#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:07:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557467.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_1557467
loop_
_publ_author_name
'Dai, Shengyu'
'Li, Shuaikang'
'Xu, Guoyong'
'Wu, Cheng'
'Liao, Yudan'
'Guo, Lihua'
_publ_section_title
;
 Flexible cycloalkyl substituents in insertion polymerization with
 α-diimine nickel and palladium species
;
_journal_issue                   7
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1393
_journal_page_last               1400
_journal_paper_doi               10.1039/C9PY01901D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C61 H79 Cl N2 Pd'
_chemical_formula_weight         982.11
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-05 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                115.914(4)
_cell_angle_beta                 92.6830(10)
_cell_angle_gamma                110.251(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9521(9)
_cell_length_b                   12.1033(11)
_cell_length_c                   12.5780(11)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.216
_cell_measurement_theta_min      2.546
_cell_volume                     1367.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6929
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.874
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1555P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                4799
_reflns_number_total             5785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9py01901d2.cif
_cod_data_source_block           181126c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557467--1557468.cif.
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1557467
loop_
_symmetry_equiv_pos_as_xyz
'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_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
Pd1 Pd 0.52116(6) 0.21486(5) 0.42274(6) 0.0471(3) Uani 1 1 d . . .
Cl1 Cl 0.4200(18) 0.0627(19) 0.4725(19) 0.067(4) Uani 0.60(2) 1 d P A 1
Cl1' Cl 0.647(3) 0.120(2) 0.355(3) 0.067(6) Uani 0.40(2) 1 d P A 2
N1 N 0.4101(11) 0.3385(11) 0.4869(11) 0.035(3) Uani 1 1 d . A .
N2 N 0.6129(11) 0.3666(11) 0.3753(11) 0.034(3) Uani 1 1 d . A .
C1 C 0.4669(9) 0.4555(9) 0.4685(9) 0.028(2) Uani 1 1 d . . .
C2 C 0.5594(11) 0.4558(11) 0.4076(11) 0.039(2) Uani 1 1 d . A .
C3 C 0.5884(9) 0.5767(12) 0.3987(10) 0.042(3) Uani 1 1 d . . .
C4 C 0.4973(12) 0.6285(13) 0.4618(12) 0.036(3) Uani 1 1 d . A .
C5 C 0.4141(9) 0.5526(10) 0.5092(9) 0.035(2) Uani 1 1 d . A .
C6 C 0.3266(10) 0.5979(10) 0.5714(11) 0.044(3) Uani 1 1 d . . .
H6 H 0.2721 0.5504 0.6050 0.052 Uiso 1 1 calc R A .
C7 C 0.3206(12) 0.7171(12) 0.5836(12) 0.053(3) Uani 1 1 d . A .
H7 H 0.2594 0.7459 0.6237 0.063 Uiso 1 1 calc R . .
C8 C 0.4038(13) 0.7941(12) 0.5374(14) 0.046(3) Uani 1 1 d . . .
H8 H 0.3987 0.8735 0.5488 0.055 Uiso 1 1 calc R A .
C9 C 0.4957(11) 0.7504(11) 0.4732(12) 0.048(3) Uani 1 1 d . A .
C10 C 0.5818(14) 0.8129(14) 0.4188(14) 0.047(4) Uani 1 1 d . . .
H10 H 0.5810 0.8907 0.4216 0.057 Uiso 1 1 calc R A .
C11 C 0.6668(14) 0.7612(14) 0.3618(13) 0.063(4) Uani 1 1 d . A .
H11 H 0.7242 0.8063 0.3280 0.076 Uiso 1 1 calc R . .
C12 C 0.6718(13) 0.6434(15) 0.3519(13) 0.050(4) Uani 1 1 d . A .
H12 H 0.7323 0.6118 0.3132 0.060 Uiso 1 1 calc R . .
C13 C 0.7203(9) 0.3892(9) 0.3243(8) 0.028(2) Uani 1 1 d . . .
C14 C 0.8485(9) 0.4777(9) 0.3999(9) 0.033(2) Uani 1 1 d . A .
C15 C 0.9510(10) 0.5079(10) 0.3425(9) 0.040(2) Uani 1 1 d . . .
H15 H 1.0368 0.5673 0.3907 0.048 Uiso 1 1 calc R A .
C16 C 0.9327(11) 0.4545(10) 0.2179(10) 0.040(2) Uani 1 1 d . A .
C17 C 0.8058(10) 0.3603(10) 0.1461(10) 0.041(2) Uani 1 1 d . . .
H17 H 0.7930 0.3196 0.0620 0.050 Uiso 1 1 calc R A .
C18 C 0.6977(10) 0.3249(10) 0.1954(9) 0.036(2) Uani 1 1 d . A .
C19 C 0.8750(10) 0.5372(10) 0.5382(9) 0.039(2) Uani 1 1 d . . .
H19 H 0.7881 0.5075 0.5580 0.047 Uiso 1 1 calc R A .
C20 C 0.9375(15) 0.6896(13) 0.6077(12) 0.063(3) Uani 1 1 d . A .
H20A H 0.8789 0.7233 0.5836 0.075 Uiso 1 1 calc R . .
H20B H 1.0220 0.7226 0.5870 0.075 Uiso 1 1 calc R . .
C21 C 0.9617(17) 0.7432(15) 0.7455(13) 0.073(4) Uani 1 1 d . . .
H21A H 1.0080 0.8404 0.7867 0.087 Uiso 1 1 calc R A .
H21B H 0.8761 0.7206 0.7673 0.087 Uiso 1 1 calc R . .
C22 C 1.0401(16) 0.6884(14) 0.7872(12) 0.070(4) Uani 1 1 d . A .
H22A H 1.0448 0.7185 0.8731 0.084 Uiso 1 1 calc R . .
H22B H 1.1306 0.7234 0.7777 0.084 Uiso 1 1 calc R . .
C23 C 0.982(2) 0.5339(17) 0.7180(14) 0.074(5) Uani 1 1 d . . .
H23A H 0.8974 0.4985 0.7377 0.089 Uiso 1 1 calc R A .
H23B H 1.0428 0.5037 0.7441 0.089 Uiso 1 1 calc R . .
C24 C 0.9593(15) 0.4784(13) 0.5792(12) 0.054(4) Uani 1 1 d . A .
H24A H 1.0449 0.5021 0.5576 0.065 Uiso 1 1 calc R . .
H24B H 0.9136 0.3811 0.5381 0.065 Uiso 1 1 calc R . .
C25 C 1.0459(10) 0.4935(12) 0.1573(10) 0.046(3) Uani 1 1 d . . .
H25 H 1.0176 0.4206 0.0731 0.055 Uiso 1 1 calc R A .
C26 C 1.1816(12) 0.5062(15) 0.2090(14) 0.064(3) Uani 1 1 d . A .
H26A H 1.2110 0.5729 0.2945 0.076 Uiso 1 1 calc R . .
H26B H 1.1722 0.4207 0.2028 0.076 Uiso 1 1 calc R . .
C27 C 1.2840(13) 0.5451(14) 0.1458(13) 0.062(3) Uani 1 1 d . . .
H27A H 1.2587 0.4740 0.0621 0.074 Uiso 1 1 calc R A .
H27B H 1.3685 0.5542 0.1840 0.074 Uiso 1 1 calc R . .
C28 C 1.3030(14) 0.6754(15) 0.1470(16) 0.075(4) Uani 1 1 d . A .
H28A H 1.3681 0.6941 0.1008 0.090 Uiso 1 1 calc R . .
H28B H 1.3364 0.7489 0.2299 0.090 Uiso 1 1 calc R . .
C29 C 1.1692(18) 0.664(2) 0.091(2) 0.105(7) Uani 1 1 d . . .
H29A H 1.1439 0.6002 0.0050 0.126 Uiso 1 1 calc R A .
H29B H 1.1799 0.7507 0.1001 0.126 Uiso 1 1 calc R . .
C30 C 1.0567(17) 0.6182(19) 0.1503(19) 0.087(5) Uani 1 1 d . A .
H30A H 1.0726 0.6906 0.2317 0.105 Uiso 1 1 calc R . .
H30B H 0.9722 0.6000 0.1038 0.105 Uiso 1 1 calc R . .
C31 C 0.5572(11) 0.2220(10) 0.1171(10) 0.048(3) Uani 1 1 d . . .
H31 H 0.5020 0.1995 0.1698 0.057 Uiso 1 1 calc R A .
C32 C 0.5595(18) 0.0937(16) 0.0187(18) 0.090(6) Uani 1 1 d . A .
H32A H 0.6025 0.0577 0.0566 0.108 Uiso 1 1 calc R . .
H32B H 0.6137 0.1155 -0.0340 0.108 Uiso 1 1 calc R . .
C33 C 0.419(2) -0.017(2) -0.061(2) 0.105(8) Uani 1 1 d . . .
H33A H 0.4272 -0.0951 -0.1242 0.126 Uiso 1 1 calc R A .
H33B H 0.3643 -0.0454 -0.0113 0.126 Uiso 1 1 calc R . .
C34 C 0.3560(17) 0.047(2) -0.1167(19) 0.108(7) Uani 1 1 d . A .
H34A H 0.4062 0.0635 -0.1736 0.129 Uiso 1 1 calc R . .
H34B H 0.2652 -0.0167 -0.1623 0.129 Uiso 1 1 calc R . .
C35 C 0.3526(17) 0.1756(18) -0.026(2) 0.109(7) Uani 1 1 d . . .
H35A H 0.2910 0.1579 0.0235 0.130 Uiso 1 1 calc R A .
H35B H 0.3207 0.2148 -0.0677 0.130 Uiso 1 1 calc R . .
C36 C 0.4906(14) 0.2731(14) 0.0548(16) 0.077(5) Uani 1 1 d . A .
H36A H 0.5474 0.2997 0.0058 0.092 Uiso 1 1 calc R . .
H36B H 0.4839 0.3532 0.1162 0.092 Uiso 1 1 calc R . .
C37 C 0.3011(11) 0.3114(10) 0.5575(10) 0.039(2) Uani 1 1 d . . .
C38 C 0.3260(10) 0.3669(9) 0.6816(9) 0.036(2) Uani 1 1 d . A .
C39 C 0.2221(11) 0.3343(11) 0.7335(10) 0.043(2) Uani 1 1 d . . .
H39 H 0.2396 0.3742 0.8178 0.052 Uiso 1 1 calc R A .
C40 C 0.0909(10) 0.2444(10) 0.6674(9) 0.037(2) Uani 1 1 d . A .
C41 C 0.0685(11) 0.1917(11) 0.5428(10) 0.043(3) Uani 1 1 d . . .
H41 H -0.0186 0.1351 0.4964 0.051 Uiso 1 1 calc R A .
C42 C 0.1682(10) 0.2185(10) 0.4834(9) 0.037(2) Uani 1 1 d . A .
C43 C 0.4671(10) 0.4656(11) 0.7624(10) 0.051(3) Uani 1 1 d . . .
H43 H 0.5250 0.4845 0.7100 0.062 Uiso 1 1 calc R A .
C44 C 0.4710(14) 0.5992(13) 0.8592(15) 0.081(5) Uani 1 1 d . A .
H44A H 0.4414 0.6424 0.8204 0.097 Uiso 1 1 calc R . .
H44B H 0.4107 0.5833 0.9100 0.097 Uiso 1 1 calc R . .
C45 C 0.6126(18) 0.6908(17) 0.9372(18) 0.096(6) Uani 1 1 d . . .
H45A H 0.6708 0.7105 0.8862 0.115 Uiso 1 1 calc R A .
H45B H 0.6131 0.7752 0.9981 0.115 Uiso 1 1 calc R . .
C46 C 0.6651(19) 0.635(3) 0.9967(17) 0.127(10) Uani 1 1 d . A .
H46A H 0.6100 0.6190 1.0511 0.152 Uiso 1 1 calc R . .
H46B H 0.7550 0.6981 1.0451 0.152 Uiso 1 1 calc R . .
C47 C 0.6688(17) 0.496(3) 0.900(2) 0.121(10) Uani 1 1 d . . .
H47A H 0.7291 0.5118 0.8492 0.145 Uiso 1 1 calc R A .
H47B H 0.7005 0.4567 0.9420 0.145 Uiso 1 1 calc R . .
C48 C 0.5213(15) 0.3961(18) 0.8184(17) 0.078(5) Uani 1 1 d . A .
H48A H 0.5225 0.3144 0.7543 0.093 Uiso 1 1 calc R . .
H48B H 0.4635 0.3719 0.8679 0.093 Uiso 1 1 calc R . .
C49 C -0.0176(10) 0.2078(11) 0.7327(10) 0.043(2) Uani 1 1 d . . .
H49 H 0.0004 0.2893 0.8095 0.051 Uiso 1 1 calc R A .
C50 C -0.0078(16) 0.1037(18) 0.7645(16) 0.077(4) Uani 1 1 d . A .
H50A H 0.0803 0.1387 0.8153 0.092 Uiso 1 1 calc R . .
H50B H -0.0186 0.0235 0.6906 0.092 Uiso 1 1 calc R . .
C51 C -0.1148(19) 0.0665(19) 0.8317(17) 0.089(5) Uani 1 1 d . . .
H51A H -0.0987 0.1447 0.9093 0.106 Uiso 1 1 calc R A .
H51B H -0.1085 -0.0032 0.8475 0.106 Uiso 1 1 calc R . .
C52 C -0.2580(16) 0.0156(16) 0.7562(15) 0.081(5) Uani 1 1 d . A .
H52A H -0.2759 -0.0637 0.6789 0.097 Uiso 1 1 calc R . .
H52B H -0.3243 -0.0078 0.7999 0.097 Uiso 1 1 calc R . .
C53 C -0.2651(15) 0.1243(18) 0.7358(17) 0.083(5) Uani 1 1 d . . .
H53A H -0.2485 0.2028 0.8134 0.099 Uiso 1 1 calc R A .
H53B H -0.3540 0.0955 0.6896 0.099 Uiso 1 1 calc R . .
C54 C -0.1592(12) 0.1611(15) 0.6651(13) 0.059(3) Uani 1 1 d . A .
H54A H -0.1787 0.0831 0.5864 0.071 Uiso 1 1 calc R . .
H54B H -0.1657 0.2319 0.6512 0.071 Uiso 1 1 calc R . .
C55 C 0.1367(10) 0.1555(9) 0.3449(9) 0.040(2) Uani 1 1 d . . .
H55 H 0.2219 0.1848 0.3223 0.048 Uiso 1 1 calc R A .
C56 C 0.0778(18) 0.0021(14) 0.2819(14) 0.062(4) Uani 1 1 d . A .
H56A H -0.0025 -0.0299 0.3085 0.075 Uiso 1 1 calc R . .
H56B H 0.1418 -0.0264 0.3060 0.075 Uiso 1 1 calc R . .
C57 C 0.043(2) -0.0629(15) 0.1407(14) 0.071(5) Uani 1 1 d . . .
H57A H -0.0004 -0.1600 0.1044 0.085 Uiso 1 1 calc R A .
H57B H 0.1235 -0.0395 0.1122 0.085 Uiso 1 1 calc R . .
C58 C -0.0552(18) -0.0091(14) 0.1024(12) 0.083(5) Uani 1 1 d . A .
H58A H -0.0760 -0.0466 0.0148 0.099 Uiso 1 1 calc R . .
H58B H -0.1381 -0.0368 0.1271 0.099 Uiso 1 1 calc R . .
C59 C 0.011(2) 0.1412(14) 0.1626(12) 0.076(5) Uani 1 1 d . . .
H59A H -0.0486 0.1745 0.1398 0.092 Uiso 1 1 calc R A .
H59B H 0.0916 0.1677 0.1339 0.092 Uiso 1 1 calc R . .
C60 C 0.0484(16) 0.2045(13) 0.2997(11) 0.060(3) Uani 1 1 d . A .
H60A H 0.0937 0.3013 0.3342 0.072 Uiso 1 1 calc R . .
H60B H -0.0331 0.1855 0.3286 0.072 Uiso 1 1 calc R . .
C61 C 0.604(6) 0.079(7) 0.335(9) 0.067(17) Uani 0.60(2) 1 d P A 1
H61A H 0.6981 0.1274 0.3451 0.101 Uiso 0.60(2) 1 calc PR A 1
H61B H 0.5612 0.0279 0.2497 0.101 Uiso 0.60(2) 1 calc PR A 1
H61C H 0.5916 0.0201 0.3686 0.101 Uiso 0.60(2) 1 calc PR A 1
C61' C 0.447(10) 0.038(10) 0.447(11) 0.07(2) Uani 0.40(2) 1 d P A 2
H61D H 0.4989 -0.0134 0.4171 0.101 Uiso 0.40(2) 1 calc PR A 2
H61E H 0.3547 -0.0163 0.4039 0.101 Uiso 0.40(2) 1 calc PR A 2
H61F H 0.4533 0.0658 0.5324 0.101 Uiso 0.40(2) 1 calc PR A 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 Pd1 Cl1' 13.7(17) . . ?
C61 Pd1 N2 102.0(18) . . ?
Cl1' Pd1 N2 93.2(8) . . ?
C61 Pd1 N1 171(2) . . ?
Cl1' Pd1 N1 170.9(7) . . ?
N2 Pd1 N1 77.8(5) . . ?
C61 Pd1 Cl1 80.4(18) . . ?
Cl1' Pd1 Cl1 89.4(7) . . ?
N2 Pd1 Cl1 177.4(6) . . ?
N1 Pd1 Cl1 99.7(5) . . ?
C61 Pd1 C61' 67(2) . . ?
Cl1' Pd1 C61' 76.1(18) . . ?
N2 Pd1 C61' 168.8(19) . . ?
N1 Pd1 C61' 113.0(18) . . ?
Cl1 Pd1 C61' 13.5(18) . . ?
C1 N1 C37 127.4(10) . . ?
C1 N1 Pd1 109.8(8) . . ?
C37 N1 Pd1 122.3(8) . . ?
C2 N2 C13 117.0(10) . . ?
C2 N2 Pd1 112.5(9) . . ?
C13 N2 Pd1 130.4(8) . . ?
C2 C1 C5 124.9(10) . . ?
C2 C1 N1 115.7(9) . . ?
C5 C1 N1 119.3(9) . . ?
C1 C2 N2 123.9(11) . . ?
C1 C2 C3 102.5(10) . . ?
N2 C2 C3 133.4(11) . . ?
C12 C3 C2 137.3(12) . . ?
C12 C3 C4 120.1(12) . . ?
C2 C3 C4 102.6(9) . . ?
C5 C4 C9 123.7(12) . . ?
C5 C4 C3 116.4(11) . . ?
C9 C4 C3 119.9(11) . . ?
C6 C5 C1 147.4(10) . . ?
C6 C5 C4 118.9(10) . . ?
C1 C5 C4 93.6(9) . . ?
C5 C6 C7 119.2(11) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 122.3(11) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 119.9(11) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 126.9(11) . . ?
C10 C9 C4 117.2(12) . . ?
C8 C9 C4 115.9(11) . . ?
C11 C10 C9 120.7(13) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 122.9(13) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C3 C12 C11 119.1(13) . . ?
C3 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N2 C13 C14 119.4(9) . . ?
N2 C13 C18 118.7(9) . . ?
C14 C13 C18 121.9(9) . . ?
C15 C14 C13 116.5(9) . . ?
C15 C14 C19 121.6(8) . . ?
C13 C14 C19 121.9(9) . . ?
C16 C15 C14 123.7(9) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C17 117.8(10) . . ?
C15 C16 C25 122.7(9) . . ?
C17 C16 C25 119.5(10) . . ?
C18 C17 C16 122.3(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 117.5(8) . . ?
C17 C18 C31 122.7(9) . . ?
C13 C18 C31 119.7(9) . . ?
C20 C19 C14 114.1(9) . . ?
C20 C19 C24 111.4(10) . . ?
C14 C19 C24 109.7(9) . . ?
C20 C19 H19 107.1 . . ?
C14 C19 H19 107.1 . . ?
C24 C19 H19 107.1 . . ?
C19 C20 C21 111.7(12) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 112.5(12) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 113.0(13) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 111.8(13) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 110.0(12) . . ?
C19 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C30 C25 C26 111.7(11) . . ?
C30 C25 C16 109.9(10) . . ?
C26 C25 C16 116.6(10) . . ?
C30 C25 H25 105.9 . . ?
C26 C25 H25 105.9 . . ?
C16 C25 H25 105.9 . . ?
C27 C26 C25 112.6(11) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 113.1(12) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 109.4(12) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 112.8(14) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C25 C30 C29 112.8(14) . . ?
C25 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 106.7(13) . . ?
C36 C31 C18 113.0(9) . . ?
C32 C31 C18 111.9(11) . . ?
C36 C31 H31 108.4 . . ?
C32 C31 H31 108.4 . . ?
C18 C31 H31 108.4 . . ?
C31 C32 C33 114.4(15) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 105.9(17) . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 114.2(17) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 110.4(16) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C31 C36 C35 115.7(13) . . ?
C31 C36 H36A 108.4 . . ?
C35 C36 H36A 108.4 . . ?
C31 C36 H36B 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 C42 120.5(10) . . ?
C38 C37 N1 124.0(10) . . ?
C42 C37 N1 115.5(9) . . ?
C39 C38 C37 118.7(9) . . ?
C39 C38 C43 119.8(9) . . ?
C37 C38 C43 121.4(9) . . ?
C38 C39 C40 123.9(10) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C41 C40 C39 116.1(10) . . ?
C41 C40 C49 123.6(9) . . ?
C39 C40 C49 120.3(9) . . ?
C42 C41 C40 123.5(9) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C41 C42 C37 117.2(9) . . ?
C41 C42 C55 120.8(9) . . ?
C37 C42 C55 121.9(9) . . ?
C44 C43 C38 112.8(10) . . ?
C44 C43 C48 112.1(12) . . ?
C38 C43 C48 108.7(10) . . ?
C44 C43 H43 107.7 . . ?
C38 C43 H43 107.7 . . ?
C48 C43 H43 107.7 . . ?
C45 C44 C43 110.0(14) . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 113.6(16) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 111.0(15) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 108.4(18) . . ?
C48 C47 H47A 110.0 . . ?
C46 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C43 C48 C47 109.3(15) . . ?
C43 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C54 110.1(10) . . ?
C50 C49 C40 110.4(10) . . ?
C54 C49 C40 114.9(9) . . ?
C50 C49 H49 107.0 . . ?
C54 C49 H49 107.0 . . ?
C40 C49 H49 107.0 . . ?
C49 C50 C51 111.4(12) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.4(14) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 108.0(12) . . ?
C53 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 109.9(13) . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C49 C54 C53 112.4(11) . . ?
C49 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C49 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C60 C55 C56 111.1(10) . . ?
C60 C55 C42 112.0(9) . . ?
C56 C55 C42 112.3(9) . . ?
C60 C55 H55 107.0 . . ?
C56 C55 H55 107.0 . . ?
C42 C55 H55 107.0 . . ?
C55 C56 C57 112.6(12) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C58 108.8(13) . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C59 C58 C57 109.0(13) . . ?
C59 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 C60 111.9(12) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C55 C60 C59 113.7(12) . . ?
C55 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C55 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
Pd1 C61 H61A 109.5 . . ?
Pd1 C61 H61B 109.5 . . ?
Pd1 C61 H61C 109.5 . . ?
Pd1 C61' H61D 109.5 . . ?
Pd1 C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
Pd1 C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
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 C61 2.07(8) . ?
Pd1 Cl1' 2.07(3) . ?
Pd1 N2 2.115(11) . ?
Pd1 N1 2.160(11) . ?
Pd1 Cl1 2.161(19) . ?
Pd1 C61' 2.18(10) . ?
N1 C1 1.462(15) . ?
N1 C37 1.551(16) . ?
N2 C2 1.323(17) . ?
N2 C13 1.368(15) . ?
C1 C2 1.299(16) . ?
C1 C5 1.396(14) . ?
C2 C3 1.441(16) . ?
C3 C12 1.338(18) . ?
C3 C4 1.446(17) . ?
C4 C5 1.407(17) . ?
C4 C9 1.426(17) . ?
C5 C6 1.375(16) . ?
C6 C7 1.408(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(2) . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.403(13) . ?
C13 C18 1.422(13) . ?
C14 C15 1.392(14) . ?
C14 C19 1.530(13) . ?
C15 C16 1.381(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(15) . ?
C16 C25 1.530(15) . ?
C17 C18 1.386(15) . ?
C17 H17 0.9300 . ?
C18 C31 1.533(14) . ?
C19 C20 1.515(17) . ?
C19 C24 1.535(18) . ?
C19 H19 0.9800 . ?
C20 C21 1.53(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.45(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.54(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.54(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.51(2) . ?
C25 C26 1.523(16) . ?
C25 H25 0.9800 . ?
C26 C27 1.468(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.51(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.53(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.53(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.487(19) . ?
C31 C32 1.52(2) . ?
C31 H31 0.9800 . ?
C32 C33 1.56(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.54(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.49(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.511(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.370(14) . ?
C37 C42 1.441(15) . ?
C38 C39 1.364(15) . ?
C38 C43 1.538(13) . ?
C39 C40 1.398(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(14) . ?
C40 C49 1.526(15) . ?
C41 C42 1.378(15) . ?
C41 H41 0.9300 . ?
C42 C55 1.529(14) . ?
C43 C44 1.525(19) . ?
C43 C48 1.54(2) . ?
C43 H43 0.9800 . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.42(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.60(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.59(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.514(19) . ?
C49 C54 1.515(16) . ?
C49 H49 0.9800 . ?
C50 C51 1.53(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.56(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.47(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.56(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C60 1.500(17) . ?
C55 C56 1.526(18) . ?
C55 H55 0.9800 . ?
C56 C57 1.56(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.58(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.50(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.514(18) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
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
C61 Pd1 N1 C1 -93(11) . . . . ?
Cl1' Pd1 N1 C1 3(7) . . . . ?
N2 Pd1 N1 C1 -3.8(7) . . . . ?
Cl1 Pd1 N1 C1 176.9(9) . . . . ?
C61' Pd1 N1 C1 179(4) . . . . ?
C61 Pd1 N1 C37 95(11) . . . . ?
Cl1' Pd1 N1 C37 -169(6) . . . . ?
N2 Pd1 N1 C37 -175.9(10) . . . . ?
Cl1 Pd1 N1 C37 4.8(11) . . . . ?
C61' Pd1 N1 C37 7(4) . . . . ?
C61 Pd1 N2 C2 171(2) . . . . ?
Cl1' Pd1 N2 C2 -178.7(12) . . . . ?
N1 Pd1 N2 C2 0.3(8) . . . . ?
Cl1 Pd1 N2 C2 15(17) . . . . ?
C61' Pd1 N2 C2 165(16) . . . . ?
C61 Pd1 N2 C13 -13(2) . . . . ?
Cl1' Pd1 N2 C13 -2.8(14) . . . . ?
N1 Pd1 N2 C13 176.2(11) . . . . ?
Cl1 Pd1 N2 C13 -169(16) . . . . ?
C61' Pd1 N2 C13 -19(16) . . . . ?
C37 N1 C1 C2 178.7(11) . . . . ?
Pd1 N1 C1 C2 7.1(12) . . . . ?
C37 N1 C1 C5 -5.3(17) . . . . ?
Pd1 N1 C1 C5 -176.9(7) . . . . ?
C5 C1 C2 N2 176.4(11) . . . . ?
N1 C1 C2 N2 -7.9(16) . . . . ?
C5 C1 C2 C3 0.9(14) . . . . ?
N1 C1 C2 C3 176.7(9) . . . . ?
C13 N2 C2 C1 -172.4(10) . . . . ?
Pd1 N2 C2 C1 4.1(14) . . . . ?
C13 N2 C2 C3 1.5(19) . . . . ?
Pd1 N2 C2 C3 178.0(10) . . . . ?
C1 C2 C3 C12 178.8(13) . . . . ?
N2 C2 C3 C12 4(2) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
N2 C2 C3 C4 -175.2(13) . . . . ?
C12 C3 C4 C5 -179.4(11) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C12 C3 C4 C9 0.5(17) . . . . ?
C2 C3 C4 C9 179.9(10) . . . . ?
C2 C1 C5 C6 -178.8(15) . . . . ?
N1 C1 C5 C6 6(2) . . . . ?
C2 C1 C5 C4 -0.9(13) . . . . ?
N1 C1 C5 C4 -176.5(10) . . . . ?
C9 C4 C5 C6 -0.8(17) . . . . ?
C3 C4 C5 C6 179.2(10) . . . . ?
C9 C4 C5 C1 -179.4(11) . . . . ?
C3 C4 C5 C1 0.5(12) . . . . ?
C1 C5 C6 C7 179.0(14) . . . . ?
C4 C5 C6 C7 1.4(16) . . . . ?
C5 C6 C7 C8 -1.9(18) . . . . ?
C6 C7 C8 C9 1.6(19) . . . . ?
C7 C8 C9 C10 177.9(13) . . . . ?
C7 C8 C9 C4 -0.8(18) . . . . ?
C5 C4 C9 C10 -178.4(11) . . . . ?
C3 C4 C9 C10 1.6(17) . . . . ?
C5 C4 C9 C8 0.4(18) . . . . ?
C3 C4 C9 C8 -179.5(11) . . . . ?
C8 C9 C10 C11 178.8(13) . . . . ?
C4 C9 C10 C11 -2.5(19) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C2 C3 C12 C11 179.2(13) . . . . ?
C4 C3 C12 C11 -1.8(18) . . . . ?
C10 C11 C12 C3 1(2) . . . . ?
C2 N2 C13 C14 82.5(13) . . . . ?
Pd1 N2 C13 C14 -93.2(12) . . . . ?
C2 N2 C13 C18 -95.7(12) . . . . ?
Pd1 N2 C13 C18 88.6(12) . . . . ?
N2 C13 C14 C15 -173.1(9) . . . . ?
C18 C13 C14 C15 5.0(13) . . . . ?
N2 C13 C14 C19 7.4(14) . . . . ?
C18 C13 C14 C19 -174.5(8) . . . . ?
C13 C14 C15 C16 -0.9(15) . . . . ?
C19 C14 C15 C16 178.6(9) . . . . ?
C14 C15 C16 C17 -3.3(16) . . . . ?
C14 C15 C16 C25 177.5(10) . . . . ?
C15 C16 C17 C18 3.6(16) . . . . ?
C25 C16 C17 C18 -177.2(10) . . . . ?
C16 C17 C18 C13 0.2(15) . . . . ?
C16 C17 C18 C31 179.5(10) . . . . ?
N2 C13 C18 C17 173.4(10) . . . . ?
C14 C13 C18 C17 -4.7(14) . . . . ?
N2 C13 C18 C31 -5.9(14) . . . . ?
C14 C13 C18 C31 176.0(9) . . . . ?
C15 C14 C19 C20 57.6(13) . . . . ?
C13 C14 C19 C20 -122.9(11) . . . . ?
C15 C14 C19 C24 -68.1(13) . . . . ?
C13 C14 C19 C24 111.3(11) . . . . ?
C14 C19 C20 C21 -179.9(10) . . . . ?
C24 C19 C20 C21 -55.1(15) . . . . ?
C19 C20 C21 C22 54.4(17) . . . . ?
C20 C21 C22 C23 -53.1(19) . . . . ?
C21 C22 C23 C24 53(2) . . . . ?
C20 C19 C24 C23 54.8(15) . . . . ?
C14 C19 C24 C23 -177.9(11) . . . . ?
C22 C23 C24 C19 -53.1(19) . . . . ?
C15 C16 C25 C30 -86.6(14) . . . . ?
C17 C16 C25 C30 94.2(14) . . . . ?
C15 C16 C25 C26 41.8(16) . . . . ?
C17 C16 C25 C26 -137.3(11) . . . . ?
C30 C25 C26 C27 -51.9(17) . . . . ?
C16 C25 C26 C27 -179.5(11) . . . . ?
C25 C26 C27 C28 57.0(17) . . . . ?
C26 C27 C28 C29 -56.6(18) . . . . ?
C27 C28 C29 C30 53(2) . . . . ?
C26 C25 C30 C29 48(2) . . . . ?
C16 C25 C30 C29 179.5(14) . . . . ?
C28 C29 C30 C25 -50(2) . . . . ?
C17 C18 C31 C36 -71.2(15) . . . . ?
C13 C18 C31 C36 108.0(13) . . . . ?
C17 C18 C31 C32 49.3(16) . . . . ?
C13 C18 C31 C32 -131.5(13) . . . . ?
C36 C31 C32 C33 -58(2) . . . . ?
C18 C31 C32 C33 177.6(17) . . . . ?
C31 C32 C33 C34 58(2) . . . . ?
C32 C33 C34 C35 -54(2) . . . . ?
C33 C34 C35 C36 53(2) . . . . ?
C32 C31 C36 C35 55(2) . . . . ?
C18 C31 C36 C35 178.9(15) . . . . ?
C34 C35 C36 C31 -54(3) . . . . ?
C1 N1 C37 C38 -80.3(15) . . . . ?
Pd1 N1 C37 C38 90.3(12) . . . . ?
C1 N1 C37 C42 101.5(13) . . . . ?
Pd1 N1 C37 C42 -87.8(11) . . . . ?
C42 C37 C38 C39 -1.1(15) . . . . ?
N1 C37 C38 C39 -179.2(10) . . . . ?
C42 C37 C38 C43 179.6(10) . . . . ?
N1 C37 C38 C43 1.5(16) . . . . ?
C37 C38 C39 C40 1.5(17) . . . . ?
C43 C38 C39 C40 -179.2(11) . . . . ?
C38 C39 C40 C41 -2.5(17) . . . . ?
C38 C39 C40 C49 176.6(10) . . . . ?
C39 C40 C41 C42 3.1(17) . . . . ?
C49 C40 C41 C42 -175.9(11) . . . . ?
C40 C41 C42 C37 -2.8(17) . . . . ?
C40 C41 C42 C55 179.3(10) . . . . ?
C38 C37 C42 C41 1.7(15) . . . . ?
N1 C37 C42 C41 180.0(10) . . . . ?
C38 C37 C42 C55 179.6(9) . . . . ?
N1 C37 C42 C55 -2.2(14) . . . . ?
C39 C38 C43 C44 -54.7(15) . . . . ?
C37 C38 C43 C44 124.6(12) . . . . ?
C39 C38 C43 C48 70.2(14) . . . . ?
C37 C38 C43 C48 -110.5(13) . . . . ?
C38 C43 C44 C45 179.0(13) . . . . ?
C48 C43 C44 C45 55.9(18) . . . . ?
C43 C44 C45 C46 -59(2) . . . . ?
C44 C45 C46 C47 59(2) . . . . ?
C45 C46 C47 C48 -57(2) . . . . ?
C44 C43 C48 C47 -56.0(19) . . . . ?
C38 C43 C48 C47 178.7(15) . . . . ?
C46 C47 C48 C43 54(2) . . . . ?
C41 C40 C49 C50 99.5(14) . . . . ?
C39 C40 C49 C50 -79.5(14) . . . . ?
C41 C40 C49 C54 -25.7(17) . . . . ?
C39 C40 C49 C54 155.3(11) . . . . ?
C54 C49 C50 C51 -52.8(17) . . . . ?
C40 C49 C50 C51 179.3(12) . . . . ?
C49 C50 C51 C52 56.4(19) . . . . ?
C50 C51 C52 C53 -60.1(18) . . . . ?
C51 C52 C53 C54 60.0(17) . . . . ?
C50 C49 C54 C53 54.1(16) . . . . ?
C40 C49 C54 C53 179.6(12) . . . . ?
C52 C53 C54 C49 -59.6(17) . . . . ?
C41 C42 C55 C60 65.4(13) . . . . ?
C37 C42 C55 C60 -112.3(12) . . . . ?
C41 C42 C55 C56 -60.4(15) . . . . ?
C37 C42 C55 C56 121.8(12) . . . . ?
C60 C55 C56 C57 52.3(17) . . . . ?
C42 C55 C56 C57 178.7(13) . . . . ?
C55 C56 C57 C58 -55.5(19) . . . . ?
C56 C57 C58 C59 57.8(19) . . . . ?
C57 C58 C59 C60 -58(2) . . . . ?
C56 C55 C60 C59 -51.8(16) . . . . ?
C42 C55 C60 C59 -178.3(11) . . . . ?
C58 C59 C60 C55 57(2) . . . . ?
