#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:46:48 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/07/4130752.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_4130752
loop_
_publ_author_name
'Davydenko, Iryna'
'Barlow, Stephen'
'Sharma, Rajesh'
'Benis, Sepehr'
'Simon, Janos'
'Allen, Taylor G.'
'Cooper, Matthew W.'
'Khrustalev, Victor'
'Jucov, Evgheni V.'
'Castañeda, Raúl'
'Ordonez, Carlos'
'Li, Zhong'an'
'Chi, San-Hui'
'Jang, Sei-Hum'
'Parker, Timothy C.'
'Timofeeva, Tatiana V.'
'Perry, Joseph W.'
'Jen, Alex K.-Y.'
'Hagan, David J.'
'Van Stryland, Eric W.'
'Marder, Seth R.'
_publ_section_title
;
 Facile Incorporation of Pd(PPh3)2Hal Substituents into Polymethines,
 Merocyanines, and Perylene Diimides as a Means of Suppressing
 Intermolecular Interactions.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10112
_journal_page_last               10115
_journal_paper_doi               10.1021/jacs.6b06361
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C107.75 H89.38 Br2 N2 O4 P4 Pd2, 2.124(C2 H5)'
_chemical_formula_sum            'C112 H100 Br2 N2 O4 P4 Pd2'
_chemical_formula_weight         2034.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                77.809(2)
_cell_angle_beta                 85.517(2)
_cell_angle_gamma                71.342(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9738(16)
_cell_length_b                   13.7936(19)
_cell_length_c                   15.406(2)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.21
_cell_volume                     2356.2(5)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18649
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.7285
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+2.7918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                7265
_reflns_number_total             8423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b06361_si_002.cif
_cod_data_source_block           PDI_Pd2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2356.2(6)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4130752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.630756(15) 0.312547(14) 0.765085(12) 0.01342(5) Uani 1 1 d . . .
Br1 Br 0.74984(2) 0.14459(2) 0.857854(18) 0.02467(7) Uani 1 1 d . . .
P1 P 0.45676(5) 0.26612(5) 0.78644(4) 0.01611(14) Uani 1 1 d . . .
P2 P 0.79105(5) 0.37863(5) 0.74610(4) 0.01561(14) Uani 1 1 d . . .
N1 N 0.30821(19) 0.80279(16) 0.71920(15) 0.0198(5) Uani 1 1 d . A .
O1 O 0.38399(18) 0.67847(16) 0.84056(13) 0.0315(5) Uani 1 1 d . . .
O2 O 0.23386(17) 0.92448(14) 0.59644(13) 0.0280(5) Uani 1 1 d . . .
C1 C 0.5367(2) 0.44804(18) 0.68841(16) 0.0133(5) Uani 1 1 d . . .
C2 C 0.4854(2) 0.52421(19) 0.73946(17) 0.0170(5) Uani 1 1 d . . .
H2 H 0.4962 0.5066 0.8006 0.020 Uiso 1 1 calc R . .
C3 C 0.4199(2) 0.62404(19) 0.70228(17) 0.0164(5) Uani 1 1 d . . .
C4 C 0.4019(2) 0.65086(19) 0.60998(16) 0.0148(5) Uani 1 1 d . . .
C5 C 0.4508(2) 0.57454(18) 0.55619(16) 0.0141(5) Uani 1 1 d . . .
C6 C 0.5209(2) 0.47124(18) 0.59630(16) 0.0138(5) Uani 1 1 d . . .
C7 C 0.4286(2) 0.60432(19) 0.46226(16) 0.0158(5) Uani 1 1 d . . .
C8 C 0.3576(3) 0.7061(2) 0.43060(18) 0.0253(6) Uani 1 1 d . . .
H8 H 0.3396 0.7256 0.3705 0.030 Uiso 1 1 calc R . .
C9 C 0.3123(3) 0.7798(2) 0.48321(19) 0.0254(7) Uani 1 1 d . . .
H9 H 0.2671 0.8471 0.4580 0.030 Uiso 1 1 calc R . .
C10 C 0.3340(2) 0.75382(19) 0.57244(17) 0.0181(6) Uani 1 1 d . . .
C11 C 0.2880(2) 0.83420(19) 0.62778(18) 0.0199(6) Uani 1 1 d . . .
C12 C 0.3710(2) 0.7008(2) 0.76028(18) 0.0205(6) Uani 1 1 d . . .
C13 C 0.3204(2) 0.37438(19) 0.75758(18) 0.0192(6) Uani 1 1 d . . .
C14 C 0.2903(2) 0.4153(2) 0.66822(19) 0.0219(6) Uani 1 1 d . . .
H14 H 0.3353 0.3830 0.6242 0.026 Uiso 1 1 calc R . .
C15 C 0.1942(2) 0.5032(2) 0.6449(2) 0.0294(7) Uani 1 1 d . . .
H15 H 0.1753 0.5298 0.5854 0.035 Uiso 1 1 calc R . .
C16 C 0.1259(3) 0.5518(2) 0.7094(2) 0.0357(8) Uani 1 1 d . . .
H16 H 0.0612 0.6108 0.6935 0.043 Uiso 1 1 calc R . .
C17 C 0.1548(3) 0.5118(2) 0.7975(2) 0.0366(8) Uani 1 1 d . . .
H17 H 0.1087 0.5442 0.8411 0.044 Uiso 1 1 calc R . .
C18 C 0.2519(2) 0.4238(2) 0.8224(2) 0.0283(7) Uani 1 1 d . . .
H18 H 0.2709 0.3982 0.8820 0.034 Uiso 1 1 calc R . .
C19 C 0.4331(2) 0.2085(2) 0.90179(18) 0.0195(6) Uani 1 1 d . . .
C20 C 0.4728(2) 0.2414(2) 0.96927(19) 0.0278(7) Uani 1 1 d . . .
H20 H 0.5127 0.2907 0.9553 0.033 Uiso 1 1 calc R . .
C21 C 0.4533(3) 0.2011(3) 1.0575(2) 0.0351(8) Uani 1 1 d . . .
H21 H 0.4795 0.2237 1.1025 0.042 Uiso 1 1 calc R . .
C22 C 0.3949(3) 0.1278(2) 1.0783(2) 0.0342(8) Uani 1 1 d . . .
H22 H 0.3816 0.1011 1.1374 0.041 Uiso 1 1 calc R . .
C23 C 0.3560(3) 0.0933(2) 1.0118(2) 0.0328(7) Uani 1 1 d . . .
H23 H 0.3175 0.0431 1.0263 0.039 Uiso 1 1 calc R . .
C24 C 0.3745(2) 0.1338(2) 0.92358(19) 0.0253(6) Uani 1 1 d . . .
H24 H 0.3477 0.1112 0.8788 0.030 Uiso 1 1 calc R . .
C25 C 0.4514(2) 0.1721(2) 0.72047(18) 0.0200(6) Uani 1 1 d . . .
C26 C 0.5564(2) 0.1011(2) 0.6995(2) 0.0296(7) Uani 1 1 d . . .
H26 H 0.6275 0.1015 0.7197 0.036 Uiso 1 1 calc R . .
C27 C 0.5557(3) 0.0295(2) 0.6483(3) 0.0412(8) Uani 1 1 d . . .
H27 H 0.6265 -0.0172 0.6338 0.049 Uiso 1 1 calc R . .
C28 C 0.4513(3) 0.0269(2) 0.6187(2) 0.0370(8) Uani 1 1 d . . .
H28 H 0.4516 -0.0212 0.5844 0.044 Uiso 1 1 calc R . .
C29 C 0.3459(3) 0.0963(2) 0.6403(2) 0.0308(7) Uani 1 1 d . . .
H29 H 0.2751 0.0945 0.6209 0.037 Uiso 1 1 calc R . .
C30 C 0.3457(2) 0.1685(2) 0.69080(19) 0.0248(6) Uani 1 1 d . . .
H30 H 0.2746 0.2150 0.7050 0.030 Uiso 1 1 calc R . .
C31 C 0.9041(2) 0.3254(2) 0.66712(17) 0.0181(6) Uani 1 1 d . . .
C32 C 0.9725(2) 0.3841(2) 0.61933(19) 0.0231(6) Uani 1 1 d . . .
H32 H 0.9631 0.4504 0.6294 0.028 Uiso 1 1 calc R . .
C33 C 1.0542(2) 0.3441(2) 0.55701(19) 0.0276(7) Uani 1 1 d . . .
H33 H 1.0987 0.3840 0.5248 0.033 Uiso 1 1 calc R . .
C34 C 1.0698(2) 0.2449(2) 0.54247(19) 0.0291(7) Uani 1 1 d . . .
H34 H 1.1234 0.2187 0.4996 0.035 Uiso 1 1 calc R . .
C35 C 1.0057(3) 0.1850(2) 0.5918(2) 0.0332(7) Uani 1 1 d . . .
H35 H 1.0185 0.1173 0.5837 0.040 Uiso 1 1 calc R . .
C36 C 0.9221(2) 0.2248(2) 0.65349(19) 0.0253(6) Uani 1 1 d . . .
H36 H 0.8781 0.1844 0.6857 0.030 Uiso 1 1 calc R . .
C37 C 0.8658(2) 0.3568(2) 0.85019(18) 0.0210(6) Uani 1 1 d . . .
C38 C 0.7959(2) 0.3726(2) 0.92564(19) 0.0276(7) Uani 1 1 d . . .
H38 H 0.7145 0.3890 0.9223 0.033 Uiso 1 1 calc R . .
C39 C 0.8471(3) 0.3640(3) 1.0056(2) 0.0361(8) Uani 1 1 d . . .
H39 H 0.8003 0.3766 1.0556 0.043 Uiso 1 1 calc R . .
C40 C 0.9687(3) 0.3366(3) 1.0106(2) 0.0417(8) Uani 1 1 d . . .
H40 H 1.0034 0.3309 1.0641 0.050 Uiso 1 1 calc R . .
C41 C 1.0383(3) 0.3178(3) 0.9367(2) 0.0393(8) Uani 1 1 d . . .
H41 H 1.1199 0.2974 0.9411 0.047 Uiso 1 1 calc R . .
C42 C 0.9875(2) 0.3291(2) 0.85604(19) 0.0287(7) Uani 1 1 d . . .
H42 H 1.0347 0.3181 0.8059 0.034 Uiso 1 1 calc R . .
C43 C 0.7540(2) 0.5207(2) 0.70573(19) 0.0214(6) Uani 1 1 d . . .
C44 C 0.7241(2) 0.5621(2) 0.61655(19) 0.0219(6) Uani 1 1 d . . .
H44 H 0.7303 0.5174 0.5776 0.026 Uiso 1 1 calc R . .
C45 C 0.6854(2) 0.6690(2) 0.5858(2) 0.0305(7) Uani 1 1 d . . .
H45 H 0.6659 0.6956 0.5263 0.037 Uiso 1 1 calc R . .
C46 C 0.6756(3) 0.7360(2) 0.6426(2) 0.0384(8) Uani 1 1 d . . .
H46 H 0.6482 0.8078 0.6219 0.046 Uiso 1 1 calc R . .
C47 C 0.7067(3) 0.6963(2) 0.7302(3) 0.0410(8) Uani 1 1 d . . .
H47 H 0.7017 0.7418 0.7682 0.049 Uiso 1 1 calc R . .
C48 C 0.7455(3) 0.5889(2) 0.7626(2) 0.0294(7) Uani 1 1 d . . .
H48 H 0.7657 0.5630 0.8220 0.035 Uiso 1 1 calc R . .
C49 C 0.2614(3) 0.8801(2) 0.7767(2) 0.0298(7) Uani 1 1 d . . .
H49A H 0.2436 0.9492 0.7394 0.036 Uiso 0.469(2) 1 calc PR A 1
H49B H 0.3233 0.8731 0.8167 0.036 Uiso 0.469(2) 1 calc PR A 1
H49C H 0.2801 0.9433 0.7496 0.036 Uiso 0.531(2) 1 d PR A 2
H49D H 0.3012 0.8529 0.8333 0.036 Uiso 0.531(2) 1 d PR A 2
C50 C 0.1559(6) 0.8746(6) 0.8302(5) 0.0423(5) Uani 0.469(2) 1 d P A 1
H50 H 0.1918 0.8196 0.8808 0.051 Uiso 0.469(2) 1 calc PR A 1
C51 C 0.0746(6) 0.8181(6) 0.7898(5) 0.0423(5) Uani 0.469(2) 1 d P A 1
H51A H 0.1011 0.7452 0.8190 0.051 Uiso 0.469(2) 1 calc PR A 1
H51B H 0.0978 0.8200 0.7279 0.051 Uiso 0.469(2) 1 calc PR A 1
C52 C -0.0622(6) 0.8512(6) 0.7917(5) 0.0423(5) Uani 0.469(2) 1 d P A 1
H52A H -0.0961 0.9176 0.8102 0.051 Uiso 0.469(2) 1 calc PR A 1
H52B H -0.0905 0.7989 0.8310 0.051 Uiso 0.469(2) 1 calc PR A 1
C53 C -0.0928(6) 0.8600(6) 0.6889(5) 0.0423(5) Uani 0.469(2) 1 d P A 1
H53A H -0.0357 0.7994 0.6714 0.051 Uiso 0.469(2) 1 calc PR A 1
H53B H -0.1682 0.8472 0.6917 0.051 Uiso 0.469(2) 1 calc PR A 1
C54 C -0.1014(7) 0.9456(6) 0.6106(5) 0.0423(5) Uani 0.469(2) 1 d P A 1
H54A H -0.1116 1.0096 0.6302 0.063 Uiso 0.469(2) 1 calc PR A 1
H54B H -0.1677 0.9534 0.5755 0.063 Uiso 0.469(2) 1 calc PR A 1
H54C H -0.0305 0.9293 0.5754 0.063 Uiso 0.469(2) 1 calc PR A 1
C55 C 0.0784(6) 0.9488(6) 0.8748(5) 0.0423(5) Uani 0.469(2) 1 d P A 1
H55A H 0.0079 0.9834 0.8394 0.051 Uiso 0.469(2) 1 calc PR A 1
H55B H 0.0551 0.9121 0.9305 0.051 Uiso 0.469(2) 1 calc PR A 1
C56 C 0.1218(7) 1.0266(6) 0.8934(6) 0.0423(5) Uani 0.469(2) 1 d P A 1
H56A H 0.2036 0.9964 0.9086 0.063 Uiso 0.469(2) 1 calc PR A 1
H56B H 0.0779 1.0547 0.9422 0.063 Uiso 0.469(2) 1 calc PR A 1
H56C H 0.1132 1.0815 0.8419 0.063 Uiso 0.469(2) 1 calc PR A 1
C50' C 0.1193(6) 0.9072(6) 0.7868(5) 0.0423(5) Uani 0.531(2) 1 d P A 2
H50' H 0.1057 0.9802 0.7575 0.051 Uiso 0.531(2) 1 calc PR A 2
C51' C 0.0437(6) 0.9095(5) 0.7748(5) 0.0423(5) Uani 0.531(2) 1 d P A 2
H51C H 0.0095 0.9740 0.7329 0.051 Uiso 0.531(2) 1 calc PR A 2
H51D H -0.0021 0.9143 0.8294 0.051 Uiso 0.531(2) 1 calc PR A 2
C52' C 0.0265(5) 0.8249(5) 0.7397(5) 0.0423(5) Uani 0.531(2) 1 d P A 2
H52C H 0.0278 0.7627 0.7835 0.051 Uiso 0.531(2) 1 calc PR A 2
H52D H 0.0732 0.8087 0.6872 0.051 Uiso 0.531(2) 1 calc PR A 2
C53' C -0.1326(5) 0.9309(5) 0.7159(4) 0.0423(5) Uani 0.531(2) 1 d P A 2
H53C H -0.1985 0.9104 0.7453 0.051 Uiso 0.531(2) 1 calc PR A 2
H53D H -0.1379 1.0019 0.7183 0.051 Uiso 0.531(2) 1 calc PR A 2
C54' C -0.0948(6) 0.8987(6) 0.6272(5) 0.0423(5) Uani 0.531(2) 1 d P A 2
H54D H -0.0148 0.8980 0.6142 0.063 Uiso 0.531(2) 1 calc PR A 2
H54E H -0.1453 0.9476 0.5815 0.063 Uiso 0.531(2) 1 calc PR A 2
H54F H -0.1004 0.8303 0.6297 0.063 Uiso 0.531(2) 1 calc PR A 2
C55' C 0.1395(6) 0.9368(5) 0.9081(5) 0.0423(5) Uani 0.531(2) 1 d P A 2
H55C H 0.0830 0.9197 0.9524 0.051 Uiso 0.531(2) 1 calc PR A 2
H55D H 0.2192 0.9050 0.9304 0.051 Uiso 0.531(2) 1 calc PR A 2
C56' C 0.1091(7) 1.0565(6) 0.8694(5) 0.0423(5) Uani 0.531(2) 1 d P A 2
H56D H 0.1758 1.0702 0.8367 0.063 Uiso 0.531(2) 1 calc PR A 2
H56E H 0.0900 1.0941 0.9171 0.063 Uiso 0.531(2) 1 calc PR A 2
H56F H 0.0429 1.0785 0.8306 0.063 Uiso 0.531(2) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_3
C1 Pd1 P1 87.60(7) .
C1 Pd1 P2 87.44(7) .
P1 Pd1 P2 173.25(2) .
C1 Pd1 Br1 178.99(7) .
P1 Pd1 Br1 93.076(19) .
P2 Pd1 Br1 91.95(2) .
C19 P1 C25 106.08(12) .
C19 P1 C13 104.11(12) .
C25 P1 C13 103.81(12) .
C19 P1 Pd1 113.06(9) .
C25 P1 Pd1 113.61(9) .
C13 P1 Pd1 115.15(8) .
C37 P2 C31 106.55(12) .
C37 P2 C43 103.39(13) .
C31 P2 C43 103.05(12) .
C37 P2 Pd1 111.94(9) .
C31 P2 Pd1 115.18(9) .
C43 P2 Pd1 115.55(9) .
C11 N1 C12 123.7(2) .
C11 N1 C49 119.0(2) .
C12 N1 C49 117.3(2) .
C2 C1 C6 120.5(2) .
C2 C1 Pd1 111.04(17) .
C6 C1 Pd1 128.46(17) .
C3 C2 C1 122.2(2) .
C2 C3 C4 119.2(2) .
C2 C3 C12 119.0(2) .
C4 C3 C12 121.7(2) .
C3 C4 C10 118.7(2) .
C3 C4 C5 120.0(2) .
C10 C4 C5 121.2(2) .
C4 C5 C6 119.7(2) .
C4 C5 C7 118.5(2) .
C6 C5 C7 121.8(2) .
C1 C6 C5 118.3(2) .
C1 C6 C7 124.0(2) 2_666
C5 C6 C7 117.7(2) 2_666
C8 C7 C5 117.0(2) .
C8 C7 C6 122.5(2) 2_666
C5 C7 C6 120.4(2) 2_666
C9 C8 C7 123.9(3) .
C10 C9 C8 120.0(2) .
C9 C10 C4 119.3(2) .
C9 C10 C11 119.6(2) .
C4 C10 C11 121.1(2) .
O2 C11 N1 120.2(2) .
O2 C11 C10 122.4(2) .
N1 C11 C10 117.5(2) .
O1 C12 N1 120.2(2) .
O1 C12 C3 122.7(2) .
N1 C12 C3 117.2(2) .
C18 C13 C14 118.8(2) .
C18 C13 P1 121.1(2) .
C14 C13 P1 119.8(2) .
C15 C14 C13 120.6(3) .
C16 C15 C14 120.5(3) .
C17 C16 C15 119.3(3) .
C16 C17 C18 121.1(3) .
C13 C18 C17 119.7(3) .
C20 C19 C24 119.4(3) .
C20 C19 P1 118.9(2) .
C24 C19 P1 121.7(2) .
C21 C20 C19 120.2(3) .
C22 C21 C20 119.9(3) .
C21 C22 C23 120.5(3) .
C22 C23 C24 119.9(3) .
C23 C24 C19 120.1(3) .
C26 C25 C30 118.8(3) .
C26 C25 P1 118.7(2) .
C30 C25 P1 122.6(2) .
C25 C26 C27 120.2(3) .
C28 C27 C26 120.7(3) .
C27 C28 C29 119.6(3) .
C28 C29 C30 120.1(3) .
C29 C30 C25 120.6(3) .
C36 C31 C32 119.1(2) .
C36 C31 P2 119.7(2) .
C32 C31 P2 121.2(2) .
C33 C32 C31 120.3(3) .
C32 C33 C34 120.2(3) .
C35 C34 C33 119.8(3) .
C34 C35 C36 120.6(3) .
C35 C36 C31 120.0(3) .
C42 C37 C38 119.7(3) .
C42 C37 P2 122.8(2) .
C38 C37 P2 117.5(2) .
C39 C38 C37 120.2(3) .
C38 C39 C40 119.5(3) .
C41 C40 C39 120.4(3) .
C40 C41 C42 120.3(3) .
C37 C42 C41 119.8(3) .
C48 C43 C44 118.7(2) .
C48 C43 P2 122.1(2) .
C44 C43 P2 119.0(2) .
C45 C44 C43 120.6(3) .
C46 C45 C44 120.4(3) .
C47 C46 C45 119.6(3) .
C46 C47 C48 120.9(3) .
C43 C48 C47 119.7(3) .
N1 C49 C50 117.2(4) .
N1 C49 C50' 110.1(3) .
C50 C49 C50' 29.3(3) .
C51 C50 C49 114.0(6) .
C51 C50 C55 106.6(6) .
C49 C50 C55 129.4(7) .
C50 C51 C52 125.8(6) .
C51 C52 C53 102.4(6) .
C54 C53 C52 130.7(7) .
C56 C55 C50 116.5(7) .
C51' C50' C49 158.2(8) .
C51' C50' C55' 115.2(7) .
C49 C50' C55' 85.7(4) .
C50' C51' C52' 119.5(8) .
C51' C52' C53' 80.4(4) .
C54' C53' C52' 76.2(4) .
C56' C55' C50' 91.6(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.021(2) .
Pd1 P1 2.3487(7) .
Pd1 P2 2.3493(7) .
Pd1 Br1 2.4999(4) .
P1 C19 1.827(3) .
P1 C25 1.827(3) .
P1 C13 1.834(2) .
P2 C37 1.819(3) .
P2 C31 1.826(3) .
P2 C43 1.842(3) .
N1 C11 1.400(3) .
N1 C12 1.403(3) .
N1 C49 1.475(3) .
O1 C12 1.220(3) .
O2 C11 1.217(3) .
C1 C2 1.400(3) .
C1 C6 1.401(3) .
C2 C3 1.373(3) .
C3 C4 1.407(4) .
C3 C12 1.477(4) .
C4 C10 1.414(3) .
C4 C5 1.427(3) .
C5 C6 1.436(3) .
C5 C7 1.440(3) .
C6 C7 1.475(3) 2_666
C7 C8 1.395(4) .
C7 C6 1.475(3) 2_666
C8 C9 1.382(4) .
C9 C10 1.369(4) .
C10 C11 1.481(4) .
C13 C18 1.391(4) .
C13 C14 1.401(4) .
C14 C15 1.382(4) .
C15 C16 1.381(5) .
C16 C17 1.379(5) .
C17 C18 1.395(4) .
C19 C20 1.389(4) .
C19 C24 1.395(4) .
C20 C21 1.388(4) .
C21 C22 1.377(5) .
C22 C23 1.383(5) .
C23 C24 1.386(4) .
C25 C26 1.388(4) .
C25 C30 1.397(4) .
C26 C27 1.391(4) .
C27 C28 1.377(4) .
C28 C29 1.384(4) .
C29 C30 1.387(4) .
C31 C36 1.392(4) .
C31 C32 1.395(4) .
C32 C33 1.384(4) .
C33 C34 1.385(4) .
C34 C35 1.378(4) .
C35 C36 1.388(4) .
C37 C42 1.389(4) .
C37 C38 1.392(4) .
C38 C39 1.385(4) .
C39 C40 1.386(4) .
C40 C41 1.377(5) .
C41 C42 1.384(4) .
C43 C48 1.392(4) .
C43 C44 1.399(4) .
C44 C45 1.383(4) .
C45 C46 1.376(5) .
C46 C47 1.377(5) .
C47 C48 1.394(4) .
C49 C50 1.467(8) .
C49 C50' 1.623(7) .
C50 C51 1.651(11) .
C50 C55 1.404(10) .
C51 C52 1.553(10) .
C52 C53 1.623(10) .
C53 C54 1.483(11) .
C55 C56 1.419(12) .
C50' C51' 0.926(8) .
C50' C55' 2.043(10) .
C51' C52' 1.461(9) .
C52' C53' 2.000(9) .
C53' C54' 1.517(10) .
C55' C56' 1.564(10) .
