# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1534727'
_audit_update_record             
;
2017-02-25 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 Cl4 N4 Pd'
_chemical_formula_weight         484.48

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   7.35830(10)
_cell_length_b                   29.4166(5)
_cell_length_c                   7.90080(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1710.18(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      28.16

_exptl_crystal_description       Orthorhombic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17080
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         28.18
_reflns_number_total             2076
_reflns_number_gt                1879
_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)+(0.0134P)²+4.7307P] 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         2076
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.280
_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
Pd1 Pd 0.11964(6) 0.7500 0.80760(4) 0.03221(12) Uani 1 2 d S . .
Cl1 Cl 0.1191(2) 0.69444(4) 1.00805(12) 0.0564(3) Uani 1 1 d . . .
Cl2 Cl 0.2419(2) 0.57485(4) 0.78263(16) 0.0606(3) Uani 1 1 d . . .
N1 N 0.1232(7) 0.66093(11) 0.6390(4) 0.0502(10) Uani 1 1 d . . .
N2 N 0.1306(5) 0.70587(9) 0.6121(4) 0.0346(7) Uani 1 1 d . . .
C1 C 0.1125(6) 0.62550(11) 0.5226(4) 0.0340(7) Uani 1 1 d . . .
C6 C 0.0413(6) 0.62953(14) 0.3601(5) 0.0407(9) Uani 1 1 d . . .
C7 C 0.1556(6) 0.72554(12) 0.4669(5) 0.0393(9) Uani 1 1 d . . .
C4 C 0.0870(7) 0.55016(14) 0.3092(6) 0.0489(11) Uani 1 1 d . . .
C2 C 0.1664(5) 0.58223(12) 0.5764(5) 0.0367(8) Uani 1 1 d . . .
C3 C 0.1544(6) 0.54507(13) 0.4712(6) 0.0458(10) Uani 1 1 d . . .
C5 C 0.0314(7) 0.59229(15) 0.2553(6) 0.0458(10) Uani 1 1 d . . .
H2 H 0.121(6) 0.6547(13) 0.737(6) 0.043(12) Uiso 1 1 d . . .
H3 H 0.191(6) 0.5172(15) 0.509(6) 0.054(13) Uiso 1 1 d . . .
H4 H 0.082(6) 0.5249(15) 0.240(6) 0.056(13) Uiso 1 1 d . . .
H5 H -0.006(7) 0.5981(15) 0.149(6) 0.055(14) Uiso 1 1 d . . .
H6 H 0.000(6) 0.6564(14) 0.326(5) 0.040(11) Uiso 1 1 d . . .
H7 H 0.173(6) 0.7095(14) 0.367(5) 0.041(11) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0432(2) 0.0329(2) 0.02060(16) 0.000 -0.00089(16) 0.000
Cl1 0.0939(9) 0.0486(5) 0.0267(4) 0.0095(4) 0.0000(5) 0.0041(6)
Cl2 0.0784(9) 0.0448(5) 0.0586(7) 0.0130(5) -0.0269(6) 0.0010(6)
N1 0.095(3) 0.0297(16) 0.0258(15) 0.0032(12) -0.004(2) 0.0028(18)
N2 0.0494(19) 0.0285(13) 0.0258(13) -0.0001(11) -0.0024(14) 0.0037(14)
C1 0.040(2) 0.0295(16) 0.0328(17) 0.0011(13) 0.0038(16) -0.0002(15)
C6 0.053(3) 0.0363(19) 0.0332(18) 0.0022(15) -0.0010(18) 0.0005(18)
C7 0.061(3) 0.0318(18) 0.0255(16) -0.0008(14) 0.0031(17) 0.0025(17)
C4 0.055(3) 0.038(2) 0.054(2) -0.0122(19) 0.003(2) -0.0073(19)
C2 0.036(2) 0.0329(17) 0.0411(19) 0.0053(15) -0.0021(16) -0.0012(15)
C3 0.045(3) 0.0279(17) 0.065(3) -0.0002(18) 0.001(2) -0.0019(17)
C5 0.053(3) 0.049(2) 0.035(2) -0.0044(18) -0.0010(18) -0.013(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.020(3) . ?
Pd1 N2 2.020(3) 7_575 ?
Pd1 Cl1 2.2759(10) 7_575 ?
Pd1 Cl1 2.2759(10) . ?
Cl2 C2 1.735(4) . ?
N1 N2 1.340(4) . ?
N1 C1 1.392(5) . ?
N2 C7 1.298(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.399(5) . ?
C6 C5 1.375(6) . ?
C7 C7 1.439(7) 7_575 ?
C4 C5 1.373(6) . ?
C4 C3 1.380(6) . ?
C2 C3 1.376(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
N2 Pd1 N2 80.01(16) . 7_575 ?
N2 Pd1 Cl1 173.74(9) . 7_575 ?
N2 Pd1 Cl1 94.05(8) 7_575 7_575 ?
N2 Pd1 Cl1 94.05(8) . . ?
N2 Pd1 Cl1 173.75(9) 7_575 . ?
Cl1 Pd1 Cl1 91.81(5) 7_575 . ?
N2 N1 C1 129.5(3) . . ?
C7 N2 N1 125.9(3) . . ?
C7 N2 Pd1 113.3(2) . . ?
N1 N2 Pd1 120.7(2) . . ?
C6 C1 N1 124.5(3) . . ?
C6 C1 C2 117.7(3) . . ?
N1 C1 C2 117.7(3) . . ?
C5 C6 C1 120.5(4) . . ?
N2 C7 C7 116.5(2) . 7_575 ?
C5 C4 C3 119.5(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 Cl2 119.2(3) . . ?
C1 C2 Cl2 119.3(3) . . ?
C2 C3 C4 119.8(4) . . ?
C4 C5 C6 121.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        28.18
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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 1534728'
_audit_update_record             
;
2017-02-25 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 Cl4 N4 Pt'
_chemical_formula_weight         572.98

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   28.6797(10)
_cell_length_b                   7.9654(3)
_cell_length_c                   7.5874(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1733.31(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    568(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.62

_exptl_crystal_description       Orthorhombic
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    8.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      568(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            12668
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.63
_reflns_number_total             2049
_reflns_number_gt                1991
_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)+(0.0607P)²+30.4498P] 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   0.96(3)
_refine_ls_number_reflns         2049
_refine_ls_number_parameters     106
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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
Pt1 Pt 0.0000 0.06595(4) 0.50326(6) 0.03051(15) Uani 1 2 d S . .
Cl1 Cl 0.05674(8) 0.2666(3) 0.4977(12) 0.0588(7) Uani 1 1 d . . .
Cl2 Cl -0.17921(12) 0.0071(6) 0.6670(6) 0.0689(10) Uani 1 1 d . . .
N1 N -0.0908(3) -0.0995(11) 0.499(3) 0.063(3) Uani 1 1 d . . .
H1A H -0.0993 0.0016 0.4751 0.076 Uiso 1 1 calc R . .
N2 N -0.0446(2) -0.1271(9) 0.519(2) 0.036(2) Uani 1 1 d . . .
C1 C -0.1258(3) -0.2189(10) 0.513(3) 0.0357(19) Uani 1 1 d . . .
C2 C -0.1702(4) -0.1790(14) 0.5517(13) 0.042(3) Uani 1 1 d . . .
C3 C -0.2075(3) -0.2848(15) 0.521(4) 0.051(3) Uani 1 1 d . . .
H3A H -0.2369 -0.2567 0.5626 0.061 Uiso 1 1 calc R . .
C4 C -0.2012(5) -0.4309(16) 0.429(2) 0.062(4) Uani 1 1 d . . .
H4A H -0.2264 -0.5019 0.4075 0.075 Uiso 1 1 calc R . .
C5 C -0.1575(5) -0.4720(19) 0.368(2) 0.063(4) Uani 1 1 d . . .
H5A H -0.1532 -0.5727 0.3082 0.076 Uiso 1 1 calc R . .
C6 C -0.1200(4) -0.3664(17) 0.3946(16) 0.050(3) Uani 1 1 d . . .
H6A H -0.0916 -0.3871 0.3395 0.060 Uiso 1 1 calc R . .
C7 C -0.0247(3) -0.2716(12) 0.5444(18) 0.048(4) Uani 1 1 d . . .
H7A H -0.0418 -0.3693 0.5613 0.071 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0245(2) 0.0216(2) 0.0455(2) 0.0001(4) 0.000 0.000
Cl1 0.0406(11) 0.0281(10) 0.108(2) 0.006(3) 0.004(3) -0.0105(8)
Cl2 0.0438(17) 0.073(2) 0.090(2) -0.039(2) -0.0027(16) 0.0138(16)
N1 0.021(3) 0.030(4) 0.140(10) -0.037(9) 0.010(10) -0.002(3)
N2 0.024(3) 0.026(3) 0.059(7) -0.008(6) -0.008(5) 0.002(3)
C1 0.026(3) 0.030(4) 0.051(6) 0.000(7) 0.004(7) -0.001(3)
C2 0.035(5) 0.041(5) 0.049(7) 0.000(4) 0.000(4) 0.002(4)
C3 0.027(4) 0.058(6) 0.069(10) 0.003(8) 0.004(7) -0.002(4)
C4 0.042(7) 0.055(8) 0.090(10) 0.008(6) -0.019(6) -0.015(5)
C5 0.062(9) 0.048(7) 0.079(9) -0.022(7) -0.021(7) -0.002(6)
C6 0.043(6) 0.052(7) 0.054(7) -0.006(5) 0.000(5) -0.001(5)
C7 0.023(5) 0.028(4) 0.091(14) 0.005(5) 0.003(5) -0.003(3)

_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
Pt1 N2 2.003(8) 3 ?
Pt1 N2 2.003(8) . ?
Pt1 Cl1 2.281(2) . ?
Pt1 Cl1 2.281(2) 3 ?
Cl2 C2 1.740(12) . ?
N1 N2 1.353(11) . ?
N1 C1 1.388(11) . ?
N2 C7 1.299(12) . ?
C1 C2 1.344(14) . ?
C1 C6 1.49(2) . ?
C2 C3 1.381(16) . ?
C3 C4 1.37(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.382(19) . ?
C7 C7 1.415(18) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 N2 79.3(4) 3 . ?
N2 Pt1 Cl1 94.8(2) 3 . ?
N2 Pt1 Cl1 173.7(3) . . ?
N2 Pt1 Cl1 173.7(3) 3 3 ?
N2 Pt1 Cl1 94.8(2) . 3 ?
Cl1 Pt1 Cl1 91.03(13) . 3 ?
N2 N1 C1 126.1(10) . . ?
C7 N2 N1 126.3(8) . . ?
C7 N2 Pt1 114.1(6) . . ?
N1 N2 Pt1 119.6(7) . . ?
C2 C1 N1 122.7(9) . . ?
C2 C1 C6 115.2(11) . . ?
N1 C1 C6 114.4(14) . . ?
C1 C2 C3 123.4(11) . . ?
C1 C2 Cl2 116.8(9) . . ?
C3 C2 Cl2 119.4(10) . . ?
C4 C3 C2 120.3(12) . . ?
C3 C4 C5 119.5(12) . . ?
C4 C5 C6 121.2(13) . . ?
C5 C6 C1 118.7(11) . . ?
N2 C7 C7 116.1(5) . 3 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.120
