#------------------------------------------------------------------------------
#$Date: 2022-06-17 01:53:45 +0300 (Fri, 17 Jun 2022) $
#$Revision: 276072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710505.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_7710505
loop_
_publ_author_name
'Prima, Darya O.'
'Pankov, Roman O.'
'Kostyukovich, Alexander Yu.'
'Minyaev, Mikhail E.'
'Burykina, Julia V.'
'Ananikov, Valentine P.'
_publ_section_title
;
 Synthesis and characterization of Pd/NHCF complexes with fluorinated aryl
 groups
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00892K
_journal_year                    2022
_chemical_formula_moiety         'C20 H15 Cl2 F2 N3 Pd'
_chemical_formula_sum            'C20 H15 Cl2 F2 N3 Pd'
_chemical_formula_weight         512.65
_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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-09-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.913(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4450(2)
_cell_length_b                   13.5214(3)
_cell_length_c                   31.7529(7)
_cell_measurement_reflns_used    23231
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.3390
_cell_measurement_theta_min      2.1380
_cell_volume                     4045.70(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -13.00   0.30    3.50    --  -26.44 -38.00 136.00  100
  2  ω    -52.00  21.20   0.30    3.50    --   26.75 -38.00 136.00  244
  3  ω     -5.00 104.20   0.30    3.50    --   26.75  38.00 -68.00  364
  4  ω   -102.00 -69.00   0.30    3.50    --  -26.44-178.00-120.00  110
  5  ω   -104.00 -68.00   0.30    3.50    --  -26.44-178.00-150.00  120
  6  ω     42.00  97.20   0.30    3.50    --   26.75 178.00 120.00  184
;
_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      -0.0660073000
_diffrn_orient_matrix_UB_12      0.0205682000
_diffrn_orient_matrix_UB_13      0.0047264000
_diffrn_orient_matrix_UB_21      0.0295921000
_diffrn_orient_matrix_UB_22      0.0142877000
_diffrn_orient_matrix_UB_23      0.0202258000
_diffrn_orient_matrix_UB_31      0.0205129000
_diffrn_orient_matrix_UB_32      0.0461263000
_diffrn_orient_matrix_UB_33      -0.0084053000
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            41826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.000
_diffrn_reflns_theta_min         2.161
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         16449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+0.9405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13781
_reflns_number_total             16449
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00892k2.cif
_cod_data_source_block           4a_2
_cod_database_code               7710505
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pd Cl2 F2 N3 C20 H20'
_chemical_oxdiff_usercomment     Pro_4a_O-F
_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   0.839
_shelx_estimated_absorpt_t_min   0.760
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_olex2_refinement_description
;
;
_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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.811
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
Pd1A Pd 0.23368(2) 0.45373(2) 0.40318(2) 0.01463(3) Uani 1 1 d . . . . .
Cl1A Cl 0.00573(4) 0.42585(3) 0.37418(2) 0.02052(7) Uani 1 1 d . . . . .
Cl2A Cl 0.46630(4) 0.46627(3) 0.43001(2) 0.01938(7) Uani 1 1 d . . . . .
F1A F 0.08126(13) 0.13999(8) 0.34030(3) 0.0327(2) Uani 1 1 d . . . . .
F2A F 0.60142(10) 0.47243(7) 0.29593(3) 0.02466(19) Uani 1 1 d . . . . .
N1A N 0.30117(14) 0.26786(9) 0.35855(4) 0.0165(2) Uani 1 1 d . . . . .
C1A C 0.29929(16) 0.36781(10) 0.35917(4) 0.0160(2) Uani 1 1 d . . . . .
N2A N 0.35159(14) 0.39543(9) 0.32227(4) 0.0171(2) Uani 1 1 d . . . . .
C2A C 0.38598(17) 0.31275(11) 0.29868(5) 0.0197(3) Uani 1 1 d . . . . .
H2A H 0.421(2) 0.3200(14) 0.2724(7) 0.022(5) Uiso 1 1 d . . . . .
C3A C 0.35450(17) 0.23300(11) 0.32150(5) 0.0193(3) Uani 1 1 d . . . . .
H3A H 0.361(2) 0.1638(14) 0.3163(6) 0.018(5) Uiso 1 1 d . . . . .
C4A C 0.24732(16) 0.20763(11) 0.39087(5) 0.0175(3) Uani 1 1 d . . . . .
C5A C 0.13572(18) 0.14403(12) 0.38085(5) 0.0229(3) Uani 1 1 d . . . . .
C6A C 0.0777(2) 0.08583(13) 0.41091(6) 0.0294(4) Uani 1 1 d . . . . .
H6A H 0.002(3) 0.0429(16) 0.4020(8) 0.038(6) Uiso 1 1 d . . . . .
C7A C 0.1341(2) 0.09168(13) 0.45227(6) 0.0286(4) Uani 1 1 d . . . . .
H7A H 0.096(2) 0.0532(14) 0.4721(7) 0.028(6) Uiso 1 1 d . . . . .
C8A C 0.2457(2) 0.15513(13) 0.46321(5) 0.0275(3) Uani 1 1 d . . . . .
H8A H 0.280(2) 0.1578(16) 0.4900(7) 0.036(6) Uiso 1 1 d . . . . .
C9A C 0.30213(19) 0.21367(12) 0.43248(5) 0.0224(3) Uani 1 1 d . . . . .
H9A H 0.375(2) 0.2619(15) 0.4388(7) 0.028(5) Uiso 1 1 d . . . . .
C10A C 0.36153(16) 0.49607(11) 0.30889(4) 0.0169(3) Uani 1 1 d . . . . .
C11A C 0.48757(16) 0.53314(11) 0.29593(5) 0.0182(3) Uani 1 1 d . . . . .
C12A C 0.50097(18) 0.63038(12) 0.28337(5) 0.0214(3) Uani 1 1 d . . . . .
H12A H 0.588(2) 0.6525(15) 0.2745(7) 0.032(6) Uiso 1 1 d . . . . .
C13A C 0.38508(18) 0.69243(12) 0.28468(5) 0.0227(3) Uani 1 1 d . . . . .
H13A H 0.394(2) 0.7589(15) 0.2770(7) 0.027(5) Uiso 1 1 d . . . . .
C14A C 0.25719(19) 0.65666(13) 0.29743(5) 0.0246(3) Uani 1 1 d . . . . .
H14A H 0.180(2) 0.6960(16) 0.2975(7) 0.032(6) Uiso 1 1 d . . . . .
C15A C 0.24505(18) 0.55854(12) 0.30912(5) 0.0221(3) Uani 1 1 d . . . . .
H15A H 0.167(2) 0.5340(14) 0.3165(7) 0.022(5) Uiso 1 1 d . . . . .
N3A N 0.16106(14) 0.54635(9) 0.44991(4) 0.0176(2) Uani 1 1 d . . . . .
C16A C 0.20585(18) 0.53341(11) 0.49059(5) 0.0199(3) Uani 1 1 d . . . . .
H16A H 0.278(2) 0.4841(13) 0.4954(6) 0.016(4) Uiso 1 1 d . . . . .
C17A C 0.14897(19) 0.58541(12) 0.52317(5) 0.0237(3) Uani 1 1 d . . . . .
H17A H 0.183(2) 0.5704(14) 0.5505(7) 0.025(5) Uiso 1 1 d . . . . .
C18A C 0.04449(19) 0.65528(13) 0.51330(6) 0.0261(3) Uani 1 1 d . . . . .
H18A H 0.002(2) 0.6897(15) 0.5330(7) 0.029(5) Uiso 1 1 d . . . . .
C19A C 0.00144(18) 0.67147(12) 0.47136(6) 0.0246(3) Uani 1 1 d . . . . .
H19A H -0.065(2) 0.7189(15) 0.4635(7) 0.025(5) Uiso 1 1 d . . . . .
C20A C 0.06097(17) 0.61506(12) 0.44068(5) 0.0211(3) Uani 1 1 d . . . . .
H20A H 0.032(2) 0.6210(13) 0.4147(6) 0.015(4) Uiso 1 1 d . . . . .
Pd1B Pd 0.30704(2) 0.43493(2) 0.13678(2) 0.01750(3) Uani 1 1 d . . . . .
Cl1B Cl 0.19102(5) 0.42096(3) 0.07056(2) 0.02501(8) Uani 1 1 d . . . . .
Cl2B Cl 0.43735(6) 0.43689(3) 0.20074(2) 0.03130(10) Uani 1 1 d . . . . .
F1B F 0.34634(12) 0.16007(8) 0.03608(3) 0.0287(2) Uani 1 1 d . . . . .
F2B F 0.16967(11) 0.17182(8) 0.24241(3) 0.0265(2) Uani 1 1 d . . . . .
N1B N 0.35597(15) 0.22265(9) 0.11835(4) 0.0187(2) Uani 1 1 d . . . . .
C1B C 0.28844(17) 0.29160(11) 0.14019(5) 0.0188(3) Uani 1 1 d . . . . .
N2B N 0.19113(15) 0.24090(9) 0.16121(4) 0.0193(2) Uani 1 1 d . . . . .
C2B C 0.19760(18) 0.13972(11) 0.15190(5) 0.0208(3) Uani 1 1 d . . . . .
H2B H 0.137(2) 0.0938(14) 0.1651(6) 0.020(5) Uiso 1 1 d . . . . .
C3B C 0.30011(18) 0.12870(11) 0.12499(5) 0.0210(3) Uani 1 1 d . . . . .
H3B H 0.335(2) 0.0745(14) 0.1131(6) 0.018(5) Uiso 1 1 d . . . . .
C4B C 0.46790(17) 0.24537(11) 0.09203(5) 0.0193(3) Uani 1 1 d . . . . .
C5B C 0.46076(18) 0.21266(12) 0.05077(5) 0.0224(3) Uani 1 1 d . . . . .
C6B C 0.5651(2) 0.23386(14) 0.02389(5) 0.0300(4) Uani 1 1 d . . . . .
H6B H 0.557(2) 0.2075(15) -0.0044(7) 0.034(6) Uiso 1 1 d . . . . .
C7B C 0.6773(2) 0.29297(15) 0.03862(6) 0.0341(4) Uani 1 1 d . . . . .
H7B H 0.747(3) 0.3091(17) 0.0215(8) 0.045(7) Uiso 1 1 d . . . . .
C8B C 0.6867(2) 0.32728(15) 0.07989(6) 0.0311(4) Uani 1 1 d . . . . .
H8B H 0.760(3) 0.3596(19) 0.0893(8) 0.047(7) Uiso 1 1 d . . . . .
C9B C 0.58225(19) 0.30291(13) 0.10702(5) 0.0249(3) Uani 1 1 d . . . . .
H9B H 0.588(2) 0.3231(14) 0.1348(6) 0.022(5) Uiso 1 1 d . . . . .
C10B C 0.09888(18) 0.28666(12) 0.18929(5) 0.0215(3) Uani 1 1 d . . . . .
C11B C 0.09511(17) 0.25393(12) 0.23059(5) 0.0220(3) Uani 1 1 d . . . . .
C12B C 0.0182(2) 0.30218(14) 0.25997(6) 0.0279(3) Uani 1 1 d . . . . .
H12B H 0.020(3) 0.2816(16) 0.2877(8) 0.041(6) Uiso 1 1 d . . . . .
C13B C -0.0614(2) 0.38381(14) 0.24690(7) 0.0348(4) Uani 1 1 d . . . . .
H13B H -0.113(3) 0.4178(18) 0.2663(8) 0.046(7) Uiso 1 1 d . . . . .
C14B C -0.0644(2) 0.41552(15) 0.20541(7) 0.0384(5) Uani 1 1 d . . . . .
H14B H -0.119(3) 0.4672(17) 0.1971(8) 0.040(7) Uiso 1 1 d . . . . .
C15B C 0.0158(2) 0.36732(14) 0.17644(6) 0.0315(4) Uani 1 1 d . . . . .
H15B H 0.007(2) 0.3823(15) 0.1467(7) 0.031(6) Uiso 1 1 d . . . . .
N3B N 0.31047(15) 0.58892(10) 0.13382(4) 0.0198(2) Uani 1 1 d . . . . .
C16B C 0.3376(2) 0.63814(12) 0.09859(5) 0.0246(3) Uani 1 1 d . . . . .
H16B H 0.359(2) 0.5972(14) 0.0761(7) 0.023(5) Uiso 1 1 d . . . . .
C17B C 0.3360(2) 0.74042(13) 0.09638(6) 0.0265(3) Uani 1 1 d . . . . .
H17B H 0.354(2) 0.7718(16) 0.0713(7) 0.035(6) Uiso 1 1 d . . . . .
C18B C 0.30328(18) 0.79447(12) 0.13135(6) 0.0240(3) Uani 1 1 d . . . . .
H18B H 0.301(2) 0.8596(17) 0.1302(7) 0.037(6) Uiso 1 1 d . . . . .
C19B C 0.27333(18) 0.74413(12) 0.16780(5) 0.0233(3) Uani 1 1 d . . . . .
H19B H 0.252(2) 0.7767(14) 0.1935(6) 0.023(5) Uiso 1 1 d . . . . .
C20B C 0.27867(18) 0.64174(11) 0.16795(5) 0.0210(3) Uani 1 1 d . . . . .
H20B H 0.258(2) 0.6078(14) 0.1901(6) 0.020(5) Uiso 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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_
_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
Cl2A Pd1A Cl1A 174.449(14) . . ?
C1A Pd1A Cl1A 87.15(4) . . ?
C1A Pd1A Cl2A 88.12(4) . . ?
C1A Pd1A N3A 179.29(6) . . ?
N3A Pd1A Cl1A 92.21(4) . . ?
N3A Pd1A Cl2A 92.53(4) . . ?
C1A N1A C3A 110.87(12) . . ?
C1A N1A C4A 123.58(12) . . ?
C3A N1A C4A 125.45(12) . . ?
N1A C1A Pd1A 127.65(10) . . ?
N1A C1A N2A 104.90(12) . . ?
N2A C1A Pd1A 127.44(11) . . ?
C1A N2A C2A 110.80(12) . . ?
C1A N2A C10A 123.66(12) . . ?
C2A N2A C10A 125.45(12) . . ?
N2A C2A H2A 120.7(12) . . ?
C3A C2A N2A 106.58(13) . . ?
C3A C2A H2A 132.7(12) . . ?
N1A C3A H3A 120.7(12) . . ?
C2A C3A N1A 106.85(13) . . ?
C2A C3A H3A 132.5(12) . . ?
C5A C4A N1A 119.51(13) . . ?
C5A C4A C9A 119.03(14) . . ?
C9A C4A N1A 121.43(13) . . ?
F1A C5A C4A 118.59(14) . . ?
F1A C5A C6A 119.47(15) . . ?
C6A C5A C4A 121.94(15) . . ?
C5A C6A H6A 117.9(15) . . ?
C5A C6A C7A 118.60(16) . . ?
C7A C6A H6A 123.5(15) . . ?
C6A C7A H7A 118.7(14) . . ?
C8A C7A C6A 120.65(16) . . ?
C8A C7A H7A 120.6(14) . . ?
C7A C8A H8A 119.3(15) . . ?
C7A C8A C9A 119.89(16) . . ?
C9A C8A H8A 120.8(15) . . ?
C4A C9A C8A 119.89(15) . . ?
C4A C9A H9A 117.1(13) . . ?
C8A C9A H9A 122.9(13) . . ?
C11A C10A N2A 120.63(14) . . ?
C11A C10A C15A 118.74(14) . . ?
C15A C10A N2A 120.63(13) . . ?
F2A C11A C10A 118.78(13) . . ?
F2A C11A C12A 119.25(14) . . ?
C10A C11A C12A 121.97(15) . . ?
C11A C12A H12A 119.3(13) . . ?
C13A C12A C11A 118.71(15) . . ?
C13A C12A H12A 122.0(13) . . ?
C12A C13A H13A 119.0(13) . . ?
C12A C13A C14A 120.30(15) . . ?
C14A C13A H13A 120.7(13) . . ?
C13A C14A H14A 120.9(14) . . ?
C15A C14A C13A 120.14(16) . . ?
C15A C14A H14A 118.9(14) . . ?
C10A C15A H15A 117.5(13) . . ?
C14A C15A C10A 120.12(15) . . ?
C14A C15A H15A 122.3(13) . . ?
C16A N3A Pd1A 120.46(10) . . ?
C16A N3A C20A 118.08(13) . . ?
C20A N3A Pd1A 121.26(11) . . ?
N3A C16A H16A 114.7(11) . . ?
N3A C16A C17A 122.55(16) . . ?
C17A C16A H16A 122.7(11) . . ?
C16A C17A H17A 117.4(13) . . ?
C18A C17A C16A 118.81(16) . . ?
C18A C17A H17A 123.7(13) . . ?
C17A C18A H18A 122.8(14) . . ?
C19A C18A C17A 118.92(15) . . ?
C19A C18A H18A 118.2(14) . . ?
C18A C19A H19A 121.5(13) . . ?
C18A C19A C20A 118.87(16) . . ?
C20A C19A H19A 119.6(13) . . ?
N3A C20A C19A 122.70(15) . . ?
N3A C20A H20A 116.9(13) . . ?
C19A C20A H20A 120.4(13) . . ?
Cl2B Pd1B Cl1B 174.388(16) . . ?
C1B Pd1B Cl1B 86.01(5) . . ?
C1B Pd1B Cl2B 90.41(5) . . ?
C1B Pd1B N3B 175.64(6) . . ?
N3B Pd1B Cl1B 92.77(4) . . ?
N3B Pd1B Cl2B 91.11(4) . . ?
C1B N1B C3B 110.75(13) . . ?
C1B N1B C4B 123.27(13) . . ?
C3B N1B C4B 125.98(13) . . ?
N1B C1B Pd1B 127.68(11) . . ?
N1B C1B N2B 105.28(13) . . ?
N2B C1B Pd1B 126.56(11) . . ?
C1B N2B C2B 110.38(13) . . ?
C1B N2B C10B 123.36(13) . . ?
C2B N2B C10B 126.25(13) . . ?
N2B C2B H2B 120.1(12) . . ?
C3B C2B N2B 106.63(14) . . ?
C3B C2B H2B 133.2(12) . . ?
N1B C3B H3B 121.7(13) . . ?
C2B C3B N1B 106.94(13) . . ?
C2B C3B H3B 131.3(13) . . ?
C5B C4B N1B 119.83(15) . . ?
C5B C4B C9B 119.43(15) . . ?
C9B C4B N1B 120.70(14) . . ?
F1B C5B C4B 118.88(15) . . ?
F1B C5B C6B 119.04(15) . . ?
C6B C5B C4B 122.07(17) . . ?
C5B C6B H6B 119.0(14) . . ?
C5B C6B C7B 118.36(17) . . ?
C7B C6B H6B 122.6(14) . . ?
C6B C7B H7B 120.4(16) . . ?
C6B C7B C8B 120.69(17) . . ?
C8B C7B H7B 118.9(16) . . ?
C7B C8B H8B 120.0(18) . . ?
C7B C8B C9B 120.22(19) . . ?
C9B C8B H8B 119.6(18) . . ?
C4B C9B C8B 119.19(16) . . ?
C4B C9B H9B 119.1(13) . . ?
C8B C9B H9B 121.7(13) . . ?
C11B C10B N2B 120.52(14) . . ?
C11B C10B C15B 118.56(15) . . ?
C15B C10B N2B 120.86(15) . . ?
F2B C11B C10B 118.52(14) . . ?
F2B C11B C12B 119.10(15) . . ?
C12B C11B C10B 122.37(16) . . ?
C11B C12B H12B 121.6(15) . . ?
C13B C12B C11B 118.24(17) . . ?
C13B C12B H12B 120.1(15) . . ?
C12B C13B H13B 119.4(16) . . ?
C12B C13B C14B 120.56(17) . . ?
C14B C13B H13B 120.0(16) . . ?
C13B C14B H14B 119.7(16) . . ?
C13B C14B C15B 120.47(18) . . ?
C15B C14B H14B 119.8(16) . . ?
C10B C15B C14B 119.69(17) . . ?
C10B C15B H15B 117.6(13) . . ?
C14B C15B H15B 122.2(13) . . ?
C16B N3B Pd1B 122.53(11) . . ?
C16B N3B C20B 118.24(14) . . ?
C20B N3B Pd1B 119.18(10) . . ?
N3B C16B H16B 114.0(12) . . ?
N3B C16B C17B 122.38(15) . . ?
C17B C16B H16B 123.6(12) . . ?
C16B C17B H17B 119.9(14) . . ?
C18B C17B C16B 119.34(15) . . ?
C18B C17B H17B 120.8(14) . . ?
C17B C18B H18B 120.0(15) . . ?
C17B C18B C19B 118.69(15) . . ?
C19B C18B H18B 121.3(15) . . ?
C18B C19B H19B 123.4(12) . . ?
C20B C19B C18B 118.91(15) . . ?
C20B C19B H19B 117.7(12) . . ?
N3B C20B C19B 122.44(15) . . ?
N3B C20B H20B 116.3(13) . . ?
C19B C20B H20B 121.2(13) . . ?
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
Pd1A Cl1A 2.3140(4) . ?
Pd1A Cl2A 2.3079(4) . ?
Pd1A C1A 1.9507(14) . ?
Pd1A N3A 2.0927(12) . ?
F1A C5A 1.3546(19) . ?
F2A C11A 1.3529(18) . ?
N1A C1A 1.3517(19) . ?
N1A C3A 1.3933(19) . ?
N1A C4A 1.4305(18) . ?
C1A N2A 1.3547(18) . ?
N2A C2A 1.3962(19) . ?
N2A C10A 1.4305(19) . ?
C2A H2A 0.93(2) . ?
C2A C3A 1.344(2) . ?
C3A H3A 0.952(18) . ?
C4A C5A 1.381(2) . ?
C4A C9A 1.388(2) . ?
C5A C6A 1.379(2) . ?
C6A H6A 0.95(2) . ?
C6A C7A 1.385(3) . ?
C7A H7A 0.91(2) . ?
C7A C8A 1.385(3) . ?
C8A H8A 0.89(2) . ?
C8A C9A 1.391(2) . ?
C9A H9A 0.96(2) . ?
C10A C11A 1.380(2) . ?
C10A C15A 1.387(2) . ?
C11A C12A 1.382(2) . ?
C12A H12A 0.94(2) . ?
C12A C13A 1.382(2) . ?
C13A H13A 0.94(2) . ?
C13A C14A 1.387(2) . ?
C14A H14A 0.90(2) . ?
C14A C15A 1.385(2) . ?
C15A H15A 0.85(2) . ?
N3A C16A 1.343(2) . ?
N3A C20A 1.343(2) . ?
C16A H16A 0.961(19) . ?
C16A C17A 1.389(2) . ?
C17A H17A 0.93(2) . ?
C17A C18A 1.386(3) . ?
C18A H18A 0.90(2) . ?
C18A C19A 1.383(3) . ?
C19A H19A 0.92(2) . ?
C19A C20A 1.386(2) . ?
C20A H20A 0.856(19) . ?
Pd1B Cl1B 2.3116(4) . ?
Pd1B Cl2B 2.3018(4) . ?
Pd1B C1B 1.9497(15) . ?
Pd1B N3B 2.0846(13) . ?
F1B C5B 1.350(2) . ?
F2B C11B 1.3540(19) . ?
N1B C1B 1.3482(19) . ?
N1B C3B 1.397(2) . ?
N1B C4B 1.425(2) . ?
C1B N2B 1.358(2) . ?
N2B C2B 1.402(2) . ?
N2B C10B 1.429(2) . ?
C2B H2B 0.96(2) . ?
C2B C3B 1.343(2) . ?
C3B H3B 0.898(19) . ?
C4B C5B 1.380(2) . ?
C4B C9B 1.389(2) . ?
C5B C6B 1.378(2) . ?
C6B H6B 0.96(2) . ?
C6B C7B 1.383(3) . ?
C7B H7B 0.91(3) . ?
C7B C8B 1.387(3) . ?
C8B H8B 0.85(3) . ?
C8B C9B 1.393(3) . ?
C9B H9B 0.92(2) . ?
C10B C11B 1.387(2) . ?
C10B C15B 1.389(2) . ?
C11B C12B 1.384(2) . ?
C12B H12B 0.92(2) . ?
C12B C13B 1.383(3) . ?
C13B H13B 0.93(3) . ?
C13B C14B 1.384(3) . ?
C14B H14B 0.90(2) . ?
C14B C15B 1.393(3) . ?
C15B H15B 0.96(2) . ?
N3B C16B 1.341(2) . ?
N3B C20B 1.349(2) . ?
C16B H16B 0.94(2) . ?
C16B C17B 1.385(2) . ?
C17B H17B 0.93(2) . ?
C17B C18B 1.382(2) . ?
C18B H18B 0.88(2) . ?
C18B C19B 1.388(2) . ?
C19B H19B 0.96(2) . ?
C19B C20B 1.385(2) . ?
C20B H20B 0.87(2) . ?
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
Pd1A C1A N2A C2A -179.35(11) . . . . ?
Pd1A C1A N2A C10A -2.7(2) . . . . ?
Pd1A N3A C16A C17A -172.55(12) . . . . ?
Pd1A N3A C20A C19A 174.06(12) . . . . ?
F1A C5A C6A C7A -179.42(17) . . . . ?
F2A C11A C12A C13A -178.11(14) . . . . ?
N1A C1A N2A C2A 0.02(17) . . . . ?
N1A C1A N2A C10A 176.69(13) . . . . ?
N1A C4A C5A F1A 0.6(2) . . . . ?
N1A C4A C5A C6A -178.62(16) . . . . ?
N1A C4A C9A C8A 178.97(16) . . . . ?
C1A N1A C3A C2A -0.13(18) . . . . ?
C1A N1A C4A C5A 118.24(17) . . . . ?
C1A N1A C4A C9A -59.9(2) . . . . ?
C1A N2A C2A C3A -0.10(18) . . . . ?
C1A N2A C10A C11A 128.78(16) . . . . ?
C1A N2A C10A C15A -50.5(2) . . . . ?
N2A C2A C3A N1A 0.14(18) . . . . ?
N2A C10A C11A F2A 0.3(2) . . . . ?
N2A C10A C11A C12A -179.12(14) . . . . ?
N2A C10A C15A C14A 177.87(15) . . . . ?
C2A N2A C10A C11A -55.0(2) . . . . ?
C2A N2A C10A C15A 125.63(17) . . . . ?
C3A N1A C1A Pd1A 179.43(11) . . . . ?
C3A N1A C1A N2A 0.06(17) . . . . ?
C3A N1A C4A C5A -57.9(2) . . . . ?
C3A N1A C4A C9A 123.96(17) . . . . ?
C4A N1A C1A Pd1A 2.8(2) . . . . ?
C4A N1A C1A N2A -176.58(13) . . . . ?
C4A N1A C3A C2A 176.43(14) . . . . ?
C4A C5A C6A C7A -0.2(3) . . . . ?
C5A C4A C9A C8A 0.8(3) . . . . ?
C5A C6A C7A C8A 0.4(3) . . . . ?
C6A C7A C8A C9A 0.0(3) . . . . ?
C7A C8A C9A C4A -0.6(3) . . . . ?
C9A C4A C5A F1A 178.81(15) . . . . ?
C9A C4A C5A C6A -0.4(3) . . . . ?
C10A N2A C2A C3A -176.70(14) . . . . ?
C10A C11A C12A C13A 1.3(2) . . . . ?
C11A C10A C15A C14A -1.5(2) . . . . ?
C11A C12A C13A C14A -1.5(2) . . . . ?
C12A C13A C14A C15A 0.3(3) . . . . ?
C13A C14A C15A C10A 1.2(3) . . . . ?
C15A C10A C11A F2A 179.62(14) . . . . ?
C15A C10A C11A C12A 0.2(2) . . . . ?
N3A C16A C17A C18A -1.7(2) . . . . ?
C16A N3A C20A C19A -0.9(2) . . . . ?
C16A C17A C18A C19A -0.6(2) . . . . ?
C17A C18A C19A C20A 2.0(2) . . . . ?
C18A C19A C20A N3A -1.3(3) . . . . ?
C20A N3A C16A C17A 2.5(2) . . . . ?
Pd1B C1B N2B C2B 171.95(11) . . . . ?
Pd1B C1B N2B C10B -9.2(2) . . . . ?
Pd1B N3B C16B C17B 178.17(14) . . . . ?
Pd1B N3B C20B C19B -177.41(13) . . . . ?
F1B C5B C6B C7B 176.04(15) . . . . ?
F2B C11B C12B C13B -177.70(17) . . . . ?
N1B C1B N2B C2B -0.63(17) . . . . ?
N1B C1B N2B C10B 178.20(14) . . . . ?
N1B C4B C5B F1B 0.5(2) . . . . ?
N1B C4B C5B C6B 179.04(15) . . . . ?
N1B C4B C9B C8B -177.21(15) . . . . ?
C1B N1B C3B C2B -0.87(18) . . . . ?
C1B N1B C4B C5B -127.64(16) . . . . ?
C1B N1B C4B C9B 50.2(2) . . . . ?
C1B N2B C2B C3B 0.11(18) . . . . ?
C1B N2B C10B C11B -124.61(17) . . . . ?
C1B N2B C10B C15B 52.6(2) . . . . ?
N2B C2B C3B N1B 0.44(17) . . . . ?
N2B C10B C11B F2B -6.5(2) . . . . ?
N2B C10B C11B C12B 173.42(16) . . . . ?
N2B C10B C15B C14B -174.79(18) . . . . ?
C2B N2B C10B C11B 54.0(2) . . . . ?
C2B N2B C10B C15B -128.72(19) . . . . ?
C3B N1B C1B Pd1B -171.55(12) . . . . ?
C3B N1B C1B N2B 0.92(17) . . . . ?
C3B N1B C4B C5B 51.7(2) . . . . ?
C3B N1B C4B C9B -130.37(17) . . . . ?
C4B N1B C1B Pd1B 7.9(2) . . . . ?
C4B N1B C1B N2B -179.62(14) . . . . ?
C4B N1B C3B C2B 179.68(14) . . . . ?
C4B C5B C6B C7B -2.5(3) . . . . ?
C5B C4B C9B C8B 0.7(2) . . . . ?
C5B C6B C7B C8B 2.1(3) . . . . ?
C6B C7B C8B C9B -0.3(3) . . . . ?
C7B C8B C9B C4B -1.1(3) . . . . ?
C9B C4B C5B F1B -177.42(14) . . . . ?
C9B C4B C5B C6B 1.1(2) . . . . ?
C10B N2B C2B C3B -178.68(15) . . . . ?
C10B C11B C12B C13B 2.4(3) . . . . ?
C11B C10B C15B C14B 2.5(3) . . . . ?
C11B C12B C13B C14B 0.5(3) . . . . ?
C12B C13B C14B C15B -1.8(4) . . . . ?
C13B C14B C15B C10B 0.2(3) . . . . ?
C15B C10B C11B F2B 176.20(16) . . . . ?
C15B C10B C11B C12B -3.9(3) . . . . ?
N3B C16B C17B C18B -1.0(3) . . . . ?
C16B N3B C20B C19B -0.1(3) . . . . ?
C16B C17B C18B C19B 0.2(3) . . . . ?
C17B C18B C19B C20B 0.6(3) . . . . ?
C18B C19B C20B N3B -0.7(3) . . . . ?
C20B N3B C16B C17B 0.9(3) . . . . ?
