# 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 2020

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2038575'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 Cl N4 Pd S'
_chemical_formula_sum            'C22 H23 Cl N4 Pd S'
_chemical_formula_weight         517.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 Cl N4 Pd S'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9266(2)
_cell_length_b                   12.2058(3)
_cell_length_c                   18.2152(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.298(2)
_cell_angle_gamma                90
_cell_volume                     2206.97(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11312
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.1180
_cell_measurement_theta_min      3.3430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29416
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.416
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -100.00  -39.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000  -90.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   95.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248   57.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   57.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -77.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   -7.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -38.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   38.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -99.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   17.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00   44.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248   77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -72.00  -45.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega    2.00   99.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248   38.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   76.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248   57.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega    0.00   33.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248   85.0000   65.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega  -17.00   11.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       26.5248   19.0000  -60.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0330335000
_diffrn_orient_matrix_UB_12      -0.0513346000
_diffrn_orient_matrix_UB_13      -0.0028092000
_diffrn_orient_matrix_UB_21      -0.0228750000
_diffrn_orient_matrix_UB_22      -0.0050798000
_diffrn_orient_matrix_UB_23      -0.0367860000
_diffrn_orient_matrix_UB_31      0.0591487000
_diffrn_orient_matrix_UB_32      0.0267547000
_diffrn_orient_matrix_UB_33      -0.0123756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                13185
_reflns_number_total             13971
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 5695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         13971
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+0.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H21B(0.021) H15B(0.025) H22A(0.026) H22B(0.026) H22C(0.026)
 H8BA(0.033) H8BB(0.033) H8BC(0.033) H20A(0.021) H20B(0.022) H17D(0.036)
 H17E(0.036) H17F(0.036) H21A(0.02) H22D(0.034) H22E(0.034) H22F(0.034)
 H13A(0.025) H6B(0.024) H18A(0.037) H18B(0.037) H18C(0.037) H8AA(0.051)
 H8AB(0.051) H8AC(0.051) H4B(0.026) H9BA(0.036) H9BB(0.036) H9BC(0.036)
 H5A(0.037) H5B(0.029) H9AA(0.046) H9AB(0.046) H9AC(0.046) H6A(0.035)
 H14B(0.031) H13B(0.027) H17A(0.039) H17B(0.039) H17C(0.039) H14A(0.031)
 H4A(0.038) H18D(0.04) H18E(0.04) H18F(0.04) H15A(0.03)
 Fixed X: H21B(0.096523) H15B(1.094413) H22A(0.104379) H22B(-0.023529)
 H22C(0.107436) H8BA(0.377851) H8BB(0.524003) H8BC(0.486813) H20A(0.700415)
 H20B(-0.051724) H17D(-0.136706) H17E(-0.282171) H17F(-0.234702) H21A(0.553127)
 H22D(0.512501) H22E(0.661894) H22F(0.582168) H13A(-0.43244) H6B(0.613704)
 H18A(1.016715) H18B(0.85894) H18C(0.94375) H8AA(0.318555) H8AB(0.193315)
 H8AC(0.191781) H4B(0.64797) H9BA(0.456726) H9BB(0.439891) H9BC(0.326779) H5A(-
 0.049908) H5B(0.712305) H9AA(0.181464) H9AB(0.151665) H9AC(0.294177)
 H6A(0.023257) H14B(1.103763) H13B(0.951565) H17A(0.739993) H17B(0.771781)
 H17C(0.658492) H14A(-0.510649) H4A(0.042138) H18D(-0.206281) H18E(-0.251925)
 H18F(-0.112216) H15A(-0.411595)
 Fixed Y: H21B(0.280899) H15B(0.503846) H22A(-0.056486) H22B(0.014729)
 H22C(0.030313) H8BA(0.50546) H8BB(0.536137) H8BC(0.413571) H20A(0.695013)
 H20B(0.153594) H17D(0.477004) H17E(0.483684) H17F(0.570891) H21A(0.565)
 H22D(0.841672) H22E(0.813695) H22F(0.90154) H13A(0.350743) H6B(0.544237)
 H18A(0.45643) H18B(0.461853) H18C(0.557383) H8AA(0.484513) H8AB(0.468555)
 H8AC(0.559867) H4B(0.623857) H9BA(0.318087) H9BB(0.424941) H9BC(0.389982)
 H5A(0.206214) H5B(0.646922) H9AA(0.407272) H9AB(0.281524) H9AC(0.321823)
 H6A(0.207587) H14B(0.406527) H13B(0.268865) H17A(0.141884) H17B(0.151483)
 H17C(0.224079) H14A(0.243558) H4A(0.324439) H18D(0.447819) H18E(0.328036)
 H18F(0.348659) H15A(0.252007)
 Fixed Z: H21B(0.580875) H15B(0.490017) H22A(0.735332) H22B(0.751434)
 H22C(0.798755) H8BA(0.720927) H8BB(0.746656) H8BC(0.730711) H20A(0.872334)
 H20B(0.645467) H17D(1.063537) H17E(1.096335) H17F(1.038824) H21A(0.935352)
 H22D(0.727155) H22E(0.748256) H22F(0.793355) H13A(1.046482) H6B(0.442855)
 H18A(0.635989) H18B(0.634443) H18C(0.60043) H8AA(1.072599) H8AB(1.123572)
 H8AC(1.06305) H4B(0.654746) H9BA(0.448549) H9BB(0.401639) H9BC(0.456624)
 H5A(1.005552) H5B(0.534158) H9AA(0.796473) H9AB(0.789824) H9AC(0.815652)
 H6A(0.885724) H14B(0.382082) H13B(0.357811) H17A(0.477317) H17B(0.39335)
 H17C(0.428088) H14A(0.95151) H4A(1.090526) H18D(0.772995) H18E(0.754273)
 H18F(0.792345) H15A(0.837794)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd1B Pd 0.53687(2) 0.19147(2) 0.66705(2) 0.00969(5) Uani 1 1 d . . . . .
Pd1A Pd 0.11386(2) 0.63365(2) 0.83671(2) 0.01075(5) Uani 1 1 d . . . . .
Cl1B Cl 0.71962(8) 0.08517(7) 0.71467(5) 0.01792(17) Uani 1 1 d . . . . .
Cl1A Cl -0.07349(8) 0.70879(8) 0.76960(4) 0.01679(17) Uani 1 1 d . . . . .
S1B S 0.39152(8) 0.08339(7) 0.73538(5) 0.01385(16) Uani 1 1 d . . . . .
S1A S 0.25733(9) 0.75313(7) 0.77664(5) 0.01563(17) Uani 1 1 d . . . . .
N3B N 0.1206(3) 0.0973(2) 0.69903(16) 0.0125(6) Uani 1 1 d . . . . .
N2A N 0.3978(3) 0.6329(3) 0.87288(14) 0.0126(5) Uani 1 1 d . . . . .
N4B N 0.7495(3) 0.3086(2) 0.57012(16) 0.0139(6) Uani 1 1 d . . . . .
C10B C 0.6637(3) 0.2734(3) 0.60530(18) 0.0139(7) Uani 1 1 d . . . . .
N1A N 0.3001(3) 0.4877(3) 0.92674(17) 0.0173(6) Uani 1 1 d . . . . .
N4A N -0.1123(3) 0.4946(2) 0.90943(16) 0.0150(6) Uani 1 1 d . . . . .
N1B N 0.3536(3) 0.3627(2) 0.59757(16) 0.0137(6) Uani 1 1 d . . . . .
C1B C 0.3750(3) 0.2719(3) 0.62891(18) 0.0121(6) Uani 1 1 d . . . . .
N3A N 0.5277(3) 0.7480(2) 0.81671(17) 0.0142(6) Uani 1 1 d . . . . .
C10A C -0.0184(4) 0.5398(3) 0.88723(19) 0.0147(7) Uani 1 1 d . . . . .
C1A C 0.2767(3) 0.5708(3) 0.88757(19) 0.0133(6) Uani 1 1 d . . . . .
N2B N 0.2527(3) 0.2097(2) 0.64191(15) 0.0124(6) Uani 1 1 d . . . . .
C19B C 0.2497(3) 0.1286(3) 0.69204(16) 0.0105(5) Uani 1 1 d . . . . .
C21B C 0.1221(3) 0.2294(3) 0.6159(2) 0.0177(7) Uani 1 1 d . . . . .
H21B H 0.096523 0.280899 0.580875 0.021 Uiso 1 1 calc R . . . .
C19A C 0.3994(3) 0.7134(3) 0.82271(18) 0.0128(6) Uani 1 1 d . . . . .
C15B C 1.0334(4) 0.4473(3) 0.4817(2) 0.0208(8) Uani 1 1 d . . . . .
H15B H 1.094413 0.503846 0.490017 0.025 Uiso 1 1 calc R . . . .
C22B C 0.0732(4) 0.0144(3) 0.7505(2) 0.0172(7) Uani 1 1 d . . . . .
H22A H 0.104379 -0.056486 0.735332 0.026 Uiso 1 1 calc GR . . . .
H22B H -0.023529 0.014729 0.751434 0.026 Uiso 1 1 calc GR . . . .
H22C H 0.107436 0.030313 0.798755 0.026 Uiso 1 1 calc GR . . . .
C8B C 0.4717(4) 0.4881(3) 0.7160(2) 0.0220(8) Uani 1 1 d . . . . .
H8BA H 0.377851 0.505460 0.720927 0.033 Uiso 1 1 calc GR . . . .
H8BB H 0.524003 0.536137 0.746656 0.033 Uiso 1 1 calc GR . . . .
H8BC H 0.486813 0.413571 0.730711 0.033 Uiso 1 1 calc GR . . . .
C16B C 0.9383(3) 0.4222(3) 0.5352(2) 0.0165(7) Uani 1 1 d . . . . .
C20A C 0.6080(3) 0.6873(3) 0.86532(18) 0.0176(6) Uani 1 1 d . . . . .
H20A H 0.700415 0.695013 0.872334 0.021 Uiso 1 1 calc R . . . .
C20B C 0.0411(3) 0.1595(3) 0.6515(2) 0.0185(8) Uani 1 1 d . . . . .
H20B H -0.051724 0.153594 0.645467 0.022 Uiso 1 1 calc R . . . .
C11A C -0.2232(3) 0.4256(3) 0.92219(19) 0.0145(7) Uani 1 1 d . . . . .
C7B C 0.4890(4) 0.4560(3) 0.5074(2) 0.0169(7) Uani 1 1 d . . . . .
C17A C -0.2289(4) 0.4954(3) 1.0532(2) 0.0237(8) Uani 1 1 d . . . . .
H17D H -0.136706 0.477004 1.063537 0.036 Uiso 1 1 calc GR . . . .
H17E H -0.282171 0.483684 1.096335 0.036 Uiso 1 1 calc GR . . . .
H17F H -0.234702 0.570891 1.038824 0.036 Uiso 1 1 calc GR . . . .
C2B C 0.4548(3) 0.4393(3) 0.58135(19) 0.0142(7) Uani 1 1 d . . . . .
C21A C 0.5273(3) 0.6159(3) 0.90000(19) 0.0167(7) Uani 1 1 d . . . . .
H21A H 0.553127 0.565000 0.935352 0.020 Uiso 1 1 calc R . . . .
C22A C 0.5751(4) 0.8335(3) 0.7671(2) 0.0226(8) Uani 1 1 d . . . . .
H22D H 0.512501 0.841672 0.727155 0.034 Uiso 1 1 calc GR . . . .
H22E H 0.661894 0.813695 0.748256 0.034 Uiso 1 1 calc GR . . . .
H22F H 0.582168 0.901540 0.793355 0.034 Uiso 1 1 calc GR . . . .
C12A C -0.2809(3) 0.4240(3) 0.99184(19) 0.0160(7) Uani 1 1 d . . . . .
C16A C -0.2692(4) 0.3637(3) 0.8628(2) 0.0184(7) Uani 1 1 d . . . . .
C3B C 0.5131(4) 0.5025(3) 0.6373(2) 0.0172(7) Uani 1 1 d . . . . .
C11B C 0.8471(3) 0.3385(3) 0.51804(18) 0.0134(6) Uani 1 1 d . . . . .
C13A C -0.3904(4) 0.3543(3) 1.0010(2) 0.0212(8) Uani 1 1 d . . . . .
H13A H -0.432440 0.350743 1.046482 0.025 Uiso 1 1 calc R . . . .
C6B C 0.5876(4) 0.5338(3) 0.4913(2) 0.0202(8) Uani 1 1 d . . . . .
H6B H 0.613704 0.544237 0.442855 0.024 Uiso 1 1 calc R . . . .
C2A C 0.2015(4) 0.4104(3) 0.9464(2) 0.0195(8) Uani 1 1 d . . . . .
C3A C 0.1633(4) 0.4073(3) 1.0210(2) 0.0248(9) Uani 1 1 d . . . . .
C7A C 0.1528(4) 0.3346(3) 0.8958(2) 0.0239(9) Uani 1 1 d . . . . .
C18B C 0.9395(4) 0.4796(3) 0.6081(2) 0.0247(8) Uani 1 1 d . . . . .
H18A H 1.016715 0.456430 0.635989 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.858940 0.461853 0.634443 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.943750 0.557383 0.600430 0.037 Uiso 1 1 calc GR . . . .
C8A C 0.2220(5) 0.4873(4) 1.0749(2) 0.0341(11) Uani 1 1 d . . . . .
H8AA H 0.318555 0.484513 1.072599 0.051 Uiso 1 1 calc GR . . . .
H8AB H 0.193315 0.468555 1.123572 0.051 Uiso 1 1 calc GR . . . .
H8AC H 0.191781 0.559867 1.063050 0.051 Uiso 1 1 calc GR . . . .
C4B C 0.6089(4) 0.5808(3) 0.6183(2) 0.0215(8) Uani 1 1 d . . . . .
H4B H 0.647970 0.623857 0.654746 0.026 Uiso 1 1 calc R . . . .
C9B C 0.4222(4) 0.3915(3) 0.4483(2) 0.0243(8) Uani 1 1 d . . . . .
H9BA H 0.456726 0.318087 0.448549 0.036 Uiso 1 1 calc GR . . . .
H9BB H 0.439891 0.424941 0.401639 0.036 Uiso 1 1 calc GR . . . .
H9BC H 0.326779 0.389982 0.456624 0.036 Uiso 1 1 calc GR . . . .
C5A C 0.0154(4) 0.2563(3) 0.9911(3) 0.0310(10) Uani 1 1 d . . . . .
H5A H -0.049908 0.206214 1.005552 0.037 Uiso 1 1 calc R . . . .
C5B C 0.6468(4) 0.5954(3) 0.5459(2) 0.0241(8) Uani 1 1 d . . . . .
H5B H 0.712305 0.646922 0.534158 0.029 Uiso 1 1 calc R . . . .
C12B C 0.8468(3) 0.2790(3) 0.45259(19) 0.0168(7) Uani 1 1 d . . . . .
C9A C 0.1992(4) 0.3365(3) 0.8173(2) 0.0304(10) Uani 1 1 d . . . . .
H9AA H 0.181464 0.407272 0.796473 0.046 Uiso 1 1 calc GR . . . .
H9AB H 0.151665 0.281524 0.789824 0.046 Uiso 1 1 calc GR . . . .
H9AC H 0.294177 0.321823 0.815652 0.046 Uiso 1 1 calc GR . . . .
C6A C 0.0581(4) 0.2580(3) 0.9190(3) 0.0291(9) Uani 1 1 d . . . . .
H6A H 0.023257 0.207587 0.885724 0.035 Uiso 1 1 calc R . . . .
C14B C 1.0382(4) 0.3896(4) 0.4166(2) 0.0256(9) Uani 1 1 d . . . . .
H14B H 1.103763 0.406527 0.382082 0.031 Uiso 1 1 calc R . . . .
C13B C 0.9466(4) 0.3067(4) 0.4020(2) 0.0228(8) Uani 1 1 d . . . . .
H13B H 0.951565 0.268865 0.357811 0.027 Uiso 1 1 calc R . . . .
C17B C 0.7451(4) 0.1912(4) 0.4364(2) 0.0258(8) Uani 1 1 d . . . . .
H17A H 0.739993 0.141884 0.477317 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.771781 0.151483 0.393350 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.658492 0.224079 0.428088 0.039 Uiso 1 1 calc GR . . . .
C14A C -0.4380(4) 0.2903(3) 0.9440(2) 0.0256(8) Uani 1 1 d . . . . .
H14A H -0.510649 0.243558 0.951510 0.031 Uiso 1 1 calc R . . . .
C4A C 0.0691(4) 0.3285(4) 1.0418(2) 0.0317(10) Uani 1 1 d . . . . .
H4A H 0.042138 0.324439 1.090526 0.038 Uiso 1 1 calc R . . . .
C18A C -0.2040(4) 0.3729(4) 0.7890(2) 0.0268(9) Uani 1 1 d . . . . .
H18D H -0.206281 0.447819 0.772995 0.040 Uiso 1 1 calc GR . . . .
H18E H -0.251925 0.328036 0.754273 0.040 Uiso 1 1 calc GR . . . .
H18F H -0.112216 0.348659 0.792345 0.040 Uiso 1 1 calc GR . . . .
C15A C -0.3782(4) 0.2953(3) 0.8758(2) 0.0251(8) Uani 1 1 d . . . . .
H15A H -0.411595 0.252007 0.837794 0.030 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
Pd1B Cl1B 2.3897(8) . ?
Pd1B S1B 2.3216(9) . ?
Pd1B C10B 1.966(3) . ?
Pd1B C1B 2.004(3) . ?
Pd1A Cl1A 2.4023(8) . ?
Pd1A S1A 2.3170(9) . ?
Pd1A C10A 1.974(4) . ?
Pd1A C1A 2.011(4) . ?
S1B C19B 1.702(3) . ?
S1A C19A 1.707(3) . ?
N3B C19B 1.344(4) . ?
N3B C22B 1.460(4) . ?
N3B C20B 1.394(4) . ?
N2A C1A 1.447(4) . ?
N2A C19A 1.342(4) . ?
N2A C21A 1.391(4) . ?
N4B C10B 1.151(4) . ?
N4B C11B 1.407(4) . ?
N1A C1A 1.261(5) . ?
N1A C2A 1.407(5) . ?
N4A C10A 1.158(5) . ?
N4A C11A 1.406(4) . ?
N1B C1B 1.265(4) . ?
N1B C2B 1.405(4) . ?
C1B N2B 1.452(4) . ?
N3A C19A 1.347(4) . ?
N3A C20A 1.400(4) . ?
N3A C22A 1.461(5) . ?
N2B C19B 1.347(4) . ?
N2B C21B 1.398(4) . ?
C21B C20B 1.342(5) . ?
C15B C16B 1.394(5) . ?
C15B C14B 1.381(6) . ?
C8B C3B 1.505(5) . ?
C16B C11B 1.399(5) . ?
C16B C18B 1.502(5) . ?
C20A C21A 1.344(5) . ?
C11A C12A 1.395(5) . ?
C11A C16A 1.394(5) . ?
C7B C2B 1.406(5) . ?
C7B C6B 1.396(5) . ?
C7B C9B 1.487(6) . ?
C17A C12A 1.506(5) . ?
C2B C3B 1.400(5) . ?
C12A C13A 1.391(5) . ?
C16A C18A 1.500(5) . ?
C16A C15A 1.388(5) . ?
C3B C4B 1.393(5) . ?
C11B C12B 1.396(5) . ?
C13A C14A 1.382(6) . ?
C6B C5B 1.376(6) . ?
C2A C3A 1.414(5) . ?
C2A C7A 1.391(6) . ?
C3A C8A 1.500(7) . ?
C3A C4A 1.395(6) . ?
C7A C9A 1.504(6) . ?
C7A C6A 1.393(5) . ?
C4B C5B 1.385(5) . ?
C5A C6A 1.381(6) . ?
C5A C4A 1.381(7) . ?
C12B C13B 1.398(5) . ?
C12B C17B 1.501(5) . ?
C14B C13B 1.384(6) . ?
C14A C15A 1.381(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
S1B Pd1B Cl1B 88.26(3) . . ?
C10B Pd1B Cl1B 89.80(10) . . ?
C10B Pd1B S1B 175.86(10) . . ?
C10B Pd1B C1B 93.87(14) . . ?
C1B Pd1B Cl1B 175.97(10) . . ?
C1B Pd1B S1B 87.97(10) . . ?
S1A Pd1A Cl1A 89.74(3) . . ?
C10A Pd1A Cl1A 86.78(11) . . ?
C10A Pd1A S1A 175.96(11) . . ?
C10A Pd1A C1A 95.67(14) . . ?
C1A Pd1A Cl1A 176.75(10) . . ?
C1A Pd1A S1A 87.88(10) . . ?
C19B S1B Pd1B 94.71(11) . . ?
C19A S1A Pd1A 95.58(11) . . ?
C19B N3B C22B 124.7(3) . . ?
C19B N3B C20B 108.9(3) . . ?
C20B N3B C22B 126.4(3) . . ?
C19A N2A C1A 121.4(3) . . ?
C19A N2A C21A 109.7(3) . . ?
C21A N2A C1A 128.6(3) . . ?
C10B N4B C11B 170.2(4) . . ?
N4B C10B Pd1B 170.3(3) . . ?
C1A N1A C2A 123.8(3) . . ?
C10A N4A C11A 167.3(3) . . ?
C1B N1B C2B 124.1(3) . . ?
N1B C1B Pd1B 135.9(3) . . ?
N1B C1B N2B 113.2(3) . . ?
N2B C1B Pd1B 110.9(2) . . ?
C19A N3A C20A 108.6(3) . . ?
C19A N3A C22A 125.6(3) . . ?
C20A N3A C22A 125.8(3) . . ?
N4A C10A Pd1A 168.0(3) . . ?
N2A C1A Pd1A 112.5(2) . . ?
N1A C1A Pd1A 135.5(3) . . ?
N1A C1A N2A 112.0(3) . . ?
C19B N2B C1B 121.1(3) . . ?
C19B N2B C21B 109.4(3) . . ?
C21B N2B C1B 129.0(3) . . ?
N3B C19B S1B 130.6(3) . . ?
N3B C19B N2B 107.3(3) . . ?
N2B C19B S1B 122.1(2) . . ?
C20B C21B N2B 106.5(3) . . ?
N2A C19A S1A 122.0(2) . . ?
N2A C19A N3A 107.4(3) . . ?
N3A C19A S1A 130.6(3) . . ?
C14B C15B C16B 121.0(3) . . ?
C15B C16B C11B 116.4(3) . . ?
C15B C16B C18B 120.8(3) . . ?
C11B C16B C18B 122.7(3) . . ?
C21A C20A N3A 107.5(3) . . ?
C21B C20B N3B 107.9(3) . . ?
C12A C11A N4A 119.0(3) . . ?
C16A C11A N4A 116.7(3) . . ?
C16A C11A C12A 124.3(3) . . ?
C2B C7B C9B 120.5(3) . . ?
C6B C7B C2B 118.2(4) . . ?
C6B C7B C9B 121.3(3) . . ?
N1B C2B C7B 118.3(3) . . ?
C3B C2B N1B 120.5(3) . . ?
C3B C2B C7B 121.1(3) . . ?
C20A C21A N2A 106.8(3) . . ?
C11A C12A C17A 121.7(3) . . ?
C13A C12A C11A 116.3(3) . . ?
C13A C12A C17A 122.0(3) . . ?
C11A C16A C18A 120.9(3) . . ?
C15A C16A C11A 116.6(3) . . ?
C15A C16A C18A 122.5(3) . . ?
C2B C3B C8B 121.0(3) . . ?
C4B C3B C8B 120.5(3) . . ?
C4B C3B C2B 118.5(3) . . ?
C16B C11B N4B 119.0(3) . . ?
C12B C11B N4B 116.3(3) . . ?
C12B C11B C16B 124.7(3) . . ?
C14A C13A C12A 121.3(3) . . ?
C5B C6B C7B 121.2(3) . . ?
N1A C2A C3A 117.0(4) . . ?
C7A C2A N1A 121.2(3) . . ?
C7A C2A C3A 121.6(4) . . ?
C2A C3A C8A 120.4(4) . . ?
C4A C3A C2A 117.6(4) . . ?
C4A C3A C8A 122.0(4) . . ?
C2A C7A C9A 120.8(3) . . ?
C2A C7A C6A 118.6(4) . . ?
C6A C7A C9A 120.6(4) . . ?
C5B C4B C3B 120.9(4) . . ?
C6A C5A C4A 120.4(4) . . ?
C6B C5B C4B 120.0(3) . . ?
C11B C12B C13B 116.0(3) . . ?
C11B C12B C17B 122.5(3) . . ?
C13B C12B C17B 121.4(3) . . ?
C5A C6A C7A 120.7(4) . . ?
C15B C14B C13B 120.8(3) . . ?
C14B C13B C12B 121.2(4) . . ?
C15A C14A C13A 120.3(4) . . ?
C5A C4A C3A 121.0(4) . . ?
C14A C15A C16A 121.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 2038576'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 Cl N5 Pd S, C1.5 H3 O0.5'
_chemical_formula_sum            'C22.50 H25 Cl N5 O0.50 Pd S'
_chemical_formula_weight         547.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 Cl N5 Pd S'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.1380(6)
_cell_length_b                   7.47290(10)
_cell_length_c                   19.9249(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.303(2)
_cell_angle_gamma                90
_cell_volume                     4708.08(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10948
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.8400
_cell_measurement_theta_min      2.9540
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.293
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -35.00   1.00    9.98    --  -25.43 137.00 -12.00   43
  2  ω     70.00  95.00   1.00    9.98    --   26.37  57.00 150.00   25
  3  ω      5.00  91.00   1.00    9.98    --   26.37  57.00 -60.00   86
  4  ω     24.00  50.00   1.00    9.98    --   26.37  57.00 150.00   26
  5  ω      5.00  87.00   1.00    9.98    --   26.37  57.00-150.00   82
  6  ω    -61.00   5.00   1.00    9.98    --  -25.43 -77.00  60.00   66
  7  ω    -67.00 -36.00   1.00    9.98    --  -25.43-178.00  90.00   31
  8  ω    -14.00  46.00   1.00    9.98    --   26.37 -57.00-150.00   60
  9  ω    -23.00  66.00   1.00    9.98    --   26.37 -99.00 150.00   89
 10  ω    -45.00  27.00   1.00    9.98    --   26.37 -38.00  30.00   72
 11  ω     59.00  79.00   1.00    9.98    --   26.37-137.00 -76.00   20
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0160049000
_diffrn_orient_matrix_UB_12      -0.0130573000
_diffrn_orient_matrix_UB_13      0.0290797000
_diffrn_orient_matrix_UB_21      -0.0157063000
_diffrn_orient_matrix_UB_22      -0.0147815000
_diffrn_orient_matrix_UB_23      0.0202434000
_diffrn_orient_matrix_UB_31      0.0002586000
_diffrn_orient_matrix_UB_32      -0.0928821000
_diffrn_orient_matrix_UB_33      -0.0073296000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6244
_reflns_number_total             7722
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+6.3193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C4(H4), C13(H13), C6(H6), C14(H14), C15(H15), C5(H5)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C),
 C17(H17A,H17B,H17C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68223(2) 0.50170(2) 0.63305(2) 0.01361(4) Uani 1 1 d . . . . .
S1 S 0.72597(2) 0.36974(6) 0.72481(2) 0.02307(9) Uani 1 1 d . . . . .
Cl1 Cl 0.72067(2) 0.34971(6) 0.55913(2) 0.02432(9) Uani 1 1 d . . . . .
N3 N 0.71594(5) 0.48680(19) 0.85288(7) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.67306(4) 0.59970(19) 0.76896(7) 0.0169(3) Uani 1 1 d . . . . .
N1 N 0.61956(4) 0.72633(19) 0.69426(7) 0.0187(3) Uani 1 1 d . . . . .
N5 N 0.63494(5) 0.6404(2) 0.49381(7) 0.0219(3) Uani 1 1 d . . . . .
N4 N 0.66297(5) 0.6799(2) 0.82663(7) 0.0228(3) Uani 1 1 d . . . . .
O1S O 0.500000 0.2880(3) 0.250000 0.0502(6) Uani 1 2 d S T P . .
C1 C 0.65191(5) 0.6298(2) 0.69939(7) 0.0156(3) Uani 1 1 d . . . . .
C19 C 0.70520(5) 0.4844(2) 0.78419(8) 0.0171(3) Uani 1 1 d . . . . .
C10 C 0.64860(5) 0.6032(2) 0.54946(8) 0.0190(3) Uani 1 1 d . . . . .
C20 C 0.68977(6) 0.6081(2) 0.87572(8) 0.0222(3) Uani 1 1 d . . . . .
H20 H 0.691048 0.636152 0.921525 0.027 Uiso 1 1 calc R . . . .
C2 C 0.59517(5) 0.7759(2) 0.63066(8) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.63616(6) 0.8387(3) 0.39957(8) 0.0240(4) Uani 1 1 d . . . . .
C11 C 0.61986(6) 0.6849(2) 0.42512(8) 0.0215(3) Uani 1 1 d . . . . .
C7 C 0.56232(6) 0.6649(3) 0.59877(8) 0.0238(4) Uani 1 1 d . . . . .
C21 C 0.74913(6) 0.3805(3) 0.89417(9) 0.0304(4) Uani 1 1 d . . . . .
H21A H 0.741526 0.256161 0.890499 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.752401 0.417278 0.940977 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.775292 0.398046 0.878164 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.59089(6) 0.5701(3) 0.38670(9) 0.0260(4) Uani 1 1 d . . . . .
C3 C 0.60299(7) 0.9426(3) 0.60326(10) 0.0282(4) Uani 1 1 d . . . . .
C4 C 0.57776(8) 0.9940(3) 0.54165(11) 0.0392(6) Uani 1 1 d . . . . .
H4 H 0.582624 1.103740 0.522453 0.047 Uiso 1 1 calc R . . . .
C9 C 0.55344(7) 0.4885(3) 0.62920(10) 0.0313(4) Uani 1 1 d . . . . .
H9A H 0.578728 0.417464 0.636844 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.531738 0.426807 0.598443 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.544153 0.508352 0.671788 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.62199(7) 0.8762(3) 0.33072(9) 0.0310(4) Uani 1 1 d . . . . .
H13 H 0.631760 0.977689 0.311443 0.037 Uiso 1 1 calc R . . . .
C8 C 0.63831(8) 1.0605(3) 0.63812(12) 0.0405(5) Uani 1 1 d . . . . .
H8A H 0.636038 1.074832 0.685207 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.636413 1.175510 0.616291 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.665004 1.006447 0.635086 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.53807(6) 0.7238(3) 0.53771(9) 0.0338(5) Uani 1 1 d . . . . .
H6 H 0.516072 0.652345 0.515822 0.041 Uiso 1 1 calc R . . . .
C14 C 0.59364(7) 0.7643(3) 0.29099(9) 0.0355(5) Uani 1 1 d . . . . .
H14 H 0.584919 0.790391 0.244988 0.043 Uiso 1 1 calc R . . . .
C15 C 0.57786(7) 0.6133(3) 0.31835(9) 0.0337(4) Uani 1 1 d . . . . .
H15 H 0.558435 0.540557 0.290739 0.040 Uiso 1 1 calc R . . . .
C18 C 0.57583(8) 0.4018(3) 0.41646(10) 0.0368(5) Uani 1 1 d . . . . .
H18A H 0.597810 0.313294 0.421416 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.551234 0.357154 0.386615 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.568840 0.427799 0.460307 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.66729(7) 0.9568(3) 0.44371(10) 0.0384(5) Uani 1 1 d . . . . .
H17A H 0.652777 1.029091 0.472025 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.680986 1.032876 0.415476 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.688075 0.884347 0.471933 0.058 Uiso 1 1 calc GR . . . .
C1S C 0.500000 0.1273(5) 0.250000 0.0358(6) Uani 1 2 d S T P . .
C5 C 0.54592(7) 0.8857(4) 0.50886(10) 0.0414(6) Uani 1 1 d . . . . .
H5 H 0.529764 0.921206 0.467542 0.050 Uiso 1 1 calc R . . . .
C2S C 0.49901(9) 0.0224(3) 0.18498(12) 0.0465(6) Uani 1 1 d . . . . .
H2SA H 0.470562 -0.015400 0.167697 0.070 Uiso 1 1 calc GR . . . .
H2SB H 0.516960 -0.080605 0.194150 0.070 Uiso 1 1 calc GR . . . .
H2SC H 0.508866 0.096637 0.151734 0.070 Uiso 1 1 calc GR . . . .


_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 S1 2.3177(4) . ?
Pd1 Cl1 2.3742(4) . ?
Pd1 C1 2.0184(16) . ?
Pd1 C10 1.9683(16) . ?
S1 C19 1.6919(17) . ?
N3 C19 1.350(2) . ?
N3 C20 1.369(2) . ?
N3 C21 1.460(2) . ?
N2 N4 1.3849(18) . ?
N2 C1 1.4481(19) . ?
N2 C19 1.338(2) . ?
N1 C1 1.254(2) . ?
N1 C2 1.415(2) . ?
N5 C10 1.151(2) . ?
N5 C11 1.407(2) . ?
N4 C20 1.298(2) . ?
O1S C1S 1.200(4) . ?
C2 C7 1.402(3) . ?
C2 C3 1.401(3) . ?
C12 C11 1.396(2) . ?
C12 C13 1.394(2) . ?
C12 C17 1.496(3) . ?
C11 C16 1.391(3) . ?
C7 C9 1.500(3) . ?
C7 C6 1.394(2) . ?
C16 C15 1.390(2) . ?
C16 C18 1.506(3) . ?
C3 C4 1.398(3) . ?
C3 C8 1.505(3) . ?
C4 C5 1.374(4) . ?
C13 C14 1.378(3) . ?
C6 C5 1.382(3) . ?
C14 C15 1.388(3) . ?
C1S C2S 1.510(3) 2_655 ?
C1S C2S 1.510(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
S1 Pd1 Cl1 88.643(15) . . ?
C1 Pd1 S1 88.92(4) . . ?
C1 Pd1 Cl1 177.34(5) . . ?
C10 Pd1 S1 174.45(5) . . ?
C10 Pd1 Cl1 85.83(5) . . ?
C10 Pd1 C1 96.60(6) . . ?
C19 S1 Pd1 94.39(6) . . ?
C19 N3 C20 106.55(14) . . ?
C19 N3 C21 126.32(15) . . ?
C20 N3 C21 127.13(14) . . ?
N4 N2 C1 125.97(13) . . ?
C19 N2 N4 112.10(13) . . ?
C19 N2 C1 121.92(13) . . ?
C1 N1 C2 122.80(14) . . ?
C10 N5 C11 177.70(17) . . ?
C20 N4 N2 102.96(14) . . ?
N2 C1 Pd1 110.74(11) . . ?
N1 C1 Pd1 135.20(12) . . ?
N1 C1 N2 114.06(13) . . ?
N3 C19 S1 130.85(13) . . ?
N2 C19 S1 123.56(12) . . ?
N2 C19 N3 105.58(14) . . ?
N5 C10 Pd1 164.84(15) . . ?
N4 C20 N3 112.79(14) . . ?
C7 C2 N1 120.18(15) . . ?
C3 C2 N1 118.20(17) . . ?
C3 C2 C7 121.48(17) . . ?
C11 C12 C17 121.75(16) . . ?
C13 C12 C11 116.51(17) . . ?
C13 C12 C17 121.74(17) . . ?
C12 C11 N5 117.57(16) . . ?
C16 C11 N5 117.99(16) . . ?
C16 C11 C12 124.40(16) . . ?
C2 C7 C9 121.27(16) . . ?
C6 C7 C2 117.85(18) . . ?
C6 C7 C9 120.88(19) . . ?
C11 C16 C18 121.94(16) . . ?
C15 C16 C11 116.79(17) . . ?
C15 C16 C18 121.21(18) . . ?
C2 C3 C8 120.91(18) . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 C8 121.0(2) . . ?
C5 C4 C3 121.4(2) . . ?
C14 C13 C12 120.63(18) . . ?
C5 C6 C7 121.6(2) . . ?
C13 C14 C15 121.22(17) . . ?
C14 C15 C16 120.45(19) . . ?
O1S C1S C2S 121.28(14) . . ?
O1S C1S C2S 121.28(14) . 2_655 ?
C2S C1S C2S 117.4(3) 2_655 . ?
C4 C5 C6 119.57(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 2038578'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 Cl N5 Pt S, C H Cl3'
_chemical_formula_sum            'C22 H23 Cl4 N5 Pt S'
_chemical_formula_weight         726.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H22 Cl N5 Pt S'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1744(4)
_cell_length_b                   7.7314(3)
_cell_length_c                   20.6353(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.722(2)
_cell_angle_gamma                90
_cell_volume                     2738.76(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3913
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.0800
_cell_measurement_theta_min      3.1230
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -62.00   1.0000    2.0500
omega____ theta____ kappa____ phi______ frames
    -      -22.5803 -178.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   95.00   1.0000    2.0500
omega____ theta____ kappa____ phi______ frames
    -       23.5178    0.0000 -150.0000 126

#__ type_ start__ end____ width___ exp.time_
  3 omega    8.00   77.00   1.0000    2.0500
omega____ theta____ kappa____ phi______ frames
    -       23.5178   38.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   48.00   1.0000    2.0500
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -77.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   74.00  100.00   1.0000    2.0500
omega____ theta____ kappa____ phi______ frames
    -       23.5178 -178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega    4.00    7.00   1.0000    2.0500
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000  -60.0000 3
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0376653000
_diffrn_orient_matrix_UB_12      0.0132584000
_diffrn_orient_matrix_UB_13      -0.0122819000
_diffrn_orient_matrix_UB_21      -0.0047463000
_diffrn_orient_matrix_UB_22      -0.0743284000
_diffrn_orient_matrix_UB_23      -0.0198864000
_diffrn_orient_matrix_UB_31      -0.0162935000
_diffrn_orient_matrix_UB_32      0.0521404000
_diffrn_orient_matrix_UB_33      -0.0252253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4750
_reflns_number_total             6281
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+0.3582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cl1S(0.5) Cl2(0.5) Cl2S(0.5) Cl3S(0.5) Cl3(0.5) Cl4(0.5)
 Fixed Uiso: H20(0.055) H21A(0.084) H21B(0.084) H21C(0.084) H6(0.1) H9A(0.132)
 H9B(0.132) H9C(0.132) H8A(0.126) H8B(0.126) H8C(0.126) H4(0.101) H5(0.113)
 H15(0.16) H18A(0.181) H18B(0.181) H18C(0.181) H14(0.192) H13(0.167)
 H17A(0.186) H17B(0.186) H17C(0.186)
 Fixed X: H20(0.561014) H21A(0.609065) H21B(0.599511) H21C(0.544051)
 H6(0.189879) H9A(0.346852) H9B(0.311944) H9C(0.369465) H8A(0.252421)
 H8B(0.161395) H8C(0.211371) H4(0.094669) H5(0.086776) H15(-0.027138)
 H18A(0.153492) H18B(0.101432) H18C(0.156732) H14(-0.122978) H13(-0.098648)
 H17A(0.066972) H17B(-0.015437) H17C(0.055974)
 Fixed Y: H20(0.904459) H21A(0.993517) H21B(1.120237) H21C(1.135867)
 H6(0.103217) H9A(0.323765) H9B(0.137471) H9C(0.209737) H8A(0.731734)
 H8B(0.746843) H8C(0.806861) H4(0.493046) H5(0.22152) H15(0.14274)
 H18A(0.29654) H18B(0.130022) H18C(0.172845) H14(0.314919) H13(0.575449)
 H17A(0.752564) H17B(0.81527) H17C(0.828144)
 Fixed Z: H20(0.747807) H21A(0.602028) H21B(0.660561) H21C(0.599103)
 H6(0.677454) H9A(0.62001) H9B(0.626647) H9C(0.680513) H8A(0.799758)
 H8B(0.795208) H8C(0.736982) H4(0.771962) H5(0.731965) H15(0.545701)
 H18A(0.500859) H18B(0.501404) H18C(0.561077) H14(0.587973) H13(0.631833)
 H17A(0.671915) H17B(0.647061) H17C(0.601741)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30342(2) 0.73745(3) 0.57273(2) 0.03129(7) Uani 1 1 d . . . . .
S1 S 0.41453(8) 0.8946(2) 0.55219(6) 0.0409(4) Uani 1 1 d . . . . .
Cl1 Cl 0.25784(8) 0.8232(2) 0.46824(6) 0.0489(4) Uani 1 1 d . . . . .
N1 N 0.3325(2) 0.5792(6) 0.70660(19) 0.0361(10) Uani 1 1 d . . . . .
N2 N 0.4226(2) 0.7696(6) 0.67187(19) 0.0369(11) Uani 1 1 d . . . . .
C10 C 0.2071(3) 0.6156(8) 0.5831(2) 0.0426(14) Uani 1 1 d . . . . .
N5 N 0.1459(2) 0.5540(7) 0.5806(2) 0.0442(12) Uani 1 1 d . . . . .
Cl1S Cl 0.3668(5) 1.1781(10) 0.9726(3) 0.111(3) Uani 0.5 1 d . . P A -1
C1 C 0.3489(3) 0.6746(7) 0.6599(2) 0.0325(12) Uani 1 1 d . . . . .
N3 N 0.5183(2) 0.9373(6) 0.6557(2) 0.0395(11) Uani 1 1 d . . . . .
C19 C 0.4540(3) 0.8685(7) 0.6273(2) 0.0329(12) Uani 1 1 d . . . . .
N4 N 0.4653(3) 0.7713(6) 0.7301(2) 0.0454(13) Uani 1 1 d . . . . .
C2 C 0.2637(3) 0.4804(8) 0.7096(2) 0.0407(14) Uani 1 1 d . . . . .
C11 C 0.0715(3) 0.4843(11) 0.5826(3) 0.059(2) Uani 1 1 d . . . . .
C7 C 0.2606(4) 0.3125(9) 0.6855(3) 0.0569(18) Uani 1 1 d . . . . .
C20 C 0.5219(3) 0.8751(8) 0.7177(3) 0.0460(15) Uani 1 1 d . . . . .
H20 H 0.561014 0.904459 0.747807 0.055 Uiso 1 1 calc R . . . .
C21 C 0.5723(3) 1.0568(8) 0.6269(3) 0.0561(18) Uani 1 1 d . . . . .
H21A H 0.609065 0.993517 0.602028 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.599511 1.120237 0.660561 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.544051 1.135867 0.599103 0.084 Uiso 1 1 calc GR . . . .
C16 C 0.0599(5) 0.3219(13) 0.5573(3) 0.081(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4400(6) 1.0335(15) 0.9287(7) 0.253(8) Uani 0.5 1 d . . P A 1
Cl2S Cl 0.2732(6) 1.1880(14) 0.8603(5) 0.179(4) Uani 0.5 1 d . . P A -1
Cl3S Cl 0.4145(9) 1.0099(9) 0.8635(9) 0.272(8) Uani 0.5 1 d . . P A -1
Cl3 Cl 0.3361(9) 1.0744(16) 0.8339(3) 0.203(6) Uani 0.5 1 d . . P A 1
C3 C 0.2024(4) 0.5467(10) 0.7432(3) 0.0562(17) Uani 1 1 d . . . . .
C6 C 0.1934(5) 0.2152(10) 0.6938(4) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.189879 0.103217 0.677454 0.100 Uiso 1 1 calc R . . . .
C9 C 0.3283(5) 0.2392(9) 0.6500(4) 0.088(3) Uani 1 1 d . . . . .
H9A H 0.346852 0.323765 0.620010 0.132 Uiso 1 1 calc GR . . . .
H9B H 0.311944 0.137471 0.626647 0.132 Uiso 1 1 calc GR . . . .
H9C H 0.369465 0.209737 0.680513 0.132 Uiso 1 1 calc GR . . . .
C8 C 0.2073(5) 0.7237(10) 0.7713(4) 0.084(3) Uani 1 1 d . . . . .
H8A H 0.252421 0.731734 0.799758 0.126 Uiso 1 1 calc GR . . . .
H8B H 0.161395 0.746843 0.795208 0.126 Uiso 1 1 calc GR . . . .
H8C H 0.211371 0.806861 0.736982 0.126 Uiso 1 1 calc GR . . . .
C4 C 0.1366(4) 0.4473(13) 0.7502(3) 0.085(3) Uani 1 1 d . . . . .
H4 H 0.094669 0.493046 0.771962 0.101 Uiso 1 1 calc R . . . .
C12 C 0.0149(4) 0.5847(15) 0.6095(4) 0.085(3) Uani 1 1 d . . . . .
C5 C 0.1318(6) 0.2861(13) 0.7265(4) 0.094(3) Uani 1 1 d . . . . .
H5 H 0.086776 0.221520 0.731965 0.113 Uiso 1 1 calc R . . . .
C15 C -0.0156(7) 0.2534(16) 0.5608(5) 0.133(6) Uani 1 1 d . . . . .
H15 H -0.027138 0.142740 0.545701 0.160 Uiso 1 1 calc R . . . .
C1S C 0.3408(7) 1.0585(12) 0.9083(5) 0.103(4) Uani 1 1 d . . . . .
C18 C 0.1235(7) 0.2214(11) 0.5275(5) 0.121(4) Uani 1 1 d . . . . .
H18A H 0.153492 0.296540 0.500859 0.181 Uiso 1 1 calc GR . . . .
H18B H 0.101432 0.130022 0.501404 0.181 Uiso 1 1 calc GR . . . .
H18C H 0.156732 0.172845 0.561077 0.181 Uiso 1 1 calc GR . . . .
C14 C -0.0723(7) 0.357(2) 0.5875(5) 0.160(9) Uani 1 1 d . . . . .
H14 H -0.122978 0.314919 0.587973 0.192 Uiso 1 1 calc R . . . .
C13 C -0.0589(5) 0.514(2) 0.6126(4) 0.139(6) Uani 1 1 d . . . . .
H13 H -0.098648 0.575449 0.631833 0.167 Uiso 1 1 calc R . . . .
C17 C 0.0321(6) 0.7607(12) 0.6348(5) 0.124(4) Uani 1 1 d . . . . .
H17A H 0.066972 0.752564 0.671915 0.186 Uiso 1 1 calc GR . . . .
H17B H -0.015437 0.815270 0.647061 0.186 Uiso 1 1 calc GR . . . .
H17C H 0.055974 0.828144 0.601741 0.186 Uiso 1 1 calc GR . . . .
Cl4 Cl 0.3047(9) 1.2125(13) 0.9531(7) 0.260(7) Uani 0.5 1 d . . P A 1
H1S H 0.312(4) 0.974(9) 0.915(3) 0.07(2) 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
Pt1 S1 2.3120(14) . ?
Pt1 Cl1 2.3664(12) . ?
Pt1 C10 1.921(6) . ?
Pt1 C1 1.999(5) . ?
S1 C19 1.685(5) . ?
N1 C1 1.252(6) . ?
N1 C2 1.410(6) . ?
N2 C1 1.478(6) . ?
N2 C19 1.323(6) . ?
N2 N4 1.389(5) . ?
C10 N5 1.154(6) . ?
N5 C11 1.388(7) . ?
Cl1S Cl2 1.929(16) . ?
Cl1S C1S 1.667(11) . ?
Cl1S Cl4 1.161(15) . ?
N3 C19 1.345(6) . ?
N3 C20 1.366(6) . ?
N3 C21 1.449(7) . ?
N4 C20 1.292(7) . ?
C2 C7 1.390(8) . ?
C2 C3 1.377(8) . ?
C11 C16 1.371(11) . ?
C11 C12 1.375(10) . ?
C7 C6 1.393(10) . ?
C7 C9 1.505(10) . ?
C16 C15 1.404(12) . ?
C16 C18 1.489(12) . ?
Cl2 Cl3S 1.413(16) . ?
Cl2 C1S 1.753(14) . ?
Cl2S Cl3 1.508(13) . ?
Cl2S C1S 1.807(14) . ?
Cl2S Cl4 1.983(16) . ?
Cl3S Cl3 1.544(15) . ?
Cl3S C1S 1.632(13) . ?
Cl3 C1S 1.541(11) . ?
C3 C8 1.488(9) . ?
C3 C4 1.377(9) . ?
C6 C5 1.384(12) . ?
C4 C5 1.341(11) . ?
C12 C13 1.381(11) . ?
C12 C17 1.484(12) . ?
C15 C14 1.391(19) . ?
C1S Cl4 1.640(13) . ?
C14 C13 1.337(19) . ?

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
S1 Pt1 Cl1 86.45(5) . . ?
C10 Pt1 S1 175.01(15) . . ?
C10 Pt1 Cl1 88.63(15) . . ?
C10 Pt1 C1 95.5(2) . . ?
C1 Pt1 S1 89.46(15) . . ?
C1 Pt1 Cl1 175.91(15) . . ?
C19 S1 Pt1 94.56(19) . . ?
C1 N1 C2 124.1(4) . . ?
C19 N2 C1 122.4(4) . . ?
C19 N2 N4 112.4(4) . . ?
N4 N2 C1 125.2(4) . . ?
N5 C10 Pt1 169.7(5) . . ?
C10 N5 C11 175.5(6) . . ?
C1S Cl1S Cl2 57.8(5) . . ?
Cl4 Cl1S Cl2 125.1(8) . . ?
Cl4 Cl1S C1S 68.2(7) . . ?
N1 C1 Pt1 138.2(4) . . ?
N1 C1 N2 112.0(4) . . ?
N2 C1 Pt1 109.8(3) . . ?
C19 N3 C20 106.3(4) . . ?
C19 N3 C21 127.0(4) . . ?
C20 N3 C21 126.7(4) . . ?
N2 C19 S1 123.2(4) . . ?
N2 C19 N3 105.8(4) . . ?
N3 C19 S1 130.9(4) . . ?
C20 N4 N2 102.4(4) . . ?
C7 C2 N1 120.9(6) . . ?
C3 C2 N1 118.4(5) . . ?
C3 C2 C7 120.4(6) . . ?
C16 C11 N5 117.9(7) . . ?
C16 C11 C12 125.0(7) . . ?
C12 C11 N5 117.1(7) . . ?
C2 C7 C6 118.9(8) . . ?
C2 C7 C9 120.3(6) . . ?
C6 C7 C9 120.8(7) . . ?
N4 C20 N3 113.1(4) . . ?
C11 C16 C15 116.7(10) . . ?
C11 C16 C18 122.3(7) . . ?
C15 C16 C18 120.9(10) . . ?
Cl3S Cl2 Cl1S 109.5(8) . . ?
Cl3S Cl2 C1S 61.0(6) . . ?
C1S Cl2 Cl1S 53.6(5) . . ?
Cl3 Cl2S C1S 54.5(5) . . ?
Cl3 Cl2S Cl4 103.1(6) . . ?
C1S Cl2S Cl4 51.0(5) . . ?
Cl2 Cl3S Cl3 125.2(8) . . ?
Cl2 Cl3S C1S 69.8(7) . . ?
Cl3 Cl3S C1S 57.9(6) . . ?
Cl2S Cl3 Cl3S 132.1(8) . . ?
Cl2S Cl3 C1S 72.7(7) . . ?
C1S Cl3 Cl3S 63.9(6) . . ?
C2 C3 C8 120.2(6) . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 C8 120.6(7) . . ?
C5 C6 C7 119.6(8) . . ?
C5 C4 C3 121.5(9) . . ?
C11 C12 C13 117.2(11) . . ?
C11 C12 C17 121.6(7) . . ?
C13 C12 C17 121.2(10) . . ?
C4 C5 C6 120.4(8) . . ?
C14 C15 C16 117.5(12) . . ?
Cl1S C1S Cl2 68.6(7) . . ?
Cl1S C1S Cl2S 106.4(7) . . ?
Cl2 C1S Cl2S 142.8(7) . . ?
Cl3S C1S Cl1S 112.6(10) . . ?
Cl3S C1S Cl2 49.2(7) . . ?
Cl3S C1S Cl2S 108.3(8) . . ?
Cl3S C1S Cl4 143.0(8) . . ?
Cl3 C1S Cl1S 139.0(7) . . ?
Cl3 C1S Cl2 105.6(9) . . ?
Cl3 C1S Cl2S 52.8(6) . . ?
Cl3 C1S Cl3S 58.2(7) . . ?
Cl3 C1S Cl4 119.6(11) . . ?
Cl4 C1S Cl1S 41.1(6) . . ?
Cl4 C1S Cl2 109.1(9) . . ?
Cl4 C1S Cl2S 70.0(8) . . ?
C13 C14 C15 124.3(11) . . ?
C14 C13 C12 119.2(12) . . ?
Cl1S Cl4 Cl2S 122.4(9) . . ?
Cl1S Cl4 C1S 70.7(8) . . ?
C1S Cl4 Cl2S 58.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 2038577'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2020-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 Cl N4 Pt S'
_chemical_formula_sum            'C22 H23 Cl N4 Pt S'
_chemical_formula_weight         606.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 Cl N4 Pt S'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.2546(18)
_cell_length_b                   15.9382(14)
_cell_length_c                   7.3011(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.247(8)
_cell_angle_gamma                90
_cell_volume                     2231.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      31.1110
_cell_measurement_theta_min      3.4150
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.421
_diffrn_reflns_theta_min         3.080
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  28.00   1.00    7.96    --   16.86  38.00-120.00   37
  2  ω     49.00  76.00   1.00    7.96    --   16.86  38.00-120.00   27
  3  ω      2.00  43.00   1.00    7.96    --   16.86 -57.00-180.00   41
  4  ω     58.00 105.00   1.00    7.96    --   16.86-178.00  90.00   47
  5  ω     57.00 106.00   1.00    7.96    --   16.86 178.00 -30.00   49
  6  ω    -57.00  27.00   1.00    7.96    --   16.86 -57.00  90.00   84
  7  ω    -69.00   7.00   1.00    7.96    --  -14.99 -19.00 120.00   76
  8  ω    -14.00  19.00   1.00    7.96    --  -14.99 -99.00 -60.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0068297000
_diffrn_orient_matrix_UB_12      0.0426343000
_diffrn_orient_matrix_UB_13      0.0199486000
_diffrn_orient_matrix_UB_21      -0.0353166000
_diffrn_orient_matrix_UB_22      -0.0055105000
_diffrn_orient_matrix_UB_23      -0.0341756000
_diffrn_orient_matrix_UB_31      -0.0083867000
_diffrn_orient_matrix_UB_32      -0.0116822000
_diffrn_orient_matrix_UB_33      0.0893116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5702
_reflns_number_total             6738
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0128P)²+0.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H9A(0.042) H9B(0.042) H9C(0.042) H22A(0.027) H22B(0.027)
 H22C(0.027) H4(0.027) H6(0.027) H8A(0.04) H8B(0.04) H8C(0.04) H18A(0.043)
 H18B(0.043) H18C(0.043) H21(0.023) H5(0.032) H15(0.028) H20(0.022) H13(0.028)
 H14(0.029) H17A(0.04) H17B(0.04) H17C(0.04)
 Fixed X: H9A(0.345616) H9B(0.302173) H9C(0.332148) H22A(0.6145)
 H22B(0.605481) H22C(0.572784) H4(0.083148) H6(0.179636) H8A(0.216274)
 H8B(0.145912) H8C(0.216917) H18A(0.246683) H18B(0.207059) H18C(0.235426)
 H21(0.41628) H5(0.077745) H15(0.085845) H20(0.531248) H13(-0.02048) H14(-
 0.017473) H17A(0.098919) H17B(0.036476) H17C(0.1134)
 Fixed Y: H9A(0.458934) H9B(0.460674) H9C(0.375581) H22A(0.400671)
 H22B(0.321782) H22C(0.407937) H4(0.368881) H6(0.461511) H8A(0.264216)
 H8B(0.306555) H8C(0.352156) H18A(0.697669) H18B(0.691481) H18C(0.610018)
 H21(0.238665) H5(0.435553) H15(0.714437) H20(0.225447) H13(0.631326)
 H14(0.700827) H17A(0.504378) H17B(0.560696) H17C(0.590912)
 Fixed Z: H9A(0.109467) H9B(-0.08287) H9C(-0.00215) H22A(0.744548)
 H22B(0.868409) H22C(0.918472) H4(0.338232) H6(-0.081236) H8A(0.558746)
 H8B(0.600226) H8C(0.655063) H18A(0.13357) H18B(-0.063318) H18C(0.038021)
 H21(0.45903) H5(0.055313) H15(-0.057657) H20(0.630089) H13(0.353254)
 H14(0.0755) H17A(0.568268) H17B(0.617226) H17C(0.666485)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.34620(2) 0.52136(2) 0.57542(2) 0.01102(4) Uani 1 1 d . . . . .
S1 S 0.45623(4) 0.50614(5) 0.72792(10) 0.01542(15) Uani 1 1 d . . . . .
Cl1 Cl 0.34525(4) 0.65985(4) 0.69619(10) 0.02078(16) Uani 1 1 d . . . . .
N4 N 0.20451(14) 0.57721(15) 0.3918(3) 0.0172(5) Uani 1 1 d . . . . .
C10 C 0.25589(17) 0.54742(18) 0.4540(4) 0.0150(6) Uani 1 1 d . . . . .
N2 N 0.41686(13) 0.36198(15) 0.5569(3) 0.0137(5) Uani 1 1 d . . . . .
N3 N 0.51926(13) 0.35036(16) 0.7074(3) 0.0156(5) Uani 1 1 d . . . . .
N1 N 0.31387(13) 0.35277(15) 0.3850(3) 0.0142(5) Uani 1 1 d . . . . .
C1 C 0.35263(16) 0.40214(18) 0.4855(3) 0.0134(6) Uani 1 1 d . . . . .
C19 C 0.46637(16) 0.40345(18) 0.6648(3) 0.0131(6) Uani 1 1 d . . . . .
C9 C 0.31264(19) 0.4287(2) 0.0277(4) 0.0278(8) Uani 1 1 d . . . . .
H9A H 0.345616 0.458934 0.109467 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.302173 0.460674 -0.082870 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.332148 0.375581 -0.002150 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.58351(16) 0.37204(19) 0.8193(4) 0.0179(6) Uani 1 1 d . . . . .
H22A H 0.614500 0.400671 0.744548 0.027 Uiso 1 1 calc GR . . . .
H22B H 0.605481 0.321782 0.868409 0.027 Uiso 1 1 calc GR . . . .
H22C H 0.572784 0.407937 0.918472 0.027 Uiso 1 1 calc GR . . . .
C2 C 0.24932(15) 0.37791(17) 0.2971(3) 0.0128(6) Uani 1 1 d . . . . .
C7 C 0.24633(17) 0.41462(19) 0.1203(4) 0.0182(6) Uani 1 1 d . . . . .
C16 C 0.14725(17) 0.65457(18) 0.1384(4) 0.0193(6) Uani 1 1 d . . . . .
C11 C 0.14357(16) 0.61250(18) 0.3058(4) 0.0166(6) Uani 1 1 d . . . . .
C4 C 0.12422(18) 0.38083(19) 0.2856(4) 0.0225(7) Uani 1 1 d . . . . .
H4 H 0.083148 0.368881 0.338232 0.027 Uiso 1 1 calc R . . . .
C6 C 0.18201(18) 0.4360(2) 0.0337(4) 0.0228(7) Uani 1 1 d . . . . .
H6 H 0.179636 0.461511 -0.081236 0.027 Uiso 1 1 calc R . . . .
C8 C 0.19206(19) 0.3166(2) 0.5653(4) 0.0266(8) Uani 1 1 d . . . . .
H8A H 0.216274 0.264216 0.558746 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.145912 0.306555 0.600226 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.216917 0.352156 0.655063 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.18745(17) 0.35914(18) 0.3792(4) 0.0168(6) Uani 1 1 d . . . . .
C12 C 0.08186(16) 0.60367(18) 0.3932(4) 0.0168(6) Uani 1 1 d . . . . .
C18 C 0.21526(19) 0.6643(2) 0.0540(4) 0.0289(8) Uani 1 1 d . . . . .
H18A H 0.246683 0.697669 0.133570 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.207059 0.691481 -0.063318 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.235426 0.610018 0.038021 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.44002(17) 0.28018(19) 0.5290(4) 0.0191(6) Uani 1 1 d . . . . .
H21 H 0.416280 0.238665 0.459030 0.023 Uiso 1 1 calc R . . . .
C5 C 0.12063(19) 0.4201(2) 0.1147(4) 0.0263(7) Uani 1 1 d . . . . .
H5 H 0.077745 0.435553 0.055313 0.032 Uiso 1 1 calc R . . . .
C15 C 0.08551(19) 0.68676(19) 0.0544(4) 0.0234(7) Uani 1 1 d . . . . .
H15 H 0.085845 0.714437 -0.057657 0.028 Uiso 1 1 calc R . . . .
C20 C 0.50325(17) 0.27309(19) 0.6228(4) 0.0184(6) Uani 1 1 d . . . . .
H20 H 0.531248 0.225447 0.630089 0.022 Uiso 1 1 calc R . . . .
C13 C 0.02171(18) 0.63690(19) 0.3018(4) 0.0236(7) Uani 1 1 d . . . . .
H13 H -0.020480 0.631326 0.353254 0.028 Uiso 1 1 calc R . . . .
C14 C 0.02335(18) 0.67854(19) 0.1340(4) 0.0238(7) Uani 1 1 d . . . . .
H14 H -0.017473 0.700827 0.075500 0.029 Uiso 1 1 calc R . . . .
C17 C 0.08274(19) 0.5610(2) 0.5781(4) 0.0267(7) Uani 1 1 d . . . . .
H17A H 0.098919 0.504378 0.568268 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.036476 0.560696 0.617226 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.113400 0.590912 0.666485 0.040 Uiso 1 1 calc GR . . . .


_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 S1 2.3141(8) . ?
Pt1 Cl1 2.3776(7) . ?
Pt1 C10 1.924(3) . ?
Pt1 C1 2.018(3) . ?
S1 C19 1.716(3) . ?
N4 C10 1.152(4) . ?
N4 C11 1.397(4) . ?
N2 C1 1.447(4) . ?
N2 C19 1.352(4) . ?
N2 C21 1.399(4) . ?
N3 C19 1.339(4) . ?
N3 C22 1.460(4) . ?
N3 C20 1.399(4) . ?
N1 C1 1.271(4) . ?
N1 C2 1.404(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C7 1.515(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2 C7 1.413(4) . ?
C2 C3 1.414(4) . ?
C7 C6 1.381(4) . ?
C16 C11 1.402(4) . ?
C16 C18 1.505(5) . ?
C16 C15 1.385(4) . ?
C11 C12 1.406(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(4) . ?
C4 C5 1.392(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C3 1.514(4) . ?
C12 C13 1.388(4) . ?
C12 C17 1.510(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.346(4) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.384(5) . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.396(4) . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
S1 Pt1 Cl1 87.51(3) . . ?
C10 Pt1 S1 173.50(9) . . ?
C10 Pt1 Cl1 86.17(9) . . ?
C10 Pt1 C1 97.65(12) . . ?
C1 Pt1 S1 88.69(9) . . ?
C1 Pt1 Cl1 176.08(8) . . ?
C19 S1 Pt1 95.29(10) . . ?
C10 N4 C11 176.5(3) . . ?
N4 C10 Pt1 167.9(3) . . ?
C19 N2 C1 121.8(2) . . ?
C19 N2 C21 108.9(2) . . ?
C21 N2 C1 129.3(2) . . ?
C19 N3 C22 124.6(2) . . ?
C19 N3 C20 108.8(3) . . ?
C20 N3 C22 126.6(3) . . ?
C1 N1 C2 122.4(2) . . ?
N2 C1 Pt1 112.03(19) . . ?
N1 C1 Pt1 136.1(2) . . ?
N1 C1 N2 111.8(2) . . ?
N2 C19 S1 122.1(2) . . ?
N3 C19 S1 130.0(2) . . ?
N3 C19 N2 107.9(2) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C2 C7 119.7(3) . . ?
N1 C2 C3 119.4(2) . . ?
C7 C2 C3 120.6(3) . . ?
C2 C7 C9 120.2(3) . . ?
C6 C7 C9 121.1(3) . . ?
C6 C7 C2 118.7(3) . . ?
C11 C16 C18 121.4(3) . . ?
C15 C16 C11 117.0(3) . . ?
C15 C16 C18 121.6(3) . . ?
N4 C11 C16 118.5(3) . . ?
N4 C11 C12 117.7(2) . . ?
C16 C11 C12 123.8(3) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C2 C3 C8 119.5(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C8 122.1(3) . . ?
C11 C12 C17 120.7(3) . . ?
C13 C12 C11 116.5(3) . . ?
C13 C12 C17 122.9(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C21 H21 126.6 . . ?
C20 C21 N2 106.8(3) . . ?
C20 C21 H21 126.6 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
N3 C20 H20 126.2 . . ?
C21 C20 N3 107.7(3) . . ?
C21 C20 H20 126.2 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.205
_oxdiff_exptl_absorpt_empirical_full_min 0.711
