#------------------------------------------------------------------------------
#$Date: 2017-10-07 05:08:52 +0300 (Sat, 07 Oct 2017) $
#$Revision: 201843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/76/1547633.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_1547633
loop_
_publ_author_name
'Skrydstrup, Troels'
'Kristensen, Steffan Kvist'
'Eikeland, Espen'
'Taarning, Esben'
'Lindhardt, Anders T.'
_publ_section_title
;
 Ex situ generation of stoichiometric HCN and its application in the
 Pd-catalysed cyanation of aryl bromides: Evidence for a transmetallation
 step between two oxidative addition Pd-complexes
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03912C
_journal_year                    2017
_chemical_formula_moiety         '2(C12 H27.5 Br0.5 P Pd0.5)'
_chemical_formula_sum            'C24 H55 Br P2 Pd'
_chemical_formula_weight         591.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.366(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7069(4)
_cell_length_b                   34.9448(9)
_cell_length_c                   14.1937(6)
_cell_measurement_reflns_used    17661
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.3410
_cell_measurement_theta_min      2.9200
_cell_volume                     5646.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 109.00   1.00   60.00    --   19.09 178.00-150.00   74
  2  ω    -15.00  98.00   1.00   60.00    --   19.09  77.00-120.00  113
  3  ω     -7.00  95.00   1.00   60.00    --   19.09  38.00   0.00  102
  4  ω     35.00 109.00   1.00   60.00    --   19.09 178.00 120.00   74
  5  ω    -15.00  35.00   1.00   60.00    --   19.09  77.00  90.00   50
  6  ω    -46.00  37.00   1.00   60.00    --  -20.03  38.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0462941000
_diffrn_orient_matrix_UB_12      -0.0094832000
_diffrn_orient_matrix_UB_13      0.0423333000
_diffrn_orient_matrix_UB_21      -0.0251304000
_diffrn_orient_matrix_UB_22      0.0052709000
_diffrn_orient_matrix_UB_23      0.0338674000
_diffrn_orient_matrix_UB_31      -0.0332712000
_diffrn_orient_matrix_UB_32      -0.0171622000
_diffrn_orient_matrix_UB_33      -0.0130197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.331
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+3.8394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7330
_reflns_number_total             8624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc03912c2.cif
_cod_data_source_block           36
_cod_original_cell_volume        5647.0(4)
_cod_database_code               1547633
_chemical_oxdiff_formula         'Pd P2 Br H15 C8'
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C15(H15A,H15B,H15C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C10(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C19(H19A,
 H19B,H19C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C22(H22A,
 H22B,H22C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.693
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Pd2 Pd 0.5000 0.31350(2) 0.2500 0.00893(4) Uani 1 2 d S T P
Pd1 Pd 1.0000 0.44016(2) 0.7500 0.00937(4) Uani 1 2 d S T P
Br2 Br 0.5000 0.38731(2) 0.2500 0.01416(5) Uani 1 2 d S T P
Br1 Br 1.0000 0.36677(2) 0.7500 0.02021(6) Uani 1 2 d S T P
P2 P 0.32931(4) 0.30034(2) 0.27335(3) 0.00919(7) Uani 1 1 d . . .
P1 P 0.80674(4) 0.45235(2) 0.72820(3) 0.00934(7) Uani 1 1 d . . .
C21 C 0.30137(15) 0.24611(4) 0.27053(13) 0.0138(3) Uani 1 1 d . . .
C1 C 0.78571(14) 0.50599(4) 0.74719(13) 0.0143(3) Uani 1 1 d . . .
C9 C 0.68764(14) 0.43822(4) 0.59344(12) 0.0123(3) Uani 1 1 d . . .
C18 C 0.21929(16) 0.31821(5) 0.05940(13) 0.0183(3) Uani 1 1 d . . .
H18A H 0.2922 0.3302 0.0718 0.027 Uiso 1 1 calc GR . .
H18B H 0.1563 0.3300 0.0001 0.027 Uiso 1 1 calc GR . .
H18C H 0.2228 0.2915 0.0453 0.027 Uiso 1 1 calc GR . .
C23 C 0.41478(16) 0.22480(5) 0.34489(14) 0.0197(4) Uani 1 1 d . . .
H23A H 0.4753 0.2297 0.3235 0.029 Uiso 1 1 calc GR . .
H23B H 0.3995 0.1978 0.3418 0.029 Uiso 1 1 calc GR . .
H23C H 0.4398 0.2337 0.4156 0.029 Uiso 1 1 calc GR . .
C17 C 0.19752(14) 0.32282(4) 0.15765(12) 0.0125(3) Uani 1 1 d . . .
C12 C 0.72048(16) 0.39971(5) 0.56093(13) 0.0183(3) Uani 1 1 d . . .
H12A H 0.7970 0.4016 0.5632 0.027 Uiso 1 1 calc GR . .
H12B H 0.6638 0.3934 0.4908 0.027 Uiso 1 1 calc GR . .
H12C H 0.7212 0.3801 0.6085 0.027 Uiso 1 1 calc GR . .
C24 C 0.26970(16) 0.23064(5) 0.15971(13) 0.0180(3) Uani 1 1 d . . .
H24A H 0.1920 0.2389 0.1122 0.027 Uiso 1 1 calc GR . .
H24B H 0.2725 0.2032 0.1616 0.027 Uiso 1 1 calc GR . .
H24C H 0.3249 0.2402 0.1362 0.027 Uiso 1 1 calc GR . .
C5 C 0.78263(15) 0.42436(4) 0.83379(12) 0.0135(3) Uani 1 1 d . . .
C15 C 0.38848(16) 0.35947(5) 0.42403(13) 0.0191(3) Uani 1 1 d . . .
H15A H 0.4660 0.3584 0.4283 0.029 Uiso 1 1 calc GR . .
H15B H 0.3929 0.3687 0.4894 0.029 Uiso 1 1 calc GR . .
H15C H 0.3405 0.3764 0.3682 0.029 Uiso 1 1 calc GR . .
C3 C 0.82460(16) 0.53178(5) 0.67944(14) 0.0207(4) Uani 1 1 d . . .
H3A H 0.8987 0.5230 0.6850 0.031 Uiso 1 1 calc GR . .
H3B H 0.8324 0.5577 0.7040 0.031 Uiso 1 1 calc GR . .
H3C H 0.7668 0.5306 0.6073 0.031 Uiso 1 1 calc GR . .
C2 C 0.86842(15) 0.51606(5) 0.86205(13) 0.0197(3) Uani 1 1 d . . .
H2A H 0.8434 0.5029 0.9080 0.030 Uiso 1 1 calc GR . .
H2B H 0.8664 0.5432 0.8722 0.030 Uiso 1 1 calc GR . .
H2C H 0.9471 0.5084 0.8777 0.030 Uiso 1 1 calc GR . .
C13 C 0.33408(15) 0.31921(4) 0.40185(12) 0.0138(3) Uani 1 1 d . . .
C10 C 0.56281(14) 0.43572(5) 0.58395(13) 0.0172(3) Uani 1 1 d . . .
H10A H 0.5587 0.4151 0.6270 0.026 Uiso 1 1 calc GR . .
H10B H 0.5082 0.4311 0.5120 0.026 Uiso 1 1 calc GR . .
H10C H 0.5434 0.4594 0.6069 0.026 Uiso 1 1 calc GR . .
C4 C 0.65972(15) 0.51865(5) 0.72254(15) 0.0209(4) Uani 1 1 d . . .
H4A H 0.6100 0.5161 0.6485 0.031 Uiso 1 1 calc GR . .
H4B H 0.6606 0.5449 0.7429 0.031 Uiso 1 1 calc GR . .
H4C H 0.6302 0.5029 0.7609 0.031 Uiso 1 1 calc GR . .
C20 C 0.19185(15) 0.36619(4) 0.17402(14) 0.0187(3) Uani 1 1 d . . .
H20A H 0.1708 0.3706 0.2302 0.028 Uiso 1 1 calc GR . .
H20B H 0.1340 0.3776 0.1105 0.028 Uiso 1 1 calc GR . .
H20C H 0.2672 0.3774 0.1915 0.028 Uiso 1 1 calc GR . .
C11 C 0.68597(16) 0.46733(5) 0.51154(13) 0.0199(3) Uani 1 1 d . . .
H11A H 0.6494 0.4906 0.5179 0.030 Uiso 1 1 calc GR . .
H11B H 0.6424 0.4570 0.4422 0.030 Uiso 1 1 calc GR . .
H11C H 0.7650 0.4726 0.5233 0.030 Uiso 1 1 calc GR . .
C19 C 0.07672(15) 0.30619(5) 0.13423(13) 0.0180(3) Uani 1 1 d . . .
H19A H 0.0741 0.2797 0.1153 0.027 Uiso 1 1 calc GR . .
H19B H 0.0169 0.3200 0.0772 0.027 Uiso 1 1 calc GR . .
H19C H 0.0636 0.3084 0.1956 0.027 Uiso 1 1 calc GR . .
C7 C 0.68749(16) 0.44021(5) 0.86217(13) 0.0193(3) Uani 1 1 d . . .
H7A H 0.7089 0.4655 0.8907 0.029 Uiso 1 1 calc GR . .
H7B H 0.6804 0.4239 0.9134 0.029 Uiso 1 1 calc GR . .
H7C H 0.6137 0.4412 0.8002 0.029 Uiso 1 1 calc GR . .
C6 C 0.75106(16) 0.38245(4) 0.80094(13) 0.0188(3) Uani 1 1 d . . .
H6A H 0.6741 0.3812 0.7429 0.028 Uiso 1 1 calc GR . .
H6B H 0.7520 0.3682 0.8591 0.028 Uiso 1 1 calc GR . .
H6C H 0.8074 0.3718 0.7804 0.028 Uiso 1 1 calc GR . .
C16 C 0.41782(16) 0.29437(5) 0.49419(13) 0.0211(4) Uani 1 1 d . . .
H16A H 0.3825 0.2698 0.4911 0.032 Uiso 1 1 calc GR . .
H16B H 0.4327 0.3067 0.5593 0.032 Uiso 1 1 calc GR . .
H16C H 0.4905 0.2911 0.4898 0.032 Uiso 1 1 calc GR . .
C22 C 0.20429(17) 0.23363(5) 0.30170(15) 0.0205(4) Uani 1 1 d . . .
H22A H 0.2288 0.2393 0.3747 0.031 Uiso 1 1 calc GR . .
H22B H 0.1907 0.2066 0.2901 0.031 Uiso 1 1 calc GR . .
H22C H 0.1331 0.2473 0.2597 0.031 Uiso 1 1 calc GR . .
C14 C 0.21487(15) 0.32105(5) 0.40542(14) 0.0185(3) Uani 1 1 d . . .
H14A H 0.1652 0.3394 0.3550 0.028 Uiso 1 1 calc GR . .
H14B H 0.2269 0.3285 0.4745 0.028 Uiso 1 1 calc GR . .
H14C H 0.1782 0.2963 0.3890 0.028 Uiso 1 1 calc GR . .
C8 C 0.90142(16) 0.42344(5) 0.93357(13) 0.0211(4) Uani 1 1 d . . .
H8A H 0.9589 0.4107 0.9182 0.032 Uiso 1 1 calc GR . .
H8B H 0.8923 0.4099 0.9884 0.032 Uiso 1 1 calc GR . .
H8C H 0.9269 0.4491 0.9561 0.032 Uiso 1 1 calc GR . .
H H 0.5000 0.2722(7) 0.2500 0.024(8) Uiso 1 2 d S T P
HA H 1.0000 0.4818(8) 0.7500 0.030(8) Uiso 1 2 d S T P
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'
Br Br -0.2901 2.4595 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 36 -1 0.0383
-11 38 5 0.0576
0 -49 -2 0.0588
-16 -16 3 0.0502
6 34 8 0.0293
-4 -5 19 0.0574
1 -9 -18 0.0332
9 -12 10 0.0421
0 -43 9 0.0584
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
Br2 Pd2 H 180.0 . .
P2 Pd2 Br2 101.137(10) . .
P2 Pd2 Br2 101.138(10) 2_655 .
P2 Pd2 P2 157.726(19) . 2_655
P2 Pd2 H 78.863(10) . .
P2 Pd2 H 78.862(10) 2_655 .
Br1 Pd1 HA 180.0 . .
P1 Pd1 Br1 100.342(10) . .
P1 Pd1 Br1 100.339(10) 2_756 .
P1 Pd1 P1 159.319(19) 2_756 .
P1 Pd1 HA 79.661(10) 2_756 .
P1 Pd1 HA 79.658(10) . .
C21 P2 Pd2 110.99(5) . .
C17 P2 Pd2 107.76(5) . .
C17 P2 C21 107.62(7) . .
C13 P2 Pd2 114.88(5) . .
C13 P2 C21 106.64(7) . .
C13 P2 C17 108.72(7) . .
C1 P1 Pd1 110.84(5) . .
C9 P1 Pd1 113.54(5) . .
C9 P1 C1 107.15(7) . .
C9 P1 C5 108.68(7) . .
C5 P1 Pd1 108.70(5) . .
C5 P1 C1 107.76(7) . .
C23 C21 P2 110.62(11) . .
C24 C21 P2 109.22(10) . .
C24 C21 C23 105.66(13) . .
C24 C21 C22 108.29(14) . .
C22 C21 P2 115.76(11) . .
C22 C21 C23 106.78(13) . .
C3 C1 P1 112.09(10) . .
C2 C1 P1 107.38(11) . .
C2 C1 C3 105.57(13) . .
C2 C1 C4 109.05(13) . .
C4 C1 P1 116.17(11) . .
C4 C1 C3 106.07(13) . .
C12 C9 P1 109.13(11) . .
C10 C9 P1 115.65(10) . .
C10 C9 C12 109.35(13) . .
C10 C9 C11 107.75(13) . .
C11 C9 P1 109.03(11) . .
C11 C9 C12 105.44(13) . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C18 C17 P2 106.97(11) . .
C20 C17 P2 110.83(11) . .
C20 C17 C18 106.14(13) . .
C19 C17 P2 116.09(11) . .
C19 C17 C18 109.14(13) . .
C19 C17 C20 107.24(13) . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C5 P1 115.89(11) . .
C7 C5 C8 109.23(13) . .
C6 C5 P1 111.02(10) . .
C6 C5 C7 107.07(13) . .
C6 C5 C8 106.00(13) . .
C8 C5 P1 107.21(11) . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C15 C13 P2 109.35(10) . .
C15 C13 C16 105.31(14) . .
C15 C13 C14 108.34(13) . .
C16 C13 P2 109.55(11) . .
C16 C13 C14 108.30(13) . .
C14 C13 P2 115.49(11) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd2 Br2 2.579(1) .
Pd2 P2 2.3799(4) 2_655
Pd2 P2 2.3799(4) .
Pd2 H 1.44(3) .
Pd1 Br1 2.565(1) .
Pd1 P1 2.3734(4) 2_756
Pd1 P1 2.3734(4) .
Pd1 HA 1.45(3) .
P2 C21 1.9254(16) .
P2 C17 1.9172(16) .
P2 C13 1.9148(15) .
P1 C1 1.9291(15) .
P1 C9 1.9031(16) .
P1 C5 1.9247(15) .
C21 C23 1.547(2) .
C21 C24 1.538(2) .
C21 C22 1.547(2) .
C1 C3 1.550(2) .
C1 C2 1.538(2) .
C1 C4 1.544(2) .
C9 C12 1.539(2) .
C9 C10 1.534(2) .
C9 C11 1.538(2) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C18 C17 1.546(2) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C17 C20 1.539(2) .
C17 C19 1.534(2) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C5 C7 1.537(2) .
C5 C6 1.535(2) .
C5 C8 1.545(2) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15 C13 1.537(2) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C13 C16 1.538(2) .
C13 C14 1.539(2) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.9633 36.0080 -0.9702 0.1250 -0.1186 -0.9701
-11.0219 38.0064 5.0242 -0.6580 0.6475 -0.3510
0.0390 -49.0097 -2.0363 0.3804 -0.3283 0.8663
-15.9755 -16.0045 2.9835 -0.4615 0.4182 0.7674
5.9713 34.0050 8.0206 0.2935 0.3008 -0.8867
-3.9866 -5.0065 18.9806 0.6664 0.7166 -0.0286
1.0003 -8.9968 -17.9926 -0.6301 -0.6819 0.3554
9.0074 -12.0052 9.9838 0.9535 0.0485 -0.2236
0.0380 -43.0116 8.9596 0.7889 0.0758 0.6203
