# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1919435'
loop_
_audit_author_name
_audit_author_address
'ni and palladium complexes'
;Shanghai University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_audit_creation_date             2019-05-24
_chemical_formula_sum            'C20 H18 Cl N3 O Pd'
_chemical_formula_weight         458.220
_refine_ls_R_factor_all          0.031
_cell_length_a                   10.032(7)
_cell_length_b                   14.426(10)
_cell_length_c                   12.576(9)
_cell_angle_alpha                90.000
_cell_angle_beta                 100.732(8)
_cell_angle_gamma                90.000
_cell_volume                     1788.2(20)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pd ? 1.200
Cl ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pd1 Pd 0.0777(0) 0.0653(0) 0.6511(0) 1.000 4 e ? d Uani 0.03111(14)
Cl1 Cl 0.2909(1) 0.0738(1) 0.6040(1) 1.000 4 e ? d Uani 0.0495(2)
N2 N -0.1155(3) 0.0558(2) 0.6716(2) 1.000 4 e ? d Uani 0.0345(5)
N1 N 0.1423(2) 0.0055(2) 0.7968(2) 1.000 4 e ? d Uani 0.0355(5)
N3 N -0.0085(2) 0.1371(2) 0.5185(2) 1.000 4 e ? d Uani 0.0347(5)
C6 C -0.0785(3) -0.0655(2) 0.8080(3) 1.000 4 e ? d Uani 0.0406(7)
C10 C -0.2932(3) -0.0586(2) 0.6851(3) 1.000 4 e ? d Uani 0.0427(7)
H10A H -0.3520 -0.0315 0.6276 1.000 4 e ? calc Uiso 0.05100
C12 C -0.2017(3) 0.1132(2) 0.6008(2) 1.000 4 e ? d Uani 0.0341(5)
C16 C -0.2179(3) 0.2152(2) 0.4401(2) 1.000 4 e ? d Uani 0.0448(7)
C8 C -0.2539(4) -0.1785(2) 0.8222(3) 1.000 4 e ? d Uani 0.0570(9)
H8A H -0.2851 -0.2291 0.8564 1.000 4 e ? calc Uiso 0.06800
C11 C -0.1625(3) -0.0201(2) 0.7202(2) 1.000 4 e ? d Uani 0.0347(5)
C17 C -0.1424(3) 0.1553(2) 0.5186(2) 1.000 4 e ? d Uani 0.0356(5)
C14 C -0.4093(3) 0.1955(2) 0.5271(3) 1.000 4 e ? d Uani 0.0531(8)
H14A H -0.4988 0.2091 0.5311 1.000 4 e ? calc Uiso 0.06400
C7 C -0.1257(4) -0.1433(2) 0.8568(3) 1.000 4 e ? d Uani 0.0506(7)
H7A H -0.0687 -0.1718 0.9143 1.000 4 e ? calc Uiso 0.06100
C9 C -0.3345(3) -0.1362(2) 0.7350(3) 1.000 4 e ? d Uani 0.0526(8)
H9A H -0.4200 -0.1607 0.7087 1.000 4 e ? calc Uiso 0.06300
C15 C -0.3537(3) 0.2332(2) 0.4462(3) 1.000 4 e ? d Uani 0.0521(8)
H15A H -0.4060 0.2711 0.3948 1.000 4 e ? calc Uiso 0.06200
C13 C -0.3341(3) 0.1363(2) 0.6047(3) 1.000 4 e ? d Uani 0.0441(6)
H13A H -0.3744 0.1122 0.6596 1.000 4 e ? calc Uiso 0.05300
O1 O 0.1144(3) -0.0661(2) 0.9483(2) 1.000 4 e ? d Uani 0.0543(7)
C20 C 0.0517(3) 0.1737(2) 0.4427(2) 1.000 4 e ? d Uani 0.0431(6)
H20A H 0.1422 0.1601 0.4425 1.000 4 e ? calc Uiso 0.05200
C19 C -0.0190(4) 0.2325(2) 0.3634(3) 1.000 4 e ? d Uani 0.0538(8)
H19A H 0.0249 0.2572 0.3109 1.000 4 e ? calc Uiso 0.06500
C3 C 0.2796(3) 0.0082(2) 0.8683(2) 1.000 4 e ? d Uani 0.0432(6)
C18 C -0.1493(4) 0.2537(2) 0.3621(3) 1.000 4 e ? d Uani 0.0557(9)
H18A H -0.1947 0.2938 0.3097 1.000 4 e ? calc Uiso 0.06700
C5 C 0.0605(3) -0.0378(2) 0.8472(2) 1.000 4 e ? d Uani 0.0392(6)
C2 C 0.3729(4) -0.0603(3) 0.8261(4) 1.000 4 e ? d Uani 0.0674(12)
H2A H 0.4610 -0.0588 0.8717 1.000 4 e ? calc Uiso 0.10100
H2B H 0.3358 -0.1217 0.8264 1.000 4 e ? calc Uiso 0.10100
H2C H 0.3806 -0.0437 0.7535 1.000 4 e ? calc Uiso 0.10100
C1 C 0.3354(4) 0.1060(3) 0.8790(3) 1.000 4 e ? d Uani 0.0659(11)
H1A H 0.4232 0.1058 0.9250 1.000 4 e ? calc Uiso 0.09900
H1B H 0.3431 0.1290 0.8088 1.000 4 e ? calc Uiso 0.09900
H1C H 0.2751 0.1451 0.9099 1.000 4 e ? calc Uiso 0.09900
C4 C 0.2465(3) -0.0269(3) 0.9754(3) 1.000 4 e ? d Uani 0.0528(8)
H4A H 0.3118 -0.0733 1.0075 1.000 4 e ? calc Uiso 0.06300
H4B H 0.2475 0.0237 1.0263 1.000 4 e ? calc Uiso 0.06300



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N2 . . 2.007(3) no
Pd1 N3 . . 2.015(3) no
Pd1 N1 . . 2.020(2) no
Pd1 Cl1 . . 2.3254(17) no
N2 C11 . . 1.380(4) no
N2 C12 . . 1.392(4) no
N1 C5 . . 1.288(4) no
N1 C3 . . 1.499(3) no
N3 C20 . . 1.329(4) no
N3 C17 . . 1.370(4) no
C6 C7 . . 1.403(4) no
C6 C11 . . 1.419(4) no
C6 C5 . . 1.446(4) no
C10 C9 . . 1.383(5) no
C10 C11 . . 1.417(4) no
C12 C13 . . 1.380(4) no
C12 C17 . . 1.421(4) no
C16 C17 . . 1.419(4) no
C16 C15 . . 1.403(5) no
C16 C18 . . 1.412(5) no
C8 C7 . . 1.376(5) no
C8 C9 . . 1.378(6) no
C14 C15 . . 1.362(5) no
C14 C13 . . 1.406(5) no
O1 C5 . . 1.348(4) no
O1 C4 . . 1.421(4) no
C20 C19 . . 1.398(5) no
C19 C18 . . 1.339(6) no
C3 C2 . . 1.523(5) no
C3 C1 . . 1.514(5) no
C3 C4 . . 1.533(5) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Pd1 N3 . . . 82.26(10) no
N2 Pd1 N1 . . . 90.49(10) no
N3 Pd1 N1 . . . 170.23(9) no
N2 Pd1 Cl1 . . . 172.75(8) no
N3 Pd1 Cl1 . . . 92.03(8) no
N1 Pd1 Cl1 . . . 95.67(8) no
C11 N2 C12 . . . 122.2(2) no
C11 N2 Pd1 . . . 121.94(18) no
C12 N2 Pd1 . . . 112.15(19) no
C5 N1 C3 . . . 108.4(2) no
C5 N1 Pd1 . . . 121.84(18) no
C3 N1 Pd1 . . . 129.54(19) no
C20 N3 C17 . . . 120.0(3) no
C20 N3 Pd1 . . . 128.0(2) no
C17 N3 Pd1 . . . 111.61(17) no
C7 C6 C11 . . . 120.6(3) no
C7 C6 C5 . . . 117.0(3) no
C11 C6 C5 . . . 122.3(3) no
C9 C10 C11 . . . 120.9(3) no
C13 C12 N2 . . . 127.5(3) no
C13 C12 C17 . . . 117.3(3) no
N2 C12 C17 . . . 115.2(2) no
C17 C16 C15 . . . 118.2(3) no
C17 C16 C18 . . . 117.2(3) no
C15 C16 C18 . . . 124.6(3) no
C7 C8 C9 . . . 117.6(3) no
N2 C11 C10 . . . 123.1(3) no
N2 C11 C6 . . . 120.6(2) no
C10 C11 C6 . . . 116.3(3) no
N3 C17 C12 . . . 117.5(2) no
N3 C17 C16 . . . 120.8(3) no
C12 C17 C16 . . . 121.7(3) no
C15 C14 C13 . . . 121.4(3) no
C8 C7 C6 . . . 121.9(3) no
C10 C9 C8 . . . 122.6(3) no
C14 C15 C16 . . . 120.2(3) no
C12 C13 C14 . . . 121.2(3) no
C5 O1 C4 . . . 107.3(3) no
N3 C20 C19 . . . 121.0(3) no
C18 C19 C20 . . . 120.8(3) no
N1 C3 C2 . . . 109.2(3) no
N1 C3 C1 . . . 111.1(2) no
C2 C3 C1 . . . 113.3(3) no
N1 C3 C4 . . . 101.1(2) no
C2 C3 C4 . . . 109.9(3) no
C1 C3 C4 . . . 111.5(3) no
C19 C18 C16 . . . 120.1(3) no
N1 C5 O1 . . . 115.5(3) no
N1 C5 C6 . . . 128.9(3) no
O1 C5 C6 . . . 115.5(3) no
O1 C4 C3 . . . 105.4(2) no
####################################################################### 
# 
# 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_190517b_0m
_database_code_depnum_ccdc_archive 'CCDC 1919437'
loop_
_audit_author_name
_audit_author_address
'ni and palladium complexes'
;Shanghai University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Cl N3 Ni O'
_chemical_formula_weight         458.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.180(3)
_cell_length_b                   9.941(3)
_cell_length_c                   11.212(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.531(3)
_cell_angle_gamma                90.00
_cell_volume                     998.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3264
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.69

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8767
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5176
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2484
_reflns_number_gt                2378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0226P)²+0.0335P] 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     SHELXL
_refine_ls_extinction_coef       0.0062(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(11)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         2484
_refine_ls_number_parameters     272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.15339(3) 0.73416(3) 0.18341(2) 0.03128(10) Uani 1 1 d . . .
C1 C 0.2063(3) 0.5412(3) 0.3939(2) 0.0389(6) Uani 1 1 d . . .
H1 H 0.2596 0.4811 0.3488 0.047 Uiso 1 1 calc R . .
C2 C 0.0955(3) 0.4618(3) 0.4507(3) 0.0499(7) Uani 1 1 d . . .
H2A H 0.0711 0.3763 0.4094 0.060 Uiso 1 1 calc R . .
H2B H 0.1356 0.4453 0.5368 0.060 Uiso 1 1 calc R . .
C3 C -0.0208(3) 0.6361(3) 0.3444(2) 0.0349(6) Uani 1 1 d . . .
C4 C -0.1406(2) 0.7292(4) 0.30329(18) 0.0338(5) Uani 1 1 d . . .
C5 C -0.2785(3) 0.7080(3) 0.3358(2) 0.0433(7) Uani 1 1 d . . .
H5 H -0.2911 0.6326 0.3817 0.052 Uiso 1 1 calc R . .
C6 C -0.3941(3) 0.7963(4) 0.3014(3) 0.0520(8) Uani 1 1 d . . .
H6 H -0.4839 0.7832 0.3253 0.062 Uiso 1 1 calc R . .
C7 C -0.3746(3) 0.9053(3) 0.2301(2) 0.0482(7) Uani 1 1 d . . .
H7 H -0.4541 0.9637 0.2035 0.058 Uiso 1 1 calc R . .
C8 C -0.2417(3) 0.9301(3) 0.1974(2) 0.0417(6) Uani 1 1 d . . .
H8 H -0.2333 1.0042 0.1488 0.050 Uiso 1 1 calc R . .
C9 C -0.1168(3) 0.8449(3) 0.2364(2) 0.0326(6) Uani 1 1 d . . .
C10 C 0.0581(3) 0.9951(3) 0.1704(2) 0.0354(6) Uani 1 1 d . . .
C11 C 0.0146(3) 1.1212(3) 0.2003(2) 0.0467(7) Uani 1 1 d . . .
H11 H -0.0494 1.1295 0.2538 0.056 Uiso 1 1 calc R . .
C12 C 0.0657(3) 1.2372(4) 0.1512(2) 0.0579(8) Uani 1 1 d . . .
H12 H 0.0337 1.3208 0.1724 0.069 Uiso 1 1 calc R . .
C13 C 0.1610(3) 1.2313(4) 0.0730(2) 0.0558(7) Uani 1 1 d . . .
H13 H 0.1908 1.3096 0.0395 0.067 Uiso 1 1 calc R . .
C14 C 0.2135(3) 1.1049(3) 0.0438(2) 0.0468(7) Uani 1 1 d . . .
C15 C 0.3166(3) 1.0853(4) -0.0321(2) 0.0569(9) Uani 1 1 d . . .
H15 H 0.3534 1.1586 -0.0680 0.068 Uiso 1 1 calc R . .
C16 C 0.3611(3) 0.9594(4) -0.0518(3) 0.0594(9) Uani 1 1 d . . .
H16 H 0.4267 0.9463 -0.1034 0.071 Uiso 1 1 calc R . .
C17 C 0.3103(3) 0.8485(3) 0.0039(2) 0.0480(8) Uani 1 1 d . . .
H17 H 0.3444 0.7631 -0.0102 0.058 Uiso 1 1 calc R . .
C18 C 0.1638(3) 0.9884(3) 0.0941(2) 0.0381(6) Uani 1 1 d . . .
C19 C 0.3155(3) 0.6225(3) 0.4872(2) 0.0414(6) Uani 1 1 d . . .
C20 C 0.2708(3) 0.7335(4) 0.5427(2) 0.0587(7) Uani 1 1 d . . .
H20 H 0.1736 0.7648 0.5168 0.070 Uiso 1 1 calc R . .
C21 C 0.3669(5) 0.7999(4) 0.6364(3) 0.0767(11) Uani 1 1 d . . .
H21 H 0.3333 0.8731 0.6745 0.092 Uiso 1 1 calc R . .
C22 C 0.5122(4) 0.7571(4) 0.6729(3) 0.0731(11) Uani 1 1 d . . .
H22 H 0.5780 0.8025 0.7345 0.088 Uiso 1 1 calc R . .
C23 C 0.5592(4) 0.6477(5) 0.6180(3) 0.0702(11) Uani 1 1 d . . .
H23 H 0.6574 0.6185 0.6427 0.084 Uiso 1 1 calc R . .
C24 C 0.4615(3) 0.5792(4) 0.5253(3) 0.0564(9) Uani 1 1 d . . .
H24 H 0.4944 0.5043 0.4889 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.29402(9) 0.57357(8) 0.13606(7) 0.0538(2) Uani 1 1 d . . .
N1 N 0.1034(2) 0.6306(2) 0.30857(17) 0.0331(5) Uani 1 1 d . . .
N2 N 0.0194(2) 0.8691(2) 0.20752(18) 0.0333(5) Uani 1 1 d . . .
N3 N 0.2140(2) 0.8616(2) 0.07697(18) 0.0378(6) Uani 1 1 d . . .
O1 O -0.0348(2) 0.5486(2) 0.43322(15) 0.0463(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.8759(19) . ?
Ni1 N2 1.878(2) . ?
Ni1 N3 1.905(2) . ?
Ni1 Cl1 2.1897(9) . ?
C1 N1 1.485(3) . ?
C1 C19 1.516(4) . ?
C1 C2 1.531(4) . ?
C1 H1 0.9800 . ?
C2 O1 1.453(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.289(3) . ?
C3 O1 1.350(3) . ?
C3 C4 1.435(4) . ?
C4 C5 1.407(3) . ?
C4 C9 1.415(4) . ?
C5 C6 1.367(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.380(3) . ?
C10 C11 1.379(4) . ?
C10 N2 1.390(3) . ?
C10 C18 1.427(3) . ?
C11 C12 1.401(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(5) . ?
C13 H13 0.9300 . ?
C14 C18 1.407(4) . ?
C14 C15 1.417(4) . ?
C15 C16 1.350(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(5) . ?
C16 H16 0.9300 . ?
C17 N3 1.335(3) . ?
C17 H17 0.9300 . ?
C18 N3 1.370(4) . ?
C19 C20 1.372(5) . ?
C19 C24 1.384(4) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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 Ni1 N2 90.58(9) . . ?
N1 Ni1 N3 170.39(10) . . ?
N2 Ni1 N3 84.53(10) . . ?
N1 Ni1 Cl1 91.95(7) . . ?
N2 Ni1 Cl1 173.88(7) . . ?
N3 Ni1 Cl1 93.74(8) . . ?
N1 C1 C19 111.0(2) . . ?
N1 C1 C2 100.9(2) . . ?
C19 C1 C2 112.8(2) . . ?
N1 C1 H1 110.6 . . ?
C19 C1 H1 110.6 . . ?
C2 C1 H1 110.6 . . ?
O1 C2 C1 103.8(2) . . ?
O1 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 O1 115.8(2) . . ?
N1 C3 C4 126.5(2) . . ?
O1 C3 C4 117.6(2) . . ?
C5 C4 C9 120.7(3) . . ?
C5 C4 C3 119.3(3) . . ?
C9 C4 C3 119.9(2) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
N2 C9 C8 122.6(2) . . ?
N2 C9 C4 121.2(2) . . ?
C8 C9 C4 116.2(2) . . ?
C11 C10 N2 129.8(2) . . ?
C11 C10 C18 117.3(2) . . ?
N2 C10 C18 112.9(2) . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C18 C14 C13 119.0(3) . . ?
C18 C14 C15 116.4(3) . . ?
C13 C14 C15 124.6(3) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
N3 C17 C16 121.8(3) . . ?
N3 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
N3 C18 C14 123.6(2) . . ?
N3 C18 C10 114.9(2) . . ?
C14 C18 C10 121.6(3) . . ?
C20 C19 C24 118.4(3) . . ?
C20 C19 C1 121.6(2) . . ?
C24 C19 C1 119.9(3) . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C3 N1 C1 107.9(2) . . ?
C3 N1 Ni1 125.87(18) . . ?
C1 N1 Ni1 125.85(16) . . ?
C9 N2 C10 122.1(2) . . ?
C9 N2 Ni1 124.37(17) . . ?
C10 N2 Ni1 112.49(17) . . ?
C17 N3 C18 117.7(2) . . ?
C17 N3 Ni1 129.9(2) . . ?
C18 N3 Ni1 111.78(17) . . ?
C3 O1 C2 105.95(19) . . ?

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
N1 C1 C2 O1 -23.0(3) . . . . ?
C19 C1 C2 O1 95.5(3) . . . . ?
N1 C3 C4 C5 169.4(2) . . . . ?
O1 C3 C4 C5 -13.7(4) . . . . ?
N1 C3 C4 C9 -14.0(4) . . . . ?
O1 C3 C4 C9 162.9(2) . . . . ?
C9 C4 C5 C6 1.7(4) . . . . ?
C3 C4 C5 C6 178.2(2) . . . . ?
C4 C5 C6 C7 2.0(4) . . . . ?
C5 C6 C7 C8 -2.6(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 N2 -178.3(2) . . . . ?
C7 C8 C9 C4 4.1(4) . . . . ?
C5 C4 C9 N2 177.8(2) . . . . ?
C3 C4 C9 N2 1.2(4) . . . . ?
C5 C4 C9 C8 -4.6(4) . . . . ?
C3 C4 C9 C8 178.8(2) . . . . ?
N2 C10 C11 C12 -179.2(3) . . . . ?
C18 C10 C11 C12 3.9(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 -2.1(4) . . . . ?
C12 C13 C14 C18 1.3(4) . . . . ?
C12 C13 C14 C15 -177.5(2) . . . . ?
C18 C14 C15 C16 -0.1(4) . . . . ?
C13 C14 C15 C16 178.8(3) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C15 C16 C17 N3 1.2(4) . . . . ?
C13 C14 C18 N3 -176.3(2) . . . . ?
C15 C14 C18 N3 2.6(4) . . . . ?
C13 C14 C18 C10 2.1(4) . . . . ?
C15 C14 C18 C10 -179.0(2) . . . . ?
C11 C10 C18 N3 173.9(2) . . . . ?
N2 C10 C18 N3 -3.5(3) . . . . ?
C11 C10 C18 C14 -4.6(4) . . . . ?
N2 C10 C18 C14 177.9(2) . . . . ?
N1 C1 C19 C20 42.4(3) . . . . ?
C2 C1 C19 C20 -70.0(3) . . . . ?
N1 C1 C19 C24 -142.8(2) . . . . ?
C2 C1 C19 C24 104.8(3) . . . . ?
C24 C19 C20 C21 -1.4(5) . . . . ?
C1 C19 C20 C21 173.5(3) . . . . ?
C19 C20 C21 C22 2.1(6) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
C1 C19 C24 C23 -174.9(3) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
O1 C3 N1 C1 -9.5(3) . . . . ?
C4 C3 N1 C1 167.4(3) . . . . ?
O1 C3 N1 Ni1 177.65(16) . . . . ?
C4 C3 N1 Ni1 -5.4(4) . . . . ?
C19 C1 N1 C3 -99.7(2) . . . . ?
C2 C1 N1 C3 20.1(3) . . . . ?
C19 C1 N1 Ni1 73.2(3) . . . . ?
C2 C1 N1 Ni1 -167.02(18) . . . . ?
N2 Ni1 N1 C3 25.4(2) . . . . ?
N3 Ni1 N1 C3 84.7(6) . . . . ?
Cl1 Ni1 N1 C3 -149.0(2) . . . . ?
N2 Ni1 N1 C1 -146.2(2) . . . . ?
N3 Ni1 N1 C1 -86.9(6) . . . . ?
Cl1 Ni1 N1 C1 39.4(2) . . . . ?
C8 C9 N2 C10 19.2(3) . . . . ?
C4 C9 N2 C10 -163.3(2) . . . . ?
C8 C9 N2 Ni1 -148.1(2) . . . . ?
C4 C9 N2 Ni1 29.4(3) . . . . ?
C11 C10 N2 C9 30.1(4) . . . . ?
C18 C10 N2 C9 -152.9(2) . . . . ?
C11 C10 N2 Ni1 -161.3(2) . . . . ?
C18 C10 N2 Ni1 15.7(3) . . . . ?
N1 Ni1 N2 C9 -37.09(19) . . . . ?
N3 Ni1 N2 C9 151.20(18) . . . . ?
Cl1 Ni1 N2 C9 77.4(7) . . . . ?
N1 Ni1 N2 C10 154.58(17) . . . . ?
N3 Ni1 N2 C10 -17.13(17) . . . . ?
Cl1 Ni1 N2 C10 -90.9(7) . . . . ?
C16 C17 N3 C18 1.2(4) . . . . ?
C16 C17 N3 Ni1 -168.5(2) . . . . ?
C14 C18 N3 C17 -3.1(4) . . . . ?
C10 C18 N3 C17 178.3(2) . . . . ?
C14 C18 N3 Ni1 168.39(19) . . . . ?
C10 C18 N3 Ni1 -10.1(3) . . . . ?
N1 Ni1 N3 C17 125.6(6) . . . . ?
N2 Ni1 N3 C17 -174.7(2) . . . . ?
Cl1 Ni1 N3 C17 -0.6(2) . . . . ?
N1 Ni1 N3 C18 -44.6(7) . . . . ?
N2 Ni1 N3 C18 15.07(17) . . . . ?
Cl1 Ni1 N3 C18 -170.82(16) . . . . ?
N1 C3 O1 C2 -6.6(3) . . . . ?
C4 C3 O1 C2 176.2(2) . . . . ?
C1 C2 O1 C3 18.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.034
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1919436'
loop_
_audit_author_name
_audit_author_address
'ni and palladium complexes'
;Shanghai University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_audit_creation_date             2019-05-22
_chemical_formula_sum            'C27 H23 Cl N2 O3 Pd S'
_chemical_formula_weight         597.380
_refine_ls_R_factor_all          0.030
_cell_length_a                   10.9254(10)
_cell_length_b                   16.9935(15)
_cell_length_c                   28.235(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     5242.1(8)
_cell_formula_units_Z            8
_symmetry_int_tables_number      20
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_space_group_name_Hall  C_2c_2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 1/2-x,1/2+y,1/2-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pd ? 1.200
N ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200
S ? 1.200
Cl ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pd1 Pd 0.6338(0) 0.9567(0) 0.3735(0) 1.000 8 c ? d Uani 0.03791(8)
N2 N 0.6842(3) 0.8789(2) 0.3237(1) 1.000 8 c ? d Uani 0.0419(7)
N1 N 0.6038(3) 0.8661(2) 0.4182(1) 1.000 8 c ? d Uani 0.0489(8)
O1 O 0.6413(4) 0.7491(2) 0.4498(1) 1.000 8 c ? d Uani 0.0722(8)
C16 C 0.6731(3) 0.9067(2) 0.2774(1) 1.000 8 c ? d Uani 0.0417(9)
C21 C 0.6659(3) 0.9872(2) 0.2685(1) 1.000 8 c ? d Uani 0.0409(8)
C17 C 0.6616(3) 0.8566(2) 0.2377(1) 1.000 8 c ? d Uani 0.0564(10)
H17A H 0.6633 0.8023 0.2417 1.000 8 c ? calc Uiso 0.06800
C18 C 0.6479(4) 0.8880(3) 0.1926(1) 1.000 8 c ? d Uani 0.0603(11)
H18A H 0.6418 0.8542 0.1668 1.000 8 c ? calc Uiso 0.07200
C20 C 0.6508(3) 1.0186(2) 0.2235(1) 1.000 8 c ? d Uani 0.0517(10)
H20A H 0.6460 1.0728 0.2194 1.000 8 c ? calc Uiso 0.06200
C15 C 0.7602(3) 0.8172(2) 0.3349(1) 1.000 8 c ? d Uani 0.0462(9)
C10 C 0.7516(3) 0.7783(2) 0.3789(2) 1.000 8 c ? d Uani 0.0500(9)
C9 C 0.6630(4) 0.8007(2) 0.4146(1) 1.000 8 c ? d Uani 0.0537(11)
C11 C 0.8304(4) 0.7151(2) 0.3897(2) 1.000 8 c ? d Uani 0.0658(12)
H11A H 0.8227 0.6893 0.4186 1.000 8 c ? calc Uiso 0.07900
C14 C 0.8533(4) 0.7925(2) 0.3044(2) 1.000 8 c ? d Uani 0.0575(10)
H14A H 0.8633 0.8178 0.2755 1.000 8 c ? calc Uiso 0.06900
C12 C 0.9175(5) 0.6914(3) 0.3584(2) 1.000 8 c ? d Uani 0.0762(15)
H12A H 0.9675 0.6487 0.3655 1.000 8 c ? calc Uiso 0.09100
C13 C 0.9311(5) 0.7313(3) 0.3161(2) 1.000 8 c ? d Uani 0.0734(13)
H13A H 0.9932 0.7168 0.2953 1.000 8 c ? calc Uiso 0.08800
S1 S 0.6704(1) 1.0507(1) 0.3183(0) 1.000 8 c ? d Uani 0.0407(2)
C7 C 0.5181(4) 0.8631(3) 0.4590(1) 1.000 8 c ? d Uani 0.0611(11)
H7A H 0.5282 0.9101 0.4788 1.000 8 c ? calc Uiso 0.07300
C8 C 0.5673(6) 0.7909(3) 0.4849(2) 1.000 8 c ? d Uani 0.0830(16)
H8A H 0.6170 0.8064 0.5118 1.000 8 c ? calc Uiso 0.10000
H8B H 0.5007 0.7580 0.4960 1.000 8 c ? calc Uiso 0.10000
Cl1 Cl 0.5812(1) 1.0512(1) 0.4289(0) 1.000 8 c ? d Uani 0.0654(3)
C23 C 0.8595(5) 1.1537(3) 0.3207(2) 1.000 8 c ? d Uani 0.0722(12)
H23A H 0.7990 1.1921 0.3194 1.000 8 c ? calc Uiso 0.08700
C22 C 0.8297(3) 1.0757(2) 0.3211(1) 1.000 8 c ? d Uani 0.0458(9)
C6 C 0.3867(4) 0.8559(3) 0.4431(1) 1.000 8 c ? d Uani 0.0634(12)
C1 C 0.3365(5) 0.7861(3) 0.4263(2) 1.000 8 c ? d Uani 0.0764(14)
H1A H 0.3847 0.7411 0.4252 1.000 8 c ? calc Uiso 0.09200
C26 C 1.0408(4) 1.0434(4) 0.3235(3) 1.000 8 c ? d Uani 0.117(2)
H26A H 1.1017 1.0052 0.3239 1.000 8 c ? calc Uiso 0.14000
C25 C 1.0714(4) 1.1205(3) 0.3242(2) 1.000 8 c ? d Uani 0.0843(15)
H25A H 1.1530 1.1359 0.3261 1.000 8 c ? calc Uiso 0.10100
C24 C 0.9820(5) 1.1741(3) 0.3223(2) 1.000 8 c ? d Uani 0.0958(18)
H24A H 1.0030 1.2271 0.3219 1.000 8 c ? calc Uiso 0.11500
C5 C 0.3114(5) 0.9215(3) 0.4448(2) 1.000 8 c ? d Uani 0.0842(16)
H5A H 0.3415 0.9694 0.4557 1.000 8 c ? calc Uiso 0.10100
C3 C 0.1435(7) 0.8452(5) 0.4131(2) 1.000 8 c ? d Uani 0.110(2)
H3A H 0.0626 0.8417 0.4031 1.000 8 c ? calc Uiso 0.13200
C27 C 0.9181(4) 1.0213(3) 0.3219(3) 1.000 8 c ? d Uani 0.104(2)
H27A H 0.8975 0.9682 0.3214 1.000 8 c ? calc Uiso 0.12400
C2 C 0.2169(6) 0.7823(4) 0.4112(2) 1.000 8 c ? d Uani 0.0889(18)
H2A H 0.1864 0.7350 0.3995 1.000 8 c ? calc Uiso 0.10700
C4 C 0.1888(6) 0.9150(5) 0.4299(2) 1.000 8 c ? d Uani 0.108(2)
H4A H 0.1379 0.9588 0.4315 1.000 8 c ? calc Uiso 0.13000
C19 C 0.6430(3) 0.9692(3) 0.1850(1) 1.000 8 c ? d Uani 0.0601(11)
H19A H 0.6346 0.9894 0.1546 1.000 8 c ? calc Uiso 0.07200
O2 O 0.9296(4) 0.9253(3) 0.5210(3) 1.000 8 c ? d Uani 0.135(2)
O3 O 0.8813(7) 0.9096(4) 0.4854(4) 0.500 8 c ? d Uani 0.094(3)
O4 O 0.8464(10) 1.0000 0.5000 1.000 4 a ? d Uani 0.300(7)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N2 . . 2.007(3) no
Pd1 N1 . . 2.018(3) no
Pd1 S1 . . 2.267(1) no
Pd1 Cl1 . . 2.3145(10) no
N2 C15 . . 1.374(4) no
N2 C16 . . 1.394(4) no
N1 C9 . . 1.290(5) no
N1 C7 . . 1.486(5) no
O1 C9 . . 1.345(5) no
O1 C8 . . 1.465(6) no
C16 C21 . . 1.395(5) no
C16 C17 . . 1.415(5) no
C21 C20 . . 1.386(5) no
C21 S1 . . 1.774(4) no
C17 C18 . . 1.388(5) no
C18 C19 . . 1.397(6) no
C20 C19 . . 1.376(5) no
C15 C14 . . 1.397(6) no
C15 C10 . . 1.410(5) no
C10 C11 . . 1.410(5) no
C10 C9 . . 1.450(6) no
C11 C12 . . 1.359(7) no
C14 C13 . . 1.383(6) no
C12 C13 . . 1.381(7) no
S1 C22 . . 1.793(4) no
C7 C6 . . 1.510(7) no
C7 C8 . . 1.526(6) no
C23 C22 . . 1.364(5) no
C23 C24 . . 1.383(7) no
C22 C27 . . 1.338(6) no
C6 C5 . . 1.387(7) no
C6 C1 . . 1.390(6) no
C1 C2 . . 1.376(8) no
C26 C25 . . 1.351(8) no
C26 C27 . . 1.393(6) no
C25 C24 . . 1.337(7) no
C5 C4 . . 1.407(8) no
C3 C2 . . 1.338(9) no
C3 C4 . . 1.371(8) no
O2 O3 . . 1.165(9) no
O2 O4 . . 1.669(7) no
O3 O4 . . 1.636(7) no
O4 O3 . 3_576 1.636(7) no
O4 O2 . 3_576 1.669(7) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Pd1 N1 . . . 88.90(12) no
N2 Pd1 S1 . . . 86.24(9) no
N1 Pd1 S1 . . . 175.12(9) no
N2 Pd1 Cl1 . . . 177.12(9) no
N1 Pd1 Cl1 . . . 93.74(9) no
S1 Pd1 Cl1 . . . 91.12(4) no
C15 N2 C16 . . . 121.8(3) no
C15 N2 Pd1 . . . 120.5(2) no
C16 N2 Pd1 . . . 114.2(2) no
C9 N1 C7 . . . 110.3(3) no
C9 N1 Pd1 . . . 121.8(3) no
C7 N1 Pd1 . . . 127.9(3) no
C9 O1 C8 . . . 106.3(3) no
N2 C16 C21 . . . 120.5(3) no
N2 C16 C17 . . . 123.2(3) no
C21 C16 C17 . . . 116.2(3) no
C20 C21 C16 . . . 123.4(3) no
C20 C21 S1 . . . 119.7(3) no
C16 C21 S1 . . . 116.8(3) no
C18 C17 C16 . . . 120.4(4) no
C17 C18 C19 . . . 121.6(4) no
C19 C20 C21 . . . 119.7(4) no
N2 C15 C14 . . . 121.8(4) no
N2 C15 C10 . . . 121.3(3) no
C14 C15 C10 . . . 116.8(3) no
C15 C10 C11 . . . 120.5(4) no
C15 C10 C9 . . . 122.4(3) no
C11 C10 C9 . . . 117.1(4) no
N1 C9 O1 . . . 114.6(4) no
N1 C9 C10 . . . 128.0(4) no
O1 C9 C10 . . . 117.4(4) no
C12 C11 C10 . . . 120.8(4) no
C13 C14 C15 . . . 121.7(5) no
C11 C12 C13 . . . 119.5(4) no
C12 C13 C14 . . . 120.6(5) no
C21 S1 C22 . . . 101.93(16) no
C21 S1 Pd1 . . . 96.40(12) no
C22 S1 Pd1 . . . 107.95(12) no
N1 C7 C6 . . . 111.8(3) no
N1 C7 C8 . . . 100.2(4) no
C6 C7 C8 . . . 114.4(4) no
O1 C8 C7 . . . 105.1(3) no
C22 C23 C24 . . . 118.3(5) no
C27 C22 C23 . . . 119.9(4) no
C27 C22 S1 . . . 122.5(3) no
C23 C22 S1 . . . 117.5(3) no
C5 C6 C1 . . . 117.6(5) no
C5 C6 C7 . . . 119.3(4) no
C1 C6 C7 . . . 123.1(4) no
C2 C1 C6 . . . 121.4(5) no
C25 C26 C27 . . . 120.1(5) no
C24 C25 C26 . . . 118.6(5) no
C25 C24 C23 . . . 122.5(5) no
C6 C5 C4 . . . 119.4(6) no
C2 C3 C4 . . . 119.3(7) no
C22 C27 C26 . . . 120.6(5) no
C3 C2 C1 . . . 121.3(6) no
C3 C4 C5 . . . 121.0(7) no
C20 C19 C18 . . . 118.6(4) no
O3 O2 O4 . . . 67.8(4) no
O2 O3 O4 . . . 70.9(5) no
O3 O4 O3 . . 3_576 153.(1) no
O3 O4 O2 . . . 41.3(3) no
O3 O4 O2 3_576 . . 119.8(7) no
O3 O4 O2 . . 3_576 119.8(7) no
O3 O4 O2 3_576 . 3_576 41.3(3) no
O2 O4 O2 . . 3_576 114.0(7) no
