# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 879914'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H52 N4 O4 S4 Zn2'
_chemical_formula_weight         1104.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   17.3142(4)
_cell_length_b                   21.4484(6)
_cell_length_c                   15.5983(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0390(10)
_cell_angle_gamma                90.00
_cell_volume                     5791.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6422
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'APEX II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            56985
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         28.69
_reflns_number_total             14533
_reflns_number_gt                9565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPERP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1273P)²+8.1341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14533
_refine_ls_number_parameters     685
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2470
_refine_ls_wR_factor_gt          0.2239
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.021

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 0.484110(12) 1.254318(9) -0.077996(12) 0.04483(5) Uani 1 1 d . . .
Zn2 Zn -0.039286(14) 1.206946(12) 0.539657(15) 0.05830(7) Uani 1 1 d . . .
S2 S -0.12380(4) 1.13195(4) 0.58183(4) 0.0871(2) Uani 1 1 d U . .
S3 S 0.39166(3) 1.31128(2) -0.15074(3) 0.05527(13) Uani 1 1 d . . .
S4 S 0.58226(3) 1.19758(2) -0.13684(3) 0.05609(14) Uani 1 1 d . . .
O3 O 0.29574(7) 1.07364(6) 0.14626(9) 0.0575(4) Uani 1 1 d . . .
O1 O 0.18517(8) 0.90930(7) 0.19519(8) 0.0624(4) Uani 1 1 d . . .
O4 O 0.21194(7) 1.07252(6) 0.33062(9) 0.0535(4) Uani 1 1 d . . .
O2 O 0.36493(7) 0.92792(6) 0.30610(7) 0.0469(3) Uani 1 1 d . . .
N4 N 0.04379(9) 1.16807(8) 0.46019(11) 0.0573(5) Uani 1 1 d . . .
N3 N 0.42324(9) 1.19526(7) 0.00129(10) 0.0486(4) Uani 1 1 d . . .
N2 N 0.46534(9) 0.81061(7) 0.48641(9) 0.0485(4) Uani 1 1 d . . .
N1 N 0.08830(10) 0.77237(8) 0.04146(10) 0.0590(5) Uani 1 1 d . . .
C56 C 0.26577(10) 0.99253(7) 0.24332(10) 0.0393(4) Uani 1 1 d . . .
C55 C 0.32906(10) 1.03742(8) 0.21552(11) 0.0425(4) Uani 1 1 d . . .
H55A H 0.3447 1.0643 0.2627 0.051 Uiso 1 1 calc R . .
H55B H 0.3739 1.0146 0.1963 0.051 Uiso 1 1 calc R . .
C54 C 0.39437(10) 0.88952(7) 0.36812(10) 0.0422(4) Uani 1 1 d . . .
C53 C 0.24780(11) 0.94752(8) 0.16919(11) 0.0465(5) Uani 1 1 d . . .
H53A H 0.2337 0.9706 0.1178 0.056 Uiso 1 1 calc R . .
H53B H 0.2926 0.9221 0.1572 0.056 Uiso 1 1 calc R . .
C52 C 0.41896(10) 1.12313(8) 0.11894(11) 0.0465(5) Uani 1 1 d . . .
H52A H 0.4450 1.1030 0.1636 0.056 Uiso 1 1 calc R . .
C51 C 0.15488(10) 1.10327(8) 0.36868(12) 0.0478(5) Uani 1 1 d . . .
C50 C 0.29245(10) 0.95637(8) 0.32327(10) 0.0424(4) Uani 1 1 d . . .
H50A H 0.2977 0.9845 0.3717 0.051 Uiso 1 1 calc R . .
H50B H 0.2547 0.9247 0.3372 0.051 Uiso 1 1 calc R . .
C49 C 0.34115(10) 1.11296(8) 0.10300(12) 0.0461(5) Uani 1 1 d . . .
C48 C 0.19188(10) 1.02713(8) 0.26580(11) 0.0448(4) Uani 1 1 d . . .
H48A H 0.1703 1.0477 0.2154 0.054 Uiso 1 1 calc R . .
H48B H 0.1538 0.9982 0.2873 0.054 Uiso 1 1 calc R . .
C47 C 0.34455(12) 1.25684(9) -0.21896(12) 0.0553(5) Uani 1 1 d . . .
C46 C 0.62610(11) 1.24675(9) -0.21329(12) 0.0515(5) Uani 1 1 d . . .
C45 C 0.15638(11) 0.86607(9) 0.14114(12) 0.0521(5) Uani 1 1 d . . .
C44 C 0.07711(11) 1.09808(10) 0.34793(13) 0.0561(6) Uani 1 1 d . . .
H44A H 0.0605 1.0726 0.3031 0.067 Uiso 1 1 calc R . .
C43 C 0.49983(11) 0.82725(10) 0.41496(13) 0.0549(5) Uani 1 1 d . . .
H43A H 0.5491 0.8119 0.4051 0.066 Uiso 1 1 calc R . .
C42 C 0.34674(12) 1.18608(10) -0.01131(14) 0.0636(6) Uani 1 1 d . . .
H42A H 0.3214 1.2088 -0.0541 0.076 Uiso 1 1 calc R . .
C41 C 0.39453(13) 0.83361(11) 0.49827(14) 0.0701(6) Uani 1 1 d . . .
H41A H 0.3689 0.8222 0.5478 0.084 Uiso 1 1 calc R . .
C40 C 0.45640(11) 1.16440(9) 0.06600(12) 0.0501(5) Uani 1 1 d . . .
H40A H 0.5088 1.1711 0.0764 0.060 Uiso 1 1 calc R . .
C39 C 0.06484(14) 0.78471(12) 0.12006(15) 0.0790(7) Uani 1 1 d . . .
H39A H 0.0248 0.7609 0.1418 0.095 Uiso 1 1 calc R . .
C38 C 0.46664(11) 0.86603(9) 0.35438(12) 0.0527(5) Uani 1 1 d . . .
H38A H 0.4929 0.8761 0.3048 0.063 Uiso 1 1 calc R . .
C37 C 0.02543(12) 1.13118(11) 0.39462(14) 0.0652(6) Uani 1 1 d . . .
H37A H -0.0266 1.1276 0.3794 0.078 Uiso 1 1 calc R . .
C36 C 0.35737(12) 0.87300(10) 0.44200(13) 0.0648(6) Uani 1 1 d . . .
H36A H 0.3083 0.8882 0.4535 0.078 Uiso 1 1 calc R . .
C35 C 0.59403(14) 1.30201(11) -0.24265(16) 0.0702(7) Uani 1 1 d . . .
H35A H 0.5468 1.3150 -0.2216 0.084 Uiso 1 1 calc R . .
C34 C 0.11953(12) 1.17427(10) 0.47827(15) 0.0628(6) Uani 1 1 d . . .
H34A H 0.1344 1.2008 0.5227 0.075 Uiso 1 1 calc R . .
C33 C 0.18255(14) 0.85289(12) 0.06173(14) 0.0835(7) Uani 1 1 d . . .
H33A H 0.2236 0.8750 0.0391 0.100 Uiso 1 1 calc R . .
C32 C 0.30472(12) 1.14486(11) 0.03589(15) 0.0698(6) Uani 1 1 d . . .
H32A H 0.2526 1.1383 0.0233 0.084 Uiso 1 1 calc R . .
C31 C 0.37146(14) 1.19843(11) -0.23529(16) 0.0701(7) Uani 1 1 d . . .
H31A H 0.4183 1.1858 -0.2109 0.084 Uiso 1 1 calc R . .
C30 C 0.09614(14) 0.83057(12) 0.17113(14) 0.0818(7) Uani 1 1 d . . .
H30A H 0.0769 0.8377 0.2256 0.098 Uiso 1 1 calc R . .
C29 C 0.17658(12) 1.14324(10) 0.43432(15) 0.0644(6) Uani 1 1 d . . .
H29A H 0.2284 1.1492 0.4486 0.077 Uiso 1 1 calc R . .
C28 C 0.4278(3) 0.4808(2) 1.0294(3) 0.1637(18) Uani 1 1 d . . .
H28A H 0.3799 0.4697 1.0507 0.196 Uiso 1 1 calc R . .
C27 C 0.5219(3) 0.48075(16) 0.9256(3) 0.1527(18) Uani 1 1 d . . .
C26 C 0.2330(2) 1.23405(19) -0.3070(3) 0.1666(11) Uani 1 1 d U . .
H26A H 0.1855 1.2461 -0.3303 0.200 Uiso 1 1 calc R . .
C25 C 0.2601(2) 1.17542(17) -0.3240(2) 0.1325(9) Uani 1 1 d U . .
H25A H 0.2319 1.1485 -0.3592 0.159 Uiso 1 1 calc R . .
C24 C -0.18944(19) 1.1208(2) 0.4216(2) 0.1199(8) Uani 1 1 d U . .
H24A H -0.2010 1.1631 0.4258 0.144 Uiso 1 1 calc R . .
C23 C 0.4510(3) 0.46158(14) 0.9572(2) 0.1437(14) Uani 1 1 d . . .
H23A H 0.4202 0.4344 0.9251 0.172 Uiso 1 1 calc R . .
C22 C -0.15030(18) 1.09335(15) 0.48874(18) 0.0948(7) Uani 1 1 d U . .
C21 C 0.7317(2) 1.26246(16) -0.3086(2) 0.1216(11) Uani 1 1 d . . .
H21A H 0.7782 1.2487 -0.3307 0.146 Uiso 1 1 calc R . .
C20 C 0.27386(18) 1.27580(16) -0.2563(2) 0.1152(11) Uani 1 1 d . . .
H20A H 0.2550 1.3158 -0.2471 0.138 Uiso 1 1 calc R . .
C19 C 0.7001(2) 1.31789(16) -0.3363(2) 0.1084(11) Uani 1 1 d . . .
H19A H 0.7253 1.3415 -0.3773 0.130 Uiso 1 1 calc R . .
C18 C 0.32992(17) 1.15674(14) -0.28830(18) 0.0885(9) Uani 1 1 d . . .
H18A H 0.3492 1.1171 -0.2992 0.106 Uiso 1 1 calc R . .
C17 C 0.69432(17) 1.22716(12) -0.24813(19) 0.0880(9) Uani 1 1 d . . .
H17A H 0.7157 1.1894 -0.2306 0.106 Uiso 1 1 calc R . .
C16 C 0.14686(16) 0.80601(13) 0.01534(15) 0.0995(8) Uani 1 1 d . . .
H16A H 0.1657 0.7975 -0.0389 0.119 Uiso 1 1 calc R . .
C15 C 0.63147(17) 1.33876(13) -0.30371(17) 0.0853(9) Uani 1 1 d . . .
H15A H 0.6103 1.3765 -0.3218 0.102 Uiso 1 1 calc R . .
C14 C -0.1555(6) 0.9977(3) 0.4063(4) 0.301(5) Uani 1 1 d . . .
H14A H -0.1454 0.9553 0.4016 0.361 Uiso 1 1 calc R . .
C13 C -0.1934(5) 1.0276(3) 0.3446(4) 0.282(4) Uani 1 1 d . . .
H13A H -0.2082 1.0057 0.2956 0.338 Uiso 1 1 calc R . .
C12 C -0.1298(4) 1.0323(2) 0.4821(3) 0.194(3) Uani 1 1 d . . .
H12A H -0.1001 1.0131 0.5248 0.233 Uiso 1 1 calc R . .
C11 C -0.2121(4) 1.0906(3) 0.3503(3) 0.2064(16) Uani 1 1 d U . .
H11A H -0.2391 1.1109 0.3064 0.248 Uiso 1 1 calc R . .
C10 C 0.5511(6) 0.4658(3) 0.8364(6) 0.324(5) Uani 1 1 d . . .
H10A H 0.5999 0.4861 0.8282 0.485 Uiso 1 1 calc R . .
H10B H 0.5145 0.4805 0.7941 0.485 Uiso 1 1 calc R . .
H10C H 0.5573 0.4216 0.8306 0.485 Uiso 1 1 calc R . .
S1 S 0.01537(5) 1.25581(4) 0.65449(5) 0.0950(2) Uani 1 1 d U . .
C1 C -0.0481(3) 1.3698(3) 0.6711(4) 0.115(2) Uani 0.60 1 d P A 1
H1 H -0.0861 1.3521 0.7048 0.138 Uiso 0.60 1 calc PR A 1
C2 C -0.0469(5) 1.4358(3) 0.6541(4) 0.1692(10) Uani 0.60 1 d PU A 1
H2B H -0.0862 1.4611 0.6742 0.203 Uiso 0.60 1 calc PR A 1
C3 C 0.0090(5) 1.4602(3) 0.6106(4) 0.1768(11) Uani 0.60 1 d PU A 1
H3A H 0.0110 1.5034 0.6053 0.212 Uiso 0.60 1 calc PR A 1
C4 C 0.0646(4) 1.4257(3) 0.5726(5) 0.165(3) Uani 0.60 1 d P A 1
H4A H 0.1023 1.4434 0.5385 0.197 Uiso 0.60 1 calc PR A 1
C5 C 0.0613(3) 1.3627(3) 0.5883(3) 0.1037(18) Uani 0.60 1 d P A 1
H5A H 0.0989 1.3381 0.5633 0.124 Uiso 0.60 1 calc PR A 1
C6 C 0.0094(2) 1.3335(2) 0.6358(2) 0.0698(11) Uani 0.60 1 d P A 1
C1B C 0.0670(5) 1.1386(5) 0.7017(7) 0.118(3) Uani 0.40 1 d P A 2
H1BA H 0.0457 1.1235 0.6506 0.142 Uiso 0.40 1 calc PR A 2
C2B C 0.0945(7) 1.0961(6) 0.7632(8) 0.225(5) Uani 0.40 1 d P A 2
H2BA H 0.0833 1.0538 0.7582 0.270 Uiso 0.40 1 calc PR A 2
C3B C 0.1383(6) 1.1180(5) 0.8309(7) 0.135(4) Uani 0.40 1 d P A 2
H3BA H 0.1661 1.0897 0.8645 0.162 Uiso 0.40 1 calc PR A 2
C4B C 0.1419(6) 1.1755(7) 0.8490(8) 0.193(5) Uani 0.40 1 d P A 2
H4BA H 0.1622 1.1882 0.9019 0.232 Uiso 0.40 1 calc PR A 2
C5B C 0.1147(7) 1.2217(5) 0.7876(7) 0.142(4) Uani 0.40 1 d P A 2
H5BA H 0.1253 1.2638 0.7954 0.171 Uiso 0.40 1 calc PR A 2
C6B C 0.0705(5) 1.1999(4) 0.7138(5) 0.0985(9) Uani 0.40 1 d PU A 2
C80 C 0.6005(5) 0.9931(3) 0.0715(4) 0.232(2) Uani 1 1 d U . .
H80 H 0.6461 0.9896 0.1035 0.278 Uiso 1 1 calc R . .
C81 C 0.4360(4) 0.9748(2) 0.0009(4) 0.278(2) Uani 1 1 d . . .
H81 H 0.3980 0.9466 0.0167 0.333 Uiso 1 1 calc R . .
C82 C 0.4953(3) 0.96202(15) 0.0601(2) 0.2208(18) Uani 1 1 d . . .
H82 H 0.4820 0.9333 0.1020 0.265 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 N2 2.0540(15) 2_655 ?
Zn1 N3 2.0718(15) . ?
Zn1 S4 2.2952(6) . ?
Zn1 S3 2.2972(5) . ?
Zn2 N1 2.0618(17) 2 ?
Zn2 N4 2.0895(17) . ?
Zn2 S1 2.2673(8) . ?
Zn2 S2 2.2795(8) . ?
S2 C22 1.726(3) . ?
S3 C47 1.769(2) . ?
S4 C46 1.773(2) . ?
O3 C49 1.343(2) . ?
O3 C55 1.442(2) . ?
O1 C45 1.343(2) . ?
O1 C53 1.424(2) . ?
O4 C51 1.336(2) . ?
O4 C48 1.441(2) . ?
O2 C54 1.362(2) . ?
O2 C50 1.425(2) . ?
N4 C37 1.327(3) . ?
N4 C34 1.343(3) . ?
N3 C40 1.329(2) . ?
N3 C42 1.350(3) . ?
N2 C43 1.323(2) . ?
N2 C41 1.337(3) . ?
N2 Zn1 2.0540(15) 2_645 ?
N1 C16 1.315(3) . ?
N1 C39 1.325(3) . ?
N1 Zn2 2.0618(17) 2_545 ?
C56 C48 1.525(2) . ?
C56 C55 1.527(2) . ?
C56 C50 1.533(2) . ?
C56 C53 1.534(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C54 C38 1.369(3) . ?
C54 C36 1.375(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C52 C40 1.380(3) . ?
C52 C49 1.383(2) . ?
C52 H52A 0.9300 . ?
C51 C29 1.382(3) . ?
C51 C44 1.384(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C49 C32 1.392(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 C31 1.362(3) . ?
C47 C20 1.406(4) . ?
C46 C17 1.375(3) . ?
C46 C35 1.383(3) . ?
C45 C33 1.356(3) . ?
C45 C30 1.380(3) . ?
C44 C37 1.363(3) . ?
C44 H44A 0.9300 . ?
C43 C38 1.377(3) . ?
C43 H43A 0.9300 . ?
C42 C32 1.368(3) . ?
C42 H42A 0.9300 . ?
C41 C36 1.370(3) . ?
C41 H41A 0.9300 . ?
C40 H40A 0.9300 . ?
C39 C30 1.371(3) . ?
C39 H39A 0.9300 . ?
C38 H38A 0.9300 . ?
C37 H37A 0.9300 . ?
C36 H36A 0.9300 . ?
C35 C15 1.404(4) . ?
C35 H35A 0.9300 . ?
C34 C29 1.383(3) . ?
C34 H34A 0.9300 . ?
C33 C16 1.378(3) . ?
C33 H33A 0.9300 . ?
C32 H32A 0.9300 . ?
C31 C18 1.407(4) . ?
C31 H31A 0.9300 . ?
C30 H30A 0.9300 . ?
C29 H29A 0.9300 . ?
C28 C23 1.271(6) . ?
C28 C27 1.382(6) 3_667 ?
C28 H28A 0.9300 . ?
C27 C23 1.394(7) . ?
C27 C28 1.382(6) 3_667 ?
C27 C10 1.524(10) . ?
C26 C25 1.370(5) . ?
C26 C20 1.381(5) . ?
C26 H26A 0.9300 . ?
C25 C18 1.381(5) . ?
C25 H25A 0.9300 . ?
C24 C11 1.340(6) . ?
C24 C22 1.370(5) . ?
C24 H24A 0.9300 . ?
C23 H23A 0.9300 . ?
C22 C12 1.361(6) . ?
C21 C19 1.375(5) . ?
C21 C17 1.380(5) . ?
C21 H21A 0.9300 . ?
C20 H20A 0.9300 . ?
C19 C15 1.376(4) . ?
C19 H19A 0.9300 . ?
C18 H18A 0.9300 . ?
C17 H17A 0.9300 . ?
C16 H16A 0.9300 . ?
C15 H15A 0.9300 . ?
C14 C13 1.320(10) . ?
C14 C12 1.457(8) . ?
C14 H14A 0.9300 . ?
C13 C11 1.393(9) . ?
C13 H13A 0.9300 . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
S1 C6 1.694(4) . ?
S1 C6B 1.781(8) . ?
C1 C6 1.385(7) . ?
C1 C2 1.442(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.301(11) . ?
C2 H2B 0.9300 . ?
C3 C4 1.360(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.331(7) . ?
C5 H5A 0.9300 . ?
C1B C6B 1.328(13) . ?
C1B C2B 1.402(16) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.371(17) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.268(18) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.450(17) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.449(14) . ?
C5B H5BA 0.9300 . ?
C80 C81 1.457(9) 3_675 ?
C80 C82 1.944(9) . ?
C80 H80 0.9300 . ?
C81 C80 1.457(9) 3_675 ?
C81 C82 1.395(8) . ?
C81 H81 0.9300 . ?
C82 H82 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
N2 Zn1 N3 99.16(6) 2_655 . ?
N2 Zn1 S4 106.29(5) 2_655 . ?
N3 Zn1 S4 107.63(5) . . ?
N2 Zn1 S3 108.37(5) 2_655 . ?
N3 Zn1 S3 105.22(5) . . ?
S4 Zn1 S3 126.79(2) . . ?
N1 Zn2 N4 100.82(7) 2 . ?
N1 Zn2 S1 109.36(5) 2 . ?
N4 Zn2 S1 111.79(5) . . ?
N1 Zn2 S2 113.46(5) 2 . ?
N4 Zn2 S2 110.00(5) . . ?
S1 Zn2 S2 111.05(3) . . ?
C22 S2 Zn2 104.95(11) . . ?
C47 S3 Zn1 104.81(7) . . ?
C46 S4 Zn1 106.42(7) . . ?
C49 O3 C55 118.98(14) . . ?
C45 O1 C53 119.63(14) . . ?
C51 O4 C48 118.33(14) . . ?
C54 O2 C50 116.41(13) . . ?
C37 N4 C34 116.13(18) . . ?
C37 N4 Zn2 122.49(14) . . ?
C34 N4 Zn2 121.06(14) . . ?
C40 N3 C42 116.57(16) . . ?
C40 N3 Zn1 122.72(13) . . ?
C42 N3 Zn1 120.71(13) . . ?
C43 N2 C41 116.47(17) . . ?
C43 N2 Zn1 123.46(13) . 2_645 ?
C41 N2 Zn1 120.05(13) . 2_645 ?
C16 N1 C39 115.34(19) . . ?
C16 N1 Zn2 119.62(15) . 2_545 ?
C39 N1 Zn2 125.04(15) . 2_545 ?
C48 C56 C55 111.57(13) . . ?
C48 C56 C50 107.50(13) . . ?
C55 C56 C50 110.05(13) . . ?
C48 C56 C53 108.66(14) . . ?
C55 C56 C53 108.63(13) . . ?
C50 C56 C53 110.42(13) . . ?
O3 C55 C56 105.83(13) . . ?
O3 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
O3 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
O2 C54 C38 116.27(15) . . ?
O2 C54 C36 125.23(16) . . ?
C38 C54 C36 118.50(17) . . ?
O1 C53 C56 107.02(14) . . ?
O1 C53 H53A 110.3 . . ?
C56 C53 H53A 110.3 . . ?
O1 C53 H53B 110.3 . . ?
C56 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C40 C52 C49 117.41(16) . . ?
C40 C52 H52A 121.3 . . ?
C49 C52 H52A 121.3 . . ?
O4 C51 C29 116.24(17) . . ?
O4 C51 C44 125.50(17) . . ?
C29 C51 C44 118.26(18) . . ?
O2 C50 C56 108.49(13) . . ?
O2 C50 H50A 110.0 . . ?
C56 C50 H50A 110.0 . . ?
O2 C50 H50B 110.0 . . ?
C56 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
O3 C49 C52 125.88(16) . . ?
O3 C49 C32 115.15(16) . . ?
C52 C49 C32 118.97(17) . . ?
O4 C48 C56 107.31(13) . . ?
O4 C48 H48A 110.3 . . ?
C56 C48 H48A 110.3 . . ?
O4 C48 H48B 110.3 . . ?
C56 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
C31 C47 C20 119.1(2) . . ?
C31 C47 S3 124.33(17) . . ?
C20 C47 S3 116.53(19) . . ?
C17 C46 C35 118.3(2) . . ?
C17 C46 S4 117.73(17) . . ?
C35 C46 S4 123.93(16) . . ?
O1 C45 C33 126.22(19) . . ?
O1 C45 C30 116.25(17) . . ?
C33 C45 C30 117.49(19) . . ?
C37 C44 C51 118.59(19) . . ?
C37 C44 H44A 120.7 . . ?
C51 C44 H44A 120.7 . . ?
N2 C43 C38 123.52(18) . . ?
N2 C43 H43A 118.2 . . ?
C38 C43 H43A 118.2 . . ?
N3 C42 C32 123.08(19) . . ?
N3 C42 H42A 118.5 . . ?
C32 C42 H42A 118.5 . . ?
N2 C41 C36 124.05(19) . . ?
N2 C41 H41A 118.0 . . ?
C36 C41 H41A 118.0 . . ?
N3 C40 C52 124.93(17) . . ?
N3 C40 H40A 117.5 . . ?
C52 C40 H40A 117.5 . . ?
N1 C39 C30 123.8(2) . . ?
N1 C39 H39A 118.1 . . ?
C30 C39 H39A 118.1 . . ?
C54 C38 C43 119.08(17) . . ?
C54 C38 H38A 120.5 . . ?
C43 C38 H38A 120.5 . . ?
N4 C37 C44 124.86(19) . . ?
N4 C37 H37A 117.6 . . ?
C44 C37 H37A 117.6 . . ?
C41 C36 C54 118.38(19) . . ?
C41 C36 H36A 120.8 . . ?
C54 C36 H36A 120.8 . . ?
C46 C35 C15 121.2(2) . . ?
C46 C35 H35A 119.4 . . ?
C15 C35 H35A 119.4 . . ?
N4 C34 C29 123.5(2) . . ?
N4 C34 H34A 118.3 . . ?
C29 C34 H34A 118.3 . . ?
C45 C33 C16 118.5(2) . . ?
C45 C33 H33A 120.7 . . ?
C16 C33 H33A 120.7 . . ?
C42 C32 C49 118.94(19) . . ?
C42 C32 H32A 120.5 . . ?
C49 C32 H32A 120.5 . . ?
C47 C31 C18 121.4(2) . . ?
C47 C31 H31A 119.3 . . ?
C18 C31 H31A 119.3 . . ?
C39 C30 C45 119.5(2) . . ?
C39 C30 H30A 120.3 . . ?
C45 C30 H30A 120.3 . . ?
C51 C29 C34 118.59(19) . . ?
C51 C29 H29A 120.7 . . ?
C34 C29 H29A 120.7 . . ?
C23 C28 C27 115.9(5) . 3_667 ?
C23 C28 H28A 122.1 . . ?
C27 C28 H28A 122.1 3_667 . ?
C23 C27 C28 123.2(4) . 3_667 ?
C23 C27 C10 124.8(5) . . ?
C28 C27 C10 111.8(5) 3_667 . ?
C25 C26 C20 122.1(3) . . ?
C25 C26 H26A 118.9 . . ?
C20 C26 H26A 119.0 . . ?
C26 C25 C18 119.3(3) . . ?
C26 C25 H25A 120.4 . . ?
C18 C25 H25A 120.4 . . ?
C11 C24 C22 124.0(5) . . ?
C11 C24 H24A 118.0 . . ?
C22 C24 H24A 118.0 . . ?
C28 C23 C27 120.8(4) . . ?
C28 C23 H23A 119.6 . . ?
C27 C23 H23A 119.6 . . ?
C12 C22 C24 118.8(4) . . ?
C12 C22 S2 117.4(3) . . ?
C24 C22 S2 123.8(3) . . ?
C19 C21 C17 120.0(3) . . ?
C19 C21 H21A 120.0 . . ?
C17 C21 H21A 120.0 . . ?
C26 C20 C47 118.9(3) . . ?
C26 C20 H20A 120.6 . . ?
C47 C20 H20A 120.6 . . ?
C21 C19 C15 120.5(3) . . ?
C21 C19 H19A 119.8 . . ?
C15 C19 H19A 119.8 . . ?
C25 C18 C31 119.1(3) . . ?
C25 C18 H18A 120.4 . . ?
C31 C18 H18A 120.4 . . ?
C46 C17 C21 121.3(3) . . ?
C46 C17 H17A 119.4 . . ?
C21 C17 H17A 119.4 . . ?
N1 C16 C33 125.3(2) . . ?
N1 C16 H16A 117.3 . . ?
C33 C16 H16A 117.3 . . ?
C19 C15 C35 118.7(3) . . ?
C19 C15 H15A 120.6 . . ?
C35 C15 H15A 120.6 . . ?
C13 C14 C12 119.0(6) . . ?
C13 C14 H14A 120.5 . . ?
C12 C14 H14A 120.5 . . ?
C14 C13 C11 122.5(6) . . ?
C14 C13 H13A 118.8 . . ?
C11 C13 H13A 118.7 . . ?
C22 C12 C14 118.3(5) . . ?
C22 C12 H12A 120.8 . . ?
C14 C12 H12A 120.8 . . ?
C24 C11 C13 117.2(5) . . ?
C24 C11 H11A 121.4 . . ?
C13 C11 H11A 121.4 . . ?
C27 C10 H10A 109.5 . . ?
C27 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C27 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 S1 C6B 141.5(3) . . ?
C6 S1 Zn2 107.15(13) . . ?
C6B S1 Zn2 108.1(3) . . ?
C6 C1 C2 117.8(6) . . ?
C6 C1 H1 121.1 . . ?
C2 C1 H1 121.1 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2B 119.9 . . ?
C1 C2 H2B 119.8 . . ?
C2 C3 C4 123.2(6) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C3 C4 C5 115.2(7) . . ?
C3 C4 H4A 122.4 . . ?
C5 C4 H4A 122.4 . . ?
C6 C5 C4 126.3(6) . . ?
C6 C5 H5A 116.8 . . ?
C4 C5 H5A 116.8 . . ?
C5 C6 C1 117.0(5) . . ?
C5 C6 S1 121.2(4) . . ?
C1 C6 S1 121.8(4) . . ?
C6B C1B C2B 122.2(10) . . ?
C6B C1B H1BA 118.9 . . ?
C2B C1B H1BA 118.9 . . ?
C3B C2B C1B 118.7(11) . . ?
C3B C2B H2BA 120.7 . . ?
C1B C2B H2BA 120.7 . . ?
C4B C3B C2B 122.0(11) . . ?
C4B C3B H3BA 119.0 . . ?
C2B C3B H3BA 119.0 . . ?
C3B C4B C5B 120.2(11) . . ?
C3B C4B H4BA 119.9 . . ?
C5B C4B H4BA 119.9 . . ?
C4B C5B C6B 117.8(10) . . ?
C4B C5B H5BA 121.1 . . ?
C6B C5B H5BA 121.1 . . ?
C1B C6B C5B 117.0(8) . . ?
C1B C6B S1 124.8(7) . . ?
C5B C6B S1 117.8(7) . . ?
C81 C80 C82 72.5(4) 3_675 . ?
C81 C80 H80 143.8 3_675 . ?
C82 C80 H80 143.7 . . ?
C80 C81 C82 155.4(6) 3_675 . ?
C80 C81 H81 102.2 3_675 . ?
C82 C81 H81 102.4 . . ?
C81 C82 C80 132.0(4) . . ?
C81 C82 H82 114.0 . . ?
C80 C82 H82 114.0 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.69
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 879912'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H35 N3 O0 S4 Zn2'
_chemical_formula_weight         840.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.0652(2)
_cell_length_b                   16.2745(3)
_cell_length_c                   23.4523(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4730(10)
_cell_angle_gamma                90.00
_cell_volume                     3809.00(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8598
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      34.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'APEX II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            143543
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         34.20
_reflns_number_total             15473
_reflns_number_gt                10710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPERP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0522P)²+0.9833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15473
_refine_ls_number_parameters     460
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_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 0.672348(17) 0.118797(10) 0.089207(8) 0.03692(5) Uani 1 1 d . . .
Zn2 Zn 0.816184(16) 0.151429(10) 0.261744(7) 0.03457(5) Uani 1 1 d . . .
S4 S 0.96636(4) 0.23170(3) 0.319118(19) 0.04543(9) Uani 1 1 d . . .
S3 S 0.85445(4) 0.12579(2) 0.163841(16) 0.03734(8) Uani 1 1 d . . .
S2 S 0.75683(5) 0.02094(2) 0.28503(2) 0.04768(10) Uani 1 1 d . . .
S1 S 0.71413(5) 0.05928(3) 0.005746(19) 0.04848(10) Uani 1 1 d . . .
C42 C 0.42085(14) 0.32086(9) 0.27568(6) 0.0353(3) Uani 1 1 d . . .
C41 C 0.96912(14) 0.19537(9) 0.13690(6) 0.0364(3) Uani 1 1 d . . .
C40 C 0.52664(16) 0.39679(9) 0.03928(7) 0.0393(3) Uani 1 1 d . . .
C39 C 0.54440(16) 0.35699(9) 0.27082(7) 0.0407(3) Uani 1 1 d . . .
H39A H 0.5538 0.4138 0.2726 0.049 Uiso 1 1 calc R . .
C38 C 0.19204(15) 0.48561(9) 0.32984(7) 0.0380(3) Uani 1 1 d . . .
C37 C 0.30644(16) 0.44320(10) 0.30986(7) 0.0421(3) Uani 1 1 d . . .
H37A H 0.3867 0.4719 0.3115 0.051 Uiso 1 1 calc R . .
C36 C 0.65276(15) 0.30793(9) 0.26333(7) 0.0395(3) Uani 1 1 d . . .
H36A H 0.7345 0.3331 0.2603 0.047 Uiso 1 1 calc R . .
C35 C 0.30347(15) 0.36674(10) 0.28967(7) 0.0393(3) Uani 1 1 d . . .
H35A H 0.2209 0.3403 0.2840 0.047 Uiso 1 1 calc R . .
C34 C 0.41209(15) 0.23574(9) 0.26934(7) 0.0392(3) Uani 1 1 d . . .
H34A H 0.3303 0.2093 0.2697 0.047 Uiso 1 1 calc R . .
C33 C 0.52558(15) 0.19078(9) 0.26254(7) 0.0388(3) Uani 1 1 d . . .
H33A H 0.5185 0.1339 0.2594 0.047 Uiso 1 1 calc R . .
C32 C 0.71475(16) 0.02355(11) 0.35604(8) 0.0452(4) Uani 1 1 d . . .
C31 C -0.03862(15) 0.49655(10) 0.34408(8) 0.0435(3) Uani 1 1 d . . .
H31A H -0.1249 0.4750 0.3381 0.052 Uiso 1 1 calc R . .
C30 C 0.77138(17) -0.03631(10) 0.03658(7) 0.0414(3) Uani 1 1 d . . .
C29 C 0.06211(16) 0.45491(10) 0.32183(8) 0.0471(4) Uani 1 1 d . . .
H29A H 0.0432 0.4064 0.3015 0.056 Uiso 1 1 calc R . .
C28 C 0.5878(2) 0.26055(11) 0.01498(8) 0.0580(5) Uani 1 1 d . . .
H28A H 0.6045 0.2231 -0.0132 0.070 Uiso 1 1 calc R . .
C27 C 0.5502(2) 0.33905(11) -0.00154(8) 0.0593(5) Uani 1 1 d . . .
H27A H 0.5405 0.3534 -0.0402 0.071 Uiso 1 1 calc R . .
C26 C 0.10662(17) 0.59643(11) 0.38178(9) 0.0508(4) Uani 1 1 d . . .
H26A H 0.1229 0.6447 0.4027 0.061 Uiso 1 1 calc R . .
C25 C 0.21210(17) 0.55871(11) 0.36026(9) 0.0512(4) Uani 1 1 d . . .
H25A H 0.2970 0.5823 0.3661 0.061 Uiso 1 1 calc R . .
C24 C 1.11051(16) 0.17153(12) 0.33920(7) 0.0452(4) Uani 1 1 d . . .
C23 C 0.6814(2) -0.09823(12) 0.04529(9) 0.0530(4) Uani 1 1 d . . .
H23A H 0.5902 -0.0901 0.0343 0.064 Uiso 1 1 calc R . .
C22 C 0.5352(2) 0.36981(10) 0.09572(8) 0.0476(4) Uani 1 1 d . . .
H22A H 0.5157 0.4055 0.1245 0.057 Uiso 1 1 calc R . .
C21 C 1.1307(2) 0.09462(14) 0.31634(10) 0.0634(5) Uani 1 1 d . . .
H21A H 1.0659 0.0725 0.2887 0.076 Uiso 1 1 calc R . .
C20 C 0.5727(2) 0.29009(10) 0.10896(7) 0.0494(4) Uani 1 1 d . . .
H20A H 0.5784 0.2733 0.1471 0.059 Uiso 1 1 calc R . .
C19 C 0.73175(19) 0.09255(13) 0.39138(8) 0.0513(4) Uani 1 1 d . . .
H19A H 0.7651 0.1408 0.3775 0.062 Uiso 1 1 calc R . .
C18 C 1.2107(2) 0.20318(17) 0.37995(8) 0.0635(6) Uani 1 1 d . . .
H18A H 1.2014 0.2553 0.3951 0.076 Uiso 1 1 calc R . .
C17 C 1.0900(2) 0.23955(16) 0.06048(9) 0.0680(6) Uani 1 1 d . . .
H17A H 1.1062 0.2348 0.0225 0.082 Uiso 1 1 calc R . .
C16 C 0.9947(2) 0.18913(13) 0.08079(8) 0.0546(5) Uani 1 1 d . . .
H16A H 0.9480 0.1510 0.0563 0.065 Uiso 1 1 calc R . .
C15 C 0.90724(19) -0.05163(12) 0.05228(8) 0.0531(4) Uani 1 1 d . . .
H15A H 0.9694 -0.0111 0.0468 0.064 Uiso 1 1 calc R . .
C14 C 0.8606(3) -0.18614(13) 0.08542(9) 0.0635(5) Uani 1 1 d . . .
H14A H 0.8900 -0.2359 0.1020 0.076 Uiso 1 1 calc R . .
C13 C 0.9515(2) -0.12647(14) 0.07605(10) 0.0637(5) Uani 1 1 d . . .
H13A H 1.0427 -0.1361 0.0856 0.076 Uiso 1 1 calc R . .
C12 C 1.1593(2) 0.29520(16) 0.09524(9) 0.0680(6) Uani 1 1 d . . .
H12A H 1.2225 0.3288 0.0813 0.082 Uiso 1 1 calc R . .
C11 C 1.0412(3) 0.25191(16) 0.17207(8) 0.0716(7) Uani 1 1 d . . .
H11A H 1.0266 0.2568 0.2103 0.086 Uiso 1 1 calc R . .
C10 C 0.6995(2) 0.09017(18) 0.44711(9) 0.0669(6) Uani 1 1 d . . .
H10A H 0.7105 0.1371 0.4698 0.080 Uiso 1 1 calc R . .
C9 C 0.6631(2) -0.04724(14) 0.37837(11) 0.0653(6) Uani 1 1 d . . .
H9A H 0.6481 -0.0939 0.3556 0.078 Uiso 1 1 calc R . .
C8 C 1.3252(2) 0.1565(2) 0.39796(10) 0.0846(9) Uani 1 1 d . . .
H8A H 1.3899 0.1773 0.4262 0.102 Uiso 1 1 calc R . .
C7 C 0.7263(2) -0.17223(13) 0.07031(9) 0.0622(5) Uani 1 1 d . . .
H7A H 0.6648 -0.2127 0.0769 0.075 Uiso 1 1 calc R . .
C6 C 0.6337(2) -0.04811(18) 0.43523(12) 0.0800(7) Uani 1 1 d U . .
H6A H 0.6012 -0.0960 0.4501 0.096 Uiso 1 1 calc R . .
C5 C 1.1356(3) 0.30159(19) 0.15078(10) 0.0881(10) Uani 1 1 d . . .
H5A H 1.1832 0.3398 0.1749 0.106 Uiso 1 1 calc R . .
C4 C 0.6522(2) 0.0203(2) 0.46906(11) 0.0797(7) Uani 1 1 d U . .
H4A H 0.6326 0.0191 0.5067 0.096 Uiso 1 1 calc R . .
C3 C 1.3435(3) 0.0811(2) 0.37489(13) 0.0922(10) Uani 1 1 d . . .
H3A H 1.4209 0.0512 0.3866 0.111 Uiso 1 1 calc R . .
C2 C 1.2465(2) 0.05006(18) 0.33416(14) 0.0863(8) Uani 1 1 d . . .
H2A H 1.2583 -0.0014 0.3183 0.104 Uiso 1 1 calc R . .
C1 C 0.49473(17) 0.48263(9) 0.02528(7) 0.0432(3) Uani 1 1 d . . .
H1A H 0.4650 0.5152 0.0537 0.052 Uiso 1 1 calc R . .
N3 N 0.64549(12) 0.22575(8) 0.26028(5) 0.0354(2) Uani 1 1 d . . .
N2 N -0.01845(13) 0.56649(8) 0.37384(6) 0.0380(3) Uani 1 1 d . . .
N1 N 0.60148(14) 0.23556(8) 0.06967(6) 0.0413(3) Uani 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 N1 2.0603(13) . ?
Zn1 N2 2.0553(12) 2_545 ?
Zn1 S1 2.2717(5) . ?
Zn1 S3 2.3668(4) . ?
Zn2 N3 2.0977(12) . ?
Zn2 S2 2.2912(4) . ?
Zn2 S4 2.2963(5) . ?
Zn2 S3 2.4133(4) . ?
S4 C24 1.7629(18) . ?
S3 C41 1.7897(15) . ?
S2 C32 1.7714(18) . ?
S1 C30 1.7796(17) . ?
C42 C39 1.394(2) . ?
C42 C34 1.395(2) . ?
C42 C35 1.4703(19) . ?
C41 C11 1.378(2) . ?
C41 C16 1.377(2) . ?
C40 C27 1.384(3) . ?
C40 C22 1.386(2) . ?
C40 C1 1.461(2) . ?
C39 C36 1.381(2) . ?
C39 H39A 0.9300 . ?
C38 C25 1.388(2) . ?
C38 C29 1.390(2) . ?
C38 C37 1.470(2) . ?
C37 C35 1.330(2) . ?
C37 H37A 0.9300 . ?
C36 N3 1.341(2) . ?
C36 H36A 0.9300 . ?
C35 H35A 0.9300 . ?
C34 C33 1.383(2) . ?
C34 H34A 0.9300 . ?
C33 N3 1.3415(19) . ?
C33 H33A 0.9300 . ?
C32 C9 1.394(2) . ?
C32 C19 1.393(3) . ?
C31 N2 1.3367(19) . ?
C31 C29 1.377(2) . ?
C31 H31A 0.9300 . ?
C30 C23 1.388(2) . ?
C30 C15 1.392(3) . ?
C29 H29A 0.9300 . ?
C28 N1 1.336(2) . ?
C28 C27 1.374(2) . ?
C28 H28A 0.9300 . ?
C27 H27A 0.9300 . ?
C26 N2 1.340(2) . ?
C26 C25 1.378(2) . ?
C26 H26A 0.9300 . ?
C25 H25A 0.9300 . ?
C24 C21 1.387(3) . ?
C24 C18 1.395(3) . ?
C23 C7 1.389(3) . ?
C23 H23A 0.9300 . ?
C22 C20 1.375(2) . ?
C22 H22A 0.9300 . ?
C21 C2 1.390(3) . ?
C21 H21A 0.9300 . ?
C20 N1 1.338(2) . ?
C20 H20A 0.9300 . ?
C19 C10 1.387(3) . ?
C19 H19A 0.9300 . ?
C18 C8 1.399(4) . ?
C18 H18A 0.9300 . ?
C17 C12 1.350(3) . ?
C17 C16 1.393(3) . ?
C17 H17A 0.9300 . ?
C16 H16A 0.9300 . ?
C15 C13 1.389(3) . ?
C15 H15A 0.9300 . ?
C14 C13 1.371(3) . ?
C14 C7 1.371(3) . ?
C14 H14A 0.9300 . ?
C13 H13A 0.9300 . ?
C12 C5 1.358(3) . ?
C12 H12A 0.9300 . ?
C11 C5 1.389(3) . ?
C11 H11A 0.9300 . ?
C10 C4 1.360(4) . ?
C10 H10A 0.9300 . ?
C9 C6 1.403(4) . ?
C9 H9A 0.9300 . ?
C8 C3 1.363(5) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C6 C4 1.365(4) . ?
C6 H6A 0.9300 . ?
C5 H5A 0.9300 . ?
C4 H4A 0.9300 . ?
C3 C2 1.371(4) . ?
C3 H3A 0.9300 . ?
C2 H2A 0.9300 . ?
C1 C1 1.330(3) 3_665 ?
C1 H1A 0.9300 . ?
N2 Zn1 2.0553(12) 2 ?

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 N2 102.57(5) . 2_545 ?
N1 Zn1 S1 107.41(4) . . ?
N2 Zn1 S1 114.89(4) 2_545 . ?
N1 Zn1 S3 109.42(4) . . ?
N2 Zn1 S3 105.17(4) 2_545 . ?
S1 Zn1 S3 116.449(17) . . ?
N3 Zn2 S2 107.45(4) . . ?
N3 Zn2 S4 99.03(4) . . ?
S2 Zn2 S4 124.042(19) . . ?
N3 Zn2 S3 108.41(4) . . ?
S2 Zn2 S3 98.358(16) . . ?
S4 Zn2 S3 118.783(16) . . ?
C24 S4 Zn2 107.26(6) . . ?
C41 S3 Zn1 104.02(5) . . ?
C41 S3 Zn2 114.62(5) . . ?
Zn1 S3 Zn2 120.522(17) . . ?
C32 S2 Zn2 107.67(6) . . ?
C30 S1 Zn1 96.26(5) . . ?
C39 C42 C34 117.06(13) . . ?
C39 C42 C35 123.75(14) . . ?
C34 C42 C35 119.12(14) . . ?
C11 C41 C16 118.16(15) . . ?
C11 C41 S3 121.66(13) . . ?
C16 C41 S3 120.00(12) . . ?
C27 C40 C22 116.77(15) . . ?
C27 C40 C1 123.11(15) . . ?
C22 C40 C1 120.13(16) . . ?
C36 C39 C42 119.63(14) . . ?
C36 C39 H39A 120.2 . . ?
C42 C39 H39A 120.2 . . ?
C25 C38 C29 116.68(14) . . ?
C25 C38 C37 119.89(14) . . ?
C29 C38 C37 123.40(14) . . ?
C35 C37 C38 124.76(15) . . ?
C35 C37 H37A 117.6 . . ?
C38 C37 H37A 117.6 . . ?
N3 C36 C39 123.01(14) . . ?
N3 C36 H36A 118.5 . . ?
C39 C36 H36A 118.5 . . ?
C37 C35 C42 124.95(15) . . ?
C37 C35 H35A 117.5 . . ?
C42 C35 H35A 117.5 . . ?
C33 C34 C42 119.74(14) . . ?
C33 C34 H34A 120.1 . . ?
C42 C34 H34A 120.1 . . ?
N3 C33 C34 122.74(14) . . ?
N3 C33 H33A 118.6 . . ?
C34 C33 H33A 118.6 . . ?
C9 C32 C19 117.75(18) . . ?
C9 C32 S2 118.68(17) . . ?
C19 C32 S2 123.57(13) . . ?
N2 C31 C29 123.19(15) . . ?
N2 C31 H31A 118.4 . . ?
C29 C31 H31A 118.4 . . ?
C23 C30 C15 117.96(17) . . ?
C23 C30 S1 120.77(14) . . ?
C15 C30 S1 121.27(14) . . ?
C31 C29 C38 119.87(15) . . ?
C31 C29 H29A 120.1 . . ?
C38 C29 H29A 120.1 . . ?
N1 C28 C27 122.97(17) . . ?
N1 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
C40 C27 C28 120.15(17) . . ?
C40 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
N2 C26 C25 122.80(15) . . ?
N2 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C38 C25 C26 120.17(15) . . ?
C38 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C21 C24 C18 117.95(19) . . ?
C21 C24 S4 123.71(14) . . ?
C18 C24 S4 118.33(17) . . ?
C7 C23 C30 120.57(19) . . ?
C7 C23 H23A 119.7 . . ?
C30 C23 H23A 119.7 . . ?
C20 C22 C40 119.70(17) . . ?
C20 C22 H22A 120.2 . . ?
C40 C22 H22A 120.2 . . ?
C24 C21 C2 120.9(2) . . ?
C24 C21 H21A 119.5 . . ?
C2 C21 H21A 119.5 . . ?
N1 C20 C22 123.22(16) . . ?
N1 C20 H20A 118.4 . . ?
C22 C20 H20A 118.4 . . ?
C10 C19 C32 120.8(2) . . ?
C10 C19 H19A 119.6 . . ?
C32 C19 H19A 119.6 . . ?
C24 C18 C8 120.0(3) . . ?
C24 C18 H18A 120.0 . . ?
C8 C18 H18A 120.0 . . ?
C12 C17 C16 120.88(19) . . ?
C12 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C41 C16 C17 120.41(17) . . ?
C41 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C13 C15 C30 121.07(19) . . ?
C13 C15 H15A 119.5 . . ?
C30 C15 H15A 119.5 . . ?
C13 C14 C7 119.8(2) . . ?
C13 C14 H14A 120.1 . . ?
C7 C14 H14A 120.1 . . ?
C14 C13 C15 120.0(2) . . ?
C14 C13 H13A 120.0 . . ?
C15 C13 H13A 120.0 . . ?
C5 C12 C17 119.28(18) . . ?
C5 C12 H12A 120.4 . . ?
C17 C12 H12A 120.4 . . ?
C41 C11 C5 120.34(18) . . ?
C41 C11 H11A 119.8 . . ?
C5 C11 H11A 119.8 . . ?
C4 C10 C19 121.1(3) . . ?
C4 C10 H10A 119.5 . . ?
C19 C10 H10A 119.5 . . ?
C32 C9 C6 120.0(2) . . ?
C32 C9 H9A 120.0 . . ?
C6 C9 H9A 120.0 . . ?
C3 C8 C18 121.2(2) . . ?
C3 C8 H8A 119.4 . . ?
C18 C8 H8A 119.4 . . ?
C23 C7 C14 120.6(2) . . ?
C23 C7 H7A 119.7 . . ?
C14 C7 H7A 119.7 . . ?
C4 C6 C9 121.0(2) . . ?
C4 C6 H6A 119.5 . . ?
C9 C6 H6A 119.5 . . ?
C12 C5 C11 120.9(2) . . ?
C12 C5 H5A 119.5 . . ?
C11 C5 H5A 119.5 . . ?
C6 C4 C10 119.3(2) . . ?
C6 C4 H4A 120.3 . . ?
C10 C4 H4A 120.3 . . ?
C2 C3 C8 119.2(2) . . ?
C2 C3 H3A 120.4 . . ?
C8 C3 H3A 120.4 . . ?
C3 C2 C21 120.7(3) . . ?
C3 C2 H2A 119.7 . . ?
C21 C2 H2A 119.7 . . ?
C1 C1 C40 124.5(2) 3_665 . ?
C1 C1 H1A 117.8 3_665 . ?
C40 C1 H1A 117.8 . . ?
C33 N3 C36 117.66(12) . . ?
C33 N3 Zn2 119.60(10) . . ?
C36 N3 Zn2 122.36(10) . . ?
C31 N2 C26 117.28(13) . . ?
C31 N2 Zn1 120.08(11) . 2 ?
C26 N2 Zn1 122.45(11) . 2 ?
C20 N1 C28 117.06(14) . . ?
C20 N1 Zn1 123.94(11) . . ?
C28 N1 Zn1 118.94(12) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        34.20
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 879913'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H41 N3 S4 Zn2'
_chemical_formula_weight         954.85

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                   16.1137(5)
_cell_length_b                   15.1949(5)
_cell_length_c                   18.2017(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.247(2)
_cell_angle_gamma                90.00
_cell_volume                     4437.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8367
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      28.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'APEX II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            98312
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.25
_reflns_number_total             10971
_reflns_number_gt                5867
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPERP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10971
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.167269(19) 0.15322(2) 0.367339(16) 0.04249(11) Uani 1 1 d . . .
Zn2 Zn 0.28344(2) 0.41627(2) 0.343036(18) 0.04785(12) Uani 1 1 d . . .
S1 S 0.24803(6) 0.03015(6) 0.37574(5) 0.0661(3) Uani 1 1 d . . .
S2 S 0.21990(5) 0.29292(6) 0.40145(5) 0.0582(2) Uani 1 1 d . . .
S3 S 0.24879(6) 0.39517(6) 0.22040(5) 0.0669(3) Uani 1 1 d . . .
S4 S 0.23918(5) 0.52673(6) 0.41514(5) 0.0600(2) Uani 1 1 d . . .
N1 N 0.10024(15) 0.15708(16) 0.26558(12) 0.0464(6) Uani 1 1 d . . .
N2 N -0.58649(14) 0.09315(17) -0.14088(13) 0.0504(7) Uani 1 1 d . . .
N3 N 0.08412(14) 0.13182(16) -0.55258(11) 0.0450(6) Uani 1 1 d . . .
C1 C 0.1344(2) 0.1818(3) 0.20604(16) 0.0692(10) Uani 1 1 d . . .
H1A H 0.1859 0.2098 0.2119 0.083 Uiso 1 1 calc R . .
C2 C 0.0981(2) 0.1685(3) 0.13544(16) 0.0687(11) Uani 1 1 d . . .
H2B H 0.1264 0.1857 0.0955 0.082 Uiso 1 1 calc R . .
C3 C 0.02192(17) 0.1306(2) 0.12321(14) 0.0429(7) Uani 1 1 d . . .
C4 C -0.0149(2) 0.1074(3) 0.18511(16) 0.0796(12) Uani 1 1 d . . .
H4A H -0.0676 0.0821 0.1806 0.096 Uiso 1 1 calc R . .
C5 C 0.0253(2) 0.1210(3) 0.25386(17) 0.0761(11) Uani 1 1 d . . .
H5A H -0.0016 0.1040 0.2946 0.091 Uiso 1 1 calc R . .
C6 C -0.02270(18) 0.1143(2) 0.05072(15) 0.0508(8) Uani 1 1 d . . .
H6A H -0.0771 0.0940 0.0509 0.061 Uiso 1 1 calc R . .
C7 C 0.00493(18) 0.1251(2) -0.01515(14) 0.0516(8) Uani 1 1 d . . .
H7A H 0.0606 0.1408 -0.0164 0.062 Uiso 1 1 calc R . .
C8 C -0.04510(16) 0.1142(2) -0.08633(13) 0.0424(7) Uani 1 1 d . . .
C9 C -0.00639(17) 0.1192(2) -0.15210(14) 0.0480(8) Uani 1 1 d . . .
H9A H 0.0509 0.1277 -0.1498 0.058 Uiso 1 1 calc R . .
C10 C -0.05172(17) 0.1116(2) -0.22111(14) 0.0448(7) Uani 1 1 d . . .
C11 C -0.13767(17) 0.1008(2) -0.22283(14) 0.0491(8) Uani 1 1 d . . .
H11A H -0.1689 0.0965 -0.2682 0.059 Uiso 1 1 calc R . .
C12 C -0.17820(16) 0.0963(2) -0.15868(14) 0.0467(8) Uani 1 1 d . . .
C13 C -0.13072(17) 0.1019(2) -0.09099(14) 0.0465(8) Uani 1 1 d . . .
H13A H -0.1571 0.0972 -0.0478 0.056 Uiso 1 1 calc R . .
C14 C -0.00878(18) 0.1139(2) -0.28860(14) 0.0508(8) Uani 1 1 d . . .
H14A H 0.0492 0.1145 -0.2827 0.061 Uiso 1 1 calc R . .
C15 C -0.04394(18) 0.1153(2) -0.35707(15) 0.0516(8) Uani 1 1 d . . .
H15A H -0.1019 0.1143 -0.3632 0.062 Uiso 1 1 calc R . .
C16 C 0.0045(2) 0.1488(3) -0.55235(16) 0.0712(11) Uani 1 1 d . . .
H16A H -0.0244 0.1665 -0.5965 0.085 Uiso 1 1 calc R . .
C17 C -0.0393(2) 0.1422(3) -0.49110(16) 0.0761(12) Uani 1 1 d . . .
H17A H -0.0962 0.1541 -0.4953 0.091 Uiso 1 1 calc R . .
C18 C -0.00041(17) 0.1184(2) -0.42414(14) 0.0428(7) Uani 1 1 d . . .
C19 C 0.0812(2) 0.1009(3) -0.42526(17) 0.0960(16) Uani 1 1 d . . .
H19A H 0.1118 0.0849 -0.3815 0.115 Uiso 1 1 calc R . .
C20 C 0.1206(2) 0.1058(3) -0.48822(18) 0.0993(17) Uani 1 1 d . . .
H20A H 0.1765 0.0898 -0.4858 0.119 Uiso 1 1 calc R . .
C21 C -0.26941(17) 0.0882(2) -0.16569(16) 0.0565(9) Uani 1 1 d . . .
H21A H -0.2943 0.0782 -0.2131 0.068 Uiso 1 1 calc R . .
C22 C -0.31954(17) 0.0931(2) -0.11402(16) 0.0557(9) Uani 1 1 d . . .
H22A H -0.2952 0.0982 -0.0659 0.067 Uiso 1 1 calc R . .
C23 C -0.54353(19) 0.0979(3) -0.07532(17) 0.0670(10) Uani 1 1 d . . .
H23A H -0.5730 0.1015 -0.0338 0.080 Uiso 1 1 calc R . .
C24 C -0.45738(19) 0.0977(3) -0.06518(17) 0.0677(10) Uani 1 1 d . . .
H24A H -0.4306 0.1018 -0.0178 0.081 Uiso 1 1 calc R . .
C25 C -0.41171(17) 0.0915(2) -0.12412(15) 0.0499(8) Uani 1 1 d . . .
C26 C -0.4558(2) 0.0821(3) -0.19248(17) 0.0783(12) Uani 1 1 d . . .
H26A H -0.4277 0.0744 -0.2345 0.094 Uiso 1 1 calc R . .
C27 C -0.5420(2) 0.0842(3) -0.19793(18) 0.0734(11) Uani 1 1 d . . .
H27A H -0.5703 0.0791 -0.2446 0.088 Uiso 1 1 calc R . .
C28 C 0.3500(2) 0.0605(2) 0.36062(16) 0.0610(9) Uani 1 1 d . . .
C29 C 0.3701(2) 0.1287(4) 0.3143(2) 0.1029(16) Uani 1 1 d . . .
H29A H 0.3274 0.1591 0.2874 0.123 Uiso 1 1 calc R . .
C30 C 0.4508(3) 0.1523(4) 0.3074(3) 0.144(3) Uani 1 1 d . . .
H30A H 0.4619 0.2000 0.2778 0.172 Uiso 1 1 calc R . .
C31 C 0.5160(3) 0.1064(4) 0.3436(3) 0.138(2) Uani 1 1 d . . .
H31A H 0.5709 0.1208 0.3371 0.165 Uiso 1 1 calc R . .
C32 C 0.4982(3) 0.0398(3) 0.3891(3) 0.1012(14) Uani 1 1 d . . .
H32A H 0.5414 0.0084 0.4143 0.121 Uiso 1 1 calc R . .
C33 C 0.4163(2) 0.0177(3) 0.3984(2) 0.0749(11) Uani 1 1 d . . .
H33A H 0.4058 -0.0272 0.4310 0.090 Uiso 1 1 calc R . .
C34 C 0.2852(2) 0.2829(2) 0.48535(18) 0.0634(9) Uani 1 1 d . . .
C35 C 0.3447(3) 0.2185(3) 0.4964(2) 0.0991(15) Uani 1 1 d . . .
H35A H 0.3501 0.1764 0.4600 0.119 Uiso 1 1 calc R . .
C36 C 0.3968(4) 0.2153(3) 0.5611(3) 0.134(2) Uani 1 1 d . . .
H36A H 0.4370 0.1715 0.5682 0.160 Uiso 1 1 calc R . .
C37 C 0.3886(4) 0.2767(4) 0.6140(3) 0.137(2) Uani 1 1 d . . .
H37A H 0.4220 0.2733 0.6584 0.165 Uiso 1 1 calc R . .
C38 C 0.3336(3) 0.3417(3) 0.6033(2) 0.1001(15) Uani 1 1 d . . .
H38A H 0.3313 0.3852 0.6390 0.120 Uiso 1 1 calc R . .
C39 C 0.2802(2) 0.3454(3) 0.54017(19) 0.0751(11) Uani 1 1 d . . .
H39A H 0.2406 0.3900 0.5342 0.090 Uiso 1 1 calc R . .
C40 C 0.24472(19) 0.5007(2) 0.17894(16) 0.0556(8) Uani 1 1 d . . .
C41 C 0.2084(2) 0.5721(3) 0.20941(19) 0.0718(10) Uani 1 1 d . . .
H41A H 0.1859 0.5656 0.2544 0.086 Uiso 1 1 calc R . .
C42 C 0.2042(3) 0.6535(3) 0.1753(2) 0.0889(13) Uani 1 1 d . . .
H42A H 0.1795 0.7011 0.1969 0.107 Uiso 1 1 calc R . .
C43 C 0.2380(3) 0.6629(3) 0.1076(2) 0.0931(13) Uani 1 1 d . . .
H43A H 0.2367 0.7173 0.0841 0.112 Uiso 1 1 calc R . .
C44 C 0.2727(3) 0.5923(3) 0.0760(2) 0.0875(13) Uani 1 1 d . . .
H44A H 0.2933 0.5981 0.0302 0.105 Uiso 1 1 calc R . .
C45 C 0.2774(2) 0.5121(3) 0.11156(19) 0.0709(10) Uani 1 1 d . . .
H45A H 0.3030 0.4650 0.0901 0.085 Uiso 1 1 calc R . .
C46 C 0.2827(2) 0.6269(2) 0.38936(16) 0.0517(8) Uani 1 1 d . . .
C47 C 0.2486(2) 0.7040(3) 0.41213(19) 0.0724(10) Uani 1 1 d . . .
H47A H 0.2036 0.7017 0.4406 0.087 Uiso 1 1 calc R . .
C48 C 0.2797(3) 0.7844(3) 0.3937(2) 0.0905(13) Uani 1 1 d . . .
H48A H 0.2558 0.8354 0.4106 0.109 Uiso 1 1 calc R . .
C49 C 0.3437(3) 0.7910(3) 0.3519(2) 0.0960(14) Uani 1 1 d . . .
H49A H 0.3652 0.8456 0.3406 0.115 Uiso 1 1 calc R . .
C50 C 0.3765(3) 0.7150(3) 0.3264(3) 0.1090(16) Uani 1 1 d . . .
H50A H 0.4186 0.7180 0.2948 0.131 Uiso 1 1 calc R . .
C51 C 0.3481(3) 0.6346(3) 0.3469(2) 0.0882(13) Uani 1 1 d . . .
H51A H 0.3738 0.5839 0.3315 0.106 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 2.058(2) . ?
Zn1 N3 2.093(2) 1_556 ?
Zn1 S1 2.2753(9) . ?
Zn1 S2 2.3483(9) . ?
Zn2 N2 2.095(2) 4_666 ?
Zn2 S3 2.2736(9) . ?
Zn2 S4 2.2846(9) . ?
Zn2 S2 2.4271(9) . ?
S1 C28 1.753(4) . ?
S2 C34 1.780(3) . ?
S3 C40 1.771(4) . ?
S4 C46 1.757(3) . ?
N1 C1 1.314(4) . ?
N1 C5 1.325(4) . ?
N2 C27 1.322(4) . ?
N2 C23 1.326(4) . ?
N2 Zn2 2.095(2) 4_465 ?
N3 C16 1.310(4) . ?
N3 C20 1.323(4) . ?
N3 Zn1 2.093(2) 1_554 ?
C1 C2 1.377(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.356(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.366(4) . ?
C3 C6 1.465(4) . ?
C4 C5 1.371(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.327(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.471(4) . ?
C7 H7A 0.9300 . ?
C8 C13 1.387(4) . ?
C8 C9 1.402(4) . ?
C9 C10 1.399(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.392(4) . ?
C10 C14 1.464(4) . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.392(4) . ?
C12 C21 1.469(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.321(4) . ?
C14 H14A 0.9300 . ?
C15 C18 1.463(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.343(4) . ?
C19 C20 1.363(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.297(4) . ?
C21 H21A 0.9300 . ?
C22 C25 1.480(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.358(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.383(4) . ?
C26 C27 1.384(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.379(4) . ?
C28 C29 1.393(5) . ?
C29 C30 1.366(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.378(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.355(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.386(5) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.372(5) . ?
C34 C39 1.386(5) . ?
C35 C36 1.381(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.357(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.330(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.371(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.374(5) . ?
C40 C45 1.389(4) . ?
C41 C42 1.383(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.399(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.361(6) . ?
C43 H43A 0.9300 . ?
C44 C45 1.377(5) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C51 1.367(5) . ?
C46 C47 1.374(4) . ?
C47 C48 1.374(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.340(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.369(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.368(5) . ?
C50 H50A 0.9300 . ?
C51 H51A 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
N1 Zn1 N3 108.33(9) . 1_556 ?
N1 Zn1 S1 109.50(7) . . ?
N3 Zn1 S1 102.95(7) 1_556 . ?
N1 Zn1 S2 111.06(7) . . ?
N3 Zn1 S2 101.24(7) 1_556 . ?
S1 Zn1 S2 122.32(3) . . ?
N2 Zn2 S3 106.28(7) 4_666 . ?
N2 Zn2 S4 109.32(7) 4_666 . ?
S3 Zn2 S4 127.31(4) . . ?
N2 Zn2 S2 110.04(7) 4_666 . ?
S3 Zn2 S2 104.22(3) . . ?
S4 Zn2 S2 98.59(3) . . ?
C28 S1 Zn1 108.17(13) . . ?
C34 S2 Zn1 108.69(12) . . ?
C34 S2 Zn2 101.64(11) . . ?
Zn1 S2 Zn2 137.64(4) . . ?
C40 S3 Zn2 106.67(11) . . ?
C46 S4 Zn2 109.25(11) . . ?
C1 N1 C5 115.4(3) . . ?
C1 N1 Zn1 121.7(2) . . ?
C5 N1 Zn1 121.9(2) . . ?
C27 N2 C23 115.9(3) . . ?
C27 N2 Zn2 119.4(2) . 4_465 ?
C23 N2 Zn2 124.3(2) . 4_465 ?
C16 N3 C20 114.4(3) . . ?
C16 N3 Zn1 131.4(2) . 1_554 ?
C20 N3 Zn1 113.7(2) . 1_554 ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2B 119.5 . . ?
C1 C2 H2B 119.5 . . ?
C2 C3 C4 115.4(3) . . ?
C2 C3 C6 125.6(3) . . ?
C4 C3 C6 119.0(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C7 C6 C3 128.0(3) . . ?
C7 C6 H6A 116.0 . . ?
C3 C6 H6A 116.0 . . ?
C6 C7 C8 125.4(3) . . ?
C6 C7 H7A 117.3 . . ?
C8 C7 H7A 117.3 . . ?
C13 C8 C9 118.2(2) . . ?
C13 C8 C7 122.1(2) . . ?
C9 C8 C7 119.7(2) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 C14 122.0(2) . . ?
C9 C10 C14 120.2(2) . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C11 C12 C13 118.5(2) . . ?
C11 C12 C21 118.3(2) . . ?
C13 C12 C21 123.1(2) . . ?
C8 C13 C12 121.7(2) . . ?
C8 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C15 C14 C10 126.6(3) . . ?
C15 C14 H14A 116.7 . . ?
C10 C14 H14A 116.7 . . ?
C14 C15 C18 126.2(3) . . ?
C14 C15 H15A 116.9 . . ?
C18 C15 H15A 116.9 . . ?
N3 C16 C17 124.3(3) . . ?
N3 C16 H16A 117.9 . . ?
C17 C16 H16A 117.9 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 114.1(3) . . ?
C19 C18 C15 123.4(3) . . ?
C17 C18 C15 122.4(3) . . ?
C18 C19 C20 122.3(3) . . ?
C18 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
N3 C20 C19 123.9(3) . . ?
N3 C20 H20A 118.1 . . ?
C19 C20 H20A 118.1 . . ?
C22 C21 C12 128.1(3) . . ?
C22 C21 H21A 116.0 . . ?
C12 C21 H21A 116.0 . . ?
C21 C22 C25 126.4(3) . . ?
C21 C22 H22A 116.8 . . ?
C25 C22 H22A 116.8 . . ?
N2 C23 C24 123.7(3) . . ?
N2 C23 H23A 118.1 . . ?
C24 C23 H23A 118.1 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 116.5(3) . . ?
C24 C25 C22 120.7(3) . . ?
C26 C25 C22 122.7(3) . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
N2 C27 C26 124.0(3) . . ?
N2 C27 H27A 118.0 . . ?
C26 C27 H27A 118.0 . . ?
C33 C28 C29 116.1(3) . . ?
C33 C28 S1 119.5(3) . . ?
C29 C28 S1 124.3(3) . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C28 C33 C32 121.8(4) . . ?
C28 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C35 C34 C39 118.0(3) . . ?
C35 C34 S2 122.5(3) . . ?
C39 C34 S2 119.4(3) . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 119.4(5) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C38 C39 C34 120.1(4) . . ?
C38 C39 H39A 120.0 . . ?
C34 C39 H39A 120.0 . . ?
C41 C40 C45 117.9(3) . . ?
C41 C40 S3 122.9(3) . . ?
C45 C40 S3 119.2(3) . . ?
C40 C41 C42 122.0(4) . . ?
C40 C41 H41A 119.0 . . ?
C42 C41 H41A 119.0 . . ?
C41 C42 C43 118.7(4) . . ?
C41 C42 H42A 120.7 . . ?
C43 C42 H42A 120.7 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 121.0(4) . . ?
C44 C45 H45A 119.5 . . ?
C40 C45 H45A 119.5 . . ?
C51 C46 C47 116.6(3) . . ?
C51 C46 S4 124.9(3) . . ?
C47 C46 S4 118.5(3) . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47A 119.3 . . ?
C46 C47 H47A 119.3 . . ?
C49 C48 C47 121.4(4) . . ?
C49 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C48 C49 C50 118.1(4) . . ?
C48 C49 H49A 121.0 . . ?
C50 C49 H49A 121.0 . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C50 C51 C46 121.6(4) . . ?
C50 C51 H51A 119.2 . . ?
C46 C51 H51A 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 879911'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 N S2 Zn'
_chemical_formula_weight         474.91

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   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.0903(3)
_cell_length_b                   10.6969(2)
_cell_length_c                   20.1369(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2900(10)
_cell_angle_gamma                90.00
_cell_volume                     4301.45(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6395
_cell_measurement_theta_min      2.3395
_cell_measurement_theta_max      33.9855

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'APEX II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            31483
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         33.00
_reflns_number_total             7877
_reflns_number_gt                3467
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPERP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0302P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7877
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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 0.190054(11) 0.15036(2) -0.004738(13) 0.04187(8) Uani 1 1 d . . .
S1 S 0.15301(3) 0.01589(6) -0.08714(3) 0.05965(17) Uani 1 1 d . . .
S2 S 0.30290(3) 0.14055(4) 0.04583(3) 0.04428(12) Uani 1 1 d . . .
N1 N 0.13222(9) 0.13078(14) 0.07204(9) 0.0434(4) Uani 1 1 d . . .
C1 C 0.19396(11) 0.07599(19) -0.15436(11) 0.0494(5) Uani 1 1 d . . .
C2 C 0.15953(15) 0.1588(2) -0.20161(17) 0.0677(8) Uani 1 1 d . . .
H2A H 0.1163 0.1846 -0.1960 0.081 Uiso 1 1 calc R . .
C3 C 0.18956(16) 0.2012(3) -0.25560(16) 0.0726(8) Uani 1 1 d . . .
H3A H 0.1661 0.2551 -0.2859 0.087 Uiso 1 1 calc R . .
C4 C 0.25443(16) 0.1653(2) -0.26587(13) 0.0592(7) Uani 1 1 d . . .
C5 C 0.28945(12) 0.08341(19) -0.21921(11) 0.0499(5) Uani 1 1 d . . .
C6 C 0.25719(11) 0.04116(19) -0.16382(11) 0.0474(5) Uani 1 1 d . . .
H6A H 0.2803 -0.0123 -0.1330 0.057 Uiso 1 1 calc R . .
C7 C 0.28708(19) 0.2067(3) -0.32133(13) 0.0777(8) Uani 1 1 d . . .
H7A H 0.2644 0.2585 -0.3533 0.093 Uiso 1 1 calc R . .
C8 C 0.3506(2) 0.1714(3) -0.32788(17) 0.0847(10) Uani 1 1 d . . .
H8A H 0.3714 0.2002 -0.3640 0.102 Uiso 1 1 calc R . .
C9 C 0.38481(18) 0.0933(3) -0.28190(16) 0.0847(9) Uani 1 1 d . . .
H9A H 0.4287 0.0706 -0.2868 0.102 Uiso 1 1 calc R . .
C10 C 0.35462(15) 0.0489(3) -0.22881(15) 0.0689(7) Uani 1 1 d . . .
H10A H 0.3781 -0.0053 -0.1986 0.083 Uiso 1 1 calc R . .
C11 C 0.34123(9) 0.02079(17) 0.00240(10) 0.0393(4) Uani 1 1 d . . .
C12 C 0.31654(11) -0.1021(2) 0.00625(12) 0.0523(5) Uani 1 1 d . . .
H12A H 0.2796 -0.1170 0.0292 0.063 Uiso 1 1 calc R . .
C13 C 0.34571(12) -0.19898(19) -0.02292(14) 0.0583(6) Uani 1 1 d . . .
H13A H 0.3282 -0.2789 -0.0195 0.070 Uiso 1 1 calc R . .
C14 C 0.40171(11) -0.18187(17) -0.05822(13) 0.0493(6) Uani 1 1 d . . .
C15 C 0.42775(10) -0.05922(17) -0.06192(11) 0.0447(5) Uani 1 1 d . . .
C16 C 0.39593(10) 0.04047(17) -0.03048(11) 0.0458(5) Uani 1 1 d . . .
H16A H 0.4130 0.1210 -0.0325 0.055 Uiso 1 1 calc R . .
C17 C 0.43332(14) -0.2809(2) -0.09024(16) 0.0697(8) Uani 1 1 d . . .
H17A H 0.4159 -0.3613 -0.0889 0.084 Uiso 1 1 calc R . .
C18 C 0.48745(15) -0.2611(2) -0.12224(17) 0.0762(8) Uani 1 1 d . . .
H18A H 0.5075 -0.3273 -0.1425 0.091 Uiso 1 1 calc R . .
C19 C 0.51365(14) -0.1399(2) -0.12492(18) 0.0715(8) Uani 1 1 d . . .
H19A H 0.5514 -0.1264 -0.1469 0.086 Uiso 1 1 calc R . .
C20 C 0.48467(12) -0.0412(2) -0.09575(14) 0.0605(6) Uani 1 1 d . . .
H20A H 0.5028 0.0384 -0.0983 0.073 Uiso 1 1 calc R . .
C21 C 0.15708(14) 0.1224(2) 0.13558(12) 0.0548(5) Uani 1 1 d . . .
H21A H 0.2033 0.1233 0.1461 0.066 Uiso 1 1 calc R . .
C22 C 0.11665(19) 0.1123(3) 0.18706(13) 0.0729(8) Uani 1 1 d . . .
H22A H 0.1357 0.1061 0.2312 0.087 Uiso 1 1 calc R . .
C23 C 0.04678(19) 0.1116(3) 0.17188(18) 0.0811(9) Uani 1 1 d . . .
C24 C 0.02178(15) 0.1192(3) 0.10615(18) 0.0743(8) Uani 1 1 d . . .
H24A H -0.0242 0.1180 0.0939 0.089 Uiso 1 1 calc R . .
C25 C 0.06489(12) 0.1286(2) 0.05863(14) 0.0535(6) Uani 1 1 d . . .
H25A H 0.0468 0.1338 0.0142 0.064 Uiso 1 1 calc R . .
C26 C -0.0003(4) 0.1058(4) 0.2237(2) 0.154(2) Uani 1 1 d . . .
H26A H -0.0442 0.1004 0.2036 0.185 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 2.0441(19) . ?
Zn1 S1 2.2595(6) . ?
Zn1 S2 2.3836(6) . ?
Zn1 S2 2.3943(5) 7 ?
S1 C1 1.779(3) . ?
S2 C11 1.774(2) . ?
S2 Zn1 2.3943(5) 7 ?
N1 C21 1.325(3) . ?
N1 C25 1.350(3) . ?
C1 C6 1.357(3) . ?
C1 C2 1.423(3) . ?
C2 C3 1.377(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.415(3) . ?
C4 C7 1.426(4) . ?
C5 C10 1.394(4) . ?
C5 C6 1.424(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.351(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.374(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.360(3) . ?
C11 C12 1.410(3) . ?
C12 C13 1.355(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.407(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.417(3) . ?
C14 C17 1.425(4) . ?
C15 C20 1.407(4) . ?
C15 C16 1.427(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.340(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.403(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.369(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.404(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.366(4) . ?
C23 C26 1.484(5) . ?
C24 C25 1.363(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C26 1.059(8) 2 ?
C26 H26A 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
N1 Zn1 S1 108.75(5) . . ?
N1 Zn1 S2 105.38(5) . . ?
S1 Zn1 S2 120.46(2) . . ?
N1 Zn1 S2 114.66(5) . 7 ?
S1 Zn1 S2 111.60(2) . 7 ?
S2 Zn1 S2 95.699(17) . 7 ?
C1 S1 Zn1 100.73(6) . . ?
C11 S2 Zn1 105.37(6) . . ?
C11 S2 Zn1 117.32(7) . 7 ?
Zn1 S2 Zn1 84.301(17) . 7 ?
C21 N1 C25 117.1(2) . . ?
C21 N1 Zn1 123.51(16) . . ?
C25 N1 Zn1 119.38(18) . . ?
C6 C1 C2 118.1(2) . . ?
C6 C1 S1 121.69(17) . . ?
C2 C1 S1 120.2(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 C7 123.2(3) . . ?
C5 C4 C7 118.3(3) . . ?
C10 C5 C4 118.6(2) . . ?
C10 C5 C6 122.7(2) . . ?
C4 C5 C6 118.8(2) . . ?
C1 C6 C5 122.4(2) . . ?
C1 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
C8 C7 C4 120.7(3) . . ?
C8 C7 H7A 119.7 . . ?
C4 C7 H7A 119.7 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 H10A 119.4 . . ?
C5 C10 H10A 119.4 . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 S2 123.08(15) . . ?
C12 C11 S2 118.16(18) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 121.80(19) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C17 123.5(2) . . ?
C15 C14 C17 118.6(2) . . ?
C20 C15 C14 118.4(2) . . ?
C20 C15 C16 122.70(19) . . ?
C14 C15 C16 118.9(2) . . ?
C11 C16 C15 121.71(18) . . ?
C11 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C18 C17 C14 121.7(2) . . ?
C18 C17 H17A 119.1 . . ?
C14 C17 H17A 119.1 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C15 120.6(2) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
N1 C21 C22 122.4(3) . . ?
N1 C21 H21A 118.8 . . ?
C22 C21 H21A 118.8 . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C24 C23 C22 117.6(3) . . ?
C24 C23 C26 119.2(4) . . ?
C22 C23 C26 123.1(4) . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
N1 C25 C24 124.1(3) . . ?
N1 C25 H25A 117.9 . . ?
C24 C25 H25A 117.9 . . ?
C26 C26 C23 139.8(11) 2 . ?
C26 C26 H26A 110.1 2 . ?
C23 C26 H26A 110.1 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        33.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.063

