#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015641.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015641
loop_
_publ_author_name
'Aytaç Gürhan Gökçe'
'Gülcemal, Süleyman'
'Aygün, Muhittin'
'Çetinkaya, Bekir'
'Büyükgüngör, Orhan'
_publ_section_title
trans-Bis[1-benzyl-3-(2,3,4,5,6-pentafluorobenzyl)benzimidazol-2-ylidene]dibromopalladium(II)
_journal_coeditor_code           GD3050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m535
_journal_page_last               m537
_journal_paper_doi               10.1107/S0108270106039527
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd Br2 (C21 H13 F5 N2)2]'
_chemical_formula_moiety         'C42 H26 Br2 F10 N4 Pd'
_chemical_formula_sum            'C42 H26 Br2 F10 N4 Pd'
_chemical_formula_weight         1042.89
_chemical_name_systematic
;
trans-Bis[1-benzyl-3-(2,3,4,5,6-pentafluorobenzyl)benzimidazol-2-
ylidene]dibromopalladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.589(6)
_cell_angle_beta                 95.610(6)
_cell_angle_gamma                92.520(6)
_cell_formula_units_Z            2
_cell_length_a                   11.6122(8)
_cell_length_b                   12.1401(9)
_cell_length_c                   13.6590(11)
_cell_measurement_reflns_used    22882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.20
_cell_volume                     1912.1(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
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23746
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  0.7956
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.035P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3911
_reflns_number_total             7493
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3050.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015641
_cod_database_fobs_code          2015641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pd Pd1A 0.5000 0.5000 0.5000 0.0390(2) Uani d SD 1
Pd Pd1B 1.0000 0.0000 0.0000 0.0522(3) Uani d S 1
Br Br1A 0.68688(7) 0.43920(9) 0.56497(9) 0.0748(3) Uani d D 1
Br Br1B 0.84040(8) -0.13100(10) 0.02265(8) 0.0749(3) Uani d . 1
F F1A 0.6118(4) 0.3252(5) 0.2509(4) 0.0777(16) Uani d . 1
F F2A 0.5235(6) 0.4242(6) 0.0911(5) 0.106(2) Uani d . 1
F F3A 0.2915(6) 0.4317(6) 0.0506(5) 0.109(2) Uani d . 1
F F4A 0.1487(5) 0.3474(6) 0.1782(5) 0.101(2) Uani d . 1
F F5A 0.2366(4) 0.2533(5) 0.3394(4) 0.0862(18) Uani d . 1
F F1B 0.8375(4) 0.3596(5) -0.0761(4) 0.0865(18) Uani d . 1
F F2B 0.6224(5) 0.3594(6) -0.1673(5) 0.0960(19) Uani d . 1
F F3B 0.4505(5) 0.2324(7) -0.1020(5) 0.112(2) Uani d . 1
F F4B 0.4963(5) 0.1100(7) 0.0540(5) 0.119(3) Uani d . 1
F F5B 0.7084(4) 0.1107(5) 0.1475(4) 0.0890(18) Uani d . 1
N N1A 0.4238(5) 0.2565(5) 0.4813(5) 0.0444(15) Uani d . 1
N N2A 0.3633(4) 0.3349(5) 0.6103(5) 0.0434(15) Uani d . 1
N N1B 0.9413(5) 0.1680(6) 0.1571(5) 0.0505(17) Uani d . 1
N N2B 1.0168(5) 0.0260(6) 0.2225(5) 0.0519(17) Uani d . 1
C C1A 0.4238(5) 0.3543(6) 0.5328(6) 0.0429(19) Uani d . 1
C C2A 0.3635(6) 0.1746(7) 0.5274(6) 0.048(2) Uani d . 1
C C3A 0.3414(7) 0.0620(8) 0.5055(7) 0.062(2) Uani d . 1
H H3A 0.3647 0.0278 0.4489 0.074 Uiso calc R 1
C C4A 0.2840(8) 0.0042(9) 0.5707(10) 0.079(3) Uani d . 1
H H4A 0.2680 -0.0711 0.5581 0.095 Uiso calc R 1
C C5A 0.2489(7) 0.0544(10) 0.6553(10) 0.078(3) Uani d . 1
H H5A 0.2114 0.0115 0.6984 0.093 Uiso calc R 1
C C6A 0.2679(6) 0.1666(8) 0.6775(7) 0.061(2) Uani d . 1
H H6A 0.2434 0.2006 0.7336 0.074 Uiso calc R 1
C C7A 0.3261(5) 0.2254(7) 0.6102(6) 0.047(2) Uani d . 1
C C21A 0.3459(6) 0.4187(7) 0.6870(6) 0.048(2) Uani d . 1
H H21A 0.3719 0.4902 0.6665 0.058 Uiso calc R 1
H H22A 0.3934 0.4033 0.7468 0.058 Uiso calc R 1
C C22A 0.2210(6) 0.4239(7) 0.7094(6) 0.048(2) Uani d . 1
C C23A 0.1337(6) 0.4276(7) 0.6351(7) 0.057(2) Uani d . 1
H H23A 0.1504 0.4269 0.5699 0.069 Uiso calc R 1
C C24A 0.0203(7) 0.4326(9) 0.6573(7) 0.067(3) Uani d . 1
H H24A -0.0390 0.4367 0.6068 0.081 Uiso calc R 1
C C25A -0.0049(8) 0.4314(10) 0.7515(9) 0.079(3) Uani d . 1
H H25A -0.0818 0.4322 0.7652 0.095 Uiso calc R 1
C C26A 0.0796(9) 0.4292(10) 0.8260(8) 0.089(3) Uani d . 1
H H26A 0.0614 0.4304 0.8908 0.106 Uiso calc R 1
C C27A 0.1953(8) 0.4249(9) 0.8055(7) 0.075(3) Uani d . 1
H H27A 0.2542 0.4229 0.8566 0.090 Uiso calc R 1
C C11A 0.4816(7) 0.2367(8) 0.3934(6) 0.057(2) Uani d . 1
H H11A 0.4826 0.1576 0.3801 0.069 Uiso calc R 1
H H12A 0.5613 0.2648 0.4063 0.069 Uiso calc R 1
C C12A 0.4280(6) 0.2877(7) 0.3024(6) 0.049(2) Uani d . 1
C C13A 0.4954(7) 0.3313(8) 0.2357(7) 0.057(2) Uani d . 1
C C14A 0.4517(9) 0.3799(9) 0.1513(7) 0.070(3) Uani d . 1
C C15A 0.3334(9) 0.3840(9) 0.1340(8) 0.075(3) Uani d . 1
C C16A 0.2633(8) 0.3418(9) 0.1953(8) 0.069(3) Uani d . 1
C C17A 0.3098(7) 0.2945(8) 0.2803(7) 0.062(2) Uani d . 1
C C1B 0.9845(6) 0.0689(7) 0.1351(6) 0.052(2) Uani d . 1
C C2B 0.9470(6) 0.1897(7) 0.2584(6) 0.049(2) Uani d . 1
C C3B 0.9115(8) 0.2746(9) 0.3142(8) 0.076(3) Uani d . 1
H H3B 0.8737 0.3331 0.2858 0.091 Uiso calc R 1
C C4B 0.9341(9) 0.2702(10) 0.4150(8) 0.080(3) Uani d . 1
H H4B 0.9118 0.3273 0.4556 0.097 Uiso calc R 1
C C5B 0.9900(9) 0.1816(11) 0.4573(8) 0.081(3) Uani d . 1
H H5B 1.0051 0.1813 0.5254 0.097 Uiso calc R 1
C C6B 1.0226(7) 0.0957(9) 0.4004(7) 0.064(3) Uani d . 1
H H6B 1.0603 0.0370 0.4282 0.076 Uiso calc R 1
C C7B 0.9974(6) 0.0992(8) 0.3000(6) 0.051(2) Uani d . 1
C C21B 1.0625(7) -0.0834(7) 0.2335(7) 0.060(2) Uani d . 1
H H21B 1.0396 -0.1281 0.1735 0.072 Uiso calc R 1
H H22B 1.0277 -0.1182 0.2868 0.072 Uiso calc R 1
C C22B 1.1924(6) -0.0821(7) 0.2544(6) 0.052(2) Uani d . 1
C C23B 1.2424(7) -0.1631(8) 0.3096(7) 0.065(2) Uani d . 1
H H23B 1.1960 -0.2148 0.3378 0.077 Uiso calc R 1
C C24B 1.3616(8) -0.1670(9) 0.3228(8) 0.073(3) Uani d . 1
H H24B 1.3956 -0.2214 0.3601 0.088 Uiso calc R 1
C C25B 1.4303(8) -0.0903(9) 0.2809(8) 0.076(3) Uani d . 1
H H25B 1.5105 -0.0934 0.2895 0.091 Uiso calc R 1
C C26B 1.3809(7) -0.0103(8) 0.2270(7) 0.063(2) Uani d . 1
H H26B 1.4274 0.0413 0.1988 0.076 Uiso calc R 1
C C27B 1.2622(7) -0.0053(8) 0.2141(7) 0.063(2) Uani d . 1
H H27B 1.2290 0.0503 0.1779 0.076 Uiso calc R 1
C C11B 0.9074(6) 0.2468(8) 0.0840(7) 0.061(2) Uani d . 1
H H11B 0.9575 0.2406 0.0314 0.073 Uiso calc R 1
H H12B 0.9204 0.3207 0.1143 0.073 Uiso calc R 1
C C12B 0.7833(6) 0.2333(7) 0.0394(6) 0.053(2) Uani d . 1
C C13B 0.7549(7) 0.2956(8) -0.0429(7) 0.063(2) Uani d . 1
C C14B 0.6443(8) 0.2966(9) -0.0902(7) 0.069(3) Uani d . 1
C C15B 0.5589(8) 0.2336(11) -0.0594(8) 0.083(3) Uani d . 1
C C16B 0.5815(7) 0.1711(9) 0.0206(8) 0.073(3) Uani d . 1
C C17B 0.6924(7) 0.1694(8) 0.0671(7) 0.061(2) Uani d . 1
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A Pd1A C1A 2_666 . 180.0000(10) ?
C1A Pd1A Br1A 2_666 2_666 90.13(17) ?
C1A Pd1A Br1A . 2_666 89.87(18) y
C1A Pd1A Br1A 2_666 . 89.87(17) ?
C1A Pd1A Br1A . . 90.13(18) y
Br1A Pd1A Br1A 2_666 . 180.0000(10) ?
C1B Pd1B C1B 2_755 . 180.0(4) ?
C1B Pd1B Br1B 2_755 . 91.1(2) ?
C1B Pd1B Br1B 2_755 2_755 88.9(2) ?
C1B Pd1B Br1B . 2_755 91.1(2) y
C1B Pd1B Br1B . . 88.9(2) y
Br1B Pd1B Br1B . 2_755 180.00(5) ?
C1A N1A C2A . . 110.3(6) ?
C1A N1A C11A . . 125.6(7) ?
C2A N1A C11A . . 124.1(7) ?
C1A N2A C7A . . 111.3(7) ?
C1A N2A C21A . . 123.8(7) ?
C7A N2A C21A . . 124.9(6) ?
C1B N1B C2B . . 111.5(7) ?
C1B N1B C11B . . 123.7(7) ?
C2B N1B C11B . . 124.4(7) ?
C1B N2B C7B . . 110.6(7) ?
C1B N2B C21B . . 124.3(8) ?
C7B N2B C21B . . 125.1(7) ?
N2A C1A N1A . . 105.9(6) ?
N2A C1A Pd1A . . 127.3(6) ?
N1A C1A Pd1A . . 126.8(5) ?
C7A C2A C3A . . 121.2(8) ?
C7A C2A N1A . . 106.2(7) ?
C3A C2A N1A . . 132.5(8) ?
C4A C3A C2A . . 117.1(9) ?
C4A C3A H3A . . 121.5 ?
C2A C3A H3A . . 121.5 ?
C3A C4A C5A . . 121.9(10) ?
C3A C4A H4A . . 119.0 ?
C5A C4A H4A . . 119.0 ?
C6A C5A C4A . . 121.9(10) ?
C6A C5A H5A . . 119.0 ?
C4A C5A H5A . . 119.0 ?
C5A C6A C7A . . 115.8(10) ?
C5A C6A H6A . . 122.1 ?
C7A C6A H6A . . 122.1 ?
C2A C7A N2A . . 106.3(7) ?
C2A C7A C6A . . 122.0(9) ?
N2A C7A C6A . . 131.6(9) ?
N2A C21A C22A . . 113.5(6) ?
N2A C21A H21A . . 108.9 ?
C22A C21A H21A . . 108.9 ?
N2A C21A H22A . . 108.9 ?
C22A C21A H22A . . 108.9 ?
H21A C21A H22A . . 107.7 ?
C23A C22A C27A . . 119.6(7) ?
C23A C22A C21A . . 120.7(7) ?
C27A C22A C21A . . 119.6(7) ?
C22A C23A C24A . . 119.8(8) ?
C22A C23A H23A . . 120.1 ?
C24A C23A H23A . . 120.1 ?
C25A C24A C23A . . 120.5(9) ?
C25A C24A H24A . . 119.8 ?
C23A C24A H24A . . 119.8 ?
C26A C25A C24A . . 120.9(9) ?
C26A C25A H25A . . 119.6 ?
C24A C25A H25A . . 119.6 ?
C25A C26A C27A . . 119.7(9) ?
C25A C26A H26A . . 120.1 ?
C27A C26A H26A . . 120.1 ?
C22A C27A C26A . . 119.5(9) ?
C22A C27A H27A . . 120.2 ?
C26A C27A H27A . . 120.2 ?
N1A C11A C12A . . 115.3(6) ?
N1A C11A H11A . . 108.5 ?
C12A C11A H11A . . 108.5 ?
N1A C11A H12A . . 108.5 ?
C12A C11A H12A . . 108.5 ?
H11A C11A H12A . . 107.5 ?
C13A C12A C17A . . 115.5(8) ?
C13A C12A C11A . . 121.1(7) ?
C17A C12A C11A . . 123.4(7) ?
F1A C13A C12A . . 119.0(8) ?
F1A C13A C14A . . 117.1(8) ?
C12A C13A C14A . . 123.8(8) ?
F2A C14A C15A . . 122.1(10) ?
F2A C14A C13A . . 120.4(9) ?
C15A C14A C13A . . 117.5(9) ?
C16A C15A F3A . . 121.5(10) ?
C16A C15A C14A . . 121.5(10) ?
F3A C15A C14A . . 117.0(10) ?
C15A C16A F4A . . 120.8(10) ?
C15A C16A C17A . . 119.7(9) ?
F4A C16A C17A . . 119.4(9) ?
F5A C17A C12A . . 120.4(8) ?
F5A C17A C16A . . 117.7(8) ?
C12A C17A C16A . . 121.9(9) ?
N2B C1B N1B . . 105.7(7) ?
N2B C1B Pd1B . . 126.9(6) ?
N1B C1B Pd1B . . 127.4(6) ?
C3B C2B C7B . . 122.1(9) ?
C3B C2B N1B . . 132.6(8) ?
C7B C2B N1B . . 105.3(7) ?
C2B C3B C4B . . 116.9(10) ?
C2B C3B H3B . . 121.6 ?
C4B C3B H3B . . 121.6 ?
C3B C4B C5B . . 121.3(10) ?
C3B C4B H4B . . 119.4 ?
C5B C4B H4B . . 119.4 ?
C6B C5B C4B . . 121.1(10) ?
C6B C5B H5B . . 119.4 ?
C4B C5B H5B . . 119.4 ?
C5B C6B C7B . . 117.4(9) ?
C5B C6B H6B . . 121.3 ?
C7B C6B H6B . . 121.3 ?
C6B C7B C2B . . 121.1(9) ?
C6B C7B N2B . . 132.0(8) ?
C2B C7B N2B . . 106.9(7) ?
N2B C21B C22B . . 113.9(7) ?
N2B C21B H21B . . 108.8 ?
C22B C21B H21B . . 108.8 ?
N2B C21B H22B . . 108.8 ?
C22B C21B H22B . . 108.8 ?
H21B C21B H22B . . 107.7 ?
C27B C22B C23B . . 119.5(7) ?
C27B C22B C21B . . 120.9(7) ?
C23B C22B C21B . . 119.5(8) ?
C22B C23B C24B . . 119.7(9) ?
C22B C23B H23B . . 120.1 ?
C24B C23B H23B . . 120.1 ?
C25B C24B C23B . . 120.1(9) ?
C25B C24B H24B . . 119.9 ?
C23B C24B H24B . . 119.9 ?
C26B C25B C24B . . 120.1(8) ?
C26B C25B H25B . . 120.0 ?
C24B C25B H25B . . 120.0 ?
C25B C26B C27B . . 120.2(9) ?
C25B C26B H26B . . 119.9 ?
C27B C26B H26B . . 119.9 ?
C26B C27B C22B . . 120.4(8) ?
C26B C27B H27B . . 119.8 ?
C22B C27B H27B . . 119.8 ?
N1B C11B C12B . . 115.2(7) ?
N1B C11B H11B . . 108.5 ?
C12B C11B H11B . . 108.5 ?
N1B C11B H12B . . 108.5 ?
C12B C11B H12B . . 108.5 ?
H11B C11B H12B . . 107.5 ?
C17B C12B C13B . . 114.3(7) ?
C17B C12B C11B . . 130.0(8) ?
C13B C12B C11B . . 115.7(8) ?
F1B C13B C14B . . 117.8(9) ?
F1B C13B C12B . . 118.9(8) ?
C14B C13B C12B . . 123.3(9) ?
C15B C14B F2B . . 119.9(8) ?
C15B C14B C13B . . 119.7(9) ?
F2B C14B C13B . . 120.4(9) ?
F3B C15B C14B . . 122.1(11) ?
F3B C15B C16B . . 118.3(11) ?
C14B C15B C16B . . 119.6(8) ?
F4B C16B C15B . . 120.3(9) ?
F4B C16B C17B . . 119.3(10) ?
C15B C16B C17B . . 120.4(9) ?
F5B C17B C12B . . 119.4(8) ?
F5B C17B C16B . . 117.8(8) ?
C12B C17B C16B . . 122.5(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1A C1A 2_666 2.030(8) ?
Pd1A C1A . 2.030(8) ?
Pd1A Br1A 2_666 2.4218(8) ?
Pd1A Br1A . 2.4218(8) ?
Pd1B C1B 2_755 2.018(9) ?
Pd1B C1B . 2.018(9) ?
Pd1B Br1B . 2.4407(10) ?
Pd1B Br1B 2_755 2.4407(10) ?
F1A C13A . 1.353(9) ?
F2A C14A . 1.340(10) ?
F3A C15A . 1.359(11) ?
F4A C16A . 1.333(10) ?
F5A C17A . 1.326(10) ?
F1B C13B . 1.334(10) ?
F2B C14B . 1.338(10) ?
F3B C15B . 1.333(10) ?
F4B C16B . 1.337(11) ?
F5B C17B . 1.338(9) ?
N1A C1A . 1.352(10) y
N1A C2A . 1.399(9) y
N1A C11A . 1.448(10) y
N2A C1A . 1.351(9) y
N2A C7A . 1.380(10) y
N2A C21A . 1.461(10) y
C2A C7A . 1.379(11) y
N1B C1B . 1.357(10) y
N1B C2B . 1.392(10) y
N1B C11B . 1.453(10) y
N2B C1B . 1.350(10) y
N2B C7B . 1.392(11) y
N2B C21B . 1.460(10) y
C2A C3A . 1.393(12) ?
C3A C4A . 1.365(13) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.386(15) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.385(14) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.396(11) ?
C6A H6A . 0.9300 ?
C21A C22A . 1.514(9) ?
C21A H21A . 0.9700 ?
C21A H22A . 0.9700 ?
C22A C23A . 1.367(11) ?
C22A C27A . 1.374(12) ?
C23A C24A . 1.383(10) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.348(14) ?
C24A H24A . 0.9300 ?
C25A C26A . 1.346(14) ?
C25A H25A . 0.9300 ?
C26A C27A . 1.401(12) ?
C26A H26A . 0.9300 ?
C27A H27A . 0.9300 ?
C11A C12A . 1.506(11) ?
C11A H11A . 0.9700 ?
C11A H12A . 0.9700 ?
C12A C13A . 1.367(11) ?
C12A C17A . 1.384(11) ?
C13A C14A . 1.381(13) ?
C14A C15A . 1.374(13) ?
C15A C16A . 1.328(14) ?
C16A C17A . 1.390(13) ?
C2B C3B . 1.356(13) ?
C2B C7B . 1.385(11) y
C3B C4B . 1.381(14) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.399(15) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.361(14) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.377(12) ?
C6B H6B . 0.9300 ?
C21B C22B . 1.507(10) ?
C21B H21B . 0.9700 ?
C21B H22B . 0.9700 ?
C22B C27B . 1.378(12) ?
C22B C23B . 1.380(11) ?
C23B C24B . 1.382(11) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.380(14) ?
C24B H24B . 0.9300 ?
C25B C26B . 1.359(13) ?
C25B H25B . 0.9300 ?
C26B C27B . 1.376(11) ?
C26B H26B . 0.9300 ?
C27B H27B . 0.9300 ?
C11B C12B . 1.507(11) ?
C11B H11B . 0.9700 ?
C11B H12B . 0.9700 ?
C12B C17B . 1.376(11) ?
C12B C13B . 1.404(12) ?
C13B C14B . 1.380(12) ?
C14B C15B . 1.338(14) ?
C15B C16B . 1.370(14) ?
C16B C17B . 1.381(12) ?
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
C7A N2A C1A N1A . 1.0(8) ?
C21A N2A C1A N1A . 177.7(6) ?
C7A N2A C1A Pd1A . -178.7(5) ?
C21A N2A C1A Pd1A . -1.9(9) ?
C2A N1A C1A N2A . -0.4(7) ?
C11A N1A C1A N2A . -178.0(6) ?
C2A N1A C1A Pd1A . 179.2(5) ?
C11A N1A C1A Pd1A . 1.7(10) ?
Br1A Pd1A C1A N2A 2_666 -78.4(6) ?
Br1A Pd1A C1A N2A . 101.6(6) ?
Br1A Pd1A C1A N1A 2_666 102.0(6) ?
Br1A Pd1A C1A N1A . -78.0(6) ?
C1A N1A C2A C7A . -0.3(8) ?
C11A N1A C2A C7A . 177.4(6) ?
C1A N1A C2A C3A . -178.4(8) ?
C11A N1A C2A C3A . -0.7(12) ?
C7A C2A C3A C4A . -1.6(11) ?
N1A C2A C3A C4A . 176.3(8) ?
C2A C3A C4A C5A . 0.0(13) ?
C3A C4A C5A C6A . 1.3(14) ?
C4A C5A C6A C7A . -1.0(12) ?
C3A C2A C7A N2A . 179.2(6) ?
N1A C2A C7A N2A . 0.8(7) ?
C3A C2A C7A C6A . 2.0(11) ?
N1A C2A C7A C6A . -176.3(6) ?
C1A N2A C7A C2A . -1.2(8) ?
C21A N2A C7A C2A . -177.9(6) ?
C1A N2A C7A C6A . 175.6(7) ?
C21A N2A C7A C6A . -1.1(12) ?
C5A C6A C7A C2A . -0.7(11) ?
C5A C6A C7A N2A . -177.1(7) ?
C1A N2A C21A C22A . 131.5(7) ?
C7A N2A C21A C22A . -52.2(9) ?
N2A C21A C22A C23A . -48.5(11) ?
N2A C21A C22A C27A . 131.6(9) y
C27A C22A C23A C24A . 0.0(14) ?
C21A C22A C23A C24A . -179.9(8) ?
C22A C23A C24A C25A . -1.4(15) ?
C23A C24A C25A C26A . 2.2(17) ?
C24A C25A C26A C27A . -1.7(18) ?
C23A C22A C27A C26A . 0.4(15) ?
C21A C22A C27A C26A . -179.7(9) ?
C25A C26A C27A C22A . 0.4(17) ?
C1A N1A C11A C12A . -70.9(10) ?
C2A N1A C11A C12A . 111.9(8) ?
N1A C11A C12A C13A . 142.7(8) y
N1A C11A C12A C17A . -37.1(12) ?
C17A C12A C13A F1A . -178.3(7) ?
C11A C12A C13A F1A . 1.9(13) ?
C17A C12A C13A C14A . 0.3(14) ?
C11A C12A C13A C14A . -179.5(9) ?
F1A C13A C14A F2A . -3.6(13) ?
C12A C13A C14A F2A . 177.7(9) ?
F1A C13A C14A C15A . 178.4(8) ?
C12A C13A C14A C15A . -0.2(15) ?
F2A C14A C15A C16A . -178.6(10) ?
C13A C14A C15A C16A . -0.8(15) ?
F2A C14A C15A F3A . 2.4(15) ?
C13A C14A C15A F3A . -179.7(9) ?
F3A C15A C16A F4A . -1.8(16) ?
C14A C15A C16A F4A . 179.3(9) ?
F3A C15A C16A C17A . -179.6(9) ?
C14A C15A C16A C17A . 1.6(16) ?
C13A C12A C17A F5A . 179.0(9) ?
C11A C12A C17A F5A . -1.2(14) ?
C13A C12A C17A C16A . 0.5(14) ?
C11A C12A C17A C16A . -179.7(9) ?
C15A C16A C17A F5A . 180.0(10) ?
F4A C16A C17A F5A . 2.2(14) ?
C15A C16A C17A C12A . -1.4(16) ?
F4A C16A C17A C12A . -179.2(9) ?
C7B N2B C1B N1B . -1.8(8) ?
C21B N2B C1B N1B . 176.6(7) ?
C7B N2B C1B Pd1B . 177.3(5) ?
C21B N2B C1B Pd1B . -4.3(11) ?
C2B N1B C1B N2B . 0.8(9) ?
C11B N1B C1B N2B . 173.5(7) ?
C2B N1B C1B Pd1B . -178.4(5) ?
C11B N1B C1B Pd1B . -5.7(11) ?
Br1B Pd1B C1B N2B . 73.5(7) ?
Br1B Pd1B C1B N2B 2_755 -106.5(7) ?
Br1B Pd1B C1B N1B . -107.5(7) ?
Br1B Pd1B C1B N1B 2_755 72.5(7) ?
C1B N1B C2B C3B . -177.5(9) ?
C11B N1B C2B C3B . 9.9(14) ?
C1B N1B C2B C7B . 0.6(9) ?
C11B N1B C2B C7B . -172.1(7) ?
C7B C2B C3B C4B . 3.7(14) ?
N1B C2B C3B C4B . -178.5(9) ?
C2B C3B C4B C5B . -0.6(16) ?
C3B C4B C5B C6B . -1.0(17) ?
C4B C5B C6B C7B . -0.6(15) ?
C5B C6B C7B C2B . 3.6(13) ?
C5B C6B C7B N2B . -179.0(9) ?
C3B C2B C7B C6B . -5.4(13) ?
N1B C2B C7B C6B . 176.3(7) ?
C3B C2B C7B N2B . 176.7(8) ?
N1B C2B C7B N2B . -1.6(8) ?
C1B N2B C7B C6B . -175.4(8) ?
C21B N2B C7B C6B . 6.2(13) ?
C1B N2B C7B C2B . 2.2(9) ?
C21B N2B C7B C2B . -176.2(7) ?
C1B N2B C21B C22B . 100.8(9) ?
C7B N2B C21B C22B . -81.0(10) ?
N2B C21B C22B C27B . -34.3(12) y
N2B C21B C22B C23B . 149.8(8) ?
C27B C22B C23B C24B . -0.7(14) ?
C21B C22B C23B C24B . 175.2(9) ?
C22B C23B C24B C25B . -0.1(15) ?
C23B C24B C25B C26B . 0.5(16) ?
C24B C25B C26B C27B . 0.0(16) ?
C25B C26B C27B C22B . -0.9(14) ?
C23B C22B C27B C26B . 1.2(14) ?
C21B C22B C27B C26B . -174.7(9) ?
C1B N1B C11B C12B . 89.3(9) ?
C2B N1B C11B C12B . -98.9(10) ?
N1B C11B C12B C17B . 11.1(14) ?
N1B C11B C12B C13B . -169.3(8) y
C17B C12B C13B F1B . -179.5(8) ?
C11B C12B C13B F1B . 0.9(13) ?
C17B C12B C13B C14B . 2.4(14) ?
C11B C12B C13B C14B . -177.3(9) ?
F1B C13B C14B C15B . 180.0(10) ?
C12B C13B C14B C15B . -1.9(16) ?
F1B C13B C14B F2B . 0.7(14) ?
C12B C13B C14B F2B . 178.8(9) ?
F2B C14B C15B F3B . -1.3(17) ?
C13B C14B C15B F3B . 179.4(9) ?
F2B C14B C15B C16B . -178.9(9) ?
C13B C14B C15B C16B . 1.8(17) ?
F3B C15B C16B F4B . 0.5(16) ?
C14B C15B C16B F4B . 178.2(10) ?
F3B C15B C16B C17B . 179.8(9) ?
C14B C15B C16B C17B . -2.5(17) ?
C13B C12B C17B F5B . -176.8(8) ?
C11B C12B C17B F5B . 2.8(15) ?
C13B C12B C17B C16B . -3.1(14) ?
C11B C12B C17B C16B . 176.5(10) ?
F4B C16B C17B F5B . -3.6(15) ?
C15B C16B C17B F5B . 177.1(10) ?
F4B C16B C17B C12B . -177.4(10) ?
C15B C16B C17B C12B . 3.3(16) ?
