# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1450365'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H16 N2 O6 Pb S'
_chemical_formula_sum            'C21 H16 N2 O6 Pb S'
_chemical_formula_weight         631.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.9089(4)
_cell_length_b                   11.4057(6)
_cell_length_c                   12.6968(6)
_cell_angle_alpha                65.743(2)
_cell_angle_beta                 77.931(2)
_cell_angle_gamma                85.251(2)
_cell_volume                     1021.13(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    8.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2326
_exptl_absorpt_correction_T_max  0.3857
_exptl_absorpt_process_details   SADABS

_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16687
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4005
_reflns_number_gt                3885
_reflns_threshold_expression     >2sigma(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    '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)+(0.0160P)²+0.6868P] 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         4005
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0410
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Pb1 Pb 0.918193(11) 0.343014(9) 0.671886(8) 0.01660(4) Uani 1 1 d . . .
S1 S 0.09961(8) -0.25595(7) 0.98940(6) 0.01803(14) Uani 1 1 d . . .
O1 O 0.8326(2) 0.0902(2) 0.81992(17) 0.0227(4) Uani 1 1 d . . .
O2 O 0.6552(2) 0.2395(2) 0.72633(18) 0.0224(4) Uani 1 1 d . . .
O3 O -0.0592(2) -0.2015(2) 1.02824(17) 0.0246(5) Uani 1 1 d . . .
O4 O 0.1570(3) -0.3767(2) 1.06941(17) 0.0266(5) Uani 1 1 d . . .
O5 O 0.1070(3) -0.3998(2) 0.52412(18) 0.0241(5) Uani 1 1 d . . .
O6 O 0.0143(3) -0.1990(2) 0.45397(18) 0.0306(5) Uani 1 1 d . . .
N1 N 0.7110(3) 0.5227(2) 0.6422(2) 0.0212(5) Uani 1 1 d . . .
N2 N 0.4383(3) 0.8711(2) 0.56221(19) 0.0178(5) Uani 1 1 d . . .
C1 C 0.6836(4) 0.5850(3) 0.7139(2) 0.0212(6) Uani 1 1 d . . .
H1A H 0.7286 0.5483 0.7844 0.025 Uiso 1 1 calc R . .
C2 C 0.5950(3) 0.6979(3) 0.6916(2) 0.0205(6) Uani 1 1 d . . .
H2A H 0.5798 0.7368 0.7463 0.025 Uiso 1 1 calc R . .
C3 C 0.5260(3) 0.7574(3) 0.5887(2) 0.0156(5) Uani 1 1 d . . .
C4 C 0.5498(4) 0.6895(3) 0.5165(3) 0.0228(6) Uani 1 1 d . . .
H4A H 0.5027 0.7221 0.4469 0.027 Uiso 1 1 calc R . .
C5 C 0.6401(4) 0.5766(3) 0.5454(3) 0.0227(6) Uani 1 1 d . . .
H5A H 0.6536 0.5336 0.4941 0.027 Uiso 1 1 calc R . .
C6 C 0.4096(4) 0.9477(3) 0.4429(2) 0.0198(6) Uani 1 1 d . . .
H6A H 0.2971 0.9923 0.4460 0.024 Uiso 1 1 calc R . .
H6B H 0.4069 0.8909 0.4016 0.024 Uiso 1 1 calc R . .
C7 C 0.4450(4) 0.9540(3) 0.6235(2) 0.0206(6) Uani 1 1 d . . .
H7A H 0.4644 0.9011 0.7042 0.025 Uiso 1 1 calc R . .
H7B H 0.3332 0.9991 0.6296 0.025 Uiso 1 1 calc R . .
C15 C 0.6875(3) 0.1254(3) 0.7961(2) 0.0168(6) Uani 1 1 d . . .
C16 C 0.5389(3) 0.0311(3) 0.8495(2) 0.0169(6) Uani 1 1 d . . .
C17 C 0.3698(3) 0.0740(3) 0.8409(2) 0.0182(6) Uani 1 1 d . . .
H17A H 0.3480 0.1634 0.8029 0.022 Uiso 1 1 calc R . .
C18 C 0.2336(3) -0.0127(3) 0.8872(2) 0.0181(6) Uani 1 1 d . . .
H18A H 0.1182 0.0164 0.8824 0.022 Uiso 1 1 calc R . .
C19 C 0.2691(3) -0.1427(3) 0.9406(2) 0.0163(6) Uani 1 1 d . . .
C20 C 0.4361(3) -0.1879(3) 0.9534(2) 0.0179(6) Uani 1 1 d . . .
H20A H 0.4574 -0.2772 0.9920 0.022 Uiso 1 1 calc R . .
C21 C 0.5709(3) -0.0991(3) 0.9083(2) 0.0182(6) Uani 1 1 d . . .
H21A H 0.6853 -0.1275 0.9178 0.022 Uiso 1 1 calc R . .
C22 C 0.0843(3) -0.2708(3) 0.8580(2) 0.0171(6) Uani 1 1 d . . .
C23 C 0.0157(3) -0.1680(3) 0.7722(2) 0.0191(6) Uani 1 1 d . . .
H23A H -0.0257 -0.0935 0.7851 0.023 Uiso 1 1 calc R . .
C24 C 0.0095(3) -0.1774(3) 0.6678(2) 0.0188(6) Uani 1 1 d . . .
H24A H -0.0357 -0.1082 0.6080 0.023 Uiso 1 1 calc R . .
C25 C 0.0689(3) -0.2871(3) 0.6495(2) 0.0180(6) Uani 1 1 d . . .
C26 C 0.1357(3) -0.3887(3) 0.7361(3) 0.0209(6) Uani 1 1 d . . .
H26A H 0.1755 -0.4637 0.7236 0.025 Uiso 1 1 calc R . .
C27 C 0.1445(4) -0.3807(3) 0.8411(2) 0.0204(6) Uani 1 1 d . . .
H27A H 0.1910 -0.4495 0.9005 0.024 Uiso 1 1 calc R . .
C28 C 0.0615(3) -0.2940(3) 0.5346(2) 0.0207(6) 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
Pb1 O2 2.3094(19) . ?
Pb1 O5 2.348(2) 2_656 ?
Pb1 N1 2.469(2) . ?
Pb1 O6 2.681(2) 2_656 ?
Pb1 C28 2.868(3) 2_656 ?
S1 O3 1.439(2) . ?
S1 O4 1.440(2) . ?
S1 C19 1.770(3) . ?
S1 C22 1.774(3) . ?
O1 C15 1.241(3) . ?
O2 C15 1.279(3) . ?
O5 C28 1.282(4) . ?
O5 Pb1 2.348(2) 2_656 ?
O6 C28 1.243(4) . ?
O6 Pb1 2.681(2) 2_656 ?
N1 C1 1.343(4) . ?
N1 C5 1.347(4) . ?
N2 C3 1.366(4) . ?
N2 C6 1.460(3) . ?
N2 C7 1.461(4) . ?
C1 C2 1.365(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.368(4) . ?
C6 C7 1.524(4) 2_676 ?
C7 C6 1.524(4) 2_676 ?
C15 C16 1.508(4) . ?
C16 C21 1.390(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.395(4) . ?
C20 C21 1.392(4) . ?
C22 C27 1.387(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.388(4) . ?
C25 C28 1.505(4) . ?
C26 C27 1.389(4) . ?
C28 Pb1 2.868(3) 2_656 ?

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
O2 Pb1 O5 87.02(7) . 2_656 ?
O2 Pb1 N1 77.58(7) . . ?
O5 Pb1 N1 78.64(8) 2_656 . ?
O2 Pb1 O6 80.37(7) . 2_656 ?
O5 Pb1 O6 51.67(7) 2_656 2_656 ?
N1 Pb1 O6 126.23(7) . 2_656 ?
O2 Pb1 C28 82.44(7) . 2_656 ?
O5 Pb1 C28 26.09(8) 2_656 2_656 ?
N1 Pb1 C28 102.67(8) . 2_656 ?
O6 Pb1 C28 25.59(8) 2_656 2_656 ?
O3 S1 O4 118.78(13) . . ?
O3 S1 C19 109.43(13) . . ?
O4 S1 C19 108.05(13) . . ?
O3 S1 C22 108.23(12) . . ?
O4 S1 C22 108.72(13) . . ?
C19 S1 C22 102.40(12) . . ?
C15 O2 Pb1 103.10(16) . . ?
C28 O5 Pb1 100.24(18) . 2_656 ?
C28 O6 Pb1 85.65(17) . 2_656 ?
C1 N1 C5 115.7(3) . . ?
C1 N1 Pb1 120.79(19) . . ?
C5 N1 Pb1 122.74(19) . . ?
C3 N2 C6 121.2(2) . . ?
C3 N2 C7 121.7(2) . . ?
C6 N2 C7 110.3(2) . . ?
N1 C1 C2 123.9(3) . . ?
C1 C2 C3 120.8(3) . . ?
N2 C3 C4 122.3(3) . . ?
N2 C3 C2 122.7(2) . . ?
C4 C3 C2 114.9(3) . . ?
C5 C4 C3 120.6(3) . . ?
N1 C5 C4 124.0(3) . . ?
N2 C6 C7 109.2(2) . 2_676 ?
N2 C7 C6 110.2(2) . 2_676 ?
O1 C15 O2 123.4(3) . . ?
O1 C15 C16 119.9(3) . . ?
O2 C15 C16 116.8(2) . . ?
C21 C16 C17 120.0(3) . . ?
C21 C16 C15 119.6(2) . . ?
C17 C16 C15 120.4(3) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C19 118.6(2) . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 S1 119.4(2) . . ?
C20 C19 S1 118.5(2) . . ?
C21 C20 C19 118.4(3) . . ?
C16 C21 C20 120.3(2) . . ?
C27 C22 C23 121.7(2) . . ?
C27 C22 S1 120.0(2) . . ?
C23 C22 S1 118.2(2) . . ?
C24 C23 C22 118.3(3) . . ?
C23 C24 C25 120.8(3) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 C28 120.4(3) . . ?
C24 C25 C28 119.5(3) . . ?
C25 C26 C27 120.0(3) . . ?
C22 C27 C26 119.1(3) . . ?
O6 C28 O5 122.4(3) . . ?
O6 C28 C25 120.1(3) . . ?
O5 C28 C25 117.5(3) . . ?
O6 C28 Pb1 68.76(15) . 2_656 ?
O5 C28 Pb1 53.67(14) . 2_656 ?
C25 C28 Pb1 170.8(2) . 2_656 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1450366'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H48 N8 O12 S2 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C62 H62 N10 O14 S2 Zn2'
_chemical_formula_weight         1366.08

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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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                   47.233(6)
_cell_length_b                   11.4571(17)
_cell_length_c                   25.455(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.856(7)
_cell_angle_gamma                90.00
_cell_volume                     11947(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9238
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.88

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5664
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7910
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_process_details   SADABS

_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53855
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9977
_reflns_number_gt                6460
_reflns_threshold_expression     >2sigma(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    '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)+(0.1102P)²+417.2373P] 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         9977
_refine_ls_number_parameters     812
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1110
_refine_ls_wR_factor_ref         0.3087
_refine_ls_wR_factor_gt          0.2781
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.005

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 0.0000 0.73920(16) 0.2500 0.0255(5) Uani 1 2 d S . .
Zn2 Zn 0.23134(3) 0.04570(10) 0.24984(5) 0.0161(3) Uani 1 1 d . . .
Zn3 Zn 0.0000 -0.63496(14) 0.2500 0.0142(4) Uani 1 2 d S . .
S1 S 0.05801(8) 0.4189(3) 0.01218(13) 0.0355(8) Uani 1 1 d . . .
S2 S 0.18607(8) -0.3215(3) 0.49064(12) 0.0405(9) Uani 1 1 d . . .
O1 O 0.01357(19) 0.6453(6) 0.2031(3) 0.0272(18) Uani 1 1 d . . .
O2 O 0.0378(2) 0.8002(7) 0.1902(4) 0.034(2) Uani 1 1 d . . .
O3 O 0.0664(3) 0.5005(8) -0.0206(4) 0.054(3) Uani 1 1 d . . .
O4 O 0.0323(2) 0.3339(9) -0.0196(4) 0.052(3) Uani 1 1 d . . .
O5 O 0.17427(19) 0.0359(7) 0.1815(3) 0.0314(19) Uani 1 1 d . . .
O6 O 0.2049(2) 0.1938(7) 0.2059(3) 0.0297(18) Uani 1 1 d . . .
O7 O 0.2097(2) 0.0591(6) 0.3172(3) 0.0295(18) Uani 1 1 d . . .
O8 O 0.22822(19) -0.0984(7) 0.2942(3) 0.0287(18) Uani 1 1 d . . .
O9 O 0.2115(2) -0.4071(8) 0.5223(4) 0.048(2) Uani 1 1 d U . .
O10 O 0.1781(3) -0.2394(10) 0.5238(4) 0.063(3) Uani 1 1 d . . .
O11 O 0.03859(18) -0.5369(7) 0.2991(3) 0.0270(18) Uani 1 1 d . . .
O12 O 0.0685(2) -0.6957(7) 0.3088(4) 0.037(2) Uani 1 1 d . . .
O13 O 0.0961(4) 0.9545(16) 0.1749(8) 0.160(9) Uani 1 1 d . . .
O14 O 0.1315(5) 0.1248(15) 0.3184(9) 0.136(7) Uani 1 1 d . . .
N1 N 0.2241(2) 1.3936(8) 0.6852(4) 0.022(2) Uani 1 1 d . . .
N2 N 0.1448(3) 1.2126(9) 0.5495(4) 0.044(3) Uani 1 1 d . . .
N3 N 0.1003(3) 1.0626(9) 0.4551(4) 0.040(3) Uani 1 1 d . . .
N4 N 0.0333(2) 0.8418(8) 0.3170(4) 0.028(2) Uani 1 1 d . . .
N5 N 0.2407(2) -0.0147(7) 0.1844(4) 0.022(2) Uani 1 1 d . . .
N6 N 0.2492(2) -0.1857(8) 0.0469(4) 0.030(2) Uani 1 1 d . . .
N7 N -0.0045(3) -0.9447(9) 0.0455(4) 0.041(3) Uani 1 1 d . . .
N8 N -0.0017(2) -0.7389(8) 0.1831(4) 0.024(2) Uani 1 1 d . . .
N9 N 0.1179(3) 0.8094(13) 0.2431(5) 0.063(4) Uani 1 1 d . . .
N10 N 0.1245(3) 0.2837(12) 0.2589(6) 0.054(3) Uani 1 1 d . . .
C1 C 0.2111(3) 1.2996(10) 0.6966(4) 0.024(3) Uani 1 1 d . . .
H1A H 0.2210 1.2729 0.7373 0.028 Uiso 1 1 calc R . .
C2 C 0.1844(3) 1.2389(10) 0.6536(5) 0.028(3) Uani 1 1 d . . .
H2A H 0.1761 1.1738 0.6648 0.034 Uiso 1 1 calc R . .
C3 C 0.1698(3) 1.2745(10) 0.5937(5) 0.028(3) Uani 1 1 d . . .
C4 C 0.1825(3) 1.3754(10) 0.5816(5) 0.026(3) Uani 1 1 d . . .
H4A H 0.1723 1.4072 0.5419 0.031 Uiso 1 1 calc R . .
C5 C 0.2094(3) 1.4273(10) 0.6270(4) 0.023(2) Uani 1 1 d . . .
H5A H 0.2185 1.4917 0.6169 0.028 Uiso 1 1 calc R . .
C6 C 0.1261(4) 1.2556(11) 0.4866(5) 0.049(4) Uani 1 1 d . . .
H6A H 0.1394 1.3130 0.4792 0.059 Uiso 1 1 calc R . .
H6B H 0.1061 1.2954 0.4805 0.059 Uiso 1 1 calc R . .
C7 C 0.1279(4) 1.1197(13) 0.5613(6) 0.056(4) Uani 1 1 d . . .
H7A H 0.1082 1.1525 0.5604 0.067 Uiso 1 1 calc R . .
H7B H 0.1423 1.0886 0.6025 0.067 Uiso 1 1 calc R . .
C8 C 0.1179(4) 1.0237(11) 0.5178(5) 0.046(4) Uani 1 1 d . . .
H8A H 0.1376 0.9803 0.5247 0.055 Uiso 1 1 calc R . .
H8B H 0.1040 0.9693 0.5250 0.055 Uiso 1 1 calc R . .
C9 C 0.1169(3) 1.1576(12) 0.4425(6) 0.048(4) Uani 1 1 d . . .
H9A H 0.1024 1.1875 0.4011 0.057 Uiso 1 1 calc R . .
H9B H 0.1369 1.1264 0.4441 0.057 Uiso 1 1 calc R . .
C10 C 0.0795(3) 0.9910(10) 0.4102(5) 0.030(3) Uani 1 1 d . . .
C11 C 0.0650(3) 0.8927(10) 0.4217(5) 0.026(3) Uani 1 1 d . . .
H11A H 0.0713 0.8736 0.4623 0.031 Uiso 1 1 calc R . .
C12 C 0.0422(2) 0.8242(10) 0.3754(5) 0.024(2) Uani 1 1 d . . .
H12A H 0.0324 0.7618 0.3853 0.029 Uiso 1 1 calc R . .
C13 C 0.0474(3) 0.9342(10) 0.3058(5) 0.033(3) Uani 1 1 d . . .
H13A H 0.0416 0.9492 0.2649 0.040 Uiso 1 1 calc R . .
C14 C 0.0694(3) 1.0073(11) 0.3494(5) 0.036(3) Uani 1 1 d . . .
H14A H 0.0779 1.0709 0.3378 0.043 Uiso 1 1 calc R . .
C15 C 0.0299(3) 0.6978(10) 0.1832(5) 0.024(3) Uani 1 1 d . . .
C16 C 0.0373(3) 0.6254(9) 0.1410(4) 0.023(2) Uani 1 1 d . . .
C17 C 0.0242(3) 0.5149(9) 0.1221(5) 0.027(3) Uani 1 1 d . . .
H17A H 0.0111 0.4823 0.1371 0.033 Uiso 1 1 calc R . .
C18 C 0.0297(3) 0.4505(11) 0.0816(6) 0.037(3) Uani 1 1 d . . .
H18A H 0.0200 0.3760 0.0676 0.045 Uiso 1 1 calc R . .
C19 C 0.0497(3) 0.4992(10) 0.0627(5) 0.029(3) Uani 1 1 d . . .
C20 C 0.0638(3) 0.6078(10) 0.0812(5) 0.030(3) Uani 1 1 d . . .
H20A H 0.0778 0.6379 0.0677 0.036 Uiso 1 1 calc R . .
C21 C 0.0570(3) 0.6735(10) 0.1205(5) 0.031(3) Uani 1 1 d . . .
H21A H 0.0657 0.7498 0.1327 0.037 Uiso 1 1 calc R . .
C22 C 0.0935(3) 0.3403(11) 0.0610(5) 0.032(3) Uani 1 1 d . . .
C23 C 0.0902(3) 0.2349(10) 0.0843(5) 0.031(3) Uani 1 1 d . . .
H23A H 0.0692 0.2071 0.0744 0.038 Uiso 1 1 calc R . .
C24 C 0.1178(3) 0.1706(10) 0.1220(5) 0.028(3) Uani 1 1 d . . .
H24A H 0.1159 0.0965 0.1367 0.034 Uiso 1 1 calc R . .
C25 C 0.1481(3) 0.2155(9) 0.1378(5) 0.023(2) Uani 1 1 d . . .
C26 C 0.1510(3) 0.3220(10) 0.1159(5) 0.032(3) Uani 1 1 d . . .
H26A H 0.1721 0.3522 0.1278 0.038 Uiso 1 1 calc R . .
C27 C 0.1232(3) 0.3864(11) 0.0764(5) 0.032(3) Uani 1 1 d . . .
H27A H 0.1251 0.4596 0.0608 0.038 Uiso 1 1 calc R . .
C28 C 0.1777(3) 0.1442(10) 0.1779(5) 0.030(3) Uani 1 1 d . . .
C29 C 0.2592(3) -0.1091(9) 0.1954(5) 0.024(2) Uani 1 1 d . . .
H29A H 0.2712 -0.1365 0.2360 0.028 Uiso 1 1 calc R . .
C30 C 0.2619(3) -0.1688(10) 0.1519(5) 0.027(3) Uani 1 1 d . . .
H30A H 0.2750 -0.2373 0.1626 0.033 Uiso 1 1 calc R . .
C31 C 0.2459(3) -0.1313(10) 0.0919(5) 0.025(3) Uani 1 1 d . . .
C32 C 0.2278(3) -0.0264(9) 0.0810(5) 0.025(3) Uani 1 1 d . . .
H32A H 0.2173 0.0077 0.0418 0.030 Uiso 1 1 calc R . .
C33 C 0.2254(3) 0.0251(10) 0.1268(5) 0.025(3) Uani 1 1 d . . .
H33A H 0.2123 0.0932 0.1177 0.030 Uiso 1 1 calc R . .
C34 C 0.2301(4) -0.1494(13) -0.0152(6) 0.062(5) Uani 1 1 d . . .
H34A H 0.2291 -0.0631 -0.0168 0.075 Uiso 1 1 calc R . .
H34B H 0.2076 -0.1793 -0.0320 0.075 Uiso 1 1 calc R . .
C35 C 0.2567(5) -0.3098(13) 0.0520(6) 0.077(6) Uani 1 1 d . . .
H35A H 0.2725 -0.3277 0.0949 0.093 Uiso 1 1 calc R . .
H35B H 0.2364 -0.3539 0.0409 0.093 Uiso 1 1 calc R . .
C36 C 0.2155(3) -0.0465(10) 0.3216(5) 0.026(3) Uani 1 1 d . . .
C37 C 0.2076(3) -0.1197(10) 0.3623(4) 0.024(3) Uani 1 1 d . . .
C38 C 0.1867(3) -0.0723(10) 0.3802(5) 0.030(3) Uani 1 1 d . . .
H38A H 0.1770 0.0021 0.3658 0.036 Uiso 1 1 calc R . .
C39 C 0.1802(3) -0.1354(11) 0.4197(5) 0.032(3) Uani 1 1 d . . .
H39A H 0.1657 -0.1051 0.4321 0.039 Uiso 1 1 calc R . .
C40 C 0.1951(3) -0.2439(11) 0.4412(4) 0.028(3) Uani 1 1 d . . .
C41 C 0.2156(3) -0.2892(10) 0.4234(5) 0.035(3) Uani 1 1 d . . .
H41A H 0.2258 -0.3624 0.4388 0.042 Uiso 1 1 calc R . .
C42 C 0.2217(3) -0.2282(10) 0.3825(5) 0.028(3) Uani 1 1 d . . .
H42A H 0.2353 -0.2610 0.3688 0.033 Uiso 1 1 calc R . .
C43 C 0.1503(3) -0.4003(11) 0.4413(4) 0.028(3) Uani 1 1 d . . .
C44 C 0.1205(3) -0.3555(11) 0.4256(5) 0.036(3) Uani 1 1 d . . .
H44A H 0.1187 -0.2831 0.4419 0.044 Uiso 1 1 calc R . .
C45 C 0.0928(3) -0.4163(11) 0.3856(5) 0.034(3) Uani 1 1 d . . .
H45A H 0.0719 -0.3851 0.3744 0.040 Uiso 1 1 calc R . .
C46 C 0.0951(3) -0.5213(9) 0.3619(4) 0.021(2) Uani 1 1 d . . .
C47 C 0.1262(3) -0.5653(10) 0.3788(5) 0.035(3) Uani 1 1 d . . .
H47A H 0.1280 -0.6378 0.3626 0.042 Uiso 1 1 calc R . .
C48 C 0.1536(3) -0.5070(10) 0.4176(5) 0.029(3) Uani 1 1 d . . .
H48A H 0.1746 -0.5373 0.4286 0.035 Uiso 1 1 calc R . .
C49 C 0.0656(3) -0.5920(11) 0.3202(5) 0.028(3) Uani 1 1 d . . .
C50 C 0.0174(3) -0.8308(9) 0.1953(5) 0.028(3) Uani 1 1 d . . .
H50A H 0.0326 -0.8475 0.2365 0.033 Uiso 1 1 calc R . .
C51 C 0.0167(3) -0.9038(11) 0.1517(5) 0.034(3) Uani 1 1 d . . .
H51A H 0.0306 -0.9699 0.1639 0.041 Uiso 1 1 calc R . .
C52 C -0.0042(3) -0.8831(10) 0.0901(5) 0.027(3) Uani 1 1 d . . .
C53 C -0.0246(3) -0.7848(10) 0.0782(5) 0.028(3) Uani 1 1 d . . .
H53A H -0.0400 -0.7652 0.0375 0.034 Uiso 1 1 calc R . .
C54 C -0.0226(3) -0.7165(10) 0.1250(4) 0.023(2) Uani 1 1 d . . .
H54A H -0.0367 -0.6512 0.1151 0.027 Uiso 1 1 calc R . .
C55 C 0.0115(4) -1.0617(11) 0.0567(5) 0.043(4) Uani 1 1 d . . .
H55A H 0.0284 -1.0689 0.0999 0.052 Uiso 1 1 calc R . .
H55B H -0.0049 -1.1238 0.0471 0.052 Uiso 1 1 calc R . .
C56 C -0.0267(4) -0.9242(12) -0.0186(5) 0.045(4) Uani 1 1 d . . .
H56A H -0.0355 -0.8440 -0.0238 0.054 Uiso 1 1 calc R . .
H56B H -0.0453 -0.9790 -0.0328 0.054 Uiso 1 1 calc R . .
C57 C 0.1165(4) 0.7413(16) 0.2884(7) 0.076(6) Uani 1 1 d . . .
H57A H 0.1027 0.7808 0.3016 0.114 Uiso 1 1 calc R . .
H57B H 0.1385 0.7316 0.3231 0.114 Uiso 1 1 calc R . .
H57C H 0.1072 0.6645 0.2717 0.114 Uiso 1 1 calc R . .
C58 C 0.1372(5) 0.767(3) 0.2171(9) 0.143(13) Uani 1 1 d . . .
H58A H 0.1361 0.8232 0.1872 0.215 Uiso 1 1 calc R . .
H58B H 0.1285 0.6916 0.1973 0.215 Uiso 1 1 calc R . .
H58C H 0.1599 0.7573 0.2492 0.215 Uiso 1 1 calc R . .
C59 C 0.1004(5) 0.9065(18) 0.2195(10) 0.092(7) Uani 1 1 d . . .
H59A H 0.0904 0.9401 0.2404 0.110 Uiso 1 1 calc R . .
C60 C 0.1013(5) 0.3658(17) 0.2146(7) 0.093(7) Uani 1 1 d . . .
H60A H 0.0790 0.3363 0.1990 0.140 Uiso 1 1 calc R . .
H60B H 0.1057 0.3746 0.1811 0.140 Uiso 1 1 calc R . .
H60C H 0.1035 0.4417 0.2341 0.140 Uiso 1 1 calc R . .
C61 C 0.1574(5) 0.304(3) 0.2864(8) 0.120(10) Uani 1 1 d . . .
H61A H 0.1691 0.2389 0.3137 0.180 Uiso 1 1 calc R . .
H61B H 0.1626 0.3766 0.3096 0.180 Uiso 1 1 calc R . .
H61C H 0.1639 0.3103 0.2555 0.180 Uiso 1 1 calc R . .
C62 C 0.1130(6) 0.1850(19) 0.2747(10) 0.084(6) Uani 1 1 d . . .
H62A H 0.0906 0.1643 0.2514 0.101 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 O1 1.937(7) . ?
Zn1 O1 1.937(7) 2 ?
Zn1 N4 2.023(9) . ?
Zn1 N4 2.023(9) 2 ?
Zn2 N5 2.044(8) . ?
Zn2 N1 2.044(9) 7_566 ?
Zn2 O8 2.047(7) . ?
Zn2 O6 2.074(8) . ?
Zn2 O5 2.374(8) . ?
Zn2 O7 2.398(7) . ?
Zn2 C36 2.524(10) . ?
Zn2 C28 2.536(12) . ?
Zn3 O11 1.970(7) 2 ?
Zn3 O11 1.970(7) . ?
Zn3 N8 2.047(8) 2 ?
Zn3 N8 2.047(8) . ?
S1 O3 1.435(10) . ?
S1 O4 1.451(10) . ?
S1 C22 1.758(12) . ?
S1 C19 1.777(12) . ?
S2 O10 1.433(11) . ?
S2 O9 1.445(10) . ?
S2 C40 1.759(10) . ?
S2 C43 1.771(11) . ?
O1 C15 1.267(13) . ?
O2 C15 1.216(13) . ?
O5 C28 1.260(14) . ?
O6 C28 1.254(14) . ?
O7 C36 1.233(13) . ?
O8 C36 1.273(13) . ?
O11 C49 1.280(14) . ?
O12 C49 1.246(14) . ?
O13 C59 1.19(2) . ?
O14 C62 1.23(2) . ?
N1 C1 1.342(13) . ?
N1 C5 1.344(12) . ?
N1 Zn2 2.044(9) 7_566 ?
N2 C3 1.357(15) . ?
N2 C7 1.450(16) . ?
N2 C6 1.476(15) . ?
N3 C10 1.351(14) . ?
N3 C8 1.454(14) . ?
N3 C9 1.470(14) . ?
N4 C12 1.345(13) . ?
N4 C13 1.354(14) . ?
N5 C29 1.330(13) . ?
N5 C33 1.351(13) . ?
N6 C31 1.380(13) . ?
N6 C34 1.436(15) . ?
N6 C35 1.455(16) . ?
N7 C52 1.329(14) . ?
N7 C56 1.454(14) . ?
N7 C55 1.495(14) . ?
N8 C50 1.319(14) . ?
N8 C54 1.333(13) . ?
N9 C59 1.34(2) . ?
N9 C57 1.422(18) . ?
N9 C58 1.45(2) . ?
N10 C61 1.37(2) . ?
N10 C62 1.40(2) . ?
N10 C60 1.46(2) . ?
C1 C2 1.377(15) . ?
C2 C3 1.386(14) . ?
C3 C4 1.406(15) . ?
C4 C5 1.357(15) . ?
C6 C9 1.491(18) . ?
C7 C8 1.462(18) . ?
C10 C14 1.386(15) . ?
C10 C11 1.421(15) . ?
C11 C12 1.378(15) . ?
C13 C14 1.365(16) . ?
C15 C16 1.530(14) . ?
C16 C21 1.385(15) . ?
C16 C17 1.388(15) . ?
C17 C18 1.392(15) . ?
C18 C19 1.376(16) . ?
C19 C20 1.377(17) . ?
C20 C21 1.410(15) . ?
C22 C27 1.364(17) . ?
C22 C23 1.387(17) . ?
C23 C24 1.385(16) . ?
C24 C25 1.379(16) . ?
C25 C26 1.376(15) . ?
C25 C28 1.497(16) . ?
C26 C27 1.401(16) . ?
C29 C30 1.362(14) . ?
C30 C31 1.392(14) . ?
C31 C32 1.421(15) . ?
C32 C33 1.358(14) . ?
C34 C35 1.439(19) 7_545 ?
C35 C34 1.438(19) 7_545 ?
C36 C37 1.515(14) . ?
C37 C42 1.382(16) . ?
C37 C38 1.390(16) . ?
C38 C39 1.393(15) . ?
C39 C40 1.400(17) . ?
C40 C41 1.357(17) . ?
C41 C42 1.397(15) . ?
C43 C44 1.357(17) . ?
C43 C48 1.405(17) . ?
C44 C45 1.381(17) . ?
C45 C46 1.375(16) . ?
C46 C47 1.401(17) . ?
C46 C49 1.500(16) . ?
C47 C48 1.353(16) . ?
C50 C51 1.375(15) . ?
C51 C52 1.396(15) . ?
C52 C53 1.415(16) . ?
C53 C54 1.387(14) . ?
C55 C56 1.474(17) 5_535 ?
C56 C55 1.474(17) 5_535 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 112.5(4) . 2 ?
O1 Zn1 N4 119.0(3) . . ?
O1 Zn1 N4 99.2(3) 2 . ?
O1 Zn1 N4 99.2(3) . 2 ?
O1 Zn1 N4 119.0(3) 2 2 ?
N4 Zn1 N4 108.9(5) . 2 ?
N5 Zn2 N1 102.8(3) . 7_566 ?
N5 Zn2 O8 106.3(3) . . ?
N1 Zn2 O8 99.0(3) 7_566 . ?
N5 Zn2 O6 98.8(3) . . ?
N1 Zn2 O6 105.0(3) 7_566 . ?
O8 Zn2 O6 140.2(3) . . ?
N5 Zn2 O5 90.7(3) . . ?
N1 Zn2 O5 160.8(3) 7_566 . ?
O8 Zn2 O5 89.9(3) . . ?
O6 Zn2 O5 58.9(3) . . ?
N5 Zn2 O7 161.0(3) . . ?
N1 Zn2 O7 91.9(3) 7_566 . ?
O8 Zn2 O7 58.9(3) . . ?
O6 Zn2 O7 88.7(3) . . ?
O5 Zn2 O7 78.2(3) . . ?
N5 Zn2 C36 135.2(4) . . ?
N1 Zn2 C36 96.5(3) 7_566 . ?
O8 Zn2 C36 30.1(3) . . ?
O6 Zn2 C36 114.6(4) . . ?
O5 Zn2 C36 82.7(3) . . ?
O7 Zn2 C36 28.9(3) . . ?
N5 Zn2 C28 96.1(3) . . ?
N1 Zn2 C28 133.5(4) 7_566 . ?
O8 Zn2 C28 115.9(4) . . ?
O6 Zn2 C28 29.4(3) . . ?
O5 Zn2 C28 29.5(3) . . ?
O7 Zn2 C28 81.9(3) . . ?
C36 Zn2 C28 99.1(4) . . ?
O11 Zn3 O11 110.4(5) 2 . ?
O11 Zn3 N8 120.0(3) 2 2 ?
O11 Zn3 N8 99.4(3) . 2 ?
O11 Zn3 N8 99.4(3) 2 . ?
O11 Zn3 N8 120.0(3) . . ?
N8 Zn3 N8 108.9(5) 2 . ?
O3 S1 O4 120.8(6) . . ?
O3 S1 C22 107.6(6) . . ?
O4 S1 C22 106.9(6) . . ?
O3 S1 C19 108.0(5) . . ?
O4 S1 C19 109.0(6) . . ?
C22 S1 C19 103.2(5) . . ?
O10 S2 O9 120.4(6) . . ?
O10 S2 C40 108.6(6) . . ?
O9 S2 C40 108.1(6) . . ?
O10 S2 C43 108.3(6) . . ?
O9 S2 C43 106.5(6) . . ?
C40 S2 C43 103.7(5) . . ?
C15 O1 Zn1 115.9(7) . . ?
C28 O5 Zn2 82.4(7) . . ?
C28 O6 Zn2 96.2(7) . . ?
C36 O7 Zn2 81.2(6) . . ?
C36 O8 Zn2 96.2(7) . . ?
C49 O11 Zn3 113.6(7) . . ?
C1 N1 C5 115.4(9) . . ?
C1 N1 Zn2 119.8(7) . 7_566 ?
C5 N1 Zn2 123.5(7) . 7_566 ?
C3 N2 C7 123.6(10) . . ?
C3 N2 C6 121.9(10) . . ?
C7 N2 C6 112.1(10) . . ?
C10 N3 C8 121.4(10) . . ?
C10 N3 C9 120.4(9) . . ?
C8 N3 C9 112.9(10) . . ?
C12 N4 C13 115.7(10) . . ?
C12 N4 Zn1 122.0(7) . . ?
C13 N4 Zn1 122.3(7) . . ?
C29 N5 C33 116.3(9) . . ?
C29 N5 Zn2 119.3(7) . . ?
C33 N5 Zn2 123.8(7) . . ?
C31 N6 C34 120.9(9) . . ?
C31 N6 C35 119.2(9) . . ?
C34 N6 C35 111.9(10) . . ?
C52 N7 C56 124.5(10) . . ?
C52 N7 C55 121.6(9) . . ?
C56 N7 C55 111.8(9) . . ?
C50 N8 C54 117.2(9) . . ?
C50 N8 Zn3 122.0(7) . . ?
C54 N8 Zn3 120.8(7) . . ?
C59 N9 C57 123.5(17) . . ?
C59 N9 C58 117.6(18) . . ?
C57 N9 C58 118.7(18) . . ?
C61 N10 C62 119.7(18) . . ?
C61 N10 C60 120.9(18) . . ?
C62 N10 C60 119.4(16) . . ?
N1 C1 C2 124.8(9) . . ?
C1 C2 C3 118.9(10) . . ?
N2 C3 C2 120.6(10) . . ?
N2 C3 C4 122.6(10) . . ?
C2 C3 C4 116.7(10) . . ?
C5 C4 C3 119.7(10) . . ?
N1 C5 C4 124.3(10) . . ?
N2 C6 C9 111.0(11) . . ?
N2 C7 C8 113.3(12) . . ?
N3 C8 C7 113.2(11) . . ?
N3 C9 C6 112.3(11) . . ?
N3 C10 C14 124.4(10) . . ?
N3 C10 C11 121.9(10) . . ?
C14 C10 C11 113.7(10) . . ?
C12 C11 C10 121.8(10) . . ?
N4 C12 C11 122.8(10) . . ?
N4 C13 C14 124.2(10) . . ?
C13 C14 C10 121.7(11) . . ?
O2 C15 O1 127.0(10) . . ?
O2 C15 C16 117.7(10) . . ?
O1 C15 C16 115.0(10) . . ?
C21 C16 C17 120.0(10) . . ?
C21 C16 C15 118.7(10) . . ?
C17 C16 C15 121.3(9) . . ?
C16 C17 C18 121.6(10) . . ?
C19 C18 C17 117.3(11) . . ?
C18 C19 C20 123.0(11) . . ?
C18 C19 S1 118.8(9) . . ?
C20 C19 S1 118.3(9) . . ?
C19 C20 C21 119.0(11) . . ?
C16 C21 C20 119.1(11) . . ?
C27 C22 C23 122.3(11) . . ?
C27 C22 S1 119.2(9) . . ?
C23 C22 S1 118.5(10) . . ?
C22 C23 C24 119.4(12) . . ?
C25 C24 C23 119.1(11) . . ?
C26 C25 C24 120.6(10) . . ?
C26 C25 C28 120.8(11) . . ?
C24 C25 C28 118.5(10) . . ?
C25 C26 C27 120.8(11) . . ?
C22 C27 C26 117.6(11) . . ?
O6 C28 O5 122.5(11) . . ?
O6 C28 C25 119.0(10) . . ?
O5 C28 C25 118.5(11) . . ?
O6 C28 Zn2 54.4(6) . . ?
O5 C28 Zn2 68.1(6) . . ?
C25 C28 Zn2 173.4(9) . . ?
N5 C29 C30 123.7(10) . . ?
C29 C30 C31 121.2(10) . . ?
N6 C31 C30 123.2(10) . . ?
N6 C31 C32 121.8(9) . . ?
C30 C31 C32 114.9(9) . . ?
C33 C32 C31 119.9(10) . . ?
N5 C33 C32 123.8(10) . . ?
N6 C34 C35 112.6(12) . 7_545 ?
C34 C35 N6 115.0(13) 7_545 . ?
O7 C36 O8 123.6(10) . . ?
O7 C36 C37 119.1(10) . . ?
O8 C36 C37 117.3(10) . . ?
O7 C36 Zn2 69.9(6) . . ?
O8 C36 Zn2 53.7(5) . . ?
C37 C36 Zn2 171.0(9) . . ?
C42 C37 C38 121.1(10) . . ?
C42 C37 C36 121.2(10) . . ?
C38 C37 C36 117.7(10) . . ?
C39 C38 C37 118.9(11) . . ?
C38 C39 C40 119.5(11) . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 S2 120.9(10) . . ?
C39 C40 S2 118.2(9) . . ?
C40 C41 C42 120.1(11) . . ?
C37 C42 C41 119.4(11) . . ?
C44 C43 C48 121.5(11) . . ?
C44 C43 S2 120.0(10) . . ?
C48 C43 S2 118.5(9) . . ?
C43 C44 C45 119.3(12) . . ?
C46 C45 C44 120.8(11) . . ?
C45 C46 C47 118.7(10) . . ?
C45 C46 C49 122.4(11) . . ?
C47 C46 C49 118.9(10) . . ?
C48 C47 C46 121.5(11) . . ?
C47 C48 C43 118.2(12) . . ?
O12 C49 O11 125.1(11) . . ?
O12 C49 C46 120.6(11) . . ?
O11 C49 C46 114.3(10) . . ?
N8 C50 C51 123.8(10) . . ?
C50 C51 C52 121.6(11) . . ?
N7 C52 C51 124.9(11) . . ?
N7 C52 C53 121.6(10) . . ?
C51 C52 C53 113.5(10) . . ?
C54 C53 C52 121.2(10) . . ?
N8 C54 C53 122.7(10) . . ?
C56 C55 N7 109.8(10) 5_535 . ?
N7 C56 C55 113.9(11) . 5_535 ?
O13 C59 N9 126(3) . . ?
O14 C62 N10 121(2) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         4.457
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.176


#===END
