#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:30:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179532 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/01/4500104.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_4500104
loop_
_publ_author_name
'Xie, Jingli'
'Batten, Stuart R.'
'Zou, Yang'
'Ren, Xiaoming'
_publ_section_title
;
 Observation of in Situ Ligand Reactions during the Assembly of
 Crystalline Zn−S Clusters
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              16
_journal_paper_doi               10.1021/cg100926g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C106 H88 N2 S17 Zn8'
_chemical_formula_weight         2457.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.580(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   60.797(16)
_cell_length_b                   19.604(5)
_cell_length_c                   18.548(5)
_cell_measurement_reflns_used    24299
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.09
_cell_volume                     21576(10)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω 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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66394
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10000
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.935
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         24299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0968
_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)+(0.0000P)²+381.2153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                20399
_reflns_number_total             24299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100926g_si_003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.915876(14) 0.24720(4) 0.89634(5) 0.02328(19) Uani 1 1 d . . .
Zn2 Zn 0.853827(14) 0.25534(4) 0.78910(4) 0.01933(17) Uani 1 1 d . . .
Zn3 Zn 0.897147(15) 0.34745(4) 0.71408(5) 0.02360(19) Uani 1 1 d . . .
Zn4 Zn 0.895772(14) 0.15196(4) 0.71130(5) 0.02147(18) Uani 1 1 d . . .
Zn5 Zn 0.849524(14) 0.26040(4) 0.57814(5) 0.02030(18) Uani 1 1 d . . .
Zn6 Zn 0.836365(15) 0.41942(4) 0.68057(5) 0.02037(18) Uani 1 1 d . . .
Zn7 Zn 0.835773(14) 0.10256(4) 0.67422(5) 0.01943(18) Uani 1 1 d . . .
Zn8 Zn 0.907057(15) 0.24803(4) 0.55169(5) 0.02532(19) Uani 1 1 d . . .
S1 S 0.93739(3) 0.24280(11) 1.01358(11) 0.0296(4) Uani 1 1 d . . .
S2 S 0.91185(3) 0.13678(9) 0.83624(10) 0.0220(4) Uani 1 1 d . . .
S3 S 0.87879(3) 0.28585(9) 0.89873(10) 0.0201(3) Uani 1 1 d . . .
S4 S 0.92785(3) 0.32156(9) 0.81029(12) 0.0257(4) Uani 1 1 d . . .
S5 S 0.84058(3) 0.14170(9) 0.79518(10) 0.0202(4) Uani 1 1 d . . .
S6 S 0.82424(3) 0.33219(9) 0.75200(10) 0.0194(3) Uani 1 1 d . . .
S7 S 0.81593(4) 0.51731(10) 0.66697(12) 0.0293(4) Uani 1 1 d . . .
S8 S 0.87543(3) 0.44104(9) 0.73438(10) 0.0212(4) Uani 1 1 d . . .
S9 S 0.90879(5) 0.35837(11) 0.60039(13) 0.0391(6) Uani 1 1 d . . .
S10 S 0.92288(3) 0.16581(10) 0.63866(11) 0.0252(4) Uani 1 1 d . . .
S11 S 0.86978(3) 0.22325(9) 0.49127(10) 0.0236(4) Uani 1 1 d . . .
S12 S 0.82068(3) 0.17988(9) 0.57962(11) 0.0243(4) Uani 1 1 d . . .
S13 S 0.83619(3) 0.37154(9) 0.56087(10) 0.0215(4) Uani 1 1 d . . .
S14 S 0.87118(3) 0.06170(9) 0.66242(11) 0.0220(4) Uani 1 1 d . . .
S15 S 0.87383(3) 0.25111(8) 0.69487(10) 0.0188(3) Uani 1 1 d . . .
S16 S 0.75853(3) -0.13674(11) 0.56540(13) 0.0328(5) Uani 1 1 d . . .
N1 N 0.81180(10) 0.0267(3) 0.6474(3) 0.0193(12) Uani 1 1 d . . .
N2 N 0.92464(11) 0.2492(4) 0.4699(4) 0.0314(15) Uani 1 1 d . A .
C1 C 0.96500(16) 0.2531(7) 0.9985(5) 0.058(3) Uani 1 1 d . . .
C2 C 0.9784(2) 0.1945(12) 0.9961(8) 0.122(8) Uani 1 1 d . . .
H2 H 0.9726 0.1501 1.0010 0.147 Uiso 1 1 calc R . .
C3 C 1.0009(3) 0.2034(18) 0.9860(9) 0.186(17) Uani 1 1 d . . .
H3 H 1.0104 0.1653 0.9838 0.224 Uiso 1 1 calc R . .
C4 C 1.0087(3) 0.271(3) 0.9794(11) 0.25(3) Uani 1 1 d . . .
H4 H 1.0234 0.2780 0.9715 0.296 Uiso 1 1 calc R . .
C5 C 0.9956(3) 0.3250(19) 0.9843(14) 0.25(2) Uani 1 1 d . . .
H5 H 1.0014 0.3698 0.9822 0.297 Uiso 1 1 calc R . .
C6 C 0.9739(2) 0.3159(11) 0.9921(10) 0.139(10) Uani 1 1 d . . .
H6 H 0.9648 0.3550 0.9931 0.167 Uiso 1 1 calc R . .
C7 C 0.93952(13) 0.1052(4) 0.8331(4) 0.0255(16) Uani 1 1 d . . .
C8 C 0.94365(16) 0.0352(5) 0.8429(7) 0.048(3) Uani 1 1 d . . .
H8 H 0.9322 0.0058 0.8522 0.058 Uiso 1 1 calc R . .
C9 C 0.96449(18) 0.0090(5) 0.8391(8) 0.063(4) Uani 1 1 d . . .
H9 H 0.9670 -0.0388 0.8437 0.076 Uiso 1 1 calc R . .
C10 C 0.98161(17) 0.0511(5) 0.8289(6) 0.050(3) Uani 1 1 d . . .
H10 H 0.9961 0.0327 0.8287 0.060 Uiso 1 1 calc R . .
C11 C 0.97778(15) 0.1203(5) 0.8188(5) 0.037(2) Uani 1 1 d . . .
H11 H 0.9894 0.1496 0.8104 0.045 Uiso 1 1 calc R . .
C12 C 0.95632(14) 0.1471(4) 0.8213(5) 0.0306(18) Uani 1 1 d . . .
H12 H 0.9536 0.1946 0.8146 0.037 Uiso 1 1 calc R . .
C13 C 0.86876(12) 0.2377(4) 0.9679(4) 0.0225(15) Uani 1 1 d . . .
C14 C 0.87585(15) 0.1708(5) 0.9851(5) 0.036(2) Uani 1 1 d . . .
H14 H 0.8859 0.1492 0.9596 0.044 Uiso 1 1 calc R . .
C15 C 0.86807(18) 0.1362(6) 1.0400(6) 0.050(3) Uani 1 1 d . . .
H15 H 0.8726 0.0904 1.0518 0.060 Uiso 1 1 calc R . .
C16 C 0.85402(16) 0.1678(6) 1.0767(6) 0.048(3) Uani 1 1 d . . .
H16 H 0.8491 0.1441 1.1150 0.057 Uiso 1 1 calc R . .
C17 C 0.84662(17) 0.2337(6) 1.0598(5) 0.048(3) Uani 1 1 d . . .
H17 H 0.8367 0.2547 1.0861 0.058 Uiso 1 1 calc R . .
C18 C 0.85373(14) 0.2689(5) 1.0045(5) 0.0338(19) Uani 1 1 d . . .
H18 H 0.8484 0.3138 0.9916 0.041 Uiso 1 1 calc R . .
C19 C 0.93494(12) 0.4022(4) 0.8547(4) 0.0221(15) Uani 1 1 d . . .
C20 C 0.92319(15) 0.4284(4) 0.9035(4) 0.0309(18) Uani 1 1 d . . .
H20 H 0.9105 0.4044 0.9127 0.037 Uiso 1 1 calc R . .
C21 C 0.92972(19) 0.4909(5) 0.9407(6) 0.049(3) Uani 1 1 d . . .
H21 H 0.9215 0.5094 0.9741 0.059 Uiso 1 1 calc R . .
C22 C 0.94863(18) 0.5243(5) 0.9266(6) 0.047(3) Uani 1 1 d . . .
H22 H 0.9537 0.5653 0.9521 0.056 Uiso 1 1 calc R . .
C23 C 0.95977(16) 0.4987(5) 0.8769(6) 0.047(3) Uani 1 1 d . . .
H23 H 0.9723 0.5228 0.8666 0.056 Uiso 1 1 calc R . .
C24 C 0.95315(14) 0.4379(4) 0.8408(6) 0.037(2) Uani 1 1 d . . .
H24 H 0.9612 0.4205 0.8063 0.045 Uiso 1 1 calc R . .
C25 C 0.81385(12) 0.1491(4) 0.8188(4) 0.0221(15) Uani 1 1 d . . .
C26 C 0.81277(14) 0.1436(5) 0.8926(5) 0.0348(19) Uani 1 1 d . . .
H26 H 0.8262 0.1379 0.9294 0.042 Uiso 1 1 calc R . .
C27 C 0.79207(15) 0.1465(5) 0.9125(5) 0.040(2) Uani 1 1 d . . .
H27 H 0.7915 0.1432 0.9631 0.048 Uiso 1 1 calc R . .
C28 C 0.77277(16) 0.1540(5) 0.8609(6) 0.046(2) Uani 1 1 d . . .
H28 H 0.7587 0.1538 0.8751 0.055 Uiso 1 1 calc R . .
C29 C 0.77355(17) 0.1620(7) 0.7875(6) 0.059(3) Uani 1 1 d . . .
H29 H 0.7600 0.1693 0.7517 0.071 Uiso 1 1 calc R . .
C30 C 0.79414(15) 0.1596(5) 0.7653(6) 0.044(2) Uani 1 1 d . . .
H30 H 0.7947 0.1650 0.7148 0.052 Uiso 1 1 calc R . .
C31 C 0.82233(12) 0.3720(3) 0.8373(4) 0.0195(14) Uani 1 1 d . . .
C32 C 0.80558(13) 0.3498(5) 0.8729(5) 0.0328(19) Uani 1 1 d . . .
H32 H 0.7959 0.3132 0.8530 0.039 Uiso 1 1 calc R . .
C33 C 0.80322(14) 0.3822(5) 0.9380(5) 0.037(2) Uani 1 1 d . . .
H33 H 0.7920 0.3670 0.9628 0.045 Uiso 1 1 calc R . .
C34 C 0.81712(15) 0.4361(5) 0.9669(5) 0.038(2) Uani 1 1 d . . .
H34 H 0.8151 0.4588 1.0103 0.046 Uiso 1 1 calc R . .
C35 C 0.83402(16) 0.4569(4) 0.9319(4) 0.0342(19) Uani 1 1 d . . .
H35 H 0.8439 0.4929 0.9523 0.041 Uiso 1 1 calc R . .
C36 C 0.83642(13) 0.4253(4) 0.8673(4) 0.0267(16) Uani 1 1 d . . .
H36 H 0.8478 0.4403 0.8432 0.032 Uiso 1 1 calc R . .
C37 C 0.78912(14) 0.4964(4) 0.6848(5) 0.0297(18) Uani 1 1 d . . .
C38 C 0.78582(16) 0.4939(4) 0.7570(5) 0.0350(19) Uani 1 1 d . . .
H38 H 0.7983 0.5011 0.7971 0.042 Uiso 1 1 calc R . .
C39 C 0.76492(17) 0.4810(5) 0.7711(6) 0.047(3) Uani 1 1 d . . .
H39 H 0.7633 0.4782 0.8208 0.057 Uiso 1 1 calc R . .
C40 C 0.74630(17) 0.4721(6) 0.7144(7) 0.055(3) Uani 1 1 d . . .
H40 H 0.7317 0.4652 0.7239 0.066 Uiso 1 1 calc R . .
C41 C 0.74978(19) 0.4738(7) 0.6410(8) 0.069(4) Uani 1 1 d . . .
H41 H 0.7374 0.4660 0.6008 0.082 Uiso 1 1 calc R . .
C42 C 0.77058(15) 0.4863(5) 0.6272(5) 0.042(2) Uani 1 1 d . . .
H42 H 0.7724 0.4881 0.5776 0.050 Uiso 1 1 calc R . .
C43 C 0.88587(13) 0.5082(4) 0.6851(4) 0.0287(18) Uani 1 1 d . . .
C44 C 0.9050(2) 0.5441(7) 0.7216(7) 0.082(5) Uani 1 1 d . . .
H44 H 0.9118 0.5334 0.7714 0.098 Uiso 1 1 calc R . .
C45 C 0.9141(3) 0.5955(8) 0.6849(8) 0.118(8) Uani 1 1 d . . .
H45 H 0.9272 0.6193 0.7095 0.142 Uiso 1 1 calc R . .
C46 C 0.90400(19) 0.6119(6) 0.6128(7) 0.064(4) Uani 1 1 d . . .
H46 H 0.9103 0.6464 0.5876 0.077 Uiso 1 1 calc R . .
C47 C 0.88504(15) 0.5784(5) 0.5779(6) 0.042(2) Uani 1 1 d . . .
H47 H 0.8779 0.5909 0.5289 0.051 Uiso 1 1 calc R . .
C48 C 0.87595(14) 0.5258(4) 0.6136(5) 0.0332(19) Uani 1 1 d . . .
H48 H 0.8629 0.5021 0.5882 0.040 Uiso 1 1 calc R . .
C49 C 0.9373(2) 0.3827(7) 0.6266(6) 0.075(5) Uani 1 1 d . . .
C50 C 0.9546(2) 0.3364(9) 0.6477(9) 0.110(7) Uani 1 1 d . . .
H50 H 0.9518 0.2889 0.6507 0.132 Uiso 1 1 calc R . .
C51 C 0.9774(3) 0.3642(14) 0.6653(12) 0.171(13) Uani 1 1 d . . .
H51A H 0.9904 0.3367 0.6811 0.205 Uiso 1 1 calc R . .
C52 C 0.9784(3) 0.4377(10) 0.6566(8) 0.113(8) Uani 1 1 d . . .
H52 H 0.9931 0.4564 0.6609 0.136 Uiso 1 1 calc R . .
C53 C 0.9600(4) 0.4862(12) 0.6420(12) 0.128(7) Uiso 1 1 d . . .
H53 H 0.9609 0.5345 0.6451 0.153 Uiso 1 1 calc R . .
C54 C 0.9425(4) 0.4508(10) 0.6245(7) 0.146(11) Uani 1 1 d . . .
H54 H 0.9295 0.4777 0.6051 0.175 Uiso 1 1 calc R . .
C55 C 0.92351(13) 0.0842(4) 0.5949(4) 0.0273(17) Uani 1 1 d . . .
C56 C 0.94118(17) 0.0406(6) 0.6216(6) 0.058(3) Uani 1 1 d . . .
H56 H 0.9527 0.0539 0.6625 0.069 Uiso 1 1 calc R . .
C57 C 0.9423(2) -0.0226(7) 0.5892(8) 0.076(4) Uani 1 1 d . . .
H57 H 0.9541 -0.0531 0.6100 0.091 Uiso 1 1 calc R . .
C58 C 0.92680(18) -0.0419(6) 0.5284(6) 0.053(3) Uani 1 1 d . . .
H58 H 0.9284 -0.0843 0.5052 0.064 Uiso 1 1 calc R . .
C59 C 0.90878(16) -0.0004(4) 0.5002(5) 0.036(2) Uani 1 1 d . . .
H59 H 0.8976 -0.0143 0.4588 0.043 Uiso 1 1 calc R . .
C60 C 0.90719(15) 0.0632(5) 0.5339(5) 0.0348(19) Uani 1 1 d . . .
H60 H 0.8948 0.0923 0.5148 0.042 Uiso 1 1 calc R . .
C61 C 0.86313(14) 0.2794(4) 0.4128(5) 0.0307(18) Uani 1 1 d . . .
C62 C 0.8535(2) 0.2529(6) 0.3459(6) 0.063(3) Uani 1 1 d . . .
H62 H 0.8497 0.2058 0.3423 0.075 Uiso 1 1 calc R . .
C63 C 0.8491(3) 0.2922(9) 0.2833(7) 0.101(6) Uani 1 1 d . . .
H63 H 0.8420 0.2727 0.2372 0.121 Uiso 1 1 calc R . .
C64 C 0.8551(2) 0.3605(9) 0.2876(8) 0.081(4) Uani 1 1 d . . .
H64 H 0.8528 0.3876 0.2442 0.097 Uiso 1 1 calc R . .
C65 C 0.8642(2) 0.3882(6) 0.3538(7) 0.062(3) Uani 1 1 d . . .
H65 H 0.8678 0.4354 0.3568 0.074 Uiso 1 1 calc R . .
C66 C 0.8684(2) 0.3491(5) 0.4179(6) 0.054(3) Uani 1 1 d . . .
H66 H 0.8748 0.3692 0.4643 0.064 Uiso 1 1 calc R . .
C67 C 0.81838(14) 0.1345(4) 0.4939(4) 0.0278(17) Uani 1 1 d . . .
C68 C 0.8064(2) 0.1635(5) 0.4292(6) 0.060(3) Uani 1 1 d . . .
H68 H 0.7997 0.2072 0.4300 0.072 Uiso 1 1 calc R . .
C69 C 0.8041(3) 0.1286(7) 0.3638(6) 0.084(5) Uani 1 1 d . . .
H69 H 0.7950 0.1476 0.3203 0.101 Uiso 1 1 calc R . .
C70 C 0.8148(2) 0.0667(6) 0.3589(6) 0.057(3) Uani 1 1 d . . .
H70 H 0.8134 0.0443 0.3127 0.068 Uiso 1 1 calc R . .
C71 C 0.82711(17) 0.0391(5) 0.4217(5) 0.042(2) Uani 1 1 d . . .
H71 H 0.8345 -0.0033 0.4196 0.050 Uiso 1 1 calc R . .
C72 C 0.82910(15) 0.0721(5) 0.4894(4) 0.0345(19) Uani 1 1 d . . .
H72 H 0.8378 0.0519 0.5329 0.041 Uiso 1 1 calc R . .
C73 C 0.80734(14) 0.3608(4) 0.5134(4) 0.0257(16) Uani 1 1 d . . .
C74 C 0.80132(17) 0.3761(4) 0.4382(5) 0.040(2) Uani 1 1 d . . .
H74 H 0.8124 0.3916 0.4131 0.048 Uiso 1 1 calc R . .
C75 C 0.77915(19) 0.3689(5) 0.4000(6) 0.050(3) Uani 1 1 d . . .
H75 H 0.7752 0.3796 0.3489 0.061 Uiso 1 1 calc R . .
C76 C 0.76293(18) 0.3463(5) 0.4351(6) 0.047(3) Uani 1 1 d . . .
H76 H 0.7478 0.3407 0.4085 0.056 Uiso 1 1 calc R . .
C77 C 0.76878(16) 0.3318(5) 0.5098(6) 0.045(2) Uani 1 1 d . . .
H77 H 0.7576 0.3162 0.5345 0.054 Uiso 1 1 calc R . .
C78 C 0.79073(15) 0.3398(4) 0.5488(5) 0.035(2) Uani 1 1 d . . .
H78 H 0.7944 0.3308 0.6004 0.043 Uiso 1 1 calc R . .
C79 C 0.87988(12) -0.0099(4) 0.7221(4) 0.0235(16) Uani 1 1 d . . .
C80 C 0.87131(14) -0.0224(4) 0.7854(5) 0.0303(18) Uani 1 1 d . . .
H80 H 0.8618 0.0103 0.8011 0.036 Uiso 1 1 calc R . .
C81 C 0.87668(15) -0.0822(5) 0.8250(6) 0.041(2) Uani 1 1 d . . .
H81 H 0.8705 -0.0910 0.8668 0.050 Uiso 1 1 calc R . .
C82 C 0.8911(2) -0.1294(5) 0.8038(6) 0.056(3) Uani 1 1 d . . .
H82 H 0.8947 -0.1707 0.8306 0.067 Uiso 1 1 calc R . .
C83 C 0.9002(2) -0.1157(5) 0.7435(7) 0.063(3) Uani 1 1 d . . .
H83 H 0.9105 -0.1474 0.7299 0.075 Uiso 1 1 calc R . .
C84 C 0.89478(16) -0.0562(5) 0.7017(5) 0.041(2) Uani 1 1 d . . .
H84 H 0.9011 -0.0475 0.6601 0.049 Uiso 1 1 calc R . .
C85 C 0.79063(13) 0.0415(4) 0.6094(5) 0.0286(17) Uani 1 1 d . . .
H85 H 0.7868 0.0880 0.5995 0.034 Uiso 1 1 calc R . .
C86 C 0.77452(12) -0.0070(4) 0.5843(4) 0.0258(16) Uani 1 1 d . . .
H86 H 0.7601 0.0064 0.5571 0.031 Uiso 1 1 calc R . .
C87 C 0.77938(13) -0.0766(4) 0.5990(4) 0.0242(15) Uani 1 1 d . . .
C88 C 0.80107(12) -0.0920(3) 0.6394(4) 0.0240(16) Uani 1 1 d . . .
H88 H 0.8051 -0.1381 0.6515 0.029 Uiso 1 1 calc R . .
C89 C 0.81664(14) -0.0407(3) 0.6618(4) 0.0260(16) Uani 1 1 d . . .
H89 H 0.8313 -0.0528 0.6882 0.031 Uiso 1 1 calc R . .
C90 C 0.77037(14) -0.2109(4) 0.6156(5) 0.0312(18) Uani 1 1 d . . .
C91 C 0.78070(14) -0.2612(4) 0.5825(5) 0.0350(19) Uani 1 1 d . . .
H91 H 0.7807 -0.2584 0.5314 0.042 Uiso 1 1 calc R . .
C92 C 0.79106(17) -0.3158(4) 0.6240(6) 0.045(2) Uani 1 1 d . . .
H92 H 0.7983 -0.3503 0.6015 0.054 Uiso 1 1 calc R . .
C93 C 0.7909(2) -0.3201(5) 0.6977(6) 0.052(3) Uani 1 1 d . . .
H93 H 0.7979 -0.3577 0.7258 0.063 Uiso 1 1 calc R . .
C94 C 0.78050(19) -0.2703(4) 0.7316(6) 0.050(3) Uani 1 1 d . . .
H94 H 0.7809 -0.2732 0.7830 0.060 Uiso 1 1 calc R . .
C95 C 0.76949(15) -0.2156(4) 0.6904(5) 0.036(2) Uani 1 1 d . . .
H95 H 0.7616 -0.1826 0.7125 0.043 Uiso 1 1 calc R . .
C96 C 0.9249(3) 0.3045(5) 0.4286(7) 0.098(6) Uani 1 1 d . . .
H96 H 0.9184 0.3455 0.4420 0.118 Uiso 1 1 calc R . .
C97 C 0.9342(4) 0.3045(6) 0.3668(9) 0.122(8) Uani 1 1 d . A .
H97 H 0.9345 0.3456 0.3399 0.146 Uiso 1 1 calc R . .
C98 C 0.94300(17) 0.2472(6) 0.3442(5) 0.048(3) Uani 1 1 d . . .
C99 C 0.94336(19) 0.1923(7) 0.3869(5) 0.060(4) Uani 1 1 d . A .
H99 H 0.9500 0.1512 0.3749 0.072 Uiso 1 1 calc R . .
C100 C 0.93408(19) 0.1948(5) 0.4483(5) 0.050(3) Uani 1 1 d . . .
H100 H 0.9345 0.1545 0.4770 0.059 Uiso 1 1 calc R A .
S17A S 0.95389(11) 0.2279(3) 0.2652(3) 0.0454(14) Uani 0.50 1 d P A 1
C101 C 0.9746(3) 0.2932(9) 0.2695(11) 0.040(4) Uani 0.50 1 d P A 1
C102 C 0.9909(4) 0.3044(10) 0.3322(13) 0.053(6) Uani 0.50 1 d P . 1
C103 C 1.0074(7) 0.354(2) 0.332(2) 0.067(11) Uani 0.50 1 d P . 1
C104 C 1.0092(4) 0.3825(11) 0.2642(13) 0.039(5) Uiso 0.50 1 d P . 1
C105 C 0.9923(6) 0.3698(16) 0.1975(17) 0.047(7) Uani 0.50 1 d P . 1
C106 C 0.9755(3) 0.3248(9) 0.2035(10) 0.037(4) Uiso 0.50 1 d P . 1
S17B S 0.95021(10) 0.2625(3) 0.2549(3) 0.0377(12) Uani 0.50 1 d P A 2
C107 C 0.9726(3) 0.2015(8) 0.2649(10) 0.030(4) Uani 0.50 1 d P A 2
C108 C 0.9722(3) 0.1619(9) 0.2006(10) 0.035(4) Uani 0.50 1 d P . 2
C109 C 0.9902(3) 0.1158(11) 0.2045(13) 0.035(4) Uiso 0.50 1 d P . 2
C110 C 1.0075(3) 0.1099(10) 0.2669(11) 0.032(4) Uiso 0.50 1 d P . 2
C111 C 1.0078(3) 0.1526(9) 0.3276(11) 0.039(4) Uani 0.50 1 d P . 2
C112 C 0.9901(3) 0.1994(9) 0.3275(10) 0.032(4) Uani 0.50 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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
S1 Zn1 S3 109.98(8) . .
S1 Zn1 S4 117.70(8) . .
S3 Zn1 S4 104.18(7) . .
S1 Zn1 S2 112.60(8) . .
S3 Zn1 S2 106.90(7) . .
S4 Zn1 S2 104.64(7) . .
S6 Zn2 S3 113.87(7) . .
S6 Zn2 S15 107.20(7) . .
S3 Zn2 S15 108.35(7) . .
S6 Zn2 S5 111.80(7) . .
S3 Zn2 S5 111.16(7) . .
S15 Zn2 S5 103.81(7) . .
S8 Zn3 S4 115.60(7) . .
S8 Zn3 S15 108.24(7) . .
S4 Zn3 S15 107.28(7) . .
S8 Zn3 S9 111.10(8) . .
S4 Zn3 S9 110.74(9) . .
S15 Zn3 S9 103.01(7) . .
S2 Zn4 S15 109.84(7) . .
S2 Zn4 S10 112.87(8) . .
S15 Zn4 S10 106.22(7) . .
S2 Zn4 S14 112.26(7) . .
S15 Zn4 S14 106.06(7) . .
S10 Zn4 S14 109.20(7) . .
S13 Zn5 S11 114.58(7) . .
S13 Zn5 S15 109.31(7) . .
S11 Zn5 S15 106.86(7) . .
S13 Zn5 S12 112.98(8) . .
S11 Zn5 S12 107.60(7) . .
S15 Zn5 S12 104.90(7) . .
S7 Zn6 S6 116.19(8) . .
S7 Zn6 S8 111.36(8) . .
S6 Zn6 S8 107.08(7) . .
S7 Zn6 S13 109.55(8) . .
S6 Zn6 S13 107.08(7) . .
S8 Zn6 S13 104.90(7) . .
N1 Zn7 S5 113.77(18) . .
N1 Zn7 S12 98.32(17) . .
S5 Zn7 S12 116.98(7) . .
N1 Zn7 S14 110.14(17) . .
S5 Zn7 S14 106.06(7) . .
S12 Zn7 S14 111.53(8) . .
N2 Zn8 S10 108.6(2) . .
N2 Zn8 S9 106.9(2) . .
S10 Zn8 S9 113.25(9) . .
N2 Zn8 S11 104.8(2) . .
S10 Zn8 S11 113.34(7) . .
S9 Zn8 S11 109.45(9) . .
C1 S1 Zn1 102.2(3) . .
C7 S2 Zn4 101.8(3) . .
C7 S2 Zn1 108.7(3) . .
Zn4 S2 Zn1 108.79(8) . .
C13 S3 Zn2 103.3(2) . .
C13 S3 Zn1 108.3(2) . .
Zn2 S3 Zn1 109.86(8) . .
C19 S4 Zn3 103.4(3) . .
C19 S4 Zn1 108.0(3) . .
Zn3 S4 Zn1 109.46(8) . .
C25 S5 Zn7 109.5(3) . .
C25 S5 Zn2 105.8(2) . .
Zn7 S5 Zn2 103.63(7) . .
C31 S6 Zn2 102.4(2) . .
C31 S6 Zn6 105.4(2) . .
Zn2 S6 Zn6 108.43(8) . .
C37 S7 Zn6 106.6(3) . .
C43 S8 Zn3 102.6(3) . .
C43 S8 Zn6 110.2(3) . .
Zn3 S8 Zn6 109.64(8) . .
C49 S9 Zn8 108.4(5) . .
C49 S9 Zn3 104.2(4) . .
Zn8 S9 Zn3 105.23(9) . .
C55 S10 Zn8 110.4(3) . .
C55 S10 Zn4 104.0(3) . .
Zn8 S10 Zn4 103.89(8) . .
C61 S11 Zn5 107.9(3) . .
C61 S11 Zn8 106.4(3) . .
Zn5 S11 Zn8 101.79(8) . .
C67 S12 Zn7 106.5(3) . .
C67 S12 Zn5 103.6(3) . .
Zn7 S12 Zn5 105.63(8) . .
C73 S13 Zn5 103.4(2) . .
C73 S13 Zn6 107.8(3) . .
Zn5 S13 Zn6 107.89(8) . .
C79 S14 Zn7 111.2(3) . .
C79 S14 Zn4 105.8(2) . .
Zn7 S14 Zn4 102.97(8) . .
Zn2 S15 Zn4 107.87(7) . .
Zn2 S15 Zn3 104.71(7) . .
Zn4 S15 Zn3 109.95(8) . .
Zn2 S15 Zn5 111.17(8) . .
Zn4 S15 Zn5 114.27(8) . .
Zn3 S15 Zn5 108.45(7) . .
C87 S16 C90 100.6(4) . .
C85 N1 C89 116.6(6) . .
C85 N1 Zn7 120.7(5) . .
C89 N1 Zn7 122.6(5) . .
C100 N2 C96 115.2(8) . .
C100 N2 Zn8 123.5(7) . .
C96 N2 Zn8 120.8(7) . .
C6 C1 C2 119.2(14) . .
C6 C1 S1 121.8(13) . .
C2 C1 S1 118.9(12) . .
C1 C2 C3 118(2) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 118(3) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C5 C4 C3 121.2(17) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C1 C6 C5 123(2) . .
C1 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C12 C7 C8 119.4(8) . .
C12 C7 S2 122.2(6) . .
C8 C7 S2 118.3(7) . .
C9 C8 C7 119.9(9) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 120.9(9) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 119.8(9) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C12 119.3(9) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C7 C12 C11 120.6(8) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C18 C13 C14 120.2(8) . .
C18 C13 S3 118.5(6) . .
C14 C13 S3 121.3(6) . .
C15 C14 C13 119.4(9) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C16 C15 C14 119.8(10) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 121.7(9) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C18 119.8(9) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C13 119.1(9) . .
C17 C18 H18 120.4 . .
C13 C18 H18 120.4 . .
C20 C19 C24 119.2(7) . .
C20 C19 S4 121.8(6) . .
C24 C19 S4 118.9(6) . .
C19 C20 C21 120.9(9) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C22 C21 C20 118.0(10) . .
C22 C21 H21 121.0 . .
C20 C21 H21 121.0 . .
C23 C22 C21 120.4(9) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 120.9(9) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C19 C24 C23 120.5(9) . .
C19 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C26 C25 C30 119.6(8) . .
C26 C25 S5 118.6(6) . .
C30 C25 S5 121.8(6) . .
C25 C26 C27 120.0(8) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.9(9) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 120.0(9) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.7(10) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C25 C30 C29 118.8(9) . .
C25 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C36 C31 C32 119.6(7) . .
C36 C31 S6 122.0(6) . .
C32 C31 S6 118.4(6) . .
C31 C32 C33 119.2(8) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C34 C33 C32 120.7(8) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 119.6(8) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 120.0(8) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.8(8) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C42 C37 C38 118.1(9) . .
C42 C37 S7 120.8(7) . .
C38 C37 S7 121.0(7) . .
C39 C38 C37 121.4(9) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C38 C39 C40 121.1(10) . .
C38 C39 H39 119.4 . .
C40 C39 H39 119.4 . .
C39 C40 C41 117.3(10) . .
C39 C40 H40 121.3 . .
C41 C40 H40 121.3 . .
C42 C41 C40 121.3(10) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
C41 C42 C37 120.7(10) . .
C41 C42 H42 119.6 . .
C37 C42 H42 119.6 . .
C48 C43 C44 118.9(8) . .
C48 C43 S8 123.0(6) . .
C44 C43 S8 118.1(7) . .
C45 C44 C43 120.1(10) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C46 C45 C44 120.0(10) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C47 C46 C45 120.0(9) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 120.6(9) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C43 C48 C47 120.2(8) . .
C43 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
C54 C49 C50 119.1(15) . .
C54 C49 S9 118.1(16) . .
C50 C49 S9 122.8(10) . .
C49 C50 C51 116.3(18) . .
C49 C50 H50 121.8 . .
C51 C50 H50 121.8 . .
C52 C51 C50 114(2) . .
C52 C51 H51A 123.0 . .
C50 C51 H51A 123.0 . .
C51 C52 C53 128.4(14) . .
C51 C52 H52 115.8 . .
C53 C52 H52 115.8 . .
C54 C53 C52 105(2) . .
C54 C53 H53 127.4 . .
C52 C53 H53 127.4 . .
C53 C54 C49 136(3) . .
C53 C54 H54 112.1 . .
C49 C54 H54 112.1 . .
C56 C55 C60 118.0(8) . .
C56 C55 S10 118.8(7) . .
C60 C55 S10 123.2(6) . .
C55 C56 C57 120.5(9) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C58 C57 C56 121.3(10) . .
C58 C57 H57 119.3 . .
C56 C57 H57 119.3 . .
C57 C58 C59 120.1(9) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
C58 C59 C60 118.9(9) . .
C58 C59 H59 120.6 . .
C60 C59 H59 120.6 . .
C55 C60 C59 121.0(8) . .
C55 C60 H60 119.5 . .
C59 C60 H60 119.5 . .
C62 C61 C66 118.8(9) . .
C62 C61 S11 118.9(8) . .
C66 C61 S11 122.2(7) . .
C61 C62 C63 121.7(12) . .
C61 C62 H62 119.1 . .
C63 C62 H62 119.1 . .
C62 C63 C64 119.6(13) . .
C62 C63 H63 120.2 . .
C64 C63 H63 120.2 . .
C65 C64 C63 119.6(12) . .
C65 C64 H64 120.2 . .
C63 C64 H64 120.2 . .
C64 C65 C66 121.3(13) . .
C64 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
C65 C66 C61 118.9(11) . .
C65 C66 H66 120.6 . .
C61 C66 H66 120.6 . .
C68 C67 C72 118.2(8) . .
C68 C67 S12 119.2(7) . .
C72 C67 S12 122.6(6) . .
C69 C68 C67 119.6(11) . .
C69 C68 H68 120.2 . .
C67 C68 H68 120.2 . .
C68 C69 C70 122.4(11) . .
C68 C69 H69 118.8 . .
C70 C69 H69 118.8 . .
C71 C70 C69 118.2(10) . .
C71 C70 H70 120.9 . .
C69 C70 H70 120.9 . .
C70 C71 C72 120.8(10) . .
C70 C71 H71 119.6 . .
C72 C71 H71 119.6 . .
C71 C72 C67 120.7(8) . .
C71 C72 H72 119.7 . .
C67 C72 H72 119.7 . .
C78 C73 C74 118.6(8) . .
C78 C73 S13 122.6(6) . .
C74 C73 S13 118.7(7) . .
C75 C74 C73 120.1(10) . .
C75 C74 H74 119.9 . .
C73 C74 H74 119.9 . .
C76 C75 C74 120.8(9) . .
C76 C75 H75 119.6 . .
C74 C75 H75 119.6 . .
C75 C76 C77 119.2(9) . .
C75 C76 H76 120.4 . .
C77 C76 H76 120.4 . .
C76 C77 C78 120.7(10) . .
C76 C77 H77 119.7 . .
C78 C77 H77 119.7 . .
C77 C78 C73 120.5(9) . .
C77 C78 H78 119.8 . .
C73 C78 H78 119.8 . .
C84 C79 C80 119.7(8) . .
C84 C79 S14 117.6(7) . .
C80 C79 S14 122.6(6) . .
C81 C80 C79 120.2(8) . .
C81 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C80 C81 C82 120.3(10) . .
C80 C81 H81 119.9 . .
C82 C81 H81 119.9 . .
C83 C82 C81 119.3(9) . .
C83 C82 H82 120.3 . .
C81 C82 H82 120.3 . .
C82 C83 C84 121.5(10) . .
C82 C83 H83 119.3 . .
C84 C83 H83 119.3 . .
C79 C84 C83 118.9(10) . .
C79 C84 H84 120.6 . .
C83 C84 H84 120.6 . .
N1 C85 C86 123.7(7) . .
N1 C85 H85 118.2 . .
C86 C85 H85 118.2 . .
C85 C86 C87 120.1(7) . .
C85 C86 H86 120.0 . .
C87 C86 H86 120.0 . .
C88 C87 C86 116.5(7) . .
C88 C87 S16 124.8(6) . .
C86 C87 S16 118.7(6) . .
C89 C88 C87 120.4(7) . .
C89 C88 H88 119.8 . .
C87 C88 H88 119.8 . .
N1 C89 C88 122.8(7) . .
N1 C89 H89 118.6 . .
C88 C89 H89 118.6 . .
C91 C90 C95 120.6(8) . .
C91 C90 S16 121.3(7) . .
C95 C90 S16 118.1(6) . .
C90 C91 C92 120.0(9) . .
C90 C91 H91 120.0 . .
C92 C91 H91 120.0 . .
C93 C92 C91 119.9(9) . .
C93 C92 H92 120.0 . .
C91 C92 H92 120.0 . .
C92 C93 C94 120.9(10) . .
C92 C93 H93 119.6 . .
C94 C93 H93 119.6 . .
C93 C94 C95 120.2(10) . .
C93 C94 H94 119.9 . .
C95 C94 H94 119.9 . .
C94 C95 C90 118.3(8) . .
C94 C95 H95 120.8 . .
C90 C95 H95 120.8 . .
N2 C96 C97 122.3(10) . .
N2 C96 H96 118.9 . .
C97 C96 H96 118.9 . .
C98 C97 C96 121.3(11) . .
C98 C97 H97 119.4 . .
C96 C97 H97 119.4 . .
C99 C98 C97 116.3(9) . .
C99 C98 S17A 111.0(8) . .
C97 C98 S17A 132.7(10) . .
C99 C98 S17B 134.0(9) . .
C97 C98 S17B 109.6(9) . .
C98 C99 C100 120.4(10) . .
C98 C99 H99 119.8 . .
C100 C99 H99 119.8 . .
N2 C100 C99 124.5(10) . .
N2 C100 H100 117.8 . .
C99 C100 H100 117.8 . .
C98 S17A C101 101.4(7) . .
C102 C101 C106 121.2(19) . .
C102 C101 S17A 121.7(15) . .
C106 C101 S17A 116.5(15) . .
C101 C102 C103 120(2) . .
C101 C102 C105 102.0(19) . 2_755
C105 C103 C102 121(8) 2_755 .
C102 C103 C104 119(3) . .
C105 C103 C106 70(5) 2_755 2_755
C102 C103 C106 109(3) . 2_755
C104 C103 C106 63.5(17) . 2_755
C102 C103 C104 89(2) . 2_755
C106 C103 C104 89(2) 2_755 2_755
C105 C104 C104 97(4) 2_755 2_755
C104 C104 C103 99(3) 2_755 .
C105 C104 C105 121(3) 2_755 .
C103 C104 C105 121(3) . .
C105 C104 C106 65(3) 2_755 2_755
C104 C104 C106 130.5(12) 2_755 2_755
C103 C104 C106 60(2) . 2_755
C105 C104 C106 118(2) . 2_755
C105 C104 C103 127(3) 2_755 2_755
C104 C104 C103 45.7(19) 2_755 2_755
C103 C104 C103 125(3) . 2_755
C106 C104 C103 108(2) 2_755 2_755
C103 C105 C104 167(8) 2_755 2_755
C103 C105 C106 84(6) 2_755 .
C104 C105 C106 84(3) 2_755 .
C103 C105 C104 132(7) 2_755 .
C104 C105 C104 51(3) 2_755 .
C106 C105 C104 116(2) . .
C104 C105 C102 134(4) 2_755 2_755
C106 C105 C102 93(2) . 2_755
C104 C105 C102 92(2) . 2_755
C103 C105 C105 139(7) 2_755 2_755
C106 C105 C105 97.0(18) . 2_755
C102 C105 C105 97(2) 2_755 2_755
C105 C106 C101 122(2) . .
C101 C106 C103 138(2) . 2_755
C101 C106 C104 97.2(17) . 2_755
C103 C106 C104 56.5(18) 2_755 2_755
C107 S17B C98 97.2(7) . .
C112 C107 C108 123.9(14) . .
C112 C107 S17B 122.0(13) . .
C108 C107 S17B 113.7(13) . .
C109 C108 C107 115.7(16) . .
C107 C108 C111 120.8(16) . 2_755
C107 C108 C110 99.1(14) . 2_755
C111 C108 C110 54.2(12) 2_755 2_755
C110 C109 C111 138(5) 2_755 2_755
C111 C109 C110 114(2) 2_755 .
C110 C109 C108 103(4) 2_755 .
C111 C109 C108 71.7(19) 2_755 .
C110 C109 C108 122(2) . .
C111 C109 C109 115(2) 2_755 2_755
C108 C109 C109 112.7(17) . 2_755
C109 C110 C110 130(5) 2_755 2_755
C109 C110 C109 143(4) 2_755 .
C110 C110 C111 111(2) 2_755 .
C109 C110 C111 119.9(18) . .
C109 C110 C108 58(3) 2_755 2_755
C110 C110 C108 139.7(11) 2_755 2_755
C109 C110 C108 130(2) . 2_755
C111 C110 C108 56.3(12) . 2_755
C109 C110 C111 140(4) 2_755 2_755
C111 C110 C111 112.4(16) . 2_755
C108 C110 C111 103.7(13) 2_755 2_755
C109 C111 C112 133(2) 2_755 .
C110 C111 C112 120.5(17) . .
C109 C111 C108 69.0(18) 2_755 2_755
C110 C111 C108 69.5(14) . 2_755
C112 C111 C108 128.4(17) . 2_755
C112 C111 C110 93.5(14) . 2_755
C108 C111 C110 90.2(14) 2_755 2_755
C107 C112 C111 117.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 S1 2.282(2) .
Zn1 S3 2.388(2) .
Zn1 S4 2.389(2) .
Zn1 S2 2.423(2) .
Zn2 S6 2.332(2) .
Zn2 S3 2.335(2) .
Zn2 S15 2.338(2) .
Zn2 S5 2.3799(19) .
Zn3 S8 2.339(2) .
Zn3 S4 2.340(2) .
Zn3 S15 2.3416(19) .
Zn3 S9 2.376(2) .
Zn4 S2 2.330(2) .
Zn4 S15 2.3396(19) .
Zn4 S10 2.360(2) .
Zn4 S14 2.366(2) .
Zn5 S13 2.323(2) .
Zn5 S11 2.347(2) .
Zn5 S15 2.348(2) .
Zn5 S12 2.364(2) .
Zn6 S7 2.270(2) .
Zn6 S6 2.377(2) .
Zn6 S8 2.405(2) .
Zn6 S13 2.408(2) .
Zn7 N1 2.066(6) .
Zn7 S5 2.329(2) .
Zn7 S12 2.349(2) .
Zn7 S14 2.351(2) .
Zn8 N2 2.037(7) .
Zn8 S10 2.334(2) .
Zn8 S9 2.338(2) .
Zn8 S11 2.350(2) .
S1 C1 1.772(10) .
S2 C7 1.806(8) .
S3 C13 1.802(8) .
S4 C19 1.791(7) .
S5 C25 1.779(8) .
S6 C31 1.790(8) .
S7 C37 1.780(9) .
S8 C43 1.797(8) .
S9 C49 1.764(12) .
S10 C55 1.799(8) .
S11 C61 1.800(8) .
S12 C67 1.801(8) .
S13 C73 1.795(8) .
S14 C79 1.795(8) .
S16 C87 1.744(8) .
S16 C90 1.790(9) .
N1 C85 1.358(9) .
N1 C89 1.367(9) .
N2 C100 1.314(11) .
N2 C96 1.330(13) .
C1 C6 1.36(2) .
C1 C2 1.41(2) .
C2 C3 1.43(2) .
C2 H2 0.9500 .
C3 C4 1.42(5) .
C3 H3 0.9500 .
C4 C5 1.34(6) .
C4 H4 0.9500 .
C5 C6 1.37(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.365(11) .
C7 C8 1.398(11) .
C8 C9 1.383(13) .
C8 H8 0.9500 .
C9 C10 1.374(15) .
C9 H9 0.9500 .
C10 C11 1.382(13) .
C10 H10 0.9500 .
C11 C12 1.416(11) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.393(11) .
C13 C14 1.396(11) .
C14 C15 1.390(13) .
C14 H14 0.9500 .
C15 C16 1.353(14) .
C15 H15 0.9500 .
C16 C17 1.381(14) .
C16 H16 0.9500 .
C17 C18 1.382(13) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.370(11) .
C19 C24 1.380(11) .
C20 C21 1.418(12) .
C20 H20 0.9500 .
C21 C22 1.397(15) .
C21 H21 0.9500 .
C22 C23 1.355(15) .
C22 H22 0.9500 .
C23 C24 1.383(12) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.388(11) .
C25 C30 1.394(12) .
C26 C27 1.388(11) .
C26 H26 0.9500 .
C27 C28 1.352(13) .
C27 H27 0.9500 .
C28 C29 1.381(15) .
C28 H28 0.9500 .
C29 C30 1.401(13) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.389(10) .
C31 C32 1.399(11) .
C32 C33 1.400(12) .
C32 H32 0.9500 .
C33 C34 1.387(13) .
C33 H33 0.9500 .
C34 C35 1.390(13) .
C34 H34 0.9500 .
C35 C36 1.385(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.389(12) .
C37 C38 1.397(12) .
C38 C39 1.376(13) .
C38 H38 0.9500 .
C39 C40 1.378(15) .
C39 H39 0.9500 .
C40 C41 1.423(18) .
C40 H40 0.9500 .
C41 C42 1.366(15) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.376(11) .
C43 C44 1.402(12) .
C44 C45 1.395(14) .
C44 H44 0.9500 .
C45 C46 1.381(16) .
C45 H45 0.9500 .
C46 C47 1.361(13) .
C46 H46 0.9500 .
C47 C48 1.403(12) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.373(19) .
C49 C50 1.38(2) .
C50 C51 1.459(19) .
C50 H50 0.9500 .
C51 C52 1.45(3) .
C51 H51A 0.9500 .
C52 C53 1.45(3) .
C52 H52 0.9500 .
C53 C54 1.25(2) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.378(12) .
C55 C60 1.394(11) .
C56 C57 1.385(14) .
C56 H56 0.9500 .
C57 C58 1.356(15) .
C57 H57 0.9500 .
C58 C59 1.374(13) .
C58 H58 0.9500 .
C59 C60 1.407(12) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.354(13) .
C61 C66 1.402(13) .
C62 C63 1.371(16) .
C62 H62 0.9500 .
C63 C64 1.38(2) .
C63 H63 0.9500 .
C64 C65 1.346(19) .
C64 H64 0.9500 .
C65 C66 1.391(15) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.384(12) .
C67 C72 1.398(12) .
C68 C69 1.373(16) .
C68 H68 0.9500 .
C69 C70 1.388(18) .
C69 H69 0.9500 .
C70 C71 1.354(14) .
C70 H70 0.9500 .
C71 C72 1.394(12) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C78 1.382(12) .
C73 C74 1.396(11) .
C74 C75 1.387(13) .
C74 H74 0.9500 .
C75 C76 1.368(16) .
C75 H75 0.9500 .
C76 C77 1.382(14) .
C76 H76 0.9500 .
C77 C78 1.381(12) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C84 1.392(11) .
C79 C80 1.405(12) .
C80 C81 1.383(12) .
C80 H80 0.9500 .
C81 C82 1.392(14) .
C81 H81 0.9500 .
C82 C83 1.378(16) .
C82 H82 0.9500 .
C83 C84 1.400(14) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C86 1.370(11) .
C85 H85 0.9500 .
C86 C87 1.411(11) .
C86 H86 0.9500 .
C87 C88 1.400(10) .
C88 C89 1.382(10) .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 C91 1.383(11) .
C90 C95 1.405(12) .
C91 C92 1.388(13) .
C91 H91 0.9500 .
C92 C93 1.371(15) .
C92 H92 0.9500 .
C93 C94 1.386(15) .
C93 H93 0.9500 .
C94 C95 1.399(13) .
C94 H94 0.9500 .
C95 H95 0.9500 .
C96 C97 1.385(14) .
C96 H96 0.9500 .
C97 C98 1.350(16) .
C97 H97 0.9500 .
C98 C99 1.335(15) .
C98 S17A 1.774(10) .
C98 S17B 1.827(11) .
C99 C100 1.377(13) .
C99 H99 0.9500 .
C100 H100 0.9500 .
S17A C101 1.79(2) .
C101 C102 1.37(3) .
C101 C106 1.38(3) .
C102 C103 1.39(4) .
C102 C105 1.80(4) 2_755
C103 C105 0.63(4) 2_755
C103 C104 1.40(3) .
C103 C106 1.45(4) 2_755
C103 C104 1.93(5) 2_755
C104 C105 0.78(3) 2_755
C104 C104 1.13(4) 2_755
C104 C105 1.45(4) .
C104 C106 1.50(3) 2_755
C104 C103 1.93(5) 2_755
C105 C103 0.63(4) 2_755
C105 C104 0.78(3) 2_755
C105 C106 1.37(4) .
C105 C102 1.80(4) 2_755
C105 C105 1.97(7) 2_755
C106 C103 1.45(4) 2_755
C106 C104 1.50(3) 2_755
S17B C107 1.793(16) .
C107 C112 1.39(2) .
C107 C108 1.42(2) .
C108 C109 1.41(3) .
C108 C111 1.44(2) 2_755
C108 C110 1.62(2) 2_755
C109 C110 0.53(3) 2_755
C109 C111 0.96(3) 2_755
C109 C110 1.39(3) .
C109 C109 1.84(4) 2_755
C110 C109 0.53(3) 2_755
C110 C110 0.98(3) 2_755
C110 C111 1.40(3) .
C110 C108 1.62(2) 2_755
C110 C111 1.98(3) 2_755
C111 C109 0.96(3) 2_755
C111 C112 1.42(2) .
C111 C108 1.44(2) 2_755
C111 C110 1.98(3) 2_755
