#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:04:34 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060914.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_7060914
loop_
_publ_author_name
'el-Krim Sandeli, Abd'
'Khiri-Meribout, Naima'
'Benzerka, Saida'
'Boulebd, Houssem'
'Gürbüz, Nevin'
'Özdemir, Namık'
'Özdemir, İsmail'
_publ_section_title
;
 Synthesis, structures, DFT calculations, and catalytic application in the
 direct arylation of five-membered heteroarenes with aryl bromides of
 novel palladium-N-heterocyclic carbene PEPPSI-type complexes
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17878
_journal_page_last               17892
_journal_paper_doi               10.1039/D1NJ03388C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C38 H39 Br2 N3 Pd'
_chemical_formula_sum            'C38 H39 Br2 N3 Pd'
_chemical_formula_weight         803.94
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.190(6)
_cell_angle_beta                 104.973(6)
_cell_angle_gamma                103.026(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3043(7)
_cell_length_b                   11.1447(9)
_cell_length_c                   17.5332(14)
_cell_measurement_reflns_used    24749
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      1.88
_cell_volume                     1705.1(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.802
_diffrn_reflns_theta_min         1.882
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.918
_exptl_absorpt_correction_T_max  0.3154
_exptl_absorpt_correction_T_min  0.1567
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.530
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0818P)²+1.2546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4779
_reflns_number_total             7945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03388c2.cif
_cod_data_source_block           namiko203
_cod_depositor_comments
'Adding full bibliography for 7060913--7060915.cif.'
_cod_database_code               7060914
_shelx_shelxl_version_number     2018/3
_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_min   0.225
_shelx_estimated_absorpt_t_max   0.307
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 0.31727(6) 0.15245(5) 0.75888(3) 0.04464(17) Uani 1 1 d . . . . .
Br1 Br 0.43191(10) -0.02317(7) 0.78388(6) 0.0667(3) Uani 1 1 d . . . . .
Br2 Br 0.21744(12) 0.33049(9) 0.72092(7) 0.0820(3) Uani 1 1 d . . . . .
N1 N 0.5530(7) 0.2648(5) 0.6800(3) 0.0484(14) Uani 1 1 d . . . . .
N2 N 0.6221(6) 0.3297(5) 0.8056(3) 0.0419(12) Uani 1 1 d . . . . .
N3 N 0.1010(7) 0.0517(6) 0.7693(4) 0.0528(15) Uani 1 1 d . . . . .
C1 C 0.5126(9) 0.2538(6) 0.7488(4) 0.0487(16) Uani 1 1 d . . . . .
C2 C 0.6912(8) 0.3536(6) 0.6931(4) 0.0461(16) Uani 1 1 d . . . . .
C3 C 0.7799(9) 0.4057(6) 0.6432(5) 0.0513(17) Uani 1 1 d . . . . .
H3 H 0.749204 0.380919 0.589340 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9124(9) 0.4935(7) 0.6751(5) 0.0524(18) Uani 1 1 d . . . . .
C5 C 1.0095(10) 0.5493(8) 0.6212(5) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.957837 0.517668 0.567366 0.098 Uiso 1 1 calc R U . . .
H5B H 1.106680 0.527828 0.636547 0.098 Uiso 1 1 calc R U . . .
H5C H 1.025349 0.637583 0.625635 0.098 Uiso 1 1 calc R U . . .
C6 C 0.9622(8) 0.5320(6) 0.7574(5) 0.0476(16) Uani 1 1 d . . . . .
C7 C 1.1122(9) 0.6243(7) 0.7926(6) 0.064(2) Uani 1 1 d . . . . .
H7A H 1.113084 0.658017 0.843575 0.096 Uiso 1 1 calc R U . . .
H7B H 1.124100 0.689714 0.758262 0.096 Uiso 1 1 calc R U . . .
H7C H 1.194898 0.584065 0.798275 0.096 Uiso 1 1 calc R U . . .
C8 C 0.8704(8) 0.4845(6) 0.8058(4) 0.0470(16) Uani 1 1 d . . . . .
H8 H 0.898044 0.511968 0.859239 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7355(8) 0.3945(6) 0.7727(4) 0.0436(15) Uani 1 1 d . . . . .
C10 C 0.4561(10) 0.1884(8) 0.6076(4) 0.061(2) Uani 1 1 d . . . . .
H10A H 0.359412 0.212516 0.591793 0.074 Uiso 1 1 calc R U . . .
H10B H 0.434111 0.102669 0.619543 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5263(9) 0.1983(7) 0.5392(4) 0.0540(18) Uani 1 1 d . . . . .
C12 C 0.4752(10) 0.2703(7) 0.4777(5) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.3484(13) 0.3352(9) 0.4762(7) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.357804 0.403309 0.443736 0.133 Uiso 1 1 calc R U . . .
H13B H 0.355906 0.365321 0.529125 0.133 Uiso 1 1 calc R U . . .
H13C H 0.250940 0.278154 0.454806 0.133 Uiso 1 1 calc R U . . .
C14 C 0.5469(11) 0.2810(8) 0.4155(5) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.5016(15) 0.3578(11) 0.3465(6) 0.106(4) Uani 1 1 d . . . . .
H15A H 0.392113 0.337205 0.325839 0.159 Uiso 1 1 calc R U . . .
H15B H 0.547474 0.340747 0.305573 0.159 Uiso 1 1 calc R U . . .
H15C H 0.536590 0.444045 0.364428 0.159 Uiso 1 1 calc R U . . .
C16 C 0.6615(11) 0.2234(8) 0.4174(5) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.708305 0.232145 0.376264 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7120(11) 0.1524(8) 0.4777(6) 0.068(2) Uani 1 1 d . . . . .
C18 C 0.8456(13) 0.0955(11) 0.4787(8) 0.103(4) Uani 1 1 d . . . . .
H18A H 0.930427 0.132889 0.522969 0.155 Uiso 1 1 calc R U . . .
H18B H 0.875050 0.109280 0.430407 0.155 Uiso 1 1 calc R U . . .
H18C H 0.815909 0.008279 0.483298 0.155 Uiso 1 1 calc R U . . .
C19 C 0.6429(10) 0.1393(7) 0.5401(5) 0.0570(19) Uani 1 1 d . . . . .
C20 C 0.6975(12) 0.0659(8) 0.6086(6) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.615794 0.036225 0.632626 0.119 Uiso 1 1 calc R U . . .
H20B H 0.782866 0.117892 0.647169 0.119 Uiso 1 1 calc R U . . .
H20C H 0.728507 -0.002909 0.589679 0.119 Uiso 1 1 calc R U . . .
C21 C 0.6145(8) 0.3404(6) 0.8889(4) 0.0461(16) Uani 1 1 d . . . . .
H21 H 0.508713 0.299762 0.887439 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7127(9) 0.2651(7) 0.9404(4) 0.0507(17) Uani 1 1 d . . . . .
C23 C 0.8699(12) 0.2981(11) 0.9623(7) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.921511 0.368490 0.944363 0.112 Uiso 1 1 calc R U . . .
C24 C 0.9513(13) 0.2265(12) 1.0111(7) 0.101(4) Uani 1 1 d . . . . .
H24 H 1.057749 0.250382 1.026141 0.121 Uiso 1 1 calc R U . . .
C25 C 0.8790(15) 0.1209(10) 1.0381(7) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.934603 0.070521 1.068352 0.104 Uiso 1 1 calc R U . . .
C26 C 0.7260(16) 0.0933(10) 1.0192(7) 0.103(4) Uani 1 1 d . . . . .
H26 H 0.674451 0.025609 1.039644 0.124 Uiso 1 1 calc R U . . .
C27 C 0.6435(12) 0.1629(9) 0.9702(6) 0.084(3) Uani 1 1 d . . . . .
H27 H 0.537041 0.139446 0.956927 0.101 Uiso 1 1 calc R U . . .
C28 C 0.6365(9) 0.4725(7) 0.9200(5) 0.0543(18) Uani 1 1 d . . . . .
C29 C 0.6984(11) 0.5087(8) 1.0000(5) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.736449 0.453797 1.034303 0.079 Uiso 1 1 calc R U . . .
C30 C 0.7037(13) 0.6258(11) 1.0287(7) 0.092(4) Uani 1 1 d . . . . .
H30 H 0.743598 0.648623 1.082683 0.110 Uiso 1 1 calc R U . . .
C31 C 0.6529(14) 0.7074(10) 0.9808(10) 0.102(4) Uani 1 1 d . . . . .
H31 H 0.660719 0.787030 1.001220 0.122 Uiso 1 1 calc R U . . .
C32 C 0.5886(13) 0.6740(9) 0.9008(8) 0.090(3) Uani 1 1 d . . . . .
H32 H 0.551967 0.730620 0.867495 0.108 Uiso 1 1 calc R U . . .
C33 C 0.5790(11) 0.5561(8) 0.8703(6) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.534042 0.532820 0.816650 0.083 Uiso 1 1 calc R U . . .
C34 C 0.0148(10) 0.1030(8) 0.8035(5) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.053091 0.184361 0.825312 0.075 Uiso 1 1 calc R U . . .
C35 C -0.1274(10) 0.0419(10) 0.8080(6) 0.074(3) Uani 1 1 d . . . . .
H35 H -0.185490 0.081815 0.830926 0.089 Uiso 1 1 calc R U . . .
C36 C -0.1818(11) -0.0772(9) 0.7786(6) 0.077(3) Uani 1 1 d . . . . .
H36 H -0.277348 -0.121042 0.781974 0.092 Uiso 1 1 calc R U . . .
C37 C -0.0972(11) -0.1316(9) 0.7446(7) 0.081(3) Uani 1 1 d . . . . .
H37 H -0.133680 -0.213693 0.723988 0.098 Uiso 1 1 calc R U . . .
C38 C 0.0456(10) -0.0652(8) 0.7402(6) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.103663 -0.103582 0.716230 0.080 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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
C1 Pd1 N3 176.8(2) . . ?
C1 Pd1 Br2 85.32(19) . . ?
N3 Pd1 Br2 91.57(17) . . ?
C1 Pd1 Br1 89.92(19) . . ?
N3 Pd1 Br1 93.23(17) . . ?
Br2 Pd1 Br1 173.05(4) . . ?
C1 N1 C2 108.8(6) . . ?
C1 N1 C10 120.4(6) . . ?
C2 N1 C10 130.8(6) . . ?
C1 N2 C9 109.3(6) . . ?
C1 N2 C21 122.7(6) . . ?
C9 N2 C21 128.0(6) . . ?
C38 N3 C34 117.4(7) . . ?
C38 N3 Pd1 120.6(6) . . ?
C34 N3 Pd1 122.0(5) . . ?
N2 C1 N1 108.5(6) . . ?
N2 C1 Pd1 126.9(5) . . ?
N1 C1 Pd1 124.4(5) . . ?
C9 C2 N1 106.8(6) . . ?
C9 C2 C3 119.9(7) . . ?
N1 C2 C3 133.2(7) . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C6 121.5(7) . . ?
C3 C4 C5 118.9(7) . . ?
C6 C4 C5 119.6(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C4 119.4(7) . . ?
C8 C6 C7 119.6(7) . . ?
C4 C6 C7 121.1(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 118.5(7) . . ?
C6 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C2 C9 C8 121.7(6) . . ?
C2 C9 N2 106.5(6) . . ?
C8 C9 N2 131.8(6) . . ?
N1 C10 C11 114.1(6) . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C19 C11 C12 122.1(8) . . ?
C19 C11 C10 118.8(8) . . ?
C12 C11 C10 119.0(8) . . ?
C11 C12 C14 117.6(8) . . ?
C11 C12 C13 122.6(8) . . ?
C14 C12 C13 119.8(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C12 119.6(8) . . ?
C16 C14 C15 118.5(9) . . ?
C12 C14 C15 121.9(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 123.0(8) . . ?
C14 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C19 118.9(8) . . ?
C16 C17 C18 120.6(9) . . ?
C19 C17 C18 120.4(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C17 118.7(8) . . ?
C11 C19 C20 120.4(8) . . ?
C17 C19 C20 120.8(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C28 112.6(6) . . ?
N2 C21 C22 111.1(6) . . ?
C28 C21 C22 116.3(6) . . ?
N2 C21 H21 105.2 . . ?
C28 C21 H21 105.2 . . ?
C22 C21 H21 105.2 . . ?
C27 C22 C23 117.4(8) . . ?
C27 C22 C21 119.2(8) . . ?
C23 C22 C21 123.3(7) . . ?
C22 C23 C24 119.9(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.7(11) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 117.5(10) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C25 C26 C27 121.3(10) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 122.0(10) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C33 118.6(8) . . ?
C29 C28 C21 120.6(7) . . ?
C33 C28 C21 120.3(7) . . ?
C30 C29 C28 120.0(10) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 121.4(11) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.1(10) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.9(11) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 119.9(10) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
N3 C34 C35 123.2(8) . . ?
N3 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C36 C35 C34 118.8(9) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 119.4(9) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N3 C38 C37 121.5(9) . . ?
N3 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
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 C1 1.965(8) . ?
Pd1 N3 2.127(6) . ?
Pd1 Br2 2.4102(10) . ?
Pd1 Br1 2.4281(9) . ?
N1 C1 1.353(9) . ?
N1 C2 1.396(9) . ?
N1 C10 1.472(9) . ?
N2 C1 1.341(9) . ?
N2 C9 1.399(8) . ?
N2 C21 1.484(8) . ?
N3 C38 1.325(10) . ?
N3 C34 1.330(10) . ?
C2 C9 1.384(10) . ?
C2 C3 1.401(9) . ?
C3 C4 1.366(10) . ?
C3 H3 0.9300 . ?
C4 C6 1.421(11) . ?
C4 C5 1.519(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.385(9) . ?
C6 C7 1.506(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.397(10) . ?
C8 H8 0.9300 . ?
C10 C11 1.501(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C19 1.386(11) . ?
C11 C12 1.406(11) . ?
C12 C14 1.411(12) . ?
C12 C13 1.512(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.357(13) . ?
C14 C15 1.523(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.382(13) . ?
C16 H16 0.9300 . ?
C17 C19 1.401(12) . ?
C17 C18 1.514(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.511(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C28 1.509(10) . ?
C21 C22 1.519(10) . ?
C21 H21 0.9800 . ?
C22 C27 1.361(11) . ?
C22 C23 1.372(12) . ?
C23 C24 1.381(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.336(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.384(11) . ?
C28 C33 1.390(12) . ?
C29 C30 1.375(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.333(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.368(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.348(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.337(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
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
C9 N2 C1 N1 1.4(7) . . . . ?
C21 N2 C1 N1 -179.7(6) . . . . ?
C9 N2 C1 Pd1 -173.9(5) . . . . ?
C21 N2 C1 Pd1 5.0(9) . . . . ?
C2 N1 C1 N2 -1.7(8) . . . . ?
C10 N1 C1 N2 177.8(6) . . . . ?
C2 N1 C1 Pd1 173.8(5) . . . . ?
C10 N1 C1 Pd1 -6.7(9) . . . . ?
C1 N1 C2 C9 1.2(8) . . . . ?
C10 N1 C2 C9 -178.2(7) . . . . ?
C1 N1 C2 C3 -176.2(8) . . . . ?
C10 N1 C2 C3 4.4(13) . . . . ?
C9 C2 C3 C4 2.3(11) . . . . ?
N1 C2 C3 C4 179.4(7) . . . . ?
C2 C3 C4 C6 0.6(11) . . . . ?
C2 C3 C4 C5 179.4(7) . . . . ?
C3 C4 C6 C8 -3.6(10) . . . . ?
C5 C4 C6 C8 177.5(7) . . . . ?
C3 C4 C6 C7 177.0(7) . . . . ?
C5 C4 C6 C7 -1.9(10) . . . . ?
C4 C6 C8 C9 3.7(10) . . . . ?
C7 C6 C8 C9 -176.9(6) . . . . ?
N1 C2 C9 C8 -180.0(6) . . . . ?
C3 C2 C9 C8 -2.2(10) . . . . ?
N1 C2 C9 N2 -0.4(7) . . . . ?
C3 C2 C9 N2 177.5(6) . . . . ?
C6 C8 C9 C2 -0.9(10) . . . . ?
C6 C8 C9 N2 179.6(7) . . . . ?
C1 N2 C9 C2 -0.6(7) . . . . ?
C21 N2 C9 C2 -179.4(6) . . . . ?
C1 N2 C9 C8 178.9(7) . . . . ?
C21 N2 C9 C8 0.2(11) . . . . ?
C1 N1 C10 C11 -172.0(7) . . . . ?
C2 N1 C10 C11 7.4(12) . . . . ?
N1 C10 C11 C19 75.0(9) . . . . ?
N1 C10 C11 C12 -103.0(8) . . . . ?
C19 C11 C12 C14 0.1(11) . . . . ?
C10 C11 C12 C14 178.1(7) . . . . ?
C19 C11 C12 C13 -179.9(8) . . . . ?
C10 C11 C12 C13 -2.0(12) . . . . ?
C11 C12 C14 C16 -0.6(12) . . . . ?
C13 C12 C14 C16 179.5(8) . . . . ?
C11 C12 C14 C15 -179.3(8) . . . . ?
C13 C12 C14 C15 0.8(13) . . . . ?
C12 C14 C16 C17 0.7(13) . . . . ?
C15 C14 C16 C17 179.5(9) . . . . ?
C14 C16 C17 C19 -0.4(13) . . . . ?
C14 C16 C17 C18 -177.0(9) . . . . ?
C12 C11 C19 C17 0.2(12) . . . . ?
C10 C11 C19 C17 -177.8(7) . . . . ?
C12 C11 C19 C20 178.2(8) . . . . ?
C10 C11 C19 C20 0.2(11) . . . . ?
C16 C17 C19 C11 -0.1(12) . . . . ?
C18 C17 C19 C11 176.5(8) . . . . ?
C16 C17 C19 C20 -178.0(8) . . . . ?
C18 C17 C19 C20 -1.5(13) . . . . ?
C1 N2 C21 C28 -127.8(7) . . . . ?
C9 N2 C21 C28 50.8(9) . . . . ?
C1 N2 C21 C22 99.7(7) . . . . ?
C9 N2 C21 C22 -81.7(8) . . . . ?
N2 C21 C22 C27 -111.5(8) . . . . ?
C28 C21 C22 C27 118.0(9) . . . . ?
N2 C21 C22 C23 72.0(10) . . . . ?
C28 C21 C22 C23 -58.6(11) . . . . ?
C27 C22 C23 C24 1.6(17) . . . . ?
C21 C22 C23 C24 178.3(10) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -4(2) . . . . ?
C24 C25 C26 C27 4(2) . . . . ?
C23 C22 C27 C26 -1.1(16) . . . . ?
C21 C22 C27 C26 -177.9(10) . . . . ?
C25 C26 C27 C22 -2(2) . . . . ?
N2 C21 C28 C29 -151.7(7) . . . . ?
C22 C21 C28 C29 -21.8(10) . . . . ?
N2 C21 C28 C33 35.7(10) . . . . ?
C22 C21 C28 C33 165.6(7) . . . . ?
C33 C28 C29 C30 -0.7(13) . . . . ?
C21 C28 C29 C30 -173.5(8) . . . . ?
C28 C29 C30 C31 -1.3(16) . . . . ?
C29 C30 C31 C32 2.1(17) . . . . ?
C30 C31 C32 C33 -0.9(17) . . . . ?
C31 C32 C33 C28 -1.2(15) . . . . ?
C29 C28 C33 C32 2.0(13) . . . . ?
C21 C28 C33 C32 174.7(8) . . . . ?
C38 N3 C34 C35 -1.5(13) . . . . ?
Pd1 N3 C34 C35 177.2(7) . . . . ?
N3 C34 C35 C36 2.0(15) . . . . ?
C34 C35 C36 C37 -1.3(15) . . . . ?
C35 C36 C37 C38 0.2(16) . . . . ?
C34 N3 C38 C37 0.4(13) . . . . ?
Pd1 N3 C38 C37 -178.4(7) . . . . ?
C36 C37 C38 N3 0.3(16) . . . . ?
