#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:29:20 +0200 (Sat 05 de Aug de 2023) $
#$Revision: 285503 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/94/7159435.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_7159435
loop_
_publ_author_name
'Moreno-Rodriguez, Nazaret'
'Borrego, L. Gabriel'
'Recio, Rocío'
'Valdivia, Victoria'
'Nicasio, M. Carmen'
'Álvarez, Eleuterio'
'Khiar, Noureddine'
'Fernández, Inmaculada'
_publ_section_title
;
 Synthesis and characterization of enantiopure chiral NH₂/SO
 palladium complexes.
;
_journal_issue                   28
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5827
_journal_page_last               5839
_journal_paper_doi               10.1039/d3ob00816a
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 H17 Cl2 N O Pd S'
_chemical_formula_sum            'C18 H17 Cl2 N O Pd S'
_chemical_formula_weight         472.68
_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_method           SHELXL-2016/6
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.562(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6204(8)
_cell_length_b                   6.6213(3)
_cell_length_c                   22.7235(14)
_cell_measurement_reflns_used    6495
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.69
_cell_measurement_theta_min      2.54
_cell_volume                     1889.91(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.794
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17292
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.675
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         2.538
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5483
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details
; 
 Flack x determined using 1273 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+33.4822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.551
_reflns_Friedel_fraction_full    0.530
_reflns_Friedel_fraction_max     0.530
_reflns_number_gt                4024
_reflns_number_total             4598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00816a2.cif
_cod_data_source_block           13_Sc_Ss
_cod_depositor_comments
'Adding full bibliography for 7159420--7159436.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7159435
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.934
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
Pd1 Pd 0.48053(11) 0.6013(2) 0.72938(5) 0.0290(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3536(3) 0.6251(9) 0.79606(17) 0.0348(11) Uani 1 1 d . U . . .
Cl2 Cl 0.6108(4) 0.5145(8) 0.8026(2) 0.0377(13) Uani 1 1 d . U . . .
S1 S 0.5934(4) 0.6085(11) 0.66131(18) 0.0374(11) Uani 1 1 d . . . . .
O1 O 0.6359(11) 0.421(2) 0.6405(6) 0.046(4) Uani 1 1 d . . . . .
N1 N 0.3634(11) 0.666(2) 0.6616(6) 0.033(4) Uani 1 1 d . . . . .
H1A H 0.304854 0.589130 0.665880 0.040 Uiso 1 1 calc R U . . .
H1B H 0.344397 0.798040 0.663625 0.040 Uiso 1 1 calc R U . . .
C1 C 0.5136(15) 0.725(3) 0.6019(8) 0.043(3) Uani 1 1 d . U . . .
H1C H 0.508457 0.872085 0.608356 0.052 Uiso 1 1 calc R U . . .
H1D H 0.543797 0.700693 0.563926 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4030(13) 0.624(4) 0.6019(7) 0.042(3) Uani 1 1 d . U . . .
H2 H 0.413042 0.474401 0.598550 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3232(16) 0.690(3) 0.5514(8) 0.044(2) Uani 1 1 d . U . . .
C4 C 0.3014(16) 0.556(3) 0.5034(8) 0.047(3) Uani 1 1 d . U . . .
H4 H 0.341715 0.435665 0.501903 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2231(15) 0.598(4) 0.4589(8) 0.049(3) Uani 1 1 d . U . . .
H5 H 0.208497 0.503072 0.427676 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1635(17) 0.781(3) 0.4587(9) 0.046(2) Uani 1 1 d . U . . .
C7 C 0.0809(17) 0.828(3) 0.4148(9) 0.048(3) Uani 1 1 d . U . . .
H7 H 0.063837 0.737290 0.382845 0.057 Uiso 1 1 calc R U . . .
C8 C 0.0247(18) 1.005(3) 0.4178(9) 0.049(3) Uani 1 1 d . U . . .
H8 H -0.032976 1.032835 0.388967 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0510(15) 1.141(4) 0.4619(8) 0.050(3) Uani 1 1 d . U . . .
H9 H 0.012930 1.265089 0.462312 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1315(14) 1.103(4) 0.5056(8) 0.048(3) Uani 1 1 d . U . . .
H10 H 0.148254 1.198732 0.536166 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1890(17) 0.921(3) 0.5051(9) 0.045(2) Uani 1 1 d . U . . .
C12 C 0.2714(17) 0.872(3) 0.5502(9) 0.044(3) Uani 1 1 d . U . . .
H12 H 0.291076 0.968789 0.580197 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6973(17) 0.781(3) 0.6809(9) 0.043(3) Uani 1 1 d . U . . .
C14 C 0.8019(15) 0.713(3) 0.6739(8) 0.043(3) Uani 1 1 d . U . . .
H14 H 0.814714 0.584239 0.657550 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8869(18) 0.847(3) 0.6924(9) 0.046(3) Uani 1 1 d . U . . .
H15 H 0.958377 0.811917 0.687233 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8651(18) 1.018(3) 0.7165(9) 0.048(3) Uani 1 1 d . U . . .
H16 H 0.923748 1.100930 0.730587 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7680(15) 1.089(4) 0.7235(8) 0.049(3) Uani 1 1 d . U . . .
H17 H 0.759329 1.218189 0.740842 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6808(17) 0.973(3) 0.7050(9) 0.045(3) Uani 1 1 d . U . . .
H18 H 0.610796 1.021871 0.708424 0.054 Uiso 1 1 calc R U . . .
Pd2 Pd 0.28622(10) 0.1358(2) 0.75624(5) 0.0282(4) Uani 1 1 d . . . . .
Cl3 Cl 0.3946(3) 0.1570(7) 0.68000(16) 0.0287(11) Uani 1 1 d . U . . .
Cl4 Cl 0.1359(4) 0.1423(18) 0.6932(2) 0.082(2) Uani 1 1 d . U . . .
S2 S 0.2002(3) 0.1072(10) 0.83648(17) 0.0302(10) Uani 1 1 d . . . . .
O2 O 0.1737(10) -0.092(2) 0.8553(6) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.4212(10) 0.122(3) 0.8140(5) 0.032(3) Uani 1 1 d . . . . .
H2A H 0.464577 0.024153 0.801392 0.038 Uiso 1 1 calc R U . . .
H2B H 0.456158 0.241451 0.813033 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3051(13) 0.202(3) 0.8895(7) 0.030(3) Uani 1 1 d . U . . .
H19A H 0.317355 0.347697 0.883610 0.036 Uiso 1 1 calc R U . . .
H19B H 0.287909 0.178947 0.930555 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4017(13) 0.078(3) 0.8759(6) 0.029(2) Uani 1 1 d . U . . .
H20 H 0.380186 -0.067667 0.877226 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5037(13) 0.099(3) 0.9166(6) 0.031(2) Uani 1 1 d . U . . .
C22 C 0.5748(15) -0.058(3) 0.9150(8) 0.033(2) Uani 1 1 d . U . . .
H22 H 0.556478 -0.174484 0.891721 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6759(16) -0.046(3) 0.9485(8) 0.035(2) Uani 1 1 d . U . . .
C24 C 0.7517(15) -0.204(3) 0.9463(8) 0.040(3) Uani 1 1 d . U . . .
H24 H 0.735226 -0.321451 0.923012 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8504(16) -0.185(3) 0.9789(8) 0.043(3) Uani 1 1 d . U . . .
H25 H 0.902877 -0.286483 0.976802 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8721(17) -0.018(3) 1.0140(9) 0.044(3) Uani 1 1 d . U . . .
H26 H 0.938638 -0.012121 1.037367 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8049(13) 0.137(4) 1.0173(7) 0.042(2) Uani 1 1 d . U . . .
H27 H 0.824191 0.251732 1.041135 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7014(13) 0.125(4) 0.9832(7) 0.037(2) Uani 1 1 d . U . . .
C29 C 0.6284(15) 0.282(3) 0.9836(8) 0.038(2) Uani 1 1 d . U . . .
H29 H 0.645972 0.399351 1.006767 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5303(15) 0.270(3) 0.9506(8) 0.034(2) Uani 1 1 d . U . . .
H30 H 0.481069 0.378937 0.951201 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0902(16) 0.269(3) 0.8411(8) 0.037(3) Uani 1 1 d . U . . .
C32 C 0.0025(14) 0.182(3) 0.8632(7) 0.040(3) Uani 1 1 d . U . . .
H32 H 0.005015 0.047741 0.877750 0.047 Uiso 1 1 calc R U . . .
C33 C -0.0904(17) 0.299(3) 0.8635(9) 0.043(3) Uani 1 1 d . U . . .
H33 H -0.151465 0.245546 0.879195 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0924(17) 0.488(3) 0.8414(9) 0.045(3) Uani 1 1 d . U . . .
H34 H -0.156101 0.564760 0.840595 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0022(14) 0.575(3) 0.8194(8) 0.044(3) Uani 1 1 d . U . . .
H35 H -0.002665 0.708670 0.804552 0.053 Uiso 1 1 calc R U . . .
C36 C 0.0850(17) 0.456(3) 0.8207(8) 0.039(3) Uani 1 1 d . U . . .
H36 H 0.146784 0.510210 0.805873 0.047 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Pd1 S1 86.4(4) . . ?
N1 Pd1 Cl2 177.3(5) . . ?
S1 Pd1 Cl2 92.75(18) . . ?
N1 Pd1 Cl1 89.1(4) . . ?
S1 Pd1 Cl1 173.7(2) . . ?
Cl2 Pd1 Cl1 92.01(17) . . ?
O1 S1 C13 110.3(9) . . ?
O1 S1 C1 108.8(9) . . ?
C13 S1 C1 105.3(10) . . ?
O1 S1 Pd1 119.7(7) . . ?
C13 S1 Pd1 110.7(7) . . ?
C1 S1 Pd1 100.7(7) . . ?
C2 N1 Pd1 110.7(11) . . ?
C2 N1 H1A 109.5 . . ?
Pd1 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
Pd1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C2 C1 S1 104.9(13) . . ?
C2 C1 H1C 110.8 . . ?
S1 C1 H1C 110.8 . . ?
C2 C1 H1D 110.8 . . ?
S1 C1 H1D 110.8 . . ?
H1C C1 H1D 108.8 . . ?
N1 C2 C3 111.8(15) . . ?
N1 C2 C1 107.2(15) . . ?
C3 C2 C1 114.0(17) . . ?
N1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C12 C3 C4 118.6(18) . . ?
C12 C3 C2 123.3(19) . . ?
C4 C3 C2 118.1(18) . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C11 119(2) . . ?
C7 C6 C5 123(2) . . ?
C11 C6 C5 118.3(19) . . ?
C8 C7 C6 120(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 121(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 120(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 119(2) . . ?
C10 C11 C12 121.9(19) . . ?
C6 C11 C12 119(2) . . ?
C3 C12 C11 121.8(19) . . ?
C3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C18 C13 C14 120(2) . . ?
C18 C13 S1 123.3(16) . . ?
C14 C13 S1 116.4(16) . . ?
C13 C14 C15 117(2) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 H14 121.6 . . ?
C16 C15 C14 119(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 126(2) . . ?
C15 C16 H16 116.9 . . ?
C17 C16 H16 116.9 . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C13 119(2) . . ?
C17 C18 H18 120.7 . . ?
C13 C18 H18 120.7 . . ?
N2 Pd2 S2 85.0(4) . . ?
N2 Pd2 Cl4 178.3(7) . . ?
S2 Pd2 Cl4 94.28(19) . . ?
N2 Pd2 Cl3 88.1(4) . . ?
S2 Pd2 Cl3 173.01(17) . . ?
Cl4 Pd2 Cl3 92.58(18) . . ?
O2 S2 C31 109.5(9) . . ?
O2 S2 C19 107.1(8) . . ?
C31 S2 C19 106.2(9) . . ?
O2 S2 Pd2 118.0(6) . . ?
C31 S2 Pd2 116.6(7) . . ?
C19 S2 Pd2 97.6(5) . . ?
C20 N2 Pd2 114.4(10) . . ?
C20 N2 H2A 108.7 . . ?
Pd2 N2 H2A 108.7 . . ?
C20 N2 H2B 108.7 . . ?
Pd2 N2 H2B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
C20 C19 S2 103.1(11) . . ?
C20 C19 H19A 111.2 . . ?
S2 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
S2 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
N2 C20 C21 110.5(13) . . ?
N2 C20 C19 107.2(13) . . ?
C21 C20 C19 118.3(14) . . ?
N2 C20 H20 106.7 . . ?
C21 C20 H20 106.7 . . ?
C19 C20 H20 106.7 . . ?
C22 C21 C30 120.4(16) . . ?
C22 C21 C20 115.6(17) . . ?
C30 C21 C20 123.8(17) . . ?
C21 C22 C23 119.7(18) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C28 C23 C24 119.9(18) . . ?
C28 C23 C22 119.6(18) . . ?
C24 C23 C22 120.5(18) . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 120(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 124(2) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C26 C27 C28 118(2) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C23 119.6(16) . . ?
C29 C28 C27 121(2) . . ?
C23 C28 C27 119.3(19) . . ?
C30 C29 C28 120.7(18) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C21 120.0(18) . . ?
C29 C30 H30 120.0 . . ?
C21 C30 H30 120.0 . . ?
C36 C31 C32 120(2) . . ?
C36 C31 S2 124.1(17) . . ?
C32 C31 S2 115.4(15) . . ?
C31 C32 C33 117.9(19) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 120(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 122(2) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 116(2) . . ?
C36 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
C31 C36 C35 124(2) . . ?
C31 C36 H36 117.8 . . ?
C35 C36 H36 117.8 . . ?
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 N1 2.073(14) . ?
Pd1 S1 2.202(4) . ?
Pd1 Cl2 2.296(5) . ?
Pd1 Cl1 2.314(4) . ?
S1 O1 1.450(14) . ?
S1 C13 1.76(2) . ?
S1 C1 1.78(2) . ?
N1 C2 1.52(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1 C2 1.55(3) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.52(3) . ?
C2 H2 1.0000 . ?
C3 C12 1.37(3) . ?
C3 C4 1.41(3) . ?
C4 C5 1.37(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.43(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.41(3) . ?
C6 C11 1.42(3) . ?
C7 C8 1.38(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.36(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.42(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.41(3) . ?
C13 C14 1.42(3) . ?
C14 C15 1.42(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.30(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.34(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Pd2 N2 2.049(12) . ?
Pd2 S2 2.219(4) . ?
Pd2 Cl4 2.264(5) . ?
Pd2 Cl3 2.314(4) . ?
S2 O2 1.434(14) . ?
S2 C31 1.77(2) . ?
S2 C19 1.813(17) . ?
N2 C20 1.481(18) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C19 C20 1.53(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.52(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.38(3) . ?
C21 C30 1.40(3) . ?
C22 C23 1.42(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.40(3) . ?
C23 C24 1.43(3) . ?
C24 C25 1.39(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.34(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.46(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(3) . ?
C29 C30 1.39(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.32(3) . ?
C31 C32 1.38(3) . ?
C32 C33 1.41(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.41(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.35(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl3 0.91 2.48 3.298(16) 149.9 1_565
N2 H2A Cl1 0.91 2.99 3.41(2) 110.2 1_545
N2 H2B Cl1 0.91 2.86 3.46(2) 124.3 .
N2 H2B Cl2 0.91 2.69 3.562(19) 161.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C1 C2 84.3(14) . . . . ?
C13 S1 C1 C2 -157.5(13) . . . . ?
Pd1 S1 C1 C2 -42.4(13) . . . . ?
Pd1 N1 C2 C3 -174.1(14) . . . . ?
Pd1 N1 C2 C1 -48.4(19) . . . . ?
S1 C1 C2 N1 59.9(18) . . . . ?
S1 C1 C2 C3 -175.8(15) . . . . ?
N1 C2 C3 C12 45(3) . . . . ?
C1 C2 C3 C12 -77(2) . . . . ?
N1 C2 C3 C4 -134.7(19) . . . . ?
C1 C2 C3 C4 103(2) . . . . ?
C12 C3 C4 C5 -6(3) . . . . ?
C2 C3 C4 C5 173.9(18) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C5 C6 C7 -179(2) . . . . ?
C4 C5 C6 C11 2(3) . . . . ?
C11 C6 C7 C8 -2(3) . . . . ?
C5 C6 C7 C8 179(2) . . . . ?
C6 C7 C8 C9 3(3) . . . . ?
C7 C8 C9 C10 -2(3) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C6 1(3) . . . . ?
C9 C10 C11 C12 -178.6(19) . . . . ?
C7 C6 C11 C10 0(3) . . . . ?
C5 C6 C11 C10 179.7(19) . . . . ?
C7 C6 C11 C12 179.1(19) . . . . ?
C5 C6 C11 C12 -1(3) . . . . ?
C4 C3 C12 C11 7(3) . . . . ?
C2 C3 C12 C11 -173.3(19) . . . . ?
C10 C11 C12 C3 176(2) . . . . ?
C6 C11 C12 C3 -3(3) . . . . ?
O1 S1 C13 C18 -177.3(16) . . . . ?
C1 S1 C13 C18 65.5(19) . . . . ?
Pd1 S1 C13 C18 -42.5(19) . . . . ?
O1 S1 C13 C14 -0.2(18) . . . . ?
C1 S1 C13 C14 -117.5(16) . . . . ?
Pd1 S1 C13 C14 134.5(13) . . . . ?
C18 C13 C14 C15 0(3) . . . . ?
S1 C13 C14 C15 -176.8(15) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 C13 2(3) . . . . ?
C14 C13 C18 C17 -2(3) . . . . ?
S1 C13 C18 C17 174.5(15) . . . . ?
O2 S2 C19 C20 72.0(12) . . . . ?
C31 S2 C19 C20 -171.1(11) . . . . ?
Pd2 S2 C19 C20 -50.5(11) . . . . ?
Pd2 N2 C20 C21 -172.1(13) . . . . ?
Pd2 N2 C20 C19 -41.9(18) . . . . ?
S2 C19 C20 N2 60.9(15) . . . . ?
S2 C19 C20 C21 -173.4(13) . . . . ?
N2 C20 C21 C22 -77(2) . . . . ?
C19 C20 C21 C22 159.3(15) . . . . ?
N2 C20 C21 C30 98.7(19) . . . . ?
C19 C20 C21 C30 -25(2) . . . . ?
C30 C21 C22 C23 0(3) . . . . ?
C20 C21 C22 C23 175.7(15) . . . . ?
C21 C22 C23 C28 1(3) . . . . ?
C21 C22 C23 C24 -178.3(17) . . . . ?
C28 C23 C24 C25 0(3) . . . . ?
C22 C23 C24 C25 178.8(17) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C24 C23 C28 C29 177.8(17) . . . . ?
C22 C23 C28 C29 -1(3) . . . . ?
C24 C23 C28 C27 -1(3) . . . . ?
C22 C23 C28 C27 -179.9(16) . . . . ?
C26 C27 C28 C29 -178.8(18) . . . . ?
C26 C27 C28 C23 0(3) . . . . ?
C23 C28 C29 C30 1(3) . . . . ?
C27 C28 C29 C30 179.5(16) . . . . ?
C28 C29 C30 C21 0(3) . . . . ?
C22 C21 C30 C29 -1(3) . . . . ?
C20 C21 C30 C29 -175.7(16) . . . . ?
O2 S2 C31 C36 -172.0(17) . . . . ?
C19 S2 C31 C36 72.7(19) . . . . ?
Pd2 S2 C31 C36 -35(2) . . . . ?
O2 S2 C31 C32 2.2(17) . . . . ?
C19 S2 C31 C32 -113.2(15) . . . . ?
Pd2 S2 C31 C32 139.4(12) . . . . ?
C36 C31 C32 C33 -1(3) . . . . ?
S2 C31 C32 C33 -175.0(14) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C32 C31 C36 C35 0(3) . . . . ?
S2 C31 C36 C35 173.9(16) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
