# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1410012'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C46 H44 N12 O6 S2 Zn2, 4(H2 O)
;
_chemical_formula_sum            'C46 H52 N12 O10 S2 Zn2'
_chemical_formula_weight         1127.86

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           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   14.6884(3)
_cell_length_b                   20.5485(5)
_cell_length_c                   32.5555(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9826.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9656
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      32.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4672
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.8222
_exptl_absorpt_process_details   
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            103708
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         32.12
_reflns_number_total             17171
_reflns_number_gt                14007
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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 > 2σ(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.

N1 and C10 atoms are disordered over two alternative positions with 
refined occupancy factor of 0.692(14) and 0.308(14) and the hydrogen 
atom of the disordered amine group was not located from 
Difference Fourier Map. 

Restraints were applied to four carbon atoms of the pyridine (C43/C46)
due to high vibrational motion observed in this ring. The restraints
were applied with ISOR, SIMU and DELU instructions. 

;

_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)+(0.0328P)²+13.7950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17171
_refine_ls_number_parameters     695
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.147
_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 0.444131(17) 0.379545(12) 0.112357(7) 0.02323(6) Uani 1 1 d . . .
Zn2 Zn 0.360635(17) 0.380204(12) 0.202140(7) 0.02454(6) Uani 1 1 d . . .
O10 O 0.38931(12) 0.31800(7) 0.15457(5) 0.0286(3) Uani 1 1 d . A .
O30 O 0.43867(11) 0.43625(7) 0.16445(4) 0.0259(3) Uani 1 1 d . A .
N1 N 0.5180(3) 0.29866(18) 0.08856(16) 0.0295(10) Uani 0.692(14) 1 d P A 1
C10 C 0.5340(3) 0.2426(2) 0.11604(19) 0.0374(12) Uani 0.692(14) 1 d P A 1
H10A H 0.5770 0.2563 0.1378 0.045 Uiso 0.692(14) 1 calc PR A 1
H10B H 0.5640 0.2078 0.1000 0.045 Uiso 0.692(14) 1 calc PR A 1
N1' N 0.5434(6) 0.3099(4) 0.1036(3) 0.0299(19) Uani 0.308(14) 1 d P A 2
C10' C 0.5068(8) 0.2432(4) 0.0989(4) 0.037(3) Uani 0.308(14) 1 d P A 2
H10C H 0.5585 0.2136 0.0933 0.045 Uiso 0.308(14) 1 calc PR A 2
H10D H 0.4668 0.2425 0.0744 0.045 Uiso 0.308(14) 1 calc PR A 2
C11 C 0.45206(19) 0.21500(11) 0.13589(7) 0.0347(5) Uani 1 1 d . . .
C12 C 0.38961(16) 0.25325(11) 0.15759(7) 0.0289(4) Uani 1 1 d . A .
C13 C 0.3274(2) 0.22323(14) 0.18419(9) 0.0443(6) Uani 1 1 d . . .
H13 H 0.2868 0.2493 0.1999 0.053 Uiso 1 1 calc R A .
C14 C 0.3243(3) 0.15628(17) 0.18791(12) 0.0706(12) Uani 1 1 d . A .
H14 H 0.2816 0.1374 0.2063 0.085 Uiso 1 1 d R . .
C15 C 0.3813(4) 0.11801(16) 0.16490(13) 0.0769(13) Uani 1 1 d . . .
H15 H 0.3769 0.0719 0.1662 0.092 Uiso 1 1 calc R A .
C16 C 0.4450(3) 0.14710(14) 0.13984(10) 0.0565(9) Uani 1 1 d . A .
H16 H 0.4857 0.1203 0.1247 0.068 Uiso 1 1 calc R . .
C20 C 0.60196(18) 0.32181(15) 0.06880(8) 0.0423(6) Uani 1 1 d . . .
H20A H 0.6142 0.2944 0.0444 0.051 Uiso 1 1 calc R A 1
H20B H 0.6533 0.3159 0.0882 0.051 Uiso 1 1 calc R A 1
C21 C 0.59946(16) 0.39139(15) 0.05566(7) 0.0383(6) Uani 1 1 d . A .
N22 N 0.53649(15) 0.42982(11) 0.07314(6) 0.0354(4) Uani 1 1 d . A .
C23 C 0.5339(2) 0.49304(15) 0.06347(9) 0.0490(7) Uani 1 1 d . . .
H23 H 0.4891 0.5198 0.0760 0.059 Uiso 1 1 calc R A .
C24 C 0.5941(3) 0.52089(19) 0.03586(11) 0.0642(10) Uani 1 1 d . A .
H24 H 0.5914 0.5660 0.0296 0.077 Uiso 1 1 calc R . .
C25 C 0.6587(3) 0.4809(2) 0.01758(11) 0.0716(12) Uani 1 1 d . . .
H25 H 0.7010 0.4985 -0.0015 0.086 Uiso 1 1 calc R A .
C26 C 0.6613(2) 0.4156(2) 0.02716(10) 0.0569(9) Uani 1 1 d . A .
H26 H 0.7046 0.3876 0.0145 0.068 Uiso 1 1 calc R . .
N2 N 0.32045(16) 0.46390(10) 0.23735(6) 0.0354(4) Uani 1 1 d . A .
H2 H 0.3469 0.4632 0.2599 0.043 Uiso 1 1 d R . .
C30 C 0.3422(2) 0.52544(12) 0.21539(8) 0.0374(5) Uani 1 1 d . . .
H30A H 0.3235 0.5626 0.2328 0.045 Uiso 1 1 calc R A .
H30B H 0.3059 0.5273 0.1898 0.045 Uiso 1 1 calc R . .
C31 C 0.44054(19) 0.53287(11) 0.20475(7) 0.0346(5) Uani 1 1 d . A .
C32 C 0.48446(16) 0.48830(10) 0.17850(6) 0.0270(4) Uani 1 1 d . . .
C33 C 0.57507(17) 0.49928(11) 0.16711(8) 0.0318(5) Uani 1 1 d . A .
H33 H 0.6054 0.4691 0.1497 0.038 Uiso 1 1 calc R . .
C34 C 0.6209(2) 0.55414(12) 0.18114(9) 0.0428(6) Uani 1 1 d . . .
H34 H 0.6819 0.5617 0.1726 0.051 Uiso 1 1 calc R A .
C35 C 0.5791(2) 0.59774(13) 0.20725(10) 0.0506(8) Uani 1 1 d . A .
H35 H 0.6111 0.6348 0.2171 0.061 Uiso 1 1 calc R . .
C36 C 0.4899(2) 0.58689(13) 0.21897(9) 0.0470(7) Uani 1 1 d . . .
H36 H 0.4613 0.6168 0.2371 0.056 Uiso 1 1 calc R A .
C40 C 0.2212(2) 0.45782(15) 0.24455(8) 0.0443(7) Uani 1 1 d . . .
H40A H 0.1951 0.5014 0.2499 0.053 Uiso 1 1 calc R A .
H40B H 0.2104 0.4304 0.2691 0.053 Uiso 1 1 calc R . .
C41 C 0.17515(17) 0.42806(14) 0.20804(8) 0.0390(6) Uani 1 1 d . A .
N42 N 0.22374(13) 0.38537(11) 0.18625(6) 0.0328(4) Uani 1 1 d . A .
C43 C 0.18577(17) 0.35521(15) 0.15355(8) 0.0389(6) Uani 1 1 d U . .
H43 H 0.2211 0.3247 0.1385 0.047 Uiso 1 1 calc R A .
C44 C 0.0974(2) 0.36724(17) 0.14141(10) 0.0508(8) Uani 1 1 d U A .
H44 H 0.0721 0.3456 0.1183 0.061 Uiso 1 1 calc R . .
C45 C 0.0468(2) 0.41137(18) 0.16351(12) 0.0573(9) Uani 1 1 d U . .
H45 H -0.0140 0.4209 0.1555 0.069 Uiso 1 1 calc R A .
C46 C 0.08435(19) 0.44192(16) 0.19735(11) 0.0527(8) Uani 1 1 d U A .
H46 H 0.0494 0.4718 0.2131 0.063 Uiso 1 1 calc R . .
N50 N 0.33267(13) 0.32649(9) 0.05233(6) 0.0277(4) Uani 1 1 d . A .
C51 C 0.28395(14) 0.38043(10) 0.06033(6) 0.0238(4) Uani 1 1 d . . .
N52 N 0.32653(13) 0.42049(9) 0.08779(5) 0.0260(3) Uani 1 1 d . A .
C53 C 0.28632(18) 0.47690(11) 0.09727(7) 0.0316(5) Uani 1 1 d . . .
H53 H 0.3163 0.5058 0.1156 0.038 Uiso 1 1 calc R A .
C54 C 0.20296(18) 0.49449(12) 0.08143(7) 0.0342(5) Uani 1 1 d . A .
H54 H 0.1748 0.5347 0.0882 0.041 Uiso 1 1 calc R . .
C55 C 0.16247(16) 0.45018(12) 0.05498(7) 0.0309(4) Uani 1 1 d . . .
H55 H 0.1039 0.4601 0.0443 0.037 Uiso 1 1 calc R A .
N56 N 0.20171(13) 0.39416(9) 0.04372(6) 0.0275(4) Uani 1 1 d . A .
C61 C 0.20285(16) 0.23247(10) 0.04998(6) 0.0275(4) Uani 1 1 d . A .
C62 C 0.21918(18) 0.19302(11) 0.08416(7) 0.0327(5) Uani 1 1 d . . .
H62 H 0.2797 0.1864 0.0935 0.039 Uiso 1 1 calc R . .
C63 C 0.14762(19) 0.16379(12) 0.10427(8) 0.0365(5) Uani 1 1 d . . .
H63 H 0.1593 0.1374 0.1277 0.044 Uiso 1 1 calc R . .
C64 C 0.05728(18) 0.17234(11) 0.09071(8) 0.0336(5) Uani 1 1 d . . .
C65 C 0.04204(17) 0.21239(12) 0.05652(8) 0.0332(5) Uani 1 1 d . . .
H65 H -0.0183 0.2190 0.0468 0.040 Uiso 1 1 calc R . .
C66 C 0.11392(17) 0.24231(11) 0.03683(7) 0.0305(4) Uani 1 1 d . . .
H66 H 0.1025 0.2700 0.0140 0.037 Uiso 1 1 calc R . .
N60 N -0.01276(18) 0.14097(12) 0.11013(8) 0.0463(6) Uani 1 1 d . . .
H60A H 0.0035 0.1218 0.1340 0.056 Uiso 1 1 d R . .
H60B H -0.0647 0.1537 0.1029 0.056 Uiso 1 1 d R . .
N70 N 0.30920(13) 0.32854(10) 0.28523(6) 0.0292(4) Uani 1 1 d . A .
C71 C 0.39622(14) 0.30864(10) 0.28001(6) 0.0241(4) Uani 1 1 d . . .
N72 N 0.43357(12) 0.32851(9) 0.24372(5) 0.0258(3) Uani 1 1 d . A .
C73 C 0.51883(16) 0.31011(12) 0.23531(7) 0.0315(4) Uani 1 1 d . . .
H73 H 0.5454 0.3228 0.2100 0.038 Uiso 1 1 d R A .
C74 C 0.56935(17) 0.27291(13) 0.26207(8) 0.0354(5) Uani 1 1 d . A .
H74 H 0.6301 0.2603 0.2561 0.042 Uiso 1 1 d R . .
C75 C 0.52676(17) 0.25584(11) 0.29843(7) 0.0326(5) Uani 1 1 d . . .
H75 H 0.5600 0.2305 0.3177 0.039 Uiso 1 1 calc R A .
N76 N 0.44193(13) 0.27291(9) 0.30797(6) 0.0284(4) Uani 1 1 d . A .
C81 C 0.31347(15) 0.35844(12) 0.36672(6) 0.0283(4) Uani 1 1 d . A .
C82 C 0.30116(17) 0.42591(13) 0.36746(7) 0.0337(5) Uani 1 1 d . . .
H82 H 0.2679 0.4466 0.3461 0.040 Uiso 1 1 calc R . .
C83 C 0.33706(18) 0.46249(12) 0.39900(8) 0.0358(5) Uani 1 1 d . . .
H83 H 0.3297 0.5084 0.3989 0.043 Uiso 1 1 calc R . .
C84 C 0.38444(16) 0.43257(12) 0.43130(7) 0.0310(4) Uani 1 1 d . . .
C85 C 0.39859(16) 0.36495(12) 0.42958(7) 0.0306(4) Uani 1 1 d . . .
H85 H 0.4325 0.3441 0.4506 0.037 Uiso 1 1 calc R . .
C86 C 0.36360(16) 0.32854(11) 0.39749(7) 0.0294(4) Uani 1 1 d . . .
H86 H 0.3740 0.2829 0.3965 0.035 Uiso 1 1 calc R . .
N80 N 0.41863(17) 0.46874(11) 0.46306(7) 0.0415(5) Uani 1 1 d . . .
H80A H 0.3995 0.5101 0.4637 0.050 Uiso 1 1 d R . .
H80B H 0.4266 0.4478 0.4868 0.050 Uiso 1 1 d R . .
S1 S 0.29552(4) 0.26883(3) 0.024711(16) 0.02819(11) Uani 1 1 d . . .
O1 O 0.26270(13) 0.28938(9) -0.01521(5) 0.0375(4) Uani 1 1 d . A .
O2 O 0.36957(14) 0.22202(9) 0.02370(6) 0.0426(4) Uani 1 1 d . A .
S2 S 0.25874(4) 0.31495(3) 0.327478(16) 0.03067(12) Uani 1 1 d . . .
O3 O 0.16977(12) 0.34503(11) 0.32334(6) 0.0420(4) Uani 1 1 d . A .
O4 O 0.25681(13) 0.24670(10) 0.33930(5) 0.0399(4) Uani 1 1 d . A .
O1W O 0.44628(15) 0.10068(10) 0.03958(7) 0.0466(5) Uani 1 1 d . . .
H1WA H 0.5072 0.1131 0.0433 0.056 Uiso 1 1 d R . .
H1WB H 0.4195 0.1396 0.0378 0.056 Uiso 1 1 d R . .
O2W O 0.63704(14) 0.10954(10) 0.04272(6) 0.0449(5) Uani 1 1 d . . .
H2WA H 0.6780 0.1220 0.0615 0.054 Uiso 1 1 d R . .
H2WB H 0.6621 0.1231 0.0189 0.054 Uiso 1 1 d R . .
O3W O 0.28223(16) 0.33721(10) -0.09329(6) 0.0481(5) Uani 1 1 d . . .
H3WA H 0.2838 0.3095 -0.0715 0.058 Uiso 1 1 d R . .
H3WB H 0.2754 0.3089 -0.1131 0.058 Uiso 1 1 d R . .
O4W O 0.3000(5) 0.6429(3) 0.28878(18) 0.0457(12) Uani 0.40 1 d P . .
O5W O 0.3459(7) 0.6430(6) 0.3020(3) 0.045(3) Uani 0.25 1 d P . .
O6W O 0.3609(8) 0.6224(6) 0.3135(3) 0.035(2) Uani 0.20 1 d P . .
O7W O 0.3887(10) 0.5280(7) 0.3135(4) 0.045(3) Uani 0.15 1 d P . .



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 O10 2.0338(15) . y
Zn1 O30 2.0592(15) . y
Zn1 N1' 2.062(7) . ?
Zn1 N52 2.0813(19) . y
Zn1 N22 2.130(2) . y
Zn1 N1 2.131(3) . y
Zn2 N72 2.0268(18) . y
Zn2 O30 2.0360(15) . y
Zn2 O10 2.0518(15) . y
Zn2 N42 2.079(2) . y
Zn2 N2 2.149(2) . y
Zn1 Zn2 3.1698(3) . y
O10 C12 1.334(3) . ?
O30 C32 1.344(3) . ?
N1 C20 1.469(4) . ?
N1 C10 1.477(7) . ?
C10 C11 1.479(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1' C20 1.442(8) . ?
N1' C10' 1.480(15) . ?
C10' C11 1.560(11) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11 C12 1.400(4) . ?
C11 C16 1.405(4) . ?
C12 C13 1.402(4) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C21 1.493(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N22 1.343(3) . ?
C21 C26 1.391(4) . ?
N22 C23 1.337(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N2 C40 1.481(4) . ?
N2 C30 1.487(3) . ?
N2 H2 0.8313 . ?
C30 C31 1.493(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.405(4) . ?
C31 C32 1.409(3) . ?
C32 C33 1.400(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.498(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.335(3) . ?
C41 C46 1.408(4) . ?
N42 C43 1.352(3) . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N50 C51 1.345(3) . ?
N50 S1 1.584(2) . ?
C51 N56 1.353(3) . ?
C51 N52 1.367(3) . ?
N52 C53 1.337(3) . ?
C53 C54 1.377(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(4) . ?
C54 H54 0.9500 . ?
C55 N56 1.339(3) . ?
C55 H55 0.9500 . ?
C61 C66 1.389(3) . ?
C61 C62 1.397(3) . ?
C61 S1 1.757(2) . ?
C62 C63 1.376(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.410(4) . ?
C63 H63 0.9500 . ?
C64 N60 1.369(3) . ?
C64 C65 1.402(3) . ?
C65 C66 1.380(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
N60 H60A 0.9038 . ?
N60 H60B 0.8403 . ?
N70 C71 1.353(3) . ?
N70 S2 1.5871(19) . ?
C71 N76 1.348(3) . ?
C71 N72 1.365(3) . ?
N72 C73 1.337(3) . ?
C73 C74 1.376(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(4) . ?
C74 H74 0.9500 . ?
C75 N76 1.331(3) . ?
C75 H75 0.9500 . ?
C81 C86 1.387(3) . ?
C81 C82 1.398(4) . ?
C81 S2 1.754(2) . ?
C82 C83 1.378(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.403(3) . ?
C83 H83 0.9500 . ?
C84 N80 1.369(3) . ?
C84 C85 1.406(3) . ?
C85 C86 1.384(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N80 H80A 0.8962 . ?
N80 H80B 0.8933 . ?
S1 O1 1.4492(17) . ?
S1 O2 1.4524(19) . ?
S2 O3 1.4520(19) . ?
S2 O4 1.454(2) . ?
O1W H1WA 0.9388 . ?
O1W H1WB 0.8938 . ?
O2W H2WA 0.8955 . ?
O2W H2WB 0.9036 . ?
O3W H3WA 0.9088 . ?
O3W H3WB 0.8734 . ?
O4W O5W 0.799(10) . ?
O4W O6W 1.275(11) . ?
O5W O6W 0.608(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Zn1 O30 77.29(6) . . y
O10 Zn1 N1' 86.7(2) . . ?
O30 Zn1 N1' 122.3(3) . . ?
O10 Zn1 N52 100.51(7) . . y
O30 Zn1 N52 93.18(7) . . y
N1' Zn1 N52 144.4(3) . . ?
O10 Zn1 N22 163.48(8) . . y
O30 Zn1 N22 104.12(7) . . y
N1' Zn1 N22 78.6(2) . . y
N52 Zn1 N22 95.86(8) . . y
O10 Zn1 N1 87.84(10) . . y
O30 Zn1 N1 139.51(17) . . y
N1' Zn1 N1 17.9(2) . . ?
N52 Zn1 N1 126.76(18) . . y
N22 Zn1 N1 80.56(11) . . y
N72 Zn2 O30 113.66(7) . . y
N72 Zn2 O10 93.96(7) . . y
O30 Zn2 O10 77.41(6) . . y
N72 Zn2 N42 134.76(7) . . y
O30 Zn2 N42 111.45(7) . . y
O10 Zn2 N42 92.43(8) . . y
N72 Zn2 N2 102.03(7) . . y
O30 Zn2 N2 91.34(7) . . y
O10 Zn2 N2 163.21(7) . . y
N42 Zn2 N2 79.99(9) . . y
C12 O10 Zn1 131.97(14) . . ?
C12 O10 Zn2 124.49(14) . . ?
Zn1 O10 Zn2 101.77(7) . . y
C32 O30 Zn2 121.80(13) . . ?
C32 O30 Zn1 135.33(14) . . ?
Zn2 O30 Zn1 101.43(6) . . y
C20 N1 C10 112.6(4) . . ?
C20 N1 Zn1 109.5(2) . . ?
C10 N1 Zn1 117.9(3) . . ?
N1 C10 C11 115.8(4) . . ?
N1 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C20 N1' C10' 107.0(8) . . ?
C20 N1' Zn1 114.4(5) . . ?
C10' N1' Zn1 113.6(8) . . ?
N1' C10' C11 116.9(8) . . ?
N1' C10' H10C 108.1 . . ?
C11 C10' H10C 108.1 . . ?
N1' C10' H10D 108.1 . . ?
C11 C10' H10D 108.1 . . ?
H10C C10' H10D 107.3 . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 C10 122.6(2) . . ?
C16 C11 C10 118.7(3) . . ?
C12 C11 C10' 121.3(4) . . ?
C16 C11 C10' 118.5(4) . . ?
C10 C11 C10' 25.9(4) . . ?
O10 C12 C11 121.7(2) . . ?
O10 C12 C13 118.8(2) . . ?
C11 C12 C13 119.5(2) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 122.3(3) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
N1' C20 N1 26.0(3) . . ?
N1' C20 C21 111.9(4) . . ?
N1 C20 C21 114.5(2) . . ?
N1' C20 H20A 129.9 . . ?
N1 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
N1' C20 H20B 86.2 . . ?
N1 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N22 C21 C26 121.5(3) . . ?
N22 C21 C20 117.3(2) . . ?
C26 C21 C20 121.2(3) . . ?
C23 N22 C21 119.4(2) . . ?
C23 N22 Zn1 126.4(2) . . ?
C21 N22 Zn1 114.05(18) . . ?
N22 C23 C24 122.4(3) . . ?
N22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C21 C26 H26 120.6 . . ?
C40 N2 C30 111.0(2) . . ?
C40 N2 Zn2 106.68(17) . . ?
C30 N2 Zn2 111.40(14) . . ?
C40 N2 H2 108.6 . . ?
C30 N2 H2 109.8 . . ?
Zn2 N2 H2 109.2 . . ?
N2 C30 C31 114.0(2) . . ?
N2 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N2 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 C30 120.3(2) . . ?
C32 C31 C30 121.1(2) . . ?
O30 C32 C33 120.9(2) . . ?
O30 C32 C31 119.7(2) . . ?
C33 C32 C31 119.4(2) . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.2(2) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.7(3) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
N2 C40 C41 110.7(2) . . ?
N2 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
N42 C41 C46 120.5(3) . . ?
N42 C41 C40 116.6(2) . . ?
C46 C41 C40 122.8(3) . . ?
C41 N42 C43 119.9(2) . . ?
C41 N42 Zn2 114.73(18) . . ?
C43 N42 Zn2 124.86(18) . . ?
N42 C43 C44 122.1(3) . . ?
N42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 118.5(3) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 118.9(3) . . ?
C45 C46 H46 120.6 . . ?
C41 C46 H46 120.6 . . ?
C51 N50 S1 122.89(16) . . ?
N50 C51 N56 124.72(19) . . ?
N50 C51 N52 112.31(18) . . ?
N56 C51 N52 123.0(2) . . ?
C53 N52 C51 118.10(19) . . ?
C53 N52 Zn1 128.93(16) . . ?
C51 N52 Zn1 112.81(14) . . ?
N52 C53 C54 122.3(2) . . ?
N52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 116.2(2) . . ?
C53 C54 H54 121.9 . . ?
C55 C54 H54 121.9 . . ?
N56 C55 C54 123.4(2) . . ?
N56 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
C55 N56 C51 117.0(2) . . ?
C66 C61 C62 119.4(2) . . ?
C66 C61 S1 121.47(17) . . ?
C62 C61 S1 119.11(18) . . ?
C63 C62 C61 120.1(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 121.0(2) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
N60 C64 C65 121.5(2) . . ?
N60 C64 C63 120.3(2) . . ?
C65 C64 C63 118.2(2) . . ?
C66 C65 C64 120.5(2) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 120.8(2) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C64 N60 H60A 113.9 . . ?
C64 N60 H60B 114.0 . . ?
H60A N60 H60B 128.0 . . ?
C71 N70 S2 119.80(15) . . ?
N76 C71 N70 123.39(19) . . ?
N76 C71 N72 123.2(2) . . ?
N70 C71 N72 113.45(18) . . ?
C73 N72 C71 117.98(19) . . ?
C73 N72 Zn2 120.45(15) . . ?
C71 N72 Zn2 121.49(14) . . ?
N72 C73 C74 122.2(2) . . ?
N72 C73 H73 119.1 . . ?
C74 C73 H73 118.7 . . ?
C73 C74 C75 116.0(2) . . ?
C73 C74 H74 122.0 . . ?
C75 C74 H74 122.0 . . ?
N76 C75 C74 123.8(2) . . ?
N76 C75 H75 118.1 . . ?
C74 C75 H75 118.1 . . ?
C75 N76 C71 116.9(2) . . ?
C86 C81 C82 119.7(2) . . ?
C86 C81 S2 122.93(19) . . ?
C82 C81 S2 117.28(17) . . ?
C83 C82 C81 120.3(2) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C82 C83 C84 120.6(2) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
N80 C84 C83 120.7(2) . . ?
N80 C84 C85 120.8(2) . . ?
C83 C84 C85 118.5(2) . . ?
C86 C85 C84 120.6(2) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C85 C86 C81 120.2(2) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
C84 N80 H80A 114.8 . . ?
C84 N80 H80B 116.2 . . ?
H80A N80 H80B 118.4 . . ?
O1 S1 O2 114.94(12) . . ?
O1 S1 N50 113.94(11) . . ?
O2 S1 N50 104.49(11) . . ?
O1 S1 C61 106.62(11) . . ?
O2 S1 C61 108.01(11) . . ?
N50 S1 C61 108.61(10) . . ?
O3 S2 O4 114.67(12) . . ?
O3 S2 N70 105.37(11) . . ?
O4 S2 N70 114.08(11) . . ?
O3 S2 C81 105.26(11) . . ?
O4 S2 C81 107.90(11) . . ?
N70 S2 C81 109.12(10) . . ?
H1WA O1W H1WB 100.7 . . ?
H2WA O2W H2WB 103.0 . . ?
H3WA O3W H3WB 99.3 . . ?
O5W O4W O6W 21.6(13) . . ?
O6W O5W O4W 129(3) . . ?
O5W O6W O4W 29.0(17) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O30 Zn1 O10 C12 -153.8(2) . . . . ?
N1' Zn1 O10 C12 -29.6(4) . . . . ?
N52 Zn1 O10 C12 115.3(2) . . . . ?
N22 Zn1 O10 C12 -57.0(4) . . . . ?
N1 Zn1 O10 C12 -11.7(3) . . . . ?
O30 Zn1 O10 Zn2 11.05(7) . . . . ?
N1' Zn1 O10 Zn2 135.2(4) . . . . ?
N52 Zn1 O10 Zn2 -79.87(8) . . . . ?
N22 Zn1 O10 Zn2 107.9(2) . . . . ?
N1 Zn1 O10 Zn2 153.11(18) . . . . ?
N72 Zn2 O10 C12 41.81(18) . . . . ?
O30 Zn2 O10 C12 155.18(19) . . . . ?
N42 Zn2 O10 C12 -93.38(18) . . . . ?
N2 Zn2 O10 C12 -155.9(3) . . . . ?
N72 Zn2 O10 Zn1 -124.54(8) . . . . ?
O30 Zn2 O10 Zn1 -11.17(7) . . . . ?
N42 Zn2 O10 Zn1 100.27(8) . . . . ?
N2 Zn2 O10 Zn1 37.7(3) . . . . ?
N72 Zn2 O30 C32 -68.44(17) . . . . ?
O10 Zn2 O30 C32 -157.26(17) . . . . ?
N42 Zn2 O30 C32 115.09(16) . . . . ?
N2 Zn2 O30 C32 35.32(17) . . . . ?
N72 Zn2 O30 Zn1 99.84(8) . . . . ?
O10 Zn2 O30 Zn1 11.02(7) . . . . ?
N42 Zn2 O30 Zn1 -76.63(9) . . . . ?
N2 Zn2 O30 Zn1 -156.41(8) . . . . ?
O10 Zn1 O30 C32 154.7(2) . . . . ?
N1' Zn1 O30 C32 76.9(3) . . . . ?
N52 Zn1 O30 C32 -105.3(2) . . . . ?
N22 Zn1 O30 C32 -8.4(2) . . . . ?
N1 Zn1 O30 C32 83.5(2) . . . . ?
O10 Zn1 O30 Zn2 -11.12(7) . . . . ?
N1' Zn1 O30 Zn2 -88.8(3) . . . . ?
N52 Zn1 O30 Zn2 88.95(7) . . . . ?
N22 Zn1 O30 Zn2 -174.19(8) . . . . ?
N1 Zn1 O30 Zn2 -82.23(17) . . . . ?
O10 Zn1 N1 C20 -153.3(3) . . . . ?
O30 Zn1 N1 C20 -85.9(3) . . . . ?
N1' Zn1 N1 C20 -67.4(8) . . . . ?
N52 Zn1 N1 C20 105.1(3) . . . . ?
N22 Zn1 N1 C20 14.8(3) . . . . ?
O10 Zn1 N1 C10 -22.8(5) . . . . ?
O30 Zn1 N1 C10 44.6(6) . . . . ?
N1' Zn1 N1 C10 63.1(9) . . . . ?
N52 Zn1 N1 C10 -124.3(5) . . . . ?
N22 Zn1 N1 C10 145.4(5) . . . . ?
C20 N1 C10 C11 -177.8(3) . . . . ?
Zn1 N1 C10 C11 53.1(8) . . . . ?
O10 Zn1 N1' C20 170.0(7) . . . . ?
O30 Zn1 N1' C20 -117.3(6) . . . . ?
N52 Zn1 N1' C20 66.5(9) . . . . ?
N22 Zn1 N1' C20 -17.6(7) . . . . ?
N1 Zn1 N1' C20 76.8(9) . . . . ?
O10 Zn1 N1' C10' 46.7(9) . . . . ?
O30 Zn1 N1' C10' 119.4(10) . . . . ?
N52 Zn1 N1' C10' -56.8(10) . . . . ?
N22 Zn1 N1' C10' -141.0(10) . . . . ?
N1 Zn1 N1' C10' -46.5(11) . . . . ?
C20 N1' C10' C11 171.6(6) . . . . ?
Zn1 N1' C10' C11 -61.1(14) . . . . ?
N1 C10 C11 C12 -51.7(7) . . . . ?
N1 C10 C11 C16 140.5(5) . . . . ?
N1 C10 C11 C10' 43.7(8) . . . . ?
N1' C10' C11 C12 41.7(14) . . . . ?
N1' C10' C11 C16 -157.0(9) . . . . ?
N1' C10' C11 C10 -59.3(11) . . . . ?
Zn1 O10 C12 C11 17.8(3) . . . . ?
Zn2 O10 C12 C11 -144.11(18) . . . . ?
Zn1 O10 C12 C13 -164.13(18) . . . . ?
Zn2 O10 C12 C13 34.0(3) . . . . ?
C16 C11 C12 O10 -177.7(2) . . . . ?
C10 C11 C12 O10 14.4(5) . . . . ?
C10' C11 C12 O10 -16.2(7) . . . . ?
C16 C11 C12 C13 4.2(4) . . . . ?
C10 C11 C12 C13 -163.7(4) . . . . ?
C10' C11 C12 C13 165.7(6) . . . . ?
O10 C12 C13 C14 179.1(3) . . . . ?
C11 C12 C13 C14 -2.8(4) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C14 C15 C16 3.6(7) . . . . ?
C14 C15 C16 C11 -2.1(6) . . . . ?
C12 C11 C16 C15 -1.8(5) . . . . ?
C10 C11 C16 C15 166.5(4) . . . . ?
C10' C11 C16 C15 -163.8(7) . . . . ?
C10' N1' C20 N1 45.1(11) . . . . ?
Zn1 N1' C20 N1 -81.7(9) . . . . ?
C10' N1' C20 C21 146.5(8) . . . . ?
Zn1 N1' C20 C21 19.7(8) . . . . ?
C10 N1 C20 N1' -65.6(9) . . . . ?
Zn1 N1 C20 N1' 67.7(8) . . . . ?
C10 N1 C20 C21 -155.6(5) . . . . ?
Zn1 N1 C20 C21 -22.2(4) . . . . ?
N1' C20 C21 N22 -8.9(6) . . . . ?
N1 C20 C21 N22 19.3(4) . . . . ?
N1' C20 C21 C26 169.6(6) . . . . ?
N1 C20 C21 C26 -162.2(4) . . . . ?
C26 C21 N22 C23 -1.0(4) . . . . ?
C20 C21 N22 C23 177.5(3) . . . . ?
C26 C21 N22 Zn1 175.8(2) . . . . ?
C20 C21 N22 Zn1 -5.6(3) . . . . ?
O10 Zn1 N22 C23 -142.8(3) . . . . ?
O30 Zn1 N22 C23 -50.0(2) . . . . ?
N1' Zn1 N22 C23 -170.7(4) . . . . ?
N52 Zn1 N22 C23 44.8(2) . . . . ?
N1 Zn1 N22 C23 171.2(3) . . . . ?
O10 Zn1 N22 C21 40.6(3) . . . . ?
O30 Zn1 N22 C21 133.46(16) . . . . ?
N1' Zn1 N22 C21 12.7(4) . . . . ?
N52 Zn1 N22 C21 -131.76(17) . . . . ?
N1 Zn1 N22 C21 -5.4(2) . . . . ?
C21 N22 C23 C24 0.0(5) . . . . ?
Zn1 N22 C23 C24 -176.4(3) . . . . ?
N22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C21 -1.0(5) . . . . ?
N22 C21 C26 C25 1.5(5) . . . . ?
C20 C21 C26 C25 -177.0(3) . . . . ?
N72 Zn2 N2 C40 -109.34(15) . . . . ?
O30 Zn2 N2 C40 136.12(15) . . . . ?
O10 Zn2 N2 C40 88.8(3) . . . . ?
N42 Zn2 N2 C40 24.57(15) . . . . ?
N72 Zn2 N2 C30 129.32(17) . . . . ?
O30 Zn2 N2 C30 14.77(17) . . . . ?
O10 Zn2 N2 C30 -32.6(4) . . . . ?
N42 Zn2 N2 C30 -96.77(17) . . . . ?
C40 N2 C30 C31 -176.4(2) . . . . ?
Zn2 N2 C30 C31 -57.6(2) . . . . ?
N2 C30 C31 C36 -122.1(2) . . . . ?
N2 C30 C31 C32 61.5(3) . . . . ?
Zn2 O30 C32 C33 134.96(17) . . . . ?
Zn1 O30 C32 C33 -28.6(3) . . . . ?
Zn2 O30 C32 C31 -45.7(2) . . . . ?
Zn1 O30 C32 C31 150.80(17) . . . . ?
C36 C31 C32 O30 -180.0(2) . . . . ?
C30 C31 C32 O30 -3.5(3) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C30 C31 C32 C33 175.8(2) . . . . ?
O30 C32 C33 C34 178.5(2) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C32 C31 C36 C35 1.3(4) . . . . ?
C30 C31 C36 C35 -175.2(2) . . . . ?
C30 N2 C40 C41 85.8(3) . . . . ?
Zn2 N2 C40 C41 -35.8(2) . . . . ?
N2 C40 C41 N42 31.5(3) . . . . ?
N2 C40 C41 C46 -150.5(2) . . . . ?
C46 C41 N42 C43 0.2(4) . . . . ?
C40 C41 N42 C43 178.2(2) . . . . ?
C46 C41 N42 Zn2 172.61(19) . . . . ?
C40 C41 N42 Zn2 -9.4(3) . . . . ?
N72 Zn2 N42 C41 87.99(19) . . . . ?
O30 Zn2 N42 C41 -96.57(16) . . . . ?
O10 Zn2 N42 C41 -173.99(16) . . . . ?
N2 Zn2 N42 C41 -9.08(17) . . . . ?
N72 Zn2 N42 C43 -100.0(2) . . . . ?
O30 Zn2 N42 C43 75.5(2) . . . . ?
O10 Zn2 N42 C43 -2.0(2) . . . . ?
N2 Zn2 N42 C43 162.9(2) . . . . ?
C41 N42 C43 C44 0.4(4) . . . . ?
Zn2 N42 C43 C44 -171.22(19) . . . . ?
N42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 C41 1.3(4) . . . . ?
N42 C41 C46 C45 -1.0(4) . . . . ?
C40 C41 C46 C45 -178.9(3) . . . . ?
S1 N50 C51 N56 -5.1(3) . . . . ?
S1 N50 C51 N52 174.38(15) . . . . ?
N50 C51 N52 C53 177.85(19) . . . . ?
N56 C51 N52 C53 -2.7(3) . . . . ?
N50 C51 N52 Zn1 -6.3(2) . . . . ?
N56 C51 N52 Zn1 173.12(15) . . . . ?
O10 Zn1 N52 C53 97.0(2) . . . . ?
O30 Zn1 N52 C53 19.4(2) . . . . ?
N1' Zn1 N52 C53 -163.8(4) . . . . ?
N22 Zn1 N52 C53 -85.2(2) . . . . ?
N1 Zn1 N52 C53 -167.8(2) . . . . ?
O10 Zn1 N52 C51 -78.25(14) . . . . ?
O30 Zn1 N52 C51 -155.90(14) . . . . ?
N1' Zn1 N52 C51 20.9(4) . . . . ?
N22 Zn1 N52 C51 99.54(15) . . . . ?
N1 Zn1 N52 C51 16.96(19) . . . . ?
C51 N52 C53 C54 2.2(3) . . . . ?
Zn1 N52 C53 C54 -172.85(17) . . . . ?
N52 C53 C54 C55 0.2(3) . . . . ?
C53 C54 C55 N56 -2.3(4) . . . . ?
C54 C55 N56 C51 1.9(3) . . . . ?
N50 C51 N56 C55 -179.9(2) . . . . ?
N52 C51 N56 C55 0.7(3) . . . . ?
C66 C61 C62 C63 0.6(3) . . . . ?
S1 C61 C62 C63 -179.66(19) . . . . ?
C61 C62 C63 C64 0.7(4) . . . . ?
C62 C63 C64 N60 177.5(2) . . . . ?
C62 C63 C64 C65 -1.1(4) . . . . ?
N60 C64 C65 C66 -178.5(2) . . . . ?
C63 C64 C65 C66 0.1(4) . . . . ?
C64 C65 C66 C61 1.2(4) . . . . ?
C62 C61 C66 C65 -1.5(3) . . . . ?
S1 C61 C66 C65 178.72(18) . . . . ?
S2 N70 C71 N76 5.1(3) . . . . ?
S2 N70 C71 N72 -174.56(15) . . . . ?
N76 C71 N72 C73 1.7(3) . . . . ?
N70 C71 N72 C73 -178.6(2) . . . . ?
N76 C71 N72 Zn2 178.41(15) . . . . ?
N70 C71 N72 Zn2 -1.9(2) . . . . ?
O30 Zn2 N72 C73 -28.45(19) . . . . ?
O10 Zn2 N72 C73 49.53(18) . . . . ?
N42 Zn2 N72 C73 146.92(17) . . . . ?
N2 Zn2 N72 C73 -125.31(18) . . . . ?
O30 Zn2 N72 C71 154.90(15) . . . . ?
O10 Zn2 N72 C71 -127.12(16) . . . . ?
N42 Zn2 N72 C71 -29.7(2) . . . . ?
N2 Zn2 N72 C71 58.04(18) . . . . ?
C71 N72 C73 C74 -0.8(3) . . . . ?
Zn2 N72 C73 C74 -177.52(19) . . . . ?
N72 C73 C74 C75 -0.3(4) . . . . ?
C73 C74 C75 N76 0.5(4) . . . . ?
C74 C75 N76 C71 0.3(3) . . . . ?
N70 C71 N76 C75 178.9(2) . . . . ?
N72 C71 N76 C75 -1.4(3) . . . . ?
C86 C81 C82 C83 -1.3(4) . . . . ?
S2 C81 C82 C83 175.6(2) . . . . ?
C81 C82 C83 C84 -1.6(4) . . . . ?
C82 C83 C84 N80 -178.7(2) . . . . ?
C82 C83 C84 C85 3.4(4) . . . . ?
N80 C84 C85 C86 179.8(2) . . . . ?
C83 C84 C85 C86 -2.3(4) . . . . ?
C84 C85 C86 C81 -0.5(4) . . . . ?
C82 C81 C86 C85 2.3(3) . . . . ?
S2 C81 C86 C85 -174.39(18) . . . . ?
C51 N50 S1 O1 52.8(2) . . . . ?
C51 N50 S1 O2 179.07(18) . . . . ?
C51 N50 S1 C61 -65.8(2) . . . . ?
C66 C61 S1 O1 -17.1(2) . . . . ?
C62 C61 S1 O1 163.11(18) . . . . ?
C66 C61 S1 O2 -141.18(19) . . . . ?
C62 C61 S1 O2 39.1(2) . . . . ?
C66 C61 S1 N50 106.04(19) . . . . ?
C62 C61 S1 N50 -73.7(2) . . . . ?
C71 N70 S2 O3 177.30(18) . . . . ?
C71 N70 S2 O4 -56.0(2) . . . . ?
C71 N70 S2 C81 64.7(2) . . . . ?
C86 C81 S2 O3 136.8(2) . . . . ?
C82 C81 S2 O3 -39.9(2) . . . . ?
C86 C81 S2 O4 13.9(2) . . . . ?
C82 C81 S2 O4 -162.81(18) . . . . ?
C86 C81 S2 N70 -110.5(2) . . . . ?
C82 C81 S2 N70 72.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O7W 0.83 2.28 2.981(13) 142 .
N60 H60B O3W 0.84 2.28 3.093(4) 164 2_455
N80 H80A O2W 0.90 2.12 3.012(3) 172 3_655
N80 H80B O1W 0.89 2.01 2.899(3) 179 7_566
O1W H1WA O2W 0.94 1.91 2.810(3) 160 .
O1W H1WB O2 0.89 1.90 2.785(3) 170 .
O2W H2WA O3W 0.90 2.03 2.908(3) 167 2
O2W H2WB N56 0.90 2.15 2.971(3) 151 2
O2W H2WB O1 0.90 2.33 2.919(3) 123 2
O3W H3WA O1 0.91 1.90 2.740(3) 152 .
O3W H3WB O4 0.87 1.95 2.816(3) 174 7_565

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        32.12
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.076
