#------------------------------------------------------------------------------
#$Date: 2017-11-07 03:21:06 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/74/1547490.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_1547490
loop_
_publ_author_name
'Krause, Sarah B.'
'McAtee, Jesse R.'
'Yap, Glenn P. A.'
'Watson, Donald A.'
_publ_section_title
;
 A Bench-Stable, Single-Component Precatalyst for Silyl-Heck Reactions.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              5641
_journal_page_last               5644
_journal_paper_doi               10.1021/acs.orglett.7b02807
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C64 H102 I4 P4 Pd2, 5(C2 H4 Cl2)'
_chemical_formula_sum            'C74 H122 Cl10 I4 P2 Pd2'
_chemical_formula_weight         2148.55
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.214(2)
_cell_angle_beta                 101.847(3)
_cell_angle_gamma                98.259(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8299(15)
_cell_length_b                   14.231(2)
_cell_length_c                   17.386(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.21
_cell_volume                     2281.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.672
_diffrn_reflns_theta_min         1.684
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+3.1387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8602
_reflns_number_total             10598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol7b02807_si_001.cif
_cod_data_source_block           donw052_sq
_cod_depositor_comments
'Adding full bibliography for 1547490--1547491.cif.'
_cod_database_code               1547490
_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   0.467
_shelx_estimated_absorpt_t_max   0.702
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
Pd1 Pd 0.37857(2) 0.86708(2) 0.45921(2) 0.01953(6) Uani 1 1 d . .
I1 I 0.52914(3) 0.99215(2) 0.40405(2) 0.03457(7) Uani 1 1 d . .
I2 I 0.26787(3) 0.75772(2) 0.54187(2) 0.03669(7) Uani 1 1 d . .
P1 P 0.31256(8) 0.74590(5) 0.33960(4) 0.01688(14) Uani 1 1 d . .
C1 C 0.1225(3) 0.6747(2) 0.30198(17) 0.0235(6) Uani 1 1 d . .
C2 C 0.0777(3) 0.6442(3) 0.20884(18) 0.0315(7) Uani 1 1 d . .
H2A H 0.1448 0.6071 0.1881 0.047 Uiso 1 1 calc R U
H2B H 0.0772 0.7028 0.1878 0.047 Uiso 1 1 calc R U
H2C H -0.0175 0.6031 0.1911 0.047 Uiso 1 1 calc R U
C3 C 0.0235(3) 0.7395(3) 0.3324(2) 0.0325(7) Uani 1 1 d . .
H3A H -0.0747 0.7035 0.3125 0.049 Uiso 1 1 calc R U
H3B H 0.0333 0.7989 0.3123 0.049 Uiso 1 1 calc R U
H3C H 0.0485 0.7578 0.3919 0.049 Uiso 1 1 calc R U
C4 C 0.1089(4) 0.5821(2) 0.3340(2) 0.0312(7) Uani 1 1 d . .
H4A H 0.0086 0.5513 0.3221 0.047 Uiso 1 1 calc R U
H4B H 0.1491 0.5998 0.3927 0.047 Uiso 1 1 calc R U
H4C H 0.1603 0.5360 0.3075 0.047 Uiso 1 1 calc R U
C5 C 0.5325(3) 0.6718(2) 0.41682(17) 0.0210(6) Uani 1 1 d . .
H5 H 0.5385 0.7251 0.4615 0.025 Uiso 1 1 calc R U
C6 C 0.6292(3) 0.6084(2) 0.42353(18) 0.0237(6) Uani 1 1 d . .
C7 C 0.6161(3) 0.5313(2) 0.35765(19) 0.0271(7) Uani 1 1 d . .
H7 H 0.6805 0.4877 0.3616 0.033 Uiso 1 1 calc R U
C8 C 0.5122(3) 0.5141(2) 0.28525(18) 0.0253(6) Uani 1 1 d . .
C9 C 0.4192(3) 0.5781(2) 0.28023(17) 0.0229(6) Uani 1 1 d . .
H9 H 0.3480 0.5681 0.2316 0.027 Uiso 1 1 calc R U
C10 C 0.4286(3) 0.6577(2) 0.34596(16) 0.0189(6) Uani 1 1 d . .
C11 C 0.7411(3) 0.6267(3) 0.50372(19) 0.0299(7) Uani 1 1 d . .
C12 C 0.6691(4) 0.6046(4) 0.5689(2) 0.0593(13) Uani 1 1 d . .
H12A H 0.7386 0.6235 0.6214 0.089 Uiso 1 1 calc R U
H12B H 0.6294 0.5343 0.5557 0.089 Uiso 1 1 calc R U
H12C H 0.5928 0.6416 0.5716 0.089 Uiso 1 1 calc R U
C13 C 0.8536(4) 0.5627(3) 0.4961(2) 0.0475(10) Uani 1 1 d . .
H13A H 0.8974 0.5740 0.4522 0.071 Uiso 1 1 calc R U
H13B H 0.8086 0.4934 0.4841 0.071 Uiso 1 1 calc R U
H13C H 0.9265 0.5799 0.5473 0.071 Uiso 1 1 calc R U
C14 C 0.8192(5) 0.7333(3) 0.5279(3) 0.0597(12) Uani 1 1 d . .
H14A H 0.7528 0.7767 0.5390 0.090 Uiso 1 1 calc R U
H14B H 0.8591 0.7478 0.4835 0.090 Uiso 1 1 calc R U
H14C H 0.8958 0.7440 0.5767 0.090 Uiso 1 1 calc R U
C15 C 0.5046(4) 0.4265(2) 0.2150(2) 0.0335(8) Uani 1 1 d . .
C16 C 0.4789(6) 0.3318(3) 0.2424(3) 0.0572(12) Uani 1 1 d . .
H16A H 0.5552 0.3341 0.2893 0.086 Uiso 1 1 calc R U
H16B H 0.4770 0.2758 0.1979 0.086 Uiso 1 1 calc R U
H16C H 0.3879 0.3245 0.2574 0.086 Uiso 1 1 calc R U
C17 C 0.6449(5) 0.4364(3) 0.1887(3) 0.0557(11) Uani 1 1 d . .
H17A H 0.6624 0.4980 0.1724 0.084 Uiso 1 1 calc R U
H17B H 0.6391 0.3812 0.1427 0.084 Uiso 1 1 calc R U
H17C H 0.7226 0.4362 0.2341 0.084 Uiso 1 1 calc R U
C18 C 0.3856(5) 0.4205(3) 0.1410(2) 0.0599(13) Uani 1 1 d . .
H18A H 0.2944 0.4135 0.1559 0.090 Uiso 1 1 calc R U
H18B H 0.3845 0.3637 0.0975 0.090 Uiso 1 1 calc R U
H18C H 0.4014 0.4804 0.1221 0.090 Uiso 1 1 calc R U
C19 C 0.4549(3) 0.7756(2) 0.21951(16) 0.0206(6) Uani 1 1 d . .
H19 H 0.5083 0.7297 0.2360 0.025 Uiso 1 1 calc R U
C20 C 0.4864(3) 0.8190(2) 0.15862(17) 0.0224(6) Uani 1 1 d . .
C21 C 0.4073(3) 0.8873(2) 0.13662(18) 0.0244(6) Uani 1 1 d . .
H21 H 0.4273 0.9171 0.0952 0.029 Uiso 1 1 calc R U
C22 C 0.2997(3) 0.9133(2) 0.17337(17) 0.0225(6) Uani 1 1 d . .
C23 C 0.2718(3) 0.8682(2) 0.23381(17) 0.0210(6) Uani 1 1 d . .
H23 H 0.2001 0.8854 0.2602 0.025 Uiso 1 1 calc R U
C24 C 0.3471(3) 0.7984(2) 0.25630(15) 0.0174(5) Uani 1 1 d . .
C25 C 0.6087(4) 0.7917(3) 0.1214(2) 0.0315(7) Uani 1 1 d . .
C26 C 0.7461(4) 0.8249(4) 0.1890(3) 0.0673(14) Uani 1 1 d . .
H26A H 0.7365 0.7936 0.2332 0.101 Uiso 1 1 calc R U
H26B H 0.7642 0.8963 0.2097 0.101 Uiso 1 1 calc R U
H26C H 0.8253 0.8059 0.1672 0.101 Uiso 1 1 calc R U
C27 C 0.5864(6) 0.6810(3) 0.0897(3) 0.0650(14) Uani 1 1 d . .
H27A H 0.4948 0.6571 0.0501 0.097 Uiso 1 1 calc R U
H27B H 0.5877 0.6499 0.1350 0.097 Uiso 1 1 calc R U
H27C H 0.6625 0.6648 0.0637 0.097 Uiso 1 1 calc R U
C28 C 0.6274(5) 0.8396(4) 0.0534(3) 0.0606(13) Uani 1 1 d . .
H28A H 0.7088 0.8213 0.0337 0.091 Uiso 1 1 calc R U
H28B H 0.6438 0.9110 0.0736 0.091 Uiso 1 1 calc R U
H28C H 0.5417 0.8175 0.0089 0.091 Uiso 1 1 calc R U
C29 C 0.2195(4) 0.9933(2) 0.1534(2) 0.0311(7) Uani 1 1 d . .
C30 C 0.2447(5) 1.0211(4) 0.0762(3) 0.0599(13) Uani 1 1 d . .
H30A H 0.3454 1.0485 0.0845 0.090 Uiso 1 1 calc R U
H30B H 0.1883 1.0700 0.0641 0.090 Uiso 1 1 calc R U
H30C H 0.2164 0.9625 0.0308 0.090 Uiso 1 1 calc R U
C31 C 0.0597(4) 0.9596(3) 0.1412(2) 0.0439(9) Uani 1 1 d . .
H31A H 0.0262 0.8990 0.0978 0.066 Uiso 1 1 calc R U
H31B H 0.0103 1.0106 0.1262 0.066 Uiso 1 1 calc R U
H31C H 0.0403 0.9475 0.1917 0.066 Uiso 1 1 calc R U
C32 C 0.2708(5) 1.0842(3) 0.2255(3) 0.0529(11) Uani 1 1 d . .
H32A H 0.2511 1.0672 0.2744 0.079 Uiso 1 1 calc R U
H32B H 0.2209 1.1364 0.2139 0.079 Uiso 1 1 calc R U
H32C H 0.3730 1.1070 0.2342 0.079 Uiso 1 1 calc R U
Cl1 Cl 0.33036(14) 0.86527(10) 0.87610(7) 0.0679(3) Uani 1 1 d . .
C33 C 0.2783(6) 0.8661(4) 0.7725(3) 0.0615(12) Uani 1 1 d . .
H33A H 0.3022 0.9341 0.7672 0.074 Uiso 1 1 calc R U
H33B H 0.3324 0.8257 0.7414 0.074 Uiso 1 1 calc R U
C34 C 0.1243(5) 0.8278(4) 0.7373(3) 0.0676(14) Uani 1 1 d . .
H34A H 0.0975 0.8415 0.6832 0.081 Uiso 1 1 calc R U
H34B H 0.0704 0.8627 0.7724 0.081 Uiso 1 1 calc R U
Cl2 Cl 0.07739(17) 0.70099(12) 0.72725(9) 0.0900(5) 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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'
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
P1 Pd1 I2 94.27(2) .
P1 Pd1 I1 95.38(2) .
I2 Pd1 I1 168.257(12) .
P1 Pd1 I1 176.48(2) 2_676
I2 Pd1 I1 87.806(15) 2_676
I1 Pd1 I1 82.241(14) 2_676
Pd1 I1 Pd1 97.759(14) 2_676
C10 P1 C24 104.64(13) .
C10 P1 C1 107.76(13) .
C24 P1 C1 105.16(13) .
C10 P1 Pd1 108.76(9) .
C24 P1 Pd1 109.48(9) .
C1 P1 Pd1 119.97(10) .
C3 C1 C4 109.8(3) .
C3 C1 C2 108.4(3) .
C4 C1 C2 108.7(3) .
C3 C1 P1 109.2(2) .
C4 C1 P1 109.6(2) .
C2 C1 P1 111.1(2) .
C1 C2 H2A 109.5 .
C1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
C1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C1 C3 H3A 109.5 .
C1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C1 C4 H4A 109.5 .
C1 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C1 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C10 C5 C6 121.0(3) .
C10 C5 H5 119.5 .
C6 C5 H5 119.5 .
C7 C6 C5 117.7(3) .
C7 C6 C11 123.4(3) .
C5 C6 C11 118.8(3) .
C6 C7 C8 123.1(3) .
C6 C7 H7 118.5 .
C8 C7 H7 118.5 .
C9 C8 C7 117.9(3) .
C9 C8 C15 122.3(3) .
C7 C8 C15 119.8(3) .
C8 C9 C10 121.0(3) .
C8 C9 H9 119.5 .
C10 C9 H9 119.5 .
C5 C10 C9 119.3(3) .
C5 C10 P1 118.7(2) .
C9 C10 P1 121.9(2) .
C12 C11 C14 110.4(4) .
C12 C11 C6 109.4(3) .
C14 C11 C6 109.2(3) .
C12 C11 C13 108.9(3) .
C14 C11 C13 106.8(3) .
C6 C11 C13 112.0(3) .
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 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C14 H14A 109.5 .
C11 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C11 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C16 C15 C18 108.5(4) .
C16 C15 C8 109.4(3) .
C18 C15 C8 112.1(3) .
C16 C15 C17 109.6(3) .
C18 C15 C17 107.7(3) .
C8 C15 C17 109.5(3) .
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 .
C24 C19 C20 121.3(3) .
C24 C19 H19 119.3 .
C20 C19 H19 119.3 .
C21 C20 C19 117.9(3) .
C21 C20 C25 123.5(3) .
C19 C20 C25 118.6(3) .
C20 C21 C22 122.4(3) .
C20 C21 H21 118.8 .
C22 C21 H21 118.8 .
C23 C22 C21 117.8(3) .
C23 C22 C29 119.6(3) .
C21 C22 C29 122.5(3) .
C22 C23 C24 121.3(3) .
C22 C23 H23 119.3 .
C24 C23 H23 119.3 .
C19 C24 C23 119.3(2) .
C19 C24 P1 121.0(2) .
C23 C24 P1 119.6(2) .
C28 C25 C27 108.9(3) .
C28 C25 C26 108.4(3) .
C27 C25 C26 107.8(4) .
C28 C25 C20 113.5(3) .
C27 C25 C20 110.3(3) .
C26 C25 C20 107.9(3) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C25 C28 H28A 109.5 .
C25 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C25 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C31 C29 C22 110.9(3) .
C31 C29 C30 108.1(3) .
C22 C29 C30 111.9(3) .
C31 C29 C32 108.3(3) .
C22 C29 C32 108.1(3) .
C30 C29 C32 109.4(3) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C29 C32 H32A 109.5 .
C29 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C29 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 C33 Cl1 112.4(4) .
C34 C33 H33A 109.1 .
Cl1 C33 H33A 109.1 .
C34 C33 H33B 109.1 .
Cl1 C33 H33B 109.1 .
H33A C33 H33B 107.8 .
C33 C34 Cl2 112.3(3) .
C33 C34 H34A 109.1 .
Cl2 C34 H34A 109.1 .
C33 C34 H34B 109.1 .
Cl2 C34 H34B 109.1 .
H34A C34 H34B 107.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3080(8) .
Pd1 I2 2.6025(4) .
Pd1 I1 2.6128(4) .
Pd1 I1 2.6581(4) 2_676
I1 Pd1 2.6580(4) 2_676
P1 C10 1.819(3) .
P1 C24 1.832(3) .
P1 C1 1.902(3) .
C1 C3 1.530(4) .
C1 C4 1.534(4) .
C1 C2 1.536(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C10 1.386(4) .
C5 C6 1.406(4) .
C5 H5 0.9500 .
C6 C7 1.378(4) .
C6 C11 1.535(4) .
C7 C8 1.399(4) .
C7 H7 0.9500 .
C8 C9 1.383(4) .
C8 C15 1.531(4) .
C9 C10 1.406(4) .
C9 H9 0.9500 .
C11 C12 1.516(5) .
C11 C14 1.527(5) .
C11 C13 1.540(5) .
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 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.527(5) .
C15 C18 1.529(5) .
C15 C17 1.536(5) .
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 C24 1.387(4) .
C19 C20 1.398(4) .
C19 H19 0.9500 .
C20 C21 1.395(4) .
C20 C25 1.537(4) .
C21 C22 1.398(4) .
C21 H21 0.9500 .
C22 C23 1.394(4) .
C22 C29 1.533(4) .
C23 C24 1.395(4) .
C23 H23 0.9500 .
C25 C28 1.513(5) .
C25 C27 1.523(5) .
C25 C26 1.535(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C31 1.532(5) .
C29 C30 1.533(5) .
C29 C32 1.539(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
Cl1 C33 1.772(4) .
C33 C34 1.485(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 Cl2 1.760(5) .
C34 H34A 0.9900 .
C34 H34B 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
C10 C5 C6 C7 -0.7(4)
C10 C5 C6 C11 -179.3(3)
C5 C6 C7 C8 0.3(5)
C11 C6 C7 C8 178.8(3)
C6 C7 C8 C9 0.2(5)
C6 C7 C8 C15 -179.9(3)
C7 C8 C9 C10 -0.3(4)
C15 C8 C9 C10 179.8(3)
C6 C5 C10 C9 0.6(4)
C6 C5 C10 P1 -177.0(2)
C8 C9 C10 C5 -0.1(4)
C8 C9 C10 P1 177.4(2)
C24 P1 C10 C5 118.0(2)
C1 P1 C10 C5 -130.4(2)
Pd1 P1 C10 C5 1.1(2)
C24 P1 C10 C9 -59.5(3)
C1 P1 C10 C9 52.1(3)
Pd1 P1 C10 C9 -176.4(2)
C7 C6 C11 C12 -109.3(4)
C5 C6 C11 C12 69.2(4)
C7 C6 C11 C14 129.6(4)
C5 C6 C11 C14 -51.9(4)
C7 C6 C11 C13 11.5(4)
C5 C6 C11 C13 -170.0(3)
C9 C8 C15 C16 -119.9(4)
C7 C8 C15 C16 60.2(4)
C9 C8 C15 C18 0.5(5)
C7 C8 C15 C18 -179.4(3)
C9 C8 C15 C17 120.0(4)
C7 C8 C15 C17 -60.0(4)
C24 C19 C20 C21 0.9(4)
C24 C19 C20 C25 179.0(3)
C19 C20 C21 C22 0.3(5)
C25 C20 C21 C22 -177.7(3)
C20 C21 C22 C23 -0.3(5)
C20 C21 C22 C29 175.8(3)
C21 C22 C23 C24 -0.9(4)
C29 C22 C23 C24 -177.1(3)
C20 C19 C24 C23 -2.0(4)
C20 C19 C24 P1 -176.9(2)
C22 C23 C24 C19 2.0(4)
C22 C23 C24 P1 176.9(2)
C10 P1 C24 C19 -6.7(3)
C1 P1 C24 C19 -120.1(2)
Pd1 P1 C24 C19 109.8(2)
C10 P1 C24 C23 178.6(2)
C1 P1 C24 C23 65.1(3)
Pd1 P1 C24 C23 -65.0(2)
C21 C20 C25 C28 -4.9(5)
C19 C20 C25 C28 177.1(3)
C21 C20 C25 C27 -127.4(4)
C19 C20 C25 C27 54.7(4)
C21 C20 C25 C26 115.2(4)
C19 C20 C25 C26 -62.8(4)
C23 C22 C29 C31 -49.2(4)
C21 C22 C29 C31 134.8(3)
C23 C22 C29 C30 -169.9(3)
C21 C22 C29 C30 14.1(5)
C23 C22 C29 C32 69.4(4)
C21 C22 C29 C32 -106.6(4)
Cl1 C33 C34 Cl2 -69.5(4)
