#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201143.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_7201143
loop_
_publ_author_name
'Peuronen, Anssi'
'Lahtinen, Manu'
'Valkonen, Jussi'
_publ_section_title
;
 The conformational polymorphism and weak interactions in solid state
 structures of ten new monomeric and dimeric substituted
 dibenzyldimethylammonium chloridopalladate salts
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2344
_journal_paper_doi               10.1039/b905421a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C36 H48 Cl6 N2 Pd2'
_chemical_formula_weight         934.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.488(3)
_cell_length_b                   16.310(3)
_cell_length_c                   17.107(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3902.2(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa APEX II'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35183
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo (Z. Otwinowski, 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         10043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0563
_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)+(0.0212P)²+1.3008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                5601
_reflns_number_total             10043
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b905421a.txt
_cod_data_source_block           10
_cod_database_code               7201143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.18228(2) 0.55900(2) 0.303116(19) 0.02974(10) Uani 1 1 d . . .
Pd2 Pd 0.29347(2) 0.42675(2) 0.205329(19) 0.03077(11) Uani 1 1 d . . .
Cl1 Cl 0.05964(9) 0.54571(9) 0.36231(8) 0.0516(4) Uani 1 1 d . . .
Cl2 Cl 0.21750(8) 0.68696(8) 0.35425(7) 0.0406(3) Uani 1 1 d . . .
Cl3 Cl 0.15211(8) 0.42915(8) 0.24642(7) 0.0400(3) Uani 1 1 d . . .
Cl4 Cl 0.31048(8) 0.56350(8) 0.24494(7) 0.0422(3) Uani 1 1 d . . .
Cl5 Cl 0.26724(8) 0.29401(8) 0.16405(7) 0.0405(3) Uani 1 1 d . . .
Cl6 Cl 0.43354(8) 0.43204(10) 0.17008(8) 0.0514(4) Uani 1 1 d . . .
N1 N -0.0879(2) 0.7175(2) 0.0938(2) 0.0261(9) Uani 1 1 d . . .
N2 N 0.5796(2) 0.2770(2) 0.41744(19) 0.0252(9) Uani 1 1 d . . .
C11 C -0.0389(3) 0.7936(3) 0.0748(3) 0.0372(12) Uani 1 1 d . . .
H11A H 0.0274 0.7791 0.0744 0.045 Uiso 1 1 calc R . .
H11B H -0.0349 0.8337 0.1190 0.045 Uiso 1 1 calc R . .
C12 C -0.0869(3) 0.8352(3) -0.0055(3) 0.0470(14) Uani 1 1 d . . .
H12A H -0.1054 0.7936 -0.0481 0.071 Uiso 1 1 calc R . .
H12B H -0.0421 0.8740 -0.0196 0.071 Uiso 1 1 calc R . .
H12C H -0.1439 0.8646 -0.0003 0.071 Uiso 1 1 calc R . .
C21 C -0.0321(3) 0.6862(3) 0.1765(2) 0.0349(12) Uani 1 1 d . . .
H21A H -0.0622 0.6346 0.1878 0.042 Uiso 1 1 calc R . .
H21B H 0.0335 0.6726 0.1736 0.042 Uiso 1 1 calc R . .
C22 C -0.0249(3) 0.7439(3) 0.2474(3) 0.0469(15) Uani 1 1 d . . .
H22A H 0.0080 0.7943 0.2388 0.070 Uiso 1 1 calc R . .
H22B H 0.0112 0.7174 0.2975 0.070 Uiso 1 1 calc R . .
H22C H -0.0892 0.7574 0.2519 0.070 Uiso 1 1 calc R . .
C31 C -0.0894(3) 0.6498(3) 0.0319(2) 0.0263(10) Uani 1 1 d . . .
H31A H -0.1145 0.5995 0.0512 0.032 Uiso 1 1 calc R . .
H31B H -0.1354 0.6660 -0.0195 0.032 Uiso 1 1 calc R . .
C32 C 0.0030(3) 0.6287(3) 0.0135(2) 0.0223(10) Uani 1 1 d . . .
C33 C 0.0224(3) 0.6582(3) -0.0551(3) 0.0478(15) Uani 1 1 d . . .
H33 H -0.0199 0.6969 -0.0874 0.057 Uiso 1 1 calc R . .
C34 C 0.1022(4) 0.6331(4) -0.0788(3) 0.0637(19) Uani 1 1 d . . .
H34 H 0.1130 0.6532 -0.1278 0.076 Uiso 1 1 calc R . .
C35 C 0.1657(3) 0.5791(3) -0.0315(3) 0.0414(13) Uani 1 1 d . . .
H35 H 0.2211 0.5621 -0.0470 0.050 Uiso 1 1 calc R . .
C36 C 0.1481(3) 0.5503(3) 0.0383(3) 0.0366(12) Uani 1 1 d . . .
H36 H 0.1921 0.5138 0.0718 0.044 Uiso 1 1 calc R . .
C37 C 0.0676(3) 0.5736(3) 0.0602(2) 0.0319(11) Uani 1 1 d . . .
H37 H 0.0558 0.5517 0.1082 0.038 Uiso 1 1 calc R . .
C41 C -0.1923(3) 0.7389(3) 0.0920(3) 0.0307(11) Uani 1 1 d . . .
H41A H -0.1918 0.7808 0.1340 0.037 Uiso 1 1 calc R . .
H41B H -0.2236 0.7635 0.0388 0.037 Uiso 1 1 calc R . .
C42 C -0.2507(3) 0.6667(3) 0.1060(3) 0.0280(11) Uani 1 1 d . . .
C43 C -0.3081(3) 0.6244(3) 0.0406(3) 0.0299(11) Uani 1 1 d . . .
H43 H -0.3092 0.6409 -0.0129 0.036 Uiso 1 1 calc R . .
C44 C -0.3635(3) 0.5588(3) 0.0519(3) 0.0353(12) Uani 1 1 d . . .
H44 H -0.4015 0.5300 0.0066 0.042 Uiso 1 1 calc R . .
C45 C -0.3631(3) 0.5357(3) 0.1281(3) 0.0444(13) Uani 1 1 d . . .
H45 H -0.4007 0.4903 0.1359 0.053 Uiso 1 1 calc R . .
C46 C -0.3088(4) 0.5774(4) 0.1948(3) 0.0489(15) Uani 1 1 d . . .
H46 H -0.3094 0.5609 0.2479 0.059 Uiso 1 1 calc R . .
C47 C -0.2538(3) 0.6432(3) 0.1836(3) 0.0414(13) Uani 1 1 d . . .
H47 H -0.2176 0.6728 0.2292 0.050 Uiso 1 1 calc R . .
C51 C 0.5338(3) 0.2086(3) 0.4531(3) 0.0360(12) Uani 1 1 d . . .
H51A H 0.5283 0.1601 0.4173 0.043 Uiso 1 1 calc R . .
H51B H 0.4681 0.2257 0.4527 0.043 Uiso 1 1 calc R . .
C52 C 0.5852(3) 0.1829(3) 0.5384(3) 0.0501(15) Uani 1 1 d . . .
H52A H 0.6424 0.1513 0.5374 0.075 Uiso 1 1 calc R . .
H52B H 0.5426 0.1490 0.5610 0.075 Uiso 1 1 calc R . .
H52C H 0.6039 0.2318 0.5721 0.075 Uiso 1 1 calc R . .
C61 C 0.5193(3) 0.2927(3) 0.3309(2) 0.0302(11) Uani 1 1 d . . .
H61A H 0.4551 0.3111 0.3336 0.036 Uiso 1 1 calc R . .
H61B H 0.5488 0.3385 0.3081 0.036 Uiso 1 1 calc R . .
C62 C 0.5069(3) 0.2215(3) 0.2730(3) 0.0417(13) Uani 1 1 d . . .
H62A H 0.5698 0.1997 0.2725 0.063 Uiso 1 1 calc R . .
H62B H 0.4735 0.2400 0.2184 0.063 Uiso 1 1 calc R . .
H62C H 0.4694 0.1785 0.2903 0.063 Uiso 1 1 calc R . .
C71 C 0.5836(3) 0.3573(3) 0.4647(2) 0.0247(10) Uani 1 1 d . . .
H71A H 0.6371 0.3535 0.5143 0.030 Uiso 1 1 calc R . .
H71B H 0.5990 0.4023 0.4313 0.030 Uiso 1 1 calc R . .
C72 C 0.4954(3) 0.3807(3) 0.4893(2) 0.0239(10) Uani 1 1 d . . .
C73 C 0.4169(3) 0.4168(3) 0.4383(3) 0.0413(14) Uani 1 1 d . . .
H73 H 0.4162 0.4252 0.3832 0.050 Uiso 1 1 calc R . .
C74 C 0.3392(3) 0.4412(3) 0.4647(3) 0.0505(16) Uani 1 1 d . . .
H74 H 0.2850 0.4643 0.4275 0.061 Uiso 1 1 calc R . .
C75 C 0.3398(3) 0.4323(3) 0.5446(3) 0.0411(13) Uani 1 1 d . . .
H75 H 0.2857 0.4478 0.5627 0.049 Uiso 1 1 calc R . .
C76 C 0.4189(4) 0.4010(4) 0.5975(3) 0.0622(18) Uani 1 1 d . . .
H76 H 0.4215 0.3976 0.6535 0.075 Uiso 1 1 calc R . .
C77 C 0.4954(4) 0.3740(4) 0.5701(3) 0.0495(16) Uani 1 1 d . . .
H77 H 0.5491 0.3503 0.6074 0.059 Uiso 1 1 calc R . .
C81 C 0.6834(3) 0.2515(3) 0.4185(3) 0.0286(11) Uani 1 1 d . . .
H81A H 0.7191 0.2400 0.4752 0.034 Uiso 1 1 calc R . .
H81B H 0.6808 0.2000 0.3875 0.034 Uiso 1 1 calc R . .
C82 C 0.7376(3) 0.3140(3) 0.3843(3) 0.0285(11) Uani 1 1 d . . .
C83 C 0.7340(3) 0.3150(3) 0.3030(3) 0.0388(12) Uani 1 1 d . . .
H83 H 0.6958 0.2756 0.2681 0.047 Uiso 1 1 calc R . .
C84 C 0.7848(3) 0.3723(4) 0.2710(3) 0.0505(15) Uani 1 1 d . . .
H84 H 0.7802 0.3727 0.2146 0.061 Uiso 1 1 calc R . .
C85 C 0.8426(3) 0.4291(3) 0.3218(3) 0.0424(13) Uani 1 1 d . . .
H85 H 0.8779 0.4683 0.3004 0.051 Uiso 1 1 calc R . .
C86 C 0.8483(3) 0.4280(3) 0.4037(3) 0.0339(11) Uani 1 1 d . . .
H86 H 0.8877 0.4666 0.4388 0.041 Uiso 1 1 calc R . .
C87 C 0.7968(3) 0.3710(3) 0.4348(3) 0.0301(11) Uani 1 1 d . . .
H87 H 0.8016 0.3706 0.4912 0.036 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
Cl2 Pd1 Cl1 92.25(5) . . ?
Cl2 Pd1 Cl3 176.83(5) . . ?
Cl1 Pd1 Cl3 90.87(5) . . ?
Cl2 Pd1 Cl4 90.66(5) . . ?
Cl1 Pd1 Cl4 176.15(6) . . ?
Cl3 Pd1 Cl4 86.24(5) . . ?
Cl6 Pd2 Cl5 92.42(5) . . ?
Cl6 Pd2 Cl4 90.39(5) . . ?
Cl5 Pd2 Cl4 176.59(4) . . ?
Cl6 Pd2 Cl3 176.27(5) . . ?
Cl5 Pd2 Cl3 91.19(5) . . ?
Cl4 Pd2 Cl3 86.03(4) . . ?
Pd1 Cl3 Pd2 93.26(4) . . ?
Pd2 Cl4 Pd1 93.37(5) . . ?
C11 N1 C21 108.1(3) . . ?
C11 N1 C31 111.6(3) . . ?
C21 N1 C31 108.1(3) . . ?
C11 N1 C41 108.9(3) . . ?
C21 N1 C41 111.9(3) . . ?
C31 N1 C41 108.3(3) . . ?
C51 N2 C61 108.3(3) . . ?
C51 N2 C71 112.3(3) . . ?
C61 N2 C71 107.5(3) . . ?
C51 N2 C81 108.9(3) . . ?
C61 N2 C81 111.2(3) . . ?
C71 N2 C81 108.6(3) . . ?
N1 C11 C12 115.5(3) . . ?
N1 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 N1 116.3(4) . . ?
C22 C21 H21A 108.2 . . ?
N1 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
N1 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C31 N1 117.6(3) . . ?
C32 C31 H31A 107.9 . . ?
N1 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
N1 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C33 C32 C37 117.6(4) . . ?
C33 C32 C31 119.8(4) . . ?
C37 C32 C31 122.3(4) . . ?
C32 C33 C34 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.0(5) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C42 C41 N1 114.1(4) . . ?
C42 C41 H41A 108.7 . . ?
N1 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
N1 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C47 118.0(5) . . ?
C43 C42 C41 120.2(4) . . ?
C47 C42 C41 121.7(4) . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 121.0(5) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.5(5) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C42 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
N2 C51 C52 115.9(3) . . ?
N2 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
N2 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C61 N2 116.5(4) . . ?
C62 C61 H61A 108.2 . . ?
N2 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
N2 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C72 C71 N2 116.7(3) . . ?
C72 C71 H71A 108.1 . . ?
N2 C71 H71A 108.1 . . ?
C72 C71 H71B 108.1 . . ?
N2 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
C73 C72 C77 116.9(4) . . ?
C73 C72 C71 123.9(4) . . ?
C77 C72 C71 118.8(4) . . ?
C72 C73 C74 121.9(4) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 H73 119.1 . . ?
C75 C74 C73 120.2(4) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 C74 119.2(5) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C75 C76 C77 120.2(5) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C76 C77 C72 121.4(4) . . ?
C76 C77 H77 119.3 . . ?
C72 C77 H77 119.3 . . ?
C82 C81 N2 114.7(4) . . ?
C82 C81 H81A 108.6 . . ?
N2 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
N2 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C83 C82 C87 118.0(5) . . ?
C83 C82 C81 121.2(4) . . ?
C87 C82 C81 120.7(4) . . ?
C82 C83 C84 121.5(5) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C83 C84 C85 119.8(5) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C86 C85 C84 119.5(5) . . ?
C86 C85 H85 120.3 . . ?
C84 C85 H85 120.3 . . ?
C87 C86 C85 120.2(4) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C82 121.0(4) . . ?
C86 C87 H87 119.5 . . ?
C82 C87 H87 119.5 . . ?
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 Cl2 2.2688(14) . ?
Pd1 Cl1 2.2735(14) . ?
Pd1 Cl3 2.3230(14) . ?
Pd1 Cl4 2.3259(14) . ?
Pd2 Cl6 2.2645(14) . ?
Pd2 Cl5 2.2780(14) . ?
Pd2 Cl4 2.3255(15) . ?
Pd2 Cl3 2.3326(13) . ?
N1 C11 1.508(5) . ?
N1 C21 1.523(5) . ?
N1 C31 1.526(5) . ?
N1 C41 1.544(5) . ?
N2 C51 1.506(5) . ?
N2 C61 1.531(5) . ?
N2 C71 1.533(5) . ?
N2 C81 1.556(5) . ?
C11 C12 1.526(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.519(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C32 1.492(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.364(6) . ?
C32 C37 1.391(5) . ?
C33 C34 1.383(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C41 C42 1.506(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.391(6) . ?
C42 C47 1.392(6) . ?
C43 C44 1.380(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.355(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C51 C52 1.515(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.507(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 C72 1.496(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.373(5) . ?
C72 C77 1.386(6) . ?
C73 C74 1.377(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.372(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.361(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(7) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C81 C82 1.495(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.379(6) . ?
C82 C87 1.400(6) . ?
C83 C84 1.387(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.391(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.382(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.382(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
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
Cl2 Pd1 Cl3 Pd2 19.8(8) . . . . ?
Cl1 Pd1 Cl3 Pd2 -169.46(5) . . . . ?
Cl4 Pd1 Cl3 Pd2 7.99(4) . . . . ?
Cl6 Pd2 Cl3 Pd1 8.4(8) . . . . ?
Cl5 Pd2 Cl3 Pd1 173.98(4) . . . . ?
Cl4 Pd2 Cl3 Pd1 -7.99(4) . . . . ?
Cl6 Pd2 Cl4 Pd1 -170.97(4) . . . . ?
Cl5 Pd2 Cl4 Pd1 43.3(8) . . . . ?
Cl3 Pd2 Cl4 Pd1 7.98(4) . . . . ?
Cl2 Pd1 Cl4 Pd2 172.63(4) . . . . ?
Cl1 Pd1 Cl4 Pd2 33.4(7) . . . . ?
Cl3 Pd1 Cl4 Pd2 -8.01(4) . . . . ?
C21 N1 C11 C12 -178.4(4) . . . . ?
C31 N1 C11 C12 62.9(5) . . . . ?
C41 N1 C11 C12 -56.6(5) . . . . ?
C11 N1 C21 C22 60.9(5) . . . . ?
C31 N1 C21 C22 -178.2(4) . . . . ?
C41 N1 C21 C22 -59.0(5) . . . . ?
C11 N1 C31 C32 50.5(5) . . . . ?
C21 N1 C31 C32 -68.2(5) . . . . ?
C41 N1 C31 C32 170.3(4) . . . . ?
N1 C31 C32 C33 -100.8(5) . . . . ?
N1 C31 C32 C37 85.1(5) . . . . ?
C37 C32 C33 C34 1.4(8) . . . . ?
C31 C32 C33 C34 -173.0(5) . . . . ?
C32 C33 C34 C35 -2.0(9) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C35 C36 C37 C32 -1.7(7) . . . . ?
C33 C32 C37 C36 0.4(7) . . . . ?
C31 C32 C37 C36 174.7(4) . . . . ?
C11 N1 C41 C42 177.1(3) . . . . ?
C21 N1 C41 C42 -63.5(5) . . . . ?
C31 N1 C41 C42 55.6(4) . . . . ?
N1 C41 C42 C43 -95.4(5) . . . . ?
N1 C41 C42 C47 88.4(5) . . . . ?
C47 C42 C43 C44 -2.7(7) . . . . ?
C41 C42 C43 C44 -179.0(4) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
C43 C44 C45 C46 0.6(7) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C46 C47 C42 -1.5(8) . . . . ?
C43 C42 C47 C46 3.0(7) . . . . ?
C41 C42 C47 C46 179.2(4) . . . . ?
C61 N2 C51 C52 178.5(4) . . . . ?
C71 N2 C51 C52 -62.9(5) . . . . ?
C81 N2 C51 C52 57.4(5) . . . . ?
C51 N2 C61 C62 -59.2(5) . . . . ?
C71 N2 C61 C62 179.3(4) . . . . ?
C81 N2 C61 C62 60.5(5) . . . . ?
C51 N2 C71 C72 -44.0(5) . . . . ?
C61 N2 C71 C72 75.1(4) . . . . ?
C81 N2 C71 C72 -164.5(3) . . . . ?
N2 C71 C72 C73 -79.9(6) . . . . ?
N2 C71 C72 C77 107.2(5) . . . . ?
C77 C72 C73 C74 -3.5(8) . . . . ?
C71 C72 C73 C74 -176.6(5) . . . . ?
C72 C73 C74 C75 2.2(8) . . . . ?
C73 C74 C75 C76 1.5(9) . . . . ?
C74 C75 C76 C77 -3.8(9) . . . . ?
C75 C76 C77 C72 2.4(10) . . . . ?
C73 C72 C77 C76 1.2(8) . . . . ?
C71 C72 C77 C76 174.6(5) . . . . ?
C51 N2 C81 C82 179.7(3) . . . . ?
C61 N2 C81 C82 60.4(5) . . . . ?
C71 N2 C81 C82 -57.7(4) . . . . ?
N2 C81 C82 C83 -89.0(5) . . . . ?
N2 C81 C82 C87 93.7(5) . . . . ?
C87 C82 C83 C84 -2.0(7) . . . . ?
C81 C82 C83 C84 -179.3(4) . . . . ?
C82 C83 C84 C85 1.4(8) . . . . ?
C83 C84 C85 C86 -0.3(8) . . . . ?
C84 C85 C86 C87 -0.1(7) . . . . ?
C85 C86 C87 C82 -0.5(7) . . . . ?
C83 C82 C87 C86 1.5(6) . . . . ?
C81 C82 C87 C86 178.9(4) . . . . ?
