# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2266624'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H28 Cl4 N4 O6 Pd2'
_chemical_formula_weight         630.94

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

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   7.1017(2)
_cell_length_b                   7.1017
_cell_length_c                   34.3219(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1499.09(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6869
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      31.02

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.364
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86700
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.312
_diffrn_reflns_theta_max         31.076
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3202
_reflns_number_gt                3042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+11.2261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3202
_refine_ls_number_parameters     120
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_restrained_S_all      1.317
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.67100(14) 0.000000 0.166667 0.01842(15) Uani 1 2 d S T P . .
Pd2 Pd 0.16420(15) 0.000000 0.166667 0.02272(17) Uani 1 2 d S T P . .
Cl1 Cl 0.3224(5) 0.3068(4) 0.12926(8) 0.0462(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0543(5) -0.2128(4) 0.11199(7) 0.0378(5) Uani 1 1 d . . . . .
N1 N 0.7934(15) 0.2495(10) 0.12689(18) 0.0250(14) Uani 1 1 d . . . . .
H1A H 0.709559 0.309564 0.125956 0.030 Uiso 1 1 calc R U . . .
H1B H 0.926717 0.351353 0.133886 0.030 Uiso 1 1 calc R U . . .
N2 N 0.5810(15) -0.1866(11) 0.11745(19) 0.0260(14) Uani 1 1 d . . . . .
H2A H 0.669648 -0.239626 0.113652 0.031 Uiso 1 1 calc R U . . .
H2B H 0.446391 -0.297968 0.120198 0.031 Uiso 1 1 calc R U . . .
C1 C 0.838(2) 0.3233(16) 0.0552(2) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.978345 0.453313 0.059179 0.047 Uiso 1 1 calc R U . . .
H2 H 0.842954 0.260739 0.030336 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7999(15) 0.1598(14) 0.0877(2) 0.0237(17) Uani 1 1 d . . . . .
H3 H 0.920761 0.130369 0.087552 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5908(13) -0.0534(15) 0.0834(2) 0.0243(16) Uani 1 1 d . . . . .
H4 H 0.470017 -0.024386 0.085625 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5630(18) -0.1751(15) 0.0456(2) 0.0306(18) Uani 1 1 d . . . . .
H5 H 0.430810 -0.315479 0.046804 0.037 Uiso 1 1 calc R U . . .
H6 H 0.549226 -0.093816 0.024183 0.037 Uiso 1 1 calc R U . . .
O1 O 0.6743(14) 0.3807(13) 0.0541(3) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.559562 0.275679 0.046966 0.076 Uiso 1 1 calc R U . . .
O2 O 0.7438(12) -0.2060(13) 0.03873(19) 0.0384(16) Uani 1 1 d . . . . .
H8 H 0.721800 -0.319187 0.049125 0.058 Uiso 1 1 calc R U . . .
O3 O 0.2583(18) 0.095(2) 0.0283(3) 0.066(3) Uani 1 1 d D . . . .
H10 H 0.23(3) 0.196(19) 0.0299(5) 0.12(9) Uiso 1 1 d D . . . .
H9 H 0.17(2) -0.001(18) 0.043(4) 0.12(7) 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
Pd1 N2 2.042(6) . ?
Pd1 N2 2.043(6) 4 ?
Pd1 N1 2.054(6) . ?
Pd1 N1 2.054(6) 4 ?
Pd2 Cl1 2.282(2) 4 ?
Pd2 Cl1 2.282(2) . ?
Pd2 Cl2 2.288(2) 4 ?
Pd2 Cl2 2.288(2) . ?
N1 C2 1.497(10) . ?
N2 C3 1.482(11) . ?
C1 O1 1.415(15) . ?
C1 C2 1.533(11) . ?
C2 C3 1.507(13) . ?
C3 C4 1.517(11) . ?
C4 O2 1.426(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N2 178.7(6) . 4 ?
N2 Pd1 N1 82.5(3) . . ?
N2 Pd1 N1 97.5(3) 4 . ?
N2 Pd1 N1 97.5(3) . 4 ?
N2 Pd1 N1 82.5(3) 4 4 ?
N1 Pd1 N1 179.1(5) . 4 ?
Cl1 Pd2 Cl1 178.30(18) 4 . ?
Cl1 Pd2 Cl2 90.68(9) 4 4 ?
Cl1 Pd2 Cl2 89.34(9) . 4 ?
Cl1 Pd2 Cl2 89.34(9) 4 . ?
Cl1 Pd2 Cl2 90.68(9) . . ?
Cl2 Pd2 Cl2 178.77(18) 4 . ?
C2 N1 Pd1 108.6(5) . . ?
C3 N2 Pd1 109.7(5) . . ?
O1 C1 C2 112.1(8) . . ?
N1 C2 C3 106.9(7) . . ?
N1 C2 C1 111.3(7) . . ?
C3 C2 C1 113.7(8) . . ?
N2 C3 C2 105.8(7) . . ?
N2 C3 C4 111.0(7) . . ?
C2 C3 C4 116.0(7) . . ?
O2 C4 C3 111.0(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
Pd1 N1 C2 C3 42.0(8) . . . . ?
Pd1 N1 C2 C1 166.7(7) . . . . ?
O1 C1 C2 N1 -59.3(11) . . . . ?
O1 C1 C2 C3 61.5(10) . . . . ?
Pd1 N2 C3 C2 43.5(8) . . . . ?
Pd1 N2 C3 C4 170.2(6) . . . . ?
N1 C2 C3 N2 -55.9(9) . . . . ?
C1 C2 C3 N2 -179.2(7) . . . . ?
N1 C2 C3 C4 -179.5(7) . . . . ?
C1 C2 C3 C4 57.2(11) . . . . ?
N2 C3 C4 O2 -67.2(10) . . . . ?
C2 C3 C4 O2 53.6(11) . . . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -3.217
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2266625'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H28 Cl4 N4 O6 Pt2'
_chemical_formula_weight         808.32

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   7.0961(5)
_cell_length_b                   7.0961
_cell_length_c                   34.393(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1499.8(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5814
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.59

_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.685
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    14.541
_shelx_estimated_absorpt_T_min   0.298
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22530
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2323
_reflns_number_gt                2250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+16.1672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00066(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 813 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(13)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         2323
_refine_ls_number_parameters     121
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_restrained_S_all      1.333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.67046(13) 0.000000 0.166667 0.01791(16) Uani 1 2 d S T P . .
Pt2 Pt 0.16423(14) 0.000000 0.166667 0.02213(17) Uani 1 2 d S T P . .
Cl1 Cl 0.3230(8) 0.3062(6) 0.12900(11) 0.0430(8) Uani 1 1 d . . . . .
Cl2 Cl 0.0533(8) -0.2141(6) 0.11199(11) 0.0352(8) Uani 1 1 d . . . . .
N1 N 0.797(2) 0.2500(16) 0.1268(3) 0.025(2) Uani 1 1 d . . . . .
H1A H 0.715726 0.313336 0.126067 0.030 Uiso 1 1 calc R U . . .
H1B H 0.931424 0.349623 0.133613 0.030 Uiso 1 1 calc R U . . .
N2 N 0.578(2) -0.1890(16) 0.1173(3) 0.020(2) Uani 1 1 d . . . . .
H2A H 0.664925 -0.243710 0.113569 0.024 Uiso 1 1 calc R U . . .
H2B H 0.442218 -0.299125 0.120067 0.024 Uiso 1 1 calc R U . . .
C1 C 0.837(3) 0.322(3) 0.0550(3) 0.036(3) Uani 1 1 d . . . . .
H1 H 0.977105 0.452128 0.059050 0.043 Uiso 1 1 calc R U . . .
H2 H 0.842875 0.259568 0.030204 0.043 Uiso 1 1 calc R U . . .
C2 C 0.799(2) 0.159(2) 0.0874(4) 0.021(3) Uani 1 1 d . . . . .
H3 H 0.919020 0.127597 0.086832 0.025 Uiso 1 1 calc R U . . .
C3 C 0.590(2) -0.053(2) 0.0832(4) 0.024(3) Uani 1 1 d . . . . .
H4 H 0.469506 -0.022838 0.085041 0.028 Uiso 1 1 calc R U . . .
C4 C 0.564(3) -0.177(2) 0.0459(4) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.430251 -0.316287 0.047217 0.037 Uiso 1 1 calc R U . . .
H6 H 0.550520 -0.096181 0.024252 0.037 Uiso 1 1 calc R U . . .
O1 O 0.674(2) 0.380(2) 0.0534(4) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.570591 0.296401 0.067062 0.073 Uiso 1 1 calc R U . . .
O2 O 0.7417(17) -0.2116(19) 0.0389(3) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.841869 -0.102698 0.028858 0.056 Uiso 1 1 calc R U . . .
O3 O 0.256(3) 0.092(3) 0.0285(4) 0.064(4) Uani 1 1 d D . . . .
H9 H 0.171(4) 0.141(6) 0.0300(4) 0.04(6) Uiso 1 1 d D . . . .
H10 H 0.368(8) 0.192(14) 0.018(2) 0.3(3) 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
Pt1 N2 2.056(10) 4 ?
Pt1 N2 2.056(10) . ?
Pt1 N1 2.059(10) 4 ?
Pt1 N1 2.059(10) . ?
Pt2 Cl1 2.285(4) . ?
Pt2 Cl1 2.285(4) 4 ?
Pt2 Cl2 2.295(3) 4 ?
Pt2 Cl2 2.295(3) . ?
N1 C2 1.507(16) . ?
N2 C3 1.496(16) . ?
C1 O1 1.41(2) . ?
C1 C2 1.531(18) . ?
C2 C3 1.498(19) . ?
C3 C4 1.514(19) . ?
C4 O2 1.425(16) . ?

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 179.3(8) 4 . ?
N2 Pt1 N1 82.6(4) 4 4 ?
N2 Pt1 N1 97.4(4) . 4 ?
N2 Pt1 N1 97.4(4) 4 . ?
N2 Pt1 N1 82.6(4) . . ?
N1 Pt1 N1 179.5(8) 4 . ?
Cl1 Pt2 Cl1 178.0(3) . 4 ?
Cl1 Pt2 Cl2 89.58(14) . 4 ?
Cl1 Pt2 Cl2 90.44(14) 4 4 ?
Cl1 Pt2 Cl2 90.44(14) . . ?
Cl1 Pt2 Cl2 89.58(14) 4 . ?
Cl2 Pt2 Cl2 178.6(3) 4 . ?
C2 N1 Pt1 108.8(7) . . ?
C3 N2 Pt1 109.3(8) . . ?
O1 C1 C2 112.8(12) . . ?
C3 C2 N1 107.4(11) . . ?
C3 C2 C1 113.5(12) . . ?
N1 C2 C1 111.4(10) . . ?
N2 C3 C2 106.3(11) . . ?
N2 C3 C4 109.8(11) . . ?
C2 C3 C4 115.9(11) . . ?
O2 C4 C3 112.4(12) . . ?

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
Pt1 N1 C2 C3 41.1(13) . . . . ?
Pt1 N1 C2 C1 166.0(10) . . . . ?
O1 C1 C2 C3 60.6(17) . . . . ?
O1 C1 C2 N1 -60.7(16) . . . . ?
Pt1 N2 C3 C2 43.4(13) . . . . ?
Pt1 N2 C3 C4 169.4(9) . . . . ?
N1 C2 C3 N2 -55.3(14) . . . . ?
C1 C2 C3 N2 -178.9(11) . . . . ?
N1 C2 C3 C4 -177.6(11) . . . . ?
C1 C2 C3 C4 58.8(17) . . . . ?
N2 C3 C4 O2 -67.1(15) . . . . ?
C2 C3 C4 O2 53.3(16) . . . . ?

_refine_diff_density_max         1.749
_refine_diff_density_min         -3.329
_refine_diff_density_rms         0.243

