#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/68/7016823.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_7016823
loop_
_publ_author_name
'Brenner, Eric'
'Matt, Dominique'
'Henrion, Mickaël'
'Teci, Matthieu'
'Toupet, Loïc'
_publ_section_title
;
 Calix[4]arenes with one and two N-linked imidazolium units as
 precursors of N-heterocyclic carbene complexes. Coordination chemistry
 and use in Suzuki-Miyaura cross-coupling.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9889
_journal_page_last               9898
_journal_paper_doi               10.1039/c1dt10838g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C127.5 H119 Br2 N4 O8 Pd'
_chemical_formula_weight         2101.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.156(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6895(4)
_cell_length_b                   21.7815(3)
_cell_length_c                   23.3319(4)
_cell_measurement_reflns_used    23880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.0
_cell_volume                     10587.4(3)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80046
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1356
_refine_ls_number_reflns         22899
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                11333
_reflns_number_total             22899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10838g.txt
_cod_data_source_block           eb159
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C127.50 H119 Br2 N4 O8 Pd'
_cod_database_code               7016823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.163876(10) 0.120861(10) 0.023362(10) 0.02669(6) Uani 1 1 d . . .
Br1 Br 0.162495(17) 0.232213(15) 0.027682(16) 0.04898(10) Uani 1 1 d . . .
Br2 Br 0.156753(16) 0.009167(14) 0.012701(15) 0.04181(10) Uani 1 1 d . . .
N1 N 0.05712(11) 0.09647(10) 0.08208(10) 0.0295(6) Uani 1 1 d . . .
N2 N 0.14361(11) 0.12315(10) 0.14674(10) 0.0297(6) Uani 1 1 d . . .
O1 O 0.39261(9) 0.20714(9) 0.24416(8) 0.0349(5) Uani 1 1 d . . .
O2 O 0.42243(9) 0.31920(9) 0.32923(9) 0.0408(5) Uani 1 1 d . . .
O3 O 0.52630(9) 0.18682(8) 0.36176(8) 0.0316(5) Uani 1 1 d . . .
O4 O 0.50997(8) 0.09218(8) 0.26309(8) 0.0295(5) Uani 1 1 d . . .
C1 C 0.11771(13) 0.11436(12) 0.08711(12) 0.0253(7) Uani 1 1 d . . .
C2 C 0.04548(15) 0.09390(14) 0.13741(15) 0.0413(8) Uani 1 1 d . . .
H2 H 0.0062 0.0825 0.1450 0.050 Uiso 1 1 calc R . .
C3 C 0.09955(15) 0.11044(14) 0.17816(14) 0.0398(8) Uani 1 1 d . . .
H3 H 0.1063 0.1129 0.2201 0.048 Uiso 1 1 calc R . .
C4 C 0.00789(13) 0.08879(14) 0.02499(13) 0.0381(8) Uani 1 1 d . . .
H4A H -0.0256 0.0602 0.0303 0.046 Uiso 1 1 calc R . .
H4B H 0.0276 0.0707 -0.0046 0.046 Uiso 1 1 calc R . .
C5 C -0.02301(19) 0.1503(2) 0.00168(17) 0.0832(15) Uani 1 1 d . . .
H5A H 0.0108 0.1766 -0.0065 0.100 Uiso 1 1 calc R . .
H5B H -0.0550 0.1424 -0.0371 0.100 Uiso 1 1 calc R . .
C6 C -0.0532(2) 0.1842(2) 0.0361(2) 0.1013(17) Uani 1 1 d . . .
H6A H -0.0211 0.1937 0.0744 0.122 Uiso 1 1 calc R . .
H6B H -0.0864 0.1579 0.0453 0.122 Uiso 1 1 calc R . .
C7 C -0.08481(18) 0.24403(16) 0.00992(17) 0.0729(12) Uani 1 1 d . . .
H7A H -0.1060 0.2628 0.0376 0.109 Uiso 1 1 calc R . .
H7B H -0.1167 0.2358 -0.0282 0.109 Uiso 1 1 calc R . .
H7C H -0.0521 0.2721 0.0034 0.109 Uiso 1 1 calc R . .
C8 C 0.20844(14) 0.14386(14) 0.17380(12) 0.0289(7) Uani 1 1 d . . .
C9 C 0.21847(14) 0.19848(13) 0.20487(12) 0.0307(7) Uani 1 1 d . . .
H9 H 0.1829 0.2215 0.2093 0.037 Uiso 1 1 calc R . .
C10 C 0.28025(14) 0.21989(13) 0.22966(12) 0.0305(7) Uani 1 1 d . . .
C11 C 0.33051(14) 0.18496(13) 0.22193(12) 0.0288(7) Uani 1 1 d . . .
C12 C 0.32135(13) 0.12656(13) 0.19559(11) 0.0263(7) Uani 1 1 d . . .
C13 C 0.25844(13) 0.10709(12) 0.17031(11) 0.0273(7) Uani 1 1 d . . .
H13 H 0.2503 0.0685 0.1507 0.033 Uiso 1 1 calc R . .
C14 C 0.29436(14) 0.27814(13) 0.26703(12) 0.0337(8) Uani 1 1 d . A .
H14A H 0.3216 0.3059 0.2509 0.040 Uiso 1 1 calc R . .
H14B H 0.2537 0.2998 0.2652 0.040 Uiso 1 1 calc R . .
C15 C 0.32834(14) 0.20541(14) 0.41936(13) 0.0350(8) Uani 1 1 d . . .
H15 H 0.3059 0.1813 0.4409 0.042 Uiso 1 1 calc R . .
C16 C 0.39205(14) 0.22092(13) 0.44541(13) 0.0318(7) Uani 1 1 d . A .
H16 H 0.4134 0.2062 0.4842 0.038 Uiso 1 1 calc R . .
C17 C 0.42472(14) 0.25762(13) 0.41547(13) 0.0302(7) Uani 1 1 d . . .
C18 C 0.39154(14) 0.27978(13) 0.35941(13) 0.0305(7) Uani 1 1 d . A .
C19 C 0.32848(14) 0.26209(12) 0.33120(12) 0.0286(7) Uani 1 1 d . . .
C20 C 0.29755(14) 0.22473(13) 0.36267(13) 0.0324(8) Uani 1 1 d . A .
H20 H 0.2545 0.2124 0.3447 0.039 Uiso 1 1 calc R . .
C21 C 0.49610(13) 0.26919(13) 0.44347(13) 0.0366(8) Uani 1 1 d . A .
H21A H 0.5144 0.2899 0.4142 0.044 Uiso 1 1 calc R . .
H21B H 0.5019 0.2966 0.4784 0.044 Uiso 1 1 calc R . .
C22 C 0.57756(14) 0.13491(15) 0.53904(14) 0.0410(9) Uani 1 1 d . . .
H22 H 0.5923 0.1240 0.5800 0.049 Uiso 1 1 calc R . .
C23 C 0.58380(13) 0.09375(15) 0.49588(14) 0.0359(8) Uani 1 1 d . . .
H23 H 0.6008 0.0540 0.5074 0.043 Uiso 1 1 calc R . .
C24 C 0.56541(13) 0.10986(13) 0.43593(13) 0.0294(7) Uani 1 1 d . . .
C25 C 0.54254(13) 0.16902(13) 0.42086(13) 0.0288(7) Uani 1 1 d . A .
C26 C 0.53129(13) 0.20941(14) 0.46290(13) 0.0321(7) Uani 1 1 d . . .
C27 C 0.55025(13) 0.19133(15) 0.52294(14) 0.0391(8) Uani 1 1 d . A .
H27 H 0.5441 0.2185 0.5528 0.047 Uiso 1 1 calc R . .
C28 C 0.56449(13) 0.06249(13) 0.38804(13) 0.0314(7) Uani 1 1 d . B .
H28A H 0.5856 0.0243 0.4067 0.038 Uiso 1 1 calc R . .
H28B H 0.5884 0.0782 0.3606 0.038 Uiso 1 1 calc R . .
C29 C 0.38915(14) 0.01571(13) 0.35384(13) 0.0348(8) Uani 1 1 d . . .
H29 H 0.3616 -0.0030 0.3740 0.042 Uiso 1 1 calc R . .
C30 C 0.45403(14) 0.02278(13) 0.38242(13) 0.0331(8) Uani 1 1 d . B .
H30 H 0.4705 0.0095 0.4225 0.040 Uiso 1 1 calc R . .
C31 C 0.49514(13) 0.04900(12) 0.35323(13) 0.0271(7) Uani 1 1 d . . .
C32 C 0.46986(13) 0.06596(12) 0.29383(13) 0.0266(7) Uani 1 1 d . B .
C33 C 0.40464(14) 0.06106(12) 0.26457(12) 0.0258(7) Uani 1 1 d . . .
C34 C 0.36498(14) 0.03616(13) 0.29587(13) 0.0314(7) Uani 1 1 d . B .
H34 H 0.3202 0.0331 0.2771 0.038 Uiso 1 1 calc R . .
C35 C 0.37736(13) 0.08379(12) 0.20053(12) 0.0296(7) Uani 1 1 d . B .
H35A H 0.4113 0.1055 0.1877 0.036 Uiso 1 1 calc R . .
H35B H 0.3632 0.0482 0.1737 0.036 Uiso 1 1 calc R . .
C36 C 0.41936(15) 0.23215(14) 0.19870(15) 0.0442(9) Uani 1 1 d . . .
H36A H 0.4172 0.2003 0.1680 0.053 Uiso 1 1 calc R . .
H36B H 0.4652 0.2417 0.2172 0.053 Uiso 1 1 calc R . .
C37 C 0.38654(15) 0.28902(15) 0.16859(14) 0.0401(8) Uani 1 1 d . . .
C38 C 0.33031(15) 0.28620(16) 0.12269(14) 0.0450(9) Uani 1 1 d . . .
H38 H 0.3119 0.2473 0.1096 0.054 Uiso 1 1 calc R . .
C39 C 0.30029(17) 0.33900(18) 0.09543(16) 0.0552(10) Uani 1 1 d . . .
H39 H 0.2608 0.3362 0.0650 0.066 Uiso 1 1 calc R . .
C40 C 0.32768(19) 0.39540(18) 0.11246(18) 0.0613(11) Uani 1 1 d . . .
H40 H 0.3077 0.4316 0.0932 0.074 Uiso 1 1 calc R . .
C41 C 0.38390(19) 0.39936(16) 0.15732(19) 0.0603(11) Uani 1 1 d . . .
H41 H 0.4029 0.4384 0.1688 0.072 Uiso 1 1 calc R . .
C42 C 0.41331(16) 0.34671(16) 0.18627(16) 0.0502(9) Uani 1 1 d . . .
H42 H 0.4516 0.3500 0.2181 0.060 Uiso 1 1 calc R . .
C43A C 0.4246(2) 0.38189(17) 0.34962(17) 0.0706(12) Uani 0.785(2) 1 d P A 1
H43A H 0.4562 0.4042 0.3339 0.085 Uiso 0.785(2) 1 calc PR A 1
H43B H 0.4414 0.3816 0.3937 0.085 Uiso 0.785(2) 1 calc PR A 1
C44A C 0.3646(3) 0.4175(2) 0.3340(2) 0.0592(14) Uani 0.785(2) 1 d P A 1
C45A C 0.3469(3) 0.4461(2) 0.2803(3) 0.099(2) Uani 0.785(2) 1 d P A 1
H45A H 0.3750 0.4449 0.2555 0.118 Uiso 0.785(2) 1 calc PR A 1
C46A C 0.2893(5) 0.4770(3) 0.2606(3) 0.147(4) Uani 0.785(2) 1 d P A 1
H46A H 0.2772 0.4967 0.2228 0.176 Uiso 0.785(2) 1 calc PR A 1
C47A C 0.2516(4) 0.4780(3) 0.2965(4) 0.129(3) Uani 0.785(2) 1 d P A 1
H47A H 0.2121 0.4995 0.2836 0.155 Uiso 0.785(2) 1 calc PR A 1
C48A C 0.2657(3) 0.4503(3) 0.3504(3) 0.110(3) Uani 0.785(2) 1 d P A 1
H48A H 0.2372 0.4525 0.3748 0.132 Uiso 0.785(2) 1 calc PR A 1
C49A C 0.3227(3) 0.4189(2) 0.3688(3) 0.0826(18) Uani 0.785(2) 1 d P A 1
H49A H 0.3333 0.3980 0.4059 0.099 Uiso 0.785(2) 1 calc PR A 1
C201 C 0.5595(6) 0.4770(7) 0.4918(6) 0.161(5) Uiso 0.50 1 d PD . 1
H20A H 0.5595 0.4503 0.4575 0.193 Uiso 0.50 1 calc PR . 1
H20B H 0.6035 0.4798 0.5191 0.193 Uiso 0.50 1 calc PR . 1
C202 C 0.5203(6) 0.4606(5) 0.5175(5) 0.123(4) Uiso 0.50 1 d PD . 1
H20C H 0.5469 0.4615 0.5596 0.147 Uiso 0.50 1 calc PR . 1
H20D H 0.5166 0.4164 0.5071 0.147 Uiso 0.50 1 calc PR . 1
C203 C 0.4645(6) 0.4709(6) 0.5243(5) 0.136(4) Uiso 0.50 1 d PD . 1
H20E H 0.4671 0.4654 0.5670 0.163 Uiso 0.50 1 calc PR . 1
H20F H 0.4347 0.4393 0.5017 0.163 Uiso 0.50 1 calc PR . 1
C43B C 0.4246(2) 0.38189(17) 0.34962(17) 0.0706(12) Uani 0.215(2) 1 d P A 2
H43C H 0.4541 0.4015 0.3295 0.085 Uiso 0.215(2) 1 calc PR A 2
H43D H 0.3815 0.3975 0.3282 0.085 Uiso 0.215(2) 1 calc PR A 2
C44B C 0.43653(14) 0.41005(13) 0.39804(13) 0.121 Uiso 0.215(2) 1 d PR A 2
C45B C 0.39786(14) 0.41121(13) 0.43657(13) 0.142 Uiso 0.215(2) 1 d PR A 2
H45B H 0.3529 0.4047 0.4215 0.170 Uiso 0.215(2) 1 calc PR A 2
C46B C 0.42493(14) 0.42184(13) 0.49711(13) 0.040 Uiso 0.215(2) 1 d PR A 2
H46B H 0.3985 0.4226 0.5234 0.048 Uiso 0.215(2) 1 calc PR A 2
C47B C 0.49068(14) 0.43130(13) 0.51912(13) 0.074 Uiso 0.215(2) 1 d PR A 2
H47B H 0.5092 0.4386 0.5605 0.088 Uiso 0.215(2) 1 calc PR A 2
C48B C 0.52935(14) 0.43014(13) 0.48059(13) 0.108 Uiso 0.215(2) 1 d PR A 2
H48B H 0.5743 0.4366 0.4956 0.130 Uiso 0.215(2) 1 calc PR A 2
C49B C 0.50228(14) 0.41951(13) 0.42005(13) 0.082 Uiso 0.215(2) 1 d PR A 2
H49B H 0.5287 0.4187 0.3937 0.099 Uiso 0.215(2) 1 calc PR A 2
C50 C 0.58158(14) 0.20187(13) 0.34090(13) 0.0375(8) Uani 1 1 d . . .
H50A H 0.5682 0.2030 0.2967 0.045 Uiso 1 1 calc R . .
H50B H 0.6142 0.1691 0.3535 0.045 Uiso 1 1 calc R . .
C51 C 0.61118(14) 0.26195(13) 0.36401(13) 0.0314(7) Uani 1 1 d . . .
C52 C 0.59530(15) 0.31430(14) 0.32975(14) 0.0438(9) Uani 1 1 d . . .
H52 H 0.5664 0.3117 0.2909 0.053 Uiso 1 1 calc R . .
C53 C 0.62087(17) 0.36981(15) 0.35126(16) 0.0547(10) Uani 1 1 d . . .
H53 H 0.6105 0.4053 0.3268 0.066 Uiso 1 1 calc R . .
C54 C 0.66191(16) 0.37470(16) 0.40846(16) 0.0492(9) Uani 1 1 d . . .
H54 H 0.6789 0.4135 0.4235 0.059 Uiso 1 1 calc R . .
C55 C 0.67787(14) 0.32310(16) 0.44321(14) 0.0433(8) Uani 1 1 d . . .
H55 H 0.7057 0.3259 0.4825 0.052 Uiso 1 1 calc R . .
C56 C 0.65303(13) 0.26718(15) 0.42041(14) 0.0365(8) Uani 1 1 d . . .
H56 H 0.6650 0.2313 0.4441 0.044 Uiso 1 1 calc R . .
C57A C 0.53457(15) 0.04842(14) 0.22890(14) 0.0419(9) Uani 0.478(6) 1 d P B 1
H57A H 0.4987 0.0274 0.1998 0.050 Uiso 0.478(6) 1 calc PR B 1
H57B H 0.5608 0.0171 0.2556 0.050 Uiso 0.478(6) 1 calc PR B 1
C58A C 0.5737(5) 0.0816(4) 0.1978(4) 0.039(3) Uiso 0.478(6) 1 d P B 1
C59A C 0.5466(5) 0.1254(5) 0.1535(5) 0.072(3) Uani 0.478(6) 1 d P B 1
H59A H 0.5014 0.1308 0.1410 0.087 Uiso 0.478(6) 1 calc PR B 1
C60A C 0.5855(10) 0.1611(8) 0.1274(12) 0.085(7) Uani 0.478(6) 1 d P B 1
H60A H 0.5666 0.1917 0.0989 0.102 Uiso 0.478(6) 1 calc PR B 1
C61A C 0.6482(13) 0.1523(12) 0.1423(12) 0.073(5) Uani 0.478(6) 1 d P B 1
H61A H 0.6741 0.1773 0.1249 0.087 Uiso 0.478(6) 1 calc PR B 1
C62A C 0.6777(5) 0.1055(5) 0.1844(4) 0.072(3) Uani 0.478(6) 1 d P B 1
H62A H 0.7222 0.0965 0.1931 0.086 Uiso 0.478(6) 1 calc PR B 1
C63A C 0.6371(4) 0.0735(5) 0.2124(4) 0.059(3) Uani 0.478(6) 1 d P B 1
H63A H 0.6560 0.0449 0.2430 0.071 Uiso 0.478(6) 1 calc PR B 1
C57B C 0.53457(15) 0.04842(14) 0.22890(14) 0.0419(9) Uani 0.522(6) 1 d P B 2
H57C H 0.5720 0.0267 0.2551 0.050 Uiso 0.522(6) 1 calc PR B 2
H57D H 0.5012 0.0176 0.2110 0.050 Uiso 0.522(6) 1 calc PR B 2
C58B C 0.5544(4) 0.0826(3) 0.1800(4) 0.027(2) Uiso 0.522(6) 1 d P B 2
C59B C 0.5133(3) 0.0814(3) 0.1237(3) 0.048(2) Uani 0.522(6) 1 d P B 2
H59B H 0.4754 0.0572 0.1153 0.057 Uiso 0.522(6) 1 calc PR B 2
C60B C 0.5270(4) 0.1154(4) 0.0791(3) 0.064(3) Uani 0.522(6) 1 d P B 2
H60B H 0.4979 0.1154 0.0402 0.077 Uiso 0.522(6) 1 calc PR B 2
C61B C 0.5816(7) 0.1486(5) 0.0901(5) 0.077(4) Uani 0.522(6) 1 d P B 2
H61B H 0.5903 0.1732 0.0597 0.092 Uiso 0.522(6) 1 calc PR B 2
C62B C 0.6250(14) 0.1465(13) 0.1468(13) 0.088(9) Uani 0.522(6) 1 d P B 2
H62B H 0.6652 0.1667 0.1538 0.105 Uiso 0.522(6) 1 calc PR B 2
C63B C 0.6106(4) 0.1161(4) 0.1919(3) 0.054(2) Uani 0.522(6) 1 d P B 2
H63B H 0.6387 0.1178 0.2312 0.065 Uiso 0.522(6) 1 calc PR B 2
N71 N 0.27980(11) 0.12301(12) -0.02515(10) 0.0383(7) Uani 1 1 d . . .
N72 N 0.19560(11) 0.14758(12) -0.09431(11) 0.0361(6) Uani 1 1 d . . .
O71 O -0.05773(9) 0.20500(9) -0.21172(9) 0.0352(5) Uani 1 1 d . C .
O72 O -0.09119(9) 0.31370(8) -0.30410(8) 0.0329(5) Uani 1 1 d . C .
O73 O -0.19594(9) 0.18308(9) -0.32455(8) 0.0365(5) Uani 1 1 d . C .
O74 O -0.16818(9) 0.09470(9) -0.21423(9) 0.0347(5) Uani 1 1 d . C .
C71 C 0.21552(13) 0.12840(13) -0.03641(12) 0.0313(7) Uani 1 1 d . C .
C72 C 0.29981(16) 0.13916(16) -0.07471(15) 0.0522(10) Uani 1 1 d . C .
H72 H 0.3427 0.1393 -0.0775 0.063 Uiso 1 1 calc R . .
C73 C 0.24745(16) 0.15436(16) -0.11753(15) 0.0515(10) Uani 1 1 d . C .
H73 H 0.2459 0.1674 -0.1568 0.062 Uiso 1 1 calc R . .
C74A C 0.32228(14) 0.10114(18) 0.03203(13) 0.0484(10) Uani 0.468(9) 1 d P C 1
H74A H 0.3379 0.1371 0.0579 0.058 Uiso 0.468(9) 1 calc PR C 1
H74B H 0.2967 0.0755 0.0520 0.058 Uiso 0.468(9) 1 calc PR C 1
C75A C 0.3770(5) 0.0661(5) 0.0273(4) 0.066(4) Uani 0.468(9) 1 d P C 1
H75A H 0.4061 0.0937 0.0134 0.079 Uiso 0.468(9) 1 calc PR C 1
H75B H 0.4005 0.0513 0.0675 0.079 Uiso 0.468(9) 1 calc PR C 1
C76A C 0.3623(9) 0.0157(6) -0.0112(7) 0.085(5) Uani 0.468(9) 1 d PD C 1
H76A H 0.3955 0.0186 -0.0328 0.102 Uiso 0.468(9) 1 calc PR C 1
H76B H 0.3222 0.0293 -0.0404 0.102 Uiso 0.468(9) 1 calc PR C 1
C77A C 0.3525(9) -0.0510(5) -0.0097(9) 0.174(9) Uani 0.468(9) 1 d PD C 1
H77A H 0.3443 -0.0678 -0.0501 0.262 Uiso 0.468(9) 1 calc PR C 1
H77B H 0.3156 -0.0595 0.0057 0.262 Uiso 0.468(9) 1 calc PR C 1
H77C H 0.3910 -0.0702 0.0164 0.262 Uiso 0.468(9) 1 calc PR C 1
C74B C 0.32228(14) 0.10114(18) 0.03203(13) 0.0484(10) Uani 0.532(9) 1 d P C 2
H74C H 0.3046 0.1139 0.0650 0.058 Uiso 0.532(9) 1 calc PR C 2
H74D H 0.3652 0.1200 0.0388 0.058 Uiso 0.532(9) 1 calc PR C 2
C76B C 0.3297(5) -0.0143(6) -0.0136(8) 0.167(9) Uani 0.532(9) 1 d PD C 2
H76C H 0.2958 -0.0053 -0.0509 0.200 Uiso 0.532(9) 1 calc PR C 2
H76D H 0.3242 -0.0567 -0.0007 0.200 Uiso 0.532(9) 1 calc PR C 2
C75B C 0.3287(4) 0.0290(4) 0.0319(3) 0.063(3) Uani 0.532(9) 1 d P C 2
H75C H 0.3688 0.0206 0.0636 0.076 Uiso 0.532(9) 1 calc PR C 2
H75D H 0.2935 0.0144 0.0479 0.076 Uiso 0.532(9) 1 calc PR C 2
C77B C 0.3949(7) -0.0049(8) -0.0213(7) 0.155(7) Uani 0.532(9) 1 d PD C 2
H77D H 0.4012 -0.0331 -0.0519 0.233 Uiso 0.532(9) 1 calc PR C 2
H77E H 0.4273 -0.0130 0.0166 0.233 Uiso 0.532(9) 1 calc PR C 2
H77F H 0.3990 0.0375 -0.0336 0.233 Uiso 0.532(9) 1 calc PR C 2
C78 C 0.13031(14) 0.16080(14) -0.12614(12) 0.0338(8) Uani 1 1 d . C .
C79 C 0.11657(14) 0.21101(14) -0.16424(12) 0.0346(8) Uani 1 1 d . . .
H79 H 0.1506 0.2354 -0.1702 0.041 Uiso 1 1 calc R C .
C80 C 0.05365(14) 0.22581(13) -0.19354(12) 0.0318(7) Uani 1 1 d . C .
C81 C 0.00529(14) 0.18964(13) -0.18320(12) 0.0299(7) Uani 1 1 d . . .
C82 C 0.01826(14) 0.13578(13) -0.14953(12) 0.0304(7) Uani 1 1 d . C .
C83 C 0.08198(14) 0.12222(13) -0.12046(12) 0.0314(7) Uani 1 1 d . . .
H83 H 0.0922 0.0863 -0.0966 0.038 Uiso 1 1 calc R C .
C84 C 0.03694(14) 0.27823(13) -0.23780(12) 0.0346(8) Uani 1 1 d . . .
H84A H 0.0766 0.3004 -0.2384 0.042 Uiso 1 1 calc R C .
H84B H 0.0082 0.3074 -0.2252 0.042 Uiso 1 1 calc R . .
C85 C 0.00317(14) 0.18542(14) -0.38046(13) 0.0365(8) Uani 1 1 d . C .
H85 H 0.0250 0.1567 -0.3984 0.044 Uiso 1 1 calc R . .
C86 C -0.05981(14) 0.20046(13) -0.40798(12) 0.0314(7) Uani 1 1 d . . .
H86 H -0.0812 0.1812 -0.4446 0.038 Uiso 1 1 calc R . .
C87 C -0.09250(13) 0.24280(13) -0.38358(12) 0.0270(7) Uani 1 1 d . C .
C88 C -0.05949(14) 0.27070(13) -0.33021(12) 0.0282(7) Uani 1 1 d . . .
C89 C 0.00381(14) 0.25450(13) -0.30025(12) 0.0296(7) Uani 1 1 d . C .
C90 C 0.03437(14) 0.21220(14) -0.32682(13) 0.0358(8) Uani 1 1 d . . .
H90 H 0.0777 0.2014 -0.3078 0.043 Uiso 1 1 calc R C .
C91 C -0.16350(13) 0.25503(13) -0.41290(12) 0.0304(7) Uani 1 1 d . . .
H91A H -0.1817 0.2792 -0.3855 0.036 Uiso 1 1 calc R C .
H91B H -0.1686 0.2792 -0.4499 0.036 Uiso 1 1 calc R . .
C92 C -0.24116(15) 0.11193(16) -0.49557(14) 0.0472(9) Uani 1 1 d . C .
H92 H -0.2557 0.0969 -0.5353 0.057 Uiso 1 1 calc R . .
C93 C -0.24498(14) 0.07533(15) -0.44835(15) 0.0441(9) Uani 1 1 d . . .
H93 H -0.2597 0.0343 -0.4559 0.053 Uiso 1 1 calc R . .
C94 C -0.22774(13) 0.09715(14) -0.38998(14) 0.0346(8) Uani 1 1 d . C .
C95 C -0.20883(13) 0.15871(14) -0.38152(13) 0.0317(8) Uani 1 1 d . . .
C96 C -0.19897(13) 0.19486(13) -0.42755(13) 0.0306(7) Uani 1 1 d . C .
C97 C -0.21636(13) 0.17008(15) -0.48498(13) 0.0387(8) Uani 1 1 d . . .
H97 H -0.2109 0.1939 -0.5173 0.046 Uiso 1 1 calc R C .
C98 C -0.22087(14) 0.05602(13) -0.33641(13) 0.0380(8) Uani 1 1 d . . .
H98A H -0.2392 0.0151 -0.3497 0.046 Uiso 1 1 calc R C .
H98B H -0.2450 0.0738 -0.3100 0.046 Uiso 1 1 calc R . .
C99 C -0.04266(16) 0.02338(14) -0.30251(15) 0.0457(9) Uani 1 1 d . C .
H99 H -0.0139 0.0077 -0.3231 0.055 Uiso 1 1 calc R . .
C100 C -0.10797(16) 0.02807(14) -0.33115(14) 0.0416(9) Uani 1 1 d . . .
H100 H -0.1234 0.0163 -0.3719 0.050 Uiso 1 1 calc R C .
C101 C -0.15068(15) 0.04924(13) -0.30205(14) 0.0334(8) Uani 1 1 d . C .
C102 C -0.12699(14) 0.06796(12) -0.24304(14) 0.0313(7) Uani 1 1 d . . .
C103 C -0.06134(14) 0.06463(13) -0.21335(13) 0.0314(7) Uani 1 1 d . C .
C104 C -0.02042(15) 0.04180(13) -0.24379(15) 0.0388(8) Uani 1 1 d . . .
H104 H 0.0241 0.0386 -0.2240 0.047 Uiso 1 1 calc R C .
C105 C -0.03454(14) 0.09003(13) -0.15069(13) 0.0346(8) Uani 1 1 d . . .
H10A H -0.0692 0.1103 -0.1377 0.041 Uiso 1 1 calc R C .
H10B H -0.0173 0.0560 -0.1227 0.041 Uiso 1 1 calc R . .
C106 C -0.09205(15) 0.23200(14) -0.17361(15) 0.0453(9) Uani 1 1 d . . .
H10C H -0.0890 0.2042 -0.1394 0.054 Uiso 1 1 calc R C .
H10D H -0.1380 0.2352 -0.1961 0.054 Uiso 1 1 calc R . .
C107 C -0.06846(16) 0.29473(15) -0.14998(14) 0.0409(8) Uani 1 1 d . C .
C108 C -0.01430(18) 0.30116(17) -0.10211(15) 0.0557(10) Uani 1 1 d . . .
H108 H 0.0083 0.2658 -0.0837 0.067 Uiso 1 1 calc R C .
C109 C 0.0070(2) 0.3589(2) -0.08103(17) 0.0748(13) Uani 1 1 d . C .
H109 H 0.0444 0.3630 -0.0484 0.090 Uiso 1 1 calc R . .
C110 C -0.0254(2) 0.4103(2) -0.1069(2) 0.0749(13) Uani 1 1 d . . .
H110 H -0.0103 0.4498 -0.0921 0.090 Uiso 1 1 calc R C .
C111 C -0.0791(2) 0.40511(17) -0.15358(18) 0.0594(11) Uani 1 1 d . C .
H111 H -0.1020 0.4407 -0.1712 0.071 Uiso 1 1 calc R . .
C112 C -0.10009(16) 0.34718(15) -0.17524(15) 0.0431(9) Uani 1 1 d . . .
H112 H -0.1372 0.3436 -0.2083 0.052 Uiso 1 1 calc R C .
C113 C -0.07489(15) 0.37655(13) -0.31379(13) 0.0388(8) Uani 1 1 d . . .
H11A H -0.0276 0.3804 -0.3041 0.047 Uiso 1 1 calc R C .
H11B H -0.0898 0.4037 -0.2864 0.047 Uiso 1 1 calc R . .
C114 C -0.10405(15) 0.39729(12) -0.37646(13) 0.0310(7) Uani 1 1 d . C .
C115 C -0.06917(15) 0.39644(13) -0.41757(14) 0.0378(8) Uani 1 1 d . . .
H115 H -0.0253 0.3845 -0.4052 0.045 Uiso 1 1 calc R C .
C116 C -0.09644(18) 0.41254(14) -0.47612(15) 0.0484(9) Uani 1 1 d . C .
H116 H -0.0716 0.4115 -0.5038 0.058 Uiso 1 1 calc R . .
C117 C -0.15975(19) 0.43010(14) -0.49449(15) 0.0491(10) Uani 1 1 d . . .
H117 H -0.1788 0.4409 -0.5350 0.059 Uiso 1 1 calc R C .
C118 C -0.19561(16) 0.43205(14) -0.45401(16) 0.0461(9) Uani 1 1 d . C .
H118 H -0.2392 0.4447 -0.4665 0.055 Uiso 1 1 calc R . .
C119 C -0.16774(15) 0.41552(13) -0.39517(14) 0.0371(8) Uani 1 1 d . . .
H119 H -0.1925 0.4167 -0.3674 0.045 Uiso 1 1 calc R C .
C120 C -0.25426(16) 0.19588(16) -0.30695(15) 0.0510(9) Uani 1 1 d . . .
H12A H -0.2448 0.1918 -0.2631 0.061 Uiso 1 1 calc R C .
H12B H -0.2874 0.1651 -0.3255 0.061 Uiso 1 1 calc R . .
C121 C -0.28011(15) 0.25856(16) -0.32503(15) 0.0401(8) Uani 1 1 d . C .
C122 C -0.26939(16) 0.30430(17) -0.28325(16) 0.0560(10) Uani 1 1 d . . .
H122 H -0.2462 0.2952 -0.2433 0.067 Uiso 1 1 calc R C .
C123 C -0.29151(18) 0.36371(19) -0.2977(2) 0.0718(13) Uani 1 1 d . C .
H123 H -0.2828 0.3948 -0.2680 0.086 Uiso 1 1 calc R . .
C124 C -0.32619(18) 0.37728(19) -0.3554(2) 0.0671(11) Uani 1 1 d . . .
H124 H -0.3417 0.4177 -0.3658 0.081 Uiso 1 1 calc R C .
C125 C -0.33813(16) 0.3308(2) -0.39816(18) 0.0652(12) Uani 1 1 d . C .
H125 H -0.3615 0.3398 -0.4381 0.078 Uiso 1 1 calc R . .
C126 C -0.31602(15) 0.27116(18) -0.38277(15) 0.0491(10) Uani 1 1 d . . .
H126 H -0.3256 0.2394 -0.4118 0.059 Uiso 1 1 calc R C .
C127 C -0.19454(15) 0.05273(14) -0.17967(14) 0.0397(8) Uani 1 1 d . . .
H12C H -0.1596 0.0339 -0.1479 0.048 Uiso 1 1 calc R C .
H12D H -0.2183 0.0195 -0.2056 0.048 Uiso 1 1 calc R . .
C128 C -0.23904(15) 0.08780(14) -0.15253(13) 0.0351(8) Uani 1 1 d . C .
C129 C -0.21490(17) 0.12798(15) -0.10563(15) 0.0482(9) Uani 1 1 d . . .
H129 H -0.1698 0.1333 -0.0911 0.058 Uiso 1 1 calc R C .
C130 C -0.2544(2) 0.16039(17) -0.07951(16) 0.0568(10) Uani 1 1 d . C .
H130 H -0.2367 0.1883 -0.0479 0.068 Uiso 1 1 calc R . .
C131 C -0.3190(2) 0.15208(17) -0.09936(17) 0.0621(11) Uani 1 1 d . . .
H131 H -0.3466 0.1736 -0.0810 0.075 Uiso 1 1 calc R C .
C132 C -0.34463(17) 0.11248(17) -0.14614(18) 0.0589(11) Uani 1 1 d . C .
H132 H -0.3898 0.1067 -0.1599 0.071 Uiso 1 1 calc R . .
C133 C -0.30478(17) 0.08124(15) -0.17301(15) 0.0478(9) Uani 1 1 d . . .
H133 H -0.3228 0.0550 -0.2059 0.057 Uiso 1 1 calc R C .
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
C1 Pd1 C71 176.30(11) . .
C1 Pd1 Br1 91.44(8) . .
C71 Pd1 Br1 87.89(8) . .
C1 Pd1 Br2 88.56(8) . .
C71 Pd1 Br2 92.41(8) . .
Br1 Pd1 Br2 175.270(15) . .
C1 N1 C2 111.0(2) . .
C1 N1 C4 124.0(2) . .
C2 N1 C4 124.5(3) . .
C1 N2 C3 111.3(2) . .
C1 N2 C8 124.4(2) . .
C3 N2 C8 124.2(2) . .
C11 O1 C36 113.7(2) . .
C18 O2 C43A 113.1(2) . .
C25 O3 C50 113.2(2) . .
C32 O4 C57A 113.3(2) . .
N1 C1 N2 104.2(2) . .
N1 C1 Pd1 129.1(2) . .
N2 C1 Pd1 126.6(2) . .
C3 C2 N1 107.5(3) . .
C3 C2 H2 126.2 . .
N1 C2 H2 126.2 . .
C2 C3 N2 106.0(3) . .
C2 C3 H3 127.0 . .
N2 C3 H3 127.0 . .
N1 C4 C5 111.1(3) . .
N1 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
N1 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C6 C5 C4 119.5(4) . .
C6 C5 H5A 107.4 . .
C4 C5 H5A 107.4 . .
C6 C5 H5B 107.4 . .
C4 C5 H5B 107.4 . .
H5A C5 H5B 107.0 . .
C5 C6 C7 117.2(4) . .
C5 C6 H6A 108.0 . .
C7 C6 H6A 108.0 . .
C5 C6 H6B 108.0 . .
C7 C6 H6B 108.0 . .
H6A C6 H6B 107.2 . .
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 . .
C13 C8 C9 121.6(3) . .
C13 C8 N2 118.9(3) . .
C9 C8 N2 119.4(3) . .
C8 C9 C10 120.2(3) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 117.8(3) . .
C11 C10 C14 119.6(3) . .
C9 C10 C14 122.5(3) . .
C10 C11 O1 118.6(3) . .
C10 C11 C12 122.4(3) . .
O1 C11 C12 118.9(3) . .
C13 C12 C11 117.6(3) . .
C13 C12 C35 121.1(3) . .
C11 C12 C35 120.9(2) . .
C8 C13 C12 119.7(3) . .
C8 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C19 C14 C10 109.8(2) . .
C19 C14 H14A 109.7 . .
C10 C14 H14A 109.7 . .
C19 C14 H14B 109.7 . .
C10 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C20 C15 C16 120.4(3) . .
C20 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.5(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 118.2(3) . .
C16 C17 C21 118.8(3) . .
C18 C17 C21 122.9(3) . .
O2 C18 C17 119.5(3) . .
O2 C18 C19 118.5(3) . .
C17 C18 C19 122.0(3) . .
C20 C19 C18 117.8(3) . .
C20 C19 C14 118.9(3) . .
C18 C19 C14 123.2(3) . .
C15 C20 C19 120.8(3) . .
C15 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C26 C21 C17 110.7(2) . .
C26 C21 H21A 109.5 . .
C17 C21 H21A 109.5 . .
C26 C21 H21B 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C27 C22 C23 120.3(3) . .
C27 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 120.7(3) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C25 118.1(3) . .
C23 C24 C28 120.7(3) . .
C25 C24 C28 120.9(3) . .
O3 C25 C26 118.8(3) . .
O3 C25 C24 119.1(3) . .
C26 C25 C24 121.9(3) . .
C25 C26 C27 117.9(3) . .
C25 C26 C21 120.4(3) . .
C27 C26 C21 121.6(3) . .
C22 C27 C26 120.7(3) . .
C22 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C24 C28 C31 109.4(2) . .
C24 C28 H28A 109.8 . .
C31 C28 H28A 109.8 . .
C24 C28 H28B 109.8 . .
C31 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
C34 C29 C30 119.5(3) . .
C34 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C31 C30 C29 120.9(3) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C32 118.0(3) . .
C30 C31 C28 119.4(3) . .
C32 C31 C28 122.4(3) . .
C31 C32 C33 122.2(3) . .
C31 C32 O4 119.5(2) . .
C33 C32 O4 118.2(2) . .
C34 C33 C32 117.8(3) . .
C34 C33 C35 120.9(3) . .
C32 C33 C35 121.2(3) . .
C33 C34 C29 121.4(3) . .
C33 C34 H34 119.3 . .
C29 C34 H34 119.3 . .
C12 C35 C33 111.0(2) . .
C12 C35 H35A 109.4 . .
C33 C35 H35A 109.4 . .
C12 C35 H35B 109.4 . .
C33 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
O1 C36 C37 114.7(3) . .
O1 C36 H36A 108.6 . .
C37 C36 H36A 108.6 . .
O1 C36 H36B 108.6 . .
C37 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C38 C37 C42 118.2(3) . .
C38 C37 C36 121.8(3) . .
C42 C37 C36 120.0(3) . .
C37 C38 C39 121.3(3) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C40 C39 C38 119.9(3) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 119.9(3) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C40 C41 C42 120.6(3) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C41 C42 C37 120.0(3) . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
O2 C43A C44A 118.1(3) . .
O2 C43A H43A 107.8 . .
C44A C43A H43A 107.8 . .
O2 C43A H43B 107.8 . .
C44A C43A H43B 107.8 . .
H43A C43A H43B 107.1 . .
C45A C44A C49A 118.1(6) . .
C45A C44A C43A 118.3(5) . .
C49A C44A C43A 123.4(5) . .
C44A C45A C46A 121.9(7) . .
C44A C45A H45A 119.1 . .
C46A C45A H45A 119.1 . .
C47A C46A C45A 117.3(7) . .
C47A C46A H46A 121.3 . .
C45A C46A H46A 121.3 . .
C46A C47A C48A 124.2(8) . .
C46A C47A H47A 117.9 . .
C48A C47A H47A 117.9 . .
C47A C48A C49A 117.7(7) . .
C47A C48A H48A 121.2 . .
C49A C48A H48A 121.2 . .
C44A C49A C48A 120.8(5) . .
C44A C49A H49A 119.6 . .
C48A C49A H49A 119.6 . .
C202 C201 C203 97.1(12) . 3_666
C202 C201 H20A 112.3 . .
C203 C201 H20A 112.3 3_666 .
C202 C201 H20B 112.3 . .
C203 C201 H20B 112.3 3_666 .
H20A C201 H20B 109.9 . .
C201 C202 C203 144.8(13) . .
C201 C202 C203 42.3(8) . 3_666
C203 C202 C203 103.5(10) . 3_666
C201 C202 H20C 100.7 . .
C203 C202 H20C 100.7 . .
C203 C202 H20C 111.3 3_666 .
C201 C202 H20D 100.7 . .
C203 C202 H20D 100.7 . .
C203 C202 H20D 131.7 3_666 .
H20C C202 H20D 104.4 . .
C202 C203 C201 116.5(13) . 3_666
C202 C203 C202 76.5(10) . 3_666
C201 C203 C202 40.6(7) 3_666 3_666
C202 C203 H20E 108.2 . .
C201 C203 H20E 108.2 3_666 .
C202 C203 H20E 130.9 3_666 .
C202 C203 H20F 108.2 . .
C201 C203 H20F 108.2 3_666 .
C202 C203 H20F 117.6 3_666 .
H20E C203 H20F 107.3 . .
C45B C44B C49B 120.0 . .
C46B C45B C44B 120.0 . .
C46B C45B H45B 120.0 . .
C44B C45B H45B 120.0 . .
C45B C46B C47B 120.0 . .
C45B C46B H46B 120.0 . .
C47B C46B H46B 120.0 . .
C46B C47B C48B 120.0 . .
C46B C47B H47B 120.0 . .
C48B C47B H47B 120.0 . .
C47B C48B C49B 120.0 . .
C47B C48B H48B 120.0 . .
C49B C48B H48B 120.0 . .
C48B C49B C44B 120.0 . .
C48B C49B H49B 120.0 . .
C44B C49B H49B 120.0 . .
O3 C50 C51 112.9(2) . .
O3 C50 H50A 109.0 . .
C51 C50 H50A 109.0 . .
O3 C50 H50B 109.0 . .
C51 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
C52 C51 C56 118.4(3) . .
C52 C51 C50 120.2(3) . .
C56 C51 C50 121.3(3) . .
C53 C52 C51 120.5(3) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C52 C53 C54 120.5(3) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C55 C54 C53 119.6(3) . .
C55 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
C54 C55 C56 119.2(3) . .
C54 C55 H55 120.4 . .
C56 C55 H55 120.4 . .
C55 C56 C51 121.6(3) . .
C55 C56 H56 119.2 . .
C51 C56 H56 119.2 . .
O4 C57A C58A 107.8(4) . .
O4 C57A H57A 110.1 . .
C58A C57A H57A 110.1 . .
O4 C57A H57B 110.1 . .
C58A C57A H57B 110.1 . .
H57A C57A H57B 108.5 . .
C59A C58A C63A 118.0(10) . .
C59A C58A C57A 121.3(8) . .
C63A C58A C57A 120.6(8) . .
C58A C59A C60A 120.9(12) . .
C58A C59A H59A 119.5 . .
C60A C59A H59A 119.5 . .
C61A C60A C59A 120.3(17) . .
C61A C60A H60A 119.9 . .
C59A C60A H60A 119.9 . .
C62A C61A C60A 120.8(15) . .
C62A C61A H61A 119.6 . .
C60A C61A H61A 119.6 . .
C61A C62A C63A 116.8(11) . .
C61A C62A H62A 121.6 . .
C63A C62A H62A 121.6 . .
C58A C63A C62A 123.0(10) . .
C58A C63A H63A 118.5 . .
C62A C63A H63A 118.5 . .
C63B C58B C59B 120.4(8) . .
C60B C59B C58B 119.8(7) . .
C60B C59B H59B 120.1 . .
C58B C59B H59B 120.1 . .
C61B C60B C59B 120.5(8) . .
C61B C60B H60B 119.8 . .
C59B C60B H60B 119.8 . .
C60B C61B C62B 119.2(11) . .
C60B C61B H61B 120.4 . .
C62B C61B H61B 120.4 . .
C61B C62B C63B 120.9(16) . .
C61B C62B H62B 119.5 . .
C63B C62B H62B 119.6 . .
C58B C63B C62B 118.9(13) . .
C58B C63B H63B 120.6 . .
C62B C63B H63B 120.5 . .
C71 N71 C72 111.2(2) . .
C71 N71 C74A 123.8(2) . .
C72 N71 C74A 125.0(3) . .
C71 N72 C73 110.6(2) . .
C71 N72 C78 124.7(3) . .
C73 N72 C78 124.6(3) . .
C81 O71 C106 114.5(2) . .
C88 O72 C113 113.2(2) . .
C95 O73 C120 112.5(2) . .
C102 O74 C127 114.5(2) . .
N71 C71 N72 104.2(2) . .
N71 C71 Pd1 126.8(2) . .
N72 C71 Pd1 128.6(2) . .
C73 C72 N71 106.8(3) . .
C73 C72 H72 126.6 . .
N71 C72 H72 126.6 . .
C72 C73 N72 107.2(3) . .
C72 C73 H73 126.4 . .
N72 C73 H73 126.4 . .
C75A C74A N71 115.0(4) . .
C75A C74A H74A 108.5 . .
N71 C74A H74A 108.5 . .
C75A C74A H74B 108.5 . .
N71 C74A H74B 108.5 . .
H74A C74A H74B 107.5 . .
C76A C75A C74A 114.8(10) . .
C76A C75A H75A 108.6 . .
C74A C75A H75A 108.6 . .
C76A C75A H75B 108.6 . .
C74A C75A H75B 108.6 . .
H75A C75A H75B 107.5 . .
C75A C76A C77A 140.3(15) . .
C75A C76A H76A 102.0 . .
C77A C76A H76A 102.0 . .
C75A C76A H76B 102.0 . .
C77A C76A H76B 102.0 . .
H76A C76A H76B 104.7 . .
C76A C77A H77A 109.5 . .
C76A C77A H77B 109.5 . .
H77A C77A H77B 109.5 . .
C76A C77A H77C 109.5 . .
H77A C77A H77C 109.5 . .
H77B C77A H77C 109.5 . .
C75B C76B C77B 102.2(12) . .
C75B C76B H76C 111.3 . .
C77B C76B H76C 111.3 . .
C75B C76B H76D 111.3 . .
C77B C76B H76D 111.3 . .
H76C C76B H76D 109.2 . .
C76B C75B H75C 104.0 . .
C76B C75B H75D 104.0 . .
H75C C75B H75D 105.5 . .
C76B C77B H77D 109.5 . .
C76B C77B H77E 109.5 . .
H77D C77B H77E 109.5 . .
C76B C77B H77F 109.5 . .
H77D C77B H77F 109.5 . .
H77E C77B H77F 109.5 . .
C83 C78 C79 120.5(3) . .
C83 C78 N72 119.7(3) . .
C79 C78 N72 119.7(3) . .
C80 C79 C78 120.4(3) . .
C80 C79 H79 119.8 . .
C78 C79 H79 119.8 . .
C79 C80 C81 118.2(3) . .
C79 C80 C84 121.9(3) . .
C81 C80 C84 119.9(3) . .
O71 C81 C80 118.2(3) . .
O71 C81 C82 119.4(3) . .
C80 C81 C82 122.1(3) . .
C83 C82 C81 118.0(3) . .
C83 C82 C105 120.9(3) . .
C81 C82 C105 120.7(3) . .
C78 C83 C82 120.2(3) . .
C78 C83 H83 119.9 . .
C82 C83 H83 119.9 . .
C80 C84 C89 110.8(2) . .
C80 C84 H84A 109.5 . .
C89 C84 H84A 109.5 . .
C80 C84 H84B 109.5 . .
C89 C84 H84B 109.5 . .
H84A C84 H84B 108.1 . .
C86 C85 C90 119.7(3) . .
C86 C85 H85 120.1 . .
C90 C85 H85 120.1 . .
C85 C86 C87 121.6(3) . .
C85 C86 H86 119.2 . .
C87 C86 H86 119.2 . .
C86 C87 C88 117.8(3) . .
C86 C87 C91 120.2(3) . .
C88 C87 C91 121.9(3) . .
C87 C88 O72 119.3(3) . .
C87 C88 C89 121.7(3) . .
O72 C88 C89 118.9(3) . .
C90 C89 C88 118.1(3) . .
C90 C89 C84 119.9(3) . .
C88 C89 C84 121.8(3) . .
C85 C90 C89 121.1(3) . .
C85 C90 H90 119.5 . .
C89 C90 H90 119.5 . .
C96 C91 C87 109.7(2) . .
C96 C91 H91A 109.7 . .
C87 C91 H91A 109.7 . .
C96 C91 H91B 109.7 . .
C87 C91 H91B 109.7 . .
H91A C91 H91B 108.2 . .
C97 C92 C93 119.8(3) . .
C97 C92 H92 120.1 . .
C93 C92 H92 120.1 . .
C92 C93 C94 121.6(3) . .
C92 C93 H93 119.2 . .
C94 C93 H93 119.2 . .
C93 C94 C95 117.0(3) . .
C93 C94 C98 123.0(3) . .
C95 C94 C98 119.6(3) . .
O73 C95 C96 119.3(3) . .
O73 C95 C94 118.4(3) . .
C96 C95 C94 122.3(3) . .
C97 C96 C95 117.5(3) . .
C97 C96 C91 122.5(3) . .
C95 C96 C91 119.5(3) . .
C92 C97 C96 121.2(3) . .
C92 C97 H97 119.4 . .
C96 C97 H97 119.4 . .
C94 C98 C101 110.4(2) . .
C94 C98 H98A 109.6 . .
C101 C98 H98A 109.6 . .
C94 C98 H98B 109.6 . .
C101 C98 H98B 109.6 . .
H98A C98 H98B 108.1 . .
C104 C99 C100 118.9(3) . .
C104 C99 H99 120.5 . .
C100 C99 H99 120.5 . .
C101 C100 C99 121.6(3) . .
C101 C100 H100 119.2 . .
C99 C100 H100 119.2 . .
C100 C101 C102 118.3(3) . .
C100 C101 C98 119.2(3) . .
C102 C101 C98 122.3(3) . .
O74 C102 C101 119.5(3) . .
O74 C102 C103 119.0(3) . .
C101 C102 C103 121.3(3) . .
C104 C103 C102 118.5(3) . .
C104 C103 C105 120.0(3) . .
C102 C103 C105 121.4(3) . .
C99 C104 C103 121.4(3) . .
C99 C104 H104 119.3 . .
C103 C104 H104 119.3 . .
C82 C105 C103 110.0(2) . .
C82 C105 H10A 109.7 . .
C103 C105 H10A 109.7 . .
C82 C105 H10B 109.7 . .
C103 C105 H10B 109.7 . .
H10A C105 H10B 108.2 . .
O71 C106 C107 114.6(3) . .
O71 C106 H10C 108.6 . .
C107 C106 H10C 108.6 . .
O71 C106 H10D 108.6 . .
C107 C106 H10D 108.6 . .
H10C C106 H10D 107.6 . .
C112 C107 C108 118.1(3) . .
C112 C107 C106 121.1(3) . .
C108 C107 C106 120.8(3) . .
C107 C108 C109 120.2(4) . .
C107 C108 H108 119.9 . .
C109 C108 H108 119.9 . .
C110 C109 C108 120.5(4) . .
C110 C109 H109 119.7 . .
C108 C109 H109 119.7 . .
C111 C110 C109 120.3(4) . .
C111 C110 H110 119.8 . .
C109 C110 H110 119.8 . .
C110 C111 C112 119.2(4) . .
C110 C111 H111 120.4 . .
C112 C111 H111 120.4 . .
C107 C112 C111 121.6(3) . .
C107 C112 H112 119.2 . .
C111 C112 H112 119.2 . .
O72 C113 C114 112.6(2) . .
O72 C113 H11A 109.1 . .
C114 C113 H11A 109.1 . .
O72 C113 H11B 109.1 . .
C114 C113 H11B 109.1 . .
H11A C113 H11B 107.8 . .
C115 C114 C119 118.5(3) . .
C115 C114 C113 120.9(3) . .
C119 C114 C113 120.6(3) . .
C116 C115 C114 121.4(3) . .
C116 C115 H115 119.3 . .
C114 C115 H115 119.3 . .
C117 C116 C115 119.8(3) . .
C117 C116 H116 120.1 . .
C115 C116 H116 120.1 . .
C116 C117 C118 120.0(3) . .
C116 C117 H117 120.0 . .
C118 C117 H117 120.0 . .
C117 C118 C119 119.8(3) . .
C117 C118 H118 120.1 . .
C119 C118 H118 120.1 . .
C118 C119 C114 120.6(3) . .
C118 C119 H119 119.7 . .
C114 C119 H119 119.7 . .
O73 C120 C121 112.4(3) . .
O73 C120 H12A 109.1 . .
C121 C120 H12A 109.1 . .
O73 C120 H12B 109.1 . .
C121 C120 H12B 109.1 . .
H12A C120 H12B 107.8 . .
C122 C121 C126 119.2(3) . .
C122 C121 C120 119.3(3) . .
C126 C121 C120 121.5(3) . .
C121 C122 C123 121.8(4) . .
C121 C122 H122 119.1 . .
C123 C122 H122 119.1 . .
C124 C123 C122 119.6(4) . .
C124 C123 H123 120.2 . .
C122 C123 H123 120.2 . .
C125 C124 C123 119.0(4) . .
C125 C124 H124 120.5 . .
C123 C124 H124 120.5 . .
C124 C125 C126 120.6(4) . .
C124 C125 H125 119.7 . .
C126 C125 H125 119.7 . .
C121 C126 C125 119.7(3) . .
C121 C126 H126 120.2 . .
C125 C126 H126 120.2 . .
O74 C127 C128 108.4(2) . .
O74 C127 H12C 110.0 . .
C128 C127 H12C 110.0 . .
O74 C127 H12D 110.0 . .
C128 C127 H12D 110.0 . .
H12C C127 H12D 108.4 . .
C133 C128 C129 117.8(3) . .
C133 C128 C127 121.7(3) . .
C129 C128 C127 120.6(3) . .
C130 C129 C128 121.9(3) . .
C130 C129 H129 119.0 . .
C128 C129 H129 119.0 . .
C131 C130 C129 119.4(4) . .
C131 C130 H130 120.3 . .
C129 C130 H130 120.3 . .
C130 C131 C132 120.2(4) . .
C130 C131 H131 119.9 . .
C132 C131 H131 119.9 . .
C133 C132 C131 120.1(3) . .
C133 C132 H132 119.9 . .
C131 C132 H132 119.9 . .
C128 C133 C132 120.6(3) . .
C128 C133 H133 119.7 . .
C132 C133 H133 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.016(3) .
Pd1 C71 2.024(3) .
Pd1 Br1 2.4280(4) .
Pd1 Br2 2.4461(4) .
N1 C1 1.344(3) .
N1 C2 1.384(4) .
N1 C4 1.467(3) .
N2 C1 1.361(3) .
N2 C3 1.385(3) .
N2 C8 1.444(3) .
O1 C11 1.389(3) .
O1 C36 1.449(3) .
O2 C18 1.394(3) .
O2 C43A 1.443(4) .
O3 C25 1.380(3) .
O3 C50 1.451(3) .
O4 C32 1.394(3) .
O4 C57A 1.437(3) .
C2 C3 1.337(4) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.529(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.383(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.520(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C13 1.369(4) .
C8 C9 1.379(4) .
C9 C10 1.384(4) .
C9 H9 0.9500 .
C10 C11 1.382(4) .
C10 C14 1.522(4) .
C11 C12 1.403(4) .
C12 C13 1.393(3) .
C12 C35 1.510(4) .
C13 H13 0.9500 .
C14 C19 1.515(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.371(4) .
C15 C16 1.388(4) .
C15 H15 0.9500 .
C16 C17 1.380(4) .
C16 H16 0.9500 .
C17 C18 1.392(4) .
C17 C21 1.525(4) .
C18 C19 1.397(4) .
C19 C20 1.388(4) .
C20 H20 0.9500 .
C21 C26 1.514(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C27 1.371(4) .
C22 C23 1.383(4) .
C22 H22 0.9500 .
C23 C24 1.389(4) .
C23 H23 0.9500 .
C24 C25 1.390(4) .
C24 C28 1.517(4) .
C25 C26 1.389(4) .
C26 C27 1.402(4) .
C27 H27 0.9500 .
C28 C31 1.526(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C34 1.381(4) .
C29 C30 1.388(4) .
C29 H29 0.9500 .
C30 C31 1.387(4) .
C30 H30 0.9500 .
C31 C32 1.391(4) .
C32 C33 1.393(4) .
C33 C34 1.385(4) .
C33 C35 1.528(4) .
C34 H34 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.502(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.382(4) .
C37 C42 1.398(4) .
C38 C39 1.386(4) .
C38 H38 0.9500 .
C39 C40 1.374(5) .
C39 H39 0.9500 .
C40 C41 1.371(5) .
C40 H40 0.9500 .
C41 C42 1.392(4) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43A C44A 1.471(6) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A C45A 1.356(6) .
C44A C49A 1.376(7) .
C45A C46A 1.381(8) .
C45A H45A 0.9500 .
C46A C47A 1.324(9) .
C46A H46A 0.9500 .
C47A C48A 1.350(8) .
C47A H47A 0.9500 .
C48A C49A 1.372(7) .
C48A H48A 0.9500 .
C49A H49A 0.9500 .
C201 C202 1.223(11) .
C201 C203 1.262(14) 3_666
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 C203 1.282(10) .
C202 C203 1.863(15) 3_666
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C201 1.262(14) 3_666
C203 C202 1.863(15) 3_666
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C44B C45B 1.3900 .
C44B C49B 1.3900 .
C45B C46B 1.3900 .
C45B H45B 0.9500 .
C46B C47B 1.3900 .
C46B H46B 0.9500 .
C47B C48B 1.3900 .
C47B H47B 0.9500 .
C48B C49B 1.3900 .
C48B H48B 0.9500 .
C49B H49B 0.9500 .
C50 C51 1.491(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.380(4) .
C51 C56 1.380(4) .
C52 C53 1.366(4) .
C52 H52 0.9500 .
C53 C54 1.387(4) .
C53 H53 0.9500 .
C54 C55 1.373(4) .
C54 H54 0.9500 .
C55 C56 1.377(4) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57A C58A 1.455(10) .
C57A H57A 0.9900 .
C57A H57B 0.9900 .
C58A C59A 1.409(13) .
C58A C63A 1.333(12) .
C59A C60A 1.40(2) .
C59A H59A 0.9500 .
C60A C61A 1.32(4) .
C60A H60A 0.9500 .
C61A C62A 1.44(3) .
C61A H61A 0.9500 .
C62A C63A 1.417(11) .
C62A H62A 0.9500 .
C63A H63A 0.9500 .
C58B C63B 1.382(11) .
C58B C59B 1.368(10) .
C59B C60B 1.375(9) .
C59B H59B 0.9500 .
C60B C61B 1.349(13) .
C60B H60B 0.9500 .
C61B C62B 1.39(4) .
C61B H61B 0.9500 .
C62B C63B 1.35(3) .
C62B H62B 0.9500 .
C63B H63B 0.9500 .
N71 C71 1.350(3) .
N71 C72 1.389(4) .
N71 C74A 1.474(3) .
N72 C71 1.364(3) .
N72 C73 1.385(4) .
N72 C78 1.433(3) .
O71 C81 1.384(3) .
O71 C106 1.435(4) .
O72 C88 1.398(3) .
O72 C113 1.447(3) .
O73 C95 1.386(3) .
O73 C120 1.461(3) .
O74 C102 1.387(3) .
O74 C127 1.439(3) .
C72 C73 1.329(4) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74A C75A 1.441(9) .
C74A H74A 0.9900 .
C74A H74B 0.9900 .
C75A C76A 1.398(16) .
C75A H75A 0.9900 .
C75A H75B 0.9900 .
C76A C77A 1.470(14) .
C76A H76A 0.9900 .
C76A H76B 0.9900 .
C77A H77A 0.9800 .
C77A H77B 0.9800 .
C77A H77C 0.9800 .
C76B C75B 1.424(15) .
C76B C77B 1.488(14) .
C76B H76C 0.9900 .
C76B H76D 0.9900 .
C75B H75C 0.9900 .
C75B H75D 0.9900 .
C77B H77D 0.9800 .
C77B H77E 0.9800 .
C77B H77F 0.9800 .
C78 C83 1.378(4) .
C78 C79 1.389(4) .
C79 C80 1.384(4) .
C79 H79 0.9500 .
C80 C81 1.386(4) .
C80 C84 1.514(4) .
C81 C82 1.396(4) .
C82 C83 1.391(4) .
C82 C105 1.513(4) .
C83 H83 0.9500 .
C84 C89 1.524(4) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.377(4) .
C85 C90 1.376(4) .
C85 H85 0.9500 .
C86 C87 1.379(4) .
C86 H86 0.9500 .
C87 C88 1.392(4) .
C87 C91 1.525(3) .
C88 C89 1.401(4) .
C89 C90 1.379(4) .
C90 H90 0.9500 .
C91 C96 1.510(4) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C97 1.372(4) .
C92 C93 1.381(4) .
C92 H92 0.9500 .
C93 C94 1.392(4) .
C93 H93 0.9500 .
C94 C95 1.400(4) .
C94 C98 1.511(4) .
C95 C96 1.395(4) .
C96 C97 1.396(4) .
C97 H97 0.9500 .
C98 C101 1.518(4) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C104 1.380(4) .
C99 C100 1.392(4) .
C99 H99 0.9500 .
C100 C101 1.372(4) .
C100 H100 0.9500 .
C101 C102 1.390(4) .
C102 C103 1.401(4) .
C103 C104 1.375(4) .
C103 C105 1.519(4) .
C104 H104 0.9500 .
C105 H10A 0.9900 .
C105 H10B 0.9900 .
C106 C107 1.509(4) .
C106 H10C 0.9900 .
C106 H10D 0.9900 .
C107 C112 1.378(4) .
C107 C108 1.385(4) .
C108 C109 1.382(5) .
C108 H108 0.9500 .
C109 C110 1.369(5) .
C109 H109 0.9500 .
C110 C111 1.361(5) .
C110 H110 0.9500 .
C111 C112 1.388(4) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C114 1.493(4) .
C113 H11A 0.9900 .
C113 H11B 0.9900 .
C114 C115 1.377(4) .
C114 C119 1.386(4) .
C115 C116 1.375(4) .
C115 H115 0.9500 .
C116 C117 1.374(4) .
C116 H116 0.9500 .
C117 C118 1.381(4) .
C117 H117 0.9500 .
C118 C119 1.385(4) .
C118 H118 0.9500 .
C119 H119 0.9500 .
C120 C121 1.491(4) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 C122 1.368(4) .
C121 C126 1.383(4) .
C122 C123 1.389(5) .
C122 H122 0.9500 .
C123 C124 1.379(5) .
C123 H123 0.9500 .
C124 C125 1.395(5) .
C124 H124 0.9500 .
C125 C126 1.396(5) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 C128 1.502(4) .
C127 H12C 0.9900 .
C127 H12D 0.9900 .
C128 C133 1.379(4) .
C128 C129 1.385(4) .
C129 C130 1.376(4) .
C129 H129 0.9500 .
C130 C131 1.360(5) .
C130 H130 0.9500 .
C131 C132 1.381(5) .
C131 H131 0.9500 .
C132 C133 1.380(4) .
C132 H132 0.9500 .
C133 H133 0.9500 .
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_4
C2 N1 C1 N2 -0.2(3) . .
C4 N1 C1 N2 172.2(2) . .
C2 N1 C1 Pd1 175.4(2) . .
C4 N1 C1 Pd1 -12.2(4) . .
C3 N2 C1 N1 0.4(3) . .
C8 N2 C1 N1 -178.9(2) . .
C3 N2 C1 Pd1 -175.4(2) . .
C8 N2 C1 Pd1 5.4(4) . .
C71 Pd1 C1 N1 -171.4(16) . .
Br1 Pd1 C1 N1 109.1(2) . .
Br2 Pd1 C1 N1 -66.1(2) . .
C71 Pd1 C1 N2 3.3(19) . .
Br1 Pd1 C1 N2 -76.2(2) . .
Br2 Pd1 C1 N2 108.5(2) . .
C1 N1 C2 C3 0.0(3) . .
C4 N1 C2 C3 -172.4(3) . .
N1 C2 C3 N2 0.2(3) . .
C1 N2 C3 C2 -0.4(3) . .
C8 N2 C3 C2 178.9(3) . .
C1 N1 C4 C5 -82.4(4) . .
C2 N1 C4 C5 89.1(4) . .
N1 C4 C5 C6 -58.6(5) . .
C4 C5 C6 C7 -178.2(3) . .
C1 N2 C8 C13 -64.8(4) . .
C3 N2 C8 C13 116.1(3) . .
C1 N2 C8 C9 118.3(3) . .
C3 N2 C8 C9 -60.8(4) . .
C13 C8 C9 C10 5.1(4) . .
N2 C8 C9 C10 -178.2(2) . .
C8 C9 C10 C11 0.2(4) . .
C8 C9 C10 C14 -176.8(3) . .
C9 C10 C11 O1 177.1(2) . .
C14 C10 C11 O1 -5.8(4) . .
C9 C10 C11 C12 -6.6(4) . .
C14 C10 C11 C12 170.5(3) . .
C36 O1 C11 C10 -103.5(3) . .
C36 O1 C11 C12 80.1(3) . .
C10 C11 C12 C13 7.7(4) . .
O1 C11 C12 C13 -176.0(2) . .
C10 C11 C12 C35 -165.7(3) . .
O1 C11 C12 C35 10.5(4) . .
C9 C8 C13 C12 -3.9(4) . .
N2 C8 C13 C12 179.3(2) . .
C11 C12 C13 C8 -2.3(4) . .
C35 C12 C13 C8 171.1(2) . .
C11 C10 C14 C19 -64.5(3) . .
C9 C10 C14 C19 112.4(3) . .
C20 C15 C16 C17 2.1(4) . .
C15 C16 C17 C18 1.7(4) . .
C15 C16 C17 C21 -175.0(3) . .
C43A O2 C18 C17 -80.2(3) . .
C43A O2 C18 C19 101.9(3) . .
C16 C17 C18 O2 177.1(3) . .
C21 C17 C18 O2 -6.4(4) . .
C16 C17 C18 C19 -5.1(4) . .
C21 C17 C18 C19 171.4(3) . .
O2 C18 C19 C20 -177.6(3) . .
C17 C18 C19 C20 4.6(4) . .
O2 C18 C19 C14 6.7(4) . .
C17 C18 C19 C14 -171.1(3) . .
C10 C14 C19 C20 -61.0(3) . .
C10 C14 C19 C18 114.7(3) . .
C16 C15 C20 C19 -2.6(4) . .
C18 C19 C20 C15 -0.7(4) . .
C14 C19 C20 C15 175.3(3) . .
C16 C17 C21 C26 49.4(4) . .
C18 C17 C21 C26 -127.1(3) . .
C27 C22 C23 C24 3.1(4) . .
C22 C23 C24 C25 2.0(4) . .
C22 C23 C24 C28 -172.4(3) . .
C50 O3 C25 C26 106.4(3) . .
C50 O3 C25 C24 -78.0(3) . .
C23 C24 C25 O3 177.5(2) . .
C28 C24 C25 O3 -8.1(4) . .
C23 C24 C25 C26 -7.0(4) . .
C28 C24 C25 C26 167.4(3) . .
O3 C25 C26 C27 -177.8(2) . .
C24 C25 C26 C27 6.8(4) . .
O3 C25 C26 C21 5.8(4) . .
C24 C25 C26 C21 -169.6(3) . .
C17 C21 C26 C25 73.5(3) . .
C17 C21 C26 C27 -102.8(3) . .
C23 C22 C27 C26 -3.3(4) . .
C25 C26 C27 C22 -1.5(4) . .
C21 C26 C27 C22 174.9(3) . .
C23 C24 C28 C31 110.4(3) . .
C25 C24 C28 C31 -63.9(3) . .
C34 C29 C30 C31 -1.2(4) . .
C29 C30 C31 C32 -2.3(4) . .
C29 C30 C31 C28 173.3(3) . .
C24 C28 C31 C30 -63.5(3) . .
C24 C28 C31 C32 111.8(3) . .
C30 C31 C32 C33 4.2(4) . .
C28 C31 C32 C33 -171.2(2) . .
C30 C31 C32 O4 -179.7(2) . .
C28 C31 C32 O4 4.9(4) . .
C57A O4 C32 C31 95.6(3) . .
C57A O4 C32 C33 -88.1(3) . .
C31 C32 C33 C34 -2.5(4) . .
O4 C32 C33 C34 -178.7(2) . .
C31 C32 C33 C35 176.1(2) . .
O4 C32 C33 C35 -0.1(4) . .
C32 C33 C34 C29 -1.2(4) . .
C35 C33 C34 C29 -179.8(3) . .
C30 C29 C34 C33 3.0(4) . .
C13 C12 C35 C33 -104.3(3) . .
C11 C12 C35 C33 68.9(3) . .
C34 C33 C35 C12 50.7(3) . .
C32 C33 C35 C12 -127.9(3) . .
C11 O1 C36 C37 65.9(3) . .
O1 C36 C37 C38 -81.3(4) . .
O1 C36 C37 C42 99.6(3) . .
C42 C37 C38 C39 -1.2(5) . .
C36 C37 C38 C39 179.7(3) . .
C37 C38 C39 C40 2.4(5) . .
C38 C39 C40 C41 -1.5(5) . .
C39 C40 C41 C42 -0.6(6) . .
C40 C41 C42 C37 1.8(5) . .
C38 C37 C42 C41 -0.9(5) . .
C36 C37 C42 C41 178.2(3) . .
C18 O2 C43A C44A -71.9(4) . .
O2 C43A C44A C45A -85.0(5) . .
O2 C43A C44A C49A 89.3(5) . .
C49A C44A C45A C46A 1.0(9) . .
C43A C44A C45A C46A 175.6(6) . .
C44A C45A C46A C47A 0.4(11) . .
C45A C46A C47A C48A -0.7(13) . .
C46A C47A C48A C49A -0.4(12) . .
C45A C44A C49A C48A -2.2(8) . .
C43A C44A C49A C48A -176.5(5) . .
C47A C48A C49A C44A 1.9(10) . .
C203 C201 C202 C203 17(3) 3_666 .
C201 C202 C203 C201 -18(4) . 3_666
C203 C202 C203 C201 -7.0(14) 3_666 3_666
C201 C202 C203 C202 -11(2) . 3_666
C203 C202 C203 C202 0.003(2) 3_666 3_666
C49B C44B C45B C46B 0.0 . .
C44B C45B C46B C47B 0.0 . .
C45B C46B C47B C48B 0.0 . .
C46B C47B C48B C49B 0.0 . .
C47B C48B C49B C44B 0.0 . .
C45B C44B C49B C48B 0.0 . .
C25 O3 C50 C51 -74.1(3) . .
O3 C50 C51 C52 -96.4(3) . .
O3 C50 C51 C56 81.3(3) . .
C56 C51 C52 C53 0.4(5) . .
C50 C51 C52 C53 178.2(3) . .
C51 C52 C53 C54 -1.7(5) . .
C52 C53 C54 C55 1.3(5) . .
C53 C54 C55 C56 0.4(5) . .
C54 C55 C56 C51 -1.7(5) . .
C52 C51 C56 C55 1.3(5) . .
C50 C51 C56 C55 -176.5(3) . .
C32 O4 C57A C58A 178.3(5) . .
O4 C57A C58A C59A -65.0(9) . .
O4 C57A C58A C63A 111.9(8) . .
C63A C58A C59A C60A -2.7(17) . .
C57A C58A C59A C60A 174.3(12) . .
C58A C59A C60A C61A 3(3) . .
C59A C60A C61A C62A 1(4) . .
C60A C61A C62A C63A -5(3) . .
C59A C58A C63A C62A -1.7(14) . .
C57A C58A C63A C62A -178.7(7) . .
C61A C62A C63A C58A 5.5(16) . .
C63B C58B C59B C60B -2.1(11) . .
C58B C59B C60B C61B 1.7(13) . .
C59B C60B C61B C62B 2(2) . .
C60B C61B C62B C63B -6(3) . .
C59B C58B C63B C62B -1.5(19) . .
C61B C62B C63B C58B 6(3) . .
C72 N71 C71 N72 0.7(3) . .
C74A N71 C71 N72 -177.8(3) . .
C72 N71 C71 Pd1 -171.8(2) . .
C74A N71 C71 Pd1 9.8(4) . .
C73 N72 C71 N71 -0.7(3) . .
C78 N72 C71 N71 -178.8(3) . .
C73 N72 C71 Pd1 171.6(2) . .
C78 N72 C71 Pd1 -6.6(4) . .
C1 Pd1 C71 N71 19.3(19) . .
Br1 Pd1 C71 N71 99.0(3) . .
Br2 Pd1 C71 N71 -85.8(3) . .
C1 Pd1 C71 N72 -151.3(16) . .
Br1 Pd1 C71 N72 -71.6(3) . .
Br2 Pd1 C71 N72 103.6(3) . .
C71 N71 C72 C73 -0.5(4) . .
C74A N71 C72 C73 178.0(3) . .
N71 C72 C73 N72 0.0(4) . .
C71 N72 C73 C72 0.4(4) . .
C78 N72 C73 C72 178.6(3) . .
C71 N71 C74A C75A 146.0(6) . .
C72 N71 C74A C75A -32.3(7) . .
N71 C74A C75A C76A -54.5(11) . .
C74A C75A C76A C77A -97(3) . .
C71 N72 C78 C83 -42.7(4) . .
C73 N72 C78 C83 139.4(3) . .
C71 N72 C78 C79 139.8(3) . .
C73 N72 C78 C79 -38.1(4) . .
C83 C78 C79 C80 5.0(5) . .
N72 C78 C79 C80 -177.5(3) . .
C78 C79 C80 C81 0.7(4) . .
C78 C79 C80 C84 -176.8(3) . .
C106 O71 C81 C80 -106.5(3) . .
C106 O71 C81 C82 79.1(3) . .
C79 C80 C81 O71 178.9(3) . .
C84 C80 C81 O71 -3.5(4) . .
C79 C80 C81 C82 -6.8(4) . .
C84 C80 C81 C82 170.8(3) . .
O71 C81 C82 C83 -178.8(2) . .
C80 C81 C82 C83 7.1(4) . .
O71 C81 C82 C105 8.4(4) . .
C80 C81 C82 C105 -165.8(3) . .
C79 C78 C83 C82 -4.8(4) . .
N72 C78 C83 C82 177.8(3) . .
C81 C82 C83 C78 -1.2(4) . .
C105 C82 C83 C78 171.7(3) . .
C79 C80 C84 C89 115.6(3) . .
C81 C80 C84 C89 -61.9(4) . .
C90 C85 C86 C87 1.1(4) . .
C85 C86 C87 C88 0.8(4) . .
C85 C86 C87 C91 -175.7(3) . .
C86 C87 C88 O72 -179.8(2) . .
C91 C87 C88 O72 -3.4(4) . .
C86 C87 C88 C89 -3.2(4) . .
C91 C87 C88 C89 173.2(3) . .
C113 O72 C88 C87 -102.1(3) . .
C113 O72 C88 C89 81.2(3) . .
C87 C88 C89 C90 3.6(4) . .
O72 C88 C89 C90 -179.7(2) . .
C87 C88 C89 C84 -171.3(3) . .
O72 C88 C89 C84 5.3(4) . .
C80 C84 C89 C90 -58.1(4) . .
C80 C84 C89 C88 116.8(3) . .
C86 C85 C90 C89 -0.7(5) . .
C88 C89 C90 C85 -1.6(4) . .
C84 C89 C90 C85 173.4(3) . .
C86 C87 C91 C96 47.0(4) . .
C88 C87 C91 C96 -129.3(3) . .
C97 C92 C93 C94 3.9(5) . .
C92 C93 C94 C95 2.5(5) . .
C92 C93 C94 C98 -169.7(3) . .
C120 O73 C95 C96 108.2(3) . .
C120 O73 C95 C94 -75.6(3) . .
C93 C94 C95 O73 175.3(3) . .
C98 C94 C95 O73 -12.2(4) . .
C93 C94 C95 C96 -8.6(4) . .
C98 C94 C95 C96 163.9(3) . .
O73 C95 C96 C97 -176.0(2) . .
C94 C95 C96 C97 7.9(4) . .
O73 C95 C96 C91 11.0(4) . .
C94 C95 C96 C91 -165.1(3) . .
C87 C91 C96 C97 -101.0(3) . .
C87 C91 C96 C95 71.6(3) . .
C93 C92 C97 C96 -4.6(5) . .
C95 C96 C97 C92 -1.1(4) . .
C91 C96 C97 C92 171.6(3) . .
C93 C94 C98 C101 108.6(3) . .
C95 C94 C98 C101 -63.4(4) . .
C104 C99 C100 C101 -1.4(5) . .
C99 C100 C101 C102 1.9(4) . .
C99 C100 C101 C98 177.3(3) . .
C94 C98 C101 C100 -56.2(4) . .
C94 C98 C101 C102 118.9(3) . .
C127 O74 C102 C101 95.0(3) . .
C127 O74 C102 C103 -89.7(3) . .
C100 C101 C102 O74 174.2(3) . .
C98 C101 C102 O74 -1.0(4) . .
C100 C101 C102 C103 -0.9(4) . .
C98 C101 C102 C103 -176.1(2) . .
O74 C102 C103 C104 -175.7(3) . .
C101 C102 C103 C104 -0.5(4) . .
O74 C102 C103 C105 -0.4(4) . .
C101 C102 C103 C105 174.7(3) . .
C100 C99 C104 C103 -0.1(5) . .
C102 C103 C104 C99 1.1(4) . .
C105 C103 C104 C99 -174.3(3) . .
C83 C82 C105 C103 -110.2(3) . .
C81 C82 C105 C103 62.5(4) . .
C104 C103 C105 C82 50.5(4) . .
C102 C103 C105 C82 -124.7(3) . .
C81 O71 C106 C107 67.4(3) . .
O71 C106 C107 C112 100.5(3) . .
O71 C106 C107 C108 -79.6(4) . .
C112 C107 C108 C109 -0.3(5) . .
C106 C107 C108 C109 179.8(3) . .
C107 C108 C109 C110 0.5(6) . .
C108 C109 C110 C111 0.2(6) . .
C109 C110 C111 C112 -0.9(6) . .
C108 C107 C112 C111 -0.4(5) . .
C106 C107 C112 C111 179.5(3) . .
C110 C111 C112 C107 1.1(5) . .
C88 O72 C113 C114 72.9(3) . .
O72 C113 C114 C115 -97.6(3) . .
O72 C113 C114 C119 79.8(3) . .
C119 C114 C115 C116 -0.7(4) . .
C113 C114 C115 C116 176.7(3) . .
C114 C115 C116 C117 0.2(5) . .
C115 C116 C117 C118 0.6(5) . .
C116 C117 C118 C119 -0.8(5) . .
C117 C118 C119 C114 0.3(5) . .
C115 C114 C119 C118 0.5(4) . .
C113 C114 C119 C118 -177.0(3) . .
C95 O73 C120 C121 -88.2(3) . .
O73 C120 C121 C122 -101.7(4) . .
O73 C120 C121 C126 79.9(4) . .
C126 C121 C122 C123 -2.5(5) . .
C120 C121 C122 C123 179.1(3) . .
C121 C122 C123 C124 1.1(6) . .
C122 C123 C124 C125 -0.2(6) . .
C123 C124 C125 C126 0.8(6) . .
C122 C121 C126 C125 3.0(5) . .
C120 C121 C126 C125 -178.6(3) . .
C124 C125 C126 C121 -2.2(5) . .
C102 O74 C127 C128 -178.7(2) . .
O74 C127 C128 C133 107.3(3) . .
O74 C127 C128 C129 -72.9(3) . .
C133 C128 C129 C130 0.4(5) . .
C127 C128 C129 C130 -179.5(3) . .
C128 C129 C130 C131 1.3(5) . .
C129 C130 C131 C132 -1.4(6) . .
C130 C131 C132 C133 -0.1(6) . .
C129 C128 C133 C132 -1.9(5) . .
C127 C128 C133 C132 177.9(3) . .
C131 C132 C133 C128 1.8(5) . .
