# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_a
_database_code_depnum_ccdc_archive 'CCDC 1914874'
loop_
_audit_author_name
_audit_author_address
'luo qi'
;WuHan University
China
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H13 Br2 Cl3 N2 Pd S2'
_chemical_formula_weight         742.03

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0437(4)
_cell_length_b                   17.3496(7)
_cell_length_c                   14.6181(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.3250(10)
_cell_angle_gamma                90
_cell_volume                     2403.74(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.953
_cell_measurement_theta_max      26.294

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    4.619
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.295
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8  Quest CMOS diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 'CCD area detector'
_diffrn_reflns_number            18896
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         26.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4872
_reflns_number_gt                4329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SAINT (V8.30A)'
_computing_cell_refinement       'Bruker SAINT (V8.30A)'
_computing_data_reduction        'Bruker SAINT (V8.30A)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+3.7882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4872
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.15943(2) 0.05979(2) 0.35094(2) 0.02428(7) Uani 1 1 d . . . . .
C1 C 0.1392(3) 0.30286(17) 0.3415(2) 0.0350(7) Uani 1 1 d . . . . .
N1 N -0.0453(2) 0.03411(13) 0.33305(16) 0.0252(5) Uani 1 1 d . . . . .
Br1 Br 0.21906(4) 0.40099(2) 0.37468(3) 0.04960(10) Uani 1 1 d . . . . .
S1 S -0.03862(9) 0.29381(4) 0.28283(6) 0.03660(17) Uani 1 1 d . . . . .
Cl1 Cl 0.39571(7) 0.07820(4) 0.37722(6) 0.03772(17) Uani 1 1 d . . . . .
S2 S -0.29991(9) 0.08914(5) 0.04424(6) 0.04223(19) Uani 1 1 d . . . . .
C2 C 0.2075(3) 0.23406(16) 0.3601(2) 0.0308(6) Uani 1 1 d . . . . .
H2 H 0.303998 0.228919 0.391995 0.037 Uiso 1 1 calc R U . . .
N2 N 0.1848(2) -0.05558(13) 0.39930(17) 0.0295(5) Uani 1 1 d . . . . .
Br2 Br -0.29548(6) 0.02381(3) -0.15491(3) 0.07001(14) Uani 1 1 d . . . . .
C4 C -0.0213(3) 0.19412(16) 0.2815(2) 0.0300(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5451(2) 0.21052(13) 0.77111(17) 0.1404(8) Uani 1 1 d . . . . .
C3 C 0.1138(3) 0.17042(16) 0.3251(2) 0.0289(6) Uani 1 1 d . . . . .
Cl3 Cl 0.42047(18) 0.30771(9) 0.60897(10) 0.0963(5) Uani 1 1 d . . . . .
C5 C -0.1492(3) 0.14609(16) 0.2318(2) 0.0301(6) Uani 1 1 d . . . . .
H5 H -0.232959 0.178158 0.222379 0.036 Uiso 1 1 calc R U . . .
C11 C -0.2914(3) 0.05393(19) 0.2973(2) 0.0381(7) Uani 1 1 d . . . . .
H11 H -0.370344 0.084464 0.268751 0.046 Uiso 1 1 calc R U . . .
C10 C -0.1609(3) 0.07612(16) 0.2907(2) 0.0276(6) Uani 1 1 d . . . . .
C9 C -0.2083(4) 0.06988(19) -0.0337(2) 0.0435(8) Uani 1 1 d . . . . .
C8 C -0.0715(4) 0.0874(2) 0.0039(3) 0.0465(8) Uani 1 1 d . . . . .
H8 H -0.006861 0.081437 -0.028775 0.056 Uiso 1 1 calc R U . . .
C7 C -0.0369(4) 0.11614(19) 0.0994(2) 0.0398(7) Uani 1 1 d . . . . .
H7 H 0.054186 0.130566 0.136462 0.048 Uiso 1 1 calc R U . . .
C6 C -0.1473(3) 0.12086(16) 0.1324(2) 0.0315(6) Uani 1 1 d . . . . .
C12 C -0.3046(3) -0.0116(2) 0.3447(2) 0.0403(7) Uani 1 1 d . . . . .
H12 H -0.391002 -0.024806 0.350787 0.048 Uiso 1 1 calc R U . . .
C13 C -0.1865(3) -0.05906(17) 0.3843(2) 0.0317(6) Uani 1 1 d . . . . .
C14 C -0.0582(3) -0.03411(16) 0.37628(19) 0.0262(5) Uani 1 1 d . . . . .
C15 C 0.0643(3) -0.08162(16) 0.41173(19) 0.0271(6) Uani 1 1 d . . . . .
C17 C 0.2999(4) -0.17101(19) 0.4733(3) 0.0444(8) Uani 1 1 d . . . . .
H17 H 0.381887 -0.200436 0.493314 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1800(4) -0.19766(17) 0.4866(2) 0.0389(7) Uani 1 1 d . . . . .
H18 H 0.180057 -0.244973 0.516535 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0558(3) -0.15307(16) 0.4548(2) 0.0316(6) Uani 1 1 d . . . . .
C20 C -0.0757(4) -0.17622(18) 0.4624(2) 0.0378(7) Uani 1 1 d . . . . .
H20 H -0.082438 -0.223551 0.490457 0.045 Uiso 1 1 calc R U . . .
C21 C -0.1904(3) -0.13134(19) 0.4301(2) 0.0382(7) Uani 1 1 d . . . . .
H21 H -0.274310 -0.147612 0.437753 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4096(5) 0.2723(3) 0.7169(3) 0.0666(12) Uani 1 1 d . . . . .
H22A H 0.412075 0.314925 0.760397 0.080 Uiso 1 1 calc R U . . .
H22B H 0.320542 0.245591 0.704493 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2993(3) -0.09937(17) 0.4296(2) 0.0367(7) Uani 1 1 d . . . . .
H16 H 0.382061 -0.081759 0.421376 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C3 1.981(3) . ?
Pd1 N1 2.034(2) . ?
Pd1 N2 2.110(2) . ?
Pd1 Cl1 2.2974(7) . ?
C1 C2 1.359(4) . ?
C1 S1 1.713(3) . ?
C1 Br1 1.876(3) . ?
N1 C10 1.337(4) . ?
N1 C14 1.368(4) . ?
S1 C4 1.739(3) . ?
S2 C9 1.718(4) . ?
S2 C6 1.734(3) . ?
C2 C3 1.431(4) . ?
N2 C16 1.326(4) . ?
N2 C15 1.359(4) . ?
Br2 C9 1.875(3) . ?
C4 C3 1.358(4) . ?
C4 C5 1.502(4) . ?
Cl4 C22 1.707(5) . ?
Cl3 C22 1.730(5) . ?
C5 C10 1.515(4) . ?
C5 C6 1.524(4) . ?
C11 C12 1.361(5) . ?
C11 C10 1.400(4) . ?
C9 C8 1.335(5) . ?
C8 C7 1.414(5) . ?
C7 C6 1.350(4) . ?
C12 C13 1.401(4) . ?
C13 C14 1.401(4) . ?
C13 C21 1.429(4) . ?
C14 C15 1.428(4) . ?
C15 C19 1.406(4) . ?
C17 C18 1.363(5) . ?
C17 C16 1.397(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.420(4) . ?
C20 C21 1.340(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
C3 Pd1 N1 91.58(11) . . ?
C3 Pd1 N2 167.95(10) . . ?
N1 Pd1 N2 80.79(9) . . ?
C3 Pd1 Cl1 93.33(9) . . ?
N1 Pd1 Cl1 174.93(7) . . ?
N2 Pd1 Cl1 94.16(7) . . ?
C2 C1 S1 113.2(2) . . ?
C2 C1 Br1 126.9(2) . . ?
S1 C1 Br1 119.88(18) . . ?
C10 N1 C14 119.1(2) . . ?
C10 N1 Pd1 128.75(19) . . ?
C14 N1 Pd1 112.10(18) . . ?
C1 S1 C4 90.28(14) . . ?
C9 S2 C6 91.09(16) . . ?
C1 C2 C3 112.2(3) . . ?
C16 N2 C15 118.5(3) . . ?
C16 N2 Pd1 130.6(2) . . ?
C15 N2 Pd1 110.26(18) . . ?
C3 C4 C5 128.4(3) . . ?
C3 C4 S1 112.6(2) . . ?
C5 C4 S1 119.0(2) . . ?
C4 C3 C2 111.8(3) . . ?
C4 C3 Pd1 121.0(2) . . ?
C2 C3 Pd1 126.6(2) . . ?
C4 C5 C10 112.6(2) . . ?
C4 C5 C6 110.0(2) . . ?
C10 C5 C6 109.8(2) . . ?
C12 C11 C10 121.1(3) . . ?
N1 C10 C11 120.5(3) . . ?
N1 C10 C5 118.8(2) . . ?
C11 C10 C5 120.7(3) . . ?
C8 C9 S2 112.7(3) . . ?
C8 C9 Br2 125.5(3) . . ?
S2 C9 Br2 121.6(2) . . ?
C9 C8 C7 111.7(3) . . ?
C6 C7 C8 114.3(3) . . ?
C7 C6 C5 128.9(3) . . ?
C7 C6 S2 110.1(2) . . ?
C5 C6 S2 120.9(2) . . ?
C11 C12 C13 119.3(3) . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C21 124.0(3) . . ?
C14 C13 C21 118.6(3) . . ?
N1 C14 C13 122.4(3) . . ?
N1 C14 C15 117.7(2) . . ?
C13 C14 C15 119.8(3) . . ?
N2 C15 C19 122.8(3) . . ?
N2 C15 C14 117.2(2) . . ?
C19 C15 C14 119.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
C17 C18 C19 119.6(3) . . ?
C15 C19 C18 117.0(3) . . ?
C15 C19 C20 118.7(3) . . ?
C18 C19 C20 124.3(3) . . ?
C21 C20 C19 121.4(3) . . ?
C20 C21 C13 121.5(3) . . ?
Cl4 C22 Cl3 111.4(3) . . ?
N2 C16 C17 122.3(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
C2 C1 S1 C4 -0.8(2) . . . . ?
Br1 C1 S1 C4 -179.83(19) . . . . ?
S1 C1 C2 C3 0.6(3) . . . . ?
Br1 C1 C2 C3 179.6(2) . . . . ?
C1 S1 C4 C3 0.8(2) . . . . ?
C1 S1 C4 C5 -177.0(2) . . . . ?
C5 C4 C3 C2 177.0(3) . . . . ?
S1 C4 C3 C2 -0.5(3) . . . . ?
C5 C4 C3 Pd1 -11.5(4) . . . . ?
S1 C4 C3 Pd1 170.99(14) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 Pd1 -171.0(2) . . . . ?
C3 C4 C5 C10 46.9(4) . . . . ?
S1 C4 C5 C10 -135.7(2) . . . . ?
C3 C4 C5 C6 -76.0(4) . . . . ?
S1 C4 C5 C6 101.4(2) . . . . ?
C14 N1 C10 C11 5.2(4) . . . . ?
Pd1 N1 C10 C11 -170.8(2) . . . . ?
C14 N1 C10 C5 -172.1(2) . . . . ?
Pd1 N1 C10 C5 11.8(4) . . . . ?
C12 C11 C10 N1 -1.6(5) . . . . ?
C12 C11 C10 C5 175.7(3) . . . . ?
C4 C5 C10 N1 -44.3(3) . . . . ?
C6 C5 C10 N1 78.8(3) . . . . ?
C4 C5 C10 C11 138.4(3) . . . . ?
C6 C5 C10 C11 -98.6(3) . . . . ?
C6 S2 C9 C8 -0.9(3) . . . . ?
C6 S2 C9 Br2 175.8(2) . . . . ?
S2 C9 C8 C7 1.1(4) . . . . ?
Br2 C9 C8 C7 -175.5(2) . . . . ?
C9 C8 C7 C6 -0.7(4) . . . . ?
C8 C7 C6 C5 177.6(3) . . . . ?
C8 C7 C6 S2 0.1(4) . . . . ?
C4 C5 C6 C7 21.2(4) . . . . ?
C10 C5 C6 C7 -103.3(4) . . . . ?
C4 C5 C6 S2 -161.5(2) . . . . ?
C10 C5 C6 S2 74.0(3) . . . . ?
C9 S2 C6 C7 0.5(2) . . . . ?
C9 S2 C6 C5 -177.3(2) . . . . ?
C10 C11 C12 C13 -2.5(5) . . . . ?
C11 C12 C13 C14 2.8(4) . . . . ?
C11 C12 C13 C21 -176.0(3) . . . . ?
C10 N1 C14 C13 -4.9(4) . . . . ?
Pd1 N1 C14 C13 171.8(2) . . . . ?
C10 N1 C14 C15 173.4(2) . . . . ?
Pd1 N1 C14 C15 -9.9(3) . . . . ?
C12 C13 C14 N1 0.9(4) . . . . ?
C21 C13 C14 N1 179.7(3) . . . . ?
C12 C13 C14 C15 -177.4(3) . . . . ?
C21 C13 C14 C15 1.4(4) . . . . ?
C16 N2 C15 C19 -0.4(4) . . . . ?
Pd1 N2 C15 C19 -171.9(2) . . . . ?
C16 N2 C15 C14 -178.5(3) . . . . ?
Pd1 N2 C15 C14 10.0(3) . . . . ?
N1 C14 C15 N2 -0.4(4) . . . . ?
C13 C14 C15 N2 178.0(2) . . . . ?
N1 C14 C15 C19 -178.6(2) . . . . ?
C13 C14 C15 C19 -0.2(4) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
N2 C15 C19 C18 0.8(4) . . . . ?
C14 C15 C19 C18 178.9(3) . . . . ?
N2 C15 C19 C20 -178.4(3) . . . . ?
C14 C15 C19 C20 -0.3(4) . . . . ?
C17 C18 C19 C15 -1.1(4) . . . . ?
C17 C18 C19 C20 178.1(3) . . . . ?
C15 C19 C20 C21 -0.4(4) . . . . ?
C18 C19 C20 C21 -179.6(3) . . . . ?
C19 C20 C21 C13 1.6(5) . . . . ?
C12 C13 C21 C20 176.6(3) . . . . ?
C14 C13 C21 C20 -2.1(4) . . . . ?
C15 N2 C16 C17 0.2(5) . . . . ?
Pd1 N2 C16 C17 169.7(2) . . . . ?
C18 C17 C16 N2 -0.5(5) . . . . ?

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
C2 H2 Cl1 0.93 2.80 3.261(3) 111.4 .
C8 H8 Br1 0.93 3.06 3.971(4) 167.5 4_565
C22 H22A Cl1 0.97 2.56 3.529(4) 174.2 4_566
C16 H16 Cl1 0.93 2.86 3.392(3) 117.3 .

_refine_diff_density_max         0.999
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_x_Dimer-Pd
_database_code_depnum_ccdc_archive 'CCDC 1914875'
loop_
_audit_author_name
_audit_author_address
'luo qi'
;WuHan University
China
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Cl8 N4 O4 Pd2 S4'
_chemical_formula_weight         1409.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1706(4)
_cell_length_b                   10.5573(5)
_cell_length_c                   14.9910(7)
_cell_angle_alpha                77.438(2)
_cell_angle_beta                 76.466(2)
_cell_angle_gamma                71.907(2)
_cell_volume                     1324.73(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      66.60

_exptl_crystal_description       stick
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    11.082
_shelx_estimated_absorpt_T_min   0.121
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4063
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17425
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         66.640
_diffrn_reflns_theta_full        66.640
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4608
_reflns_number_gt                4433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+0.9589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4608
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
PD1 Pd 0.94406(2) 0.67522(2) 0.49255(2) 0.01637(14) Uani 1 1 d . . . . .
CL1 Cl 1.20765(14) 0.21366(11) 1.02803(7) 0.0405(3) Uani 1 1 d . . . . .
N1 N 0.8263(3) 0.6656(3) 0.6255(2) 0.0182(6) Uani 1 1 d . . . . .
O1 O 0.3029(3) 0.8152(3) 0.79943(18) 0.0244(6) Uani 1 1 d . . . . .
C1 C 1.4212(4) 0.5179(4) 0.5201(2) 0.0215(7) Uani 1 1 d . . . . .
S1 S 1.35988(10) 0.49438(9) 0.64041(6) 0.0209(2) Uani 1 1 d . . . . .
CL2 Cl 1.05263(10) 0.70800(9) 0.33592(6) 0.0232(2) Uani 1 1 d . . . . .
N2 N 0.7169(4) 0.7624(3) 0.4653(2) 0.0207(6) Uani 1 1 d . . . . .
O2 O 0.1981(3) 0.9276(3) 0.6221(2) 0.0339(7) Uani 1 1 d . . . . .
C2 C 1.2931(4) 0.5752(4) 0.4745(2) 0.0208(7) Uani 1 1 d . . . . .
H2 H 1.304938 0.596120 0.408700 0.025 Uiso 1 1 calc R U . . .
S2 S 1.09819(11) 0.33344(10) 0.84747(6) 0.0266(2) Uani 1 1 d . . . . .
C5 C 1.0496(4) 0.5569(4) 0.7056(2) 0.0197(7) Uani 1 1 d . . . . .
C4 C 1.1626(4) 0.5563(4) 0.6279(3) 0.0203(7) Uani 1 1 d . . . . .
CL4 Cl 0.60356(16) 0.35335(14) 0.93968(9) 0.0528(3) Uani 1 1 d . . . . .
C3 C 1.1487(4) 0.5989(4) 0.5315(3) 0.0192(7) Uani 1 1 d . . . . .
CL3 Cl 0.6102(2) 0.11887(19) 0.86241(12) 0.0791(5) Uani 1 1 d . . . . .
C6 C 1.0988(4) 0.4978(4) 0.7974(2) 0.0212(7) Uani 1 1 d . . . . .
C7 C 1.1535(4) 0.5555(4) 0.8507(3) 0.0256(8) Uani 1 1 d . . . . .
H7 H 1.162820 0.645132 0.834556 0.031 Uiso 1 1 calc R U . . .
C8 C 1.1953(4) 0.4682(4) 0.9331(3) 0.0272(8) Uani 1 1 d . . . . .
H8 H 1.235116 0.492914 0.977893 0.033 Uiso 1 1 calc R U . . .
C9 C 1.1720(4) 0.3479(4) 0.9398(2) 0.0265(8) Uani 1 1 d . . . . .
C10 C 0.8828(4) 0.6139(4) 0.7053(2) 0.0195(7) Uani 1 1 d . . . . .
C11 C 0.7773(4) 0.6186(4) 0.7917(2) 0.0247(8) Uani 1 1 d . . . . .
H11 H 0.816956 0.578481 0.847397 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6216(4) 0.6786(4) 0.7972(3) 0.0261(8) Uani 1 1 d . . . . .
H12 H 0.554186 0.681629 0.855882 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5614(4) 0.7366(4) 0.7143(2) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.6692(4) 0.7247(4) 0.6308(2) 0.0193(7) Uani 1 1 d . . . . .
C15 C 0.4009(4) 0.8054(4) 0.7148(3) 0.0236(8) Uani 1 1 d . . . . .
C16 C 0.3453(4) 0.8562(4) 0.6329(3) 0.0227(8) Uani 1 1 d . . . . .
C17 C 0.4530(4) 0.8399(4) 0.5461(3) 0.0220(8) Uani 1 1 d . . . . .
C18 C 0.6109(4) 0.7775(4) 0.5456(2) 0.0203(7) Uani 1 1 d . . . . .
C19 C 0.4027(5) 0.8852(4) 0.4595(3) 0.0264(8) Uani 1 1 d . . . . .
H19 H 0.295534 0.927168 0.457033 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5100(5) 0.8680(4) 0.3792(3) 0.0285(9) Uani 1 1 d . . . . .
H20 H 0.477663 0.897266 0.320584 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6664(5) 0.8073(4) 0.3843(3) 0.0245(8) Uani 1 1 d . . . . .
H21 H 0.740039 0.797323 0.328200 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2849(5) 0.9348(5) 0.8366(3) 0.0393(10) Uani 1 1 d . . . . .
H22A H 0.260991 1.015550 0.788820 0.047 Uiso 1 1 calc R U . . .
H22B H 0.382594 0.930283 0.856131 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1551(5) 0.9432(5) 0.9177(3) 0.0417(11) Uani 1 1 d . . . . .
H23A H 0.057188 0.956424 0.896699 0.063 Uiso 1 1 calc R U . . .
H23B H 0.146818 1.019435 0.947803 0.063 Uiso 1 1 calc R U . . .
H23C H 0.175649 0.859425 0.962106 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0654(5) 0.9059(5) 0.6892(3) 0.0322(9) Uani 1 1 d . . . . .
H24A H 0.047262 0.956170 0.741212 0.039 Uiso 1 1 calc R U . . .
H24B H 0.082021 0.808781 0.714548 0.039 Uiso 1 1 calc R U . . .
C25 C -0.0722(5) 0.9562(5) 0.6395(3) 0.0341(9) Uani 1 1 d . . . . .
H25A H -0.089176 1.053047 0.616564 0.051 Uiso 1 1 calc R U . . .
H25B H -0.165493 0.940618 0.682707 0.051 Uiso 1 1 calc R U . . .
H25C H -0.051142 0.907712 0.587109 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6011(6) 0.2924(6) 0.8386(3) 0.0541(14) Uani 1 1 d . . . . .
H26A H 0.504447 0.344035 0.814276 0.065 Uiso 1 1 calc R U . . .
H26B H 0.690925 0.306798 0.790099 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PD1 C3 1.970(4) . ?
PD1 N1 2.030(3) . ?
PD1 N2 2.097(3) . ?
PD1 CL2 2.3218(9) . ?
CL1 C9 1.721(4) . ?
N1 C10 1.352(5) . ?
N1 C14 1.371(5) . ?
O1 C15 1.375(4) . ?
O1 C22 1.437(5) . ?
C1 C1 1.395(7) 2_866 ?
C1 C2 1.404(5) . ?
C1 S1 1.746(4) . ?
S1 C4 1.763(4) . ?
N2 C21 1.338(5) . ?
N2 C18 1.364(5) . ?
O2 C16 1.354(5) . ?
O2 C24 1.430(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
S2 C9 1.730(4) . ?
S2 C6 1.735(4) . ?
C5 C4 1.365(5) . ?
C5 C10 1.460(5) . ?
C5 C6 1.493(5) . ?
C4 C3 1.441(5) . ?
CL4 C26 1.778(6) . ?
CL3 C26 1.767(7) . ?
C6 C7 1.360(6) . ?
C7 C8 1.425(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.331(6) . ?
C8 H8 0.9500 . ?
C10 C11 1.423(5) . ?
C11 C12 1.361(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(5) . ?
C13 C15 1.424(5) . ?
C14 C18 1.432(5) . ?
C15 C16 1.375(6) . ?
C16 C17 1.446(5) . ?
C17 C18 1.391(5) . ?
C17 C19 1.414(5) . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.486(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.510(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
C3 PD1 N1 92.95(14) . . ?
C3 PD1 N2 173.87(13) . . ?
N1 PD1 N2 81.38(12) . . ?
C3 PD1 CL2 93.36(11) . . ?
N1 PD1 CL2 172.94(9) . . ?
N2 PD1 CL2 92.18(9) . . ?
C10 N1 C14 118.7(3) . . ?
C10 N1 PD1 128.9(2) . . ?
C14 N1 PD1 112.4(2) . . ?
C15 O1 C22 114.6(3) . . ?
C1 C1 C2 127.5(4) 2_866 . ?
C1 C1 S1 121.7(4) 2_866 . ?
C2 C1 S1 110.8(3) . . ?
C1 S1 C4 91.32(17) . . ?
C21 N2 C18 118.6(3) . . ?
C21 N2 PD1 130.2(3) . . ?
C18 N2 PD1 111.1(2) . . ?
C16 O2 C24 121.7(3) . . ?
C3 C2 C1 115.5(3) . . ?
C3 C2 H2 122.2 . . ?
C1 C2 H2 122.2 . . ?
C9 S2 C6 90.47(18) . . ?
C4 C5 C10 124.3(3) . . ?
C4 C5 C6 118.3(3) . . ?
C10 C5 C6 117.4(3) . . ?
C5 C4 C3 130.0(3) . . ?
C5 C4 S1 119.0(3) . . ?
C3 C4 S1 111.0(3) . . ?
C2 C3 C4 111.3(3) . . ?
C2 C3 PD1 127.0(3) . . ?
C4 C3 PD1 121.7(3) . . ?
C7 C6 C5 128.1(3) . . ?
C7 C6 S2 111.0(3) . . ?
C5 C6 S2 120.8(3) . . ?
C6 C7 C8 113.3(4) . . ?
C6 C7 H7 123.3 . . ?
C8 C7 H7 123.3 . . ?
C9 C8 C7 112.0(4) . . ?
C9 C8 H8 124.0 . . ?
C7 C8 H8 124.0 . . ?
C8 C9 CL1 126.9(3) . . ?
C8 C9 S2 113.2(3) . . ?
CL1 C9 S2 119.9(2) . . ?
N1 C10 C11 119.1(3) . . ?
N1 C10 C5 121.8(3) . . ?
C11 C10 C5 119.0(3) . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 116.4(3) . . ?
C14 C13 C15 121.4(3) . . ?
C12 C13 C15 122.2(3) . . ?
N1 C14 C13 124.3(3) . . ?
N1 C14 C18 118.0(3) . . ?
C13 C14 C18 117.8(3) . . ?
C16 C15 O1 121.3(3) . . ?
C16 C15 C13 120.6(3) . . ?
O1 C15 C13 118.0(3) . . ?
O2 C16 C15 127.5(3) . . ?
O2 C16 C17 113.6(3) . . ?
C15 C16 C17 118.9(3) . . ?
C18 C17 C19 117.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C19 C17 C16 121.8(3) . . ?
N2 C18 C17 122.3(3) . . ?
N2 C18 C14 116.9(3) . . ?
C17 C18 C14 120.8(3) . . ?
C20 C19 C17 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C17 C19 H19 120.3 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N2 C21 C20 122.4(4) . . ?
N2 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
O1 C22 C23 107.9(4) . . ?
O1 C22 H22A 110.1 . . ?
C23 C22 H22A 110.1 . . ?
O1 C22 H22B 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C25 106.7(3) . . ?
O2 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
O2 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
CL3 C26 CL4 111.6(3) . . ?
CL3 C26 H26A 109.3 . . ?
CL4 C26 H26A 109.3 . . ?
CL3 C26 H26B 109.3 . . ?
CL4 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?

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
C1 C1 S1 C4 -178.1(5) 2_866 . . . ?
C2 C1 S1 C4 1.9(3) . . . . ?
C1 C1 C2 C3 179.1(5) 2_866 . . . ?
S1 C1 C2 C3 -0.9(4) . . . . ?
C10 C5 C4 C3 -5.0(7) . . . . ?
C6 C5 C4 C3 176.2(4) . . . . ?
C10 C5 C4 S1 175.5(3) . . . . ?
C6 C5 C4 S1 -3.2(5) . . . . ?
C1 S1 C4 C5 177.1(3) . . . . ?
C1 S1 C4 C3 -2.4(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 PD1 -179.1(3) . . . . ?
C5 C4 C3 C2 -177.1(4) . . . . ?
S1 C4 C3 C2 2.3(4) . . . . ?
C5 C4 C3 PD1 1.1(6) . . . . ?
S1 C4 C3 PD1 -179.41(18) . . . . ?
C4 C5 C6 C7 79.9(5) . . . . ?
C10 C5 C6 C7 -99.0(5) . . . . ?
C4 C5 C6 S2 -97.4(4) . . . . ?
C10 C5 C6 S2 83.7(4) . . . . ?
C9 S2 C6 C7 0.1(3) . . . . ?
C9 S2 C6 C5 177.9(3) . . . . ?
C5 C6 C7 C8 -177.7(3) . . . . ?
S2 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 CL1 179.8(3) . . . . ?
C7 C8 C9 S2 -0.1(4) . . . . ?
C6 S2 C9 C8 0.0(3) . . . . ?
C6 S2 C9 CL1 -180.0(2) . . . . ?
C14 N1 C10 C11 1.9(5) . . . . ?
PD1 N1 C10 C11 179.8(3) . . . . ?
C14 N1 C10 C5 -176.2(3) . . . . ?
PD1 N1 C10 C5 1.6(5) . . . . ?
C4 C5 C10 N1 3.4(6) . . . . ?
C6 C5 C10 N1 -177.8(3) . . . . ?
C4 C5 C10 C11 -174.7(4) . . . . ?
C6 C5 C10 C11 4.1(5) . . . . ?
N1 C10 C11 C12 -2.8(6) . . . . ?
C5 C10 C11 C12 175.3(4) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C11 C12 C13 C15 -177.6(4) . . . . ?
C10 N1 C14 C13 0.6(5) . . . . ?
PD1 N1 C14 C13 -177.5(3) . . . . ?
C10 N1 C14 C18 -179.2(3) . . . . ?
PD1 N1 C14 C18 2.6(4) . . . . ?
C12 C13 C14 N1 -2.3(6) . . . . ?
C15 C13 C14 N1 176.7(3) . . . . ?
C12 C13 C14 C18 177.5(3) . . . . ?
C15 C13 C14 C18 -3.5(6) . . . . ?
C22 O1 C15 C16 -90.5(5) . . . . ?
C22 O1 C15 C13 91.6(4) . . . . ?
C14 C13 C15 C16 3.4(6) . . . . ?
C12 C13 C15 C16 -177.6(4) . . . . ?
C14 C13 C15 O1 -178.7(3) . . . . ?
C12 C13 C15 O1 0.2(6) . . . . ?
C24 O2 C16 C15 -31.9(6) . . . . ?
C24 O2 C16 C17 151.2(4) . . . . ?
O1 C15 C16 O2 4.8(6) . . . . ?
C13 C15 C16 O2 -177.4(4) . . . . ?
O1 C15 C16 C17 -178.4(3) . . . . ?
C13 C15 C16 C17 -0.7(6) . . . . ?
O2 C16 C17 C18 175.2(3) . . . . ?
C15 C16 C17 C18 -2.0(6) . . . . ?
O2 C16 C17 C19 -5.2(5) . . . . ?
C15 C16 C17 C19 177.6(4) . . . . ?
C21 N2 C18 C17 -1.2(5) . . . . ?
PD1 N2 C18 C17 176.3(3) . . . . ?
C21 N2 C18 C14 178.3(3) . . . . ?
PD1 N2 C18 C14 -4.2(4) . . . . ?
C19 C17 C18 N2 1.8(6) . . . . ?
C16 C17 C18 N2 -178.7(4) . . . . ?
C19 C17 C18 C14 -177.7(3) . . . . ?
C16 C17 C18 C14 1.9(6) . . . . ?
N1 C14 C18 N2 1.2(5) . . . . ?
C13 C14 C18 N2 -178.7(3) . . . . ?
N1 C14 C18 C17 -179.3(3) . . . . ?
C13 C14 C18 C17 0.8(5) . . . . ?
C18 C17 C19 C20 -0.9(6) . . . . ?
C16 C17 C19 C20 179.6(4) . . . . ?
C17 C19 C20 C21 -0.5(6) . . . . ?
C18 N2 C21 C20 -0.3(6) . . . . ?
PD1 N2 C21 C20 -177.3(3) . . . . ?
C19 C20 C21 N2 1.1(6) . . . . ?
C15 O1 C22 C23 169.5(4) . . . . ?
C16 O2 C24 C25 -157.5(4) . . . . ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.173

