# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_kk00_24
_audit_block_doi                 10.5517/ccdc.csd.cc28zybk
_database_code_depnum_ccdc_archive 'CCDC 2115109'
loop_
_audit_author_name
_audit_author_address
'Ralf Haiges'
;University of Southern California
United States of America
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            kk00_24
_chemical_formula_moiety         'C20 H22 N4 S2 Zn'
_chemical_formula_sum            'C20 H22 N4 S2 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         447.90
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   38.805(5)
_cell_length_b                   6.6795(9)
_cell_length_c                   16.442(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.833(2)
_cell_angle_gamma                90
_cell_volume                     4259.6(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.4044
_cell_measurement_theta_max      30.4790
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.124
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856

_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            51009
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             12827
_reflns_number_gt                12185
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1104
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.108
_refine_ls_number_reflns         12827
_refine_ls_number_parameters     577
_refine_ls_number_restraints     63
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+1.6451P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.467(10)

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'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.57334(8) 0.1610(5) -0.09486(19) 0.0157(6) Uani d . . . 1.0 . .
C C2 0.57893(9) -0.0413(6) -0.0760(2) 0.0194(7) Uani d . . . 1.0 . .
H H2 0.564798 -0.106657 -0.038082 0.023 Uiso calc U . R 1.0 . .
C C3 0.60534(10) -0.1472(6) -0.1131(2) 0.0256(8) Uani d . . . 1.0 . .
H H3 0.609232 -0.283414 -0.098959 0.031 Uiso calc U . R 1.0 . .
C C4 0.62600(10) -0.0566(9) -0.1702(2) 0.0333(10) Uani d . . . 1.0 . .
H H4 0.643843 -0.129687 -0.195071 0.04 Uiso calc U . R 1.0 . .
C C5 0.61996(10) 0.1433(8) -0.1902(2) 0.0302(10) Uani d . . . 1.0 . .
H H5 0.633727 0.207313 -0.229269 0.036 Uiso calc U . R 1.0 . .
C C6 0.59385(9) 0.2500(6) -0.1533(2) 0.0229(7) Uani d . . . 1.0 . .
H H6 0.589907 0.385802 -0.168008 0.028 Uiso calc U . R 1.0 . .
C C7 0.45122(9) -0.0441(6) -0.1366(2) 0.0191(7) Uani d . . . 1.0 . .
H H7 0.437618 0.073693 -0.13338 0.023 Uiso calc U . R 1.0 . .
C C8 0.44569(9) -0.1970(6) -0.1903(2) 0.0217(7) Uani d . . . 1.0 . .
H H8 0.427767 -0.205845 -0.230829 0.026 Uiso calc U . R 1.0 . .
C C9 0.49107(9) -0.2660(5) -0.11208(19) 0.0163(6) Uani d . . . 1.0 . .
H H9 0.510493 -0.334134 -0.088858 0.02 Uiso calc U . R 1.0 . .
C C10 0.47532(11) -0.5291(6) -0.2153(2) 0.0266(8) Uani d . . . 1.0 . .
H H10A 0.480451 -0.506134 -0.272511 0.04 Uiso calc U . R 1.0 . .
H H10B 0.453967 -0.606673 -0.212042 0.04 Uiso calc U . R 1.0 . .
H H10C 0.494325 -0.603538 -0.188782 0.04 Uiso calc U . R 1.0 . .
N N1 0.47990(7) -0.0883(5) -0.08762(15) 0.0146(5) Uani d . . . 1.0 . .
N N2 0.47114(8) -0.3359(5) -0.17415(16) 0.0171(6) Uani d . . . 1.0 . .
S S1 0.54217(2) 0.30916(12) -0.04619(5) 0.01789(17) Uani d . . . 1.0 . .
Zn Zn1 0.5 0.09956(7) 0 0.01267(11) Uani d T P S 1.0 . .
C C11 0.92743(8) 0.8543(5) 0.59500(19) 0.0147(6) Uani d . . . 1.0 . .
C C12 0.92197(9) 1.0560(5) 0.5738(2) 0.0173(6) Uani d . . . 1.0 . .
H H12 0.936241 1.117318 0.535049 0.021 Uiso calc U . R 1.0 . .
C C13 0.89588(9) 1.1676(6) 0.6089(2) 0.0232(7) Uani d . . . 1.0 . .
H H13 0.892297 1.303221 0.593326 0.028 Uiso calc U . R 1.0 . .
C C14 0.87513(10) 1.0804(7) 0.6666(2) 0.0268(8) Uani d . . . 1.0 . .
H H14 0.857409 1.156319 0.690512 0.032 Uiso calc U . R 1.0 . .
C C15 0.88041(10) 0.8821(7) 0.6890(2) 0.0277(9) Uani d . . . 1.0 . .
H H15 0.866367 0.822899 0.72872 0.033 Uiso calc U . R 1.0 . .
C C16 0.90622(9) 0.7690(6) 0.6536(2) 0.0216(7) Uani d . . . 1.0 . .
H H16 0.909478 0.633179 0.66912 0.026 Uiso calc U . R 1.0 . .
C C17 1.04843(9) 1.0494(6) 0.6376(2) 0.0193(7) Uani d . . . 1.0 . .
H H17 1.061826 0.930767 0.63455 0.023 Uiso calc U . R 1.0 . .
C C18 1.05420(9) 1.2016(6) 0.6916(2) 0.0218(7) Uani d . . . 1.0 . .
H H18 1.07209 1.209395 0.732325 0.026 Uiso calc U . R 1.0 . .
C C19 1.00894(8) 1.2731(5) 0.61290(18) 0.0145(6) Uani d . . . 1.0 . .
H H19 0.989613 1.342404 0.589792 0.017 Uiso calc U . R 1.0 . .
C C20 1.02491(11) 1.5336(6) 0.7170(2) 0.0260(8) Uani d . . . 1.0 . .
H H20A 1.046584 1.608667 0.715679 0.039 Uiso calc U . R 1.0 . .
H H20B 1.018957 1.509691 0.773671 0.039 Uiso calc U . R 1.0 . .
H H20C 1.006503 1.610939 0.689554 0.039 Uiso calc U . R 1.0 . .
N N3 1.02000(7) 1.0947(5) 0.58790(15) 0.0142(5) Uani d . . . 1.0 . .
N N4 1.02894(8) 1.3413(5) 0.67534(16) 0.0163(5) Uani d . . . 1.0 . .
S S2 0.95811(2) 0.70097(12) 0.54809(5) 0.01645(16) Uani d . . . 1.0 . .
Zn Zn2 1.0 0.90810(8) 0.5 0.01204(11) Uani d T P S 1.0 . .
C C21 0.68196(10) 0.3145(7) 0.1473(2) 0.0140(7) Uani d . P D 0.8697(10) A 1
C C22 0.67648(11) 0.5196(7) 0.1528(3) 0.0189(8) Uani d . P D 0.8697(10) A 1
H H22 0.693621 0.603124 0.177585 0.023 Uiso calc U P R 0.8697(10) A 1
C C23 0.64569(13) 0.6032(9) 0.1217(4) 0.0254(10) Uani d . P D 0.8697(10) A 1
H H23 0.641971 0.743151 0.126921 0.03 Uiso calc U P R 0.8697(10) A 1
C C24 0.6206(2) 0.4865(14) 0.0836(10) 0.0285(13) Uani d . P D 0.8697(10) A 1
H H24 0.599859 0.545657 0.062846 0.034 Uiso calc U P R 0.8697(10) A 1
C C25 0.6259(2) 0.2842(12) 0.0760(8) 0.0263(16) Uani d . P D 0.8697(10) A 1
H H25 0.608746 0.202987 0.049932 0.032 Uiso calc U P R 0.8697(10) A 1
C C26 0.65664(13) 0.1967(8) 0.1069(3) 0.0221(10) Uani d . P D 0.8697(10) A 1
H H26 0.660342 0.057062 0.100345 0.027 Uiso calc U P R 0.8697(10) A 1
C C27 0.82711(9) 0.4208(7) 0.3589(2) 0.0126(6) Uani d . P D 0.8697(10) A 1
C C28 0.81844(10) 0.6219(7) 0.3693(2) 0.0147(7) Uani d . P D 0.8697(10) A 1
H H28 0.796062 0.667058 0.352861 0.018 Uiso calc U P R 0.8697(10) A 1
C C29 0.84205(12) 0.7572(7) 0.4032(2) 0.0175(8) Uani d . P D 0.8697(10) A 1
H H29 0.835738 0.893818 0.408921 0.021 Uiso calc U P R 0.8697(10) A 1
C C30 0.87487(18) 0.6945(9) 0.4291(4) 0.0209(11) Uani d . P D 0.8697(10) A 1
H H30 0.890848 0.786384 0.453125 0.025 Uiso calc U P R 0.8697(10) A 1
C C31 0.88378(13) 0.4934(10) 0.4188(5) 0.0194(10) Uani d . P D 0.8697(10) A 1
H H31 0.906144 0.448569 0.435485 0.023 Uiso calc U P R 0.8697(10) A 1
C C32 0.86024(11) 0.3584(7) 0.3845(3) 0.0165(8) Uani d . P D 0.8697(10) A 1
H H32 0.866674 0.222121 0.378203 0.02 Uiso calc U P R 0.8697(10) A 1
C C33 0.72611(10) 0.5418(7) 0.4199(2) 0.0179(7) Uani d . P D 0.8697(10) A 1
H H33 0.733503 0.419864 0.444521 0.021 Uiso calc U P R 0.8697(10) A 1
C C34 0.71014(11) 0.6942(7) 0.4586(2) 0.0203(7) Uani d . P D 0.8697(10) A 1
H H34 0.704469 0.698978 0.514325 0.024 Uiso calc U P R 0.8697(10) A 1
C C35 0.71626(10) 0.7733(6) 0.3303(2) 0.0146(6) Uani d . P D 0.8697(10) A 1
H H35 0.715347 0.846447 0.280725 0.017 Uiso calc U P R 0.8697(10) A 1
C C36 0.68615(14) 1.0302(8) 0.4135(3) 0.0307(10) Uani d . P D 0.8697(10) A 1
H H36A 0.686782 1.110374 0.363677 0.046 Uiso calc U P R 0.8697(10) A 1
H H36B 0.697693 1.103318 0.458322 0.046 Uiso calc U P R 0.8697(10) A 1
H H36C 0.66213 1.00448 0.426939 0.046 Uiso calc U P R 0.8697(10) A 1
C C37 0.76838(11) 0.5712(7) 0.0895(2) 0.0195(7) Uani d . P D 0.8697(10) A 1
H H37 0.758501 0.452813 0.066812 0.023 Uiso calc U P R 0.8697(10) A 1
C C38 0.78343(11) 0.7187(7) 0.0468(2) 0.0210(8) Uani d . P D 0.8697(10) A 1
H H38 0.785876 0.723749 -0.010471 0.025 Uiso calc U P R 0.8697(10) A 1
C C39 0.78557(10) 0.7949(6) 0.1764(2) 0.0154(7) Uani d . P D 0.8697(10) A 1
H H39 0.790115 0.865396 0.225755 0.018 Uiso calc U P R 0.8697(10) A 1
C C40 0.81274(16) 1.0438(9) 0.0844(3) 0.0333(11) Uani d . P D 0.8697(10) A 1
H H40A 0.836682 1.012341 0.072077 0.05 Uiso calc U P R 0.8697(10) A 1
H H40B 0.81236 1.133502 0.131551 0.05 Uiso calc U P R 0.8697(10) A 1
H H40C 0.801489 1.109357 0.037353 0.05 Uiso calc U P R 0.8697(10) A 1
N N5 0.72988(8) 0.5925(5) 0.33904(17) 0.0134(5) Uani d . P D 0.8697(10) A 1
N N6 0.70385(9) 0.8399(5) 0.4010(2) 0.0175(6) Uani d . P D 0.8697(10) A 1
N N7 0.76961(8) 0.6198(5) 0.17144(18) 0.0146(6) Uani d . P D 0.8697(10) A 1
N N8 0.79451(9) 0.8601(5) 0.1027(2) 0.0178(6) Uani d . P D 0.8697(10) A 1
S S3 0.71939(3) 0.18938(15) 0.18625(5) 0.01683(17) Uani d . P D 0.8697(10) A 1
S S4 0.79798(2) 0.23970(14) 0.31609(5) 0.01414(16) Uani d . P D 0.8697(10) A 1
Zn Zn3 0.75352(2) 0.41924(7) 0.25540(2) 0.01174(9) Uani d . P . 0.8697(10) A 1
C C21A 0.6728(6) 0.588(4) 0.1387(16) 0.0140(7) Uani d . P D 0.1303(10) A 2
C C22A 0.6836(7) 0.392(4) 0.1300(17) 0.0189(8) Uani d . P D 0.1303(10) A 2
H H22A 0.706881 0.355006 0.141918 0.023 Uiso calc U P R 0.1303(10) A 2
C C23A 0.6597(10) 0.250(5) 0.104(3) 0.0254(10) Uani d . P D 0.1303(10) A 2
H H23A 0.6652 0.111736 0.107468 0.03 Uiso calc U P R 0.1303(10) A 2
C C24A 0.6277(14) 0.309(8) 0.072(6) 0.0285(13) Uani d . P D 0.1303(10) A 2
H H24A 0.61349 0.216247 0.042622 0.034 Uiso calc U P R 0.1303(10) A 2
C C25A 0.6167(14) 0.502(9) 0.082(7) 0.0263(16) Uani d . P D 0.1303(10) A 2
H H25A 0.593647 0.538239 0.067458 0.032 Uiso calc U P R 0.1303(10) A 2
C C26A 0.6401(8) 0.650(5) 0.115(3) 0.0221(10) Uani d . P D 0.1303(10) A 2
H H26A 0.633272 0.785822 0.120035 0.027 Uiso calc U P R 0.1303(10) A 2
C C27A 0.8183(5) 0.694(3) 0.3527(16) 0.0126(6) Uani d . P D 0.1303(10) A 2
C C28A 0.8243(7) 0.488(4) 0.3448(18) 0.0147(7) Uani d . P D 0.1303(10) A 2
H H28A 0.807598 0.407502 0.316767 0.018 Uiso calc U P R 0.1303(10) A 2
C C29A 0.8540(8) 0.398(5) 0.377(2) 0.0175(8) Uani d . P D 0.1303(10) A 2
H H29A 0.857643 0.258531 0.370733 0.021 Uiso calc U P R 0.1303(10) A 2
C C30A 0.8787(11) 0.518(6) 0.418(4) 0.0209(11) Uani d . P D 0.1303(10) A 2
H H30A 0.89838 0.460022 0.444355 0.025 Uiso calc U P R 0.1303(10) A 2
C C31A 0.8736(10) 0.726(6) 0.419(4) 0.0194(10) Uani d . P D 0.1303(10) A 2
H H31A 0.891818 0.808581 0.439087 0.023 Uiso calc U P R 0.1303(10) A 2
C C32A 0.8430(7) 0.815(4) 0.392(2) 0.0165(8) Uani d . P D 0.1303(10) A 2
H H32A 0.839081 0.954428 0.399199 0.02 Uiso calc U P R 0.1303(10) A 2
C C33A 0.7332(6) 0.433(4) 0.4107(11) 0.0179(7) Uani d . P D 0.1303(10) A 2
H H33A 0.744051 0.548828 0.433188 0.021 Uiso calc U P R 0.1303(10) A 2
C C34A 0.7171(7) 0.292(4) 0.4540(12) 0.0203(7) Uani d . P D 0.1303(10) A 2
H H34A 0.713961 0.289277 0.511037 0.024 Uiso calc U P R 0.1303(10) A 2
C C35A 0.7134(6) 0.218(3) 0.3223(12) 0.0146(6) Uani d . P D 0.1303(10) A 2
H H35A 0.706456 0.15399 0.272874 0.017 Uiso calc U P R 0.1303(10) A 2
C C36A 0.6895(10) -0.042(4) 0.413(2) 0.0307(10) Uani d . P D 0.1303(10) A 2
H H36D 0.66634 -0.041828 0.387265 0.046 Uiso calc U P R 0.1303(10) A 2
H H36E 0.687695 -0.061699 0.471765 0.046 Uiso calc U P R 0.1303(10) A 2
H H36F 0.703108 -0.150556 0.390174 0.046 Uiso calc U P R 0.1303(10) A 2
C C37A 0.7737(7) 0.462(4) 0.0781(12) 0.0195(7) Uani d . P D 0.1303(10) A 2
H H37A 0.765768 0.581913 0.052639 0.023 Uiso calc U P R 0.1303(10) A 2
C C38A 0.7904(7) 0.314(4) 0.0399(12) 0.0210(8) Uani d . P D 0.1303(10) A 2
H H38A 0.796947 0.310199 -0.015267 0.025 Uiso calc U P R 0.1303(10) A 2
C C39A 0.7852(6) 0.240(3) 0.1713(12) 0.0154(7) Uani d . P D 0.1303(10) A 2
H H39A 0.788195 0.174503 0.222425 0.018 Uiso calc U P R 0.1303(10) A 2
C C40A 0.8121(11) -0.027(4) 0.090(3) 0.0333(11) Uani d . P D 0.1303(10) A 2
H H40D 0.79456 -0.124784 0.07222 0.05 Uiso calc U P R 0.1303(10) A 2
H H40E 0.822797 -0.069662 0.141696 0.05 Uiso calc U P R 0.1303(10) A 2
H H40F 0.829764 -0.017815 0.048631 0.05 Uiso calc U P R 0.1303(10) A 2
N N5A 0.7315(5) 0.386(3) 0.3280(9) 0.0134(5) Uani d . P D 0.1303(10) A 2
N N6A 0.7065(6) 0.152(3) 0.3976(11) 0.0175(6) Uani d . P D 0.1303(10) A 2
N N7A 0.7695(5) 0.417(3) 0.1591(10) 0.0146(6) Uani d . P D 0.1303(10) A 2
N N8A 0.7959(6) 0.169(3) 0.0998(11) 0.0178(6) Uani d . P D 0.1303(10) A 2
S S3A 0.70154(17) 0.7665(10) 0.1826(4) 0.01683(17) Uani d . P D 0.1303(10) A 2
S S4A 0.78096(16) 0.8200(10) 0.3142(4) 0.01414(16) Uani d . P D 0.1303(10) A 2
Zn Zn3A 0.74690(7) 0.5882(5) 0.24404(14) 0.01174(9) Uani d . P . 0.1303(10) A 2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.399(5) ?
C1 C2 . 1.402(5) ?
C1 S1 . 1.773(3) ?
C2 C3 . 1.400(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.393(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.393(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.394(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.361(5) ?
C7 N1 . 1.385(4) ?
C7 H7 . 0.95 ?
C8 N2 . 1.375(5) ?
C8 H8 . 0.95 ?
C9 N1 . 1.330(4) ?
C9 N2 . 1.345(4) ?
C9 H9 . 0.95 ?
C10 N2 . 1.468(5) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
N1 Zn1 . 2.046(3) ?
S1 Zn1 . 2.3010(9) ?
C11 C12 . 1.406(5) ?
C11 C16 . 1.407(4) ?
C11 S2 . 1.766(3) ?
C12 C13 . 1.397(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.392(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.389(7) ?
C14 H14 . 0.95 ?
C15 C16 . 1.397(5) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C18 . 1.364(5) ?
C17 N3 . 1.385(4) ?
C17 H17 . 0.95 ?
C18 N4 . 1.374(5) ?
C18 H18 . 0.95 ?
C19 N3 . 1.336(4) ?
C19 N4 . 1.346(4) ?
C19 H19 . 0.95 ?
C20 N4 . 1.467(5) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
N3 Zn2 . 2.043(3) ?
S2 Zn2 . 2.2945(9) ?
C21 C22 . 1.390(6) ?
C21 C26 . 1.409(5) ?
C21 S3 . 1.777(4) ?
C22 C23 . 1.401(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.382(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.373(8) ?
C24 H24 . 0.95 ?
C25 C26 . 1.409(8) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C28 . 1.397(7) ?
C27 C32 . 1.403(5) ?
C27 S4 . 1.785(4) ?
C28 C29 . 1.391(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.394(7) ?
C29 H29 . 0.95 ?
C30 C31 . 1.398(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.391(6) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 C34 . 1.360(6) ?
C33 N5 . 1.384(4) ?
C33 H33 . 0.95 ?
C34 N6 . 1.373(6) ?
C34 H34 . 0.95 ?
C35 N5 . 1.325(5) ?
C35 N6 . 1.349(5) ?
C35 H35 . 0.95 ?
C36 N6 . 1.463(6) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.353(5) ?
C37 N7 . 1.385(4) ?
C37 H37 . 0.95 ?
C38 N8 . 1.377(5) ?
C38 H38 . 0.95 ?
C39 N7 . 1.325(5) ?
C39 N8 . 1.343(5) ?
C39 H39 . 0.95 ?
C40 N8 . 1.452(6) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
N5 Zn3 . 2.038(3) ?
N7 Zn3 . 2.036(3) ?
S3 Zn3 . 2.3038(10) ?
S4 Zn3 . 2.3023(10) ?
C21A C26A . 1.38(2) ?
C21A C22A . 1.39(2) ?
C21A S3A . 1.768(19) ?
C22A C23A . 1.38(2) ?
C22A H22A . 0.95 ?
C23A C24A . 1.39(3) ?
C23A H23A . 0.95 ?
C24A C25A . 1.37(2) ?
C24A H24A . 0.95 ?
C25A C26A . 1.43(3) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C27A C32A . 1.40(2) ?
C27A C28A . 1.40(2) ?
C27A S4A . 1.777(18) ?
C28A C29A . 1.39(2) ?
C28A H28A . 0.95 ?
C29A C30A . 1.41(3) ?
C29A H29A . 0.95 ?
C30A C31A . 1.40(2) ?
C30A H30A . 0.95 ?
C31A C32A . 1.39(3) ?
C31A H31A . 0.95 ?
C32A H32A . 0.95 ?
C33A C34A . 1.35(2) ?
C33A N5A . 1.40(2) ?
C33A H33A . 0.95 ?
C34A N6A . 1.37(2) ?
C34A H34A . 0.95 ?
C35A N5A . 1.32(2) ?
C35A N6A . 1.35(2) ?
C35A H35A . 0.95 ?
C36A N6A . 1.48(2) ?
C36A H36D . 0.98 ?
C36A H36E . 0.98 ?
C36A H36F . 0.98 ?
C37A C38A . 1.35(2) ?
C37A N7A . 1.38(2) ?
C37A H37A . 0.95 ?
C38A N8A . 1.39(2) ?
C38A H38A . 0.95 ?
C39A N7A . 1.34(2) ?
C39A N8A . 1.35(2) ?
C39A H39A . 0.95 ?
C40A N8A . 1.46(2) ?
C40A H40D . 0.98 ?
C40A H40E . 0.98 ?
C40A H40F . 0.98 ?
N5A Zn3A . 2.036(16) ?
N7A Zn3A . 2.028(16) ?
S3A Zn3A . 2.328(7) ?
S4A Zn3A . 2.319(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.3(3) ?
C6 C1 S1 . . 118.9(3) ?
C2 C1 S1 . . 122.8(3) ?
C3 C2 C1 . . 120.1(3) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C4 C3 C2 . . 121.3(4) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 118.6(4) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
C4 C5 C6 . . 120.4(4) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 121.3(4) ?
C5 C6 H6 . . 119.4 ?
C1 C6 H6 . . 119.4 ?
C8 C7 N1 . . 108.9(3) ?
C8 C7 H7 . . 125.5 ?
N1 C7 H7 . . 125.5 ?
C7 C8 N2 . . 106.5(3) ?
C7 C8 H8 . . 126.7 ?
N2 C8 H8 . . 126.7 ?
N1 C9 N2 . . 110.8(3) ?
N1 C9 H9 . . 124.6 ?
N2 C9 H9 . . 124.6 ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 N1 C7 . . 106.1(3) ?
C9 N1 Zn1 . . 129.8(2) ?
C7 N1 Zn1 . . 124.1(2) ?
C9 N2 C8 . . 107.7(3) ?
C9 N2 C10 . . 125.9(3) ?
C8 N2 C10 . . 126.4(3) ?
C1 S1 Zn1 . . 108.18(12) ?
N1 Zn1 N1 2_655 . 104.33(17) ?
N1 Zn1 S1 2_655 2_655 113.57(8) ?
N1 Zn1 S1 . 2_655 110.28(8) ?
N1 Zn1 S1 2_655 . 110.28(8) ?
N1 Zn1 S1 . . 113.57(8) ?
S1 Zn1 S1 2_655 . 105.04(5) ?
C12 C11 C16 . . 118.1(3) ?
C12 C11 S2 . . 123.1(3) ?
C16 C11 S2 . . 118.8(3) ?
C13 C12 C11 . . 121.0(3) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C14 C13 C12 . . 120.1(4) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C15 C14 C13 . . 119.8(4) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.4(4) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C11 . . 120.6(4) ?
C15 C16 H16 . . 119.7 ?
C11 C16 H16 . . 119.7 ?
C18 C17 N3 . . 109.4(3) ?
C18 C17 H17 . . 125.3 ?
N3 C17 H17 . . 125.3 ?
C17 C18 N4 . . 106.1(3) ?
C17 C18 H18 . . 126.9 ?
N4 C18 H18 . . 126.9 ?
N3 C19 N4 . . 110.7(3) ?
N3 C19 H19 . . 124.7 ?
N4 C19 H19 . . 124.7 ?
N4 C20 H20A . . 109.5 ?
N4 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
N4 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 N3 C17 . . 105.7(3) ?
C19 N3 Zn2 . . 130.0(2) ?
C17 N3 Zn2 . . 124.2(2) ?
C19 N4 C18 . . 108.0(3) ?
C19 N4 C20 . . 125.8(3) ?
C18 N4 C20 . . 126.1(3) ?
C11 S2 Zn2 . . 107.19(12) ?
N3 Zn2 N3 2_756 . 104.80(16) ?
N3 Zn2 S2 2_756 2_756 112.43(8) ?
N3 Zn2 S2 . 2_756 110.76(8) ?
N3 Zn2 S2 2_756 . 110.75(8) ?
N3 Zn2 S2 . . 112.43(8) ?
S2 Zn2 S2 2_756 . 105.83(5) ?
C22 C21 C26 . . 118.4(4) ?
C22 C21 S3 . . 124.4(3) ?
C26 C21 S3 . . 117.2(4) ?
C21 C22 C23 . . 120.0(4) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C24 C23 C22 . . 121.4(5) ?
C24 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
C25 C24 C23 . . 119.4(6) ?
C25 C24 H24 . . 120.3 ?
C23 C24 H24 . . 120.3 ?
C24 C25 C26 . . 120.2(6) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C21 C26 C25 . . 120.5(5) ?
C21 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C28 C27 C32 . . 118.1(4) ?
C28 C27 S4 . . 123.2(3) ?
C32 C27 S4 . . 118.6(4) ?
C29 C28 C27 . . 121.0(4) ?
C29 C28 H28 . . 119.5 ?
C27 C28 H28 . . 119.5 ?
C28 C29 C30 . . 120.7(5) ?
C28 C29 H29 . . 119.7 ?
C30 C29 H29 . . 119.7 ?
C29 C30 C31 . . 118.6(5) ?
C29 C30 H30 . . 120.7 ?
C31 C30 H30 . . 120.7 ?
C32 C31 C30 . . 120.7(4) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C27 . . 120.8(4) ?
C31 C32 H32 . . 119.6 ?
C27 C32 H32 . . 119.6 ?
C34 C33 N5 . . 109.3(4) ?
C34 C33 H33 . . 125.4 ?
N5 C33 H33 . . 125.4 ?
C33 C34 N6 . . 106.4(3) ?
C33 C34 H34 . . 126.8 ?
N6 C34 H34 . . 126.8 ?
N5 C35 N6 . . 111.1(3) ?
N5 C35 H35 . . 124.5 ?
N6 C35 H35 . . 124.5 ?
N6 C36 H36A . . 109.5 ?
N6 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
N6 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 N7 . . 109.4(4) ?
C38 C37 H37 . . 125.3 ?
N7 C37 H37 . . 125.3 ?
C37 C38 N8 . . 106.5(3) ?
C37 C38 H38 . . 126.8 ?
N8 C38 H38 . . 126.8 ?
N7 C39 N8 . . 111.4(3) ?
N7 C39 H39 . . 124.3 ?
N8 C39 H39 . . 124.3 ?
N8 C40 H40A . . 109.5 ?
N8 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
N8 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C35 N5 C33 . . 105.8(3) ?
C35 N5 Zn3 . . 129.1(2) ?
C33 N5 Zn3 . . 125.0(3) ?
C35 N6 C34 . . 107.5(3) ?
C35 N6 C36 . . 126.1(4) ?
C34 N6 C36 . . 126.4(4) ?
C39 N7 C37 . . 105.5(3) ?
C39 N7 Zn3 . . 133.8(3) ?
C37 N7 Zn3 . . 120.3(3) ?
C39 N8 C38 . . 107.2(3) ?
C39 N8 C40 . . 127.0(4) ?
C38 N8 C40 . . 125.8(4) ?
C21 S3 Zn3 . . 108.35(14) ?
C27 S4 Zn3 . . 105.91(14) ?
N7 Zn3 N5 . . 103.80(13) ?
N7 Zn3 S4 . . 113.26(9) ?
N5 Zn3 S4 . . 110.52(9) ?
N7 Zn3 S3 . . 106.72(9) ?
N5 Zn3 S3 . . 116.57(9) ?
S4 Zn3 S3 . . 106.13(4) ?
C26A C21A C22A . . 122.(2) ?
C26A C21A S3A . . 119.(2) ?
C22A C21A S3A . . 119.4(17) ?
C23A C22A C21A . . 119.(2) ?
C23A C22A H22A . . 120.7 ?
C21A C22A H22A . . 120.7 ?
C22A C23A C24A . . 120.(3) ?
C22A C23A H23A . . 119.8 ?
C24A C23A H23A . . 119.8 ?
C25A C24A C23A . . 120.(4) ?
C25A C24A H24A . . 120.0 ?
C23A C24A H24A . . 120.0 ?
C24A C25A C26A . . 120.(3) ?
C24A C25A H25A . . 120.1 ?
C26A C25A H25A . . 120.1 ?
C21A C26A C25A . . 118.(3) ?
C21A C26A H26A . . 121.0 ?
C25A C26A H26A . . 121.0 ?
C32A C27A C28A . . 120.1(19) ?
C32A C27A S4A . . 115.3(17) ?
C28A C27A S4A . . 124.6(17) ?
C29A C28A C27A . . 122.(2) ?
C29A C28A H28A . . 119.1 ?
C27A C28A H28A . . 119.1 ?
C28A C29A C30A . . 119.(3) ?
C28A C29A H29A . . 120.6 ?
C30A C29A H29A . . 120.6 ?
C31A C30A C29A . . 118.(3) ?
C31A C30A H30A . . 120.8 ?
C29A C30A H30A . . 120.8 ?
C32A C31A C30A . . 123.(3) ?
C32A C31A H31A . . 118.6 ?
C30A C31A H31A . . 118.6 ?
C31A C32A C27A . . 118.(2) ?
C31A C32A H32A . . 121.2 ?
C27A C32A H32A . . 121.2 ?
C34A C33A N5A . . 110.3(18) ?
C34A C33A H33A . . 124.8 ?
N5A C33A H33A . . 124.8 ?
C33A C34A N6A . . 104.8(16) ?
C33A C34A H34A . . 127.6 ?
N6A C34A H34A . . 127.6 ?
N5A C35A N6A . . 109.5(16) ?
N5A C35A H35A . . 125.2 ?
N6A C35A H35A . . 125.2 ?
N6A C36A H36D . . 109.5 ?
N6A C36A H36E . . 109.5 ?
H36D C36A H36E . . 109.5 ?
N6A C36A H36F . . 109.5 ?
H36D C36A H36F . . 109.5 ?
H36E C36A H36F . . 109.5 ?
C38A C37A N7A . . 111.2(18) ?
C38A C37A H37A . . 124.4 ?
N7A C37A H37A . . 124.4 ?
C37A C38A N8A . . 104.3(16) ?
C37A C38A H38A . . 127.9 ?
N8A C38A H38A . . 127.9 ?
N7A C39A N8A . . 109.2(17) ?
N7A C39A H39A . . 125.4 ?
N8A C39A H39A . . 125.4 ?
N8A C40A H40D . . 109.5 ?
N8A C40A H40E . . 109.5 ?
H40D C40A H40E . . 109.5 ?
N8A C40A H40F . . 109.5 ?
H40D C40A H40F . . 109.5 ?
H40E C40A H40F . . 109.5 ?
C35A N5A C33A . . 105.6(16) ?
C35A N5A Zn3A . . 133.0(14) ?
C33A N5A Zn3A . . 120.2(14) ?
C35A N6A C34A . . 109.4(16) ?
C35A N6A C36A . . 123.(2) ?
C34A N6A C36A . . 127.(2) ?
C39A N7A C37A . . 105.8(16) ?
C39A N7A Zn3A . . 126.7(13) ?
C37A N7A Zn3A . . 127.4(15) ?
C39A N8A C38A . . 109.1(16) ?
C39A N8A C40A . . 124.(2) ?
C38A N8A C40A . . 127.(2) ?
C21A S3A Zn3A . . 106.9(9) ?
C27A S4A Zn3A . . 107.9(8) ?
N7A Zn3A N5A . . 103.5(8) ?
N7A Zn3A S4A . . 117.9(6) ?
N5A Zn3A S4A . . 106.4(5) ?
N7A Zn3A S3A . . 109.1(5) ?
N5A Zn3A S3A . . 113.5(6) ?
S4A Zn3A S3A . . 106.6(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 2.3(5) ?
S1 C1 C2 C3 . . . . -176.2(3) ?
C1 C2 C3 C4 . . . . -1.4(6) ?
C2 C3 C4 C5 . . . . 0.0(6) ?
C3 C4 C5 C6 . . . . 0.3(6) ?
C4 C5 C6 C1 . . . . 0.7(6) ?
C2 C1 C6 C5 . . . . -2.0(5) ?
S1 C1 C6 C5 . . . . 176.6(3) ?
N1 C7 C8 N2 . . . . 0.0(4) ?
N2 C9 N1 C7 . . . . 0.3(4) ?
N2 C9 N1 Zn1 . . . . -177.2(2) ?
C8 C7 N1 C9 . . . . -0.2(4) ?
C8 C7 N1 Zn1 . . . . 177.5(2) ?
N1 C9 N2 C8 . . . . -0.4(4) ?
N1 C9 N2 C10 . . . . -178.6(3) ?
C7 C8 N2 C9 . . . . 0.2(4) ?
C7 C8 N2 C10 . . . . 178.5(3) ?
C6 C1 S1 Zn1 . . . . 156.1(2) ?
C2 C1 S1 Zn1 . . . . -25.4(3) ?
C16 C11 C12 C13 . . . . -1.0(5) ?
S2 C11 C12 C13 . . . . 175.8(3) ?
C11 C12 C13 C14 . . . . 0.9(5) ?
C12 C13 C14 C15 . . . . -0.1(6) ?
C13 C14 C15 C16 . . . . -0.5(6) ?
C14 C15 C16 C11 . . . . 0.4(6) ?
C12 C11 C16 C15 . . . . 0.3(5) ?
S2 C11 C16 C15 . . . . -176.6(3) ?
N3 C17 C18 N4 . . . . 0.4(4) ?
N4 C19 N3 C17 . . . . 0.1(4) ?
N4 C19 N3 Zn2 . . . . 177.1(2) ?
C18 C17 N3 C19 . . . . -0.3(4) ?
C18 C17 N3 Zn2 . . . . -177.6(2) ?
N3 C19 N4 C18 . . . . 0.2(4) ?
N3 C19 N4 C20 . . . . 178.7(3) ?
C17 C18 N4 C19 . . . . -0.3(4) ?
C17 C18 N4 C20 . . . . -178.8(3) ?
C12 C11 S2 Zn2 . . . . 25.6(3) ?
C16 C11 S2 Zn2 . . . . -157.6(2) ?
C26 C21 C22 C23 . . . . 2.8(7) ?
S3 C21 C22 C23 . . . . -178.6(4) ?
C21 C22 C23 C24 . . . . -1.5(11) ?
C22 C23 C24 C25 . . . . 0.0(19) ?
C23 C24 C25 C26 . . . . 0.(2) ?
C22 C21 C26 C25 . . . . -2.8(9) ?
S3 C21 C26 C25 . . . . 178.5(7) ?
C24 C25 C26 C21 . . . . 1.4(16) ?
C32 C27 C28 C29 . . . . 0.6(6) ?
S4 C27 C28 C29 . . . . 179.8(3) ?
C27 C28 C29 C30 . . . . -1.0(6) ?
C28 C29 C30 C31 . . . . 1.1(8) ?
C29 C30 C31 C32 . . . . -0.8(11) ?
C30 C31 C32 C27 . . . . 0.4(10) ?
C28 C27 C32 C31 . . . . -0.3(7) ?
S4 C27 C32 C31 . . . . -179.5(5) ?
N5 C33 C34 N6 . . . . 0.3(5) ?
N7 C37 C38 N8 . . . . 0.6(5) ?
N6 C35 N5 C33 . . . . -0.4(4) ?
N6 C35 N5 Zn3 . . . . -178.3(3) ?
C34 C33 N5 C35 . . . . 0.0(4) ?
C34 C33 N5 Zn3 . . . . 178.1(3) ?
N5 C35 N6 C34 . . . . 0.5(5) ?
N5 C35 N6 C36 . . . . -178.0(4) ?
C33 C34 N6 C35 . . . . -0.5(5) ?
C33 C34 N6 C36 . . . . 178.1(4) ?
N8 C39 N7 C37 . . . . 0.0(4) ?
N8 C39 N7 Zn3 . . . . 172.4(3) ?
C38 C37 N7 C39 . . . . -0.4(5) ?
C38 C37 N7 Zn3 . . . . -174.0(3) ?
N7 C39 N8 C38 . . . . 0.4(5) ?
N7 C39 N8 C40 . . . . -179.1(5) ?
C37 C38 N8 C39 . . . . -0.6(5) ?
C37 C38 N8 C40 . . . . 178.8(5) ?
C22 C21 S3 Zn3 . . . . 5.0(4) ?
C26 C21 S3 Zn3 . . . . -176.3(3) ?
C28 C27 S4 Zn3 . . . . 14.6(3) ?
C32 C27 S4 Zn3 . . . . -166.3(3) ?
C26A C21A C22A C23A . . . . -6.(5) ?
S3A C21A C22A C23A . . . . 173.(3) ?
C21A C22A C23A C24A . . . . 12.(7) ?
C22A C23A C24A C25A . . . . -14.(13) ?
C23A C24A C25A C26A . . . . 9.(16) ?
C22A C21A C26A C25A . . . . 1.(8) ?
S3A C21A C26A C25A . . . . -178.(6) ?
C24A C25A C26A C21A . . . . -3.(14) ?
C32A C27A C28A C29A . . . . 2.(5) ?
S4A C27A C28A C29A . . . . -180.(3) ?
C27A C28A C29A C30A . . . . 0.(6) ?
C28A C29A C30A C31A . . . . -5.(8) ?
C29A C30A C31A C32A . . . . 10.(9) ?
C30A C31A C32A C27A . . . . -8.(8) ?
C28A C27A C32A C31A . . . . 2.(5) ?
S4A C27A C32A C31A . . . . -177.(3) ?
N5A C33A C34A N6A . . . . 2.(3) ?
N7A C37A C38A N8A . . . . 2.(3) ?
N6A C35A N5A C33A . . . . -5.(3) ?
N6A C35A N5A Zn3A . . . . -172.1(17) ?
C34A C33A N5A C35A . . . . 2.(3) ?
C34A C33A N5A Zn3A . . . . 170.9(19) ?
N5A C35A N6A C34A . . . . 7.(3) ?
N5A C35A N6A C36A . . . . -174.(3) ?
C33A C34A N6A C35A . . . . -5.(3) ?
C33A C34A N6A C36A . . . . 176.(3) ?
N8A C39A N7A C37A . . . . -5.(3) ?
N8A C39A N7A Zn3A . . . . 178.0(17) ?
C38A C37A N7A C39A . . . . 2.(3) ?
C38A C37A N7A Zn3A . . . . 178.9(19) ?
N7A C39A N8A C38A . . . . 6.(3) ?
N7A C39A N8A C40A . . . . -176.(3) ?
C37A C38A N8A C39A . . . . -5.(3) ?
C37A C38A N8A C40A . . . . 178.(3) ?
C26A C21A S3A Zn3A . . . . 165.(3) ?
C22A C21A S3A Zn3A . . . . -14.(3) ?
C32A C27A S4A Zn3A . . . . 175.(2) ?
C28A C27A S4A Zn3A . . . . -3.(3) ?

