#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:04:34 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060915.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_7060915
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         'C37 H37 Br2 N3 O3 Pd'
_chemical_formula_sum            'C37 H37 Br2 N3 O3 Pd'
_chemical_formula_weight         837.91
_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'
_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                90
_cell_angle_beta                 106.908(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9557(9)
_cell_length_b                   16.6440(8)
_cell_length_c                   18.4136(13)
_cell_measurement_reflns_used    71823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.68
_cell_volume                     3505.7(4)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.737
_diffrn_reflns_theta_min         1.683
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  0.7055
_exptl_absorpt_correction_T_min  0.2890
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0534
_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)+(0.0404P)²+1.4598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6602
_reflns_number_total             8206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03388c2.cif
_cod_data_source_block           namiko208
_cod_depositor_comments
'Adding full bibliography for 7060913--7060915.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060915
_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   0.342
_shelx_estimated_absorpt_t_max   0.745
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.84497(2) 0.48564(2) 0.68819(2) 0.03909(8) Uani 1 1 d . . . . .
Br1 Br 0.79162(4) 0.44181(3) 0.55644(2) 0.05841(13) Uani 1 1 d . . . . .
Br2 Br 0.88661(4) 0.53521(3) 0.81599(2) 0.06376(14) Uani 1 1 d . . . . .
O1 O 0.5287(3) 0.5156(2) 0.89252(17) 0.0718(9) Uani 1 1 d . . . . .
O2 O 0.2979(3) 0.5033(2) 0.8428(2) 0.0743(10) Uani 1 1 d . . . . .
O3 O 0.1827(3) 0.5149(3) 0.69370(19) 0.0767(10) Uani 1 1 d . . . . .
N1 N 0.6295(2) 0.58091(19) 0.62985(17) 0.0410(7) Uani 1 1 d . . . . .
N2 N 0.7833(2) 0.65547(18) 0.64188(16) 0.0390(6) Uani 1 1 d . . . . .
N3 N 0.9496(3) 0.3828(2) 0.72466(19) 0.0496(8) Uani 1 1 d . . . . .
C1 C 0.7475(3) 0.5809(2) 0.65272(18) 0.0371(7) Uani 1 1 d . . . . .
C2 C 0.5889(3) 0.6562(2) 0.6005(2) 0.0411(8) Uani 1 1 d . . . . .
C3 C 0.4764(3) 0.6842(3) 0.5668(2) 0.0482(9) Uani 1 1 d . . . . .
H3 H 0.411819 0.651409 0.562447 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4629(3) 0.7623(3) 0.5398(2) 0.0510(10) Uani 1 1 d . . . . .
C5 C 0.3413(4) 0.7941(3) 0.5025(3) 0.0741(14) Uani 1 1 d . . . . .
H5A H 0.285138 0.752221 0.500100 0.111 Uiso 1 1 calc R U . . .
H5B H 0.335957 0.812103 0.452061 0.111 Uiso 1 1 calc R U . . .
H5C H 0.325534 0.838255 0.531625 0.111 Uiso 1 1 calc R U . . .
C6 C 0.5618(4) 0.8120(2) 0.5482(2) 0.0494(9) Uani 1 1 d . . . . .
C7 C 0.5468(4) 0.8952(3) 0.5164(3) 0.0685(13) Uani 1 1 d . . . . .
H7A H 0.621717 0.920858 0.527131 0.103 Uiso 1 1 calc R U . . .
H7B H 0.497335 0.925374 0.539157 0.103 Uiso 1 1 calc R U . . .
H7C H 0.511599 0.892780 0.462467 0.103 Uiso 1 1 calc R U . . .
C8 C 0.6732(3) 0.7829(2) 0.5827(2) 0.0486(9) Uani 1 1 d . . . . .
H8 H 0.738309 0.815612 0.588585 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6857(3) 0.7041(2) 0.60832(19) 0.0405(8) Uani 1 1 d . . . . .
C10 C 0.5542(3) 0.5118(3) 0.6290(2) 0.0499(9) Uani 1 1 d . . . . .
H10A H 0.601920 0.463607 0.638545 0.060 Uiso 1 1 calc R U . . .
H10B H 0.499222 0.506899 0.578747 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4866(3) 0.5166(2) 0.6867(2) 0.0468(8) Uani 1 1 d . . . . .
C12 C 0.5451(3) 0.5166(3) 0.7632(2) 0.0507(9) Uani 1 1 d . . . . .
H12 H 0.626329 0.517145 0.779734 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4813(4) 0.5157(3) 0.8156(2) 0.0531(9) Uani 1 1 d . . . . .
C14 C 0.6515(5) 0.5162(4) 0.9213(3) 0.0873(17) Uani 1 1 d . . . . .
H14A H 0.682625 0.468464 0.905258 0.131 Uiso 1 1 calc R U . . .
H14B H 0.673600 0.518006 0.975744 0.131 Uiso 1 1 calc R U . . .
H14C H 0.681956 0.562607 0.902515 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3600(4) 0.5131(3) 0.7904(2) 0.0549(10) Uani 1 1 d . . . . .
C16 C 0.2543(6) 0.5743(5) 0.8652(4) 0.108(2) Uani 1 1 d . . . . .
H16A H 0.318316 0.608281 0.891279 0.162 Uiso 1 1 calc R U . . .
H16B H 0.208087 0.561599 0.898371 0.162 Uiso 1 1 calc R U . . .
H16C H 0.206749 0.601771 0.821118 0.162 Uiso 1 1 calc R U . . .
C17 C 0.3021(3) 0.5147(3) 0.7135(2) 0.0563(10) Uani 1 1 d . . . . .
C18 C 0.1211(4) 0.5132(4) 0.6166(3) 0.0825(17) Uani 1 1 d . . . . .
H18A H 0.136330 0.561629 0.592760 0.124 Uiso 1 1 calc R U . . .
H18B H 0.038873 0.509152 0.610866 0.124 Uiso 1 1 calc R U . . .
H18C H 0.145698 0.467674 0.593109 0.124 Uiso 1 1 calc R U . . .
C19 C 0.3655(3) 0.5164(3) 0.6616(2) 0.0505(9) Uani 1 1 d . . . . .
H19 H 0.327012 0.517547 0.609821 0.061 Uiso 1 1 calc R U . . .
C20 C 0.9078(3) 0.6785(2) 0.6606(2) 0.0422(8) Uani 1 1 d . . . . .
H20 H 0.951675 0.627895 0.668850 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9350(3) 0.7186(2) 0.5933(2) 0.0445(8) Uani 1 1 d . . . . .
C22 C 0.9192(4) 0.6755(3) 0.5272(2) 0.0601(11) Uani 1 1 d . . . . .
H22 H 0.888172 0.623867 0.523327 0.072 Uiso 1 1 calc R U . . .
C23 C 0.9495(5) 0.7087(4) 0.4664(3) 0.0740(14) Uani 1 1 d . . . . .
H23 H 0.939375 0.679074 0.422107 0.089 Uiso 1 1 calc R U . . .
C24 C 0.9939(5) 0.7844(4) 0.4714(3) 0.0807(16) Uani 1 1 d . . . . .
H24 H 1.015277 0.806007 0.430748 0.097 Uiso 1 1 calc R U . . .
C25 C 1.0073(5) 0.8287(3) 0.5354(3) 0.0815(16) Uani 1 1 d . . . . .
H25 H 1.035926 0.880867 0.538110 0.098 Uiso 1 1 calc R U . . .
C26 C 0.9781(4) 0.7958(3) 0.5964(3) 0.0637(12) Uani 1 1 d . . . . .
H26 H 0.987637 0.826224 0.640215 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9508(3) 0.7249(2) 0.7347(2) 0.0470(9) Uani 1 1 d . . . . .
C28 C 1.0701(4) 0.7327(4) 0.7672(3) 0.0758(15) Uani 1 1 d . . . . .
H28 H 1.120781 0.711227 0.742354 0.091 Uiso 1 1 calc R U . . .
C29 C 1.1156(5) 0.7717(4) 0.8356(3) 0.0920(19) Uani 1 1 d . . . . .
H29 H 1.196173 0.776107 0.856154 0.110 Uiso 1 1 calc R U . . .
C30 C 1.0447(5) 0.8032(3) 0.8728(3) 0.0770(15) Uani 1 1 d . . . . .
H30 H 1.075596 0.829132 0.919025 0.092 Uiso 1 1 calc R U . . .
C31 C 0.9270(5) 0.7968(3) 0.8418(3) 0.0688(13) Uani 1 1 d . . . . .
H31 H 0.877298 0.818551 0.867213 0.083 Uiso 1 1 calc R U . . .
C32 C 0.8799(4) 0.7583(3) 0.7727(2) 0.0579(11) Uani 1 1 d . . . . .
H32 H 0.799170 0.755166 0.752160 0.069 Uiso 1 1 calc R U . . .
C33 C 1.0604(4) 0.3894(3) 0.7691(3) 0.0651(12) Uani 1 1 d . . . . .
H33 H 1.089899 0.440072 0.785468 0.078 Uiso 1 1 calc R U . . .
C34 C 1.1318(5) 0.3232(4) 0.7913(3) 0.0891(19) Uani 1 1 d . . . . .
H34 H 1.209344 0.329861 0.819843 0.107 Uiso 1 1 calc R U . . .
C35 C 1.0888(7) 0.2491(4) 0.7716(4) 0.103(2) Uani 1 1 d . . . . .
H35 H 1.135075 0.203884 0.787780 0.123 Uiso 1 1 calc R U . . .
C36 C 0.9766(7) 0.2415(3) 0.7276(4) 0.0892(18) Uani 1 1 d . . . . .
H36 H 0.945126 0.190826 0.713300 0.107 Uiso 1 1 calc R U . . .
C37 C 0.9095(5) 0.3092(3) 0.7043(3) 0.0665(12) Uani 1 1 d . . . . .
H37 H 0.833270 0.303137 0.673104 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'
O O 0.0106 0.0060 '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 179.17(14) . . ?
C1 Pd1 Br2 88.99(10) . . ?
N3 Pd1 Br2 91.83(9) . . ?
C1 Pd1 Br1 87.27(10) . . ?
N3 Pd1 Br1 91.91(10) . . ?
Br2 Pd1 Br1 176.09(2) . . ?
C13 O1 C14 117.6(4) . . ?
C15 O2 C16 115.1(5) . . ?
C17 O3 C18 118.2(4) . . ?
C1 N1 C2 109.6(3) . . ?
C1 N1 C10 126.1(3) . . ?
C2 N1 C10 124.1(3) . . ?
C1 N2 C9 109.7(3) . . ?
C1 N2 C20 123.1(3) . . ?
C9 N2 C20 127.2(3) . . ?
C37 N3 C33 117.3(4) . . ?
C37 N3 Pd1 121.7(3) . . ?
C33 N3 Pd1 121.0(3) . . ?
N2 C1 N1 107.6(3) . . ?
N2 C1 Pd1 127.6(3) . . ?
N1 C1 Pd1 124.7(3) . . ?
C9 C2 C3 121.8(4) . . ?
C9 C2 N1 107.0(3) . . ?
C3 C2 N1 131.1(4) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C6 120.2(3) . . ?
C3 C4 C5 119.3(4) . . ?
C6 C4 C5 120.5(4) . . ?
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 120.5(4) . . ?
C8 C6 C7 119.6(4) . . ?
C4 C6 C7 119.9(4) . . ?
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 118.7(4) . . ?
C6 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C2 C9 C8 120.5(3) . . ?
C2 C9 N2 106.0(3) . . ?
C8 C9 N2 133.4(3) . . ?
N1 C10 C11 113.9(3) . . ?
N1 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C19 120.7(4) . . ?
C12 C11 C10 120.2(3) . . ?
C19 C11 C10 119.0(4) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O1 C13 C15 115.1(4) . . ?
O1 C13 C12 125.0(4) . . ?
C15 C13 C12 119.9(4) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 O2 120.3(4) . . ?
C17 C15 C13 120.3(4) . . ?
O2 C15 C13 119.3(4) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C19 123.8(4) . . ?
O3 C17 C15 116.5(4) . . ?
C19 C17 C15 119.7(4) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C11 119.9(4) . . ?
C17 C19 H19 120.0 . . ?
C11 C19 H19 120.0 . . ?
N2 C20 C27 113.3(3) . . ?
N2 C20 C21 111.3(3) . . ?
C27 C20 C21 114.2(3) . . ?
N2 C20 H20 105.7 . . ?
C27 C20 H20 105.7 . . ?
C21 C20 H20 105.7 . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 C20 118.9(4) . . ?
C26 C21 C20 122.7(4) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.9(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32 C27 C28 117.2(4) . . ?
C32 C27 C20 124.6(3) . . ?
C28 C27 C20 118.2(4) . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.0(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 120.7(4) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N3 C33 C34 122.0(5) . . ?
N3 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 118.7(5) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 119.7(6) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N3 C37 C36 122.4(5) . . ?
N3 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
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 1.964(3) . ?
Pd1 N3 2.111(3) . ?
Pd1 Br2 2.4052(5) . ?
Pd1 Br1 2.4339(5) . ?
O1 C13 1.365(5) . ?
O1 C14 1.409(6) . ?
O2 C15 1.388(5) . ?
O2 C16 1.400(8) . ?
O3 C17 1.366(5) . ?
O3 C18 1.397(6) . ?
N1 C1 1.349(4) . ?
N1 C2 1.395(5) . ?
N1 C10 1.458(5) . ?
N2 C1 1.346(5) . ?
N2 C9 1.407(4) . ?
N2 C20 1.477(4) . ?
N3 C37 1.330(6) . ?
N3 C33 1.344(5) . ?
C2 C9 1.378(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.414(6) . ?
C4 C5 1.512(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.385(5) . ?
C6 C7 1.494(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C10 C11 1.513(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.379(6) . ?
C11 C19 1.386(5) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C13 C15 1.389(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.384(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.383(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 C27 1.522(5) . ?
C20 C21 1.524(5) . ?
C20 H20 0.9800 . ?
C21 C22 1.378(6) . ?
C21 C26 1.380(6) . ?
C22 C23 1.388(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.365(6) . ?
C27 C28 1.383(6) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.341(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.346(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(7) . ?
C36 H36 0.9300 . ?
C37 H37 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 -2.3(4) . . . . ?
C20 N2 C1 N1 179.9(3) . . . . ?
C9 N2 C1 Pd1 173.6(2) . . . . ?
C20 N2 C1 Pd1 -4.1(5) . . . . ?
C2 N1 C1 N2 2.7(4) . . . . ?
C10 N1 C1 N2 177.6(3) . . . . ?
C2 N1 C1 Pd1 -173.4(2) . . . . ?
C10 N1 C1 Pd1 1.5(5) . . . . ?
C1 N1 C2 C9 -2.0(4) . . . . ?
C10 N1 C2 C9 -177.1(3) . . . . ?
C1 N1 C2 C3 176.2(4) . . . . ?
C10 N1 C2 C3 1.1(6) . . . . ?
C9 C2 C3 C4 0.7(6) . . . . ?
N1 C2 C3 C4 -177.2(4) . . . . ?
C2 C3 C4 C6 -1.3(6) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C6 C8 0.7(6) . . . . ?
C5 C4 C6 C8 179.7(4) . . . . ?
C3 C4 C6 C7 177.8(4) . . . . ?
C5 C4 C6 C7 -3.2(6) . . . . ?
C4 C6 C8 C9 0.4(6) . . . . ?
C7 C6 C8 C9 -176.7(4) . . . . ?
C3 C2 C9 C8 0.4(6) . . . . ?
N1 C2 C9 C8 178.8(3) . . . . ?
C3 C2 C9 N2 -177.8(3) . . . . ?
N1 C2 C9 N2 0.6(4) . . . . ?
C6 C8 C9 C2 -1.0(6) . . . . ?
C6 C8 C9 N2 176.7(4) . . . . ?
C1 N2 C9 C2 1.1(4) . . . . ?
C20 N2 C9 C2 178.7(3) . . . . ?
C1 N2 C9 C8 -176.8(4) . . . . ?
C20 N2 C9 C8 0.8(7) . . . . ?
C1 N1 C10 C11 111.0(4) . . . . ?
C2 N1 C10 C11 -74.7(5) . . . . ?
N1 C10 C11 C12 -64.3(5) . . . . ?
N1 C10 C11 C19 119.2(4) . . . . ?
C19 C11 C12 C13 0.6(6) . . . . ?
C10 C11 C12 C13 -175.8(4) . . . . ?
C14 O1 C13 C15 178.5(5) . . . . ?
C14 O1 C13 C12 -0.2(7) . . . . ?
C11 C12 C13 O1 -180.0(4) . . . . ?
C11 C12 C13 C15 1.3(7) . . . . ?
C16 O2 C15 C17 -86.5(6) . . . . ?
C16 O2 C15 C13 98.0(6) . . . . ?
O1 C13 C15 C17 178.6(4) . . . . ?
C12 C13 C15 C17 -2.5(7) . . . . ?
O1 C13 C15 O2 -5.9(7) . . . . ?
C12 C13 C15 O2 172.9(4) . . . . ?
C18 O3 C17 C19 3.0(8) . . . . ?
C18 O3 C17 C15 -177.5(5) . . . . ?
O2 C15 C17 O3 6.9(7) . . . . ?
C13 C15 C17 O3 -177.7(4) . . . . ?
O2 C15 C17 C19 -173.6(4) . . . . ?
C13 C15 C17 C19 1.8(7) . . . . ?
O3 C17 C19 C11 179.6(4) . . . . ?
C15 C17 C19 C11 0.1(7) . . . . ?
C12 C11 C19 C17 -1.3(7) . . . . ?
C10 C11 C19 C17 175.1(4) . . . . ?
C1 N2 C20 C27 -101.9(4) . . . . ?
C9 N2 C20 C27 80.8(4) . . . . ?
C1 N2 C20 C21 127.8(4) . . . . ?
C9 N2 C20 C21 -49.5(5) . . . . ?
N2 C20 C21 C22 -61.8(5) . . . . ?
C27 C20 C21 C22 168.4(4) . . . . ?
N2 C20 C21 C26 120.2(4) . . . . ?
C27 C20 C21 C26 -9.7(5) . . . . ?
C26 C21 C22 C23 1.8(7) . . . . ?
C20 C21 C22 C23 -176.3(4) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C22 C21 C26 C25 -1.4(7) . . . . ?
C20 C21 C26 C25 176.7(4) . . . . ?
C24 C25 C26 C21 -0.3(9) . . . . ?
N2 C20 C27 C32 -13.8(6) . . . . ?
C21 C20 C27 C32 115.0(4) . . . . ?
N2 C20 C27 C28 164.7(4) . . . . ?
C21 C20 C27 C28 -66.5(5) . . . . ?
C32 C27 C28 C29 0.8(8) . . . . ?
C20 C27 C28 C29 -177.8(5) . . . . ?
C27 C28 C29 C30 0.0(10) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C30 C31 C32 0.0(9) . . . . ?
C28 C27 C32 C31 -1.3(7) . . . . ?
C20 C27 C32 C31 177.3(4) . . . . ?
C30 C31 C32 C27 0.9(8) . . . . ?
C37 N3 C33 C34 1.9(7) . . . . ?
Pd1 N3 C33 C34 -177.5(4) . . . . ?
N3 C33 C34 C35 -3.5(9) . . . . ?
C33 C34 C35 C36 2.4(10) . . . . ?
C34 C35 C36 C37 0.0(10) . . . . ?
C33 N3 C37 C36 0.6(7) . . . . ?
Pd1 N3 C37 C36 -180.0(4) . . . . ?
C35 C36 C37 N3 -1.6(9) . . . . ?
