#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:00:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714560.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_7714560
loop_
_publ_author_name
'Ibáñez-Ibáñez, Laura'
'Mollar-Cuni, Andres'
'Apaloo-Messan, Edmond'
'Sharma, Akhilesh K.'
'Mata, Jose A.'
'Maseras, Feliu'
'Vicent, Cristian'
_publ_section_title
;
 Ion mobility mass spectrometry uncovers regioselectivity in the
 carboxylate-assisted C-H activation of palladium N-heterocyclic carbene
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              656
_journal_page_last               665
_journal_paper_doi               10.1039/d3dt02793g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C16 H25 Br2 N3 Pd'
_chemical_formula_sum            'C16 H25 Br2 N3 Pd'
_chemical_formula_weight         525.619
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.415(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8237(2)
_cell_length_b                   8.7247(1)
_cell_length_c                   16.4465(2)
_cell_measurement_reflns_used    23589
_cell_measurement_temperature    200.0(3)
_cell_measurement_theta_max      71.6960
_cell_measurement_theta_min      4.5870
_cell_volume                     1944.34(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00 120.00  140
  2  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00-150.00  140
  3  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00 -60.00  140
  4  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00 -90.00  140
  5  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00   0.00  140
  6  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00-120.00  140
  7  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00-180.00  140
  8  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00 150.00  140
  9  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00 -30.00  140
 10  ω      9.00  42.00   0.30    1.00    --   42.87  82.00  -3.99  110
 11  ω     10.00  40.90   0.30    1.00    --   42.87  79.00 -48.65  103
 12  ω     74.00 174.20   0.30    1.00    --  102.61  61.00 -90.00  334
 13  ω     77.00 176.00   0.30    1.00    --  102.61  45.00 -30.00  330
 14  ω     74.00 177.20   0.30    1.00    --  102.61  30.00 120.00  344
 15  ω     75.00 174.00   0.30    1.00    --  102.61  55.00 -28.68  330
 16  ω    103.00 178.00   0.30    1.00    --  102.61  77.00 120.00  250
 17  ω     26.00  56.00   0.30    1.00    --  102.61 -30.00 -90.00  100
 18  ω     74.00 174.20   0.30    1.00    --  102.61  60.00-133.46  334
 19  ω    103.00 178.00   0.30    1.00    --  102.61  77.00-180.00  250
 20  ω     74.00 174.20   0.30    1.00    --  102.61  61.00 -60.00  334
 21  ω     30.00  72.00   0.30    1.00    --  102.61 -45.00 150.00  140
 22  ω     77.00 176.00   0.30    1.00    --  102.61  45.00 -90.00  330
 23  ω     30.00  93.00   0.30    1.00    --  102.61 -61.00  90.00  210
 24  ω     30.00  72.00   0.30    1.00    --  102.61 -45.00 120.00  140
 25  ω     30.00  93.00   0.30    1.00    --  102.61 -61.00-120.00  210
 26  ω     29.00 113.00   0.30    1.00    --  102.61-125.00  60.00  280
 27  ω     74.00 174.20   0.30    1.00    --  102.61  57.00 -72.35  334
 28  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00  30.00  140
 29  ω     -5.00  37.00   0.30    1.00    --  -42.87  19.00  60.00  140
 30  ω     27.00  99.00   0.30    1.00    --   42.87-125.00 -30.00  240
 31  ω     10.00  40.90   0.30    1.00    --   42.87  80.00 -87.07  103
 32  ω     10.00  40.90   0.30    1.00    --   42.87  80.00  76.30  103
 33  ω      9.00  42.00   0.30    1.00    --   42.87  82.00  38.39  110
 34  ω     10.00  40.90   0.30    1.00    --   42.87  78.00 166.48  103
 35  ω     10.00  40.90   0.30    1.00    --   42.87  80.00-133.76  103
 36  ω     20.00 105.20   0.30    1.00    --  102.61 -94.00  90.00  284
 37  ω     74.00 174.20   0.30    1.00    --  102.61  61.00   0.00  334
 38  ω     29.00 113.00   0.30    1.00    --  102.61-125.00 -90.00  280
 39  ω     73.00 175.00   0.30    1.00    --  102.61  63.00 159.39  340
 40  ω     73.00 175.00   0.30    1.00    --  102.61  66.00  38.60  340
 41  ω     74.00 174.20   0.30    1.00    --  102.61  59.00 131.70  334
 42  ω     26.00  56.00   0.30    1.00    --  102.61 -30.00-180.00  100
 43  ω     74.00 137.00   0.30    1.00    --  102.61  61.00  60.00  210
 44  ω     73.00 175.00   0.30    1.00    --  102.61  63.00-171.06  340
;
_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      -0.0116836000
_diffrn_orient_matrix_UB_12      0.0586599000
_diffrn_orient_matrix_UB_13      0.0858608000
_diffrn_orient_matrix_UB_21      0.0878768000
_diffrn_orient_matrix_UB_22      -0.1000286000
_diffrn_orient_matrix_UB_23      0.0413663000
_diffrn_orient_matrix_UB_31      0.0711969000
_diffrn_orient_matrix_UB_32      0.1331815000
_diffrn_orient_matrix_UB_33      -0.0067684000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34828
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.65
_diffrn_reflns_theta_min         3.82
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       needle
_exptl_crystal_F_000             1029.819
_exptl_crystal_preparation
'slow diffusion of n-hexanes into a concentrated solution of the palladium complex in diclhoromethane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.9093
_refine_diff_density_min         -0.5712
_refine_diff_density_rms         0.0807
_refine_ls_d_res_high            0.8122
_refine_ls_d_res_low             11.5608
_refine_ls_extinction_coef       0.00077(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0386
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          -0.0045
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+3.0906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -16
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -11
_reflns_number_gt                3703
_reflns_number_total             3785
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02793g2.cif
_cod_data_source_block           str2251_auto
_cod_depositor_comments          'Adding full bibliography for 7714560.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7714560
_chemical_oxdiff_formula         'C16 H25 N3 Br2 Pd'
_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.a Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C16(H16a,H16b), C15(H15a,H15b), C17(H17a,H17b), C20(H20a,
 H20b), C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C7(H7), C14(H14), C11(H11), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C22(H22a,H22b,H22c)
;
_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 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.704
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-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_refinement_flags_posn
Pd1 Pd 0.516551(12) 0.742174(19) 0.211292(10) 0.02041(8) Uani 1.000000 .
Br2 Br 0.64128(2) 0.84294(3) 0.140290(17) 0.03151(9) Uani 1.000000 .
Br3 Br 0.40140(2) 0.63779(3) 0.290495(19) 0.03579(9) Uani 1.000000 .
N8 N 0.38986(15) 1.0159(2) 0.20153(13) 0.0255(4) Uani 1.000000 .
N5 N 0.52488(15) 1.0572(2) 0.28859(12) 0.0239(4) Uani 1.000000 .
N9 N 0.54560(15) 0.5224(2) 0.17100(13) 0.0250(4) Uani 1.000000 .
C4 C 0.47641(18) 0.9507(3) 0.23679(14) 0.0228(5) Uani 1.000000 .
C10 C 0.6259(2) 0.4390(3) 0.20087(17) 0.0313(6) Uani 1.000000 .
H10 H 0.6729(2) 0.4777(3) 0.24634(17) 0.0376(7) Uiso 1.000000 R
C19 C 0.3103(2) 0.9398(3) 0.14320(17) 0.0320(6) Uani 1.000000 .
H19a H 0.3356(2) 0.8417(3) 0.12553(17) 0.0384(7) Uiso 1.000000 R
H19b H 0.2562(2) 0.9154(3) 0.17253(17) 0.0384(7) Uiso 1.000000 R
C6 C 0.4686(2) 1.1890(3) 0.28567(16) 0.0284(5) Uani 1.000000 .
H6 H 0.4863(2) 1.2802(3) 0.31656(16) 0.0341(6) Uiso 1.000000 R
C7 C 0.3845(2) 1.1637(3) 0.23122(16) 0.0288(5) Uani 1.000000 .
H7 H 0.3314(2) 1.2336(3) 0.21584(16) 0.0346(7) Uiso 1.000000 R
C16 C 0.6091(2) 1.0108(3) 0.43327(16) 0.0318(6) Uani 1.000000 .
H16a H 0.5662(2) 1.0923(3) 0.44865(16) 0.0381(7) Uiso 1.000000 R
H16b H 0.5760(2) 0.9112(3) 0.43734(16) 0.0381(7) Uiso 1.000000 R
C15 C 0.62045(19) 1.0353(3) 0.34439(15) 0.0292(5) Uani 1.000000 .
H15a H 0.65405(19) 0.9454(3) 0.32582(15) 0.0350(7) Uiso 1.000000 R
H15b H 0.66233(19) 1.1265(3) 0.34168(15) 0.0350(7) Uiso 1.000000 R
C14 C 0.4804(2) 0.4667(3) 0.10689(18) 0.0351(6) Uani 1.000000 .
H14 H 0.4228(2) 0.5249(3) 0.08581(18) 0.0422(7) Uiso 1.000000 R
C11 C 0.6427(2) 0.2984(4) 0.1677(2) 0.0420(7) Uani 1.000000 .
H11 H 0.6998(2) 0.2407(4) 0.1907(2) 0.0504(9) Uiso 1.000000 R
C18 C 0.6941(3) 0.9949(5) 0.58348(18) 0.0477(8) Uani 1.000000 .
H18a H 0.6589(18) 0.8992(16) 0.5891(4) 0.0715(12) Uiso 1.000000 GR
H18b H 0.7590(3) 0.992(3) 0.6206(2) 0.0715(12) Uiso 1.000000 GR
H18c H 0.6560(17) 1.0817(17) 0.5982(6) 0.0715(12) Uiso 1.000000 GR
C13 C 0.4932(3) 0.3283(4) 0.0701(2) 0.0434(7) Uani 1.000000 .
H13 H 0.4457(3) 0.2926(4) 0.0241(2) 0.0520(9) Uiso 1.000000 R
C12 C 0.5757(3) 0.2426(3) 0.1008(2) 0.0459(8) Uani 1.000000 .
H12 H 0.5864(3) 0.1469(3) 0.0765(2) 0.0550(10) Uiso 1.000000 R
C17 C 0.7074(2) 1.0123(4) 0.49434(17) 0.0346(6) Uani 1.000000 .
H17a H 0.7491(2) 0.9276(4) 0.48079(17) 0.0415(7) Uiso 1.000000 R
H17b H 0.7419(2) 1.1099(4) 0.48865(17) 0.0415(7) Uiso 1.000000 R
C20 C 0.2692(3) 1.0313(4) 0.06816(19) 0.0469(8) Uani 1.000000 .
H20a H 0.2436(3) 1.1298(4) 0.08509(19) 0.0563(9) Uiso 1.000000 R
H20b H 0.3224(3) 1.0544(4) 0.03760(19) 0.0563(9) Uiso 1.000000 R
C21 C 0.1862(3) 0.9454(4) 0.0111(3) 0.0658(12) Uani 1.000000 .
H21a H 0.2153(3) 0.8639(4) -0.0183(3) 0.0790(14) Uiso 1.000000 R
H21b H 0.1438(3) 0.8955(4) 0.0453(3) 0.0790(14) Uiso 1.000000 R
C22 C 0.1245(3) 1.0457(6) -0.0506(3) 0.0787(14) Uani 1.000000 .
H22a H 0.1659(6) 1.095(3) -0.0850(15) 0.118(2) Uiso 1.000000 GR
H22b H 0.0734(17) 0.9844(9) -0.0858(15) 0.118(2) Uiso 1.000000 GR
H22c H 0.093(2) 1.124(3) -0.0219(3) 0.118(2) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Br3 Pd1 Br2 175.936(12) . . ?
N9 Pd1 Br2 88.88(6) . . ?
N9 Pd1 Br3 90.77(6) . . ?
C4 Pd1 Br2 91.41(7) . . ?
C4 Pd1 Br3 89.43(7) . . ?
C4 Pd1 N9 172.94(9) . . ?
C19 N8 C4 125.3(2) . . ?
C7 N8 C4 110.2(2) . . ?
C7 N8 C19 124.5(2) . . ?
C6 N5 C4 110.2(2) . . ?
C15 N5 C4 125.5(2) . . ?
C15 N5 C6 124.2(2) . . ?
C10 N9 Pd1 125.41(18) . . ?
C14 N9 Pd1 116.18(18) . . ?
C14 N9 C10 118.3(2) . . ?
N8 C4 Pd1 124.13(18) . . ?
N5 C4 Pd1 130.22(18) . . ?
N5 C4 N8 105.6(2) . . ?
H10 C10 N9 118.99(15) . . ?
C11 C10 N9 122.0(3) . . ?
C11 C10 H10 118.99(19) . . ?
H19a C19 N8 108.65(14) . . ?
H19b C19 N8 108.65(15) . . ?
H19b C19 H19a 107.6 . . ?
C20 C19 N8 114.5(2) . . ?
C20 C19 H19a 108.65(18) . . ?
C20 C19 H19b 108.65(19) . . ?
H6 C6 N5 126.43(14) . . ?
C7 C6 N5 107.1(2) . . ?
C7 C6 H6 126.43(16) . . ?
C6 C7 N8 106.8(2) . . ?
H7 C7 N8 126.59(14) . . ?
H7 C7 C6 126.59(16) . . ?
H16b C16 H16a 107.8 . . ?
C15 C16 H16a 109.05(15) . . ?
C15 C16 H16b 109.05(15) . . ?
C17 C16 H16a 109.05(16) . . ?
C17 C16 H16b 109.05(16) . . ?
C17 C16 C15 112.7(2) . . ?
C16 C15 N5 111.7(2) . . ?
H15a C15 N5 109.28(13) . . ?
H15a C15 C16 109.28(16) . . ?
H15b C15 N5 109.28(14) . . ?
H15b C15 C16 109.28(15) . . ?
H15b C15 H15a 107.9 . . ?
H14 C14 N9 118.65(16) . . ?
C13 C14 N9 122.7(3) . . ?
C13 C14 H14 118.65(19) . . ?
H11 C11 C10 120.32(19) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.32(18) . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C17 C18 H18a 109.5 . . ?
C17 C18 H18b 109.5 . . ?
C17 C18 H18c 109.5 . . ?
H13 C13 C14 120.52(19) . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.52(19) . . ?
C13 C12 C11 118.6(3) . . ?
H12 C12 C11 120.68(18) . . ?
H12 C12 C13 120.68(19) . . ?
C18 C17 C16 111.9(2) . . ?
H17a C17 C16 109.23(16) . . ?
H17a C17 C18 109.23(18) . . ?
H17b C17 C16 109.23(16) . . ?
H17b C17 C18 109.23(19) . . ?
H17b C17 H17a 107.9 . . ?
H20a C20 C19 109.36(18) . . ?
H20b C20 C19 109.36(19) . . ?
H20b C20 H20a 108.0 . . ?
C21 C20 C19 111.3(3) . . ?
C21 C20 H20a 109.4(2) . . ?
C21 C20 H20b 109.4(2) . . ?
H21a C21 C20 109.0(2) . . ?
H21b C21 C20 109.0(2) . . ?
H21b C21 H21a 107.8 . . ?
C22 C21 C20 113.1(3) . . ?
C22 C21 H21a 109.0(3) . . ?
C22 C21 H21b 109.0(3) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 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 Br2 2.4303(3) . ?
Pd1 Br3 2.4250(3) . ?
Pd1 N9 2.094(2) . ?
Pd1 C4 1.972(2) . ?
N8 C4 1.348(3) . ?
N8 C19 1.467(3) . ?
N8 C7 1.386(3) . ?
N5 C4 1.346(3) . ?
N5 C6 1.384(3) . ?
N5 C15 1.464(3) . ?
N9 C10 1.336(3) . ?
N9 C14 1.336(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.485(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.337(4) . ?
C7 H7 0.9500 . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C15 1.516(4) . ?
C16 C17 1.522(4) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(5) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C18 C17 1.520(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.374(5) . ?
C12 H12 0.9500 . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C20 C21 1.527(5) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.477(6) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
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 N9 C10 C11 -176.0(2) . . . . ?
Pd1 N9 C14 C13 175.5(2) . . . . ?
Pd1 C4 N8 C19 3.9(3) . . . . ?
Pd1 C4 N8 C7 -178.9(2) . . . . ?
Pd1 C4 N5 C6 179.0(2) . . . . ?
Pd1 C4 N5 C15 -4.7(3) . . . . ?
N8 C4 N5 C6 -0.0(2) . . . . ?
N8 C4 N5 C15 176.27(18) . . . . ?
N8 C19 C20 C21 -179.4(3) . . . . ?
N8 C7 C6 N5 0.4(2) . . . . ?
N5 C15 C16 C17 -171.2(2) . . . . ?
N9 C10 C11 C12 1.1(3) . . . . ?
N9 C14 C13 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C19 C20 C21 C22 163.3(4) . . . . ?
C14 C13 C12 C11 0.1(4) . . . . ?
