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

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

data_dd228
_database_code_depnum_ccdc_archive 'CCDC 1043274'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C18 H19 N5 S2 Zn)'
_chemical_formula_sum            'C18 H19 N5 S2 Zn'
_chemical_formula_weight         434.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.886(2)
_cell_length_b                   18.133(4)
_cell_length_c                   13.793(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.672(4)
_cell_angle_gamma                90.00
_cell_volume                     2129.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    649
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      23.81

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'Bruker AXS SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER AXS SMART 1000'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6925
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         23.81
_reflns_number_total             2703
_reflns_number_gt                2072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_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)+(0.1554P)²+9.4526P] 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         2703
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2597
_refine_ls_wR_factor_gt          0.2390
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.06814(13) 0.15330(5) 0.77557(8) 0.0539(5) Uani 1 1 d . . .
N1 N 0.0743(10) 0.0940(4) 0.9103(5) 0.061(2) Uani 1 1 d . . .
N2 N 0.0596(9) 0.0764(4) 0.7200(5) 0.0520(19) Uani 1 1 d . . .
N3 N -0.1864(11) 0.1612(4) 0.6050(6) 0.069(2) Uani 1 1 d . . .
C1 C 0.0768(15) 0.1071(6) 1.0037(8) 0.082(3) Uani 1 1 d . . .
H1 H 0.0083 0.1424 1.0156 0.098 Uiso 1 1 calc R . .
C2 C 0.1758(16) 0.0713(7) 1.0855(8) 0.083(3) Uani 1 1 d . . .
H2 H 0.1710 0.0807 1.1509 0.100 Uiso 1 1 calc R . .
C3 C 0.2804(14) 0.0222(6) 1.0684(8) 0.072(3) Uani 1 1 d . . .
H3 H 0.3507 -0.0023 1.1218 0.087 Uiso 1 1 calc R . .
C4 C 0.2799(11) 0.0091(5) 0.9672(7) 0.057(2) Uani 1 1 d . . .
H4 H 0.3498 -0.0243 0.9525 0.069 Uiso 1 1 calc R . .
C5 C 0.1741(10) 0.0467(4) 0.8913(6) 0.045(2) Uani 1 1 d . . .
C6 C 0.1636(10) 0.0362(4) 0.7819(6) 0.0419(19) Uani 1 1 d . . .
C7 C 0.2662(10) -0.0160(4) 0.7507(6) 0.045(2) Uani 1 1 d . . .
C8 C 0.2584(12) -0.0909(5) 0.7689(7) 0.060(2) Uani 1 1 d . . .
H8 H 0.1868 -0.1081 0.8013 0.072 Uiso 1 1 calc R . .
C9 C 0.3541(14) -0.1396(6) 0.7402(9) 0.073(3) Uani 1 1 d . . .
H9 H 0.3462 -0.1898 0.7519 0.088 Uiso 1 1 calc R . .
C10 C 0.4631(14) -0.1145(6) 0.6935(8) 0.073(3) Uani 1 1 d . . .
H10 H 0.5308 -0.1476 0.6759 0.087 Uiso 1 1 calc R . .
C11 C 0.4708(12) -0.0417(6) 0.6736(7) 0.064(3) Uani 1 1 d . . .
H11 H 0.5429 -0.0250 0.6413 0.076 Uiso 1 1 calc R . .
C12 C 0.3726(11) 0.0079(5) 0.7010(7) 0.058(2) Uani 1 1 d . . .
H12 H 0.3778 0.0577 0.6861 0.070 Uiso 1 1 calc R . .
C13 C 0.0275(13) 0.0730(5) 0.6120(7) 0.064(3) Uani 1 1 d . . .
H13A H 0.0459 0.0234 0.5916 0.076 Uiso 1 1 calc R . .
H13B H 0.0965 0.1064 0.5900 0.076 Uiso 1 1 calc R . .
C14 C -0.1418(14) 0.0944(6) 0.5640(8) 0.075(3) Uani 1 1 d . . .
H14A H -0.1591 0.1007 0.4918 0.090 Uiso 1 1 calc R . .
H14B H -0.2090 0.0546 0.5735 0.090 Uiso 1 1 calc R . .
C15 C -0.120(2) 0.2248(7) 0.5653(11) 0.120(5) Uani 1 1 d . . .
H15A H -0.0080 0.2261 0.5955 0.180 Uiso 1 1 calc R . .
H15B H -0.1655 0.2695 0.5813 0.180 Uiso 1 1 calc R . .
H15C H -0.1423 0.2204 0.4932 0.180 Uiso 1 1 calc R . .
C16 C -0.3586(17) 0.1682(9) 0.5777(11) 0.109(5) Uani 1 1 d . . .
H16A H -0.4005 0.1697 0.5053 0.164 Uiso 1 1 calc R . .
H16B H -0.3859 0.2128 0.6061 0.164 Uiso 1 1 calc R . .
H16C H -0.4017 0.1267 0.6037 0.164 Uiso 1 1 calc R . .
S1 S -0.5245(5) 0.1724(2) 0.8783(5) 0.135(2) Uani 1 1 d . . .
C18 C -0.3756(15) 0.1589(5) 0.8429(9) 0.069(3) Uani 1 1 d . . .
N4 N -0.2644(11) 0.1486(5) 0.8156(7) 0.072(2) Uani 1 1 d . . .
S2 S 0.1652(5) 0.38437(18) 0.8850(3) 0.0973(12) Uani 1 1 d . . .
C19 C 0.0880(12) 0.3059(5) 0.8435(8) 0.059(2) Uani 1 1 d . . .
N5 N 0.0292(11) 0.2521(5) 0.8097(8) 0.078(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 1.977(10) . ?
Zn1 N5 1.986(9) . ?
Zn1 N2 2.078(7) . ?
Zn1 N1 2.205(8) . ?
Zn1 N3 2.289(9) . ?
N1 C1 1.304(13) . ?
N1 C5 1.313(11) . ?
N2 C6 1.290(11) . ?
N2 C13 1.436(11) . ?
N3 C14 1.439(12) . ?
N3 C15 1.473(16) . ?
N3 C16 1.473(16) . ?
C1 C2 1.378(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.496(11) . ?
C6 C7 1.462(12) . ?
C7 C12 1.388(13) . ?
C7 C8 1.386(12) . ?
C8 C9 1.361(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.511(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
S1 C18 1.556(14) . ?
C18 N4 1.168(14) . ?
S2 C19 1.613(10) . ?
C19 N5 1.140(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N5 109.4(4) . . ?
N4 Zn1 N2 133.9(3) . . ?
N5 Zn1 N2 116.5(3) . . ?
N4 Zn1 N1 94.7(3) . . ?
N5 Zn1 N1 97.7(4) . . ?
N2 Zn1 N1 75.0(3) . . ?
N4 Zn1 N3 96.2(4) . . ?
N5 Zn1 N3 103.2(4) . . ?
N2 Zn1 N3 78.5(3) . . ?
N1 Zn1 N3 151.6(3) . . ?
C1 N1 C5 119.7(9) . . ?
C1 N1 Zn1 125.9(7) . . ?
C5 N1 Zn1 114.1(6) . . ?
C6 N2 C13 123.6(7) . . ?
C6 N2 Zn1 119.9(5) . . ?
C13 N2 Zn1 116.4(6) . . ?
C14 N3 C15 109.1(10) . . ?
C14 N3 C16 110.8(10) . . ?
C15 N3 C16 109.6(11) . . ?
C14 N3 Zn1 104.7(6) . . ?
C15 N3 Zn1 108.5(8) . . ?
C16 N3 Zn1 113.9(8) . . ?
N1 C1 C2 123.4(10) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.3(10) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 118.3(10) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.5(9) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 C6 115.7(7) . . ?
C4 C5 C6 122.5(8) . . ?
N2 C6 C7 124.1(7) . . ?
N2 C6 C5 114.9(7) . . ?
C7 C6 C5 121.1(7) . . ?
C12 C7 C8 118.2(8) . . ?
C12 C7 C6 120.9(8) . . ?
C8 C7 C6 120.9(8) . . ?
C9 C8 C7 121.0(10) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.1(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.8(10) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.5(10) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.3(9) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
N2 C13 C14 108.6(8) . . ?
N2 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N2 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
N3 C14 C13 113.3(9) . . ?
N3 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C18 S1 179.6(12) . . ?
C18 N4 Zn1 168.1(8) . . ?
N5 C19 S2 176.6(11) . . ?
C19 N5 Zn1 170.1(9) . . ?

_diffrn_measured_fraction_theta_max 0.830
_diffrn_reflns_theta_full        23.81
_diffrn_measured_fraction_theta_full 0.830
_refine_diff_density_max         3.349
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_dd583
_database_code_depnum_ccdc_archive 'CCDC 1043275'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C16 H19 N9 Zn), 0.5(H2O)'
_chemical_formula_sum            'C16 H20 N9 O0.50 Zn'
_chemical_formula_weight         411.78

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1


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

_cell_length_a                   9.1391(5)
_cell_length_b                   9.3535(6)
_cell_length_c                   22.7690(10)
_cell_angle_alpha                97.837(2)
_cell_angle_beta                 91.624(2)
_cell_angle_gamma                96.775(2)
_cell_volume                     1912.76(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2603
_cell_measurement_theta_min      0.90
_cell_measurement_theta_max      28.41
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Bruker AXS SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER AXS SMART 1000'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25127
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         28.41
_reflns_number_total             8961
_reflns_number_gt                7036
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_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)+(0.0499P)²+0.5208P] 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         8961
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0930
_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
Zn1A Zn 0.73243(2) -0.03357(2) 0.572284(11) 0.03782(8) Uani 1 1 d . B .
Zn1B Zn 0.49858(3) 0.20512(3) 0.930103(11) 0.04639(9) Uani 1 1 d . D .
N1A N 0.6082(2) 0.0569(2) 0.65149(8) 0.0442(4) Uani 1 1 d . . .
N2A N 0.56021(18) -0.19324(18) 0.58156(8) 0.0389(4) Uani 1 1 d . B .
N3A N 0.75649(19) -0.19051(19) 0.49324(8) 0.0400(4) Uani 1 1 d . . .
N4A N 0.9162(2) -0.0580(2) 0.61594(10) 0.0573(5) Uani 1 1 d . . .
N5A N 0.9733(2) 0.0180(3) 0.65709(11) 0.0684(6) Uani 1 1 d . B .
N6A N 1.0339(4) 0.0879(5) 0.69753(18) 0.1444(18) Uani 1 1 d . . .
N7A N 0.7316(3) 0.1400(2) 0.53160(10) 0.0602(6) Uani 1 1 d . . .
N8A N 0.7450(2) 0.2619(2) 0.55516(11) 0.0592(6) Uani 1 1 d . B .
N9A N 0.7546(3) 0.3820(3) 0.57542(15) 0.0966(10) Uani 1 1 d . . .
C1A C 0.4869(2) -0.0323(2) 0.66047(9) 0.0363(4) Uani 1 1 d . . .
C2A C 0.3866(3) 0.0065(3) 0.70226(10) 0.0471(5) Uani 1 1 d . . .
H2A H 0.3034 -0.0571 0.7075 0.056 Uiso 1 1 calc R . .
C3A C 0.4129(3) 0.1420(3) 0.73610(12) 0.0629(7) Uani 1 1 d . . .
H3A H 0.3458 0.1718 0.7637 0.076 Uiso 1 1 calc R . .
C4A C 0.5375(3) 0.2314(3) 0.72874(12) 0.0671(7) Uani 1 1 d . . .
H4A H 0.5585 0.3216 0.7520 0.080 Uiso 1 1 calc R . .
C5A C 0.6321(3) 0.1851(3) 0.68590(12) 0.0578(6) Uani 1 1 d . . .
H5A H 0.7170 0.2468 0.6808 0.069 Uiso 1 1 calc R . .
C6A C 0.4690(2) -0.1762(2) 0.62227(9) 0.0344(4) Uani 1 1 d . . .
C7A C 0.3497(2) -0.2900(2) 0.63438(9) 0.0365(4) Uani 1 1 d . . .
C8A C 0.2080(3) -0.2927(3) 0.61165(13) 0.0601(7) Uani 1 1 d . . .
H8A H 0.1861 -0.2243 0.5877 0.072 Uiso 1 1 calc R . .
C9A C 0.0976(3) -0.3980(3) 0.62458(15) 0.0709(8) Uani 1 1 d . . .
H9A H 0.0020 -0.3995 0.6092 0.085 Uiso 1 1 calc R . .
C10A C 0.1281(3) -0.4977(3) 0.65908(13) 0.0615(7) Uani 1 1 d . . .
H10A H 0.0536 -0.5680 0.6672 0.074 Uiso 1 1 calc R . .
C11A C 0.2676(3) -0.4959(3) 0.68211(12) 0.0638(7) Uani 1 1 d . . .
H11A H 0.2879 -0.5644 0.7062 0.077 Uiso 1 1 calc R . .
C12A C 0.3795(3) -0.3922(3) 0.66967(11) 0.0534(6) Uani 1 1 d . . .
H12A H 0.4748 -0.3918 0.6852 0.064 Uiso 1 1 calc R . .
C13A C 0.5556(3) -0.3279(2) 0.53988(11) 0.0511(6) Uani 1 1 d . . .
H13A H 0.4797 -0.3313 0.5089 0.061 Uiso 0.70 1 calc PR A 1
H13B H 0.5335 -0.4116 0.5605 0.061 Uiso 0.70 1 calc PR A 1
H13C H 0.4552 -0.3744 0.5334 0.061 Uiso 0.30 1 d PR A 2
H13D H 0.6163 -0.3931 0.5549 0.061 Uiso 0.30 1 d PR A 2
C14A C 0.7074(4) -0.3298(4) 0.51284(16) 0.0488(8) Uani 0.70 1 d P B 1
H14A H 0.7785 -0.3499 0.5421 0.059 Uiso 0.70 1 calc PR B 1
H14B H 0.7019 -0.4067 0.4793 0.059 Uiso 0.70 1 calc PR B 1
C15A C 0.9110(4) -0.1878(5) 0.47698(18) 0.0616(10) Uani 0.70 1 d P B 1
H15A H 0.9698 -0.2077 0.5098 0.092 Uiso 0.70 1 calc PR B 1
H15B H 0.9462 -0.0936 0.4671 0.092 Uiso 0.70 1 calc PR B 1
H15C H 0.9180 -0.2604 0.4434 0.092 Uiso 0.70 1 calc PR B 1
C16A C 0.6645(5) -0.1621(5) 0.44383(17) 0.0702(11) Uani 0.70 1 d P B 1
H16A H 0.7001 -0.0694 0.4326 0.105 Uiso 0.70 1 calc PR B 1
H16B H 0.5645 -0.1612 0.4556 0.105 Uiso 0.70 1 calc PR B 1
H16C H 0.6681 -0.2369 0.4107 0.105 Uiso 0.70 1 calc PR B 1
C14C C 0.6089(7) -0.2797(8) 0.4799(3) 0.0375(15) Uani 0.30 1 d P B 2
H14C H 0.6173 -0.3642 0.4509 0.045 Uiso 0.30 1 calc PR B 2
H14D H 0.5393 -0.2226 0.4640 0.045 Uiso 0.30 1 calc PR B 2
C15C C 0.8680(9) -0.2919(10) 0.5027(4) 0.058(2) Uani 0.30 1 d P B 2
H15D H 0.9636 -0.2369 0.5113 0.087 Uiso 0.30 1 calc PR B 2
H15E H 0.8708 -0.3606 0.4675 0.087 Uiso 0.30 1 calc PR B 2
H15F H 0.8410 -0.3428 0.5354 0.087 Uiso 0.30 1 calc PR B 2
C16C C 0.7916(11) -0.1230(10) 0.4384(3) 0.061(2) Uani 0.30 1 d P B 2
H16D H 0.8855 -0.0639 0.4444 0.092 Uiso 0.30 1 calc PR B 2
H16E H 0.7166 -0.0638 0.4302 0.092 Uiso 0.30 1 calc PR B 2
H16F H 0.7952 -0.1982 0.4054 0.092 Uiso 0.30 1 calc PR B 2
N1B N 0.3374(2) 0.0248(2) 0.87816(9) 0.0539(5) Uani 1 1 d . . .
N2B N 0.6270(2) 0.0580(2) 0.88623(9) 0.0462(4) Uani 1 1 d . D .
N3B N 0.7173(2) 0.2977(2) 0.96773(8) 0.0492(5) Uani 1 1 d . . .
N4B N 0.4627(3) 0.3625(3) 0.88305(12) 0.0740(7) Uani 1 1 d . . .
N5B N 0.3561(3) 0.3874(2) 0.85999(10) 0.0711(7) Uani 1 1 d . D .
N6B N 0.2563(5) 0.4177(4) 0.83555(17) 0.1326(15) Uani 1 1 d . . .
N7B N 0.3997(3) 0.2000(3) 1.00581(10) 0.0698(6) Uani 1 1 d . . .
N8B N 0.2706(3) 0.1909(2) 1.01137(10) 0.0610(6) Uani 1 1 d . D .
N9B N 0.1478(3) 0.1815(4) 1.02022(15) 0.0946(9) Uani 1 1 d . . .
C1B C 0.4045(2) -0.0850(3) 0.85085(9) 0.0436(5) Uani 1 1 d . . .
C2B C 0.3266(3) -0.2108(3) 0.82119(11) 0.0522(6) Uani 1 1 d . . .
H2B H 0.3760 -0.2844 0.8024 0.063 Uiso 1 1 calc R . .
C3B C 0.1744(3) -0.2262(4) 0.81973(14) 0.0724(8) Uani 1 1 d . . .
H3B H 0.1197 -0.3107 0.8005 0.087 Uiso 1 1 calc R . .
C4B C 0.1060(3) -0.1149(4) 0.84708(16) 0.0860(11) Uani 1 1 d . . .
H4B H 0.0036 -0.1222 0.8465 0.103 Uiso 1 1 calc R . .
C5B C 0.1899(3) 0.0081(4) 0.87551(14) 0.0743(9) Uani 1 1 d . . .
H5B H 0.1417 0.0833 0.8938 0.089 Uiso 1 1 calc R . .
C6B C 0.5686(2) -0.0590(2) 0.85498(9) 0.0400(5) Uani 1 1 d . . .
C7B C 0.6522(2) -0.1691(2) 0.82172(9) 0.0374(4) Uani 1 1 d . . .
C8B C 0.7189(3) -0.1397(3) 0.76994(10) 0.0483(5) Uani 1 1 d . . .
H8B H 0.7154 -0.0500 0.7570 0.058 Uiso 1 1 calc R . .
C9B C 0.7902(3) -0.2442(3) 0.73774(11) 0.0587(6) Uani 1 1 d . . .
H9B H 0.8329 -0.2249 0.7026 0.070 Uiso 1 1 calc R . .
C10B C 0.7990(3) -0.3755(3) 0.75658(12) 0.0576(6) Uani 1 1 d . . .
H10B H 0.8483 -0.4448 0.7347 0.069 Uiso 1 1 calc R . .
C11B C 0.7346(3) -0.4046(3) 0.80810(12) 0.0560(6) Uani 1 1 d . . .
H11B H 0.7414 -0.4935 0.8213 0.067 Uiso 1 1 calc R . .
C12B C 0.6597(3) -0.3026(2) 0.84053(10) 0.0496(5) Uani 1 1 d . . .
H12B H 0.6144 -0.3238 0.8749 0.060 Uiso 1 1 calc R . .
C13B C 0.7867(3) 0.0980(3) 0.89583(13) 0.0589(7) Uani 1 1 d . . .
H13E H 0.8352 0.0777 0.8588 0.071 Uiso 0.70 1 calc PR C 1
H13F H 0.8251 0.0417 0.9242 0.071 Uiso 0.70 1 calc PR C 1
H13G H 0.8293 0.1150 0.8594 0.071 Uiso 0.30 1 d PR C 2
H13H H 0.8289 0.0208 0.9116 0.071 Uiso 0.30 1 d PR C 2
C14B C 0.8170(4) 0.2608(4) 0.91958(16) 0.0505(8) Uani 0.70 1 d P D 1
H14E H 0.9187 0.2846 0.9344 0.061 Uiso 0.70 1 calc PR D 1
H14F H 0.8018 0.3173 0.8877 0.061 Uiso 0.70 1 calc PR D 1
C15B C 0.7544(5) 0.2299(5) 1.02009(18) 0.0707(11) Uani 0.70 1 d P D 1
H15G H 0.7473 0.1264 1.0092 0.106 Uiso 0.70 1 calc PR D 1
H15H H 0.6870 0.2523 1.0506 0.106 Uiso 0.70 1 calc PR D 1
H15I H 0.8533 0.2668 1.0345 0.106 Uiso 0.70 1 calc PR D 1
C16B C 0.7291(5) 0.4561(4) 0.9838(2) 0.0722(11) Uani 0.70 1 d P D 1
H16G H 0.6636 0.4793 1.0150 0.108 Uiso 0.70 1 calc PR D 1
H16H H 0.7026 0.4994 0.9498 0.108 Uiso 0.70 1 calc PR D 1
H16I H 0.8286 0.4930 0.9972 0.108 Uiso 0.70 1 calc PR D 1
C14D C 0.8004(10) 0.1748(11) 0.9634(4) 0.065(2) Uani 0.30 1 d P D 2
H14G H 0.7614 0.1068 0.9893 0.078 Uiso 0.30 1 calc PR D 2
H14H H 0.9030 0.2071 0.9753 0.078 Uiso 0.30 1 calc PR D 2
C15D C 0.7162(13) 0.3644(14) 1.0293(5) 0.088(3) Uiso 0.30 1 d P D 2
H15J H 0.6595 0.4449 1.0318 0.131 Uiso 0.30 1 calc PR D 2
H15K H 0.8155 0.3983 1.0440 0.131 Uiso 0.30 1 calc PR D 2
H15L H 0.6730 0.2939 1.0528 0.131 Uiso 0.30 1 calc PR D 2
C16D C 0.7872(13) 0.4130(13) 0.9343(6) 0.089(3) Uani 0.30 1 d P D 2
H16J H 0.7911 0.3738 0.8933 0.134 Uiso 0.30 1 calc PR D 2
H16K H 0.8854 0.4460 0.9505 0.134 Uiso 0.30 1 calc PR D 2
H16L H 0.7300 0.4932 0.9378 0.134 Uiso 0.30 1 calc PR D 2
O1W O 0.9535(3) 0.3082(4) 0.78631(15) 0.1297(11) 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
Zn1A N7A 1.977(2) . ?
Zn1A N4A 1.980(2) . ?
Zn1A N2A 2.0742(16) . ?
Zn1A N3A 2.1956(18) . ?
Zn1A N1A 2.2771(19) . ?
Zn1B N7B 1.972(2) . ?
Zn1B N4B 1.987(2) . ?
Zn1B N2B 2.0836(18) . ?
Zn1B N3B 2.184(2) . ?
Zn1B N1B 2.277(2) . ?
N1A C5A 1.331(3) . ?
N1A C1A 1.345(3) . ?
N2A C6A 1.270(3) . ?
N2A C13A 1.466(3) . ?
N3A C16A 1.457(4) . ?
N3A C14A 1.459(4) . ?
N3A C15A 1.468(4) . ?
N3A C14C 1.500(6) . ?
N3A C16C 1.500(7) . ?
N3A C15C 1.502(8) . ?
N4A N5A 1.165(3) . ?
N5A N6A 1.142(4) . ?
N7A N8A 1.183(3) . ?
N8A N9A 1.147(3) . ?
C1A C2A 1.382(3) . ?
C1A C6A 1.489(3) . ?
C2A C3A 1.381(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.359(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.381(4) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C6A C7A 1.491(3) . ?
C7A C12A 1.376(3) . ?
C7A C8A 1.377(3) . ?
C8A C9A 1.391(3) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.346(4) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.363(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.387(3) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.535(4) . ?
C13A C14C 1.569(7) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A H13C 0.9664 . ?
C13A H13D 0.9604 . ?
C14A H13D 1.4300 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14C H14C 0.9700 . ?
C14C H14D 0.9700 . ?
C15C H15D 0.9600 . ?
C15C H15E 0.9600 . ?
C15C H15F 0.9600 . ?
C16C H16D 0.9600 . ?
C16C H16E 0.9600 . ?
C16C H16F 0.9600 . ?
N1B C5B 1.337(3) . ?
N1B C1B 1.347(3) . ?
N2B C6B 1.271(3) . ?
N2B C13B 1.466(3) . ?
N3B C14D 1.444(9) . ?
N3B C15D 1.456(12) . ?
N3B C16B 1.467(4) . ?
N3B C15B 1.474(4) . ?
N3B C14B 1.476(4) . ?
N3B C16D 1.496(12) . ?
N4B N5B 1.156(3) . ?
N5B N6B 1.140(4) . ?
N7B N8B 1.185(3) . ?
N8B N9B 1.142(3) . ?
C1B C2B 1.381(3) . ?
C1B C6B 1.489(3) . ?
C2B C3B 1.380(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.365(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.375(4) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
C6B C7B 1.491(3) . ?
C7B C12B 1.382(3) . ?
C7B C8B 1.388(3) . ?
C8B C9B 1.378(3) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.366(4) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.373(4) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.384(3) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.534(4) . ?
C13B C14D 1.602(10) . ?
C13B H13E 0.9700 . ?
C13B H13F 0.9700 . ?
C13B H13G 0.9499 . ?
C13B H13H 0.9628 . ?
C14B H14E 0.9700 . ?
C14B H14F 0.9700 . ?
C15B H15G 0.9600 . ?
C15B H15H 0.9600 . ?
C15B H15I 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B H16I 0.9600 . ?
C14D H14G 0.9700 . ?
C14D H14H 0.9700 . ?
C15D H15J 0.9600 . ?
C15D H15K 0.9600 . ?
C15D H15L 0.9600 . ?
C16D H16J 0.9600 . ?
C16D H16K 0.9600 . ?
C16D H16L 0.9600 . ?

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
N7A Zn1A N4A 117.92(10) . . ?
N7A Zn1A N2A 129.08(9) . . ?
N4A Zn1A N2A 112.86(8) . . ?
N7A Zn1A N3A 97.18(8) . . ?
N4A Zn1A N3A 97.47(8) . . ?
N2A Zn1A N3A 79.54(6) . . ?
N7A Zn1A N1A 94.99(8) . . ?
N4A Zn1A N1A 97.89(8) . . ?
N2A Zn1A N1A 74.13(7) . . ?
N3A Zn1A N1A 153.06(7) . . ?
N7B Zn1B N4B 117.87(11) . . ?
N7B Zn1B N2B 129.63(10) . . ?
N4B Zn1B N2B 112.31(10) . . ?
N7B Zn1B N3B 97.21(9) . . ?
N4B Zn1B N3B 97.79(10) . . ?
N2B Zn1B N3B 79.75(7) . . ?
N7B Zn1B N1B 94.90(9) . . ?
N4B Zn1B N1B 97.72(10) . . ?
N2B Zn1B N1B 73.93(7) . . ?
N3B Zn1B N1B 152.98(7) . . ?
C5A N1A C1A 117.5(2) . . ?
C5A N1A Zn1A 129.95(17) . . ?
C1A N1A Zn1A 112.37(14) . . ?
C6A N2A C13A 122.83(17) . . ?
C6A N2A Zn1A 121.66(14) . . ?
C13A N2A Zn1A 115.45(13) . . ?
C16A N3A C14A 112.3(3) . . ?
C16A N3A C15A 110.6(3) . . ?
C14A N3A C15A 109.1(2) . . ?
C16A N3A C14C 61.4(3) . . ?
C14A N3A C14C 53.1(3) . . ?
C15A N3A C14C 141.1(3) . . ?
C16A N3A C16C 47.5(4) . . ?
C14A N3A C16C 141.8(4) . . ?
C15A N3A C16C 65.5(4) . . ?
C14C N3A C16C 105.7(5) . . ?
C16A N3A C15C 136.7(4) . . ?
C14A N3A C15C 60.9(4) . . ?
C15A N3A C15C 49.1(4) . . ?
C14C N3A C15C 108.0(5) . . ?
C16C N3A C15C 108.8(6) . . ?
C16A N3A Zn1A 110.1(2) . . ?
C14A N3A Zn1A 102.81(16) . . ?
C15A N3A Zn1A 111.67(18) . . ?
C14C N3A Zn1A 106.4(3) . . ?
C16C N3A Zn1A 114.4(4) . . ?
C15C N3A Zn1A 113.0(4) . . ?
N5A N4A Zn1A 127.1(2) . . ?
N6A N5A N4A 176.8(4) . . ?
N8A N7A Zn1A 125.5(2) . . ?
N9A N8A N7A 176.4(3) . . ?
N1A C1A C2A 122.4(2) . . ?
N1A C1A C6A 115.00(18) . . ?
C2A C1A C6A 122.55(19) . . ?
C1A C2A C3A 118.5(2) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C4A C3A C2A 119.6(2) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C3A C4A C5A 118.5(2) . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A H4A 120.7 . . ?
N1A C5A C4A 123.4(2) . . ?
N1A C5A H5A 118.3 . . ?
C4A C5A H5A 118.3 . . ?
N2A C6A C1A 116.41(18) . . ?
N2A C6A C7A 124.59(19) . . ?
C1A C6A C7A 118.98(17) . . ?
C12A C7A C8A 119.1(2) . . ?
C12A C7A C6A 120.09(18) . . ?
C8A C7A C6A 120.80(19) . . ?
C7A C8A C9A 119.8(2) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C10A C9A C8A 120.6(3) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 120.2(2) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A C12A 120.2(2) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C7A C12A C11A 120.1(2) . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
N2A C13A C14A 107.7(2) . . ?
N2A C13A C14C 105.6(3) . . ?
C14A C13A C14C 50.5(3) . . ?
N2A C13A H13A 110.2 . . ?
C14A C13A H13A 110.2 . . ?
C14C C13A H13A 63.9 . . ?
N2A C13A H13B 110.2 . . ?
C14A C13A H13B 110.2 . . ?
C14C C13A H13B 143.6 . . ?
H13A C13A H13B 108.5 . . ?
N2A C13A H13C 109.9 . . ?
C14A C13A H13C 141.0 . . ?
C14C C13A H13C 108.1 . . ?
H13A C13A H13C 45.9 . . ?
H13B C13A H13C 65.8 . . ?
N2A C13A H13D 110.5 . . ?
C14A C13A H13D 65.3 . . ?
C14C C13A H13D 112.8 . . ?
H13A C13A H13D 138.2 . . ?
H13B C13A H13D 47.3 . . ?
H13C C13A H13D 109.8 . . ?
N3A C14A C13A 110.8(2) . . ?
N3A C14A H13D 141.9 . . ?
C13A C14A H13D 37.6 . . ?
N3A C14A H14A 109.5 . . ?
C13A C14A H14A 109.5 . . ?
H13D C14A H14A 76.9 . . ?
N3A C14A H14B 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H13D C14A H14B 103.4 . . ?
H14A C14A H14B 108.1 . . ?
N3A C15A H15A 109.5 . . ?
N3A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N3A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N3A C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3A C14C C13A 106.8(4) . . ?
N3A C14C H14C 110.4 . . ?
C13A C14C H14C 110.4 . . ?
N3A C14C H14D 110.4 . . ?
C13A C14C H14D 110.4 . . ?
H14C C14C H14D 108.6 . . ?
N3A C15C H15D 109.5 . . ?
N3A C15C H15E 109.5 . . ?
H15D C15C H15E 109.5 . . ?
N3A C15C H15F 109.5 . . ?
H15D C15C H15F 109.5 . . ?
H15E C15C H15F 109.5 . . ?
N3A C16C H16D 109.5 . . ?
N3A C16C H16E 109.5 . . ?
H16D C16C H16E 109.5 . . ?
N3A C16C H16F 109.5 . . ?
H16D C16C H16F 109.5 . . ?
H16E C16C H16F 109.5 . . ?
C5B N1B C1B 117.3(2) . . ?
C5B N1B Zn1B 129.55(17) . . ?
C1B N1B Zn1B 112.88(15) . . ?
C6B N2B C13B 123.57(19) . . ?
C6B N2B Zn1B 121.42(15) . . ?
C13B N2B Zn1B 114.99(14) . . ?
C14D N3B C15D 110.0(7) . . ?
C14D N3B C16B 143.6(4) . . ?
C15D N3B C16B 58.6(5) . . ?
C14D N3B C15B 58.1(4) . . ?
C15D N3B C15B 54.2(5) . . ?
C16B N3B C15B 109.8(3) . . ?
C14D N3B C14B 55.7(4) . . ?
C15D N3B C14B 142.6(5) . . ?
C16B N3B C14B 109.9(3) . . ?
C15B N3B C14B 110.3(3) . . ?
C14D N3B C16D 111.1(7) . . ?
C15D N3B C16D 106.3(7) . . ?
C16B N3B C16D 51.8(5) . . ?
C15B N3B C16D 137.4(5) . . ?
C14B N3B C16D 59.6(5) . . ?
C14D N3B Zn1B 104.0(4) . . ?
C15D N3B Zn1B 113.3(5) . . ?
C16B N3B Zn1B 112.2(2) . . ?
C15B N3B Zn1B 110.4(2) . . ?
C14B N3B Zn1B 104.03(17) . . ?
C16D N3B Zn1B 112.1(5) . . ?
N5B N4B Zn1B 131.0(2) . . ?
N6B N5B N4B 175.9(4) . . ?
N8B N7B Zn1B 125.4(2) . . ?
N9B N8B N7B 175.9(3) . . ?
N1B C1B C2B 122.3(2) . . ?
N1B C1B C6B 114.6(2) . . ?
C2B C1B C6B 123.1(2) . . ?
C3B C2B C1B 119.3(2) . . ?
C3B C2B H2B 120.4 . . ?
C1B C2B H2B 120.4 . . ?
C4B C3B C2B 118.6(3) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C3B C4B C5B 119.4(3) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
N1B C5B C4B 123.2(3) . . ?
N1B C5B H5B 118.4 . . ?
C4B C5B H5B 118.4 . . ?
N2B C6B C1B 116.88(19) . . ?
N2B C6B C7B 124.8(2) . . ?
C1B C6B C7B 118.27(19) . . ?
C12B C7B C8B 119.3(2) . . ?
C12B C7B C6B 120.90(19) . . ?
C8B C7B C6B 119.73(19) . . ?
C9B C8B C7B 119.7(2) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C10B C9B C8B 121.0(2) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 119.5(2) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B C12B 120.5(2) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C11B C12B C7B 119.9(2) . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
N2B C13B C14B 108.7(2) . . ?
N2B C13B C14D 102.1(4) . . ?
C14B C13B C14D 51.6(4) . . ?
N2B C13B H13E 110.0 . . ?
C14B C13B H13E 110.0 . . ?
C14D C13B H13E 147.3 . . ?
N2B C13B H13F 110.0 . . ?
C14B C13B H13F 110.0 . . ?
C14D C13B H13F 64.6 . . ?
H13E C13B H13F 108.3 . . ?
N2B C13B H13G 109.8 . . ?
C14B C13B H13G 90.5 . . ?
C14D C13B H13G 137.1 . . ?
H13E C13B H13G 21.4 . . ?
H13F C13B H13G 125.6 . . ?
N2B C13B H13H 109.2 . . ?
C14B C13B H13H 126.3 . . ?
C14D C13B H13H 84.2 . . ?
H13E C13B H13H 91.0 . . ?
H13F C13B H13H 19.6 . . ?
H13G C13B H13H 110.4 . . ?
N3B C14B C13B 109.9(2) . . ?
N3B C14B H14E 109.7 . . ?
C13B C14B H14E 109.7 . . ?
N3B C14B H14F 109.7 . . ?
C13B C14B H14F 109.7 . . ?
H14E C14B H14F 108.2 . . ?
N3B C15B H15G 109.5 . . ?
N3B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
N3B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
N3B C16B H16G 109.5 . . ?
N3B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
N3B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
N3B C14D C13B 107.9(6) . . ?
N3B C14D H14G 110.1 . . ?
C13B C14D H14G 110.1 . . ?
N3B C14D H14H 110.1 . . ?
C13B C14D H14H 110.1 . . ?
H14G C14D H14H 108.4 . . ?
N3B C15D H15J 109.5 . . ?
N3B C15D H15K 109.5 . . ?
H15J C15D H15K 109.5 . . ?
N3B C15D H15L 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
N3B C16D H16J 109.5 . . ?
N3B C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
N3B C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_dd213
_database_code_depnum_ccdc_archive 'CCDC 1043276'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C29 H28 N5 O Ni S), (Cl O4)'
_chemical_formula_sum            'C29 H28 Cl N5 Ni O5 S'
_chemical_formula_weight         652.78

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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

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

_cell_length_a                   10.5195(6)
_cell_length_b                   12.7921(7)
_cell_length_c                   13.6828(8)
_cell_angle_alpha                62.887(2)
_cell_angle_beta                 68.064(2)
_cell_angle_gamma                87.976(3)
_cell_volume                     1499.82(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    839
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Bruker AXS SADABS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER AXS SMART 1000'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21968
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         30.50
_reflns_number_total             8844
_reflns_number_gt                5885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_computing_structure_refinement  
'SHELXL97, G. M. Sheldrick, Acta Cryst. A, 2008,A64,112-122.'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_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)+(0.0651P)²+0.6597P] 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         8844
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.76159(3) 0.16227(3) 0.09555(2) 0.03958(10) Uani 1 1 d . . .
N1 N 0.7237(2) 0.07060(17) 0.01175(17) 0.0422(4) Uani 1 1 d . . .
N2 N 0.6872(2) 0.28307(16) -0.01802(17) 0.0430(4) Uani 1 1 d . . .
N3 N 0.7739(2) 0.30237(19) 0.13860(19) 0.0508(5) Uani 1 1 d . . .
C1 C 0.6911(2) 0.1416(2) -0.0816(2) 0.0413(5) Uani 1 1 d . . .
C2 C 0.6659(3) 0.1008(2) -0.1512(2) 0.0507(6) Uani 1 1 d . . .
H2 H 0.6444 0.1516 -0.2156 0.061 Uiso 1 1 calc R . .
C3 C 0.6731(3) -0.0169(3) -0.1239(3) 0.0573(7) Uani 1 1 d . . .
H3 H 0.6545 -0.0469 -0.1684 0.069 Uiso 1 1 calc R . .
C4 C 0.7080(3) -0.0888(2) -0.0297(3) 0.0550(6) Uani 1 1 d . . .
H4 H 0.7152 -0.1678 -0.0107 0.066 Uiso 1 1 calc R . .
C5 C 0.7321(3) -0.0428(2) 0.0355(2) 0.0501(6) Uani 1 1 d . . .
H5 H 0.7554 -0.0923 0.0991 0.060 Uiso 1 1 calc R . .
C6 C 0.6805(2) 0.2655(2) -0.1006(2) 0.0403(5) Uani 1 1 d . . .
C7 C 0.6711(3) 0.3591(2) -0.2119(2) 0.0459(6) Uani 1 1 d . . .
C8 C 0.7922(4) 0.4202(3) -0.3112(3) 0.0708(9) Uani 1 1 d . . .
H8 H 0.8773 0.4008 -0.3085 0.085 Uiso 1 1 calc R . .
C9 C 0.7874(5) 0.5108(3) -0.4156(3) 0.0842(11) Uani 1 1 d . . .
H9 H 0.8695 0.5527 -0.4824 0.101 Uiso 1 1 calc R . .
C10 C 0.6640(5) 0.5385(3) -0.4205(3) 0.0771(10) Uani 1 1 d . . .
H10 H 0.6617 0.5991 -0.4909 0.092 Uiso 1 1 calc R . .
C11 C 0.5445(5) 0.4789(3) -0.3242(3) 0.0851(11) Uani 1 1 d . . .
H11 H 0.4601 0.4982 -0.3290 0.102 Uiso 1 1 calc R . .
C12 C 0.5457(4) 0.3885(3) -0.2173(3) 0.0737(9) Uani 1 1 d . . .
H12 H 0.4630 0.3487 -0.1505 0.088 Uiso 1 1 calc R . .
C13 C 0.6767(3) 0.3959(2) -0.0154(3) 0.0570(7) Uani 1 1 d . . .
H13A H 0.5836 0.3947 0.0371 0.068 Uiso 1 1 calc R . .
H13B H 0.6972 0.4611 -0.0952 0.068 Uiso 1 1 calc R . .
C14 C 0.7814(4) 0.4114(3) 0.0308(3) 0.0675(8) Uani 1 1 d . . .
H14A H 0.8742 0.4321 -0.0315 0.081 Uiso 1 1 calc R . .
H14B H 0.7642 0.4764 0.0497 0.081 Uiso 1 1 calc R . .
C15 C 0.9024(4) 0.3162(3) 0.1577(3) 0.0748(9) Uani 1 1 d . . .
H15A H 0.9829 0.3277 0.0883 0.112 Uiso 1 1 calc R . .
H15B H 0.9018 0.2458 0.2266 0.112 Uiso 1 1 calc R . .
H15C H 0.9047 0.3838 0.1704 0.112 Uiso 1 1 calc R . .
C16 C 0.6553(4) 0.2856(3) 0.2468(3) 0.0702(8) Uani 1 1 d . . .
H16A H 0.6618 0.3527 0.2595 0.105 Uiso 1 1 calc R . .
H16B H 0.6557 0.2144 0.3146 0.105 Uiso 1 1 calc R . .
H16C H 0.5706 0.2786 0.2373 0.105 Uiso 1 1 calc R . .
N4 N 0.8069(2) 0.02642(18) 0.22935(17) 0.0440(5) Uani 1 1 d . . .
O1 O 0.56125(17) 0.07195(15) 0.23283(14) 0.0459(4) Uani 1 1 d . . .
C17 C 0.9314(3) 0.0144(3) 0.2318(2) 0.0582(7) Uani 1 1 d . . .
H17 H 1.0085 0.0647 0.1639 0.070 Uiso 1 1 calc R . .
C18 C 0.9518(3) -0.0696(3) 0.3308(3) 0.0633(8) Uani 1 1 d . . .
H18 H 1.0408 -0.0753 0.3293 0.076 Uiso 1 1 calc R . .
C19 C 0.8394(3) -0.1441(2) 0.4308(2) 0.0568(7) Uani 1 1 d . . .
H19 H 0.8506 -0.2010 0.4986 0.068 Uiso 1 1 calc R . .
C20 C 0.7080(3) -0.1336(2) 0.4300(2) 0.0482(6) Uani 1 1 d . . .
H20 H 0.6297 -0.1829 0.4974 0.058 Uiso 1 1 calc R . .
C21 C 0.6957(2) -0.0487(2) 0.32734(19) 0.0392(5) Uani 1 1 d . . .
C22 C 0.5611(2) -0.02458(19) 0.31494(19) 0.0379(5) Uani 1 1 d . . .
C23 C 0.4316(2) -0.1112(2) 0.39728(19) 0.0400(5) Uani 1 1 d . . .
C24 C 0.4304(3) -0.2318(2) 0.4345(2) 0.0490(6) Uani 1 1 d . . .
H24 H 0.5128 -0.2608 0.4123 0.059 Uiso 1 1 calc R . .
C25 C 0.3051(4) -0.3086(3) 0.5050(3) 0.0650(8) Uani 1 1 d . . .
H25 H 0.3036 -0.3894 0.5293 0.078 Uiso 1 1 calc R . .
C26 C 0.1829(3) -0.2671(3) 0.5397(3) 0.0693(9) Uani 1 1 d . . .
H26 H 0.0996 -0.3201 0.5883 0.083 Uiso 1 1 calc R . .
C27 C 0.1833(3) -0.1472(3) 0.5027(3) 0.0636(8) Uani 1 1 d . . .
H27 H 0.1005 -0.1193 0.5265 0.076 Uiso 1 1 calc R . .
C28 C 0.3074(3) -0.0682(3) 0.4299(2) 0.0497(6) Uani 1 1 d . . .
H28 H 0.3078 0.0130 0.4030 0.060 Uiso 1 1 calc R . .
S1 S 1.18311(13) 0.33002(12) -0.24820(9) 0.1264(5) Uani 1 1 d . . .
N5 N 0.9605(2) 0.2182(2) -0.02971(19) 0.0569(6) Uani 1 1 d . . .
C29 C 1.0515(3) 0.2655(2) -0.1204(2) 0.0531(6) Uani 1 1 d . . .
Cl1 Cl 0.22581(7) 0.26173(5) 0.22913(6) 0.05264(17) Uani 1 1 d . . .
O2 O 0.3284(3) 0.2539(4) 0.2739(4) 0.1335(13) Uani 1 1 d . . .
O3 O 0.1449(3) 0.1476(2) 0.2900(3) 0.0984(9) Uani 1 1 d . . .
O4 O 0.1412(3) 0.3416(2) 0.2545(3) 0.1022(10) Uani 1 1 d . . .
O5 O 0.2879(4) 0.3038(3) 0.1065(3) 0.1278(13) 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
Ni1 N2 2.0126(19) . ?
Ni1 N5 2.034(2) . ?
Ni1 N4 2.0717(19) . ?
Ni1 N1 2.109(2) . ?
Ni1 O1 2.1309(16) . ?
Ni1 N3 2.147(2) . ?
N1 C5 1.342(3) . ?
N1 C1 1.350(3) . ?
N2 C6 1.274(3) . ?
N2 C13 1.459(3) . ?
N3 C16 1.464(4) . ?
N3 C14 1.474(4) . ?
N3 C15 1.500(4) . ?
C1 C2 1.379(4) . ?
C1 C6 1.491(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.485(3) . ?
C7 C8 1.374(4) . ?
C7 C12 1.378(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.351(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.347(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.517(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N4 C17 1.324(3) . ?
N4 C21 1.350(3) . ?
O1 C22 1.234(3) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.493(3) . ?
C22 C23 1.475(3) . ?
C23 C24 1.386(3) . ?
C23 C28 1.396(4) . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
S1 C29 1.616(3) . ?
N5 C29 1.136(3) . ?
Cl1 O5 1.383(3) . ?
Cl1 O2 1.408(3) . ?
Cl1 O4 1.409(3) . ?
Cl1 O3 1.414(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N5 92.82(9) . . ?
N2 Ni1 N4 171.28(8) . . ?
N5 Ni1 N4 95.73(9) . . ?
N2 Ni1 N1 78.00(8) . . ?
N5 Ni1 N1 88.72(9) . . ?
N4 Ni1 N1 100.46(8) . . ?
N2 Ni1 O1 94.31(7) . . ?
N5 Ni1 O1 169.55(8) . . ?
N4 Ni1 O1 76.99(7) . . ?
N1 Ni1 O1 85.30(7) . . ?
N2 Ni1 N3 81.91(8) . . ?
N5 Ni1 N3 91.98(10) . . ?
N4 Ni1 N3 99.45(8) . . ?
N1 Ni1 N3 159.91(8) . . ?
O1 Ni1 N3 96.58(8) . . ?
C5 N1 C1 117.9(2) . . ?
C5 N1 Ni1 129.73(17) . . ?
C1 N1 Ni1 112.35(15) . . ?
C6 N2 C13 124.8(2) . . ?
C6 N2 Ni1 117.90(16) . . ?
C13 N2 Ni1 115.63(16) . . ?
C16 N3 C14 112.6(3) . . ?
C16 N3 C15 106.9(2) . . ?
C14 N3 C15 107.2(2) . . ?
C16 N3 Ni1 112.32(18) . . ?
C14 N3 Ni1 104.05(16) . . ?
C15 N3 Ni1 113.9(2) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 C6 114.8(2) . . ?
C2 C1 C6 123.1(2) . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C7 124.7(2) . . ?
N2 C6 C1 114.69(19) . . ?
C7 C6 C1 120.5(2) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 C6 118.4(2) . . ?
C12 C7 C6 122.1(2) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.2(3) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N2 C13 C14 107.1(2) . . ?
N2 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
N3 C14 C13 111.9(2) . . ?
N3 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N4 C21 118.2(2) . . ?
C17 N4 Ni1 126.09(17) . . ?
C21 N4 Ni1 115.36(15) . . ?
C22 O1 Ni1 114.68(15) . . ?
N4 C17 C18 122.9(2) . . ?
N4 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.1(2) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N4 C21 C20 122.0(2) . . ?
N4 C21 C22 113.24(18) . . ?
C20 C21 C22 124.6(2) . . ?
O1 C22 C23 120.4(2) . . ?
O1 C22 C21 117.4(2) . . ?
C23 C22 C21 122.13(19) . . ?
C24 C23 C28 120.1(2) . . ?
C24 C23 C22 121.3(2) . . ?
C28 C23 C22 118.4(2) . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C29 N5 Ni1 160.0(2) . . ?
N5 C29 S1 178.6(3) . . ?
O5 Cl1 O2 109.8(3) . . ?
O5 Cl1 O4 109.8(2) . . ?
O2 Cl1 O4 107.7(2) . . ?
O5 Cl1 O3 112.0(2) . . ?
O2 Cl1 O3 108.1(2) . . ?
O4 Cl1 O3 109.34(17) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.061


