#------------------------------------------------------------------------------
#$Date: 2022-09-28 01:48:23 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711351.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_7711351
loop_
_publ_author_name
'Villalba, Francisco'
'Albeniz, Ana Carmen'
_publ_section_title
;
 Diazo Compounds and Palladium-Aryl Complexes: Trapping the Elusive
 Carbene Migratory Insertion Organometallic Products
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02775E
_journal_year                    2022
_chemical_formula_moiety         'C41 H32 F5 P2 Pd, B F4'
_chemical_formula_sum            'C41 H32 B F9 P2 Pd'
_chemical_formula_weight         874.81
_chemical_name_systematic        FVP-455.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.335(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1431(4)
_cell_length_b                   22.7544(7)
_cell_length_c                   16.9793(5)
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.6180
_cell_measurement_theta_min      3.7990
_cell_volume                     3796.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  23.00   1.00   72.39    --  -10.64 -19.00   0.00  114
  2  ω      2.00  60.00   1.00   72.39    --  -10.64  37.00-180.00   58
  3  ω     -3.00  23.00   1.00   72.39    --   12.20 -99.00 -60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0418902000
_diffrn_orient_matrix_UB_12      0.0113429000
_diffrn_orient_matrix_UB_13      0.0242567000
_diffrn_orient_matrix_UB_21      0.0552676000
_diffrn_orient_matrix_UB_22      0.0171558000
_diffrn_orient_matrix_UB_23      0.0220887000
_diffrn_orient_matrix_UB_31      -0.0202191000
_diffrn_orient_matrix_UB_32      0.0234027000
_diffrn_orient_matrix_UB_33      -0.0279520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20113
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.538
_diffrn_reflns_theta_min         3.331
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_recrystallization_method
'slow solvent diffusion at low temperature'
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0544
_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)+(0.0471P)²+3.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5787
_reflns_number_total             8931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02775e3.cif
_cod_data_source_block           fvp455-4
_cod_database_code               7711351
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C41 H32 B F9 P2 Pd'
_chemical_oxdiff_usercomment     'yellow plate'
_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_max   0.964
_shelx_estimated_absorpt_t_min   0.845
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C50(H50), C51(H51),
 C52(H52), C53(H53)
;
_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 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.56485(3) 0.25205(2) 0.35549(2) 0.03258(10) Uani 1 1 d . . . . .
P2 P 0.46611(11) 0.31876(5) 0.25780(6) 0.0340(2) Uani 1 1 d . . . . .
P3 P 0.52814(11) 0.18579(5) 0.25068(6) 0.0390(3) Uani 1 1 d . . . . .
C1 C 0.4173(5) 0.2227(2) 0.1620(3) 0.0541(13) Uani 1 1 d . . . . .
H1A H 0.4221 0.2024 0.1125 0.065 Uiso 1 1 calc R . . . .
H1B H 0.3237 0.2218 0.1662 0.065 Uiso 1 1 calc R . . . .
F2 F 0.8389(3) 0.32899(13) 0.38952(19) 0.0744(9) Uani 1 1 d . . . . .
C3 C 0.4470(4) 0.11681(19) 0.2618(3) 0.0462(10) Uani 1 1 d . . . . .
C0AA C 0.5338(4) 0.39180(18) 0.2550(2) 0.0401(9) Uani 1 1 d . . . . .
C5 C 0.6289(4) 0.19585(18) 0.4677(2) 0.0408(10) Uani 1 1 d . . . . .
H5 H 0.5589 0.1970 0.4984 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2877(4) 0.32716(17) 0.2554(2) 0.0375(9) Uani 1 1 d . . . . .
C7 C 0.4927(5) 0.43620(19) 0.2991(3) 0.0522(11) Uani 1 1 d . . . . .
H7 H 0.4289 0.4282 0.3287 0.063 Uiso 1 1 calc R . . . .
C8 C 0.6861(5) 0.17266(18) 0.2216(2) 0.0425(10) Uani 1 1 d . . . . .
F9 F 0.5529(4) 0.40115(13) 0.5468(2) 0.0890(11) Uani 1 1 d . . . . .
F10 F 0.8588(4) 0.52604(14) 0.4643(2) 0.1025(12) Uani 1 1 d . . . . .
C11 C 0.6268(4) 0.30236(19) 0.4678(2) 0.0417(10) Uani 1 1 d . . . . .
H11 H 0.5565 0.3026 0.4984 0.050 Uiso 1 1 calc R . . . .
F12 F 0.9453(4) 0.43552(16) 0.3877(2) 0.1005(12) Uani 1 1 d . . . . .
F13 F 0.6635(5) 0.50760(14) 0.5457(2) 0.1110(13) Uani 1 1 d . . . . .
C14 C 0.4620(5) 0.2840(2) 0.1588(2) 0.0493(12) Uani 1 1 d . . . . .
H14A H 0.3993 0.3049 0.1155 0.059 Uiso 1 1 calc R . . . .
H14B H 0.5517 0.2851 0.1484 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6304(5) 0.4039(2) 0.2115(3) 0.0603(13) Uani 1 1 d . . . . .
H15 H 0.6607 0.3746 0.1821 0.072 Uiso 1 1 calc R . . . .
C16 C 0.1987(5) 0.3513(2) 0.1889(3) 0.0530(12) Uani 1 1 d . . . . .
H16 H 0.2315 0.3669 0.1468 0.064 Uiso 1 1 calc R . . . .
C17 C 0.3429(5) 0.1171(2) 0.3008(3) 0.0607(13) Uani 1 1 d . . . . .
H17 H 0.3168 0.1526 0.3197 0.073 Uiso 1 1 calc R . . . .
C18 C 0.6899(5) 0.13679(19) 0.4731(2) 0.0455(10) Uani 1 1 d . . . . .
C19 C 0.8049(5) 0.1770(2) 0.2790(3) 0.0663(15) Uani 1 1 d . . . . .
H19 H 0.8029 0.1852 0.3323 0.080 Uiso 1 1 calc R . . . .
C20 C 0.2384(5) 0.3061(2) 0.3188(3) 0.0581(13) Uani 1 1 d . . . . .
H20 H 0.2980 0.2903 0.3646 0.070 Uiso 1 1 calc R . . . .
C21 C 0.8504(5) 0.4266(3) 0.4289(3) 0.0646(14) Uani 1 1 d . . . . .
C22 C 0.8067(6) 0.4721(2) 0.4673(4) 0.0679(15) Uani 1 1 d . . . . .
C23 C 0.5449(6) 0.4923(2) 0.2999(4) 0.0712(16) Uani 1 1 d . . . . .
H23 H 0.5168 0.5218 0.3300 0.085 Uiso 1 1 calc R . . . .
C24 C 0.6529(5) 0.4081(2) 0.5085(3) 0.0549(12) Uani 1 1 d . . . . .
C25 C 0.6940(4) 0.36015(19) 0.4698(2) 0.0427(10) Uani 1 1 d . . . . .
C26 C 0.6999(4) 0.24875(18) 0.4770(2) 0.0400(9) Uani 1 1 d . . . . .
H26 H 0.7988 0.2489 0.4842 0.048 Uiso 1 1 calc R . . . .
C27 C 0.6371(6) 0.5041(3) 0.2565(4) 0.0834(19) Uani 1 1 d . . . . .
H27 H 0.6711 0.5421 0.2564 0.100 Uiso 1 1 calc R . . . .
C28 C 0.6807(6) 0.4614(3) 0.2133(4) 0.0838(19) Uani 1 1 d . . . . .
H28 H 0.7449 0.4703 0.1844 0.101 Uiso 1 1 calc R . . . .
C29 C 0.7952(5) 0.3720(2) 0.4311(3) 0.0529(11) Uani 1 1 d . . . . .
C30 C 0.4853(6) 0.0638(2) 0.2351(4) 0.0708(15) Uani 1 1 d . . . . .
H30 H 0.5548 0.0623 0.2083 0.085 Uiso 1 1 calc R . . . .
C31 C 0.8273(5) 0.1278(2) 0.4783(3) 0.0625(13) Uani 1 1 d . . . . .
H31 H 0.8842 0.1595 0.4762 0.075 Uiso 1 1 calc R . . . .
C32 C 0.6908(6) 0.1602(3) 0.1430(3) 0.0781(18) Uani 1 1 d . . . . .
H32 H 0.6107 0.1560 0.1026 0.094 Uiso 1 1 calc R . . . .
C33 C 0.6072(6) 0.0886(2) 0.4746(3) 0.0628(13) Uani 1 1 d . . . . .
H33 H 0.5150 0.0939 0.4710 0.075 Uiso 1 1 calc R . . . .
C35 C 0.7081(6) 0.4630(2) 0.5073(3) 0.0667(15) Uani 1 1 d . . . . .
C36 C 0.4199(7) 0.0125(3) 0.2484(5) 0.097(2) Uani 1 1 d . . . . .
H36 H 0.4469 -0.0233 0.2313 0.117 Uiso 1 1 calc R . . . .
C37 C 0.2772(6) 0.0667(3) 0.3125(4) 0.0808(17) Uani 1 1 d . . . . .
H37 H 0.2060 0.0681 0.3380 0.097 Uiso 1 1 calc R . . . .
C39 C 0.0137(5) 0.3318(3) 0.2473(4) 0.0793(18) Uani 1 1 d . . . . .
H39 H -0.0788 0.3336 0.2447 0.095 Uiso 1 1 calc R . . . .
C40 C 0.9332(7) 0.1597(3) 0.1830(5) 0.087(2) Uani 1 1 d . . . . .
H40 H 1.0165 0.1567 0.1696 0.105 Uiso 1 1 calc R . . . .
C41 C 0.0605(5) 0.3526(3) 0.1842(3) 0.0693(15) Uani 1 1 d . . . . .
H41 H 0.0001 0.3676 0.1382 0.083 Uiso 1 1 calc R . . . .
C44 C 0.9287(6) 0.1696(3) 0.2606(4) 0.0846(19) Uani 1 1 d . . . . .
H44 H 1.0088 0.1715 0.3015 0.102 Uiso 1 1 calc R . . . .
C45 C 0.8783(7) 0.0712(3) 0.4865(4) 0.096(2) Uani 1 1 d . . . . .
H45 H 0.9707 0.0650 0.4915 0.116 Uiso 1 1 calc R . . . .
C46 C 0.8154(8) 0.1540(3) 0.1246(4) 0.095(2) Uani 1 1 d . . . . .
H46 H 0.8185 0.1458 0.0714 0.114 Uiso 1 1 calc R . . . .
C50 C 0.6619(8) 0.0322(2) 0.4815(4) 0.091(2) Uani 1 1 d . . . . .
H50 H 0.6059 -0.0001 0.4819 0.109 Uiso 1 1 calc R . . . .
C51 C 0.3167(7) 0.0144(3) 0.2865(5) 0.091(2) Uani 1 1 d . . . . .
H51 H 0.2729 -0.0201 0.2948 0.109 Uiso 1 1 calc R . . . .
C52 C 0.1003(6) 0.3084(3) 0.3143(4) 0.0815(18) Uani 1 1 d . . . . .
H52 H 0.0668 0.2940 0.3568 0.098 Uiso 1 1 calc R . . . .
C53 C 0.7951(9) 0.0242(3) 0.4876(5) 0.106(2) Uani 1 1 d . . . . .
H53 H 0.8309 -0.0136 0.4926 0.127 Uiso 1 1 calc R . . . .
F1 F 0.3116(5) 0.2208(3) 0.4840(3) 0.152(2) Uani 1 1 d . . . . .
F1AA F 0.2334(5) 0.1773(3) 0.5756(3) 0.184(3) Uani 1 1 d . . . . .
F0AA F 0.0913(5) 0.2262(3) 0.4891(3) 0.1506(19) Uani 1 1 d . . . . .
B5 B 0.2089(9) 0.1904(5) 0.5007(5) 0.091(2) Uani 1 1 d . . . . .
F6 F 0.1688(9) 0.1513(4) 0.4479(5) 0.276(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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
5 -29 4 0.0623
-5 29 -4 0.0623
4 5 -24 0.1055
-5 -2 24 0.1426
3 29 -10 0.1209
-4 -29 8 0.0845
5 -29 5 0.0616
-5 29 -5 0.0616
5 2 -24 0.0915
-6 2 24 0.1456
11 -1 10 0.0287
-11 1 -10 0.0287
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
P2 Pd1 P3 85.17(4) . . ?
C5 Pd1 P2 166.53(11) . . ?
C5 Pd1 P3 103.93(11) . . ?
C11 Pd1 P2 105.40(11) . . ?
C11 Pd1 P3 168.96(12) . . ?
C11 Pd1 C5 66.27(15) . . ?
C26 Pd1 P2 140.32(11) . . ?
C26 Pd1 P3 131.02(11) . . ?
C26 Pd1 C5 36.56(14) . . ?
C26 Pd1 C11 37.94(14) . . ?
C0AA P2 Pd1 121.96(13) . . ?
C0AA P2 C6 106.67(19) . . ?
C0AA P2 C14 107.1(2) . . ?
C6 P2 Pd1 109.99(14) . . ?
C6 P2 C14 103.1(2) . . ?
C14 P2 Pd1 106.40(14) . . ?
C1 P3 Pd1 106.48(14) . . ?
C3 P3 Pd1 118.80(15) . . ?
C3 P3 C1 106.3(2) . . ?
C3 P3 C8 110.0(2) . . ?
C8 P3 Pd1 109.59(14) . . ?
C8 P3 C1 104.7(2) . . ?
C14 C1 P3 109.3(3) . . ?
C17 C3 P3 118.0(3) . . ?
C17 C3 C30 118.3(5) . . ?
C30 C3 P3 123.7(4) . . ?
C7 C0AA P2 119.5(3) . . ?
C7 C0AA C15 119.3(4) . . ?
C15 C0AA P2 121.2(4) . . ?
C18 C5 Pd1 126.8(3) . . ?
C26 C5 Pd1 68.7(2) . . ?
C26 C5 C18 125.8(4) . . ?
C16 C6 P2 120.7(3) . . ?
C16 C6 C20 119.3(4) . . ?
C20 C6 P2 119.9(3) . . ?
C23 C7 C0AA 121.0(5) . . ?
C19 C8 P3 118.7(3) . . ?
C19 C8 C32 118.4(4) . . ?
C32 C8 P3 122.9(4) . . ?
C25 C11 Pd1 121.2(3) . . ?
C26 C11 Pd1 70.9(2) . . ?
C26 C11 C25 122.6(4) . . ?
C1 C14 P2 108.1(3) . . ?
C0AA C15 C28 118.3(5) . . ?
C6 C16 C41 120.4(5) . . ?
C37 C17 C3 121.7(5) . . ?
C31 C18 C5 122.5(4) . . ?
C33 C18 C5 118.5(4) . . ?
C33 C18 C31 119.0(5) . . ?
C8 C19 C44 121.8(5) . . ?
C6 C20 C52 120.0(5) . . ?
F12 C21 C22 119.9(5) . . ?
F12 C21 C29 120.4(5) . . ?
C22 C21 C29 119.7(5) . . ?
F10 C22 C21 120.1(6) . . ?
F10 C22 C35 120.3(6) . . ?
C21 C22 C35 119.6(5) . . ?
C27 C23 C7 119.5(5) . . ?
F9 C24 C25 119.1(4) . . ?
F9 C24 C35 118.3(5) . . ?
C35 C24 C25 122.5(5) . . ?
C24 C25 C11 121.3(4) . . ?
C29 C25 C11 124.0(4) . . ?
C29 C25 C24 114.7(4) . . ?
C5 C26 Pd1 74.7(2) . . ?
C5 C26 C11 119.4(4) . . ?
C11 C26 Pd1 71.1(2) . . ?
C23 C27 C28 120.9(5) . . ?
C27 C28 C15 121.0(5) . . ?
F2 C29 C21 117.1(5) . . ?
F2 C29 C25 119.3(4) . . ?
C21 C29 C25 123.5(5) . . ?
C3 C30 C36 119.8(5) . . ?
C45 C31 C18 119.3(6) . . ?
C8 C32 C46 119.6(5) . . ?
C18 C33 C50 120.0(5) . . ?
F13 C35 C22 120.4(5) . . ?
F13 C35 C24 119.5(5) . . ?
C22 C35 C24 120.0(5) . . ?
C51 C36 C30 120.4(6) . . ?
C51 C37 C17 119.5(6) . . ?
C41 C39 C52 121.1(5) . . ?
C44 C40 C46 119.5(6) . . ?
C39 C41 C16 119.6(5) . . ?
C40 C44 C19 119.7(6) . . ?
C53 C45 C31 120.9(6) . . ?
C40 C46 C32 120.9(5) . . ?
C53 C50 C33 120.3(6) . . ?
C36 C51 C37 120.3(6) . . ?
C39 C52 C20 119.7(5) . . ?
C50 C53 C45 120.5(6) . . ?
F1 B5 F0AA 110.2(8) . . ?
F1AA B5 F1 111.3(7) . . ?
F1AA B5 F0AA 102.9(7) . . ?
F6 B5 F1 110.3(8) . . ?
F6 B5 F1AA 119.8(10) . . ?
F6 B5 F0AA 101.2(8) . . ?
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
Pd1 P2 2.2881(10) . ?
Pd1 P3 2.2914(10) . ?
Pd1 C5 2.253(4) . ?
Pd1 C11 2.179(4) . ?
Pd1 C26 2.177(4) . ?
P2 C0AA 1.803(4) . ?
P2 C6 1.810(4) . ?
P2 C14 1.848(4) . ?
P3 C1 1.844(4) . ?
P3 C3 1.804(5) . ?
P3 C8 1.815(4) . ?
C1 C14 1.471(7) . ?
F2 C29 1.346(5) . ?
C3 C17 1.378(6) . ?
C3 C30 1.379(6) . ?
C0AA C7 1.382(6) . ?
C0AA C15 1.393(6) . ?
C5 C18 1.473(6) . ?
C5 C26 1.392(6) . ?
C6 C16 1.374(6) . ?
C6 C20 1.380(6) . ?
C7 C23 1.381(6) . ?
C8 C19 1.353(6) . ?
C8 C32 1.376(6) . ?
F9 C24 1.343(5) . ?
F10 C22 1.341(6) . ?
C11 C25 1.477(6) . ?
C11 C26 1.416(5) . ?
F12 C21 1.338(6) . ?
F13 C35 1.343(6) . ?
C15 C28 1.401(8) . ?
C16 C41 1.384(6) . ?
C17 C37 1.365(7) . ?
C18 C31 1.390(7) . ?
C18 C33 1.385(6) . ?
C19 C44 1.376(7) . ?
C20 C52 1.385(7) . ?
C21 C22 1.356(8) . ?
C21 C29 1.367(7) . ?
C22 C35 1.357(8) . ?
C23 C27 1.353(8) . ?
C24 C25 1.390(6) . ?
C24 C35 1.371(7) . ?
C25 C29 1.375(6) . ?
C27 C28 1.358(8) . ?
C30 C36 1.387(8) . ?
C31 C45 1.382(8) . ?
C32 C46 1.382(8) . ?
C33 C50 1.391(7) . ?
C36 C51 1.360(8) . ?
C37 C51 1.364(8) . ?
C39 C41 1.360(8) . ?
C39 C52 1.362(8) . ?
C40 C44 1.349(8) . ?
C40 C46 1.357(8) . ?
C45 C53 1.365(9) . ?
C50 C53 1.341(9) . ?
F1 B5 1.337(9) . ?
F1AA B5 1.269(8) . ?
F0AA B5 1.417(10) . ?
B5 F6 1.257(10) . ?
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
5.0012 -28.8610 4.0288 -0.4391 -0.1297 -0.8892
-5.0012 28.8610 -4.0288 0.4391 0.1297 0.8892
3.9772 4.8837 -24.0021 -0.6934 -0.2266 0.7048
-4.9775 -1.9006 23.9985 0.7691 0.2224 -0.6146
3.0029 28.9084 -10.0188 -0.0409 0.4406 0.8959
-4.0069 -28.9313 8.0171 0.0342 -0.5407 -0.8201
5.0025 -28.8549 5.0290 -0.4149 -0.1075 -0.9170
-5.0025 28.8549 -5.0290 0.4149 0.1075 0.9170
4.9775 1.9006 -23.9985 -0.7691 -0.2224 0.6146
-5.9774 2.0803 23.9942 0.8560 0.2353 -0.5011
11.0285 -0.8203 10.0176 -0.2283 0.8167 -0.5222
-11.0285 0.8203 -10.0176 0.2283 -0.8167 0.5222
