# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 795210'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H75 N O5 S14 Zn8'
_chemical_formula_weight         2150.25

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   16.951(2)
_cell_length_b                   20.589(3)
_cell_length_c                   25.375(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.243(2)
_cell_angle_gamma                90.00
_cell_volume                     8804(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4360
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25950
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.56
_reflns_number_total             13187
_reflns_number_gt                12317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;

_refine_special_details          
;
The largest residul electron density peak is 1.04 e?⁻³, which is 
located at 0.95 Å from Zn7 atom; the deepest hole is -0.83 e?⁻³,
which is located at 0.79 Å from Zn3 atom.  
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0810P)²+116.9198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         13187
_refine_ls_number_parameters     999
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.60063(5) 0.25933(4) 0.08208(4) 0.01728(19) Uani 1 1 d . . .
Zn2 Zn 0.47471(5) 0.11909(4) 0.09666(3) 0.01399(18) Uani 1 1 d . . .
Zn3 Zn 0.68541(5) 0.09676(4) 0.06873(3) 0.01425(18) Uani 1 1 d . . .
Zn4 Zn 0.64587(5) 0.16704(4) 0.20311(3) 0.01478(18) Uani 1 1 d . . .
Zn5 Zn 0.47002(5) 0.08401(4) 0.23971(3) 0.01461(18) Uani 1 1 d . . .
Zn6 Zn 0.52907(5) -0.02716(4) 0.02568(3) 0.01439(18) Uani 1 1 d . . .
Zn7 Zn 0.60808(5) -0.01223(4) 0.16911(3) 0.01376(18) Uani 1 1 d . . .
Zn8 Zn 0.81787(5) 0.04785(4) 0.18985(3) 0.01681(19) Uani 1 1 d . . .
S1 S 0.58922(12) 0.26737(9) 0.17401(8) 0.0191(4) Uani 1 1 d . . .
S2 S 0.49165(11) 0.20477(8) 0.03782(7) 0.0159(4) Uani 1 1 d . . .
S3 S 0.71810(11) 0.20745(8) 0.06683(7) 0.0159(4) Uani 1 1 d . . .
S4 S 0.40662(11) 0.14782(8) 0.17010(7) 0.0139(4) Uani 1 1 d . . .
S5 S 0.41876(11) 0.02483(8) 0.05806(7) 0.0161(4) Uani 1 1 d . . .
S6 S 0.60957(11) 0.05558(9) -0.00511(7) 0.0162(4) Uani 1 1 d . . .
S7 S 0.78438(11) 0.02371(9) 0.09866(8) 0.0170(4) Uani 1 1 d . . .
S8 S 0.95083(12) 0.02583(12) 0.19897(9) 0.0276(5) Uani 1 1 d . . .
S9 S 0.78334(11) 0.15942(9) 0.20764(7) 0.0159(4) Uani 1 1 d . . .
S10 S 0.72084(11) -0.01215(9) 0.23169(7) 0.0161(4) Uani 1 1 d . . .
S11 S 0.48682(11) -0.02025(9) 0.20798(7) 0.0153(4) Uani 1 1 d . . .
S12 S 0.60370(11) -0.08216(8) 0.09593(7) 0.0157(4) Uani 1 1 d . . .
S13 S 0.58915(11) 0.12900(9) 0.27897(7) 0.0164(4) Uani 1 1 d . . .
S14 S 0.60113(10) 0.09380(8) 0.13662(7) 0.0122(4) Uani 1 1 d . . .
O1 O 0.6105(4) 0.3511(3) 0.0584(3) 0.0311(15) Uani 1 1 d . . .
H1A H 0.6147 0.3514 0.0253 0.047 Uiso 1 1 d R . .
H1B H 0.5695 0.3725 0.0644 0.047 Uiso 1 1 d R . .
O2 O 0.4927(3) -0.0702(2) -0.0404(2) 0.0204(13) Uani 1 1 d . . .
O3 O 0.3801(4) -0.1066(3) -0.0123(2) 0.0251(14) Uani 1 1 d . . .
N1 N 0.3997(4) 0.0881(3) 0.3024(3) 0.0176(14) Uani 1 1 d . . .
C1 C 0.6622(5) 0.3265(4) 0.1995(3) 0.0235(19) Uani 1 1 d . . .
C2 C 0.7322(6) 0.3338(4) 0.1775(4) 0.031(2) Uani 1 1 d . . .
H2 H 0.7420 0.3084 0.1477 0.037 Uiso 1 1 calc R . .
C3 C 0.7908(5) 0.3796(4) 0.1994(4) 0.029(2) Uani 1 1 d . . .
H3 H 0.8382 0.3863 0.1833 0.034 Uiso 1 1 calc R . .
C4 C 0.7766(7) 0.4136(5) 0.2441(4) 0.043(3) Uani 1 1 d . . .
H4 H 0.8155 0.4431 0.2596 0.052 Uiso 1 1 calc R . .
C5 C 0.7075(8) 0.4055(5) 0.2664(4) 0.045(3) Uani 1 1 d . . .
H5 H 0.6993 0.4292 0.2975 0.054 Uiso 1 1 calc R . .
C6 C 0.6470(7) 0.3615(4) 0.2436(4) 0.037(3) Uani 1 1 d . . .
H6 H 0.5982 0.3568 0.2585 0.045 Uiso 1 1 calc R . .
C7 C 0.4022(5) 0.2487(4) 0.0400(3) 0.0240(19) Uani 1 1 d . . .
C8 C 0.3338(5) 0.2269(4) 0.0086(4) 0.027(2) Uani 1 1 d . . .
H8 H 0.3371 0.1897 -0.0132 0.033 Uiso 1 1 calc R . .
C9 C 0.2623(6) 0.2583(6) 0.0088(5) 0.050(3) Uani 1 1 d . . .
H9 H 0.2173 0.2428 -0.0132 0.060 Uiso 1 1 calc R . .
C10 C 0.2547(6) 0.3125(5) 0.0409(4) 0.037(2) Uani 1 1 d . . .
H10 H 0.2047 0.3328 0.0425 0.045 Uiso 1 1 calc R . .
C11 C 0.3220(7) 0.3354(5) 0.0704(4) 0.041(3) Uani 1 1 d . . .
H11 H 0.3187 0.3741 0.0904 0.049 Uiso 1 1 calc R . .
C12 C 0.3944(6) 0.3039(4) 0.0717(4) 0.032(2) Uani 1 1 d . . .
H12 H 0.4389 0.3196 0.0941 0.039 Uiso 1 1 calc R . .
C13 C 0.7374(5) 0.2230(4) 0.0003(4) 0.0236(19) Uani 1 1 d . . .
C14 C 0.6761(6) 0.2262(5) -0.0418(4) 0.035(2) Uani 1 1 d . . .
H14 H 0.6220 0.2237 -0.0354 0.042 Uiso 1 1 calc R . .
C15 C 0.6975(6) 0.2333(5) -0.0939(4) 0.034(2) Uani 1 1 d . . .
H15 H 0.6574 0.2332 -0.1231 0.041 Uiso 1 1 calc R . .
C16 C 0.7761(6) 0.2402(5) -0.1029(4) 0.036(2) Uani 1 1 d . . .
H16 H 0.7901 0.2453 -0.1379 0.044 Uiso 1 1 calc R . .
C17 C 0.8331(6) 0.2397(5) -0.0606(4) 0.034(2) Uani 1 1 d . . .
H17 H 0.8868 0.2465 -0.0668 0.041 Uiso 1 1 calc R . .
C18 C 0.8162(6) 0.2296(4) -0.0095(4) 0.030(2) Uani 1 1 d . . .
H18 H 0.8577 0.2273 0.0188 0.036 Uiso 1 1 calc R . .
C19 C 0.3085(4) 0.1187(4) 0.1511(3) 0.0157(16) Uani 1 1 d . . .
C20 C 0.2870(4) 0.0542(4) 0.1596(3) 0.0148(16) Uani 1 1 d . . .
H20 H 0.3253 0.0238 0.1744 0.018 Uiso 1 1 calc R . .
C21 C 0.2078(5) 0.0351(4) 0.1459(3) 0.0232(19) Uani 1 1 d . . .
H21 H 0.1922 -0.0079 0.1537 0.028 Uiso 1 1 calc R . .
C22 C 0.1532(5) 0.0765(5) 0.1218(4) 0.030(2) Uani 1 1 d . . .
H22 H 0.1002 0.0627 0.1121 0.036 Uiso 1 1 calc R . .
C23 C 0.1769(5) 0.1415(4) 0.1113(4) 0.026(2) Uani 1 1 d . . .
H23 H 0.1401 0.1711 0.0936 0.031 Uiso 1 1 calc R . .
C24 C 0.2531(5) 0.1604(4) 0.1269(3) 0.0240(19) Uani 1 1 d . . .
H24 H 0.2681 0.2040 0.1208 0.029 Uiso 1 1 calc R . .
C25 C 0.3562(5) 0.0533(4) 0.0009(3) 0.0192(17) Uani 1 1 d . . .
C26 C 0.2743(5) 0.0591(4) 0.0072(4) 0.026(2) Uani 1 1 d . . .
H26 H 0.2542 0.0490 0.0397 0.032 Uiso 1 1 calc R . .
C27 C 0.2236(5) 0.0810(4) -0.0380(4) 0.033(2) Uani 1 1 d . . .
H27 H 0.1683 0.0853 -0.0353 0.040 Uiso 1 1 calc R . .
C28 C 0.2515(6) 0.0954(4) -0.0836(4) 0.034(2) Uani 1 1 d . . .
H28 H 0.2164 0.1111 -0.1126 0.041 Uiso 1 1 calc R . .
C29 C 0.3318(5) 0.0877(4) -0.0894(3) 0.025(2) Uani 1 1 d . . .
H29 H 0.3506 0.0974 -0.1224 0.031 Uiso 1 1 calc R . .
C30 C 0.3852(5) 0.0658(4) -0.0471(3) 0.0237(19) Uani 1 1 d . . .
H30 H 0.4397 0.0597 -0.0512 0.028 Uiso 1 1 calc R . .
C31 C 0.6784(4) 0.0186(4) -0.0433(3) 0.0191(17) Uani 1 1 d . . .
C32 C 0.6934(5) -0.0492(4) -0.0401(4) 0.028(2) Uani 1 1 d . . .
H32 H 0.6694 -0.0756 -0.0157 0.034 Uiso 1 1 calc R . .
C33 C 0.7449(6) -0.0761(4) -0.0741(4) 0.037(2) Uani 1 1 d . . .
H33 H 0.7578 -0.1210 -0.0710 0.045 Uiso 1 1 calc R . .
C34 C 0.7763(7) -0.0402(6) -0.1108(4) 0.045(3) Uani 1 1 d . . .
H34 H 0.8076 -0.0603 -0.1351 0.054 Uiso 1 1 calc R . .
C35 C 0.7629(7) 0.0263(6) -0.1133(4) 0.044(3) Uani 1 1 d . . .
H35 H 0.7875 0.0523 -0.1378 0.052 Uiso 1 1 calc R . .
C36 C 0.7144(5) 0.0539(5) -0.0805(4) 0.030(2) Uani 1 1 d . . .
H36 H 0.7049 0.0993 -0.0831 0.036 Uiso 1 1 calc R . .
C37 C 0.8658(4) 0.0474(4) 0.0649(3) 0.0179(17) Uani 1 1 d . . .
C38 C 0.8862(5) 0.0062(4) 0.0233(3) 0.0252(19) Uani 1 1 d . . .
H38 H 0.8570 -0.0324 0.0143 0.030 Uiso 1 1 calc R . .
C39 C 0.9497(6) 0.0237(5) -0.0037(5) 0.045(3) Uani 1 1 d . . .
H39 H 0.9657 -0.0045 -0.0301 0.054 Uiso 1 1 calc R . .
C40 C 0.9894(6) 0.0798(7) 0.0066(5) 0.054(3) Uani 1 1 d . . .
H40 H 1.0329 0.0905 -0.0124 0.065 Uiso 1 1 calc R . .
C41 C 0.9669(5) 0.1213(5) 0.0445(4) 0.036(3) Uani 1 1 d . . .
H41 H 0.9935 0.1616 0.0508 0.043 Uiso 1 1 calc R . .
C42 C 0.9060(5) 0.1047(5) 0.0733(4) 0.035(2) Uani 1 1 d . . .
H42 H 0.8914 0.1336 0.0998 0.042 Uiso 1 1 calc R . .
C43 C 0.9847(5) 0.0106(4) 0.2658(3) 0.0246(19) Uani 1 1 d . . .
C44 C 1.0612(7) 0.0248(6) 0.2851(4) 0.044(3) Uani 1 1 d . . .
H44 H 1.0957 0.0429 0.2618 0.053 Uiso 1 1 calc R . .
C45 C 1.0902(6) 0.0135(6) 0.3382(5) 0.048(3) Uani 1 1 d . . .
H45 H 1.1440 0.0231 0.3502 0.058 Uiso 1 1 calc R . .
C46 C 1.0421(6) -0.0110(5) 0.3723(4) 0.033(2) Uani 1 1 d . . .
H46 H 1.0604 -0.0161 0.4088 0.040 Uiso 1 1 calc R . .
C47 C 0.9655(6) -0.0283(5) 0.3532(4) 0.036(2) Uani 1 1 d . . .
H47 H 0.9322 -0.0475 0.3767 0.044 Uiso 1 1 calc R . .
C48 C 0.9369(6) -0.0187(5) 0.3019(4) 0.036(2) Uani 1 1 d . . .
H48 H 0.8842 -0.0317 0.2899 0.043 Uiso 1 1 calc R . .
C49 C 0.8188(5) 0.1775(4) 0.2746(3) 0.0176(17) Uani 1 1 d . . .
C50 C 0.8936(6) 0.1507(4) 0.2965(4) 0.033(2) Uani 1 1 d . . .
H50 H 0.9226 0.1234 0.2754 0.039 Uiso 1 1 calc R . .
C51 C 0.9236(7) 0.1643(5) 0.3485(4) 0.037(3) Uani 1 1 d . . .
H51 H 0.9725 0.1457 0.3629 0.044 Uiso 1 1 calc R . .
C52 C 0.8823(6) 0.2050(4) 0.3792(3) 0.033(2) Uani 1 1 d . . .
H52 H 0.9025 0.2136 0.4150 0.040 Uiso 1 1 calc R . .
C53 C 0.8099(6) 0.2339(5) 0.3574(4) 0.035(2) Uani 1 1 d . . .
H53 H 0.7825 0.2636 0.3776 0.042 Uiso 1 1 calc R . .
C54 C 0.7803(5) 0.2178(4) 0.3062(3) 0.024(2) Uani 1 1 d . . .
H54 H 0.7306 0.2355 0.2923 0.029 Uiso 1 1 calc R . .
C55 C 0.7466(5) -0.0974(4) 0.2338(3) 0.0205(18) Uani 1 1 d . . .
C56 C 0.8096(5) -0.1212(4) 0.2076(3) 0.0225(18) Uani 1 1 d . . .
H56 H 0.8401 -0.0921 0.1890 0.027 Uiso 1 1 calc R . .
C57 C 0.8271(5) -0.1863(4) 0.2090(4) 0.031(2) Uani 1 1 d . . .
H57 H 0.8698 -0.2030 0.1917 0.037 Uiso 1 1 calc R . .
C58 C 0.7812(6) -0.2266(4) 0.2359(4) 0.030(2) Uani 1 1 d . . .
H58 H 0.7909 -0.2720 0.2356 0.036 Uiso 1 1 calc R . .
C59 C 0.7204(5) -0.2031(4) 0.2639(4) 0.025(2) Uani 1 1 d . . .
H59 H 0.6912 -0.2323 0.2834 0.030 Uiso 1 1 calc R . .
C60 C 0.7032(5) -0.1388(4) 0.2634(3) 0.0244(19) Uani 1 1 d . . .
H60 H 0.6626 -0.1223 0.2827 0.029 Uiso 1 1 calc R . .
C61 C 0.5026(4) -0.0731(3) 0.2635(3) 0.0135(15) Uani 1 1 d . . .
C62 C 0.4801(6) -0.1382(4) 0.2572(3) 0.027(2) Uani 1 1 d . . .
H62 H 0.4614 -0.1540 0.2229 0.033 Uiso 1 1 calc R . .
C63 C 0.4845(6) -0.1801(5) 0.2999(4) 0.034(2) Uani 1 1 d . . .
H63 H 0.4703 -0.2244 0.2946 0.041 Uiso 1 1 calc R . .
C64 C 0.5092(6) -0.1582(5) 0.3492(4) 0.032(2) Uani 1 1 d . . .
H64 H 0.5104 -0.1871 0.3785 0.038 Uiso 1 1 calc R . .
C65 C 0.5325(5) -0.0944(5) 0.3576(3) 0.027(2) Uani 1 1 d . . .
H65 H 0.5501 -0.0796 0.3923 0.032 Uiso 1 1 calc R . .
C66 C 0.5302(4) -0.0519(4) 0.3147(3) 0.0180(17) Uani 1 1 d . . .
H66 H 0.5474 -0.0083 0.3202 0.022 Uiso 1 1 calc R . .
C67 C 0.5508(5) -0.1504(4) 0.1176(3) 0.0195(17) Uani 1 1 d . . .
C68 C 0.5936(5) -0.1992(4) 0.1489(4) 0.027(2) Uani 1 1 d . . .
H68 H 0.6494 -0.1956 0.1578 0.032 Uiso 1 1 calc R . .
C69 C 0.5525(6) -0.2515(4) 0.1660(4) 0.031(2) Uani 1 1 d . . .
H69 H 0.5815 -0.2842 0.1861 0.037 Uiso 1 1 calc R . .
C70 C 0.4723(6) -0.2585(4) 0.1555(4) 0.031(2) Uani 1 1 d . . .
H70 H 0.4457 -0.2937 0.1702 0.037 Uiso 1 1 calc R . .
C71 C 0.4306(5) -0.2137(4) 0.1231(4) 0.031(2) Uani 1 1 d . . .
H71 H 0.3754 -0.2196 0.1135 0.037 Uiso 1 1 calc R . .
C72 C 0.4685(5) -0.1599(5) 0.1043(4) 0.030(2) Uani 1 1 d . . .
H72 H 0.4388 -0.1293 0.0822 0.036 Uiso 1 1 calc R . .
C73 C 0.5587(5) 0.1966(4) 0.3142(3) 0.0197(18) Uani 1 1 d . . .
C74 C 0.5001(5) 0.2410(4) 0.2949(3) 0.0240(19) Uani 1 1 d . . .
H74 H 0.4739 0.2354 0.2601 0.029 Uiso 1 1 calc R . .
C75 C 0.4793(6) 0.2928(4) 0.3252(4) 0.033(2) Uani 1 1 d . . .
H75 H 0.4391 0.3220 0.3108 0.039 Uiso 1 1 calc R . .
C76 C 0.5153(7) 0.3027(6) 0.3753(5) 0.051(3) Uani 1 1 d . . .
H76 H 0.5027 0.3399 0.3948 0.061 Uiso 1 1 calc R . .
C77 C 0.5711(7) 0.2577(5) 0.3978(4) 0.047(3) Uani 1 1 d . . .
H77 H 0.5924 0.2614 0.4339 0.057 Uiso 1 1 calc R . .
C78 C 0.5950(6) 0.2071(5) 0.3663(3) 0.032(2) Uani 1 1 d . . .
H78 H 0.6366 0.1791 0.3803 0.039 Uiso 1 1 calc R . .
C79 C 0.3192(5) 0.0975(4) 0.2923(4) 0.028(2) Uani 1 1 d . . .
H79 H 0.2958 0.0969 0.2565 0.034 Uiso 1 1 calc R . .
C80 C 0.2714(5) 0.1078(4) 0.3316(4) 0.029(2) Uani 1 1 d . . .
H80 H 0.2165 0.1162 0.3229 0.035 Uiso 1 1 calc R . .
C81 C 0.3029(5) 0.1059(5) 0.3834(4) 0.027(2) Uani 1 1 d . . .
H81 H 0.2703 0.1125 0.4111 0.033 Uiso 1 1 calc R . .
C82 C 0.3842(5) 0.0942(4) 0.3949(3) 0.0177(17) Uani 1 1 d . . .
C83 C 0.4307(5) 0.0855(3) 0.3537(3) 0.0174(17) Uani 1 1 d . . .
H83 H 0.4859 0.0776 0.3617 0.021 Uiso 1 1 calc R . .
C84 C 0.4222(5) -0.0915(3) -0.0483(3) 0.0152(16) Uani 1 1 d . . .
O4 O 0.7613(5) 0.3943(4) 0.0528(3) 0.0454(18) Uiso 1 1 d . . .
H4A H 0.7340 0.3717 0.0294 0.068 Uiso 1 1 d R . .
H4B H 0.7582 0.4342 0.0441 0.068 Uiso 1 1 d R . .
O5 O 0.5261(5) 0.4371(4) 0.1072(4) 0.054(2) Uiso 1 1 d . . .
H5A H 0.4909 0.4102 0.0947 0.080 Uiso 1 1 d R . .
H5B H 0.5041 0.4726 0.1145 0.080 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 1.996(6) . ?
Zn1 S3 2.329(2) . ?
Zn1 S2 2.342(2) . ?
Zn1 S1 2.367(2) . ?
Zn2 S14 2.3279(18) . ?
Zn2 S5 2.3289(19) . ?
Zn2 S2 2.349(2) . ?
Zn2 S4 2.371(2) . ?
Zn3 S6 2.3147(19) . ?
Zn3 S7 2.319(2) . ?
Zn3 S3 2.3471(19) . ?
Zn3 S14 2.355(2) . ?
Zn4 S9 2.326(2) . ?
Zn4 S14 2.3275(19) . ?
Zn4 S1 2.362(2) . ?
Zn4 S13 2.376(2) . ?
Zn5 N1 2.091(7) . ?
Zn5 S11 2.321(2) . ?
Zn5 S13 2.343(2) . ?
Zn5 S4 2.3639(19) . ?
Zn6 O2 1.938(6) . ?
Zn6 S12 2.3602(19) . ?
Zn6 S6 2.368(2) . ?
Zn6 S5 2.377(2) . ?
Zn7 S14 2.3319(19) . ?
Zn7 S12 2.344(2) . ?
Zn7 S10 2.3483(19) . ?
Zn7 S11 2.380(2) . ?
Zn8 S8 2.286(2) . ?
Zn8 S7 2.374(2) . ?
Zn8 S10 2.396(2) . ?
Zn8 S9 2.425(2) . ?
S1 C1 1.805(8) . ?
S2 C7 1.772(9) . ?
S3 C13 1.784(9) . ?
S4 C19 1.785(7) . ?
S5 C25 1.798(7) . ?
S6 C31 1.769(8) . ?
S7 C37 1.771(8) . ?
S8 C43 1.758(8) . ?
S9 C49 1.779(7) . ?
S10 C55 1.807(8) . ?
S11 C61 1.778(7) . ?
S12 C67 1.785(8) . ?
S13 C73 1.763(8) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8500 . ?
O2 C84 1.268(9) . ?
O3 C84 1.257(10) . ?
N1 C83 1.349(10) . ?
N1 C79 1.375(11) . ?
C1 C2 1.373(14) . ?
C1 C6 1.381(13) . ?
C2 C3 1.436(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.442(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.407(12) . ?
C7 C12 1.406(12) . ?
C8 C9 1.374(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.392(12) . ?
C13 C14 1.408(12) . ?
C14 C15 1.418(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.368(11) . ?
C19 C20 1.399(10) . ?
C20 C21 1.406(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.354(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.430(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.386(12) . ?
C25 C26 1.420(12) . ?
C26 C27 1.427(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.332(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.383(12) . ?
C31 C32 1.419(11) . ?
C32 C33 1.404(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.346(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.357(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.368(13) . ?
C37 C38 1.425(11) . ?
C38 C39 1.383(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.347(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(14) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.368(14) . ?
C43 C48 1.422(14) . ?
C44 C45 1.404(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.353(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.367(12) . ?
C49 C50 1.439(12) . ?
C50 C51 1.389(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.421(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(12) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.397(12) . ?
C55 C56 1.405(12) . ?
C56 C57 1.374(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.369(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.356(11) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.402(10) . ?
C61 C62 1.399(10) . ?
C62 C63 1.379(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.353(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(11) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.413(11) . ?
C67 C68 1.428(11) . ?
C68 C69 1.378(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.365(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.378(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.391(13) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.399(11) . ?
C73 C78 1.412(10) . ?
C74 C75 1.382(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.366(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.401(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.400(13) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.369(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.364(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.398(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.388(11) . ?
C82 C84 1.516(10) 2 ?
C83 H83 0.9500 . ?
C84 C82 1.516(10) 2_554 ?
O4 H4A 0.8499 . ?
O4 H4B 0.8500 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?

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
O1 Zn1 S3 106.5(2) . . ?
O1 Zn1 S2 113.40(19) . . ?
S3 Zn1 S2 110.14(7) . . ?
O1 Zn1 S1 104.4(2) . . ?
S3 Zn1 S1 111.03(7) . . ?
S2 Zn1 S1 111.18(8) . . ?
S14 Zn2 S5 108.08(7) . . ?
S14 Zn2 S2 105.93(7) . . ?
S5 Zn2 S2 115.53(7) . . ?
S14 Zn2 S4 102.54(7) . . ?
S5 Zn2 S4 109.13(7) . . ?
S2 Zn2 S4 114.57(7) . . ?
S6 Zn3 S7 110.24(7) . . ?
S6 Zn3 S3 116.79(7) . . ?
S7 Zn3 S3 118.20(7) . . ?
S6 Zn3 S14 104.77(7) . . ?
S7 Zn3 S14 102.61(7) . . ?
S3 Zn3 S14 101.73(7) . . ?
S9 Zn4 S14 103.75(7) . . ?
S9 Zn4 S1 116.45(7) . . ?
S14 Zn4 S1 104.52(7) . . ?
S9 Zn4 S13 115.42(7) . . ?
S14 Zn4 S13 104.18(7) . . ?
S1 Zn4 S13 110.79(7) . . ?
N1 Zn5 S11 113.75(18) . . ?
N1 Zn5 S13 101.35(18) . . ?
S11 Zn5 S13 112.36(7) . . ?
N1 Zn5 S4 107.21(19) . . ?
S11 Zn5 S4 108.53(7) . . ?
S13 Zn5 S4 113.49(7) . . ?
O2 Zn6 S12 121.87(17) . . ?
O2 Zn6 S6 100.59(18) . . ?
S12 Zn6 S6 108.28(7) . . ?
O2 Zn6 S5 108.51(17) . . ?
S12 Zn6 S5 109.40(7) . . ?
S6 Zn6 S5 107.06(7) . . ?
S14 Zn7 S12 107.40(7) . . ?
S14 Zn7 S10 104.15(7) . . ?
S12 Zn7 S10 119.30(7) . . ?
S14 Zn7 S11 101.46(7) . . ?
S12 Zn7 S11 109.34(7) . . ?
S10 Zn7 S11 113.32(7) . . ?
S8 Zn8 S7 100.70(8) . . ?
S8 Zn8 S10 124.74(8) . . ?
S7 Zn8 S10 102.77(7) . . ?
S8 Zn8 S9 115.11(8) . . ?
S7 Zn8 S9 110.04(7) . . ?
S10 Zn8 S9 102.40(7) . . ?
C1 S1 Zn4 103.8(3) . . ?
C1 S1 Zn1 105.9(3) . . ?
Zn4 S1 Zn1 99.96(8) . . ?
C7 S2 Zn1 111.9(3) . . ?
C7 S2 Zn2 101.5(3) . . ?
Zn1 S2 Zn2 101.54(7) . . ?
C13 S3 Zn1 108.9(3) . . ?
C13 S3 Zn3 105.2(3) . . ?
Zn1 S3 Zn3 103.53(8) . . ?
C19 S4 Zn5 110.5(2) . . ?
C19 S4 Zn2 102.9(2) . . ?
Zn5 S4 Zn2 103.18(7) . . ?
C25 S5 Zn2 104.2(3) . . ?
C25 S5 Zn6 106.6(3) . . ?
Zn2 S5 Zn6 102.77(8) . . ?
C31 S6 Zn3 105.1(2) . . ?
C31 S6 Zn6 108.0(3) . . ?
Zn3 S6 Zn6 106.60(8) . . ?
C37 S7 Zn3 103.7(3) . . ?
C37 S7 Zn8 107.3(3) . . ?
Zn3 S7 Zn8 105.74(8) . . ?
C43 S8 Zn8 110.3(3) . . ?
C49 S9 Zn4 105.4(3) . . ?
C49 S9 Zn8 108.2(3) . . ?
Zn4 S9 Zn8 108.39(7) . . ?
C55 S10 Zn7 101.3(2) . . ?
C55 S10 Zn8 109.8(3) . . ?
Zn7 S10 Zn8 104.37(8) . . ?
C61 S11 Zn5 107.7(2) . . ?
C61 S11 Zn7 108.0(2) . . ?
Zn5 S11 Zn7 102.92(8) . . ?
C67 S12 Zn7 102.3(3) . . ?
C67 S12 Zn6 111.4(3) . . ?
Zn7 S12 Zn6 105.77(7) . . ?
C73 S13 Zn5 104.0(3) . . ?
C73 S13 Zn4 108.5(3) . . ?
Zn5 S13 Zn4 101.06(8) . . ?
Zn4 S14 Zn2 112.50(8) . . ?
Zn4 S14 Zn7 110.51(7) . . ?
Zn2 S14 Zn7 111.85(7) . . ?
Zn4 S14 Zn3 109.74(8) . . ?
Zn2 S14 Zn3 106.16(7) . . ?
Zn7 S14 Zn3 105.75(7) . . ?
Zn1 O1 H1A 108.8 . . ?
Zn1 O1 H1B 109.8 . . ?
H1A O1 H1B 109.5 . . ?
C84 O2 Zn6 119.9(5) . . ?
C83 N1 C79 117.5(7) . . ?
C83 N1 Zn5 122.5(5) . . ?
C79 N1 Zn5 119.9(6) . . ?
C2 C1 C6 121.2(8) . . ?
C2 C1 S1 121.2(7) . . ?
C6 C1 S1 117.4(7) . . ?
C1 C2 C3 120.5(9) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 118.5(9) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.0(9) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 121.0(9) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 117.7(10) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C8 C7 C12 117.3(8) . . ?
C8 C7 S2 118.4(6) . . ?
C12 C7 S2 124.3(7) . . ?
C9 C8 C7 121.4(9) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 121.1(10) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 117.8(9) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 122.1(9) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 120.2(9) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 120.2(8) . . ?
C18 C13 S3 117.7(7) . . ?
C14 C13 S3 122.0(7) . . ?
C13 C14 C15 118.0(9) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 118.9(9) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 122.7(9) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C13 119.1(8) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C24 C19 C20 119.1(7) . . ?
C24 C19 S4 119.0(6) . . ?
C20 C19 S4 121.9(5) . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 121.5(8) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.8(8) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.2(8) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C19 C24 C23 122.2(8) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C30 C25 C26 121.7(7) . . ?
C30 C25 S5 122.3(6) . . ?
C26 C25 S5 115.9(6) . . ?
C25 C26 C27 116.6(8) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 H26 121.7 . . ?
C28 C27 C26 121.9(9) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.6(9) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.9(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 118.2(8) . . ?
C25 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C36 C31 C32 117.8(8) . . ?
C36 C31 S6 120.9(7) . . ?
C32 C31 S6 121.1(7) . . ?
C33 C32 C31 118.2(8) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 121.8(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.9(10) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.5(10) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 122.6(9) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C42 C37 C38 118.2(8) . . ?
C42 C37 S7 124.2(6) . . ?
C38 C37 S7 117.4(6) . . ?
C39 C38 C37 118.3(8) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 121.8(10) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 119.9(10) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.1(10) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.5(9) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C48 116.5(8) . . ?
C44 C43 S8 120.2(8) . . ?
C48 C43 S8 123.3(7) . . ?
C43 C44 C45 121.8(10) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 120.3(10) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 118.8(9) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 121.7(10) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C43 120.8(9) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C54 C49 C50 117.6(7) . . ?
C54 C49 S9 123.7(6) . . ?
C50 C49 S9 118.7(6) . . ?
C51 C50 C49 120.4(9) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.1(9) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 120.1(8) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 118.4(9) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C49 C54 C53 123.4(8) . . ?
C49 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C60 C55 C56 120.8(7) . . ?
C60 C55 S10 117.9(6) . . ?
C56 C55 S10 121.2(6) . . ?
C57 C56 C55 120.1(8) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 118.1(9) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
C57 C58 C59 122.2(8) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C60 C59 C58 120.1(8) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 118.4(8) . . ?
C59 C60 H60 120.8 . . ?
C55 C60 H60 120.8 . . ?
C66 C61 C62 117.6(7) . . ?
C66 C61 S11 123.4(6) . . ?
C62 C61 S11 118.7(6) . . ?
C63 C62 C61 121.2(8) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C62 120.2(9) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.8(9) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C66 119.7(8) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C61 120.4(7) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C72 C67 C68 117.6(7) . . ?
C72 C67 S12 123.5(6) . . ?
C68 C67 S12 118.9(6) . . ?
C69 C68 C67 118.8(8) . . ?
C69 C68 H68 120.6 . . ?
C67 C68 H68 120.6 . . ?
C70 C69 C68 123.2(8) . . ?
C70 C69 H69 118.4 . . ?
C68 C69 H69 118.4 . . ?
C69 C70 C71 118.7(8) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C70 C71 C72 120.8(8) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 120.6(8) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.7 . . ?
C74 C73 C78 116.7(8) . . ?
C74 C73 S13 125.0(6) . . ?
C78 C73 S13 118.3(6) . . ?
C75 C74 C73 121.5(8) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C76 C75 C74 121.1(9) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 119.7(10) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 118.9(10) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 H77 120.5 . . ?
C77 C78 C73 121.6(9) . . ?
C77 C78 H78 119.2 . . ?
C73 C78 H78 119.2 . . ?
C80 C79 N1 122.6(8) . . ?
C80 C79 H79 118.7 . . ?
N1 C79 H79 118.7 . . ?
C79 C80 C81 119.9(8) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C80 C81 C82 118.6(8) . . ?
C80 C81 H81 120.7 . . ?
C82 C81 H81 120.7 . . ?
C83 C82 C81 119.6(7) . . ?
C83 C82 C84 119.7(7) . 2 ?
C81 C82 C84 120.8(7) . 2 ?
N1 C83 C82 121.8(7) . . ?
N1 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
O3 C84 O2 124.8(7) . . ?
O3 C84 C82 117.8(7) . 2_554 ?
O2 C84 C82 117.2(7) . 2_554 ?
H4A O4 H4B 109.5 . . ?
H5A O5 H5B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.173
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1012102'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H88 N2 S15 Zn8'
_chemical_formula_weight         2369.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   25.9462(6)
_cell_length_b                   13.3330(2)
_cell_length_c                   28.9328(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.500(2)
_cell_angle_gamma                90.00
_cell_volume                     9899.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      67.39

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4824
_exptl_absorpt_coefficient_mu    5.440
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82586
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         67.50
_reflns_number_total             17707
_reflns_number_gt                13750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0693P)²+102.5607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17707
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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 0.16014(4) 0.24422(7) 0.34630(3) 0.0314(2) Uani 1 1 d . . .
Zn2 Zn 0.22591(4) 0.48355(7) 0.31946(3) 0.0270(2) Uani 1 1 d . . .
Zn3 Zn 0.29517(4) 0.23736(7) 0.31486(3) 0.0261(2) Uani 1 1 d . . .
Zn4 Zn 0.17662(4) 0.29683(7) 0.22254(3) 0.0274(2) Uani 1 1 d . . .
Zn5 Zn 0.37376(4) 0.47022(7) 0.35519(3) 0.0299(2) Uani 1 1 d . . .
Zn6 Zn 0.31229(4) 0.43788(7) 0.22731(3) 0.0262(2) Uani 1 1 d . . .
Zn7 Zn 0.18815(4) 0.56604(7) 0.19676(3) 0.0292(2) Uani 1 1 d . . .
Zn8 Zn 0.29276(4) 0.17255(7) 0.18997(3) 0.0282(2) Uani 1 1 d . . .
S1 S 0.10507(15) 0.1541(3) 0.38509(12) 0.0852(10) Uani 1 1 d . . .
S2 S 0.19865(7) 0.39263(13) 0.38088(6) 0.0291(4) Uani 1 1 d . . .
S3 S 0.22887(7) 0.13424(13) 0.33419(6) 0.0282(4) Uani 1 1 d . . .
S4 S 0.11353(7) 0.29013(13) 0.27187(6) 0.0294(4) Uani 1 1 d . . .
S5 S 0.15850(7) 0.57001(13) 0.27085(6) 0.0281(4) Uani 1 1 d . . .
S6 S 0.30067(7) 0.57946(13) 0.34417(6) 0.0280(4) Uani 1 1 d . . .
S7 S 0.34360(7) 0.31225(13) 0.37980(6) 0.0293(4) Uani 1 1 d . . .
S8 S 0.34575(7) 0.15907(13) 0.26368(6) 0.0266(4) Uani 1 1 d . . .
S9 S 0.20788(7) 0.13771(13) 0.20445(6) 0.0294(4) Uani 1 1 d . . .
S10 S 0.16329(7) 0.41095(13) 0.16073(6) 0.0303(4) Uani 1 1 d . . .
S11 S 0.44883(10) 0.5014(2) 0.40520(10) 0.0627(7) Uani 1 1 d . . .
S12 S 0.39140(7) 0.43377(13) 0.27674(6) 0.0282(4) Uani 1 1 d . . .
S13 S 0.27772(7) 0.60099(13) 0.21348(6) 0.0282(4) Uani 1 1 d . . .
S14 S 0.30275(7) 0.33541(13) 0.16070(6) 0.0279(4) Uani 1 1 d . . .
S15 S 0.25111(7) 0.36336(12) 0.26851(6) 0.0243(3) Uani 1 1 d . . .
N1 N 0.1427(3) 0.6584(5) 0.1502(2) 0.0347(14) Uani 1 1 d . . .
N2 N 0.3266(3) 0.0839(5) 0.1446(2) 0.0329(14) Uani 1 1 d . . .
C1 C 0.1154(4) 0.1898(8) 0.4434(3) 0.078(3) Uiso 1 1 d G . .
C2 C 0.0944(4) 0.2787(8) 0.4573(4) 0.113(5) Uiso 1 1 d G . .
H2 H 0.0722 0.3165 0.4359 0.136 Uiso 1 1 calc R . .
C3 C 0.1066(5) 0.3111(7) 0.5033(4) 0.123(6) Uiso 1 1 d G . .
H3 H 0.0925 0.3706 0.5127 0.148 Uiso 1 1 calc R . .
C4 C 0.1398(5) 0.2545(10) 0.5353(3) 0.134(7) Uiso 1 1 d G . .
H4 H 0.1479 0.2762 0.5661 0.161 Uiso 1 1 calc R . .
C5 C 0.1608(4) 0.1656(9) 0.5214(3) 0.119(6) Uiso 1 1 d G . .
H5 H 0.1830 0.1278 0.5428 0.143 Uiso 1 1 calc R . .
C6 C 0.1486(4) 0.1332(7) 0.4754(4) 0.110(5) Uiso 1 1 d G . .
H6 H 0.1627 0.0737 0.4660 0.132 Uiso 1 1 calc R . .
C7 C 0.1485(3) 0.4663(6) 0.3996(3) 0.0314(16) Uiso 1 1 d . . .
C8 C 0.1612(3) 0.5274(6) 0.4383(3) 0.0411(19) Uiso 1 1 d . . .
H8 H 0.1953 0.5287 0.4537 0.049 Uiso 1 1 calc R . .
C9 C 0.1239(4) 0.5863(8) 0.4546(4) 0.053(2) Uiso 1 1 d . . .
H9 H 0.1329 0.6278 0.4803 0.063 Uiso 1 1 calc R . .
C10 C 0.0728(4) 0.5831(8) 0.4321(3) 0.053(2) Uiso 1 1 d . . .
H10 H 0.0473 0.6214 0.4432 0.064 Uiso 1 1 calc R . .
C11 C 0.0599(4) 0.5234(7) 0.3936(3) 0.050(2) Uiso 1 1 d . . .
H11 H 0.0257 0.5217 0.3785 0.060 Uiso 1 1 calc R . .
C12 C 0.0975(3) 0.4656(7) 0.3771(3) 0.0410(19) Uiso 1 1 d . . .
H12 H 0.0885 0.4260 0.3507 0.049 Uiso 1 1 calc R . .
C13 C 0.2557(3) 0.0852(6) 0.3902(3) 0.0302(15) Uiso 1 1 d . . .
C14 C 0.2516(3) 0.1339(7) 0.4318(3) 0.043(2) Uiso 1 1 d . . .
H14 H 0.2343 0.1951 0.4314 0.052 Uiso 1 1 calc R . .
C15 C 0.2730(4) 0.0921(7) 0.4736(3) 0.048(2) Uiso 1 1 d . . .
H15 H 0.2699 0.1254 0.5013 0.058 Uiso 1 1 calc R . .
C16 C 0.2991(4) 0.0010(7) 0.4754(3) 0.046(2) Uiso 1 1 d . . .
H16 H 0.3136 -0.0268 0.5038 0.056 Uiso 1 1 calc R . .
C17 C 0.3030(3) -0.0470(7) 0.4338(3) 0.043(2) Uiso 1 1 d . . .
H17 H 0.3205 -0.1081 0.4342 0.052 Uiso 1 1 calc R . .
C18 C 0.2812(3) -0.0054(6) 0.3911(3) 0.0373(18) Uiso 1 1 d . . .
H18 H 0.2840 -0.0387 0.3633 0.045 Uiso 1 1 calc R . .
C19 C 0.0744(3) 0.1834(6) 0.2528(3) 0.0328(16) Uiso 1 1 d . . .
C20 C 0.0926(3) 0.0857(6) 0.2600(3) 0.0368(18) Uiso 1 1 d . . .
H20 H 0.1268 0.0742 0.2736 0.044 Uiso 1 1 calc R . .
C21 C 0.0598(4) 0.0060(7) 0.2471(3) 0.047(2) Uiso 1 1 d . . .
H21 H 0.0724 -0.0593 0.2509 0.056 Uiso 1 1 calc R . .
C22 C 0.0082(4) 0.0228(8) 0.2286(3) 0.054(2) Uiso 1 1 d . . .
H22 H -0.0141 -0.0313 0.2213 0.065 Uiso 1 1 calc R . .
C23 C -0.0100(4) 0.1189(8) 0.2210(4) 0.062(3) Uiso 1 1 d . . .
H23 H -0.0445 0.1297 0.2081 0.074 Uiso 1 1 calc R . .
C24 C 0.0229(4) 0.1998(7) 0.2326(3) 0.048(2) Uiso 1 1 d . . .
H24 H 0.0107 0.2648 0.2269 0.058 Uiso 1 1 calc R . .
C25 C 0.1592(3) 0.6941(5) 0.2938(2) 0.0285(15) Uiso 1 1 d . . .
C26 C 0.1810(3) 0.7754(6) 0.2736(3) 0.0339(17) Uiso 1 1 d . . .
H26 H 0.1964 0.7655 0.2470 0.041 Uiso 1 1 calc R . .
C27 C 0.1801(3) 0.8698(6) 0.2923(3) 0.0394(18) Uiso 1 1 d . . .
H27 H 0.1957 0.9228 0.2786 0.047 Uiso 1 1 calc R . .
C28 C 0.1559(3) 0.8870(6) 0.3317(3) 0.0380(18) Uiso 1 1 d . . .
H28 H 0.1551 0.9510 0.3444 0.046 Uiso 1 1 calc R . .
C29 C 0.1330(3) 0.8069(6) 0.3514(3) 0.0380(18) Uiso 1 1 d . . .
H29 H 0.1162 0.8175 0.3772 0.046 Uiso 1 1 calc R . .
C30 C 0.1349(3) 0.7101(6) 0.3330(3) 0.0339(17) Uiso 1 1 d . . .
H30 H 0.1200 0.6567 0.3468 0.041 Uiso 1 1 calc R . .
C31 C 0.2867(3) 0.6248(6) 0.3997(3) 0.0303(16) Uiso 1 1 d . . .
C32 C 0.2550(3) 0.7084(6) 0.3993(3) 0.0345(17) Uiso 1 1 d . . .
H32 H 0.2425 0.7399 0.3712 0.041 Uiso 1 1 calc R . .
C33 C 0.2421(3) 0.7449(7) 0.4410(3) 0.0400(19) Uiso 1 1 d . . .
H33 H 0.2203 0.8002 0.4408 0.048 Uiso 1 1 calc R . .
C34 C 0.2615(3) 0.6995(6) 0.4830(3) 0.0416(19) Uiso 1 1 d . . .
H34 H 0.2532 0.7245 0.5109 0.050 Uiso 1 1 calc R . .
C35 C 0.2937(3) 0.6158(7) 0.4830(3) 0.044(2) Uiso 1 1 d . . .
H35 H 0.3070 0.5851 0.5111 0.053 Uiso 1 1 calc R . .
C36 C 0.3062(3) 0.5781(6) 0.4417(3) 0.0363(17) Uiso 1 1 d . . .
H36 H 0.3274 0.5219 0.4418 0.044 Uiso 1 1 calc R . .
C37 C 0.3987(3) 0.2315(6) 0.3934(3) 0.0313(16) Uiso 1 1 d . . .
C38 C 0.4434(3) 0.2406(6) 0.3719(3) 0.0342(17) Uiso 1 1 d . . .
H38 H 0.4455 0.2913 0.3502 0.041 Uiso 1 1 calc R . .
C39 C 0.4845(3) 0.1744(6) 0.3829(3) 0.0394(18) Uiso 1 1 d . . .
H39 H 0.5142 0.1809 0.3687 0.047 Uiso 1 1 calc R . .
C40 C 0.4813(4) 0.0984(7) 0.4150(3) 0.045(2) Uiso 1 1 d . . .
H40 H 0.5089 0.0539 0.4224 0.054 Uiso 1 1 calc R . .
C41 C 0.4370(3) 0.0885(7) 0.4363(3) 0.045(2) Uiso 1 1 d . . .
H41 H 0.4346 0.0368 0.4575 0.054 Uiso 1 1 calc R . .
C42 C 0.3962(3) 0.1563(6) 0.4257(3) 0.0384(18) Uiso 1 1 d . . .
H42 H 0.3670 0.1509 0.4407 0.046 Uiso 1 1 calc R . .
C43 C 0.3463(3) 0.0315(5) 0.2830(2) 0.0285(15) Uiso 1 1 d . . .
C44 C 0.3848(3) 0.0053(6) 0.3199(3) 0.0337(17) Uiso 1 1 d . . .
H44 H 0.4084 0.0531 0.3335 0.040 Uiso 1 1 calc R . .
C45 C 0.3875(3) -0.0924(6) 0.3361(3) 0.0394(18) Uiso 1 1 d . . .
H45 H 0.4131 -0.1105 0.3606 0.047 Uiso 1 1 calc R . .
C46 C 0.3523(3) -0.1636(7) 0.3158(3) 0.0414(19) Uiso 1 1 d . . .
H46 H 0.3540 -0.2290 0.3271 0.050 Uiso 1 1 calc R . .
C47 C 0.3148(3) -0.1375(7) 0.2790(3) 0.0401(19) Uiso 1 1 d . . .
H47 H 0.2917 -0.1858 0.2651 0.048 Uiso 1 1 calc R . .
C48 C 0.3114(3) -0.0403(6) 0.2625(3) 0.0348(17) Uiso 1 1 d . . .
H48 H 0.2859 -0.0229 0.2377 0.042 Uiso 1 1 calc R . .
C49 C 0.1695(3) 0.0823(6) 0.1554(3) 0.0355(17) Uiso 1 1 d . . .
C50 C 0.1859(4) -0.0045(8) 0.1360(3) 0.054(2) Uiso 1 1 d . . .
H50 H 0.2185 -0.0305 0.1478 0.065 Uiso 1 1 calc R . .
C51 C 0.1564(5) -0.0535(9) 0.1002(4) 0.069(3) Uiso 1 1 d . . .
H51 H 0.1695 -0.1098 0.0869 0.083 Uiso 1 1 calc R . .
C52 C 0.1085(6) -0.0201(11) 0.0842(5) 0.087(4) Uiso 1 1 d . . .
H52 H 0.0881 -0.0537 0.0599 0.104 Uiso 1 1 calc R . .
C53 C 0.0894(7) 0.0634(13) 0.1035(6) 0.109(5) Uiso 1 1 d . . .
H53 H 0.0559 0.0857 0.0924 0.130 Uiso 1 1 calc R . .
C54 C 0.1204(5) 0.1164(9) 0.1403(4) 0.068(3) Uiso 1 1 d . . .
H54 H 0.1075 0.1728 0.1536 0.081 Uiso 1 1 calc R . .
C55 C 0.0954(3) 0.4278(6) 0.1395(3) 0.0352(17) Uiso 1 1 d . . .
C56 C 0.0796(4) 0.4186(8) 0.0922(4) 0.062(3) Uiso 1 1 d . . .
H56 H 0.1035 0.4000 0.0728 0.075 Uiso 1 1 calc R . .
C57 C 0.0275(5) 0.4371(10) 0.0730(5) 0.076(3) Uiso 1 1 d . . .
H57 H 0.0173 0.4338 0.0409 0.091 Uiso 1 1 calc R . .
C58 C -0.0079(5) 0.4598(9) 0.1015(4) 0.069(3) Uiso 1 1 d . . .
H58 H -0.0427 0.4681 0.0888 0.082 Uiso 1 1 calc R . .
C59 C 0.0071(5) 0.4710(9) 0.1494(4) 0.064(3) Uiso 1 1 d . . .
H59 H -0.0172 0.4892 0.1685 0.077 Uiso 1 1 calc R . .
C60 C 0.0594(4) 0.4545(7) 0.1687(3) 0.049(2) Uiso 1 1 d . . .
H60 H 0.0700 0.4613 0.2007 0.059 Uiso 1 1 calc R . .
C61 C 0.4421(3) 0.6111(6) 0.4371(3) 0.0388(18) Uiso 1 1 d . . .
C62 C 0.4186(4) 0.6975(7) 0.4207(3) 0.049(2) Uiso 1 1 d . . .
H62 H 0.4031 0.6993 0.3896 0.058 Uiso 1 1 calc R . .
C63 C 0.4165(4) 0.7820(8) 0.4470(3) 0.053(2) Uiso 1 1 d . . .
H63 H 0.4026 0.8407 0.4329 0.063 Uiso 1 1 calc R . .
C64 C 0.4343(5) 0.7812(10) 0.4930(5) 0.077(3) Uiso 1 1 d . . .
H64 H 0.4336 0.8395 0.5106 0.092 Uiso 1 1 calc R . .
C65 C 0.4526(6) 0.6975(12) 0.5131(6) 0.101(5) Uiso 1 1 d . . .
H65 H 0.4623 0.6951 0.5454 0.121 Uiso 1 1 calc R . .
C66 C 0.4578(6) 0.6102(12) 0.4856(5) 0.093(4) Uiso 1 1 d . . .
H66 H 0.4717 0.5519 0.5000 0.112 Uiso 1 1 calc R . .
C67 C 0.4270(3) 0.5382(6) 0.2598(3) 0.0319(16) Uiso 1 1 d . . .
C68 C 0.4132(3) 0.6365(7) 0.2672(3) 0.0416(19) Uiso 1 1 d . . .
H68 H 0.3831 0.6494 0.2801 0.050 Uiso 1 1 calc R . .
C69 C 0.4429(3) 0.7149(7) 0.2562(3) 0.044(2) Uiso 1 1 d . . .
H69 H 0.4324 0.7803 0.2608 0.053 Uiso 1 1 calc R . .
C70 C 0.4882(4) 0.6978(7) 0.2384(3) 0.050(2) Uiso 1 1 d . . .
H70 H 0.5088 0.7515 0.2317 0.060 Uiso 1 1 calc R . .
C71 C 0.5030(4) 0.6020(8) 0.2305(4) 0.057(2) Uiso 1 1 d . . .
H71 H 0.5340 0.5905 0.2188 0.068 Uiso 1 1 calc R . .
C72 C 0.4721(4) 0.5208(7) 0.2399(3) 0.047(2) Uiso 1 1 d . . .
H72 H 0.4814 0.4558 0.2330 0.056 Uiso 1 1 calc R . .
C73 C 0.3026(3) 0.6558(5) 0.1650(2) 0.0286(15) Uiso 1 1 d . . .
C74 C 0.2851(3) 0.7500(6) 0.1497(3) 0.0375(18) Uiso 1 1 d . . .
H74 H 0.2595 0.7820 0.1637 0.045 Uiso 1 1 calc R . .
C75 C 0.3058(3) 0.7971(7) 0.1131(3) 0.044(2) Uiso 1 1 d . . .
H75 H 0.2942 0.8605 0.1028 0.053 Uiso 1 1 calc R . .
C76 C 0.3435(3) 0.7484(7) 0.0926(3) 0.044(2) Uiso 1 1 d . . .
H76 H 0.3571 0.7789 0.0681 0.053 Uiso 1 1 calc R . .
C77 C 0.3610(3) 0.6555(7) 0.1079(3) 0.044(2) Uiso 1 1 d . . .
H77 H 0.3867 0.6236 0.0940 0.053 Uiso 1 1 calc R . .
C78 C 0.3407(3) 0.6088(6) 0.1442(3) 0.0375(18) Uiso 1 1 d . . .
H78 H 0.3528 0.5458 0.1545 0.045 Uiso 1 1 calc R . .
C79 C 0.3623(3) 0.3284(6) 0.1368(3) 0.0301(16) Uiso 1 1 d . . .
C80 C 0.3621(3) 0.3623(7) 0.0915(3) 0.0413(19) Uiso 1 1 d . . .
H80 H 0.3320 0.3913 0.0756 0.050 Uiso 1 1 calc R . .
C81 C 0.4059(4) 0.3539(7) 0.0696(3) 0.049(2) Uiso 1 1 d . . .
H81 H 0.4052 0.3773 0.0393 0.059 Uiso 1 1 calc R . .
C82 C 0.4498(4) 0.3112(8) 0.0927(3) 0.053(2) Uiso 1 1 d . . .
H82 H 0.4790 0.3048 0.0778 0.064 Uiso 1 1 calc R . .
C83 C 0.4515(4) 0.2766(7) 0.1385(3) 0.047(2) Uiso 1 1 d . . .
H83 H 0.4819 0.2485 0.1544 0.057 Uiso 1 1 calc R . .
C84 C 0.4069(3) 0.2849(6) 0.1604(3) 0.0382(18) Uiso 1 1 d . . .
H84 H 0.4074 0.2611 0.1907 0.046 Uiso 1 1 calc R . .
C85 C 0.1418(3) 0.6499(6) 0.1024(3) 0.0351(17) Uiso 1 1 d . . .
C86 C 0.1847(3) 0.6068(7) 0.0848(3) 0.043(2) Uiso 1 1 d . . .
H86 H 0.2139 0.5863 0.1052 0.052 Uiso 1 1 calc R . .
C87 C 0.1834(4) 0.5953(8) 0.0381(4) 0.055(2) Uiso 1 1 d . . .
H87 H 0.2115 0.5659 0.0268 0.067 Uiso 1 1 calc R . .
C88 C 0.1403(4) 0.6271(8) 0.0069(4) 0.062(3) Uiso 1 1 d . . .
H88 H 0.1402 0.6193 -0.0251 0.074 Uiso 1 1 calc R . .
C89 C 0.0985(4) 0.6693(8) 0.0228(4) 0.053(2) Uiso 1 1 d . . .
H89 H 0.0698 0.6892 0.0016 0.064 Uiso 1 1 calc R . .
C90 C 0.0983(3) 0.6833(6) 0.0713(3) 0.0400(19) Uiso 1 1 d . . .
C91 C 0.0565(4) 0.7269(7) 0.0895(3) 0.044(2) Uiso 1 1 d . . .
H91 H 0.0270 0.7474 0.0695 0.052 Uiso 1 1 calc R . .
C92 C 0.0590(3) 0.7394(7) 0.1369(3) 0.043(2) Uiso 1 1 d . . .
C93 C 0.1027(3) 0.7020(6) 0.1649(3) 0.0368(18) Uiso 1 1 d . . .
H93 H 0.1039 0.7084 0.1970 0.044 Uiso 1 1 calc R . .
C94 C 0.0166(5) 0.7895(9) 0.1590(4) 0.069(3) Uiso 1 1 d . . .
H94A H 0.0003 0.8406 0.1385 0.104 Uiso 1 1 calc R . .
H94B H 0.0314 0.8194 0.1882 0.104 Uiso 1 1 calc R . .
H94C H -0.0090 0.7405 0.1645 0.104 Uiso 1 1 calc R . .
C95 C 0.3200(3) 0.1041(6) 0.0976(3) 0.0316(16) Uiso 1 1 d . . .
C96 C 0.2739(3) 0.1498(6) 0.0755(3) 0.0397(18) Uiso 1 1 d . . .
H96 H 0.2478 0.1660 0.0930 0.048 Uiso 1 1 calc R . .
C97 C 0.2670(4) 0.1704(7) 0.0292(3) 0.049(2) Uiso 1 1 d . . .
H97 H 0.2356 0.1967 0.0147 0.059 Uiso 1 1 calc R . .
C98 C 0.3080(4) 0.1516(8) 0.0027(4) 0.053(2) Uiso 1 1 d . . .
H98 H 0.3038 0.1696 -0.0287 0.064 Uiso 1 1 calc R . .
C99 C 0.3533(4) 0.1073(7) 0.0228(3) 0.050(2) Uiso 1 1 d . . .
H99 H 0.3800 0.0959 0.0052 0.060 Uiso 1 1 calc R . .
C100 C 0.3596(3) 0.0788(6) 0.0705(3) 0.0393(18) Uiso 1 1 d . . .
C101 C 0.4016(4) 0.0210(7) 0.0913(3) 0.045(2) Uiso 1 1 d . . .
H101 H 0.4275 0.0029 0.0739 0.054 Uiso 1 1 calc R . .
C102 C 0.4052(3) -0.0095(6) 0.1368(3) 0.0385(18) Uiso 1 1 d . . .
C103 C 0.3675(3) 0.0286(6) 0.1623(3) 0.0357(17) Uiso 1 1 d . . .
H103 H 0.3714 0.0141 0.1941 0.043 Uiso 1 1 calc R . .
C104 C 0.4466(4) -0.0790(8) 0.1605(4) 0.056(2) Uiso 1 1 d . . .
H10A H 0.4414 -0.1449 0.1473 0.085 Uiso 1 1 calc R . .
H10B H 0.4444 -0.0819 0.1933 0.085 Uiso 1 1 calc R . .
H10C H 0.4803 -0.0546 0.1561 0.085 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 S1 2.285(4) . ?
Zn1 S2 2.3705(19) . ?
Zn1 S3 2.374(2) . ?
Zn1 S4 2.388(2) . ?
Zn2 S15 2.3352(19) . ?
Zn2 S2 2.345(2) . ?
Zn2 S6 2.3451(19) . ?
Zn2 S5 2.374(2) . ?
Zn3 S7 2.3254(19) . ?
Zn3 S3 2.334(2) . ?
Zn3 S15 2.3398(18) . ?
Zn3 S8 2.362(2) . ?
Zn4 S4 2.327(2) . ?
Zn4 S10 2.334(2) . ?
Zn4 S15 2.3519(18) . ?
Zn4 S9 2.358(2) . ?
Zn5 S11 2.286(2) . ?
Zn5 S6 2.375(2) . ?
Zn5 S7 2.392(2) . ?
Zn5 S12 2.430(2) . ?
Zn6 S12 2.322(2) . ?
Zn6 S15 2.3426(19) . ?
Zn6 S14 2.3453(19) . ?
Zn6 S13 2.3639(19) . ?
Zn7 N1 2.062(6) . ?
Zn7 S13 2.349(2) . ?
Zn7 S10 2.362(2) . ?
Zn7 S5 2.383(2) . ?
Zn8 N2 2.058(6) . ?
Zn8 S9 2.348(2) . ?
Zn8 S14 2.359(2) . ?
Zn8 S8 2.3673(19) . ?
S1 C1 1.734(8) . ?
S2 C7 1.778(8) . ?
S3 C13 1.792(7) . ?
S4 C19 1.788(8) . ?
S5 C25 1.782(7) . ?
S6 C31 1.803(8) . ?
S7 C37 1.786(8) . ?
S8 C43 1.791(7) . ?
S9 C49 1.770(8) . ?
S10 C55 1.791(8) . ?
S11 C61 1.753(9) . ?
S12 C67 1.779(8) . ?
S13 C73 1.785(7) . ?
S14 C79 1.786(8) . ?
N1 C93 1.314(10) . ?
N1 C85 1.385(10) . ?
N2 C103 1.330(10) . ?
N2 C95 1.373(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C12 1.385(11) . ?
C7 C8 1.385(11) . ?
C8 C9 1.382(13) . ?
C9 C10 1.388(14) . ?
C10 C11 1.370(14) . ?
C11 C12 1.382(13) . ?
C13 C18 1.376(11) . ?
C13 C14 1.385(11) . ?
C14 C15 1.371(13) . ?
C15 C16 1.388(13) . ?
C16 C17 1.380(13) . ?
C17 C18 1.397(12) . ?
C19 C20 1.392(11) . ?
C19 C24 1.393(12) . ?
C20 C21 1.377(12) . ?
C21 C22 1.384(13) . ?
C22 C23 1.372(15) . ?
C23 C24 1.386(14) . ?
C25 C26 1.391(11) . ?
C25 C30 1.391(11) . ?
C26 C27 1.372(12) . ?
C27 C28 1.401(12) . ?
C28 C29 1.385(12) . ?
C29 C30 1.400(11) . ?
C31 C32 1.384(11) . ?
C31 C36 1.391(11) . ?
C32 C33 1.389(11) . ?
C33 C34 1.383(12) . ?
C34 C35 1.394(12) . ?
C35 C36 1.377(12) . ?
C37 C42 1.378(11) . ?
C37 C38 1.400(11) . ?
C38 C39 1.385(11) . ?
C39 C40 1.387(12) . ?
C40 C41 1.387(13) . ?
C41 C42 1.391(12) . ?
C43 C48 1.390(11) . ?
C43 C44 1.394(10) . ?
C44 C45 1.383(12) . ?
C45 C46 1.386(12) . ?
C46 C47 1.376(12) . ?
C47 C48 1.380(12) . ?
C49 C54 1.363(14) . ?
C49 C50 1.382(13) . ?
C50 C51 1.361(15) . ?
C51 C52 1.335(18) . ?
C52 C53 1.37(2) . ?
C53 C54 1.42(2) . ?
C55 C56 1.375(13) . ?
C55 C60 1.394(12) . ?
C56 C57 1.405(16) . ?
C57 C58 1.354(17) . ?
C58 C59 1.392(16) . ?
C59 C60 1.406(14) . ?
C61 C62 1.356(13) . ?
C61 C66 1.401(17) . ?
C62 C63 1.365(14) . ?
C63 C64 1.345(16) . ?
C64 C65 1.32(2) . ?
C65 C66 1.43(2) . ?
C67 C68 1.385(12) . ?
C67 C72 1.396(12) . ?
C68 C69 1.364(12) . ?
C69 C70 1.370(13) . ?
C70 C71 1.362(14) . ?
C71 C72 1.397(14) . ?
C73 C78 1.383(11) . ?
C73 C74 1.385(11) . ?
C74 C75 1.405(12) . ?
C75 C76 1.379(13) . ?
C76 C77 1.371(13) . ?
C77 C78 1.389(12) . ?
C79 C84 1.383(11) . ?
C79 C80 1.384(11) . ?
C80 C81 1.386(13) . ?
C81 C82 1.357(14) . ?
C82 C83 1.400(13) . ?
C83 C84 1.403(12) . ?
C85 C90 1.408(11) . ?
C85 C86 1.413(12) . ?
C86 C87 1.354(13) . ?
C87 C88 1.395(15) . ?
C88 C89 1.361(15) . ?
C89 C90 1.417(13) . ?
C90 C91 1.400(12) . ?
C91 C92 1.373(12) . ?
C92 C93 1.386(12) . ?
C92 C94 1.508(14) . ?
C95 C96 1.408(11) . ?
C95 C100 1.421(11) . ?
C96 C97 1.355(12) . ?
C97 C98 1.420(14) . ?
C98 C99 1.369(14) . ?
C99 C100 1.417(13) . ?
C100 C101 1.396(12) . ?
C101 C102 1.369(12) . ?
C102 C103 1.406(12) . ?
C102 C104 1.504(13) . ?

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
S1 Zn1 S2 119.13(11) . . ?
S1 Zn1 S3 106.60(12) . . ?
S2 Zn1 S3 107.40(7) . . ?
S1 Zn1 S4 107.91(11) . . ?
S2 Zn1 S4 106.99(7) . . ?
S3 Zn1 S4 108.45(7) . . ?
S15 Zn2 S2 105.52(7) . . ?
S15 Zn2 S6 105.69(7) . . ?
S2 Zn2 S6 112.29(7) . . ?
S15 Zn2 S5 102.11(7) . . ?
S2 Zn2 S5 114.93(7) . . ?
S6 Zn2 S5 114.80(7) . . ?
S7 Zn3 S3 112.88(7) . . ?
S7 Zn3 S15 108.34(7) . . ?
S3 Zn3 S15 104.20(7) . . ?
S7 Zn3 S8 114.35(7) . . ?
S3 Zn3 S8 112.79(7) . . ?
S15 Zn3 S8 103.16(7) . . ?
S4 Zn4 S10 117.18(8) . . ?
S4 Zn4 S15 105.15(7) . . ?
S10 Zn4 S15 101.75(7) . . ?
S4 Zn4 S9 113.45(7) . . ?
S10 Zn4 S9 115.68(7) . . ?
S15 Zn4 S9 100.61(7) . . ?
S11 Zn5 S6 124.22(8) . . ?
S11 Zn5 S7 104.90(10) . . ?
S6 Zn5 S7 106.86(7) . . ?
S11 Zn5 S12 111.53(10) . . ?
S6 Zn5 S12 104.72(7) . . ?
S7 Zn5 S12 102.53(7) . . ?
S12 Zn6 S15 106.28(7) . . ?
S12 Zn6 S14 117.95(7) . . ?
S15 Zn6 S14 100.01(7) . . ?
S12 Zn6 S13 113.87(7) . . ?
S15 Zn6 S13 101.98(7) . . ?
S14 Zn6 S13 113.92(7) . . ?
N1 Zn7 S13 117.9(2) . . ?
N1 Zn7 S10 98.17(18) . . ?
S13 Zn7 S10 117.50(7) . . ?
N1 Zn7 S5 110.20(19) . . ?
S13 Zn7 S5 104.56(7) . . ?
S10 Zn7 S5 108.24(7) . . ?
N2 Zn8 S9 120.02(19) . . ?
N2 Zn8 S14 102.70(18) . . ?
S9 Zn8 S14 113.69(7) . . ?
N2 Zn8 S8 106.58(19) . . ?
S9 Zn8 S8 105.04(7) . . ?
S14 Zn8 S8 108.26(7) . . ?
C1 S1 Zn1 108.4(4) . . ?
C7 S2 Zn2 105.2(3) . . ?
C7 S2 Zn1 107.9(3) . . ?
Zn2 S2 Zn1 105.49(7) . . ?
C13 S3 Zn3 103.3(2) . . ?
C13 S3 Zn1 107.0(2) . . ?
Zn3 S3 Zn1 105.53(7) . . ?
C19 S4 Zn4 105.1(3) . . ?
C19 S4 Zn1 105.3(3) . . ?
Zn4 S4 Zn1 104.74(8) . . ?
C25 S5 Zn2 105.3(2) . . ?
C25 S5 Zn7 111.7(2) . . ?
Zn2 S5 Zn7 102.39(7) . . ?
C31 S6 Zn2 100.9(2) . . ?
C31 S6 Zn5 110.3(2) . . ?
Zn2 S6 Zn5 108.34(7) . . ?
C37 S7 Zn3 103.8(3) . . ?
C37 S7 Zn5 108.1(3) . . ?
Zn3 S7 Zn5 107.41(7) . . ?
C43 S8 Zn3 101.7(2) . . ?
C43 S8 Zn8 109.3(2) . . ?
Zn3 S8 Zn8 103.22(7) . . ?
C49 S9 Zn8 111.8(3) . . ?
C49 S9 Zn4 112.5(3) . . ?
Zn8 S9 Zn4 102.95(7) . . ?
C55 S10 Zn4 111.8(3) . . ?
C55 S10 Zn7 103.4(3) . . ?
Zn4 S10 Zn7 103.45(7) . . ?
C61 S11 Zn5 110.1(3) . . ?
C67 S12 Zn6 105.0(3) . . ?
C67 S12 Zn5 106.2(3) . . ?
Zn6 S12 Zn5 107.41(8) . . ?
C73 S13 Zn7 112.4(2) . . ?
C73 S13 Zn6 109.7(2) . . ?
Zn7 S13 Zn6 101.04(7) . . ?
C79 S14 Zn6 110.9(2) . . ?
C79 S14 Zn8 103.8(3) . . ?
Zn6 S14 Zn8 104.19(7) . . ?
Zn2 S15 Zn3 106.83(7) . . ?
Zn2 S15 Zn6 107.71(7) . . ?
Zn3 S15 Zn6 106.61(7) . . ?
Zn2 S15 Zn4 109.42(8) . . ?
Zn3 S15 Zn4 110.15(7) . . ?
Zn6 S15 Zn4 115.74(7) . . ?
C93 N1 C85 117.5(7) . . ?
C93 N1 Zn7 117.1(5) . . ?
C85 N1 Zn7 121.8(5) . . ?
C103 N2 C95 117.8(7) . . ?
C103 N2 Zn8 117.6(5) . . ?
C95 N2 Zn8 121.1(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 120.4(7) . . ?
C6 C1 S1 119.4(7) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C12 C7 C8 118.8(7) . . ?
C12 C7 S2 123.0(6) . . ?
C8 C7 S2 118.2(6) . . ?
C9 C8 C7 120.9(8) . . ?
C8 C9 C10 119.5(9) . . ?
C11 C10 C9 119.9(10) . . ?
C10 C11 C12 120.4(9) . . ?
C11 C12 C7 120.5(8) . . ?
C18 C13 C14 119.7(7) . . ?
C18 C13 S3 117.2(6) . . ?
C14 C13 S3 123.1(6) . . ?
C15 C14 C13 120.1(8) . . ?
C14 C15 C16 121.4(9) . . ?
C17 C16 C15 118.1(9) . . ?
C16 C17 C18 121.0(9) . . ?
C13 C18 C17 119.7(8) . . ?
C20 C19 C24 119.5(8) . . ?
C20 C19 S4 122.2(6) . . ?
C24 C19 S4 118.1(6) . . ?
C21 C20 C19 119.9(8) . . ?
C20 C21 C22 120.2(9) . . ?
C23 C22 C21 120.3(10) . . ?
C22 C23 C24 120.1(10) . . ?
C23 C24 C19 119.9(9) . . ?
C26 C25 C30 118.9(7) . . ?
C26 C25 S5 123.3(6) . . ?
C30 C25 S5 117.8(6) . . ?
C27 C26 C25 121.3(7) . . ?
C26 C27 C28 120.4(8) . . ?
C29 C28 C27 118.7(8) . . ?
C28 C29 C30 120.9(8) . . ?
C25 C30 C29 119.8(7) . . ?
C32 C31 C36 120.4(7) . . ?
C32 C31 S6 117.3(6) . . ?
C36 C31 S6 122.2(6) . . ?
C31 C32 C33 119.6(7) . . ?
C34 C33 C32 120.4(8) . . ?
C33 C34 C35 119.4(8) . . ?
C36 C35 C34 120.6(8) . . ?
C35 C36 C31 119.5(8) . . ?
C42 C37 C38 119.2(7) . . ?
C42 C37 S7 118.2(6) . . ?
C38 C37 S7 122.6(6) . . ?
C39 C38 C37 120.3(8) . . ?
C38 C39 C40 119.9(8) . . ?
C41 C40 C39 120.2(9) . . ?
C40 C41 C42 119.5(9) . . ?
C37 C42 C41 120.8(8) . . ?
C48 C43 C44 120.3(7) . . ?
C48 C43 S8 123.1(6) . . ?
C44 C43 S8 116.6(6) . . ?
C45 C44 C43 119.3(7) . . ?
C44 C45 C46 120.3(8) . . ?
C47 C46 C45 120.1(8) . . ?
C46 C47 C48 120.5(8) . . ?
C47 C48 C43 119.6(7) . . ?
C54 C49 C50 118.6(9) . . ?
C54 C49 S9 120.5(7) . . ?
C50 C49 S9 120.4(7) . . ?
C51 C50 C49 122.7(10) . . ?
C52 C51 C50 119.6(13) . . ?
C51 C52 C53 120.3(15) . . ?
C52 C53 C54 120.6(16) . . ?
C49 C54 C53 118.2(12) . . ?
C56 C55 C60 119.7(9) . . ?
C56 C55 S10 117.7(7) . . ?
C60 C55 S10 122.5(7) . . ?
C55 C56 C57 120.4(11) . . ?
C58 C57 C56 119.9(12) . . ?
C57 C58 C59 121.0(12) . . ?
C58 C59 C60 119.3(11) . . ?
C55 C60 C59 119.6(9) . . ?
C62 C61 C66 114.0(10) . . ?
C62 C61 S11 126.8(7) . . ?
C66 C61 S11 118.9(9) . . ?
C61 C62 C63 124.0(9) . . ?
C64 C63 C62 120.6(11) . . ?
C65 C64 C63 119.6(14) . . ?
C64 C65 C66 120.1(16) . . ?
C61 C66 C65 121.0(14) . . ?
C68 C67 C72 118.2(8) . . ?
C68 C67 S12 122.8(6) . . ?
C72 C67 S12 119.0(6) . . ?
C69 C68 C67 121.4(8) . . ?
C68 C69 C70 120.5(9) . . ?
C71 C70 C69 119.7(10) . . ?
C70 C71 C72 120.7(10) . . ?
C67 C72 C71 119.4(9) . . ?
C78 C73 C74 119.6(7) . . ?
C78 C73 S13 121.4(6) . . ?
C74 C73 S13 118.8(6) . . ?
C73 C74 C75 120.1(8) . . ?
C76 C75 C74 119.2(8) . . ?
C77 C76 C75 120.6(9) . . ?
C76 C77 C78 120.4(9) . . ?
C73 C78 C77 120.1(8) . . ?
C84 C79 C80 119.4(7) . . ?
C84 C79 S14 122.7(6) . . ?
C80 C79 S14 117.8(6) . . ?
C79 C80 C81 121.1(8) . . ?
C82 C81 C80 119.7(9) . . ?
C81 C82 C83 120.7(10) . . ?
C82 C83 C84 119.3(9) . . ?
C79 C84 C83 119.8(8) . . ?
N1 C85 C90 120.3(7) . . ?
N1 C85 C86 119.7(7) . . ?
C90 C85 C86 120.0(8) . . ?
C87 C86 C85 120.0(9) . . ?
C86 C87 C88 120.7(10) . . ?
C89 C88 C87 120.6(10) . . ?
C88 C89 C90 120.7(10) . . ?
C91 C90 C85 119.0(8) . . ?
C91 C90 C89 123.0(8) . . ?
C85 C90 C89 118.0(8) . . ?
C92 C91 C90 120.1(8) . . ?
C91 C92 C93 116.9(8) . . ?
C91 C92 C94 123.2(9) . . ?
C93 C92 C94 119.8(8) . . ?
N1 C93 C92 126.0(8) . . ?
N2 C95 C96 120.5(7) . . ?
N2 C95 C100 120.3(7) . . ?
C96 C95 C100 119.2(7) . . ?
C97 C96 C95 121.0(8) . . ?
C96 C97 C98 119.9(9) . . ?
C99 C98 C97 120.8(10) . . ?
C98 C99 C100 119.8(9) . . ?
C101 C100 C99 122.5(8) . . ?
C101 C100 C95 118.4(8) . . ?
C99 C100 C95 119.0(8) . . ?
C102 C101 C100 121.2(8) . . ?
C101 C102 C103 116.3(8) . . ?
C101 C102 C104 124.4(8) . . ?
C103 C102 C104 119.3(8) . . ?
N2 C103 C102 125.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         4.738
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.146
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1012103'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H86 N4 S15 Zn8'
_chemical_formula_weight         2371.61

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   25.4629(19)
_cell_length_b                   13.3084(10)
_cell_length_c                   29.022(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.821(4)
_cell_angle_gamma                90.00
_cell_volume                     9718.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.73

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4824
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74178
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             19045
_reflns_number_gt                15554
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+376.4439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19045
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1046
_refine_ls_wR_factor_ref         0.3497
_refine_ls_wR_factor_gt          0.3357
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33978(6) 0.23545(11) 0.15206(5) 0.0188(3) Uani 1 1 d . . .
Zn2 Zn 0.27437(5) 0.48082(10) 0.17609(5) 0.0147(3) Uani 1 1 d . . .
Zn3 Zn 0.20591(5) 0.23544(10) 0.18527(5) 0.0148(3) Uani 1 1 d . . .
Zn4 Zn 0.32696(5) 0.29916(10) 0.27563(5) 0.0155(3) Uani 1 1 d . . .
Zn5 Zn 0.19233(5) 0.44459(10) 0.27178(5) 0.0153(3) Uani 1 1 d . . .
Zn6 Zn 0.12623(5) 0.46920(10) 0.14411(5) 0.0164(3) Uani 1 1 d . . .
Zn7 Zn 0.32282(6) 0.57246(10) 0.29712(5) 0.0181(3) Uani 1 1 d . . .
Zn8 Zn 0.20769(5) 0.17777(10) 0.31109(5) 0.0159(3) Uani 1 1 d . . .
S1 S 0.39605(19) 0.1535(4) 0.11270(17) 0.0502(11) Uani 1 1 d . . .
S2 S 0.30041(12) 0.3826(2) 0.11677(10) 0.0166(6) Uani 1 1 d . . .
S3 S 0.27021(11) 0.1270(2) 0.16553(10) 0.0161(6) Uani 1 1 d . . .
S4 S 0.39009(12) 0.2786(2) 0.22599(10) 0.0183(6) Uani 1 1 d . . .
S5 S 0.34608(11) 0.5648(2) 0.22098(10) 0.0160(6) Uani 1 1 d . . .
S6 S 0.19946(11) 0.5792(2) 0.15107(10) 0.0158(6) Uani 1 1 d . . .
S7 S 0.04932(13) 0.4991(2) 0.09518(12) 0.0243(7) Uani 1 1 d . . .
S8 S 0.15494(12) 0.3085(2) 0.12058(10) 0.0173(6) Uani 1 1 d . . .
S9 S 0.15440(11) 0.1637(2) 0.23688(10) 0.0152(6) Uani 1 1 d . . .
S10 S 0.29399(11) 0.1436(2) 0.29742(10) 0.0169(6) Uani 1 1 d . . .
S11 S 0.20159(11) 0.3433(2) 0.33883(10) 0.0166(6) Uani 1 1 d . . .
S12 S 0.34306(12) 0.4185(2) 0.33554(10) 0.0196(6) Uani 1 1 d . . .
S13 S 0.23106(12) 0.6058(2) 0.28410(10) 0.0183(6) Uani 1 1 d . . .
S14 S 0.11087(12) 0.4405(2) 0.22303(10) 0.0176(6) Uani 1 1 d . . .
S15 S 0.25106(11) 0.3642(2) 0.22937(10) 0.0136(5) Uani 1 1 d . . .
N1 N 0.3769(4) 0.6653(8) 0.3357(4) 0.022(2) Uiso 1 1 d . . .
N2 N 0.4763(7) 0.7393(12) 0.4894(6) 0.055(4) Uiso 1 1 d . . .
H2A H 0.4776 0.7408 0.5199 0.066 Uiso 1 1 calc R . .
H2B H 0.5042 0.7572 0.4769 0.066 Uiso 1 1 calc R . .
N3 N 0.1674(4) 0.0943(8) 0.3538(4) 0.021(2) Uiso 1 1 d . . .
N4 N 0.1000(6) 0.1319(10) 0.4999(5) 0.040(3) Uiso 1 1 d . . .
H4A H 0.1051 0.1466 0.5298 0.048 Uiso 1 1 calc R . .
H4B H 0.0682 0.1146 0.4859 0.048 Uiso 1 1 calc R . .
C1 C 0.3782(8) 0.1726(15) 0.0524(7) 0.053(5) Uiso 1 1 d . . .
C2 C 0.3500(10) 0.097(2) 0.0244(9) 0.074(6) Uiso 1 1 d . . .
H2 H 0.3421 0.0347 0.0378 0.089 Uiso 1 1 calc R . .
C3 C 0.3336(10) 0.115(2) -0.0240(9) 0.076(7) Uiso 1 1 d . . .
H3 H 0.3136 0.0654 -0.0426 0.091 Uiso 1 1 calc R . .
C4 C 0.3466(11) 0.206(2) -0.0447(10) 0.084(7) Uiso 1 1 d . . .
H4 H 0.3384 0.2152 -0.0774 0.101 Uiso 1 1 calc R . .
C5 C 0.3708(10) 0.278(2) -0.0173(9) 0.074(6) Uiso 1 1 d . . .
H5 H 0.3762 0.3429 -0.0299 0.089 Uiso 1 1 calc R . .
C6 C 0.3880(8) 0.2586(16) 0.0303(7) 0.058(5) Uiso 1 1 d . . .
H6 H 0.4080 0.3092 0.0482 0.070 Uiso 1 1 calc R . .
C7 C 0.3527(5) 0.4513(10) 0.0963(4) 0.021(3) Uiso 1 1 d . . .
C8 C 0.4058(5) 0.4443(10) 0.1178(5) 0.027(3) Uiso 1 1 d . . .
H8 H 0.4146 0.4042 0.1449 0.032 Uiso 1 1 calc R . .
C9 C 0.4444(7) 0.4939(12) 0.1003(6) 0.037(3) Uiso 1 1 d . . .
H9 H 0.4801 0.4913 0.1158 0.045 Uiso 1 1 calc R . .
C10 C 0.4314(6) 0.5498(12) 0.0588(5) 0.036(3) Uiso 1 1 d . . .
H10 H 0.4586 0.5821 0.0453 0.043 Uiso 1 1 calc R . .
C11 C 0.3800(7) 0.5573(14) 0.0382(6) 0.045(4) Uiso 1 1 d . . .
H11 H 0.3714 0.5971 0.0109 0.054 Uiso 1 1 calc R . .
C12 C 0.3395(5) 0.5076(10) 0.0564(5) 0.025(3) Uiso 1 1 d . . .
H12 H 0.3036 0.5125 0.0416 0.030 Uiso 1 1 calc R . .
C13 C 0.2426(5) 0.0795(9) 0.1098(4) 0.016(2) Uiso 1 1 d . . .
C14 C 0.2180(5) -0.0148(10) 0.1076(5) 0.027(3) Uiso 1 1 d . . .
H14 H 0.2156 -0.0504 0.1356 0.033 Uiso 1 1 calc R . .
C15 C 0.1969(6) -0.0569(12) 0.0647(5) 0.035(3) Uiso 1 1 d . . .
H15 H 0.1795 -0.1202 0.0635 0.042 Uiso 1 1 calc R . .
C16 C 0.2015(7) -0.0054(13) 0.0232(6) 0.040(4) Uiso 1 1 d . . .
H16 H 0.1887 -0.0342 -0.0063 0.047 Uiso 1 1 calc R . .
C17 C 0.2244(7) 0.0855(14) 0.0265(6) 0.046(4) Uiso 1 1 d . . .
H17 H 0.2260 0.1219 -0.0014 0.055 Uiso 1 1 calc R . .
C18 C 0.2457(7) 0.1285(13) 0.0681(6) 0.041(4) Uiso 1 1 d . . .
H18 H 0.2627 0.1921 0.0683 0.049 Uiso 1 1 calc R . .
C19 C 0.4249(5) 0.1680(10) 0.2465(4) 0.021(2) Uiso 1 1 d . . .
C20 C 0.4021(6) 0.0722(10) 0.2417(5) 0.026(3) Uiso 1 1 d . . .
H20 H 0.3663 0.0649 0.2270 0.031 Uiso 1 1 calc R . .
C21 C 0.4308(6) -0.0117(12) 0.2580(5) 0.037(3) Uiso 1 1 d . . .
H21 H 0.4146 -0.0761 0.2555 0.044 Uiso 1 1 calc R . .
C22 C 0.4831(7) -0.0015(13) 0.2781(6) 0.038(4) Uiso 1 1 d . . .
H22 H 0.5035 -0.0594 0.2882 0.046 Uiso 1 1 calc R . .
C23 C 0.5064(7) 0.0934(13) 0.2838(6) 0.041(4) Uiso 1 1 d . . .
H23 H 0.5421 0.0996 0.2988 0.049 Uiso 1 1 calc R . .
C24 C 0.4784(5) 0.1784(11) 0.2679(5) 0.027(3) Uiso 1 1 d . . .
H24 H 0.4948 0.2427 0.2713 0.032 Uiso 1 1 calc R . .
C25 C 0.3453(5) 0.6875(9) 0.1971(4) 0.018(2) Uiso 1 1 d . . .
C26 C 0.3693(5) 0.7034(9) 0.1582(4) 0.016(2) Uiso 1 1 d . . .
H26 H 0.3847 0.6478 0.1447 0.019 Uiso 1 1 calc R . .
C27 C 0.3717(5) 0.7977(10) 0.1379(5) 0.023(3) Uiso 1 1 d . . .
H27 H 0.3899 0.8073 0.1120 0.028 Uiso 1 1 calc R . .
C28 C 0.3462(5) 0.8790(11) 0.1570(5) 0.028(3) Uiso 1 1 d . . .
H28 H 0.3458 0.9439 0.1433 0.033 Uiso 1 1 calc R . .
C29 C 0.3227(5) 0.8630(10) 0.1948(5) 0.024(3) Uiso 1 1 d . . .
H29 H 0.3060 0.9183 0.2074 0.029 Uiso 1 1 calc R . .
C30 C 0.3214(5) 0.7704(10) 0.2164(4) 0.023(3) Uiso 1 1 d . . .
H30 H 0.3049 0.7628 0.2434 0.027 Uiso 1 1 calc R . .
C31 C 0.2122(5) 0.6162(9) 0.0938(4) 0.018(2) Uiso 1 1 d . . .
C32 C 0.2463(5) 0.6965(10) 0.0921(5) 0.025(3) Uiso 1 1 d . . .
H32 H 0.2613 0.7301 0.1199 0.029 Uiso 1 1 calc R . .
C33 C 0.2582(6) 0.7274(11) 0.0491(5) 0.028(3) Uiso 1 1 d . . .
H33 H 0.2821 0.7817 0.0477 0.033 Uiso 1 1 calc R . .
C34 C 0.2355(6) 0.6797(11) 0.0082(5) 0.030(3) Uiso 1 1 d . . .
H34 H 0.2442 0.7002 -0.0211 0.036 Uiso 1 1 calc R . .
C35 C 0.2007(6) 0.6030(11) 0.0110(5) 0.031(3) Uiso 1 1 d . . .
H35 H 0.1830 0.5727 -0.0168 0.037 Uiso 1 1 calc R . .
C36 C 0.1906(5) 0.5685(10) 0.0541(5) 0.026(3) Uiso 1 1 d . . .
H36 H 0.1686 0.5114 0.0556 0.031 Uiso 1 1 calc R . .
C37 C 0.0590(5) 0.6101(10) 0.0627(4) 0.021(2) Uiso 1 1 d . . .
C38 C 0.0761(6) 0.7000(11) 0.0843(5) 0.031(3) Uiso 1 1 d . . .
H38 H 0.0841 0.7028 0.1174 0.037 Uiso 1 1 calc R . .
C39 C 0.0817(6) 0.7854(12) 0.0582(5) 0.034(3) Uiso 1 1 d . . .
H39 H 0.0938 0.8465 0.0731 0.041 Uiso 1 1 calc R . .
C40 C 0.0691(7) 0.7802(13) 0.0098(6) 0.041(4) Uiso 1 1 d . . .
H40 H 0.0727 0.8384 -0.0085 0.049 Uiso 1 1 calc R . .
C41 C 0.0518(7) 0.6929(13) -0.0115(6) 0.040(4) Uiso 1 1 d . . .
H41 H 0.0434 0.6904 -0.0445 0.048 Uiso 1 1 calc R . .
C42 C 0.0465(6) 0.6072(11) 0.0147(5) 0.031(3) Uiso 1 1 d . . .
H42 H 0.0342 0.5464 -0.0004 0.037 Uiso 1 1 calc R . .
C43 C 0.0972(5) 0.2290(9) 0.1094(4) 0.020(2) Uiso 1 1 d . . .
C44 C 0.0535(5) 0.2427(10) 0.1315(5) 0.026(3) Uiso 1 1 d . . .
H44 H 0.0533 0.2950 0.1537 0.031 Uiso 1 1 calc R . .
C45 C 0.0105(6) 0.1805(11) 0.1212(5) 0.031(3) Uiso 1 1 d . . .
H45 H -0.0201 0.1906 0.1356 0.037 Uiso 1 1 calc R . .
C46 C 0.0116(6) 0.1013(12) 0.0890(5) 0.033(3) Uiso 1 1 d . . .
H46 H -0.0179 0.0571 0.0827 0.039 Uiso 1 1 calc R . .
C47 C 0.0541(6) 0.0877(12) 0.0671(5) 0.033(3) Uiso 1 1 d . . .
H47 H 0.0541 0.0349 0.0451 0.040 Uiso 1 1 calc R . .
C48 C 0.0985(6) 0.1515(10) 0.0770(5) 0.027(3) Uiso 1 1 d . . .
H48 H 0.1287 0.1422 0.0619 0.033 Uiso 1 1 calc R . .
C49 C 0.1526(5) 0.0344(9) 0.2188(4) 0.015(2) Uiso 1 1 d . . .
C50 C 0.1119(5) 0.0065(10) 0.1837(5) 0.026(3) Uiso 1 1 d . . .
H50 H 0.0863 0.0542 0.1703 0.031 Uiso 1 1 calc R . .
C51 C 0.1094(5) -0.0930(10) 0.1687(5) 0.025(3) Uiso 1 1 d . . .
H51 H 0.0805 -0.1143 0.1460 0.030 Uiso 1 1 calc R . .
C52 C 0.1480(5) -0.1607(10) 0.1861(5) 0.025(3) Uiso 1 1 d . . .
H52 H 0.1473 -0.2269 0.1738 0.030 Uiso 1 1 calc R . .
C53 C 0.1884(5) -0.1321(10) 0.2223(4) 0.023(3) Uiso 1 1 d . . .
H53 H 0.2137 -0.1803 0.2358 0.027 Uiso 1 1 calc R . .
C54 C 0.1915(5) -0.0348(10) 0.2382(5) 0.023(3) Uiso 1 1 d . . .
H54 H 0.2195 -0.0145 0.2619 0.028 Uiso 1 1 calc R . .
C55 C 0.3363(5) 0.0918(10) 0.3463(5) 0.023(3) Uiso 1 1 d . . .
C56 C 0.3229(7) -0.0010(13) 0.3634(6) 0.042(4) Uiso 1 1 d . . .
H56 H 0.2902 -0.0315 0.3506 0.050 Uiso 1 1 calc R . .
C57 C 0.3557(7) -0.0494(15) 0.3980(6) 0.048(4) Uiso 1 1 d . . .
H57 H 0.3452 -0.1108 0.4106 0.058 Uiso 1 1 calc R . .
C58 C 0.4034(8) -0.0077(15) 0.4138(7) 0.054(5) Uiso 1 1 d . . .
H58 H 0.4267 -0.0414 0.4376 0.065 Uiso 1 1 calc R . .
C59 C 0.4199(9) 0.0838(17) 0.3964(8) 0.060(5) Uiso 1 1 d . . .
H59 H 0.4536 0.1123 0.4075 0.072 Uiso 1 1 calc R . .
C60 C 0.3841(7) 0.1305(15) 0.3619(7) 0.050(4) Uiso 1 1 d . . .
H60 H 0.3940 0.1919 0.3490 0.060 Uiso 1 1 calc R . .
C61 C 0.1411(5) 0.3432(9) 0.3636(4) 0.019(2) Uiso 1 1 d . . .
C62 C 0.1447(6) 0.3758(11) 0.4090(5) 0.029(3) Uiso 1 1 d . . .
H62 H 0.1773 0.4018 0.4248 0.035 Uiso 1 1 calc R . .
C63 C 0.1000(6) 0.3705(11) 0.4318(5) 0.032(3) Uiso 1 1 d . . .
H63 H 0.1026 0.3899 0.4635 0.038 Uiso 1 1 calc R . .
C64 C 0.0521(7) 0.3365(12) 0.4075(6) 0.039(4) Uiso 1 1 d . . .
H64 H 0.0215 0.3334 0.4225 0.046 Uiso 1 1 calc R . .
C65 C 0.0487(6) 0.3068(12) 0.3605(5) 0.034(3) Uiso 1 1 d . . .
H65 H 0.0156 0.2847 0.3440 0.041 Uiso 1 1 calc R . .
C66 C 0.0926(6) 0.3092(11) 0.3380(5) 0.031(3) Uiso 1 1 d . . .
H66 H 0.0904 0.2887 0.3065 0.038 Uiso 1 1 calc R . .
C67 C 0.4132(5) 0.4297(10) 0.3584(5) 0.026(3) Uiso 1 1 d . . .
C68 C 0.4512(6) 0.4359(11) 0.3287(5) 0.033(3) Uiso 1 1 d . . .
H68 H 0.4415 0.4318 0.2958 0.039 Uiso 1 1 calc R . .
C69 C 0.5029(7) 0.4479(14) 0.3486(6) 0.046(4) Uiso 1 1 d . . .
H69 H 0.5291 0.4541 0.3287 0.055 Uiso 1 1 calc R . .
C70 C 0.5192(8) 0.4516(14) 0.3965(6) 0.047(4) Uiso 1 1 d . . .
H70 H 0.5559 0.4547 0.4091 0.057 Uiso 1 1 calc R . .
C71 C 0.4814(8) 0.4508(16) 0.4247(8) 0.058(5) Uiso 1 1 d . . .
H71 H 0.4912 0.4588 0.4575 0.069 Uiso 1 1 calc R . .
C72 C 0.4269(7) 0.4379(13) 0.4052(6) 0.042(4) Uiso 1 1 d . . .
H72 H 0.4004 0.4350 0.4249 0.050 Uiso 1 1 calc R . .
C73 C 0.2050(5) 0.6654(9) 0.3306(4) 0.017(2) Uiso 1 1 d . . .
C74 C 0.2190(6) 0.7645(11) 0.3428(5) 0.029(3) Uiso 1 1 d . . .
H74 H 0.2445 0.7979 0.3275 0.035 Uiso 1 1 calc R . .
C75 C 0.1967(6) 0.8148(12) 0.3765(5) 0.035(3) Uiso 1 1 d . . .
H75 H 0.2076 0.8816 0.3847 0.043 Uiso 1 1 calc R . .
C76 C 0.1574(6) 0.7669(12) 0.3990(6) 0.037(3) Uiso 1 1 d . . .
H76 H 0.1404 0.8022 0.4211 0.045 Uiso 1 1 calc R . .
C77 C 0.1447(6) 0.6686(12) 0.3881(6) 0.037(3) Uiso 1 1 d . . .
H77 H 0.1195 0.6348 0.4035 0.044 Uiso 1 1 calc R . .
C78 C 0.1685(5) 0.6178(11) 0.3547(5) 0.027(3) Uiso 1 1 d . . .
H78 H 0.1598 0.5493 0.3482 0.032 Uiso 1 1 calc R . .
C79 C 0.0734(5) 0.5460(9) 0.2374(4) 0.020(2) Uiso 1 1 d . . .
C80 C 0.0922(6) 0.6421(11) 0.2380(5) 0.028(3) Uiso 1 1 d . . .
H80 H 0.1266 0.6546 0.2304 0.034 Uiso 1 1 calc R . .
C81 C 0.0617(6) 0.7213(12) 0.2495(5) 0.037(3) Uiso 1 1 d . . .
H81 H 0.0759 0.7874 0.2505 0.044 Uiso 1 1 calc R . .
C82 C 0.0106(5) 0.7063(11) 0.2596(5) 0.027(3) Uiso 1 1 d . . .
H82 H -0.0107 0.7613 0.2665 0.032 Uiso 1 1 calc R . .
C83 C -0.0081(7) 0.6087(14) 0.2592(6) 0.046(4) Uiso 1 1 d . . .
H83 H -0.0427 0.5960 0.2663 0.056 Uiso 1 1 calc R . .
C84 C 0.0228(6) 0.5299(12) 0.2488(5) 0.034(3) Uiso 1 1 d . . .
H84 H 0.0095 0.4633 0.2493 0.040 Uiso 1 1 calc R . .
C85 C 0.4189(5) 0.6930(10) 0.3167(5) 0.024(3) Uiso 1 1 d . . .
H85 H 0.4166 0.6861 0.2838 0.028 Uiso 1 1 calc R . .
C86 C 0.4651(6) 0.7307(11) 0.3403(5) 0.033(3) Uiso 1 1 d . . .
H86 H 0.4931 0.7524 0.3245 0.040 Uiso 1 1 calc R . .
C87 C 0.4698(6) 0.7363(11) 0.3891(5) 0.030(3) Uiso 1 1 d . . .
H87 H 0.5019 0.7592 0.4071 0.036 Uiso 1 1 calc R . .
C88 C 0.4272(6) 0.7081(11) 0.4112(5) 0.028(3) Uiso 1 1 d . . .
C89 C 0.4305(6) 0.7092(11) 0.4613(5) 0.031(3) Uiso 1 1 d . . .
C90 C 0.3864(8) 0.6810(15) 0.4812(7) 0.052(5) Uiso 1 1 d . . .
H90 H 0.3878 0.6823 0.5141 0.063 Uiso 1 1 calc R . .
C91 C 0.3391(7) 0.6503(12) 0.4517(6) 0.039(4) Uiso 1 1 d . . .
H91 H 0.3088 0.6321 0.4653 0.047 Uiso 1 1 calc R . .
C92 C 0.3362(6) 0.6464(11) 0.4047(5) 0.031(3) Uiso 1 1 d . . .
H92 H 0.3041 0.6255 0.3861 0.038 Uiso 1 1 calc R . .
C93 C 0.3802(5) 0.6728(10) 0.3831(4) 0.021(3) Uiso 1 1 d . . .
C94 C 0.1229(5) 0.0520(10) 0.3350(5) 0.025(3) Uiso 1 1 d . . .
H94 H 0.1189 0.0353 0.3028 0.030 Uiso 1 1 calc R . .
C95 C 0.0810(6) 0.0297(11) 0.3591(5) 0.031(3) Uiso 1 1 d . . .
H95 H 0.0502 -0.0055 0.3449 0.037 Uiso 1 1 calc R . .
C96 C 0.0867(6) 0.0621(11) 0.4055(5) 0.029(3) Uiso 1 1 d . . .
H96 H 0.0579 0.0544 0.4224 0.035 Uiso 1 1 calc R . .
C97 C 0.1335(5) 0.1051(10) 0.4272(4) 0.021(3) Uiso 1 1 d . . .
C98 C 0.1759(5) 0.1153(9) 0.4008(4) 0.019(2) Uiso 1 1 d . . .
C99 C 0.2261(5) 0.1479(9) 0.4239(4) 0.021(3) Uiso 1 1 d . . .
H99 H 0.2551 0.1559 0.4073 0.026 Uiso 1 1 calc R . .
C100 C 0.2320(6) 0.1676(12) 0.4712(5) 0.035(3) Uiso 1 1 d . . .
H100 H 0.2663 0.1859 0.4867 0.042 Uiso 1 1 calc R . .
C101 C 0.1915(6) 0.1625(12) 0.4970(5) 0.034(3) Uiso 1 1 d . . .
H101 H 0.1980 0.1773 0.5294 0.041 Uiso 1 1 calc R . .
C102 C 0.1409(6) 0.1356(12) 0.4757(5) 0.033(3) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 S1 2.247(5) . ?
Zn1 S2 2.361(3) . ?
Zn1 S3 2.364(3) . ?
Zn1 S4 2.394(3) . ?
Zn2 S15 2.331(3) . ?
Zn2 S6 2.335(3) . ?
Zn2 S2 2.338(3) . ?
Zn2 S5 2.356(3) . ?
Zn3 S3 2.320(3) . ?
Zn3 S8 2.325(3) . ?
Zn3 S15 2.333(3) . ?
Zn3 S9 2.341(3) . ?
Zn4 S4 2.333(3) . ?
Zn4 S15 2.343(3) . ?
Zn4 S12 2.344(3) . ?
Zn4 S10 2.356(3) . ?
Zn5 S14 2.325(3) . ?
Zn5 S15 2.337(3) . ?
Zn5 S11 2.350(3) . ?
Zn5 S13 2.365(3) . ?
Zn6 S7 2.271(3) . ?
Zn6 S6 2.355(3) . ?
Zn6 S8 2.394(3) . ?
Zn6 S14 2.412(3) . ?
Zn7 N1 2.049(11) . ?
Zn7 S13 2.351(3) . ?
Zn7 S12 2.352(3) . ?
Zn7 S5 2.376(3) . ?
Zn8 N3 2.053(11) . ?
Zn8 S10 2.337(3) . ?
Zn8 S11 2.358(3) . ?
Zn8 S9 2.370(3) . ?
S1 C1 1.76(2) . ?
S2 C7 1.791(13) . ?
S3 C13 1.777(12) . ?
S4 C19 1.773(13) . ?
S5 C25 1.773(12) . ?
S6 C31 1.809(12) . ?
S7 C37 1.790(13) . ?
S8 C43 1.799(13) . ?
S9 C49 1.797(12) . ?
S10 C55 1.783(13) . ?
S11 C61 1.797(13) . ?
S12 C67 1.812(14) . ?
S13 C73 1.778(12) . ?
S14 C79 1.781(13) . ?
N1 C85 1.329(17) . ?
N1 C93 1.371(16) . ?
N2 C89 1.38(2) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 C94 1.307(17) . ?
N3 C98 1.377(16) . ?
N4 C102 1.34(2) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C1 C6 1.35(3) . ?
C1 C2 1.42(3) . ?
C2 C3 1.42(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.41(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.34(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.41(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.377(18) . ?
C7 C8 1.403(18) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.41(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.39(2) . ?
C13 C14 1.400(18) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.34(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.399(18) . ?
C19 C24 1.416(18) . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.38(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(17) . ?
C25 C30 1.418(17) . ?
C26 C27 1.391(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.418(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.345(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.382(18) . ?
C31 C36 1.358(18) . ?
C32 C33 1.390(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.380(19) . ?
C37 C38 1.390(19) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.40(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.39(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.379(18) . ?
C43 C48 1.399(18) . ?
C44 C45 1.37(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.41(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.35(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.41(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.387(17) . ?
C49 C54 1.406(17) . ?
C50 C51 1.393(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.372(19) . ?
C51 H51 0.9500 . ?
C52 C53 1.406(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(18) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.33(2) . ?
C55 C56 1.39(2) . ?
C56 C57 1.36(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.35(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.41(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.39(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.378(19) . ?
C61 C66 1.412(19) . ?
C62 C63 1.40(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.39(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.41(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.38(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.35(2) . ?
C67 C68 1.39(2) . ?
C68 C69 1.36(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.39(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.36(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.43(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.398(18) . ?
C73 C74 1.398(19) . ?
C74 C75 1.38(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.43(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.37(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.39(2) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.365(19) . ?
C79 C84 1.40(2) . ?
C80 C81 1.38(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.39(2) . ?
C81 H81 0.9500 . ?
C82 C83 1.38(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.37(2) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.36(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.40(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.39(2) . ?
C87 H87 0.9500 . ?
C88 C93 1.420(18) . ?
C88 C89 1.44(2) . ?
C89 C90 1.39(2) . ?
C90 C91 1.43(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.35(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.409(19) . ?
C92 H92 0.9500 . ?
C94 C95 1.40(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.40(2) . ?
C95 H95 0.9500 . ?
C96 C97 1.384(19) . ?
C96 H96 0.9500 . ?
C97 C98 1.424(17) . ?
C97 C102 1.448(19) . ?
C98 C99 1.417(17) . ?
C99 C100 1.38(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.36(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.39(2) . ?
C101 H101 0.9500 . ?

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
S1 Zn1 S2 116.33(16) . . ?
S1 Zn1 S3 109.87(16) . . ?
S2 Zn1 S3 107.41(11) . . ?
S1 Zn1 S4 106.06(15) . . ?
S2 Zn1 S4 108.87(11) . . ?
S3 Zn1 S4 108.04(11) . . ?
S15 Zn2 S6 107.50(11) . . ?
S15 Zn2 S2 104.23(11) . . ?
S6 Zn2 S2 113.26(11) . . ?
S15 Zn2 S5 101.75(11) . . ?
S6 Zn2 S5 115.65(11) . . ?
S2 Zn2 S5 112.90(11) . . ?
S3 Zn3 S8 112.86(11) . . ?
S3 Zn3 S15 106.58(11) . . ?
S8 Zn3 S15 107.64(11) . . ?
S3 Zn3 S9 112.96(11) . . ?
S8 Zn3 S9 112.90(11) . . ?
S15 Zn3 S9 103.05(11) . . ?
S4 Zn4 S15 105.98(11) . . ?
S4 Zn4 S12 118.62(12) . . ?
S15 Zn4 S12 102.12(11) . . ?
S4 Zn4 S10 111.71(12) . . ?
S15 Zn4 S10 100.46(11) . . ?
S12 Zn4 S10 115.15(12) . . ?
S14 Zn5 S15 104.61(11) . . ?
S14 Zn5 S11 117.22(12) . . ?
S15 Zn5 S11 100.50(11) . . ?
S14 Zn5 S13 115.17(12) . . ?
S15 Zn5 S13 102.09(11) . . ?
S11 Zn5 S13 114.13(11) . . ?
S7 Zn6 S6 122.71(12) . . ?
S7 Zn6 S8 104.48(12) . . ?
S6 Zn6 S8 107.91(11) . . ?
S7 Zn6 S14 111.81(12) . . ?
S6 Zn6 S14 104.97(11) . . ?
S8 Zn6 S14 103.34(11) . . ?
N1 Zn7 S13 122.8(3) . . ?
N1 Zn7 S12 100.7(3) . . ?
S13 Zn7 S12 112.37(12) . . ?
N1 Zn7 S5 106.9(3) . . ?
S13 Zn7 S5 104.00(11) . . ?
S12 Zn7 S5 109.61(11) . . ?
N3 Zn8 S10 124.6(3) . . ?
N3 Zn8 S11 103.5(3) . . ?
S10 Zn8 S11 110.64(11) . . ?
N3 Zn8 S9 103.7(3) . . ?
S10 Zn8 S9 104.63(11) . . ?
S11 Zn8 S9 109.00(11) . . ?
C1 S1 Zn1 110.4(7) . . ?
C7 S2 Zn2 105.5(4) . . ?
C7 S2 Zn1 106.3(4) . . ?
Zn2 S2 Zn1 107.09(12) . . ?
C13 S3 Zn3 104.5(4) . . ?
C13 S3 Zn1 105.6(4) . . ?
Zn3 S3 Zn1 103.65(12) . . ?
C19 S4 Zn4 104.3(4) . . ?
C19 S4 Zn1 105.9(4) . . ?
Zn4 S4 Zn1 104.89(12) . . ?
C25 S5 Zn2 105.0(4) . . ?
C25 S5 Zn7 109.5(4) . . ?
Zn2 S5 Zn7 104.61(12) . . ?
C31 S6 Zn2 100.7(4) . . ?
C31 S6 Zn6 110.0(4) . . ?
Zn2 S6 Zn6 106.04(12) . . ?
C37 S7 Zn6 107.4(4) . . ?
C43 S8 Zn3 103.9(4) . . ?
C43 S8 Zn6 107.5(4) . . ?
Zn3 S8 Zn6 107.47(12) . . ?
C49 S9 Zn3 101.2(4) . . ?
C49 S9 Zn8 109.1(4) . . ?
Zn3 S9 Zn8 104.50(12) . . ?
C55 S10 Zn8 114.1(4) . . ?
C55 S10 Zn4 110.9(4) . . ?
Zn8 S10 Zn4 104.94(12) . . ?
C61 S11 Zn5 110.4(4) . . ?
C61 S11 Zn8 104.0(4) . . ?
Zn5 S11 Zn8 104.88(12) . . ?
C67 S12 Zn4 112.2(5) . . ?
C67 S12 Zn7 103.5(5) . . ?
Zn4 S12 Zn7 103.76(12) . . ?
C73 S13 Zn7 116.0(4) . . ?
C73 S13 Zn5 108.9(4) . . ?
Zn7 S13 Zn5 103.54(12) . . ?
C79 S14 Zn5 107.4(4) . . ?
C79 S14 Zn6 105.6(4) . . ?
Zn5 S14 Zn6 108.34(12) . . ?
Zn2 S15 Zn3 106.22(12) . . ?
Zn2 S15 Zn5 107.03(12) . . ?
Zn3 S15 Zn5 108.90(12) . . ?
Zn2 S15 Zn4 110.76(12) . . ?
Zn3 S15 Zn4 109.70(12) . . ?
Zn5 S15 Zn4 113.92(12) . . ?
C85 N1 C93 117.9(11) . . ?
C85 N1 Zn7 117.2(9) . . ?
C93 N1 Zn7 121.6(9) . . ?
C89 N2 H2A 120.0 . . ?
C89 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C94 N3 C98 119.8(11) . . ?
C94 N3 Zn8 117.5(9) . . ?
C98 N3 Zn8 118.0(8) . . ?
C102 N4 H4A 120.0 . . ?
C102 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C6 C1 C2 116(2) . . ?
C6 C1 S1 123.8(17) . . ?
C2 C1 S1 119.9(17) . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 121(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 125(2) . . ?
C1 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C12 C7 C8 120.3(12) . . ?
C12 C7 S2 117.3(10) . . ?
C8 C7 S2 122.3(10) . . ?
C9 C8 C7 120.6(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.3(15) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.1(16) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 121.1(16) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 118.4(13) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C18 C13 C14 117.7(12) . . ?
C18 C13 S3 124.0(11) . . ?
C14 C13 S3 118.2(9) . . ?
C15 C14 C13 120.6(13) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.8(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 118.2(16) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 123.3(18) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C13 C18 C17 120.3(16) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C24 119.3(12) . . ?
C20 C19 S4 123.0(10) . . ?
C24 C19 S4 117.7(10) . . ?
C21 C20 C19 120.9(13) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.6(15) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.4(16) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 121.0(15) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 118.7(13) . . ?
C23 C24 H24 120.6 . . ?
C19 C24 H24 120.6 . . ?
C26 C25 C30 118.3(11) . . ?
C26 C25 S5 118.8(9) . . ?
C30 C25 S5 122.9(9) . . ?
C25 C26 C27 122.6(11) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 118.0(12) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 119.1(13) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 123.7(13) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C29 C30 C25 118.2(12) . . ?
C29 C30 H30 120.9 . . ?
C25 C30 H30 120.9 . . ?
C32 C31 C36 120.3(12) . . ?
C32 C31 S6 116.5(9) . . ?
C36 C31 S6 123.2(10) . . ?
C31 C32 C33 119.1(12) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.7(13) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 118.7(14) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 120.7(14) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.2(13) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 119.2(13) . . ?
C42 C37 S7 118.6(10) . . ?
C38 C37 S7 122.1(10) . . ?
C37 C38 C39 120.7(13) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.9(15) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 120.6(16) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.4(16) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 120.2(14) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C48 120.9(12) . . ?
C44 C43 S8 122.2(10) . . ?
C48 C43 S8 116.9(10) . . ?
C45 C44 C43 119.6(13) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.0(14) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.8(15) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.1(14) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 118.7(13) . . ?
C43 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C50 C49 C54 121.3(11) . . ?
C50 C49 S9 117.0(9) . . ?
C54 C49 S9 121.7(9) . . ?
C49 C50 C51 118.6(12) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C52 C51 C50 120.8(13) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.9(13) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.3(12) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C49 118.8(12) . . ?
C53 C54 H54 120.6 . . ?
C49 C54 H54 120.6 . . ?
C60 C55 C56 118.8(15) . . ?
C60 C55 S10 121.8(12) . . ?
C56 C55 S10 118.5(11) . . ?
C57 C56 C55 121.7(16) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C58 C57 C56 118.2(19) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C57 C58 C59 122(2) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C60 117(2) . . ?
C58 C59 H59 121.7 . . ?
C60 C59 H59 121.7 . . ?
C55 C60 C59 122.3(19) . . ?
C55 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C62 C61 C66 121.9(12) . . ?
C62 C61 S11 116.5(10) . . ?
C66 C61 S11 121.6(10) . . ?
C61 C62 C63 119.6(13) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C64 119.4(14) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C63 C64 C65 120.0(15) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 121.2(15) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 117.8(14) . . ?
C61 C66 H66 121.1 . . ?
C65 C66 H66 121.1 . . ?
C72 C67 C68 121.2(14) . . ?
C72 C67 S12 117.5(12) . . ?
C68 C67 S12 121.2(11) . . ?
C69 C68 C67 117.6(15) . . ?
C69 C68 H68 121.2 . . ?
C67 C68 H68 121.2 . . ?
C68 C69 C70 123.2(17) . . ?
C68 C69 H69 118.4 . . ?
C70 C69 H69 118.4 . . ?
C71 C70 C69 118.2(18) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C70 C71 C72 119.9(19) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C67 C72 C71 119.6(17) . . ?
C67 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C78 C73 C74 117.6(12) . . ?
C78 C73 S13 122.1(10) . . ?
C74 C73 S13 120.2(10) . . ?
C75 C74 C73 121.5(14) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C74 C75 C76 120.2(15) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C77 C76 C75 118.4(15) . . ?
C77 C76 H76 120.8 . . ?
C75 C76 H76 120.8 . . ?
C76 C77 C78 120.7(15) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 121.4(13) . . ?
C73 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C80 C79 C84 118.4(13) . . ?
C80 C79 S14 122.8(10) . . ?
C84 C79 S14 118.8(10) . . ?
C79 C80 C81 120.7(14) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C80 C81 C82 121.4(15) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 H81 119.3 . . ?
C83 C82 C81 117.7(15) . . ?
C83 C82 H82 121.2 . . ?
C81 C82 H82 121.2 . . ?
C82 C83 C84 120.7(16) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C83 C84 C79 121.1(15) . . ?
C83 C84 H84 119.4 . . ?
C79 C84 H84 119.4 . . ?
N1 C85 C86 125.5(13) . . ?
N1 C85 H85 117.2 . . ?
C86 C85 H85 117.2 . . ?
C85 C86 C87 117.4(14) . . ?
C85 C86 H86 121.3 . . ?
C87 C86 H86 121.3 . . ?
C86 C87 C88 119.9(14) . . ?
C86 C87 H87 120.1 . . ?
C88 C87 H87 120.1 . . ?
C87 C88 C93 118.2(13) . . ?
C87 C88 C89 122.1(13) . . ?
C93 C88 C89 119.7(13) . . ?
N2 C89 C90 119.9(16) . . ?
N2 C89 C88 120.8(14) . . ?
C90 C89 C88 119.3(14) . . ?
C89 C90 C91 119.3(17) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 H90 120.3 . . ?
C92 C91 C90 121.6(16) . . ?
C92 C91 H91 119.2 . . ?
C90 C91 H91 119.2 . . ?
C91 C92 C93 121.0(14) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
N1 C93 C92 119.9(12) . . ?
N1 C93 C88 121.1(12) . . ?
C92 C93 C88 118.9(12) . . ?
N3 C94 C95 124.2(13) . . ?
N3 C94 H94 117.9 . . ?
C95 C94 H94 117.9 . . ?
C96 C95 C94 116.2(13) . . ?
C96 C95 H95 121.9 . . ?
C94 C95 H95 121.9 . . ?
C97 C96 C95 121.5(13) . . ?
C97 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
C96 C97 C98 117.7(12) . . ?
C96 C97 C102 122.3(12) . . ?
C98 C97 C102 120.0(12) . . ?
N3 C98 C99 121.7(11) . . ?
N3 C98 C97 119.8(11) . . ?
C99 C98 C97 118.5(11) . . ?
C100 C99 C98 118.8(12) . . ?
C100 C99 H99 120.6 . . ?
C98 C99 H99 120.6 . . ?
C101 C100 C99 124.0(15) . . ?
C101 C100 H100 118.0 . . ?
C99 C100 H100 118.0 . . ?
C100 C101 C102 119.7(15) . . ?
C100 C101 H101 120.2 . . ?
C102 C101 H101 120.2 . . ?
N4 C102 C101 121.2(14) . . ?
N4 C102 C97 120.1(13) . . ?
C101 C102 C97 118.6(13) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         5.247
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.228
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1012104'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H84 N2 S17 Zn8'
_chemical_formula_weight         2405.69

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3365(4)
_cell_length_b                   13.4427(4)
_cell_length_c                   29.4227(9)
_cell_angle_alpha                90.982(2)
_cell_angle_beta                 91.336(2)
_cell_angle_gamma                106.792(3)
_cell_volume                     5047.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2444
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79582
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         26.02
_reflns_number_total             19876
_reflns_number_gt                15904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+534.7025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19876
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1373
_refine_ls_wR_factor_ref         0.3797
_refine_ls_wR_factor_gt          0.3721
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.16670(16) 0.32318(16) 0.17082(7) 0.0198(4) Uani 1 1 d . . .
Zn2 Zn 0.23305(16) 0.08699(16) 0.22343(7) 0.0191(4) Uani 1 1 d . . .
Zn3 Zn 0.44753(16) 0.32552(16) 0.19152(7) 0.0186(4) Uani 1 1 d . . .
Zn4 Zn 0.27013(15) 0.33991(15) 0.28940(7) 0.0176(4) Uani 1 1 d . . .
Zn5 Zn 0.17852(16) 0.08156(16) 0.34935(7) 0.0203(4) Uani 1 1 d . . .
Zn6 Zn 0.46350(16) 0.18223(16) 0.30545(7) 0.0184(4) Uani 1 1 d . . .
Zn7 Zn 0.56057(16) 0.46528(16) 0.29603(7) 0.0195(4) Uani 1 1 d . . .
Zn8 Zn 0.49183(16) 0.06589(16) 0.19667(7) 0.0199(4) Uani 1 1 d . . .
S1 S 0.0535(4) 0.3859(4) 0.12979(16) 0.0260(10) Uani 1 1 d . . .
S2 S 0.3221(3) 0.3171(4) 0.13373(15) 0.0210(9) Uani 1 1 d . . .
S3 S 0.2175(3) 0.4391(3) 0.23505(15) 0.0194(9) Uani 1 1 d . . .
S4 S 0.0965(4) 0.1550(3) 0.20152(15) 0.0219(9) Uani 1 1 d . . .
S5 S 0.1886(3) -0.0245(3) 0.28492(15) 0.0200(9) Uani 1 1 d . . .
S6 S 0.3218(3) 0.0271(3) 0.16453(15) 0.0206(9) Uani 1 1 d . . .
S7 S 0.5799(3) 0.2401(3) 0.18505(15) 0.0201(9) Uani 1 1 d . . .
S8 S 0.5364(3) 0.4952(3) 0.21831(14) 0.0197(9) Uani 1 1 d . . .
S9 S 0.4062(3) 0.4492(3) 0.33566(15) 0.0198(9) Uani 1 1 d . . .
S10 S 0.6202(3) 0.3209(4) 0.31007(15) 0.0213(9) Uani 1 1 d . . .
S11 S 0.3633(3) 0.1511(3) 0.37022(14) 0.0197(9) Uani 1 1 d . . .
S12 S 0.0600(4) 0.0232(4) 0.40413(18) 0.0287(10) Uani 1 1 d . . .
S13 S 0.1309(3) 0.2323(3) 0.32713(15) 0.0190(8) Uani 1 1 d . . .
S14 S 0.4945(4) 0.0310(3) 0.27399(15) 0.0204(9) Uani 1 1 d . . .
S15 S 0.3583(3) 0.2350(3) 0.25234(14) 0.0161(8) Uani 1 1 d . . .
S16 S 0.5826(4) 0.6751(5) 0.46485(18) 0.0373(12) Uani 1 1 d . . .
S17 S 0.6656(5) -0.1901(6) 0.0172(3) 0.059(2) Uani 1 1 d . . .
N1 N 0.6656(12) 0.5952(12) 0.3264(5) 0.023(3) Uani 1 1 d . . .
N2 N 0.5583(12) -0.0361(12) 0.1643(6) 0.025(3) Uani 1 1 d . . .
C1 C 0.0753(16) 0.3574(15) 0.0698(7) 0.028(4) Uiso 1 1 d . . .
C2 C 0.071(2) 0.264(2) 0.0573(9) 0.046(6) Uiso 1 1 d . . .
H2 H 0.0610 0.2121 0.0786 0.055 Uiso 1 1 calc R . .
C3 C 0.0830(18) 0.2405(18) 0.0104(8) 0.039(5) Uiso 1 1 d . . .
H3 H 0.0824 0.1742 0.0006 0.047 Uiso 1 1 calc R . .
C4 C 0.095(2) 0.321(2) -0.0197(11) 0.058(7) Uiso 1 1 d . . .
H4 H 0.0957 0.3077 -0.0507 0.070 Uiso 1 1 calc R . .
C5 C 0.107(3) 0.426(3) -0.0035(15) 0.094(12) Uiso 1 1 d . . .
H5 H 0.1261 0.4835 -0.0221 0.113 Uiso 1 1 calc R . .
C6 C 0.089(2) 0.433(2) 0.0407(10) 0.058(7) Uiso 1 1 d . . .
H6 H 0.0865 0.4976 0.0519 0.070 Uiso 1 1 calc R . .
C7 C 0.3617(15) 0.4397(15) 0.1070(7) 0.025(4) Uiso 1 1 d . . .
C8 C 0.379(2) 0.440(2) 0.0611(10) 0.057(7) Uiso 1 1 d . . .
H8 H 0.3681 0.3785 0.0442 0.068 Uiso 1 1 calc R . .
C9 C 0.415(2) 0.542(2) 0.0399(11) 0.060(7) Uiso 1 1 d . . .
H9 H 0.4400 0.5458 0.0106 0.071 Uiso 1 1 calc R . .
C10 C 0.412(2) 0.627(2) 0.0614(9) 0.048(6) Uiso 1 1 d . . .
H10 H 0.4265 0.6897 0.0460 0.057 Uiso 1 1 calc R . .
C11 C 0.3856(16) 0.6257(17) 0.1078(7) 0.032(4) Uiso 1 1 d . . .
H11 H 0.3837 0.6864 0.1229 0.039 Uiso 1 1 calc R . .
C12 C 0.3631(15) 0.5329(15) 0.1302(7) 0.028(4) Uiso 1 1 d . . .
H12 H 0.3487 0.5318 0.1610 0.033 Uiso 1 1 calc R . .
C13 C 0.0991(13) 0.4543(13) 0.2568(6) 0.019(3) Uiso 1 1 d . . .
C14 C 0.1016(15) 0.5437(15) 0.2825(7) 0.027(4) Uiso 1 1 d . . .
H14 H 0.1646 0.5960 0.2865 0.032 Uiso 1 1 calc R . .
C15 C 0.0127(16) 0.5561(17) 0.3022(7) 0.032(4) Uiso 1 1 d . . .
H15 H 0.0158 0.6149 0.3199 0.038 Uiso 1 1 calc R . .
C16 C -0.0820(15) 0.4784(15) 0.2948(7) 0.026(4) Uiso 1 1 d . . .
H16 H -0.1426 0.4877 0.3068 0.031 Uiso 1 1 calc R . .
C17 C -0.0885(17) 0.3912(17) 0.2710(7) 0.032(4) Uiso 1 1 d . . .
H17 H -0.1525 0.3401 0.2676 0.039 Uiso 1 1 calc R . .
C18 C 0.0035(14) 0.3762(14) 0.2505(6) 0.021(4) Uiso 1 1 d . . .
H18 H -0.0004 0.3162 0.2335 0.025 Uiso 1 1 calc R . .
C19 C 0.0164(16) 0.0790(16) 0.1564(7) 0.030(4) Uiso 1 1 d . . .
C20 C -0.071(2) 0.101(2) 0.1424(9) 0.045(6) Uiso 1 1 d . . .
H20 H -0.0916 0.1526 0.1576 0.054 Uiso 1 1 calc R . .
C21 C -0.132(2) 0.048(2) 0.1061(10) 0.055(7) Uiso 1 1 d . . .
H21 H -0.1925 0.0650 0.0973 0.066 Uiso 1 1 calc R . .
C22 C -0.105(3) -0.025(3) 0.0839(12) 0.071(9) Uiso 1 1 d . . .
H22 H -0.1407 -0.0539 0.0570 0.085 Uiso 1 1 calc R . .
C23 C -0.025(4) -0.059(4) 0.1009(18) 0.119(16) Uiso 1 1 d . . .
H23 H -0.0078 -0.1121 0.0855 0.143 Uiso 1 1 calc R . .
C24 C 0.039(4) -0.011(4) 0.1449(18) 0.120(16) Uiso 1 1 d . . .
H24 H 0.0850 -0.0397 0.1608 0.144 Uiso 1 1 calc R . .
C25 C 0.0608(14) -0.0991(14) 0.2616(6) 0.023(4) Uiso 1 1 d . . .
C26 C 0.0540(17) -0.1948(17) 0.2436(7) 0.035(5) Uiso 1 1 d . . .
H26 H 0.1090 -0.2236 0.2476 0.042 Uiso 1 1 calc R . .
C27 C -0.037(2) -0.249(2) 0.2189(9) 0.049(6) Uiso 1 1 d . . .
H27 H -0.0407 -0.3125 0.2046 0.058 Uiso 1 1 calc R . .
C28 C -0.1207(19) -0.2097(19) 0.2158(8) 0.042(5) Uiso 1 1 d . . .
H28 H -0.1821 -0.2475 0.2006 0.050 Uiso 1 1 calc R . .
C29 C -0.1138(19) -0.1128(18) 0.2354(8) 0.040(5) Uiso 1 1 d . . .
H29 H -0.1700 -0.0851 0.2332 0.048 Uiso 1 1 calc R . .
C30 C -0.0208(15) -0.0579(16) 0.2586(7) 0.028(4) Uiso 1 1 d . . .
H30 H -0.0149 0.0069 0.2719 0.034 Uiso 1 1 calc R . .
C31 C 0.2714(14) -0.1116(14) 0.1607(6) 0.021(4) Uiso 1 1 d . . .
C32 C 0.2953(17) -0.1723(17) 0.1958(7) 0.033(5) Uiso 1 1 d . . .
H32 H 0.3403 -0.1395 0.2197 0.040 Uiso 1 1 calc R . .
C33 C 0.2535(17) -0.2792(17) 0.1956(8) 0.037(5) Uiso 1 1 d . . .
H33 H 0.2676 -0.3184 0.2193 0.044 Uiso 1 1 calc R . .
C34 C 0.186(2) -0.329(2) 0.1562(9) 0.049(6) Uiso 1 1 d . . .
H34 H 0.1593 -0.4008 0.1537 0.059 Uiso 1 1 calc R . .
C35 C 0.162(2) -0.2670(19) 0.1234(9) 0.045(6) Uiso 1 1 d . . .
H35 H 0.1176 -0.2977 0.0991 0.054 Uiso 1 1 calc R . .
C36 C 0.2048(16) -0.1576(16) 0.1258(7) 0.032(5) Uiso 1 1 d . . .
H36 H 0.1871 -0.1171 0.1034 0.039 Uiso 1 1 calc R . .
C37 C 0.6265(14) 0.2482(14) 0.1291(6) 0.022(4) Uiso 1 1 d . . .
C38 C 0.7317(19) 0.2656(18) 0.1217(8) 0.041(5) Uiso 1 1 d . . .
H38 H 0.7769 0.2721 0.1469 0.049 Uiso 1 1 calc R . .
C39 C 0.7742(17) 0.2742(16) 0.0784(7) 0.033(5) Uiso 1 1 d . . .
H39 H 0.8450 0.2820 0.0745 0.040 Uiso 1 1 calc R . .
C40 C 0.7059(18) 0.2704(18) 0.0415(8) 0.040(5) Uiso 1 1 d . . .
H40 H 0.7311 0.2808 0.0122 0.049 Uiso 1 1 calc R . .
C41 C 0.601(2) 0.251(2) 0.0489(9) 0.049(6) Uiso 1 1 d . . .
H41 H 0.5560 0.2456 0.0238 0.059 Uiso 1 1 calc R . .
C42 C 0.561(2) 0.2401(19) 0.0893(8) 0.042(5) Uiso 1 1 d . . .
H42 H 0.4890 0.2270 0.0922 0.051 Uiso 1 1 calc R . .
C43 C 0.6508(15) 0.5122(14) 0.1862(6) 0.024(4) Uiso 1 1 d . . .
C44 C 0.7400(15) 0.4899(15) 0.2021(7) 0.028(4) Uiso 1 1 d . . .
H44 H 0.7435 0.4683 0.2318 0.033 Uiso 1 1 calc R . .
C45 C 0.8260(16) 0.4998(16) 0.1736(7) 0.030(4) Uiso 1 1 d . . .
H45 H 0.8855 0.4841 0.1845 0.036 Uiso 1 1 calc R . .
C46 C 0.8218(16) 0.5326(16) 0.1298(7) 0.031(4) Uiso 1 1 d . . .
H46 H 0.8775 0.5382 0.1106 0.037 Uiso 1 1 calc R . .
C47 C 0.7315(16) 0.5575(16) 0.1148(8) 0.033(5) Uiso 1 1 d . . .
H47 H 0.7295 0.5835 0.0858 0.040 Uiso 1 1 calc R . .
C48 C 0.6478(15) 0.5450(14) 0.1411(7) 0.025(4) Uiso 1 1 d . . .
H48 H 0.5876 0.5580 0.1294 0.030 Uiso 1 1 calc R . .
C49 C 0.3824(14) 0.5723(14) 0.3357(6) 0.022(4) Uiso 1 1 d . . .
C50 C 0.4193(16) 0.6451(15) 0.3020(7) 0.028(4) Uiso 1 1 d . . .
H50 H 0.4561 0.6287 0.2779 0.034 Uiso 1 1 calc R . .
C51 C 0.4012(18) 0.7404(18) 0.3043(8) 0.039(5) Uiso 1 1 d . . .
H51 H 0.4277 0.7882 0.2819 0.047 Uiso 1 1 calc R . .
C52 C 0.3457(19) 0.7676(19) 0.3383(8) 0.041(5) Uiso 1 1 d . . .
H52 H 0.3334 0.8322 0.3390 0.050 Uiso 1 1 calc R . .
C53 C 0.308(2) 0.695(2) 0.3723(9) 0.047(6) Uiso 1 1 d . . .
H53 H 0.2699 0.7109 0.3961 0.056 Uiso 1 1 calc R . .
C54 C 0.329(2) 0.597(2) 0.3694(9) 0.045(6) Uiso 1 1 d . . .
H54 H 0.3043 0.5487 0.3919 0.054 Uiso 1 1 calc R . .
C55 C 0.6636(14) 0.3295(14) 0.3684(6) 0.023(4) Uiso 1 1 d . . .
C56 C 0.7449(18) 0.2856(18) 0.3801(8) 0.037(5) Uiso 1 1 d . . .
H56 H 0.7756 0.2553 0.3577 0.045 Uiso 1 1 calc R . .
C57 C 0.778(2) 0.288(2) 0.4244(9) 0.050(6) Uiso 1 1 d . . .
H57 H 0.8329 0.2619 0.4317 0.061 Uiso 1 1 calc R . .
C58 C 0.734(2) 0.328(2) 0.4573(10) 0.052(6) Uiso 1 1 d . . .
H58 H 0.7572 0.3265 0.4873 0.062 Uiso 1 1 calc R . .
C59 C 0.6507(18) 0.3710(18) 0.4474(8) 0.040(5) Uiso 1 1 d . . .
H59 H 0.6201 0.3996 0.4703 0.048 Uiso 1 1 calc R . .
C60 C 0.6157(18) 0.3696(17) 0.4011(8) 0.036(5) Uiso 1 1 d . . .
H60 H 0.5605 0.3960 0.3935 0.043 Uiso 1 1 calc R . .
C61 C 0.4061(14) 0.0566(14) 0.4018(6) 0.022(4) Uiso 1 1 d . . .
C62 C 0.3338(17) -0.0273(16) 0.4206(7) 0.032(5) Uiso 1 1 d . . .
H62 H 0.2624 -0.0385 0.4150 0.039 Uiso 1 1 calc R . .
C63 C 0.3692(19) -0.0946(19) 0.4480(8) 0.043(5) Uiso 1 1 d . . .
H63 H 0.3217 -0.1485 0.4625 0.051 Uiso 1 1 calc R . .
C64 C 0.475(2) -0.080(2) 0.4534(9) 0.045(6) Uiso 1 1 d . . .
H64 H 0.4988 -0.1283 0.4694 0.054 Uiso 1 1 calc R . .
C65 C 0.5423(19) 0.0006(18) 0.4362(8) 0.039(5) Uiso 1 1 d . . .
H65 H 0.6135 0.0098 0.4414 0.047 Uiso 1 1 calc R . .
C66 C 0.5117(18) 0.0715(18) 0.4110(8) 0.038(5) Uiso 1 1 d . . .
H66 H 0.5613 0.1293 0.4001 0.046 Uiso 1 1 calc R . .
C67 C 0.0613(16) -0.0991(16) 0.4249(7) 0.028(4) Uiso 1 1 d . . .
C68 C 0.0426(16) -0.1199(16) 0.4692(7) 0.031(4) Uiso 1 1 d . . .
H68 H 0.0356 -0.0674 0.4888 0.037 Uiso 1 1 calc R . .
C69 C 0.0337(18) -0.2166(18) 0.4860(9) 0.041(5) Uiso 1 1 d . . .
H69 H 0.0205 -0.2274 0.5167 0.050 Uiso 1 1 calc R . .
C70 C 0.0435(18) -0.2974(19) 0.4597(8) 0.039(5) Uiso 1 1 d . . .
H70 H 0.0366 -0.3626 0.4715 0.047 Uiso 1 1 calc R . .
C71 C 0.0642(17) -0.2772(18) 0.4147(8) 0.036(5) Uiso 1 1 d . . .
H71 H 0.0720 -0.3303 0.3957 0.044 Uiso 1 1 calc R . .
C72 C 0.0738(15) -0.1809(15) 0.3967(7) 0.028(4) Uiso 1 1 d . . .
H72 H 0.0884 -0.1697 0.3662 0.034 Uiso 1 1 calc R . .
C73 C 0.1277(15) 0.3112(15) 0.3777(7) 0.025(4) Uiso 1 1 d . . .
C74 C 0.0567(15) 0.3648(15) 0.3774(7) 0.028(4) Uiso 1 1 d . . .
H74 H 0.0117 0.3601 0.3523 0.033 Uiso 1 1 calc R . .
C75 C 0.0510(16) 0.4272(16) 0.4150(7) 0.030(4) Uiso 1 1 d . . .
H75 H 0.0016 0.4639 0.4152 0.036 Uiso 1 1 calc R . .
C76 C 0.1196(15) 0.4346(16) 0.4523(7) 0.029(4) Uiso 1 1 d . . .
H76 H 0.1148 0.4750 0.4777 0.035 Uiso 1 1 calc R . .
C77 C 0.1957(17) 0.3812(17) 0.4515(8) 0.034(5) Uiso 1 1 d . . .
H77 H 0.2421 0.3859 0.4761 0.041 Uiso 1 1 calc R . .
C78 C 0.2001(17) 0.3193(17) 0.4119(7) 0.033(5) Uiso 1 1 d . . .
H78 H 0.2514 0.2852 0.4097 0.040 Uiso 1 1 calc R . .
C79 C 0.6256(14) 0.0385(14) 0.2928(6) 0.022(4) Uiso 1 1 d . . .
C80 C 0.7154(14) 0.1035(14) 0.2701(6) 0.023(4) Uiso 1 1 d . . .
H80 H 0.7078 0.1398 0.2442 0.028 Uiso 1 1 calc R . .
C81 C 0.8155(18) 0.1090(18) 0.2891(8) 0.038(5) Uiso 1 1 d . . .
H81 H 0.8750 0.1497 0.2754 0.046 Uiso 1 1 calc R . .
C82 C 0.8269(18) 0.0560(18) 0.3273(8) 0.038(5) Uiso 1 1 d . . .
H82 H 0.8935 0.0637 0.3397 0.046 Uiso 1 1 calc R . .
C83 C 0.7397(19) -0.009(2) 0.3477(9) 0.045(6) Uiso 1 1 d . . .
H83 H 0.7478 -0.0482 0.3726 0.054 Uiso 1 1 calc R . .
C84 C 0.6401(16) -0.0155(16) 0.3299(7) 0.031(4) Uiso 1 1 d . . .
H84 H 0.5817 -0.0578 0.3438 0.037 Uiso 1 1 calc R . .
C85 C 0.7549(15) 0.6476(15) 0.3070(7) 0.025(4) Uiso 1 1 d . . .
H85 H 0.7670 0.6266 0.2779 0.030 Uiso 1 1 calc R . .
C86 C 0.8270(16) 0.7273(16) 0.3264(7) 0.031(4) Uiso 1 1 d . . .
H86 H 0.8877 0.7603 0.3114 0.037 Uiso 1 1 calc R . .
C87 C 0.8100(16) 0.7596(16) 0.3689(7) 0.030(4) Uiso 1 1 d . . .
H87 H 0.8595 0.8158 0.3828 0.036 Uiso 1 1 calc R . .
C88 C 0.7167(15) 0.7083(15) 0.3924(7) 0.027(4) Uiso 1 1 d . . .
C89 C 0.6481(15) 0.6281(15) 0.3672(7) 0.026(4) Uiso 1 1 d . . .
H89 H 0.5845 0.5947 0.3801 0.032 Uiso 1 1 calc R . .
C90 C 0.6931(15) 0.7385(15) 0.4365(7) 0.028(4) Uiso 1 1 d . . .
C91 C 0.7566(19) 0.8250(18) 0.4638(8) 0.039(5) Uiso 1 1 d . . .
H91 H 0.8188 0.8711 0.4545 0.047 Uiso 1 1 calc R . .
C92 C 0.7112(19) 0.8304(19) 0.5069(9) 0.044(6) Uiso 1 1 d . . .
H92 H 0.7415 0.8798 0.5295 0.053 Uiso 1 1 calc R . .
C93 C 0.6200(17) 0.7562(17) 0.5112(8) 0.035(5) Uiso 1 1 d . . .
H93 H 0.5806 0.7496 0.5372 0.042 Uiso 1 1 calc R . .
C94 C 0.5806(16) -0.1125(16) 0.1881(7) 0.032(4) Uiso 1 1 d . . .
H94 H 0.5720 -0.1136 0.2194 0.038 Uiso 1 1 calc R . .
C95 C 0.6158(17) -0.1892(17) 0.1676(7) 0.033(5) Uiso 1 1 d . . .
H95 H 0.6301 -0.2419 0.1844 0.040 Uiso 1 1 calc R . .
C96 C 0.6292(19) -0.184(2) 0.1197(9) 0.044(6) Uiso 1 1 d . . .
H96 H 0.6534 -0.2336 0.1047 0.053 Uiso 1 1 calc R . .
C97 C 0.6069(16) -0.1077(16) 0.0961(7) 0.030(4) Uiso 1 1 d . . .
C98 C 0.5712(15) -0.0353(15) 0.1191(7) 0.025(4) Uiso 1 1 d . . .
H98 H 0.5553 0.0167 0.1026 0.030 Uiso 1 1 calc R . .
C99 C 0.6256(17) -0.0966(17) 0.0478(8) 0.035(5) Uiso 1 1 d . . .
C100 C 0.6255(19) -0.017(2) 0.0203(9) 0.045(6) Uiso 1 1 d . . .
H100 H 0.6065 0.0413 0.0294 0.054 Uiso 1 1 calc R . .
C101 C 0.658(2) -0.034(2) -0.0246(11) 0.060(7) Uiso 1 1 d . . .
H101 H 0.6629 0.0132 -0.0477 0.072 Uiso 1 1 calc R . .
C102 C 0.679(2) -0.116(2) -0.0297(10) 0.052(6) Uiso 1 1 d . . .
H102 H 0.7012 -0.1360 -0.0572 0.063 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 S1 2.265(5) . ?
Zn1 S3 2.385(5) . ?
Zn1 S2 2.386(5) . ?
Zn1 S4 2.386(5) . ?
Zn2 S15 2.330(4) . ?
Zn2 S5 2.345(5) . ?
Zn2 S4 2.345(5) . ?
Zn2 S6 2.377(5) . ?
Zn3 S15 2.331(5) . ?
Zn3 S2 2.335(5) . ?
Zn3 S8 2.358(5) . ?
Zn3 S7 2.378(5) . ?
Zn4 S13 2.318(5) . ?
Zn4 S3 2.322(5) . ?
Zn4 S15 2.351(5) . ?
Zn4 S9 2.362(5) . ?
Zn5 S12 2.271(5) . ?
Zn5 S5 2.382(5) . ?
Zn5 S13 2.389(5) . ?
Zn5 S11 2.430(5) . ?
Zn6 S11 2.327(5) . ?
Zn6 S15 2.329(5) . ?
Zn6 S10 2.364(5) . ?
Zn6 S14 2.366(5) . ?
Zn7 N1 2.070(15) . ?
Zn7 S10 2.340(5) . ?
Zn7 S9 2.347(5) . ?
Zn7 S8 2.359(5) . ?
Zn8 N2 2.066(15) . ?
Zn8 S14 2.332(5) . ?
Zn8 S7 2.332(5) . ?
Zn8 S6 2.347(5) . ?
S1 C1 1.85(2) . ?
S2 C7 1.78(2) . ?
S3 C13 1.781(18) . ?
S4 C19 1.79(2) . ?
S5 C25 1.822(19) . ?
S6 C31 1.790(18) . ?
S7 C37 1.766(19) . ?
S8 C43 1.774(19) . ?
S9 C49 1.773(18) . ?
S10 C55 1.789(19) . ?
S11 C61 1.798(18) . ?
S12 C67 1.77(2) . ?
S13 C73 1.82(2) . ?
S14 C79 1.796(19) . ?
S16 C93 1.70(2) . ?
S16 C90 1.72(2) . ?
S17 C102 1.70(3) . ?
S17 C99 1.74(2) . ?
N1 C89 1.32(2) . ?
N1 C85 1.34(2) . ?
N2 C94 1.35(3) . ?
N2 C98 1.34(3) . ?
C1 C2 1.29(3) . ?
C1 C6 1.32(3) . ?
C2 C3 1.43(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.39(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.44(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.33(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.38(3) . ?
C7 C12 1.41(3) . ?
C8 C9 1.47(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.32(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.40(2) . ?
C13 C14 1.40(3) . ?
C14 C15 1.38(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.33(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.44(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.34(3) . ?
C19 C24 1.37(5) . ?
C20 C21 1.38(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.31(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.37(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.55(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.36(3) . ?
C25 C26 1.36(3) . ?
C26 C27 1.40(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.37(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.39(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.40(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.36(3) . ?
C31 C32 1.41(3) . ?
C32 C33 1.38(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.48(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.37(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.42(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.38(3) . ?
C37 C42 1.43(3) . ?
C38 C39 1.40(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.39(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.37(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.31(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.38(3) . ?
C43 C48 1.41(3) . ?
C44 C45 1.41(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.37(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.40(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.34(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.33(3) . ?
C49 C50 1.40(3) . ?
C50 C51 1.37(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.36(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.40(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.43(3) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.36(3) . ?
C55 C56 1.41(3) . ?
C56 C57 1.36(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.32(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.42(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.42(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.38(3) . ?
C61 C62 1.39(3) . ?
C62 C63 1.40(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.37(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.31(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.36(3) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.35(3) . ?
C67 C72 1.42(3) . ?
C68 C69 1.37(3) . ?
C68 H68 0.9300 . ?
C69 C70 1.36(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.37(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.38(3) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.34(3) . ?
C73 C78 1.36(3) . ?
C74 C75 1.39(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.40(3) . ?
C75 H75 0.9300 . ?
C76 C77 1.40(3) . ?
C76 H76 0.9300 . ?
C77 C78 1.43(3) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C84 1.36(3) . ?
C79 C80 1.45(3) . ?
C80 C81 1.42(3) . ?
C80 H80 0.9300 . ?
C81 C82 1.37(3) . ?
C81 H81 0.9300 . ?
C82 C83 1.39(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.40(3) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.32(3) . ?
C85 H85 0.9300 . ?
C86 C87 1.36(3) . ?
C86 H86 0.9300 . ?
C87 C88 1.44(3) . ?
C87 H87 0.9300 . ?
C88 C89 1.38(3) . ?
C88 C90 1.42(3) . ?
C89 H89 0.9300 . ?
C90 C91 1.44(3) . ?
C91 C92 1.43(3) . ?
C91 H91 0.9300 . ?
C92 C93 1.34(3) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 C95 1.39(3) . ?
C94 H94 0.9300 . ?
C95 C96 1.42(3) . ?
C95 H95 0.9300 . ?
C96 C97 1.35(3) . ?
C96 H96 0.9300 . ?
C97 C98 1.37(3) . ?
C97 C99 1.45(3) . ?
C98 H98 0.9300 . ?
C99 C100 1.35(3) . ?
C100 C101 1.44(4) . ?
C100 H100 0.9300 . ?
C101 C102 1.22(4) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?

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
S1 Zn1 S3 104.86(18) . . ?
S1 Zn1 S2 116.19(19) . . ?
S3 Zn1 S2 107.84(17) . . ?
S1 Zn1 S4 116.31(19) . . ?
S3 Zn1 S4 105.40(17) . . ?
S2 Zn1 S4 105.49(17) . . ?
S15 Zn2 S5 105.57(17) . . ?
S15 Zn2 S4 101.59(17) . . ?
S5 Zn2 S4 112.07(18) . . ?
S15 Zn2 S6 103.33(17) . . ?
S5 Zn2 S6 114.91(17) . . ?
S4 Zn2 S6 117.22(17) . . ?
S15 Zn3 S2 106.57(17) . . ?
S15 Zn3 S8 107.52(16) . . ?
S2 Zn3 S8 114.61(17) . . ?
S15 Zn3 S7 98.99(16) . . ?
S2 Zn3 S7 122.33(17) . . ?
S8 Zn3 S7 105.00(17) . . ?
S13 Zn4 S3 112.92(17) . . ?
S13 Zn4 S15 108.16(17) . . ?
S3 Zn4 S15 108.03(17) . . ?
S13 Zn4 S9 116.23(17) . . ?
S3 Zn4 S9 109.07(17) . . ?
S15 Zn4 S9 101.56(16) . . ?
S12 Zn5 S5 121.57(19) . . ?
S12 Zn5 S13 99.80(18) . . ?
S5 Zn5 S13 111.13(17) . . ?
S12 Zn5 S11 119.78(19) . . ?
S5 Zn5 S11 100.29(17) . . ?
S13 Zn5 S11 103.03(17) . . ?
S11 Zn6 S15 104.07(17) . . ?
S11 Zn6 S10 116.91(18) . . ?
S15 Zn6 S10 104.37(17) . . ?
S11 Zn6 S14 113.42(17) . . ?
S15 Zn6 S14 106.26(17) . . ?
S10 Zn6 S14 110.58(17) . . ?
N1 Zn7 S10 108.5(5) . . ?
N1 Zn7 S9 103.3(5) . . ?
S10 Zn7 S9 109.16(17) . . ?
N1 Zn7 S8 109.8(5) . . ?
S10 Zn7 S8 114.48(17) . . ?
S9 Zn7 S8 111.03(17) . . ?
N2 Zn8 S14 106.4(5) . . ?
N2 Zn8 S7 113.4(5) . . ?
S14 Zn8 S7 109.93(17) . . ?
N2 Zn8 S6 104.6(4) . . ?
S14 Zn8 S6 113.19(18) . . ?
S7 Zn8 S6 109.31(17) . . ?
C1 S1 Zn1 105.2(7) . . ?
C7 S2 Zn3 105.6(6) . . ?
C7 S2 Zn1 102.6(6) . . ?
Zn3 S2 Zn1 106.03(18) . . ?
C13 S3 Zn4 103.2(6) . . ?
C13 S3 Zn1 105.9(6) . . ?
Zn4 S3 Zn1 103.66(18) . . ?
C19 S4 Zn2 111.7(7) . . ?
C19 S4 Zn1 104.8(7) . . ?
Zn2 S4 Zn1 109.86(19) . . ?
C25 S5 Zn2 95.9(6) . . ?
C25 S5 Zn5 113.3(6) . . ?
Zn2 S5 Zn5 106.60(18) . . ?
C31 S6 Zn8 107.0(6) . . ?
C31 S6 Zn2 107.8(6) . . ?
Zn8 S6 Zn2 101.03(18) . . ?
C37 S7 Zn8 107.0(6) . . ?
C37 S7 Zn3 110.5(6) . . ?
Zn8 S7 Zn3 103.92(18) . . ?
C43 S8 Zn3 97.3(6) . . ?
C43 S8 Zn7 113.9(6) . . ?
Zn3 S8 Zn7 100.78(18) . . ?
C49 S9 Zn7 107.3(6) . . ?
C49 S9 Zn4 105.2(6) . . ?
Zn7 S9 Zn4 105.56(18) . . ?
C55 S10 Zn7 107.5(6) . . ?
C55 S10 Zn6 105.6(6) . . ?
Zn7 S10 Zn6 102.39(18) . . ?
C61 S11 Zn6 106.2(6) . . ?
C61 S11 Zn5 109.7(6) . . ?
Zn6 S11 Zn5 110.41(18) . . ?
C67 S12 Zn5 113.1(7) . . ?
C73 S13 Zn4 101.3(6) . . ?
C73 S13 Zn5 108.9(6) . . ?
Zn4 S13 Zn5 108.11(18) . . ?
C79 S14 Zn8 109.8(6) . . ?
C79 S14 Zn6 104.7(6) . . ?
Zn8 S14 Zn6 100.56(18) . . ?
Zn6 S15 Zn3 114.83(18) . . ?
Zn6 S15 Zn2 107.87(18) . . ?
Zn3 S15 Zn2 108.29(18) . . ?
Zn6 S15 Zn4 108.93(18) . . ?
Zn3 S15 Zn4 108.79(18) . . ?
Zn2 S15 Zn4 107.93(18) . . ?
C93 S16 C90 91.9(11) . . ?
C102 S17 C99 90.0(13) . . ?
C89 N1 C85 116.9(16) . . ?
C89 N1 Zn7 120.3(13) . . ?
C85 N1 Zn7 122.7(13) . . ?
C94 N2 C98 118.1(17) . . ?
C94 N2 Zn8 119.6(14) . . ?
C98 N2 Zn8 122.0(13) . . ?
C2 C1 C6 122(2) . . ?
C2 C1 S1 119.6(18) . . ?
C6 C1 S1 118.1(19) . . ?
C1 C2 C3 120(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 117(2) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 121(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 114(4) . . ?
C6 C5 H5 123.1 . . ?
C4 C5 H5 123.1 . . ?
C1 C6 C5 126(3) . . ?
C1 C6 H6 117.2 . . ?
C5 C6 H6 117.2 . . ?
C8 C7 C12 120(2) . . ?
C8 C7 S2 117.6(18) . . ?
C12 C7 S2 121.9(15) . . ?
C7 C8 C9 117(3) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
C10 C9 C8 121(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 120.8(19) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 118.9(17) . . ?
C18 C13 S3 121.4(13) . . ?
C14 C13 S3 119.6(14) . . ?
C15 C14 C13 121.6(18) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.5(19) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 122(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 120.1(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 118.6(17) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C24 124(3) . . ?
C20 C19 S4 119.9(18) . . ?
C24 C19 S4 115(3) . . ?
C19 C20 C21 122(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 121(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 123(5) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C19 C24 C23 108(4) . . ?
C19 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
C30 C25 C26 121.6(19) . . ?
C30 C25 S5 121.7(15) . . ?
C26 C25 S5 116.4(15) . . ?
C25 C26 C27 119(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C25 C30 C29 120(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C36 C31 C32 120.2(18) . . ?
C36 C31 S6 119.9(15) . . ?
C32 C31 S6 119.7(15) . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 118(2) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121(2) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 115.8(19) . . ?
C38 C37 S7 120.4(16) . . ?
C42 C37 S7 123.7(16) . . ?
C37 C38 C39 124(2) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C38 C39 C40 117(2) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 H39 121.4 . . ?
C41 C40 C39 119(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 124(3) . . ?
C42 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C41 C42 C37 121(2) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 C48 118.5(18) . . ?
C44 C43 S8 123.7(15) . . ?
C48 C43 S8 117.7(14) . . ?
C43 C44 C45 120.5(19) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 120.1(19) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 118(2) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 122(2) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C43 120.4(19) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C54 C49 C50 118.9(19) . . ?
C54 C49 S9 118.5(16) . . ?
C50 C49 S9 122.6(15) . . ?
C51 C50 C49 120(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 122(2) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C53 118(2) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C52 C53 C54 119(2) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C49 C54 C53 122(2) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C60 C55 C56 120.4(19) . . ?
C60 C55 S10 121.7(16) . . ?
C56 C55 S10 117.7(15) . . ?
C57 C56 C55 119(2) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C58 C57 C56 122(3) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C57 C58 C59 121(3) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 118(2) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 H59 121.0 . . ?
C55 C60 C59 119(2) . . ?
C55 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C66 C61 C62 118.9(19) . . ?
C66 C61 S11 120.3(15) . . ?
C62 C61 S11 120.6(15) . . ?
C61 C62 C63 119(2) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 119(2) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 121(2) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 122(2) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C65 C66 C61 119(2) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?
C68 C67 C72 117.1(19) . . ?
C68 C67 S12 119.6(16) . . ?
C72 C67 S12 123.2(16) . . ?
C67 C68 C69 122(2) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C70 C69 C68 123(2) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C69 C70 C71 116(2) . . ?
C69 C70 H70 121.8 . . ?
C71 C70 H70 121.8 . . ?
C70 C71 C72 122(2) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 H71 118.8 . . ?
C71 C72 C67 120(2) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
C74 C73 C78 123.4(19) . . ?
C74 C73 S13 116.8(15) . . ?
C78 C73 S13 119.6(15) . . ?
C73 C74 C75 119.5(19) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C76 C75 C74 119.9(19) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 120(2) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C78 118(2) . . ?
C76 C77 H77 120.9 . . ?
C78 C77 H77 120.9 . . ?
C73 C78 C77 119(2) . . ?
C73 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C84 C79 C80 119.9(17) . . ?
C84 C79 S14 119.1(15) . . ?
C80 C79 S14 121.0(14) . . ?
C81 C80 C79 116.7(18) . . ?
C81 C80 H80 121.6 . . ?
C79 C80 H80 121.6 . . ?
C82 C81 C80 122(2) . . ?
C82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
C81 C82 C83 121(2) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C82 C83 C84 119(2) . . ?
C82 C83 H83 120.7 . . ?
C84 C83 H83 120.7 . . ?
C79 C84 C83 122(2) . . ?
C79 C84 H84 118.9 . . ?
C83 C84 H84 118.9 . . ?
N1 C85 C86 124.6(19) . . ?
N1 C85 H85 117.7 . . ?
C86 C85 H85 117.7 . . ?
C85 C86 C87 118(2) . . ?
C85 C86 H86 120.8 . . ?
C87 C86 H86 120.8 . . ?
C86 C87 C88 121.0(19) . . ?
C86 C87 H87 119.5 . . ?
C88 C87 H87 119.5 . . ?
C89 C88 C90 122.3(18) . . ?
C89 C88 C87 113.5(18) . . ?
C90 C88 C87 124.1(18) . . ?
N1 C89 C88 125.4(18) . . ?
N1 C89 H89 117.3 . . ?
C88 C89 H89 117.3 . . ?
C88 C90 C91 125.9(19) . . ?
C88 C90 S16 123.7(15) . . ?
C91 C90 S16 110.4(16) . . ?
C92 C91 C90 111(2) . . ?
C92 C91 H91 124.6 . . ?
C90 C91 H91 124.6 . . ?
C93 C92 C91 113(2) . . ?
C93 C92 H92 123.7 . . ?
C91 C92 H92 123.7 . . ?
C92 C93 S16 114.2(19) . . ?
C92 C93 H93 122.9 . . ?
S16 C93 H93 122.9 . . ?
N2 C94 C95 122(2) . . ?
N2 C94 H94 118.8 . . ?
C95 C94 H94 118.8 . . ?
C94 C95 C96 117(2) . . ?
C94 C95 H95 121.5 . . ?
C96 C95 H95 121.5 . . ?
C97 C96 C95 120(2) . . ?
C97 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C96 C97 C98 119(2) . . ?
C96 C97 C99 122(2) . . ?
C98 C97 C99 119.5(19) . . ?
N2 C98 C97 123.3(18) . . ?
N2 C98 H98 118.4 . . ?
C97 C98 H98 118.4 . . ?
C100 C99 C97 130(2) . . ?
C100 C99 S17 109.2(18) . . ?
C97 C99 S17 120.5(16) . . ?
C99 C100 C101 112(2) . . ?
C99 C100 H100 124.1 . . ?
C101 C100 H100 124.1 . . ?
C102 C101 C100 114(3) . . ?
C102 C101 H101 123.0 . . ?
C100 C101 H101 123.0 . . ?
C101 C102 S17 115(3) . . ?
C101 C102 H102 122.5 . . ?
S17 C102 H102 122.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.325
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1012105'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H0 N4 S15 Zn8'
_chemical_formula_weight         2356.98

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   13.0752(5)
_cell_length_b                   25.2259(9)
_cell_length_c                   31.8774(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.401(2)
_cell_angle_gamma                90
_cell_volume                     10448.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.23

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             4624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75633
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.759
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19811
_reflns_number_gt                9785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19811
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31770(7) 0.17323(3) 0.14410(3) 0.0237(2) Uani 1 1 d . . . . .
Zn2 Zn 0.40506(7) 0.21437(3) 0.25588(3) 0.0222(2) Uani 1 1 d . . . . .
Zn3 Zn 0.57432(7) 0.24195(3) 0.16825(3) 0.0245(2) Uani 1 1 d . . . . .
Zn4 Zn 0.33289(7) 0.32033(3) 0.17135(3) 0.0228(2) Uani 1 1 d . . . . .
Zn5 Zn 0.57373(8) 0.39121(4) 0.14442(4) 0.0473(3) Uani 1 1 d . . . . .
Zn6 Zn 0.55511(7) 0.34693(3) 0.25417(3) 0.0278(3) Uani 1 1 d . . . . .
Zn7 Zn 0.69102(7) 0.22305(3) 0.27636(3) 0.0316(3) Uani 1 1 d . . . . .
Zn8 Zn 0.28910(7) 0.33864(3) 0.28299(3) 0.0217(2) Uani 1 1 d . . . . .
S1 S 0.22250(17) 0.10707(8) 0.11122(7) 0.0313(5) Uani 1 1 d . . . . .
S2 S 0.46633(16) 0.20173(7) 0.11424(7) 0.0260(5) Uani 1 1 d . . . . .
S3 S 0.22010(16) 0.25119(7) 0.15260(6) 0.0257(5) Uani 1 1 d . . . . .
S4 S 0.38041(16) 0.13988(7) 0.21355(6) 0.0242(5) Uani 1 1 d . . . . .
S5 S 0.24650(15) 0.24899(7) 0.27299(6) 0.0230(5) Uani 1 1 d . . . . .
S6 S 0.54059(16) 0.21608(7) 0.31075(7) 0.0271(5) Uani 1 1 d . . . . .
S7 S 0.66942(15) 0.17896(7) 0.21103(7) 0.0280(5) Uani 1 1 d . . . . .
S8 S 0.67455(17) 0.31156(8) 0.14753(8) 0.0387(6) Uani 1 1 d . . . . .
S9 S 0.54977(17) 0.42335(8) 0.21388(9) 0.0404(6) Uani 1 1 d . . . . .
S11 S 0.40719(19) 0.36184(7) 0.11690(7) 0.0335(6) Uani 1 1 d . . . . .
S12 S 0.26461(15) 0.38144(7) 0.21704(6) 0.0203(5) Uani 1 1 d . . . . .
S13 S 0.46123(15) 0.34833(7) 0.31244(7) 0.0256(5) Uani 1 1 d . . . . .
S14 S 0.72505(16) 0.31340(7) 0.26388(7) 0.0319(6) Uani 1 1 d . . . . .
S15 S 0.46791(14) 0.28043(7) 0.21408(6) 0.0199(4) Uani 1 1 d . . . . .
N1 N 0.7912(5) 0.1773(3) 0.3147(2) 0.0378(18) Uiso 1 1 d . . . . .
N2 N 0.8658(10) 0.2291(5) 0.4835(4) 0.125(4) Uiso 1 1 d . . . . .
N3 N 0.2114(5) 0.3854(2) 0.3225(2) 0.0245(15) Uiso 1 1 d . . . . .
N4 N 0.3584(6) 0.3864(3) 0.4930(2) 0.049(2) Uiso 1 1 d . . . . .
C1 C 0.2171(7) 0.1200(3) 0.0557(3) 0.034(2) Uiso 1 1 d . . . . .
C2 C 0.3049(8) 0.1149(3) 0.0355(3) 0.047(3) Uiso 1 1 d . . . . .
C3 C 0.2993(8) 0.1209(4) -0.0094(3) 0.058(3) Uiso 1 1 d . . . . .
C4 C 0.1993(8) 0.1307(4) -0.0316(3) 0.055(3) Uiso 1 1 d . . . . .
C5 C 0.1147(8) 0.1359(3) -0.0113(3) 0.048(3) Uiso 1 1 d . . . . .
C6 C 0.1211(7) 0.1303(3) 0.0333(3) 0.038(2) Uiso 1 1 d . . . . .
C7 C 0.5297(6) 0.1423(3) 0.1006(2) 0.0269(19) Uiso 1 1 d . . . . .
C8 C 0.5311(6) 0.0975(3) 0.1258(3) 0.030(2) Uiso 1 1 d . . . . .
C9 C 0.5771(7) 0.0505(3) 0.1120(3) 0.035(2) Uiso 1 1 d . . . . .
C10 C 0.6186(7) 0.0492(3) 0.0736(3) 0.047(3) Uiso 1 1 d . . . . .
C11 C 0.6177(8) 0.0955(4) 0.0486(3) 0.054(3) Uiso 1 1 d . . . . .
C12 C 0.5703(7) 0.1423(3) 0.0622(3) 0.036(2) Uiso 1 1 d . . . . .
C13 C 0.1574(7) 0.2698(3) 0.1017(3) 0.035(2) Uiso 1 1 d . . . . .
C14 C 0.2030(8) 0.2565(4) 0.0643(3) 0.057(3) Uiso 1 1 d . . . . .
C15 C 0.1460(10) 0.2720(4) 0.0244(4) 0.077(4) Uiso 1 1 d . . . . .
C16 C 0.0514(9) 0.2982(4) 0.0247(4) 0.070(3) Uiso 1 1 d . . . . .
C17 C 0.0116(8) 0.3102(4) 0.0615(3) 0.060(3) Uiso 1 1 d . . . . .
C18 C 0.0634(7) 0.2959(3) 0.1016(3) 0.044(2) Uiso 1 1 d . . . . .
C19 C 0.2759(6) 0.1067(3) 0.2352(2) 0.0226(18) Uiso 1 1 d . . . . .
C20 C 0.1762(6) 0.1278(3) 0.2297(2) 0.0275(19) Uiso 1 1 d . . . . .
C21 C 0.0979(7) 0.1017(3) 0.2488(3) 0.040(2) Uiso 1 1 d . . . . .
C22 C 0.1214(7) 0.0552(3) 0.2725(3) 0.043(2) Uiso 1 1 d . . . . .
C23 C 0.2196(7) 0.0349(3) 0.2766(3) 0.038(2) Uiso 1 1 d . . . . .
C24 C 0.3000(6) 0.0603(3) 0.2588(3) 0.028(2) Uiso 1 1 d . . . . .
C25 C 0.2152(6) 0.2224(3) 0.3219(2) 0.0275(19) Uiso 1 1 d . . . . .
C26 C 0.1242(7) 0.2389(3) 0.3357(3) 0.044(2) Uiso 1 1 d . . . . .
C27 C 0.0933(8) 0.2178(4) 0.3741(3) 0.056(3) Uiso 1 1 d . . . . .
C28 C 0.1562(8) 0.1810(4) 0.3966(3) 0.053(3) Uiso 1 1 d . . . . .
C29 C 0.2461(8) 0.1648(4) 0.3827(3) 0.059(3) Uiso 1 1 d . . . . .
C30 C 0.2780(7) 0.1850(3) 0.3439(3) 0.046(3) Uiso 1 1 d . . . . .
C31 C 0.5519(7) 0.1555(3) 0.3396(3) 0.040(2) Uiso 1 1 d . . . . .
C32 C 0.5582(9) 0.1077(4) 0.3183(4) 0.073(3) Uiso 1 1 d . . . . .
C33 C 0.5812(16) 0.0618(7) 0.3424(7) 0.160(7) Uiso 1 1 d . . . . .
C34 C 0.5765(16) 0.0643(7) 0.3876(7) 0.160(7) Uiso 1 1 d . . . . .
C35 C 0.5710(10) 0.1137(5) 0.4082(4) 0.091(4) Uiso 1 1 d . . . . .
C36 C 0.5570(8) 0.1595(4) 0.3830(3) 0.051(3) Uiso 1 1 d . . . . .
C37 C 0.7899(6) 0.1782(3) 0.1894(3) 0.031(2) Uiso 1 1 d . . . . .
C38 C 0.7979(8) 0.1434(4) 0.1551(3) 0.048(3) Uiso 1 1 d . . . . .
C39 C 0.8918(8) 0.1416(4) 0.1372(3) 0.055(3) Uiso 1 1 d . . . . .
C40 C 0.9750(7) 0.1736(3) 0.1527(3) 0.045(2) Uiso 1 1 d . . . . .
C41 C 0.9661(7) 0.2078(3) 0.1870(3) 0.036(2) Uiso 1 1 d . . . . .
C42 C 0.8737(6) 0.2092(3) 0.2048(3) 0.030(2) Uiso 1 1 d . . . . .
C43A C 0.6804(10) 0.2855(4) 0.0892(3) 0.034(5) Uiso 0.5 1 d G . P A 1
C44A C 0.6011(8) 0.2892(4) 0.0565(4) 0.040(5) Uiso 0.5 1 d G . P A 1
C45A C 0.6146(9) 0.2696(5) 0.0167(3) 0.057(6) Uiso 0.5 1 d G . P A 1
C46A C 0.7075(10) 0.2462(5) 0.0097(3) 0.052(5) Uiso 0.5 1 d G . P A 1
C47A C 0.7867(8) 0.2424(5) 0.0424(4) 0.049(7) Uiso 0.5 1 d G . P A 1
C48A C 0.7732(9) 0.2620(5) 0.0822(4) 0.039(5) Uiso 0.5 1 d G . P A 1
C43B C 0.7074(9) 0.2986(4) 0.0996(3) 0.020(4) Uiso 0.5 1 d G . P A 2
C44B C 0.6906(9) 0.3353(3) 0.0671(3) 0.040(5) Uiso 0.5 1 d G . P A 2
C45B C 0.7123(10) 0.3221(4) 0.0267(3) 0.057(6) Uiso 0.5 1 d G . P A 2
C46B C 0.7508(9) 0.2721(5) 0.0188(3) 0.031(4) Uiso 0.5 1 d G . P A 2
C47B C 0.7676(10) 0.2354(3) 0.0514(4) 0.052(7) Uiso 0.5 1 d G . P A 2
C48B C 0.7459(10) 0.2487(4) 0.0918(3) 0.043(5) Uiso 0.5 1 d G . P A 2
C49 C 0.6640(7) 0.4571(3) 0.2361(3) 0.039(2) Uiso 1 1 d . . . B 2
C50 C 0.6528(7) 0.4981(3) 0.2645(3) 0.043(2) Uiso 1 1 d . . . B 2
C51 C 0.7420(8) 0.5257(4) 0.2817(3) 0.050(3) Uiso 1 1 d . . . B 2
C52 C 0.8385(8) 0.5120(4) 0.2695(3) 0.049(3) Uiso 1 1 d . . . B 2
C53 C 0.8497(8) 0.4705(4) 0.2410(3) 0.060(3) Uiso 1 1 d . . . B 2
C54 C 0.7593(8) 0.4427(3) 0.2241(3) 0.049(3) Uiso 1 1 d . . . B 2
S10A S 0.6662(4) 0.46445(16) 0.12774(16) 0.0321(11) Uani 0.5 1 d . . P C 3
C55 C 0.6335(10) 0.4736(5) 0.0727(3) 0.035(5) Uiso 0.5 1 d G . P C 3
C56 C 0.7095(7) 0.4684(5) 0.0458(5) 0.066(6) Uiso 0.5 1 d G . P C 3
C57 C 0.6856(9) 0.4764(6) 0.0027(4) 0.083(8) Uiso 0.5 1 d G . P C 3
C58 C 0.5857(11) 0.4897(5) -0.0135(3) 0.059(6) Uiso 0.5 1 d G . P C 3
C59 C 0.5097(8) 0.4948(5) 0.0135(4) 0.050(5) Uiso 0.5 1 d G . P C 3
C60 C 0.5336(8) 0.4868(5) 0.0566(3) 0.040(5) Uiso 0.5 1 d G . P C 3
S10B S 0.6112(5) 0.45970(19) 0.0996(2) 0.0621(17) Uani 0.5 1 d . . P C 4
C61 C 0.6991(10) 0.4420(6) 0.0639(4) 0.048(5) Uiso 0.5 1 d G . P C 4
C62 C 0.6815(10) 0.4015(6) 0.0344(5) 0.090(8) Uiso 0.5 1 d G . P C 4
C63 C 0.7556(14) 0.3893(5) 0.0078(4) 0.087(8) Uiso 0.5 1 d G . P C 4
C64 C 0.8473(12) 0.4176(7) 0.0108(5) 0.083(8) Uiso 0.5 1 d G . P C 4
C65 C 0.8650(10) 0.4581(6) 0.0403(6) 0.124(11) Uiso 0.5 1 d G . P C 4
C66 C 0.7909(12) 0.4703(5) 0.0668(4) 0.059(6) Uiso 0.5 1 d G . P C 4
C67 C 0.3254(7) 0.4183(3) 0.1044(3) 0.034(2) Uiso 1 1 d . . . . .
C68 C 0.3442(7) 0.4665(3) 0.1249(3) 0.033(2) Uiso 1 1 d . . . . .
C69 C 0.2790(8) 0.5098(3) 0.1135(3) 0.047(3) Uiso 1 1 d . . . . .
C70 C 0.1991(9) 0.5043(4) 0.0837(4) 0.070(3) Uiso 1 1 d . . . . .
C71 C 0.1708(11) 0.4546(5) 0.0629(4) 0.097(4) Uiso 1 1 d . . . . .
C72 C 0.2435(9) 0.4108(4) 0.0741(4) 0.068(3) Uiso 1 1 d . . . . .
C73 C 0.1318(6) 0.3822(3) 0.1975(2) 0.0245(18) Uiso 1 1 d . . . . .
C74 C 0.1028(7) 0.4172(3) 0.1637(3) 0.034(2) Uiso 1 1 d . . . . .
C75 C -0.0006(7) 0.4191(3) 0.1456(3) 0.047(2) Uiso 1 1 d . . . . .
C76 C -0.0741(7) 0.3847(3) 0.1609(3) 0.040(2) Uiso 1 1 d . . . . .
C77 C -0.0447(7) 0.3510(3) 0.1943(3) 0.035(2) Uiso 1 1 d . . . . .
C78 C 0.0585(6) 0.3490(3) 0.2133(3) 0.029(2) Uiso 1 1 d . . . . .
C79 C 0.4668(6) 0.4124(3) 0.3375(2) 0.0219(18) Uiso 1 1 d . . . . .
C80 C 0.4259(6) 0.4578(3) 0.3158(3) 0.0274(19) Uiso 1 1 d . . . . .
C81 C 0.4259(6) 0.5054(3) 0.3385(3) 0.031(2) Uiso 1 1 d . . . . .
C82 C 0.4676(6) 0.5078(3) 0.3809(3) 0.033(2) Uiso 1 1 d . . . . .
C83 C 0.5101(6) 0.4621(3) 0.4012(3) 0.032(2) Uiso 1 1 d . . . . .
C84 C 0.5099(6) 0.4135(3) 0.3784(3) 0.028(2) Uiso 1 1 d . . . . .
C85 C 0.7945(6) 0.3462(3) 0.3078(3) 0.028(2) Uiso 1 1 d . . . . .
C86 C 0.7467(7) 0.3843(3) 0.3316(3) 0.041(2) Uiso 1 1 d . . . . .
C87 C 0.8061(7) 0.4092(3) 0.3655(3) 0.047(3) Uiso 1 1 d . . . . .
C88 C 0.9089(7) 0.3973(3) 0.3755(3) 0.040(2) Uiso 1 1 d . . . . .
C89 C 0.9557(7) 0.3590(3) 0.3517(3) 0.045(2) Uiso 1 1 d . . . . .
C90 C 0.8990(7) 0.3343(3) 0.3171(3) 0.035(2) Uiso 1 1 d . . . . .
C91 C 0.8131(8) 0.1293(4) 0.2998(3) 0.058(3) Uiso 1 1 d . . . . .
C92 C 0.8586(8) 0.0896(4) 0.3272(4) 0.062(3) Uiso 1 1 d . . . . .
C93 C 0.8768(7) 0.0986(3) 0.3687(3) 0.043(2) Uiso 1 1 d . . . . .
C94 C 0.8524(6) 0.1489(3) 0.3857(3) 0.031(2) Uiso 1 1 d . . . . .
C95 C 0.8102(6) 0.1872(3) 0.3571(3) 0.032(2) Uiso 1 1 d . . . . .
C96 C 0.7864(6) 0.2389(3) 0.3716(3) 0.031(2) Uiso 1 1 d . . . . .
C97 C 0.8071(8) 0.2515(4) 0.4118(3) 0.052(3) Uiso 1 1 d . . . . .
C98 C 0.8510(9) 0.2134(4) 0.4420(4) 0.066(3) Uiso 1 1 d . . . . .
C99 C 0.8717(7) 0.1610(3) 0.4293(3) 0.043(2) Uiso 1 1 d . . . . .
C100 C 0.9084(8) 0.1238(4) 0.4605(4) 0.060(3) Uiso 1 1 d . . . . .
C101 C 0.9204(12) 0.1386(6) 0.5020(5) 0.107(5) Uiso 1 1 d . . . . .
C102 C 0.9216(16) 0.1949(8) 0.5148(6) 0.159(7) Uiso 1 1 d . . . . .
C103 C 0.1605(6) 0.4267(3) 0.3036(3) 0.031(2) Uiso 1 1 d . . . . .
C104 C 0.1358(7) 0.4724(3) 0.3265(3) 0.034(2) Uiso 1 1 d . . . . .
C105 C 0.1699(7) 0.4761(3) 0.3691(3) 0.037(2) Uiso 1 1 d . . . . .
C106 C 0.2244(6) 0.4326(3) 0.3886(3) 0.029(2) Uiso 1 1 d . . . . .
C107 C 0.2396(6) 0.3865(3) 0.3649(2) 0.0236(18) Uiso 1 1 d . . . . .
C108 C 0.2873(6) 0.3396(3) 0.3854(3) 0.030(2) Uiso 1 1 d . . . . .
C109 C 0.3212(7) 0.3402(3) 0.4268(3) 0.039(2) Uiso 1 1 d . . . . .
C110 C 0.3144(7) 0.3879(3) 0.4513(3) 0.038(2) Uiso 1 1 d . . . . .
C111 C 0.2661(6) 0.4334(3) 0.4334(3) 0.030(2) Uiso 1 1 d . . . . .
C112 C 0.2646(7) 0.4811(3) 0.4579(3) 0.046(3) Uiso 1 1 d . . . . .
C113 C 0.3113(8) 0.4798(4) 0.4991(3) 0.053(3) Uiso 1 1 d . . . . .
C114 C 0.3561(8) 0.4330(4) 0.5147(3) 0.055(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S1 2.268(2) . ?
Zn1 S2 2.369(2) . ?
Zn1 S3 2.376(2) . ?
Zn1 S4 2.424(2) . ?
Zn2 S4 2.315(2) . ?
Zn2 S15 2.339(2) . ?
Zn2 S6 2.347(2) . ?
Zn2 S5 2.369(2) . ?
Zn3 S8 2.330(2) . ?
Zn3 S2 2.333(2) . ?
Zn3 S15 2.338(2) . ?
Zn3 S7 2.357(2) . ?
Zn4 S3 2.319(2) . ?
Zn4 S11 2.330(2) . ?
Zn4 S15 2.334(2) . ?
Zn4 S12 2.363(2) . ?
Zn5 S10A 2.303(4) . ?
Zn5 S10B 2.329(6) . ?
Zn5 S11 2.374(3) . ?
Zn5 S8 2.399(2) . ?
Zn5 S9 2.411(3) . ?
Zn6 S9 2.313(2) . ?
Zn6 S15 2.329(2) . ?
Zn6 S13 2.338(2) . ?
Zn6 S14 2.365(2) . ?
Zn7 N1 2.044(7) . ?
Zn7 S7 2.350(2) . ?
Zn7 S6 2.363(2) . ?
Zn7 S14 2.364(2) . ?
Zn8 N3 2.072(6) . ?
Zn8 S5 2.3425(19) . ?
Zn8 S13 2.353(2) . ?
Zn8 S12 2.353(2) . ?
S1 C1 1.793(9) . ?
S2 C7 1.791(8) . ?
S3 C13 1.796(9) . ?
S4 C19 1.803(8) . ?
S5 C25 1.787(8) . ?
S6 C31 1.781(9) . ?
S7 C37 1.790(9) . ?
S8 C43B 1.664(9) . ?
S8 C43A 1.982(9) . ?
S9 C49 1.794(9) . ?
S11 C67 1.799(8) . ?
S12 C73 1.779(8) . ?
S13 C79 1.801(7) . ?
S14 C85 1.786(8) . ?
N1 C91 1.343(11) . ?
N1 C95 1.370(10) . ?
N2 C98 1.371(15) . ?
N2 C102 1.45(2) . ?
N3 C103 1.341(9) . ?
N3 C107 1.360(9) . ?
N4 C114 1.364(11) . ?
N4 C110 1.389(11) . ?
C1 C2 1.384(12) . ?
C1 C6 1.397(11) . ?
C2 C3 1.433(13) . ?
C3 C4 1.436(13) . ?
C4 C5 1.350(13) . ?
C5 C6 1.422(12) . ?
C7 C8 1.385(10) . ?
C7 C12 1.387(11) . ?
C8 C9 1.422(11) . ?
C9 C10 1.394(12) . ?
C10 C11 1.412(12) . ?
C11 C12 1.424(12) . ?
C13 C18 1.394(12) . ?
C13 C14 1.431(13) . ?
C14 C15 1.456(14) . ?
C15 C16 1.403(15) . ?
C16 C17 1.368(14) . ?
C17 C18 1.426(13) . ?
C19 C20 1.400(10) . ?
C19 C24 1.408(10) . ?
C20 C21 1.411(11) . ?
C21 C22 1.410(11) . ?
C22 C23 1.376(12) . ?
C23 C24 1.403(11) . ?
C25 C26 1.377(11) . ?
C25 C30 1.389(11) . ?
C26 C27 1.433(13) . ?
C27 C28 1.386(13) . ?
C28 C29 1.363(14) . ?
C29 C30 1.442(13) . ?
C31 C36 1.380(12) . ?
C31 C32 1.392(13) . ?
C32 C33 1.404(19) . ?
C33 C34 1.45(2) . ?
C34 C35 1.42(2) . ?
C35 C36 1.406(14) . ?
C37 C42 1.390(11) . ?
C37 C38 1.413(12) . ?
C38 C39 1.411(13) . ?
C39 C40 1.400(13) . ?
C40 C41 1.410(12) . ?
C41 C42 1.391(11) . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C44B C45B 1.3900 . ?
C45B C46B 1.3900 . ?
C46B C47B 1.3900 . ?
C47B C48B 1.3900 . ?
C49 C54 1.392(12) . ?
C49 C50 1.394(12) . ?
C50 C51 1.416(13) . ?
C51 C52 1.405(13) . ?
C52 C53 1.403(13) . ?
C53 C54 1.428(13) . ?
S10A C55 1.773(10) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.31(3) 3_665 ?
C58 C59 1.3900 . ?
C59 C59 0.91(2) 3_665 ?
C59 C58 1.31(2) 3_665 ?
C59 C60 1.3900 . ?
S10B C61 1.763(12) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67 C72 1.373(13) . ?
C67 C68 1.389(11) . ?
C68 C69 1.406(11) . ?
C69 C70 1.339(13) . ?
C70 C71 1.448(15) . ?
C71 C72 1.474(15) . ?
C73 C78 1.407(11) . ?
C73 C74 1.410(11) . ?
C74 C75 1.411(12) . ?
C75 C76 1.421(12) . ?
C76 C77 1.384(11) . ?
C77 C78 1.417(11) . ?
C79 C84 1.362(10) . ?
C79 C80 1.411(10) . ?
C80 C81 1.403(10) . ?
C81 C82 1.400(11) . ?
C82 C83 1.407(11) . ?
C83 C84 1.424(10) . ?
C85 C90 1.398(11) . ?
C85 C86 1.414(11) . ?
C86 C87 1.406(12) . ?
C87 C88 1.380(12) . ?
C88 C89 1.410(12) . ?
C89 C90 1.404(12) . ?
C91 C92 1.416(13) . ?
C92 C93 1.339(13) . ?
C93 C94 1.428(11) . ?
C94 C95 1.400(11) . ?
C94 C99 1.418(11) . ?
C95 C96 1.432(10) . ?
C96 C97 1.318(12) . ?
C97 C98 1.434(13) . ?
C98 C99 1.418(13) . ?
C99 C100 1.413(13) . ?
C100 C101 1.365(16) . ?
C101 C102 1.48(2) . ?
C103 C104 1.422(11) . ?
C104 C105 1.386(11) . ?
C105 C106 1.414(11) . ?
C106 C107 1.415(10) . ?
C106 C111 1.470(11) . ?
C107 C108 1.458(10) . ?
C108 C109 1.343(11) . ?
C109 C110 1.443(11) . ?
C110 C111 1.399(11) . ?
C111 C112 1.437(11) . ?
C112 C113 1.387(13) . ?
C113 C114 1.386(12) . ?

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
S1 Zn1 S2 118.06(8) . . ?
S1 Zn1 S3 112.81(8) . . ?
S2 Zn1 S3 105.65(7) . . ?
S1 Zn1 S4 106.20(8) . . ?
S2 Zn1 S4 105.25(8) . . ?
S3 Zn1 S4 108.31(7) . . ?
S4 Zn2 S15 106.33(8) . . ?
S4 Zn2 S6 119.59(8) . . ?
S15 Zn2 S6 97.32(7) . . ?
S4 Zn2 S5 111.40(8) . . ?
S15 Zn2 S5 103.92(7) . . ?
S6 Zn2 S5 115.41(8) . . ?
S8 Zn3 S2 115.58(9) . . ?
S8 Zn3 S15 104.88(8) . . ?
S2 Zn3 S15 106.75(8) . . ?
S8 Zn3 S7 113.26(8) . . ?
S2 Zn3 S7 111.76(7) . . ?
S15 Zn3 S7 103.34(8) . . ?
S3 Zn4 S11 116.87(8) . . ?
S3 Zn4 S15 104.13(7) . . ?
S11 Zn4 S15 106.11(8) . . ?
S3 Zn4 S12 112.11(8) . . ?
S11 Zn4 S12 112.55(7) . . ?
S15 Zn4 S12 103.58(7) . . ?
S10A Zn5 S11 130.46(14) . . ?
S10B Zn5 S11 104.6(2) . . ?
S10A Zn5 S8 112.41(14) . . ?
S10B Zn5 S8 119.64(16) . . ?
S11 Zn5 S8 103.36(8) . . ?
S10A Zn5 S9 93.88(14) . . ?
S10B Zn5 S9 111.83(17) . . ?
S11 Zn5 S9 103.68(8) . . ?
S8 Zn5 S9 111.76(9) . . ?
S9 Zn6 S15 108.23(9) . . ?
S9 Zn6 S13 116.26(8) . . ?
S15 Zn6 S13 100.29(7) . . ?
S9 Zn6 S14 109.91(8) . . ?
S15 Zn6 S14 102.10(7) . . ?
S13 Zn6 S14 118.05(9) . . ?
N1 Zn7 S7 105.5(2) . . ?
N1 Zn7 S6 101.1(2) . . ?
S7 Zn7 S6 110.61(8) . . ?
N1 Zn7 S14 121.6(2) . . ?
S7 Zn7 S14 108.28(8) . . ?
S6 Zn7 S14 109.38(8) . . ?
N3 Zn8 S5 120.49(17) . . ?
N3 Zn8 S13 102.13(18) . . ?
S5 Zn8 S13 110.91(7) . . ?
N3 Zn8 S12 104.74(17) . . ?
S5 Zn8 S12 108.34(7) . . ?
S13 Zn8 S12 109.74(8) . . ?
C1 S1 Zn1 106.4(3) . . ?
C7 S2 Zn3 106.6(3) . . ?
C7 S2 Zn1 105.4(3) . . ?
Zn3 S2 Zn1 106.96(9) . . ?
C13 S3 Zn4 104.4(3) . . ?
C13 S3 Zn1 108.1(3) . . ?
Zn4 S3 Zn1 108.52(9) . . ?
C19 S4 Zn2 102.4(2) . . ?
C19 S4 Zn1 108.5(2) . . ?
Zn2 S4 Zn1 105.17(8) . . ?
C25 S5 Zn8 108.5(3) . . ?
C25 S5 Zn2 110.8(3) . . ?
Zn8 S5 Zn2 100.74(8) . . ?
C31 S6 Zn2 112.4(3) . . ?
C31 S6 Zn7 106.2(3) . . ?
Zn2 S6 Zn7 104.71(9) . . ?
C37 S7 Zn7 108.8(3) . . ?
C37 S7 Zn3 102.3(3) . . ?
Zn7 S7 Zn3 101.37(8) . . ?
C43B S8 Zn3 108.8(4) . . ?
C43A S8 Zn3 95.6(4) . . ?
C43B S8 Zn5 108.9(4) . . ?
C43A S8 Zn5 108.5(4) . . ?
Zn3 S8 Zn5 108.61(9) . . ?
C49 S9 Zn6 101.8(3) . . ?
C49 S9 Zn5 109.5(3) . . ?
Zn6 S9 Zn5 103.34(8) . . ?
C67 S11 Zn4 103.5(3) . . ?
C67 S11 Zn5 109.4(3) . . ?
Zn4 S11 Zn5 107.84(9) . . ?
C73 S12 Zn8 110.4(3) . . ?
C73 S12 Zn4 102.2(3) . . ?
Zn8 S12 Zn4 103.19(7) . . ?
C79 S13 Zn6 111.5(3) . . ?
C79 S13 Zn8 105.0(3) . . ?
Zn6 S13 Zn8 104.19(9) . . ?
C85 S14 Zn7 113.8(3) . . ?
C85 S14 Zn6 109.0(3) . . ?
Zn7 S14 Zn6 100.08(8) . . ?
Zn6 S15 Zn4 107.57(7) . . ?
Zn6 S15 Zn3 110.67(8) . . ?
Zn4 S15 Zn3 106.17(8) . . ?
Zn6 S15 Zn2 112.46(9) . . ?
Zn4 S15 Zn2 110.41(8) . . ?
Zn3 S15 Zn2 109.36(7) . . ?
C91 N1 C95 119.3(8) . . ?
C91 N1 Zn7 116.5(6) . . ?
C95 N1 Zn7 121.4(5) . . ?
C98 N2 C102 119.9(14) . . ?
C103 N3 C107 119.8(6) . . ?
C103 N3 Zn8 114.9(5) . . ?
C107 N3 Zn8 121.2(5) . . ?
C114 N4 C110 115.6(8) . . ?
C2 C1 C6 121.5(8) . . ?
C2 C1 S1 120.0(7) . . ?
C6 C1 S1 118.2(7) . . ?
C1 C2 C3 120.2(9) . . ?
C2 C3 C4 116.9(10) . . ?
C5 C4 C3 122.1(10) . . ?
C4 C5 C6 120.6(9) . . ?
C1 C6 C5 118.7(9) . . ?
C8 C7 C12 122.1(7) . . ?
C8 C7 S2 121.2(6) . . ?
C12 C7 S2 116.6(6) . . ?
C7 C8 C9 118.6(8) . . ?
C10 C9 C8 120.7(8) . . ?
C9 C10 C11 119.8(9) . . ?
C10 C11 C12 119.4(9) . . ?
C7 C12 C11 119.4(8) . . ?
C18 C13 C14 123.9(9) . . ?
C18 C13 S3 116.1(7) . . ?
C14 C13 S3 120.0(7) . . ?
C13 C14 C15 116.4(9) . . ?
C16 C15 C14 119.1(11) . . ?
C17 C16 C15 122.0(11) . . ?
C16 C17 C18 121.6(10) . . ?
C13 C18 C17 116.9(9) . . ?
C20 C19 C24 122.1(7) . . ?
C20 C19 S4 120.7(6) . . ?
C24 C19 S4 117.2(6) . . ?
C19 C20 C21 118.7(7) . . ?
C20 C21 C22 119.6(8) . . ?
C23 C22 C21 120.4(9) . . ?
C22 C23 C24 121.6(8) . . ?
C23 C24 C19 117.6(7) . . ?
C26 C25 C30 121.9(8) . . ?
C26 C25 S5 117.1(6) . . ?
C30 C25 S5 120.9(7) . . ?
C25 C26 C27 119.7(8) . . ?
C28 C27 C26 118.9(10) . . ?
C29 C28 C27 121.0(10) . . ?
C28 C29 C30 121.0(10) . . ?
C25 C30 C29 117.4(9) . . ?
C36 C31 C32 123.6(9) . . ?
C36 C31 S6 116.6(7) . . ?
C32 C31 S6 119.8(8) . . ?
C31 C32 C33 117.9(13) . . ?
C32 C33 C34 118.6(17) . . ?
C35 C34 C33 120.5(18) . . ?
C36 C35 C34 118.0(14) . . ?
C31 C36 C35 120.1(10) . . ?
C42 C37 C38 120.0(8) . . ?
C42 C37 S7 123.4(6) . . ?
C38 C37 S7 116.6(7) . . ?
C39 C38 C37 118.4(9) . . ?
C40 C39 C38 121.1(9) . . ?
C39 C40 C41 119.9(9) . . ?
C42 C41 C40 118.9(8) . . ?
C37 C42 C41 121.9(8) . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A S8 125.3(7) . . ?
C48A C43A S8 114.7(7) . . ?
C43A C44A C45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B S8 121.3(7) . . ?
C48B C43B S8 118.6(7) . . ?
C43B C44B C45B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C54 C49 C50 122.3(8) . . ?
C54 C49 S9 120.0(7) . . ?
C50 C49 S9 117.7(7) . . ?
C49 C50 C51 118.4(9) . . ?
C52 C51 C50 119.8(9) . . ?
C53 C52 C51 121.7(9) . . ?
C52 C53 C54 118.0(10) . . ?
C49 C54 C53 119.8(9) . . ?
C55 S10A Zn5 104.9(5) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 S10A 119.2(8) . . ?
C60 C55 S10A 120.8(8) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 158.2(12) 3_665 . ?
C59 C58 C59 39.1(11) 3_665 . ?
C57 C58 C59 120.0 . . ?
C59 C59 C58 75.4(11) 3_665 3_665 ?
C59 C59 C58 66(2) 3_665 . ?
C58 C59 C58 140.9(17) 3_665 . ?
C59 C59 C60 171(2) 3_665 . ?
C58 C59 C60 98.8(17) 3_665 . ?
C58 C59 C60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C61 S10B Zn5 113.9(5) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 S10B 123.5(10) . . ?
C66 C61 S10B 116.5(10) . . ?
C61 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C72 C67 C68 122.3(8) . . ?
C72 C67 S11 116.4(7) . . ?
C68 C67 S11 121.3(6) . . ?
C67 C68 C69 119.2(8) . . ?
C70 C69 C68 120.4(9) . . ?
C69 C70 C71 123.6(11) . . ?
C70 C71 C72 114.4(12) . . ?
C67 C72 C71 119.9(10) . . ?
C78 C73 C74 120.6(7) . . ?
C78 C73 S12 123.1(6) . . ?
C74 C73 S12 116.3(6) . . ?
C73 C74 C75 119.9(8) . . ?
C74 C75 C76 119.5(8) . . ?
C77 C76 C75 119.9(8) . . ?
C76 C77 C78 121.4(8) . . ?
C73 C78 C77 118.7(7) . . ?
C84 C79 C80 123.1(7) . . ?
C84 C79 S13 115.8(5) . . ?
C80 C79 S13 121.1(6) . . ?
C81 C80 C79 117.6(7) . . ?
C82 C81 C80 120.8(7) . . ?
C81 C82 C83 120.0(7) . . ?
C82 C83 C84 119.4(8) . . ?
C79 C84 C83 119.0(7) . . ?
C90 C85 C86 120.9(8) . . ?
C90 C85 S14 117.8(6) . . ?
C86 C85 S14 121.3(6) . . ?
C87 C86 C85 118.5(8) . . ?
C88 C87 C86 121.4(9) . . ?
C87 C88 C89 119.7(8) . . ?
C90 C89 C88 120.3(9) . . ?
C85 C90 C89 119.2(8) . . ?
N1 C91 C92 120.8(10) . . ?
C93 C92 C91 120.3(10) . . ?
C92 C93 C94 120.3(9) . . ?
C95 C94 C99 120.3(7) . . ?
C95 C94 C93 117.0(8) . . ?
C99 C94 C93 122.7(8) . . ?
N1 C95 C94 122.3(7) . . ?
N1 C95 C96 117.6(7) . . ?
C94 C95 C96 120.2(8) . . ?
C97 C96 C95 120.4(8) . . ?
C96 C97 C98 121.0(9) . . ?
N2 C98 C99 122.2(11) . . ?
N2 C98 C97 117.2(11) . . ?
C99 C98 C97 120.5(10) . . ?
C100 C99 C98 118.6(9) . . ?
C100 C99 C94 123.8(8) . . ?
C98 C99 C94 117.6(9) . . ?
C101 C100 C99 119.5(11) . . ?
C100 C101 C102 121.9(14) . . ?
N2 C102 C101 112.9(16) . . ?
N3 C103 C104 121.9(7) . . ?
C105 C104 C103 119.5(7) . . ?
C104 C105 C106 118.0(7) . . ?
C105 C106 C107 119.8(7) . . ?
C105 C106 C111 122.0(7) . . ?
C107 C106 C111 118.1(7) . . ?
N3 C107 C106 120.6(7) . . ?
N3 C107 C108 119.0(7) . . ?
C106 C107 C108 120.3(7) . . ?
C109 C108 C107 120.6(7) . . ?
C108 C109 C110 120.5(8) . . ?
N4 C110 C111 122.1(8) . . ?
N4 C110 C109 116.9(7) . . ?
C111 C110 C109 121.0(8) . . ?
C110 C111 C112 119.9(8) . . ?
C110 C111 C106 119.1(7) . . ?
C112 C111 C106 120.8(7) . . ?
C113 C112 C111 117.6(8) . . ?
C114 C113 C112 118.8(9) . . ?
N4 C114 C113 125.8(10) . . ?

_refine_diff_density_max         1.903
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.152

_shelxl_version_number           2014-3


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1012106'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C191 H0 N8 S32 Zn16'
_chemical_formula_weight         4477.83

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   53.269(3)
_cell_length_b                   13.3807(3)
_cell_length_c                   38.045(2)
_cell_angle_alpha                90
_cell_angle_beta                 133.037(9)
_cell_angle_gamma                90
_cell_volume                     19820(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.98

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             8776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83407
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19462
_reflns_number_gt                14148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1310P)²+620.2119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19462
_refine_ls_number_parameters     517
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2762
_refine_ls_wR_factor_gt          0.2469
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07507(2) 0.88347(7) 0.96850(3) 0.0463(2) Uani 1 1 d . . . . .
Zn2 Zn 0.15007(2) 1.02526(5) 1.08150(2) 0.02857(17) Uani 1 1 d . . . . .
Zn3 Zn 0.14850(2) 0.97235(5) 0.98131(2) 0.02661(17) Uani 1 1 d . . . . .
Zn4 Zn 0.08542(2) 1.16010(6) 0.96224(2) 0.02685(17) Uani 1 1 d . . . . .
Zn5 Zn 0.23615(2) 1.00637(7) 1.12156(3) 0.0506(2) Uani 1 1 d . . . . .
Zn6 Zn 0.18135(2) 1.22523(5) 1.04785(2) 0.02152(15) Uani 1 1 d . . . . .
Zn7 Zn 0.12680(2) 1.20910(5) 0.91765(2) 0.02426(16) Uani 1 1 d . . . . .
Zn8 Zn 0.13062(2) 1.28953(6) 1.07515(2) 0.02813(17) Uani 1 1 d . . . . .
S1 S 0.03923(7) 0.7527(2) 0.94189(16) 0.141(2) Uani 1 1 d . . . . .
S2 S 0.09528(4) 0.89472(13) 0.92906(5) 0.0385(4) Uani 1 1 d . . . . .
S3 S 0.05197(3) 1.04469(14) 0.96005(5) 0.0372(4) Uani 1 1 d . . . . .
S4 S 0.12647(4) 0.86682(14) 1.05218(6) 0.0465(5) Uani 1 1 d . . . . .
S5 S 0.11907(3) 1.13343(13) 1.08905(4) 0.0339(4) Uani 1 1 d . . . . .
S6 S 0.20838(3) 1.04112(13) 1.14905(5) 0.0333(4) Uani 1 1 d . . . . .
S7 S 0.19580(7) 0.8876(2) 1.04992(9) 0.0838(9) Uani 1 1 d . . . . .
S8 S 0.16069(3) 1.06666(12) 0.94152(4) 0.0255(3) Uani 1 1 d . . . . .
S9 S 0.07278(3) 1.17254(13) 0.88993(4) 0.0303(4) Uani 1 1 d . . . . .
S10 S 0.09171(4) 1.32125(13) 0.99267(4) 0.0319(4) Uani 1 1 d . . . . .
S11 S 0.23307(3) 1.14861(12) 1.08132(4) 0.0292(4) Uani 1 1 d . . . . .
S12 S 0.28646(5) 0.94000(18) 1.18762(6) 0.0562(6) Uani 1 1 d . . . . .
S13 S 0.15570(3) 1.32618(11) 0.98014(4) 0.0224(3) Uani 1 1 d . . . . .
S14 S 0.18640(3) 1.30898(11) 1.10701(4) 0.0253(3) Uani 1 1 d . . . . .
S15 S 0.14160(3) 1.09720(11) 1.01780(4) 0.0229(3) Uani 1 1 d . . . . .
S16 S 0.13344(3) 1.60185(13) 1.24036(4) 0.0334(4) Uani 1 1 d . . . . .
N1 N 0.11956(11) 1.2659(4) 0.86124(14) 0.0311(13) Uani 1 1 d . . . . .
N2 N 0.12362(11) 1.3819(4) 1.11071(15) 0.0345(14) Uani 1 1 d . . . . .
N3 N 0.07954(15) 1.4982(8) 1.1852(2) 0.123(3) Uani 1 1 d . . . . .
N4 N 0.07874(16) 1.4609(8) 0.7168(2) 0.122(3) Uani 1 1 d . . . . .
C1 C 0.01136(18) 0.7916(6) 0.9445(2) 0.113(5) Uiso 1 1 d G . . A 1
C2 C -0.02342(19) 0.7704(9) 0.9077(3) 0.170(8) Uiso 1 1 d G . . A 1
C3 C -0.0468(2) 0.8070(11) 0.9098(5) 0.186(9) Uiso 1 1 d G . . A 1
C4 C -0.0354(3) 0.8650(10) 0.9487(6) 0.174(8) Uiso 1 1 d G . . A 1
C5 C -0.0006(4) 0.8862(9) 0.9855(4) 0.125(5) Uiso 1 1 d G . . A 1
C6 C 0.0228(2) 0.8495(8) 0.9834(3) 0.111(5) Uiso 1 1 d G . . A 1
C7A C 0.09963(15) 0.7726(6) 0.9183(2) 0.028(3) Uiso 0.5 1 d DG . P B 3
C8A C 0.1177(2) 0.7063(7) 0.9568(2) 0.039(3) Uiso 0.5 1 d DG . P B 3
C9A C 0.1195(3) 0.6058(6) 0.9496(4) 0.048(4) Uiso 0.5 1 d DG . P B 3
C10A C 0.1033(4) 0.5715(6) 0.9038(5) 0.076(6) Uiso 0.5 1 d DG . P B 3
C11A C 0.0853(4) 0.6377(8) 0.8654(4) 0.094(8) Uiso 0.5 1 d DG . P B 3
C12A C 0.0834(3) 0.7383(7) 0.8726(2) 0.063(5) Uiso 0.5 1 d DG . P B 3
C7B C 0.10832(17) 0.7661(6) 0.9295(2) 0.037(3) Uiso 0.5 1 d G . P B 4
C8B C 0.1062(3) 0.6821(8) 0.9489(4) 0.057(4) Uiso 0.5 1 d G . P B 4
C9B C 0.1137(3) 0.5882(7) 0.9424(5) 0.086(7) Uiso 0.5 1 d G . P B 4
C10B C 0.1232(4) 0.5782(7) 0.9164(5) 0.056(4) Uiso 0.5 1 d G . P B 4
C11B C 0.1252(4) 0.6622(9) 0.8970(5) 0.079(6) Uiso 0.5 1 d G . P B 4
C12B C 0.1178(3) 0.7561(8) 0.9035(4) 0.073(6) Uiso 0.5 1 d G . P B 4
C13 C 0.01203(13) 1.0525(5) 0.90291(18) 0.055(2) Uiso 1 1 d DG . . C 5
C14 C 0.0056(2) 0.9969(7) 0.8666(3) 0.113(5) Uiso 1 1 d DG . . C 5
C15 C -0.0274(2) 0.9930(8) 0.8212(2) 0.138(6) Uiso 1 1 d DG . . C 5
C16 C -0.05401(16) 1.0446(10) 0.8122(2) 0.101(4) Uiso 1 1 d DG . . C 5
C17 C -0.04754(17) 1.1001(11) 0.8485(3) 0.266(15) Uiso 1 1 d DG . . C 5
C18 C -0.0145(2) 1.1041(8) 0.8939(3) 0.183(9) Uiso 1 1 d DG . . C 5
C19 C 0.11552(11) 0.8088(4) 1.08053(16) 0.073(3) Uiso 1 1 d G . . D 6
C20 C 0.12351(17) 0.8529(5) 1.1202(2) 0.091(4) Uiso 1 1 d G . . D 6
C21 C 0.1137(2) 0.8070(7) 1.1421(3) 0.093(4) Uiso 1 1 d G . . D 6
C22 C 0.0959(2) 0.7170(7) 1.1242(3) 0.114(5) Uiso 1 1 d G . . D 6
C23 C 0.0879(2) 0.6728(5) 1.0845(3) 0.092(4) Uiso 1 1 d G . . D 6
C24 C 0.09774(16) 0.7187(5) 1.0627(2) 0.079(3) Uiso 1 1 d G . . D 6
C25 C 0.14023(8) 1.1326(3) 1.15162(11) 0.0408(17) Uiso 1 1 d G . . E 6
C26 C 0.17104(10) 1.1823(4) 1.18699(14) 0.0491(19) Uiso 1 1 d G . . E 6
C27 C 0.18547(12) 1.1829(5) 1.23420(13) 0.058(2) Uiso 1 1 d G . . E 6
C28 C 0.16910(16) 1.1338(5) 1.24604(14) 0.064(2) Uiso 1 1 d G . . E 6
C29 C 0.13829(16) 1.0841(6) 1.2107(2) 0.083(3) Uiso 1 1 d G . . E 6
C30 C 0.12385(11) 1.0835(4) 1.16346(17) 0.068(3) Uiso 1 1 d G . . E 6
C31 C 0.21937(7) 0.9357(3) 1.18613(10) 0.0324(14) Uiso 1 1 d G . . F 6
C32 C 0.23446(11) 0.9527(3) 1.23311(12) 0.0475(19) Uiso 1 1 d G . . F 6
C33 C 0.24441(15) 0.8725(4) 1.26348(13) 0.061(2) Uiso 1 1 d G . . F 6
C34 C 0.23926(16) 0.7752(3) 1.24686(18) 0.054(2) Uiso 1 1 d G . . F 6
C35 C 0.22417(15) 0.7582(3) 1.19987(19) 0.058(2) Uiso 1 1 d G . . F 6
C36 C 0.21423(11) 0.8384(3) 1.16951(13) 0.0493(19) Uiso 1 1 d G . . F 6
C37 C 0.21578(13) 0.8312(5) 1.03355(18) 0.111(5) Uiso 1 1 d G . . G 6
C38 C 0.25076(13) 0.8138(7) 1.07102(19) 0.091(4) Uiso 1 1 d G . . G 6
C39 C 0.26973(15) 0.7744(8) 1.0615(3) 0.128(6) Uiso 1 1 d G . . G 6
C40 C 0.2537(2) 0.7523(8) 1.0145(3) 0.037(3) Uiso 0.5 1 d G . P G 6
C41 C 0.2187(2) 0.7696(8) 0.9770(3) 0.109(5) Uiso 1 1 d G . . G 6
C42 C 0.19978(15) 0.8091(6) 0.98654(17) 0.089(4) Uiso 1 1 d G . . G 6
C43 C 0.14127(7) 0.9995(3) 0.88740(9) 0.0264(13) Uiso 1 1 d G . . H 6
C44 C 0.16253(8) 0.9464(3) 0.88506(14) 0.0403(16) Uiso 1 1 d G . . H 6
C45 C 0.14860(13) 0.8966(4) 0.84304(17) 0.055(2) Uiso 1 1 d G . . H 6
C46 C 0.11341(13) 0.8998(4) 0.80336(14) 0.050(2) Uiso 1 1 d G . . H 6
C47 C 0.09215(9) 0.9529(4) 0.80569(11) 0.055(2) Uiso 1 1 d G . . H 6
C48 C 0.10608(7) 1.0028(3) 0.84771(11) 0.0467(18) Uiso 1 1 d G . . H 6
C49A C 0.04489(13) 1.2812(5) 0.86858(18) 0.028(3) Uiso 0.5 1 d G . P I 7
C50A C 0.05668(17) 1.3780(5) 0.8744(3) 0.037(3) Uiso 0.5 1 d G . P I 7
C51A C 0.0345(3) 1.4585(5) 0.8574(4) 0.053(4) Uiso 0.5 1 d G . P I 7
C52A C 0.0005(2) 1.4421(6) 0.8345(4) 0.053(4) Uiso 0.5 1 d G . P I 7
C53A C -0.01130(16) 1.3453(7) 0.8286(4) 0.047(4) Uiso 0.5 1 d G . P I 7
C54A C 0.01090(14) 1.2648(6) 0.8457(3) 0.033(3) Uiso 0.5 1 d G . P I 7
C49B C 0.04709(16) 1.2679(6) 0.8492(2) 0.044(4) Uiso 0.5 1 d G . P I 8
C50B C 0.0458(2) 1.3589(7) 0.8655(3) 0.047(4) Uiso 0.5 1 d G . P I 8
C51B C 0.0258(3) 1.4364(6) 0.8332(4) 0.063(5) Uiso 0.5 1 d G . P I 8
C52B C 0.0071(3) 1.4229(8) 0.7846(4) 0.069(5) Uiso 0.5 1 d G . P I 8
C53B C 0.0085(3) 1.3319(9) 0.7683(2) 0.056(4) Uiso 0.5 1 d G . P I 8
C54B C 0.0284(2) 1.2544(7) 0.8006(2) 0.052(4) Uiso 0.5 1 d G . P I 8
C55A C 0.05426(12) 1.3651(5) 0.97412(18) 0.024(3) Uiso 0.5 1 d G . P J 9
C56A C 0.03409(18) 1.3021(5) 0.9753(3) 0.026(3) Uiso 0.5 1 d G . P J 9
C57A C 0.00322(19) 1.3364(7) 0.9596(4) 0.037(3) Uiso 0.5 1 d G . P J 9
C58A C -0.0075(2) 1.4337(8) 0.9427(4) 0.062(5) Uiso 0.5 1 d G . P J 9
C59A C 0.0127(2) 1.4967(6) 0.9416(4) 0.059(5) Uiso 0.5 1 d G . P J 9
C60A C 0.0435(2) 1.4624(5) 0.9573(3) 0.041(3) Uiso 0.5 1 d G . P J 9
C55B C 0.05190(18) 1.3521(7) 0.9811(2) 0.044(4) Uiso 0.5 1 d G . P J 10
C56B C 0.0327(3) 1.2855(7) 0.9828(4) 0.049(4) Uiso 0.5 1 d G . P J 10
C57B C 0.0068(3) 1.3209(11) 0.9800(5) 0.070(5) Uiso 0.5 1 d G . P J 10
C58B C 0.0002(3) 1.4228(12) 0.9756(6) 0.107(9) Uiso 0.5 1 d G . P J 10
C59B C 0.0194(4) 1.4894(8) 0.9739(6) 0.092(7) Uiso 0.5 1 d G . P J 10
C60B C 0.0453(3) 1.4540(7) 0.9767(5) 0.065(5) Uiso 0.5 1 d G . P J 10
C61 C 0.26488(7) 1.2371(3) 1.12497(10) 0.0350(15) Uiso 1 1 d G . . K 10
C62 C 0.27363(11) 1.3126(3) 1.10988(13) 0.0413(17) Uiso 1 1 d G . . K 10
C63 C 0.29784(14) 1.3841(4) 1.1425(2) 0.061(2) Uiso 1 1 d G . . K 10
C64 C 0.31331(14) 1.3800(4) 1.19014(18) 0.066(3) Uiso 1 1 d G . . K 10
C65 C 0.30456(13) 1.3045(4) 1.20523(12) 0.063(2) Uiso 1 1 d G . . K 10
C66 C 0.28035(11) 1.2331(3) 1.17264(12) 0.0440(18) Uiso 1 1 d G . . K 10
C67A C 0.31583(13) 0.9213(5) 1.18512(19) 0.035(3) Uiso 0.5 1 d G . P L 11
C68A C 0.31383(19) 0.9708(7) 1.1512(2) 0.034(3) Uiso 0.5 1 d G . P L 11
C69A C 0.3408(3) 0.9642(8) 1.1531(3) 0.049(4) Uiso 0.5 1 d G . P L 11
C70A C 0.3697(2) 0.9081(9) 1.1889(4) 0.061(5) Uiso 0.5 1 d G . P L 11
C71A C 0.37174(18) 0.8586(8) 1.2229(4) 0.056(4) Uiso 0.5 1 d G . P L 11
C72A C 0.34479(17) 0.8652(7) 1.2210(2) 0.031(3) Uiso 0.5 1 d G . P L 11
C67B C 0.31349(15) 0.9334(6) 1.1715(2) 0.038(3) Uiso 0.5 1 d G . P L 12
C68B C 0.3068(2) 0.9843(7) 1.1340(3) 0.040(3) Uiso 0.5 1 d G . P L 12
C69B C 0.3270(3) 0.9669(9) 1.1238(4) 0.058(4) Uiso 0.5 1 d G . P L 12
C70B C 0.3538(3) 0.8987(10) 1.1510(5) 0.069(5) Uiso 0.5 1 d G . P L 12
C71B C 0.3606(2) 0.8478(9) 1.1886(4) 0.066(5) Uiso 0.5 1 d G . P L 12
C72B C 0.3404(2) 0.8652(7) 1.1988(3) 0.045(4) Uiso 0.5 1 d G . P L 12
C73 C 0.19054(6) 1.3768(2) 0.98837(8) 0.0232(12) Uiso 1 1 d G . . M 12
C74 C 0.20193(9) 1.4720(2) 1.00818(14) 0.0353(15) Uiso 1 1 d G . . M 12
C75 C 0.22790(11) 1.5171(3) 1.01361(19) 0.0456(18) Uiso 1 1 d G . . M 12
C76 C 0.24249(11) 1.4671(3) 0.99922(19) 0.0435(18) Uiso 1 1 d G . . M 12
C77 C 0.23111(10) 1.3720(3) 0.97941(17) 0.0386(16) Uiso 1 1 d G . . M 12
C78 C 0.20513(9) 1.3269(3) 0.97398(13) 0.0303(14) Uiso 1 1 d G . . M 12
C79 C 0.19208(8) 1.4374(3) 1.10121(10) 0.0335(15) Uiso 1 1 d G . . N 12
C80 C 0.16551(8) 1.5066(4) 1.07766(17) 0.051(2) Uiso 1 1 d G . . N 12
C81 C 0.17171(14) 1.6064(3) 1.0757(2) 0.073(3) Uiso 1 1 d G . . N 12
C82 C 0.20448(17) 1.6370(3) 1.0973(2) 0.069(3) Uiso 1 1 d G . . N 12
C83 C 0.23104(12) 1.5678(4) 1.1208(2) 0.062(2) Uiso 1 1 d G . . N 12
C84 C 0.22484(8) 1.4680(4) 1.12280(17) 0.0469(19) Uiso 1 1 d G . . N 12
C85 C 0.0931(3) 1.3301(11) 0.8308(4) 0.094(4) Uiso 1 1 d . . . O 12
C86 C 0.0910(3) 1.3829(11) 0.7963(4) 0.099(4) Uiso 1 1 d . . . O 12
C87 C 0.10990(16) 1.3509(6) 0.7856(2) 0.0455(18) Uiso 1 1 d . . . O 12
C88 C 0.13709(14) 1.2884(5) 0.8181(2) 0.0357(15) Uiso 1 1 d . . . O 12
C89 C 0.14065(14) 1.2466(5) 0.85485(19) 0.0347(15) Uiso 1 1 d . . . O 12
C90 C 0.09368(19) 1.3743(7) 1.0984(3) 0.058(2) Uiso 1 1 d . . . P 12
C91 C 0.0875(2) 1.4204(8) 1.1247(3) 0.066(3) Uiso 1 1 d . . . P 12
C92 C 0.11306(15) 1.4771(6) 1.1645(2) 0.0404(17) Uiso 1 1 d . . . P 12
C93 C 0.14440(15) 1.4816(6) 1.1789(2) 0.0382(16) Uiso 1 1 d . . . P 12
C94 C 0.14862(15) 1.4338(6) 1.1502(2) 0.0382(16) Uiso 1 1 d . . . P 12
C95 C 0.10679(18) 1.5207(7) 1.1935(2) 0.051(2) Uiso 1 1 d . . . P 12
C96 C 0.10450(19) 1.4017(7) 0.7467(3) 0.056(2) Uiso 1 1 d . . . O 12


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S1 2.257(3) . ?
Zn1 S2 2.375(2) . ?
Zn1 S3 2.394(2) . ?
Zn1 S4 2.4050(18) . ?
Zn2 S6 2.3243(14) . ?
Zn2 S4 2.325(2) . ?
Zn2 S15 2.3478(16) . ?
Zn2 S5 2.356(2) . ?
Zn3 S2 2.3182(16) . ?
Zn3 S7 2.339(2) . ?
Zn3 S15 2.3553(17) . ?
Zn3 S8 2.3763(18) . ?
Zn4 S3 2.316(2) . ?
Zn4 S15 2.3447(14) . ?
Zn4 S9 2.3497(17) . ?
Zn4 S10 2.3607(19) . ?
Zn5 S12 2.2567(19) . ?
Zn5 S6 2.369(2) . ?
Zn5 S11 2.3771(19) . ?
Zn5 S7 2.565(3) . ?
Zn6 S15 2.3282(15) . ?
Zn6 S11 2.3400(16) . ?
Zn6 S13 2.3502(14) . ?
Zn6 S14 2.3594(17) . ?
Zn7 N1 2.050(5) . ?
Zn7 S8 2.3404(16) . ?
Zn7 S13 2.3411(15) . ?
Zn7 S9 2.3432(17) . ?
Zn8 N2 2.046(6) . ?
Zn8 S10 2.3337(14) . ?
Zn8 S14 2.3341(16) . ?
Zn8 S5 2.338(2) . ?
S1 C1 1.639(10) . ?
S2 C7A 1.738(8) . ?
S2 C7B 1.852(9) . ?
S3 C13 1.717(5) . ?
S4 C19 1.722(7) . ?
S5 C25 1.810(4) . ?
S6 C31 1.788(4) . ?
S7 C37 1.731(8) . ?
S8 C43 1.792(3) . ?
S9 C49B 1.734(7) . ?
S9 C49A 1.826(6) . ?
S10 C55A 1.703(6) . ?
S10 C55B 1.894(9) . ?
S11 C61 1.786(3) . ?
S12 C67A 1.650(8) . ?
S12 C67B 1.914(9) . ?
S13 C73 1.791(3) . ?
S14 C79 1.784(4) . ?
S16 C95 1.708(8) . ?
S16 C96 1.717(10) 6_586 ?
N1 C89 1.327(10) . ?
N1 C85 1.355(13) . ?
N2 C90 1.324(11) . ?
N2 C94 1.334(8) . ?
N3 C95 1.294(12) . ?
N3 N4 1.346(11) 6_586 ?
N4 C96 1.294(11) . ?
N4 N3 1.346(11) 6_585 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3901 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C41 2.023(18) 7_567 ?
C40 C40 0.882(18) 7_567 ?
C40 C41 1.301(15) 7_567 ?
C40 C41 1.3899 . ?
C41 C40 1.301(18) 7_567 ?
C41 C42 1.3901 . ?
C41 C39 2.023(14) 7_567 ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A C51A 1.3900 . ?
C51A C52A 1.3899 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3899 . ?
C49B C50B 1.3900 . ?
C49B C54B 1.3900 . ?
C50B C51B 1.3900 . ?
C51B C52B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B C53B 1.985(13) 2_556 ?
C53B C53B 1.019(13) 2_556 ?
C53B C54B 1.3900 . ?
C53B C52B 1.985(17) 2_556 ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A C57A 1.3899 . ?
C57A C58A 1.3900 . ?
C58A C59A 1.3900 . ?
C59A C60A 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3901 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C68A C69A 1.3900 . ?
C69A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C71A C72A 1.3900 . ?
C67B C68B 1.3900 . ?
C67B C72B 1.3900 . ?
C68B C69B 1.3900 . ?
C69B C70B 1.3900 . ?
C70B C71B 1.3900 . ?
C71B C72B 1.3900 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C85 C86 1.42(2) . ?
C86 C87 1.387(18) . ?
C87 C88 1.372(9) . ?
C87 C96 1.465(12) . ?
C88 C89 1.392(10) . ?
C90 C91 1.395(15) . ?
C91 C92 1.381(10) . ?
C92 C93 1.358(10) . ?
C92 C95 1.474(13) . ?
C93 C94 1.410(11) . ?
C96 S16 1.717(10) 6_585 ?

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
S1 Zn1 S2 112.05(16) . . ?
S1 Zn1 S3 116.00(10) . . ?
S2 Zn1 S3 105.74(7) . . ?
S1 Zn1 S4 111.86(12) . . ?
S2 Zn1 S4 104.17(7) . . ?
S3 Zn1 S4 106.13(7) . . ?
S6 Zn2 S4 119.39(7) . . ?
S6 Zn2 S15 105.91(6) . . ?
S4 Zn2 S15 102.63(7) . . ?
S6 Zn2 S5 109.15(6) . . ?
S4 Zn2 S5 115.10(8) . . ?
S15 Zn2 S5 102.55(6) . . ?
S2 Zn3 S7 119.69(10) . . ?
S2 Zn3 S15 103.42(7) . . ?
S7 Zn3 S15 99.71(9) . . ?
S2 Zn3 S8 113.42(6) . . ?
S7 Zn3 S8 114.43(10) . . ?
S15 Zn3 S8 102.65(6) . . ?
S3 Zn4 S15 105.69(6) . . ?
S3 Zn4 S9 113.97(6) . . ?
S15 Zn4 S9 104.51(6) . . ?
S3 Zn4 S10 118.35(7) . . ?
S15 Zn4 S10 102.67(5) . . ?
S9 Zn4 S10 109.93(7) . . ?
S12 Zn5 S6 102.14(8) . . ?
S12 Zn5 S11 122.68(8) . . ?
S6 Zn5 S11 109.74(7) . . ?
S12 Zn5 S7 115.90(10) . . ?
S6 Zn5 S7 105.53(10) . . ?
S11 Zn5 S7 99.92(8) . . ?
S15 Zn6 S11 106.45(6) . . ?
S15 Zn6 S13 103.36(5) . . ?
S11 Zn6 S13 115.85(6) . . ?
S15 Zn6 S14 106.94(6) . . ?
S11 Zn6 S14 111.33(5) . . ?
S13 Zn6 S14 112.03(6) . . ?
N1 Zn7 S8 104.62(16) . . ?
N1 Zn7 S13 109.80(16) . . ?
S8 Zn7 S13 110.63(5) . . ?
N1 Zn7 S9 108.07(13) . . ?
S8 Zn7 S9 112.93(6) . . ?
S13 Zn7 S9 110.56(6) . . ?
N2 Zn8 S10 112.56(13) . . ?
N2 Zn8 S14 109.34(15) . . ?
S10 Zn8 S14 109.01(7) . . ?
N2 Zn8 S5 101.26(19) . . ?
S10 Zn8 S5 109.71(6) . . ?
S14 Zn8 S5 114.86(6) . . ?
C1 S1 Zn1 104.5(3) . . ?
C7A S2 Zn3 110.0(2) . . ?
C7B S2 Zn3 100.2(2) . . ?
C7A S2 Zn1 106.2(3) . . ?
C7B S2 Zn1 105.4(3) . . ?
Zn3 S2 Zn1 107.63(7) . . ?
C13 S3 Zn4 105.3(3) . . ?
C13 S3 Zn1 107.7(2) . . ?
Zn4 S3 Zn1 106.48(8) . . ?
C19 S4 Zn2 114.5(2) . . ?
C19 S4 Zn1 107.74(16) . . ?
Zn2 S4 Zn1 107.75(7) . . ?
C25 S5 Zn8 106.21(15) . . ?
C25 S5 Zn2 107.32(15) . . ?
Zn8 S5 Zn2 101.93(7) . . ?
C31 S6 Zn2 105.74(12) . . ?
C31 S6 Zn5 103.09(15) . . ?
Zn2 S6 Zn5 105.07(7) . . ?
C37 S7 Zn3 105.6(2) . . ?
C37 S7 Zn5 112.2(2) . . ?
Zn3 S7 Zn5 111.65(13) . . ?
C43 S8 Zn7 105.95(11) . . ?
C43 S8 Zn3 105.76(14) . . ?
Zn7 S8 Zn3 101.89(7) . . ?
C49B S9 Zn7 103.1(3) . . ?
C49A S9 Zn7 114.2(2) . . ?
C49B S9 Zn4 121.3(3) . . ?
C49A S9 Zn4 94.2(2) . . ?
Zn7 S9 Zn4 101.84(5) . . ?
C55A S10 Zn8 109.5(2) . . ?
C55B S10 Zn8 100.2(2) . . ?
C55A S10 Zn4 112.2(2) . . ?
C55B S10 Zn4 108.9(3) . . ?
Zn8 S10 Zn4 101.06(6) . . ?
C61 S11 Zn6 103.47(14) . . ?
C61 S11 Zn5 109.11(13) . . ?
Zn6 S11 Zn5 103.85(7) . . ?
C67A S12 Zn5 116.6(2) . . ?
C67B S12 Zn5 104.0(2) . . ?
C73 S13 Zn7 108.39(12) . . ?
C73 S13 Zn6 105.55(9) . . ?
Zn7 S13 Zn6 102.47(6) . . ?
C79 S14 Zn8 107.84(13) . . ?
C79 S14 Zn6 104.94(15) . . ?
Zn8 S14 Zn6 100.12(5) . . ?
Zn6 S15 Zn4 110.61(6) . . ?
Zn6 S15 Zn2 108.97(5) . . ?
Zn4 S15 Zn2 107.78(7) . . ?
Zn6 S15 Zn3 110.86(7) . . ?
Zn4 S15 Zn3 109.86(5) . . ?
Zn2 S15 Zn3 108.67(6) . . ?
C95 S16 C96 86.7(4) . 6_586 ?
C89 N1 C85 118.8(8) . . ?
C89 N1 Zn7 122.8(4) . . ?
C85 N1 Zn7 118.3(7) . . ?
C90 N2 C94 118.4(7) . . ?
C90 N2 Zn8 116.0(5) . . ?
C94 N2 Zn8 124.5(5) . . ?
C95 N3 N4 113.7(7) . 6_586 ?
C96 N4 N3 112.0(8) . 6_585 ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 120.9(5) . . ?
C6 C1 S1 119.1(5) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A S2 117.3(4) . . ?
C12A C7A S2 122.4(4) . . ?
C7A C8A C9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C8B C7B S2 126.2(5) . . ?
C12B C7B S2 113.5(5) . . ?
C9B C8B C7B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 S3 118.6(4) . . ?
C18 C13 S3 121.1(4) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 S4 120.4(3) . . ?
C24 C19 S4 119.6(3) . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 S5 122.3(2) . . ?
C30 C25 S5 117.6(2) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 S6 118.4(2) . . ?
C36 C31 S6 121.5(2) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 S7 115.3(3) . . ?
C42 C37 S7 124.6(3) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C41 158.9(7) . 7_567 ?
C40 C39 C41 39.6(7) . 7_567 ?
C40 C40 C41 76.4(10) 7_567 7_567 ?
C40 C40 C41 65.5(13) 7_567 . ?
C41 C40 C41 141.9(12) 7_567 . ?
C40 C40 C39 168.4(17) 7_567 . ?
C41 C40 C39 97.5(12) 7_567 . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 156.5(9) 7_567 . ?
C40 C41 C40 38.1(9) 7_567 . ?
C42 C41 C40 120.0 . . ?
C40 C41 C39 42.9(4) 7_567 7_567 ?
C42 C41 C39 158.9(9) . 7_567 ?
C40 C41 C39 80.6(9) . 7_567 ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 S8 118.25(19) . . ?
C48 C43 S8 121.71(18) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A S9 122.0(3) . . ?
C54A C49A S9 118.0(3) . . ?
C49A C50A C51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C50B C49B C54B 120.0 . . ?
C50B C49B S9 119.7(4) . . ?
C54B C49B S9 120.3(4) . . ?
C49B C50B C51B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B C53B 148.6(3) . 2_556 ?
C53B C52B C53B 28.8(4) . 2_556 ?
C53B C53B C52B 110.0(8) 2_556 . ?
C53B C53B C54B 129.6(5) 2_556 . ?
C52B C53B C54B 120.0 . . ?
C53B C53B C52B 41.1(5) 2_556 2_556 ?
C52B C53B C52B 78.6(5) . 2_556 ?
C54B C53B C52B 153.1(12) . 2_556 ?
C53B C54B C49B 120.0 . . ?
C56A C55A C60A 120.0 . . ?
C56A C55A S10 119.3(4) . . ?
C60A C55A S10 120.7(4) . . ?
C57A C56A C55A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B S10 126.3(5) . . ?
C60B C55B S10 113.2(5) . . ?
C55B C56B C57B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 S11 118.1(2) . . ?
C66 C61 S11 121.9(2) . . ?
C63 C62 C61 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C68A C67A C72A 120.0 . . ?
C68A C67A S12 120.5(4) . . ?
C72A C67A S12 119.1(4) . . ?
C67A C68A C69A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C68B C67B C72B 120.0 . . ?
C68B C67B S12 125.8(4) . . ?
C72B C67B S12 114.1(4) . . ?
C67B C68B C69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C71B C72B C67B 120.0 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 S13 117.25(17) . . ?
C78 C73 S13 122.69(17) . . ?
C75 C74 C73 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C78 C73 120.0 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 S14 122.5(2) . . ?
C84 C79 S14 117.5(2) . . ?
C79 C80 C81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C79 120.0 . . ?
N1 C85 C86 119.1(12) . . ?
C87 C86 C85 120.0(12) . . ?
C88 C87 C86 117.0(8) . . ?
C88 C87 C96 123.6(8) . . ?
C86 C87 C96 118.1(8) . . ?
C87 C88 C89 119.2(7) . . ?
N1 C89 C88 123.6(6) . . ?
N2 C90 C91 121.9(7) . . ?
C92 C91 C90 119.4(9) . . ?
C93 C92 C91 119.2(8) . . ?
C93 C92 C95 121.7(6) . . ?
C91 C92 C95 118.7(8) . . ?
C92 C93 C94 118.0(6) . . ?
N2 C94 C93 122.9(6) . . ?
N3 C95 C92 121.1(7) . . ?
N3 C95 S16 113.4(7) . . ?
C92 C95 S16 125.5(6) . . ?
N4 C96 C87 122.2(9) . . ?
N4 C96 S16 114.0(7) . 6_585 ?
C87 C96 S16 123.5(6) . 6_585 ?

_refine_diff_density_max         4.513
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.209

_shelxl_version_number           2014-3


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1012107'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H50 N2 S8 Zn4'
_chemical_formula_weight         1316.98

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   13.3661(2)
_cell_length_b                   24.0675(3)
_cell_length_c                   19.0210(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.480(2)
_cell_angle_gamma                90.00
_cell_volume                     5896.87(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      29.25

_exptl_crystal_description       block
_exptl_crystal_colour            pale-green
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_type   analytical'
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50265
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11583
_reflns_number_gt                8904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0248P)²+2.8395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11583
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.05897(2) 0.312464(13) 0.123499(17) 0.02322(8) Uani 1 1 d . . .
Zn2 Zn 0.16292(2) 0.203051(13) 0.115300(17) 0.02294(8) Uani 1 1 d . . .
Zn3 Zn 0.20792(2) 0.320468(12) 0.261545(17) 0.02130(8) Uani 1 1 d . . .
Zn4 Zn 0.04506(2) 0.206111(12) 0.275630(16) 0.02120(8) Uani 1 1 d . . .
S1 S -0.19413(6) 0.36204(3) 0.05540(5) 0.0403(2) Uani 1 1 d . . .
S2 S 0.05945(5) 0.37040(3) 0.20749(4) 0.02396(16) Uani 1 1 d . . .
S3 S -0.10456(5) 0.23888(3) 0.19644(4) 0.02308(15) Uani 1 1 d . . .
S4 S 0.00958(5) 0.24903(3) 0.05311(4) 0.02500(16) Uani 1 1 d . . .
S5 S 0.21894(5) 0.15889(3) 0.02767(4) 0.02865(17) Uani 1 1 d . . .
S6 S 0.28940(5) 0.26100(3) 0.19807(4) 0.02515(16) Uani 1 1 d . . .
S7 S 0.13648(5) 0.14968(3) 0.21268(4) 0.02400(16) Uani 1 1 d . . .
S8 S 0.17872(5) 0.25857(3) 0.34961(4) 0.02190(15) Uani 1 1 d . . .
N1 N 0.30745(16) 0.37388(9) 0.32913(12) 0.0240(5) Uani 1 1 d . . .
N2 N 0.01152(16) 0.14730(9) 0.34271(12) 0.0223(5) Uani 1 1 d . . .
C1 C -0.1961(2) 0.41612(13) 0.11790(18) 0.0373(8) Uani 1 1 d . . .
C2 C -0.1427(2) 0.46491(13) 0.11722(19) 0.0436(8) Uani 1 1 d . . .
H2 H -0.1066 0.4702 0.0822 0.052 Uiso 1 1 calc R . .
C3 C -0.1422(3) 0.50634(16) 0.1681(3) 0.0640(12) Uani 1 1 d . . .
H3 H -0.1065 0.5392 0.1661 0.077 Uiso 1 1 calc R . .
C4 C -0.1923(4) 0.5000(2) 0.2203(3) 0.0859(17) Uani 1 1 d . . .
H4 H -0.1898 0.5275 0.2551 0.103 Uiso 1 1 calc R . .
C5 C -0.2470(4) 0.4519(3) 0.2209(3) 0.1021(18) Uani 1 1 d . . .
H5 H -0.2829 0.4471 0.2561 0.123 Uiso 1 1 calc R . .
C6 C -0.2498(3) 0.41054(18) 0.1700(3) 0.0714(13) Uani 1 1 d . . .
H6 H -0.2884 0.3785 0.1710 0.086 Uiso 1 1 calc R . .
C7 C 0.1028(2) 0.42309(11) 0.15621(16) 0.0255(6) Uani 1 1 d . . .
C8 C 0.1113(3) 0.41352(13) 0.08713(19) 0.0454(9) Uani 1 1 d . . .
H8 H 0.0971 0.3784 0.0665 0.055 Uiso 1 1 calc R . .
C9 C 0.1409(3) 0.45626(16) 0.0478(2) 0.0649(12) Uani 1 1 d . . .
H9 H 0.1469 0.4496 0.0009 0.078 Uiso 1 1 calc R . .
C10 C 0.1616(3) 0.50864(15) 0.0781(2) 0.0594(11) Uani 1 1 d . . .
H10 H 0.1810 0.5373 0.0516 0.071 Uiso 1 1 calc R . .
C11 C 0.1534(3) 0.51791(13) 0.1468(2) 0.0533(10) Uani 1 1 d . . .
H11 H 0.1676 0.5530 0.1674 0.064 Uiso 1 1 calc R . .
C12 C 0.1242(3) 0.47558(12) 0.18638(18) 0.0418(8) Uani 1 1 d . . .
H12 H 0.1188 0.4824 0.2334 0.050 Uiso 1 1 calc R . .
C13 C -0.1868(2) 0.26302(11) 0.25015(15) 0.0251(6) Uani 1 1 d . . .
C14 C -0.2899(2) 0.27377(14) 0.21583(17) 0.0392(8) Uani 1 1 d . . .
H14 H -0.3151 0.2690 0.1657 0.047 Uiso 1 1 calc R . .
C15 C -0.3557(2) 0.29177(15) 0.25676(19) 0.0471(9) Uani 1 1 d . . .
H15 H -0.4250 0.2989 0.2336 0.056 Uiso 1 1 calc R . .
C16 C -0.3199(2) 0.29907(14) 0.33049(18) 0.0435(8) Uani 1 1 d . . .
H16 H -0.3643 0.3118 0.3572 0.052 Uiso 1 1 calc R . .
C17 C -0.2180(2) 0.28746(14) 0.36469(18) 0.0429(8) Uani 1 1 d . . .
H17 H -0.1935 0.2919 0.4149 0.052 Uiso 1 1 calc R . .
C18 C -0.1518(2) 0.26930(13) 0.32499(16) 0.0339(7) Uani 1 1 d . . .
H18 H -0.0831 0.2612 0.3487 0.041 Uiso 1 1 calc R . .
C19 C 0.0365(2) 0.28489(11) -0.02186(15) 0.0277(7) Uani 1 1 d . . .
C20 C 0.1365(2) 0.29948(12) -0.02316(18) 0.0364(7) Uani 1 1 d . . .
H20 H 0.1923 0.2915 0.0166 0.044 Uiso 1 1 calc R . .
C21 C 0.1530(3) 0.32581(14) -0.0834(2) 0.0522(10) Uani 1 1 d . . .
H21 H 0.2201 0.3357 -0.0837 0.063 Uiso 1 1 calc R . .
C22 C 0.0716(4) 0.33767(14) -0.1430(2) 0.0604(11) Uani 1 1 d . . .
H22 H 0.0838 0.3548 -0.1837 0.072 Uiso 1 1 calc R . .
C23 C -0.0277(4) 0.32395(15) -0.14193(19) 0.0607(11) Uani 1 1 d . . .
H23 H -0.0832 0.3324 -0.1818 0.073 Uiso 1 1 calc R . .
C24 C -0.0456(3) 0.29743(13) -0.08113(17) 0.0437(8) Uani 1 1 d . . .
H24 H -0.1130 0.2882 -0.0806 0.052 Uiso 1 1 calc R . .
C25 C 0.3074(2) 0.10591(11) 0.06796(16) 0.0264(6) Uani 1 1 d . . .
C26 C 0.3627(2) 0.10548(13) 0.14093(17) 0.0358(7) Uani 1 1 d . . .
H26 H 0.3530 0.1338 0.1717 0.043 Uiso 1 1 calc R . .
C27 C 0.4325(2) 0.06296(14) 0.1682(2) 0.0460(9) Uani 1 1 d . . .
H27 H 0.4693 0.0632 0.2172 0.055 Uiso 1 1 calc R . .
C28 C 0.4480(3) 0.02045(13) 0.1237(2) 0.0488(9) Uani 1 1 d . . .
H28 H 0.4945 -0.0080 0.1425 0.059 Uiso 1 1 calc R . .
C29 C 0.3939(3) 0.02064(13) 0.0510(2) 0.0455(9) Uani 1 1 d . . .
H29 H 0.4037 -0.0079 0.0206 0.055 Uiso 1 1 calc R . .
C30 C 0.3249(2) 0.06316(12) 0.02331(18) 0.0346(7) Uani 1 1 d . . .
H30 H 0.2896 0.0632 -0.0260 0.041 Uiso 1 1 calc R . .
C31 C 0.3595(2) 0.29883(12) 0.14659(15) 0.0285(7) Uani 1 1 d . . .
C32 C 0.4119(2) 0.26917(14) 0.10430(17) 0.0385(8) Uani 1 1 d . . .
H32 H 0.4059 0.2307 0.1009 0.046 Uiso 1 1 calc R . .
C33 C 0.4730(3) 0.29733(18) 0.06746(19) 0.0541(10) Uani 1 1 d . . .
H33 H 0.5066 0.2777 0.0384 0.065 Uiso 1 1 calc R . .
C34 C 0.4843(3) 0.35396(19) 0.0736(2) 0.0697(12) Uani 1 1 d . . .
H34 H 0.5271 0.3724 0.0499 0.084 Uiso 1 1 calc R . .
C35 C 0.4319(3) 0.38338(17) 0.1150(3) 0.0692(12) Uani 1 1 d . . .
H35 H 0.4389 0.4218 0.1187 0.083 Uiso 1 1 calc R . .
C36 C 0.3690(3) 0.35597(14) 0.1510(2) 0.0479(9) Uani 1 1 d . . .
H36 H 0.3330 0.3761 0.1781 0.057 Uiso 1 1 calc R . .
C37 C 0.0383(2) 0.09742(11) 0.18290(15) 0.0266(6) Uani 1 1 d . . .
C38 C 0.0532(3) 0.04713(12) 0.21959(18) 0.0390(8) Uani 1 1 d . . .
H38 H 0.1144 0.0403 0.2555 0.047 Uiso 1 1 calc R . .
C39 C -0.0245(3) 0.00683(14) 0.2022(2) 0.0537(10) Uani 1 1 d . . .
H39 H -0.0150 -0.0271 0.2266 0.064 Uiso 1 1 calc R . .
C40 C -0.1148(3) 0.01685(15) 0.1496(2) 0.0545(10) Uani 1 1 d . . .
H40 H -0.1667 -0.0100 0.1388 0.065 Uiso 1 1 calc R . .
C41 C -0.1290(3) 0.06666(14) 0.11231(19) 0.0458(9) Uani 1 1 d . . .
H41 H -0.1901 0.0732 0.0761 0.055 Uiso 1 1 calc R . .
C42 C -0.0525(2) 0.10685(12) 0.12874(16) 0.0330(7) Uani 1 1 d . . .
H42 H -0.0620 0.1403 0.1034 0.040 Uiso 1 1 calc R . .
C43 C 0.1386(2) 0.30023(10) 0.41531(14) 0.0221(6) Uani 1 1 d . . .
C44 C 0.0604(2) 0.33967(12) 0.39634(16) 0.0303(7) Uani 1 1 d . . .
H44 H 0.0271 0.3461 0.3475 0.036 Uiso 1 1 calc R . .
C45 C 0.0321(2) 0.36938(12) 0.45011(18) 0.0375(8) Uani 1 1 d . . .
H45 H -0.0217 0.3950 0.4371 0.045 Uiso 1 1 calc R . .
C46 C 0.0822(3) 0.36160(13) 0.52258(18) 0.0425(8) Uani 1 1 d . . .
H46 H 0.0621 0.3815 0.5585 0.051 Uiso 1 1 calc R . .
C47 C 0.1623(3) 0.32400(14) 0.54122(17) 0.0463(9) Uani 1 1 d . . .
H47 H 0.1979 0.3193 0.5900 0.056 Uiso 1 1 calc R . .
C48 C 0.1905(2) 0.29310(13) 0.48831(16) 0.0364(8) Uani 1 1 d . . .
H48 H 0.2444 0.2675 0.5017 0.044 Uiso 1 1 calc R . .
C49 C 0.4066(2) 0.36012(12) 0.35745(17) 0.0337(7) Uani 1 1 d . . .
H49 H 0.4320 0.3281 0.3410 0.040 Uiso 1 1 calc R . .
C50 C 0.4728(2) 0.39169(12) 0.41019(17) 0.0360(8) Uani 1 1 d . . .
H50 H 0.5411 0.3803 0.4293 0.043 Uiso 1 1 calc R . .
C51 C 0.4388(2) 0.44021(11) 0.43515(15) 0.0247(6) Uani 1 1 d . . .
C52 C 0.3355(2) 0.45382(12) 0.40609(16) 0.0319(7) Uani 1 1 d . . .
H52 H 0.3085 0.4858 0.4214 0.038 Uiso 1 1 calc R . .
C53 C 0.2727(2) 0.41982(12) 0.35440(16) 0.0317(7) Uani 1 1 d . . .
H53 H 0.2031 0.4293 0.3363 0.038 Uiso 1 1 calc R . .
C54 C 0.5113(2) 0.47437(11) 0.49028(16) 0.0292(7) Uani 1 1 d . . .
H54 H 0.5762 0.4597 0.5129 0.035 Uiso 1 1 calc R . .
C55 C 0.0912(2) 0.12402(11) 0.39205(15) 0.0276(7) Uani 1 1 d . . .
H55 H 0.1573 0.1389 0.3984 0.033 Uiso 1 1 calc R . .
C56 C 0.0796(2) 0.07913(11) 0.43354(15) 0.0283(7) Uani 1 1 d . . .
H56 H 0.1370 0.0639 0.4668 0.034 Uiso 1 1 calc R . .
C57 C -0.0182(2) 0.05657(11) 0.42572(15) 0.0291(7) Uani 1 1 d . . .
C58 C -0.1003(2) 0.08103(13) 0.37474(18) 0.0415(8) Uani 1 1 d . . .
H58 H -0.1673 0.0675 0.3680 0.050 Uiso 1 1 calc R . .
C59 C -0.0823(2) 0.12524(13) 0.33433(17) 0.0364(8) Uani 1 1 d . . .
H59 H -0.1380 0.1405 0.2995 0.044 Uiso 1 1 calc R . .
C60 C -0.0380(2) 0.00994(12) 0.47106(16) 0.0341(7) Uani 1 1 d . . .
H60 H -0.1035 -0.0062 0.4599 0.041 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 S1 2.2618(8) . ?
Zn1 S4 2.3702(8) . ?
Zn1 S2 2.3774(7) . ?
Zn1 S3 2.4257(7) . ?
Zn2 S5 2.2660(8) . ?
Zn2 S4 2.3517(7) . ?
Zn2 S7 2.3570(8) . ?
Zn2 S6 2.4210(7) . ?
Zn3 N1 2.040(2) . ?
Zn3 S2 2.3131(7) . ?
Zn3 S6 2.3224(8) . ?
Zn3 S8 2.3510(7) . ?
Zn4 N2 2.034(2) . ?
Zn4 S3 2.2984(7) . ?
Zn4 S8 2.3289(7) . ?
Zn4 S7 2.3563(8) . ?
S1 C1 1.768(3) . ?
S2 C7 1.788(3) . ?
S3 C13 1.785(3) . ?
S4 C19 1.784(3) . ?
S5 C25 1.768(3) . ?
S6 C31 1.776(3) . ?
S7 C37 1.797(3) . ?
S8 C43 1.793(3) . ?
N1 C49 1.332(3) . ?
N1 C53 1.337(3) . ?
N2 C59 1.331(3) . ?
N2 C55 1.340(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.377(5) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.346(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.368(4) . ?
C7 C12 1.385(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.383(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.381(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.377(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.388(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.382(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.384(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.395(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.368(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.381(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.386(4) . ?
C43 C48 1.387(4) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.375(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.375(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.382(4) . ?
C51 C54 1.474(4) . ?
C52 C53 1.379(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C54 1.345(5) 3_666 ?
C54 H54 0.9300 . ?
C55 C56 1.371(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.386(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.387(4) . ?
C57 C60 1.482(4) . ?
C58 C59 1.371(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C60 1.369(6) 3_556 ?
C60 H60 0.9300 . ?

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
S1 Zn1 S4 112.73(3) . . ?
S1 Zn1 S2 111.23(3) . . ?
S4 Zn1 S2 117.97(3) . . ?
S1 Zn1 S3 115.38(3) . . ?
S4 Zn1 S3 92.68(3) . . ?
S2 Zn1 S3 105.53(3) . . ?
S5 Zn2 S4 105.39(3) . . ?
S5 Zn2 S7 118.08(3) . . ?
S4 Zn2 S7 111.00(3) . . ?
S5 Zn2 S6 115.98(3) . . ?
S4 Zn2 S6 114.81(3) . . ?
S7 Zn2 S6 91.61(3) . . ?
N1 Zn3 S2 106.89(6) . . ?
N1 Zn3 S6 113.49(7) . . ?
S2 Zn3 S6 123.70(3) . . ?
N1 Zn3 S8 98.90(7) . . ?
S2 Zn3 S8 111.10(3) . . ?
S6 Zn3 S8 99.78(3) . . ?
N2 Zn4 S3 110.55(6) . . ?
N2 Zn4 S8 105.08(6) . . ?
S3 Zn4 S8 127.08(3) . . ?
N2 Zn4 S7 98.55(6) . . ?
S3 Zn4 S7 110.07(3) . . ?
S8 Zn4 S7 101.61(3) . . ?
C1 S1 Zn1 98.99(9) . . ?
C7 S2 Zn3 104.26(9) . . ?
C7 S2 Zn1 107.70(9) . . ?
Zn3 S2 Zn1 109.41(3) . . ?
C13 S3 Zn4 107.30(9) . . ?
C13 S3 Zn1 112.12(9) . . ?
Zn4 S3 Zn1 108.54(3) . . ?
C19 S4 Zn2 107.16(10) . . ?
C19 S4 Zn1 109.32(9) . . ?
Zn2 S4 Zn1 115.81(3) . . ?
C25 S5 Zn2 109.48(10) . . ?
C31 S6 Zn3 111.11(10) . . ?
C31 S6 Zn2 108.43(10) . . ?
Zn3 S6 Zn2 110.50(3) . . ?
C37 S7 Zn4 97.43(9) . . ?
C37 S7 Zn2 112.57(10) . . ?
Zn4 S7 Zn2 106.98(3) . . ?
C43 S8 Zn4 113.60(9) . . ?
C43 S8 Zn3 106.25(9) . . ?
Zn4 S8 Zn3 99.17(3) . . ?
C49 N1 C53 117.6(2) . . ?
C49 N1 Zn3 120.60(18) . . ?
C53 N1 Zn3 121.13(18) . . ?
C59 N2 C55 117.7(2) . . ?
C59 N2 Zn4 124.09(18) . . ?
C55 N2 Zn4 117.59(18) . . ?
C2 C1 C6 117.5(3) . . ?
C2 C1 S1 121.4(3) . . ?
C6 C1 S1 121.1(3) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 S2 121.8(2) . . ?
C12 C7 S2 118.8(2) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 S3 122.3(2) . . ?
C14 C13 S3 118.6(2) . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 S4 118.2(2) . . ?
C20 C19 S4 122.5(2) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 118.2(3) . . ?
C26 C25 S5 123.7(2) . . ?
C30 C25 S5 118.0(2) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 S6 122.0(2) . . ?
C32 C31 S6 118.4(2) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 119.9(3) . . ?
C42 C37 S7 122.8(2) . . ?
C38 C37 S7 117.3(2) . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C44 C43 C48 119.1(3) . . ?
C44 C43 S8 123.1(2) . . ?
C48 C43 S8 117.7(2) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.1(3) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
N1 C49 C50 122.3(3) . . ?
N1 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C51 120.7(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 116.6(2) . . ?
C52 C51 C54 123.3(3) . . ?
C50 C51 C54 120.1(2) . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
N1 C53 C52 122.9(3) . . ?
N1 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C54 C54 C51 123.6(3) 3_666 . ?
C54 C54 H54 118.2 3_666 . ?
C51 C54 H54 118.2 . . ?
N2 C55 C56 122.8(3) . . ?
N2 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C57 119.7(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C58 117.1(3) . . ?
C56 C57 C60 123.0(3) . . ?
C58 C57 C60 119.9(3) . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
N2 C59 C58 122.9(3) . . ?
N2 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C60 C60 C57 121.6(3) 3_556 . ?
C60 C60 H60 119.2 3_556 . ?
C57 C60 H60 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.072
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1012108'
_audit_update_record             
;
2014-12-01 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H96 N4 S16 Zn8'
_chemical_formula_weight         2581.89

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   19.3609(10)
_cell_length_b                   31.6252(18)
_cell_length_c                   18.4565(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.136(2)
_cell_angle_gamma                90.00
_cell_volume                     11157.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.03

_exptl_crystal_description       needle
_exptl_crystal_colour            pale-green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5264
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            88192
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             21904
_reflns_number_gt                16165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0503P)²+63.4678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21904
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

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 0.04078(3) 0.560999(19) 0.15668(3) 0.02034(14) Uani 1 1 d . . .
Zn2 Zn 0.03697(3) 0.49348(2) 0.32068(3) 0.02109(14) Uani 1 1 d . . .
Zn3 Zn -0.13463(3) 0.519057(19) 0.19179(3) 0.01939(14) Uani 1 1 d . . .
Zn4 Zn -0.03419(3) 0.60768(2) 0.32192(3) 0.02401(15) Uani 1 1 d . . .
Zn5 Zn 0.48443(3) 0.666552(18) -0.11155(3) 0.01809(13) Uani 1 1 d . . .
Zn6 Zn 0.60616(3) 0.641133(19) -0.24843(3) 0.01980(14) Uani 1 1 d . . .
Zn7 Zn 0.62847(3) 0.737406(19) -0.10624(3) 0.02063(14) Uani 1 1 d . . .
Zn8 Zn 0.48760(3) 0.74074(2) -0.27760(3) 0.02425(15) Uani 1 1 d . . .
S1 S 0.09125(7) 0.50168(4) 0.21807(7) 0.0246(3) Uani 1 1 d . . .
S2 S -0.06013(7) 0.52790(4) 0.10007(7) 0.0194(3) Uani 1 1 d . . .
S3 S 0.03719(7) 0.61991(4) 0.23086(8) 0.0265(3) Uani 1 1 d . . .
S4 S -0.07719(7) 0.46912(4) 0.27696(7) 0.0231(3) Uani 1 1 d . . .
S5 S 0.01127(7) 0.54880(5) 0.39639(7) 0.0256(3) Uani 1 1 d . . .
S6 S -0.24356(7) 0.50252(4) 0.13393(7) 0.0227(3) Uani 1 1 d . . .
S7 S -0.13807(7) 0.58352(4) 0.25483(7) 0.0227(3) Uani 1 1 d . . .
S8 S -0.05549(9) 0.66878(5) 0.37790(10) 0.0413(4) Uani 1 1 d . . .
S9 S 0.51409(7) 0.61525(4) -0.19130(7) 0.0202(3) Uani 1 1 d . . .
S10 S 0.43004(7) 0.72334(4) -0.17761(8) 0.0242(3) Uani 1 1 d . . .
S11 S 0.55611(7) 0.70914(4) -0.02730(7) 0.0199(3) Uani 1 1 d . . .
S12 S 0.68444(8) 0.59500(5) -0.28230(8) 0.0297(3) Uani 1 1 d . . .
S13 S 0.68199(7) 0.67928(4) -0.15332(7) 0.0221(3) Uani 1 1 d . . .
S14 S 0.55101(7) 0.69040(4) -0.33562(7) 0.0220(3) Uani 1 1 d . . .
S15 S 0.58975(7) 0.77445(4) -0.21342(7) 0.0232(3) Uani 1 1 d . . .
S16 S 0.41589(10) 0.77745(6) -0.36297(9) 0.0460(5) Uani 1 1 d . . .
N1 N 0.1196(2) 0.57687(15) 0.0995(2) 0.0247(10) Uani 1 1 d . . .
N2 N 0.4146(2) 0.63630(14) -0.0575(2) 0.0213(9) Uani 1 1 d . . .
N3 N 0.0942(2) 0.44405(14) 0.3717(2) 0.0237(10) Uani 1 1 d . . .
N4 N 0.6941(2) 0.77875(15) -0.0422(2) 0.0264(10) Uani 1 1 d . . .
C1 C 0.1791(3) 0.51940(18) 0.2448(3) 0.0269(12) Uiso 1 1 d . . .
C2 C 0.1952(4) 0.5462(2) 0.3035(4) 0.0443(17) Uiso 1 1 d . . .
H2 H 0.1606 0.5536 0.3324 0.053 Uiso 1 1 calc R . .
C3 C 0.2627(4) 0.5624(3) 0.3202(4) 0.0544(19) Uiso 1 1 d . . .
H3 H 0.2743 0.5810 0.3608 0.065 Uiso 1 1 calc R . .
C4 C 0.3127(4) 0.5517(2) 0.2782(4) 0.0505(18) Uiso 1 1 d . . .
H4 H 0.3581 0.5637 0.2886 0.061 Uiso 1 1 calc R . .
C5 C 0.2974(4) 0.5238(2) 0.2216(4) 0.0480(18) Uiso 1 1 d . . .
H5 H 0.3325 0.5157 0.1938 0.058 Uiso 1 1 calc R . .
C6 C 0.2293(3) 0.5069(2) 0.2045(4) 0.0383(15) Uiso 1 1 d . . .
H6 H 0.2183 0.4871 0.1656 0.046 Uiso 1 1 calc R . .
C7 C -0.1019(3) 0.55869(17) 0.0245(3) 0.0233(11) Uiso 1 1 d . . .
C8 C -0.0675(3) 0.56435(18) -0.0354(3) 0.0293(13) Uiso 1 1 d . . .
H8 H -0.0215 0.5537 -0.0340 0.035 Uiso 1 1 calc R . .
C9 C -0.1000(3) 0.5854(2) -0.0965(3) 0.0343(14) Uiso 1 1 d . . .
H9 H -0.0762 0.5891 -0.1373 0.041 Uiso 1 1 calc R . .
C10 C -0.1663(3) 0.6009(2) -0.0995(4) 0.0389(15) Uiso 1 1 d . . .
H10 H -0.1888 0.6149 -0.1423 0.047 Uiso 1 1 calc R . .
C11 C -0.2003(4) 0.5960(2) -0.0397(4) 0.0446(17) Uiso 1 1 d . . .
H11 H -0.2462 0.6070 -0.0414 0.053 Uiso 1 1 calc R . .
C12 C -0.1683(3) 0.5753(2) 0.0227(3) 0.0344(14) Uiso 1 1 d . . .
H12 H -0.1917 0.5724 0.0639 0.041 Uiso 1 1 calc R . .
C13 C -0.0061(3) 0.6589(2) 0.1688(3) 0.0378(15) Uiso 1 1 d . . .
C14 C -0.0707(4) 0.6539(3) 0.1294(4) 0.056(2) Uiso 1 1 d . . .
H14 H -0.0956 0.6286 0.1347 0.067 Uiso 1 1 calc R . .
C15 C -0.1020(5) 0.6849(3) 0.0811(5) 0.067(2) Uiso 1 1 d . . .
H15 H -0.1478 0.6808 0.0550 0.081 Uiso 1 1 calc R . .
C16 C -0.0667(6) 0.7199(4) 0.0723(7) 0.099(4) Uiso 1 1 d . . .
H16 H -0.0834 0.7389 0.0336 0.119 Uiso 1 1 calc R . .
C17 C -0.0065(7) 0.7289(5) 0.1189(7) 0.114(4) Uiso 1 1 d . . .
H17 H 0.0149 0.7557 0.1159 0.137 Uiso 1 1 calc R . .
C18 C 0.0258(6) 0.6986(4) 0.1726(6) 0.097(3) Uiso 1 1 d . . .
H18 H 0.0657 0.7053 0.2077 0.116 Uiso 1 1 calc R . .
C19 C -0.0644(3) 0.42057(19) 0.2319(3) 0.0297(13) Uiso 1 1 d . . .
C20 C -0.0340(4) 0.3865(2) 0.2723(4) 0.0472(17) Uiso 1 1 d . . .
H20 H -0.0206 0.3888 0.3240 0.057 Uiso 1 1 calc R . .
C21 C -0.0231(4) 0.3481(3) 0.2359(5) 0.060(2) Uiso 1 1 d . . .
H21 H -0.0011 0.3250 0.2633 0.072 Uiso 1 1 calc R . .
C22 C -0.0435(4) 0.3440(3) 0.1633(4) 0.058(2) Uiso 1 1 d . . .
H22 H -0.0354 0.3182 0.1399 0.069 Uiso 1 1 calc R . .
C23 C -0.0759(4) 0.3769(2) 0.1224(4) 0.0533(19) Uiso 1 1 d . . .
H23 H -0.0917 0.3735 0.0713 0.064 Uiso 1 1 calc R . .
C24 C -0.0854(3) 0.4152(2) 0.1568(4) 0.0396(15) Uiso 1 1 d . . .
H24 H -0.1067 0.4382 0.1284 0.047 Uiso 1 1 calc R . .
C25 C 0.0895(3) 0.56835(19) 0.4505(3) 0.0299(13) Uiso 1 1 d . . .
C26 C 0.1259(3) 0.6027(2) 0.4269(3) 0.0348(14) Uiso 1 1 d . . .
H26 H 0.1088 0.6163 0.3817 0.042 Uiso 1 1 calc R . .
C27 C 0.1870(4) 0.6168(2) 0.4696(4) 0.0444(17) Uiso 1 1 d . . .
H27 H 0.2125 0.6397 0.4534 0.053 Uiso 1 1 calc R . .
C28 C 0.2105(4) 0.5971(2) 0.5365(4) 0.0482(18) Uiso 1 1 d . . .
H28 H 0.2535 0.6058 0.5648 0.058 Uiso 1 1 calc R . .
C29 C 0.1729(4) 0.5659(2) 0.5617(4) 0.0417(16) Uiso 1 1 d . . .
H29 H 0.1884 0.5538 0.6086 0.050 Uiso 1 1 calc R . .
C30 C 0.1117(3) 0.5513(2) 0.5193(3) 0.0370(15) Uiso 1 1 d . . .
H30 H 0.0850 0.5297 0.5376 0.044 Uiso 1 1 calc R . .
C31 C -0.2909(3) 0.48921(17) 0.2055(3) 0.0218(11) Uiso 1 1 d . . .
C32 C -0.3394(3) 0.51702(19) 0.2255(3) 0.0277(12) Uiso 1 1 d . . .
H32 H -0.3448 0.5441 0.2029 0.033 Uiso 1 1 calc R . .
C33 C -0.3803(3) 0.5064(2) 0.2779(3) 0.0355(14) Uiso 1 1 d . . .
H33 H -0.4123 0.5264 0.2919 0.043 Uiso 1 1 calc R . .
C34 C -0.3747(3) 0.46692(19) 0.3098(3) 0.0332(14) Uiso 1 1 d . . .
H34 H -0.4041 0.4591 0.3442 0.040 Uiso 1 1 calc R . .
C35 C -0.3255(3) 0.43871(18) 0.2912(3) 0.0271(12) Uiso 1 1 d . . .
H35 H -0.3205 0.4116 0.3137 0.033 Uiso 1 1 calc R . .
C36 C -0.2836(3) 0.44982(17) 0.2399(3) 0.0235(11) Uiso 1 1 d . . .
H36 H -0.2496 0.4304 0.2281 0.028 Uiso 1 1 calc R . .
C37 C -0.1970(3) 0.57796(17) 0.3192(3) 0.0225(11) Uiso 1 1 d . . .
C38 C -0.2442(3) 0.61047(19) 0.3244(3) 0.0294(13) Uiso 1 1 d . . .
H38 H -0.2431 0.6353 0.2955 0.035 Uiso 1 1 calc R . .
C39 C -0.2930(3) 0.6068(2) 0.3719(3) 0.0358(14) Uiso 1 1 d . . .
H39 H -0.3257 0.6289 0.3747 0.043 Uiso 1 1 calc R . .
C40 C -0.2939(4) 0.5714(2) 0.4145(4) 0.0399(15) Uiso 1 1 d . . .
H40 H -0.3270 0.5692 0.4473 0.048 Uiso 1 1 calc R . .
C41 C -0.2470(3) 0.5392(2) 0.4099(4) 0.0388(15) Uiso 1 1 d . . .
H41 H -0.2479 0.5147 0.4395 0.047 Uiso 1 1 calc R . .
C42 C -0.1983(3) 0.54217(19) 0.3622(3) 0.0313(13) Uiso 1 1 d . . .
H42 H -0.1661 0.5198 0.3592 0.038 Uiso 1 1 calc R . .
C43 C 0.0220(4) 0.6866(3) 0.4274(5) 0.072(3) Uiso 1 1 d G . .
C44 C 0.0560(6) 0.7098(4) 0.3797(4) 0.180(7) Uiso 1 1 d G . .
H44 H 0.0371 0.7112 0.3291 0.216 Uiso 1 1 calc R . .
C45 C 0.1178(6) 0.7310(4) 0.4062(7) 0.335(17) Uiso 1 1 d G . .
H45 H 0.1411 0.7469 0.3736 0.403 Uiso 1 1 calc R . .
C46 C 0.1456(5) 0.7290(4) 0.4803(8) 0.150(6) Uiso 1 1 d G . .
H46 H 0.1878 0.7434 0.4984 0.180 Uiso 1 1 calc R . .
C47 C 0.1116(6) 0.7058(4) 0.5280(5) 0.203(9) Uiso 1 1 d G . .
H47 H 0.1306 0.7044 0.5787 0.244 Uiso 1 1 calc R . .
C48 C 0.0498(6) 0.6846(4) 0.5016(5) 0.237(11) Uiso 1 1 d G . .
H48 H 0.0266 0.6687 0.5342 0.284 Uiso 1 1 calc R . .
C49 C 0.1302(3) 0.41887(17) 0.3318(3) 0.0259(12) Uiso 1 1 d . . .
H49 H 0.1290 0.4254 0.2814 0.031 Uiso 1 1 calc R . .
C50 C 0.0959(3) 0.43375(18) 0.4426(3) 0.0287(13) Uiso 1 1 d . . .
H50 H 0.0700 0.4506 0.4715 0.034 Uiso 1 1 calc R . .
C51 C 0.1394(3) 0.55292(18) 0.0469(3) 0.0271(12) Uiso 1 1 d . . .
H51 H 0.1111 0.5294 0.0293 0.032 Uiso 1 1 calc R . .
C52 C 0.1989(3) 0.56069(18) 0.0169(3) 0.0267(12) Uiso 1 1 d . . .
H52 H 0.2107 0.5429 -0.0207 0.032 Uiso 1 1 calc R . .
C53 C 0.2415(3) 0.59448(18) 0.0417(3) 0.0249(12) Uiso 1 1 d . . .
C54 C 0.2225(4) 0.6183(2) 0.0981(4) 0.0424(16) Uiso 1 1 d . . .
H54 H 0.2513 0.6410 0.1184 0.051 Uiso 1 1 calc R . .
C55 C 0.1615(4) 0.6089(2) 0.1251(4) 0.0409(16) Uiso 1 1 d . . .
H55 H 0.1489 0.6259 0.1633 0.049 Uiso 1 1 calc R . .
C56 C 0.3041(3) 0.60647(17) 0.0088(3) 0.0239(12) Uiso 1 1 d . . .
C57 C 0.3059(3) 0.59968(18) -0.0653(3) 0.0253(12) Uiso 1 1 d . . .
H57 H 0.2691 0.5847 -0.0946 0.030 Uiso 1 1 calc R . .
C58 C 0.3616(3) 0.61489(17) -0.0958(3) 0.0243(12) Uiso 1 1 d . . .
H58 H 0.3622 0.6099 -0.1464 0.029 Uiso 1 1 calc R . .
C59 C 0.4142(3) 0.64145(19) 0.0147(3) 0.0297(13) Uiso 1 1 d . . .
H59 H 0.4524 0.6557 0.0432 0.036 Uiso 1 1 calc R . .
C60 C 0.3607(3) 0.62703(19) 0.0492(3) 0.0328(14) Uiso 1 1 d . . .
H60 H 0.3626 0.6311 0.1004 0.039 Uiso 1 1 calc R . .
C61 C 0.5434(3) 0.56915(18) -0.1398(3) 0.0258(12) Uiso 1 1 d . . .
C62 C 0.6129(3) 0.5626(2) -0.1112(3) 0.0343(14) Uiso 1 1 d . . .
H62 H 0.6471 0.5829 -0.1192 0.041 Uiso 1 1 calc R . .
C63 C 0.6326(4) 0.5262(2) -0.0708(4) 0.0489(18) Uiso 1 1 d . . .
H63 H 0.6801 0.5219 -0.0497 0.059 Uiso 1 1 calc R . .
C64 C 0.5830(4) 0.4966(3) -0.0616(4) 0.0507(18) Uiso 1 1 d . . .
H64 H 0.5968 0.4717 -0.0344 0.061 Uiso 1 1 calc R . .
C65 C 0.5148(4) 0.5021(3) -0.0906(4) 0.0521(19) Uiso 1 1 d . . .
H65 H 0.4813 0.4810 -0.0841 0.062 Uiso 1 1 calc R . .
C66 C 0.4941(3) 0.5388(2) -0.1299(3) 0.0361(14) Uiso 1 1 d . . .
H66 H 0.4463 0.5430 -0.1500 0.043 Uiso 1 1 calc R . .
C67 C 0.3453(3) 0.7028(2) -0.2068(4) 0.0377(15) Uiso 1 1 d . . .
C68 C 0.2968(4) 0.7069(3) -0.1586(5) 0.060(2) Uiso 1 1 d . . .
H68 H 0.3102 0.7210 -0.1131 0.072 Uiso 1 1 calc R . .
C69 C 0.2306(6) 0.6911(3) -0.1757(6) 0.084(3) Uiso 1 1 d . . .
H69 H 0.1979 0.6939 -0.1427 0.100 Uiso 1 1 calc R . .
C70 C 0.2138(5) 0.6722(3) -0.2373(5) 0.071(2) Uiso 1 1 d . . .
H70 H 0.1679 0.6609 -0.2476 0.085 Uiso 1 1 calc R . .
C71 C 0.2555(5) 0.6669(3) -0.2895(6) 0.078(3) Uiso 1 1 d . . .
H71 H 0.2387 0.6534 -0.3348 0.093 Uiso 1 1 calc R . .
C72 C 0.3273(4) 0.6831(3) -0.2731(4) 0.057(2) Uiso 1 1 d . . .
H72 H 0.3595 0.6800 -0.3065 0.069 Uiso 1 1 calc R . .
C73 C 0.6137(3) 0.67591(17) 0.0331(3) 0.0217(11) Uiso 1 1 d . . .
C74 C 0.6599(4) 0.6936(2) 0.0892(4) 0.0490(18) Uiso 1 1 d . . .
H74 H 0.6613 0.7234 0.0955 0.059 Uiso 1 1 calc R . .
C75 C 0.7047(4) 0.6680(3) 0.1367(4) 0.0546(19) Uiso 1 1 d . . .
H75 H 0.7372 0.6804 0.1746 0.066 Uiso 1 1 calc R . .
C76 C 0.7020(4) 0.6251(2) 0.1289(4) 0.0403(15) Uiso 1 1 d . . .
H76 H 0.7322 0.6077 0.1619 0.048 Uiso 1 1 calc R . .
C77 C 0.6557(3) 0.6071(2) 0.0736(3) 0.0358(14) Uiso 1 1 d . . .
H77 H 0.6539 0.5773 0.0681 0.043 Uiso 1 1 calc R . .
C78 C 0.6117(3) 0.63263(19) 0.0256(3) 0.0325(14) Uiso 1 1 d . . .
H78 H 0.5799 0.6201 -0.0128 0.039 Uiso 1 1 calc R . .
C79 C 0.6405(3) 0.55681(18) -0.3427(3) 0.0262(12) Uiso 1 1 d . . .
C80 C 0.5739(3) 0.54139(19) -0.3369(3) 0.0320(13) Uiso 1 1 d . . .
H80 H 0.5495 0.5525 -0.3003 0.038 Uiso 1 1 calc R . .
C81 C 0.5430(4) 0.5102(2) -0.3838(3) 0.0388(15) Uiso 1 1 d . . .
H81 H 0.4976 0.5002 -0.3792 0.047 Uiso 1 1 calc R . .
C82 C 0.5773(4) 0.4935(2) -0.4369(4) 0.0417(16) Uiso 1 1 d . . .
H82 H 0.5558 0.4724 -0.4696 0.050 Uiso 1 1 calc R . .
C83 C 0.6437(4) 0.5081(2) -0.4418(4) 0.0471(17) Uiso 1 1 d . . .
H83 H 0.6684 0.4963 -0.4774 0.056 Uiso 1 1 calc R . .
C84 C 0.6744(4) 0.5392(2) -0.3960(3) 0.0384(15) Uiso 1 1 d . . .
H84 H 0.7199 0.5490 -0.4011 0.046 Uiso 1 1 calc R . .
C85 C 0.7520(3) 0.70124(17) -0.1933(3) 0.0248(12) Uiso 1 1 d . . .
C86 C 0.8176(3) 0.70412(19) -0.1505(3) 0.0330(14) Uiso 1 1 d . . .
H86 H 0.8250 0.6933 -0.1019 0.040 Uiso 1 1 calc R . .
C87 C 0.8727(4) 0.7230(2) -0.1791(4) 0.0458(17) Uiso 1 1 d . . .
H87 H 0.9172 0.7259 -0.1492 0.055 Uiso 1 1 calc R . .
C88 C 0.8632(4) 0.7376(2) -0.2503(4) 0.0479(17) Uiso 1 1 d . . .
H88 H 0.9010 0.7500 -0.2697 0.057 Uiso 1 1 calc R . .
C89 C 0.7992(4) 0.7340(2) -0.2926(4) 0.0425(16) Uiso 1 1 d . . .
H89 H 0.7927 0.7441 -0.3417 0.051 Uiso 1 1 calc R . .
C90 C 0.7429(3) 0.71590(19) -0.2651(3) 0.0320(13) Uiso 1 1 d . . .
H90 H 0.6986 0.7136 -0.2954 0.038 Uiso 1 1 calc R . .
C91 C 0.4855(3) 0.66788(16) -0.4035(3) 0.0207(11) Uiso 1 1 d . . .
C92 C 0.4595(3) 0.69253(19) -0.4638(3) 0.0293(13) Uiso 1 1 d . . .
H92 H 0.4780 0.7201 -0.4683 0.035 Uiso 1 1 calc R . .
C93 C 0.4072(3) 0.6779(2) -0.5176(3) 0.0351(14) Uiso 1 1 d . . .
H93 H 0.3898 0.6952 -0.5585 0.042 Uiso 1 1 calc R . .
C94 C 0.3807(3) 0.6378(2) -0.5111(3) 0.0363(14) Uiso 1 1 d . . .
H94 H 0.3448 0.6274 -0.5478 0.044 Uiso 1 1 calc R . .
C95 C 0.4059(3) 0.6129(2) -0.4518(3) 0.0352(14) Uiso 1 1 d . . .
H95 H 0.3873 0.5853 -0.4481 0.042 Uiso 1 1 calc R . .
C96 C 0.4577(3) 0.62750(19) -0.3977(3) 0.0301(13) Uiso 1 1 d . . .
H96 H 0.4745 0.6102 -0.3566 0.036 Uiso 1 1 calc R . .
C97 C 0.5560(3) 0.8253(2) -0.1993(3) 0.0342(14) Uiso 1 1 d . . .
C98 C 0.5362(4) 0.8371(2) -0.1336(4) 0.0489(18) Uiso 1 1 d . . .
H98 H 0.5403 0.8179 -0.0936 0.059 Uiso 1 1 calc R . .
C99 C 0.5099(5) 0.8784(3) -0.1267(5) 0.069(2) Uiso 1 1 d . . .
H99 H 0.4971 0.8874 -0.0816 0.082 Uiso 1 1 calc R . .
C100 C 0.5032(5) 0.9045(3) -0.1844(5) 0.072(2) Uiso 1 1 d . . .
H100 H 0.4849 0.9320 -0.1793 0.086 Uiso 1 1 calc R . .
C101 C 0.5211(5) 0.8936(3) -0.2492(5) 0.069(2) Uiso 1 1 d . . .
H101 H 0.5146 0.9130 -0.2890 0.083 Uiso 1 1 calc R . .
C102 C 0.5495(4) 0.8533(2) -0.2581(4) 0.0456(17) Uiso 1 1 d . . .
H102 H 0.5640 0.8455 -0.3031 0.055 Uiso 1 1 calc R . .
C103 C 0.3458(3) 0.79133(19) -0.3157(3) 0.0313(13) Uiso 1 1 d . . .
C104 C 0.2793(4) 0.7756(2) -0.3419(4) 0.0434(16) Uiso 1 1 d . . .
H104 H 0.2721 0.7580 -0.3842 0.052 Uiso 1 1 calc R . .
C105 C 0.2234(4) 0.7856(2) -0.3062(4) 0.0507(18) Uiso 1 1 d . . .
H105 H 0.1783 0.7746 -0.3242 0.061 Uiso 1 1 calc R . .
C106 C 0.2324(4) 0.8105(2) -0.2468(4) 0.0501(18) Uiso 1 1 d . . .
H106 H 0.1939 0.8169 -0.2225 0.060 Uiso 1 1 calc R . .
C107 C 0.2979(4) 0.8268(2) -0.2210(4) 0.0467(17) Uiso 1 1 d . . .
H107 H 0.3043 0.8448 -0.1793 0.056 Uiso 1 1 calc R . .
C108 C 0.3542(4) 0.8171(2) -0.2559(3) 0.0371(15) Uiso 1 1 d . . .
H108 H 0.3990 0.8286 -0.2379 0.044 Uiso 1 1 calc R . .
C109 C 0.6759(3) 0.80089(17) 0.0145(3) 0.0254(12) Uiso 1 1 d . . .
H109 H 0.6322 0.7951 0.0295 0.030 Uiso 1 1 calc R . .
C110 C 0.7181(3) 0.83149(18) 0.0513(3) 0.0256(12) Uiso 1 1 d . . .
H110 H 0.7032 0.8464 0.0907 0.031 Uiso 1 1 calc R . .
C111 C 0.7827(3) 0.84050(17) 0.0305(3) 0.0238(12) Uiso 1 1 d . . .
C112 C 0.8016(3) 0.81700(18) -0.0270(3) 0.0290(13) Uiso 1 1 d . . .
H112 H 0.8458 0.8215 -0.0420 0.035 Uiso 1 1 calc R . .
C113 C 0.7563(3) 0.78737(18) -0.0620(3) 0.0286(13) Uiso 1 1 d . . .
H113 H 0.7697 0.7723 -0.1021 0.034 Uiso 1 1 calc R . .
C114 C 0.8668(3) 0.90004(18) 0.0248(3) 0.0280(12) Uiso 1 1 d . . .
H114 H 0.8676 0.8938 -0.0254 0.034 Uiso 1 1 calc R . .
C115 C 0.8278(3) 0.87502(17) 0.0653(3) 0.0238(12) Uiso 1 1 d . . .
C116 C 0.8316(3) 0.88428(18) 0.1399(3) 0.0266(12) Uiso 1 1 d . . .
H116 H 0.8081 0.8670 0.1704 0.032 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.051(4) . ?
Zn1 S2 2.3142(14) . ?
Zn1 S3 2.3196(15) . ?
Zn1 S1 2.3251(15) . ?
Zn2 N3 2.056(4) . ?
Zn2 S1 2.3216(15) . ?
Zn2 S5 2.3414(16) . ?
Zn2 S4 2.3586(15) . ?
Zn3 S6 2.2687(14) . ?
Zn3 S7 2.3536(15) . ?
Zn3 S4 2.3762(14) . ?
Zn3 S2 2.4083(14) . ?
Zn4 S8 2.2599(17) . ?
Zn4 S7 2.3176(15) . ?
Zn4 S3 2.3709(15) . ?
Zn4 S5 2.3972(16) . ?
Zn5 N2 2.041(4) . ?
Zn5 S9 2.3230(14) . ?
Zn5 S10 2.3266(15) . ?
Zn5 S11 2.3394(14) . ?
Zn6 S12 2.2621(15) . ?
Zn6 S9 2.3571(14) . ?
Zn6 S14 2.3688(14) . ?
Zn6 S13 2.4236(14) . ?
Zn7 N4 2.060(4) . ?
Zn7 S15 2.3187(15) . ?
Zn7 S13 2.3440(15) . ?
Zn7 S11 2.3522(14) . ?
Zn8 S16 2.2501(17) . ?
Zn8 S10 2.3671(15) . ?
Zn8 S14 2.3677(15) . ?
Zn8 S15 2.3891(15) . ?
S1 C1 1.785(6) . ?
S2 C7 1.786(5) . ?
S3 C13 1.797(7) . ?
S4 C19 1.782(6) . ?
S5 C25 1.788(6) . ?
S6 C31 1.773(5) . ?
S7 C37 1.782(5) . ?
S8 C43 1.724(8) . ?
S9 C61 1.783(6) . ?
S10 C67 1.767(7) . ?
S11 C73 1.788(5) . ?
S12 C79 1.768(6) . ?
S13 C85 1.783(6) . ?
S14 C91 1.783(5) . ?
S15 C97 1.770(6) . ?
S16 C103 1.781(6) . ?
N1 C51 1.334(7) . ?
N1 C55 1.336(8) . ?
N2 C58 1.335(7) . ?
N2 C59 1.343(7) . ?
N3 C50 1.344(7) . ?
N3 C49 1.351(7) . ?
N4 C113 1.342(7) . ?
N4 C109 1.351(7) . ?
C1 C2 1.371(9) . ?
C1 C6 1.372(8) . ?
C2 C3 1.392(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.385(8) . ?
C7 C8 1.388(8) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.353(10) . ?
C13 C18 1.397(13) . ?
C14 C15 1.394(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.326(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.363(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.446(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.388(9) . ?
C19 C24 1.391(8) . ?
C20 C21 1.418(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.340(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.383(8) . ?
C25 C26 1.403(8) . ?
C26 C27 1.386(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.353(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.379(8) . ?
C31 C36 1.395(7) . ?
C32 C33 1.384(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.385(8) . ?
C37 C38 1.389(8) . ?
C38 C39 1.391(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C116 1.377(8) 2_645 ?
C49 H49 0.9500 . ?
C50 C114 1.372(8) 2_645 ?
C50 H50 0.9500 . ?
C51 C52 1.377(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(9) . ?
C53 C56 1.488(8) . ?
C54 C55 1.385(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C60 1.386(8) . ?
C56 C57 1.389(7) . ?
C57 C58 1.380(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.375(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.380(8) . ?
C61 C66 1.386(8) . ?
C62 C63 1.392(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.368(10) . ?
C67 C68 1.398(10) . ?
C68 C69 1.366(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.279(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.362(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.467(12) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.374(9) . ?
C73 C78 1.376(8) . ?
C74 C75 1.391(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.362(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.371(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.385(9) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.384(8) . ?
C79 C80 1.398(8) . ?
C80 C81 1.385(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.373(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.381(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.371(9) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.388(8) . ?
C85 C90 1.389(8) . ?
C86 C87 1.398(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.376(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.360(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.396(9) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.388(8) . ?
C91 C96 1.396(8) . ?
C92 C93 1.379(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.380(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.373(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.379(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.381(9) . ?
C97 C102 1.391(9) . ?
C98 C99 1.414(11) . ?
C98 H98 0.9500 . ?
C99 C100 1.338(12) . ?
C99 H99 0.9500 . ?
C100 C101 1.343(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.407(11) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C108 1.362(9) . ?
C103 C104 1.394(9) . ?
C104 C105 1.389(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.339(10) . ?
C105 H105 0.9500 . ?
C106 C107 1.382(10) . ?
C106 H106 0.9500 . ?
C107 C108 1.385(9) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.374(8) . ?
C109 H109 0.9500 . ?
C110 C111 1.395(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.392(8) . ?
C111 C115 1.480(8) . ?
C112 C113 1.373(8) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C50 1.372(8) 2_655 ?
C114 C115 1.390(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.398(7) . ?
C116 C49 1.377(8) 2_655 ?
C116 H116 0.9500 . ?

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 S2 121.49(13) . . ?
N1 Zn1 S3 101.63(13) . . ?
S2 Zn1 S3 121.84(5) . . ?
N1 Zn1 S1 99.13(14) . . ?
S2 Zn1 S1 96.57(5) . . ?
S3 Zn1 S1 114.21(6) . . ?
N3 Zn2 S1 100.23(13) . . ?
N3 Zn2 S5 116.43(13) . . ?
S1 Zn2 S5 124.75(6) . . ?
N3 Zn2 S4 108.43(13) . . ?
S1 Zn2 S4 106.16(5) . . ?
S5 Zn2 S4 99.89(5) . . ?
S6 Zn3 S7 109.59(5) . . ?
S6 Zn3 S4 117.43(5) . . ?
S7 Zn3 S4 107.20(5) . . ?
S6 Zn3 S2 108.16(5) . . ?
S7 Zn3 S2 108.30(5) . . ?
S4 Zn3 S2 105.81(5) . . ?
S8 Zn4 S7 108.67(6) . . ?
S8 Zn4 S3 110.71(6) . . ?
S7 Zn4 S3 103.25(5) . . ?
S8 Zn4 S5 118.63(6) . . ?
S7 Zn4 S5 105.00(5) . . ?
S3 Zn4 S5 109.33(5) . . ?
N2 Zn5 S9 103.41(13) . . ?
N2 Zn5 S10 109.78(13) . . ?
S9 Zn5 S10 110.11(5) . . ?
N2 Zn5 S11 108.29(12) . . ?
S9 Zn5 S11 130.02(5) . . ?
S10 Zn5 S11 94.32(5) . . ?
S12 Zn6 S9 119.15(6) . . ?
S12 Zn6 S14 119.07(6) . . ?
S9 Zn6 S14 103.94(5) . . ?
S12 Zn6 S13 99.54(5) . . ?
S9 Zn6 S13 105.25(5) . . ?
S14 Zn6 S13 108.69(5) . . ?
N4 Zn7 S15 104.79(14) . . ?
N4 Zn7 S13 116.22(14) . . ?
S15 Zn7 S13 100.49(5) . . ?
N4 Zn7 S11 105.03(13) . . ?
S15 Zn7 S11 125.22(5) . . ?
S13 Zn7 S11 105.87(5) . . ?
S16 Zn8 S10 110.57(6) . . ?
S16 Zn8 S14 109.68(6) . . ?
S10 Zn8 S14 122.57(5) . . ?
S16 Zn8 S15 119.15(7) . . ?
S10 Zn8 S15 99.92(5) . . ?
S14 Zn8 S15 94.38(5) . . ?
C1 S1 Zn2 110.15(19) . . ?
C1 S1 Zn1 100.95(19) . . ?
Zn2 S1 Zn1 106.14(6) . . ?
C7 S2 Zn1 110.54(18) . . ?
C7 S2 Zn3 111.41(18) . . ?
Zn1 S2 Zn3 106.98(5) . . ?
C13 S3 Zn1 103.3(2) . . ?
C13 S3 Zn4 107.4(2) . . ?
Zn1 S3 Zn4 111.27(6) . . ?
C19 S4 Zn2 104.4(2) . . ?
C19 S4 Zn3 110.4(2) . . ?
Zn2 S4 Zn3 108.90(6) . . ?
C25 S5 Zn2 110.5(2) . . ?
C25 S5 Zn4 104.7(2) . . ?
Zn2 S5 Zn4 109.37(6) . . ?
C31 S6 Zn3 104.83(18) . . ?
C37 S7 Zn4 105.66(18) . . ?
C37 S7 Zn3 108.38(18) . . ?
Zn4 S7 Zn3 117.34(6) . . ?
C43 S8 Zn4 108.4(3) . . ?
C61 S9 Zn5 108.85(19) . . ?
C61 S9 Zn6 108.83(19) . . ?
Zn5 S9 Zn6 108.75(6) . . ?
C67 S10 Zn5 101.4(2) . . ?
C67 S10 Zn8 112.1(2) . . ?
Zn5 S10 Zn8 110.98(6) . . ?
C73 S11 Zn5 108.76(18) . . ?
C73 S11 Zn7 103.65(18) . . ?
Zn5 S11 Zn7 98.97(5) . . ?
C79 S12 Zn6 109.8(2) . . ?
C85 S13 Zn7 104.92(19) . . ?
C85 S13 Zn6 107.88(18) . . ?
Zn7 S13 Zn6 113.97(6) . . ?
C91 S14 Zn8 102.93(18) . . ?
C91 S14 Zn6 114.08(18) . . ?
Zn8 S14 Zn6 110.19(6) . . ?
C97 S15 Zn7 114.2(2) . . ?
C97 S15 Zn8 100.5(2) . . ?
Zn7 S15 Zn8 109.12(6) . . ?
C103 S16 Zn8 102.6(2) . . ?
C51 N1 C55 117.3(5) . . ?
C51 N1 Zn1 124.0(4) . . ?
C55 N1 Zn1 117.6(4) . . ?
C58 N2 C59 117.4(5) . . ?
C58 N2 Zn5 119.5(4) . . ?
C59 N2 Zn5 122.5(4) . . ?
C50 N3 C49 117.0(5) . . ?
C50 N3 Zn2 123.9(4) . . ?
C49 N3 Zn2 119.1(4) . . ?
C113 N4 C109 117.5(5) . . ?
C113 N4 Zn7 118.1(4) . . ?
C109 N4 Zn7 124.1(4) . . ?
C2 C1 C6 121.0(6) . . ?
C2 C1 S1 120.0(5) . . ?
C6 C1 S1 119.0(5) . . ?
C1 C2 C3 119.4(7) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C12 C7 C8 119.5(5) . . ?
C12 C7 S2 121.9(4) . . ?
C8 C7 S2 118.5(4) . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C14 C13 C18 119.6(8) . . ?
C14 C13 S3 124.2(6) . . ?
C18 C13 S3 115.3(7) . . ?
C13 C14 C15 122.2(8) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 119.0(10) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.1(12) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.9(13) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 114.9(11) . . ?
C13 C18 H18 122.5 . . ?
C17 C18 H18 122.5 . . ?
C20 C19 C24 118.2(6) . . ?
C20 C19 S4 119.7(5) . . ?
C24 C19 S4 122.0(5) . . ?
C19 C20 C21 119.4(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.9(8) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C19 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C30 C25 C26 119.3(6) . . ?
C30 C25 S5 119.3(5) . . ?
C26 C25 S5 121.1(5) . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 119.4(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.4(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.0(6) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 118.1(5) . . ?
C32 C31 S6 120.2(4) . . ?
C36 C31 S6 121.6(4) . . ?
C31 C32 C33 121.5(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.2(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.3(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C37 C38 119.6(5) . . ?
C42 C37 S7 122.3(4) . . ?
C38 C37 S7 118.1(4) . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.6(6) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 119.6(6) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 S8 107.3(7) . . ?
C48 C43 S8 132.5(7) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
N3 C49 C116 123.7(5) . 2_645 ?
N3 C49 H49 118.2 . . ?
C116 C49 H49 118.2 2_645 . ?
N3 C50 C114 123.0(5) . 2_645 ?
N3 C50 H50 118.5 . . ?
C114 C50 H50 118.5 2_645 . ?
N1 C51 C52 123.1(5) . . ?
N1 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C51 C52 C53 119.9(5) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 117.0(6) . . ?
C54 C53 C56 120.0(5) . . ?
C52 C53 C56 122.9(5) . . ?
C53 C54 C55 119.9(6) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
N1 C55 C54 122.6(6) . . ?
N1 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C60 C56 C57 117.4(5) . . ?
C60 C56 C53 121.7(5) . . ?
C57 C56 C53 120.7(5) . . ?
C58 C57 C56 119.3(5) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
N2 C58 C57 123.1(5) . . ?
N2 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
N2 C59 C60 122.8(5) . . ?
N2 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C56 119.7(6) . . ?
C59 C60 H60 120.1 . . ?
C56 C60 H60 120.1 . . ?
C62 C61 C66 119.8(6) . . ?
C62 C61 S9 122.3(5) . . ?
C66 C61 S9 117.9(4) . . ?
C61 C62 C63 119.7(6) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 119.6(7) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 121.5(8) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 119.6(7) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 119.9(6) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C72 C67 C68 120.7(7) . . ?
C72 C67 S10 122.2(6) . . ?
C68 C67 S10 117.1(5) . . ?
C69 C68 C67 121.2(8) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C70 C69 C68 118.3(10) . . ?
C70 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C69 C70 C71 126.2(11) . . ?
C69 C70 H70 116.9 . . ?
C71 C70 H70 116.9 . . ?
C70 C71 C72 117.4(9) . . ?
C70 C71 H71 121.3 . . ?
C72 C71 H71 121.3 . . ?
C67 C72 C71 116.2(8) . . ?
C67 C72 H72 121.9 . . ?
C71 C72 H72 121.9 . . ?
C74 C73 C78 119.0(6) . . ?
C74 C73 S11 119.9(5) . . ?
C78 C73 S11 121.2(4) . . ?
C73 C74 C75 120.3(7) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 120.2(8) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C77 120.0(7) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C78 119.8(6) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C73 C78 C77 120.7(6) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C84 C79 C80 117.5(6) . . ?
C84 C79 S12 119.2(5) . . ?
C80 C79 S12 123.2(4) . . ?
C81 C80 C79 120.9(6) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C82 C81 C80 120.6(6) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C81 C82 C83 118.6(7) . . ?
C81 C82 H82 120.7 . . ?
C83 C82 H82 120.7 . . ?
C84 C83 C82 121.2(7) . . ?
C84 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C83 C84 C79 121.1(6) . . ?
C83 C84 H84 119.4 . . ?
C79 C84 H84 119.4 . . ?
C86 C85 C90 119.1(5) . . ?
C86 C85 S13 118.5(4) . . ?
C90 C85 S13 122.4(4) . . ?
C85 C86 C87 119.9(6) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C88 C87 C86 120.6(7) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C89 C88 C87 119.5(7) . . ?
C89 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
C88 C89 C90 121.2(7) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C89 119.8(6) . . ?
C85 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C92 C91 C96 118.7(5) . . ?
C92 C91 S14 117.8(4) . . ?
C96 C91 S14 123.4(4) . . ?
C93 C92 C91 121.3(6) . . ?
C93 C92 H92 119.3 . . ?
C91 C92 H92 119.3 . . ?
C92 C93 C94 119.1(6) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
C95 C94 C93 120.4(6) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 120.8(6) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C95 C96 C91 119.7(6) . . ?
C95 C96 H96 120.2 . . ?
C91 C96 H96 120.2 . . ?
C98 C97 C102 120.6(6) . . ?
C98 C97 S15 122.4(5) . . ?
C102 C97 S15 117.0(5) . . ?
C97 C98 C99 118.9(7) . . ?
C97 C98 H98 120.6 . . ?
C99 C98 H98 120.6 . . ?
C100 C99 C98 119.3(9) . . ?
C100 C99 H99 120.3 . . ?
C98 C99 H99 120.3 . . ?
C99 C100 C101 122.9(10) . . ?
C99 C100 H100 118.5 . . ?
C101 C100 H100 118.5 . . ?
C100 C101 C102 119.9(9) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C97 C102 C101 118.3(7) . . ?
C97 C102 H102 120.8 . . ?
C101 C102 H102 120.8 . . ?
C108 C103 C104 118.7(6) . . ?
C108 C103 S16 122.9(5) . . ?
C104 C103 S16 118.4(5) . . ?
C105 C104 C103 120.0(7) . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C104 120.9(7) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 119.6(7) . . ?
C105 C106 H106 120.2 . . ?
C107 C106 H106 120.2 . . ?
C108 C107 C106 120.3(7) . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C103 C108 C107 120.5(6) . . ?
C103 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
N4 C109 C110 122.8(5) . . ?
N4 C109 H109 118.6 . . ?
C110 C109 H109 118.6 . . ?
C109 C110 C111 119.7(5) . . ?
C109 C110 H110 120.1 . . ?
C111 C110 H110 120.1 . . ?
C112 C111 C110 117.2(5) . . ?
C112 C111 C115 121.0(5) . . ?
C110 C111 C115 121.7(5) . . ?
C113 C112 C111 119.9(5) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
N4 C113 C112 123.0(5) . . ?
N4 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
C50 C114 C115 120.0(5) 2_655 . ?
C50 C114 H114 120.0 2_655 . ?
C115 C114 H114 120.0 . . ?
C114 C115 C116 117.6(5) . . ?
C114 C115 C111 121.4(5) . . ?
C116 C115 C111 121.0(5) . . ?
C49 C116 C115 118.7(5) 2_655 . ?
C49 C116 H116 120.6 2_655 . ?
C115 C116 H116 120.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.463
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.128

#===END
