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#$Date: 2022-10-21 01:36:47 +0300 (Fri, 21 Oct 2022) $
#$Revision: 278672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/56/7245692.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_7245692
loop_
_publ_author_name
'Morales-Morales, David'
'Juarez-Garrido, Hugo'
'German-Acacio, Juan Manuel'
'Jaime-Adán, Everardo'
'Barroso-Flores, Joaquín'
'Lara, Victor Hugo'
'Reyes-Martinez, Reyna'
'Toscano, Ruben Alfredo'
'Hernandez Ortega, Simon'
_publ_section_title
;
 Synthesis of a Series of Pd(II) Complexes of the Type
 [Pd(1,10-phen)(SRF)2]·Solvent. An Interesting Case of
 Solvatomorphism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01319C
_journal_year                    2022
_chemical_formula_moiety         '2(C24 H10 F8 N2 Pd S2), C6 H5 Br'
_chemical_formula_sum            'C54 H25 Br F16 N4 Pd2 S4'
_chemical_formula_weight         1454.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.714(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.509(4)
_cell_length_b                   26.431(8)
_cell_length_c                   13.922(4)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.18
_cell_volume                     5057(3)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer 01-670'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.670
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       platty
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         9273
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6341
_reflns_number_total             9273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01319c2.cif
_cod_data_source_block           Compound-4
_cod_original_cell_volume        5057(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245692
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.946
_exptl_absorpt_special_details
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71084   14.499   26.439   13.909   89.988  108.707   89.998
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.15481(3) 0.57703(2) 0.18224(3) 0.03970(14) Uani 1 1 d . . . . .
S101 S 0.31520(13) 0.59693(6) 0.25392(15) 0.0671(5) Uani 1 1 d . . . . .
S102 S 0.11022(12) 0.65987(5) 0.15323(11) 0.0475(4) Uani 1 1 d . . . . .
C101 C 0.3439(4) 0.6515(2) 0.1961(5) 0.0533(16) Uani 1 1 d . . . . .
C102 C 0.3480(5) 0.6525(2) 0.0983(5) 0.0566(16) Uani 1 1 d . . . . .
C103 C 0.3724(5) 0.6944(3) 0.0561(6) 0.071(2) Uani 1 1 d . . . . .
C104 C 0.3954(5) 0.7390(3) 0.1096(7) 0.076(2) Uani 1 1 d . . . . .
H104 H 0.412696 0.767724 0.080766 0.091 Uiso 1 1 calc R U . . .
C105 C 0.3918(5) 0.7396(2) 0.2065(7) 0.068(2) Uani 1 1 d . . . . .
C106 C 0.3677(5) 0.6971(2) 0.2510(6) 0.0618(18) Uani 1 1 d . . . . .
F101 F 0.3246(3) 0.61057(15) 0.0409(3) 0.0834(12) Uani 1 1 d . . . . .
F102 F 0.3773(4) 0.69294(19) -0.0389(4) 0.1034(15) Uani 1 1 d . . . . .
F103 F 0.4115(4) 0.78191(15) 0.2615(4) 0.1093(17) Uani 1 1 d . . . . .
F104 F 0.3672(3) 0.69914(17) 0.3469(3) 0.0909(13) Uani 1 1 d . . . . .
C107 C 0.1246(4) 0.68763(19) 0.2719(4) 0.0385(12) Uani 1 1 d . . . . .
C108 C 0.1381(4) 0.7392(2) 0.2839(5) 0.0483(14) Uani 1 1 d . . . . .
C109 C 0.1461(5) 0.7630(2) 0.3732(5) 0.0552(16) Uani 1 1 d . . . . .
C110 C 0.1425(5) 0.7379(2) 0.4571(5) 0.0573(16) Uani 1 1 d . . . . .
H110 H 0.147807 0.754577 0.517479 0.069 Uiso 1 1 calc R U . . .
C111 C 0.1306(5) 0.6865(2) 0.4469(4) 0.0547(16) Uani 1 1 d . . . . .
C112 C 0.1211(4) 0.6615(2) 0.3586(4) 0.0442(14) Uani 1 1 d . . . . .
F105 F 0.1433(3) 0.76736(12) 0.2047(3) 0.0695(11) Uani 1 1 d . . . . .
F106 F 0.1592(3) 0.81400(13) 0.3774(3) 0.0815(12) Uani 1 1 d . . . . .
F107 F 0.1258(3) 0.65855(16) 0.5271(3) 0.0847(13) Uani 1 1 d . . . . .
F108 F 0.1074(3) 0.61124(11) 0.3561(3) 0.0571(9) Uani 1 1 d . . . . .
N113 N 0.0133(3) 0.54946(16) 0.1255(3) 0.0406(11) Uani 1 1 d . . . . .
C114 C -0.0705(4) 0.5750(2) 0.0884(4) 0.0448(14) Uani 1 1 d . . . . .
H114 H -0.068936 0.610177 0.087707 0.054 Uiso 1 1 calc R U . . .
C115 C -0.1601(5) 0.5504(2) 0.0506(5) 0.0532(16) Uani 1 1 d . . . . .
H115 H -0.217044 0.569287 0.026698 0.064 Uiso 1 1 calc R U . . .
C116 C -0.1644(5) 0.4996(2) 0.0488(4) 0.0521(15) Uani 1 1 d . . . . .
H116 H -0.223678 0.483254 0.020478 0.062 Uiso 1 1 calc R U . . .
C117 C -0.0767(5) 0.4172(2) 0.0927(4) 0.0492(15) Uani 1 1 d . . . . .
H117 H -0.134348 0.399094 0.066371 0.059 Uiso 1 1 calc R U . . .
C118 C 0.0075(5) 0.3924(2) 0.1332(5) 0.0542(16) Uani 1 1 d . . . . .
H118 H 0.006719 0.357219 0.135872 0.065 Uiso 1 1 calc R U . . .
C119 C 0.1887(5) 0.3948(2) 0.2140(5) 0.0563(17) Uani 1 1 d . . . . .
H119 H 0.192487 0.359748 0.218080 0.068 Uiso 1 1 calc R U . . .
C120 C 0.2711(5) 0.4230(2) 0.2484(5) 0.0622(18) Uani 1 1 d . . . . .
H120 H 0.331164 0.407538 0.277799 0.075 Uiso 1 1 calc R U . . .
C121 C 0.2642(5) 0.4758(2) 0.2390(5) 0.0576(17) Uani 1 1 d . . . . .
H121 H 0.321036 0.494834 0.260423 0.069 Uiso 1 1 calc R U . . .
N122 N 0.1807(3) 0.49945(16) 0.2010(3) 0.0421(11) Uani 1 1 d . . . . .
C123 C 0.0081(4) 0.49810(18) 0.1271(4) 0.0355(12) Uani 1 1 d . . . . .
C124 C -0.0785(4) 0.4713(2) 0.0899(4) 0.0423(13) Uani 1 1 d . . . . .
C125 C 0.0984(5) 0.41826(19) 0.1725(4) 0.0438(14) Uani 1 1 d . . . . .
C126 C 0.0980(4) 0.47152(19) 0.1680(4) 0.0392(13) Uani 1 1 d . . . . .
Pd2 Pd 0.26066(3) 0.40164(2) 0.75054(3) 0.03934(14) Uani 1 1 d . . . . .
S201 S 0.13183(12) 0.34740(6) 0.72052(12) 0.0497(4) Uani 1 1 d . . . . .
S202 S 0.36529(12) 0.33446(5) 0.77722(11) 0.0496(4) Uani 1 1 d . . . . .
C201 C 0.3626(4) 0.3041(2) 0.8890(4) 0.0432(13) Uani 1 1 d . . . . .
C202 C 0.3681(4) 0.3292(2) 0.9775(4) 0.0475(14) Uani 1 1 d . . . . .
C203 C 0.3714(5) 0.3055(3) 1.0636(5) 0.0614(18) Uani 1 1 d . . . . .
C204 C 0.3706(5) 0.2538(3) 1.0702(5) 0.070(2) Uani 1 1 d . . . . .
H204 H 0.374283 0.237319 1.130346 0.083 Uiso 1 1 calc R U . . .
C205 C 0.3641(5) 0.2278(2) 0.9839(6) 0.0661(19) Uani 1 1 d . . . . .
C206 C 0.3621(5) 0.2516(2) 0.8949(5) 0.0552(16) Uani 1 1 d . . . . .
F201 F 0.3709(3) 0.38084(13) 0.9783(3) 0.0684(11) Uani 1 1 d . . . . .
F202 F 0.3763(4) 0.33395(16) 1.1465(3) 0.0897(14) Uani 1 1 d . . . . .
F203 F 0.3611(4) 0.17652(15) 0.9836(4) 0.1028(16) Uani 1 1 d . . . . .
F204 F 0.3580(3) 0.22372(14) 0.8147(3) 0.0786(12) Uani 1 1 d . . . . .
C207 C 0.1270(4) 0.3131(2) 0.6117(4) 0.0430(13) Uani 1 1 d . . . . .
C208 C 0.1318(4) 0.2606(2) 0.6108(4) 0.0459(14) Uani 1 1 d . . . . .
C209 C 0.1231(4) 0.2334(2) 0.5230(4) 0.0508(15) Uani 1 1 d . . . . .
C210 C 0.1082(5) 0.2568(2) 0.4324(5) 0.0560(16) Uani 1 1 d . . . . .
H210 H 0.102830 0.238471 0.373884 0.067 Uiso 1 1 calc R U . . .
C211 C 0.1016(5) 0.3081(3) 0.4308(5) 0.0583(17) Uani 1 1 d . . . . .
C212 C 0.1093(5) 0.3358(2) 0.5166(5) 0.0509(15) Uani 1 1 d . . . . .
F205 F 0.1443(3) 0.23516(13) 0.6978(3) 0.0746(12) Uani 1 1 d . . . . .
F206 F 0.1335(3) 0.18290(13) 0.5310(3) 0.0766(12) Uani 1 1 d . . . . .
F207 F 0.0823(4) 0.33330(16) 0.3420(3) 0.0987(15) Uani 1 1 d . . . . .
F208 F 0.1013(3) 0.38641(13) 0.5082(3) 0.0764(12) Uani 1 1 d . . . . .
N213 N 0.1780(4) 0.46743(17) 0.7129(3) 0.0450(11) Uani 1 1 d . . . . .
C214 C 0.0828(5) 0.4717(2) 0.6668(4) 0.0528(15) Uani 1 1 d . . . . .
H214 H 0.044896 0.442594 0.650377 0.063 Uiso 1 1 calc R U . . .
C215 C 0.0377(5) 0.5198(3) 0.6420(5) 0.0653(18) Uani 1 1 d . . . . .
H215 H -0.028972 0.522009 0.609093 0.078 Uiso 1 1 calc R U . . .
C216 C 0.0919(6) 0.5625(3) 0.6663(5) 0.070(2) Uani 1 1 d . . . . .
H216 H 0.062609 0.593964 0.648975 0.084 Uiso 1 1 calc R U . . .
C217 C 0.2562(7) 0.6017(2) 0.7484(6) 0.072(2) Uani 1 1 d . . . . .
H217 H 0.230609 0.634266 0.736382 0.086 Uiso 1 1 calc R U . . .
C218 C 0.3516(7) 0.5957(2) 0.7941(6) 0.073(2) Uani 1 1 d . . . . .
H218 H 0.390719 0.624212 0.814248 0.088 Uiso 1 1 calc R U . . .
C219 C 0.4942(6) 0.5380(3) 0.8561(5) 0.074(2) Uani 1 1 d . . . . .
H219 H 0.537176 0.565039 0.875269 0.088 Uiso 1 1 calc R U . . .
C220 C 0.5285(5) 0.4904(3) 0.8703(6) 0.075(2) Uani 1 1 d . . . . .
H220 H 0.594552 0.484626 0.901778 0.090 Uiso 1 1 calc R U . . .
C221 C 0.4652(5) 0.4497(2) 0.8381(5) 0.0585(17) Uani 1 1 d . . . . .
H22B H 0.490393 0.417008 0.846019 0.070 Uiso 1 1 calc R U . . .
N222 N 0.3696(4) 0.45622(17) 0.7962(3) 0.0452(11) Uani 1 1 d . . . . .
C223 C 0.2323(5) 0.5104(2) 0.7367(4) 0.0473(15) Uani 1 1 d . . . . .
C224 C 0.1925(6) 0.5593(2) 0.7176(5) 0.0570(17) Uani 1 1 d . . . . .
C226 C 0.3335(5) 0.5044(2) 0.7834(4) 0.0459(14) Uani 1 1 d . . . . .
C227 C 0.3947(6) 0.5472(2) 0.8127(5) 0.0614(18) Uani 1 1 d . . . . .
Br1 Br 0.4699(3) 0.6092(2) 0.5962(6) 0.1037(13) Uani 0.516(12) 1 d D U P A 1
C1 C 0.3969(10) 0.5503(5) 0.559(3) 0.084(2) Uani 0.516(12) 1 d D U P A 1
C2 C 0.4370(10) 0.5039(4) 0.590(2) 0.086(3) Uani 0.516(12) 1 d D U P A 1
H2 H 0.501309 0.501757 0.632267 0.103 Uiso 0.516(12) 1 calc R U P A 1
C3 C 0.3830(12) 0.4599(5) 0.5600(17) 0.089(3) Uani 0.516(12) 1 d D U P A 1
H3 H 0.411523 0.428131 0.576268 0.106 Uiso 0.516(12) 1 calc R U P A 1
C4 C 0.2863(11) 0.4649(6) 0.5054(16) 0.089(3) Uani 0.516(12) 1 d D U P A 1
H4 H 0.249142 0.435800 0.484583 0.107 Uiso 0.516(12) 1 calc R U P A 1
C5 C 0.2425(9) 0.5111(6) 0.4803(15) 0.094(3) Uani 0.516(12) 1 d D U P A 1
H5 H 0.176747 0.513524 0.443142 0.113 Uiso 0.516(12) 1 calc R U P A 1
C6 C 0.2988(8) 0.5540(5) 0.5120(16) 0.088(3) Uani 0.516(12) 1 d D U P A 1
H6 H 0.269440 0.585715 0.500783 0.105 Uiso 0.516(12) 1 calc R U P A 1
Br1B Br 0.4387(8) 0.6064(2) 0.5732(7) 0.147(2) Uani 0.484(12) 1 d D U P A 2
C1B C 0.3915(10) 0.5405(5) 0.556(3) 0.084(2) Uani 0.484(12) 1 d D U P A 2
C2B C 0.4543(10) 0.5007(4) 0.588(3) 0.088(3) Uani 0.484(12) 1 d D U P A 2
H2B H 0.520529 0.506945 0.617341 0.106 Uiso 0.484(12) 1 calc R U P A 2
C3B C 0.4212(12) 0.4512(4) 0.5774(18) 0.087(3) Uani 0.484(12) 1 d D U P A 2
H3B H 0.463336 0.424324 0.602300 0.104 Uiso 0.484(12) 1 calc R U P A 2
C4B C 0.3239(10) 0.4434(6) 0.5289(15) 0.084(3) Uani 0.484(12) 1 d D U P A 2
H4B H 0.300696 0.410315 0.520273 0.101 Uiso 0.484(12) 1 calc R U P A 2
C5B C 0.2595(10) 0.4821(6) 0.4927(17) 0.088(3) Uani 0.484(12) 1 d D U P A 2
H5B H 0.193556 0.475737 0.461278 0.105 Uiso 0.484(12) 1 calc R U P A 2
C6B C 0.2959(9) 0.5312(6) 0.5043(17) 0.091(3) Uani 0.484(12) 1 d D U P A 2
H6B H 0.254524 0.558079 0.476450 0.110 Uiso 0.484(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N113 Pd1 N122 79.58(18) . . ?
N113 Pd1 S101 172.40(13) . . ?
N122 Pd1 S101 93.13(14) . . ?
N113 Pd1 S102 94.57(13) . . ?
N122 Pd1 S102 174.12(13) . . ?
S101 Pd1 S102 92.73(6) . . ?
C101 S101 Pd1 110.2(2) . . ?
C107 S102 Pd1 107.00(18) . . ?
C102 C101 C106 116.0(6) . . ?
C102 C101 S101 123.7(5) . . ?
C106 C101 S101 120.3(6) . . ?
F101 C102 C103 117.9(6) . . ?
F101 C102 C101 119.3(6) . . ?
C103 C102 C101 122.8(6) . . ?
F102 C103 C102 120.3(7) . . ?
F102 C103 C104 118.4(7) . . ?
C102 C103 C104 121.2(7) . . ?
C105 C104 C103 117.7(7) . . ?
F103 C105 C104 120.6(7) . . ?
F103 C105 C106 117.6(8) . . ?
C104 C105 C106 121.8(7) . . ?
F104 C106 C105 119.8(6) . . ?
F104 C106 C101 119.8(6) . . ?
C105 C106 C101 120.4(7) . . ?
C108 C107 C112 115.1(5) . . ?
C108 C107 S102 119.7(4) . . ?
C112 C107 S102 125.2(4) . . ?
F105 C108 C109 118.6(5) . . ?
F105 C108 C107 119.2(5) . . ?
C109 C108 C107 122.2(6) . . ?
C110 C109 F106 119.3(6) . . ?
C110 C109 C108 122.9(5) . . ?
F106 C109 C108 117.8(6) . . ?
C109 C110 C111 115.6(6) . . ?
F107 C111 C112 117.4(6) . . ?
F107 C111 C110 119.5(6) . . ?
C112 C111 C110 123.1(6) . . ?
F108 C112 C111 118.4(5) . . ?
F108 C112 C107 120.6(5) . . ?
C111 C112 C107 121.0(5) . . ?
C114 N113 C123 117.4(5) . . ?
C114 N113 Pd1 129.2(4) . . ?
C123 N113 Pd1 113.4(4) . . ?
N113 C114 C115 122.0(5) . . ?
C116 C115 C114 120.2(6) . . ?
C115 C116 C124 119.6(6) . . ?
C118 C117 C124 120.4(6) . . ?
C117 C118 C125 122.1(5) . . ?
C120 C119 C125 120.4(6) . . ?
C119 C120 C121 118.9(6) . . ?
N122 C121 C120 122.7(6) . . ?
C121 N122 C126 118.5(5) . . ?
C121 N122 Pd1 128.6(4) . . ?
C126 N122 Pd1 112.9(4) . . ?
N113 C123 C124 123.5(5) . . ?
N113 C123 C126 116.7(5) . . ?
C124 C123 C126 119.9(5) . . ?
C123 C124 C116 117.2(5) . . ?
C123 C124 C117 119.6(5) . . ?
C116 C124 C117 123.3(5) . . ?
C119 C125 C126 116.8(5) . . ?
C119 C125 C118 125.1(5) . . ?
C126 C125 C118 118.1(5) . . ?
N122 C126 C125 122.6(5) . . ?
N122 C126 C123 117.5(5) . . ?
C125 C126 C123 119.9(5) . . ?
N213 Pd2 N222 79.50(19) . . ?
N213 Pd2 S201 96.13(14) . . ?
N222 Pd2 S201 170.52(13) . . ?
N213 Pd2 S202 171.07(13) . . ?
N222 Pd2 S202 95.10(14) . . ?
S201 Pd2 S202 90.22(6) . . ?
C207 S201 Pd2 106.68(19) . . ?
C201 S202 Pd2 107.18(19) . . ?
C202 C201 C206 115.2(5) . . ?
C202 C201 S202 124.0(4) . . ?
C206 C201 S202 120.6(5) . . ?
C203 C202 F201 117.8(5) . . ?
C203 C202 C201 123.5(6) . . ?
F201 C202 C201 118.7(5) . . ?
C202 C203 F202 118.6(6) . . ?
C202 C203 C204 121.8(6) . . ?
F202 C203 C204 119.6(6) . . ?
C205 C204 C203 116.4(6) . . ?
F203 C205 C204 120.0(6) . . ?
F203 C205 C206 117.4(6) . . ?
C204 C205 C206 122.6(6) . . ?
F204 C206 C205 119.1(5) . . ?
F204 C206 C201 120.3(6) . . ?
C205 C206 C201 120.5(6) . . ?
C208 C207 C212 114.5(5) . . ?
C208 C207 S201 122.5(4) . . ?
C212 C207 S201 122.8(4) . . ?
F205 C208 C209 118.8(5) . . ?
F205 C208 C207 119.0(5) . . ?
C209 C208 C207 122.3(5) . . ?
F206 C209 C210 120.6(5) . . ?
F206 C209 C208 117.7(5) . . ?
C210 C209 C208 121.6(5) . . ?
C209 C210 C211 117.4(6) . . ?
F207 C211 C210 119.9(6) . . ?
F207 C211 C212 118.0(6) . . ?
C210 C211 C212 122.0(6) . . ?
F208 C212 C211 118.2(5) . . ?
F208 C212 C207 119.6(5) . . ?
C211 C212 C207 122.3(5) . . ?
C214 N213 C223 118.6(5) . . ?
C214 N213 Pd2 128.2(4) . . ?
C223 N213 Pd2 113.2(4) . . ?
N213 C214 C215 121.3(6) . . ?
C216 C215 C214 120.0(7) . . ?
C215 C216 C224 120.1(6) . . ?
C218 C217 C224 121.4(6) . . ?
C217 C218 C227 121.7(7) . . ?
C220 C219 C227 120.7(6) . . ?
C219 C220 C221 120.1(7) . . ?
N222 C221 C220 121.8(6) . . ?
C221 N222 C226 118.7(5) . . ?
C221 N222 Pd2 128.7(4) . . ?
C226 N222 Pd2 112.6(4) . . ?
N213 C223 C224 123.4(6) . . ?
N213 C223 C226 117.0(5) . . ?
C224 C223 C226 119.6(6) . . ?
C223 C224 C216 116.6(6) . . ?
C223 C224 C217 118.6(7) . . ?
C216 C224 C217 124.8(6) . . ?
N222 C226 C223 117.6(5) . . ?
N222 C226 C227 121.9(6) . . ?
C223 C226 C227 120.5(5) . . ?
C219 C227 C218 125.0(7) . . ?
C219 C227 C226 116.8(6) . . ?
C218 C227 C226 118.2(7) . . ?
C2 C1 C6 119.2(11) . . ?
C2 C1 Br1 121.2(7) . . ?
C6 C1 Br1 119.1(7) . . ?
C1 C2 C3 121.0(10) . . ?
C4 C3 C2 117.6(11) . . ?
C5 C4 C3 122.5(14) . . ?
C4 C5 C6 118.1(11) . . ?
C1 C6 C5 120.8(10) . . ?
C6B C1B C2B 119.4(11) . . ?
C6B C1B Br1B 120.3(8) . . ?
C2B C1B Br1B 120.0(7) . . ?
C1B C2B C3B 121.2(10) . . ?
C4B C3B C2B 117.6(11) . . ?
C5B C4B C3B 122.8(14) . . ?
C4B C5B C6B 117.8(11) . . ?
C1B C6B C5B 120.8(10) . . ?
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 N113 2.081(5) . ?
Pd1 N122 2.086(4) . ?
Pd1 S101 2.2797(19) . ?
Pd1 S102 2.2822(16) . ?
S101 C101 1.766(6) . ?
S102 C107 1.758(6) . ?
C101 C102 1.383(9) . ?
C101 C106 1.408(8) . ?
C102 F101 1.344(7) . ?
C102 C103 1.354(9) . ?
C103 F102 1.348(8) . ?
C103 C104 1.377(10) . ?
C104 C105 1.366(10) . ?
C105 F103 1.333(8) . ?
C105 C106 1.383(9) . ?
C106 F104 1.339(8) . ?
C107 C108 1.379(7) . ?
C107 C112 1.406(7) . ?
C108 F105 1.353(7) . ?
C108 C109 1.364(8) . ?
C109 C110 1.358(9) . ?
C109 F106 1.360(6) . ?
C110 C111 1.373(9) . ?
C111 F107 1.358(7) . ?
C111 C112 1.362(8) . ?
C112 F108 1.342(6) . ?
N113 C114 1.341(7) . ?
N113 C123 1.360(6) . ?
C114 C115 1.396(8) . ?
C115 C116 1.345(8) . ?
C116 C124 1.408(8) . ?
C117 C118 1.341(9) . ?
C117 C124 1.431(8) . ?
C118 C125 1.430(9) . ?
C119 C120 1.359(9) . ?
C119 C125 1.395(9) . ?
C120 C121 1.401(9) . ?
C121 N122 1.315(7) . ?
N122 C126 1.357(7) . ?
C123 C124 1.390(7) . ?
C123 C126 1.429(8) . ?
C125 C126 1.409(7) . ?
Pd2 N213 2.082(5) . ?
Pd2 N222 2.083(5) . ?
Pd2 S201 2.2854(16) . ?
Pd2 S202 2.2878(16) . ?
S201 C207 1.748(6) . ?
S202 C201 1.762(6) . ?
C201 C202 1.379(7) . ?
C201 C206 1.392(8) . ?
C202 C203 1.339(8) . ?
C202 F201 1.366(6) . ?
C203 F202 1.359(7) . ?
C203 C204 1.371(9) . ?
C204 C205 1.360(9) . ?
C205 F203 1.356(7) . ?
C205 C206 1.381(9) . ?
C206 F204 1.323(7) . ?
C207 C208 1.390(8) . ?
C207 C212 1.399(7) . ?
C208 F205 1.345(6) . ?
C208 C209 1.389(8) . ?
C209 F206 1.344(6) . ?
C209 C210 1.359(8) . ?
C210 C211 1.360(9) . ?
C211 F207 1.352(7) . ?
C211 C212 1.374(8) . ?
C212 F208 1.345(6) . ?
N213 C214 1.328(7) . ?
N213 C223 1.360(7) . ?
C214 C215 1.422(9) . ?
C215 C216 1.354(10) . ?
C216 C224 1.406(10) . ?
C217 C218 1.334(10) . ?
C217 C224 1.430(10) . ?
C218 C227 1.414(10) . ?
C219 C220 1.344(10) . ?
C219 C227 1.396(10) . ?
C220 C221 1.391(9) . ?
C221 N222 1.332(8) . ?
N222 C226 1.366(7) . ?
C223 C224 1.406(8) . ?
C223 C226 1.411(8) . ?
C226 C227 1.416(9) . ?
Br1 C1 1.859(11) . ?
C1 C2 1.367(10) . ?
C1 C6 1.367(10) . ?
C2 C3 1.391(11) . ?
C3 C4 1.371(11) . ?
C4 C5 1.369(11) . ?
C5 C6 1.385(11) . ?
Br1B C1B 1.859(11) . ?
C1B C6B 1.365(10) . ?
C1B C2B 1.370(10) . ?
C2B C3B 1.383(11) . ?
C3B C4B 1.371(11) . ?
C4B C5B 1.368(11) . ?
C5B C6B 1.392(11) . ?
