#------------------------------------------------------------------------------
#$Date: 2021-12-02 01:04:06 +0100 (jue 02 de dic de 2021) $
#$Revision: 270968 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/89/7708988.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_7708988
loop_
_publ_author_name
'Huynh, Han Vinh'
'Ong, Hong Lee'
'Ghatak, Kausani'
_publ_section_title
;
 Mixed NHC--thiolato complexes of palladium: understanding the formation
 of di-versus mononuclear complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03714E
_journal_year                    2021
_chemical_formula_sum            'C23 H29 Br2 Cl3 N4 Pd'
_chemical_formula_weight         734.07
_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
_atom_sites_solution_primary     Dual-space
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6178(3)
_cell_length_b                   11.6652(2)
_cell_length_c                   11.9931(3)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.54
_cell_volume                     1367.90(6)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14299
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         3.458
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.050(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7341
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.2973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7111
_reflns_number_total             7341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03714e2.cif
_cod_data_source_block           J308
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708988
_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. 
;
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
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 0.62360(3) 0.40974(3) 0.75879(2) 0.01506(7) Uani 1 1 d . . . . .
Br1 Br 0.61499(6) 0.57601(5) 0.87993(6) 0.02038(14) Uani 0.8421(19) 1 d D U P A
1
Br2 Br 0.65076(6) 0.23121(4) 0.66496(6) 0.02470(16) Uani 0.8421(19) 1 d D U P A
1
Br1A Br 0.6431(5) 0.5312(5) 0.9224(5) 0.0432(10) Uani 0.1579(19) 1 d D U P A 2
Br2A Br 0.6171(3) 0.2783(3) 0.5935(3) 0.0303(9) Uani 0.1579(19) 1 d D U P A 2
N1 N 0.8584(3) 0.5235(3) 0.7197(3) 0.0156(6) Uani 1 1 d . . . . .
N2 N 0.9318(3) 0.4130(3) 0.8790(3) 0.0166(6) Uani 1 1 d . . . . .
N3 N 0.3851(4) 0.2861(3) 0.7831(3) 0.0190(7) Uani 1 1 d . . . . .
N4 N 0.3141(3) 0.3998(3) 0.6281(3) 0.0181(6) Uani 1 1 d . . . . .
C1 C 0.8179(4) 0.4516(3) 0.7887(4) 0.0155(7) Uani 1 1 d . . . . .
C2 C 0.9997(4) 0.5322(3) 0.7676(4) 0.0157(7) Uani 1 1 d . . . . .
C3 C 1.0907(5) 0.5972(3) 0.7342(4) 0.0199(8) Uani 1 1 d . . . . .
H3 H 1.059016 0.647222 0.666330 0.024 Uiso 1 1 calc R U . . .
C4 C 1.2284(5) 0.5851(4) 0.8045(4) 0.0231(8) Uani 1 1 d . . . . .
H4 H 1.292474 0.626895 0.783063 0.028 Uiso 1 1 calc R U . . .
C5 C 1.2765(5) 0.5141(4) 0.9054(4) 0.0243(9) Uani 1 1 d . . . . .
H5 H 1.372108 0.508556 0.951317 0.029 Uiso 1 1 calc R U . . .
C6 C 1.1866(5) 0.4510(4) 0.9401(4) 0.0215(8) Uani 1 1 d . . . . .
H6 H 1.218879 0.402737 1.009349 0.026 Uiso 1 1 calc R U . . .
C7 C 1.0471(4) 0.4613(3) 0.8691(4) 0.0162(7) Uani 1 1 d . . . . .
C8 C 0.7583(4) 0.5882(4) 0.6166(4) 0.0200(8) Uani 1 1 d . . . . .
H8 H 0.665448 0.559456 0.605451 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7771(5) 0.5630(4) 0.4987(4) 0.0259(9) Uani 1 1 d . . . . .
H9A H 0.702237 0.598164 0.430608 0.039 Uiso 1 1 calc R U . . .
H9B H 0.776645 0.479945 0.486355 0.039 Uiso 1 1 calc R U . . .
H9C H 0.864542 0.594881 0.503555 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7618(5) 0.7148(4) 0.6464(4) 0.0280(10) Uani 1 1 d . . . . .
H10A H 0.684137 0.753500 0.584198 0.042 Uiso 1 1 calc R U . . .
H10B H 0.847387 0.748412 0.648778 0.042 Uiso 1 1 calc R U . . .
H10C H 0.756057 0.724304 0.725475 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9264(5) 0.3404(4) 0.9770(4) 0.0216(8) Uani 1 1 d . . . . .
H11 H 0.827686 0.322494 0.956170 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9987(5) 0.2253(4) 0.9829(5) 0.0298(10) Uani 1 1 d . . . . .
H12A H 0.994665 0.179516 1.049917 0.045 Uiso 1 1 calc R U . . .
H12B H 1.094487 0.239067 0.995899 0.045 Uiso 1 1 calc R U . . .
H12C H 0.953188 0.183780 0.906584 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9767(5) 0.4040(5) 1.0971(4) 0.0305(9) Uani 1 1 d . . . . .
H13A H 0.975170 0.352275 1.160960 0.046 Uiso 1 1 calc R U . . .
H13B H 0.916985 0.469813 1.091025 0.046 Uiso 1 1 calc R U . . .
H13C H 1.070368 0.430920 1.116810 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4271(4) 0.3655(4) 0.7225(4) 0.0189(8) Uani 1 1 d . . . . .
C15 C 0.2450(4) 0.2699(3) 0.7274(4) 0.0195(8) Uani 1 1 d . . . . .
C16 C 0.1562(5) 0.1972(4) 0.7543(5) 0.0268(10) Uani 1 1 d . . . . .
H16 H 0.187725 0.146889 0.821965 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0197(6) 0.2023(4) 0.6770(5) 0.0337(12) Uani 1 1 d . . . . .
H17 H -0.044106 0.154375 0.692465 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0277(5) 0.2762(4) 0.5763(5) 0.0337(12) Uani 1 1 d . . . . .
H18 H -0.122257 0.276895 0.525570 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0616(5) 0.3487(4) 0.5493(5) 0.0290(10) Uani 1 1 d . . . . .
H19 H 0.030516 0.398807 0.481523 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1982(5) 0.3430(3) 0.6275(4) 0.0215(9) Uani 1 1 d . . . . .
C21 C 0.4743(5) 0.2291(4) 0.8926(4) 0.0285(9) Uani 1 1 d . . . . .
H21A H 0.460655 0.145987 0.882980 0.043 Uiso 1 1 calc R U . . .
H21B H 0.452862 0.255108 0.960913 0.043 Uiso 1 1 calc R U . . .
H21C H 0.569680 0.247493 0.908066 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3118(5) 0.4879(4) 0.5411(4) 0.0250(9) Uani 1 1 d . . . . .
H22A H 0.244871 0.547028 0.537845 0.038 Uiso 1 1 calc R U . . .
H22B H 0.286305 0.453259 0.460789 0.038 Uiso 1 1 calc R U . . .
H22C H 0.402700 0.522714 0.566059 0.038 Uiso 1 1 calc R U . . .
Cl1S Cl 0.59129(16) 0.28769(12) 0.37870(14) 0.0382(4) Uani 0.858(3) 1 d D U P B
1
Cl2S Cl 0.6584(3) 0.3971(3) 0.1936(2) 0.0520(6) Uani 0.858(3) 1 d D U P B 1
Cl3S Cl 0.4278(3) 0.47572(18) 0.2457(2) 0.0388(5) Uani 0.858(3) 1 d D U P B 1
C1S C 0.5231(7) 0.3540(6) 0.2369(6) 0.0402(9) Uani 0.858(3) 1 d D U P B 1
H1S H 0.461881 0.299035 0.175706 0.048 Uiso 0.858(3) 1 calc R U P B 1
Cl1A Cl 0.4707(11) 0.2620(8) 0.2206(9) 0.0407(14) Uani 0.142(3) 1 d D U P B 2
Cl2A Cl 0.6199(17) 0.3992(18) 0.1609(14) 0.0450(15) Uani 0.142(3) 1 d D U P B 2
Cl3A Cl 0.439(2) 0.4984(14) 0.2747(16) 0.0437(17) Uani 0.142(3) 1 d D U P B 2
C1A C 0.557(3) 0.388(2) 0.281(3) 0.0425(11) Uani 0.142(3) 1 d D U P B 2
H1A H 0.631211 0.377966 0.362738 0.051 Uiso 0.142(3) 1 calc R U P B 2
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'
Br Br -0.2901 2.4595 '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'
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
C1 Pd1 C14 177.87(17) . . ?
C1 Pd1 Br1A 87.41(16) . . ?
C14 Pd1 Br1A 94.62(16) . . ?
C1 Pd1 Br2 89.55(11) . . ?
C14 Pd1 Br2 88.89(12) . . ?
C1 Pd1 Br1 88.56(11) . . ?
C14 Pd1 Br1 93.19(12) . . ?
Br2 Pd1 Br1 172.00(2) . . ?
C1 Pd1 Br2A 89.96(14) . . ?
C14 Pd1 Br2A 88.04(14) . . ?
Br1A Pd1 Br2A 176.65(16) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C8 121.8(3) . . ?
C2 N1 C8 128.0(3) . . ?
C1 N2 C7 109.8(3) . . ?
C1 N2 C11 122.2(3) . . ?
C7 N2 C11 127.7(3) . . ?
C14 N3 C15 110.5(4) . . ?
C14 N3 C21 124.4(4) . . ?
C15 N3 C21 125.1(4) . . ?
C14 N4 C20 111.0(4) . . ?
C14 N4 C22 124.7(4) . . ?
C20 N4 C22 124.2(4) . . ?
N2 C1 N1 107.3(3) . . ?
N2 C1 Pd1 126.7(3) . . ?
N1 C1 Pd1 126.0(3) . . ?
N1 C2 C7 106.4(3) . . ?
N1 C2 C3 132.6(4) . . ?
C7 C2 C3 121.0(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C3 C4 C5 122.3(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 117.4(4) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C2 C7 N2 106.5(3) . . ?
C2 C7 C6 121.4(4) . . ?
N2 C7 C6 132.2(4) . . ?
N1 C8 C10 110.8(4) . . ?
N1 C8 C9 111.3(4) . . ?
C10 C8 C9 113.8(4) . . ?
N1 C8 H8 106.8 . . ?
C10 C8 H8 106.8 . . ?
C9 C8 H8 106.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 111.6(4) . . ?
N2 C11 C12 111.5(3) . . ?
C13 C11 C12 113.5(4) . . ?
N2 C11 H11 106.6 . . ?
C13 C11 H11 106.6 . . ?
C12 C11 H11 106.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N3 106.3(4) . . ?
N4 C14 Pd1 127.6(3) . . ?
N3 C14 Pd1 125.8(3) . . ?
N3 C15 C20 106.7(4) . . ?
N3 C15 C16 131.8(4) . . ?
C20 C15 C16 121.5(4) . . ?
C17 C16 C15 116.4(5) . . ?
C17 C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
C16 C17 C18 122.1(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 116.0(5) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C19 C20 N4 132.0(4) . . ?
C19 C20 C15 122.5(4) . . ?
N4 C20 C15 105.5(4) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl1S C1S Cl3S 109.1(4) . . ?
Cl1S C1S Cl2S 109.5(4) . . ?
Cl3S C1S Cl2S 109.6(4) . . ?
Cl1S C1S H1S 109.6 . . ?
Cl3S C1S H1S 109.6 . . ?
Cl2S C1S H1S 109.6 . . ?
Cl1A C1A Cl3A 110.5(17) . . ?
Cl1A C1A Cl2A 91.7(14) . . ?
Cl3A C1A Cl2A 112.8(18) . . ?
Cl1A C1A H1A 113.4 . . ?
Cl3A C1A H1A 113.4 . . ?
Cl2A C1A H1A 113.4 . . ?
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
Pd1 C1 2.012(4) . ?
Pd1 C14 2.025(4) . ?
Pd1 Br1A 2.363(4) . ?
Pd1 Br2 2.4372(6) . ?
Pd1 Br1 2.4462(6) . ?
Pd1 Br2A 2.486(3) . ?
N1 C1 1.359(5) . ?
N1 C2 1.385(5) . ?
N1 C8 1.485(5) . ?
N2 C1 1.348(5) . ?
N2 C7 1.395(5) . ?
N2 C11 1.468(5) . ?
N3 C14 1.356(5) . ?
N3 C15 1.385(6) . ?
N3 C21 1.447(6) . ?
N4 C14 1.349(5) . ?
N4 C20 1.394(5) . ?
N4 C22 1.459(6) . ?
C2 C7 1.393(6) . ?
C2 C3 1.404(6) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(6) . ?
C6 H6 0.9500 . ?
C8 C10 1.517(6) . ?
C8 C9 1.532(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.520(7) . ?
C11 C12 1.535(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C20 1.395(6) . ?
C15 C16 1.397(6) . ?
C16 C17 1.384(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(7) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl1S C1S 1.748(7) . ?
Cl2S C1S 1.780(7) . ?
Cl3S C1S 1.770(7) . ?
C1S H1S 1.0000 . ?
Cl1A C1A 1.73(2) . ?
Cl2A C1A 1.81(2) . ?
Cl3A C1A 1.77(2) . ?
C1A H1A 1.0000 . ?
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
C7 N2 C1 N1 0.6(5) . . . . ?
C11 N2 C1 N1 174.9(4) . . . . ?
C7 N2 C1 Pd1 179.8(3) . . . . ?
C11 N2 C1 Pd1 -5.9(6) . . . . ?
C2 N1 C1 N2 -0.9(4) . . . . ?
C8 N1 C1 N2 -175.7(4) . . . . ?
C2 N1 C1 Pd1 179.9(3) . . . . ?
C8 N1 C1 Pd1 5.2(5) . . . . ?
C1 N1 C2 C7 0.8(4) . . . . ?
C8 N1 C2 C7 175.2(4) . . . . ?
C1 N1 C2 C3 -177.2(4) . . . . ?
C8 N1 C2 C3 -2.9(7) . . . . ?
N1 C2 C3 C4 179.5(4) . . . . ?
C7 C2 C3 C4 1.7(6) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
N1 C2 C7 N2 -0.4(4) . . . . ?
C3 C2 C7 N2 177.9(4) . . . . ?
N1 C2 C7 C6 -179.3(4) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C1 N2 C7 C2 -0.1(5) . . . . ?
C11 N2 C7 C2 -174.0(4) . . . . ?
C1 N2 C7 C6 178.6(4) . . . . ?
C11 N2 C7 C6 4.7(7) . . . . ?
C5 C6 C7 C2 -0.1(6) . . . . ?
C5 C6 C7 N2 -178.7(4) . . . . ?
C1 N1 C8 C10 108.7(4) . . . . ?
C2 N1 C8 C10 -65.1(5) . . . . ?
C1 N1 C8 C9 -123.6(4) . . . . ?
C2 N1 C8 C9 62.7(5) . . . . ?
C1 N2 C11 C13 -110.5(5) . . . . ?
C7 N2 C11 C13 62.7(6) . . . . ?
C1 N2 C11 C12 121.4(5) . . . . ?
C7 N2 C11 C12 -65.4(6) . . . . ?
C20 N4 C14 N3 0.3(5) . . . . ?
C22 N4 C14 N3 177.8(4) . . . . ?
C20 N4 C14 Pd1 174.5(3) . . . . ?
C22 N4 C14 Pd1 -8.0(6) . . . . ?
C15 N3 C14 N4 -0.2(4) . . . . ?
C21 N3 C14 N4 -178.5(4) . . . . ?
C15 N3 C14 Pd1 -174.5(3) . . . . ?
C21 N3 C14 Pd1 7.2(6) . . . . ?
C14 N3 C15 C20 0.0(4) . . . . ?
C21 N3 C15 C20 178.3(4) . . . . ?
C14 N3 C15 C16 178.9(4) . . . . ?
C21 N3 C15 C16 -2.8(7) . . . . ?
N3 C15 C16 C17 -179.1(4) . . . . ?
C20 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 N4 178.8(4) . . . . ?
C18 C19 C20 C15 -0.1(6) . . . . ?
C14 N4 C20 C19 -179.3(4) . . . . ?
C22 N4 C20 C19 3.1(7) . . . . ?
C14 N4 C20 C15 -0.3(5) . . . . ?
C22 N4 C20 C15 -177.9(4) . . . . ?
N3 C15 C20 C19 179.3(4) . . . . ?
C16 C15 C20 C19 0.3(6) . . . . ?
N3 C15 C20 N4 0.2(4) . . . . ?
C16 C15 C20 N4 -178.8(4) . . . . ?
