 21.2(17) . . . . ?
C15 C14 C27 C30 -157.7(12) . . . . ?
C13 C14 C27 C28 -98.7(14) . . . . ?
C15 C14 C27 C28 82.4(14) . . . . ?
C13 C14 C27 C29 143.1(13) . . . . ?
C15 C14 C27 C29 -35.8(15) . . . . ?
Zn4 S3 C31 C32 -42.8(10) . . . . ?
Zn3 S3 C31 C32 -144.4(9) . . . . ?
Zn4 S3 C31 C36 143.9(9) . . . . ?
Zn3 S3 C31 C36 42.3(10) . . . . ?
C36 C31 C32 C33 4.5(18) . . . . ?
S3 C31 C32 C33 -168.8(9) . . . . ?
C36 C31 C32 C52 -174.9(12) . . . . ?
S3 C31 C32 C52 11.8(18) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C52 C32 C33 C34 176.3(13) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32 C33 C34 C53 -179.8(13) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C53 C34 C35 C36 -177.7(13) . . . . ?
C34 C35 C36 C31 -1(2) . . . . ?
C34 C35 C36 C37 -178.3(14) . . . . ?
C32 C31 C36 C35 -2.4(18) . . . . ?
S3 C31 C36 C35 171.0(10) . . . . ?
C32 C31 C36 C37 173.8(13) . . . . ?
S3 C31 C36 C37 -12.9(19) . . . . ?
C38 N5 C37 C36 -177.2(16) . . . . ?
Zn3 N5 C37 C36 2(2) . . . . ?
C35 C36 C37 N5 158.5(16) . . . . ?
C31 C36 C37 N5 -18(3) . . . . ?
C37 N5 C38 C39 -129.4(17) . . . . ?
Zn3 N5 C38 C39 51(2) . . . . ?
N5 C38 C39 C40 -66(2) . . . . ?
C41 N6 C40 C39 109.5(16) . . . . ?
Zn3 N6 C40 C39 -64.0(16) . . . . ?
C38 C39 C40 N6 70(2) . . . . ?
C40 N6 C41 C42 -176.4(12) . . . . ?
Zn3 N6 C41 C42 -4(2) . . . . ?
N6 C41 C42 C43 150.9(15) . . . . ?
N6 C41 C42 C47 -27(2) . . . . ?
C47 C42 C43 C44 4(2) . . . . ?
C41 C42 C43 C44 -173.9(13) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C42 C43 C44 C57 -176.8(14) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C57 C44 C45 C46 176.9(13) . . . . ?
C44 C45 C46 C47 -4(2) . . . . ?
C44 C45 C46 C48 176.6(13) . . . . ?
C45 C46 C47 C42 7.6(17) . . . . ?
C48 C46 C47 C42 -173.2(12) . . . . ?
C45 C46 C47 S4 -165.5(10) . . . . ?
C48 C46 C47 S4 13.8(17) . . . . ?
C43 C42 C47 C46 -7.7(18) . . . . ?
C41 C42 C47 C46 169.9(11) . . . . ?
C43 C42 C47 S4 165.3(10) . . . . ?
C41 C42 C47 S4 -17.1(17) . . . . ?
Zn6 S4 C47 C46 94.7(10) . . . . ?
Zn4 S4 C47 C46 -52.9(10) . . . . ?
Zn3 S4 C47 C46 -133.1(10) . . . . ?
Zn6 S4 C47 C42 -78.2(11) . . . . ?
Zn4 S4 C47 C42 134.2(10) . . . . ?
Zn3 S4 C47 C42 54.1(10) . . . . ?
C49 N7 C48 C46 175.3(11) . . . . ?
Zn4 N7 C48 C46 3.9(18) . . . . ?
C47 C46 C48 N7 28(2) . . . . ?
C45 C46 C48 N7 -153.1(13) . . . . ?
C48 N7 C49 C50 -110.4(13) . . . . ?
Zn4 N7 C49 C50 62.2(12) . . . . ?
N7 C49 C50 C51 -71.7(16) . . . . ?
C49 C50 C51 N8 65.7(16) . . . . ?
C52 N8 C51 C50 124.7(13) . . . . ?
Zn4 N8 C51 C50 -55.8(13) . . . . ?
C51 N8 C52 C32 176.2(13) . . . . ?
Zn4 N8 C52 C32 -3(2) . . . . ?
C31 C32 C52 N8 19(2) . . . . ?
C33 C32 C52 N8 -160.1(13) . . . . ?
C33 C34 C53 C54 -167.4(14) . . . . ?
C35 C34 C53 C54 13.3(19) . . . . ?
C33 C34 C53 C55 70.6(17) . . . . ?
C35 C34 C53 C55 -108.8(16) . . . . ?
C33 C34 C53 C56 -47.4(18) . . . . ?
C35 C34 C53 C56 133.3(15) . . . . ?
C45 C44 C57 C59 8(2) . . . . ?
C43 C44 C57 C59 -175.0(17) . . . . ?
C45 C44 C57 C59A -167.4(18) . . . . ?
C43 C44 C57 C59A 9(2) . . . . ?
C45 C44 C57 C60 -122.0(17) . . . . ?
C43 C44 C57 C60 55(2) . . . . ?
C45 C44 C57 C60A 60(2) . . . . ?
C43 C44 C57 C60A -123.7(19) . . . . ?
C45 C44 C57 C58 125.1(18) . . . . ?
C43 C44 C57 C58 -58.4(18) . . . . ?
C45 C44 C57 C58A -53.0(19) . . . . ?
C43 C44 C57 C58A 123.5(19) . . . . ?
Zn6 S5 C61 C62 -45.4(10) . . . . ?
Zn5 S5 C61 C62 -144.6(9) . . . . ?
Zn6 S5 C61 C66 144.8(9) . . . . ?
Zn5 S5 C61 C66 45.6(10) . . . . ?
C66 C61 C62 C63 -1.9(17) . . . . ?
S5 C61 C62 C63 -172.0(10) . . . . ?
C66 C61 C62 C82 -178.1(12) . . . . ?
S5 C61 C62 C82 11.8(18) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
C82 C62 C63 C64 179.2(14) . . . . ?
C62 C63 C64 C65 -3(2) . . . . ?
C62 C63 C64 C83 177.5(13) . . . . ?
C63 C64 C65 C66 3(2) . . . . ?
C83 C64 C65 C66 -177.6(14) . . . . ?
C64 C65 C66 C61 -2(2) . . . . ?
C64 C65 C66 C67 -175.7(15) . . . . ?
C62 C61 C66 C65 1.8(18) . . . . ?
S5 C61 C66 C65 172.0(10) . . . . ?
C62 C61 C66 C67 174.5(13) . . . . ?
S5 C61 C66 C67 -15.2(18) . . . . ?
C68 N9 C67 C66 -172.0(16) . . . . ?
Zn5 N9 C67 C66 -2(3) . . . . ?
C65 C66 C67 N9 157.6(17) . . . . ?
C61 C66 C67 N9 -15(3) . . . . ?
C67 N9 C68 C69 -134.4(16) . . . . ?
Zn5 N9 C68 C69 55.1(17) . . . . ?
N9 C68 C69 C70 -65(2) . . . . ?
C71 N10 C70 C69 111.2(15) . . . . ?
Zn5 N10 C70 C69 -62.5(14) . . . . ?
C68 C69 C70 N10 70.2(18) . . . . ?
C70 N10 C71 C72 -174.9(12) . . . . ?
Zn5 N10 C71 C72 -2.2(19) . . . . ?
N10 C71 C72 C77 -29(2) . . . . ?
N10 C71 C72 C73 148.4(13) . . . . ?
C77 C72 C73 C74 3(2) . . . . ?
C71 C72 C73 C74 -174.8(12) . . . . ?
C72 C73 C74 C75 0.9(19) . . . . ?
C72 C73 C74 C87 -175.9(11) . . . . ?
C73 C74 C75 C76 -2.2(19) . . . . ?
C87 C74 C75 C76 174.6(11) . . . . ?
C74 C75 C76 C77 -0.3(18) . . . . ?
C74 C75 C76 C78 175.3(12) . . . . ?
C73 C72 C77 C76 -5.4(18) . . . . ?
C71 C72 C77 C76 172.0(11) . . . . ?
C73 C72 C77 S6 170.7(10) . . . . ?
C71 C72 C77 S6 -11.9(18) . . . . ?
C75 C76 C77 C72 4.1(17) . . . . ?
C78 C76 C77 C72 -170.8(12) . . . . ?
C75 C76 C77 S6 -172.1(9) . . . . ?
C78 C76 C77 S6 13.0(17) . . . . ?
Zn2 S6 C77 C72 -77.1(10) . . . . ?
Zn5 S6 C77 C72 51.5(10) . . . . ?
Zn6 S6 C77 C72 131.9(10) . . . . ?
Zn2 S6 C77 C76 98.9(9) . . . . ?
Zn5 S6 C77 C76 -132.5(9) . . . . ?
Zn6 S6 C77 C76 -52.0(9) . . . . ?
C79 N11 C78 C76 172.9(13) . . . . ?
Zn6 N11 C78 C76 4(2) . . . . ?
C75 C76 C78 N11 -146.2(14) . . . . ?
C77 C76 C78 N11 29(2) . . . . ?
C78 N11 C79 C80 -108.7(14) . . . . ?
Zn6 N11 C79 C80 61.8(14) . . . . ?
N11 C79 C80 C81 -72.3(16) . . . . ?
C79 C80 C81 N12 64.4(16) . . . . ?
C82 N12 C81 C80 131.2(14) . . . . ?
Zn6 N12 C81 C80 -49.6(14) . . . . ?
C81 N12 C82 C62 175.3(12) . . . . ?
Zn6 N12 C82 C62 -3.8(19) . . . . ?
C61 C62 C82 N12 22(2) . . . . ?
C63 C62 C82 N12 -154.3(13) . . . . ?
C63 C64 C83 C86 2(2) . . . . ?
C65 C64 C83 C86 -178.1(14) . . . . ?
C63 C64 C83 C85 123.1(17) . . . . ?
C65 C64 C83 C85 -56.7(18) . . . . ?
C63 C64 C83 C84 -118.5(17) . . . . ?
C65 C64 C83 C84 61.7(18) . . . . ?
C75 C74 C87 C88 -63.3(14) . . . . ?
C73 C74 C87 C88 113.4(13) . . . . ?
C75 C74 C87 C90 55.3(15) . . . . ?
C73 C74 C87 C90 -128.1(12) . . . . ?
C75 C74 C87 C89 177.1(11) . . . . ?
C73 C74 C87 C89 -6.2(16) . . . . ?
O102 C100 O100 Zn1 -159.6(11) . . . . ?
O101 C100 O100 Zn1 5.3(14) . . . . ?
N3 Zn1 O100 C100 -15.0(13) . . . . ?
N4 Zn1 O100 C100 -114.5(9) . . . . ?
S1 Zn1 O100 C100 155.4(8) . . . . ?
S2 Zn1 O100 C100 72.5(8) . . . . ?
O102 C100 O101 Zn3 6.9(15) . . . . ?
O100 C100 O101 Zn3 -157.6(10) . . . . ?
N6 Zn3 O101 C100 -20.4(12) . . . . ?
N5 Zn3 O101 C100 -119.8(9) . . . . ?
S3 Zn3 O101 C100 146.8(8) . . . . ?
S4 Zn3 O101 C100 66.7(9) . . . . ?
O100 C100 O102 Zn5 12.5(17) . . . . ?
O101 C100 O102 Zn5 -152.0(11) . . . . ?
N10 Zn5 O102 C100 -33.9(13) . . . . ?
N9 Zn5 O102 C100 -128.7(11) . . . . ?
S5 Zn5 O102 C100 141.0(10) . . . . ?
S6 Zn5 O102 C100 56.3(11) . . . . ?
