#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:57:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178413 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023414.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_4023414
loop_
_publ_author_name
'Eric Bosch'
'Charles L. Barnes'
'Nathan L. Brennan'
'Galen L. Eakins'
'Bryan E. Breyfogle'
_publ_section_title
;
 Cation-Induced π-Stacking
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3931
_journal_page_last               3934
_journal_paper_doi               10.1021/jo800343f
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C55 H34 Cl4 N2 Pd'
_chemical_formula_weight         971.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0636(7)
_cell_length_b                   16.6814(9)
_cell_length_c                   20.7723(11)
_cell_measurement_reflns_used    5078
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.4
_cell_volume                     4333.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26642
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0460
_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)+(0.0558P)²+4.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                6172
_reflns_number_total             9548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800343f-File001.cif
_cod_data_source_block           PiPd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4023414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.77617(2) 0.103702(16) 0.173459(14) 0.02482(9) Uani 1 1 d . . .
Cl1 Cl 0.82053(8) 0.10357(6) 0.07449(5) 0.0388(2) Uani 1 1 d . . .
Cl2 Cl 0.74146(8) 0.10291(6) 0.27642(5) 0.0364(2) Uani 1 1 d . . .
N1 N 0.7943(2) 0.22507(18) 0.18109(15) 0.0255(7) Uani 1 1 d . . .
N2 N 0.7513(2) -0.01685(17) 0.16150(15) 0.0271(7) Uani 1 1 d . . .
C1 C 1.1280(3) 0.0562(2) 0.1671(2) 0.0334(9) Uani 1 1 d . . .
H1 H 1.0556 0.0454 0.1432 0.040 Uiso 1 1 calc R . .
C2 C 1.2091(3) 0.0029(2) 0.1606(2) 0.0339(9) Uani 1 1 d . . .
C3 C 1.1821(3) -0.0664(3) 0.1212(2) 0.0414(10) Uani 1 1 d . . .
H3 H 1.1092 -0.0773 0.0983 0.050 Uiso 1 1 calc R . .
C4 C 1.2606(4) -0.1190(3) 0.1152(2) 0.0487(12) Uani 1 1 d . . .
H4 H 1.2418 -0.1661 0.0887 0.058 Uiso 1 1 calc R . .
C5 C 1.3662(4) -0.1030(3) 0.1481(2) 0.0456(11) Uani 1 1 d . . .
H5 H 1.4200 -0.1394 0.1441 0.055 Uiso 1 1 calc R . .
C6 C 1.3949(3) -0.0351(3) 0.1865(2) 0.0399(10) Uani 1 1 d . . .
H6 H 1.4683 -0.0252 0.2084 0.048 Uiso 1 1 calc R . .
C7 C 1.3176(3) 0.0201(2) 0.1942(2) 0.0334(9) Uani 1 1 d . . .
C8 C 1.3445(3) 0.0915(2) 0.2356(2) 0.0333(9) Uani 1 1 d . . .
C9 C 1.4502(3) 0.1125(3) 0.2701(2) 0.0430(11) Uani 1 1 d . . .
H9 H 1.5072 0.0802 0.2648 0.052 Uiso 1 1 calc R . .
C10 C 1.4732(4) 0.1784(3) 0.3111(3) 0.0520(13) Uani 1 1 d . . .
H10 H 1.5454 0.1908 0.3344 0.062 Uiso 1 1 calc R . .
C11 C 1.3909(4) 0.2272(3) 0.3188(3) 0.0541(13) Uani 1 1 d . . .
H11 H 1.4070 0.2728 0.3474 0.065 Uiso 1 1 calc R . .
C12 C 1.2865(3) 0.2093(2) 0.2851(2) 0.0409(10) Uani 1 1 d . . .
H12 H 1.2309 0.2430 0.2903 0.049 Uiso 1 1 calc R . .
C13 C 1.2608(3) 0.1421(2) 0.2430(2) 0.0336(9) Uani 1 1 d . . .
C14 C 1.1517(3) 0.1229(2) 0.2070(2) 0.0315(9) Uani 1 1 d . . .
C15 C 1.0645(3) 0.1726(2) 0.2110(2) 0.0320(9) Uani 1 1 d . . .
C16 C 0.9846(3) 0.2088(2) 0.20933(19) 0.0308(9) Uani 1 1 d . . .
C17 C 0.8929(3) 0.2594(2) 0.20074(19) 0.0279(8) Uani 1 1 d . . .
C18 C 0.9054(3) 0.3418(2) 0.2095(2) 0.0336(9) Uani 1 1 d . . .
H18 H 0.9751 0.3642 0.2248 0.040 Uiso 1 1 calc R . .
C19 C 0.8175(3) 0.3909(2) 0.1962(2) 0.0352(9) Uani 1 1 d . . .
H19 H 0.8255 0.4472 0.2021 0.042 Uiso 1 1 calc R . .
C20 C 0.7176(3) 0.3568(2) 0.1742(2) 0.0324(9) Uani 1 1 d . . .
H20 H 0.6555 0.3897 0.1636 0.039 Uiso 1 1 calc R . .
C21 C 0.7078(3) 0.2735(2) 0.16743(18) 0.0270(8) Uani 1 1 d . . .
C22 C 0.6039(3) 0.2382(2) 0.1426(2) 0.0325(9) Uani 1 1 d . . .
C23 C 0.5146(3) 0.2164(2) 0.1180(2) 0.0332(9) Uani 1 1 d . . .
C24 C 0.4100(3) 0.1844(2) 0.08583(19) 0.0309(9) Uani 1 1 d . . .
C25 C 0.3185(3) 0.2318(3) 0.0735(2) 0.0387(10) Uani 1 1 d . . .
H25 H 0.3253 0.2861 0.0878 0.046 Uiso 1 1 calc R . .
C26 C 0.2179(3) 0.2017(3) 0.0411(2) 0.0376(10) Uani 1 1 d . . .
C27 C 0.2077(3) 0.1217(3) 0.0204(2) 0.0339(9) Uani 1 1 d . . .
C28 C 0.2984(3) 0.0730(3) 0.0325(2) 0.0343(9) Uani 1 1 d . . .
H28 H 0.2914 0.0186 0.0183 0.041 Uiso 1 1 calc R . .
C29 C 0.3998(3) 0.1040(2) 0.06541(19) 0.0302(8) Uani 1 1 d . . .
C30 C 0.4934(3) 0.0525(2) 0.0804(2) 0.0314(9) Uani 1 1 d . . .
C31 C 0.5716(3) 0.0124(2) 0.0975(2) 0.0320(9) Uani 1 1 d . . .
C32 C 0.6556(3) -0.0445(2) 0.12193(19) 0.0292(9) Uani 1 1 d . . .
C33 C 0.6385(3) -0.1257(2) 0.1073(2) 0.0359(10) Uani 1 1 d . . .
H33 H 0.5711 -0.1436 0.0796 0.043 Uiso 1 1 calc R . .
C34 C 0.7201(3) -0.1807(2) 0.1332(2) 0.0422(11) Uani 1 1 d . . .
H34 H 0.7095 -0.2362 0.1232 0.051 Uiso 1 1 calc R . .
C35 C 0.8163(3) -0.1529(2) 0.1736(2) 0.0387(10) Uani 1 1 d . . .
H35 H 0.8731 -0.1893 0.1920 0.046 Uiso 1 1 calc R . .
C36 C 0.8303(3) -0.0710(2) 0.1876(2) 0.0292(8) Uani 1 1 d . . .
C37 C 0.9272(3) -0.0410(2) 0.2335(2) 0.0316(9) Uani 1 1 d . . .
C38 C 1.0051(3) -0.0188(2) 0.2759(2) 0.0330(9) Uani 1 1 d . . .
C39 C 1.0910(3) 0.0154(2) 0.3276(2) 0.0343(9) Uani 1 1 d . . .
C40 C 1.1982(3) -0.0164(2) 0.3433(2) 0.0350(9) Uani 1 1 d . . .
C41 C 1.2210(3) -0.0838(3) 0.3125(2) 0.0410(11) Uani 1 1 d . . .
H41 H 1.1651 -0.1115 0.2808 0.049 Uiso 1 1 calc R . .
C42 C 1.3255(4) -0.1121(3) 0.3274(2) 0.0473(11) Uani 1 1 d . . .
H42 H 1.3413 -0.1595 0.3068 0.057 Uiso 1 1 calc R . .
C43 C 1.4063(4) -0.0696(3) 0.3728(2) 0.0456(11) Uani 1 1 d . . .
H43 H 1.4782 -0.0872 0.3816 0.055 Uiso 1 1 calc R . .
C44 C 1.3850(4) -0.0041(3) 0.4047(2) 0.0481(12) Uani 1 1 d . . .
H44 H 1.4421 0.0224 0.4364 0.058 Uiso 1 1 calc R . .
C45 C 1.2813(3) 0.0257(3) 0.3924(2) 0.0387(10) Uani 1 1 d . . .
C46 C 1.2530(4) 0.0951(2) 0.4266(2) 0.0390(10) Uani 1 1 d . . .
C47 C 1.3304(4) 0.1367(3) 0.4778(2) 0.0482(12) Uani 1 1 d . . .
H47 H 1.4032 0.1204 0.4890 0.058 Uiso 1 1 calc R . .
C48 C 1.3024(4) 0.1998(3) 0.5115(2) 0.0541(13) Uani 1 1 d . . .
H48 H 1.3556 0.2263 0.5459 0.065 Uiso 1 1 calc R . .
C49 C 1.1961(4) 0.2253(3) 0.4956(3) 0.0551(13) Uani 1 1 d . . .
H49 H 1.1773 0.2689 0.5194 0.066 Uiso 1 1 calc R . .
C50 C 1.1196(4) 0.1881(3) 0.4463(2) 0.0450(11) Uani 1 1 d . . .
H50 H 1.0478 0.2065 0.4351 0.054 Uiso 1 1 calc R . .
C51 C 1.1463(4) 0.1211(3) 0.4109(2) 0.0412(11) Uani 1 1 d . . .
C52 C 1.0673(4) 0.0823(3) 0.3603(2) 0.0414(11) Uani 1 1 d . . .
H52 H 0.9961 0.1022 0.3482 0.050 Uiso 1 1 calc R . .
C53 C 0.1206(3) 0.2548(3) 0.0290(3) 0.0580(14) Uani 1 1 d . . .
H53A H 0.0819 0.2551 -0.0190 0.087 Uiso 1 1 calc R . .
H53B H 0.1430 0.3095 0.0437 0.087 Uiso 1 1 calc R . .
H53C H 0.0737 0.2343 0.0545 0.087 Uiso 1 1 calc R . .
C54 C 0.0995(3) 0.0875(3) -0.0145(2) 0.0457(12) Uani 1 1 d . . .
H54A H 0.0528 0.0930 0.0146 0.069 Uiso 1 1 calc R . .
H54B H 0.1068 0.0307 -0.0243 0.069 Uiso 1 1 calc R . .
H54C H 0.0684 0.1166 -0.0566 0.069 Uiso 1 1 calc R . .
Cl1S Cl 0.68528(18) 0.05749(14) 0.43465(11) 0.1177(7) Uani 1 1 d . . .
Cl2S Cl 0.9104(2) 0.09047(13) 0.50571(13) 0.1284(8) Uani 1 1 d . . .
C1S C 0.8187(5) 0.0288(4) 0.4476(3) 0.0739(17) Uani 1 1 d . . .
H1S1 H 0.8354 0.0303 0.4041 0.089 Uiso 1 1 calc R . .
H1S2 H 0.8277 -0.0272 0.4641 0.089 Uiso 1 1 calc R . .
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
N1 Pd1 N2 177.00(12) . . ?
N1 Pd1 Cl1 90.96(9) . . ?
N2 Pd1 Cl1 87.85(9) . . ?
N1 Pd1 Cl2 89.04(9) . . ?
N2 Pd1 Cl2 92.30(9) . . ?
Cl1 Pd1 Cl2 176.79(4) . . ?
C21 N1 C17 118.3(3) . . ?
C21 N1 Pd1 120.4(2) . . ?
C17 N1 Pd1 121.4(2) . . ?
C36 N2 C32 118.2(3) . . ?
C36 N2 Pd1 122.0(2) . . ?
C32 N2 Pd1 119.6(2) . . ?
C14 C1 C2 121.5(4) . . ?
C3 C2 C7 120.2(4) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 119.6(4) . . ?
C4 C3 C2 120.5(4) . . ?
C5 C4 C3 119.7(4) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C7 121.4(4) . . ?
C6 C7 C2 117.3(4) . . ?
C6 C7 C8 123.0(4) . . ?
C2 C7 C8 119.6(4) . . ?
C9 C8 C13 118.0(4) . . ?
C9 C8 C7 122.7(4) . . ?
C13 C8 C7 119.2(3) . . ?
C10 C9 C8 121.6(4) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 119.9(4) . . ?
C11 C12 C13 121.1(4) . . ?
C12 C13 C8 119.2(4) . . ?
C12 C13 C14 121.6(4) . . ?
C8 C13 C14 119.1(4) . . ?
C1 C14 C15 117.5(3) . . ?
C1 C14 C13 120.8(4) . . ?
C15 C14 C13 121.7(4) . . ?
C16 C15 C14 173.0(4) . . ?
C15 C16 C17 172.0(4) . . ?
N1 C17 C18 121.4(3) . . ?
N1 C17 C16 118.3(3) . . ?
C18 C17 C16 120.2(3) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 118.6(4) . . ?
C19 C20 C21 119.6(4) . . ?
N1 C21 C20 121.8(3) . . ?
N1 C21 C22 118.6(3) . . ?
C20 C21 C22 119.6(3) . . ?
C23 C22 C21 172.9(4) . . ?
C22 C23 C24 175.2(4) . . ?
C25 C24 C29 119.0(3) . . ?
C25 C24 C23 121.6(4) . . ?
C29 C24 C23 119.3(3) . . ?
C26 C25 C24 121.8(4) . . ?
C25 C26 C27 119.2(4) . . ?
C25 C26 C53 120.2(4) . . ?
C27 C26 C53 120.6(4) . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 C54 120.3(4) . . ?
C28 C27 C54 119.8(4) . . ?
C27 C28 C29 120.3(4) . . ?
C24 C29 C28 119.7(3) . . ?
C24 C29 C30 120.1(3) . . ?
C28 C29 C30 120.2(4) . . ?
C31 C30 C29 175.0(4) . . ?
C30 C31 C32 171.0(4) . . ?
N2 C32 C33 121.5(3) . . ?
N2 C32 C31 117.8(3) . . ?
C33 C32 C31 120.7(3) . . ?
C34 C33 C32 120.0(4) . . ?
C35 C34 C33 118.6(4) . . ?
C34 C35 C36 119.8(4) . . ?
N2 C36 C35 121.9(3) . . ?
N2 C36 C37 117.0(3) . . ?
C35 C36 C37 121.0(3) . . ?
C38 C37 C36 174.5(4) . . ?
C37 C38 C39 173.4(4) . . ?
C52 C39 C38 116.9(4) . . ?
C52 C39 C40 121.6(4) . . ?
C38 C39 C40 121.5(4) . . ?
C41 C40 C45 120.7(4) . . ?
C41 C40 C39 121.6(4) . . ?
C45 C40 C39 117.7(4) . . ?
C40 C41 C42 120.5(4) . . ?
C43 C42 C41 118.8(4) . . ?
C44 C43 C42 121.6(4) . . ?
C43 C44 C45 121.7(4) . . ?
C44 C45 C40 116.7(4) . . ?
C44 C45 C46 124.2(4) . . ?
C40 C45 C46 119.1(4) . . ?
C51 C46 C47 117.8(4) . . ?
C51 C46 C45 120.4(4) . . ?
C47 C46 C45 121.7(4) . . ?
C48 C47 C46 121.4(5) . . ?
C47 C48 C49 120.5(5) . . ?
C50 C49 C48 120.2(5) . . ?
C49 C50 C51 120.6(5) . . ?
C52 C51 C46 119.9(4) . . ?
C52 C51 C50 120.6(4) . . ?
C46 C51 C50 119.6(4) . . ?
C39 C52 C51 121.2(4) . . ?
Cl1S C1S Cl2S 113.3(3) . . ?
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 N1 2.039(3) . ?
Pd1 N2 2.041(3) . ?
Pd1 Cl1 2.2914(11) . ?
Pd1 Cl2 2.3110(10) . ?
N1 C21 1.351(4) . ?
N1 C17 1.360(4) . ?
N2 C36 1.361(5) . ?
N2 C32 1.362(4) . ?
C1 C14 1.368(6) . ?
C1 C2 1.420(5) . ?
C2 C3 1.401(6) . ?
C2 C7 1.417(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.374(6) . ?
C6 C7 1.409(5) . ?
C7 C8 1.452(6) . ?
C8 C9 1.404(6) . ?
C8 C13 1.424(5) . ?
C9 C10 1.370(6) . ?
C10 C11 1.394(6) . ?
C11 C12 1.374(6) . ?
C12 C13 1.402(6) . ?
C13 C14 1.441(5) . ?
C14 C15 1.432(5) . ?
C15 C16 1.197(5) . ?
C16 C17 1.433(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.372(5) . ?
C19 C20 1.376(5) . ?
C20 C21 1.400(5) . ?
C21 C22 1.432(5) . ?
C22 C23 1.187(5) . ?
C23 C24 1.439(5) . ?
C24 C25 1.393(5) . ?
C24 C29 1.401(5) . ?
C25 C26 1.386(5) . ?
C26 C27 1.396(6) . ?
C26 C53 1.510(6) . ?
C27 C28 1.398(5) . ?
C27 C54 1.502(5) . ?
C28 C29 1.402(5) . ?
C29 C30 1.453(5) . ?
C30 C31 1.187(5) . ?
C31 C32 1.429(5) . ?
C32 C33 1.393(5) . ?
C33 C34 1.390(6) . ?
C34 C35 1.374(6) . ?
C35 C36 1.397(5) . ?
C36 C37 1.437(5) . ?
C37 C38 1.196(5) . ?
C38 C39 1.428(5) . ?
C39 C52 1.387(6) . ?
C39 C40 1.444(6) . ?
C40 C41 1.369(6) . ?
C40 C45 1.439(6) . ?
C41 C42 1.392(6) . ?
C42 C43 1.389(6) . ?
C43 C44 1.348(6) . ?
C44 C45 1.397(6) . ?
C45 C46 1.459(6) . ?
C46 C51 1.405(6) . ?
C46 C47 1.420(6) . ?
C47 C48 1.371(7) . ?
C48 C49 1.399(7) . ?
C49 C50 1.357(6) . ?
C50 C51 1.435(6) . ?
C51 C52 1.401(6) . ?
Cl1S C1S 1.751(6) . ?
Cl2S C1S 1.765(6) . ?
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
N2 Pd1 N1 C21 38(2) . . . . ?
Cl1 Pd1 N1 C21 104.6(3) . . . . ?
Cl2 Pd1 N1 C21 -78.6(3) . . . . ?
N2 Pd1 N1 C17 -143(2) . . . . ?
Cl1 Pd1 N1 C17 -76.3(3) . . . . ?
Cl2 Pd1 N1 C17 100.5(3) . . . . ?
N1 Pd1 N2 C36 158(2) . . . . ?
Cl1 Pd1 N2 C36 91.2(3) . . . . ?
Cl2 Pd1 N2 C36 -85.6(3) . . . . ?
N1 Pd1 N2 C32 -17(2) . . . . ?
Cl1 Pd1 N2 C32 -83.6(3) . . . . ?
Cl2 Pd1 N2 C32 99.6(3) . . . . ?
C14 C1 C2 C3 177.8(4) . . . . ?
C14 C1 C2 C7 -2.2(6) . . . . ?
C7 C2 C3 C4 0.8(6) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
C5 C6 C7 C8 178.5(4) . . . . ?
C3 C2 C7 C6 -0.6(6) . . . . ?
C1 C2 C7 C6 179.4(4) . . . . ?
C3 C2 C7 C8 -179.1(4) . . . . ?
C1 C2 C7 C8 0.9(6) . . . . ?
C6 C7 C8 C9 1.8(6) . . . . ?
C2 C7 C8 C9 -179.7(4) . . . . ?
C6 C7 C8 C13 -177.1(4) . . . . ?
C2 C7 C8 C13 1.4(6) . . . . ?
C13 C8 C9 C10 1.7(6) . . . . ?
C7 C8 C9 C10 -177.2(4) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C9 C10 C11 C12 -0.1(8) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C8 0.4(6) . . . . ?
C11 C12 C13 C14 -179.7(4) . . . . ?
C9 C8 C13 C12 -1.4(6) . . . . ?
C7 C8 C13 C12 177.6(4) . . . . ?
C9 C8 C13 C14 178.7(4) . . . . ?
C7 C8 C13 C14 -2.4(5) . . . . ?
C2 C1 C14 C15 -179.4(4) . . . . ?
C2 C1 C14 C13 1.2(6) . . . . ?
C12 C13 C14 C1 -178.8(4) . . . . ?
C8 C13 C14 C1 1.1(6) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C8 C13 C14 C15 -178.3(4) . . . . ?
C1 C14 C15 C16 -3(4) . . . . ?
C13 C14 C15 C16 176(3) . . . . ?
C14 C15 C16 C17 -96(4) . . . . ?
C21 N1 C17 C18 2.7(5) . . . . ?
Pd1 N1 C17 C18 -176.4(3) . . . . ?
C21 N1 C17 C16 -174.4(3) . . . . ?
Pd1 N1 C17 C16 6.4(5) . . . . ?
C15 C16 C17 N1 124(3) . . . . ?
C15 C16 C17 C18 -54(3) . . . . ?
N1 C17 C18 C19 -2.2(6) . . . . ?
C16 C17 C18 C19 174.9(4) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C17 N1 C21 C20 -1.1(5) . . . . ?
Pd1 N1 C21 C20 178.0(3) . . . . ?
C17 N1 C21 C22 176.1(3) . . . . ?
Pd1 N1 C21 C22 -4.8(5) . . . . ?
C19 C20 C21 N1 -1.0(6) . . . . ?
C19 C20 C21 C22 -178.2(4) . . . . ?
N1 C21 C22 C23 -146(3) . . . . ?
C20 C21 C22 C23 31(4) . . . . ?
C21 C22 C23 C24 119(5) . . . . ?
C22 C23 C24 C25 -159(5) . . . . ?
C22 C23 C24 C29 20(6) . . . . ?
C29 C24 C25 C26 -0.6(6) . . . . ?
C23 C24 C25 C26 178.5(4) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C24 C25 C26 C53 179.7(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C53 C26 C27 C28 -179.5(4) . . . . ?
C25 C26 C27 C54 179.7(4) . . . . ?
C53 C26 C27 C54 0.3(6) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C54 C27 C28 C29 -179.6(4) . . . . ?
C25 C24 C29 C28 0.7(6) . . . . ?
C23 C24 C29 C28 -178.4(4) . . . . ?
C25 C24 C29 C30 -177.2(4) . . . . ?
C23 C24 C29 C30 3.7(6) . . . . ?
C27 C28 C29 C24 -0.5(6) . . . . ?
C27 C28 C29 C30 177.4(4) . . . . ?
C24 C29 C30 C31 50(5) . . . . ?
C28 C29 C30 C31 -128(5) . . . . ?
C29 C30 C31 C32 80(6) . . . . ?
C36 N2 C32 C33 -1.0(6) . . . . ?
Pd1 N2 C32 C33 174.0(3) . . . . ?
C36 N2 C32 C31 177.0(3) . . . . ?
Pd1 N2 C32 C31 -8.0(5) . . . . ?
C30 C31 C32 N2 -130(3) . . . . ?
C30 C31 C32 C33 48(3) . . . . ?
N2 C32 C33 C34 0.0(6) . . . . ?
C31 C32 C33 C34 -178.0(4) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C32 N2 C36 C35 1.4(6) . . . . ?
Pd1 N2 C36 C35 -173.4(3) . . . . ?
C32 N2 C36 C37 -175.1(3) . . . . ?
Pd1 N2 C36 C37 10.1(5) . . . . ?
C34 C35 C36 N2 -0.9(6) . . . . ?
C34 C35 C36 C37 175.5(4) . . . . ?
N2 C36 C37 C38 105(4) . . . . ?
C35 C36 C37 C38 -71(4) . . . . ?
C36 C37 C38 C39 -85(6) . . . . ?
C37 C38 C39 C52 7(4) . . . . ?
C37 C38 C39 C40 -171(4) . . . . ?
C52 C39 C40 C41 177.9(4) . . . . ?
C38 C39 C40 C41 -4.3(6) . . . . ?
C52 C39 C40 C45 -2.5(6) . . . . ?
C38 C39 C40 C45 175.2(4) . . . . ?
C45 C40 C41 C42 -1.2(6) . . . . ?
C39 C40 C41 C42 178.4(4) . . . . ?
C40 C41 C42 C43 -1.4(7) . . . . ?
C41 C42 C43 C44 2.9(7) . . . . ?
C42 C43 C44 C45 -1.8(7) . . . . ?
C43 C44 C45 C40 -0.7(7) . . . . ?
C43 C44 C45 C46 178.4(4) . . . . ?
C41 C40 C45 C44 2.2(6) . . . . ?
C39 C40 C45 C44 -177.3(4) . . . . ?
C41 C40 C45 C46 -177.0(4) . . . . ?
C39 C40 C45 C46 3.5(6) . . . . ?
C44 C45 C46 C51 179.9(4) . . . . ?
C40 C45 C46 C51 -1.0(6) . . . . ?
C44 C45 C46 C47 -2.3(7) . . . . ?
C40 C45 C46 C47 176.8(4) . . . . ?
C51 C46 C47 C48 0.6(7) . . . . ?
C45 C46 C47 C48 -177.3(4) . . . . ?
C46 C47 C48 C49 -0.6(7) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C48 C49 C50 C51 1.3(7) . . . . ?
C47 C46 C51 C52 179.5(4) . . . . ?
C45 C46 C51 C52 -2.6(6) . . . . ?
C47 C46 C51 C50 0.4(6) . . . . ?
C45 C46 C51 C50 178.3(4) . . . . ?
C49 C50 C51 C52 179.5(4) . . . . ?
C49 C50 C51 C46 -1.3(6) . . . . ?
C38 C39 C52 C51 -178.9(4) . . . . ?
C40 C39 C52 C51 -1.0(6) . . . . ?
C46 C51 C52 C39 3.6(6) . . . . ?
C50 C51 C52 C39 -177.3(4) . . . . ?
