#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:54:00 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707072.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_7707072
loop_
_publ_author_name
'Ó Máille, Gearóid M'
'Dall'Anese, Anna'
'Grossenbacher, Philipp'
'Montini, Tiziano'
'Milani, Barbara'
'Albrecht, Martin'
_publ_section_title
;
 Modulation of N^N'-bidentate chelating pyridyl-pyridylidene amide ligands
 offers mechanistic insights into Pd-catalysed ethylene/methyl acrylate
 copolymerisation.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6133
_journal_page_last               6145
_journal_paper_doi               10.1039/d1dt00389e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C20 H17 N4 O Pd, F6 P'
_chemical_formula_sum            'C20 H17 F6 N4 O P Pd'
_chemical_formula_weight         580.74
_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             2019-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                83.0730(10)
_cell_angle_beta                 81.0700(10)
_cell_angle_gamma                85.1350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.76590(10)
_cell_length_b                   11.65990(10)
_cell_length_c                   11.85750(10)
_cell_measurement_reflns_used    17409
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.3710
_cell_measurement_theta_min      3.7890
_cell_volume                     1050.542(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 120.00   0.50    0.10    --   47.95  60.00  13.00  176
  2  ω    -23.00  64.00   0.50    0.10    --   47.95 -60.00-125.00  174
  3  ω     92.00 174.00   0.50    0.39    --  107.11  60.00  13.00  164
  4  ω     36.00  67.00   0.50    0.39    --  107.11 -60.00-125.00   62
  5  ω    -34.00  54.00   0.50    0.10    --  -18.75  60.00  13.00  176
  6  ω    -90.00  -2.00   0.50    0.10    --  -18.75 -60.00-125.00  176
  7  ω    -66.00  -9.00   0.50    0.10    --  -18.75 125.00  60.00  114
  8  ω    -66.00  -9.00   0.50    0.10    --  -18.75 125.00  30.00  114
  9  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00 120.00   98
 10  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00  90.00   98
 11  ω     32.00  96.00   0.50    0.10    --   47.95-125.00  90.00  128
 12  ω     95.00 174.00   0.50    0.39    --  107.11  45.00  60.00  158
 13  ω     35.00 102.00   0.50    0.39    --  107.11 -77.00 -30.00  134
 14  ω     35.00 102.00   0.50    0.39    --  107.11 -77.00  60.00  134
 15  ω     35.00  68.00   0.50    0.39    --  107.11 -61.00  60.00   66
 16  ω     35.00 109.00   0.50    0.39    --  107.11 -94.00-180.00  148
 17  ω     35.00  68.00   0.50    0.39    --  107.11 -61.00 -30.00   66
 18  ω     35.00 117.00   0.50    0.39    --  107.11-125.00 -60.00  164
 19  ω     94.00 174.00   0.50    0.39    --  107.11  15.00 -90.00  160
 20  ω     35.00  68.00   0.50    0.39    --  107.11 -61.00  90.00   66
 21  ω     35.00 117.00   0.50    0.39    --  107.11-125.00-180.00  164
 22  ω     91.00 174.00   0.50    0.39    --  107.11  61.00  30.00  166
 23  ω     95.00 174.00   0.50    0.39    --  107.11  45.00 -30.00  158
 24  ω     35.00 109.00   0.50    0.39    --  107.11 -94.00 -30.00  148
 25  ω     35.00 109.00   0.50    0.39    --  107.11 -94.00  60.00  148
 26  ω     95.00 174.00   0.50    0.39    --  107.11  30.00-180.00  158
 27  ω     35.00 117.00   0.50    0.39    --  107.11-125.00-120.00  164
 28  ω     35.00 109.00   0.50    0.39    --  107.11 -94.00 -60.00  148
 29  ω     35.00 109.00   0.50    0.39    --  107.11 -94.00-120.00  148
 30  ω     95.00 174.00   0.50    0.39    --  107.11  45.00 -60.00  158
 31  ω    -66.00  -9.00   0.50    0.10    --  -18.75 125.00-120.00  114
 32  ω     26.00 120.00   0.50    0.10    --   47.95  77.00  60.00  188
 33  ω     26.00 120.00   0.50    0.10    --   47.95  77.00  30.00  188
 34  ω     26.00 120.00   0.50    0.10    --   47.95  77.00-150.00  188
 35  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00 -60.00   98
 36  ω     26.00 120.00   0.50    0.10    --   47.95  77.00 -60.00  188
 37  ω     26.00 120.00   0.50    0.10    --   47.95  77.00-180.00  188
 38  ω     26.00 120.00   0.50    0.10    --   47.95  77.00 -90.00  188
 39  ω     26.00 101.00   0.50    0.10    --   47.95  77.00 150.00  150
 40  ω     26.00 120.00   0.50    0.10    --   47.95  77.00 120.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1712876000
_diffrn_orient_matrix_UB_12      -0.0194781000
_diffrn_orient_matrix_UB_13      0.0521320000
_diffrn_orient_matrix_UB_21      0.0633398000
_diffrn_orient_matrix_UB_22      -0.0963453000
_diffrn_orient_matrix_UB_23      -0.0779296000
_diffrn_orient_matrix_UB_31      0.0845975000
_diffrn_orient_matrix_UB_32      0.0901868000
_diffrn_orient_matrix_UB_33      -0.0933525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.165
_diffrn_reflns_theta_min         3.796
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.543
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0329
_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)+(0.0386P)²+2.2112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4260
_reflns_number_total             4327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00389e2.cif
_cod_data_source_block           19ma080_pg010
_cod_depositor_comments          'Adding full bibliography for 7707072.cif.'
_cod_database_code               7707072
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C20 H17 F6 N4 O P Pd '
_chemical_oxdiff_usercomment     PG010
_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   0.715
_shelx_estimated_absorpt_t_min   0.267
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_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 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.732
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
Pd1 Pd 0.36972(3) 0.60401(2) 0.35735(2) 0.02498(8) Uani 1 1 d . . . . .
O1 O 0.2041(3) 0.90354(19) 0.51316(19) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.2267(3) 0.6007(2) 0.5089(2) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.3612(4) 0.4316(3) 0.3949(3) 0.0325(7) Uani 1 1 d . . . . .
N2 N 0.3167(3) 0.7857(2) 0.3718(2) 0.0267(5) Uani 1 1 d . . . . .
C2 C 0.4421(5) 0.3438(3) 0.3325(3) 0.0410(8) Uani 1 1 d . . . . .
H2 H 0.512677 0.362170 0.262824 0.049 Uiso 1 1 calc R . . . .
N3 N 0.2508(3) 0.9599(2) 0.2549(2) 0.0277(5) Uani 1 1 d . . . . .
C3 C 0.4186(5) 0.2297(3) 0.3728(4) 0.0467(9) Uani 1 1 d . . . . .
H3 H 0.476616 0.171925 0.330708 0.056 Uiso 1 1 calc R . . . .
N4 N 0.5129(4) 0.6004(3) 0.2016(2) 0.0351(6) Uani 1 1 d . . . . .
C4 C 0.3095(6) 0.1982(3) 0.4758(4) 0.0514(10) Uani 1 1 d . . . . .
H4 H 0.291752 0.120679 0.500260 0.062 Uiso 1 1 calc R . . . .
C5 C 0.2279(5) 0.2849(3) 0.5410(3) 0.0390(8) Uani 1 1 d . . . . .
H5 H 0.155468 0.266318 0.609808 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2574(4) 0.3998(3) 0.5007(3) 0.0307(6) Uani 1 1 d . . . . .
C7 C 0.1863(4) 0.4967(3) 0.5665(3) 0.0288(6) Uani 1 1 d . . . . .
C8 C 0.0920(4) 0.4938(3) 0.6758(3) 0.0365(7) Uani 1 1 d . . . . .
H8 H 0.061153 0.423514 0.716580 0.044 Uiso 1 1 calc R . . . .
C9 C 0.0442(5) 0.5955(3) 0.7238(3) 0.0407(8) Uani 1 1 d . . . . .
H9 H -0.017672 0.593659 0.797719 0.049 Uiso 1 1 calc R . . . .
C10 C 0.0874(4) 0.7009(3) 0.6630(3) 0.0348(7) Uani 1 1 d . . . . .
H10 H 0.055372 0.769982 0.695032 0.042 Uiso 1 1 calc R . . . .
C11 C 0.1792(4) 0.7005(3) 0.5537(3) 0.0280(6) Uani 1 1 d . . . . .
C12 C 0.2339(4) 0.8082(3) 0.4775(3) 0.0273(6) Uani 1 1 d . . . . .
C13 C 0.3685(4) 0.8757(2) 0.2912(2) 0.0256(6) Uani 1 1 d . . . . .
C14 C 0.5427(4) 0.8797(3) 0.2396(3) 0.0317(6) Uani 1 1 d . . . . .
H14 H 0.624195 0.821124 0.260805 0.038 Uiso 1 1 calc R . . . .
C15 C 0.5955(5) 0.9685(3) 0.1581(3) 0.0362(7) Uani 1 1 d . . . . .
H15 H 0.712028 0.970656 0.124960 0.043 Uiso 1 1 calc R . . . .
C16 C 0.4732(5) 1.0550(3) 0.1256(3) 0.0367(7) Uani 1 1 d . . . . .
H16 H 0.507090 1.116905 0.071970 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3040(5) 1.0479(3) 0.1733(3) 0.0341(7) Uani 1 1 d . . . . .
H17 H 0.221359 1.104530 0.149846 0.041 Uiso 1 1 calc R . . . .
C18 C 0.0625(4) 0.9562(3) 0.2959(3) 0.0366(7) Uani 1 1 d . . . . .
H18A H 0.031486 0.877188 0.307464 0.055 Uiso 1 1 calc GR . . . .
H18B H -0.001696 0.999109 0.239824 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.034804 0.989723 0.367099 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.5799(4) 0.6025(3) 0.1095(3) 0.0333(7) Uani 1 1 d . . . . .
C20 C 0.6626(5) 0.6043(4) -0.0099(3) 0.0437(8) Uani 1 1 d . . . . .
H20A H 0.574593 0.617286 -0.059430 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.726530 0.531410 -0.021111 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.741219 0.665380 -0.027568 0.066 Uiso 1 1 calc GR . . . .
P1 P 0.09298(11) 0.75546(7) 0.03200(7) 0.03257(18) Uani 1 1 d . . . . .
F1 F 0.0113(5) 0.7793(3) -0.0817(2) 0.0864(11) Uani 1 1 d . . . . .
F2 F 0.2794(4) 0.7243(3) -0.0358(3) 0.0903(11) Uani 1 1 d . . . . .
F3 F 0.0537(4) 0.6226(2) 0.0385(3) 0.0676(7) Uani 1 1 d . . . . .
F4 F 0.1638(5) 0.7268(3) 0.1515(3) 0.0978(12) Uani 1 1 d . . . . .
F5 F -0.0939(4) 0.7804(3) 0.1028(3) 0.0763(9) Uani 1 1 d . . . . .
F6 F 0.1292(4) 0.8865(2) 0.0293(3) 0.0762(9) 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
0 -1 -1 0.0212
0 1 1 0.0212
-1 0 -1 0.0295
1 0 1 0.0295
0 -1 0 0.0502
0 1 -1 0.0848
-1 -1 0 0.0812
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
N1 Pd1 C1 81.11(12) . . ?
N1 Pd1 N2 79.04(10) . . ?
N1 Pd1 N4 177.47(11) . . ?
C1 Pd1 N2 160.04(12) . . ?
N4 Pd1 C1 96.56(13) . . ?
N4 Pd1 N2 103.26(11) . . ?
C7 N1 Pd1 118.5(2) . . ?
C11 N1 Pd1 118.9(2) . . ?
C11 N1 C7 122.6(3) . . ?
C2 C1 Pd1 129.2(3) . . ?
C2 C1 C6 117.9(3) . . ?
C6 C1 Pd1 112.9(2) . . ?
C12 N2 Pd1 112.98(19) . . ?
C12 N2 C13 119.7(2) . . ?
C13 N2 Pd1 127.11(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C13 N3 C17 120.4(3) . . ?
C13 N3 C18 121.9(3) . . ?
C17 N3 C18 117.6(3) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C19 N4 Pd1 173.5(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C7 115.0(3) . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 C7 122.6(3) . . ?
N1 C7 C6 112.3(3) . . ?
N1 C7 C8 118.6(3) . . ?
C8 C7 C6 129.1(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
N1 C11 C10 120.5(3) . . ?
N1 C11 C12 115.6(3) . . ?
C10 C11 C12 124.0(3) . . ?
O1 C12 N2 126.7(3) . . ?
O1 C12 C11 120.4(3) . . ?
N2 C12 C11 112.9(3) . . ?
N2 C13 C14 120.6(3) . . ?
N3 C13 N2 121.1(3) . . ?
N3 C13 C14 118.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
N3 C17 H17 119.0 . . ?
C16 C17 N3 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 178.7(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F1 P1 F2 91.7(2) . . ?
F1 P1 F3 88.94(18) . . ?
F1 P1 F4 175.9(2) . . ?
F1 P1 F5 89.5(2) . . ?
F1 P1 F6 92.13(19) . . ?
F2 P1 F3 88.20(17) . . ?
F2 P1 F4 91.3(2) . . ?
F2 P1 F5 177.21(19) . . ?
F4 P1 F3 88.48(19) . . ?
F5 P1 F3 89.32(15) . . ?
F5 P1 F4 87.4(2) . . ?
F6 P1 F2 93.02(17) . . ?
F6 P1 F3 178.36(17) . . ?
F6 P1 F4 90.39(19) . . ?
F6 P1 F5 89.44(16) . . ?
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 N1 1.959(2) . ?
Pd1 C1 2.010(3) . ?
Pd1 N2 2.146(2) . ?
Pd1 N4 2.005(3) . ?
O1 C12 1.227(4) . ?
N1 C7 1.354(4) . ?
N1 C11 1.337(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.409(5) . ?
N2 C12 1.362(4) . ?
N2 C13 1.375(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(6) . ?
N3 C13 1.361(4) . ?
N3 C17 1.367(4) . ?
N3 C18 1.470(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(6) . ?
N4 C19 1.133(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 C7 1.470(5) . ?
C7 C8 1.385(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 C12 1.507(4) . ?
C13 C14 1.398(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(5) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.459(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
P1 F1 1.563(3) . ?
P1 F2 1.579(3) . ?
P1 F3 1.594(3) . ?
P1 F4 1.587(3) . ?
P1 F5 1.583(3) . ?
P1 F6 1.573(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
0.0000 -1.0000 -1.0000 -0.0327 0.1743 0.0032
-0.0000 1.0000 1.0000 0.0327 -0.1743 -0.0032
-1.0000 0.0000 -1.0000 -0.2234 0.0146 0.0088
1.0000 -0.0000 1.0000 0.2234 -0.0146 -0.0088
0.0000 -1.0000 0.0000 0.0195 0.0963 -0.0902
0.0000 1.0000 -1.0000 -0.0716 -0.0184 0.1835
-1.0000 -1.0000 0.0000 -0.1518 0.0330 -0.1748
