#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002065.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_7002065
loop_
_publ_author_name
'Baker, Murray V.'
'Brown, David H.'
'Simpson, Peter V.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Palladium complexes of o-xylyl-linked alkoxybenzimidazolin-2-ylidenes:
 interesting structural conformations and application as pre-catalysts
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7294
_journal_paper_doi               10.1039/b908613g
_journal_year                    2009
_chemical_formula_moiety         'C40 H54 Br2 N4 O4 Pd'
_chemical_formula_sum            'C40 H54 Br2 N4 O4 Pd'
_chemical_formula_weight         921.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-07-14T08:48:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.964(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3106(9)
_cell_length_b                   19.9122(8)
_cell_length_c                   12.1672(7)
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4471
_cell_measurement_theta_min      2.5471
_cell_volume                     3989.5(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0543958756
_diffrn_orient_matrix_UB_12      0.0036423924
_diffrn_orient_matrix_UB_13      -0.0301759356
_diffrn_orient_matrix_UB_21      -0.0271605593
_diffrn_orient_matrix_UB_22      0.0028711166
_diffrn_orient_matrix_UB_23      0.030651227
_diffrn_orient_matrix_UB_31      0.0077960744
_diffrn_orient_matrix_UB_32      0.0353130263
_diffrn_orient_matrix_UB_33      0.000563204
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.1896
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33059
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.86091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3209
_reflns_number_total             7017
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b908613g.txt
_cod_data_source_block           ps91g
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               7002065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.29086(5) 0.37286(4) 0.95062(7) 0.0286(2) Uani 1 1 d . . .
Br1 Br 0.40978(6) 0.38211(5) 1.12752(9) 0.0342(3) Uani 1 1 d . . .
Br2 Br 0.18690(7) 0.37237(7) 1.05210(10) 0.0472(3) Uani 1 1 d . . .
C1 C 0.3763(7) 0.2473(5) 0.8315(10) 0.038(3) Uani 1 1 d . . .
H1A H 0.428 0.2237 0.8644 0.057 Uiso 1 1 calc R . .
H1B H 0.3461 0.2265 0.7578 0.057 Uiso 1 1 calc R . .
H1C H 0.3443 0.2445 0.8852 0.057 Uiso 1 1 calc R . .
N21 N 0.4001(5) 0.4270(4) 0.8245(7) 0.021(2) Uani 1 1 d . . .
C22 C 0.3668(6) 0.3714(5) 0.8592(8) 0.025(2) Uani 1 1 d . . .
N23 N 0.3923(5) 0.3187(4) 0.8121(8) 0.031(2) Uani 1 1 d . . .
C23A C 0.4445(6) 0.3395(5) 0.7515(9) 0.023(3) Uani 1 1 d . . .
C24 C 0.4851(6) 0.2992(5) 0.6909(10) 0.036(3) Uani 1 1 d . . .
H24 H 0.4792 0.2518 0.686 0.043 Uiso 1 1 calc R . .
C25 C 0.5339(7) 0.3337(5) 0.6396(10) 0.035(3) Uani 1 1 d . . .
O25 O 0.5775(4) 0.3057(3) 0.5746(7) 0.041(2) Uani 1 1 d . . .
C251 C 0.5788(7) 0.2327(5) 0.5722(11) 0.048(3) Uani 1 1 d . . .
H25A H 0.5229 0.2149 0.5417 0.058 Uiso 1 1 calc R . .
H25B H 0.6037 0.2147 0.6511 0.058 Uiso 1 1 calc R . .
C252 C 0.6282(7) 0.2122(5) 0.4947(11) 0.052(4) Uani 1 1 d . . .
H25C H 0.6819 0.2345 0.5209 0.063 Uiso 1 1 calc R . .
H25D H 0.6002 0.227 0.4146 0.063 Uiso 1 1 calc R . .
C253 C 0.6397(8) 0.1368(5) 0.4970(11) 0.057(4) Uani 1 1 d . . .
H25E H 0.5859 0.1152 0.4646 0.069 Uiso 1 1 calc R . .
H25F H 0.6624 0.122 0.5783 0.069 Uiso 1 1 calc R . .
C254 C 0.6961(8) 0.1126(8) 0.4286(12) 0.085(5) Uani 1 1 d . . .
H25G H 0.701 0.0636 0.4338 0.128 Uiso 1 1 calc R . .
H25H H 0.7498 0.133 0.4612 0.128 Uiso 1 1 calc R . .
H25I H 0.6732 0.1259 0.3475 0.128 Uiso 1 1 calc R . .
C26 C 0.5425(6) 0.4065(5) 0.6511(10) 0.029(3) Uani 1 1 d . . .
O26 O 0.5964(4) 0.4344(3) 0.6019(7) 0.040(2) Uani 1 1 d . . .
C261 C 0.6066(7) 0.5052(5) 0.6134(10) 0.037(3) Uani 1 1 d . . .
H26A H 0.6255 0.5174 0.6963 0.045 Uiso 1 1 calc R . .
H26B H 0.554 0.5277 0.5771 0.045 Uiso 1 1 calc R . .
C262 C 0.6675(6) 0.5285(5) 0.5567(9) 0.031(3) Uani 1 1 d . . .
H26C H 0.6511 0.5125 0.4757 0.038 Uiso 1 1 calc R . .
H26D H 0.7212 0.5087 0.5975 0.038 Uiso 1 1 calc R . .
C263 C 0.6745(6) 0.6052(5) 0.5586(9) 0.032(3) Uani 1 1 d . . .
H26E H 0.6198 0.625 0.5255 0.038 Uiso 1 1 calc R . .
H26F H 0.6966 0.6207 0.6396 0.038 Uiso 1 1 calc R . .
C264 C 0.7294(6) 0.6299(6) 0.4901(9) 0.041(3) Uani 1 1 d . . .
H26G H 0.7313 0.6791 0.4918 0.062 Uiso 1 1 calc R . .
H26H H 0.7078 0.6145 0.4099 0.062 Uiso 1 1 calc R . .
H26I H 0.7843 0.6119 0.5246 0.062 Uiso 1 1 calc R . .
C27 C 0.5016(6) 0.4429(5) 0.7102(10) 0.029(3) Uani 1 1 d . . .
H27 H 0.5078 0.4902 0.7185 0.035 Uiso 1 1 calc R . .
C27A C 0.4503(7) 0.4078(5) 0.7578(10) 0.034(3) Uani 1 1 d . . .
C2 C 0.3875(6) 0.4970(4) 0.8534(9) 0.030(3) Uani 1 1 d . . .
H2A H 0.4408 0.5199 0.8809 0.036 Uiso 1 1 calc R . .
H2B H 0.3634 0.4974 0.9173 0.036 Uiso 1 1 calc R . .
C31 C 0.2477(7) 0.5371(5) 0.7203(9) 0.035(3) Uani 1 1 d . . .
C32 C 0.3332(7) 0.5356(5) 0.7531(10) 0.040(3) Uani 1 1 d . . .
C33 C 0.3708(7) 0.5798(5) 0.6954(10) 0.035(3) Uani 1 1 d . . .
H33 H 0.4284 0.5808 0.7187 0.042 Uiso 1 1 calc R . .
C34 C 0.3289(7) 0.6220(6) 0.6067(9) 0.039(3) Uani 1 1 d . . .
H34 H 0.3575 0.6501 0.5694 0.047 Uiso 1 1 calc R . .
C35 C 0.2466(8) 0.6228(6) 0.5737(11) 0.054(3) Uani 1 1 d . . .
H35 H 0.2167 0.6503 0.5113 0.065 Uiso 1 1 calc R . .
C36 C 0.2066(8) 0.5827(6) 0.6325(12) 0.061(4) Uani 1 1 d . . .
H36 H 0.1492 0.5861 0.613 0.073 Uiso 1 1 calc R . .
C3 C 0.1995(6) 0.4966(5) 0.7771(10) 0.034(3) Uani 1 1 d . . .
H3A H 0.2299 0.4941 0.8606 0.041 Uiso 1 1 calc R . .
H3B H 0.1482 0.5209 0.7696 0.041 Uiso 1 1 calc RD . .
N41 N 0.1661(5) 0.3182(4) 0.7411(7) 0.027(2) Uani 1 1 d . A .
C42 C 0.2058(6) 0.3720(6) 0.8029(9) 0.035(3) Uani 1 1 d . . .
N43 N 0.1789(5) 0.4275(4) 0.7339(8) 0.034(2) Uani 1 1 d . . .
C43A C 0.1225(7) 0.4068(6) 0.6286(11) 0.038(3) Uani 1 1 d . A .
C44 C 0.0824(6) 0.4427(6) 0.5299(11) 0.043(3) Uani 1 1 d . . .
H44 H 0.0861 0.4903 0.5269 0.052 Uiso 1 1 calc R . .
C45 C 0.0367(7) 0.4060(7) 0.4364(11) 0.045(3) Uani 1 1 d U A .
O45 O -0.0042(5) 0.4381(4) 0.3341(7) 0.055(2) Uani 1 1 d DU . .
C451 C 0.0442(14) 0.4324(13) 0.2578(18) 0.067(4) Uiso 0.5 1 d PDU A 1
H45A H 0.0534 0.3845 0.244 0.08 Uiso 0.5 1 calc PR A 1
H45B H 0.0976 0.4542 0.2927 0.08 Uiso 0.5 1 calc PR A 1
C452 C -0.0004(15) 0.4663(10) 0.146(2) 0.073(6) Uiso 0.5 1 d PDU A 1
H45C H -0.0244 0.5085 0.1632 0.088 Uiso 0.5 1 calc PR A 1
H45D H 0.0393 0.4784 0.1054 0.088 Uiso 0.5 1 calc PR A 1
C453 C -0.0660(14) 0.4251(14) 0.0663(16) 0.124(9) Uiso 0.5 1 d PDU A 1
H45E H -0.1164 0.4336 0.0864 0.149 Uiso 0.5 1 calc PR A 1
H45F H -0.0752 0.4426 -0.0129 0.149 Uiso 0.5 1 calc PR A 1
C454 C -0.0562(16) 0.3525(14) 0.062(3) 0.198(16) Uiso 0.5 1 d PDU A 1
H45G H -0.1065 0.3326 0.0117 0.297 Uiso 0.5 1 calc PRD A 1
H45H H -0.044 0.3338 0.1398 0.297 Uiso 0.5 1 calc PR A 1
H45I H -0.0115 0.3424 0.0309 0.297 Uiso 0.5 1 calc PR A 1
C455 C 0.0337(13) 0.4943(9) 0.291(2) 0.068(4) Uani 0.5 1 d PDU A 2
H45J H -0.0089 0.5177 0.2301 0.081 Uiso 0.5 1 calc PR A 2
H45K H 0.0551 0.5266 0.3556 0.081 Uiso 0.5 1 calc PR A 2
C456 C 0.1006(15) 0.4762(11) 0.245(2) 0.084(6) Uani 0.5 1 d PDU A 2
H45L H 0.079 0.4462 0.1774 0.101 Uiso 0.5 1 calc PR A 2
H45M H 0.1425 0.451 0.3044 0.101 Uiso 0.5 1 calc PR A 2
C457 C 0.1397(12) 0.5363(10) 0.208(2) 0.092(6) Uani 0.5 1 d PDU A 2
H45N H 0.144 0.5732 0.2646 0.11 Uiso 0.5 1 calc PR A 2
H45O H 0.1953 0.5244 0.2088 0.11 Uiso 0.5 1 calc PR A 2
C458 C 0.0913(17) 0.5601(14) 0.090(2) 0.097(7) Uani 0.5 1 d PDU A 2
H45P H 0.1186 0.5987 0.0679 0.146 Uiso 0.5 1 calc PR A 2
H45Q H 0.0368 0.5733 0.0896 0.146 Uiso 0.5 1 calc PR A 2
H45R H 0.0871 0.5237 0.0338 0.146 Uiso 0.5 1 calc PR A 2
C46 C 0.0304(7) 0.3369(7) 0.4395(12) 0.049(4) Uani 1 1 d . . .
O46 O -0.0144(5) 0.3067(5) 0.3402(8) 0.076(3) Uani 1 1 d . A .
C461 C -0.0295(9) 0.2376(8) 0.3400(13) 0.093(5) Uani 1 1 d U . .
H46A H -0.0584 0.2274 0.3966 0.111 Uiso 1 1 calc R A .
H46B H 0.0227 0.213 0.3634 0.111 Uiso 1 1 calc R . .
C462 C -0.0802(8) 0.2146(8) 0.2211(14) 0.105(5) Uani 1 1 d U A .
H46C H -0.0524 0.2248 0.1631 0.126 Uiso 1 1 calc R . .
H46D H -0.0903 0.1657 0.2207 0.126 Uiso 1 1 calc R . .
C463 C -0.1581(9) 0.2528(10) 0.1957(16) 0.117(6) Uani 1 1 d U . .
H46E H -0.1853 0.2517 0.1112 0.14 Uiso 1 1 calc R A .
H46F H -0.145 0.3003 0.2178 0.14 Uiso 1 1 calc R . .
C464 C -0.2170(11) 0.2286(10) 0.2541(18) 0.147(8) Uani 1 1 d . A .
H46G H -0.265 0.2577 0.2331 0.22 Uiso 1 1 calc R . .
H46H H -0.1914 0.2297 0.338 0.22 Uiso 1 1 calc R . .
H46I H -0.2333 0.1825 0.2296 0.22 Uiso 1 1 calc R . .
C47 C 0.0697(7) 0.3016(6) 0.5403(10) 0.045(3) Uani 1 1 d . A .
H47 H 0.0644 0.2543 0.5454 0.054 Uiso 1 1 calc R . .
C47A C 0.1177(7) 0.3399(6) 0.6345(11) 0.035(3) Uani 1 1 d . . .
C4 C 0.1683(7) 0.2499(5) 0.7849(10) 0.042(3) Uani 1 1 d . . .
H4A H 0.1131 0.2315 0.7625 0.064 Uiso 1 1 calc R A .
H4B H 0.1909 0.2503 0.8693 0.064 Uiso 1 1 calc R . .
H4C H 0.2025 0.222 0.7523 0.064 Uiso 1 1 calc R . .
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 0 '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'
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'
O O 0.0106 0.006 '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
C42 Pd1 C22 85.7(4) . . ?
C42 Pd1 Br2 90.1(3) . . ?
C22 Pd1 Br2 175.6(3) . . ?
C42 Pd1 Br1 172.9(3) . . ?
C22 Pd1 Br1 88.4(3) . . ?
Br2 Pd1 Br1 95.95(5) . . ?
N23 C1 H1A 109.5 . . ?
N23 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N23 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 N21 C27A 110.4(8) . . ?
C22 N21 C2 125.7(8) . . ?
C27A N21 C2 123.9(8) . . ?
N23 C22 N21 106.1(8) . . ?
N23 C22 Pd1 128.5(7) . . ?
N21 C22 Pd1 125.4(7) . . ?
C22 N23 C23A 110.3(8) . . ?
C22 N23 C1 125.7(9) . . ?
C23A N23 C1 123.5(9) . . ?
C27A C23A N23 108.3(10) . . ?
C27A C23A C24 123.7(10) . . ?
N23 C23A C24 128.0(9) . . ?
C25 C24 C23A 115.2(9) . . ?
C25 C24 H24 122.4 . . ?
C23A C24 H24 122.4 . . ?
O25 C25 C24 125.6(9) . . ?
O25 C25 C26 113.7(10) . . ?
C24 C25 C26 120.6(10) . . ?
C25 O25 C251 115.7(8) . . ?
O25 C251 C252 107.3(8) . . ?
O25 C251 H25A 110.2 . . ?
C252 C251 H25A 110.2 . . ?
O25 C251 H25B 110.2 . . ?
C252 C251 H25B 110.2 . . ?
H25A C251 H25B 108.5 . . ?
C251 C252 C253 110.6(10) . . ?
C251 C252 H25C 109.5 . . ?
C253 C252 H25C 109.5 . . ?
C251 C252 H25D 109.5 . . ?
C253 C252 H25D 109.5 . . ?
H25C C252 H25D 108.1 . . ?
C252 C253 C254 113.6(10) . . ?
C252 C253 H25E 108.8 . . ?
C254 C253 H25E 108.8 . . ?
C252 C253 H25F 108.8 . . ?
C254 C253 H25F 108.8 . . ?
H25E C253 H25F 107.7 . . ?
C253 C254 H25G 109.5 . . ?
C253 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C253 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C27 C26 O26 123.3(9) . . ?
C27 C26 C25 121.6(10) . . ?
O26 C26 C25 115.0(10) . . ?
C26 O26 C261 116.1(8) . . ?
O26 C261 C262 110.2(8) . . ?
O26 C261 H26A 109.6 . . ?
C262 C261 H26A 109.6 . . ?
O26 C261 H26B 109.6 . . ?
C262 C261 H26B 109.6 . . ?
H26A C261 H26B 108.1 . . ?
C261 C262 C263 111.4(8) . . ?
C261 C262 H26C 109.3 . . ?
C263 C262 H26C 109.3 . . ?
C261 C262 H26D 109.3 . . ?
C263 C262 H26D 109.3 . . ?
H26C C262 H26D 108 . . ?
C264 C263 C262 111.9(8) . . ?
C264 C263 H26E 109.2 . . ?
C262 C263 H26E 109.2 . . ?
C264 C263 H26F 109.2 . . ?
C262 C263 H26F 109.2 . . ?
H26E C263 H26F 107.9 . . ?
C263 C264 H26G 109.5 . . ?
C263 C264 H26H 109.5 . . ?
H26G C264 H26H 109.5 . . ?
C263 C264 H26I 109.5 . . ?
H26G C264 H26I 109.5 . . ?
H26H C264 H26I 109.5 . . ?
C26 C27 C27A 117.1(9) . . ?
C26 C27 H27 121.4 . . ?
C27A C27 H27 121.5 . . ?
C23A C27A C27 121.6(11) . . ?
C23A C27A N21 104.8(10) . . ?
C27 C27A N21 133.5(9) . . ?
N21 C2 C32 113.1(8) . . ?
N21 C2 H2A 109 . . ?
C32 C2 H2A 109 . . ?
N21 C2 H2B 109 . . ?
C32 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
C32 C31 C36 117.9(11) . . ?
C32 C31 C3 123.5(10) . . ?
C36 C31 C3 118.6(11) . . ?
C33 C32 C31 116.9(10) . . ?
C33 C32 C2 117.2(11) . . ?
C31 C32 C2 125.5(10) . . ?
C34 C33 C32 124.0(11) . . ?
C34 C33 H33 118 . . ?
C32 C33 H33 118 . . ?
C35 C34 C33 119.2(11) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 119.0(12) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 122.9(12) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
N43 C3 C31 116.8(9) . . ?
N43 C3 H3A 108.1 . . ?
C31 C3 H3A 108.1 . . ?
N43 C3 H3B 108.1 . . ?
C31 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C42 N41 C47A 109.2(9) . . ?
C42 N41 C4 125.3(9) . . ?
C47A N41 C4 125.2(9) . . ?
N41 C42 N43 106.0(8) . . ?
N41 C42 Pd1 128.8(8) . . ?
N43 C42 Pd1 125.0(8) . . ?
C42 N43 C43A 109.1(8) . . ?
C42 N43 C3 122.1(9) . . ?
C43A N43 C3 128.2(9) . . ?
C47A C43A C44 122.5(13) . . ?
C47A C43A N43 106.2(11) . . ?
C44 C43A N43 131.1(11) . . ?
C45 C44 C43A 116.6(12) . . ?
C45 C44 H44 121.7 . . ?
C43A C44 H44 121.7 . . ?
C44 C45 O45 120.1(12) . . ?
C44 C45 C46 122.4(13) . . ?
O45 C45 C46 117.5(13) . . ?
C45 O45 C451 107.8(11) . . ?
C45 O45 C455 120.5(14) . . ?
O45 C451 C452 108(2) . . ?
O45 C451 H45A 110 . . ?
C452 C451 H45A 110 . . ?
O45 C451 H45B 110 . . ?
C452 C451 H45B 110.1 . . ?
H45A C451 H45B 108.4 . . ?
C453 C452 C451 114.7(14) . . ?
C453 C452 H45C 108.7 . . ?
C451 C452 H45C 108.6 . . ?
C453 C452 H45D 108.4 . . ?
C451 C452 H45D 108.6 . . ?
H45C C452 H45D 107.6 . . ?
C454 C453 C452 119.7(15) . . ?
C454 C453 H45E 107.3 . . ?
C452 C453 H45E 107.2 . . ?
C454 C453 H45F 107.6 . . ?
C452 C453 H45F 107.5 . . ?
H45E C453 H45F 107 . . ?
C453 C454 H45G 109.5 . . ?
C453 C454 H45H 109.6 . . ?
H45G C454 H45H 109.5 . . ?
C453 C454 H45I 109.3 . . ?
H45G C454 H45I 109.5 . . ?
H45H C454 H45I 109.5 . . ?
C456 C455 O45 115.9(16) . . ?
C456 C455 H45J 108.3 . . ?
O45 C455 H45J 108.3 . . ?
C456 C455 H45K 108.3 . . ?
O45 C455 H45K 108.3 . . ?
H45J C455 H45K 107.4 . . ?
C455 C456 C457 113.2(15) . . ?
C455 C456 H45L 108.9 . . ?
C457 C456 H45L 108.9 . . ?
C455 C456 H45M 109 . . ?
C457 C456 H45M 108.9 . . ?
H45L C456 H45M 107.8 . . ?
C458 C457 C456 111.4(16) . . ?
C458 C457 H45N 109.4 . . ?
C456 C457 H45N 109.4 . . ?
C458 C457 H45O 109.3 . . ?
C456 C457 H45O 109.4 . . ?
H45N C457 H45O 108 . . ?
C457 C458 H45P 109.5 . . ?
C457 C458 H45Q 109.5 . . ?
H45P C458 H45Q 109.5 . . ?
C457 C458 H45R 109.5 . . ?
H45P C458 H45R 109.5 . . ?
H45Q C458 H45R 109.5 . . ?
O46 C46 C45 116.4(13) . . ?
O46 C46 C47 123.3(12) . . ?
C45 C46 C47 120.3(13) . . ?
C46 O46 C461 119.4(11) . . ?
O46 C461 C462 110.6(14) . . ?
O46 C461 H46A 109.5 . . ?
C462 C461 H46A 109.5 . . ?
O46 C461 H46B 109.5 . . ?
C462 C461 H46B 109.5 . . ?
H46A C461 H46B 108.1 . . ?
C463 C462 C461 105.3(13) . . ?
C463 C462 H46C 110.7 . . ?
C461 C462 H46C 110.7 . . ?
C463 C462 H46D 110.7 . . ?
C461 C462 H46D 110.7 . . ?
H46C C462 H46D 108.8 . . ?
C462 C463 C464 116.2(18) . . ?
C462 C463 H46E 108.2 . . ?
C464 C463 H46E 108.2 . . ?
C462 C463 H46F 108.2 . . ?
C464 C463 H46F 108.2 . . ?
H46E C463 H46F 107.4 . . ?
C463 C464 H46G 109.5 . . ?
C463 C464 H46H 109.5 . . ?
H46G C464 H46H 109.5 . . ?
C463 C464 H46I 109.5 . . ?
H46G C464 H46I 109.5 . . ?
H46H C464 H46I 109.5 . . ?
C46 C47 C47A 116.5(11) . . ?
C46 C47 H47 121.7 . . ?
C47A C47 H47 121.7 . . ?
C43A C47A N41 109.4(11) . . ?
C43A C47A C47 121.6(13) . . ?
N41 C47A C47 129.0(11) . . ?
N41 C4 H4A 109.5 . . ?
N41 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N41 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Pd1 C42 1.941(10) . ?
Pd1 C22 1.967(9) . ?
Pd1 Br2 2.4767(13) . ?
Pd1 Br1 2.4842(13) . ?
C1 N23 1.480(11) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
N21 C22 1.374(11) . ?
N21 C27A 1.411(13) . ?
N21 C2 1.471(11) . ?
C22 N23 1.334(12) . ?
N23 C23A 1.395(12) . ?
C23A C27A 1.365(12) . ?
C23A C24 1.414(14) . ?
C24 C25 1.379(14) . ?
C24 H24 0.95 . ?
C25 O25 1.368(12) . ?
C25 C26 1.460(12) . ?
O25 C251 1.454(11) . ?
C251 C252 1.511(15) . ?
C251 H25A 0.99 . ?
C251 H25B 0.99 . ?
C252 C253 1.514(14) . ?
C252 H25C 0.99 . ?
C252 H25D 0.99 . ?
C253 C254 1.542(16) . ?
C253 H25E 0.99 . ?
C253 H25F 0.99 . ?
C254 H25G 0.98 . ?
C254 H25H 0.98 . ?
C254 H25I 0.98 . ?
C26 C27 1.363(13) . ?
C26 O26 1.371(11) . ?
O26 C261 1.422(11) . ?
C261 C262 1.500(13) . ?
C261 H26A 0.99 . ?
C261 H26B 0.99 . ?
C262 C263 1.533(12) . ?
C262 H26C 0.99 . ?
C262 H26D 0.99 . ?
C263 C264 1.525(13) . ?
C263 H26E 0.99 . ?
C263 H26F 0.99 . ?
C264 H26G 0.98 . ?
C264 H26H 0.98 . ?
C264 H26I 0.98 . ?
C27 C27A 1.389(14) . ?
C27 H27 0.95 . ?
C2 C32 1.501(14) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C31 C32 1.409(14) . ?
C31 C36 1.415(15) . ?
C31 C3 1.477(14) . ?
C32 C33 1.405(14) . ?
C33 C34 1.383(14) . ?
C33 H33 0.95 . ?
C34 C35 1.357(14) . ?
C34 H34 0.95 . ?
C35 C36 1.390(16) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C3 N43 1.478(12) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
N41 C42 1.366(12) . ?
N41 C47A 1.378(13) . ?
N41 C4 1.456(12) . ?
C42 N43 1.379(12) . ?
N43 C43A 1.412(13) . ?
C43A C47A 1.338(13) . ?
C43A C44 1.387(15) . ?
C44 C45 1.378(16) . ?
C44 H44 0.95 . ?
C45 O45 1.385(13) . ?
C45 C46 1.383(15) . ?
O45 C451 1.43(3) . ?
O45 C455 1.471(9) . ?
C451 C452 1.503(17) . ?
C451 H45A 0.99 . ?
C451 H45B 0.99 . ?
C452 C453 1.490(16) . ?
C452 H45C 0.99 . ?
C452 H45D 0.99 . ?
C453 C454 1.459(18) . ?
C453 H45E 0.99 . ?
C453 H45F 0.99 . ?
C454 H45G 0.98 . ?
C454 H45H 0.98 . ?
C454 H45I 0.98 . ?
C455 C456 1.483(17) . ?
C455 H45J 0.99 . ?
C455 H45K 0.99 . ?
C456 C457 1.507(17) . ?
C456 H45L 0.99 . ?
C456 H45M 0.99 . ?
C457 C458 1.506(18) . ?
C457 H45N 0.99 . ?
C457 H45O 0.99 . ?
C458 H45P 0.98 . ?
C458 H45Q 0.98 . ?
C458 H45R 0.98 . ?
C46 O46 1.358(13) . ?
C46 C47 1.395(15) . ?
O46 C461 1.400(16) . ?
C461 C462 1.513(18) . ?
C461 H46A 0.99 . ?
C461 H46B 0.99 . ?
C462 C463 1.496(19) . ?
C462 H46C 0.99 . ?
C462 H46D 0.99 . ?
C463 C464 1.49(2) . ?
C463 H46E 0.99 . ?
C463 H46F 0.99 . ?
C464 H46G 0.98 . ?
C464 H46H 0.98 . ?
C464 H46I 0.98 . ?
C47 C47A 1.414(15) . ?
C47 H47 0.95 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
