# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_n150630b
_database_code_depnum_ccdc_archive 'CCDC 1432520'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H12 N6 S'
_chemical_formula_weight         320.38

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-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                   12.0045(11)
_cell_length_b                   10.8025(9)
_cell_length_c                   11.0878(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1437.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2549
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      28.20

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   0.950
_exptl_transmission_factor_max   0.957
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.234
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9938
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1785
_reflns_number_gt                1547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0546P)²+0.6601P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1785
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7500 0.2500 0.36312(5) 0.02001(17) Uani 1 2 d S T P . .
N1 N 0.36416(9) 0.12796(11) 0.04390(11) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.20034(10) 0.06273(12) -0.01755(11) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.26511(11) 0.08847(13) -0.11898(11) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.63857(11) 0.21458(13) 0.26375(12) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.56690(11) 0.11813(13) 0.29580(13) 0.0150(3) Uani 1 1 d . . . . .
H2 H 0.5811 0.0710 0.3665 0.018 Uiso 1 1 calc R U . . .
C3 C 0.47471(11) 0.09080(13) 0.22451(13) 0.0154(3) Uani 1 1 d . . . . .
H3 H 0.4255 0.0258 0.2465 0.018 Uiso 1 1 calc R U . . .
C4 C 0.45557(11) 0.15970(13) 0.12080(12) 0.0141(3) Uani 1 1 d . . . . .
C5 C 0.52495(12) 0.25732(13) 0.08948(13) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.5095 0.3053 0.0196 0.020 Uiso 1 1 calc R U . . .
C6 C 0.61690(11) 0.28474(13) 0.16048(13) 0.0165(3) Uani 1 1 d . . . . .
H6 H 0.6650 0.3510 0.1389 0.020 Uiso 1 1 calc R U . . .
C7 C 0.26132(11) 0.08635(14) 0.07710(14) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.2374 0.0760 0.1581 0.022 Uiso 1 1 calc R U . . .
C8 C 0.36161(12) 0.12746(14) -0.07923(13) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.4218 0.1521 -0.1294 0.024 Uiso 1 1 calc R U . . .


_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
S1 C1 1.7747(14) . ?
S1 C1 1.7748(14) 2_655 ?
N1 C7 1.3644(17) . ?
N1 C8 1.3657(19) . ?
N1 C4 1.4313(17) . ?
N2 C7 1.3047(19) . ?
N2 N3 1.3952(17) . ?
N3 C8 1.3091(19) . ?
C1 C2 1.3972(19) . ?
C1 C6 1.398(2) . ?
C2 C3 1.3917(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.3889(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3879(19) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C1 103.24(9) . 2_655 ?
C7 N1 C8 104.37(12) . . ?
C7 N1 C4 127.73(12) . . ?
C8 N1 C4 127.85(12) . . ?
C7 N2 N3 107.27(12) . . ?
C8 N3 N2 106.61(12) . . ?
C2 C1 C6 119.88(12) . . ?
C2 C1 S1 117.84(11) . . ?
C6 C1 S1 122.14(11) . . ?
C3 C2 C1 120.23(13) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.22(12) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.00(12) . . ?
C5 C4 N1 119.54(13) . . ?
C3 C4 N1 119.45(12) . . ?
C6 C5 C4 119.84(13) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.81(13) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N2 C7 N1 110.80(13) . . ?
N2 C7 H7 124.6 . . ?
N1 C7 H7 124.6 . . ?
N3 C8 N1 110.95(13) . . ?
N3 C8 H8 124.5 . . ?
N1 C8 H8 124.5 . . ?

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
C7 N2 N3 C8 -0.59(16) . . . . ?
C1 S1 C1 C2 141.74(13) 2_655 . . . ?
C1 S1 C1 C6 -42.55(10) 2_655 . . . ?
C6 C1 C2 C3 0.7(2) . . . . ?
S1 C1 C2 C3 176.54(10) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C3 C4 C5 -1.9(2) . . . . ?
C2 C3 C4 N1 176.84(12) . . . . ?
C7 N1 C4 C5 -144.34(14) . . . . ?
C8 N1 C4 C5 38.7(2) . . . . ?
C7 N1 C4 C3 36.9(2) . . . . ?
C8 N1 C4 C3 -140.12(15) . . . . ?
C3 C4 C5 C6 1.9(2) . . . . ?
N1 C4 C5 C6 -176.84(12) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
S1 C1 C6 C5 -176.37(11) . . . . ?
N3 N2 C7 N1 0.53(16) . . . . ?
C8 N1 C7 N2 -0.27(16) . . . . ?
C4 N1 C7 N2 -177.81(13) . . . . ?
N2 N3 C8 N1 0.43(17) . . . . ?
C7 N1 C8 N3 -0.12(17) . . . . ?
C4 N1 C8 N3 177.42(13) . . . . ?

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
C7 H7 N3 0.95 2.48 3.385(2) 160.3 8_656
C6 H6 N2 0.95 2.69 3.5402(19) 149.7 6_665
C2 H2 N2 0.95 2.63 3.5254(19) 156.3 4

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_n150717a
_database_code_depnum_ccdc_archive 'CCDC 1432521'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28.50 H30 N7.50 O6.50 S Zn'
_chemical_formula_weight         679.03

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0152(5)
_cell_length_b                   12.4589(6)
_cell_length_c                   13.9479(7)
_cell_angle_alpha                105.4220(10)
_cell_angle_beta                 91.7560(10)
_cell_angle_gamma                94.9000(10)
_cell_volume                     1502.37(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5142
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             703
_exptl_transmission_factor_min   0.819
_exptl_transmission_factor_max   0.848
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.945
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11269
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.517
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7457
_reflns_number_gt                6525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0521P)²+1.4020P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7457
_refine_ls_number_parameters     457
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.078
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67965(3) 1.07924(2) -0.15844(2) 0.01214(7) Uani 1 1 d . . . . .
S1 S 1.06052(6) 0.57369(5) 0.22059(5) 0.02268(13) Uani 1 1 d . . . . .
O1 O 0.64365(17) 1.23460(12) -0.11730(12) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.48536(17) 1.20091(12) -0.00651(12) 0.0174(3) Uani 1 1 d . . . . .
O3 O 0.79678(17) 1.08277(13) -0.27341(11) 0.0187(3) Uani 1 1 d . . . . .
O4 O 0.88007(19) 0.91772(13) -0.27826(12) 0.0225(3) Uani 1 1 d . . . . .
O5W O 0.6863(2) 0.73170(14) 0.73432(13) 0.0272(4) Uani 1 1 d . . . . .
H5A H 0.6396 0.6961 0.6797 0.041 Uiso 1 1 d R U . . .
H5B H 0.7475 0.7814 0.7219 0.041 Uiso 1 1 d R U . . .
N1 N 0.76627(19) 1.01509(14) -0.05287(13) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.8232(2) 1.08540(14) 0.03769(13) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.83523(19) 0.90999(14) 0.03895(13) 0.0132(3) Uani 1 1 d . . . . .
N4 N 0.6615(2) 0.17836(15) 0.24802(14) 0.0173(4) Uani 1 1 d . . . . .
N5 N 0.4989(2) 0.03225(15) 0.21297(14) 0.0172(4) Uani 1 1 d . . . . .
N6 N 0.5689(3) 0.03899(18) 0.30461(17) 0.0321(5) Uani 1 1 d . . . . .
O6 O 0.5101(8) 0.3345(5) 0.4359(4) 0.0801(19) Uani 0.486(3) 1 d D . P A 1
H6A H 0.5560 0.3969 0.4131 0.120 Uiso 0.486(3) 1 d R U P A 1
N7 N 0.4928(5) 0.2817(6) 0.5800(6) 0.0487(11) Uani 0.486(3) 1 d D . P A 1
C25 C 0.5318(6) 0.3551(6) 0.5269(4) 0.0658(16) Uani 0.486(3) 1 d D . P A 1
H25 H 0.5787 0.4266 0.5617 0.079 Uiso 0.486(3) 1 calc R U P A 1
C26 C 0.4214(12) 0.1715(7) 0.5348(7) 0.101(3) Uani 0.486(3) 1 d D . P A 1
H26A H 0.4152 0.1581 0.4622 0.151 Uiso 0.486(3) 1 calc R U P A 1
H26B H 0.3207 0.1652 0.5586 0.151 Uiso 0.486(3) 1 calc R U P A 1
H26C H 0.4795 0.1160 0.5527 0.151 Uiso 0.486(3) 1 calc R U P A 1
C27 C 0.5298(8) 0.3248(8) 0.6865(4) 0.076(2) Uani 0.486(3) 1 d D . P A 1
H27A H 0.6188 0.2927 0.7041 0.114 Uiso 0.486(3) 1 calc R U P A 1
H27B H 0.4462 0.3044 0.7235 0.114 Uiso 0.486(3) 1 calc R U P A 1
H27C H 0.5492 0.4065 0.7036 0.114 Uiso 0.486(3) 1 calc R U P A 1
O6' O 0.4014(7) 0.3637(5) 0.4616(4) 0.0801(19) Uani 0.514(3) 1 d D . P A 2
H6'1 H 0.4129 0.4354 0.5129 0.120 Uiso 0.514(3) 1 d R U P A 2
N7' N 0.4919(5) 0.3065(6) 0.5916(5) 0.0487(11) Uani 0.514(3) 1 d D . P A 2
C25' C 0.4278(6) 0.2885(6) 0.5008(4) 0.0658(16) Uani 0.514(3) 1 d D . P A 2
H25' H 0.4006 0.2132 0.4636 0.079 Uiso 0.514(3) 1 calc R U P A 2
C26' C 0.5227(11) 0.2180(8) 0.6373(8) 0.101(3) Uani 0.514(3) 1 d D . P A 2
H26D H 0.4857 0.1453 0.5921 0.151 Uiso 0.514(3) 1 calc R U P A 2
H26E H 0.4728 0.2288 0.7001 0.151 Uiso 0.514(3) 1 calc R U P A 2
H26F H 0.6305 0.2203 0.6505 0.151 Uiso 0.514(3) 1 calc R U P A 2
C27' C 0.5328(9) 0.4227(6) 0.6473(5) 0.076(2) Uani 0.514(3) 1 d D . P A 2
H27D H 0.6373 0.4318 0.6720 0.114 Uiso 0.514(3) 1 calc R U P A 2
H27E H 0.4690 0.4429 0.7037 0.114 Uiso 0.514(3) 1 calc R U P A 2
H27F H 0.5195 0.4715 0.6036 0.114 Uiso 0.514(3) 1 calc R U P A 2
C1 C 0.7748(2) 0.91095(17) -0.05080(15) 0.0144(4) Uani 1 1 d . . . . .
H1 H 0.7435 0.8466 -0.1038 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8639(2) 1.01989(17) 0.09018(16) 0.0155(4) Uani 1 1 d . . . . .
H2 H 0.9081 1.0454 0.1560 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8683(2) 0.81714(17) 0.07554(15) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.8259(2) 0.81632(18) 0.17010(16) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.7636 0.8695 0.2052 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8763(2) 0.73621(19) 0.21248(16) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.8499 0.7349 0.2776 0.023 Uiso 1 1 calc R U . . .
C6 C 0.9656(2) 0.65779(17) 0.15947(16) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.9996(2) 0.65572(17) 0.06234(16) 0.0167(4) Uani 1 1 d . . . . .
H7 H 1.0556 0.5991 0.0252 0.020 Uiso 1 1 calc R U . . .
C8 C 0.9515(2) 0.73669(17) 0.01988(16) 0.0160(4) Uani 1 1 d . . . . .
H8 H 0.9752 0.7368 -0.0460 0.019 Uiso 1 1 calc R U . . .
C9 C 0.9317(2) 0.45904(17) 0.22170(15) 0.0140(4) Uani 1 1 d . . . . .
C10 C 0.9944(2) 0.37531(17) 0.25462(15) 0.0145(4) Uani 1 1 d . . . . .
H10 H 1.0985 0.3819 0.2708 0.017 Uiso 1 1 calc R U . . .
C11 C 0.9051(2) 0.28312(17) 0.26361(15) 0.0161(4) Uani 1 1 d . . . . .
H11 H 0.9470 0.2261 0.2860 0.019 Uiso 1 1 calc R U . . .
C12 C 0.7533(2) 0.27493(17) 0.23950(16) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.6897(2) 0.35598(18) 0.20501(17) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.5857 0.3485 0.1881 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7801(2) 0.44877(18) 0.19531(16) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.7384 0.5045 0.1709 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6649(3) 0.1272(2) 0.3231(2) 0.0315(6) Uani 1 1 d . . . . .
H15 H 0.7291 0.1527 0.3816 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5561(2) 0.11555(17) 0.18056(16) 0.0152(4) Uani 1 1 d . . . . .
H16 H 0.5278 0.1296 0.1192 0.018 Uiso 1 1 calc R U . . .
C17 C 0.5508(2) 1.26434(16) -0.04963(15) 0.0135(4) Uani 1 1 d . . . . .
C18 C 0.5237(2) 1.38655(16) -0.02423(15) 0.0129(4) Uani 1 1 d . . . . .
C19 C 0.4181(2) 1.42732(17) 0.04347(16) 0.0154(4) Uani 1 1 d . . . . .
H19B H 0.3617 1.3781 0.0732 0.018 Uiso 1 1 calc R U . . .
C20 C 0.6050(2) 1.45996(17) -0.06753(16) 0.0155(4) Uani 1 1 d . . . . .
H20B H 0.6769 1.4326 -0.1140 0.019 Uiso 1 1 calc R U . . .
C21 C 0.8661(2) 0.99828(17) -0.31356(15) 0.0153(4) Uani 1 1 d . . . . .
C22 C 0.9355(2) 1.00026(18) -0.41004(15) 0.0156(4) Uani 1 1 d . . . . .
C23 C 0.9953(3) 0.90500(18) -0.46584(16) 0.0196(4) Uani 1 1 d . . . . .
H23 H 0.9915 0.8397 -0.4427 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9397(3) 1.09527(18) -0.44506(16) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.8981 1.1602 -0.4080 0.023 Uiso 1 1 calc R U . . .
O7 O 0.1452(11) 0.6597(7) 0.4955(5) 0.0215(11) Uani 0.186(5) 1 d D U P B 1
N8 N 0.0000 0.5000 0.5000 0.0440(16) Uani 0.372(10) 2 d DS U P B 1
C28 C 0.0306(13) 0.6037(7) 0.4913(5) 0.041(2) Uani 0.186(5) 1 d D U P B 1
C29 C -0.1261(13) 0.4216(11) 0.4973(4) 0.0308(17) Uani 0.186(5) 1 d D U P B 1
C30 C 0.1524(13) 0.4589(14) 0.5184(10) 0.073(4) Uani 0.186(5) 1 d D U P B 1
O7' O 0.1763(8) 0.6850(5) 0.4934(4) 0.0215(11) Uani 0.314(5) 1 d D U P B 2
N8' N 0.0317(9) 0.5337(7) 0.4959(2) 0.0440(16) Uani 0.314(5) 1 d D U P B 2
C28' C 0.1634(12) 0.5890(7) 0.5021(3) 0.041(2) Uani 0.314(5) 1 d D U P B 2
C29' C -0.1163(9) 0.5764(7) 0.4781(5) 0.0308(17) Uani 0.314(5) 1 d D U P B 2
C30' C 0.0352(14) 0.4212(7) 0.5078(5) 0.073(4) Uani 0.314(5) 1 d D U P B 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9259(14) . ?
Zn1 O3 1.9549(15) . ?
Zn1 N1 2.0196(17) . ?
Zn1 N5 2.0202(18) 2_665 ?
S1 C9 1.766(2) . ?
S1 C6 1.772(2) . ?
O1 C17 1.282(3) . ?
O2 C17 1.237(2) . ?
O3 C21 1.278(3) . ?
O4 C21 1.243(3) . ?
O5W H5A 0.8499 . ?
O5W H5B 0.8500 . ?
N1 C1 1.314(3) . ?
N1 N2 1.386(2) . ?
N2 C2 1.300(3) . ?
N3 C1 1.353(3) . ?
N3 C2 1.364(3) . ?
N3 C3 1.432(2) . ?
N4 C16 1.352(3) . ?
N4 C15 1.364(3) . ?
N4 C12 1.435(3) . ?
N5 C16 1.311(3) . ?
N5 N6 1.387(3) . ?
N5 Zn1 2.0202(18) 2_665 ?
N6 C15 1.302(3) . ?
O6 C25 1.231(7) . ?
O6 H6A 0.9800 . ?
N7 C25 1.353(8) . ?
N7 C26 1.435(8) . ?
N7 C27 1.456(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O6' C25' 1.240(7) . ?
O6' H6'1 0.9800 . ?
N7' C25' 1.330(7) . ?
N7' C26' 1.454(8) . ?
N7' C27' 1.459(8) . ?
C25' H25' 0.9500 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C8 1.386(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.391(3) . ?
C9 C10 1.399(3) . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C13 C14 1.396(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.512(3) . ?
C18 C19 1.392(3) . ?
C18 C20 1.394(3) . ?
C19 C20 1.390(3) 2_685 ?
C19 H19B 0.9500 . ?
C20 C19 1.390(3) 2_685 ?
C20 H20B 0.9500 . ?
C21 C22 1.507(3) . ?
C22 C24 1.394(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.389(3) 2_774 ?
C23 H23 0.9500 . ?
C24 C23 1.389(3) 2_774 ?
C24 H24 0.9500 . ?
O7 C29 1.046(16) 2_566 ?
O7 C28 1.187(9) . ?
N8 C28 1.336(8) . ?
N8 C28 1.336(8) 2_566 ?
N8 C29 1.426(9) 2_566 ?
N8 C29 1.426(9) . ?
N8 C30 1.544(8) . ?
N8 C30 1.544(8) 2_566 ?
C28 C29 0.965(17) 2_566 ?
C28 C30 1.749(16) 2_566 ?
C29 C28 0.965(17) 2_566 ?
C29 O7 1.046(16) 2_566 ?
C29 C30 1.596(18) 2_566 ?
C30 C29 1.596(18) 2_566 ?
C30 C28 1.749(16) 2_566 ?
O7' C28' 1.230(8) . ?
N8' C30' 0.868(13) 2_566 ?
N8' N8' 1.008(19) 2_566 ?
N8' C28' 1.309(8) . ?
N8' C30' 1.456(8) . ?
N8' C29' 1.515(8) . ?
N8' C29' 1.737(12) 2_566 ?
C28' C30' 1.782(18) 2_566 ?
C29' C30' 0.747(14) 2_566 ?
C29' N8' 1.737(12) 2_566 ?
C30' C29' 0.747(14) 2_566 ?
C30' N8' 0.868(13) 2_566 ?
C30' C28' 1.782(18) 2_566 ?

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 O3 98.66(6) . . ?
O1 Zn1 N1 116.61(7) . . ?
O3 Zn1 N1 118.27(7) . . ?
O1 Zn1 N5 116.74(7) . 2_665 ?
O3 Zn1 N5 105.39(7) . 2_665 ?
N1 Zn1 N5 101.47(7) . 2_665 ?
C9 S1 C6 106.23(10) . . ?
C17 O1 Zn1 118.04(13) . . ?
C21 O3 Zn1 119.00(13) . . ?
H5A O5W H5B 107.4 . . ?
C1 N1 N2 108.70(16) . . ?
C1 N1 Zn1 131.00(15) . . ?
N2 N1 Zn1 120.23(13) . . ?
C2 N2 N1 105.60(17) . . ?
C1 N3 C2 105.08(17) . . ?
C1 N3 C3 129.63(17) . . ?
C2 N3 C3 125.27(17) . . ?
C16 N4 C15 104.93(18) . . ?
C16 N4 C12 126.96(18) . . ?
C15 N4 C12 128.06(19) . . ?
C16 N5 N6 108.57(18) . . ?
C16 N5 Zn1 129.67(15) . 2_665 ?
N6 N5 Zn1 121.20(14) . 2_665 ?
C15 N6 N5 105.57(19) . . ?
C25 O6 H6A 109.3 . . ?
C25 N7 C26 122.6(7) . . ?
C25 N7 C27 113.9(6) . . ?
C26 N7 C27 123.5(7) . . ?
O6 C25 N7 123.8(7) . . ?
O6 C25 H25 118.1 . . ?
N7 C25 H25 118.1 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25' O6' H6'1 108.7 . . ?
C25' N7' C26' 124.0(8) . . ?
C25' N7' C27' 117.0(6) . . ?
C26' N7' C27' 119.0(7) . . ?
O6' C25' N7' 124.1(6) . . ?
O6' C25' H25' 117.9 . . ?
N7' C25' H25' 117.9 . . ?
N7' C26' H26D 109.5 . . ?
N7' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
N7' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
N7' C27' H27D 109.5 . . ?
N7' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
N7' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N1 C1 N3 109.12(18) . . ?
N1 C1 H1 125.4 . . ?
N3 C1 H1 125.4 . . ?
N2 C2 N3 111.50(18) . . ?
N2 C2 H2 124.3 . . ?
N3 C2 H2 124.3 . . ?
C8 C3 C4 122.14(19) . . ?
C8 C3 N3 119.57(18) . . ?
C4 C3 N3 118.07(18) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.55(19) . . ?
C5 C6 S1 120.17(17) . . ?
C7 C6 S1 118.58(17) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C3 C8 C7 118.69(19) . . ?
C3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C14 C9 C10 120.39(19) . . ?
C14 C9 S1 125.70(16) . . ?
C10 C9 S1 113.90(15) . . ?
C11 C10 C9 120.08(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.13(19) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 121.59(19) . . ?
C13 C12 N4 119.60(19) . . ?
C11 C12 N4 118.79(18) . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 119.51(19) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N6 C15 N4 111.5(2) . . ?
N6 C15 H15 124.3 . . ?
N4 C15 H15 124.3 . . ?
N5 C16 N4 109.46(19) . . ?
N5 C16 H16 125.3 . . ?
N4 C16 H16 125.3 . . ?
O2 C17 O1 124.69(19) . . ?
O2 C17 C18 120.32(18) . . ?
O1 C17 C18 114.99(17) . . ?
C19 C18 C20 119.21(18) . . ?
C19 C18 C17 120.31(18) . . ?
C20 C18 C17 120.47(18) . . ?
C20 C19 C18 120.05(18) 2_685 . ?
C20 C19 H19B 120.0 2_685 . ?
C18 C19 H19B 120.0 . . ?
C19 C20 C18 120.74(19) 2_685 . ?
C19 C20 H20B 119.6 2_685 . ?
C18 C20 H20B 119.6 . . ?
O4 C21 O3 124.74(19) . . ?
O4 C21 C22 119.48(19) . . ?
O3 C21 C22 115.78(18) . . ?
C24 C22 C23 119.42(19) . . ?
C24 C22 C21 121.10(19) . . ?
C23 C22 C21 119.48(19) . . ?
C24 C23 C22 120.6(2) 2_774 . ?
C24 C23 H23 119.7 2_774 . ?
C22 C23 H23 119.7 . . ?
C23 C24 C22 119.9(2) 2_774 . ?
C23 C24 H24 120.0 2_774 . ?
C22 C24 H24 120.0 . . ?
C29 O7 C28 50.7(8) 2_566 . ?
C28 N8 C28 180.0 . 2_566 ?
C28 N8 C29 40.7(7) . 2_566 ?
C28 N8 C29 139.3(8) 2_566 2_566 ?
C28 N8 C29 139.3(8) . . ?
C28 N8 C29 40.7(8) 2_566 . ?
C29 N8 C29 180.0 2_566 . ?
C28 N8 C30 105.6(6) . . ?
C28 N8 C30 74.4(6) 2_566 . ?
C29 N8 C30 64.9(7) 2_566 . ?
C29 N8 C30 115.1(7) . . ?
C28 N8 C30 74.4(6) . 2_566 ?
C28 N8 C30 105.6(6) 2_566 2_566 ?
C29 N8 C30 115.1(7) 2_566 2_566 ?
C29 N8 C30 64.9(7) . 2_566 ?
C30 N8 C30 180.0 . 2_566 ?
C29 C28 O7 57.0(10) 2_566 . ?
C29 C28 N8 74.7(9) 2_566 . ?
O7 C28 N8 131.7(11) . . ?
C29 C28 C30 132.9(11) 2_566 2_566 ?
O7 C28 C30 170.1(13) . 2_566 ?
N8 C28 C30 58.2(5) . 2_566 ?
C28 C29 O7 72.3(12) 2_566 2_566 ?
C28 C29 N8 64.6(7) 2_566 . ?
O7 C29 N8 136.9(14) 2_566 . ?
C28 C29 C30 125.7(11) 2_566 2_566 ?
O7 C29 C30 162.0(15) 2_566 2_566 ?
N8 C29 C30 61.1(6) . 2_566 ?
N8 C30 C29 54.0(5) . 2_566 ?
N8 C30 C28 47.4(4) . 2_566 ?
C29 C30 C28 101.4(8) 2_566 2_566 ?
C30' N8' N8' 101.5(15) 2_566 2_566 ?
C30' N8' C28' 108.1(14) 2_566 . ?
N8' N8' C28' 149.2(11) 2_566 . ?
C30' N8' C30' 137.3(11) 2_566 . ?
N8' N8' C30' 35.7(7) 2_566 . ?
C28' N8' C30' 114.1(7) . . ?
C30' N8' C29' 18.8(10) 2_566 . ?
N8' N8' C29' 84.4(9) 2_566 . ?
C28' N8' C29' 126.0(8) . . ?
C30' N8' C29' 119.8(6) . . ?
C30' N8' C29' 160.4(14) 2_566 2_566 ?
N8' N8' C29' 60.3(8) 2_566 2_566 ?
C28' N8' C29' 89.2(7) . 2_566 ?
C30' N8' C29' 25.2(6) . 2_566 ?
C29' N8' C29' 144.7(6) . 2_566 ?
O7' C28' N8' 120.8(9) . . ?
O7' C28' C30' 93.3(7) . 2_566 ?
N8' C28' C30' 27.6(6) . 2_566 ?
C30' C29' N8' 21.9(11) 2_566 . ?
C30' C29' N8' 55.9(9) 2_566 2_566 ?
N8' C29' N8' 35.3(6) . 2_566 ?
C29' C30' N8' 139(2) 2_566 2_566 ?
C29' C30' N8' 98.9(12) 2_566 . ?
N8' C30' N8' 42.7(11) 2_566 . ?
C29' C30' C28' 168.6(11) 2_566 2_566 ?
N8' C30' C28' 44.3(9) 2_566 2_566 ?
N8' C30' C28' 86.7(6) . 2_566 ?

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
C1 N1 N2 C2 0.2(2) . . . . ?
Zn1 N1 N2 C2 177.35(13) . . . . ?
C16 N5 N6 C15 0.4(3) . . . . ?
Zn1 N5 N6 C15 -171.82(19) 2_665 . . . ?
C26 N7 C25 O6 0.00(4) . . . . ?
C27 N7 C25 O6 179.99(3) . . . . ?
C26' N7' C25' O6' 180.00(4) . . . . ?
C27' N7' C25' O6' 0.00(3) . . . . ?
N2 N1 C1 N3 0.3(2) . . . . ?
Zn1 N1 C1 N3 -176.47(13) . . . . ?
C2 N3 C1 N1 -0.6(2) . . . . ?
C3 N3 C1 N1 -179.08(19) . . . . ?
N1 N2 C2 N3 -0.6(2) . . . . ?
C1 N3 C2 N2 0.8(2) . . . . ?
C3 N3 C2 N2 179.30(18) . . . . ?
C1 N3 C3 C8 51.7(3) . . . . ?
C2 N3 C3 C8 -126.5(2) . . . . ?
C1 N3 C3 C4 -133.6(2) . . . . ?
C2 N3 C3 C4 48.2(3) . . . . ?
C8 C3 C4 C5 4.0(3) . . . . ?
N3 C3 C4 C5 -170.51(19) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C7 -2.8(3) . . . . ?
C4 C5 C6 S1 167.45(17) . . . . ?
C9 S1 C6 C5 84.43(19) . . . . ?
C9 S1 C6 C7 -105.08(17) . . . . ?
C5 C6 C7 C8 3.8(3) . . . . ?
S1 C6 C7 C8 -166.63(16) . . . . ?
C4 C3 C8 C7 -3.1(3) . . . . ?
N3 C3 C8 C7 171.39(18) . . . . ?
C6 C7 C8 C3 -0.9(3) . . . . ?
C6 S1 C9 C14 -10.0(2) . . . . ?
C6 S1 C9 C10 171.30(16) . . . . ?
C14 C9 C10 C11 -1.7(3) . . . . ?
S1 C9 C10 C11 177.03(16) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C10 C11 C12 N4 179.35(19) . . . . ?
C16 N4 C12 C13 44.4(3) . . . . ?
C15 N4 C12 C13 -138.4(3) . . . . ?
C16 N4 C12 C11 -133.8(2) . . . . ?
C15 N4 C12 C11 43.4(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
N4 C12 C13 C14 -178.92(19) . . . . ?
C10 C9 C14 C13 2.1(3) . . . . ?
S1 C9 C14 C13 -176.47(17) . . . . ?
C12 C13 C14 C9 -0.9(3) . . . . ?
N5 N6 C15 N4 -0.2(3) . . . . ?
C16 N4 C15 N6 0.0(3) . . . . ?
C12 N4 C15 N6 -177.7(2) . . . . ?
N6 N5 C16 N4 -0.4(2) . . . . ?
Zn1 N5 C16 N4 170.91(14) 2_665 . . . ?
C15 N4 C16 N5 0.3(3) . . . . ?
C12 N4 C16 N5 178.02(19) . . . . ?
Zn1 O1 C17 O2 2.2(3) . . . . ?
Zn1 O1 C17 C18 -177.64(13) . . . . ?
O2 C17 C18 C19 -3.9(3) . . . . ?
O1 C17 C18 C19 175.86(19) . . . . ?
O2 C17 C18 C20 175.46(19) . . . . ?
O1 C17 C18 C20 -4.7(3) . . . . ?
C20 C18 C19 C20 -0.3(3) . . . 2_685 ?
C17 C18 C19 C20 179.14(18) . . . 2_685 ?
C19 C18 C20 C19 0.3(3) . . . 2_685 ?
C17 C18 C20 C19 -179.14(19) . . . 2_685 ?
Zn1 O3 C21 O4 -9.0(3) . . . . ?
Zn1 O3 C21 C22 171.61(13) . . . . ?
O4 C21 C22 C24 -171.3(2) . . . . ?
O3 C21 C22 C24 8.1(3) . . . . ?
O4 C21 C22 C23 9.4(3) . . . . ?
O3 C21 C22 C23 -171.2(2) . . . . ?
C24 C22 C23 C24 0.8(4) . . . 2_774 ?
C21 C22 C23 C24 -179.8(2) . . . 2_774 ?
C23 C22 C24 C23 -0.8(4) . . . 2_774 ?
C21 C22 C24 C23 179.8(2) . . . 2_774 ?
C29 O7 C28 N8 0.00(2) 2_566 . . . ?
C29 N8 C28 C29 180.001(1) . . . 2_566 ?
C30 N8 C28 C29 0.00(3) . . . 2_566 ?
C30 N8 C28 C29 180.00(3) 2_566 . . 2_566 ?
C29 N8 C28 O7 0.00(2) 2_566 . . . ?
C29 N8 C28 O7 180.00(2) . . . . ?
C30 N8 C28 O7 0.00(3) . . . . ?
C30 N8 C28 O7 180.00(3) 2_566 . . . ?
C29 N8 C28 C30 180.00(3) 2_566 . . 2_566 ?
C29 N8 C28 C30 0.00(3) . . . 2_566 ?
C30 N8 C28 C30 180.000(1) . . . 2_566 ?
C28 N8 C29 C28 180.002(1) . . . 2_566 ?
C30 N8 C29 C28 0.00(3) . . . 2_566 ?
C30 N8 C29 C28 180.00(3) 2_566 . . 2_566 ?
C28 N8 C29 O7 180.00(3) . . . 2_566 ?
C28 N8 C29 O7 0.00(3) 2_566 . . 2_566 ?
C30 N8 C29 O7 0.00(4) . . . 2_566 ?
C30 N8 C29 O7 180.00(4) 2_566 . . 2_566 ?
C28 N8 C29 C30 0.00(3) . . . 2_566 ?
C28 N8 C29 C30 180.00(3) 2_566 . . 2_566 ?
C30 N8 C29 C30 180.000(0) . . . 2_566 ?
C28 N8 C30 C29 -0.001(18) . . . 2_566 ?
C28 N8 C30 C29 180.000(18) 2_566 . . 2_566 ?
C29 N8 C30 C29 179.999(1) . . . 2_566 ?
C28 N8 C30 C28 179.999(1) . . . 2_566 ?
C29 N8 C30 C28 180.000(18) 2_566 . . 2_566 ?
C29 N8 C30 C28 -0.001(18) . . . 2_566 ?
C30' N8' C28' O7' -6.3(6) 2_566 . . . ?
N8' N8' C28' O7' -169.9(10) 2_566 . . . ?
C30' N8' C28' O7' 180.002(16) . . . . ?
C29' N8' C28' O7' 0.00(2) . . . . ?
C29' N8' C28' O7' -177.0(3) 2_566 . . . ?
N8' N8' C28' C30' -163.6(15) 2_566 . . 2_566 ?
C30' N8' C28' C30' -173.7(6) . . . 2_566 ?
C29' N8' C28' C30' 6.3(6) . . . 2_566 ?
C29' N8' C28' C30' -170.7(8) 2_566 . . 2_566 ?
N8' N8' C29' C30' 156(2) 2_566 . . 2_566 ?
C28' N8' C29' C30' -19.0(19) . . . 2_566 ?
C30' N8' C29' C30' 161.0(19) . . . 2_566 ?
C29' N8' C29' C30' 156(2) 2_566 . . 2_566 ?
C30' N8' C29' N8' -156(2) 2_566 . . 2_566 ?
C28' N8' C29' N8' -174.8(5) . . . 2_566 ?
C30' N8' C29' N8' 5.2(5) . . . 2_566 ?
C29' N8' C29' N8' 0.000(1) 2_566 . . 2_566 ?
C30' N8' C30' C29' -164.1(14) 2_566 . . 2_566 ?
N8' N8' C30' C29' -164.1(14) 2_566 . . 2_566 ?
C28' N8' C30' C29' 7.1(6) . . . 2_566 ?
C29' N8' C30' C29' -172.9(6) . . . 2_566 ?
C30' N8' C30' N8' 0.004(1) 2_566 . . 2_566 ?
C28' N8' C30' N8' 171.1(8) . . . 2_566 ?
C29' N8' C30' N8' -8.9(8) . . . 2_566 ?
C29' N8' C30' N8' 164.1(14) 2_566 . . 2_566 ?
C30' N8' C30' C28' 5.9(5) 2_566 . . 2_566 ?
N8' N8' C30' C28' 5.9(5) 2_566 . . 2_566 ?
C28' N8' C30' C28' 177.1(3) . . . 2_566 ?
C29' N8' C30' C28' -2.9(3) . . . 2_566 ?
C29' N8' C30' C28' 170.0(9) 2_566 . . 2_566 ?

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
O5W H5A O6 0.85 2.01 2.811(6) 158.0 2_666
O5W H5A O6' 0.85 1.92 2.736(6) 159.1 2_666
O5W H5B O4 0.85 1.99 2.828(2) 167.5 1_556
C27' H27F O6' 0.98 2.52 3.417(10) 152.6 2_666
C1 H1 O5W 0.95 2.34 3.255(3) 160.5 1_554
C2 H2 O4 0.95 2.45 3.324(3) 153.0 2_775
C10 H10 O5W 0.95 2.49 3.290(3) 142.0 2_766
C11 H11 O4 0.95 2.46 3.336(3) 153.9 2_765
C15 H15 O7 0.95 2.64 3.430(7) 140.6 2_666
C15 H15 O7' 0.95 2.36 3.176(6) 143.1 2_666
C16 H16 O2 0.95 2.20 3.136(3) 166.9 1_545

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_150724a
_database_code_depnum_ccdc_archive 'CCDC 1432522'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H33 I N12 O7.50 S2 Zn2'
_chemical_formula_weight         1171.58

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.940(2)
_cell_length_b                   15.624(4)
_cell_length_c                   18.684(6)
_cell_angle_alpha                65.286(3)
_cell_angle_beta                 84.924(5)
_cell_angle_gamma                74.295(4)
_cell_volume                     2281.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7069
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   0.682
_exptl_transmission_factor_max   0.740
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.887
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14692
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10602
_reflns_number_gt                8913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.4000P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10602
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.1091
_refine_ls_wR_factor_ref         0.4389
_refine_ls_wR_factor_gt          0.4248
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.06738(8) 0.03833(6) 0.27476(4) 0.0238(3) Uani 1 1 d . . . . .
Zn2 Zn 0.90264(10) 0.60592(6) 0.18649(5) 0.0288(3) Uani 1 1 d . . . . .
I1 I 1.14493(10) 0.64722(6) 0.11370(6) 0.0642(4) Uani 1 1 d . . . . .
S1 S 0.6200(3) 0.3728(2) 0.3877(3) 0.0637(9) Uani 1 1 d . . . . .
S2 S 0.2415(3) 0.26066(18) 0.0818(2) 0.0560(8) Uani 1 1 d . . . . .
O1 O -0.2670(9) 0.0239(6) 0.3249(4) 0.0480(16) Uani 1 1 d . . . . .
O2 O -0.1182(8) 0.0163(8) 0.4160(4) 0.062(2) Uani 1 1 d . . . . .
O3 O -0.0948(7) 0.0704(4) 0.1631(3) 0.0330(11) Uani 1 1 d . . . . .
O4 O -0.1266(7) -0.0804(5) 0.2038(3) 0.0356(12) Uani 1 1 d . . . . .
O5 O 0.9267(9) 0.5316(5) 0.3002(4) 0.0477(16) Uani 1 1 d . . . . .
O6 O 0.9250(9) 0.6786(5) 0.2941(4) 0.0473(16) Uani 1 1 d . . . . .
O7 O 0.7167(9) 0.8131(6) 0.3526(5) 0.0558(18) Uani 1 1 d . . . . .
H7A H 0.7502 0.8607 0.3492 0.084 Uiso 1 1 d R U . . .
H7B H 0.7744 0.7867 0.3248 0.084 Uiso 1 1 d R U . . .
O8 O 0.052(2) 0.8379(15) 0.5322(12) 0.071(5) Uiso 0.5 1 d . . P . .
N1 N 0.0121(8) 0.1494(5) 0.2732(4) 0.0299(12) Uani 1 1 d . . . . .
N2 N -0.0898(9) 0.2371(6) 0.2662(5) 0.0441(17) Uani 1 1 d . . . . .
N3 N 0.1397(8) 0.2292(5) 0.3052(4) 0.0314(13) Uani 1 1 d . . . . .
N4 N 0.1228(7) 0.9194(5) 0.3095(4) 0.0304(13) Uani 1 1 d . . . . .
N5 N 0.2526(9) 0.9254(6) 0.3391(6) 0.0437(17) Uani 1 1 d . . . . .
N6 N 0.2920(7) 0.7812(5) 0.3377(4) 0.0316(13) Uani 1 1 d . . . . .
N7 N 0.8485(8) 0.5169(5) 0.1438(4) 0.0305(13) Uani 1 1 d . . . . .
N8 N 0.9446(8) 0.4843(6) 0.0938(5) 0.0371(15) Uani 1 1 d . . . . .
N9 N 0.7331(6) 0.4360(4) 0.1083(4) 0.0248(11) Uani 1 1 d . . . . .
N10 N 0.7005(8) -0.2872(5) 0.1591(4) 0.0344(14) Uani 1 1 d . . . . .
N11 N 0.5694(9) -0.2940(6) 0.1306(6) 0.049(2) Uani 1 1 d . . . . .
N12 N 0.5247(7) -0.1514(5) 0.1359(4) 0.0319(13) Uani 1 1 d . . . . .
C1 C -0.0094(12) 0.2814(6) 0.2853(7) 0.048(2) Uani 1 1 d . . . . .
H1 H -0.0495 0.3428 0.2854 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1464(9) 0.1459(6) 0.2977(5) 0.0326(15) Uani 1 1 d . . . . .
H2 H 0.2341 0.0937 0.3085 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2621(9) 0.2547(6) 0.3287(5) 0.0316(15) Uani 1 1 d . . . . .
C4 C 0.2300(14) 0.2896(12) 0.3878(10) 0.070(4) Uani 1 1 d . . . . .
H4 H 0.1382 0.2869 0.4152 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3374(12) 0.3280(12) 0.4044(9) 0.066(4) Uani 1 1 d . . . . .
H5 H 0.3148 0.3565 0.4403 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4790(9) 0.3239(6) 0.3677(6) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.5134(10) 0.2810(7) 0.3158(6) 0.0410(18) Uani 1 1 d . . . . .
H7 H 0.6116 0.2745 0.2944 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4044(12) 0.2469(8) 0.2948(6) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.4273 0.2193 0.2584 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5160(9) 0.4933(7) 0.3694(7) 0.043(2) Uani 1 1 d . . . . .
C10 C 0.3903(12) 0.5465(7) 0.3182(8) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.3524 0.5168 0.2923 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3176(12) 0.6438(7) 0.3035(7) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.2380 0.6804 0.2657 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3685(9) 0.6834(6) 0.3475(5) 0.0330(15) Uani 1 1 d . . . . .
C13 C 0.4930(13) 0.6312(8) 0.3992(8) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.5253 0.6578 0.4294 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5696(10) 0.5389(7) 0.4060(8) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.6609 0.5067 0.4365 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3520(10) 0.8410(7) 0.3554(7) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.4516 0.8240 0.3764 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1452(9) 0.8334(6) 0.3099(5) 0.0325(15) Uani 1 1 d . . . . .
H16 H 0.0729 0.8114 0.2940 0.039 Uiso 1 1 calc R U . . .
C17 C -0.2480(10) 0.0180(6) 0.3919(5) 0.0382(17) Uani 1 1 d . . . . .
C18 C -0.3780(9) 0.0080(6) 0.4478(4) 0.0294(14) Uani 1 1 d . . . . .
C19 C -0.3683(10) 0.0193(7) 0.5173(5) 0.0387(18) Uani 1 1 d . . . . .
H19 H -0.2792 0.0311 0.5294 0.046 Uiso 1 1 calc R U . . .
C20 C -0.5098(10) -0.0131(7) 0.4322(5) 0.0380(18) Uani 1 1 d . . . . .
H20 H -0.5155 -0.0232 0.3870 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0979(8) -0.0043(5) 0.1516(4) 0.0262(13) Uani 1 1 d . . . . .
C22 C -0.0522(7) -0.0006(5) 0.0727(4) 0.0243(12) Uani 1 1 d . . . . .
C23 C -0.0569(9) 0.0864(6) 0.0095(4) 0.0288(14) Uani 1 1 d . . . . .
H23 H -0.0946 0.1447 0.0152 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0051(9) -0.0872(6) 0.0636(4) 0.0284(14) Uani 1 1 d . . . . .
H24 H 0.0090 -0.1463 0.1065 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7227(10) 0.4883(6) 0.1526(5) 0.0341(16) Uani 1 1 d . . . . .
H25 H 0.6398 0.5010 0.1836 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8721(10) 0.4371(8) 0.0740(6) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.9105 0.4071 0.0399 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6144(8) 0.3934(5) 0.1007(4) 0.0271(13) Uani 1 1 d . . . . .
C28 C 0.4630(9) 0.4387(6) 0.1004(5) 0.0351(16) Uani 1 1 d . . . . .
H28 H 0.4345 0.4992 0.1030 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3504(9) 0.3958(6) 0.0963(6) 0.0365(17) Uani 1 1 d . . . . .
H29 H 0.2457 0.4249 0.0989 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3964(9) 0.3080(6) 0.0880(5) 0.0349(16) Uani 1 1 d . . . . .
C31 C 0.5546(10) 0.2650(7) 0.0848(6) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.5851 0.2068 0.0785 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6625(9) 0.3070(6) 0.0908(5) 0.0363(17) Uani 1 1 d . . . . .
H32 H 0.7677 0.2787 0.0885 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4297(11) 0.0762(7) 0.1630(6) 0.0436(19) Uani 1 1 d . . . . .
H33 H 0.4542 0.0987 0.1982 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3291(9) 0.1383(6) 0.1003(6) 0.0375(17) Uani 1 1 d . . . . .
C35 C 0.2871(9) 0.1034(6) 0.0501(5) 0.0382(18) Uani 1 1 d . . . . .
H35 H 0.2174 0.1453 0.0083 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3478(10) 0.0062(6) 0.0614(6) 0.0389(18) Uani 1 1 d . . . . .
H36 H 0.3190 -0.0178 0.0283 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4532(8) -0.0534(5) 0.1244(5) 0.0292(14) Uani 1 1 d . . . . .
C38 C 0.4939(10) -0.0185(7) 0.1742(5) 0.0380(17) Uani 1 1 d . . . . .
H38 H 0.5652 -0.0593 0.2155 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4683(11) -0.2122(7) 0.1174(7) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.3681 -0.1967 0.0975 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6728(8) -0.2025(6) 0.1612(5) 0.0299(14) Uani 1 1 d . . . . .
H40 H 0.7438 -0.1802 0.1777 0.036 Uiso 1 1 calc R U . . .
C41 C 0.9384(10) 0.5897(7) 0.3322(5) 0.0374(17) Uani 1 1 d . . . . .
C42 C 0.9698(9) 0.5414(7) 0.4197(4) 0.0345(16) Uani 1 1 d . . . . .
C43 C 1.0072(10) 0.5960(7) 0.4561(5) 0.0383(17) Uani 1 1 d . . . . .
H43 H 1.0127 0.6599 0.4266 0.046 Uiso 1 1 calc R U . . .
C44 C 0.9637(10) 0.4487(7) 0.4614(5) 0.0387(18) Uani 1 1 d . . . . .
H44 H 0.9404 0.4136 0.4359 0.046 Uiso 1 1 calc R U . . .


_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 O3 1.953(5) . ?
Zn1 O1 1.964(6) . ?
Zn1 N1 2.035(6) . ?
Zn1 N4 2.059(6) 1_545 ?
Zn2 O5 1.947(7) . ?
Zn2 N10 2.032(7) 1_565 ?
Zn2 N7 2.040(7) . ?
Zn2 I1 2.5415(13) . ?
S1 C9 1.760(9) . ?
S1 C6 1.776(9) . ?
S2 C34 1.752(8) . ?
S2 C30 1.770(8) . ?
O1 C17 1.240(12) . ?
O2 C17 1.271(12) . ?
O3 C21 1.279(9) . ?
O4 C21 1.257(10) . ?
O5 C41 1.307(12) . ?
O6 C41 1.244(12) . ?
O7 H7A 0.8503 . ?
O7 H7B 0.8507 . ?
N1 C2 1.301(10) . ?
N1 N2 1.386(10) . ?
N2 C1 1.281(13) . ?
N3 C1 1.352(12) . ?
N3 C2 1.353(10) . ?
N3 C3 1.419(10) . ?
N4 C16 1.300(11) . ?
N4 N5 1.370(10) . ?
N4 Zn1 2.059(6) 1_565 ?
N5 C15 1.305(12) . ?
N6 C15 1.352(10) . ?
N6 C16 1.358(10) . ?
N6 C12 1.435(10) . ?
N7 C25 1.292(11) . ?
N7 N8 1.374(9) . ?
N8 C26 1.278(12) . ?
N9 C26 1.348(10) . ?
N9 C25 1.369(9) . ?
N9 C27 1.441(9) . ?
N10 C40 1.295(11) . ?
N10 N11 1.376(10) . ?
N10 Zn2 2.032(7) 1_545 ?
N11 C39 1.289(13) . ?
N12 C40 1.355(9) . ?
N12 C39 1.356(13) . ?
N12 C37 1.421(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C8 1.368(13) . ?
C3 C4 1.401(13) . ?
C4 C5 1.377(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(13) . ?
C7 C8 1.383(13) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.362(13) . ?
C9 C10 1.374(13) . ?
C10 C11 1.399(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(12) . ?
C13 C14 1.376(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.488(11) . ?
C18 C20 1.392(11) . ?
C18 C19 1.393(11) . ?
C19 C20 1.374(11) 2_456 ?
C19 H19 0.9300 . ?
C20 C19 1.374(11) 2_456 ?
C20 H20 0.9300 . ?
C21 C22 1.476(9) . ?
C22 C23 1.370(11) . ?
C22 C24 1.387(10) . ?
C23 C24 1.399(10) 2 ?
C23 H23 0.9300 . ?
C24 C23 1.399(10) 2 ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.347(11) . ?
C27 C32 1.386(10) . ?
C28 C29 1.375(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(12) . ?
C31 C32 1.340(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.365(13) . ?
C33 C34 1.374(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(13) . ?
C35 C36 1.398(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.502(10) . ?
C42 C44 1.342(14) . ?
C42 C43 1.407(13) . ?
C43 C44 1.417(11) 2_766 ?
C43 H43 0.9300 . ?
C44 C43 1.417(11) 2_766 ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 107.5(3) . . ?
O3 Zn1 N1 103.3(3) . . ?
O1 Zn1 N1 117.1(3) . . ?
O3 Zn1 N4 103.2(3) . 1_545 ?
O1 Zn1 N4 119.1(3) . 1_545 ?
N1 Zn1 N4 104.7(3) . 1_545 ?
O5 Zn2 N10 110.2(3) . 1_565 ?
O5 Zn2 N7 105.6(3) . . ?
N10 Zn2 N7 99.6(3) 1_565 . ?
O5 Zn2 I1 116.4(2) . . ?
N10 Zn2 I1 118.3(2) 1_565 . ?
N7 Zn2 I1 104.28(19) . . ?
C9 S1 C6 103.0(4) . . ?
C34 S2 C30 104.6(4) . . ?
C17 O1 Zn1 103.9(6) . . ?
C21 O3 Zn1 111.8(5) . . ?
C41 O5 Zn2 108.4(6) . . ?
H7A O7 H7B 107.4 . . ?
C2 N1 N2 107.9(6) . . ?
C2 N1 Zn1 128.7(6) . . ?
N2 N1 Zn1 121.0(5) . . ?
C1 N2 N1 105.4(7) . . ?
C1 N3 C2 103.8(7) . . ?
C1 N3 C3 128.8(7) . . ?
C2 N3 C3 127.4(7) . . ?
C16 N4 N5 109.9(6) . . ?
C16 N4 Zn1 131.2(5) . 1_565 ?
N5 N4 Zn1 118.9(5) . 1_565 ?
C15 N5 N4 105.1(7) . . ?
C15 N6 C16 105.2(7) . . ?
C15 N6 C12 126.7(7) . . ?
C16 N6 C12 128.2(6) . . ?
C25 N7 N8 109.6(6) . . ?
C25 N7 Zn2 128.5(5) . . ?
N8 N7 Zn2 121.7(5) . . ?
C26 N8 N7 105.7(7) . . ?
C26 N9 C25 104.9(7) . . ?
C26 N9 C27 129.8(7) . . ?
C25 N9 C27 125.2(6) . . ?
C40 N10 N11 108.7(7) . . ?
C40 N10 Zn2 128.2(5) . 1_545 ?
N11 N10 Zn2 123.0(6) . 1_545 ?
C39 N11 N10 105.4(8) . . ?
C40 N12 C39 103.8(7) . . ?
C40 N12 C37 127.1(7) . . ?
C39 N12 C37 128.9(7) . . ?
N2 C1 N3 112.8(8) . . ?
N2 C1 H1 123.6 . . ?
N3 C1 H1 123.6 . . ?
N1 C2 N3 110.0(7) . . ?
N1 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
C8 C3 C4 121.2(8) . . ?
C8 C3 N3 122.0(8) . . ?
C4 C3 N3 116.8(8) . . ?
C5 C4 C3 118.6(10) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 119.9(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 S1 118.7(7) . . ?
C5 C6 S1 121.0(8) . . ?
C6 C7 C8 120.9(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 118.6(8) . . ?
C3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C14 C9 C10 117.5(8) . . ?
C14 C9 S1 117.1(7) . . ?
C10 C9 S1 125.2(7) . . ?
C9 C10 C11 122.2(9) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 117.5(8) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 N6 119.5(7) . . ?
C11 C12 N6 119.6(7) . . ?
C12 C13 C14 119.2(9) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 122.1(8) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N5 C15 N6 111.4(7) . . ?
N5 C15 H15 124.3 . . ?
N6 C15 H15 124.3 . . ?
N4 C16 N6 108.4(7) . . ?
N4 C16 H16 125.8 . . ?
N6 C16 H16 125.8 . . ?
O1 C17 O2 122.1(8) . . ?
O1 C17 C18 119.7(8) . . ?
O2 C17 C18 118.2(8) . . ?
C20 C18 C19 119.1(7) . . ?
C20 C18 C17 120.9(7) . . ?
C19 C18 C17 120.0(7) . . ?
C20 C19 C18 120.1(8) 2_456 . ?
C20 C19 H19 120.0 2_456 . ?
C18 C19 H19 120.0 . . ?
C19 C20 C18 120.8(8) 2_456 . ?
C19 C20 H20 119.6 2_456 . ?
C18 C20 H20 119.6 . . ?
O4 C21 O3 124.3(7) . . ?
O4 C21 C22 119.8(7) . . ?
O3 C21 C22 115.7(7) . . ?
C23 C22 C24 119.5(6) . . ?
C23 C22 C21 121.2(6) . . ?
C24 C22 C21 119.1(6) . . ?
C22 C23 C24 119.9(7) . 2 ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 2 . ?
C22 C24 C23 120.6(7) . 2 ?
C22 C24 H24 119.7 . . ?
C23 C24 H24 119.7 2 . ?
N7 C25 N9 107.9(7) . . ?
N7 C25 H25 126.0 . . ?
N9 C25 H25 126.0 . . ?
N8 C26 N9 111.8(8) . . ?
N8 C26 H26 124.1 . . ?
N9 C26 H26 124.1 . . ?
C28 C27 C32 122.0(7) . . ?
C28 C27 N9 120.4(6) . . ?
C32 C27 N9 117.5(7) . . ?
C27 C28 C29 120.1(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 118.6(7) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 119.8(8) . . ?
C29 C30 S2 114.6(6) . . ?
C31 C30 S2 125.6(7) . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 118.7(7) . . ?
C31 C32 H32 120.6 . . ?
C27 C32 H32 120.6 . . ?
C38 C33 C34 120.5(9) . . ?
C38 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 119.6(8) . . ?
C33 C34 S2 123.5(7) . . ?
C35 C34 S2 116.9(7) . . ?
C34 C35 C36 121.0(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 117.3(8) . . ?
C37 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
C38 C37 C36 121.4(7) . . ?
C38 C37 N12 119.0(7) . . ?
C36 C37 N12 119.5(7) . . ?
C33 C38 C37 120.0(8) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
N11 C39 N12 112.3(8) . . ?
N11 C39 H39 123.9 . . ?
N12 C39 H39 123.9 . . ?
N10 C40 N12 109.8(7) . . ?
N10 C40 H40 125.1 . . ?
N12 C40 H40 125.1 . . ?
O6 C41 O5 123.5(8) . . ?
O6 C41 C42 121.5(8) . . ?
O5 C41 C42 115.1(8) . . ?
C44 C42 C43 121.4(7) . . ?
C44 C42 C41 120.6(8) . . ?
C43 C42 C41 118.0(8) . . ?
C42 C43 C44 118.4(9) . 2_766 ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 2_766 . ?
C42 C44 C43 120.2(9) . 2_766 ?
C42 C44 H44 119.9 . . ?
C43 C44 H44 119.9 2_766 . ?

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
C2 N1 N2 C1 1.4(11) . . . . ?
Zn1 N1 N2 C1 165.4(7) . . . . ?
C16 N4 N5 C15 1.2(11) . . . . ?
Zn1 N4 N5 C15 -179.8(7) 1_565 . . . ?
C25 N7 N8 C26 0.2(10) . . . . ?
Zn2 N7 N8 C26 -175.3(7) . . . . ?
C40 N10 N11 C39 -0.4(12) . . . . ?
Zn2 N10 N11 C39 -177.6(8) 1_545 . . . ?
N1 N2 C1 N3 -0.5(12) . . . . ?
C2 N3 C1 N2 -0.6(12) . . . . ?
C3 N3 C1 N2 179.4(9) . . . . ?
N2 N1 C2 N3 -1.8(10) . . . . ?
Zn1 N1 C2 N3 -164.2(6) . . . . ?
C1 N3 C2 N1 1.5(10) . . . . ?
C3 N3 C2 N1 -178.5(8) . . . . ?
C1 N3 C3 C8 -130.0(11) . . . . ?
C2 N3 C3 C8 50.0(13) . . . . ?
C1 N3 C3 C4 49.2(15) . . . . ?
C2 N3 C3 C4 -130.8(12) . . . . ?
C8 C3 C4 C5 8(2) . . . . ?
N3 C3 C4 C5 -171.0(13) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C4 C5 C6 S1 179.9(12) . . . . ?
C9 S1 C6 C7 126.8(8) . . . . ?
C9 S1 C6 C5 -54.0(12) . . . . ?
C5 C6 C7 C8 4.6(16) . . . . ?
S1 C6 C7 C8 -176.2(8) . . . . ?
C4 C3 C8 C7 -4.7(16) . . . . ?
N3 C3 C8 C7 174.5(8) . . . . ?
C6 C7 C8 C3 -1.7(15) . . . . ?
C6 S1 C9 C14 156.2(10) . . . . ?
C6 S1 C9 C10 -27.4(12) . . . . ?
C14 C9 C10 C11 -0.5(19) . . . . ?
S1 C9 C10 C11 -176.8(10) . . . . ?
C9 C10 C11 C12 -5.1(19) . . . . ?
C10 C11 C12 C13 4.6(18) . . . . ?
C10 C11 C12 N6 -176.6(10) . . . . ?
C15 N6 C12 C13 21.1(15) . . . . ?
C16 N6 C12 C13 -158.1(11) . . . . ?
C15 N6 C12 C11 -157.7(10) . . . . ?
C16 N6 C12 C11 23.0(14) . . . . ?
C11 C12 C13 C14 1.3(19) . . . . ?
N6 C12 C13 C14 -177.5(11) . . . . ?
C10 C9 C14 C13 7(2) . . . . ?
S1 C9 C14 C13 -176.6(11) . . . . ?
C12 C13 C14 C9 -7(2) . . . . ?
N4 N5 C15 N6 -0.1(12) . . . . ?
C16 N6 C15 N5 -0.9(12) . . . . ?
C12 N6 C15 N5 179.7(9) . . . . ?
N5 N4 C16 N6 -1.8(10) . . . . ?
Zn1 N4 C16 N6 179.3(6) 1_565 . . . ?
C15 N6 C16 N4 1.7(10) . . . . ?
C12 N6 C16 N4 -179.0(8) . . . . ?
Zn1 O1 C17 O2 -3.9(12) . . . . ?
Zn1 O1 C17 C18 178.9(6) . . . . ?
O1 C17 C18 C20 12.3(13) . . . . ?
O2 C17 C18 C20 -165.1(9) . . . . ?
O1 C17 C18 C19 -168.1(9) . . . . ?
O2 C17 C18 C19 14.5(13) . . . . ?
C20 C18 C19 C20 -2.4(16) . . . 2_456 ?
C17 C18 C19 C20 178.0(9) . . . 2_456 ?
C19 C18 C20 C19 2.4(16) . . . 2_456 ?
C17 C18 C20 C19 -178.0(9) . . . 2_456 ?
Zn1 O3 C21 O4 19.9(9) . . . . ?
Zn1 O3 C21 C22 -155.2(5) . . . . ?
O4 C21 C22 C23 163.9(7) . . . . ?
O3 C21 C22 C23 -20.8(10) . . . . ?
O4 C21 C22 C24 -19.9(10) . . . . ?
O3 C21 C22 C24 155.4(7) . . . . ?
C24 C22 C23 C24 0.4(12) . . . 2 ?
C21 C22 C23 C24 176.6(7) . . . 2 ?
C23 C22 C24 C23 -0.4(12) . . . 2 ?
C21 C22 C24 C23 -176.7(7) . . . 2 ?
N8 N7 C25 N9 -0.1(9) . . . . ?
Zn2 N7 C25 N9 175.1(5) . . . . ?
C26 N9 C25 N7 -0.1(9) . . . . ?
C27 N9 C25 N7 -178.4(7) . . . . ?
N7 N8 C26 N9 -0.3(11) . . . . ?
C25 N9 C26 N8 0.3(11) . . . . ?
C27 N9 C26 N8 178.5(8) . . . . ?
C26 N9 C27 C28 -142.9(9) . . . . ?
C25 N9 C27 C28 34.9(11) . . . . ?
C26 N9 C27 C32 34.7(12) . . . . ?
C25 N9 C27 C32 -147.5(8) . . . . ?
C32 C27 C28 C29 5.1(13) . . . . ?
N9 C27 C28 C29 -177.4(8) . . . . ?
C27 C28 C29 C30 -3.5(14) . . . . ?
C28 C29 C30 C31 0.6(14) . . . . ?
C28 C29 C30 S2 -179.0(7) . . . . ?
C34 S2 C30 C29 -163.6(7) . . . . ?
C34 S2 C30 C31 16.8(10) . . . . ?
C29 C30 C31 C32 1.0(15) . . . . ?
S2 C30 C31 C32 -179.4(8) . . . . ?
C30 C31 C32 C27 0.3(15) . . . . ?
C28 C27 C32 C31 -3.4(14) . . . . ?
N9 C27 C32 C31 179.0(8) . . . . ?
C38 C33 C34 C35 3.0(15) . . . . ?
C38 C33 C34 S2 179.9(8) . . . . ?
C30 S2 C34 C33 49.1(9) . . . . ?
C30 S2 C34 C35 -133.9(7) . . . . ?
C33 C34 C35 C36 -1.2(14) . . . . ?
S2 C34 C35 C36 -178.3(7) . . . . ?
C34 C35 C36 C37 -0.8(14) . . . . ?
C35 C36 C37 C38 1.1(13) . . . . ?
C35 C36 C37 N12 -176.6(8) . . . . ?
C40 N12 C37 C38 -34.6(12) . . . . ?
C39 N12 C37 C38 152.4(10) . . . . ?
C40 N12 C37 C36 143.1(9) . . . . ?
C39 N12 C37 C36 -29.9(14) . . . . ?
C34 C33 C38 C37 -2.7(15) . . . . ?
C36 C37 C38 C33 0.6(14) . . . . ?
N12 C37 C38 C33 178.3(8) . . . . ?
N10 N11 C39 N12 -0.2(14) . . . . ?
C40 N12 C39 N11 0.8(13) . . . . ?
C37 N12 C39 N11 175.0(9) . . . . ?
N11 N10 C40 N12 0.9(10) . . . . ?
Zn2 N10 C40 N12 177.9(6) 1_545 . . . ?
C39 N12 C40 N10 -1.0(10) . . . . ?
C37 N12 C40 N10 -175.4(8) . . . . ?
Zn2 O5 C41 O6 4.4(11) . . . . ?
Zn2 O5 C41 C42 -175.6(6) . . . . ?
O6 C41 C42 C44 171.2(8) . . . . ?
O5 C41 C42 C44 -8.8(12) . . . . ?
O6 C41 C42 C43 -9.5(12) . . . . ?
O5 C41 C42 C43 170.5(8) . . . . ?
C44 C42 C43 C44 -1.0(14) . . . 2_766 ?
C41 C42 C43 C44 179.7(7) . . . 2_766 ?
C43 C42 C44 C43 1.1(14) . . . 2_766 ?
C41 C42 C44 C43 -179.7(7) . . . 2_766 ?

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
C40 H40 O6 0.93 2.63 3.093(10) 111.6 1_545
C40 H40 O4 0.93 2.39 3.297(10) 164.0 1_655
C29 H29 N8 0.93 2.60 3.512(10) 168.7 1_455
C28 H28 I1 0.93 3.02 3.781(8) 139.6 1_455
C16 H16 O4 0.93 2.32 2.916(9) 121.2 1_565
C15 H15 O7 0.93 2.35 3.169(11) 147.4 .
C11 H11 I1 0.93 3.30 3.967(10) 130.2 1_455
C7 H7 N2 0.93 2.63 3.542(12) 167.4 1_655
C2 H2 N5 0.93 2.41 3.081(11) 129.4 1_545
O7 H7B O6 0.85 2.11 2.919(11) 159.8 .
O7 H7A O1 0.85 2.36 3.155(11) 156.0 1_665
C40 H40 O6 0.93 2.63 3.093(10) 111.6 1_545
C40 H40 O4 0.93 2.39 3.297(10) 164.0 1_655
C29 H29 N8 0.93 2.60 3.512(10) 168.7 1_455
C28 H28 I1 0.93 3.02 3.781(8) 139.6 1_455
C16 H16 O4 0.93 2.32 2.916(9) 121.2 1_565
C15 H15 O7 0.93 2.35 3.169(11) 147.4 .
C11 H11 I1 0.93 3.30 3.967(10) 130.2 1_455
C7 H7 N2 0.93 2.63 3.542(12) 167.4 1_655
C2 H2 N5 0.93 2.41 3.081(11) 129.4 1_545
O7 H7B O6 0.85 2.11 2.919(11) 159.8 .
O7 H7A O1 0.85 2.36 3.155(11) 156.0 1_665
O7 H7A O1 0.85 2.36 3.155(11) 156.0 1_665
O7 H7B O6 0.85 2.11 2.919(11) 159.8 .
C2 H2 N5 0.93 2.41 3.081(11) 129.4 1_545
C7 H7 N2 0.93 2.63 3.542(12) 167.4 1_655
C11 H11 I1 0.93 3.30 3.967(10) 130.2 1_455
C15 H15 O7 0.93 2.35 3.169(11) 147.4 .
C16 H16 O4 0.93 2.32 2.916(9) 121.2 1_565
C28 H28 I1 0.93 3.02 3.781(8) 139.6 1_455
C29 H29 N8 0.93 2.60 3.512(10) 168.7 1_455
C40 H40 O4 0.93 2.39 3.297(10) 164.0 1_655
C40 H40 O6 0.93 2.63 3.093(10) 111.6 1_545
O7 H7A O1 0.85 2.36 3.155(11) 156.0 1_665
O7 H7B O6 0.85 2.11 2.919(11) 159.8 .
C2 H2 N5 0.93 2.41 3.081(11) 129.4 1_545
C7 H7 N2 0.93 2.63 3.542(12) 167.4 1_655
C11 H11 I1 0.93 3.30 3.967(10) 130.2 1_455
C15 H15 O7 0.93 2.35 3.169(11) 147.4 .
C16 H16 O4 0.93 2.32 2.916(9) 121.2 1_565
C28 H28 I1 0.93 3.02 3.781(8) 139.6 1_455
C29 H29 N8 0.93 2.60 3.512(10) 168.7 1_455
C40 H40 O4 0.93 2.39 3.297(10) 164.0 1_655
C40 H40 O6 0.93 2.63 3.093(10) 111.6 1_545

_refine_diff_density_max         3.002
_refine_diff_density_min         -6.829
_refine_diff_density_rms         0.276

_shelxl_version_number           2013-2

