#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:26:00 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060163.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060163
loop_
_publ_author_name
'Popov, Roman A.'
'Mikherdov, Alexander S.'
'Novikov, Alexander S.'
'Myznikov, Leonid V.'
'Boyarskiy, Vadim P.'
_publ_section_title
;
 PdII- and PtII-mediated coupling of aryl isocyanides with N-heterocyclic
 thiones
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1785
_journal_page_last               1789
_journal_paper_doi               10.1039/D0NJ05386D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C22 H23 Cl N4 Pd S'
_chemical_formula_sum            'C22 H23 Cl N4 Pd S'
_chemical_formula_weight         517.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.298(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9266(2)
_cell_length_b                   12.2058(3)
_cell_length_c                   18.2152(5)
_cell_measurement_reflns_used    11312
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.1180
_cell_measurement_theta_min      3.3430
_cell_volume                     2206.96(9)
_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)'
_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_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_source                   'Enhance (Mo) X-ray Source'
_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_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_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
_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_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_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0298
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05386d3.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7060163--7060166.cif.'
_cod_original_cell_volume        2206.97(10)
_cod_database_code               7060163
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 Cl N4 Pd S'
_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.
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 . . . .
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'
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) . . ?
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) . ?
