#------------------------------------------------------------------------------
#$Date: 2022-02-10 00:55:46 +0200 (Thu, 10 Feb 2022) $
#$Revision: 272887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129694.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_7129694
loop_
_publ_author_name
'Ponce-de-León, Jaime'
'Marcos-Ayuso, Guillermo'
'Casares, Juan A.'
'Espinet, Pablo'
_publ_section_title
;
 Pd/Cu bimetallic catalysis to access highly fluorinated biaryls from aryl
 halides and fluorinated arenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00141A
_journal_year                    2022
_chemical_formula_moiety         'C45 H49 F10 P Pd'
_chemical_formula_sum            'C45 H48.96 F10 P Pd'
_chemical_formula_weight         917.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-05 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.392(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2800(5)
_cell_length_b                   11.8689(3)
_cell_length_c                   17.7116(4)
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    294
_cell_measurement_theta_max      28.4460
_cell_measurement_theta_min      3.8340
_cell_volume                     4129.42(18)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  17.00   1.00   17.54    --  -10.48 -77.00-120.00   99
  2  ω     35.00 100.00   1.00   17.54    --   12.36-178.00 120.00   65
;
_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      0.0064676000
_diffrn_orient_matrix_UB_12      0.0503142000
_diffrn_orient_matrix_UB_13      0.0221956000
_diffrn_orient_matrix_UB_21      0.0249587000
_diffrn_orient_matrix_UB_22      -0.0283987000
_diffrn_orient_matrix_UB_23      0.0289157000
_diffrn_orient_matrix_UB_31      0.0252828000
_diffrn_orient_matrix_UB_32      0.0151490000
_diffrn_orient_matrix_UB_33      -0.0195481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17887
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.630
_diffrn_reflns_theta_min         3.413
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/n-hexane'
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0441
_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)+(0.0254P)²+1.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6266
_reflns_number_total             9636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00141a2.cif
_cod_data_source_block           7
_cod_database_code               7129694
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C45 H49 F10 P Pd'
_chemical_oxdiff_usercomment     colorless
_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 99.05
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 1*[Sof(C44)+Sof(H44A)+Sof(H44B)+Sof(H44C)+Sof(C46)+Sof(H46A)+Sof(H46B)+
 Sof(H46C)]=1 with esd of 1
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(H43A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(2)
 Sof(H43)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C19(H19), C13(H13), C40(H40), C37(H37), C43(H43), C43(H43A)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C18(H18A,H18B), C24(H24A,H24B), C14(H14A,H14B), C16(H16A,
 H16B), C23(H23A,H23B), C22(H22A,H22B), C17(H17A,H17B), C21(H21A,H21B),
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C33(H33), C35(H35), C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C45A(H45D,H45E,H45F),
 C46(H46A,H46B,H46C)
;
_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 1.069
_oxdiff_exptl_absorpt_empirical_full_min 0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.73517(2) 0.49373(2) 0.31721(2) 0.03290(8) Uani 1 1 d . . . . .
P1 P 0.84118(3) 0.48407(6) 0.28899(4) 0.03066(17) Uani 1 1 d . . . . .
F6 F 0.77665(10) 0.70213(17) 0.43256(12) 0.0628(6) Uani 1 1 d . . . . .
F10 F 0.78515(11) 0.30488(17) 0.44831(12) 0.0643(6) Uani 1 1 d . . . . .
F1 F 0.64520(11) 0.29113(18) 0.35695(14) 0.0742(7) Uani 1 1 d . . . . .
F5 F 0.63816(11) 0.68744(18) 0.36434(15) 0.0804(7) Uani 1 1 d . . . . .
F9 F 0.83965(12) 0.3198(2) 0.60086(13) 0.0895(8) Uani 1 1 d . . . . .
F7 F 0.83148(12) 0.7150(2) 0.58456(14) 0.0916(8) Uani 1 1 d . . . . .
F2 F 0.52873(12) 0.2830(2) 0.40077(16) 0.0983(9) Uani 1 1 d . . . . .
F3 F 0.46465(10) 0.4748(2) 0.42433(15) 0.0996(9) Uani 1 1 d . . . . .
C19 C 0.90459(14) 0.5971(2) 0.32046(17) 0.0364(7) Uani 1 1 d . . . . .
H19 H 0.937709 0.589731 0.288797 0.044 Uiso 1 1 calc R U . . .
C13 C 0.88836(14) 0.3538(2) 0.32609(17) 0.0345(7) Uani 1 1 d . . . . .
H13 H 0.899344 0.359207 0.383072 0.041 Uiso 1 1 calc R U . . .
F4 F 0.52328(12) 0.6770(2) 0.41043(17) 0.1032(9) Uani 1 1 d . . . . .
F8 F 0.86339(14) 0.5252(3) 0.67101(13) 0.1119(10) Uani 1 1 d . . . . .
C7 C 0.77814(14) 0.5025(3) 0.43245(16) 0.0368(7) Uani 1 1 d . . . . .
C20 C 0.94474(15) 0.5881(3) 0.40597(18) 0.0453(8) Uani 1 1 d . . . . .
H20A H 0.913310 0.587694 0.439267 0.054 Uiso 1 1 calc R U . . .
H20B H 0.969861 0.517729 0.413842 0.054 Uiso 1 1 calc R U . . .
C25 C 0.82592(14) 0.4827(2) 0.18360(16) 0.0323(6) Uani 1 1 d . . . . .
C30 C 0.75821(14) 0.4804(3) 0.14009(17) 0.0377(7) Uani 1 1 d . . . . .
C31 C 0.69596(14) 0.4804(3) 0.17335(17) 0.0407(8) Uani 1 1 d . . . . .
C26 C 0.87799(15) 0.4873(3) 0.14473(18) 0.0402(7) Uani 1 1 d . . . . .
H26 H 0.923053 0.489339 0.173586 0.048 Uiso 1 1 calc R U . . .
C18 C 0.95620(14) 0.3351(3) 0.30469(19) 0.0442(8) Uani 1 1 d . . . . .
H18A H 0.947929 0.323534 0.248902 0.053 Uiso 1 1 calc R U . . .
H18B H 0.984568 0.401464 0.318343 0.053 Uiso 1 1 calc R U . . .
C12 C 0.79553(16) 0.4086(3) 0.4790(2) 0.0453(8) Uani 1 1 d . . . . .
C24 C 0.87107(16) 0.7120(3) 0.30174(19) 0.0450(8) Uani 1 1 d . . . . .
H24A H 0.852837 0.718024 0.245811 0.054 Uiso 1 1 calc R U . . .
H24B H 0.833257 0.717635 0.325996 0.054 Uiso 1 1 calc R U . . .
C8 C 0.79072(16) 0.6044(3) 0.4712(2) 0.0455(8) Uani 1 1 d . . . . .
C27 C 0.86390(16) 0.4888(3) 0.06458(18) 0.0487(8) Uani 1 1 d . . . . .
H27 H 0.899050 0.492345 0.039492 0.058 Uiso 1 1 calc R U . . .
C36 C 0.66283(15) 0.5860(3) 0.17641(18) 0.0464(8) Uani 1 1 d . . . . .
C1 C 0.64596(14) 0.4897(3) 0.35506(17) 0.0388(7) Uani 1 1 d . . . . .
C32 C 0.65872(15) 0.3786(3) 0.17064(19) 0.0478(8) Uani 1 1 d . . . . .
C6 C 0.61342(17) 0.5834(3) 0.3724(2) 0.0522(9) Uani 1 1 d . . . . .
C2 C 0.61630(16) 0.3897(3) 0.3685(2) 0.0488(9) Uani 1 1 d . . . . .
C14 C 0.84486(16) 0.2488(3) 0.3050(2) 0.0466(8) Uani 1 1 d . . . . .
H14A H 0.835821 0.235652 0.249330 0.056 Uiso 1 1 calc R U . . .
H14B H 0.801591 0.260033 0.318000 0.056 Uiso 1 1 calc R U . . .
C34 C 0.55714(15) 0.4879(4) 0.17316(19) 0.0577(11) Uani 1 1 d . . . . .
C40 C 0.69529(17) 0.6968(3) 0.1644(2) 0.0543(9) Uani 1 1 d . . . . .
H40 H 0.743631 0.682289 0.168578 0.065 Uiso 1 1 calc R U . . .
C5 C 0.55379(18) 0.5802(4) 0.3970(2) 0.0636(11) Uani 1 1 d . . . . .
C9 C 0.81946(18) 0.6127(4) 0.5507(2) 0.0611(11) Uani 1 1 d . . . . .
C16 C 0.94983(18) 0.1281(3) 0.3319(2) 0.0646(11) Uani 1 1 d . . . . .
H16A H 0.973148 0.067038 0.364152 0.078 Uiso 1 1 calc R U . . .
H16B H 0.943579 0.106331 0.277787 0.078 Uiso 1 1 calc R U . . .
C23 C 0.91960(19) 0.8100(3) 0.3294(2) 0.0592(10) Uani 1 1 d . . . . .
H23A H 0.952304 0.813806 0.297730 0.071 Uiso 1 1 calc R U . . .
H23B H 0.894020 0.879911 0.322426 0.071 Uiso 1 1 calc R U . . .
C22 C 0.9573(2) 0.7978(3) 0.4143(2) 0.0663(11) Uani 1 1 d . . . . .
H22A H 0.989833 0.858732 0.428829 0.080 Uiso 1 1 calc R U . . .
H22B H 0.925174 0.802856 0.446665 0.080 Uiso 1 1 calc R U . . .
C17 C 0.99319(16) 0.2327(3) 0.3477(2) 0.0523(9) Uani 1 1 d . . . . .
H17A H 1.034864 0.220165 0.331395 0.063 Uiso 1 1 calc R U . . .
H17B H 1.005430 0.247699 0.403265 0.063 Uiso 1 1 calc R U . . .
C33 C 0.59018(16) 0.3864(4) 0.17169(19) 0.0563(10) Uani 1 1 d . . . . .
H33 H 0.565651 0.320161 0.171394 0.068 Uiso 1 1 calc R U . . .
C11 C 0.82432(18) 0.4153(4) 0.5587(2) 0.0615(11) Uani 1 1 d . . . . .
C3 C 0.55683(18) 0.3829(4) 0.3920(2) 0.0612(10) Uani 1 1 d . . . . .
C35 C 0.59421(16) 0.5849(4) 0.1776(2) 0.0577(10) Uani 1 1 d . . . . .
H35 H 0.572828 0.653218 0.181571 0.069 Uiso 1 1 calc R U . . .
C21 C 0.99416(17) 0.6863(3) 0.4285(2) 0.0572(10) Uani 1 1 d . . . . .
H21A H 1.017664 0.680106 0.483217 0.069 Uiso 1 1 calc R U . . .
H21B H 1.027937 0.682896 0.398271 0.069 Uiso 1 1 calc R U . . .
C15 C 0.88049(18) 0.1462(3) 0.3486(2) 0.0624(10) Uani 1 1 d . . . . .
H15A H 0.886188 0.156773 0.404176 0.075 Uiso 1 1 calc R U . . .
H15B H 0.852491 0.079895 0.332903 0.075 Uiso 1 1 calc R U . . .
C4 C 0.52500(17) 0.4791(4) 0.4051(2) 0.0643(11) Uani 1 1 d . . . . .
C28 C 0.79732(18) 0.4850(3) 0.0221(2) 0.0605(10) Uani 1 1 d . . . . .
H28 H 0.787306 0.485194 -0.032033 0.073 Uiso 1 1 calc R U . . .
C37 C 0.68727(18) 0.2661(3) 0.1541(2) 0.0577(10) Uani 1 1 d . . . . .
H37 H 0.736534 0.274960 0.161708 0.069 Uiso 1 1 calc R U . . .
C29 C 0.74571(16) 0.4811(3) 0.05910(19) 0.0582(10) Uani 1 1 d . . . . .
H29 H 0.700944 0.478766 0.029340 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8356(2) 0.5178(4) 0.5940(2) 0.0696(12) Uani 1 1 d . . . . .
C42 C 0.6639(2) 0.7415(4) 0.0814(2) 0.0775(13) Uani 1 1 d . . . . .
H42A H 0.671881 0.688211 0.043860 0.116 Uiso 1 1 calc R U . . .
H42B H 0.684506 0.812255 0.074445 0.116 Uiso 1 1 calc R U . . .
H42C H 0.615783 0.751681 0.074309 0.116 Uiso 1 1 calc R U . . .
C41 C 0.6911(2) 0.7872(3) 0.2247(2) 0.0747(12) Uani 1 1 d . . . . .
H41A H 0.644243 0.806186 0.220281 0.112 Uiso 1 1 calc R U . . .
H41B H 0.715350 0.853144 0.215524 0.112 Uiso 1 1 calc R U . . .
H41C H 0.710950 0.758932 0.276115 0.112 Uiso 1 1 calc R U . . .
C38 C 0.6755(2) 0.1718(3) 0.2082(3) 0.0785(13) Uani 1 1 d . . . . .
H38A H 0.692486 0.194840 0.261492 0.118 Uiso 1 1 calc R U . . .
H38B H 0.699045 0.105078 0.198836 0.118 Uiso 1 1 calc R U . . .
H38C H 0.627679 0.156284 0.198322 0.118 Uiso 1 1 calc R U . . .
C39 C 0.6573(2) 0.2302(4) 0.0691(2) 0.0825(13) Uani 1 1 d . . . . .
H39A H 0.608620 0.226433 0.058968 0.124 Uiso 1 1 calc R U . . .
H39B H 0.674865 0.157489 0.060451 0.124 Uiso 1 1 calc R U . . .
H39C H 0.669780 0.284236 0.034747 0.124 Uiso 1 1 calc R U . . .
C43 C 0.48048(17) 0.4928(6) 0.1638(2) 0.0955(18) Uani 1 1 d . . . . .
H43 H 0.466181 0.570357 0.170126 0.115 Uiso 0.588(9) 1 calc R U P A 1
H43A H 0.468454 0.414260 0.171135 0.115 Uiso 0.412(9) 1 calc R U P A 2
C44 C 0.4455(12) 0.448(4) 0.0783(15) 0.081(7) Uani 0.38(4) 1 d . . P A 1
H44A H 0.464482 0.376174 0.070441 0.122 Uiso 0.38(4) 1 calc R U P A 1
H44B H 0.453547 0.500707 0.040442 0.122 Uiso 0.38(4) 1 calc R U P A 1
H44C H 0.397365 0.440261 0.072526 0.122 Uiso 0.38(4) 1 calc R U P A 1
C45 C 0.4501(3) 0.4212(8) 0.2035(4) 0.075(3) Uani 0.588(9) 1 d . . P A 1
H45A H 0.401878 0.434614 0.189805 0.113 Uiso 0.588(9) 1 calc R U P A 1
H45B H 0.467778 0.433021 0.258472 0.113 Uiso 0.588(9) 1 calc R U P A 1
H45C H 0.458886 0.345079 0.190642 0.113 Uiso 0.588(9) 1 calc R U P A 1
C45A C 0.4505(5) 0.5467(13) 0.2067(6) 0.083(5) Uani 0.412(9) 1 d . . P A 2
H45D H 0.479006 0.549991 0.258757 0.125 Uiso 0.412(9) 1 calc R U P A 2
H45E H 0.408563 0.509448 0.207210 0.125 Uiso 0.412(9) 1 calc R U P A 2
H45F H 0.440947 0.621766 0.186777 0.125 Uiso 0.412(9) 1 calc R U P A 2
C46 C 0.4446(6) 0.516(3) 0.0772(8) 0.082(6) Uani 0.62(4) 1 d . . P A 2
H46A H 0.468342 0.575113 0.057646 0.123 Uiso 0.62(4) 1 calc R U P A 2
H46B H 0.398479 0.539039 0.073064 0.123 Uiso 0.62(4) 1 calc R U P A 2
H46C H 0.444949 0.448965 0.047117 0.123 Uiso 0.62(4) 1 calc R U P A 2
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'
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 -1 2 0.1245
5 1 -2 0.1515
-1 0 5 0.0600
1 0 -5 0.0850
2 -5 0 0.0821
-2 5 0 0.0951
-5 -1 0 0.1191
5 1 0 0.1491
-1 0 -1 0.1134
5 -1 -3 0.1328
5 4 -4 0.1178
-5 -3 -3 0.1166
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
P1 Pd1 C31 81.58(7) . . ?
C7 Pd1 P1 91.73(8) . . ?
C7 Pd1 C31 173.29(10) . . ?
C7 Pd1 C1 82.33(11) . . ?
C1 Pd1 P1 172.57(8) . . ?
C1 Pd1 C31 104.32(10) . . ?
C19 P1 Pd1 120.71(10) . . ?
C19 P1 C13 103.89(13) . . ?
C13 P1 Pd1 112.86(9) . . ?
C25 P1 Pd1 106.91(9) . . ?
C25 P1 C19 104.18(13) . . ?
C25 P1 C13 107.38(13) . . ?
P1 C19 H19 106.7 . . ?
C20 C19 P1 114.0(2) . . ?
C20 C19 H19 106.7 . . ?
C24 C19 P1 110.2(2) . . ?
C24 C19 H19 106.7 . . ?
C24 C19 C20 112.1(3) . . ?
P1 C13 H13 106.0 . . ?
C18 C13 P1 116.8(2) . . ?
C18 C13 H13 106.0 . . ?
C14 C13 P1 112.4(2) . . ?
C14 C13 H13 106.0 . . ?
C14 C13 C18 108.8(2) . . ?
C12 C7 Pd1 123.1(2) . . ?
C12 C7 C8 115.0(3) . . ?
C8 C7 Pd1 121.9(2) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.0(3) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C30 C25 P1 117.4(2) . . ?
C26 C25 P1 123.4(2) . . ?
C26 C25 C30 119.2(3) . . ?
C25 C30 C31 125.7(3) . . ?
C29 C30 C25 118.0(3) . . ?
C29 C30 C31 116.3(3) . . ?
C30 C31 Pd1 108.26(18) . . ?
C36 C31 Pd1 86.48(19) . . ?
C36 C31 C30 117.3(3) . . ?
C32 C31 Pd1 97.0(2) . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 C36 119.8(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 C13 110.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
F10 C12 C7 120.5(3) . . ?
F10 C12 C11 116.7(3) . . ?
C7 C12 C11 122.8(4) . . ?
C19 C24 H24A 108.9 . . ?
C19 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C23 C24 C19 113.3(3) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
F6 C8 C7 120.9(3) . . ?
F6 C8 C9 116.0(3) . . ?
C7 C8 C9 123.0(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C31 C36 C40 122.2(3) . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C40 118.7(3) . . ?
C6 C1 Pd1 124.1(2) . . ?
C6 C1 C2 114.0(3) . . ?
C2 C1 Pd1 121.9(2) . . ?
C31 C32 C37 122.1(3) . . ?
C33 C32 C31 117.7(3) . . ?
C33 C32 C37 119.4(3) . . ?
F5 C6 C1 120.4(3) . . ?
F5 C6 C5 115.7(3) . . ?
C1 C6 C5 123.9(3) . . ?
F1 C2 C1 119.8(3) . . ?
F1 C2 C3 116.3(3) . . ?
C3 C2 C1 123.9(3) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.0(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C33 C34 C43 121.2(4) . . ?
C35 C34 C33 118.2(3) . . ?
C35 C34 C43 120.4(4) . . ?
C36 C40 H40 107.4 . . ?
C36 C40 C42 110.0(3) . . ?
C36 C40 C41 114.3(3) . . ?
C42 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C41 C40 C42 110.0(3) . . ?
F4 C5 C6 120.4(4) . . ?
F4 C5 C4 120.3(3) . . ?
C4 C5 C6 119.3(4) . . ?
F7 C9 C8 120.0(4) . . ?
F7 C9 C10 120.3(4) . . ?
C10 C9 C8 119.8(4) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C17 C16 C15 111.8(3) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 111.8(3) . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 C23 110.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 C18 111.8(3) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C32 C33 H33 118.4 . . ?
C34 C33 C32 123.2(3) . . ?
C34 C33 H33 118.4 . . ?
F9 C11 C12 119.6(4) . . ?
F9 C11 C10 120.5(4) . . ?
C10 C11 C12 119.9(4) . . ?
F2 C3 C2 121.2(4) . . ?
F2 C3 C4 119.3(3) . . ?
C4 C3 C2 119.5(4) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 C36 122.8(4) . . ?
C34 C35 H35 118.6 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 C20 111.1(3) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 C14 111.0(3) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
F3 C4 C5 120.1(4) . . ?
F3 C4 C3 120.6(4) . . ?
C5 C4 C3 119.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C32 C37 H37 107.8 . . ?
C32 C37 C38 113.5(3) . . ?
C32 C37 C39 110.9(3) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 109.0(3) . . ?
C39 C37 H37 107.8 . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 H29 119.0 . . ?
F8 C10 C9 120.1(4) . . ?
F8 C10 C11 120.3(4) . . ?
C9 C10 C11 119.5(3) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C43 H43 110.3 . . ?
C34 C43 H43A 103.3 . . ?
C34 C43 C44 106.9(9) . . ?
C34 C43 C46 109.2(6) . . ?
C44 C43 H43 110.3 . . ?
C45 C43 C34 120.5(5) . . ?
C45 C43 H43 110.3 . . ?
C45 C43 C44 97.6(18) . . ?
C45A C43 C34 126.0(6) . . ?
C45A C43 H43A 103.3 . . ?
C45A C43 C46 109.1(12) . . ?
C46 C43 H43A 103.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45A H45D 109.5 . . ?
C43 C45A H45E 109.5 . . ?
C43 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 P1 2.3278(7) . ?
Pd1 C7 2.013(3) . ?
Pd1 C31 2.478(3) . ?
Pd1 C1 2.080(3) . ?
P1 C19 1.846(3) . ?
P1 C13 1.851(3) . ?
P1 C25 1.815(3) . ?
F6 C8 1.341(4) . ?
F10 C12 1.341(4) . ?
F1 C2 1.347(4) . ?
F5 C6 1.354(4) . ?
F9 C11 1.350(4) . ?
F7 C9 1.349(4) . ?
F2 C3 1.341(4) . ?
F3 C4 1.351(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.535(4) . ?
C19 C24 1.523(4) . ?
C13 H13 0.9800 . ?
C13 C18 1.531(4) . ?
C13 C14 1.519(4) . ?
F4 C5 1.354(4) . ?
F8 C10 1.342(4) . ?
C7 C12 1.380(4) . ?
C7 C8 1.382(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.524(4) . ?
C25 C30 1.398(4) . ?
C25 C26 1.398(4) . ?
C30 C31 1.520(4) . ?
C30 C29 1.393(4) . ?
C31 C36 1.430(4) . ?
C31 C32 1.419(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.528(4) . ?
C12 C11 1.389(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.523(4) . ?
C8 C9 1.387(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(4) . ?
C36 C40 1.509(5) . ?
C36 C35 1.397(4) . ?
C1 C6 1.366(4) . ?
C1 C2 1.377(4) . ?
C32 C33 1.398(4) . ?
C32 C37 1.513(5) . ?
C6 C5 1.384(4) . ?
C2 C3 1.372(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(4) . ?
C34 C33 1.382(5) . ?
C34 C35 1.367(5) . ?
C34 C43 1.523(4) . ?
C40 H40 0.9800 . ?
C40 C42 1.544(5) . ?
C40 C41 1.531(5) . ?
C5 C4 1.357(5) . ?
C9 C10 1.357(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.507(5) . ?
C16 C15 1.523(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.516(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.510(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C33 H33 0.9300 . ?
C11 C10 1.361(6) . ?
C3 C4 1.360(5) . ?
C35 H35 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.366(4) . ?
C37 H37 0.9800 . ?
C37 C38 1.530(5) . ?
C37 C39 1.538(5) . ?
C29 H29 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 C44 1.60(2) . ?
C43 C45 1.346(8) . ?
C43 C45A 1.259(10) . ?
C43 C46 1.552(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C19 C20 80.9(2) . . . . ?
Pd1 P1 C19 C24 -46.1(2) . . . . ?
Pd1 P1 C13 C18 175.17(19) . . . . ?
Pd1 P1 C13 C14 48.4(2) . . . . ?
Pd1 P1 C25 C30 -3.8(3) . . . . ?
Pd1 P1 C25 C26 174.2(2) . . . . ?
Pd1 C7 C12 F10 1.1(4) . . . . ?
Pd1 C7 C12 C11 -179.1(2) . . . . ?
Pd1 C7 C8 F6 -2.2(4) . . . . ?
Pd1 C7 C8 C9 179.1(2) . . . . ?
Pd1 C31 C36 C40 95.5(3) . . . . ?
Pd1 C31 C36 C35 -95.2(3) . . . . ?
Pd1 C31 C32 C33 89.4(3) . . . . ?
Pd1 C31 C32 C37 -100.3(3) . . . . ?
Pd1 C1 C6 F5 0.9(5) . . . . ?
Pd1 C1 C6 C5 179.5(3) . . . . ?
Pd1 C1 C2 F1 -0.1(4) . . . . ?
Pd1 C1 C2 C3 -178.6(3) . . . . ?
P1 C19 C20 C21 -177.9(2) . . . . ?
P1 C19 C24 C23 177.4(2) . . . . ?
P1 C13 C18 C17 172.8(2) . . . . ?
P1 C13 C14 C15 -169.5(2) . . . . ?
P1 C25 C30 C31 0.8(4) . . . . ?
P1 C25 C30 C29 179.0(2) . . . . ?
P1 C25 C26 C27 -178.4(2) . . . . ?
F6 C8 C9 F7 0.1(5) . . . . ?
F6 C8 C9 C10 -179.6(3) . . . . ?
F10 C12 C11 F9 -0.6(5) . . . . ?
F10 C12 C11 C10 -179.3(3) . . . . ?
F1 C2 C3 F2 -1.6(5) . . . . ?
F1 C2 C3 C4 179.7(3) . . . . ?
F5 C6 C5 F4 0.9(5) . . . . ?
F5 C6 C5 C4 178.8(3) . . . . ?
F9 C11 C10 F8 1.2(6) . . . . ?
F9 C11 C10 C9 -179.6(3) . . . . ?
F7 C9 C10 F8 0.4(6) . . . . ?
F7 C9 C10 C11 -178.8(3) . . . . ?
F2 C3 C4 F3 -2.1(6) . . . . ?
F2 C3 C4 C5 179.3(3) . . . . ?
C19 P1 C13 C18 -52.4(3) . . . . ?
C19 P1 C13 C14 -179.1(2) . . . . ?
C19 P1 C25 C30 -132.7(2) . . . . ?
C19 P1 C25 C26 45.3(3) . . . . ?
C19 C20 C21 C22 57.0(4) . . . . ?
C19 C24 C23 C22 -51.0(4) . . . . ?
C13 P1 C19 C20 -46.8(2) . . . . ?
C13 P1 C19 C24 -173.8(2) . . . . ?
C13 P1 C25 C30 117.6(2) . . . . ?
C13 P1 C25 C26 -64.4(3) . . . . ?
C13 C18 C17 C16 56.2(4) . . . . ?
C13 C14 C15 C16 -57.2(4) . . . . ?
F4 C5 C4 F3 2.0(6) . . . . ?
F4 C5 C4 C3 -179.4(4) . . . . ?
C7 C12 C11 F9 179.6(3) . . . . ?
C7 C12 C11 C10 0.8(5) . . . . ?
C7 C8 C9 F7 178.8(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C20 C19 C24 C23 49.3(4) . . . . ?
C25 P1 C19 C20 -159.2(2) . . . . ?
C25 P1 C19 C24 73.8(2) . . . . ?
C25 P1 C13 C18 57.6(2) . . . . ?
C25 P1 C13 C14 -69.2(2) . . . . ?
C25 C30 C31 Pd1 2.5(4) . . . . ?
C25 C30 C31 C36 98.0(4) . . . . ?
C25 C30 C31 C32 -106.3(4) . . . . ?
C25 C30 C29 C28 -0.6(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
C30 C31 C36 C40 -13.2(4) . . . . ?
C30 C31 C36 C35 156.0(3) . . . . ?
C30 C31 C32 C33 -155.5(3) . . . . ?
C30 C31 C32 C37 14.8(5) . . . . ?
C31 C30 C29 C28 177.7(3) . . . . ?
C31 C36 C40 C42 102.3(4) . . . . ?
C31 C36 C40 C41 -133.4(3) . . . . ?
C31 C36 C35 C34 -2.4(5) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C31 C32 C37 C38 135.5(3) . . . . ?
C31 C32 C37 C39 -101.4(4) . . . . ?
C26 C25 C30 C31 -177.3(3) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C18 C13 C14 C15 59.6(3) . . . . ?
C12 C7 C8 F6 179.5(3) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C12 C11 C10 F8 179.9(3) . . . . ?
C12 C11 C10 C9 -0.9(6) . . . . ?
C24 C19 C20 C21 -51.9(3) . . . . ?
C24 C23 C22 C21 55.3(4) . . . . ?
C8 C7 C12 F10 179.4(3) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 F8 -179.9(3) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C27 C28 C29 C30 -0.2(6) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
C36 C31 C32 C37 169.8(3) . . . . ?
C1 C6 C5 F4 -177.7(3) . . . . ?
C1 C6 C5 C4 0.2(6) . . . . ?
C1 C2 C3 F2 177.0(3) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C32 C31 C36 C40 -168.4(3) . . . . ?
C32 C31 C36 C35 0.8(5) . . . . ?
C6 C1 C2 F1 -177.2(3) . . . . ?
C6 C1 C2 C3 4.3(5) . . . . ?
C6 C5 C4 F3 -175.9(3) . . . . ?
C6 C5 C4 C3 2.7(6) . . . . ?
C2 C1 C6 F5 177.9(3) . . . . ?
C2 C1 C6 C5 -3.5(5) . . . . ?
C2 C3 C4 F3 176.6(3) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C14 C13 C18 C17 -58.7(3) . . . . ?
C40 C36 C35 C34 167.2(3) . . . . ?
C23 C22 C21 C20 -58.8(4) . . . . ?
C17 C16 C15 C14 53.4(4) . . . . ?
C33 C32 C37 C38 -54.4(4) . . . . ?
C33 C32 C37 C39 68.7(4) . . . . ?
C33 C34 C35 C36 3.6(5) . . . . ?
C33 C34 C43 C44 -64.2(19) . . . . ?
C33 C34 C43 C45 45.6(7) . . . . ?
C33 C34 C43 C45A 131.6(10) . . . . ?
C33 C34 C43 C46 -95.5(14) . . . . ?
C35 C36 C40 C42 -66.9(4) . . . . ?
C35 C36 C40 C41 57.4(4) . . . . ?
C35 C34 C33 C32 -3.3(5) . . . . ?
C35 C34 C43 C44 111.0(19) . . . . ?
C35 C34 C43 C45 -139.1(6) . . . . ?
C35 C34 C43 C45A -53.1(11) . . . . ?
C35 C34 C43 C46 79.8(14) . . . . ?
C15 C16 C17 C18 -53.2(4) . . . . ?
C37 C32 C33 C34 -168.8(3) . . . . ?
C29 C30 C31 Pd1 -175.7(2) . . . . ?
C29 C30 C31 C36 -80.2(4) . . . . ?
C29 C30 C31 C32 75.5(4) . . . . ?
C43 C34 C33 C32 172.1(3) . . . . ?
C43 C34 C35 C36 -171.8(3) . . . . ?
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
-5.0000 -1.0000 2.0000 -0.0383 -0.0386 -0.1807
5.0000 1.0000 -2.0000 0.0383 0.0386 0.1807
-1.0000 -0.0000 5.0000 0.1045 0.1196 -0.1230
1.0000 0.0000 -5.0000 -0.1045 -0.1196 0.1230
2.0000 -5.0000 -0.0000 -0.2386 0.1919 -0.0252
-2.0000 5.0000 0.0000 0.2386 -0.1919 0.0252
-5.0000 -1.0000 -0.0000 -0.0827 -0.0964 -0.1416
5.0000 1.0000 0.0000 0.0827 0.0964 0.1416
-1.0000 0.0000 -1.0000 -0.0287 -0.0539 -0.0057
5.0000 -1.0000 -3.0000 -0.0846 0.0664 0.1699
5.0000 4.0000 -4.0000 0.1448 -0.1045 0.2652
-5.0000 -3.0000 -3.0000 -0.2499 -0.1263 -0.1132
