#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/57/4305749.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_4305749
loop_
_publ_author_name
'Jingli Xie'
_publ_contact_author_address
;
School of Chemistry
The University of Melbourne
Parkville
Victoria
3010
Australia
;
_publ_contact_author_email       XIJ@UNIMELB.EDU.AU
_publ_contact_author_name        'JINGLI XIE'
_publ_section_title
;
Toward a Facile One-Step Construction of Quantum Dots Containing Zn8S Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5564
_journal_page_last               5566
_journal_paper_doi               10.1021/ic800721r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C98 H90 N4 S15 Zn8'
_chemical_formula_weight         2327.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.910(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.771(4)
_cell_length_b                   14.459(2)
_cell_length_c                   26.549(4)
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     9799(3)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59772
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.075
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         22136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1168
_refine_ls_shift/su_max          0.192
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0613P)²+388.3553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.3067
_reflns_number_gt                14016
_reflns_number_total             22136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800721r-file003_3.cif
_cod_data_source_block           2
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        9799(2)
_cod_database_code               4305749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34227(4) 0.46123(8) 0.15037(4) 0.0238(2) Uani 1 1 d . . .
Zn2 Zn 0.32331(4) 0.42345(7) 0.28426(4) 0.0220(2) Uani 1 1 d . . .
Zn3 Zn 0.33031(4) 0.16734(8) 0.31440(4) 0.0279(3) Uani 1 1 d . . .
Zn4 Zn 0.19807(4) 0.28848(7) 0.28439(4) 0.0224(2) Uani 1 1 d . . .
Zn5 Zn 0.13667(4) 0.26244(7) 0.15063(4) 0.0223(2) Uani 1 1 d . . .
Zn6 Zn 0.20815(4) 0.48515(7) 0.18598(4) 0.0228(2) Uani 1 1 d . . .
Zn7 Zn 0.27842(4) 0.24772(7) 0.18006(4) 0.0220(2) Uani 1 1 d . . .
Zn8 Zn 0.20188(4) 0.54262(8) 0.32461(4) 0.0252(3) Uani 1 1 d . . .
S1 S 0.38916(9) 0.43257(17) 0.23135(9) 0.0264(5) Uani 1 1 d . . .
S2 S 0.27766(9) 0.57249(16) 0.16211(9) 0.0256(5) Uani 1 1 d . . .
S3 S 0.30330(9) 0.32775(16) 0.11034(9) 0.0236(5) Uani 1 1 d . . .
S4 S 0.29270(9) 0.56120(16) 0.31465(9) 0.0235(5) Uani 1 1 d . . .
S5 S 0.34530(9) 0.31790(16) 0.34917(9) 0.0250(5) Uani 1 1 d . . .
S6 S 0.23765(9) 0.14645(16) 0.30938(9) 0.0258(5) Uani 1 1 d . . .
S7 S 0.11525(9) 0.28766(17) 0.23234(8) 0.0245(5) Uani 1 1 d . . .
S8 S 0.16178(9) 0.40379(16) 0.11608(9) 0.0239(5) Uani 1 1 d . . .
S9 S 0.15765(9) 0.56159(17) 0.24042(9) 0.0260(5) Uani 1 1 d . . .
S10 S 0.19177(9) 0.38788(16) 0.35244(8) 0.0226(5) Uani 1 1 d . . .
S11 S 0.34652(9) 0.16892(17) 0.22777(10) 0.0279(6) Uani 1 1 d . . .
S12 S 0.20425(8) 0.15324(15) 0.15981(9) 0.0223(5) Uani 1 1 d . . .
S13 S 0.18805(12) 0.6371(2) 0.39170(11) 0.0428(7) Uani 1 1 d . . .
S14 S 0.38785(12) 0.0732(2) 0.36206(13) 0.0529(9) Uani 1 1 d . . .
S15 S 0.25044(8) 0.36264(15) 0.23200(8) 0.0195(5) Uani 1 1 d . . .
N1 N 0.3898(3) 0.5060(6) 0.1024(3) 0.029(2) Uani 1 1 d . . .
N2 N 0.4819(3) 0.6179(6) -0.0013(3) 0.037(2) Uani 1 1 d . . .
N3 N 0.0784(3) 0.2032(6) 0.1034(3) 0.0264(19) Uani 1 1 d . . .
N4 N -0.0512(3) 0.0816(7) 0.0173(4) 0.041(3) Uani 1 1 d . . .
C1 C 0.3761(4) 0.5005(8) 0.0509(4) 0.039(3) Uani 1 1 d . . .
H1 H 0.3444 0.4694 0.0387 0.046 Uiso 1 1 calc R . .
C2 C 0.4041(4) 0.5362(8) 0.0160(4) 0.035(3) Uani 1 1 d . . .
H2 H 0.3920 0.5301 -0.0193 0.042 Uiso 1 1 calc R . .
C3 C 0.4521(4) 0.5829(7) 0.0327(3) 0.025(2) Uani 1 1 d . . .
C4 C 0.4690(4) 0.5870(7) 0.0850(4) 0.034(3) Uani 1 1 d . . .
H4 H 0.5011 0.6158 0.0982 0.041 Uiso 1 1 calc R . .
C5 C 0.4365(4) 0.5470(8) 0.1169(4) 0.033(3) Uani 1 1 d . . .
H5 H 0.4485 0.5488 0.1523 0.040 Uiso 1 1 calc R . .
C6 C 0.4631(4) 0.6183(8) -0.0554(4) 0.035(3) Uani 1 1 d . . .
H6A H 0.4584 0.5545 -0.0677 0.053 Uiso 1 1 calc R . .
H6B H 0.4887 0.6497 -0.0736 0.053 Uiso 1 1 calc R . .
H6C H 0.4295 0.6510 -0.0616 0.053 Uiso 1 1 calc R . .
C7 C 0.5288(4) 0.6698(9) 0.0148(5) 0.046(3) Uani 1 1 d . . .
H7A H 0.5198 0.7278 0.0306 0.069 Uiso 1 1 calc R . .
H7B H 0.5466 0.6835 -0.0147 0.069 Uiso 1 1 calc R . .
H7C H 0.5522 0.6334 0.0395 0.069 Uiso 1 1 calc R . .
C8 C 0.4251(4) 0.5379(7) 0.2469(4) 0.032(2) Uani 1 1 d . . .
C9 C 0.4028(4) 0.6220(8) 0.2431(4) 0.033(3) Uani 1 1 d . . .
H9 H 0.3661 0.6274 0.2331 0.040 Uiso 1 1 calc R . .
C10 C 0.4335(5) 0.7025(9) 0.2539(4) 0.045(3) Uani 1 1 d . . .
H10 H 0.4171 0.7615 0.2521 0.054 Uiso 1 1 calc R . .
C11 C 0.4859(5) 0.6961(8) 0.2668(5) 0.054(4) Uani 1 1 d . . .
H11 H 0.5068 0.7503 0.2717 0.065 Uiso 1 1 calc R . .
C12 C 0.5084(5) 0.6104(12) 0.2726(5) 0.076(5) Uani 1 1 d . . .
H12 H 0.5451 0.6053 0.2830 0.092 Uiso 1 1 calc R . .
C13 C 0.4781(4) 0.5293(10) 0.2633(4) 0.043(3) Uani 1 1 d . . .
H13 H 0.4938 0.4700 0.2683 0.052 Uiso 1 1 calc R . .
C14 C 0.2604(5) 0.6273(7) 0.1025(4) 0.037(3) Uani 1 1 d . . .
C15 C 0.2096(6) 0.6329(10) 0.0775(5) 0.057(4) Uani 1 1 d . . .
H15 H 0.1817 0.6068 0.0926 0.069 Uiso 1 1 calc R . .
C16 C 0.1993(7) 0.6767(11) 0.0304(5) 0.072(5) Uani 1 1 d . . .
H16 H 0.1648 0.6744 0.0124 0.086 Uiso 1 1 calc R . .
C17 C 0.2356(7) 0.7210(11) 0.0101(5) 0.072(5) Uani 1 1 d . . .
H17 H 0.2265 0.7543 -0.0207 0.086 Uiso 1 1 calc R . .
C18 C 0.2899(7) 0.7196(9) 0.0344(5) 0.070(4) Uani 1 1 d . . .
H18 H 0.3168 0.7493 0.0192 0.084 Uiso 1 1 calc R . .
C19 C 0.3009(5) 0.6730(9) 0.0808(5) 0.053(3) Uani 1 1 d . . .
H19 H 0.3358 0.6718 0.0979 0.063 Uiso 1 1 calc R . .
C20 C 0.3559(4) 0.2597(6) 0.0935(4) 0.026(2) Uani 1 1 d . . .
C21 C 0.3445(4) 0.1968(8) 0.0527(4) 0.043(3) Uani 1 1 d . . .
H21 H 0.3099 0.1931 0.0348 0.051 Uiso 1 1 calc R . .
C22 C 0.3837(5) 0.1406(8) 0.0387(5) 0.047(3) Uani 1 1 d . . .
H22 H 0.3753 0.0969 0.0121 0.056 Uiso 1 1 calc R . .
C23 C 0.4339(4) 0.1465(8) 0.0622(5) 0.048(3) Uani 1 1 d . . .
H23 H 0.4611 0.1117 0.0505 0.057 Uiso 1 1 calc R . .
C24 C 0.4442(4) 0.2050(8) 0.1037(4) 0.039(3) Uani 1 1 d . . .
H24 H 0.4787 0.2061 0.1216 0.047 Uiso 1 1 calc R . .
C25 C 0.4068(4) 0.2619(7) 0.1207(5) 0.039(3) Uani 1 1 d . . .
H25 H 0.4152 0.3009 0.1495 0.047 Uiso 1 1 calc R . .
C26 C 0.3306(4) 0.5726(6) 0.3760(4) 0.025(2) Uani 1 1 d . . .
C27 C 0.3801(4) 0.6105(7) 0.3804(4) 0.030(2) Uani 1 1 d . . .
H27 H 0.3944 0.6250 0.3502 0.036 Uiso 1 1 calc R . .
C28 C 0.4100(4) 0.6286(8) 0.4268(5) 0.043(3) Uani 1 1 d . . .
H28 H 0.4439 0.6555 0.4288 0.051 Uiso 1 1 calc R . .
C29 C 0.3881(5) 0.6056(8) 0.4708(5) 0.047(3) Uani 1 1 d . . .
H29 H 0.4075 0.6165 0.5034 0.056 Uiso 1 1 calc R . .
C30 C 0.3382(5) 0.5669(9) 0.4670(5) 0.047(3) Uani 1 1 d . . .
H30 H 0.3233 0.5527 0.4969 0.057 Uiso 1 1 calc R . .
C31 C 0.3113(4) 0.5498(8) 0.4209(4) 0.037(3) Uani 1 1 d . . .
H31 H 0.2779 0.5212 0.4188 0.045 Uiso 1 1 calc R . .
C32 C 0.4134(3) 0.3326(6) 0.3665(3) 0.023(2) Uani 1 1 d . . .
C33 C 0.4511(4) 0.2905(8) 0.3394(4) 0.035(3) Uani 1 1 d . . .
H33 H 0.4401 0.2519 0.3109 0.042 Uiso 1 1 calc R . .
C34 C 0.5037(5) 0.3063(10) 0.3550(5) 0.050(3) Uani 1 1 d . . .
H34 H 0.5290 0.2768 0.3377 0.060 Uiso 1 1 calc R . .
C35 C 0.5196(4) 0.3620(9) 0.3938(5) 0.050(3) Uani 1 1 d . . .
H35 H 0.5561 0.3722 0.4031 0.059 Uiso 1 1 calc R . .
C36 C 0.4846(5) 0.4057(9) 0.4210(5) 0.048(3) Uani 1 1 d . . .
H36 H 0.4967 0.4449 0.4489 0.057 Uiso 1 1 calc R . .
C37 C 0.4307(4) 0.3908(7) 0.4066(4) 0.034(3) Uani 1 1 d . . .
H37 H 0.4061 0.4209 0.4245 0.041 Uiso 1 1 calc R . .
C38 C 0.2247(4) 0.1288(6) 0.3729(4) 0.031(2) Uani 1 1 d . . .
C39 C 0.1903(6) 0.0640(9) 0.3814(5) 0.057(4) Uani 1 1 d . . .
H39 H 0.1705 0.0326 0.3537 0.068 Uiso 1 1 calc R . .
C40 C 0.1835(6) 0.0421(10) 0.4324(5) 0.063(4) Uani 1 1 d . . .
H40 H 0.1595 -0.0049 0.4386 0.076 Uiso 1 1 calc R . .
C41 C 0.2112(6) 0.0880(9) 0.4728(4) 0.059(4) Uani 1 1 d . . .
H41 H 0.2063 0.0732 0.5067 0.071 Uiso 1 1 calc R . .
C42 C 0.2456(5) 0.1550(8) 0.4634(4) 0.044(3) Uani 1 1 d . . .
H42 H 0.2649 0.1874 0.4910 0.053 Uiso 1 1 calc R . .
C43 C 0.2528(4) 0.1766(7) 0.4137(4) 0.034(3) Uani 1 1 d . . .
H43 H 0.2768 0.2238 0.4075 0.041 Uiso 1 1 calc R . .
C44 C 0.0797(4) 0.1861(8) 0.2477(4) 0.031(2) Uani 1 1 d . . .
C45 C 0.0298(4) 0.1994(10) 0.2594(5) 0.055(4) Uani 1 1 d . . .
H45 H 0.0155 0.2599 0.2600 0.066 Uiso 1 1 calc R . .
C46 C -0.0007(5) 0.1196(10) 0.2708(5) 0.058(4) Uani 1 1 d . . .
H46 H -0.0347 0.1271 0.2804 0.069 Uiso 1 1 calc R . .
C47 C 0.0200(5) 0.0346(8) 0.2677(4) 0.044(3) Uani 1 1 d . . .
H47 H -0.0010 -0.0182 0.2715 0.053 Uiso 1 1 calc R . .
C48 C 0.0705(5) 0.0229(9) 0.2591(5) 0.049(3) Uani 1 1 d . . .
H48 H 0.0853 -0.0373 0.2598 0.058 Uiso 1 1 calc R . .
C49 C 0.1000(4) 0.0991(9) 0.2495(4) 0.043(3) Uani 1 1 d . . .
H49 H 0.1353 0.0905 0.2439 0.052 Uiso 1 1 calc R . .
C50 C 0.1048(4) 0.4721(7) 0.0942(4) 0.028(2) Uani 1 1 d . . .
C51 C 0.0999(5) 0.5048(9) 0.0454(5) 0.051(3) Uani 1 1 d . . .
H51 H 0.1256 0.4895 0.0244 0.061 Uiso 1 1 calc R . .
C52 C 0.0585(5) 0.5588(10) 0.0267(4) 0.060(4) Uani 1 1 d . . .
H52 H 0.0558 0.5817 -0.0071 0.072 Uiso 1 1 calc R . .
C53 C 0.0207(5) 0.5805(9) 0.0566(5) 0.057(4) Uani 1 1 d . . .
H53 H -0.0072 0.6209 0.0442 0.069 Uiso 1 1 calc R . .
C54 C 0.0237(4) 0.5436(8) 0.1040(4) 0.040(3) Uani 1 1 d . . .
H54 H -0.0037 0.5560 0.1237 0.048 Uiso 1 1 calc R . .
C55 C 0.0647(4) 0.4892(8) 0.1243(4) 0.036(3) Uani 1 1 d . . .
H55 H 0.0662 0.4638 0.1575 0.044 Uiso 1 1 calc R . .
C56 C 0.1609(4) 0.6813(7) 0.2247(4) 0.033(2) Uani 1 1 d . . .
C57 C 0.1374(5) 0.7145(9) 0.1785(5) 0.051(4) Uani 1 1 d . . .
H57 H 0.1214 0.6733 0.1532 0.061 Uiso 1 1 calc R . .
C58 C 0.1376(6) 0.8043(10) 0.1698(6) 0.077(5) Uani 1 1 d . . .
H58 H 0.1183 0.8256 0.1389 0.093 Uiso 1 1 calc R . .
C59 C 0.1622(5) 0.8671(9) 0.2002(5) 0.054(3) Uani 1 1 d . . .
H59 H 0.1635 0.9298 0.1897 0.065 Uiso 1 1 calc R . .
C60 C 0.1863(5) 0.8393(10) 0.2482(6) 0.059(4) Uani 1 1 d . . .
H60 H 0.2026 0.8824 0.2724 0.071 Uiso 1 1 calc R . .
C61 C 0.1851(5) 0.7448(8) 0.2587(5) 0.047(3) Uani 1 1 d . . .
H61 H 0.2017 0.7234 0.2908 0.057 Uiso 1 1 calc R . .
C62 C 0.1246(4) 0.3631(7) 0.3602(4) 0.029(2) Uani 1 1 d . . .
C63 C 0.0826(4) 0.4124(7) 0.3344(4) 0.034(3) Uani 1 1 d . . .
H63 H 0.0886 0.4611 0.3119 0.041 Uiso 1 1 calc R . .
C64 C 0.0329(4) 0.3901(10) 0.3416(5) 0.052(4) Uani 1 1 d . . .
H64 H 0.0047 0.4275 0.3265 0.062 Uiso 1 1 calc R . .
C65 C 0.0222(4) 0.3141(9) 0.3705(5) 0.051(3) Uani 1 1 d . . .
H65 H -0.0127 0.2948 0.3724 0.061 Uiso 1 1 calc R . .
C66 C 0.0656(5) 0.2666(10) 0.3971(5) 0.060(4) Uani 1 1 d . . .
H66 H 0.0593 0.2176 0.4194 0.072 Uiso 1 1 calc R . .
C67 C 0.1172(5) 0.2891(9) 0.3918(5) 0.049(3) Uani 1 1 d . . .
H67 H 0.1460 0.2554 0.4090 0.059 Uiso 1 1 calc R . .
C68 C 0.3372(4) 0.0525(8) 0.2003(5) 0.041(3) Uani 1 1 d . . .
C69 C 0.3121(5) -0.0136(8) 0.2268(5) 0.046(3) Uani 1 1 d . . .
H69 H 0.2985 0.0019 0.2572 0.055 Uiso 1 1 calc R . .
C70 C 0.3076(5) -0.1027(8) 0.2071(5) 0.046(3) Uani 1 1 d . . .
H70 H 0.2920 -0.1501 0.2248 0.056 Uiso 1 1 calc R . .
C71 C 0.3262(5) -0.1223(8) 0.1610(5) 0.046(3) Uani 1 1 d . . .
H71 H 0.3224 -0.1827 0.1468 0.055 Uiso 1 1 calc R . .
C72 C 0.3486(5) -0.0577(9) 0.1378(6) 0.057(4) Uani 1 1 d . . .
H72 H 0.3604 -0.0709 0.1062 0.068 Uiso 1 1 calc R . .
C73 C 0.3559(4) 0.0329(8) 0.1590(5) 0.050(4) Uani 1 1 d . . .
H73 H 0.3744 0.0785 0.1428 0.061 Uiso 1 1 calc R . .
C74 C 0.2094(4) 0.1071(7) 0.0987(4) 0.029(2) Uani 1 1 d . . .
C75 C 0.2208(5) 0.0154(8) 0.0950(5) 0.049(3) Uani 1 1 d . . .
H75 H 0.2274 -0.0215 0.1248 0.059 Uiso 1 1 calc R . .
C76 C 0.2228(5) -0.0234(10) 0.0479(6) 0.060(4) Uani 1 1 d . . .
H76 H 0.2320 -0.0867 0.0457 0.072 Uiso 1 1 calc R . .
C77 C 0.2120(5) 0.0264(11) 0.0047(5) 0.064(4) Uani 1 1 d . . .
H77 H 0.2120 -0.0026 -0.0274 0.076 Uiso 1 1 calc R . .
C78 C 0.2006(4) 0.1212(10) 0.0074(4) 0.051(4) Uani 1 1 d . . .
H78 H 0.1944 0.1575 -0.0227 0.061 Uiso 1 1 calc R . .
C79 C 0.1988(4) 0.1601(8) 0.0540(4) 0.037(3) Uani 1 1 d . . .
H79 H 0.1902 0.2238 0.0562 0.044 Uiso 1 1 calc R . .
C80 C 0.1346(4) 0.7069(8) 0.3748(4) 0.035(3) Uani 1 1 d . . .
C81 C 0.0837(5) 0.6699(9) 0.3581(5) 0.052(4) Uani 1 1 d . . .
H81 H 0.0792 0.6051 0.3533 0.063 Uiso 1 1 calc R . .
C82 C 0.0391(5) 0.7313(10) 0.3484(6) 0.065(4) Uani 1 1 d . . .
H82 H 0.0055 0.7060 0.3371 0.078 Uiso 1 1 calc R . .
C83 C 0.0440(6) 0.8243(11) 0.3552(5) 0.062(4) Uani 1 1 d . . .
H83 H 0.0141 0.8633 0.3489 0.074 Uiso 1 1 calc R . .
C84 C 0.0933(6) 0.8618(12) 0.3714(7) 0.075(5) Uani 1 1 d . . .
H84 H 0.0976 0.9266 0.3762 0.090 Uiso 1 1 calc R . .
C85 C 0.1361(6) 0.8024(10) 0.3804(6) 0.077(5) Uani 1 1 d . . .
H85 H 0.1693 0.8297 0.3913 0.092 Uiso 1 1 calc R . .
C86 C 0.3539(5) -0.0321(7) 0.3632(4) 0.044(3) Uani 1 1 d . . .
C87 C 0.3613(5) -0.1050(8) 0.3339(5) 0.046(3) Uani 1 1 d . . .
H87 H 0.3861 -0.1010 0.3106 0.055 Uiso 1 1 calc R . .
C88 C 0.3320(6) -0.1902(8) 0.3371(5) 0.059(4) Uani 1 1 d . . .
H88 H 0.3387 -0.2414 0.3165 0.071 Uiso 1 1 calc R . .
C89 C 0.2973(5) -0.1979(9) 0.3671(5) 0.054(4) Uani 1 1 d . . .
H89 H 0.2777 -0.2533 0.3681 0.065 Uiso 1 1 calc R . .
C90 C 0.2890(6) -0.1241(10) 0.3979(6) 0.062(4) Uani 1 1 d . . .
H90 H 0.2644 -0.1307 0.4212 0.075 Uiso 1 1 calc R . .
C91 C 0.3148(5) -0.0422(8) 0.3962(5) 0.048(3) Uani 1 1 d . . .
H91 H 0.3069 0.0081 0.4169 0.057 Uiso 1 1 calc R . .
C92 C 0.0652(4) 0.1156(8) 0.1102(4) 0.038(3) Uani 1 1 d . . .
H92 H 0.0867 0.0803 0.1350 0.045 Uiso 1 1 calc R . .
C93 C 0.0227(5) 0.0733(9) 0.0835(4) 0.046(3) Uani 1 1 d . . .
H93 H 0.0147 0.0115 0.0919 0.055 Uiso 1 1 calc R . .
C94 C -0.0099(4) 0.1181(7) 0.0440(4) 0.029(2) Uani 1 1 d . . .
C95 C 0.0073(4) 0.2101(8) 0.0353(4) 0.036(3) Uani 1 1 d . . .
H95 H -0.0114 0.2455 0.0086 0.043 Uiso 1 1 calc R . .
C96 C 0.0502(4) 0.2489(7) 0.0645(4) 0.034(3) Uani 1 1 d . . .
H96 H 0.0602 0.3100 0.0569 0.041 Uiso 1 1 calc R . .
C97 C -0.0722(4) -0.0067(8) 0.0320(4) 0.041(3) Uani 1 1 d . . .
H97A H -0.0434 -0.0505 0.0410 0.061 Uiso 1 1 calc R . .
H97B H -0.0965 -0.0314 0.0035 0.061 Uiso 1 1 calc R . .
H97C H -0.0909 0.0026 0.0613 0.061 Uiso 1 1 calc R . .
C98 C -0.0881(5) 0.1380(10) -0.0142(6) 0.069(4) Uani 1 1 d . . .
H98A H -0.0749 0.2015 -0.0143 0.103 Uiso 1 1 calc R . .
H98B H -0.1217 0.1375 -0.0008 0.103 Uiso 1 1 calc R . .
H98C H -0.0930 0.1136 -0.0489 0.103 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 Zn1 S1 111.0(2) . . ?
N1 Zn1 S3 103.8(2) . . ?
S1 Zn1 S3 113.61(9) . . ?
N1 Zn1 S2 111.7(3) . . ?
S1 Zn1 S2 106.34(9) . . ?
S3 Zn1 S2 110.60(9) . . ?
S5 Zn2 S4 111.50(9) . . ?
S5 Zn2 S15 106.69(9) . . ?
S4 Zn2 S15 104.11(8) . . ?
S5 Zn2 S1 111.05(9) . . ?
S4 Zn2 S1 117.79(9) . . ?
S15 Zn2 S1 104.62(9) . . ?
S14 Zn3 S5 105.93(10) . . ?
S14 Zn3 S6 121.78(11) . . ?
S5 Zn3 S6 104.18(9) . . ?
S14 Zn3 S11 110.80(12) . . ?
S5 Zn3 S11 108.91(9) . . ?
S6 Zn3 S11 104.63(9) . . ?
S15 Zn4 S10 106.67(9) . . ?
S15 Zn4 S6 107.86(9) . . ?
S10 Zn4 S6 113.21(9) . . ?
S15 Zn4 S7 101.70(8) . . ?
S10 Zn4 S7 107.51(9) . . ?
S6 Zn4 S7 118.70(9) . . ?
N3 Zn5 S12 105.0(2) . . ?
N3 Zn5 S7 113.1(2) . . ?
S12 Zn5 S7 106.02(9) . . ?
N3 Zn5 S8 110.3(2) . . ?
S12 Zn5 S8 112.59(9) . . ?
S7 Zn5 S8 109.68(9) . . ?
S15 Zn6 S2 103.34(9) . . ?
S15 Zn6 S9 107.05(9) . . ?
S2 Zn6 S9 114.87(9) . . ?
S15 Zn6 S8 100.45(8) . . ?
S2 Zn6 S8 112.07(9) . . ?
S9 Zn6 S8 116.85(9) . . ?
S11 Zn7 S15 107.41(9) . . ?
S11 Zn7 S3 113.89(9) . . ?
S15 Zn7 S3 104.78(9) . . ?
S11 Zn7 S12 111.72(9) . . ?
S15 Zn7 S12 103.95(9) . . ?
S3 Zn7 S12 114.09(9) . . ?
S13 Zn8 S9 123.42(10) . . ?
S13 Zn8 S10 106.31(10) . . ?
S9 Zn8 S10 109.93(9) . . ?
S13 Zn8 S4 105.92(10) . . ?
S9 Zn8 S4 103.37(9) . . ?
S10 Zn8 S4 106.78(9) . . ?
C8 S1 Zn2 107.5(3) . . ?
C8 S1 Zn1 104.1(3) . . ?
Zn2 S1 Zn1 103.52(9) . . ?
C14 S2 Zn6 112.0(4) . . ?
C14 S2 Zn1 106.3(4) . . ?
Zn6 S2 Zn1 104.28(10) . . ?
C20 S3 Zn7 103.0(3) . . ?
C20 S3 Zn1 105.9(3) . . ?
Zn7 S3 Zn1 101.17(9) . . ?
C26 S4 Zn2 103.0(3) . . ?
C26 S4 Zn8 109.2(3) . . ?
Zn2 S4 Zn8 108.89(9) . . ?
C32 S5 Zn2 104.4(3) . . ?
C32 S5 Zn3 108.3(3) . . ?
Zn2 S5 Zn3 107.77(10) . . ?
C38 S6 Zn4 105.2(3) . . ?
C38 S6 Zn3 106.3(4) . . ?
Zn4 S6 Zn3 107.27(10) . . ?
C44 S7 Zn5 105.9(3) . . ?
C44 S7 Zn4 108.4(3) . . ?
Zn5 S7 Zn4 103.43(9) . . ?
C50 S8 Zn5 110.1(3) . . ?
C50 S8 Zn6 106.3(3) . . ?
Zn5 S8 Zn6 105.06(9) . . ?
C56 S9 Zn6 105.4(3) . . ?
C56 S9 Zn8 107.4(3) . . ?
Zn6 S9 Zn8 106.80(9) . . ?
C62 S10 Zn4 97.8(3) . . ?
C62 S10 Zn8 111.7(3) . . ?
Zn4 S10 Zn8 108.44(10) . . ?
C68 S11 Zn7 100.7(3) . . ?
C68 S11 Zn3 110.0(4) . . ?
Zn7 S11 Zn3 108.10(10) . . ?
C74 S12 Zn5 107.9(3) . . ?
C74 S12 Zn7 105.4(3) . . ?
Zn5 S12 Zn7 101.65(9) . . ?
C80 S13 Zn8 110.4(4) . . ?
C86 S14 Zn3 103.9(4) . . ?
Zn4 S15 Zn6 113.25(9) . . ?
Zn4 S15 Zn7 106.05(9) . . ?
Zn6 S15 Zn7 112.99(9) . . ?
Zn4 S15 Zn2 107.57(9) . . ?
Zn6 S15 Zn2 107.64(9) . . ?
Zn7 S15 Zn2 109.18(9) . . ?
C5 N1 C1 114.2(8) . . ?
C5 N1 Zn1 124.2(6) . . ?
C1 N1 Zn1 121.6(7) . . ?
C3 N2 C7 121.7(9) . . ?
C3 N2 C6 121.1(8) . . ?
C7 N2 C6 116.4(9) . . ?
C92 N3 C96 116.7(8) . . ?
C92 N3 Zn5 120.3(6) . . ?
C96 N3 Zn5 123.1(7) . . ?
C94 N4 C98 120.8(10) . . ?
C94 N4 C97 120.9(9) . . ?
C98 N4 C97 114.4(9) . . ?
C2 C1 N1 125.0(9) . . ?
C2 C1 H1 117.5 . . ?
N1 C1 H1 117.5 . . ?
C1 C2 C3 119.4(9) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
N2 C3 C4 121.1(9) . . ?
N2 C3 C2 121.0(9) . . ?
C4 C3 C2 117.8(9) . . ?
C5 C4 C3 117.1(9) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
N1 C5 C4 126.4(9) . . ?
N1 C5 H5 116.8 . . ?
C4 C5 H5 116.8 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.0(10) . . ?
C9 C8 S1 123.2(8) . . ?
C13 C8 S1 116.8(9) . . ?
C8 C9 C10 120.6(10) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.0(11) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 121.1(11) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 118.6(12) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C19 118.4(10) . . ?
C15 C14 S2 123.9(10) . . ?
C19 C14 S2 117.5(9) . . ?
C14 C15 C16 120.5(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 122.1(15) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 120.6(13) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 117.5(14) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C18 C19 C14 120.6(13) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 119.3(9) . . ?
C25 C20 S3 123.1(7) . . ?
C21 C20 S3 117.4(7) . . ?
C22 C21 C20 119.9(10) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 121.5(11) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 118.0(11) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 123.7(10) . . ?
C25 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C24 C25 C20 117.3(10) . . ?
C24 C25 H25 121.3 . . ?
C20 C25 H25 121.3 . . ?
C27 C26 C31 117.2(9) . . ?
C27 C26 S4 119.9(8) . . ?
C31 C26 S4 122.8(7) . . ?
C26 C27 C28 123.1(10) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 117.1(10) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 H28 121.4 . . ?
C30 C29 C28 120.5(11) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.6(12) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C26 122.4(10) . . ?
C30 C31 H31 118.8 . . ?
C26 C31 H31 118.8 . . ?
C37 C32 C33 118.8(8) . . ?
C37 C32 S5 118.6(7) . . ?
C33 C32 S5 122.6(7) . . ?
C34 C33 C32 119.1(10) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 121.3(12) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 121.9(10) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C37 118.5(10) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C32 C37 C36 120.4(10) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C43 120.2(10) . . ?
C39 C38 S6 118.5(8) . . ?
C43 C38 S6 121.1(8) . . ?
C38 C39 C40 119.2(12) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 121.1(12) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 118.9(11) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 120.6(10) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 119.9(10) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C49 C44 C45 119.2(11) . . ?
C49 C44 S7 123.7(8) . . ?
C45 C44 S7 117.1(9) . . ?
C44 C45 C46 119.0(12) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 118.8(11) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 121.4(12) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 119.6(12) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 121.7(11) . . ?
C44 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C55 119.7(10) . . ?
C51 C50 S8 117.4(8) . . ?
C55 C50 S8 122.9(7) . . ?
C52 C51 C50 120.7(11) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.2(11) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.4(11) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 122.2(11) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C50 117.7(10) . . ?
C54 C55 H55 121.2 . . ?
C50 C55 H55 121.2 . . ?
C61 C56 C57 117.1(10) . . ?
C61 C56 S9 121.7(8) . . ?
C57 C56 S9 121.1(9) . . ?
C58 C57 C56 119.1(12) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C59 C58 C57 125.8(14) . . ?
C59 C58 H58 117.1 . . ?
C57 C58 H58 117.1 . . ?
C58 C59 C60 118.4(13) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 116.4(12) . . ?
C61 C60 H60 121.8 . . ?
C59 C60 H60 121.8 . . ?
C56 C61 C60 122.9(11) . . ?
C56 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
C67 C62 C63 121.9(10) . . ?
C67 C62 S10 115.8(8) . . ?
C63 C62 S10 122.3(8) . . ?
C64 C63 C62 119.5(10) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 121.9(11) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C66 117.1(10) . . ?
C64 C65 H65 121.4 . . ?
C66 C65 H65 121.4 . . ?
C67 C66 C65 122.3(12) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C62 C67 C66 117.0(12) . . ?
C62 C67 H67 121.5 . . ?
C66 C67 H67 121.5 . . ?
C73 C68 C69 122.1(12) . . ?
C73 C68 S11 119.7(9) . . ?
C69 C68 S11 118.2(9) . . ?
C70 C69 C68 117.8(12) . . ?
C70 C69 H69 121.1 . . ?
C68 C69 H69 121.1 . . ?
C69 C70 C71 119.6(12) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
C72 C71 C70 119.7(11) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 121.1(13) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C68 C73 C72 119.6(13) . . ?
C68 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C79 119.2(10) . . ?
C75 C74 S12 118.3(9) . . ?
C79 C74 S12 122.4(8) . . ?
C74 C75 C76 119.7(12) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C77 C76 C75 121.6(13) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C76 C77 C78 119.9(13) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 118.7(12) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C78 C79 C74 120.8(11) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
C85 C80 C81 114.6(11) . . ?
C85 C80 S13 123.2(9) . . ?
C81 C80 S13 121.9(9) . . ?
C80 C81 C82 119.8(12) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C83 C82 C81 121.7(13) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C82 C83 C84 119.3(14) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C83 C84 C85 118.7(15) . . ?
C83 C84 H84 120.6 . . ?
C85 C84 H84 120.7 . . ?
C80 C85 C84 125.9(14) . . ?
C80 C85 H85 117.1 . . ?
C84 C85 H85 117.1 . . ?
C87 C86 C91 116.3(11) . . ?
C87 C86 S14 124.2(11) . . ?
C91 C86 S14 119.5(9) . . ?
C86 C87 C88 121.2(12) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C89 C88 C87 121.4(13) . . ?
C89 C88 H88 119.3 . . ?
C87 C88 H88 119.3 . . ?
C88 C89 C90 118.7(13) . . ?
C88 C89 H89 120.6 . . ?
C90 C89 H89 120.6 . . ?
C91 C90 C89 122.5(13) . . ?
C91 C90 H90 118.8 . . ?
C89 C90 H90 118.8 . . ?
C90 C91 C86 119.8(12) . . ?
C90 C91 H91 120.1 . . ?
C86 C91 H91 120.1 . . ?
N3 C92 C93 123.9(10) . . ?
N3 C92 H92 118.0 . . ?
C93 C92 H92 118.0 . . ?
C92 C93 C94 122.3(11) . . ?
C92 C93 H93 118.9 . . ?
C94 C93 H93 118.9 . . ?
N4 C94 C93 125.1(10) . . ?
N4 C94 C95 122.4(9) . . ?
C93 C94 C95 112.5(9) . . ?
C96 C95 C94 122.0(9) . . ?
C96 C95 H95 119.0 . . ?
C94 C95 H95 119.0 . . ?
N3 C96 C95 122.4(9) . . ?
N3 C96 H96 118.8 . . ?
C95 C96 H96 118.8 . . ?
N4 C97 H97A 109.5 . . ?
N4 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N4 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N4 C98 H98A 109.5 . . ?
N4 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N4 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
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 N1 1.993(8) . ?
Zn1 S1 2.354(3) . ?
Zn1 S3 2.360(3) . ?
Zn1 S2 2.366(3) . ?
Zn2 S5 2.313(3) . ?
Zn2 S4 2.327(3) . ?
Zn2 S15 2.347(2) . ?
Zn2 S1 2.351(3) . ?
Zn3 S14 2.266(3) . ?
Zn3 S5 2.375(3) . ?
Zn3 S6 2.393(3) . ?
Zn3 S11 2.394(3) . ?
Zn4 S15 2.329(2) . ?
Zn4 S10 2.332(2) . ?
Zn4 S6 2.348(3) . ?
Zn4 S7 2.378(2) . ?
Zn5 N3 2.011(7) . ?
Zn5 S12 2.339(2) . ?
Zn5 S7 2.340(3) . ?
Zn5 S8 2.367(3) . ?
Zn6 S15 2.335(2) . ?
Zn6 S2 2.349(3) . ?
Zn6 S9 2.350(3) . ?
Zn6 S8 2.376(2) . ?
Zn7 S11 2.318(2) . ?
Zn7 S15 2.336(2) . ?
Zn7 S3 2.346(3) . ?
Zn7 S12 2.351(2) . ?
Zn8 S13 2.311(3) . ?
Zn8 S9 2.381(3) . ?
Zn8 S10 2.382(3) . ?
Zn8 S4 2.406(3) . ?
S1 C8 1.801(11) . ?
S2 C14 1.771(10) . ?
S3 C20 1.782(9) . ?
S4 C26 1.788(9) . ?
S5 C32 1.766(8) . ?
S6 C38 1.783(10) . ?
S7 C44 1.807(11) . ?
S8 C50 1.798(10) . ?
S9 C56 1.785(10) . ?
S10 C62 1.806(10) . ?
S11 C68 1.837(12) . ?
S12 C74 1.777(10) . ?
S13 C80 1.717(11) . ?
S14 C86 1.759(11) . ?
N1 C5 1.349(13) . ?
N1 C1 1.365(13) . ?
N2 C3 1.360(13) . ?
N2 C7 1.438(14) . ?
N2 C6 1.452(13) . ?
N3 C92 1.330(14) . ?
N3 C96 1.352(12) . ?
N4 C94 1.307(13) . ?
N4 C98 1.431(16) . ?
N4 C97 1.460(15) . ?
C1 C2 1.353(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.425(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(13) . ?
C4 C5 1.395(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.342(15) . ?
C8 C13 1.380(14) . ?
C9 C10 1.414(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.350(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.412(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.386(17) . ?
C14 C19 1.423(17) . ?
C15 C16 1.396(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.31(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.46(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(18) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.405(14) . ?
C20 C21 1.415(14) . ?
C21 C22 1.388(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.379(13) . ?
C26 C31 1.393(15) . ?
C27 C28 1.384(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.345(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.380(13) . ?
C32 C33 1.423(14) . ?
C33 C34 1.382(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.326(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.330(16) . ?
C38 C43 1.401(14) . ?
C39 C40 1.425(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.360(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(15) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.360(16) . ?
C44 C45 1.378(14) . ?
C45 C46 1.452(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.347(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.360(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(17) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.368(15) . ?
C50 C55 1.411(15) . ?
C51 C52 1.359(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(14) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.375(15) . ?
C56 C57 1.378(16) . ?
C57 C58 1.319(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.317(19) . ?
C58 H58 0.9500 . ?
C59 C60 1.400(19) . ?
C59 H59 0.9500 . ?
C60 C61 1.395(18) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.388(15) . ?
C62 C63 1.395(14) . ?
C63 C64 1.359(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(18) . ?
C64 H64 0.9500 . ?
C65 C66 1.415(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.397(17) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.288(18) . ?
C68 C69 1.398(17) . ?
C69 C70 1.388(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.405(18) . ?
C70 H70 0.9500 . ?
C71 C72 1.298(18) . ?
C71 H71 0.9500 . ?
C72 C73 1.429(17) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.364(15) . ?
C74 C79 1.408(15) . ?
C75 C76 1.379(18) . ?
C75 H75 0.9500 . ?
C76 C77 1.35(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.40(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.367(15) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C85 1.389(18) . ?
C80 C81 1.430(15) . ?
C81 C82 1.448(18) . ?
C81 H81 0.9500 . ?
C82 C83 1.36(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.39(2) . ?
C83 H83 0.9500 . ?
C84 C85 1.39(2) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.338(17) . ?
C86 C91 1.431(18) . ?
C87 C88 1.453(18) . ?
C87 H87 0.9500 . ?
C88 C89 1.28(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.38(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.362(19) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 C93 1.366(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.407(15) . ?
C93 H93 0.9500 . ?
C94 C95 1.430(15) . ?
C95 C96 1.378(14) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
