#------------------------------------------------------------------------------
#$Date: 2022-09-28 01:48:23 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711350.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_7711350
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         'C39 H30 F5 P2 Pd, B F4'
_chemical_formula_sum            'C39 H30 B F9 P2 Pd'
_chemical_formula_weight         848.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                91.301(3)
_cell_angle_beta                 95.754(3)
_cell_angle_gamma                93.117(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5211(4)
_cell_length_b                   10.1127(4)
_cell_length_c                   21.1960(7)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.9040
_cell_measurement_theta_min      3.5550
_cell_volume                     1813.87(13)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_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 0.822
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  16.00   1.00   35.96    --  -10.64 -57.00-150.00   92
  2  ω    -34.00  62.00   1.00   35.96    --  -10.64  57.00   0.00   96
  3  ω    -10.00  78.00   1.00   35.96    --   12.20  77.00 120.00   88
;
_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      -0.0756861000
_diffrn_orient_matrix_UB_12      0.0026034000
_diffrn_orient_matrix_UB_13      0.0110317000
_diffrn_orient_matrix_UB_21      -0.0355112000
_diffrn_orient_matrix_UB_22      -0.0037023000
_diffrn_orient_matrix_UB_23      -0.0317669000
_diffrn_orient_matrix_UB_31      -0.0057170000
_diffrn_orient_matrix_UB_32      -0.0701261000
_diffrn_orient_matrix_UB_33      0.0011312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13812
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.696
_diffrn_reflns_theta_min         3.455
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0552
_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)+(0.0300P)²+0.9333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6056
_reflns_number_total             8440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02775e3.cif
_cod_data_source_block           fvpdppe
_cod_database_code               7711350
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C39 H30 F9 B1 P2 Pd'
_chemical_oxdiff_usercomment     yellow
_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 99.74
_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:
 C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00a,H00b), C00G(H00c,H00d)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00M(H00M), C00O(H00O), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F)
;
_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 1.110
_oxdiff_exptl_absorpt_empirical_full_min 0.921
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.28509(4) 0.68666(3) 0.25064(2) 0.03643(10) Uani 1 1 d . . . . .
P002 P 0.07498(12) 0.60270(10) 0.29689(4) 0.0351(2) Uani 1 1 d . . . . .
P003 P 0.11710(13) 0.68605(11) 0.15854(5) 0.0414(3) Uani 1 1 d . . . . .
F004 F 0.6391(3) 0.5576(3) 0.42362(13) 0.0697(8) Uani 1 1 d . . . . .
F005 F 0.3056(3) 0.9013(2) 0.36714(13) 0.0639(7) Uani 1 1 d . . . . .
F006 F 0.2977(4) 0.9626(3) 0.48995(15) 0.0913(10) Uani 1 1 d . . . . .
F007 F 0.6282(4) 0.6195(3) 0.54566(13) 0.1007(11) Uani 1 1 d . . . . .
F008 F 0.5799(4) 0.4594(3) 0.15276(15) 0.0946(10) Uani 1 1 d . . . . .
F009 F 0.7191(5) 0.2892(3) 0.18303(19) 0.1125(12) Uani 1 1 d . . . . .
C00A C 0.0277(5) 0.6743(4) 0.37133(17) 0.0403(9) Uani 1 1 d . . . . .
F00B F 0.4539(5) 0.8225(4) 0.58026(13) 0.1139(13) Uani 1 1 d . . . . .
C00C C 0.0771(5) 0.4258(4) 0.30907(17) 0.0389(9) Uani 1 1 d . . . . .
C00D C -0.1001(5) 0.6235(4) 0.24076(17) 0.0432(9) Uani 1 1 d . . . . .
H00A H -0.1873 0.5655 0.2515 0.052 Uiso 1 1 calc R . . . .
H00B H -0.1312 0.7142 0.2432 0.052 Uiso 1 1 calc R . . . .
C00E C 0.4807(4) 0.6886(4) 0.32356(18) 0.0398(9) Uani 1 1 d . . . . .
H00E H 0.5365 0.6069 0.3206 0.048 Uiso 1 1 calc R . . . .
F00F F 0.5817(4) 0.3878(4) 0.25169(16) 0.1148(13) Uani 1 1 d . . . . .
C00G C -0.0620(5) 0.5904(4) 0.17430(17) 0.0473(10) Uani 1 1 d . . . . .
H00C H -0.1491 0.6115 0.1438 0.057 Uiso 1 1 calc R . . . .
H00D H -0.0463 0.4965 0.1701 0.057 Uiso 1 1 calc R . . . .
C00H C 0.1833(5) 0.6076(4) 0.08916(18) 0.0484(11) Uani 1 1 d . . . . .
C00I C -0.0555(5) 0.7886(4) 0.3726(2) 0.0536(11) Uani 1 1 d . . . . .
H00I H -0.0897 0.8276 0.3348 0.064 Uiso 1 1 calc R . . . .
C00J C 0.0782(5) 0.6188(4) 0.42855(18) 0.0513(11) Uani 1 1 d . . . . .
H00J H 0.1347 0.5426 0.4288 0.062 Uiso 1 1 calc R . . . .
C00K C 0.0565(5) 0.8480(4) 0.13565(18) 0.0473(10) Uani 1 1 d . . . . .
C00L C 0.4736(5) 0.7269(4) 0.39013(18) 0.0419(9) Uani 1 1 d . . . . .
C00M C -0.0539(6) 0.3565(4) 0.32725(19) 0.0518(11) Uani 1 1 d . . . . .
H00M H -0.1443 0.4007 0.3335 0.062 Uiso 1 1 calc R . . . .
C00N C 0.5315(5) 0.7816(4) 0.27782(19) 0.0432(10) Uani 1 1 d . . . . .
C00O C 0.2109(5) 0.3592(4) 0.2993(2) 0.0520(11) Uani 1 1 d . . . . .
H00O H 0.2994 0.4048 0.2865 0.062 Uiso 1 1 calc R . . . .
C00P C 0.5516(5) 0.6586(4) 0.4385(2) 0.0501(11) Uani 1 1 d . . . . .
C00Q C 0.3883(5) 0.8296(4) 0.4105(2) 0.0496(11) Uani 1 1 d . . . . .
F00R F 0.4554(5) 0.2647(3) 0.1723(2) 0.1322(15) Uani 1 1 d . . . . .
C00S C 0.5695(5) 0.9187(4) 0.2897(2) 0.0543(11) Uani 1 1 d . . . . .
H00S H 0.5742 0.9530 0.3310 0.065 Uiso 1 1 calc R . . . .
C00T C 0.3824(6) 0.8615(5) 0.4734(2) 0.0619(13) Uani 1 1 d . . . . .
C00U C 0.5236(5) 0.7363(4) 0.2138(2) 0.0500(11) Uani 1 1 d . . . . .
H00U H 0.4989 0.6471 0.2037 0.060 Uiso 1 1 calc R . . . .
C00V C -0.0386(6) 0.7881(5) 0.4849(2) 0.0689(15) Uani 1 1 d . . . . .
H00V H -0.0619 0.8259 0.5230 0.083 Uiso 1 1 calc R . . . .
C00W C -0.0517(7) 0.2223(5) 0.3362(2) 0.0674(14) Uani 1 1 d . . . . .
H00W H -0.1403 0.1758 0.3484 0.081 Uiso 1 1 calc R . . . .
C00X C -0.0881(6) 0.8448(5) 0.4292(2) 0.0686(15) Uani 1 1 d . . . . .
H00X H -0.1438 0.9213 0.4295 0.082 Uiso 1 1 calc R . . . .
C00Y C 0.4618(7) 0.7901(6) 0.5192(2) 0.0687(14) Uani 1 1 d . . . . .
C00Z C 0.0449(6) 0.6764(5) 0.4854(2) 0.0650(14) Uani 1 1 d . . . . .
H00Z H 0.0793 0.6391 0.5237 0.078 Uiso 1 1 calc R . . . .
C010 C -0.0634(6) 0.8636(5) 0.0879(2) 0.0645(13) Uani 1 1 d . . . . .
H010 H -0.1156 0.7895 0.0669 0.077 Uiso 1 1 calc R . . . .
C011 C 0.2144(7) 0.4754(5) 0.0915(2) 0.0716(15) Uani 1 1 d . . . . .
H011 H 0.1960 0.4285 0.1275 0.086 Uiso 1 1 calc R . . . .
C012 C 0.2113(7) 0.2244(5) 0.3088(2) 0.0699(15) Uani 1 1 d . . . . .
H012 H 0.3013 0.1795 0.3026 0.084 Uiso 1 1 calc R . . . .
C013 C 0.1334(7) 0.9586(5) 0.1645(2) 0.0794(17) Uani 1 1 d . . . . .
H013 H 0.2153 0.9497 0.1963 0.095 Uiso 1 1 calc R . . . .
C014 C 0.2129(7) 0.6748(5) 0.0360(2) 0.0736(16) Uani 1 1 d . . . . .
H014 H 0.1953 0.7646 0.0338 0.088 Uiso 1 1 calc R . . . .
C015 C 0.5467(6) 0.6886(5) 0.5014(2) 0.0636(13) Uani 1 1 d . . . . .
C016 C 0.0824(7) 0.1569(5) 0.3269(2) 0.0709(15) Uani 1 1 d . . . . .
H016 H 0.0843 0.0662 0.3331 0.085 Uiso 1 1 calc R . . . .
C017 C 0.2997(7) 0.4803(7) -0.0113(3) 0.0818(19) Uani 1 1 d . . . . .
H017 H 0.3396 0.4377 -0.0451 0.098 Uiso 1 1 calc R . . . .
C018 C 0.2724(8) 0.4113(6) 0.0412(3) 0.0887(19) Uani 1 1 d . . . . .
H018 H 0.2926 0.3219 0.0432 0.106 Uiso 1 1 calc R . . . .
C019 C 0.5989(7) 1.0005(5) 0.2424(3) 0.0762(15) Uani 1 1 d . . . . .
H019 H 0.6262 1.0896 0.2517 0.091 Uiso 1 1 calc R . . . .
C01A C 0.5524(6) 0.8240(5) 0.1653(2) 0.0680(14) Uani 1 1 d . . . . .
H01A H 0.5464 0.7931 0.1234 0.082 Uiso 1 1 calc R . . . .
C01B C -0.1059(7) 0.9897(6) 0.0712(3) 0.0824(17) Uani 1 1 d . . . . .
H01B H -0.1874 0.9999 0.0394 0.099 Uiso 1 1 calc R . . . .
C01C C 0.2698(7) 0.6087(7) -0.0152(2) 0.090(2) Uani 1 1 d . . . . .
H01C H 0.2868 0.6541 -0.0518 0.107 Uiso 1 1 calc R . . . .
C01D C -0.0286(9) 1.0988(6) 0.1013(3) 0.096(2) Uani 1 1 d . . . . .
H01D H -0.0579 1.1832 0.0904 0.115 Uiso 1 1 calc R . . . .
C01E C 0.0909(9) 1.0834(5) 0.1472(3) 0.110(3) Uani 1 1 d . . . . .
H01E H 0.1450 1.1577 0.1672 0.132 Uiso 1 1 calc R . . . .
C01F C 0.5890(7) 0.9534(6) 0.1798(3) 0.0823(17) Uani 1 1 d . . . . .
H01F H 0.6077 1.0117 0.1477 0.099 Uiso 1 1 calc R . . . .
B01G B 0.5815(8) 0.3476(6) 0.1895(3) 0.0698(17) 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
2 0 29 0.0246
-2 0 -29 0.0246
0 -14 2 0.0803
0 14 -2 0.0803
1 -14 1 0.0874
-1 14 -1 0.0874
-12 1 7 0.1180
-2 1 -29 0.0197
11 4 -2 0.0913
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
P002 Pd01 P003 86.25(4) . . ?
P002 Pd01 C00N 139.87(11) . . ?
P002 Pd01 C00U 168.13(12) . . ?
C00E Pd01 P002 105.03(12) . . ?
C00E Pd01 P003 167.96(11) . . ?
C00E Pd01 C00N 38.00(14) . . ?
C00E Pd01 C00U 66.80(15) . . ?
C00N Pd01 P003 132.31(11) . . ?
C00N Pd01 C00U 36.22(14) . . ?
C00U Pd01 P003 101.39(11) . . ?
C00A P002 Pd01 119.90(13) . . ?
C00A P002 C00C 105.30(18) . . ?
C00A P002 C00D 104.99(18) . . ?
C00C P002 Pd01 113.81(14) . . ?
C00C P002 C00D 105.04(18) . . ?
C00D P002 Pd01 106.55(14) . . ?
C00G P003 Pd01 106.16(13) . . ?
C00H P003 Pd01 116.69(13) . . ?
C00H P003 C00G 105.67(19) . . ?
C00K P003 Pd01 114.21(14) . . ?
C00K P003 C00G 106.4(2) . . ?
C00K P003 C00H 106.94(19) . . ?
C00I C00A P002 120.8(3) . . ?
C00J C00A P002 120.8(3) . . ?
C00J C00A C00I 118.4(4) . . ?
C00M C00C P002 120.6(3) . . ?
C00M C00C C00O 119.6(4) . . ?
C00O C00C P002 119.8(3) . . ?
P002 C00D H00A 109.8 . . ?
P002 C00D H00B 109.8 . . ?
H00A C00D H00B 108.3 . . ?
C00G C00D P002 109.3(3) . . ?
C00G C00D H00A 109.8 . . ?
C00G C00D H00B 109.8 . . ?
Pd01 C00E H00E 110.0 . . ?
C00L C00E Pd01 125.1(3) . . ?
C00L C00E H00E 110.0 . . ?
C00N C00E Pd01 75.5(2) . . ?
C00N C00E H00E 110.0 . . ?
C00N C00E C00L 122.1(3) . . ?
P003 C00G H00C 109.8 . . ?
P003 C00G H00D 109.8 . . ?
C00D C00G P003 109.2(3) . . ?
C00D C00G H00C 109.8 . . ?
C00D C00G H00D 109.8 . . ?
H00C C00G H00D 108.3 . . ?
C011 C00H P003 118.3(4) . . ?
C014 C00H P003 123.2(4) . . ?
C014 C00H C011 118.4(4) . . ?
C00A C00I H00I 119.6 . . ?
C00X C00I C00A 120.9(4) . . ?
C00X C00I H00I 119.6 . . ?
C00A C00J H00J 119.8 . . ?
C00A C00J C00Z 120.3(4) . . ?
C00Z C00J H00J 119.8 . . ?
C010 C00K P003 121.6(3) . . ?
C013 C00K P003 119.7(3) . . ?
C013 C00K C010 118.6(4) . . ?
C00P C00L C00E 121.2(3) . . ?
C00P C00L C00Q 114.5(4) . . ?
C00Q C00L C00E 124.3(4) . . ?
C00C C00M H00M 119.9 . . ?
C00W C00M C00C 120.3(4) . . ?
C00W C00M H00M 119.9 . . ?
C00E C00N Pd01 66.5(2) . . ?
C00S C00N Pd01 125.8(3) . . ?
C00S C00N C00E 125.7(4) . . ?
C00U C00N Pd01 72.2(2) . . ?
C00U C00N C00E 117.3(3) . . ?
C00U C00N C00S 116.4(4) . . ?
C00C C00O H00O 120.3 . . ?
C012 C00O C00C 119.3(5) . . ?
C012 C00O H00O 120.3 . . ?
F004 C00P C00L 119.1(4) . . ?
F004 C00P C015 117.3(4) . . ?
C015 C00P C00L 123.5(4) . . ?
F005 C00Q C00L 119.3(4) . . ?
F005 C00Q C00T 118.0(4) . . ?
C00T C00Q C00L 122.7(4) . . ?
C00N C00S H00S 119.3 . . ?
C019 C00S C00N 121.4(4) . . ?
C019 C00S H00S 119.3 . . ?
F006 C00T C00Q 119.7(5) . . ?
F006 C00T C00Y 120.1(4) . . ?
C00Y C00T C00Q 120.2(4) . . ?
Pd01 C00U H00U 73.8 . . ?
C00N C00U Pd01 71.5(2) . . ?
C00N C00U H00U 119.5 . . ?
C01A C00U Pd01 126.3(3) . . ?
C01A C00U C00N 121.0(4) . . ?
C01A C00U H00U 119.5 . . ?
C00X C00V H00V 119.6 . . ?
C00X C00V C00Z 120.8(4) . . ?
C00Z C00V H00V 119.6 . . ?
C00M C00W H00W 120.1 . . ?
C00M C00W C016 119.8(5) . . ?
C016 C00W H00W 120.1 . . ?
C00I C00X H00X 120.1 . . ?
C00V C00X C00I 119.9(4) . . ?
C00V C00X H00X 120.1 . . ?
F00B C00Y C00T 119.2(5) . . ?
F00B C00Y C015 121.7(5) . . ?
C015 C00Y C00T 119.1(4) . . ?
C00J C00Z H00Z 120.1 . . ?
C00V C00Z C00J 119.8(4) . . ?
C00V C00Z H00Z 120.1 . . ?
C00K C010 H010 120.0 . . ?
C00K C010 C01B 120.0(5) . . ?
C01B C010 H010 120.0 . . ?
C00H C011 H011 119.4 . . ?
C00H C011 C018 121.2(5) . . ?
C018 C011 H011 119.4 . . ?
C00O C012 H012 119.6 . . ?
C016 C012 C00O 120.8(5) . . ?
C016 C012 H012 119.6 . . ?
C00K C013 H013 119.6 . . ?
C00K C013 C01E 120.8(5) . . ?
C01E C013 H013 119.6 . . ?
C00H C014 H014 119.9 . . ?
C00H C014 C01C 120.2(5) . . ?
C01C C014 H014 119.9 . . ?
F007 C015 C00P 120.2(5) . . ?
F007 C015 C00Y 119.9(5) . . ?
C00Y C015 C00P 119.9(5) . . ?
C00W C016 H016 119.9 . . ?
C012 C016 C00W 120.2(5) . . ?
C012 C016 H016 119.9 . . ?
C018 C017 H017 119.5 . . ?
C01C C017 H017 119.5 . . ?
C01C C017 C018 121.0(5) . . ?
C011 C018 H018 120.4 . . ?
C017 C018 C011 119.2(5) . . ?
C017 C018 H018 120.4 . . ?
C00S C019 H019 119.5 . . ?
C00S C019 C01F 120.9(5) . . ?
C01F C019 H019 119.5 . . ?
C00U C01A H01A 120.2 . . ?
C01F C01A C00U 119.6(5) . . ?
C01F C01A H01A 120.2 . . ?
C010 C01B H01B 119.8 . . ?
C01D C01B C010 120.3(5) . . ?
C01D C01B H01B 119.8 . . ?
C014 C01C H01C 120.0 . . ?
C017 C01C C014 120.0(5) . . ?
C017 C01C H01C 120.0 . . ?
C01B C01D H01D 120.2 . . ?
C01E C01D C01B 119.6(5) . . ?
C01E C01D H01D 120.2 . . ?
C013 C01E H01E 119.7 . . ?
C01D C01E C013 120.6(6) . . ?
C01D C01E H01E 119.7 . . ?
C019 C01F H01F 119.7 . . ?
C01A C01F C019 120.6(5) . . ?
C01A C01F H01F 119.7 . . ?
F009 B01G F008 107.5(6) . . ?
F009 B01G F00F 108.2(5) . . ?
F00F B01G F008 108.1(4) . . ?
F00R B01G F008 111.3(5) . . ?
F00R B01G F009 111.8(5) . . ?
F00R B01G F00F 110.0(6) . . ?
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
Pd01 P002 2.2609(11) . ?
Pd01 P003 2.3018(10) . ?
Pd01 C00E 2.155(4) . ?
Pd01 C00N 2.275(4) . ?
Pd01 C00U 2.284(4) . ?
P002 C00A 1.812(4) . ?
P002 C00C 1.814(4) . ?
P002 C00D 1.837(4) . ?
P003 C00G 1.825(4) . ?
P003 C00H 1.809(4) . ?
P003 C00K 1.807(4) . ?
F004 C00P 1.347(5) . ?
F005 C00Q 1.349(5) . ?
F006 C00T 1.343(5) . ?
F007 C015 1.343(5) . ?
F008 B01G 1.387(7) . ?
F009 B01G 1.358(7) . ?
C00A C00I 1.390(5) . ?
C00A C00J 1.387(5) . ?
F00B C00Y 1.338(5) . ?
C00C C00M 1.378(6) . ?
C00C C00O 1.385(5) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00G 1.511(5) . ?
C00E H00E 0.9800 . ?
C00E C00L 1.463(5) . ?
C00E C00N 1.447(6) . ?
F00F B01G 1.371(7) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00H C011 1.378(6) . ?
C00H C014 1.367(6) . ?
C00I H00I 0.9300 . ?
C00I C00X 1.375(6) . ?
C00J H00J 0.9300 . ?
C00J C00Z 1.388(6) . ?
C00K C010 1.382(6) . ?
C00K C013 1.365(6) . ?
C00L C00P 1.384(6) . ?
C00L C00Q 1.385(5) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.376(6) . ?
C00N C00S 1.418(5) . ?
C00N C00U 1.417(5) . ?
C00O H00O 0.9300 . ?
C00O C012 1.383(6) . ?
C00P C015 1.367(6) . ?
C00Q C00T 1.372(6) . ?
F00R B01G 1.342(7) . ?
C00S H00S 0.9300 . ?
C00S C019 1.347(6) . ?
C00T C00Y 1.369(7) . ?
C00U H00U 0.9300 . ?
C00U C01A 1.405(6) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.362(7) . ?
C00V C00Z 1.367(7) . ?
C00W H00W 0.9300 . ?
C00W C016 1.380(7) . ?
C00X H00X 0.9300 . ?
C00Y C015 1.355(7) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C01B 1.388(7) . ?
C011 H011 0.9300 . ?
C011 C018 1.382(6) . ?
C012 H012 0.9300 . ?
C012 C016 1.355(7) . ?
C013 H013 0.9300 . ?
C013 C01E 1.380(7) . ?
C014 H014 0.9300 . ?
C014 C01C 1.403(6) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C018 1.360(8) . ?
C017 C01C 1.340(8) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01F 1.393(7) . ?
C01A H01A 0.9300 . ?
C01A C01F 1.350(7) . ?
C01B H01B 0.9300 . ?
C01B C01D 1.365(8) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01E 1.354(8) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
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
2.0000 -0.0000 29.0000 0.1685 -0.9923 0.0214
-2.0000 0.0000 -29.0000 -0.1685 0.9923 -0.0214
-0.0000 -14.0000 2.0000 -0.0144 -0.0117 0.9840
0.0000 14.0000 -2.0000 0.0144 0.0117 -0.9840
1.0000 -14.0000 1.0000 -0.1011 -0.0154 0.9772
-1.0000 14.0000 -1.0000 0.1011 0.0154 -0.9772
-12.0000 1.0000 7.0000 0.9881 0.2001 0.0064
-2.0000 1.0000 -29.0000 -0.1659 0.9886 -0.0915
11.0000 4.0000 -2.0000 -0.8442 -0.3419 -0.3457
