#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:30:48 +0300 (Fri, 05 May 2017) $
#$Revision: 196106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/40/4514064.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_4514064
loop_
_publ_author_name
'Hu, Huaiyuan'
'Qu, Fengrui'
'Gerlach, Deidra L.'
'Shaughnessy, Kevin H.'
_publ_section_title
;
 Mechanistic Study of the Role of Substrate Steric Effects and Aniline
 Inhibition on the Bis(trineopentylphosphine)palladium(0)-Catalyzed
 Arylation of Aniline Derivatives
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              2516
_journal_paper_doi               10.1021/acscatal.7b00024
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C46 H84 Br2 P2 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H88 Br2 Cl4 P2 Pd2'
_chemical_formula_weight         1241.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_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-2014/7
_cell_angle_alpha                114.5150(10)
_cell_angle_beta                 94.0930(10)
_cell_angle_gamma                92.1430(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5914(3)
_cell_length_b                   12.2401(3)
_cell_length_c                   13.6152(4)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.8231
_cell_measurement_theta_min      2.7098
_cell_volume                     1446.66(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.386
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'fine focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.6492
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         11706
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+0.4960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9637
_reflns_number_total             11706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs7b00024_si_002.cif
_cod_data_source_block           EH6_dg
_cod_depositor_comments
'Adding full bibliography for 4514063--4514064.cif.'
_cod_database_code               4514064
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.659
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60176(2) 0.52172(2) 0.12953(2) 0.02506(3) Uani 1 1 d . . . . .
Br1 Br 0.53830(2) 0.35061(2) -0.05248(2) 0.04758(5) Uani 1 1 d . . . . .
P1 P 0.67129(3) 0.67092(3) 0.29555(2) 0.01960(5) Uani 1 1 d . . . . .
C1 C 0.70135(14) 0.40099(10) 0.16758(10) 0.0259(2) Uani 1 1 d . . . . .
C2 C 0.62608(17) 0.32784(11) 0.20516(11) 0.0329(3) Uani 1 1 d . . . . .
C3 C 0.6965(2) 0.24104(13) 0.22773(13) 0.0444(4) Uani 1 1 d . . . . .
H3 H 0.6470 0.1920 0.2544 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8357(2) 0.22563(14) 0.21197(14) 0.0484(4) Uani 1 1 d . . . . .
H4 H 0.8817 0.1669 0.2282 0.058 Uiso 1 1 calc R U . . .
C5 C 0.90794(19) 0.29565(14) 0.17267(14) 0.0427(4) Uani 1 1 d . . . . .
H5 H 1.0038 0.2841 0.1610 0.051 Uiso 1 1 calc R U . . .
C6 C 0.84252(16) 0.38359(11) 0.14966(11) 0.0312(3) Uani 1 1 d . . . . .
C7 C 0.4737(2) 0.33954(15) 0.22106(18) 0.0536(5) Uani 1 1 d . . . . .
H7A H 0.4210 0.3270 0.1524 0.080 Uiso 1 1 calc R U . . .
H7B H 0.4605 0.4202 0.2760 0.080 Uiso 1 1 calc R U . . .
H7C H 0.4397 0.2791 0.2451 0.080 Uiso 1 1 calc R U . . .
C8 C 0.92614(19) 0.45702(15) 0.10586(16) 0.0468(4) Uani 1 1 d . . . . .
H8A H 1.0201 0.4280 0.0946 0.070 Uiso 1 1 calc R U . . .
H8B H 0.9337 0.5418 0.1578 0.070 Uiso 1 1 calc R U . . .
H8C H 0.8791 0.4491 0.0367 0.070 Uiso 1 1 calc R U . . .
C9 C 0.73802(13) 0.61333(11) 0.39407(10) 0.0243(2) Uani 1 1 d . . . . .
H9A H 0.6542 0.5773 0.4111 0.029 Uiso 1 1 calc R U . . .
H9B H 0.7931 0.5451 0.3525 0.029 Uiso 1 1 calc R U . . .
C10 C 0.82681(14) 0.68241(12) 0.50490(10) 0.0281(2) Uani 1 1 d . . . . .
C11 C 0.77456(17) 0.80308(14) 0.57848(12) 0.0404(3) Uani 1 1 d . . . . .
H11A H 0.7832 0.8595 0.5447 0.061 Uiso 1 1 calc R U . . .
H11B H 0.8309 0.8357 0.6488 0.061 Uiso 1 1 calc R U . . .
H11C H 0.6761 0.7913 0.5891 0.061 Uiso 1 1 calc R U . . .
C12 C 0.98124(15) 0.70227(16) 0.48958(14) 0.0400(3) Uani 1 1 d . . . . .
H12A H 1.0134 0.6269 0.4373 0.060 Uiso 1 1 calc R U . . .
H12B H 1.0379 0.7280 0.5593 0.060 Uiso 1 1 calc R U . . .
H12C H 0.9910 0.7646 0.4624 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8189(2) 0.59756(17) 0.56219(13) 0.0451(4) Uani 1 1 d . . . . .
H13A H 0.7219 0.5871 0.5768 0.068 Uiso 1 1 calc R U . . .
H13B H 0.8791 0.6324 0.6307 0.068 Uiso 1 1 calc R U . . .
H13C H 0.8507 0.5192 0.5155 0.068 Uiso 1 1 calc R U . . .
C14 C 0.82093(13) 0.77421(11) 0.30096(10) 0.0261(2) Uani 1 1 d . . . . .
H14A H 0.8310 0.8384 0.3758 0.031 Uiso 1 1 calc R U . . .
H14B H 0.9049 0.7279 0.2941 0.031 Uiso 1 1 calc R U . . .
C15 C 0.83578(16) 0.83964(12) 0.22589(12) 0.0329(3) Uani 1 1 d . . . . .
C16 C 0.9695(2) 0.92529(17) 0.27374(19) 0.0540(5) Uani 1 1 d . . . . .
H16A H 1.0494 0.8786 0.2763 0.081 Uiso 1 1 calc R U . . .
H16B H 0.9568 0.9840 0.3473 0.081 Uiso 1 1 calc R U . . .
H16C H 0.9873 0.9676 0.2281 0.081 Uiso 1 1 calc R U . . .
C17 C 0.71340(18) 0.91552(13) 0.22524(14) 0.0386(3) Uani 1 1 d . . . . .
H17A H 0.7346 0.9635 0.1850 0.058 Uiso 1 1 calc R U . . .
H17B H 0.6986 0.9693 0.3000 0.058 Uiso 1 1 calc R U . . .
H17C H 0.6284 0.8625 0.1903 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8560(2) 0.75203(15) 0.11041(14) 0.0495(4) Uani 1 1 d . . . . .
H18A H 0.7747 0.6934 0.0807 0.074 Uiso 1 1 calc R U . . .
H18B H 0.9408 0.7098 0.1107 0.074 Uiso 1 1 calc R U . . .
H18C H 0.8657 0.7965 0.0655 0.074 Uiso 1 1 calc R U . . .
C19 C 0.53773(12) 0.77760(10) 0.35684(10) 0.0241(2) Uani 1 1 d . . . . .
H19A H 0.5850 0.8404 0.4250 0.029 Uiso 1 1 calc R U . . .
H19B H 0.5178 0.8175 0.3078 0.029 Uiso 1 1 calc R U . . .
C20 C 0.39277(13) 0.74436(12) 0.38545(12) 0.0315(3) Uani 1 1 d . . . . .
C21 C 0.32464(18) 0.86383(16) 0.43736(18) 0.0527(5) Uani 1 1 d . . . . .
H21A H 0.3830 0.9182 0.5029 0.079 Uiso 1 1 calc R U . . .
H21B H 0.2314 0.8490 0.4565 0.079 Uiso 1 1 calc R U . . .
H21C H 0.3159 0.9007 0.3859 0.079 Uiso 1 1 calc R U . . .
C22 C 0.40177(19) 0.6874(2) 0.4657(2) 0.0605(6) Uani 1 1 d . . . . .
H22A H 0.3075 0.6742 0.4840 0.091 Uiso 1 1 calc R U . . .
H22B H 0.4598 0.7411 0.5317 0.091 Uiso 1 1 calc R U . . .
H22C H 0.4438 0.6101 0.4331 0.091 Uiso 1 1 calc R U . . .
C23 C 0.29931(18) 0.66170(19) 0.28517(17) 0.0606(6) Uani 1 1 d . . . . .
H23A H 0.2866 0.7005 0.2353 0.091 Uiso 1 1 calc R U . . .
H23B H 0.2079 0.6455 0.3063 0.091 Uiso 1 1 calc R U . . .
H23C H 0.3430 0.5858 0.2492 0.091 Uiso 1 1 calc R U . . .
Cl1A Cl 0.3604(6) 0.9800(4) 0.1911(4) 0.0971(16) Uani 0.429(3) 1 d D U P A -1
Cl2A Cl 0.1521(5) 1.0264(4) 0.0575(4) 0.0965(16) Uani 0.429(3) 1 d D U P A -1
C24A C 0.2619(10) 0.9217(8) 0.0676(13) 0.072(2) Uani 0.429(3) 1 d D U P A -1
H24A H 0.2053 0.8485 0.0590 0.086 Uiso 0.429(3) 1 calc R U P A -1
H24B H 0.3249 0.8985 0.0087 0.086 Uiso 0.429(3) 1 calc R U P A -1
Cl1B Cl 0.3524(10) 0.9703(8) 0.2014(6) 0.0447(13) Uani 0.181(3) 1 d D U P B 2
Cl2B Cl 0.2573(13) 1.0454(4) 0.0408(4) 0.0870(18) Uani 0.181(3) 1 d D U P B 2
C24B C 0.323(3) 0.9288(18) 0.0632(14) 0.076(3) Uani 0.181(3) 1 d D U P B 2
H24C H 0.4114 0.9076 0.0292 0.091 Uiso 0.181(3) 1 calc R U P B 2
H24D H 0.2550 0.8572 0.0302 0.091 Uiso 0.181(3) 1 calc R U P B 2
Cl1C Cl 0.3295(10) 0.9693(8) 0.1914(6) 0.078(2) Uani 0.264(3) 1 d D U P C -3
Cl2C Cl 0.3566(7) 1.0474(3) 0.0206(3) 0.0949(14) Uani 0.264(3) 1 d D U P C -3
C24C C 0.3520(19) 0.9261(11) 0.0557(9) 0.066(2) Uani 0.264(3) 1 d D U P C -3
H24E H 0.2742 0.8670 0.0109 0.080 Uiso 0.264(3) 1 calc R U P C -3
H24F H 0.4406 0.8860 0.0395 0.080 Uiso 0.264(3) 1 calc R U P C -3
Cl1D Cl 0.4192(9) 1.0068(7) 0.0935(9) 0.130(3) Uani 0.1267(19) 1 d D U P D -4
Cl2D Cl 0.1124(11) 1.0034(11) 0.0484(10) 0.0594(18) Uani 0.1267(19) 1 d D U P D
-4
C24D C 0.257(2) 0.929(3) 0.061(6) 0.078(3) Uani 0.1267(19) 1 d D U P D -4
H24G H 0.2427 0.8994 0.1168 0.094 Uiso 0.1267(19) 1 calc R U P D -4
H24H H 0.2606 0.8581 -0.0086 0.094 Uiso 0.1267(19) 1 calc R U P D -4
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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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_3
C1 Pd1 P1 91.31(3) .
C1 Pd1 Br1 85.52(3) .
P1 Pd1 Br1 176.443(9) .
C1 Pd1 Br1 171.19(3) 2_665
P1 Pd1 Br1 97.494(9) 2_665
Br1 Pd1 Br1 85.682(6) 2_665
Pd1 Br1 Pd1 94.317(6) 2_665
C9 P1 C19 108.55(6) .
C9 P1 C14 101.63(6) .
C19 P1 C14 101.66(6) .
C9 P1 Pd1 112.80(4) .
C19 P1 Pd1 115.12(4) .
C14 P1 Pd1 115.71(4) .
C6 C1 C2 119.87(12) .
C6 C1 Pd1 120.46(9) .
C2 C1 Pd1 119.52(10) .
C1 C2 C3 118.65(15) .
C1 C2 C7 121.82(14) .
C3 C2 C7 119.53(14) .
C4 C3 C2 121.34(15) .
C4 C3 H3 119.3 .
C2 C3 H3 119.3 .
C3 C4 C5 119.71(14) .
C3 C4 H4 120.1 .
C5 C4 H4 120.1 .
C4 C5 C6 120.99(16) .
C4 C5 H5 119.5 .
C6 C5 H5 119.5 .
C5 C6 C1 119.40(14) .
C5 C6 C8 118.83(14) .
C1 C6 C8 121.77(12) .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C6 C8 H8A 109.5 .
C6 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C6 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C10 C9 P1 128.73(9) .
C10 C9 H9A 105.1 .
P1 C9 H9A 105.1 .
C10 C9 H9B 105.1 .
P1 C9 H9B 105.1 .
H9A C9 H9B 105.9 .
C11 C10 C12 108.80(12) .
C11 C10 C13 108.42(13) .
C12 C10 C13 107.78(13) .
C11 C10 C9 115.39(12) .
C12 C10 C9 111.41(11) .
C13 C10 C9 104.69(11) .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C10 C13 H13A 109.5 .
C10 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C10 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C15 C14 P1 126.50(10) .
C15 C14 H14A 105.7 .
P1 C14 H14A 105.7 .
C15 C14 H14B 105.7 .
P1 C14 H14B 105.7 .
H14A C14 H14B 106.1 .
C18 C15 C17 109.97(14) .
C18 C15 C16 108.52(14) .
C17 C15 C16 108.02(13) .
C18 C15 C14 111.74(11) .
C17 C15 C14 113.11(11) .
C16 C15 C14 105.22(13) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C15 C18 H18A 109.5 .
C15 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C15 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 P1 125.57(9) .
C20 C19 H19A 105.9 .
P1 C19 H19A 105.9 .
C20 C19 H19B 105.9 .
P1 C19 H19B 105.9 .
H19A C19 H19B 106.2 .
C23 C20 C22 108.75(16) .
C23 C20 C21 108.25(15) .
C22 C20 C21 108.48(15) .
C23 C20 C19 111.97(13) .
C22 C20 C19 113.90(12) .
C21 C20 C19 105.25(11) .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C20 C22 H22A 109.5 .
C20 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C20 C23 H23A 109.5 .
C20 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C20 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
Cl1A C24A Cl2A 110.6(7) .
Cl1A C24A H24A 109.5 .
Cl2A C24A H24A 109.5 .
Cl1A C24A H24B 109.5 .
Cl2A C24A H24B 109.5 .
H24A C24A H24B 108.1 .
Cl2B C24B Cl1B 109.6(10) .
Cl2B C24B H24C 109.8 .
Cl1B C24B H24C 109.8 .
Cl2B C24B H24D 109.8 .
Cl1B C24B H24D 109.8 .
H24C C24B H24D 108.2 .
Cl1C C24C Cl2C 112.3(7) .
Cl1C C24C H24E 109.1 .
Cl2C C24C H24E 109.1 .
Cl1C C24C H24F 109.1 .
Cl2C C24C H24F 109.1 .
H24E C24C H24F 107.9 .
Cl1D C24D Cl2D 118.7(15) .
Cl1D C24D H24G 107.7 .
Cl2D C24D H24G 107.7 .
Cl1D C24D H24H 107.6 .
Cl2D C24D H24H 107.6 .
H24G C24D H24H 107.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.0086(12) .
Pd1 P1 2.2709(3) .
Pd1 Br1 2.50604(17) .
Pd1 Br1 2.58149(18) 2_665
Br1 Pd1 2.58147(18) 2_665
P1 C9 1.8443(12) .
P1 C19 1.8483(12) .
P1 C14 1.8537(12) .
C1 C6 1.401(2) .
C1 C2 1.4033(18) .
C2 C3 1.405(2) .
C2 C7 1.497(2) .
C3 C4 1.374(3) .
C3 H3 0.9500 .
C4 C5 1.375(3) .
C4 H4 0.9500 .
C5 C6 1.397(2) .
C5 H5 0.9500 .
C6 C8 1.505(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.5560(17) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.528(2) .
C10 C12 1.535(2) .
C10 C13 1.539(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.5485(18) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C18 1.523(2) .
C15 C17 1.526(2) .
C15 C16 1.544(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.5546(17) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C23 1.517(2) .
C20 C22 1.520(2) .
C20 C21 1.531(2) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
Cl1A C24A 1.720(12) .
Cl2A C24A 1.731(7) .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
Cl1B C24B 1.731(14) .
Cl2B C24B 1.710(14) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
Cl1C C24C 1.730(10) .
Cl2C C24C 1.737(10) .
C24C H24E 0.9900 .
C24C H24F 0.9900 .
Cl1D C24D 1.715(17) .
Cl2D C24D 1.724(15) .
C24D H24G 0.9900 .
C24D H24H 0.9900 .
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
C6 C1 C2 C3 2.27(19)
Pd1 C1 C2 C3 177.80(10)
C6 C1 C2 C7 -177.39(14)
Pd1 C1 C2 C7 -1.86(18)
C1 C2 C3 C4 -1.1(2)
C7 C2 C3 C4 178.57(16)
C2 C3 C4 C5 -0.4(2)
C3 C4 C5 C6 0.8(3)
C4 C5 C6 C1 0.4(2)
C4 C5 C6 C8 -179.47(15)
C2 C1 C6 C5 -1.93(19)
Pd1 C1 C6 C5 -177.42(11)
C2 C1 C6 C8 177.92(13)
Pd1 C1 C6 C8 2.43(18)
C19 P1 C9 C10 -67.30(12)
C14 P1 C9 C10 39.35(12)
Pd1 P1 C9 C10 163.89(10)
P1 C9 C10 C11 47.20(17)
P1 C9 C10 C12 -77.50(15)
P1 C9 C10 C13 166.27(11)
C9 P1 C14 C15 172.43(11)
C19 P1 C14 C15 -75.60(12)
Pd1 P1 C14 C15 49.88(12)
P1 C14 C15 C18 -69.19(17)
P1 C14 C15 C17 55.56(16)
P1 C14 C15 C16 173.24(11)
C9 P1 C19 C20 -66.59(12)
C14 P1 C19 C20 -173.22(11)
Pd1 P1 C19 C20 60.91(12)
P1 C19 C20 C23 -64.57(18)
P1 C19 C20 C22 59.34(18)
P1 C19 C20 C21 178.04(12)
