# 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_1
_database_code_depnum_ccdc_archive 'CCDC 987500'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Co(tdzdc)(4,4?-bipy)(H2O)]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Co N4 O5 S'
_chemical_formula_weight         405.25

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'
Co Co 0.3494 0.9721 '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/n

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

_cell_length_a                   11.455(2)
_cell_length_b                   8.5195(17)
_cell_length_c                   16.698(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.81(3)
_cell_angle_gamma                90.00
_cell_volume                     1582.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14941
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7703
_exptl_absorpt_correction_T_max  0.8061
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       ω
_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            13288
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2782
_reflns_number_gt                2559
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+3.3257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2782
_refine_ls_number_parameters     232
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
Co1 Co 0.18527(3) 0.62244(4) 0.16535(2) 0.01619(12) Uani 1 1 d . . .
S2 S 0.34103(11) 1.06700(14) -0.03534(6) 0.0571(3) Uani 1 1 d . . .
N1 N -0.0015(2) 0.6185(3) 0.17385(15) 0.0234(5) Uani 1 1 d . . .
N2 N 0.3760(2) 0.6172(3) 0.16898(15) 0.0245(5) Uani 1 1 d . . .
O1W O 0.17790(19) 0.3862(2) 0.13162(14) 0.0272(5) Uani 1 1 d D . .
O3 O 0.19232(18) 0.8642(2) 0.18589(12) 0.0239(4) Uani 1 1 d . . .
C19 C 0.2366(2) 0.9839(3) 0.16232(16) 0.0179(6) Uani 1 1 d . . .
O4 O 0.27156(17) 1.1032(2) 0.20642(11) 0.0202(4) Uani 1 1 d . . .
O2 O 0.1253(2) 0.6610(2) 0.04096(12) 0.0291(5) Uani 1 1 d . . .
C3 C -0.2460(3) 0.6055(4) 0.17715(18) 0.0269(7) Uani 1 1 d . . .
N4 N 0.3391(3) 1.0878(3) 0.06085(17) 0.0379(7) Uani 1 1 d . . .
O1 O 0.0034(2) 0.8027(3) -0.05617(17) 0.0552(8) Uani 1 1 d . . .
C6 C 0.6240(3) 0.6066(4) 0.17594(18) 0.0263(7) Uani 1 1 d . . .
C7 C 0.2554(3) 0.9909(3) 0.07567(17) 0.0224(6) Uani 1 1 d . . .
C8 C 0.1950(3) 0.9039(4) 0.00436(18) 0.0283(7) Uani 1 1 d . . .
C9 C -0.0396(3) 0.6636(5) 0.2401(2) 0.0369(8) Uani 1 1 d . . .
H9 H 0.0171 0.6998 0.2859 0.044 Uiso 1 1 calc R . .
C10 C 0.0976(3) 0.7811(4) -0.00367(18) 0.0281(7) Uani 1 1 d . . .
N3 N 0.2348(3) 0.9364(4) -0.06193(17) 0.0470(8) Uani 1 1 d . . .
C12 C -0.2051(3) 0.5555(5) 0.1095(2) 0.0362(8) Uani 1 1 d . . .
H12 H -0.2593 0.5152 0.0636 0.043 Uiso 1 1 calc R . .
C13 C -0.1586(3) 0.6592(5) 0.2441(2) 0.0389(9) Uani 1 1 d . . .
H13 H -0.1802 0.6923 0.2916 0.047 Uiso 1 1 calc R . .
C14 C 0.5784(3) 0.6903(6) 0.2313(2) 0.0531(12) Uani 1 1 d . . .
H14 H 0.6301 0.7455 0.2733 0.064 Uiso 1 1 calc R . .
C15 C -0.0854(3) 0.5652(4) 0.1100(2) 0.0330(8) Uani 1 1 d . . .
H15 H -0.0614 0.5328 0.0632 0.040 Uiso 1 1 calc R . .
C16 C 0.4561(3) 0.6934(6) 0.2254(2) 0.0528(12) Uani 1 1 d . . .
H16 H 0.4284 0.7531 0.2637 0.063 Uiso 1 1 calc R . .
C17 C 0.4205(3) 0.5286(6) 0.1179(2) 0.0536(12) Uani 1 1 d . . .
H17 H 0.3670 0.4696 0.0787 0.064 Uiso 1 1 calc R . .
C18 C 0.5411(3) 0.5191(6) 0.1194(2) 0.0583(13) Uani 1 1 d . . .
H18 H 0.5669 0.4538 0.0825 0.070 Uiso 1 1 calc R . .
H1 H 0.115(3) 0.342(5) 0.103(2) 0.070 Uiso 1 1 d D . .
H2 H 0.222(3) 0.317(4) 0.160(2) 0.070 Uiso 1 1 d 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
Co1 O2 2.052(2) . ?
Co1 O4 2.0860(19) 2_545 ?
Co1 O1W 2.087(2) . ?
Co1 O3 2.086(2) . ?
Co1 N2 2.172(2) . ?
Co1 N1 2.178(2) . ?
S2 N4 1.621(3) . ?
S2 N3 1.631(3) . ?
N1 C15 1.333(4) . ?
N1 C9 1.339(4) . ?
N2 C16 1.318(4) . ?
N2 C17 1.328(4) . ?
O3 C19 1.244(3) . ?
C19 O4 1.263(3) . ?
C19 C7 1.514(4) . ?
O4 Co1 2.0860(19) 2 ?
O2 C10 1.261(4) . ?
C3 C13 1.388(4) . ?
C3 C12 1.388(4) . ?
C3 C6 1.485(4) 1_455 ?
N4 C7 1.332(4) . ?
O1 C10 1.231(4) . ?
C6 C14 1.366(5) . ?
C6 C18 1.386(5) . ?
C6 C3 1.485(4) 1_655 ?
C7 C8 1.433(4) . ?
C8 N3 1.323(4) . ?
C8 C10 1.512(4) . ?
C9 C13 1.381(4) . ?
C12 C15 1.373(4) . ?
C14 C16 1.381(5) . ?
C17 C18 1.378(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O4 172.52(8) . 2_545 ?
O2 Co1 O1W 84.21(8) . . ?
O4 Co1 O1W 100.69(8) 2_545 . ?
O2 Co1 O3 89.93(8) . . ?
O4 Co1 O3 85.33(7) 2_545 . ?
O1W Co1 O3 173.84(8) . . ?
O2 Co1 N2 97.06(9) . . ?
O4 Co1 N2 88.81(9) 2_545 . ?
O1W Co1 N2 87.90(9) . . ?
O3 Co1 N2 90.94(9) . . ?
O2 Co1 N1 88.39(9) . . ?
O4 Co1 N1 85.85(9) 2_545 . ?
O1W Co1 N1 91.47(9) . . ?
O3 Co1 N1 90.27(9) . . ?
N2 Co1 N1 174.42(9) . . ?
N4 S2 N3 99.13(15) . . ?
C15 N1 C9 116.3(3) . . ?
C15 N1 Co1 119.01(19) . . ?
C9 N1 Co1 124.7(2) . . ?
C16 N2 C17 115.5(3) . . ?
C16 N2 Co1 122.2(2) . . ?
C17 N2 Co1 122.1(2) . . ?
C19 O3 Co1 139.47(18) . . ?
O3 C19 O4 124.9(3) . . ?
O3 C19 C7 119.8(2) . . ?
O4 C19 C7 115.3(2) . . ?
C19 O4 Co1 128.79(17) . 2 ?
C10 O2 Co1 134.78(19) . . ?
C13 C3 C12 115.9(3) . . ?
C13 C3 C6 122.5(3) . 1_455 ?
C12 C3 C6 121.5(3) . 1_455 ?
C7 N4 S2 107.3(2) . . ?
C14 C6 C18 115.5(3) . . ?
C14 C6 C3 122.6(3) . 1_655 ?
C18 C6 C3 121.9(3) . 1_655 ?
N4 C7 C8 113.1(3) . . ?
N4 C7 C19 118.3(3) . . ?
C8 C7 C19 128.5(3) . . ?
N3 C8 C7 113.1(3) . . ?
N3 C8 C10 117.7(3) . . ?
C7 C8 C10 129.2(3) . . ?
N1 C9 C13 123.5(3) . . ?
O1 C10 O2 126.6(3) . . ?
O1 C10 C8 117.6(3) . . ?
O2 C10 C8 115.6(3) . . ?
C8 N3 S2 107.4(2) . . ?
C15 C12 C3 120.5(3) . . ?
C9 C13 C3 120.1(3) . . ?
C6 C14 C16 120.5(3) . . ?
N1 C15 C12 123.6(3) . . ?
N2 C16 C14 124.2(3) . . ?
N2 C17 C18 123.9(3) . . ?
C17 C18 C6 120.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 987504'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        {[Zn2(tdzdc)2(4,4?-bipy)(H2O)2]?3H2O}n
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 N6 O13 S2 Zn2'
_chemical_formula_weight         721.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   34.618(7)
_cell_length_b                   10.056(2)
_cell_length_c                   7.5334(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.66(3)
_cell_angle_gamma                90.00
_cell_volume                     2577.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11970
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.7

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_T_max  0.7297
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       ω
_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            10843
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         24.97
_reflns_number_total             2266
_reflns_number_gt                2050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+200.1981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2266
_refine_ls_number_parameters     186
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2250
_refine_ls_wR_factor_gt          0.2215
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.138
_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 0.14588(4) 0.73467(12) 0.56660(18) 0.0175(4) Uani 1 1 d . . .
S3 S 0.23578(9) 0.5054(3) 0.6833(4) 0.0305(8) Uani 1 1 d . . .
O3 O 0.1734(3) 0.1735(8) 0.2903(10) 0.0261(19) Uani 1 1 d . . .
O2 O 0.1227(2) 0.4053(8) 0.2417(12) 0.027(2) Uani 1 1 d . . .
O1 O 0.1247(3) 0.6074(8) 0.3581(11) 0.031(2) Uani 1 1 d . . .
O4 O 0.1827(3) 0.1127(8) 0.5788(11) 0.030(2) Uani 1 1 d . . .
N3 N 0.0922(3) 0.8376(10) 0.5418(14) 0.026(2) Uani 1 1 d . . .
N1 N 0.1944(3) 0.5630(10) 0.5663(14) 0.027(2) Uani 1 1 d . . .
N2 N 0.2290(3) 0.3487(10) 0.6367(13) 0.022(2) Uani 1 1 d . . .
C2 C 0.1820(3) 0.1964(11) 0.4568(14) 0.018(2) Uani 1 1 d . . .
C4 C 0.1383(3) 0.4912(11) 0.3486(16) 0.022(3) Uani 1 1 d . . .
C3 C 0.1761(3) 0.4616(11) 0.4789(15) 0.020(2) Uani 1 1 d . . .
C1 C 0.1951(3) 0.3371(11) 0.5192(15) 0.019(2) Uani 1 1 d . . .
C7 C 0.0194(3) 0.9666(13) 0.5094(18) 0.029(3) Uani 1 1 d . . .
C5 C 0.0896(4) 0.9689(13) 0.545(2) 0.043(4) Uani 1 1 d . . .
H5 H 0.1125 1.0187 0.5563 0.051 Uiso 1 1 calc R . .
C6 C 0.0543(4) 1.0350(13) 0.533(2) 0.039(4) Uani 1 1 d . . .
H6 H 0.0541 1.1273 0.5411 0.047 Uiso 1 1 calc R . .
C9 C 0.0593(4) 0.7686(13) 0.518(2) 0.039(3) Uani 1 1 d U . .
H9 H 0.0605 0.6765 0.5098 0.047 Uiso 1 1 calc R . .
C8 C 0.0225(4) 0.8295(14) 0.506(3) 0.049(4) Uani 1 1 d . . .
H8 H 0.0000 0.7773 0.4958 0.059 Uiso 1 1 calc R . .
O2W O 0.0529(5) 0.3837(16) 0.572(2) 0.108(6) Uani 1 1 d . . .
O3W O 0.0000 0.511(2) 0.7500 0.104(8) Uani 1 2 d S . .
O1W O 0.1747(3) 0.8622(9) 0.4277(12) 0.034(2) 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 O3 2.002(8) 6_566 ?
Zn1 O1W 2.031(9) . ?
Zn1 O1 2.054(8) . ?
Zn1 N3 2.105(10) . ?
Zn1 O2 2.181(8) 6_566 ?
Zn1 N1 2.408(10) . ?
S3 N2 1.622(10) . ?
S3 N1 1.644(11) . ?
O3 C2 1.256(13) . ?
O3 Zn1 2.002(8) 6_565 ?
O2 C4 1.235(14) . ?
O2 Zn1 2.181(8) 6_565 ?
O1 C4 1.266(14) . ?
O4 C2 1.243(13) . ?
N3 C9 1.316(16) . ?
N3 C5 1.324(16) . ?
N1 C3 1.311(15) . ?
N2 C1 1.339(14) . ?
C2 C1 1.533(16) . ?
C4 C3 1.514(16) . ?
C3 C1 1.421(16) . ?
C7 C6 1.373(18) . ?
C7 C8 1.384(19) . ?
C7 C7 1.48(2) 5_576 ?
C5 C6 1.379(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C8 1.401(18) . ?
C9 H9 0.9300 . ?
C8 H8 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 O1W 86.5(3) 6_566 . ?
O3 Zn1 O1 168.1(3) 6_566 . ?
O1W Zn1 O1 98.0(4) . . ?
O3 Zn1 N3 97.1(4) 6_566 . ?
O1W Zn1 N3 98.9(4) . . ?
O1 Zn1 N3 93.1(4) . . ?
O3 Zn1 O2 87.7(3) 6_566 6_566 ?
O1W Zn1 O2 172.0(4) . 6_566 ?
O1 Zn1 O2 86.6(4) . 6_566 ?
N3 Zn1 O2 87.3(4) . 6_566 ?
O3 Zn1 N1 96.2(3) 6_566 . ?
O1W Zn1 N1 92.5(4) . . ?
O1 Zn1 N1 72.7(3) . . ?
N3 Zn1 N1 163.0(4) . . ?
O2 Zn1 N1 82.6(3) 6_566 . ?
N2 S3 N1 98.6(5) . . ?
C2 O3 Zn1 138.0(8) . 6_565 ?
C4 O2 Zn1 132.9(8) . 6_565 ?
C4 O1 Zn1 122.3(8) . . ?
C9 N3 C5 117.9(11) . . ?
C9 N3 Zn1 118.7(8) . . ?
C5 N3 Zn1 123.4(9) . . ?
C3 N1 S3 106.7(8) . . ?
C3 N1 Zn1 106.6(8) . . ?
S3 N1 Zn1 142.3(6) . . ?
C1 N2 S3 107.5(8) . . ?
O4 C2 O3 125.7(11) . . ?
O4 C2 C1 115.7(9) . . ?
O3 C2 C1 118.5(10) . . ?
O2 C4 O1 124.1(11) . . ?
O2 C4 C3 120.4(10) . . ?
O1 C4 C3 115.5(10) . . ?
N1 C3 C1 114.6(10) . . ?
N1 C3 C4 116.9(10) . . ?
C1 C3 C4 128.5(10) . . ?
N2 C1 C3 112.3(10) . . ?
N2 C1 C2 117.2(10) . . ?
C3 C1 C2 130.4(9) . . ?
C6 C7 C8 115.6(11) . . ?
C6 C7 C7 122.9(15) . 5_576 ?
C8 C7 C7 121.5(15) . 5_576 ?
N3 C5 C6 122.9(12) . . ?
N3 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 120.9(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N3 C9 C8 122.1(12) . . ?
N3 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C7 C8 C9 120.5(12) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.190
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 987506'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        {[Co(tdzdc)(bpp)(H2O)]?3H2O}n
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Co N4 O8 S'
_chemical_formula_sum            'C17 H20 Co N4 O8 S'
_chemical_formula_weight         499.36

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   14.944(3)
_cell_length_b                   16.940(3)
_cell_length_c                   10.384(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.74(3)
_cell_angle_gamma                90.00
_cell_volume                     2185.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11066
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            scarlet
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       ω
_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            9473
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3858
_reflns_number_gt                3614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_number_reflns         3858
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Co1 Co 1.15467(3) 0.45180(2) 0.67145(3) 0.02659(12) Uani 1 1 d . . .
S2 S 1.23788(8) 0.63993(5) 0.60764(10) 0.0380(2) Uani 1 1 d . . .
O1 O 1.14342(19) 0.49600(14) 0.8530(3) 0.0334(6) Uani 1 1 d . . .
O4 O 1.18543(19) 0.40243(13) 0.5146(3) 0.0316(5) Uani 1 1 d . . .
C3 C 1.2417(3) 0.7552(2) 0.9349(4) 0.0352(8) Uani 1 1 d . . .
C1 C 1.2335(3) 0.69423(19) 0.8189(4) 0.0286(7) Uani 1 1 d . . .
N3 N 0.9910(2) 0.47417(17) 0.4902(3) 0.0315(7) Uani 1 1 d . . .
N4 N 1.1113(2) 0.33816(16) 0.7028(3) 0.0299(6) Uani 1 1 d . . .
N1 N 1.2567(2) 0.71591(17) 0.7175(3) 0.0382(7) Uani 1 1 d . . .
O5 O 1.3241(2) 0.43577(18) 0.8390(3) 0.0533(8) Uani 1 1 d . . .
N2 N 1.1992(2) 0.57671(16) 0.6870(3) 0.0288(6) Uani 1 1 d . . .
C6 C 0.8312(3) 0.5523(2) 0.3531(5) 0.0470(10) Uani 1 1 d . . .
H6 H 0.7954 0.5976 0.3513 0.056 Uiso 1 1 calc R . .
C15 C 0.5172(3) 0.7553(2) -0.2229(4) 0.0359(9) Uani 1 1 d . . .
H15 H 0.4639 0.7507 -0.2031 0.043 Uiso 1 1 calc R . .
O3 O 1.1585(2) 0.79246(17) 0.8941(3) 0.0528(7) Uani 1 1 d . . .
C2 C 1.2018(3) 0.61401(18) 0.8032(4) 0.0240(7) Uani 1 1 d . . .
C7 C 0.7810(3) 0.5009(2) 0.2292(4) 0.0354(8) Uani 1 1 d . . .
O2 O 1.3320(2) 0.76289(15) 1.0574(3) 0.0473(7) Uani 1 1 d . . .
C5 C 0.9339(3) 0.5375(2) 0.4798(4) 0.0391(9) Uani 1 1 d . . .
H5 H 0.9648 0.5731 0.5617 0.047 Uiso 1 1 calc R . .
C8 C 0.8388(3) 0.4344(2) 0.2407(4) 0.0341(8) Uani 1 1 d . . .
H8 H 0.8089 0.3976 0.1607 0.041 Uiso 1 1 calc R . .
C4 C 1.1741(3) 0.56549(19) 0.8983(4) 0.0257(7) Uani 1 1 d . . .
C12 C 0.5696(3) 0.6117(2) -0.1465(4) 0.0402(9) Uani 1 1 d . . .
H12A H 0.5514 0.5707 -0.2225 0.048 Uiso 1 1 calc R . .
H12B H 0.5125 0.6144 -0.1286 0.048 Uiso 1 1 calc R . .
C13 C 0.5784(3) 0.6899(2) -0.2083(4) 0.0342(8) Uani 1 1 d . . .
C10 C 0.6711(3) 0.5181(2) 0.0850(5) 0.0461(10) Uani 1 1 d . . .
H10A H 0.6197 0.5260 0.1131 0.055 Uiso 1 1 calc R . .
H10B H 0.6474 0.4732 0.0153 0.055 Uiso 1 1 calc R . .
C9 C 0.9403(3) 0.4228(2) 0.3703(4) 0.0346(8) Uani 1 1 d . . .
H9 H 0.9765 0.3768 0.3762 0.042 Uiso 1 1 calc R . .
C11 C 0.6744(3) 0.5912(2) 0.0031(4) 0.0446(10) Uani 1 1 d . . .
H11A H 0.6963 0.6358 0.0731 0.054 Uiso 1 1 calc R . .
H11B H 0.7291 0.5837 -0.0187 0.054 Uiso 1 1 calc R . .
C17 C 1.0359(3) 0.3273(2) 0.7331(4) 0.0355(8) Uani 1 1 d . . .
H17 H 0.9940 0.3703 0.7241 0.043 Uiso 1 1 calc R . .
C14 C 0.6538(4) 0.7009(2) -0.2453(5) 0.0473(10) Uani 1 1 d . . .
H14 H 0.6952 0.6586 -0.2404 0.057 Uiso 1 1 calc R . .
C16 C 1.1672(3) 0.2742(2) 0.7111(4) 0.0413(10) Uani 1 1 d . . .
H16 H 1.2176 0.2797 0.6859 0.050 Uiso 1 1 calc R . .
O1W O 0.4153(3) 0.5350(2) 0.0914(4) 0.0804(12) Uani 1 1 d . . .
O2W O 0.4440(3) 0.3072(2) 0.8569(4) 0.0935(13) Uani 1 1 d . . .
O3W O 0.4999(3) 0.6795(2) 0.0869(4) 0.0866(12) 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
Co1 O4 2.097(2) . ?
Co1 N4 2.113(3) . ?
Co1 O1 2.120(2) . ?
Co1 N3 2.134(3) . ?
Co1 O5 2.149(3) . ?
Co1 N2 2.197(3) . ?
S2 N1 1.638(3) . ?
S2 N2 1.640(3) . ?
O1 C4 1.256(4) . ?
O4 C4 1.247(4) 2_564 ?
C3 O3 1.241(4) . ?
C3 O2 1.245(4) . ?
C3 C1 1.538(5) . ?
C1 N1 1.330(4) . ?
C1 C2 1.418(5) . ?
N3 C5 1.337(5) . ?
N3 C9 1.355(5) . ?
N4 C17 1.340(4) . ?
N4 C16 1.342(4) . ?
N2 C2 1.343(4) . ?
C6 C7 1.380(5) . ?
C6 C5 1.380(6) . ?
C15 C17 1.384(5) 3_454 ?
C15 C13 1.391(5) . ?
C2 C4 1.508(4) . ?
C7 C8 1.385(5) . ?
C7 C10 1.514(5) . ?
C8 C9 1.372(5) . ?
C4 O4 1.247(4) 2_565 ?
C12 C13 1.509(5) . ?
C12 C11 1.511(5) . ?
C13 C14 1.390(5) . ?
C10 C11 1.519(5) . ?
C17 C15 1.384(5) 3_546 ?
C14 C16 1.374(5) 3_454 ?
C16 C14 1.374(5) 3_546 ?

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
O4 Co1 N4 88.56(10) . . ?
O4 Co1 O1 172.56(10) . . ?
N4 Co1 O1 90.11(10) . . ?
O4 Co1 N3 91.38(11) . . ?
N4 Co1 N3 89.91(11) . . ?
O1 Co1 N3 95.94(10) . . ?
O4 Co1 O5 84.85(11) . . ?
N4 Co1 O5 94.84(11) . . ?
O1 Co1 O5 87.97(12) . . ?
N3 Co1 O5 173.85(13) . . ?
O4 Co1 N2 104.66(10) . . ?
N4 Co1 N2 166.46(10) . . ?
O1 Co1 N2 76.40(10) . . ?
N3 Co1 N2 92.63(11) . . ?
O5 Co1 N2 83.65(11) . . ?
N1 S2 N2 97.76(15) . . ?
C4 O1 Co1 118.1(2) . . ?
C4 O4 Co1 127.5(2) 2_564 . ?
O3 C3 O2 127.4(3) . . ?
O3 C3 C1 116.4(3) . . ?
O2 C3 C1 116.1(3) . . ?
N1 C1 C2 113.0(3) . . ?
N1 C1 C3 119.4(3) . . ?
C2 C1 C3 127.6(3) . . ?
C5 N3 C9 115.8(3) . . ?
C5 N3 Co1 125.5(2) . . ?
C9 N3 Co1 118.6(2) . . ?
C17 N4 C16 116.6(3) . . ?
C17 N4 Co1 122.1(2) . . ?
C16 N4 Co1 120.8(2) . . ?
C1 N1 S2 108.4(2) . . ?
C2 N2 S2 107.6(2) . . ?
C2 N2 Co1 112.1(2) . . ?
S2 N2 Co1 140.25(17) . . ?
C7 C6 C5 121.0(3) . . ?
C17 C15 C13 119.8(3) 3_454 . ?
N2 C2 C1 113.3(3) . . ?
N2 C2 C4 116.7(3) . . ?
C1 C2 C4 130.0(3) . . ?
C6 C7 C8 116.3(3) . . ?
C6 C7 C10 122.1(3) . . ?
C8 C7 C10 121.6(3) . . ?
N3 C5 C6 123.0(3) . . ?
C9 C8 C7 119.9(3) . . ?
O4 C4 O1 126.5(3) 2_565 . ?
O4 C4 C2 117.2(3) 2_565 . ?
O1 C4 C2 116.2(3) . . ?
C13 C12 C11 110.7(3) . . ?
C14 C13 C15 116.6(3) . . ?
C14 C13 C12 120.7(3) . . ?
C15 C13 C12 122.6(3) . . ?
C7 C10 C11 110.9(3) . . ?
N3 C9 C8 124.0(3) . . ?
C12 C11 C10 115.2(3) . . ?
N4 C17 C15 123.3(3) . 3_546 ?
C16 C14 C13 120.1(4) 3_454 . ?
N4 C16 C14 123.5(4) . 3_546 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 987511'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Zn2(tdzdc)2(obpy)(H2O)2]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H6 N3 O6 S Zn'
_chemical_formula_weight         349.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   14.550(3)
_cell_length_b                   10.115(2)
_cell_length_c                   7.4802(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.76(3)
_cell_angle_gamma                90.00
_cell_volume                     1095.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.8

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_T_max  0.6652
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  scx-mini
_diffrn_measurement_method       ω
_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            9108
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1928
_reflns_number_gt                1668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0776P)²+10.7533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1928
_refine_ls_number_parameters     187
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.009
_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 0.24963(6) 0.48273(8) 0.10960(12) 0.0178(3) Uani 1 1 d . . .
S1 S 0.46983(16) 0.2455(2) 0.6817(3) 0.0291(6) Uani 1 1 d . . .
O2 O 0.3143(4) 0.5752(6) 0.3234(7) 0.0258(14) Uani 1 1 d . . .
C1 C 0.3406(5) 0.5502(8) 0.4847(11) 0.0176(17) Uani 1 1 d . . .
C2 C 0.3721(5) 0.4124(8) 0.5367(10) 0.0169(17) Uani 1 1 d . . .
C3 C 0.3279(5) 0.2894(8) 0.5010(10) 0.0164(17) Uani 1 1 d . . .
O3 O 0.2024(4) 0.3405(5) 0.2818(8) 0.0242(13) Uani 1 1 d . . .
O4 O 0.2096(4) 0.1381(6) 0.3979(8) 0.0262(14) Uani 1 1 d . . .
C4 C 0.2393(5) 0.2530(8) 0.3847(10) 0.0182(17) Uani 1 1 d . . .
N2 N 0.3752(5) 0.1869(7) 0.5784(10) 0.0241(16) Uani 1 1 d . . .
O1 O 0.3465(4) 0.6347(6) 0.6058(7) 0.0252(14) Uani 1 1 d . . .
O6 O 0.1188(4) 0.5573(6) 0.1055(9) 0.0293(15) Uani 1 1 d . . .
O1W O 0.3084(5) 0.6200(6) -0.0415(8) 0.0333(16) Uani 1 1 d D . .
N3 N 0.0885(5) 0.6802(6) 0.0733(9) 0.0198(15) Uani 1 1 d . . .
C5 C 0.1375(6) 0.7850(8) 0.1412(11) 0.0212(18) Uani 1 1 d . . .
H5 H 0.1944 0.7723 0.2073 0.025 Uiso 1 1 calc R . .
C7 C 0.0186(5) 0.9330(8) 0.0153(10) 0.0176(17) Uani 1 1 d . . .
C9 C 0.0059(5) 0.6974(8) -0.0224(11) 0.0184(17) Uani 1 1 d . . .
H9 H -0.0275 0.6244 -0.0681 0.022 Uiso 1 1 calc R . .
N1 N 0.4517(5) 0.4013(7) 0.6391(9) 0.0249(16) Uani 1 1 d . . .
C6 C 0.1035(6) 0.9095(8) 0.1127(12) 0.026(2) Uani 1 1 d . . .
H6 H 0.1382 0.9810 0.1598 0.031 Uiso 1 1 calc R . .
C8 C -0.0284(6) 0.8201(8) -0.0522(11) 0.0207(18) Uani 1 1 d . . .
H8 H -0.0852 0.8300 -0.1199 0.025 Uiso 1 1 calc R . .
H1WA H 0.322(6) 0.609(9) -0.149(5) 0.025 Uiso 1 1 d D . .
H1WB H 0.341(5) 0.682(6) 0.009(11) 0.025 Uiso 1 1 d 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 O2 2.004(6) . ?
Zn1 O1W 2.032(6) . ?
Zn1 O4 2.038(5) 4_565 ?
Zn1 O6 2.045(6) . ?
Zn1 O3 2.093(6) . ?
Zn1 N2 2.534(7) 4_565 ?
S1 N2 1.622(8) . ?
S1 N1 1.624(8) . ?
O2 C1 1.255(10) . ?
C1 O1 1.242(10) . ?
C1 C2 1.506(11) . ?
C2 N1 1.328(10) . ?
C2 C3 1.414(11) . ?
C3 N2 1.343(10) . ?
C3 C4 1.526(11) . ?
O3 C4 1.257(9) . ?
O4 C4 1.248(9) . ?
O4 Zn1 2.038(5) 4_566 ?
N2 Zn1 2.534(7) 4_566 ?
O6 N3 1.333(8) . ?
O1W H1WA 0.850(10) . ?
O1W H1WB 0.849(10) . ?
N3 C9 1.347(11) . ?
N3 C5 1.347(10) . ?
C5 C6 1.363(12) . ?
C5 H5 0.9300 . ?
C7 C6 1.391(12) . ?
C7 C8 1.399(11) . ?
C7 C7 1.469(16) 3_575 ?
C9 C8 1.347(11) . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8 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
O2 Zn1 O1W 86.2(2) . . ?
O2 Zn1 O4 167.0(2) . 4_565 ?
O1W Zn1 O4 94.6(2) . 4_565 ?
O2 Zn1 O6 101.6(3) . . ?
O1W Zn1 O6 100.5(3) . . ?
O4 Zn1 O6 90.9(3) 4_565 . ?
O2 Zn1 O3 89.2(2) . . ?
O1W Zn1 O3 174.0(3) . . ?
O4 Zn1 O3 88.9(2) 4_565 . ?
O6 Zn1 O3 84.3(2) . . ?
O2 Zn1 N2 96.0(2) . 4_565 ?
O1W Zn1 N2 93.6(3) . 4_565 ?
O4 Zn1 N2 71.0(2) 4_565 4_565 ?
O6 Zn1 N2 158.0(2) . 4_565 ?
O3 Zn1 N2 82.8(2) . 4_565 ?
N2 S1 N1 98.5(4) . . ?
C1 O2 Zn1 138.3(5) . . ?
O1 C1 O2 123.7(7) . . ?
O1 C1 C2 116.8(7) . . ?
O2 C1 C2 119.4(7) . . ?
N1 C2 C3 112.8(7) . . ?
N1 C2 C1 116.9(7) . . ?
C3 C2 C1 130.1(7) . . ?
N2 C3 C2 113.2(7) . . ?
N2 C3 C4 115.3(7) . . ?
C2 C3 C4 131.4(7) . . ?
C4 O3 Zn1 135.6(5) . . ?
C4 O4 Zn1 123.1(5) . 4_566 ?
O4 C4 O3 125.0(7) . . ?
O4 C4 C3 117.3(7) . . ?
O3 C4 C3 117.7(7) . . ?
C3 N2 S1 107.3(6) . . ?
C3 N2 Zn1 102.7(5) . 4_566 ?
S1 N2 Zn1 142.1(4) . 4_566 ?
N3 O6 Zn1 129.6(5) . . ?
Zn1 O1W H1WA 126(6) . . ?
Zn1 O1W H1WB 120(6) . . ?
H1WA O1W H1WB 110(9) . . ?
O6 N3 C9 118.5(7) . . ?
O6 N3 C5 120.9(7) . . ?
C9 N3 C5 120.6(7) . . ?
N3 C5 C6 119.9(8) . . ?
N3 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C7 C8 115.2(7) . . ?
C6 C7 C7 122.2(9) . 3_575 ?
C8 C7 C7 122.6(9) . 3_575 ?
N3 C9 C8 120.2(7) . . ?
N3 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C2 N1 S1 108.1(6) . . ?
C5 C6 C7 121.9(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?

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
O1W Zn1 O2 C1 -158.4(9) . . . . ?
O4 Zn1 O2 C1 -64.0(15) 4_565 . . . ?
O6 Zn1 O2 C1 101.6(9) . . . . ?
O3 Zn1 O2 C1 17.6(9) . . . . ?
N2 Zn1 O2 C1 -65.1(9) 4_565 . . . ?
Zn1 O2 C1 O1 -150.5(7) . . . . ?
Zn1 O2 C1 C2 33.1(12) . . . . ?
O1 C1 C2 N1 -45.3(10) . . . . ?
O2 C1 C2 N1 131.3(8) . . . . ?
O1 C1 C2 C3 131.3(9) . . . . ?
O2 C1 C2 C3 -52.1(12) . . . . ?
N1 C2 C3 N2 0.3(10) . . . . ?
C1 C2 C3 N2 -176.3(7) . . . . ?
N1 C2 C3 C4 -176.6(7) . . . . ?
C1 C2 C3 C4 6.7(14) . . . . ?
O2 Zn1 O3 C4 -65.7(8) . . . . ?
O1W Zn1 O3 C4 -24(3) . . . . ?
O4 Zn1 O3 C4 101.5(8) 4_565 . . . ?
O6 Zn1 O3 C4 -167.5(8) . . . . ?
N2 Zn1 O3 C4 30.5(7) 4_565 . . . ?
Zn1 O4 C4 O3 -162.8(6) 4_566 . . . ?
Zn1 O4 C4 C3 17.9(9) 4_566 . . . ?
Zn1 O3 C4 O4 -136.8(7) . . . . ?
Zn1 O3 C4 C3 42.5(11) . . . . ?
N2 C3 C4 O4 13.1(10) . . . . ?
C2 C3 C4 O4 -170.0(8) . . . . ?
N2 C3 C4 O3 -166.3(7) . . . . ?
C2 C3 C4 O3 10.6(12) . . . . ?
C2 C3 N2 S1 -1.8(8) . . . . ?
C4 C3 N2 S1 175.7(5) . . . . ?
C2 C3 N2 Zn1 154.7(5) . . . 4_566 ?
C4 C3 N2 Zn1 -27.9(7) . . . 4_566 ?
N1 S1 N2 C3 2.3(6) . . . . ?
N1 S1 N2 Zn1 -138.4(6) . . . 4_566 ?
O2 Zn1 O6 N3 66.6(7) . . . . ?
O1W Zn1 O6 N3 -21.7(7) . . . . ?
O4 Zn1 O6 N3 -116.6(7) 4_565 . . . ?
O3 Zn1 O6 N3 154.6(7) . . . . ?
N2 Zn1 O6 N3 -150.9(6) 4_565 . . . ?
Zn1 O6 N3 C9 141.6(6) . . . . ?
Zn1 O6 N3 C5 -41.1(10) . . . . ?
O6 N3 C5 C6 -177.4(8) . . . . ?
C9 N3 C5 C6 -0.1(12) . . . . ?
O6 N3 C9 C8 177.7(7) . . . . ?
C5 N3 C9 C8 0.3(12) . . . . ?
C3 C2 N1 S1 1.3(8) . . . . ?
C1 C2 N1 S1 178.5(5) . . . . ?
N2 S1 N1 C2 -2.1(6) . . . . ?
N3 C5 C6 C7 0.3(13) . . . . ?
C8 C7 C6 C5 -0.7(12) . . . . ?
C7 C7 C6 C5 179.8(9) 3_575 . . . ?
N3 C9 C8 C7 -0.8(13) . . . . ?
C6 C7 C8 C9 0.9(12) . . . . ?
C7 C7 C8 C9 -179.5(9) 3_575 . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.186
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 987512'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Zn(tdzdc)(tmb)]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H12 N8 O4 S Zn'
_chemical_formula_weight         477.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.772(2)
_cell_length_b                   18.039(4)
_cell_length_c                   18.646(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3623.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.8

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7314
_exptl_absorpt_correction_T_max  0.7719
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  scx-mini
_diffrn_measurement_method       ω
_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            29161
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3189
_reflns_number_gt                2513
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0345P)²+5.1359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3189
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N8 N 1.1919(3) 0.53932(19) 0.37093(19) 0.0307(8) Uani 1 1 d . . .
C15 C 1.0828(4) 0.5408(3) 0.3386(2) 0.0336(10) Uani 1 1 d . . .
H15 H 1.0309 0.5001 0.3322 0.040 Uiso 1 1 calc R . .
N7 N 1.1541(4) 0.6553(2) 0.3357(2) 0.0429(10) Uani 1 1 d . . .
N6 N 1.0586(3) 0.6093(2) 0.31641(18) 0.0342(9) Uani 1 1 d . . .
O1 O -0.0634(3) 1.09297(18) 0.60331(17) 0.0445(8) Uani 1 1 d . . .
C1 C 0.0035(4) 1.0457(3) 0.6346(2) 0.0342(11) Uani 1 1 d . . .
C2 C 0.1291(4) 1.0713(2) 0.6608(2) 0.0298(10) Uani 1 1 d . . .
O2 O -0.0261(3) 0.9812(2) 0.6473(2) 0.0581(10) Uani 1 1 d . . .
Zn1 Zn 0.21801(4) 0.95986(3) 0.42866(3) 0.03180(17) Uani 1 1 d . . .
S1 S 0.28441(12) 1.12311(8) 0.73702(7) 0.0540(4) Uani 1 1 d . . .
N5 N 0.4821(3) 0.79311(19) 0.45109(19) 0.0316(9) Uani 1 1 d . . .
N3 N 0.3328(3) 0.87024(18) 0.42747(19) 0.0312(8) Uani 1 1 d . . .
C13 C 0.7941(4) 0.7628(2) 0.4170(2) 0.0351(11) Uani 1 1 d . . .
H13 H 0.8124 0.8060 0.4421 0.042 Uiso 1 1 calc R . .
O3 O 0.1738(3) 1.00833(17) 0.51981(15) 0.0394(8) Uani 1 1 d . . .
N2 N 0.3419(3) 1.0834(2) 0.6660(2) 0.0438(10) Uani 1 1 d . . .
C3 C 0.2464(4) 1.0576(2) 0.6284(2) 0.0301(10) Uani 1 1 d . . .
C4 C 0.2705(4) 1.0193(2) 0.5579(2) 0.0327(10) Uani 1 1 d . . .
C11 C 0.8545(4) 0.6703(2) 0.3308(2) 0.0347(11) Uani 1 1 d . . .
O4 O 0.3763(3) 1.0017(2) 0.54182(18) 0.0525(9) Uani 1 1 d . . .
N1 N 0.1369(4) 1.1078(2) 0.72238(19) 0.0430(10) Uani 1 1 d . . .
C12 C 0.8788(4) 0.7351(2) 0.3687(2) 0.0369(11) Uani 1 1 d . . .
H12 H 0.9533 0.7600 0.3613 0.044 Uiso 1 1 calc R . .
C16 C 1.2318(4) 0.6107(2) 0.3683(2) 0.0362(11) Uani 1 1 d . . .
H16 H 1.3069 0.6264 0.3878 0.043 Uiso 1 1 calc R . .
C5 C 0.3125(4) 0.8032(2) 0.3971(2) 0.0336(11) Uani 1 1 d . . .
H5 H 0.2429 0.7928 0.3694 0.040 Uiso 1 1 calc R . .
C8 C 0.6819(4) 0.7271(2) 0.4289(2) 0.0322(10) Uani 1 1 d . . .
N4 N 0.3994(3) 0.7543(2) 0.4104(2) 0.0390(10) Uani 1 1 d . . .
C7 C 0.5907(4) 0.7563(3) 0.4832(2) 0.0381(11) Uani 1 1 d . . .
H7A H 0.5622 0.7154 0.5127 0.046 Uiso 1 1 calc R . .
H7B H 0.6329 0.7913 0.5143 0.046 Uiso 1 1 calc R . .
C9 C 0.6569(4) 0.6624(2) 0.3913(3) 0.0389(11) Uani 1 1 d . . .
H9 H 0.5826 0.6374 0.3989 0.047 Uiso 1 1 calc R . .
C6 C 0.4410(4) 0.8613(2) 0.4611(2) 0.0333(11) Uani 1 1 d . . .
H6 H 0.4815 0.8976 0.4877 0.040 Uiso 1 1 calc R . .
C10 C 0.7421(4) 0.6349(3) 0.3424(2) 0.0396(12) Uani 1 1 d . . .
H10 H 0.7236 0.5919 0.3170 0.048 Uiso 1 1 calc R . .
C14 C 0.9483(4) 0.6385(3) 0.2790(2) 0.0464(13) Uani 1 1 d . . .
H14A H 0.9099 0.5990 0.2517 0.056 Uiso 1 1 calc R . .
H14B H 0.9739 0.6769 0.2457 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N8 C15 1.321(5) . ?
N8 C16 1.358(5) . ?
N8 Zn1 2.039(3) 8_755 ?
C15 N6 1.328(5) . ?
N7 C16 1.311(5) . ?
N7 N6 1.370(5) . ?
N6 C14 1.475(5) . ?
O1 C1 1.261(5) . ?
O1 Zn1 2.009(3) 5_576 ?
C1 O2 1.230(5) . ?
C1 C2 1.511(6) . ?
C2 N1 1.326(5) . ?
C2 C3 1.422(6) . ?
Zn1 O3 1.970(3) . ?
Zn1 O1 2.009(3) 5_576 ?
Zn1 N3 2.036(3) . ?
Zn1 N8 2.039(3) 8_765 ?
S1 N2 1.628(4) . ?
S1 N1 1.635(4) . ?
N5 C6 1.320(5) . ?
N5 N4 1.364(5) . ?
N5 C7 1.472(5) . ?
N3 C6 1.333(5) . ?
N3 C5 1.353(5) . ?
C13 C12 1.376(6) . ?
C13 C8 1.388(6) . ?
O3 C4 1.276(5) . ?
N2 C3 1.330(5) . ?
C3 C4 1.507(6) . ?
C4 O4 1.220(5) . ?
C11 C10 1.387(6) . ?
C11 C12 1.390(6) . ?
C11 C14 1.510(6) . ?
C5 N4 1.310(5) . ?
C8 C9 1.387(6) . ?
C8 C7 1.507(6) . ?
C9 C10 1.385(6) . ?

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
C15 N8 C16 104.3(4) . . ?
C15 N8 Zn1 132.8(3) . 8_755 ?
C16 N8 Zn1 122.3(3) . 8_755 ?
N8 C15 N6 109.6(4) . . ?
C16 N7 N6 103.3(4) . . ?
C15 N6 N7 109.6(4) . . ?
C15 N6 C14 129.6(4) . . ?
N7 N6 C14 120.8(4) . . ?
C1 O1 Zn1 106.9(3) . 5_576 ?
O2 C1 O1 125.5(4) . . ?
O2 C1 C2 117.4(4) . . ?
O1 C1 C2 117.0(4) . . ?
N1 C2 C3 113.4(4) . . ?
N1 C2 C1 119.3(4) . . ?
C3 C2 C1 127.2(4) . . ?
O3 Zn1 O1 105.44(13) . 5_576 ?
O3 Zn1 N3 120.58(14) . . ?
O1 Zn1 N3 97.10(14) 5_576 . ?
O3 Zn1 N8 104.99(14) . 8_765 ?
O1 Zn1 N8 124.86(14) 5_576 8_765 ?
N3 Zn1 N8 105.27(14) . 8_765 ?
N2 S1 N1 99.2(2) . . ?
C6 N5 N4 109.8(3) . . ?
C6 N5 C7 129.0(4) . . ?
N4 N5 C7 120.9(3) . . ?
C6 N3 C5 103.3(3) . . ?
C6 N3 Zn1 128.5(3) . . ?
C5 N3 Zn1 128.0(3) . . ?
C12 C13 C8 120.9(4) . . ?
C4 O3 Zn1 110.6(3) . . ?
C3 N2 S1 106.8(3) . . ?
N2 C3 C2 113.7(4) . . ?
N2 C3 C4 119.1(4) . . ?
C2 C3 C4 127.1(4) . . ?
O4 C4 O3 125.8(4) . . ?
O4 C4 C3 119.7(4) . . ?
O3 C4 C3 114.6(4) . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 C14 120.6(4) . . ?
C12 C11 C14 121.2(4) . . ?
C2 N1 S1 106.9(3) . . ?
C13 C12 C11 120.9(4) . . ?
N7 C16 N8 113.3(4) . . ?
N4 C5 N3 114.0(4) . . ?
C9 C8 C13 118.6(4) . . ?
C9 C8 C7 120.5(4) . . ?
C13 C8 C7 120.9(4) . . ?
C5 N4 N5 103.0(3) . . ?
N5 C7 C8 113.7(4) . . ?
C10 C9 C8 120.3(4) . . ?
N5 C6 N3 109.8(4) . . ?
C9 C10 C11 121.1(4) . . ?
N6 C14 C11 111.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.071

