#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/24/8102438.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_8102438
loop_
_publ_author_name
'Amine El Farrouji'
'Larbi El Firdoussi'
'Mustapha Ait Ali'
'Abdallah Karim'
'Anke Spannenberg'
_publ_section_title
;
 Crystal structure of bis(p-allylvalencene)dichlorodipalladium,
 [PdCl(C15H23)]2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              385
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C30 H46 Cl2 Pd2'
_chemical_formula_sum            'C30 H46 Cl2 Pd2'
_chemical_formula_weight         690.37
_chemical_name_systematic
; 
 bis(π-allylvalencene)dichlorodipalladium 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 91.252(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0083(6)
_cell_length_b                   6.1827(2)
_cell_length_c                   21.5654(7)
_cell_measurement_reflns_used    28616
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      1.85
_cell_volume                     2933.72(16)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (STOE & CIE, 2005)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20920
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.5138
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (STOE & CIE, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                5267
_reflns_number_total             5780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2591.cff
_cod_data_source_block           ks839
_cod_original_cell_volume        2933.71(16)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               8102438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.84740(14) 0.0183(5) 0.31726(14) 0.0478(7) Uani 1 1 d . . .
H1A H 0.8464 -0.1303 0.3343 0.057 Uiso 1 1 calc R . .
H1B H 0.8083 0.0656 0.2981 0.057 Uiso 1 1 calc R . .
C2 C 0.90037(13) 0.0791(4) 0.28674(13) 0.0391(6) Uani 1 1 d . . .
C3 C 0.95428(14) 0.0420(5) 0.32175(14) 0.0439(7) Uani 1 1 d . . .
H3A H 0.9920 0.1062 0.3057 0.053 Uiso 1 1 calc R . .
H3B H 0.9599 -0.1050 0.3392 0.053 Uiso 1 1 calc R . .
C4 C 0.89976(11) 0.2239(4) 0.22968(11) 0.0370(6) Uani 1 1 d . . .
H4A H 0.9394 0.3031 0.2292 0.044 Uiso 1 1 calc R . .
C5 C 0.89501(13) 0.0869(4) 0.17048(13) 0.0382(6) Uani 1 1 d . . .
H5A H 0.8570 0.0014 0.1717 0.046 Uiso 1 1 calc R . .
H5B H 0.9293 -0.0166 0.1707 0.046 Uiso 1 1 calc R . .
C6 C 0.89536(12) 0.2141(4) 0.10916(12) 0.0423(6) Uani 1 1 d . . .
C7 C 0.87496(18) 0.0581(6) 0.05548(15) 0.0583(9) Uani 1 1 d . . .
H7A H 0.8380 -0.0189 0.0701 0.070 Uiso 1 1 calc R . .
C8 C 0.8547(2) 0.1879(7) -0.00269(14) 0.0776(11) Uani 1 1 d . . .
H8A H 0.8893 0.2760 -0.0169 0.093 Uiso 1 1 calc R . .
H8B H 0.8435 0.0857 -0.0364 0.093 Uiso 1 1 calc R . .
C9 C 0.8020(2) 0.3335(7) 0.00908(17) 0.0839(13) Uani 1 1 d . . .
H9A H 0.7984 0.4420 -0.0246 0.101 Uiso 1 1 calc R . .
H9B H 0.7641 0.2472 0.0089 0.101 Uiso 1 1 calc R . .
C10 C 0.80940(16) 0.4456(6) 0.06938(14) 0.0582(8) Uani 1 1 d . . .
H10A H 0.7825 0.5620 0.0774 0.070 Uiso 1 1 calc R . .
C11 C 0.85048(14) 0.3974(5) 0.11342(15) 0.0418(7) Uani 1 1 d . . .
C12 C 0.85308(15) 0.5304(4) 0.17138(13) 0.0470(7) Uani 1 1 d . . .
H12A H 0.8190 0.6350 0.1706 0.056 Uiso 1 1 calc R . .
H12B H 0.8915 0.6136 0.1729 0.056 Uiso 1 1 calc R . .
C13 C 0.84934(15) 0.3909(4) 0.22931(13) 0.0471(7) Uani 1 1 d . . .
H13A H 0.8532 0.4831 0.2667 0.057 Uiso 1 1 calc R . .
H13B H 0.8094 0.3174 0.2301 0.057 Uiso 1 1 calc R . .
C14 C 0.95981(14) 0.3045(6) 0.09904(17) 0.0630(9) Uani 1 1 d . . .
H14A H 0.9714 0.3992 0.1338 0.095 Uiso 1 1 calc R . .
H14B H 0.9602 0.3871 0.0603 0.095 Uiso 1 1 calc R . .
H14C H 0.9887 0.1845 0.0967 0.095 Uiso 1 1 calc R . .
C15 C 0.9201(2) -0.1146(7) 0.0395(2) 0.0901(14) Uani 1 1 d . . .
H15A H 0.9037 -0.2029 0.0053 0.135 Uiso 1 1 calc R . .
H15B H 0.9279 -0.2065 0.0758 0.135 Uiso 1 1 calc R . .
H15C H 0.9582 -0.0469 0.0269 0.135 Uiso 1 1 calc R . .
C16 C 0.92805(13) 0.9055(5) 0.53264(13) 0.0396(6) Uani 1 1 d . . .
H16A H 0.9653 0.8520 0.5542 0.047 Uiso 1 1 calc R . .
H16B H 0.9306 1.0588 0.5197 0.047 Uiso 1 1 calc R . .
C17 C 0.87196(13) 0.8360(4) 0.55639(12) 0.0354(6) Uani 1 1 d . . .
C18 C 0.82178(13) 0.8858(5) 0.51670(13) 0.0439(7) Uani 1 1 d . . .
H18A H 0.8181 1.0378 0.5027 0.053 Uiso 1 1 calc R . .
H18B H 0.7824 0.8184 0.5269 0.053 Uiso 1 1 calc R . .
C19 C 0.86995(11) 0.6741(5) 0.60944(11) 0.0334(5) Uani 1 1 d . . .
H19A H 0.9084 0.5881 0.6086 0.040 Uiso 1 1 calc R . .
C20 C 0.86852(11) 0.7884(4) 0.67215(12) 0.0330(6) Uani 1 1 d . . .
H20A H 0.8297 0.8685 0.6750 0.040 Uiso 1 1 calc R . .
H20B H 0.9020 0.8954 0.6744 0.040 Uiso 1 1 calc R . .
C21 C 0.87478(11) 0.6333(4) 0.72844(12) 0.0329(6) Uani 1 1 d . . .
C22 C 0.86116(12) 0.7587(5) 0.78877(11) 0.0420(6) Uani 1 1 d . . .
H22A H 0.8222 0.8384 0.7811 0.050 Uiso 1 1 calc R . .
C23 C 0.85087(14) 0.6070(5) 0.84339(13) 0.0510(7) Uani 1 1 d . . .
H23A H 0.8876 0.5174 0.8507 0.061 Uiso 1 1 calc R . .
H23B H 0.8441 0.6936 0.8812 0.061 Uiso 1 1 calc R . .
C24 C 0.79656(14) 0.4608(6) 0.83125(14) 0.0531(8) Uani 1 1 d . . .
H24A H 0.7986 0.3365 0.8602 0.064 Uiso 1 1 calc R . .
H24B H 0.7588 0.5419 0.8394 0.064 Uiso 1 1 calc R . .
C25 C 0.79434(13) 0.3786(5) 0.76591(13) 0.0450(7) Uani 1 1 d . . .
H25A H 0.7661 0.2667 0.7563 0.054 Uiso 1 1 calc R . .
C26 C 0.82878(12) 0.4499(4) 0.72009(12) 0.0347(6) Uani 1 1 d . . .
C27 C 0.82388(14) 0.3490(4) 0.65670(13) 0.0428(6) Uani 1 1 d . . .
H27A H 0.7881 0.2519 0.6551 0.051 Uiso 1 1 calc R . .
H27B H 0.8605 0.2598 0.6498 0.051 Uiso 1 1 calc R . .
C28 C 0.81769(13) 0.5158(4) 0.60467(12) 0.0384(6) Uani 1 1 d . . .
H28A H 0.8180 0.4421 0.5639 0.046 Uiso 1 1 calc R . .
H28B H 0.7787 0.5940 0.6081 0.046 Uiso 1 1 calc R . .
C29 C 0.93950(12) 0.5373(5) 0.73104(14) 0.0430(7) Uani 1 1 d . . .
H29A H 0.9469 0.4579 0.6926 0.064 Uiso 1 1 calc R . .
H29B H 0.9434 0.4386 0.7665 0.064 Uiso 1 1 calc R . .
H29C H 0.9692 0.6545 0.7357 0.064 Uiso 1 1 calc R . .
C30 C 0.90907(17) 0.9281(6) 0.80637(16) 0.0632(9) Uani 1 1 d . . .
H30A H 0.8974 1.0011 0.8447 0.095 Uiso 1 1 calc R . .
H30B H 0.9120 1.0346 0.7729 0.095 Uiso 1 1 calc R . .
H30C H 0.9485 0.8572 0.8128 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.81499(3) 0.46932(14) 0.40834(3) 0.04776(18) Uani 1 1 d . . .
Cl2 Cl 0.96541(3) 0.48876(13) 0.42232(3) 0.04428(17) Uani 1 1 d . . .
Pd1 Pd 0.896198(8) 0.25106(3) 0.369789(9) 0.03736(6) Uani 1 1 d . . .
Pd2 Pd 0.884367(8) 0.68953(3) 0.469578(9) 0.03615(6) Uani 1 1 d . . .
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'
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
C2 C1 Pd1 69.55(17) . . ?
C2 C1 H1A 116.7 . . ?
Pd1 C1 H1A 116.7 . . ?
C2 C1 H1B 116.7 . . ?
Pd1 C1 H1B 116.7 . . ?
H1A C1 H1B 113.7 . . ?
C1 C2 C3 113.8(3) . . ?
C1 C2 C4 123.0(3) . . ?
C3 C2 C4 121.4(3) . . ?
C1 C2 Pd1 71.41(18) . . ?
C3 C2 Pd1 71.08(17) . . ?
C4 C2 Pd1 113.24(18) . . ?
C2 C3 Pd1 69.59(17) . . ?
C2 C3 H3A 116.7 . . ?
Pd1 C3 H3A 116.7 . . ?
C2 C3 H3B 116.7 . . ?
Pd1 C3 H3B 116.7 . . ?
H3A C3 H3B 113.7 . . ?
C13 C4 C2 113.5(2) . . ?
C13 C4 C5 109.6(2) . . ?
C2 C4 C5 110.3(2) . . ?
C13 C4 H4A 107.7 . . ?
C2 C4 H4A 107.7 . . ?
C5 C4 H4A 107.7 . . ?
C4 C5 C6 115.6(2) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C11 C6 C5 108.4(2) . . ?
C11 C6 C14 110.0(2) . . ?
C5 C6 C14 109.2(2) . . ?
C11 C6 C7 109.3(2) . . ?
C5 C6 C7 108.3(2) . . ?
C14 C6 C7 111.6(3) . . ?
C15 C7 C8 111.2(3) . . ?
C15 C7 C6 115.3(3) . . ?
C8 C7 C6 110.6(3) . . ?
C15 C7 H7A 106.4 . . ?
C8 C7 H7A 106.4 . . ?
C6 C7 H7A 106.4 . . ?
C9 C8 C7 112.7(3) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.1(3) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 125.7(3) . . ?
C11 C10 H10A 117.2 . . ?
C9 C10 H10A 117.2 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 C6 124.1(3) . . ?
C12 C11 C6 116.8(3) . . ?
C11 C12 C13 111.9(2) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C4 C13 C12 109.7(2) . . ?
C4 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C4 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Pd2 69.74(16) . . ?
C17 C16 H16A 116.7 . . ?
Pd2 C16 H16A 116.7 . . ?
C17 C16 H16B 116.7 . . ?
Pd2 C16 H16B 116.7 . . ?
H16A C16 H16B 113.7 . . ?
C16 C17 C18 113.0(3) . . ?
C16 C17 C19 120.8(2) . . ?
C18 C17 C19 124.2(3) . . ?
C16 C17 Pd2 71.16(15) . . ?
C18 C17 Pd2 70.75(16) . . ?
C19 C17 Pd2 113.12(18) . . ?
C17 C18 Pd2 69.99(15) . . ?
C17 C18 H18A 116.6 . . ?
Pd2 C18 H18A 116.6 . . ?
C17 C18 H18B 116.6 . . ?
Pd2 C18 H18B 116.6 . . ?
H18A C18 H18B 113.6 . . ?
C28 C19 C17 114.1(2) . . ?
C28 C19 C20 109.2(2) . . ?
C17 C19 C20 111.3(2) . . ?
C28 C19 H19A 107.3 . . ?
C17 C19 H19A 107.3 . . ?
C20 C19 H19A 107.3 . . ?
C19 C20 C21 113.8(2) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C26 C21 C29 109.1(2) . . ?
C26 C21 C22 109.3(2) . . ?
C29 C21 C22 110.9(2) . . ?
C26 C21 C20 108.6(2) . . ?
C29 C21 C20 109.4(2) . . ?
C22 C21 C20 109.4(2) . . ?
C23 C22 C30 110.0(2) . . ?
C23 C22 C21 112.0(2) . . ?
C30 C22 C21 114.0(2) . . ?
C23 C22 H22A 106.8 . . ?
C30 C22 H22A 106.8 . . ?
C21 C22 H22A 106.8 . . ?
C24 C23 C22 111.3(2) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 112.0(2) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 125.3(3) . . ?
C26 C25 H25A 117.4 . . ?
C24 C25 H25A 117.4 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 C21 122.9(3) . . ?
C27 C26 C21 116.7(2) . . ?
C26 C27 C28 113.0(2) . . ?
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 . . ?
C19 C28 C27 109.4(2) . . ?
C19 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C19 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Pd1 Cl1 Pd2 92.27(2) . . ?
Pd1 Cl2 Pd2 92.70(2) . . ?
C2 Pd1 C3 39.33(11) . . ?
C2 Pd1 C1 39.04(11) . . ?
C3 Pd1 C1 67.96(12) . . ?
C2 Pd1 Cl2 133.00(8) . . ?
C3 Pd1 Cl2 102.92(9) . . ?
C1 Pd1 Cl2 170.87(9) . . ?
C2 Pd1 Cl1 129.07(8) . . ?
C3 Pd1 Cl1 168.26(8) . . ?
C1 Pd1 Cl1 101.25(9) . . ?
Cl2 Pd1 Cl1 87.81(3) . . ?
C17 Pd2 C18 39.26(11) . . ?
C17 Pd2 C16 39.10(11) . . ?
C18 Pd2 C16 67.74(12) . . ?
C17 Pd2 Cl2 135.08(8) . . ?
C18 Pd2 Cl2 173.13(9) . . ?
C16 Pd2 Cl2 105.39(8) . . ?
C17 Pd2 Cl1 129.52(8) . . ?
C18 Pd2 Cl1 100.11(9) . . ?
C16 Pd2 Cl1 167.69(8) . . ?
Cl2 Pd2 Cl1 86.76(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
C1 C2 1.403(4) . ?
C1 Pd1 2.111(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.411(4) . ?
C2 C4 1.522(4) . ?
C2 Pd1 2.087(3) . ?
C3 Pd1 2.106(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C13 1.516(4) . ?
C4 C5 1.534(4) . ?
C4 H4A 1.0000 . ?
C5 C6 1.539(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.507(4) . ?
C6 C14 1.544(4) . ?
C6 C7 1.565(4) . ?
C7 C15 1.504(5) . ?
C7 C8 1.547(5) . ?
C7 H7A 1.0000 . ?
C8 C9 1.496(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.479(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.331(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.496(4) . ?
C12 C13 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.414(4) . ?
C16 Pd2 2.121(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.416(4) . ?
C17 C19 1.521(4) . ?
C17 Pd2 2.103(3) . ?
C18 Pd2 2.113(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C28 1.512(4) . ?
C19 C20 1.527(3) . ?
C19 H19A 1.0000 . ?
C20 C21 1.551(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.528(4) . ?
C21 C29 1.543(4) . ?
C21 C22 1.550(4) . ?
C22 C23 1.526(4) . ?
C22 C30 1.528(4) . ?
C22 H22A 1.0000 . ?
C23 C24 1.517(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.498(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.333(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.504(4) . ?
C27 C28 1.528(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1 Pd1 2.4023(8) . ?
Cl1 Pd2 2.4168(8) . ?
Cl2 Pd1 2.3850(7) . ?
Cl2 Pd2 2.4167(7) . ?
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
Pd1 C1 C2 C3 58.5(2) . . . . ?
Pd1 C1 C2 C4 -106.1(3) . . . . ?
C1 C2 C3 Pd1 -58.7(2) . . . . ?
C4 C2 C3 Pd1 106.2(3) . . . . ?
C1 C2 C4 C13 32.6(4) . . . . ?
C3 C2 C4 C13 -130.9(3) . . . . ?
Pd1 C2 C4 C13 -49.6(3) . . . . ?
C1 C2 C4 C5 -90.8(3) . . . . ?
C3 C2 C4 C5 105.7(3) . . . . ?
Pd1 C2 C4 C5 -173.05(18) . . . . ?
C13 C4 C5 C6 55.6(3) . . . . ?
C2 C4 C5 C6 -178.7(2) . . . . ?
C4 C5 C6 C11 -48.3(3) . . . . ?
C4 C5 C6 C14 71.5(3) . . . . ?
C4 C5 C6 C7 -166.8(2) . . . . ?
C11 C6 C7 C15 171.4(3) . . . . ?
C5 C6 C7 C15 -70.7(4) . . . . ?
C14 C6 C7 C15 49.5(4) . . . . ?
C11 C6 C7 C8 44.0(4) . . . . ?
C5 C6 C7 C8 162.0(3) . . . . ?
C14 C6 C7 C8 -77.8(4) . . . . ?
C15 C7 C8 C9 169.7(3) . . . . ?
C6 C7 C8 C9 -60.8(4) . . . . ?
C7 C8 C9 C10 42.7(5) . . . . ?
C8 C9 C10 C11 -12.1(6) . . . . ?
C9 C10 C11 C12 178.5(4) . . . . ?
C9 C10 C11 C6 -1.8(6) . . . . ?
C5 C6 C11 C10 -132.9(3) . . . . ?
C14 C6 C11 C10 107.8(4) . . . . ?
C7 C6 C11 C10 -15.0(4) . . . . ?
C5 C6 C11 C12 46.9(3) . . . . ?
C14 C6 C11 C12 -72.4(3) . . . . ?
C7 C6 C11 C12 164.7(2) . . . . ?
C10 C11 C12 C13 126.6(3) . . . . ?
C6 C11 C12 C13 -53.2(4) . . . . ?
C2 C4 C13 C12 178.9(2) . . . . ?
C5 C4 C13 C12 -57.3(3) . . . . ?
C11 C12 C13 C4 56.6(3) . . . . ?
Pd2 C16 C17 C18 -58.5(2) . . . . ?
Pd2 C16 C17 C19 106.2(2) . . . . ?
C16 C17 C18 Pd2 58.7(2) . . . . ?
C19 C17 C18 Pd2 -105.4(3) . . . . ?
C16 C17 C19 C28 -143.7(3) . . . . ?
C18 C17 C19 C28 19.2(4) . . . . ?
Pd2 C17 C19 C28 -62.6(3) . . . . ?
C16 C17 C19 C20 92.1(3) . . . . ?
C18 C17 C19 C20 -105.0(3) . . . . ?
Pd2 C17 C19 C20 173.22(16) . . . . ?
C28 C19 C20 C21 60.5(3) . . . . ?
C17 C19 C20 C21 -172.6(2) . . . . ?
C19 C20 C21 C26 -50.6(3) . . . . ?
C19 C20 C21 C29 68.4(3) . . . . ?
C19 C20 C21 C22 -169.8(2) . . . . ?
C26 C21 C22 C23 46.9(3) . . . . ?
C29 C21 C22 C23 -73.5(3) . . . . ?
C20 C21 C22 C23 165.7(2) . . . . ?
C26 C21 C22 C30 172.6(2) . . . . ?
C29 C21 C22 C30 52.3(3) . . . . ?
C20 C21 C22 C30 -68.5(3) . . . . ?
C30 C22 C23 C24 170.7(3) . . . . ?
C21 C22 C23 C24 -61.4(3) . . . . ?
C22 C23 C24 C25 41.1(4) . . . . ?
C23 C24 C25 C26 -10.8(4) . . . . ?
C24 C25 C26 C27 177.9(3) . . . . ?
C24 C25 C26 C21 -1.7(4) . . . . ?
C29 C21 C26 C25 105.1(3) . . . . ?
C22 C21 C26 C25 -16.3(3) . . . . ?
C20 C21 C26 C25 -135.6(3) . . . . ?
C29 C21 C26 C27 -74.5(3) . . . . ?
C22 C21 C26 C27 164.0(2) . . . . ?
C20 C21 C26 C27 44.7(3) . . . . ?
C25 C26 C27 C28 131.5(3) . . . . ?
C21 C26 C27 C28 -48.8(3) . . . . ?
C17 C19 C28 C27 174.6(2) . . . . ?
C20 C19 C28 C27 -60.1(3) . . . . ?
C26 C27 C28 C19 54.9(3) . . . . ?
C1 C2 Pd1 C3 124.4(3) . . . . ?
C4 C2 Pd1 C3 -116.9(3) . . . . ?
C3 C2 Pd1 C1 -124.4(3) . . . . ?
C4 C2 Pd1 C1 118.7(3) . . . . ?
C1 C2 Pd1 Cl2 173.41(14) . . . . ?
C3 C2 Pd1 Cl2 49.0(2) . . . . ?
C4 C2 Pd1 Cl2 -67.9(2) . . . . ?
C1 C2 Pd1 Cl1 -53.0(2) . . . . ?
C3 C2 Pd1 Cl1 -177.37(14) . . . . ?
C4 C2 Pd1 Cl1 65.8(2) . . . . ?
C2 C3 Pd1 C1 34.10(17) . . . . ?
C2 C3 Pd1 Cl2 -145.50(16) . . . . ?
C2 C3 Pd1 Cl1 10.1(5) . . . . ?
C2 C1 Pd1 C3 -34.35(17) . . . . ?
C2 C1 Pd1 Cl1 140.81(16) . . . . ?
Pd2 Cl2 Pd1 C2 150.90(10) . . . . ?
Pd2 Cl2 Pd1 C3 -179.70(9) . . . . ?
Pd2 Cl2 Pd1 Cl1 5.12(3) . . . . ?
Pd2 Cl1 Pd1 C2 -153.13(10) . . . . ?
Pd2 Cl1 Pd1 C3 -161.4(4) . . . . ?
Pd2 Cl1 Pd1 C1 176.03(8) . . . . ?
Pd2 Cl1 Pd1 Cl2 -5.12(3) . . . . ?
C16 C17 Pd2 C18 -123.8(3) . . . . ?
C19 C17 Pd2 C18 119.9(3) . . . . ?
C18 C17 Pd2 C16 123.8(3) . . . . ?
C19 C17 Pd2 C16 -116.3(3) . . . . ?
C16 C17 Pd2 Cl2 50.4(2) . . . . ?
C18 C17 Pd2 Cl2 174.18(14) . . . . ?
C19 C17 Pd2 Cl2 -65.9(2) . . . . ?
C16 C17 Pd2 Cl1 -173.30(13) . . . . ?
C18 C17 Pd2 Cl1 -49.5(2) . . . . ?
C19 C17 Pd2 Cl1 70.4(2) . . . . ?
C17 C18 Pd2 C16 -34.50(17) . . . . ?
C17 C18 Pd2 Cl1 143.43(16) . . . . ?
C17 C16 Pd2 C18 34.63(17) . . . . ?
C17 C16 Pd2 Cl2 -145.66(15) . . . . ?
C17 C16 Pd2 Cl1 25.0(5) . . . . ?
Pd1 Cl2 Pd2 C17 142.66(11) . . . . ?
Pd1 Cl2 Pd2 C16 172.92(8) . . . . ?
Pd1 Cl2 Pd2 Cl1 -5.10(3) . . . . ?
Pd1 Cl1 Pd2 C17 -145.71(10) . . . . ?
Pd1 Cl1 Pd2 C16 -165.9(4) . . . . ?
Pd1 Cl1 Pd2 Cl2 5.06(3) . . . . ?
