#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:15:00 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060364.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_7060364
loop_
_publ_author_name
'Li, Shuaikang'
'Lu, Zhou'
'Fan, Weigang'
'Dai, Shengyu'
_publ_section_title
;
 Efficient incorporation of a polar comonomer for direct synthesis of
 hyperbranched polar functional ethylene oligomers
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4024
_journal_page_last               4031
_journal_paper_doi               10.1039/D0NJ05857B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C42.25 H35.5 Cl7.5 N2 Pd'
_chemical_formula_weight         943.500
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2020-10-17
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-11-11 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.363(4)
_cell_angle_beta                 93.366(2)
_cell_angle_gamma                94.829(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9796(7)
_cell_length_b                   14.2509(14)
_cell_length_c                   17.1337(17)
_cell_volume                     2250.7(4)
_exptl_crystal_density_meas      1.384
_refine_ls_R_factor_all          0.103
_cod_data_source_file            d0nj05857b2.cif
_cod_data_source_block           200829d
_cod_depositor_comments          'Adding full bibliography for 7060364.cif.'
_cod_original_cell_volume        2250.7(3)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'C42.25 H35.50 Cl7.50 N2 Pd'
_cod_database_code               7060364
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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 0.5471(0) 0.1125(0) 0.6252(0) 1.000 2 i ? d Uani 0.0472(2)
Cl1 Cl -0.2109(3) -0.0336(2) 0.7683(2) 1.000 2 i ? d Uani 0.0938(8)
Cl2 Cl -0.0616(4) 0.3782(3) 0.3813(3) 1.000 2 i ? d Uani 0.1612(17)
Cl3 Cl 1.0145(3) 0.6832(2) 0.9836(2) 1.000 2 i ? d Uani 0.1225(11)
Cl4 Cl 0.4397(4) 0.1390(2) 1.1068(2) 1.000 2 i ? d Uani 0.1275(12)
Cl5 Cl 0.6986(6) 0.0380(2) 0.5333(3) 0.501(4) 2 i ? d Uani 0.0282(5)
Cl5' Cl 0.5981(3) 0.2640(4) 0.6087(3) 0.499(4) 2 i ? d Uani 0.0282(5)
Cl6 Cl 0.3604(6) 0.3755(4) 0.2815(3) 1.000 2 i ? d Uani 0.1850(19)
Cl7 Cl 0.5912(7) 0.4685(3) 0.4022(3) 1.000 2 i ? d Uani 0.188(2)
Cl8 Cl 0.043(2) 0.7877(14) 0.8030(12) 0.250 2 i ? d Uani 0.193(7)
Cl9 Cl 0.123(2) 0.9713(16) 0.9396(11) 0.250 2 i ? d Uani 0.187(7)
N1 N 0.4124(5) 0.1640(4) 0.7125(3) 1.000 2 i ? d Uani 0.0448(12)
N2 N 0.4929(6) -0.0159(4) 0.6463(4) 1.000 2 i ? d Uani 0.0548(14)
C1 C 0.2692(8) 0.1184(6) 0.8115(5) 1.000 2 i ? d Uani 0.066(2)
H1A H 0.2467 0.1867 0.8276 1.000 2 i ? calc Uiso 0.09900
H1B H 0.3136 0.1097 0.8593 1.000 2 i ? calc Uiso 0.09900
H1C H 0.1881 0.0720 0.7918 1.000 2 i ? calc Uiso 0.09900
C2 C 0.3619(6) 0.0978(5) 0.7424(4) 1.000 2 i ? d Uani 0.0456(15)
C3 C 0.4022(7) -0.0041(5) 0.7055(4) 1.000 2 i ? d Uani 0.0503(16)
C4 C 0.3537(9) -0.0848(6) 0.7254(5) 1.000 2 i ? d Uani 0.069(2)
H4 H 0.2943 -0.0760 0.7667 1.000 2 i ? calc Uiso 0.08300
C5 C 0.3954(11) -0.1827(6) 0.6821(6) 1.000 2 i ? d Uani 0.082(3)
H5 H 0.3633 -0.2382 0.6946 1.000 2 i ? calc Uiso 0.09800
C6 C 0.4819(11) -0.1929(6) 0.6230(6) 1.000 2 i ? d Uani 0.080(3)
H6 H 0.5084 -0.2563 0.5936 1.000 2 i ? calc Uiso 0.09600
C7 C 0.5320(9) -0.1090(5) 0.6054(5) 1.000 2 i ? d Uani 0.066(2)
H7 H 0.5931 -0.1170 0.5652 1.000 2 i ? calc Uiso 0.08000
C8 C 0.3757(7) 0.2684(5) 0.7418(4) 1.000 2 i ? d Uani 0.0440(15)
C9 C 0.2633(6) 0.2887(5) 0.6991(4) 1.000 2 i ? d Uani 0.0443(15)
C10 C 0.2346(7) 0.3892(5) 0.7255(4) 1.000 2 i ? d Uani 0.0496(16)
H10 H 0.1591 0.4040 0.6996 1.000 2 i ? calc Uiso 0.06000
C11 C 0.3145(7) 0.4682(5) 0.7892(4) 1.000 2 i ? d Uani 0.0482(16)
C12 C 0.4282(7) 0.4441(5) 0.8279(4) 1.000 2 i ? d Uani 0.0486(16)
H12 H 0.4830 0.4960 0.8702 1.000 2 i ? calc Uiso 0.05800
C13 C 0.4613(6) 0.3451(5) 0.8051(4) 1.000 2 i ? d Uani 0.0435(14)
C14 C 0.2816(9) 0.5763(5) 0.8150(5) 1.000 2 i ? d Uani 0.069(2)
H14A H 0.3612 0.6196 0.8158 1.000 2 i ? calc Uiso 0.10300
H14B H 0.2507 0.5976 0.8702 1.000 2 i ? calc Uiso 0.10300
H14C H 0.2122 0.5803 0.7755 1.000 2 i ? calc Uiso 0.10300
C15 C 0.1758(6) 0.2030(5) 0.6270(4) 1.000 2 i ? d Uani 0.0466(15)
H15 H 0.2373 0.1552 0.5967 1.000 2 i ? calc Uiso 0.05600
C16 C 0.0740(7) 0.1437(5) 0.6608(4) 1.000 2 i ? d Uani 0.0490(16)
C17 C 0.0008(8) 0.1945(6) 0.7281(5) 1.000 2 i ? d Uani 0.063(2)
H17 H 0.0106 0.2650 0.7514 1.000 2 i ? calc Uiso 0.07600
C18 C -0.0858(8) 0.1394(7) 0.7594(5) 1.000 2 i ? d Uani 0.072(2)
H18 H -0.1332 0.1728 0.8048 1.000 2 i ? calc Uiso 0.08700
C19 C -0.1024(8) 0.0342(6) 0.7235(5) 1.000 2 i ? d Uani 0.0625(19)
C20 C -0.0347(8) -0.0164(6) 0.6577(5) 1.000 2 i ? d Uani 0.0628(19)
H20 H -0.0471 -0.0869 0.6340 1.000 2 i ? calc Uiso 0.07500
C21 C 0.0538(7) 0.0383(5) 0.6259(4) 1.000 2 i ? d Uani 0.0539(17)
H21 H 0.1003 0.0038 0.5804 1.000 2 i ? calc Uiso 0.06500
C22 C 0.1108(7) 0.2423(5) 0.5635(4) 1.000 2 i ? d Uani 0.0506(16)
C23 C -0.0284(8) 0.2461(6) 0.5518(5) 1.000 2 i ? d Uani 0.067(2)
H23 H -0.0866 0.2207 0.5817 1.000 2 i ? calc Uiso 0.08000
C24 C -0.0806(10) 0.2872(7) 0.4963(6) 1.000 2 i ? d Uani 0.085(3)
H24 H -0.1732 0.2901 0.4899 1.000 2 i ? calc Uiso 0.10200
C25 C 0.0038(11) 0.3234(7) 0.4508(6) 1.000 2 i ? d Uani 0.088(3)
C26 C 0.1432(10) 0.3183(7) 0.4589(6) 1.000 2 i ? d Uani 0.084(3)
H26 H 0.2002 0.3416 0.4272 1.000 2 i ? calc Uiso 0.10100
C27 C 0.1950(9) 0.2776(6) 0.5156(5) 1.000 2 i ? d Uani 0.066(2)
H27 H 0.2874 0.2739 0.5216 1.000 2 i ? calc Uiso 0.08000
C28 C 0.5892(7) 0.3178(5) 0.8467(4) 1.000 2 i ? d Uani 0.0497(16)
H28 H 0.6267 0.2648 0.8018 1.000 2 i ? calc Uiso 0.06000
C29 C 0.6994(6) 0.4075(5) 0.8825(4) 1.000 2 i ? d Uani 0.0507(17)
C30 C 0.7701(8) 0.4397(7) 0.8286(5) 1.000 2 i ? d Uani 0.076(2)
H30 H 0.7538 0.4038 0.7709 1.000 2 i ? calc Uiso 0.09100
C31 C 0.8646(9) 0.5239(8) 0.8583(7) 1.000 2 i ? d Uani 0.089(3)
H31 H 0.9081 0.5466 0.8209 1.000 2 i ? calc Uiso 0.10700
C32 C 0.8943(9) 0.5743(7) 0.9440(8) 1.000 2 i ? d Uani 0.083(3)
C33 C 0.8313(9) 0.5432(7) 0.9979(6) 1.000 2 i ? d Uani 0.079(3)
H33 H 0.8525 0.5770 1.0556 1.000 2 i ? calc Uiso 0.09500
C34 C 0.7325(8) 0.4591(6) 0.9671(5) 1.000 2 i ? d Uani 0.067(2)
H34 H 0.6883 0.4377 1.0051 1.000 2 i ? calc Uiso 0.08000
C35 C 0.5478(7) 0.2716(5) 0.9109(4) 1.000 2 i ? d Uani 0.0501(16)
C36 C 0.6080(9) 0.1901(6) 0.9190(6) 1.000 2 i ? d Uani 0.072(2)
H36 H 0.6740 0.1628 0.8840 1.000 2 i ? calc Uiso 0.08700
C37 C 0.5731(10) 0.1494(7) 0.9765(7) 1.000 2 i ? d Uani 0.084(3)
H37 H 0.6131 0.0938 0.9791 1.000 2 i ? calc Uiso 0.10100
C38 C 0.4802(10) 0.1898(6) 1.0301(5) 1.000 2 i ? d Uani 0.073(2)
C39 C 0.4194(9) 0.2720(6) 1.0276(5) 1.000 2 i ? d Uani 0.072(2)
H39 H 0.3569 0.3002 1.0652 1.000 2 i ? calc Uiso 0.08600
C40 C 0.4540(8) 0.3122(6) 0.9669(5) 1.000 2 i ? d Uani 0.0611(19)
H40 H 0.4131 0.3674 0.9642 1.000 2 i ? calc Uiso 0.07300
C41 C 0.5653(18) 0.2599(16) 0.5999(12) 0.501(4) 2 i ? d Uani 0.0282(5)
H41A H 0.5681 0.2444 0.5407 0.501(4) 2 i ? calc Uiso 0.04200
H41B H 0.6467 0.3015 0.6299 0.501(4) 2 i ? calc Uiso 0.04200
H41C H 0.4888 0.2957 0.6187 0.501(4) 2 i ? calc Uiso 0.04200
C41' C 0.707(3) 0.0583(13) 0.5318(14) 0.499(4) 2 i ? d Uani 0.0282(5)
H41D H 0.7955 0.0862 0.5601 0.499(4) 2 i ? calc Uiso 0.04200
H41E H 0.6915 0.0805 0.4858 0.499(4) 2 i ? calc Uiso 0.04200
H41F H 0.7008 -0.0144 0.5107 0.499(4) 2 i ? calc Uiso 0.04200
C42 C 0.4376(13) 0.4851(8) 0.3592(9) 1.000 2 i ? d Uani 0.206(10)
H42A H 0.3781 0.5084 0.4034 1.000 2 i ? calc Uiso 0.24700
H42B H 0.4520 0.5373 0.3357 1.000 2 i ? calc Uiso 0.24700
C43 C 0.164(3) 0.854(2) 0.883(2) 0.250 2 i ? d Uani 0.166(9)
H43A H 0.2488 0.8598 0.8594 0.250 2 i ? calc Uiso 0.20000
H43B H 0.1753 0.8163 0.9194 0.250 2 i ? calc Uiso 0.20000
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
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 . . . 79.9(2) no
N2 Pd1 Cl5 . . . 93.09(18) no
N1 Pd1 Cl5 . . . 172.68(17) no
N2 Pd1 C41 . . . 169.2(5) no
N1 Pd1 C41 . . . 92.5(5) no
Cl5 Pd1 C41 . . . 94.8(5) no
N2 Pd1 Cl5' . . . 175.7(2) no
N1 Pd1 Cl5' . . . 95.81(18) no
Cl5 Pd1 Cl5' . . . 91.16(12) no
C41 Pd1 Cl5' . . . 8.6(5) no
N2 Pd1 C41' . . . 100.7(5) no
N1 Pd1 C41' . . . 177.3(7) no
Cl5 Pd1 C41' . . . 7.6(5) no
C41 Pd1 C41' . . . 87.3(7) no
Cl5' Pd1 C41' . . . 83.6(4) no
C2 N1 C8 . . . 121.6(5) no
C2 N1 Pd1 . . . 115.1(4) no
C8 N1 Pd1 . . . 123.3(4) no
C7 N2 C3 . . . 119.6(6) no
C7 N2 Pd1 . . . 126.6(5) no
C3 N2 Pd1 . . . 113.7(4) no
C2 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
H1A C1 H1B . . . 109.50 no
C2 C1 H1C . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
N1 C2 C3 . . . 116.1(6) no
N1 C2 C1 . . . 125.7(6) no
C3 C2 C1 . . . 118.2(6) no
N2 C3 C4 . . . 120.6(7) no
N2 C3 C2 . . . 115.0(6) no
C4 C3 C2 . . . 124.3(7) no
C3 C4 C5 . . . 119.4(8) no
C3 C4 H4 . . . 120.30 no
C5 C4 H4 . . . 120.30 no
C6 C5 C4 . . . 118.9(8) no
C6 C5 H5 . . . 120.60 no
C4 C5 H5 . . . 120.60 no
C5 C6 C7 . . . 120.5(8) no
C5 C6 H6 . . . 119.80 no
C7 C6 H6 . . . 119.80 no
N2 C7 C6 . . . 121.0(8) no
N2 C7 H7 . . . 119.50 no
C6 C7 H7 . . . 119.50 no
C13 C8 C9 . . . 122.6(6) no
C13 C8 N1 . . . 118.8(5) no
C9 C8 N1 . . . 118.3(5) no
C10 C9 C8 . . . 117.2(6) no
C10 C9 C15 . . . 121.8(6) no
C8 C9 C15 . . . 121.0(5) no
C11 C10 C9 . . . 122.6(6) no
C11 C10 H10 . . . 118.70 no
C9 C10 H10 . . . 118.70 no
C10 C11 C12 . . . 117.8(6) no
C10 C11 C14 . . . 121.1(6) no
C12 C11 C14 . . . 121.1(6) no
C13 C12 C11 . . . 122.3(6) no
C13 C12 H12 . . . 118.80 no
C11 C12 H12 . . . 118.80 no
C12 C13 C8 . . . 117.4(6) no
C12 C13 C28 . . . 122.7(6) no
C8 C13 C28 . . . 119.9(5) no
C11 C14 H14A . . . 109.50 no
C11 C14 H14B . . . 109.50 no
H14A C14 H14B . . . 109.50 no
C11 C14 H14C . . . 109.50 no
H14A C14 H14C . . . 109.50 no
H14B C14 H14C . . . 109.50 no
C22 C15 C16 . . . 113.5(5) no
C22 C15 C9 . . . 111.6(5) no
C16 C15 C9 . . . 111.5(5) no
C22 C15 H15 . . . 106.60 no
C16 C15 H15 . . . 106.60 no
C9 C15 H15 . . . 106.60 no
C21 C16 C17 . . . 118.6(7) no
C21 C16 C15 . . . 120.6(6) no
C17 C16 C15 . . . 120.8(6) no
C18 C17 C16 . . . 119.7(7) no
C18 C17 H17 . . . 120.20 no
C16 C17 H17 . . . 120.20 no
C17 C18 C19 . . . 120.2(8) no
C17 C18 H18 . . . 119.90 no
C19 C18 H18 . . . 119.90 no
C20 C19 C18 . . . 121.3(7) no
C20 C19 Cl1 . . . 120.2(6) no
C18 C19 Cl1 . . . 118.5(7) no
C19 C20 C21 . . . 119.1(7) no
C19 C20 H20 . . . 120.40 no
C21 C20 H20 . . . 120.40 no
C20 C21 C16 . . . 121.2(7) no
C20 C21 H21 . . . 119.40 no
C16 C21 H21 . . . 119.40 no
C27 C22 C23 . . . 118.2(7) no
C27 C22 C15 . . . 118.1(6) no
C23 C22 C15 . . . 123.6(6) no
C24 C23 C22 . . . 120.9(8) no
C24 C23 H23 . . . 119.50 no
C22 C23 H23 . . . 119.50 no
C25 C24 C23 . . . 120.2(8) no
C25 C24 H24 . . . 119.90 no
C23 C24 H24 . . . 119.90 no
C24 C25 C26 . . . 120.6(8) no
C24 C25 Cl2 . . . 120.5(8) no
C26 C25 Cl2 . . . 118.9(8) no
C27 C26 C25 . . . 118.7(8) no
C27 C26 H26 . . . 120.60 no
C25 C26 H26 . . . 120.60 no
C22 C27 C26 . . . 121.3(8) no
C22 C27 H27 . . . 119.40 no
C26 C27 H27 . . . 119.40 no
C29 C28 C35 . . . 113.6(6) no
C29 C28 C13 . . . 112.1(5) no
C35 C28 C13 . . . 110.2(5) no
C29 C28 H28 . . . 106.80 no
C35 C28 H28 . . . 106.80 no
C13 C28 H28 . . . 106.80 no
C34 C29 C30 . . . 117.2(7) no
C34 C29 C28 . . . 123.1(7) no
C30 C29 C28 . . . 119.7(7) no
C29 C30 C31 . . . 121.4(8) no
C29 C30 H30 . . . 119.30 no
C31 C30 H30 . . . 119.30 no
C30 C31 C32 . . . 119.5(9) no
C30 C31 H31 . . . 120.20 no
C32 C31 H31 . . . 120.20 no
C33 C32 C31 . . . 120.7(9) no
C33 C32 Cl3 . . . 119.0(9) no
C31 C32 Cl3 . . . 120.3(9) no
C32 C33 C34 . . . 119.4(9) no
C32 C33 H33 . . . 120.30 no
C34 C33 H33 . . . 120.30 no
C29 C34 C33 . . . 121.6(9) no
C29 C34 H34 . . . 119.20 no
C33 C34 H34 . . . 119.20 no
C40 C35 C36 . . . 116.7(7) no
C40 C35 C28 . . . 121.6(6) no
C36 C35 C28 . . . 121.7(7) no
C37 C36 C35 . . . 122.1(8) no
C37 C36 H36 . . . 118.90 no
C35 C36 H36 . . . 118.90 no
C38 C37 C36 . . . 120.1(8) no
C38 C37 H37 . . . 120.00 no
C36 C37 H37 . . . 120.00 no
C37 C38 C39 . . . 121.2(8) no
C37 C38 Cl4 . . . 119.7(7) no
C39 C38 Cl4 . . . 119.0(8) no
C38 C39 C40 . . . 118.3(8) no
C38 C39 H39 . . . 120.90 no
C40 C39 H39 . . . 120.90 no
C35 C40 C39 . . . 121.6(7) no
C35 C40 H40 . . . 119.20 no
C39 C40 H40 . . . 119.20 no
Pd1 C41 H41A . . . 109.50 no
Pd1 C41 H41B . . . 109.50 no
Pd1 C41 H41C . . . 109.50 no
Pd1 C41' H41D . . . 109.50 no
Pd1 C41' H41E . . . 109.50 no
H41D C41' H41E . . . 109.50 no
Pd1 C41' H41F . . . 109.50 no
H41D C41' H41F . . . 109.50 no
H41E C41' H41F . . . 109.50 no
Cl6 C42 Cl7 . . . 112.6(6) no
Cl6 C42 H42A . . . 109.10 no
Cl7 C42 H42A . . . 109.10 no
Cl6 C42 H42B . . . 109.10 no
Cl7 C42 H42B . . . 109.10 no
H42A C42 H42B . . . 107.80 no
Cl8 C43 Cl9 . . . 112.0(13) no
Cl8 C43 H43A . . . 109.20 no
Cl9 C43 H43A . . . 109.20 no
Cl8 C43 H43B . . . 109.20 no
Cl9 C43 H43B . . . 109.20 no
H43A C43 H43B . . . 107.90 no
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 . . 2.027(6) no
Pd1 N1 . . 2.046(5) no
Pd1 Cl5 . . 2.286(4) no
Pd1 C41 . . 2.29(2) no
Pd1 Cl5' . . 2.298(5) no
Pd1 C41' . . 2.30(2) no
Cl1 C19 . . 1.777(8) no
Cl2 C25 . . 1.768(9) no
Cl3 C32 . . 1.770(9) no
Cl4 C38 . . 1.768(9) no
Cl6 C42 . . 1.723(9) no
Cl7 C42 . . 1.734(9) no
Cl8 C43 . . 1.697(10) no
Cl9 C43 . . 1.702(10) no
N1 C2 . . 1.307(8) no
N1 C8 . . 1.472(8) no
N2 C7 . . 1.359(9) no
N2 C3 . . 1.373(9) no
C1 C2 . . 1.506(10) no
C1 H1A . . 0.9600 no
C1 H1B . . 0.9600 no
C1 H1C . . 0.9600 no
C2 C3 . . 1.459(9) no
C3 C4 . . 1.374(10) no
C4 C5 . . 1.431(12) no
C4 H4 . . 0.9300 no
C5 C6 . . 1.344(13) no
C5 H5 . . 0.9300 no
C6 C7 . . 1.395(12) no
C6 H6 . . 0.9300 no
C7 H7 . . 0.9300 no
C8 C13 . . 1.405(9) no
C8 C9 . . 1.410(9) no
C9 C10 . . 1.396(9) no
C9 C15 . . 1.542(9) no
C10 C11 . . 1.396(9) no
C10 H10 . . 0.9300 no
C11 C12 . . 1.410(9) no
C11 C14 . . 1.510(9) no
C12 C13 . . 1.393(9) no
C12 H12 . . 0.9300 no
C13 C28 . . 1.571(9) no
C14 H14A . . 0.9600 no
C14 H14B . . 0.9600 no
C14 H14C . . 0.9600 no
C15 C22 . . 1.529(9) no
C15 C16 . . 1.538(9) no
C15 H15 . . 0.9800 no
C16 C21 . . 1.391(9) no
C16 C17 . . 1.402(10) no
C17 C18 . . 1.378(11) no
C17 H17 . . 0.9300 no
C18 C19 . . 1.388(11) no
C18 H18 . . 0.9300 no
C19 C20 . . 1.353(11) no
C20 C21 . . 1.391(10) no
C20 H20 . . 0.9300 no
C21 H21 . . 0.9300 no
C22 C27 . . 1.394(10) no
C22 C23 . . 1.40(1) no
C23 C24 . . 1.384(11) no
C23 H23 . . 0.9300 no
C24 C25 . . 1.373(13) no
C24 H24 . . 0.9300 no
C25 C26 . . 1.401(13) no
C26 C27 . . 1.397(11) no
C26 H26 . . 0.9300 no
C27 H27 . . 0.9300 no
C28 C29 . . 1.528(9) no
C28 C35 . . 1.532(10) no
C28 H28 . . 0.9800 no
C29 C34 . . 1.37(1) no
C29 C30 . . 1.374(11) no
C30 C31 . . 1.377(12) no
C30 H30 . . 0.9300 no
C31 C32 . . 1.379(14) no
C31 H31 . . 0.9300 no
C32 C33 . . 1.329(13) no
C33 C34 . . 1.403(11) no
C33 H33 . . 0.9300 no
C34 H34 . . 0.9300 no
C35 C40 . . 1.387(10) no
C35 C36 . . 1.399(10) no
C36 C37 . . 1.360(12) no
C36 H36 . . 0.9300 no
C37 C38 . . 1.356(13) no
C37 H37 . . 0.9300 no
C38 C39 . . 1.377(12) no
C39 C40 . . 1.405(11) no
C39 H39 . . 0.9300 no
C40 H40 . . 0.9300 no
C41 H41A . . 0.9600 no
C41 H41B . . 0.9600 no
C41 H41C . . 0.9600 no
C41' H41D . . 0.9600 no
C41' H41E . . 0.9600 no
C41' H41F . . 0.9600 no
C42 H42A . . 0.9700 no
C42 H42B . . 0.9700 no
C43 H43A . . 0.9700 no
C43 H43B . . 0.9700 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Pd1 N1 C2 . . . . 2.7(4) no
Cl5 Pd1 N1 C2 . . . . -14.9(18) no
C41 Pd1 N1 C2 . . . . 175.0(6) no
Cl5' Pd1 N1 C2 . . . . -177.1(4) no
C41' Pd1 N1 C2 . . . . -100.(10) no
N2 Pd1 N1 C8 . . . . -178.5(5) no
Cl5 Pd1 N1 C8 . . . . 163.9(14) no
C41 Pd1 N1 C8 . . . . -6.2(6) no
Cl5' Pd1 N1 C8 . . . . 1.7(5) no
C41' Pd1 N1 C8 . . . . 79.(10) no
N1 Pd1 N2 C7 . . . . 175.2(6) no
Cl5 Pd1 N2 C7 . . . . -7.0(6) no
C41 Pd1 N2 C7 . . . . 129.(3) no
Cl5' Pd1 N2 C7 . . . . 178.(2) no
C41' Pd1 N2 C7 . . . . -7.5(9) no
N1 Pd1 N2 C3 . . . . -1.2(4) no
Cl5 Pd1 N2 C3 . . . . 176.6(5) no
C41 Pd1 N2 C3 . . . . -47.(3) no
Cl5' Pd1 N2 C3 . . . . 1.(3) no
C41' Pd1 N2 C3 . . . . 176.1(8) no
C8 N1 C2 C3 . . . . 177.5(5) no
Pd1 N1 C2 C3 . . . . -3.7(7) no
C8 N1 C2 C1 . . . . -3.6(10) no
Pd1 N1 C2 C1 . . . . 175.2(5) no
C7 N2 C3 C4 . . . . 1.9(10) no
Pd1 N2 C3 C4 . . . . 178.7(6) no
C7 N2 C3 C2 . . . . -177.0(6) no
Pd1 N2 C3 C2 . . . . -0.3(7) no
N1 C2 C3 N2 . . . . 2.7(9) no
C1 C2 C3 N2 . . . . -176.3(6) no
N1 C2 C3 C4 . . . . -176.2(7) no
C1 C2 C3 C4 . . . . 4.8(10) no
N2 C3 C4 C5 . . . . -1.9(11) no
C2 C3 C4 C5 . . . . 176.9(7) no
C3 C4 C5 C6 . . . . 0.3(13) no
C4 C5 C6 C7 . . . . 1.3(14) no
C3 N2 C7 C6 . . . . -0.4(11) no
Pd1 N2 C7 C6 . . . . -176.6(6) no
C5 C6 C7 N2 . . . . -1.3(13) no
C2 N1 C8 C13 . . . . 96.5(7) no
Pd1 N1 C8 C13 . . . . -82.2(6) no
C2 N1 C8 C9 . . . . -89.8(7) no
Pd1 N1 C8 C9 . . . . 91.5(6) no
C13 C8 C9 C10 . . . . -3.5(9) no
N1 C8 C9 C10 . . . . -177.0(6) no
C13 C8 C9 C15 . . . . 177.0(6) no
N1 C8 C9 C15 . . . . 3.5(9) no
C8 C9 C10 C11 . . . . 2.2(10) no
C15 C9 C10 C11 . . . . -178.3(6) no
C9 C10 C11 C12 . . . . -0.2(10) no
C9 C10 C11 C14 . . . . 178.9(7) no
C10 C11 C12 C13 . . . . -0.6(10) no
C14 C11 C12 C13 . . . . -179.7(7) no
C11 C12 C13 C8 . . . . -0.7(10) no
C11 C12 C13 C28 . . . . 178.8(6) no
C9 C8 C13 C12 . . . . 2.8(9) no
N1 C8 C13 C12 . . . . 176.2(6) no
C9 C8 C13 C28 . . . . -176.7(6) no
N1 C8 C13 C28 . . . . -3.3(9) no
C10 C9 C15 C22 . . . . 29.1(8) no
C8 C9 C15 C22 . . . . -151.5(6) no
C10 C9 C15 C16 . . . . -99.0(7) no
C8 C9 C15 C16 . . . . 80.5(7) no
C22 C15 C16 C21 . . . . 97.1(7) no
C9 C15 C16 C21 . . . . -135.8(6) no
C22 C15 C16 C17 . . . . -83.6(8) no
C9 C15 C16 C17 . . . . 43.4(8) no
C21 C16 C17 C18 . . . . 1.9(11) no
C15 C16 C17 C18 . . . . -177.4(7) no
C16 C17 C18 C19 . . . . -1.2(12) no
C17 C18 C19 C20 . . . . 0.1(13) no
C17 C18 C19 Cl1 . . . . 178.0(6) no
C18 C19 C20 C21 . . . . 0.4(12) no
Cl1 C19 C20 C21 . . . . -177.4(6) no
C19 C20 C21 C16 . . . . 0.3(11) no
C17 C16 C21 C20 . . . . -1.4(10) no
C15 C16 C21 C20 . . . . 177.9(6) no
C16 C15 C22 C27 . . . . -166.5(6) no
C9 C15 C22 C27 . . . . 66.5(8) no
C16 C15 C22 C23 . . . . 14.5(9) no
C9 C15 C22 C23 . . . . -112.5(7) no
C27 C22 C23 C24 . . . . -2.3(12) no
C15 C22 C23 C24 . . . . 176.8(7) no
C22 C23 C24 C25 . . . . 1.0(14) no
C23 C24 C25 C26 . . . . 0.8(15) no
C23 C24 C25 Cl2 . . . . -178.8(7) no
C24 C25 C26 C27 . . . . -1.3(15) no
Cl2 C25 C26 C27 . . . . 178.2(7) no
C23 C22 C27 C26 . . . . 1.7(12) no
C15 C22 C27 C26 . . . . -177.4(7) no
C25 C26 C27 C22 . . . . 0.1(13) no
C12 C13 C28 C29 . . . . -24.9(9) no
C8 C13 C28 C29 . . . . 154.6(6) no
C12 C13 C28 C35 . . . . 102.7(7) no
C8 C13 C28 C35 . . . . -77.8(7) no
C35 C28 C29 C34 . . . . -16.5(9) no
C13 C28 C29 C34 . . . . 109.2(7) no
C35 C28 C29 C30 . . . . 163.5(7) no
C13 C28 C29 C30 . . . . -70.7(8) no
C34 C29 C30 C31 . . . . -3.8(12) no
C28 C29 C30 C31 . . . . 176.2(8) no
C29 C30 C31 C32 . . . . 3.4(14) no
C30 C31 C32 C33 . . . . -1.0(15) no
C30 C31 C32 Cl3 . . . . -179.5(7) no
C31 C32 C33 C34 . . . . -0.8(14) no
Cl3 C32 C33 C34 . . . . 177.8(6) no
C30 C29 C34 C33 . . . . 2.0(11) no
C28 C29 C34 C33 . . . . -178.0(7) no
C32 C33 C34 C29 . . . . 0.3(12) no
C29 C28 C35 C40 . . . . 83.5(8) no
C13 C28 C35 C40 . . . . -43.2(8) no
C29 C28 C35 C36 . . . . -92.9(8) no
C13 C28 C35 C36 . . . . 140.4(7) no
C40 C35 C36 C37 . . . . 2.6(12) no
C28 C35 C36 C37 . . . . 179.2(8) no
C35 C36 C37 C38 . . . . -2.0(14) no
C36 C37 C38 C39 . . . . 0.1(14) no
C36 C37 C38 Cl4 . . . . -177.9(7) no
C37 C38 C39 C40 . . . . 1.2(13) no
Cl4 C38 C39 C40 . . . . 179.2(6) no
C36 C35 C40 C39 . . . . -1.3(11) no
C28 C35 C40 C39 . . . . -177.8(7) no
C38 C39 C40 C35 . . . . -0.6(12) no
