# 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 2022

####################################################################### 
# 
# 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 2123838'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 Cl2 N4 O Pd'
_chemical_formula_weight         549.76

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   9.2645(16)
_cell_length_b                   10.3915(18)
_cell_length_c                   24.989(4)
_cell_angle_alpha                80.629(4)
_cell_angle_beta                 84.019(4)
_cell_angle_gamma                79.944(4)
_cell_volume                     2330.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8400
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44538
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             7882
_reflns_number_gt                6551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+45.8054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7882
_refine_ls_number_parameters     540
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_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
Pd1 Pd 0.29528(9) -0.31990(9) 2.11478(4) 0.0450(2) Uani 1 1 d . . . . .
Pd2 Pd 0.55277(9) 0.36365(9) 1.44275(4) 0.0485(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0860(3) -0.2570(3) 2.07091(13) 0.0550(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1557(3) -0.3389(3) 2.19602(13) 0.0605(8) Uani 1 1 d . . . . .
Cl3 Cl 0.7493(4) 0.3428(4) 1.49203(15) 0.0767(11) Uani 1 1 d . . . . .
Cl4 Cl 0.6684(3) 0.4897(3) 1.37292(13) 0.0591(8) Uani 1 1 d . . . . .
O1 O 0.4223(11) -0.3532(9) 1.8947(4) 0.071(3) Uani 1 1 d . . . . .
O2 O 0.5741(12) -0.0715(9) 1.5990(4) 0.072(3) Uani 1 1 d . . . . .
N1 N 0.4923(8) -0.3752(7) 2.1507(3) 0.0304(17) Uani 1 1 d . . . . .
N2 N 0.4368(8) -0.3024(7) 2.0454(4) 0.0366(19) Uani 1 1 d . . . . .
N3 N 0.4080(10) -0.2848(10) 1.9921(4) 0.051(2) Uani 1 1 d . . . . .
N4 N 0.1760(14) -0.0499(13) 1.7579(4) 0.077(4) Uani 1 1 d . . . . .
N5 N 0.3641(9) 0.3826(7) 1.4044(3) 0.0341(18) Uani 1 1 d . . . . .
N6 N 0.4364(8) 0.2532(8) 1.5002(4) 0.0373(19) Uani 1 1 d . . . . .
N7 N 0.4880(10) 0.1637(9) 1.5447(4) 0.048(2) Uani 1 1 d . . . . .
N8 N 0.7316(15) -0.0849(12) 1.7768(5) 0.078(4) Uani 1 1 d . . . . .
C1 C 0.5079(12) -0.4069(12) 2.2025(4) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.425915 -0.410883 2.227147 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6493(13) -0.4348(13) 2.2207(5) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.662134 -0.465332 2.257310 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7700(15) -0.4172(15) 2.1845(5) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.863488 -0.429184 2.196706 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7496(12) -0.3820(12) 2.1306(5) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.829987 -0.372843 2.105515 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6092(11) -0.3597(11) 2.1132(4) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.5755(11) -0.3250(10) 2.0563(4) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.6970(11) -0.3106(11) 2.0120(4) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.7694(14) -0.4151(13) 1.9877(6) 0.072(4) Uani 1 1 d . . . . .
H8 H 0.741972 -0.498221 1.997289 0.087 Uiso 1 1 calc R U . . .
C9 C 0.8848(16) -0.3950(17) 1.9484(7) 0.086(5) Uani 1 1 d . . . . .
H9 H 0.934733 -0.465115 1.931540 0.104 Uiso 1 1 calc R U . . .
C10 C 0.9243(13) -0.2741(16) 1.9348(6) 0.066(4) Uani 1 1 d . . . . .
H10 H 1.000864 -0.262052 1.908270 0.079 Uiso 1 1 calc R U . . .
C11 C 0.8549(15) -0.1692(17) 1.9591(6) 0.072(4) Uani 1 1 d . . . . .
H11 H 0.885030 -0.087006 1.950334 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7373(14) -0.1889(14) 1.9974(5) 0.065(4) Uani 1 1 d . . . . .
H12 H 0.685436 -0.117802 2.013243 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3152(12) -0.1826(11) 1.9756(5) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.271234 -0.126550 2.000183 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2783(11) -0.1532(10) 1.9213(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.3335(13) -0.2373(12) 1.8814(5) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.2948(14) -0.2030(14) 1.8289(5) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.328834 -0.262193 1.804449 0.074 Uiso 1 1 calc R U . . .
C17 C 0.2067(14) -0.0837(14) 1.8101(5) 0.060(3) Uani 1 1 d . . . . .
C18 C 0.1500(12) -0.0010(10) 1.8500(5) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.088036 0.078123 1.840103 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1853(12) -0.0361(11) 1.9032(5) 0.048(3) Uani 1 1 d . . . . .
H19 H 0.145684 0.020422 1.928128 0.058 Uiso 1 1 calc R U . . .
C20 C 0.267(2) -0.1169(18) 1.7134(6) 0.098(4) Uani 1 1 d D . . . .
H20A H 0.281904 -0.054201 1.680818 0.117 Uiso 1 1 calc R U . . .
H20B H 0.362072 -0.161163 1.725223 0.117 Uiso 1 1 calc R U . . .
C21 C 0.175(3) -0.213(2) 1.7040(9) 0.146(7) Uani 1 1 d D . . . .
H21A H 0.223444 -0.262349 1.675926 0.219 Uiso 1 1 calc R U . . .
H21B H 0.160902 -0.273132 1.736964 0.219 Uiso 1 1 calc R U . . .
H21C H 0.081420 -0.167085 1.692939 0.219 Uiso 1 1 calc R U . . .
C22 C 0.091(2) 0.0775(18) 1.7378(7) 0.098(4) Uani 1 1 d . . . . .
H22A H 0.018444 0.105643 1.766253 0.117 Uiso 1 1 calc R U . . .
H22B H 0.038667 0.068218 1.707254 0.117 Uiso 1 1 calc R U . . .
C23 C 0.189(3) 0.181(2) 1.7200(10) 0.146(7) Uani 1 1 d . . . . .
H23A H 0.130141 0.263676 1.707040 0.219 Uiso 1 1 calc R U . . .
H23B H 0.239256 0.191320 1.750377 0.219 Uiso 1 1 calc R U . . .
H23C H 0.259453 0.153943 1.691452 0.219 Uiso 1 1 calc R U . . .
C24 C 0.3322(15) 0.4518(12) 1.3571(4) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.405487 0.490894 1.335552 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1966(15) 0.4688(14) 1.3383(5) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.180891 0.509679 1.302916 0.074 Uiso 1 1 calc R U . . .
C26 C 0.0836(15) 0.4249(15) 1.3720(6) 0.071(4) Uani 1 1 d . . . . .
H26 H -0.011594 0.443331 1.360946 0.086 Uiso 1 1 calc R U . . .
C27 C 0.1114(14) 0.3531(12) 1.4226(5) 0.058(3) Uani 1 1 d . . . . .
H27 H 0.036914 0.317939 1.445060 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2535(12) 0.3346(10) 1.4391(4) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.2994(11) 0.2574(11) 1.4902(4) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.1935(13) 0.1864(13) 1.5279(4) 0.051(3) Uani 1 1 d . . . . .
C31 C 0.1932(16) 0.0570(16) 1.5280(6) 0.077(4) Uani 1 1 d . . . . .
H31 H 0.261052 0.010294 1.505146 0.093 Uiso 1 1 calc R U . . .
C32 C 0.090(2) -0.0074(19) 1.5626(7) 0.103(6) Uani 1 1 d . . . . .
H32 H 0.090367 -0.097315 1.563486 0.124 Uiso 1 1 calc R U . . .
C33 C -0.0116(17) 0.063(2) 1.5951(6) 0.085(5) Uani 1 1 d . . . . .
H33 H -0.079425 0.021057 1.618464 0.102 Uiso 1 1 calc R U . . .
C34 C -0.0133(18) 0.191(2) 1.5933(6) 0.097(6) Uani 1 1 d . . . . .
H34 H -0.085775 0.238801 1.614044 0.117 Uiso 1 1 calc R U . . .
C35 C 0.0935(16) 0.2557(17) 1.5602(5) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.094970 0.344728 1.560663 0.092 Uiso 1 1 calc R U . . .
C36 C 0.5264(13) 0.2142(12) 1.5824(4) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.520503 0.305411 1.578951 0.058 Uiso 1 1 calc R U . . .
C37 C 0.5792(12) 0.1323(10) 1.6307(4) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.6047(12) -0.0055(11) 1.6375(5) 0.046(3) Uani 1 1 d . . . . .
C39 C 0.6551(14) -0.0761(11) 1.6852(5) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.669550 -0.167839 1.689118 0.065 Uiso 1 1 calc R U . . .
C40 C 0.6858(14) -0.0160(12) 1.7283(5) 0.054(3) Uani 1 1 d . . . . .
C41 C 0.6608(15) 0.1224(11) 1.7206(5) 0.060(3) Uani 1 1 d . . . . .
H41 H 0.677376 0.167008 1.748191 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6125(15) 0.1925(13) 1.6729(5) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.601256 0.284258 1.668397 0.075 Uiso 1 1 calc R U . . .
C43 C 0.742(2) -0.0180(19) 1.8232(7) 0.100(4) Uani 1 1 d . . . . .
H43A H 0.773627 0.066457 1.810058 0.121 Uiso 1 1 calc R U . . .
H43B H 0.815647 -0.070957 1.846030 0.121 Uiso 1 1 calc R U . . .
C44 C 0.598(3) 0.004(2) 1.8568(10) 0.153(7) Uani 1 1 d . . . . .
H44A H 0.609440 0.048159 1.886718 0.229 Uiso 1 1 calc R U . . .
H44B H 0.524877 0.058174 1.834647 0.229 Uiso 1 1 calc R U . . .
H44C H 0.566883 -0.079190 1.870606 0.229 Uiso 1 1 calc R U . . .
C45 C 0.712(2) -0.2366(18) 1.7915(7) 0.100(4) Uani 1 1 d D . . . .
H45A H 0.681122 -0.261222 1.829499 0.121 Uiso 1 1 calc R U . . .
H45B H 0.647975 -0.262149 1.768288 0.121 Uiso 1 1 calc R U . . .
C46 C 0.868(2) -0.285(2) 1.7782(10) 0.153(7) Uani 1 1 d D . . . .
H46A H 0.885605 -0.379724 1.784156 0.229 Uiso 1 1 calc R U . . .
H46B H 0.894667 -0.253678 1.740712 0.229 Uiso 1 1 calc R U . . .
H46C H 0.927285 -0.252766 1.800947 0.229 Uiso 1 1 calc R U . . .
HO1 H 0.450(13) -0.358(12) 1.927(5) 0.06(4) Uiso 1 1 d . . . . .
HO2 H 0.545690 -0.011910 1.572880 0.24(14) Uiso 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
Pd1 N2 2.065(8) . ?
Pd1 N1 2.067(8) . ?
Pd1 Cl1 2.270(3) . ?
Pd1 Cl2 2.290(3) . ?
Pd2 N6 2.028(9) . ?
Pd2 N5 2.044(8) . ?
Pd2 Cl3 2.263(3) . ?
Pd2 Cl4 2.294(3) . ?
O1 C15 1.348(14) . ?
O1 HO1 0.87(12) . ?
O2 C38 1.348(13) . ?
O2 HO2 0.851(10) . ?
N1 C1 1.299(13) . ?
N1 C5 1.370(13) . ?
N2 C6 1.314(12) . ?
N2 N3 1.363(12) . ?
N3 C13 1.285(14) . ?
N4 C17 1.341(16) . ?
N4 C22 1.459(19) . ?
N4 C20 1.512(19) . ?
N5 C24 1.313(13) . ?
N5 C28 1.379(13) . ?
N6 C29 1.310(13) . ?
N6 N7 1.396(12) . ?
N7 C36 1.260(14) . ?
N8 C40 1.369(16) . ?
N8 C43 1.467(19) . ?
N8 C45 1.60(2) . ?
C1 C2 1.399(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.461(14) . ?
C6 C7 1.504(14) . ?
C7 C12 1.363(16) . ?
C7 C8 1.368(16) . ?
C8 C9 1.394(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.404(15) . ?
C13 H13 0.9300 . ?
C14 C19 1.402(14) . ?
C14 C15 1.430(15) . ?
C15 C16 1.370(17) . ?
C16 C17 1.401(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.424(16) . ?
C18 C19 1.376(15) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.485(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.51(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.360(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.455(15) . ?
C29 C30 1.493(15) . ?
C30 C31 1.345(19) . ?
C30 C35 1.353(18) . ?
C31 C32 1.406(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.32(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.437(14) . ?
C36 H36 0.9300 . ?
C37 C42 1.396(16) . ?
C37 C38 1.395(14) . ?
C38 C39 1.374(16) . ?
C39 C40 1.406(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(16) . ?
C41 C42 1.366(16) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.51(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.468(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 81.3(3) . . ?
N2 Pd1 Cl1 95.5(2) . . ?
N1 Pd1 Cl1 176.9(2) . . ?
N2 Pd1 Cl2 174.9(2) . . ?
N1 Pd1 Cl2 93.8(2) . . ?
Cl1 Pd1 Cl2 89.33(11) . . ?
N6 Pd2 N5 80.7(3) . . ?
N6 Pd2 Cl3 95.2(2) . . ?
N5 Pd2 Cl3 175.0(2) . . ?
N6 Pd2 Cl4 175.0(2) . . ?
N5 Pd2 Cl4 94.3(2) . . ?
Cl3 Pd2 Cl4 89.74(12) . . ?
C15 O1 HO1 110(8) . . ?
C38 O2 HO2 105.2(9) . . ?
C1 N1 C5 122.3(9) . . ?
C1 N1 Pd1 126.2(7) . . ?
C5 N1 Pd1 111.1(6) . . ?
C6 N2 N3 117.4(9) . . ?
C6 N2 Pd1 112.5(7) . . ?
N3 N2 Pd1 129.8(6) . . ?
C13 N3 N2 116.6(10) . . ?
C17 N4 C22 122.2(12) . . ?
C17 N4 C20 121.4(12) . . ?
C22 N4 C20 113.4(12) . . ?
C24 N5 C28 119.2(10) . . ?
C24 N5 Pd2 128.1(8) . . ?
C28 N5 Pd2 111.5(7) . . ?
C29 N6 N7 117.0(9) . . ?
C29 N6 Pd2 114.5(7) . . ?
N7 N6 Pd2 128.1(6) . . ?
C36 N7 N6 115.5(10) . . ?
C40 N8 C43 121.6(13) . . ?
C40 N8 C45 118.5(11) . . ?
C43 N8 C45 115.5(12) . . ?
N1 C1 C2 119.4(10) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 120.0(11) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 118.9(12) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.9(12) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.2(10) . . ?
N1 C5 C6 116.3(9) . . ?
C4 C5 C6 124.4(10) . . ?
N2 C6 C5 118.2(9) . . ?
N2 C6 C7 121.4(9) . . ?
C5 C6 C7 120.3(9) . . ?
C12 C7 C8 120.1(11) . . ?
C12 C7 C6 117.6(10) . . ?
C8 C7 C6 122.3(10) . . ?
C7 C8 C9 119.0(13) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.2(14) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.6(13) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 118.0(14) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C7 C12 C11 121.1(13) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N3 C13 C14 121.8(11) . . ?
N3 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C19 C14 C13 120.8(10) . . ?
C19 C14 C15 116.0(10) . . ?
C13 C14 C15 123.2(10) . . ?
O1 C15 C16 118.5(11) . . ?
O1 C15 C14 120.8(11) . . ?
C16 C15 C14 120.6(11) . . ?
C15 C16 C17 123.5(12) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
N4 C17 C16 122.3(12) . . ?
N4 C17 C18 122.0(12) . . ?
C16 C17 C18 115.7(11) . . ?
C19 C18 C17 121.1(10) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 122.9(10) . . ?
C18 C19 H19 118.5 . . ?
C14 C19 H19 118.5 . . ?
C21 C20 N4 102.4(16) . . ?
C21 C20 H20A 111.3 . . ?
N4 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
N4 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 111.2(17) . . ?
N4 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 122.8(12) . . ?
N5 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 119.1(12) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 119.8(12) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 118.4(12) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N5 C28 C27 120.2(10) . . ?
N5 C28 C29 115.4(9) . . ?
C27 C28 C29 124.3(10) . . ?
N6 C29 C28 116.5(10) . . ?
N6 C29 C30 123.2(10) . . ?
C28 C29 C30 120.3(9) . . ?
C31 C30 C35 120.5(13) . . ?
C31 C30 C29 120.6(11) . . ?
C35 C30 C29 118.8(12) . . ?
C30 C31 C32 119.8(15) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.5(17) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.1(15) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.0(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 119.0(17) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
N7 C36 C37 120.7(11) . . ?
N7 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C42 C37 C38 117.3(10) . . ?
C42 C37 C36 118.9(10) . . ?
C38 C37 C36 123.7(10) . . ?
O2 C38 C39 119.0(11) . . ?
O2 C38 C37 121.1(11) . . ?
C39 C38 C37 119.8(11) . . ?
C38 C39 C40 123.1(11) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
N8 C40 C41 120.0(12) . . ?
N8 C40 C39 123.8(11) . . ?
C41 C40 C39 116.2(11) . . ?
C42 C41 C40 120.7(12) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 122.8(12) . . ?
C41 C42 H42 118.6 . . ?
C37 C42 H42 118.6 . . ?
N8 C43 C44 112.2(17) . . ?
N8 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
N8 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N8 93.6(16) . . ?
C46 C45 H45A 113.0 . . ?
N8 C45 H45A 113.0 . . ?
C46 C45 H45B 113.0 . . ?
N8 C45 H45B 113.0 . . ?
H45A C45 H45B 110.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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
C6 N2 N3 C13 -130.1(10) . . . . ?
Pd1 N2 N3 C13 57.6(13) . . . . ?
C29 N6 N7 C36 -117.0(11) . . . . ?
Pd2 N6 N7 C36 71.1(12) . . . . ?
C5 N1 C1 C2 -4.3(17) . . . . ?
Pd1 N1 C1 C2 -176.3(9) . . . . ?
N1 C1 C2 C3 6(2) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C1 N1 C5 C4 1.9(16) . . . . ?
Pd1 N1 C5 C4 174.9(9) . . . . ?
C1 N1 C5 C6 179.5(10) . . . . ?
Pd1 N1 C5 C6 -7.4(11) . . . . ?
C3 C4 C5 N1 -0.8(18) . . . . ?
C3 C4 C5 C6 -178.3(12) . . . . ?
N3 N2 C6 C5 -172.8(9) . . . . ?
Pd1 N2 C6 C5 0.8(12) . . . . ?
N3 N2 C6 C7 9.6(14) . . . . ?
Pd1 N2 C6 C7 -176.7(8) . . . . ?
N1 C5 C6 N2 4.6(14) . . . . ?
C4 C5 C6 N2 -177.9(11) . . . . ?
N1 C5 C6 C7 -177.8(9) . . . . ?
C4 C5 C6 C7 -0.3(17) . . . . ?
N2 C6 C7 C12 88.0(14) . . . . ?
C5 C6 C7 C12 -89.5(14) . . . . ?
N2 C6 C7 C8 -94.1(15) . . . . ?
C5 C6 C7 C8 88.4(15) . . . . ?
C12 C7 C8 C9 0(2) . . . . ?
C6 C7 C8 C9 -177.4(13) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C8 C7 C12 C11 -2(2) . . . . ?
C6 C7 C12 C11 175.9(12) . . . . ?
C10 C11 C12 C7 3(2) . . . . ?
N2 N3 C13 C14 179.1(9) . . . . ?
N3 C13 C14 C19 -175.2(11) . . . . ?
N3 C13 C14 C15 3.7(17) . . . . ?
C19 C14 C15 O1 -179.1(11) . . . . ?
C13 C14 C15 O1 1.9(18) . . . . ?
C19 C14 C15 C16 -0.5(17) . . . . ?
C13 C14 C15 C16 -179.4(11) . . . . ?
O1 C15 C16 C17 -178.1(12) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C22 N4 C17 C16 -176.6(15) . . . . ?
C20 N4 C17 C16 -18(2) . . . . ?
C22 N4 C17 C18 4(2) . . . . ?
C20 N4 C17 C18 162.9(14) . . . . ?
C15 C16 C17 N4 176.8(13) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
N4 C17 C18 C19 -178.6(13) . . . . ?
C16 C17 C18 C19 2.2(18) . . . . ?
C17 C18 C19 C14 0.3(19) . . . . ?
C13 C14 C19 C18 177.8(11) . . . . ?
C15 C14 C19 C18 -1.2(17) . . . . ?
C17 N4 C20 C21 100.2(18) . . . . ?
C22 N4 C20 C21 -99.3(18) . . . . ?
C17 N4 C22 C23 88(2) . . . . ?
C20 N4 C22 C23 -72.2(19) . . . . ?
C28 N5 C24 C25 -6.1(18) . . . . ?
Pd2 N5 C24 C25 -172.6(10) . . . . ?
N5 C24 C25 C26 7(2) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C24 N5 C28 C27 3.7(16) . . . . ?
Pd2 N5 C28 C27 172.2(9) . . . . ?
C24 N5 C28 C29 179.1(10) . . . . ?
Pd2 N5 C28 C29 -12.3(11) . . . . ?
C26 C27 C28 N5 -2.7(18) . . . . ?
C26 C27 C28 C29 -177.7(12) . . . . ?
N7 N6 C29 C28 -170.4(9) . . . . ?
Pd2 N6 C29 C28 2.7(12) . . . . ?
N7 N6 C29 C30 8.7(15) . . . . ?
Pd2 N6 C29 C30 -178.3(9) . . . . ?
N5 C28 C29 N6 6.7(15) . . . . ?
C27 C28 C29 N6 -178.1(11) . . . . ?
N5 C28 C29 C30 -172.4(10) . . . . ?
C27 C28 C29 C30 2.9(18) . . . . ?
N6 C29 C30 C31 -81.2(16) . . . . ?
C28 C29 C30 C31 97.8(15) . . . . ?
N6 C29 C30 C35 101.8(14) . . . . ?
C28 C29 C30 C35 -79.2(15) . . . . ?
C35 C30 C31 C32 -1(2) . . . . ?
C29 C30 C31 C32 -178.2(13) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C35 -3(3) . . . . ?
C31 C30 C35 C34 -1(2) . . . . ?
C29 C30 C35 C34 175.8(12) . . . . ?
C33 C34 C35 C30 4(2) . . . . ?
N6 N7 C36 C37 179.0(9) . . . . ?
N7 C36 C37 C42 -176.3(12) . . . . ?
N7 C36 C37 C38 6.1(18) . . . . ?
C42 C37 C38 O2 179.3(11) . . . . ?
C36 C37 C38 O2 -3.1(18) . . . . ?
C42 C37 C38 C39 2.5(17) . . . . ?
C36 C37 C38 C39 -179.9(11) . . . . ?
O2 C38 C39 C40 -178.1(11) . . . . ?
C37 C38 C39 C40 -1.2(19) . . . . ?
C43 N8 C40 C41 6(2) . . . . ?
C45 N8 C40 C41 161.6(14) . . . . ?
C43 N8 C40 C39 -171.1(14) . . . . ?
C45 N8 C40 C39 -16(2) . . . . ?
C38 C39 C40 N8 177.9(13) . . . . ?
C38 C39 C40 C41 0.6(19) . . . . ?
N8 C40 C41 C42 -178.8(14) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C37 3(2) . . . . ?
C38 C37 C42 C41 -3(2) . . . . ?
C36 C37 C42 C41 178.9(13) . . . . ?
C40 N8 C43 C44 86(2) . . . . ?
C45 N8 C43 C44 -71(2) . . . . ?
C40 N8 C45 C46 103.1(16) . . . . ?
C43 N8 C45 C46 -99.9(18) . . . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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 2123839'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 Cl N4 O Pt'
_chemical_formula_weight         601.99

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   8.3273(7)
_cell_length_b                   10.4097(8)
_cell_length_c                   13.1711(11)
_cell_angle_alpha                76.354(3)
_cell_angle_beta                 79.382(3)
_cell_angle_gamma                79.593(3)
_cell_volume                     1079.20(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.647
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30484
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4191
_reflns_number_gt                3850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+4.4724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4191
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_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 0.42811(3) 0.59556(3) 0.31150(2) 0.03054(12) Uani 1 1 d . . . . .
Cl1 Cl 0.1410(3) 0.6405(3) 0.3298(3) 0.0670(7) Uani 1 1 d . . . . .
N1 N 0.4303(7) 0.4132(6) 0.4072(5) 0.0291(12) Uani 1 1 d . . . . .
O1 O 0.4102(7) 0.7849(5) 0.2336(5) 0.0452(14) Uani 1 1 d . . . . .
N3 N 0.7728(7) 0.4440(6) 0.2852(6) 0.0371(15) Uani 1 1 d . . . . .
N2 N 0.6703(8) 0.5660(6) 0.2710(5) 0.0356(14) Uani 1 1 d . . . . .
C1 C 0.2917(10) 0.3850(9) 0.4769(7) 0.0424(19) Uani 1 1 d . . . . .
H1 H 0.198718 0.449647 0.474455 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2802(10) 0.2680(9) 0.5503(7) 0.0437(19) Uani 1 1 d . . . . .
H2 H 0.181503 0.253450 0.594546 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4171(11) 0.1733(9) 0.5570(7) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.414264 0.093879 0.607227 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5587(10) 0.1976(8) 0.4881(6) 0.0401(18) Uani 1 1 d . . . . .
H4 H 0.652295 0.133543 0.491149 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5637(9) 0.3182(7) 0.4132(6) 0.0289(14) Uani 1 1 d . . . . .
C6 C 0.7240(9) 0.3373(8) 0.3454(6) 0.0334(16) Uani 1 1 d . . . . .
C7 C 0.8565(9) 0.2183(8) 0.3449(6) 0.0351(16) Uani 1 1 d . . . . .
C8 C 0.8397(12) 0.1141(9) 0.3024(7) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.744026 0.115342 0.275044 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9658(13) 0.0062(9) 0.3002(7) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.954311 -0.063617 0.270420 0.062 Uiso 1 1 calc R U . . .
C10 C 1.1066(12) 0.0020(10) 0.3416(8) 0.058(3) Uani 1 1 d . . . . .
H10 H 1.190209 -0.070436 0.340726 0.069 Uiso 1 1 calc R U . . .
C11 C 1.1221(13) 0.1060(12) 0.3842(10) 0.071(3) Uani 1 1 d . . . . .
H11 H 1.216462 0.103095 0.413516 0.085 Uiso 1 1 calc R U . . .
C12 C 0.9998(11) 0.2157(10) 0.3846(9) 0.057(3) Uani 1 1 d . . . . .
H12 H 1.014166 0.287175 0.411445 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7549(10) 0.6587(8) 0.2089(7) 0.0411(18) Uani 1 1 d . . . . .
H13 H 0.866587 0.631002 0.189142 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6980(11) 0.7920(8) 0.1697(7) 0.0423(19) Uani 1 1 d . . . . .
C15 C 0.5292(11) 0.8518(8) 0.1851(6) 0.0394(18) Uani 1 1 d . . . . .
C16 C 0.4891(13) 0.9902(9) 0.1465(8) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.380511 1.030278 0.160720 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6064(14) 1.0687(8) 0.0879(8) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.5663(16) 1.2006(9) 0.0500(9) 0.086(3) Uani 1 1 d . . . . .
C18 C 0.4006(19) 1.2717(11) 0.0689(11) 0.086(3) Uani 1 1 d . . . . .
H18A H 0.386339 1.350956 0.013430 0.104 Uiso 1 1 calc R U . . .
H18B H 0.320706 1.215077 0.067495 0.104 Uiso 1 1 calc R U . . .
C20 C 0.6805(18) 1.2842(11) -0.0200(9) 0.080(4) Uani 1 1 d . . . . .
H20A H 0.616835 1.357908 -0.062325 0.096 Uiso 1 1 calc R U . . .
H20B H 0.749999 1.232104 -0.067851 0.096 Uiso 1 1 calc R U . . .
C21 C 0.790(2) 1.3411(13) 0.0308(11) 0.100(5) Uani 1 1 d . . . . .
H21A H 0.859947 1.394274 -0.022883 0.150 Uiso 1 1 calc R U . . .
H21B H 0.723995 1.395939 0.076661 0.150 Uiso 1 1 calc R U . . .
H21C H 0.857624 1.269696 0.071116 0.150 Uiso 1 1 calc R U . . .
C22 C 0.7703(14) 1.0055(9) 0.0658(8) 0.060(3) Uani 1 1 d . . . . .
H22 H 0.848928 1.054935 0.022396 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8144(13) 0.8764(9) 0.1062(8) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.924542 0.839558 0.092881 0.071 Uiso 1 1 calc R U . . .
C19 C 0.373(3) 1.3076(18) 0.1650(14) 0.143(8) Uani 1 1 d . . . . .
H19A H 0.263480 1.354465 0.176486 0.214 Uiso 1 1 calc R U . . .
H19B H 0.386139 1.228934 0.219840 0.214 Uiso 1 1 calc R U . . .
H19C H 0.451645 1.364551 0.165880 0.214 Uiso 1 1 calc R U . . .


_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 1.976(6) . ?
Pt1 O1 1.989(5) . ?
Pt1 N1 2.015(6) . ?
Pt1 Cl1 2.330(2) . ?
N1 C5 1.348(9) . ?
N1 C1 1.366(10) . ?
O1 C15 1.297(10) . ?
N3 C6 1.287(10) . ?
N3 N2 1.390(9) . ?
N2 C13 1.325(10) . ?
C1 C2 1.370(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.480(10) . ?
C6 C7 1.503(10) . ?
C7 C8 1.371(12) . ?
C7 C12 1.382(12) . ?
C8 C9 1.394(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.390(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.429(12) . ?
C14 C23 1.440(12) . ?
C15 C16 1.410(11) . ?
C16 C17 1.389(14) . ?
C16 H16 0.9300 . ?
C17 N4 1.349(12) . ?
C17 C22 1.414(15) . ?
N4 C20 1.452(15) . ?
N4 C18 1.451(18) . ?
C18 C19 1.37(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.498(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.334(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pt1 O1 92.5(2) . . ?
N2 Pt1 N1 91.9(2) . . ?
O1 Pt1 N1 172.4(2) . . ?
N2 Pt1 Cl1 170.7(2) . . ?
O1 Pt1 Cl1 82.42(18) . . ?
N1 Pt1 Cl1 94.02(18) . . ?
C5 N1 C1 116.4(6) . . ?
C5 N1 Pt1 124.6(5) . . ?
C1 N1 Pt1 118.8(5) . . ?
C15 O1 Pt1 127.8(5) . . ?
C6 N3 N2 122.4(6) . . ?
C13 N2 N3 109.2(6) . . ?
C13 N2 Pt1 123.3(6) . . ?
N3 N2 Pt1 126.5(5) . . ?
N1 C1 C2 124.6(8) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 118.5(8) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 120.7(8) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.1(7) . . ?
N1 C5 C6 122.3(6) . . ?
C4 C5 C6 116.6(7) . . ?
N3 C6 C5 129.9(7) . . ?
N3 C6 C7 111.9(6) . . ?
C5 C6 C7 118.2(6) . . ?
C8 C7 C12 119.4(8) . . ?
C8 C7 C6 120.9(7) . . ?
C12 C7 C6 119.7(7) . . ?
C7 C8 C9 120.1(8) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.6(9) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 118.9(9) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.2(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 119.7(9) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N2 C13 C14 128.2(8) . . ?
N2 C13 H13 115.9 . . ?
C14 C13 H13 115.9 . . ?
C13 C14 C15 124.6(7) . . ?
C13 C14 C23 118.7(8) . . ?
C15 C14 C23 116.7(8) . . ?
O1 C15 C16 118.0(8) . . ?
O1 C15 C14 123.1(7) . . ?
C16 C15 C14 118.9(8) . . ?
C17 C16 C15 122.2(9) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N4 C17 C16 121.7(11) . . ?
N4 C17 C22 120.2(10) . . ?
C16 C17 C22 118.1(8) . . ?
C17 N4 C20 123.8(12) . . ?
C17 N4 C18 123.2(11) . . ?
C20 N4 C18 112.9(9) . . ?
C19 C18 N4 110.3(16) . . ?
C19 C18 H18A 109.6 . . ?
N4 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N4 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N4 C20 C21 117.0(11) . . ?
N4 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
N4 C20 H20B 108.1 . . ?
C21 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C17 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C22 C23 C14 122.6(10) . . ?
C22 C23 H23 118.7 . . ?
C14 C23 H23 118.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
C6 N3 N2 C13 177.3(8) . . . . ?
C6 N3 N2 Pt1 -13.7(11) . . . . ?
C5 N1 C1 C2 -0.6(12) . . . . ?
Pt1 N1 C1 C2 -176.0(7) . . . . ?
N1 C1 C2 C3 1.7(14) . . . . ?
C1 C2 C3 C4 -1.8(13) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C1 N1 C5 C4 -0.4(10) . . . . ?
Pt1 N1 C5 C4 174.7(6) . . . . ?
C1 N1 C5 C6 -177.6(7) . . . . ?
Pt1 N1 C5 C6 -2.5(9) . . . . ?
C3 C4 C5 N1 0.3(12) . . . . ?
C3 C4 C5 C6 177.6(8) . . . . ?
N2 N3 C6 C5 -2.9(13) . . . . ?
N2 N3 C6 C7 178.5(7) . . . . ?
N1 C5 C6 N3 11.5(12) . . . . ?
C4 C5 C6 N3 -165.8(8) . . . . ?
N1 C5 C6 C7 -169.9(7) . . . . ?
C4 C5 C6 C7 12.7(10) . . . . ?
N3 C6 C7 C8 -113.2(9) . . . . ?
C5 C6 C7 C8 68.0(10) . . . . ?
N3 C6 C7 C12 64.7(10) . . . . ?
C5 C6 C7 C12 -114.1(9) . . . . ?
C12 C7 C8 C9 0.5(13) . . . . ?
C6 C7 C8 C9 178.4(8) . . . . ?
C7 C8 C9 C10 0.9(14) . . . . ?
C8 C9 C10 C11 -0.6(15) . . . . ?
C9 C10 C11 C12 -1.1(18) . . . . ?
C8 C7 C12 C11 -2.1(15) . . . . ?
C6 C7 C12 C11 179.9(10) . . . . ?
C10 C11 C12 C7 2.5(18) . . . . ?
N3 N2 C13 C14 175.9(8) . . . . ?
Pt1 N2 C13 C14 6.4(13) . . . . ?
N2 C13 C14 C15 -4.3(15) . . . . ?
N2 C13 C14 C23 177.7(9) . . . . ?
Pt1 O1 C15 C16 -172.0(6) . . . . ?
Pt1 O1 C15 C14 7.6(12) . . . . ?
C13 C14 C15 O1 -3.4(14) . . . . ?
C23 C14 C15 O1 174.6(8) . . . . ?
C13 C14 C15 C16 176.2(8) . . . . ?
C23 C14 C15 C16 -5.8(13) . . . . ?
O1 C15 C16 C17 -175.9(9) . . . . ?
C14 C15 C16 C17 4.4(14) . . . . ?
C15 C16 C17 N4 179.0(10) . . . . ?
C15 C16 C17 C22 0.8(15) . . . . ?
C16 C17 N4 C20 -173.9(10) . . . . ?
C22 C17 N4 C20 4.2(18) . . . . ?
C16 C17 N4 C18 1.5(18) . . . . ?
C22 C17 N4 C18 179.6(11) . . . . ?
C17 N4 C18 C19 83.5(16) . . . . ?
C20 N4 C18 C19 -100.7(14) . . . . ?
C17 N4 C20 C21 -85.3(17) . . . . ?
C18 N4 C20 C21 98.9(15) . . . . ?
N4 C17 C22 C23 177.1(11) . . . . ?
C16 C17 C22 C23 -4.7(16) . . . . ?
C17 C22 C23 C14 3.2(17) . . . . ?
C13 C14 C23 C22 -179.7(10) . . . . ?
C15 C14 C23 C22 2.1(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl1 0.93 2.45 3.109(9) 127.6 .
C2 H2 Cl1 0.93 2.81 3.628(9) 147.7 2_566

_refine_diff_density_max         2.244
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.187

