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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101773.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_4101773
loop_
_publ_author_name
'Brad P. Carrow'
'John. F. Hartwig'
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
 Ligandless, Anionic, Arylpalladium Halide Intermediates in the Heck
 Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              79
_journal_page_last               81
_journal_paper_doi               10.1021/ja909306f
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C12 H28 P), C12 H10 Br4 Pd2 '
_chemical_formula_sum            'C36 H66 Br4 P2 Pd2'
_chemical_formula_weight         1093.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2007-10-16   text and data added, srw 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.754(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.527(2)
_cell_length_b                   19.163(4)
_cell_length_c                   12.549(3)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.52
_cell_volume                     2142.4(8)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4 (Bruker, 2005 & 2007) 
;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  g19was
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22094
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  406
_diffrn_standards_number         166
_exptl_absorpt_coefficient_mu    4.667
_exptl_absorpt_correction_T_max  0.7709
_exptl_absorpt_correction_T_min  0.3889
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1088
_exptl_crystal_id                g19was
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 0 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack (1983),  3793 Friedels'
_refine_ls_abs_structure_Flack   0.437(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0330
_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)+(0.0296P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                6144
_reflns_number_total             7855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909306f_si_003.cif
_cod_data_source_block           g19was2
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4101773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.8565(6) 0.8196(3) 0.3334(5) 0.0260(14) Uani 1 1 d . . .
C2 C 0.9791(7) 0.8416(4) 0.4143(6) 0.0382(17) Uani 1 1 d . . .
H2 H 1.0247 0.8138 0.4802 0.046 Uiso 1 1 calc R . .
C3 C 1.0424(7) 0.9057(4) 0.4035(5) 0.0375(16) Uani 1 1 d . . .
H3 H 1.1332 0.9206 0.4605 0.045 Uiso 1 1 calc R . .
C4 C 0.9725(7) 0.9476(4) 0.3095(6) 0.0454(18) Uani 1 1 d . . .
H4 H 1.0138 0.9916 0.3017 0.054 Uiso 1 1 calc R . .
C5 C 0.8419(7) 0.9241(4) 0.2276(6) 0.0413(18) Uani 1 1 d . . .
H5 H 0.7925 0.9521 0.1626 0.050 Uiso 1 1 calc R . .
C6 C 0.7822(7) 0.8597(4) 0.2399(5) 0.0367(16) Uani 1 1 d . . .
H6 H 0.6911 0.8438 0.1844 0.044 Uiso 1 1 calc R . .
C7 C 0.6668(6) 0.4662(3) 0.1790(5) 0.0307(15) Uani 1 1 d . . .
C8 C 0.5402(6) 0.4414(4) 0.0945(5) 0.0373(17) Uani 1 1 d . . .
H8 H 0.4915 0.4686 0.0284 0.045 Uiso 1 1 calc R . .
C9 C 0.4837(7) 0.3749(4) 0.1072(6) 0.0427(18) Uani 1 1 d . . .
H9 H 0.3983 0.3567 0.0485 0.051 Uiso 1 1 calc R . .
C10 C 0.5518(8) 0.3369(4) 0.2036(6) 0.0442(18) Uani 1 1 d . . .
H10 H 0.5127 0.2927 0.2130 0.053 Uiso 1 1 calc R . .
C11 C 0.6766(7) 0.3628(4) 0.2868(6) 0.0451(19) Uani 1 1 d . . .
H11 H 0.7252 0.3360 0.3534 0.054 Uiso 1 1 calc R . .
C12 C 0.7332(7) 0.4284(4) 0.2746(6) 0.0384(16) Uani 1 1 d . . .
H12 H 0.8185 0.4465 0.3336 0.046 Uiso 1 1 calc R . .
C13 C 0.3472(7) 0.4760(3) 0.4385(5) 0.0427(16) Uani 1 1 d . . .
C14 C 0.4812(8) 0.4244(4) 0.4819(7) 0.060(2) Uani 1 1 d . . .
H14A H 0.4509 0.3789 0.4454 0.089 Uiso 1 1 calc R . .
H14B H 0.5116 0.4192 0.5647 0.089 Uiso 1 1 calc R . .
H14C H 0.5657 0.4425 0.4630 0.089 Uiso 1 1 calc R . .
C15 C 0.3107(8) 0.4848(4) 0.3101(5) 0.051(2) Uani 1 1 d . . .
H15A H 0.3027 0.4387 0.2745 0.076 Uiso 1 1 calc R . .
H15B H 0.3907 0.5115 0.2970 0.076 Uiso 1 1 calc R . .
H15C H 0.2152 0.5097 0.2767 0.076 Uiso 1 1 calc R . .
C16 C 0.2122(7) 0.4441(4) 0.4634(6) 0.0504(18) Uani 1 1 d . . .
H16A H 0.1976 0.3956 0.4369 0.076 Uiso 1 1 calc R . .
H16B H 0.1214 0.4711 0.4234 0.076 Uiso 1 1 calc R . .
H16C H 0.2325 0.4455 0.5456 0.076 Uiso 1 1 calc R . .
C17 C 0.5236(6) 0.5591(3) 0.6616(5) 0.0344(13) Uani 1 1 d . . .
C18 C 0.5415(7) 0.6318(3) 0.7175(5) 0.0455(16) Uani 1 1 d . . .
H18A H 0.6105 0.6288 0.7967 0.068 Uiso 1 1 calc R . .
H18B H 0.4434 0.6485 0.7158 0.068 Uiso 1 1 calc R . .
H18C H 0.5818 0.6645 0.6755 0.068 Uiso 1 1 calc R . .
C19 C 0.6835(6) 0.5370(4) 0.6669(5) 0.0482(19) Uani 1 1 d . . .
H19A H 0.7532 0.5391 0.7459 0.072 Uiso 1 1 calc R . .
H19B H 0.7176 0.5687 0.6198 0.072 Uiso 1 1 calc R . .
H19C H 0.6800 0.4892 0.6381 0.072 Uiso 1 1 calc R . .
C20 C 0.4627(7) 0.5083(4) 0.7307(5) 0.0468(17) Uani 1 1 d . . .
H20A H 0.5238 0.5120 0.8119 0.070 Uiso 1 1 calc R . .
H20B H 0.4673 0.4604 0.7048 0.070 Uiso 1 1 calc R . .
H20C H 0.3583 0.5202 0.7193 0.070 Uiso 1 1 calc R . .
C21 C 0.2375(7) 0.6252(4) 0.4824(6) 0.0460(18) Uani 1 1 d . . .
C22 C 0.2997(8) 0.6994(4) 0.4962(6) 0.058(2) Uani 1 1 d . . .
H22A H 0.2173 0.7324 0.4624 0.087 Uiso 1 1 calc R . .
H22B H 0.3724 0.7035 0.4575 0.087 Uiso 1 1 calc R . .
H22C H 0.3492 0.7099 0.5773 0.087 Uiso 1 1 calc R . .
C23 C 0.1480(7) 0.6110(4) 0.5619(6) 0.061(2) Uani 1 1 d . . .
H23A H 0.0643 0.6440 0.5445 0.091 Uiso 1 1 calc R . .
H23B H 0.2143 0.6169 0.6415 0.091 Uiso 1 1 calc R . .
H23C H 0.1089 0.5632 0.5502 0.091 Uiso 1 1 calc R . .
C24 C 0.1288(7) 0.6166(4) 0.3582(6) 0.066(2) Uani 1 1 d . . .
H24A H 0.0518 0.6530 0.3405 0.099 Uiso 1 1 calc R . .
H24B H 0.0809 0.5706 0.3489 0.099 Uiso 1 1 calc R . .
H24C H 0.1849 0.6207 0.3064 0.099 Uiso 1 1 calc R . .
C25 C 1.2618(6) 0.7805(3) 0.1420(5) 0.0356(15) Uani 1 1 d . . .
C26 C 1.3386(7) 0.8367(4) 0.0967(5) 0.0455(17) Uani 1 1 d . . .
H26A H 1.4152 0.8599 0.1606 0.068 Uiso 1 1 calc R . .
H26B H 1.2640 0.8710 0.0532 0.068 Uiso 1 1 calc R . .
H26C H 1.3860 0.8153 0.0470 0.068 Uiso 1 1 calc R . .
C27 C 1.3828(6) 0.7297(4) 0.2153(5) 0.0477(17) Uani 1 1 d . . .
H27A H 1.4509 0.7543 0.2821 0.072 Uiso 1 1 calc R . .
H27B H 1.4400 0.7113 0.1702 0.072 Uiso 1 1 calc R . .
H27C H 1.3346 0.6910 0.2404 0.072 Uiso 1 1 calc R . .
C28 C 1.1844(7) 0.8116(4) 0.2203(5) 0.050(2) Uani 1 1 d . . .
H28A H 1.2607 0.8264 0.2923 0.075 Uiso 1 1 calc R . .
H28B H 1.1196 0.7762 0.2355 0.075 Uiso 1 1 calc R . .
H28C H 1.1235 0.8519 0.1828 0.075 Uiso 1 1 calc R . .
C29 C 0.9835(6) 0.7916(3) -0.0827(5) 0.0367(15) Uani 1 1 d . . .
C30 C 0.8372(6) 0.7505(4) -0.1442(5) 0.054(2) Uani 1 1 d . . .
H30A H 0.7628 0.7816 -0.1966 0.081 Uiso 1 1 calc R . .
H30B H 0.7976 0.7319 -0.0877 0.081 Uiso 1 1 calc R . .
H30C H 0.8586 0.7118 -0.1872 0.081 Uiso 1 1 calc R . .
C31 C 0.9435(7) 0.8545(4) -0.0220(6) 0.0491(18) Uani 1 1 d . . .
H31A H 0.8637 0.8819 -0.0773 0.074 Uiso 1 1 calc R . .
H31B H 1.0326 0.8839 0.0115 0.074 Uiso 1 1 calc R . .
H31C H 0.9090 0.8378 0.0383 0.074 Uiso 1 1 calc R . .
C32 C 1.0496(7) 0.8190(4) -0.1696(5) 0.0493(18) Uani 1 1 d . . .
H32A H 0.9801 0.8527 -0.2202 0.074 Uiso 1 1 calc R . .
H32B H 1.0649 0.7800 -0.2148 0.074 Uiso 1 1 calc R . .
H32C H 1.1459 0.8418 -0.1295 0.074 Uiso 1 1 calc R . .
C33 C 1.1977(7) 0.6601(3) -0.0394(6) 0.0411(16) Uani 1 1 d . . .
C34 C 1.2407(8) 0.5988(4) 0.0472(6) 0.0552(19) Uani 1 1 d . . .
H34A H 1.2656 0.5576 0.0111 0.083 Uiso 1 1 calc R . .
H34B H 1.1558 0.5880 0.0713 0.083 Uiso 1 1 calc R . .
H34C H 1.3277 0.6121 0.1138 0.083 Uiso 1 1 calc R . .
C35 C 1.3319(7) 0.6826(4) -0.0687(6) 0.054(2) Uani 1 1 d . . .
H35A H 1.3703 0.6426 -0.0987 0.080 Uiso 1 1 calc R . .
H35B H 1.4106 0.7002 -0.0001 0.080 Uiso 1 1 calc R . .
H35C H 1.3017 0.7195 -0.1264 0.080 Uiso 1 1 calc R . .
C36 C 1.0753(8) 0.6302(4) -0.1469(6) 0.060(2) Uani 1 1 d . . .
H36A H 1.1155 0.5897 -0.1744 0.090 Uiso 1 1 calc R . .
H36B H 1.0447 0.6660 -0.2064 0.090 Uiso 1 1 calc R . .
H36C H 0.9883 0.6158 -0.1279 0.090 Uiso 1 1 calc R . .
Br1 Br 0.78033(7) 0.69768(3) 0.14829(5) 0.03480(16) Uani 1 1 d . . .
Br2 Br 0.67898(7) 0.59509(3) 0.33868(5) 0.04098(18) Uani 1 1 d . . .
Br3 Br 0.76637(8) 0.74200(4) 0.53025(5) 0.0513(2) Uani 1 1 d . . .
Br4 Br 0.81875(8) 0.53116(4) 0.01242(5) 0.04684(18) Uani 1 1 d . . .
P1 P 0.39791(15) 0.56277(9) 0.50905(13) 0.0292(4) Uani 1 1 d . . .
H1 H 0.468(6) 0.598(3) 0.458(4) 0.044 Uiso 1 1 d . . .
P2 P 1.11824(16) 0.73207(9) 0.02289(13) 0.0299(4) Uani 1 1 d . . .
H2A H 1.041(6) 0.702(3) 0.072(4) 0.045 Uiso 1 1 d . . .
Pd1 Pd 0.77625(5) 0.72239(2) 0.34090(4) 0.02905(12) Uani 1 1 d . . .
Pd2 Pd 0.73113(5) 0.56429(2) 0.16597(4) 0.02935(12) 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0350
0.00 1.00 0.00 0.0350
0.00 -1.00 -1.00 0.0500
0.00 1.00 1.00 0.0500
1.00 0.00 1.00 0.0600
-1.00 0.00 -1.00 0.0600
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 C6 121.9(6) . . ?
C2 C1 Pd1 120.3(5) . . ?
C6 C1 Pd1 117.8(5) . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C12 C7 C8 120.3(6) . . ?
C12 C7 Pd2 121.0(5) . . ?
C8 C7 Pd2 118.1(5) . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.7(7) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.1(6) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C15 C13 C16 111.0(5) . . ?
C15 C13 C14 106.9(6) . . ?
C16 C13 C14 108.4(6) . . ?
C15 C13 P1 109.0(5) . . ?
C16 C13 P1 110.5(4) . . ?
C14 C13 P1 111.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 108.5(5) . . ?
C18 C17 C19 106.1(5) . . ?
C20 C17 C19 111.1(5) . . ?
C18 C17 P1 111.1(4) . . ?
C20 C17 P1 111.5(4) . . ?
C19 C17 P1 108.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 107.9(6) . . ?
C22 C21 C23 111.7(6) . . ?
C24 C21 C23 107.9(6) . . ?
C22 C21 P1 108.3(4) . . ?
C24 C21 P1 108.9(5) . . ?
C23 C21 P1 111.9(5) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 108.3(5) . . ?
C26 C25 C28 111.6(5) . . ?
C27 C25 C28 106.8(5) . . ?
C26 C25 P2 111.4(4) . . ?
C27 C25 P2 110.0(4) . . ?
C28 C25 P2 108.7(4) . . ?
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 . . ?
C32 C29 C31 108.6(5) . . ?
C32 C29 C30 110.1(5) . . ?
C31 C29 C30 107.9(5) . . ?
C32 C29 P2 111.2(4) . . ?
C31 C29 P2 110.7(4) . . ?
C30 C29 P2 108.2(4) . . ?
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 . . ?
C35 C33 C36 109.5(5) . . ?
C35 C33 C34 110.4(6) . . ?
C36 C33 C34 105.0(5) . . ?
C35 C33 P2 113.2(5) . . ?
C36 C33 P2 110.3(5) . . ?
C34 C33 P2 108.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Pd1 Br1 Pd2 92.22(3) . . ?
Pd2 Br2 Pd1 92.98(3) . . ?
C13 P1 C17 114.7(3) . . ?
C13 P1 C21 115.2(3) . . ?
C17 P1 C21 113.2(3) . . ?
C13 P1 H1 109(2) . . ?
C17 P1 H1 106(2) . . ?
C21 P1 H1 96(2) . . ?
C29 P2 C33 115.5(3) . . ?
C29 P2 C25 112.7(3) . . ?
C33 P2 C25 114.1(3) . . ?
C29 P2 H2A 105(2) . . ?
C33 P2 H2A 105(3) . . ?
C25 P2 H2A 103(2) . . ?
C1 Pd1 Br3 92.82(16) . . ?
C1 Pd1 Br1 89.63(16) . . ?
Br3 Pd1 Br1 177.52(3) . . ?
C1 Pd1 Br2 175.98(16) . . ?
Br3 Pd1 Br2 91.05(3) . . ?
Br1 Pd1 Br2 86.51(3) . . ?
C7 Pd2 Br4 91.19(16) . . ?
C7 Pd2 Br2 89.42(16) . . ?
Br4 Pd2 Br2 172.03(3) . . ?
C7 Pd2 Br1 172.46(16) . . ?
Br4 Pd2 Br1 93.75(3) . . ?
Br2 Pd2 Br1 86.48(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 1.316(8) . ?
C1 C6 1.371(8) . ?
C1 Pd1 2.029(6) . ?
C2 C3 1.395(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.351(9) . ?
C7 C8 1.378(8) . ?
C7 Pd2 2.001(6) . ?
C8 C9 1.414(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.532(8) . ?
C13 C16 1.552(8) . ?
C13 C14 1.553(9) . ?
C13 P1 1.864(6) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.542(8) . ?
C17 C20 1.548(8) . ?
C17 C19 1.560(8) . ?
C17 P1 1.865(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(10) . ?
C21 C24 1.544(9) . ?
C21 C23 1.549(9) . ?
C21 P1 1.875(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(8) . ?
C25 C27 1.541(8) . ?
C25 C28 1.542(8) . ?
C25 P2 1.876(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 C32 1.533(8) . ?
C29 C31 1.544(8) . ?
C29 C30 1.548(8) . ?
C29 P2 1.871(6) . ?
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 . ?
C33 C35 1.513(9) . ?
C33 C36 1.547(9) . ?
C33 C34 1.554(9) . ?
C33 P2 1.872(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Br1 Pd1 2.4768(9) . ?
Br1 Pd2 2.6223(10) . ?
Br2 Pd2 2.4608(9) . ?
Br2 Pd1 2.6060(10) . ?
Br3 Pd1 2.4401(9) . ?
Br4 Pd2 2.4398(9) . ?
P1 H1 1.27(6) . ?
P2 H2A 1.25(6) . ?
