#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:30:40 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564766.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_1564766
loop_
_publ_author_name
'Prima, Darya O.'
'Madiyeva, Malena'
'Burykina, Julia V.'
'Minyaev, Mikhail E.'
'Boiko, Daniil A.'
'Ananikov, Valentine P.'
_publ_section_title
;
 Evidence for “cocktail”-type catalysis in Buchwald--Hartwig
 reaction. A mechanistic study
;
_journal_issue                   21
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              7171
_journal_page_last               7188
_journal_paper_doi               10.1039/D1CY01601F
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H74 Br2 N4 O2 Pd2'
_chemical_formula_sum            'C54 H74 Br2 N4 O2 Pd2'
_chemical_formula_weight         1183.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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
;
2021-04-25 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5667(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4263(3)
_cell_length_b                   14.7841(4)
_cell_length_c                   16.2288(4)
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.92
_cell_measurement_theta_min      2.58
_cell_volume                     2898.23(13)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            170408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.998
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_current           30
_diffrn_source_power             50
_diffrn_source_size              '0.6 mm, fine-focus'
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.2720
_exptl_absorpt_correction_T_min  0.1529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         23690
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+2.3365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                19373
_reflns_number_total             23690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy01601f2.cif
_cod_data_source_block           3B
_cod_depositor_comments
'Adding full bibliography for 1564765--1564770.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564766
_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   0.390
_shelx_estimated_absorpt_t_max   0.454
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Pd1A Pd 0.80420(9) 0.46319(8) 0.37147(5) 0.02736(12) Uani 0.7275(11) 1 d D . P A
1
Br1A Br 0.87443(8) 0.36901(8) 0.49279(6) 0.03879(16) Uani 0.7275(11) 1 d D . P A
1
Pd2A Pd 0.66671(8) 0.42549(10) 0.19220(8) 0.03212(18) Uani 0.7275(11) 1 d D . P
A 1
Br2A Br 0.57475(8) 0.52558(7) 0.08221(4) 0.05127(18) Uani 0.7275(11) 1 d D . P A
1
O1A O 0.7719(19) 0.3579(5) 0.2875(10) 0.0436(19) Uani 0.7275(11) 1 d D U P A 1
H1C H 0.794919 0.303589 0.291225 0.052 Uiso 0.7275(11) 1 calc R U P A 1
O2A O 0.7521(4) 0.5313(2) 0.2603(3) 0.0336(10) Uani 0.7275(11) 1 d D . P A 1
H2C H 0.762200 0.585499 0.246441 0.040 Uiso 0.7275(11) 1 calc R U P A 1
N1A N 0.7725(11) 0.5996(8) 0.5019(9) 0.0282(13) Uani 0.7275(11) 1 d D . P A 1
C1A C 0.8220(7) 0.5742(6) 0.4389(7) 0.0289(15) Uani 0.7275(11) 1 d D . P A 1
N2A N 0.9030(7) 0.6377(6) 0.4422(5) 0.0299(15) Uani 0.7275(11) 1 d D . P A 1
C2A C 0.894(2) 0.7076(13) 0.4986(13) 0.037(2) Uani 0.7275(11) 1 d D . P A 1
H2A H 0.935060 0.762600 0.506971 0.045 Uiso 0.7275(11) 1 calc R U P A 1
C3A C 0.8152(18) 0.6804(10) 0.5387(12) 0.0341(19) Uani 0.7275(11) 1 d D . P A 1
H3A H 0.793364 0.711040 0.583614 0.041 Uiso 0.7275(11) 1 calc R U P A 1
C4A C 0.6795(8) 0.5513(6) 0.5204(5) 0.0282(13) Uani 0.7275(11) 1 d D . P A 1
C5A C 0.5799(8) 0.5516(6) 0.4590(6) 0.0311(12) Uani 0.7275(11) 1 d D . P A 1
C6A C 0.4910(8) 0.5019(4) 0.4745(7) 0.0348(13) Uani 0.7275(11) 1 d D . P A 1
H6A H 0.422164 0.501279 0.433804 0.042 Uiso 0.7275(11) 1 calc R U P A 1
C7A C 0.5037(7) 0.4534(5) 0.5497(7) 0.0352(15) Uani 0.7275(11) 1 d D . P A 1
H7A H 0.443455 0.418961 0.559713 0.042 Uiso 0.7275(11) 1 calc R U P A 1
C8A C 0.6036(8) 0.4547(7) 0.6104(7) 0.0394(15) Uani 0.7275(11) 1 d D . P A 1
H8A H 0.610548 0.421860 0.661666 0.047 Uiso 0.7275(11) 1 calc R U P A 1
C9A C 0.6938(8) 0.5037(6) 0.5966(4) 0.0303(14) Uani 0.7275(11) 1 d D . P A 1
C10A C 0.5650(16) 0.6110(9) 0.3800(7) 0.0335(17) Uani 0.7275(11) 1 d D . P A 1
H10A H 0.637601 0.612961 0.363594 0.040 Uiso 0.7275(11) 1 calc R U P A 1
C11A C 0.480(2) 0.5714(14) 0.3053(9) 0.0439(19) Uani 0.7275(11) 1 d D . P A 1
H11A H 0.493010 0.506426 0.301105 0.066 Uiso 0.7275(11) 1 calc R U P A 1
H11B H 0.486092 0.601385 0.252806 0.066 Uiso 0.7275(11) 1 calc R U P A 1
H11C H 0.405049 0.580985 0.314011 0.066 Uiso 0.7275(11) 1 calc R U P A 1
C12A C 0.5349(13) 0.7082(10) 0.3981(9) 0.051(3) Uani 0.7275(11) 1 d D . P A 1
H12A H 0.528851 0.745006 0.346979 0.077 Uiso 0.7275(11) 1 calc R U P A 1
H12B H 0.592674 0.733258 0.444191 0.077 Uiso 0.7275(11) 1 calc R U P A 1
H12C H 0.463976 0.708561 0.414636 0.077 Uiso 0.7275(11) 1 calc R U P A 1
C13A C 0.8015(9) 0.5062(6) 0.6660(5) 0.045(2) Uani 0.7275(11) 1 d D . P A 1
H13A H 0.862695 0.526786 0.639991 0.054 Uiso 0.7275(11) 1 calc R U P A 1
C14A C 0.8318(11) 0.4136(7) 0.7056(6) 0.056(3) Uani 0.7275(11) 1 d D . P A 1
H14A H 0.906248 0.415893 0.742817 0.084 Uiso 0.7275(11) 1 calc R U P A 1
H14B H 0.830189 0.368917 0.660689 0.084 Uiso 0.7275(11) 1 calc R U P A 1
H14C H 0.778414 0.396342 0.738652 0.084 Uiso 0.7275(11) 1 calc R U P A 1
C15A C 0.7892(13) 0.5745(8) 0.7332(7) 0.053(2) Uani 0.7275(11) 1 d D . P A 1
H15A H 0.731207 0.554223 0.760819 0.079 Uiso 0.7275(11) 1 calc R U P A 1
H15B H 0.768828 0.633481 0.706529 0.079 Uiso 0.7275(11) 1 calc R U P A 1
H15C H 0.859448 0.579840 0.775593 0.079 Uiso 0.7275(11) 1 calc R U P A 1
C16A C 0.9763(6) 0.6410(5) 0.3850(4) 0.0309(12) Uani 0.7275(11) 1 d D . P A 1
C17A C 0.9482(6) 0.6975(5) 0.3144(4) 0.0399(16) Uani 0.7275(11) 1 d D . P A 1
C18A C 1.0227(6) 0.7048(7) 0.2625(4) 0.050(2) Uani 0.7275(11) 1 d D . P A 1
H18A H 1.005647 0.742811 0.213904 0.061 Uiso 0.7275(11) 1 calc R U P A 1
C19A C 1.1218(7) 0.6569(6) 0.2813(4) 0.053(2) Uani 0.7275(11) 1 d D . P A 1
H19A H 1.171892 0.662545 0.245425 0.064 Uiso 0.7275(11) 1 calc R U P A 1
C20A C 1.1486(7) 0.6008(6) 0.3520(5) 0.0452(18) Uani 0.7275(11) 1 d D . P A 1
H20A H 1.216500 0.568392 0.364299 0.054 Uiso 0.7275(11) 1 calc R U P A 1
C21A C 1.0752(7) 0.5925(5) 0.4046(5) 0.0361(12) Uani 0.7275(11) 1 d D . P A 1
C22A C 0.8382(8) 0.7489(5) 0.2855(5) 0.050(2) Uani 0.7275(11) 1 d D . P A 1
H22A H 0.787238 0.724853 0.319702 0.060 Uiso 0.7275(11) 1 calc R U P A 1
C23A C 0.7754(11) 0.7446(11) 0.1929(6) 0.067(3) Uani 0.7275(11) 1 d D . P A 1
H23A H 0.820030 0.772482 0.157379 0.100 Uiso 0.7275(11) 1 calc R U P A 1
H23B H 0.705168 0.777285 0.185692 0.100 Uiso 0.7275(11) 1 calc R U P A 1
H23C H 0.760557 0.681312 0.176134 0.100 Uiso 0.7275(11) 1 calc R U P A 1
C24A C 0.859(2) 0.8481(7) 0.3099(13) 0.064(2) Uani 0.7275(11) 1 d D . P A 1
H24A H 0.901672 0.876231 0.273131 0.096 Uiso 0.7275(11) 1 calc R U P A 1
H24B H 0.900500 0.852244 0.369076 0.096 Uiso 0.7275(11) 1 calc R U P A 1
H24C H 0.787916 0.879438 0.303159 0.096 Uiso 0.7275(11) 1 calc R U P A 1
C25A C 1.1071(7) 0.5358(4) 0.4840(5) 0.0373(13) Uani 0.7275(11) 1 d D . P A 1
H25A H 1.041203 0.525189 0.508189 0.045 Uiso 0.7275(11) 1 calc R U P A 1
C26A C 1.1961(7) 0.5895(6) 0.5471(7) 0.058(2) Uani 0.7275(11) 1 d D . P A 1
H26A H 1.221939 0.553954 0.598960 0.087 Uiso 0.7275(11) 1 calc R U P A 1
H26B H 1.164446 0.646645 0.561016 0.087 Uiso 0.7275(11) 1 calc R U P A 1
H26C H 1.258561 0.602177 0.521567 0.087 Uiso 0.7275(11) 1 calc R U P A 1
C27A C 1.1548(9) 0.4448(6) 0.4625(8) 0.047(2) Uani 0.7275(11) 1 d D . P A 1
H27A H 1.177629 0.408535 0.514166 0.071 Uiso 0.7275(11) 1 calc R U P A 1
H27B H 1.218934 0.456115 0.438518 0.071 Uiso 0.7275(11) 1 calc R U P A 1
H27C H 1.098036 0.412099 0.421106 0.071 Uiso 0.7275(11) 1 calc R U P A 1
N3A N 0.4804(6) 0.2958(4) 0.1363(4) 0.0477(14) Uani 0.7275(11) 1 d D . P A 1
C28A C 0.5820(6) 0.3235(4) 0.1340(4) 0.0364(14) Uani 0.7275(11) 1 d D . P A 1
N4A N 0.6177(6) 0.2658(4) 0.0808(5) 0.0486(18) Uani 0.7275(11) 1 d D . P A 1
C29A C 0.5354(9) 0.2017(6) 0.0504(7) 0.074(3) Uani 0.7275(11) 1 d D . P A 1
H29A H 0.538239 0.154415 0.011337 0.089 Uiso 0.7275(11) 1 calc R U P A 1
C30A C 0.4514(8) 0.2201(5) 0.0871(6) 0.068(3) Uani 0.7275(11) 1 d D . P A 1
H30A H 0.384491 0.186798 0.080188 0.082 Uiso 0.7275(11) 1 calc R U P A 1
C31A C 0.4110(5) 0.3303(3) 0.1907(3) 0.0428(13) Uani 0.7275(11) 1 d D . P A 1
C32A C 0.4330(8) 0.2987(6) 0.2738(4) 0.0414(11) Uani 0.7275(11) 1 d D . P A 1
C33A C 0.3574(8) 0.3218(7) 0.3213(6) 0.0436(13) Uani 0.7275(11) 1 d D . P A 1
H33A H 0.369379 0.301685 0.378364 0.052 Uiso 0.7275(11) 1 calc R U P A 1
C34A C 0.2646(8) 0.3737(6) 0.2868(4) 0.0521(19) Uani 0.7275(11) 1 d D . P A 1
H34A H 0.213753 0.388561 0.320254 0.063 Uiso 0.7275(11) 1 calc R U P A 1
C35A C 0.2457(6) 0.4039(5) 0.2036(4) 0.0549(16) Uani 0.7275(11) 1 d D . P A 1
H35A H 0.181937 0.439304 0.180396 0.066 Uiso 0.7275(11) 1 calc R U P A 1
C36A C 0.3195(5) 0.3828(4) 0.1540(4) 0.0523(15) Uani 0.7275(11) 1 d D . P A 1
C37A C 0.5345(7) 0.2472(5) 0.3226(6) 0.0474(18) Uani 0.7275(11) 1 d D . P A 1
H37A H 0.589460 0.249076 0.286443 0.057 Uiso 0.7275(11) 1 calc R U P A 1
C38A C 0.5937(8) 0.2863(8) 0.4087(6) 0.057(2) Uani 0.7275(11) 1 d D . P A 1
H38A H 0.601175 0.351974 0.403697 0.085 Uiso 0.7275(11) 1 calc R U P A 1
H38B H 0.667295 0.258998 0.426883 0.085 Uiso 0.7275(11) 1 calc R U P A 1
H38C H 0.550476 0.273102 0.450604 0.085 Uiso 0.7275(11) 1 calc R U P A 1
C39A C 0.5085(9) 0.1469(6) 0.3323(9) 0.070(3) Uani 0.7275(11) 1 d D . P A 1
H39A H 0.576314 0.115180 0.360721 0.105 Uiso 0.7275(11) 1 calc R U P A 1
H39B H 0.479551 0.120319 0.276149 0.105 Uiso 0.7275(11) 1 calc R U P A 1
H39C H 0.453161 0.141208 0.366152 0.105 Uiso 0.7275(11) 1 calc R U P A 1
C40A C 0.2959(9) 0.4188(6) 0.0633(5) 0.065(2) Uani 0.7275(11) 1 d D . P A 1
H40A H 0.363179 0.408605 0.040809 0.078 Uiso 0.7275(11) 1 calc R U P A 1
C41A C 0.199(2) 0.3671(11) 0.006(2) 0.103(6) Uani 0.7275(11) 1 d D . P A 1
H41A H 0.184564 0.390995 -0.051417 0.154 Uiso 0.7275(11) 1 calc R U P A 1
H41B H 0.217214 0.302680 0.006030 0.154 Uiso 0.7275(11) 1 calc R U P A 1
H41C H 0.132216 0.374620 0.028530 0.154 Uiso 0.7275(11) 1 calc R U P A 1
C42A C 0.2725(10) 0.5213(6) 0.0616(7) 0.071(2) Uani 0.7275(11) 1 d D . P A 1
H42A H 0.205093 0.532676 0.081403 0.107 Uiso 0.7275(11) 1 calc R U P A 1
H42B H 0.262646 0.543931 0.003514 0.107 Uiso 0.7275(11) 1 calc R U P A 1
H42C H 0.335063 0.552584 0.098719 0.107 Uiso 0.7275(11) 1 calc R U P A 1
C43A C 0.7199(8) 0.2682(8) 0.0526(7) 0.0428(15) Uani 0.7275(11) 1 d D . P A 1
C44A C 0.8171(9) 0.2278(7) 0.0968(7) 0.075(2) Uani 0.7275(11) 1 d D U P A 1
C45A C 0.9106(10) 0.2203(7) 0.0644(7) 0.083(3) Uani 0.7275(11) 1 d D . P A 1
H45A H 0.976624 0.192627 0.095643 0.100 Uiso 0.7275(11) 1 calc R U P A 1
C46A C 0.9024(8) 0.2555(6) -0.0159(7) 0.067(3) Uani 0.7275(11) 1 d D . P A 1
H46A H 0.964964 0.250881 -0.039945 0.080 Uiso 0.7275(11) 1 calc R U P A 1
C47A C 0.8081(8) 0.2971(7) -0.0632(5) 0.0520(18) Uani 0.7275(11) 1 d D . P A 1
H47A H 0.805653 0.321030 -0.117983 0.062 Uiso 0.7275(11) 1 calc R U P A 1
C48A C 0.7173(7) 0.3025(8) -0.0275(6) 0.0380(12) Uani 0.7275(11) 1 d D U P A 1
C49A C 0.8483(10) 0.1899(6) 0.1904(5) 0.075(3) Uani 0.7275(11) 1 d D . P A 1
H49A H 0.785787 0.205590 0.216984 0.091 Uiso 0.7275(11) 1 calc R U P A 1
C50A C 0.9529(9) 0.2243(9) 0.2489(7) 0.087(4) Uani 0.7275(11) 1 d D U P A 1
H50A H 1.017155 0.202403 0.229331 0.131 Uiso 0.7275(11) 1 calc R U P A 1
H50B H 0.957130 0.202192 0.306458 0.131 Uiso 0.7275(11) 1 calc R U P A 1
H50C H 0.952572 0.290556 0.248783 0.131 Uiso 0.7275(11) 1 calc R U P A 1
C51A C 0.8518(17) 0.0883(8) 0.1848(8) 0.110(5) Uani 0.7275(11) 1 d D U P A 1
H51A H 0.900508 0.070559 0.148116 0.165 Uiso 0.7275(11) 1 calc R U P A 1
H51B H 0.776969 0.065152 0.161201 0.165 Uiso 0.7275(11) 1 calc R U P A 1
H51C H 0.880054 0.062984 0.241626 0.165 Uiso 0.7275(11) 1 calc R U P A 1
C52A C 0.6037(7) 0.3374(5) -0.0769(5) 0.0471(16) Uani 0.7275(11) 1 d D . P A 1
H52A H 0.553203 0.341794 -0.037240 0.057 Uiso 0.7275(11) 1 calc R U P A 1
C53A C 0.5548(9) 0.2708(8) -0.1471(6) 0.067(3) Uani 0.7275(11) 1 d D . P A 1
H53A H 0.493220 0.299446 -0.187534 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H53B H 0.527802 0.217211 -0.122592 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H53C H 0.611927 0.252715 -0.176454 0.101 Uiso 0.7275(11) 1 calc R U P A 1
C54A C 0.6132(9) 0.4301(6) -0.1151(6) 0.067(2) Uani 0.7275(11) 1 d D . P A 1
H54A H 0.662741 0.426455 -0.153848 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H54B H 0.643094 0.473298 -0.069689 0.101 Uiso 0.7275(11) 1 calc R U P A 1
H54C H 0.539783 0.450245 -0.146296 0.101 Uiso 0.7275(11) 1 calc R U P A 1
Pd1B Pd 0.7971(3) 0.4715(2) 0.35300(15) 0.02736(12) Uani 0.2725(11) 1 d D . P A
2
Br1B Br 0.8818(3) 0.3763(2) 0.46947(17) 0.03879(16) Uani 0.2725(11) 1 d D . P A
2
Pd2B Pd 0.6453(3) 0.4184(3) 0.1860(2) 0.03212(18) Uani 0.2725(11) 1 d D . P A 2
Br2B Br 0.5063(2) 0.49476(14) 0.08639(11) 0.05127(18) Uani 0.2725(11) 1 d D . P
A 2
O1B O 0.757(6) 0.3570(14) 0.282(3) 0.0436(19) Uani 0.2725(11) 1 d D . P A 2
H1D H 0.779370 0.302606 0.289271 0.052 Uiso 0.2725(11) 1 calc R U P A 2
O2B O 0.7207(15) 0.5338(5) 0.2431(5) 0.0336(10) Uani 0.2725(11) 1 d D . P A 2
H2D H 0.720019 0.588401 0.226515 0.040 Uiso 0.2725(11) 1 calc R U P A 2
N1B N 0.771(3) 0.589(2) 0.490(3) 0.0282(13) Uani 0.2725(11) 1 d D . P A 2
C1B C 0.839(3) 0.5670(19) 0.4379(19) 0.0289(15) Uani 0.2725(11) 1 d D . P A 2
N2B N 0.892(2) 0.6446(19) 0.4246(17) 0.0299(15) Uani 0.2725(11) 1 d D . P A 2
C2B C 0.896(6) 0.696(4) 0.498(4) 0.037(2) Uani 0.2725(11) 1 d D . P A 2
H2B H 0.950761 0.739480 0.522434 0.045 Uiso 0.2725(11) 1 calc R U P A 2
C3B C 0.806(6) 0.671(3) 0.526(4) 0.0341(19) Uani 0.2725(11) 1 d D . P A 2
H3B H 0.772723 0.704563 0.563826 0.041 Uiso 0.2725(11) 1 calc R U P A 2
C4B C 0.675(2) 0.5431(18) 0.5060(16) 0.0282(13) Uani 0.2725(11) 1 d D . P A 2
C5B C 0.572(2) 0.5591(19) 0.4517(18) 0.0311(12) Uani 0.2725(11) 1 d D . P A 2
C6B C 0.480(2) 0.5207(14) 0.4744(19) 0.0348(13) Uani 0.2725(11) 1 d D . P A 2
H6B H 0.408739 0.530561 0.438476 0.042 Uiso 0.2725(11) 1 calc R U P A 2
C7B C 0.488(2) 0.4686(17) 0.547(2) 0.0352(15) Uani 0.2725(11) 1 d D . P A 2
H7B H 0.424270 0.443243 0.561117 0.042 Uiso 0.2725(11) 1 calc R U P A 2
C8B C 0.594(2) 0.455(2) 0.599(2) 0.0394(15) Uani 0.2725(11) 1 d D . P A 2
H8B H 0.601103 0.419952 0.648597 0.047 Uiso 0.2725(11) 1 calc R U P A 2
C9B C 0.689(2) 0.4916(19) 0.5799(14) 0.0303(14) Uani 0.2725(11) 1 d D . P A 2
C10B C 0.552(5) 0.612(3) 0.368(2) 0.0335(17) Uani 0.2725(11) 1 d D . P A 2
H10B H 0.625908 0.622216 0.355153 0.040 Uiso 0.2725(11) 1 calc R U P A 2
C11B C 0.477(6) 0.565(4) 0.292(3) 0.0439(19) Uani 0.2725(11) 1 d D . P A 2
H11D H 0.413601 0.538482 0.308923 0.066 Uiso 0.2725(11) 1 calc R U P A 2
H11E H 0.518755 0.518006 0.270801 0.066 Uiso 0.2725(11) 1 calc R U P A 2
H11F H 0.451018 0.610186 0.247221 0.066 Uiso 0.2725(11) 1 calc R U P A 2
C12B C 0.505(4) 0.704(3) 0.386(3) 0.051(3) Uani 0.2725(11) 1 d D . P A 2
H12D H 0.430864 0.695309 0.395078 0.077 Uiso 0.2725(11) 1 calc R U P A 2
H12E H 0.501543 0.743327 0.336760 0.077 Uiso 0.2725(11) 1 calc R U P A 2
H12F H 0.553390 0.730798 0.436097 0.077 Uiso 0.2725(11) 1 calc R U P A 2
C13B C 0.798(3) 0.4869(17) 0.6477(16) 0.045(2) Uani 0.2725(11) 1 d D . P A 2
H13B H 0.857940 0.506344 0.619945 0.054 Uiso 0.2725(11) 1 calc R U P A 2
C14B C 0.825(4) 0.3909(18) 0.6796(19) 0.056(3) Uani 0.2725(11) 1 d D . P A 2
H14D H 0.904433 0.386260 0.705545 0.084 Uiso 0.2725(11) 1 calc R U P A 2
H14E H 0.805412 0.348578 0.631961 0.084 Uiso 0.2725(11) 1 calc R U P A 2
H14F H 0.782842 0.376174 0.721768 0.084 Uiso 0.2725(11) 1 calc R U P A 2
C15B C 0.800(4) 0.551(2) 0.721(2) 0.053(2) Uani 0.2725(11) 1 d D . P A 2
H15D H 0.730688 0.546514 0.739227 0.079 Uiso 0.2725(11) 1 calc R U P A 2
H15E H 0.809701 0.613422 0.702921 0.079 Uiso 0.2725(11) 1 calc R U P A 2
H15F H 0.862261 0.535457 0.768478 0.079 Uiso 0.2725(11) 1 calc R U P A 2
C16B C 0.9675(18) 0.6545(15) 0.3693(13) 0.0309(12) Uani 0.2725(11) 1 d D . P A 2
C17B C 0.9275(19) 0.7037(16) 0.2953(13) 0.0399(16) Uani 0.2725(11) 1 d D . P A 2
C18B C 0.9972(19) 0.7052(19) 0.2395(13) 0.050(2) Uani 0.2725(11) 1 d D . P A 2
H18B H 0.974000 0.737790 0.187935 0.061 Uiso 0.2725(11) 1 calc R U P A 2
C19B C 1.099(2) 0.661(2) 0.2554(14) 0.053(2) Uani 0.2725(11) 1 d D . P A 2
H19B H 1.145240 0.663310 0.216224 0.064 Uiso 0.2725(11) 1 calc R U P A 2
C20B C 1.130(2) 0.6144(19) 0.3317(14) 0.0452(18) Uani 0.2725(11) 1 d D . P A 2
H20B H 1.199481 0.584303 0.343315 0.054 Uiso 0.2725(11) 1 calc R U P A 2
C21B C 1.068(2) 0.6079(17) 0.3924(14) 0.0361(12) Uani 0.2725(11) 1 d D . P A 2
C22B C 0.836(2) 0.7691(16) 0.3065(18) 0.050(2) Uani 0.2725(11) 1 d D . P A 2
H22B H 0.800367 0.750869 0.353211 0.060 Uiso 0.2725(11) 1 calc R U P A 2
C23B C 0.762(4) 0.752(3) 0.2186(18) 0.067(3) Uani 0.2725(11) 1 d D . P A 2
H23D H 0.807946 0.749692 0.177019 0.100 Uiso 0.2725(11) 1 calc R U P A 2
H23E H 0.708516 0.801748 0.203859 0.100 Uiso 0.2725(11) 1 calc R U P A 2
H23F H 0.722817 0.694952 0.218495 0.100 Uiso 0.2725(11) 1 calc R U P A 2
C24B C 0.872(6) 0.868(2) 0.312(4) 0.064(2) Uani 0.2725(11) 1 d D . P A 2
H24D H 0.949716 0.872053 0.343605 0.096 Uiso 0.2725(11) 1 calc R U P A 2
H24E H 0.825632 0.902768 0.341586 0.096 Uiso 0.2725(11) 1 calc R U P A 2
H24F H 0.864791 0.892149 0.254913 0.096 Uiso 0.2725(11) 1 calc R U P A 2
C25B C 1.109(2) 0.5551(13) 0.4734(12) 0.0373(13) Uani 0.2725(11) 1 d D . P A 2
H25B H 1.035990 0.536760 0.484709 0.045 Uiso 0.2725(11) 1 calc R U P A 2
C26B C 1.158(2) 0.6072(17) 0.5560(17) 0.058(2) Uani 0.2725(11) 1 d D . P A 2
H26D H 1.174500 0.564764 0.603612 0.087 Uiso 0.2725(11) 1 calc R U P A 2
H26E H 1.103602 0.651942 0.565735 0.087 Uiso 0.2725(11) 1 calc R U P A 2
H26F H 1.225454 0.638171 0.551008 0.087 Uiso 0.2725(11) 1 calc R U P A 2
C27B C 1.166(3) 0.4621(17) 0.481(3) 0.047(2) Uani 0.2725(11) 1 d D . P A 2
H27D H 1.175467 0.439435 0.539427 0.071 Uiso 0.2725(11) 1 calc R U P A 2
H27E H 1.238954 0.468132 0.468322 0.071 Uiso 0.2725(11) 1 calc R U P A 2
H27F H 1.120833 0.419483 0.441636 0.071 Uiso 0.2725(11) 1 calc R U P A 2
C28B C 0.5985(17) 0.2983(9) 0.1415(13) 0.0364(14) Uani 0.2725(11) 1 d D . P A 2
N3B N 0.5018(14) 0.2522(9) 0.1513(11) 0.0477(14) Uani 0.2725(11) 1 d D . P A 2
N4B N 0.6418(18) 0.2388(10) 0.0942(15) 0.0486(18) Uani 0.2725(11) 1 d D . P A 2
C29B C 0.580(2) 0.1595(13) 0.0773(18) 0.074(3) Uani 0.2725(11) 1 d D . P A 2
H29B H 0.595483 0.108600 0.046575 0.089 Uiso 0.2725(11) 1 calc R U P A 2
C30B C 0.4926(18) 0.1688(11) 0.1129(16) 0.068(3) Uani 0.2725(11) 1 d D . P A 2
H30B H 0.435558 0.125745 0.111602 0.082 Uiso 0.2725(11) 1 calc R U P A 2
C31B C 0.4190(10) 0.2894(9) 0.1929(9) 0.0428(13) Uani 0.2725(11) 1 d D . P A 2
C32B C 0.4404(19) 0.2979(15) 0.2806(9) 0.0414(11) Uani 0.2725(11) 1 d D . P A 2
C33B C 0.359(2) 0.332(2) 0.3181(15) 0.0436(13) Uani 0.2725(11) 1 d D . P A 2
H33B H 0.372916 0.337671 0.377930 0.052 Uiso 0.2725(11) 1 calc R U P A 2
C34B C 0.257(2) 0.3563(17) 0.2675(10) 0.0521(19) Uani 0.2725(11) 1 d D . P A 2
H34B H 0.200415 0.379279 0.292547 0.063 Uiso 0.2725(11) 1 calc R U P A 2
C35B C 0.2371(14) 0.3473(12) 0.1799(11) 0.0549(16) Uani 0.2725(11) 1 d D . P A 2
H35B H 0.167147 0.364573 0.145763 0.066 Uiso 0.2725(11) 1 calc R U P A 2
C36B C 0.3174(11) 0.3138(11) 0.1411(9) 0.0523(15) Uani 0.2725(11) 1 d D . P A 2
C37B C 0.547(2) 0.2439(14) 0.3092(17) 0.0474(18) Uani 0.2725(11) 1 d D . P A 2
H37B H 0.607821 0.264905 0.282758 0.057 Uiso 0.2725(11) 1 calc R U P A 2
C38B C 0.569(3) 0.264(2) 0.4041(18) 0.057(2) Uani 0.2725(11) 1 d D . P A 2
H38D H 0.545296 0.326358 0.412273 0.085 Uiso 0.2725(11) 1 calc R U P A 2
H38E H 0.648262 0.258251 0.429867 0.085 Uiso 0.2725(11) 1 calc R U P A 2
H38F H 0.527335 0.221858 0.431020 0.085 Uiso 0.2725(11) 1 calc R U P A 2
C39B C 0.511(3) 0.1461(15) 0.287(2) 0.070(3) Uani 0.2725(11) 1 d D . P A 2
H39D H 0.566993 0.104607 0.319147 0.105 Uiso 0.2725(11) 1 calc R U P A 2
H39E H 0.504611 0.136182 0.225841 0.105 Uiso 0.2725(11) 1 calc R U P A 2
H39F H 0.439882 0.134811 0.300246 0.105 Uiso 0.2725(11) 1 calc R U P A 2
C40B C 0.287(2) 0.3036(14) 0.0447(10) 0.065(2) Uani 0.2725(11) 1 d D . P A 2
H40B H 0.356946 0.302277 0.023823 0.078 Uiso 0.2725(11) 1 calc R U P A 2
C41B C 0.217(6) 0.386(3) 0.006(7) 0.103(6) Uani 0.2725(11) 1 d D . P A 2
H41D H 0.197519 0.380336 -0.055819 0.154 Uiso 0.2725(11) 1 calc R U P A 2
H41E H 0.149915 0.388358 0.027365 0.154 Uiso 0.2725(11) 1 calc R U P A 2
H41F H 0.260355 0.441421 0.022101 0.154 Uiso 0.2725(11) 1 calc R U P A 2
C42B C 0.222(2) 0.2153(14) 0.0182(17) 0.071(2) Uani 0.2725(11) 1 d D . P A 2
H42D H 0.263205 0.164297 0.049214 0.107 Uiso 0.2725(11) 1 calc R U P A 2
H42E H 0.213161 0.205828 -0.042872 0.107 Uiso 0.2725(11) 1 calc R U P A 2
H42F H 0.149469 0.219743 0.031221 0.107 Uiso 0.2725(11) 1 calc R U P A 2
C43B C 0.7323(19) 0.258(2) 0.0546(18) 0.0428(15) Uani 0.2725(11) 1 d D . P A 2
C44B C 0.827(3) 0.220(2) 0.1065(17) 0.075(2) Uani 0.2725(11) 1 d D . P A 2
C45B C 0.907(3) 0.2392(19) 0.0623(19) 0.083(3) Uani 0.2725(11) 1 d D . P A 2
H45B H 0.977418 0.216938 0.091144 0.100 Uiso 0.2725(11) 1 calc R U P A 2
C46B C 0.911(2) 0.2819(18) -0.0129(19) 0.067(3) Uani 0.2725(11) 1 d D . P A 2
H46B H 0.973782 0.290235 -0.036279 0.080 Uiso 0.2725(11) 1 calc R U P A 2
C47B C 0.803(2) 0.3098(19) -0.0460(15) 0.0520(18) Uani 0.2725(11) 1 d D . P A 2
H47B H 0.795498 0.340584 -0.098472 0.062 Uiso 0.2725(11) 1 calc R U P A 2
C48B C 0.704(2) 0.304(2) -0.0218(17) 0.0380(12) Uani 0.2725(11) 1 d D . P A 2
C49B C 0.780(2) 0.1629(15) 0.1729(14) 0.075(3) Uani 0.2725(11) 1 d D . P A 2
H49B H 0.722680 0.199769 0.191212 0.091 Uiso 0.2725(11) 1 calc R U P A 2
C50B C 0.882(2) 0.160(3) 0.2450(18) 0.087(4) Uani 0.2725(11) 1 d D . P A 2
H50D H 0.908363 0.222315 0.259281 0.131 Uiso 0.2725(11) 1 calc R U P A 2
H50E H 0.940203 0.125362 0.228099 0.131 Uiso 0.2725(11) 1 calc R U P A 2
H50F H 0.863655 0.132208 0.294593 0.131 Uiso 0.2725(11) 1 calc R U P A 2
C51B C 0.735(4) 0.0687(18) 0.153(2) 0.110(5) Uani 0.2725(11) 1 d D . P A 2
H51D H 0.713407 0.043797 0.202658 0.165 Uiso 0.2725(11) 1 calc R U P A 2
H51E H 0.792593 0.030217 0.138798 0.165 Uiso 0.2725(11) 1 calc R U P A 2
H51F H 0.670860 0.070849 0.104939 0.165 Uiso 0.2725(11) 1 calc R U P A 2
C52B C 0.620(2) 0.3635(14) -0.0837(13) 0.0471(16) Uani 0.2725(11) 1 d D . P A 2
H52B H 0.556055 0.374432 -0.057291 0.057 Uiso 0.2725(11) 1 calc R U P A 2
C53B C 0.574(3) 0.316(2) -0.1680(16) 0.067(3) Uani 0.2725(11) 1 d D . P A 2
H53D H 0.516845 0.353970 -0.203399 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H53E H 0.542869 0.257774 -0.157866 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H53F H 0.634449 0.306800 -0.196940 0.101 Uiso 0.2725(11) 1 calc R U P A 2
C54B C 0.665(3) 0.4555(15) -0.1002(19) 0.067(2) Uani 0.2725(11) 1 d D . P A 2
H54D H 0.715383 0.448547 -0.138304 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H54E H 0.705918 0.481846 -0.046440 0.101 Uiso 0.2725(11) 1 calc R U P A 2
H54F H 0.603947 0.495501 -0.126469 0.101 Uiso 0.2725(11) 1 calc R U P A 2
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'
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'
Br Br -0.2901 2.4595 '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
C1A Pd1A O2A 93.0(4) . . ?
C1A Pd1A O1A 171.8(4) . . ?
O2A Pd1A O1A 79.3(4) . . ?
C1A Pd1A Br1A 93.2(4) . . ?
O2A Pd1A Br1A 172.93(16) . . ?
O1A Pd1A Br1A 94.7(3) . . ?
C1A Pd1A Pd2A 130.5(4) . . ?
O2A Pd1A Pd2A 41.94(11) . . ?
O1A Pd1A Pd2A 41.36(12) . . ?
Br1A Pd1A Pd2A 133.49(5) . . ?
C28A Pd2A O1A 99.5(4) . . ?
C28A Pd2A O2A 176.3(3) . . ?
O1A Pd2A O2A 78.9(3) . . ?
C28A Pd2A Br2A 90.45(19) . . ?
O1A Pd2A Br2A 168.2(7) . . ?
O2A Pd2A Br2A 91.51(11) . . ?
C28A Pd2A Pd1A 135.9(2) . . ?
O1A Pd2A Pd1A 41.55(14) . . ?
O2A Pd2A Pd1A 41.34(11) . . ?
Br2A Pd2A Pd1A 131.23(6) . . ?
Pd2A O1A Pd1A 97.09(15) . . ?
Pd2A O1A H1C 131.5 . . ?
Pd1A O1A H1C 131.5 . . ?
Pd1A O2A Pd2A 96.72(15) . . ?
Pd1A O2A H2C 131.6 . . ?
Pd2A O2A H2C 131.6 . . ?
C1A N1A C3A 111.5(10) . . ?
C1A N1A C4A 122.8(7) . . ?
C3A N1A C4A 125.4(10) . . ?
N1A C1A N2A 103.8(6) . . ?
N1A C1A Pd1A 129.7(6) . . ?
N2A C1A Pd1A 125.7(6) . . ?
C1A N2A C2A 111.3(10) . . ?
C1A N2A C16A 124.5(9) . . ?
C2A N2A C16A 123.4(11) . . ?
C3A C2A N2A 105.6(13) . . ?
C3A C2A H2A 127.2 . . ?
N2A C2A H2A 127.2 . . ?
C2A C3A N1A 107.2(13) . . ?
C2A C3A H3A 126.4 . . ?
N1A C3A H3A 126.4 . . ?
C5A C4A C9A 122.7(9) . . ?
C5A C4A N1A 117.9(10) . . ?
C9A C4A N1A 119.3(10) . . ?
C4A C5A C6A 118.4(9) . . ?
C4A C5A C10A 120.9(10) . . ?
C6A C5A C10A 120.5(11) . . ?
C7A C6A C5A 119.8(9) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C8A C7A C6A 120.7(10) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C9A 120.7(9) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C4A 117.6(9) . . ?
C8A C9A C13A 119.3(8) . . ?
C4A C9A C13A 123.1(9) . . ?
C5A C10A C11A 111.7(13) . . ?
C5A C10A C12A 111.5(11) . . ?
C11A C10A C12A 110.9(8) . . ?
C5A C10A H10A 107.5 . . ?
C11A C10A H10A 107.5 . . ?
C12A C10A H10A 107.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C15A C13A C14A 110.6(7) . . ?
C15A C13A C9A 108.9(8) . . ?
C14A C13A C9A 112.0(9) . . ?
C15A C13A H13A 108.4 . . ?
C14A C13A H13A 108.4 . . ?
C9A C13A H13A 108.4 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21A C16A C17A 122.2(5) . . ?
C21A C16A N2A 119.4(5) . . ?
C17A C16A N2A 118.3(5) . . ?
C16A C17A C18A 118.0(6) . . ?
C16A C17A C22A 125.5(6) . . ?
C18A C17A C22A 116.4(5) . . ?
C19A C18A C17A 120.4(6) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C20A C19A C18A 120.9(6) . . ?
C20A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C19A C20A C21A 119.6(6) . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
C16A C21A C20A 118.9(5) . . ?
C16A C21A C25A 121.4(6) . . ?
C20A C21A C25A 119.6(6) . . ?
C23A C22A C24A 108.2(8) . . ?
C23A C22A C17A 119.6(8) . . ?
C24A C22A C17A 108.2(12) . . ?
C23A C22A H22A 106.7 . . ?
C24A C22A H22A 106.7 . . ?
C17A C22A H22A 106.7 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21A C25A C26A 106.5(6) . . ?
C21A C25A C27A 109.2(8) . . ?
C26A C25A C27A 110.3(6) . . ?
C21A C25A H25A 110.3 . . ?
C26A C25A H25A 110.3 . . ?
C27A C25A H25A 110.3 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C28A N3A C30A 110.7(6) . . ?
C28A N3A C31A 127.2(5) . . ?
C30A N3A C31A 121.6(5) . . ?
N3A C28A N4A 106.1(5) . . ?
N3A C28A Pd2A 129.0(5) . . ?
N4A C28A Pd2A 125.0(5) . . ?
C28A N4A C29A 109.3(6) . . ?
C28A N4A C43A 128.8(7) . . ?
C29A N4A C43A 121.9(7) . . ?
C30A C29A N4A 106.6(6) . . ?
C30A C29A H29A 126.7 . . ?
N4A C29A H29A 126.7 . . ?
C29A C30A N3A 107.3(6) . . ?
C29A C30A H30A 126.4 . . ?
N3A C30A H30A 126.4 . . ?
C36A C31A C32A 123.8(6) . . ?
C36A C31A N3A 118.4(5) . . ?
C32A C31A N3A 117.2(6) . . ?
C33A C32A C31A 116.8(7) . . ?
C33A C32A C37A 114.7(6) . . ?
C31A C32A C37A 128.4(7) . . ?
C34A C33A C32A 121.1(8) . . ?
C34A C33A H33A 119.4 . . ?
C32A C33A H33A 119.4 . . ?
C33A C34A C35A 120.3(7) . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A H34A 119.8 . . ?
C34A C35A C36A 120.4(6) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A H35A 119.8 . . ?
C35A C36A C31A 117.6(6) . . ?
C35A C36A C40A 118.4(6) . . ?
C31A C36A C40A 124.1(6) . . ?
C32A C37A C38A 116.5(7) . . ?
C32A C37A C39A 111.6(7) . . ?
C38A C37A C39A 109.9(8) . . ?
C32A C37A H37A 106.1 . . ?
C38A C37A H37A 106.1 . . ?
C39A C37A H37A 106.1 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36A C40A C41A 110.5(16) . . ?
C36A C40A C42A 110.7(7) . . ?
C41A C40A C42A 111.1(10) . . ?
C36A C40A H40A 108.1 . . ?
C41A C40A H40A 108.1 . . ?
C42A C40A H40A 108.1 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C44A C43A C48A 117.8(7) . . ?
C44A C43A N4A 123.3(8) . . ?
C48A C43A N4A 118.4(8) . . ?
C45A C44A C43A 122.9(8) . . ?
C45A C44A C49A 107.3(9) . . ?
C43A C44A C49A 129.6(9) . . ?
C46A C45A C44A 116.3(9) . . ?
C46A C45A H45A 121.8 . . ?
C44A C45A H45A 121.8 . . ?
C45A C46A C47A 123.6(9) . . ?
C45A C46A H46A 118.2 . . ?
C47A C46A H46A 118.2 . . ?
C46A C47A C48A 117.3(8) . . ?
C46A C47A H47A 121.3 . . ?
C48A C47A H47A 121.3 . . ?
C47A C48A C43A 121.9(7) . . ?
C47A C48A C52A 122.5(8) . . ?
C43A C48A C52A 115.3(7) . . ?
C51A C49A C50A 109.9(11) . . ?
C51A C49A C44A 107.5(8) . . ?
C50A C49A C44A 117.8(9) . . ?
C51A C49A H49A 107.0 . . ?
C50A C49A H49A 107.0 . . ?
C44A C49A H49A 107.0 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C54A C52A C53A 109.5(8) . . ?
C54A C52A C48A 111.4(8) . . ?
C53A C52A C48A 109.2(8) . . ?
C54A C52A H52A 108.9 . . ?
C53A C52A H52A 108.9 . . ?
C48A C52A H52A 108.9 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C1B Pd1B O2B 106.4(13) . . ?
C1B Pd1B O1B 170.2(18) . . ?
O2B Pd1B O1B 82.9(7) . . ?
C1B Pd1B Br1B 82.7(13) . . ?
O2B Pd1B Br1B 170.9(3) . . ?
O1B Pd1B Br1B 88.0(6) . . ?
C1B Pd1B Pd2B 145.8(13) . . ?
O2B Pd1B Pd2B 42.78(16) . . ?
O1B Pd1B Pd2B 42.18(16) . . ?
Br1B Pd1B Pd2B 128.49(16) . . ?
C28B Pd2B O1B 88.1(9) . . ?
C28B Pd2B O2B 169.8(8) . . ?
O1B Pd2B O2B 82.5(8) . . ?
C28B Pd2B Br2B 94.3(7) . . ?
O1B Pd2B Br2B 174(2) . . ?
O2B Pd2B Br2B 95.4(3) . . ?
C28B Pd2B Pd1B 129.6(7) . . ?
O1B Pd2B Pd1B 42.38(18) . . ?
O2B Pd2B Pd1B 42.14(16) . . ?
Br2B Pd2B Pd1B 133.90(19) . . ?
Pd2B O1B Pd1B 95.4(2) . . ?
Pd2B O1B H1D 132.3 . . ?
Pd1B O1B H1D 132.3 . . ?
Pd1B O2B Pd2B 95.1(2) . . ?
Pd1B O2B H2D 132.5 . . ?
Pd2B O2B H2D 132.5 . . ?
C1B N1B C3B 107(3) . . ?
C1B N1B C4B 132(2) . . ?
C3B N1B C4B 121(3) . . ?
N1B C1B N2B 107.2(19) . . ?
N1B C1B Pd1B 120.1(18) . . ?
N2B C1B Pd1B 124(2) . . ?
C1B N2B C2B 104(3) . . ?
C1B N2B C16B 126(3) . . ?
C2B N2B C16B 125(3) . . ?
C3B C2B N2B 106(4) . . ?
C3B C2B H2B 127.1 . . ?
N2B C2B H2B 127.1 . . ?
C2B C3B N1B 107(4) . . ?
C2B C3B H3B 126.4 . . ?
N1B C3B H3B 126.4 . . ?
C5B C4B C9B 123(2) . . ?
C5B C4B N1B 119(3) . . ?
C9B C4B N1B 118(3) . . ?
C4B C5B C6B 117(3) . . ?
C4B C5B C10B 125(3) . . ?
C6B C5B C10B 118(3) . . ?
C7B C6B C5B 123(3) . . ?
C7B C6B H6B 118.4 . . ?
C5B C6B H6B 118.4 . . ?
C8B C7B C6B 117(3) . . ?
C8B C7B H7B 121.4 . . ?
C6B C7B H7B 121.4 . . ?
C7B C8B C9B 123(3) . . ?
C7B C8B H8B 118.6 . . ?
C9B C8B H8B 118.6 . . ?
C8B C9B C4B 117(3) . . ?
C8B C9B C13B 119(3) . . ?
C4B C9B C13B 123(3) . . ?
C5B C10B C11B 115(4) . . ?
C5B C10B C12B 106(3) . . ?
C11B C10B C12B 111(2) . . ?
C5B C10B H10B 108.0 . . ?
C11B C10B H10B 108.0 . . ?
C12B C10B H10B 108.0 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C15B 110.8(18) . . ?
C14B C13B C9B 112(3) . . ?
C15B C13B C9B 113(3) . . ?
C14B C13B H13B 107.0 . . ?
C15B C13B H13B 107.0 . . ?
C9B C13B H13B 107.0 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C21B 127.3(16) . . ?
C17B C16B N2B 115.8(18) . . ?
C21B C16B N2B 116.7(19) . . ?
C16B C17B C18B 114.8(17) . . ?
C16B C17B C22B 110.6(18) . . ?
C18B C17B C22B 131.1(18) . . ?
C19B C18B C17B 123.4(19) . . ?
C19B C18B H18B 118.3 . . ?
C17B C18B H18B 118.3 . . ?
C20B C19B C18B 116.4(19) . . ?
C20B C19B H19B 121.8 . . ?
C18B C19B H19B 121.8 . . ?
C19B C20B C21B 125.5(18) . . ?
C19B C20B H20B 117.3 . . ?
C21B C20B H20B 117.3 . . ?
C16B C21B C20B 112.7(16) . . ?
C16B C21B C25B 126.0(19) . . ?
C20B C21B C25B 121.3(19) . . ?
C23B C22B C24B 108(2) . . ?
C23B C22B C17B 95(3) . . ?
C24B C22B C17B 113(4) . . ?
C23B C22B H22B 113.0 . . ?
C24B C22B H22B 113.0 . . ?
C17B C22B H22B 113.0 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C25B C27B 126(3) . . ?
C21B C25B C26B 119(2) . . ?
C27B C25B C26B 107.0(16) . . ?
C21B C25B H25B 99.4 . . ?
C27B C25B H25B 99.4 . . ?
C26B C25B H25B 99.4 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N4B C28B N3B 102.1(10) . . ?
N4B C28B Pd2B 132.4(12) . . ?
N3B C28B Pd2B 125.5(12) . . ?
C30B N3B C28B 111.2(9) . . ?
C30B N3B C31B 123.7(12) . . ?
C28B N3B C31B 125.1(11) . . ?
C28B N4B C29B 112.3(11) . . ?
C28B N4B C43B 125.3(18) . . ?
C29B N4B C43B 121.9(18) . . ?
C30B C29B N4B 107.1(11) . . ?
C30B C29B H29B 126.4 . . ?
N4B C29B H29B 126.4 . . ?
C29B C30B N3B 107.3(7) . . ?
C29B C30B H30B 126.4 . . ?
N3B C30B H30B 126.4 . . ?
C36B C31B C32B 121.5(14) . . ?
C36B C31B N3B 117.1(14) . . ?
C32B C31B N3B 121.3(16) . . ?
C33B C32B C31B 119.8(18) . . ?
C33B C32B C37B 136.5(16) . . ?
C31B C32B C37B 101.9(18) . . ?
C34B C33B C32B 120(2) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C33B C34B C35B 120(2) . . ?
C33B C34B H34B 120.2 . . ?
C35B C34B H34B 120.2 . . ?
C36B C35B C34B 121.7(16) . . ?
C36B C35B H35B 119.1 . . ?
C34B C35B H35B 119.1 . . ?
C35B C36B C31B 117.7(13) . . ?
C35B C36B C40B 118.1(15) . . ?
C31B C36B C40B 124.2(15) . . ?
C32B C37B C38B 98(2) . . ?
C32B C37B C39B 104(2) . . ?
C38B C37B C39B 113.7(19) . . ?
C32B C37B H37B 113.3 . . ?
C38B C37B H37B 113.3 . . ?
C39B C37B H37B 113.3 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C36B C40B C41B 109(5) . . ?
C36B C40B C42B 110.9(17) . . ?
C41B C40B C42B 110(2) . . ?
C36B C40B H40B 109.1 . . ?
C41B C40B H40B 109.1 . . ?
C42B C40B H40B 109.1 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44B C43B C48B 138.0(17) . . ?
C44B C43B N4B 107(2) . . ?
C48B C43B N4B 115(2) . . ?
C45B C44B C43B 102.3(19) . . ?
C45B C44B C49B 152(2) . . ?
C43B C44B C49B 104(2) . . ?
C46B C45B C44B 137(2) . . ?
C46B C45B H45B 111.7 . . ?
C44B C45B H45B 111.7 . . ?
C47B C46B C45B 104(2) . . ?
C47B C46B H46B 128.0 . . ?
C45B C46B H46B 128.0 . . ?
C46B C47B C48B 136(2) . . ?
C46B C47B H47B 112.0 . . ?
C48B C47B H47B 112.0 . . ?
C47B C48B C43B 102.9(18) . . ?
C47B C48B C52B 107(2) . . ?
C43B C48B C52B 149(2) . . ?
C51B C49B C50B 110(2) . . ?
C51B C49B C44B 122(3) . . ?
C50B C49B C44B 100(2) . . ?
C51B C49B H49B 108.1 . . ?
C50B C49B H49B 108.1 . . ?
C44B C49B H49B 108.1 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C54B C52B C53B 109(2) . . ?
C54B C52B C48B 114(2) . . ?
C53B C52B C48B 112(2) . . ?
C54B C52B H52B 107.2 . . ?
C53B C52B H52B 107.2 . . ?
C48B C52B H52B 107.2 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 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
Pd1A C1A 1.956(4) . ?
Pd1A O2A 2.035(4) . ?
Pd1A O1A 2.045(5) . ?
Pd1A Br1A 2.4022(8) . ?
Pd1A Pd2A 3.0597(12) . ?
Pd2A C28A 1.951(6) . ?
Pd2A O1A 2.038(5) . ?
Pd2A O2A 2.059(4) . ?
Pd2A Br2A 2.3926(14) . ?
O1A H1C 0.8500 . ?
O2A H2C 0.8500 . ?
N1A C1A 1.363(6) . ?
N1A C3A 1.385(6) . ?
N1A C4A 1.448(5) . ?
C1A N2A 1.369(6) . ?
N2A C2A 1.402(8) . ?
N2A C16A 1.446(5) . ?
C2A C3A 1.362(7) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(3) . ?
C4A C9A 1.398(3) . ?
C5A C6A 1.397(3) . ?
C5A C10A 1.528(6) . ?
C6A C7A 1.393(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.392(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.396(3) . ?
C8A H8A 0.9500 . ?
C9A C13A 1.535(7) . ?
C10A C11A 1.528(5) . ?
C10A C12A 1.529(5) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C15A 1.520(6) . ?
C13A C14A 1.521(6) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C21A 1.393(3) . ?
C16A C17A 1.394(3) . ?
C17A C18A 1.395(3) . ?
C17A C22A 1.538(9) . ?
C18A C19A 1.392(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.391(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.394(3) . ?
C20A H20A 0.9500 . ?
C21A C25A 1.510(7) . ?
C22A C23A 1.523(8) . ?
C22A C24A 1.525(8) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.540(6) . ?
C25A C27A 1.541(6) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
N3A C28A 1.336(9) . ?
N3A C30A 1.374(9) . ?
N3A C31A 1.462(7) . ?
C28A N4A 1.359(7) . ?
N4A C29A 1.396(9) . ?
N4A C43A 1.448(7) . ?
C29A C30A 1.345(11) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.390(4) . ?
C31A C32A 1.393(4) . ?
C32A C33A 1.391(4) . ?
C32A C37A 1.526(8) . ?
C33A C34A 1.389(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.390(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.390(4) . ?
C35A H35A 0.9500 . ?
C36A C40A 1.527(10) . ?
C37A C38A 1.532(7) . ?
C37A C39A 1.532(6) . ?
C37A H37A 1.0000 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C41A 1.541(11) . ?
C40A C42A 1.542(10) . ?
C40A H40A 1.0000 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.388(4) . ?
C43A C48A 1.388(4) . ?
C44A C45A 1.387(4) . ?
C44A C49A 1.580(12) . ?
C45A C46A 1.386(4) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.386(4) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.387(4) . ?
C47A H47A 0.9500 . ?
C48A C52A 1.540(9) . ?
C49A C51A 1.507(10) . ?
C49A C50A 1.507(10) . ?
C49A H49A 1.0000 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A C54A 1.520(7) . ?
C52A C53A 1.521(7) . ?
C52A H52A 1.0000 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
Pd1B C1B 1.956(6) . ?
Pd1B O2B 2.035(5) . ?
Pd1B O1B 2.045(6) . ?
Pd1B Br1B 2.393(3) . ?
Pd1B Pd2B 3.021(4) . ?
Pd2B C28B 1.952(7) . ?
Pd2B O1B 2.037(5) . ?
Pd2B O2B 2.060(5) . ?
Pd2B Br2B 2.358(3) . ?
O1B H1D 0.8500 . ?
O2B H2D 0.8500 . ?
N1B C1B 1.363(7) . ?
N1B C3B 1.385(7) . ?
N1B C4B 1.448(6) . ?
C1B N2B 1.368(7) . ?
N2B C2B 1.402(8) . ?
N2B C16B 1.445(6) . ?
C2B C3B 1.362(8) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.395(4) . ?
C4B C9B 1.396(4) . ?
C5B C6B 1.396(4) . ?
C5B C10B 1.528(7) . ?
C6B C7B 1.394(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.394(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.395(4) . ?
C8B H8B 0.9500 . ?
C9B C13B 1.535(8) . ?
C10B C11B 1.529(6) . ?
C10B C12B 1.529(6) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.520(7) . ?
C13B C15B 1.520(7) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.392(4) . ?
C16B C21B 1.393(4) . ?
C17B C18B 1.393(4) . ?
C17B C22B 1.537(10) . ?
C18B C19B 1.392(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.392(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.393(4) . ?
C20B H20B 0.9500 . ?
C21B C25B 1.511(8) . ?
C22B C23B 1.523(8) . ?
C22B C24B 1.524(8) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C27B 1.541(7) . ?
C25B C26B 1.542(7) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B N4B 1.359(8) . ?
C28B N3B 1.42(2) . ?
N3B C30B 1.374(9) . ?
N3B C31B 1.463(8) . ?
N4B C29B 1.396(10) . ?
N4B C43B 1.447(8) . ?
C29B C30B 1.345(11) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C36B 1.390(4) . ?
C31B C32B 1.391(4) . ?
C32B C33B 1.390(4) . ?
C32B C37B 1.525(9) . ?
C33B C34B 1.390(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.390(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.390(4) . ?
C35B H35B 0.9500 . ?
C36B C40B 1.528(11) . ?
C37B C38B 1.531(7) . ?
C37B C39B 1.532(7) . ?
C37B H37B 1.0000 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C41B 1.542(11) . ?
C40B C42B 1.542(11) . ?
C40B H40B 1.0000 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.387(4) . ?
C43B C48B 1.388(4) . ?
C44B C45B 1.387(4) . ?
C44B C49B 1.580(12) . ?
C45B C46B 1.387(4) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.387(4) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.387(4) . ?
C47B H47B 0.9500 . ?
C48B C52B 1.540(9) . ?
C49B C51B 1.507(11) . ?
C49B C50B 1.508(11) . ?
C49B H49B 1.0000 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B C54B 1.521(8) . ?
C52B C53B 1.521(8) . ?
C52B H52B 1.0000 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 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
C3A N1A C1A N2A 4.8(19) . . . . ?
C4A N1A C1A N2A 179.0(13) . . . . ?
C3A N1A C1A Pd1A 174.7(14) . . . . ?
C4A N1A C1A Pd1A -11(2) . . . . ?
N1A C1A N2A C2A -7.8(18) . . . . ?
Pd1A C1A N2A C2A -178.2(15) . . . . ?
N1A C1A N2A C16A -177.9(10) . . . . ?
Pd1A C1A N2A C16A 11.7(15) . . . . ?
C1A N2A C2A C3A 8(2) . . . . ?
C16A N2A C2A C3A 178.1(14) . . . . ?
N2A C2A C3A N1A -5(3) . . . . ?
C1A N1A C3A C2A 0(3) . . . . ?
C4A N1A C3A C2A -174.1(19) . . . . ?
C1A N1A C4A C5A -65.5(17) . . . . ?
C3A N1A C4A C5A 107.8(18) . . . . ?
C1A N1A C4A C9A 111.9(15) . . . . ?
C3A N1A C4A C9A -75(2) . . . . ?
C9A C4A C5A C6A -0.2(3) . . . . ?
N1A C4A C5A C6A 177.1(8) . . . . ?
C9A C4A C5A C10A 174.7(10) . . . . ?
N1A C4A C5A C10A -8.0(9) . . . . ?
C4A C5A C6A C7A -0.3(3) . . . . ?
C10A C5A C6A C7A -175.3(10) . . . . ?
C5A C6A C7A C8A 0.9(5) . . . . ?
C6A C7A C8A C9A -0.9(7) . . . . ?
C7A C8A C9A C4A 0.3(7) . . . . ?
C7A C8A C9A C13A 178.1(7) . . . . ?
C5A C4A C9A C8A 0.2(5) . . . . ?
N1A C4A C9A C8A -177.1(8) . . . . ?
C5A C4A C9A C13A -177.4(6) . . . . ?
N1A C4A C9A C13A 5.3(9) . . . . ?
C4A C5A C10A C11A 152.9(9) . . . . ?
C6A C5A C10A C11A -32.3(14) . . . . ?
C4A C5A C10A C12A -82.3(14) . . . . ?
C6A C5A C10A C12A 92.5(13) . . . . ?
C8A C9A C13A C15A -79.6(10) . . . . ?
C4A C9A C13A C15A 98.0(9) . . . . ?
C8A C9A C13A C14A 43.1(9) . . . . ?
C4A C9A C13A C14A -139.3(7) . . . . ?
C1A N2A C16A C21A -88.4(11) . . . . ?
C2A N2A C16A C21A 102.7(16) . . . . ?
C1A N2A C16A C17A 95.5(9) . . . . ?
C2A N2A C16A C17A -73.4(16) . . . . ?
C21A C16A C17A C18A 0.0(3) . . . . ?
N2A C16A C17A C18A 176.0(8) . . . . ?
C21A C16A C17A C22A 176.3(9) . . . . ?
N2A C16A C17A C22A -7.7(10) . . . . ?
C16A C17A C18A C19A 0.0(3) . . . . ?
C22A C17A C18A C19A -176.7(8) . . . . ?
C17A C18A C19A C20A 0.1(6) . . . . ?
C18A C19A C20A C21A 0.0(8) . . . . ?
C17A C16A C21A C20A 0.1(6) . . . . ?
N2A C16A C21A C20A -175.9(9) . . . . ?
C17A C16A C21A C25A 176.6(8) . . . . ?
N2A C16A C21A C25A 0.6(10) . . . . ?
C19A C20A C21A C16A -0.1(7) . . . . ?
C19A C20A C21A C25A -176.6(8) . . . . ?
C16A C17A C22A C23A -131.7(9) . . . . ?
C18A C17A C22A C23A 44.7(10) . . . . ?
C16A C17A C22A C24A 104.0(11) . . . . ?
C18A C17A C22A C24A -79.7(10) . . . . ?
C16A C21A C25A C26A -103.8(8) . . . . ?
C20A C21A C25A C26A 72.6(9) . . . . ?
C16A C21A C25A C27A 137.1(7) . . . . ?
C20A C21A C25A C27A -46.5(9) . . . . ?
C30A N3A C28A N4A 1.4(9) . . . . ?
C31A N3A C28A N4A 173.7(7) . . . . ?
C30A N3A C28A Pd2A -179.1(6) . . . . ?
C31A N3A C28A Pd2A -6.8(11) . . . . ?
N3A C28A N4A C29A 0.0(9) . . . . ?
Pd2A C28A N4A C29A -179.6(7) . . . . ?
N3A C28A N4A C43A 176.5(8) . . . . ?
Pd2A C28A N4A C43A -3.0(12) . . . . ?
C28A N4A C29A C30A -1.4(11) . . . . ?
C43A N4A C29A C30A -178.2(9) . . . . ?
N4A C29A C30A N3A 2.2(12) . . . . ?
C28A N3A C30A C29A -2.3(12) . . . . ?
C31A N3A C30A C29A -175.1(8) . . . . ?
C28A N3A C31A C36A 107.6(8) . . . . ?
C30A N3A C31A C36A -80.9(9) . . . . ?
C28A N3A C31A C32A -80.3(8) . . . . ?
C30A N3A C31A C32A 91.2(9) . . . . ?
C36A C31A C32A C33A 0.3(3) . . . . ?
N3A C31A C32A C33A -171.3(5) . . . . ?
C36A C31A C32A C37A -174.8(8) . . . . ?
N3A C31A C32A C37A 13.6(9) . . . . ?
C31A C32A C33A C34A 0.1(3) . . . . ?
C37A C32A C33A C34A 175.9(8) . . . . ?
C32A C33A C34A C35A -0.2(6) . . . . ?
C33A C34A C35A C36A -0.1(8) . . . . ?
C34A C35A C36A C31A 0.5(7) . . . . ?
C34A C35A C36A C40A -179.1(7) . . . . ?
C32A C31A C36A C35A -0.6(6) . . . . ?
N3A C31A C36A C35A 170.9(5) . . . . ?
C32A C31A C36A C40A 179.0(7) . . . . ?
N3A C31A C36A C40A -9.5(8) . . . . ?
C33A C32A C37A C38A -48.1(6) . . . . ?
C31A C32A C37A C38A 127.1(7) . . . . ?
C33A C32A C37A C39A 79.2(7) . . . . ?
C31A C32A C37A C39A -105.7(9) . . . . ?
C35A C36A C40A C41A -73.1(14) . . . . ?
C31A C36A C40A C41A 107.3(14) . . . . ?
C35A C36A C40A C42A 50.4(10) . . . . ?
C31A C36A C40A C42A -129.3(8) . . . . ?
C28A N4A C43A C44A 87.6(10) . . . . ?
C29A N4A C43A C44A -96.3(11) . . . . ?
C28A N4A C43A C48A -100.8(10) . . . . ?
C29A N4A C43A C48A 75.3(10) . . . . ?
C48A C43A C44A C45A -0.06(19) . . . . ?
N4A C43A C44A C45A 171.6(10) . . . . ?
C48A C43A C44A C49A 174.8(11) . . . . ?
N4A C43A C44A C49A -13.5(11) . . . . ?
C43A C44A C45A C46A -0.2(2) . . . . ?
C49A C44A C45A C46A -176.1(9) . . . . ?
C44A C45A C46A C47A 0.6(5) . . . . ?
C45A C46A C47A C48A -0.6(6) . . . . ?
C46A C47A C48A C43A 0.3(6) . . . . ?
C46A C47A C48A C52A -173.1(10) . . . . ?
C44A C43A C48A C47A 0.0(4) . . . . ?
N4A C43A C48A C47A -172.1(10) . . . . ?
C44A C43A C48A C52A 173.9(9) . . . . ?
N4A C43A C48A C52A 1.8(9) . . . . ?
C45A C44A C49A C51A -75.4(12) . . . . ?
C43A C44A C49A C51A 109.1(12) . . . . ?
C45A C44A C49A C50A 49.4(10) . . . . ?
C43A C44A C49A C50A -126.1(10) . . . . ?
C47A C48A C52A C54A -53.7(10) . . . . ?
C43A C48A C52A C54A 132.4(8) . . . . ?
C47A C48A C52A C53A 67.3(10) . . . . ?
C43A C48A C52A C53A -106.5(8) . . . . ?
C3B N1B C1B N2B -17(6) . . . . ?
C4B N1B C1B N2B 161(5) . . . . ?
C3B N1B C1B Pd1B -165(4) . . . . ?
C4B N1B C1B Pd1B 13(8) . . . . ?
N1B C1B N2B C2B 28(5) . . . . ?
Pd1B C1B N2B C2B 175(4) . . . . ?
N1B C1B N2B C16B -176(3) . . . . ?
Pd1B C1B N2B C16B -29(5) . . . . ?
C1B N2B C2B C3B -29(7) . . . . ?
C16B N2B C2B C3B 174(4) . . . . ?
N2B C2B C3B N1B 19(8) . . . . ?
C1B N1B C3B C2B -2(8) . . . . ?
C4B N1B C3B C2B -179(6) . . . . ?
C1B N1B C4B C5B -85(6) . . . . ?
C3B N1B C4B C5B 92(5) . . . . ?
C1B N1B C4B C9B 100(6) . . . . ?
C3B N1B C4B C9B -83(6) . . . . ?
C9B C4B C5B C6B 0.0(3) . . . . ?
N1B C4B C5B C6B -174(2) . . . . ?
C9B C4B C5B C10B -177(3) . . . . ?
N1B C4B C5B C10B 8(3) . . . . ?
C4B C5B C6B C7B 0.0(3) . . . . ?
C10B C5B C6B C7B 178(3) . . . . ?
C5B C6B C7B C8B 0.0(7) . . . . ?
C6B C7B C8B C9B 0.0(9) . . . . ?
C7B C8B C9B C4B 0.0(9) . . . . ?
C7B C8B C9B C13B 170(2) . . . . ?
C5B C4B C9B C8B 0.0(7) . . . . ?
N1B C4B C9B C8B 174(2) . . . . ?
C5B C4B C9B C13B -169(2) . . . . ?
N1B C4B C9B C13B 5(3) . . . . ?
C4B C5B C10B C11B 131(3) . . . . ?
C6B C5B C10B C11B -46(4) . . . . ?
C4B C5B C10B C12B -105(4) . . . . ?
C6B C5B C10B C12B 77(4) . . . . ?
C8B C9B C13B C14B 54(3) . . . . ?
C4B C9B C13B C14B -137(2) . . . . ?
C8B C9B C13B C15B -72(3) . . . . ?
C4B C9B C13B C15B 97(3) . . . . ?
C1B N2B C16B C17B 108(3) . . . . ?
C2B N2B C16B C17B -100(5) . . . . ?
C1B N2B C16B C21B -67(4) . . . . ?
C2B N2B C16B C21B 85(5) . . . . ?
C21B C16B C17B C18B 0.0(3) . . . . ?
N2B C16B C17B C18B -174(3) . . . . ?
C21B C16B C17B C22B -161(2) . . . . ?
N2B C16B C17B C22B 24(3) . . . . ?
C16B C17B C18B C19B 0.0(3) . . . . ?
C22B C17B C18B C19B 156(3) . . . . ?
C17B C18B C19B C20B -0.1(7) . . . . ?
C18B C19B C20B C21B 0.1(9) . . . . ?
C17B C16B C21B C20B 0.1(7) . . . . ?
N2B C16B C21B C20B 174(3) . . . . ?
C17B C16B C21B C25B 180(3) . . . . ?
N2B C16B C21B C25B -6(3) . . . . ?
C19B C20B C21B C16B -0.2(9) . . . . ?
C19B C20B C21B C25B 180(3) . . . . ?
C16B C17B C22B C23B -139(2) . . . . ?
C18B C17B C22B C23B 64(3) . . . . ?
C16B C17B C22B C24B 108(3) . . . . ?
C18B C17B C22B C24B -49(4) . . . . ?
C16B C21B C25B C27B 138(3) . . . . ?
C20B C21B C25B C27B -42(3) . . . . ?
C16B C21B C25B C26B -78(3) . . . . ?
C20B C21B C25B C26B 102(3) . . . . ?
N4B C28B N3B C30B 2(3) . . . . ?
Pd2B C28B N3B C30B -179.8(19) . . . . ?
N4B C28B N3B C31B -176(2) . . . . ?
Pd2B C28B N3B C31B 3(3) . . . . ?
N3B C28B N4B C29B -2(3) . . . . ?
Pd2B C28B N4B C29B 180(2) . . . . ?
N3B C28B N4B C43B 170(3) . . . . ?
Pd2B C28B N4B C43B -9(4) . . . . ?
C28B N4B C29B C30B 1(4) . . . . ?
C43B N4B C29B C30B -171(3) . . . . ?
N4B C29B C30B N3B 0(4) . . . . ?
C28B N3B C30B C29B -1(3) . . . . ?
C31B N3B C30B C29B 176(2) . . . . ?
C30B N3B C31B C36B -69(2) . . . . ?
C28B N3B C31B C36B 107(2) . . . . ?
C30B N3B C31B C32B 109(2) . . . . ?
C28B N3B C31B C32B -74(2) . . . . ?
C36B C31B C32B C33B 0.0(3) . . . . ?
N3B C31B C32B C33B -178.5(14) . . . . ?
C36B C31B C32B C37B 167.3(16) . . . . ?
N3B C31B C32B C37B -11.1(19) . . . . ?
C31B C32B C33B C34B 0.1(3) . . . . ?
C37B C32B C33B C34B -162(2) . . . . ?
C32B C33B C34B C35B -0.1(7) . . . . ?
C33B C34B C35B C36B 0.2(10) . . . . ?
C34B C35B C36B C31B -0.2(9) . . . . ?
C34B C35B C36B C40B 178.2(18) . . . . ?
C32B C31B C36B C35B 0.1(7) . . . . ?
N3B C31B C36B C35B 178.6(13) . . . . ?
C32B C31B C36B C40B -178.2(19) . . . . ?
N3B C31B C36B C40B 0.4(18) . . . . ?
C33B C32B C37B C38B -21(2) . . . . ?
C31B C32B C37B C38B 175.1(15) . . . . ?
C33B C32B C37B C39B 96(2) . . . . ?
C31B C32B C37B C39B -68(2) . . . . ?
C35B C36B C40B C41B 40(4) . . . . ?
C31B C36B C40B C41B -142(4) . . . . ?
C35B C36B C40B C42B -81(2) . . . . ?
C31B C36B C40B C42B 97(2) . . . . ?
C28B N4B C43B C44B 100(3) . . . . ?
C29B N4B C43B C44B -89(3) . . . . ?
C28B N4B C43B C48B -81(3) . . . . ?
C29B N4B C43B C48B 90(3) . . . . ?
C48B C43B C44B C45B 0.0(2) . . . . ?
N4B C43B C44B C45B 178(2) . . . . ?
C48B C43B C44B C49B -169(2) . . . . ?
N4B C43B C44B C49B 9.3(19) . . . . ?
C43B C44B C45B C46B 0.0(2) . . . . ?
C49B C44B C45B C46B 157(5) . . . . ?
C44B C45B C46B C47B 0.1(4) . . . . ?
C45B C46B C47B C48B -0.1(6) . . . . ?
C46B C47B C48B C43B 0.0(6) . . . . ?
C46B C47B C48B C52B 171(2) . . . . ?
C44B C43B C48B C47B 0.0(4) . . . . ?
N4B C43B C48B C47B -178(3) . . . . ?
C44B C43B C48B C52B -164(5) . . . . ?
N4B C43B C48B C52B 18(4) . . . . ?
C45B C44B C49B C51B -74(5) . . . . ?
C43B C44B C49B C51B 83(3) . . . . ?
C45B C44B C49B C50B 47(5) . . . . ?
C43B C44B C49B C50B -156.0(19) . . . . ?
C47B C48B C52B C54B -45(3) . . . . ?
C43B C48B C52B C54B 118(4) . . . . ?
C47B C48B C52B C53B 79(2) . . . . ?
C43B C48B C52B C53B -117(4) . . . . ?
