#------------------------------------------------------------------------------
#$Date: 2016-01-27 04:20:33 +0200 (Wed, 27 Jan 2016) $
#$Revision: 175111 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003201.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_2003201
loop_
_publ_author_name
'Cross, Ronald J.'
'Kennedy, Alan R.'
'Muir, Kenneth W.'
_publ_section_title
;
 trans-Bromo(o-tolyl)bis(triphenylphosphine)palladium(II)
 from Crystals With and Without Stacking Faults
;
_journal_coeditor_code           HA1125
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              208
_journal_page_last               210
_journal_paper_doi               10.1107/S0108270194009042
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C43 H37 Br P2 Pd'
_chemical_formula_weight         802.04
_chemical_melting_point          478
_chemical_name_systematic
;
 trans-bromo-ortho-tolyl-bis(triphenylphosphine)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.200(8)
_cell_angle_beta                 92.094(9)
_cell_angle_gamma                105.191(8)
_cell_formula_units_Z            2
_cell_length_a                   11.061(1)
_cell_length_b                   12.171(1)
_cell_length_c                   14.334(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      11.7
_cell_volume                     1851.0(4)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'CAMERON (Pierce & Watkin, 1994)'
_computing_publication_material  GX
_computing_structure_refinement  GX
_computing_structure_solution    'GX (Mallinson & Muir, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  C
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9777
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.68
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       needle
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.64
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.7
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4093
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.00023F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          4093
_reflns_number_total             9347
_reflns_observed_criterion       I>3.0\s(I)
_cod_database_code               2003201
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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_thermal_displace_type
Pd(1) Pd -0.18522(6) 0.04221(5) 0.22486(5) 0.033 Uani
Br(1) Br 0.04025(10) 0.06242(9) 0.18914(9) 0.084 Uani
P(1) P -0.21766(18) -0.14797(16) 0.25299(14) 0.036 Uani
P(2) P -0.15958(18) 0.23427(16) 0.20676(14) 0.036 Uani
C(1) C -0.3696(7) 0.0188(6) 0.2313(6) 0.047 Uani
C(2) C -0.4289(8) 0.0379(7) 0.3111(8) 0.058 Uani
C(3) C -0.5628(10) 0.0231(8) 0.3081(9) 0.076 Uani
C(4) C -0.6267(11) -0.0115(11) 0.2231(12) 0.099 Uani
C(5) C -0.5717(13) -0.0353(10) 0.1434(10) 0.103 Uani
C(6) C -0.4433(8) -0.0183(7) 0.1461(8) 0.068 Uani
C(7) C -0.3594(9) 0.0752(8) 0.3996(7) 0.070 Uani
C(11) C -0.0832(7) -0.1794(6) 0.3108(5) 0.039 Uani
C(12) C -0.0028(9) -0.0962(7) 0.3719(6) 0.061 Uani
C(13) C 0.0948(9) -0.1211(10) 0.4205(7) 0.076 Uani
C(14) C 0.1151(9) -0.2243(11) 0.4097(7) 0.076 Uani
C(15) C 0.0377(10) -0.3070(9) 0.3506(7) 0.073 Uani
C(16) C -0.0622(8) -0.2871(7) 0.3003(6) 0.054 Uani
C(21) C -0.3431(7) -0.2093(6) 0.3286(5) 0.041 Uani
C(22) C -0.3164(8) -0.2211(7) 0.4207(6) 0.056 Uani
C(23) C -0.4123(11) -0.2619(8) 0.4798(6) 0.076 Uani
C(24) C -0.5330(11) -0.2888(8) 0.4457(8) 0.075 Uani
C(25) C -0.5627(8) -0.2781(7) 0.3546(8) 0.069 Uani
C(26) C -0.4661(8) -0.2365(7) 0.2952(6) 0.055 Uani
C(31) C -0.2534(6) -0.2406(6) 0.1438(5) 0.037 Uani
C(32) C -0.3214(7) -0.3556(6) 0.1399(6) 0.046 Uani
C(33) C -0.3477(8) -0.4217(7) 0.0549(7) 0.059 Uani
C(34) C -0.3115(9) -0.3759(8) -0.0261(6) 0.062 Uani
C(35) C -0.2449(9) -0.2642(8) -0.0237(6) 0.065 Uani
C(36) C -0.2160(7) -0.1963(7) 0.0611(6) 0.047 Uani
C(41) C -0.0116(7) 0.3166(6) 0.2688(5) 0.039 Uani
C(42) C 0.0822(8) 0.3902(6) 0.2274(6) 0.048 Uani
C(43) C 0.1919(8) 0.4461(7) 0.2783(7) 0.057 Uani
C(44) C 0.2088(8) 0.4347(8) 0.3708(7) 0.063 Uani
C(45) C 0.1152(9) 0.3607(9) 0.4133(6) 0.069 Uani
C(46) C 0.0059(8) 0.3005(7) 0.3618(6) 0.057 Uani
C(51) C -0.2734(7) 0.3096(6) 0.2498(5) 0.038 Uani
C(52) C -0.2425(8) 0.4007(7) 0.3207(6) 0.052 Uani
C(53) C -0.3321(10) 0.4546(8) 0.3489(6) 0.069 Uani
C(54) C -0.4509(9) 0.4197(9) 0.3100(7) 0.072 Uani
C(55) C -0.4836(8) 0.3318(8) 0.2404(7) 0.068 Uani
C(56) C -0.3955(8) 0.2766(7) 0.2100(6) 0.055 Uani
C(61) C -0.1465(7) 0.2684(6) 0.0860(5) 0.040 Uani
C(62) C -0.1637(9) 0.3702(7) 0.0603(6) 0.071 Uani
C(63) C -0.1502(11) 0.3965(9) -0.0323(7) 0.097 Uani
C(64) C -0.1239(10) 0.3191(10) -0.0987(6) 0.083 Uani
C(65) C -0.1056(8) 0.2195(8) -0.0740(6) 0.064 Uani
C(66) C -0.1173(7) 0.1939(7) 0.0189(6) 0.050 Uani
H(3) H -0.60471 0.03586 0.36397 0.090 Uiso
H(4) H -0.71512 -0.01773 0.21878 0.120 Uiso
H(5) H -0.62203 -0.06411 0.08596 0.128 Uiso
H(6) H -0.40337 -0.03023 0.08911 0.085 Uiso
H(71) H -0.30099 0.03106 0.41050 0.083 Uiso
H(72) H -0.41425 0.07043 0.45040 0.083 Uiso
H(73) H -0.31430 0.15430 0.40023 0.083 Uiso
H(12) H -0.01656 -0.02141 0.38089 0.073 Uiso
H(13) H 0.15020 -0.06234 0.46296 0.094 Uiso
H(14) H 0.18423 -0.23972 0.44368 0.093 Uiso
H(15) H 0.05182 -0.38177 0.34371 0.087 Uiso
H(16) H -0.11685 -0.34658 0.25796 0.070 Uiso
H(22) H -0.23025 -0.20365 0.44384 0.069 Uiso
H(23) H -0.39251 -0.26829 0.54451 0.090 Uiso
H(24) H -0.59826 -0.31868 0.48618 0.089 Uiso
H(25) H -0.64889 -0.29681 0.33137 0.086 Uiso
H(26) H -0.48547 -0.22736 0.23101 0.068 Uiso
H(32) H -0.34844 -0.38743 0.19690 0.058 Uiso
H(33) H -0.39246 -0.50110 0.05221 0.074 Uiso
H(34) H -0.33311 -0.42256 -0.08510 0.075 Uiso
H(35) H -0.21825 -0.23318 -0.08106 0.080 Uiso
H(36) H -0.16854 -0.11774 0.06324 0.059 Uiso
H(42) H 0.07170 0.40078 0.16232 0.060 Uiso
H(43) H 0.25751 0.49608 0.24819 0.071 Uiso
H(44) H 0.28523 0.47585 0.40603 0.078 Uiso
H(45) H 0.12548 0.35232 0.47886 0.081 Uiso
H(46) H -0.05755 0.24655 0.39038 0.069 Uiso
H(52) H -0.15868 0.42532 0.34928 0.068 Uiso
H(53) H -0.31067 0.51808 0.39688 0.087 Uiso
H(54) H -0.51327 0.45640 0.33146 0.082 Uiso
H(55) H -0.56754 0.30879 0.21194 0.084 Uiso
H(56) H -0.41906 0.21377 0.16150 0.071 Uiso
H(62) H -0.18527 0.42242 0.10686 0.082 Uiso
H(63) H -0.15751 0.46916 -0.04919 0.110 Uiso
H(64) H -0.11916 0.33518 -0.16301 0.093 Uiso
H(65) H -0.08681 0.16579 -0.12071 0.079 Uiso
H(66) H -0.10285 0.12401 0.03681 0.061 Uiso
loop_
_atom_type_symbol
_atom_type_scat_source
Pd
'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)'
Br
'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)'
B
'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)'
C
'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)'
H
'International Tables for X-ray Crystallography (1974, Vol IV, Tables 2.2B and 2.3.1)'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 4 0
5 -6 3
-5 1 13
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
Br(1) Pd(1) P(1) . . . 92.90(10) yes
Br(1) Pd(1) P(2) . . . 89.90(10) yes
Br(1) Pd(1) C(1) . . . 170.9(3) yes
P(1) Pd(1) P(2) . . . 175.90(10) yes
P(1) Pd(1) C(1) . . . 87.2(3) yes
P(2) Pd(1) C(1) . . . 90.6(3) yes
Pd(1) P(1) C(11) . . . 114.1(3) yes
Pd(1) P(1) C(21) . . . 118.6(3) yes
Pd(1) P(1) C(31) . . . 110.5(3) yes
C(11) P(1) C(21) . . . 101.3(4) yes
C(11) P(1) C(31) . . . 106.4(4) yes
C(21) P(1) C(31) . . . 104.8(4) yes
Pd(1) P(2) C(41) . . . 108.4(3) yes
Pd(1) P(2) C(51) . . . 121.2(3) yes
Pd(1) P(2) C(61) . . . 114.3(3) yes
C(41) P(2) C(51) . . . 103.5(4) yes
C(41) P(2) C(61) . . . 105.3(4) yes
C(51) P(2) C(61) . . . 102.6(4) yes
Pd(1) C(1) C(2) . . . 125.0(7) yes
Pd(1) C(1) C(6) . . . 116.6(7) yes
C(2) C(1) C(6) . . . 118.4(9) yes
C(1) C(2) C(3) . . . 121.1(10) no
C(1) C(2) C(7) . . . 121.0(8) no
C(3) C(2) C(7) . . . 117.9(10) no
C(2) C(3) C(4) . . . 116.9(11) no
C(3) C(4) C(5) . . . 123.5(12) no
C(4) C(5) C(6) . . . 119.2(12) no
C(1) C(6) C(5) . . . 120.8(11) no
P(1) C(11) C(12) . . . 119.6(6) no
P(1) C(11) C(16) . . . 122.3(7) no
C(12) C(11) C(16) . . . 117.9(8) no
C(11) C(12) C(13) . . . 120.1(9) no
C(12) C(13) C(14) . . . 121.8(10) no
C(13) C(14) C(15) . . . 119.2(9) no
C(14) C(15) C(16) . . . 121.5(9) no
C(11) C(16) C(15) . . . 119.4(9) no
P(1) C(21) C(22) . . . 120.9(7) no
P(1) C(21) C(26) . . . 120.1(6) no
C(22) C(21) C(26) . . . 118.9(8) no
C(21) C(22) C(23) . . . 121.0(9) no
C(22) C(23) C(24) . . . 119.4(9) no
C(23) C(24) C(25) . . . 121.1(9) no
C(24) C(25) C(26) . . . 119.5(9) no
C(21) C(26) C(25) . . . 120.1(9) no
P(1) C(31) C(32) . . . 122.1(6) no
P(1) C(31) C(36) . . . 119.4(6) no
C(32) C(31) C(36) . . . 118.5(7) no
C(31) C(32) C(33) . . . 119.7(8) no
C(32) C(33) C(34) . . . 120.8(8) no
C(33) C(34) C(35) . . . 120.2(8) no
C(34) C(35) C(36) . . . 120.0(8) no
C(31) C(36) C(35) . . . 120.7(8) no
P(2) C(41) C(42) . . . 123.8(6) no
P(2) C(41) C(46) . . . 117.1(6) no
C(42) C(41) C(46) . . . 119.1(8) no
C(41) C(42) C(43) . . . 120.0(8) no
C(42) C(43) C(44) . . . 121.6(8) no
C(43) C(44) C(45) . . . 118.9(9) no
C(44) C(45) C(46) . . . 119.9(9) no
C(41) C(46) C(45) . . . 120.3(8) no
P(2) C(51) C(52) . . . 122.8(6) no
P(2) C(51) C(56) . . . 119.3(7) no
C(52) C(51) C(56) . . . 117.9(7) no
C(51) C(52) C(53) . . . 119.9(8) no
C(52) C(53) C(54) . . . 121.1(9) no
C(53) C(54) C(55) . . . 120.4(9) no
C(54) C(55) C(56) . . . 119.9(9) no
C(51) C(56) C(55) . . . 120.9(9) no
P(2) C(61) C(62) . . . 121.1(6) no
P(2) C(61) C(66) . . . 120.3(6) no
C(62) C(61) C(66) . . . 118.6(7) no
C(61) C(62) C(63) . . . 120.5(8) no
C(62) C(63) C(64) . . . 119.7(9) no
C(63) C(64) C(65) . . . 120.2(8) no
C(64) C(65) C(66) . . . 120.0(8) no
C(61) C(66) C(65) . . . 120.9(8) 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
Pd(1) Br(1) . . 2.517(2) yes
Pd(1) P(1) . . 2.322(2) yes
Pd(1) P(2) . . 2.319(2) yes
Pd(1) C(1) . . 1.991(8) yes
P(1) C(11) . . 1.820(8) yes
P(1) C(21) . . 1.836(8) yes
P(1) C(31) . . 1.811(8) yes
P(2) C(41) . . 1.829(8) yes
P(2) C(51) . . 1.834(8) yes
P(2) C(61) . . 1.818(7) yes
C(1) C(2) . . 1.370(12) no
C(1) C(6) . . 1.412(12) no
C(2) C(3) . . 1.443(13) no
C(2) C(7) . . 1.431(13) no
C(3) C(4) . . 1.361(16) no
C(4) C(5) . . 1.357(16) no
C(5) C(6) . . 1.380(15) no
C(11) C(12) . . 1.376(11) no
C(11) C(16) . . 1.386(10) no
C(12) C(13) . . 1.377(12) no
C(13) C(14) . . 1.329(14) no
C(14) C(15) . . 1.344(13) no
C(15) C(16) . . 1.383(12) no
C(21) C(22) . . 1.371(11) no
C(21) C(26) . . 1.370(11) no
C(22) C(23) . . 1.397(12) no
C(23) C(24) . . 1.350(14) no
C(24) C(25) . . 1.361(14) no
C(25) C(26) . . 1.408(11) no
C(31) C(32) . . 1.400(10) no
C(31) C(36) . . 1.379(10) no
C(32) C(33) . . 1.375(11) no
C(33) C(34) . . 1.361(12) no
C(34) C(35) . . 1.362(12) no
C(35) C(36) . . 1.383(11) no
C(41) C(42) . . 1.374(10) no
C(41) C(46) . . 1.378(10) no
C(42) C(43) . . 1.371(11) no
C(43) C(44) . . 1.357(12) no
C(44) C(45) . . 1.383(12) no
C(45) C(46) . . 1.384(12) no
C(51) C(52) . . 1.397(11) no
C(51) C(56) . . 1.388(11) no
C(52) C(53) . . 1.378(11) no
C(53) C(54) . . 1.353(13) no
C(54) C(55) . . 1.359(13) no
C(55) C(56) . . 1.384(12) no
C(61) C(62) . . 1.381(10) no
C(61) C(66) . . 1.368(10) no
C(62) C(63) . . 1.398(12) no
C(63) C(64) . . 1.371(13) no
C(64) C(65) . . 1.355(13) no
C(65) C(66) . . 1.398(11) 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
Br(1) Pd(1) P(1) C(11) . . . . 36.5(3) no
Br(1) Pd(1) P(1) C(21) . . . . 155.7(3) no
Br(1) Pd(1) P(1) C(31) . . . . -83.3(3) no
Br(1) Pd(1) P(2) C(41) . . . . -45.1(3) no
Br(1) Pd(1) P(2) C(51) . . . . -164.3(3) no
Br(1) Pd(1) P(2) C(61) . . . . 72.1(3) no
Br(1) Pd(1) C(1) C(2) . . . . -178.(2) no
Br(1) Pd(1) C(1) C(6) . . . . 0.6(11) no
P(2) Pd(1) P(1) C(11) . . . . -95.6(11) no
P(2) Pd(1) P(1) C(21) . . . . 23.6(11) no
P(2) Pd(1) P(1) C(31) . . . . 144.6(12) no
P(1) Pd(1) P(2) C(41) . . . . 87.1(11) no
P(1) Pd(1) P(2) C(51) . . . . -32.2(11) no
P(1) Pd(1) P(2) C(61) . . . . -155.8(12) no
P(1) Pd(1) C(1) C(2) . . . . 91.1(8) no
P(1) Pd(1) C(1) C(6) . . . . -90.1(7) no
C(1) Pd(1) P(1) C(11) . . . . -152.6(4) yes
C(1) Pd(1) P(1) C(21) . . . . -33.4(4) yes
C(1) Pd(1) P(1) C(31) . . . . 87.6(4) yes
P(2) Pd(1) C(1) C(2) . . . . -85.4(8) no
P(2) Pd(1) C(1) C(6) . . . . 93.3(7) no
C(1) Pd(1) P(2) C(41) . . . . 144.1(4) yes
C(1) Pd(1) P(2) C(51) . . . . 24.8(4) yes
C(1) Pd(1) P(2) C(61) . . . . -98.8(4) yes
Pd(1) P(1) C(11) C(12) . . . . 31.0(6) no
Pd(1) P(1) C(11) C(16) . . . . -153.2(8) no
Pd(1) P(1) C(21) C(22) . . . . -100.5(7) no
Pd(1) P(1) C(21) C(26) . . . . 74.8(7) no
Pd(1) P(1) C(31) C(32) . . . . -155.4(7) no
Pd(1) P(1) C(31) C(36) . . . . 22.7(6) no
C(21) P(1) C(11) C(12) . . . . -97.6(7) no
C(21) P(1) C(11) C(16) . . . . 78.2(7) no
C(11) P(1) C(21) C(22) . . . . 25.2(7) no
C(11) P(1) C(21) C(26) . . . . -159.5(8) no
C(31) P(1) C(11) C(12) . . . . 153.1(8) no
C(31) P(1) C(11) C(16) . . . . -31.1(7) no
C(11) P(1) C(31) C(32) . . . . 80.2(7) no
C(11) P(1) C(31) C(36) . . . . -101.6(7) no
C(31) P(1) C(21) C(22) . . . . 135.6(8) no
C(31) P(1) C(21) C(26) . . . . -49.0(7) no
C(21) P(1) C(31) C(32) . . . . -26.5(7) no
C(21) P(1) C(31) C(36) . . . . 151.6(7) no
Pd(1) P(2) C(41) C(42) . . . . 125.0(7) no
Pd(1) P(2) C(41) C(46) . . . . -53.3(6) no
Pd(1) P(2) C(51) C(52) . . . . 116.1(7) no
Pd(1) P(2) C(51) C(56) . . . . -64.6(6) no
Pd(1) P(2) C(61) C(62) . . . . 162.9(8) no
Pd(1) P(2) C(61) C(66) . . . . -18.1(6) no
C(51) P(2) C(41) C(42) . . . . -105.1(7) no
C(51) P(2) C(41) C(46) . . . . 76.5(7) no
C(41) P(2) C(51) C(52) . . . . -5.5(7) no
C(41) P(2) C(51) C(56) . . . . 173.7(7) no
C(61) P(2) C(41) C(42) . . . . 2.2(7) no
C(61) P(2) C(41) C(46) . . . . -176.1(7) no
C(41) P(2) C(61) C(62) . . . . -78.2(7) no
C(41) P(2) C(61) C(66) . . . . 100.8(7) no
C(61) P(2) C(51) C(52) . . . . -114.9(7) no
C(61) P(2) C(51) C(56) . . . . 64.3(7) no
C(51) P(2) C(61) C(62) . . . . 29.8(7) no
C(51) P(2) C(61) C(66) . . . . -151.2(7) no
Pd(1) C(1) C(2) C(3) . . . . 177.3(13) no
Pd(1) C(1) C(2) C(7) . . . . -1.4(7) no
Pd(1) C(1) C(6) C(5) . . . . -179.1(13) no
C(6) C(1) C(2) C(3) . . . . -1.4(9) no
C(2) C(1) C(6) C(5) . . . . -0.3(10) no
C(6) C(1) C(2) C(7) . . . . 179.8(14) no
C(1) C(2) C(3) C(4) . . . . 0.6(11) no
C(7) C(2) C(3) C(4) . . . . 179.4(15) no
C(2) C(3) C(4) C(5) . . . . 2.0(12) no
C(3) C(4) C(5) C(6) . . . . -3.7(12) no
C(4) C(5) C(6) C(1) . . . . 2.7(11) no
P(1) C(11) C(12) C(13) . . . . 176.0(12) no
P(1) C(11) C(16) C(15) . . . . -176.2(12) no
P(1) C(21) C(22) C(23) . . . . 176.4(12) no
P(1) C(21) C(26) C(25) . . . . -176.8(11) no
P(1) C(31) C(32) C(33) . . . . 179.0(11) no
P(1) C(31) C(36) C(35) . . . . -178.2(11) no
P(2) C(41) C(42) C(43) . . . . -178.0(11) no
P(2) C(41) C(46) C(45) . . . . -179.4(11) no
P(2) C(51) C(52) C(53) . . . . 179.2(12) no
P(2) C(51) C(56) C(55) . . . . -179.8(11) no
P(2) C(61) C(62) C(63) . . . . 178.4(12) no
P(2) C(61) C(66) C(65) . . . . -179.3(11) no
