# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1498281'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H6 Cl N7 Zn '
_chemical_formula_sum            'C9 H6 Cl N7 Zn'
_chemical_formula_weight         313.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'


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                   11.1871(10)
_cell_length_b                   10.6211(9)
_cell_length_c                   9.5987(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.301(2)
_cell_angle_gamma                90.00
_cell_volume                     1137.30(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2732
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5612
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1986
_reflns_number_gt                1733
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0419P)²+0.5750P] 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         1986
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58121(3) 0.90965(3) 0.77516(3) 0.02452(13) Uani 1 1 d . . .
Cl1 Cl 0.64096(8) 1.10378(8) 0.73399(11) 0.0491(3) Uani 1 1 d . . .
N1 N 0.4025(2) 0.9211(2) 0.7713(3) 0.0287(6) Uani 1 1 d . . .
N2 N 0.2184(2) 0.9605(3) 0.6729(3) 0.0501(8) Uani 1 1 d . . .
N3 N 0.2133(2) 0.9038(2) 0.8000(3) 0.0288(6) Uani 1 1 d . . .
N4 N -0.3465(2) 0.8251(2) 0.9479(2) 0.0259(5) Uani 1 1 d . . .
N5 N -0.4266(2) 0.7718(2) 1.0281(2) 0.0287(6) Uani 1 1 d . . .
N6 N -0.3658(2) 0.7039(3) 1.1212(3) 0.0322(6) Uani 1 1 d . . .
N7 N -0.2469(2) 0.7092(3) 1.1069(3) 0.0362(6) Uani 1 1 d . . .
C1 C 0.3236(2) 0.8810(3) 0.8560(3) 0.0257(6) Uani 1 1 d . . .
H1 H 0.3421 0.8426 0.9420 0.031 Uiso 1 1 calc R . .
C2 C 0.3335(3) 0.9680(4) 0.6616(4) 0.0488(10) Uani 1 1 d . . .
H2 H 0.3658 1.0029 0.5839 0.059 Uiso 1 1 calc R . .
C3 C 0.0995(2) 0.8735(3) 0.8510(3) 0.0278(6) Uani 1 1 d . . .
C4 C 0.0043(2) 0.9535(3) 0.8196(3) 0.0297(7) Uani 1 1 d . . .
H4 H 0.0142 1.0260 0.7672 0.036 Uiso 1 1 calc R . .
C5 C -0.1059(3) 0.9247(3) 0.8671(3) 0.0289(7) Uani 1 1 d . . .
H5 H -0.1709 0.9775 0.8456 0.035 Uiso 1 1 calc R . .
C6 C -0.1202(2) 0.8177(3) 0.9464(3) 0.0288(6) Uani 1 1 d . . .
C7 C -0.0230(3) 0.7386(3) 0.9776(4) 0.0374(8) Uani 1 1 d . . .
H7 H -0.0323 0.6669 1.0314 0.045 Uiso 1 1 calc R . .
C8 C 0.0880(3) 0.7658(3) 0.9290(4) 0.0368(8) Uani 1 1 d . . .
H8 H 0.1530 0.7125 0.9486 0.044 Uiso 1 1 calc R . .
C9 C -0.2369(2) 0.7857(3) 0.9987(3) 0.0276(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.000(2) . ?
Zn1 N4 2.002(2) 1_655 ?
Zn1 N6 2.030(2) 4_675 ?
Zn1 Cl1 2.2122(9) . ?
N1 C1 1.316(4) . ?
N1 C2 1.353(4) . ?
N2 C2 1.302(4) . ?
N2 N3 1.365(4) . ?
N3 C1 1.331(4) . ?
N3 C3 1.434(4) . ?
N4 N5 1.348(3) . ?
N4 C9 1.352(4) . ?
N4 Zn1 2.002(2) 1_455 ?
N5 N6 1.300(3) . ?
N6 N7 1.349(3) . ?
N6 Zn1 2.030(2) 4_476 ?
N7 C9 1.329(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.378(4) . ?
C3 C8 1.378(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(4) . ?
C6 C9 1.474(4) . ?
C7 C8 1.389(4) . ?
C7 H7 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
N1 Zn1 N4 112.56(10) . 1_655 ?
N1 Zn1 N6 111.64(10) . 4_675 ?
N4 Zn1 N6 102.40(10) 1_655 4_675 ?
N1 Zn1 Cl1 104.76(7) . . ?
N4 Zn1 Cl1 117.21(7) 1_655 . ?
N6 Zn1 Cl1 108.36(8) 4_675 . ?
C1 N1 C2 103.3(2) . . ?
C1 N1 Zn1 133.2(2) . . ?
C2 N1 Zn1 123.3(2) . . ?
C2 N2 N3 102.1(3) . . ?
C1 N3 N2 110.0(2) . . ?
C1 N3 C3 129.9(3) . . ?
N2 N3 C3 120.1(2) . . ?
N5 N4 C9 106.7(2) . . ?
N5 N4 Zn1 114.65(17) . 1_455 ?
C9 N4 Zn1 137.45(19) . 1_455 ?
N6 N5 N4 106.8(2) . . ?
N5 N6 N7 112.1(2) . . ?
N5 N6 Zn1 131.57(19) . 4_476 ?
N7 N6 Zn1 116.32(19) . 4_476 ?
C9 N7 N6 104.2(2) . . ?
N1 C1 N3 109.7(3) . . ?
N1 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
N2 C2 N1 115.0(3) . . ?
N2 C2 H2 122.5 . . ?
N1 C2 H2 122.5 . . ?
C4 C3 C8 121.9(3) . . ?
C4 C3 N3 118.5(3) . . ?
C8 C3 N3 119.6(3) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 C9 121.3(3) . . ?
C7 C6 C9 119.1(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C3 C8 C7 118.5(3) . . ?
C3 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N7 C9 N4 110.1(2) . . ?
N7 C9 C6 122.4(3) . . ?
N4 C9 C6 127.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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 1498282'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H6 Cd2 Cl3 N7'
_chemical_formula_sum            'C9 H6 Cd2 Cl3 N7'
_chemical_formula_weight         543.36

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   6.8339(14)
_cell_length_b                   7.4174(15)
_cell_length_c                   14.147(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.38(3)
_cell_angle_gamma                90.00
_cell_volume                     716.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4764
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.29


_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_T_max  0.7419
_exptl_absorpt_process_details   SADABS

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5347
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.29
_reflns_number_total             2887
_reflns_number_gt                2868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0129P)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     SHELXL
_refine_ls_extinction_coef       0.0079(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(16)
_refine_ls_number_reflns         2887
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0131
_refine_ls_wR_factor_ref         0.0307
_refine_ls_wR_factor_gt          0.0307
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.004

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
Cd1 Cd 0.30665(2) 0.87756(2) 0.844126(10) 0.01969(5) Uani 1 1 d . . .
Cd2 Cd -0.16112(2) 1.12313(2) 0.924229(11) 0.02060(5) Uani 1 1 d . . .
Cl1 Cl 0.14819(9) 1.19455(8) 0.83932(5) 0.02872(13) Uani 1 1 d . . .
Cl2 Cl -0.01345(8) 0.77168(9) 0.92448(4) 0.02359(12) Uani 1 1 d . . .
Cl3 Cl -0.36919(9) 0.99553(9) 0.78339(4) 0.02642(13) Uani 1 1 d . . .
N1 N 0.4157(3) 0.5817(2) 0.87819(13) 0.0200(4) Uani 1 1 d . . .
N2 N 0.4139(3) 0.5433(3) 0.97110(13) 0.0192(4) Uani 1 1 d . . .
N3 N 0.5536(3) 0.4312(3) 0.99369(14) 0.0190(4) Uani 1 1 d . . .
N4 N 0.6503(3) 0.3895(3) 0.91579(12) 0.0205(4) Uani 1 1 d . . .
N5 N 0.7857(3) 0.3988(3) 0.46716(14) 0.0286(5) Uani 1 1 d . . .
N6 N 0.9770(4) 0.4136(5) 0.44576(17) 0.0534(9) Uani 1 1 d . . .
N7 N 0.7931(3) 0.3530(3) 0.31537(14) 0.0273(5) Uani 1 1 d . . .
C1 C 0.5619(3) 0.4835(3) 0.84581(15) 0.0181(4) Uani 1 1 d . . .
C2 C 0.6171(4) 0.4708(3) 0.74674(16) 0.0209(5) Uani 1 1 d . . .
C3 C 0.8120(4) 0.4753(4) 0.72461(17) 0.0302(6) Uani 1 1 d . . .
H3 H 0.9075 0.4953 0.7722 0.036 Uiso 1 1 calc R . .
C4 C 0.8668(4) 0.4504(4) 0.63251(19) 0.0355(6) Uani 1 1 d . . .
H4 H 0.9984 0.4522 0.6183 0.043 Uiso 1 1 calc R . .
C5 C 0.7249(4) 0.4231(4) 0.56221(17) 0.0266(5) Uani 1 1 d . . .
C6 C 0.5293(4) 0.4180(5) 0.58232(19) 0.0391(8) Uani 1 1 d . . .
H6 H 0.4345 0.3987 0.5343 0.047 Uiso 1 1 calc R . .
C7 C 0.4754(4) 0.4419(4) 0.67490(18) 0.0325(6) Uani 1 1 d . . .
H7 H 0.3437 0.4385 0.6891 0.039 Uiso 1 1 calc R . .
C8 C 0.9723(4) 0.3856(6) 0.35463(18) 0.0440(7) Uani 1 1 d . . .
H8 H 1.0843 0.3881 0.3195 0.053 Uiso 1 1 calc R . .
C9 C 0.6796(4) 0.3622(5) 0.38876(16) 0.0319(6) Uani 1 1 d . . .
H9 H 0.5446 0.3454 0.3858 0.038 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
Cd1 N7 2.337(2) 2_656 ?
Cd1 N1 2.3612(19) . ?
Cd1 N3 2.480(2) 2_657 ?
Cd1 Cl3 2.5632(8) 1_655 ?
Cd1 Cl1 2.5884(8) . ?
Cd1 Cl2 2.6270(9) . ?
Cd2 N4 2.359(2) 1_465 ?
Cd2 N2 2.396(2) 2_557 ?
Cd2 Cl1 2.5303(9) . ?
Cd2 Cl3 2.5792(9) . ?
Cd2 Cl2 2.6468(9) 2_557 ?
Cd2 Cl2 2.7953(8) . ?
Cl2 Cd2 2.6468(9) 2_547 ?
Cl3 Cd1 2.5631(8) 1_455 ?
N1 C1 1.332(3) . ?
N1 N2 1.346(3) . ?
N2 N3 1.296(3) . ?
N2 Cd2 2.396(2) 2_547 ?
N3 N4 1.344(3) . ?
N3 Cd1 2.480(2) 2_647 ?
N4 C1 1.335(3) . ?
N4 Cd2 2.359(2) 1_645 ?
N5 C9 1.328(3) . ?
N5 N6 1.359(3) . ?
N5 C5 1.435(3) . ?
N6 C8 1.305(3) . ?
N7 C9 1.323(3) . ?
N7 C8 1.345(3) . ?
N7 Cd1 2.337(2) 2_646 ?
C1 C2 1.469(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.391(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(4) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 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
N7 Cd1 N1 101.63(8) 2_656 . ?
N7 Cd1 N3 172.43(7) 2_656 2_657 ?
N1 Cd1 N3 81.61(7) . 2_657 ?
N7 Cd1 Cl3 85.67(6) 2_656 1_655 ?
N1 Cd1 Cl3 96.65(5) . 1_655 ?
N3 Cd1 Cl3 87.17(5) 2_657 1_655 ?
N7 Cd1 Cl1 86.58(6) 2_656 . ?
N1 Cd1 Cl1 167.94(5) . . ?
N3 Cd1 Cl1 91.33(5) 2_657 . ?
Cl3 Cd1 Cl1 92.72(2) 1_655 . ?
N7 Cd1 Cl2 100.35(6) 2_656 . ?
N1 Cd1 Cl2 83.99(5) . . ?
N3 Cd1 Cl2 86.74(5) 2_657 . ?
Cl3 Cd1 Cl2 173.71(2) 1_655 . ?
Cl1 Cd1 Cl2 85.87(2) . . ?
N4 Cd2 N2 80.33(7) 1_465 2_557 ?
N4 Cd2 Cl1 105.42(5) 1_465 . ?
N2 Cd2 Cl1 169.46(5) 2_557 . ?
N4 Cd2 Cl3 89.18(5) 1_465 . ?
N2 Cd2 Cl3 89.90(5) 2_557 . ?
Cl1 Cd2 Cl3 98.90(3) . . ?
N4 Cd2 Cl2 85.37(5) 1_465 2_557 ?
N2 Cd2 Cl2 85.15(5) 2_557 2_557 ?
Cl1 Cd2 Cl2 86.52(3) . 2_557 ?
Cl3 Cd2 Cl2 173.18(2) . 2_557 ?
N4 Cd2 Cl2 167.82(5) 1_465 . ?
N2 Cd2 Cl2 92.18(5) 2_557 . ?
Cl1 Cd2 Cl2 83.52(2) . . ?
Cl3 Cd2 Cl2 81.15(2) . . ?
Cl2 Cd2 Cl2 103.686(19) 2_557 . ?
Cd2 Cl1 Cd1 98.87(2) . . ?
Cd1 Cl2 Cd2 96.83(3) . 2_547 ?
Cd1 Cl2 Cd2 91.59(2) . . ?
Cd2 Cl2 Cd2 122.67(2) 2_547 . ?
Cd1 Cl3 Cd2 108.83(3) 1_455 . ?
C1 N1 N2 104.95(18) . . ?
C1 N1 Cd1 132.25(16) . . ?
N2 N1 Cd1 112.35(13) . . ?
N3 N2 N1 109.85(18) . . ?
N3 N2 Cd2 123.30(14) . 2_547 ?
N1 N2 Cd2 126.01(14) . 2_547 ?
N2 N3 N4 109.12(18) . . ?
N2 N3 Cd1 125.61(15) . 2_647 ?
N4 N3 Cd1 122.55(14) . 2_647 ?
C1 N4 N3 105.37(19) . . ?
C1 N4 Cd2 134.80(15) . 1_645 ?
N3 N4 Cd2 115.91(14) . 1_645 ?
C9 N5 N6 109.1(2) . . ?
C9 N5 C5 129.7(2) . . ?
N6 N5 C5 121.1(2) . . ?
C8 N6 N5 102.9(2) . . ?
C9 N7 C8 102.7(2) . . ?
C9 N7 Cd1 126.61(17) . 2_646 ?
C8 N7 Cd1 127.49(17) . 2_646 ?
N1 C1 N4 110.7(2) . . ?
N1 C1 C2 126.1(2) . . ?
N4 C1 C2 123.2(2) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 120.2(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 N5 118.3(2) . . ?
C6 C5 N5 120.7(2) . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N6 C8 N7 114.9(2) . . ?
N6 C8 H8 122.6 . . ?
N7 C8 H8 122.6 . . ?
N7 C9 N5 110.4(2) . . ?
N7 C9 H9 124.8 . . ?
N5 C9 H9 124.8 . . ?

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
N4 Cd2 Cl1 Cd1 -174.54(5) 1_465 . . . ?
N2 Cd2 Cl1 Cd1 63.4(3) 2_557 . . . ?
Cl3 Cd2 Cl1 Cd1 -82.92(3) . . . . ?
Cl2 Cd2 Cl1 Cd1 101.24(3) 2_557 . . . ?
Cl2 Cd2 Cl1 Cd1 -2.97(2) . . . . ?
N7 Cd1 Cl1 Cd2 103.80(6) 2_656 . . . ?
N1 Cd1 Cl1 Cd2 -29.6(2) . . . . ?
N3 Cd1 Cl1 Cd2 -83.48(5) 2_657 . . . ?
Cl3 Cd1 Cl1 Cd2 -170.71(2) 1_655 . . . ?
Cl2 Cd1 Cl1 Cd2 3.15(2) . . . . ?
N7 Cd1 Cl2 Cd2 148.25(6) 2_656 . . 2_547 ?
N1 Cd1 Cl2 Cd2 47.48(5) . . . 2_547 ?
N3 Cd1 Cl2 Cd2 -34.42(5) 2_657 . . 2_547 ?
Cl3 Cd1 Cl2 Cd2 -48.7(2) 1_655 . . 2_547 ?
Cl1 Cd1 Cl2 Cd2 -125.99(2) . . . 2_547 ?
N7 Cd1 Cl2 Cd2 -88.57(6) 2_656 . . . ?
N1 Cd1 Cl2 Cd2 170.65(5) . . . . ?
N3 Cd1 Cl2 Cd2 88.75(5) 2_657 . . . ?
Cl3 Cd1 Cl2 Cd2 74.4(2) 1_655 . . . ?
Cl1 Cd1 Cl2 Cd2 -2.82(2) . . . . ?
N4 Cd2 Cl2 Cd1 140.8(2) 1_465 . . . ?
N2 Cd2 Cl2 Cd1 -167.46(5) 2_557 . . . ?
Cl1 Cd2 Cl2 Cd1 2.89(2) . . . . ?
Cl3 Cd2 Cl2 Cd1 102.99(3) . . . . ?
Cl2 Cd2 Cl2 Cd1 -81.92(2) 2_557 . . . ?
N4 Cd2 Cl2 Cd2 -120.0(2) 1_465 . . 2_547 ?
N2 Cd2 Cl2 Cd2 -68.30(5) 2_557 . . 2_547 ?
Cl1 Cd2 Cl2 Cd2 102.05(3) . . . 2_547 ?
Cl3 Cd2 Cl2 Cd2 -157.86(3) . . . 2_547 ?
Cl2 Cd2 Cl2 Cd2 17.24(2) 2_557 . . 2_547 ?
N4 Cd2 Cl3 Cd1 -79.63(5) 1_465 . . 1_455 ?
N2 Cd2 Cl3 Cd1 0.70(5) 2_557 . . 1_455 ?
Cl1 Cd2 Cl3 Cd1 174.89(2) . . . 1_455 ?
Cl2 Cd2 Cl3 Cd1 -42.7(2) 2_557 . . 1_455 ?
Cl2 Cd2 Cl3 Cd1 92.93(3) . . . 1_455 ?
N7 Cd1 N1 C1 64.0(2) 2_656 . . . ?
N3 Cd1 N1 C1 -109.0(2) 2_657 . . . ?
Cl3 Cd1 N1 C1 -22.9(2) 1_655 . . . ?
Cl1 Cd1 N1 C1 -163.69(17) . . . . ?
Cl2 Cd1 N1 C1 163.4(2) . . . . ?
N7 Cd1 N1 N2 -157.32(15) 2_656 . . . ?
N3 Cd1 N1 N2 29.63(15) 2_657 . . . ?
Cl3 Cd1 N1 N2 115.75(15) 1_655 . . . ?
Cl1 Cd1 N1 N2 -25.1(4) . . . . ?
Cl2 Cd1 N1 N2 -57.95(15) . . . . ?
C1 N1 N2 N3 1.2(3) . . . . ?
Cd1 N1 N2 N3 -148.34(15) . . . . ?
C1 N1 N2 Cd2 -168.52(15) . . . 2_547 ?
Cd1 N1 N2 Cd2 41.9(2) . . . 2_547 ?
N1 N2 N3 N4 -1.1(3) . . . . ?
Cd2 N2 N3 N4 169.03(15) 2_547 . . . ?
N1 N2 N3 Cd1 160.52(14) . . . 2_647 ?
Cd2 N2 N3 Cd1 -29.4(2) 2_547 . . 2_647 ?
N2 N3 N4 C1 0.4(3) . . . . ?
Cd1 N3 N4 C1 -161.82(14) 2_647 . . . ?
N2 N3 N4 Cd2 -160.64(14) . . . 1_645 ?
Cd1 N3 N4 Cd2 37.1(2) 2_647 . . 1_645 ?
C9 N5 N6 C8 0.4(4) . . . . ?
C5 N5 N6 C8 -179.2(3) . . . . ?
N2 N1 C1 N4 -1.0(3) . . . . ?
Cd1 N1 C1 N4 139.79(17) . . . . ?
N2 N1 C1 C2 176.5(2) . . . . ?
Cd1 N1 C1 C2 -42.7(3) . . . . ?
N3 N4 C1 N1 0.4(3) . . . . ?
Cd2 N4 C1 N1 156.09(17) 1_645 . . . ?
N3 N4 C1 C2 -177.2(2) . . . . ?
Cd2 N4 C1 C2 -21.5(4) 1_645 . . . ?
N1 C1 C2 C3 137.2(3) . . . . ?
N4 C1 C2 C3 -45.6(4) . . . . ?
N1 C1 C2 C7 -47.2(4) . . . . ?
N4 C1 C2 C7 130.0(3) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 175.3(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C3 C4 C5 N5 179.6(3) . . . . ?
C9 N5 C5 C4 176.4(3) . . . . ?
N6 N5 C5 C4 -4.1(4) . . . . ?
C9 N5 C5 C6 -3.2(5) . . . . ?
N6 N5 C5 C6 176.3(3) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
N5 C5 C6 C7 180.0(3) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C1 C2 C7 C6 -175.7(3) . . . . ?
N5 N6 C8 N7 -0.3(4) . . . . ?
C9 N7 C8 N6 0.1(4) . . . . ?
Cd1 N7 C8 N6 160.8(3) 2_646 . . . ?
C8 N7 C9 N5 0.2(4) . . . . ?
Cd1 N7 C9 N5 -160.7(2) 2_646 . . . ?
N6 N5 C9 N7 -0.4(4) . . . . ?
C5 N5 C9 N7 179.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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 1498283'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 N14 O2 Zn'
_chemical_formula_sum            'C18 H16 N14 O2 Zn'
_chemical_formula_weight         525.82

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'
Zn Zn 0.2839 1.4301 '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                   7.4214(5)
_cell_length_b                   7.6426(5)
_cell_length_c                   9.4988(10)
_cell_angle_alpha                99.814(2)
_cell_angle_beta                 97.755(2)
_cell_angle_gamma                110.0910(10)
_cell_volume                     487.55(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2148
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.41


_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7260
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2813
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1716
_reflns_number_gt                1630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0279P)²+0.2742P] 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         1716
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.5000 1.5000 1.5000 0.02058(11) Uani 1 2 d S . .
N1 N 0.4475(2) 1.3456(2) 1.28163(16) 0.0208(3) Uani 1 1 d . . .
N2 N 0.3517(3) 1.3011(2) 1.03933(17) 0.0261(4) Uani 1 1 d . . .
N3 N 0.3220(2) 1.1297(2) 1.07690(16) 0.0197(3) Uani 1 1 d . . .
N4 N -0.2656(2) 0.3916(2) 0.56568(17) 0.0214(3) Uani 1 1 d . . .
N5 N -0.3295(2) 0.2038(2) 0.49966(18) 0.0250(4) Uani 1 1 d . . .
N6 N -0.2043(2) 0.1332(2) 0.55010(18) 0.0259(4) Uani 1 1 d . . .
N7 N -0.0535(2) 0.2711(2) 0.65042(18) 0.0249(4) Uani 1 1 d . . .
O1 O 0.69312(19) 1.73739(18) 1.42808(15) 0.0252(3) Uani 1 1 d . . .
H1 H 0.6938 1.8351 1.4713 0.038 Uiso 1 1 d R . .
H3 H 0.7914 1.7333 1.3925 0.038 Uiso 1 1 d R . .
C1 C 0.3805(3) 1.1605(3) 1.2214(2) 0.0220(4) Uani 1 1 d . . .
H1A H 0.3748 1.0654 1.2720 0.026 Uiso 1 1 calc R . .
C2 C 0.4271(3) 1.4248(3) 1.1655(2) 0.0239(4) Uani 1 1 d . . .
H2 H 0.4639 1.5562 1.1750 0.029 Uiso 1 1 calc R . .
C3 C 0.2277(3) 0.9542(3) 0.96866(19) 0.0198(4) Uani 1 1 d . . .
C4 C 0.1202(3) 0.9546(3) 0.8376(2) 0.0232(4) Uani 1 1 d . . .
H4 H 0.1160 1.0688 0.8187 0.028 Uiso 1 1 calc R . .
C5 C 0.0197(3) 0.7843(3) 0.7358(2) 0.0221(4) Uani 1 1 d . . .
H5 H -0.0521 0.7845 0.6477 0.027 Uiso 1 1 calc R . .
C6 C 0.0235(3) 0.6119(3) 0.7623(2) 0.0205(4) Uani 1 1 d . . .
C7 C 0.1389(3) 0.6157(3) 0.8924(2) 0.0251(4) Uani 1 1 d . . .
H7 H 0.1479 0.5025 0.9099 0.030 Uiso 1 1 calc R . .
C8 C 0.2400(3) 0.7856(3) 0.9955(2) 0.0251(4) Uani 1 1 d . . .
H8 H 0.3159 0.7869 1.0823 0.030 Uiso 1 1 calc R . .
C9 C -0.0963(3) 0.4282(3) 0.6585(2) 0.0197(4) 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 N1 2.1161(15) . ?
Zn1 N1 2.1162(15) 2_688 ?
Zn1 O1 2.1709(13) 2_688 ?
Zn1 O1 2.1709(13) . ?
Zn1 N4 2.2310(15) 1_666 ?
Zn1 N4 2.2310(15) 2_577 ?
N1 C1 1.319(2) . ?
N1 C2 1.361(2) . ?
N2 C2 1.309(2) . ?
N2 N3 1.369(2) . ?
N3 C1 1.336(2) . ?
N3 C3 1.427(2) . ?
N4 C9 1.345(2) . ?
N4 N5 1.350(2) . ?
N4 Zn1 2.2310(15) 1_444 ?
N5 N6 1.303(2) . ?
N6 N7 1.353(2) . ?
N7 C9 1.336(2) . ?
O1 H1 0.7870 . ?
O1 H3 0.8519 . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C3 C8 1.386(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(3) . ?
C6 C9 1.472(3) . ?
C7 C8 1.381(3) . ?
C7 H7 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
N1 Zn1 N1 179.999(1) . 2_688 ?
N1 Zn1 O1 95.13(6) . 2_688 ?
N1 Zn1 O1 84.87(6) 2_688 2_688 ?
N1 Zn1 O1 84.87(6) . . ?
N1 Zn1 O1 95.13(6) 2_688 . ?
O1 Zn1 O1 180.00(7) 2_688 . ?
N1 Zn1 N4 90.58(6) . 1_666 ?
N1 Zn1 N4 89.42(6) 2_688 1_666 ?
O1 Zn1 N4 85.71(5) 2_688 1_666 ?
O1 Zn1 N4 94.29(5) . 1_666 ?
N1 Zn1 N4 89.42(6) . 2_577 ?
N1 Zn1 N4 90.58(6) 2_688 2_577 ?
O1 Zn1 N4 94.29(5) 2_688 2_577 ?
O1 Zn1 N4 85.71(5) . 2_577 ?
N4 Zn1 N4 180.000(1) 1_666 2_577 ?
C1 N1 C2 103.28(15) . . ?
C1 N1 Zn1 132.20(13) . . ?
C2 N1 Zn1 122.43(12) . . ?
C2 N2 N3 102.63(15) . . ?
C1 N3 N2 109.50(15) . . ?
C1 N3 C3 130.13(16) . . ?
N2 N3 C3 120.20(15) . . ?
C9 N4 N5 105.27(15) . . ?
C9 N4 Zn1 145.59(13) . 1_444 ?
N5 N4 Zn1 108.30(11) . 1_444 ?
N6 N5 N4 108.97(15) . . ?
N5 N6 N7 110.18(15) . . ?
C9 N7 N6 104.66(15) . . ?
Zn1 O1 H1 110.3 . . ?
Zn1 O1 H3 123.3 . . ?
H1 O1 H3 120.6 . . ?
N1 C1 N3 110.04(16) . . ?
N1 C1 H1A 125.0 . . ?
N3 C1 H1A 125.0 . . ?
N2 C2 N1 114.54(17) . . ?
N2 C2 H2 122.7 . . ?
N1 C2 H2 122.7 . . ?
C8 C3 C4 120.65(17) . . ?
C8 C3 N3 120.48(16) . . ?
C4 C3 N3 118.86(16) . . ?
C5 C4 C3 119.29(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.23(17) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.51(17) . . ?
C5 C6 C9 121.18(17) . . ?
C7 C6 C9 120.28(17) . . ?
C8 C7 C6 120.72(18) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 119.50(18) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
N7 C9 N4 110.91(16) . . ?
N7 C9 C6 123.25(17) . . ?
N4 C9 C6 125.76(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 N1 C1 -150(23) 2_688 . . . ?
O1 Zn1 N1 C1 -20.71(18) 2_688 . . . ?
O1 Zn1 N1 C1 159.29(18) . . . . ?
N4 Zn1 N1 C1 65.04(17) 1_666 . . . ?
N4 Zn1 N1 C1 -114.96(17) 2_577 . . . ?
N1 Zn1 N1 C2 11(23) 2_688 . . . ?
O1 Zn1 N1 C2 139.95(15) 2_688 . . . ?
O1 Zn1 N1 C2 -40.04(15) . . . . ?
N4 Zn1 N1 C2 -134.30(15) 1_666 . . . ?
N4 Zn1 N1 C2 45.70(15) 2_577 . . . ?
C2 N2 N3 C1 0.1(2) . . . . ?
C2 N2 N3 C3 175.82(16) . . . . ?
C9 N4 N5 N6 -0.3(2) . . . . ?
Zn1 N4 N5 N6 -172.64(12) 1_444 . . . ?
N4 N5 N6 N7 -0.2(2) . . . . ?
N5 N6 N7 C9 0.6(2) . . . . ?
C2 N1 C1 N3 -0.3(2) . . . . ?
Zn1 N1 C1 N3 163.02(13) . . . . ?
N2 N3 C1 N1 0.1(2) . . . . ?
C3 N3 C1 N1 -175.04(17) . . . . ?
N3 N2 C2 N1 -0.3(2) . . . . ?
C1 N1 C2 N2 0.4(2) . . . . ?
Zn1 N1 C2 N2 -165.03(13) . . . . ?
C1 N3 C3 C8 -21.5(3) . . . . ?
N2 N3 C3 C8 163.79(17) . . . . ?
C1 N3 C3 C4 157.21(19) . . . . ?
N2 N3 C3 C4 -17.5(3) . . . . ?
C8 C3 C4 C5 2.3(3) . . . . ?
N3 C3 C4 C5 -176.41(17) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -2.8(3) . . . . ?
C4 C5 C6 C9 175.14(17) . . . . ?
C5 C6 C7 C8 2.9(3) . . . . ?
C9 C6 C7 C8 -175.01(17) . . . . ?
C6 C7 C8 C3 -0.5(3) . . . . ?
C4 C3 C8 C7 -2.1(3) . . . . ?
N3 C3 C8 C7 176.53(17) . . . . ?
N6 N7 C9 N4 -0.8(2) . . . . ?
N6 N7 C9 C6 176.04(17) . . . . ?
N5 N4 C9 N7 0.7(2) . . . . ?
Zn1 N4 C9 N7 167.75(16) 1_444 . . . ?
N5 N4 C9 C6 -176.05(17) . . . . ?
Zn1 N4 C9 C6 -9.0(3) 1_444 . . . ?
C5 C6 C9 N7 156.82(18) . . . . ?
C7 C6 C9 N7 -25.3(3) . . . . ?
C5 C6 C9 N4 -26.8(3) . . . . ?
C7 C6 C9 N4 151.08(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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 1498284'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Cd N14 O2'
_chemical_formula_sum            'C18 H16 Cd N14 O2'
_chemical_formula_weight         572.85

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'
Cd Cd -0.8075 1.2024 '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'

_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                   7.5563(8)
_cell_length_b                   7.7340(8)
_cell_length_c                   9.5778(16)
_cell_angle_alpha                99.045(2)
_cell_angle_beta                 98.024(2)
_cell_angle_gamma                110.369(2)
_cell_volume                     506.66(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3269
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             286
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3816
_diffrn_reflns_av_R_equivalents  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.42
_reflns_number_total             2523
_reflns_number_gt                2498
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0260P)²+0.1771P] 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         2523
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Cd1 Cd 0.5000 1.5000 1.5000 0.02149(6) Uani 1 2 d S . .
N1 N 0.4448(2) 1.33137(18) 1.26702(14) 0.0259(3) Uani 1 1 d . . .
N2 N 0.3427(2) 1.28404(19) 1.02781(15) 0.0293(3) Uani 1 1 d . . .
N3 N 0.31589(19) 1.11657(17) 1.06752(13) 0.0225(2) Uani 1 1 d . . .
N4 N -0.25719(19) 0.38743(18) 0.56979(14) 0.0260(3) Uani 1 1 d . . .
N5 N -0.3211(2) 0.20310(19) 0.50303(16) 0.0300(3) Uani 1 1 d . . .
N6 N -0.1989(2) 0.13219(19) 0.55249(16) 0.0297(3) Uani 1 1 d . . .
N7 N -0.0513(2) 0.26627(19) 0.65379(15) 0.0282(3) Uani 1 1 d . . .
O1W O 0.30150(17) 1.25055(16) 1.58683(14) 0.0313(2) Uani 1 1 d . . .
H1WB H 0.2744 1.1272 1.5509 0.047 Uiso 1 1 d R . .
H1WA H 0.2040 1.2641 1.6269 0.047 Uiso 1 1 d R . .
C1 C 0.3781(2) 1.1480(2) 1.21049(16) 0.0257(3) Uani 1 1 d . . .
H1 H 0.3749 1.0550 1.2621 0.031 Uiso 1 1 calc R . .
C2 C 0.4202(3) 1.4079(2) 1.15110(17) 0.0289(3) Uani 1 1 d . . .
H2 H 0.4555 1.5373 1.1586 0.035 Uiso 1 1 calc R . .
C3 C 0.2223(2) 0.9421(2) 0.96311(15) 0.0220(3) Uani 1 1 d . . .
C4 C 0.1125(2) 0.9408(2) 0.83390(16) 0.0262(3) Uani 1 1 d . . .
H4 H 0.1048 1.0523 0.8144 0.031 Uiso 1 1 calc R . .
C5 C 0.0145(2) 0.7706(2) 0.73442(16) 0.0252(3) Uani 1 1 d . . .
H5 H -0.0586 0.7685 0.6472 0.030 Uiso 1 1 calc R . .
C6 C 0.0238(2) 0.6028(2) 0.76299(16) 0.0222(3) Uani 1 1 d . . .
C7 C 0.1399(2) 0.6082(2) 0.89179(17) 0.0271(3) Uani 1 1 d . . .
H7 H 0.1508 0.4975 0.9105 0.033 Uiso 1 1 calc R . .
C8 C 0.2389(2) 0.7780(2) 0.99209(17) 0.0274(3) Uani 1 1 d . . .
H8 H 0.3157 0.7814 1.0781 0.033 Uiso 1 1 calc R . .
C9 C -0.0924(2) 0.4210(2) 0.66163(16) 0.0220(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
Cd1 N1 2.3023(13) 2_688 ?
Cd1 N1 2.3023(13) . ?
Cd1 O1W 2.3456(12) . ?
Cd1 O1W 2.3456(12) 2_688 ?
Cd1 N4 2.3503(13) 1_666 ?
Cd1 N4 2.3503(13) 2_577 ?
N1 C1 1.320(2) . ?
N1 C2 1.357(2) . ?
N2 C2 1.310(2) . ?
N2 N3 1.3628(18) . ?
N3 C1 1.3384(19) . ?
N3 C3 1.4262(18) . ?
N4 C9 1.3375(19) . ?
N4 N5 1.3500(18) . ?
N4 Cd1 2.3503(13) 1_444 ?
N5 N6 1.300(2) . ?
N6 N7 1.3551(19) . ?
N7 C9 1.331(2) . ?
O1W H1WB 0.9006 . ?
O1W H1WA 0.9060 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C8 1.384(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.385(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(2) . ?
C6 C9 1.471(2) . ?
C7 C8 1.387(2) . ?
C7 H7 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
N1 Cd1 N1 180.000(1) 2_688 . ?
N1 Cd1 O1W 83.62(5) 2_688 . ?
N1 Cd1 O1W 96.38(5) . . ?
N1 Cd1 O1W 96.38(5) 2_688 2_688 ?
N1 Cd1 O1W 83.62(5) . 2_688 ?
O1W Cd1 O1W 180.000(1) . 2_688 ?
N1 Cd1 N4 90.29(5) 2_688 1_666 ?
N1 Cd1 N4 89.71(5) . 1_666 ?
O1W Cd1 N4 84.75(5) . 1_666 ?
O1W Cd1 N4 95.25(5) 2_688 1_666 ?
N1 Cd1 N4 89.71(5) 2_688 2_577 ?
N1 Cd1 N4 90.29(5) . 2_577 ?
O1W Cd1 N4 95.25(5) . 2_577 ?
O1W Cd1 N4 84.75(5) 2_688 2_577 ?
N4 Cd1 N4 180.000(1) 1_666 2_577 ?
C1 N1 C2 103.59(13) . . ?
C1 N1 Cd1 132.07(11) . . ?
C2 N1 Cd1 121.71(10) . . ?
C2 N2 N3 102.71(12) . . ?
C1 N3 N2 109.79(12) . . ?
C1 N3 C3 129.73(13) . . ?
N2 N3 C3 120.37(12) . . ?
C9 N4 N5 105.37(12) . . ?
C9 N4 Cd1 146.11(10) . 1_444 ?
N5 N4 Cd1 107.68(9) . 1_444 ?
N6 N5 N4 108.77(13) . . ?
N5 N6 N7 110.17(13) . . ?
C9 N7 N6 104.49(13) . . ?
Cd1 O1W H1WB 124.5 . . ?
Cd1 O1W H1WA 119.6 . . ?
H1WB O1W H1WA 110.0 . . ?
N1 C1 N3 109.54(13) . . ?
N1 C1 H1 125.2 . . ?
N3 C1 H1 125.2 . . ?
N2 C2 N1 114.37(14) . . ?
N2 C2 H2 122.8 . . ?
N1 C2 H2 122.8 . . ?
C8 C3 C4 121.16(14) . . ?
C8 C3 N3 120.34(13) . . ?
C4 C3 N3 118.49(13) . . ?
C5 C4 C3 118.88(14) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.04(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.11(14) . . ?
C5 C6 C9 120.57(13) . . ?
C7 C6 C9 120.28(14) . . ?
C8 C7 C6 120.29(14) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C3 C8 C7 119.46(14) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
N7 C9 N4 111.19(13) . . ?
N7 C9 C6 124.29(14) . . ?
N4 C9 C6 124.46(13) . . ?

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
N1 Cd1 N1 C1 -66(100) 2_688 . . . ?
O1W Cd1 N1 C1 -19.08(16) . . . . ?
O1W Cd1 N1 C1 160.92(16) 2_688 . . . ?
N4 Cd1 N1 C1 65.61(15) 1_666 . . . ?
N4 Cd1 N1 C1 -114.39(15) 2_577 . . . ?
N1 Cd1 N1 C2 92(100) 2_688 . . . ?
O1W Cd1 N1 C2 139.31(13) . . . . ?
O1W Cd1 N1 C2 -40.69(13) 2_688 . . . ?
N4 Cd1 N1 C2 -136.00(13) 1_666 . . . ?
N4 Cd1 N1 C2 44.00(13) 2_577 . . . ?
C2 N2 N3 C1 -0.09(18) . . . . ?
C2 N2 N3 C3 176.36(14) . . . . ?
C9 N4 N5 N6 -0.47(18) . . . . ?
Cd1 N4 N5 N6 -172.86(11) 1_444 . . . ?
N4 N5 N6 N7 0.37(19) . . . . ?
N5 N6 N7 C9 -0.12(18) . . . . ?
C2 N1 C1 N3 -0.26(18) . . . . ?
Cd1 N1 C1 N3 160.94(11) . . . . ?
N2 N3 C1 N1 0.23(19) . . . . ?
C3 N3 C1 N1 -175.79(15) . . . . ?
N3 N2 C2 N1 -0.1(2) . . . . ?
C1 N1 C2 N2 0.2(2) . . . . ?
Cd1 N1 C2 N2 -163.45(12) . . . . ?
C1 N3 C3 C8 -21.3(2) . . . . ?
N2 N3 C3 C8 163.04(15) . . . . ?
C1 N3 C3 C4 157.58(16) . . . . ?
N2 N3 C3 C4 -18.1(2) . . . . ?
C8 C3 C4 C5 1.6(2) . . . . ?
N3 C3 C4 C5 -177.31(14) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C7 -2.4(2) . . . . ?
C4 C5 C6 C9 175.30(14) . . . . ?
C5 C6 C7 C8 2.3(2) . . . . ?
C9 C6 C7 C8 -175.43(15) . . . . ?
C4 C3 C8 C7 -1.7(2) . . . . ?
N3 C3 C8 C7 177.17(15) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
N6 N7 C9 N4 -0.19(18) . . . . ?
N6 N7 C9 C6 177.19(14) . . . . ?
N5 N4 C9 N7 0.40(18) . . . . ?
Cd1 N4 C9 N7 167.33(15) 1_444 . . . ?
N5 N4 C9 C6 -176.96(14) . . . . ?
Cd1 N4 C9 C6 -10.0(3) 1_444 . . . ?
C5 C6 C9 N7 157.78(16) . . . . ?
C7 C6 C9 N7 -24.5(2) . . . . ?
C5 C6 C9 N4 -25.2(2) . . . . ?
C7 C6 C9 N4 152.51(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.062





