#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:33:57 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569225.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_1569225
loop_
_publ_author_name
'Fernández-Moyano, Sara'
'Salamanca, Vanesa'
'Albéniz, Ana C'
_publ_section_title
;
 Palladium mono-N-protected amino acid complexes: experimental
 validation of the ligand cooperation model in C-H activation.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6688
_journal_page_last               6694
_journal_paper_doi               10.1039/d3sc02076b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C14 H11 F5 N2 O2 Pd'
_chemical_formula_sum            'C14 H10 F5 N2 O2 Pd'
_chemical_formula_weight         439.64
_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             2021-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-04-11 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.490(6)
_cell_angle_beta                 107.025(6)
_cell_angle_gamma                100.307(6)
_cell_formula_units_Z            4
_cell_length_a                   10.0930(7)
_cell_length_b                   11.7688(8)
_cell_length_c                   14.7684(9)
_cell_measurement_reflns_used    3718
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      26.8100
_cell_measurement_theta_min      4.0380
_cell_volume                     1529.8(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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  62.00   1.00   18.83    --  -10.64  57.00 -30.00   96
  2  ω    -76.00  15.00   1.00   18.83    --  -10.64 -57.00-180.00   91
  3  ω     35.00 101.00   1.00   18.83    --   12.51 178.00-180.00   66
;
_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      -0.0372833000
_diffrn_orient_matrix_UB_12      0.0425935000
_diffrn_orient_matrix_UB_13      0.0170026000
_diffrn_orient_matrix_UB_21      0.0314203000
_diffrn_orient_matrix_UB_22      0.0403527000
_diffrn_orient_matrix_UB_23      -0.0202854000
_diffrn_orient_matrix_UB_31      -0.0594195000
_diffrn_orient_matrix_UB_32      -0.0304079000
_diffrn_orient_matrix_UB_33      -0.0472826000
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10727
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0434
_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)+(0.0357P)²+0.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5081
_reflns_number_total             7020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02076b2.cif
_cod_data_source_block           exp_576
_cod_depositor_comments
'Adding full bibliography for 1569224--1569228.cif.'
_cod_original_cell_volume        1529.75(19)
_cod_database_code               1569225
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C14 H10 F5 N2 O2 Pd'
_chemical_oxdiff_usercomment     'colourless block'
_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 98.55
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00C(H00C), N00F(H00g)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00a,H00b), C00N(H00h,H00i)
2.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00T(H00T), C00V(H00V), C00X(H00X), C010(H010),
 C011(H011), C017(H017), C018(H018), C019(H019)
2.d Idealised Me refined as rotating group:
 C00R(H00d,H00e,H00f), C00Z(H00j,H00k,H00l)
;
_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 2.002
_oxdiff_exptl_absorpt_empirical_full_min 0.654
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 0.42638(4) 0.80656(3) 0.63257(2) 0.03411(10) Uani 1 1 d . . . . .
Pd02 Pd 0.41714(4) 0.71534(3) 0.17175(2) 0.03532(11) Uani 1 1 d . . . . .
O003 O 0.5736(3) 0.9608(3) 0.6427(2) 0.0439(8) Uani 1 1 d . . . . .
O004 O 0.5327(4) 0.6483(3) 0.2748(2) 0.0458(8) Uani 1 1 d . . . . .
F005 F 0.2410(4) 0.5593(3) 0.4429(2) 0.0688(9) Uani 1 1 d . . . . .
F006 F 0.0816(4) 0.3431(3) 0.4268(2) 0.0757(9) Uani 1 1 d . . . . .
F007 F 0.3275(4) 0.7229(3) 0.7958(2) 0.0702(9) Uani 1 1 d . . . . .
O008 O 0.5954(4) 0.6775(3) 0.4390(2) 0.0510(9) Uani 1 1 d . . . . .
O009 O 0.8096(4) 1.0497(3) 0.6996(3) 0.0598(10) Uani 1 1 d . . . . .
F00A F 0.5058(4) 0.9700(3) 0.1504(2) 0.0805(11) Uani 1 1 d . . . . .
N00B N 0.2726(4) 0.8983(3) 0.6248(3) 0.0381(9) Uani 1 1 d . . . . .
N00C N 0.5993(4) 0.7369(3) 0.6404(3) 0.0381(9) Uani 1 1 d . . . . .
H00C H 0.5952 0.7022 0.5701 0.046 Uiso 1 1 calc R . . . .
N00D N 0.5413(4) 0.6834(4) 0.0860(3) 0.0394(9) Uani 1 1 d . . . . .
F00E F 0.1622(4) 0.5057(4) 0.7764(3) 0.0902(12) Uani 1 1 d . . . . .
N00F N 0.3058(4) 0.7394(3) 0.2675(2) 0.0371(8) Uani 1 1 d . . . . .
H00G H 0.2712 0.8125 0.2697 0.045 Uiso 1 1 calc R . . . .
F00G F 0.0395(4) 0.3139(3) 0.5931(3) 0.0841(11) Uani 1 1 d . . . . .
F00H F 0.0964(4) 0.6167(4) -0.0022(3) 0.1000(14) Uani 1 1 d . . . . .
C00I C 0.5226(5) 0.6907(4) 0.3621(3) 0.0371(10) Uani 1 1 d . . . . .
C00J C 0.7059(5) 0.9618(5) 0.6772(3) 0.0416(11) Uani 1 1 d . . . . .
C00K C 0.2927(5) 0.6508(4) 0.6200(3) 0.0389(10) Uani 1 1 d . . . . .
C00L C 0.2244(5) 0.5497(4) 0.5288(3) 0.0410(11) Uani 1 1 d . . . . .
C00M C 0.7301(5) 0.8450(4) 0.6951(4) 0.0431(11) Uani 1 1 d . . . . .
H00A H 0.8074 0.8247 0.6729 0.052 Uiso 1 1 calc R . . . .
H00B H 0.7611 0.8618 0.7677 0.052 Uiso 1 1 calc R . . . .
C00N C 0.4140(5) 0.7640(4) 0.3695(3) 0.0366(10) Uani 1 1 d . . . . .
H00H H 0.3640 0.7420 0.4115 0.044 Uiso 1 1 calc R . . . .
H00I H 0.4653 0.8523 0.4024 0.044 Uiso 1 1 calc R . . . .
C00O C 0.1961(5) 0.9077(5) 0.6853(4) 0.0469(12) Uani 1 1 d . . . . .
H00O H 0.2005 0.8594 0.7251 0.056 Uiso 1 1 calc R . . . .
C00P C 0.3055(5) 0.7911(4) 0.0823(3) 0.0382(10) Uani 1 1 d . . . . .
C00Q C 0.2672(5) 0.9693(5) 0.5686(4) 0.0461(12) Uani 1 1 d . . . . .
H00Q H 0.3205 0.9630 0.5264 0.055 Uiso 1 1 calc R . . . .
C00R C 0.6148(6) 0.6379(5) 0.6824(4) 0.0562(14) Uani 1 1 d . . . . .
H00D H 0.6154 0.6661 0.7506 0.084 Uiso 1 1 calc GR . . . .
H00E H 0.7040 0.6195 0.6833 0.084 Uiso 1 1 calc GR . . . .
H00F H 0.5349 0.5641 0.6402 0.084 Uiso 1 1 calc GR . . . .
F00S F 0.3599(6) 1.0807(4) 0.0389(3) 0.1257(18) Uani 1 1 d . . . . .
C00T C 0.1851(5) 1.0517(5) 0.5713(4) 0.0546(14) Uani 1 1 d . . . . .
H00T H 0.1836 1.1006 0.5321 0.065 Uiso 1 1 calc R . . . .
C00U C 0.1422(5) 0.4383(5) 0.5182(4) 0.0492(12) Uani 1 1 d . . . . .
C00V C 0.4889(6) 0.6406(5) -0.0162(3) 0.0485(12) Uani 1 1 d . . . . .
H00V H 0.3919 0.6309 -0.0509 0.058 Uiso 1 1 calc R . . . .
F00W F -0.0428(4) 0.7274(6) -0.1169(3) 0.145(2) Uani 1 1 d . . . . .
C00X C 0.1059(5) 1.0598(5) 0.6331(4) 0.0556(14) Uani 1 1 d . . . . .
H00X H 0.0496 1.1144 0.6362 0.067 Uiso 1 1 calc R . . . .
C00Y C 0.2677(5) 0.6302(5) 0.7020(3) 0.0463(12) Uani 1 1 d . . . . .
C00Z C 0.1814(5) 0.6297(5) 0.2366(4) 0.0533(13) Uani 1 1 d . . . . .
H00J H 0.1164 0.6125 0.1687 0.080 Uiso 1 1 calc GR . . . .
H00K H 0.1314 0.6463 0.2831 0.080 Uiso 1 1 calc GR . . . .
H00L H 0.2156 0.5589 0.2379 0.080 Uiso 1 1 calc GR . . . .
C010 C 0.1106(5) 0.9868(5) 0.6903(4) 0.0540(13) Uani 1 1 d . . . . .
H010 H 0.0567 0.9906 0.7320 0.065 Uiso 1 1 calc R . . . .
C011 C 0.6805(6) 0.6975(6) 0.1335(4) 0.0611(15) Uani 1 1 d . . . . .
H011 H 0.7180 0.7261 0.2045 0.073 Uiso 1 1 calc R . . . .
C012 C 0.3674(6) 0.9060(5) 0.0870(3) 0.0522(13) Uani 1 1 d . . . . .
F013 F 0.0837(5) 0.9615(5) -0.0946(4) 0.140(2) Uani 1 1 d . . . . .
C014 C 0.1833(6) 0.5199(6) 0.6944(4) 0.0571(14) Uani 1 1 d . . . . .
C015 C 0.1206(6) 0.4230(5) 0.6020(5) 0.0554(14) Uani 1 1 d . . . . .
C016 C 0.1667(6) 0.7331(6) 0.0123(4) 0.0600(15) Uani 1 1 d . . . . .
C017 C 0.5752(7) 0.6105(5) -0.0715(4) 0.0616(15) Uani 1 1 d . . . . .
H017 H 0.5355 0.5789 -0.1425 0.074 Uiso 1 1 calc R . . . .
C018 C 0.7171(8) 0.6270(6) -0.0227(5) 0.0730(18) Uani 1 1 d . . . . .
H018 H 0.7768 0.6086 -0.0591 0.088 Uiso 1 1 calc R . . . .
C019 C 0.7709(7) 0.6714(7) 0.0817(5) 0.0800(19) Uani 1 1 d . . . . .
H019 H 0.8684 0.6838 0.1175 0.096 Uiso 1 1 calc R . . . .
C01A C 0.2954(8) 0.9668(6) 0.0297(5) 0.0719(18) Uani 1 1 d . . . . .
C01B C 0.0927(6) 0.7898(8) -0.0474(4) 0.081(2) Uani 1 1 d . . . . .
C01C C 0.1567(8) 0.9056(8) -0.0374(5) 0.083(2) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
7 -1 13 0.0380
-7 1 -13 0.0380
-3 16 -3 0.1983
4 1 15 0.0366
-4 -1 -15 0.0366
-13 -2 12 0.0374
13 2 -12 0.0374
4 -17 5 0.1657
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
N00B Pd01 O003 90.20(13) . . ?
N00B Pd01 N00C 171.74(15) . . ?
N00C Pd01 O003 81.55(13) . . ?
C00K Pd01 O003 176.14(15) . . ?
C00K Pd01 N00B 93.45(16) . . ?
C00K Pd01 N00C 94.78(16) . . ?
N00D Pd02 O004 92.30(13) . . ?
N00D Pd02 N00F 173.82(13) . . ?
N00F Pd02 O004 81.53(12) . . ?
C00P Pd02 O004 175.26(15) . . ?
C00P Pd02 N00D 91.31(16) . . ?
C00P Pd02 N00F 94.87(15) . . ?
C00J O003 Pd01 114.3(3) . . ?
C00I O004 Pd02 112.5(3) . . ?
C00O N00B Pd01 123.2(3) . . ?
C00O N00B C00Q 118.8(4) . . ?
C00Q N00B Pd01 117.0(3) . . ?
Pd01 N00C H00C 106.1 . . ?
C00M N00C Pd01 106.4(3) . . ?
C00M N00C H00C 106.1 . . ?
C00M N00C C00R 110.5(3) . . ?
C00R N00C Pd01 120.8(3) . . ?
C00R N00C H00C 106.1 . . ?
C00V N00D Pd02 123.8(3) . . ?
C011 N00D Pd02 118.2(3) . . ?
C011 N00D C00V 117.9(4) . . ?
Pd02 N00F H00G 109.3 . . ?
C00N N00F Pd02 104.9(2) . . ?
C00N N00F H00G 109.3 . . ?
C00Z N00F Pd02 112.7(3) . . ?
C00Z N00F H00G 109.3 . . ?
C00Z N00F C00N 111.1(3) . . ?
O004 C00I C00N 116.4(4) . . ?
O008 C00I O004 124.5(4) . . ?
O008 C00I C00N 119.2(4) . . ?
O003 C00J C00M 115.7(4) . . ?
O009 C00J O003 124.6(4) . . ?
O009 C00J C00M 119.6(4) . . ?
C00L C00K Pd01 122.3(3) . . ?
C00L C00K C00Y 113.8(4) . . ?
C00Y C00K Pd01 123.7(4) . . ?
F005 C00L C00K 119.0(4) . . ?
C00U C00L F005 116.5(4) . . ?
C00U C00L C00K 124.5(4) . . ?
N00C C00M C00J 112.8(4) . . ?
N00C C00M H00A 109.0 . . ?
N00C C00M H00B 109.0 . . ?
C00J C00M H00A 109.0 . . ?
C00J C00M H00B 109.0 . . ?
H00A C00M H00B 107.8 . . ?
N00F C00N C00I 112.1(3) . . ?
N00F C00N H00H 109.2 . . ?
N00F C00N H00I 109.2 . . ?
C00I C00N H00H 109.2 . . ?
C00I C00N H00I 109.2 . . ?
H00H C00N H00I 107.9 . . ?
N00B C00O H00O 119.1 . . ?
N00B C00O C010 121.9(5) . . ?
C010 C00O H00O 119.1 . . ?
C012 C00P Pd02 120.2(4) . . ?
C012 C00P C016 115.6(4) . . ?
C016 C00P Pd02 124.2(4) . . ?
N00B C00Q H00Q 118.9 . . ?
N00B C00Q C00T 122.1(5) . . ?
C00T C00Q H00Q 118.9 . . ?
N00C C00R H00D 109.5 . . ?
N00C C00R H00E 109.5 . . ?
N00C C00R H00F 109.5 . . ?
H00D C00R H00E 109.5 . . ?
H00D C00R H00F 109.5 . . ?
H00E C00R H00F 109.5 . . ?
C00Q C00T H00T 120.7 . . ?
C00X C00T C00Q 118.6(5) . . ?
C00X C00T H00T 120.7 . . ?
F006 C00U C00L 120.9(5) . . ?
F006 C00U C015 119.7(5) . . ?
C00L C00U C015 119.3(5) . . ?
N00D C00V H00V 119.2 . . ?
N00D C00V C017 121.7(5) . . ?
C017 C00V H00V 119.2 . . ?
C00T C00X H00X 120.3 . . ?
C010 C00X C00T 119.4(5) . . ?
C010 C00X H00X 120.3 . . ?
F007 C00Y C00K 119.6(4) . . ?
F007 C00Y C014 116.7(4) . . ?
C014 C00Y C00K 123.7(5) . . ?
N00F C00Z H00J 109.5 . . ?
N00F C00Z H00K 109.5 . . ?
N00F C00Z H00L 109.5 . . ?
H00J C00Z H00K 109.5 . . ?
H00J C00Z H00L 109.5 . . ?
H00K C00Z H00L 109.5 . . ?
C00O C010 H010 120.4 . . ?
C00X C010 C00O 119.2(5) . . ?
C00X C010 H010 120.4 . . ?
N00D C011 H011 118.8 . . ?
N00D C011 C019 122.4(5) . . ?
C019 C011 H011 118.8 . . ?
F00A C012 C00P 120.8(4) . . ?
F00A C012 C01A 115.6(5) . . ?
C00P C012 C01A 123.7(5) . . ?
F00E C014 C00Y 121.0(5) . . ?
F00E C014 C015 119.5(5) . . ?
C015 C014 C00Y 119.4(5) . . ?
F00G C015 C00U 120.3(5) . . ?
F00G C015 C014 120.4(5) . . ?
C014 C015 C00U 119.2(5) . . ?
F00H C016 C00P 120.9(4) . . ?
F00H C016 C01B 116.8(5) . . ?
C00P C016 C01B 122.3(6) . . ?
C00V C017 H017 120.0 . . ?
C018 C017 C00V 120.1(5) . . ?
C018 C017 H017 120.0 . . ?
C017 C018 H018 120.9 . . ?
C017 C018 C019 118.3(5) . . ?
C019 C018 H018 120.9 . . ?
C011 C019 H019 120.2 . . ?
C018 C019 C011 119.6(6) . . ?
C018 C019 H019 120.2 . . ?
F00S C01A C012 121.3(6) . . ?
F00S C01A C01C 120.5(6) . . ?
C01C C01A C012 118.2(6) . . ?
F00W C01B C016 119.9(7) . . ?
C01C C01B F00W 120.1(6) . . ?
C01C C01B C016 120.0(6) . . ?
F013 C01C C01A 119.9(7) . . ?
C01B C01C F013 120.0(7) . . ?
C01B C01C C01A 120.2(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
Pd01 O003 2.065(3) . ?
Pd01 N00B 2.039(3) . ?
Pd01 N00C 2.045(3) . ?
Pd01 C00K 1.995(5) . ?
Pd02 O004 2.076(3) . ?
Pd02 N00D 2.031(4) . ?
Pd02 N00F 2.037(3) . ?
Pd02 C00P 2.001(4) . ?
O003 C00J 1.279(5) . ?
O004 C00I 1.277(5) . ?
F005 C00L 1.362(5) . ?
F006 C00U 1.346(6) . ?
F007 C00Y 1.356(6) . ?
O008 C00I 1.229(5) . ?
O009 C00J 1.217(6) . ?
F00A C012 1.352(6) . ?
N00B C00O 1.334(6) . ?
N00B C00Q 1.341(5) . ?
N00C H00C 0.9800 . ?
N00C C00M 1.473(6) . ?
N00C C00R 1.486(5) . ?
N00D C00V 1.339(5) . ?
N00D C011 1.328(6) . ?
F00E C014 1.343(6) . ?
N00F H00G 0.9800 . ?
N00F C00N 1.485(5) . ?
N00F C00Z 1.477(6) . ?
F00G C015 1.340(6) . ?
F00H C016 1.346(6) . ?
C00I C00N 1.520(6) . ?
C00J C00M 1.523(6) . ?
C00K C00L 1.379(6) . ?
C00K C00Y 1.386(6) . ?
C00L C00U 1.357(7) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N H00H 0.9700 . ?
C00N H00I 0.9700 . ?
C00O H00O 0.9300 . ?
C00O C010 1.379(6) . ?
C00P C012 1.357(7) . ?
C00P C016 1.372(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.383(7) . ?
C00R H00D 0.9600 . ?
C00R H00E 0.9600 . ?
C00R H00F 0.9600 . ?
F00S C01A 1.329(7) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.372(7) . ?
C00U C015 1.375(7) . ?
C00V H00V 0.9300 . ?
C00V C017 1.379(7) . ?
F00W C01B 1.353(7) . ?
C00X H00X 0.9300 . ?
C00X C010 1.372(7) . ?
C00Y C014 1.372(7) . ?
C00Z H00J 0.9600 . ?
C00Z H00K 0.9600 . ?
C00Z H00L 0.9600 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C019 1.371(7) . ?
C012 C01A 1.395(7) . ?
F013 C01C 1.353(6) . ?
C014 C015 1.365(8) . ?
C016 C01B 1.388(7) . ?
C017 H017 0.9300 . ?
C017 C018 1.350(8) . ?
C018 H018 0.9300 . ?
C018 C019 1.367(8) . ?
C019 H019 0.9300 . ?
C01A C01C 1.363(9) . ?
C01B C01C 1.344(9) . ?
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
7.0000 -1.0000 13.0000 -0.0825 -0.0841 -1.0002
-7.0000 1.0000 -13.0000 0.0825 0.0841 1.0002
-3.0000 16.0000 -3.0000 0.7423 0.6122 -0.1664
4.0000 1.0000 15.0000 0.1485 -0.1382 -0.9773
-4.0000 -1.0000 -15.0000 -0.1485 0.1382 0.9773
-13.0000 -2.0000 12.0000 0.6035 -0.7326 0.2659
13.0000 2.0000 -12.0000 -0.6035 0.7326 -0.2659
4.0000 -17.0000 5.0000 -0.7882 -0.6617 0.0428
