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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/7/24/56/7245695.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_7245695
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 Cl'
_chemical_formula_sum            'C54 H25 Cl F16 N4 Pd2 S4'
_chemical_formula_weight         1410.27
_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                 91.256(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.327(5)
_cell_length_b                   26.002(9)
_cell_length_c                   13.617(5)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.19
_cell_volume                     5072(3)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_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 0.989
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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            55026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.649
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6579
_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    1.847
_exptl_crystal_description       prism
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+3.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7182
_reflns_number_total             9498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01319c2.cif
_cod_data_source_block           Compound-3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245695
_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   0.758
_shelx_estimated_absorpt_t_max   0.909
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 0.15799(2) 0.62210(2) 0.35784(2) 0.04738(9) Uani 1 1 d . . . . .
S101 S 0.15906(7) 0.70530(4) 0.41423(8) 0.0589(3) Uani 1 1 d . . . . .
S102 S 0.18654(7) 0.65002(4) 0.20185(8) 0.0650(3) Uani 1 1 d . . . . .
C101 C 0.0485(3) 0.73155(13) 0.3908(3) 0.0487(8) Uani 1 1 d . . . . .
C102 C -0.0346(3) 0.70420(13) 0.3780(3) 0.0510(9) Uani 1 1 d . . . . .
C103 C -0.1191(3) 0.72771(16) 0.3622(3) 0.0634(10) Uani 1 1 d . . . . .
C104 C -0.1278(3) 0.78007(18) 0.3585(3) 0.0722(12) Uani 1 1 d . . . . .
H104 H -0.185343 0.795936 0.347869 0.087 Uiso 1 1 calc R U . . .
C105 C -0.0477(4) 0.80767(15) 0.3712(3) 0.0719(12) Uani 1 1 d . . . . .
C106 C 0.0375(3) 0.78530(14) 0.3860(3) 0.0620(10) Uani 1 1 d . . . . .
F101 F -0.03293(15) 0.65233(8) 0.38171(18) 0.0673(6) Uani 1 1 d . . . . .
F102 F -0.19491(17) 0.69733(11) 0.3488(2) 0.0938(8) Uani 1 1 d . . . . .
F103 F -0.0512(2) 0.85987(9) 0.3691(2) 0.1103(10) Uani 1 1 d . . . . .
F104 F 0.1136(2) 0.81494(9) 0.3967(2) 0.0898(8) Uani 1 1 d . . . . .
C107 C 0.0803(3) 0.67982(15) 0.1670(3) 0.0560(9) Uani 1 1 d . . . . .
C108 C -0.0001(3) 0.65135(15) 0.1500(3) 0.0659(11) Uani 1 1 d . . . . .
C109 C -0.0837(3) 0.67460(18) 0.1248(4) 0.0764(13) Uani 1 1 d . . . . .
C110 C -0.0915(3) 0.72688(18) 0.1154(3) 0.0709(12) Uani 1 1 d . . . . .
H110 H -0.148034 0.742341 0.098066 0.085 Uiso 1 1 calc R U . . .
C111 C -0.0131(3) 0.75518(15) 0.1324(3) 0.0614(10) Uani 1 1 d . . . . .
C112 C 0.0717(3) 0.73274(15) 0.1565(3) 0.0580(10) Uani 1 1 d . . . . .
F105 F 0.00123(19) 0.59989(9) 0.1602(2) 0.0920(8) Uani 1 1 d . . . . .
F106 F -0.1590(2) 0.64424(12) 0.1101(3) 0.1256(13) Uani 1 1 d . . . . .
F107 F -0.01805(19) 0.80700(9) 0.1258(2) 0.0847(8) Uani 1 1 d . . . . .
F108 F 0.14531(17) 0.76340(9) 0.17436(19) 0.0805(7) Uani 1 1 d . . . . .
N113 N 0.14289(19) 0.58981(10) 0.4980(2) 0.0457(7) Uani 1 1 d . . . . .
C114 C 0.1423(3) 0.61297(14) 0.5842(3) 0.0564(9) Uani 1 1 d . . . . .
H114 H 0.149561 0.648491 0.586591 0.068 Uiso 1 1 calc R U . . .
C115 C 0.1312(3) 0.58598(16) 0.6722(3) 0.0648(11) Uani 1 1 d . . . . .
H115 H 0.131389 0.603460 0.731750 0.078 Uiso 1 1 calc R U . . .
C116 C 0.1200(3) 0.53424(16) 0.6699(3) 0.0631(10) Uani 1 1 d . . . . .
H116 H 0.111777 0.516147 0.728014 0.076 Uiso 1 1 calc R U . . .
C117 C 0.1107(3) 0.45356(15) 0.5693(3) 0.0631(10) Uani 1 1 d . . . . .
H117 H 0.101599 0.433556 0.624876 0.076 Uiso 1 1 calc R U . . .
C118 C 0.1137(3) 0.43061(15) 0.4821(3) 0.0611(10) Uani 1 1 d . . . . .
H118 H 0.107106 0.395083 0.478282 0.073 Uiso 1 1 calc R U . . .
C119 C 0.1297(3) 0.43759(15) 0.2999(3) 0.0634(11) Uani 1 1 d . . . . .
H119 H 0.122809 0.402281 0.291520 0.076 Uiso 1 1 calc R U . . .
C120 C 0.1425(3) 0.46845(16) 0.2211(3) 0.0676(11) Uani 1 1 d . . . . .
H120 H 0.144345 0.454373 0.158362 0.081 Uiso 1 1 calc R U . . .
C121 C 0.1529(3) 0.52144(15) 0.2342(3) 0.0614(10) Uani 1 1 d . . . . .
H121 H 0.161470 0.541984 0.179247 0.074 Uiso 1 1 calc R U . . .
N122 N 0.15117(19) 0.54354(11) 0.3213(2) 0.0485(7) Uani 1 1 d . . . . .
C123 C 0.1338(2) 0.53744(12) 0.4951(3) 0.0442(8) Uani 1 1 d . . . . .
C124 C 0.1209(2) 0.50809(14) 0.5803(3) 0.0519(9) Uani 1 1 d . . . . .
C125 C 0.1268(2) 0.45934(13) 0.3944(3) 0.0507(9) Uani 1 1 d . . . . .
C126 C 0.1368(2) 0.51319(12) 0.4017(3) 0.0440(8) Uani 1 1 d . . . . .
Pd2 Pd 0.35194(2) 0.38315(2) 0.34088(2) 0.05079(9) Uani 1 1 d . . . . .
S201 S 0.31582(7) 0.30017(4) 0.38157(10) 0.0702(3) Uani 1 1 d . . . . .
S202 S 0.35380(8) 0.36055(4) 0.17782(9) 0.0689(3) Uani 1 1 d . . . . .
C201 C 0.4200(3) 0.26527(13) 0.3933(3) 0.0529(9) Uani 1 1 d . . . . .
C202 C 0.5075(3) 0.28579(14) 0.4099(3) 0.0577(9) Uani 1 1 d . . . . .
C203 C 0.5865(3) 0.25641(19) 0.4177(3) 0.0689(11) Uani 1 1 d . . . . .
C204 C 0.5826(4) 0.2036(2) 0.4097(4) 0.0842(15) Uani 1 1 d . . . . .
H204 H 0.636038 0.183388 0.415094 0.101 Uiso 1 1 calc R U . . .
C205 C 0.4966(4) 0.18252(17) 0.3935(4) 0.0842(14) Uani 1 1 d . . . . .
C206 C 0.4163(3) 0.21159(15) 0.3858(3) 0.0678(11) Uani 1 1 d . . . . .
F201 F 0.51808(16) 0.33739(8) 0.41990(19) 0.0753(7) Uani 1 1 d . . . . .
F202 F 0.66878(19) 0.28034(13) 0.4324(2) 0.1088(10) Uani 1 1 d . . . . .
F203 F 0.4881(3) 0.13083(10) 0.3850(3) 0.1348(14) Uani 1 1 d . . . . .
F204 F 0.3350(2) 0.18814(9) 0.3693(3) 0.1039(10) Uani 1 1 d . . . . .
C207 C 0.4587(3) 0.32517(15) 0.1756(3) 0.0566(9) Uani 1 1 d . . . . .
C208 C 0.5451(3) 0.34776(15) 0.1931(3) 0.0622(10) Uani 1 1 d . . . . .
C209 C 0.6266(3) 0.32033(19) 0.1947(3) 0.0715(12) Uani 1 1 d . . . . .
C210 C 0.6269(3) 0.26820(19) 0.1779(3) 0.0769(13) Uani 1 1 d . . . . .
H210 H 0.682127 0.249398 0.179542 0.092 Uiso 1 1 calc R U . . .
C211 C 0.5426(4) 0.24503(17) 0.1586(3) 0.0709(12) Uani 1 1 d . . . . .
C212 C 0.4607(3) 0.27224(16) 0.1571(3) 0.0637(11) Uani 1 1 d . . . . .
F205 F 0.54922(17) 0.39854(9) 0.2124(2) 0.0828(7) Uani 1 1 d . . . . .
F206 F 0.70701(18) 0.34518(12) 0.2161(3) 0.1071(10) Uani 1 1 d . . . . .
F207 F 0.5387(2) 0.19381(10) 0.1425(2) 0.0994(9) Uani 1 1 d . . . . .
F208 F 0.38014(18) 0.24690(10) 0.1395(2) 0.0867(8) Uani 1 1 d . . . . .
N213 N 0.3526(2) 0.41039(12) 0.4852(3) 0.0587(8) Uani 1 1 d . . . . .
C214 C 0.3439(3) 0.3844(2) 0.5683(4) 0.0785(13) Uani 1 1 d . . . . .
H214 H 0.336544 0.348888 0.566241 0.094 Uiso 1 1 calc R U . . .
C215 C 0.3456(4) 0.4100(3) 0.6598(4) 0.1020(19) Uani 1 1 d . . . . .
H215 H 0.340534 0.391523 0.717911 0.122 Uiso 1 1 calc R U . . .
C216 C 0.3547(4) 0.4622(3) 0.6619(5) 0.103(2) Uani 1 1 d . . . . .
H216 H 0.354851 0.478913 0.722217 0.123 Uiso 1 1 calc R U . . .
C217 C 0.3742(3) 0.5468(2) 0.5720(5) 0.0959(19) Uani 1 1 d . . . . .
H217 H 0.375680 0.566076 0.629487 0.115 Uiso 1 1 calc R U . . .
C218 C 0.3819(4) 0.5706(2) 0.4854(5) 0.0967(18) Uani 1 1 d . . . . .
H218 H 0.385728 0.606289 0.484564 0.116 Uiso 1 1 calc R U . . .
C219 C 0.3958(3) 0.56694(18) 0.3048(5) 0.0883(16) Uani 1 1 d . . . . .
H219 H 0.402978 0.602404 0.300268 0.106 Uiso 1 1 calc R U . . .
C220 C 0.3966(4) 0.53813(18) 0.2229(5) 0.0931(16) Uani 1 1 d . . . . .
H220 H 0.404330 0.553361 0.161841 0.112 Uiso 1 1 calc R U . . .
C221 C 0.3858(3) 0.48528(16) 0.2310(4) 0.0742(12) Uani 1 1 d . . . . .
H221 H 0.386656 0.465696 0.173842 0.089 Uiso 1 1 calc R U . . .
N222 N 0.3744(2) 0.46114(11) 0.3158(3) 0.0577(8) Uani 1 1 d . . . . .
C223 C 0.3635(2) 0.46299(15) 0.4895(3) 0.0611(11) Uani 1 1 d . . . . .
C224 C 0.3636(3) 0.4909(2) 0.5778(4) 0.0829(15) Uani 1 1 d . . . . .
C225 C 0.3844(3) 0.54420(16) 0.3968(4) 0.0749(14) Uani 1 1 d . . . . .
C226 C 0.3738(2) 0.48932(14) 0.3985(3) 0.0586(10) Uani 1 1 d . . . . .
Cl1 Cl 0.0850(4) 0.5509(2) 0.9390(4) 0.172(2) Uani 0.513(4) 1 d D U P A 1
C301 C 0.1952(5) 0.5251(4) 0.9472(9) 0.126(2) Uani 0.513(4) 1 d D U P A 1
C302 C 0.2033(7) 0.4731(4) 0.943(3) 0.130(2) Uani 0.513(4) 1 d D U P A 1
H302 H 0.150452 0.452594 0.935678 0.156 Uiso 0.513(4) 1 calc R U P A 1
C303 C 0.2906(9) 0.4513(4) 0.9481(10) 0.139(2) Uani 0.513(4) 1 d D U P A 1
H303 H 0.298190 0.416056 0.939777 0.167 Uiso 0.513(4) 1 calc R U P A 1
C304 C 0.3659(8) 0.4823(5) 0.9659(14) 0.150(3) Uani 0.513(4) 1 d D U P A 1
H304 H 0.422765 0.467706 0.984985 0.181 Uiso 0.513(4) 1 calc R U P A 1
C305 C 0.3587(7) 0.5345(5) 0.9561(10) 0.143(2) Uani 0.513(4) 1 d D U P A 1
H305 H 0.411992 0.554675 0.951055 0.171 Uiso 0.513(4) 1 calc R U P A 1
C306 C 0.2717(8) 0.5566(4) 0.954(3) 0.132(2) Uani 0.513(4) 1 d D U P A 1
H306 H 0.264936 0.592118 0.956568 0.158 Uiso 0.513(4) 1 calc R U P A 1
Cl2 Cl 0.4051(4) 0.4799(3) 0.9404(5) 0.210(3) Uani 0.487(4) 1 d D U P A 2
C401 C 0.2938(5) 0.5042(4) 0.9476(10) 0.132(2) Uani 0.487(4) 1 d D U P A 2
C402 C 0.2860(7) 0.5563(4) 0.958(3) 0.131(2) Uani 0.487(4) 1 d D U P A 2
H402 H 0.338983 0.576936 0.962933 0.157 Uiso 0.487(4) 1 calc R U P A 2
C403 C 0.1991(9) 0.5775(4) 0.9607(10) 0.131(2) Uani 0.487(4) 1 d D U P A 2
H403 H 0.192069 0.613064 0.961465 0.157 Uiso 0.487(4) 1 calc R U P A 2
C404 C 0.1226(8) 0.5466(5) 0.9623(16) 0.141(3) Uani 0.487(4) 1 d D U P A 2
H404 H 0.064527 0.560733 0.975455 0.169 Uiso 0.487(4) 1 calc R U P A 2
C405 C 0.1299(7) 0.4952(5) 0.9450(10) 0.138(2) Uani 0.487(4) 1 d D U P A 2
H405 H 0.076915 0.475385 0.932566 0.166 Uiso 0.487(4) 1 calc R U P A 2
C406 C 0.2173(8) 0.4731(4) 0.946(3) 0.134(2) Uani 0.487(4) 1 d D U P A 2
H406 H 0.223965 0.437558 0.946380 0.161 Uiso 0.487(4) 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'
Cl Cl 0.1484 0.1585 '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 79.71(11) . . ?
N113 Pd1 S102 173.47(8) . . ?
N122 Pd1 S102 95.56(9) . . ?
N113 Pd1 S101 94.18(8) . . ?
N122 Pd1 S101 173.67(9) . . ?
S102 Pd1 S101 90.66(4) . . ?
C101 S101 Pd1 107.92(12) . . ?
C107 S102 Pd1 102.61(12) . . ?
C102 C101 C106 114.0(3) . . ?
C102 C101 S101 126.2(3) . . ?
C106 C101 S101 119.8(3) . . ?
F101 C102 C103 117.8(3) . . ?
F101 C102 C101 119.4(3) . . ?
C103 C102 C101 122.8(3) . . ?
F102 C103 C104 120.2(4) . . ?
F102 C103 C102 117.7(4) . . ?
C104 C103 C102 122.0(4) . . ?
C105 C104 C103 116.3(4) . . ?
F103 C105 C104 119.6(4) . . ?
F103 C105 C106 117.5(4) . . ?
C104 C105 C106 122.9(4) . . ?
F104 C106 C105 119.6(4) . . ?
F104 C106 C101 118.4(4) . . ?
C105 C106 C101 122.0(4) . . ?
C108 C107 C112 116.2(4) . . ?
C108 C107 S102 121.3(3) . . ?
C112 C107 S102 122.5(3) . . ?
F105 C108 C109 118.2(4) . . ?
F105 C108 C107 120.3(4) . . ?
C109 C108 C107 121.5(4) . . ?
F106 C109 C110 120.2(4) . . ?
F106 C109 C108 117.9(4) . . ?
C110 C109 C108 121.8(4) . . ?
C111 C110 C109 117.1(4) . . ?
F107 C111 C110 119.1(4) . . ?
F107 C111 C112 118.8(4) . . ?
C110 C111 C112 122.1(4) . . ?
F108 C112 C111 118.4(4) . . ?
F108 C112 C107 120.2(4) . . ?
C111 C112 C107 121.3(4) . . ?
C114 N113 C123 118.5(3) . . ?
C114 N113 Pd1 129.0(2) . . ?
C123 N113 Pd1 112.5(2) . . ?
N113 C114 C115 122.4(4) . . ?
C116 C115 C114 119.6(4) . . ?
C115 C116 C124 120.0(4) . . ?
C118 C117 C124 122.1(4) . . ?
C117 C118 C125 121.4(4) . . ?
C120 C119 C125 119.6(4) . . ?
C119 C120 C121 119.9(4) . . ?
N122 C121 C120 122.8(4) . . ?
C121 N122 C126 118.3(3) . . ?
C121 N122 Pd1 129.3(3) . . ?
C126 N122 Pd1 112.2(2) . . ?
N113 C123 C124 122.1(3) . . ?
N113 C123 C126 117.5(3) . . ?
C124 C123 C126 120.4(3) . . ?
C116 C124 C123 117.5(3) . . ?
C116 C124 C117 124.8(4) . . ?
C123 C124 C117 117.8(4) . . ?
C119 C125 C126 117.2(4) . . ?
C119 C125 C118 124.3(3) . . ?
C126 C125 C118 118.5(3) . . ?
N122 C126 C125 122.2(3) . . ?
N122 C126 C123 117.9(3) . . ?
C125 C126 C123 119.9(3) . . ?
N222 Pd2 N213 80.03(13) . . ?
N222 Pd2 S201 173.62(10) . . ?
N213 Pd2 S201 95.06(10) . . ?
N222 Pd2 S202 94.88(10) . . ?
N213 Pd2 S202 174.90(10) . . ?
S201 Pd2 S202 90.03(5) . . ?
C201 S201 Pd2 108.29(13) . . ?
C207 S202 Pd2 100.25(13) . . ?
C202 C201 C206 115.5(4) . . ?
C202 C201 S201 125.8(3) . . ?
C206 C201 S201 118.6(3) . . ?
F201 C202 C203 117.0(4) . . ?
F201 C202 C201 119.9(3) . . ?
C203 C202 C201 123.1(4) . . ?
F202 C203 C202 118.3(4) . . ?
F202 C203 C204 120.5(4) . . ?
C202 C203 C204 121.2(4) . . ?
C205 C204 C203 116.7(4) . . ?
F203 C205 C204 119.5(5) . . ?
F203 C205 C206 117.7(5) . . ?
C204 C205 C206 122.8(4) . . ?
F204 C206 C205 119.2(4) . . ?
F204 C206 C201 120.1(4) . . ?
C205 C206 C201 120.7(4) . . ?
C208 C207 C212 115.1(4) . . ?
C208 C207 S202 122.3(3) . . ?
C212 C207 S202 122.6(3) . . ?
F205 C208 C209 118.3(4) . . ?
F205 C208 C207 118.9(4) . . ?
C209 C208 C207 122.8(4) . . ?
F206 C209 C208 118.6(4) . . ?
F206 C209 C210 120.3(4) . . ?
C208 C209 C210 121.1(4) . . ?
C211 C210 C209 117.4(4) . . ?
F207 C211 C212 118.3(4) . . ?
F207 C211 C210 119.9(4) . . ?
C212 C211 C210 121.8(4) . . ?
F208 C212 C211 118.7(4) . . ?
F208 C212 C207 119.4(4) . . ?
C211 C212 C207 121.8(4) . . ?
C214 N213 C223 118.8(4) . . ?
C214 N213 Pd2 129.1(3) . . ?
C223 N213 Pd2 112.0(3) . . ?
N213 C214 C215 120.8(5) . . ?
C216 C215 C214 119.1(6) . . ?
C215 C216 C224 122.3(5) . . ?
C218 C217 C224 121.2(5) . . ?
C217 C218 C225 122.7(5) . . ?
C220 C219 C225 120.7(4) . . ?
C219 C220 C221 118.9(5) . . ?
N222 C221 C220 123.6(5) . . ?
C221 N222 C226 118.3(4) . . ?
C221 N222 Pd2 128.7(3) . . ?
C226 N222 Pd2 112.9(3) . . ?
N213 C223 C224 123.2(5) . . ?
N213 C223 C226 117.0(4) . . ?
C224 C223 C226 119.8(4) . . ?
C216 C224 C223 115.7(5) . . ?
C216 C224 C217 126.6(5) . . ?
C223 C224 C217 117.7(5) . . ?
C218 C225 C219 125.1(5) . . ?
C218 C225 C226 118.2(5) . . ?
C219 C225 C226 116.7(5) . . ?
N222 C226 C223 118.0(3) . . ?
N222 C226 C225 121.7(4) . . ?
C223 C226 C225 120.3(4) . . ?
C302 C301 C306 121.9(5) . . ?
C302 C301 Cl1 117.7(8) . . ?
C306 C301 Cl1 120.4(8) . . ?
C301 C302 C303 119.2(5) . . ?
C304 C303 C302 118.8(5) . . ?
C303 C304 C305 120.7(6) . . ?
C304 C305 C306 119.0(6) . . ?
C301 C306 C305 118.5(5) . . ?
C406 C401 C402 121.5(5) . . ?
C406 C401 Cl2 121.9(8) . . ?
C402 C401 Cl2 116.6(8) . . ?
C403 C402 C401 118.6(5) . . ?
C404 C403 C402 120.0(5) . . ?
C403 C404 C405 120.8(6) . . ?
C404 C405 C406 118.7(6) . . ?
C401 C406 C405 119.0(6) . . ?
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 2.100(3) . ?
Pd1 N122 2.104(3) . ?
Pd1 S102 2.2902(12) . ?
Pd1 S101 2.2955(12) . ?
S101 C101 1.748(4) . ?
S102 C107 1.764(4) . ?
C101 C102 1.394(5) . ?
C101 C106 1.408(5) . ?
C102 F101 1.350(4) . ?
C102 C103 1.369(5) . ?
C103 F102 1.353(5) . ?
C103 C104 1.368(6) . ?
C104 C105 1.361(6) . ?
C105 F103 1.358(5) . ?
C105 C106 1.363(6) . ?
C106 F104 1.341(5) . ?
C107 C108 1.385(6) . ?
C107 C112 1.389(5) . ?
C108 F105 1.346(5) . ?
C108 C109 1.378(6) . ?
C109 F106 1.349(5) . ?
C109 C110 1.370(6) . ?
C110 C111 1.359(6) . ?
C111 F107 1.352(4) . ?
C111 C112 1.380(6) . ?
C112 F108 1.340(5) . ?
N113 C114 1.319(5) . ?
N113 C123 1.368(4) . ?
C114 C115 1.401(5) . ?
C115 C116 1.355(6) . ?
C116 C124 1.397(5) . ?
C117 C118 1.330(6) . ?
C117 C124 1.433(5) . ?
C118 C125 1.424(5) . ?
C119 C120 1.356(6) . ?
C119 C125 1.408(5) . ?
C120 C121 1.397(5) . ?
C121 N122 1.319(5) . ?
N122 C126 1.368(4) . ?
C123 C124 1.404(5) . ?
C123 C126 1.421(5) . ?
C125 C126 1.411(5) . ?
Pd2 N222 2.083(3) . ?
Pd2 N213 2.089(3) . ?
Pd2 S201 2.2895(12) . ?
Pd2 S202 2.2976(14) . ?
S201 C201 1.751(4) . ?
S202 C207 1.762(4) . ?
C201 C202 1.377(5) . ?
C201 C206 1.401(5) . ?
C202 F201 1.357(4) . ?
C202 C203 1.368(6) . ?
C203 F202 1.344(5) . ?
C203 C204 1.378(6) . ?
C204 C205 1.363(7) . ?
C205 F203 1.354(5) . ?
C205 C206 1.378(6) . ?
C206 F204 1.329(5) . ?
C207 C208 1.386(5) . ?
C207 C212 1.400(5) . ?
C208 F205 1.347(4) . ?
C208 C209 1.369(6) . ?
C209 F206 1.347(5) . ?
C209 C210 1.375(6) . ?
C210 C211 1.370(6) . ?
C211 F207 1.351(5) . ?
C211 C212 1.370(6) . ?
C212 F208 1.347(4) . ?
N213 C214 1.326(5) . ?
N213 C223 1.378(5) . ?
C214 C215 1.413(7) . ?
C215 C216 1.362(8) . ?
C216 C224 1.376(8) . ?
C217 C218 1.338(8) . ?
C217 C224 1.463(8) . ?
C218 C225 1.390(7) . ?
C219 C220 1.344(7) . ?
C219 C225 1.398(7) . ?
C220 C221 1.388(6) . ?
C221 N222 1.328(5) . ?
N222 C226 1.344(5) . ?
C223 C224 1.404(6) . ?
C223 C226 1.426(6) . ?
C225 C226 1.435(5) . ?
Cl1 C301 1.716(4) . ?
C301 C302 1.359(6) . ?
C301 C306 1.369(6) . ?
C302 C303 1.374(7) . ?
C303 C304 1.363(7) . ?
C304 C305 1.368(7) . ?
C305 C306 1.372(7) . ?
Cl2 C401 1.721(4) . ?
C401 C406 1.360(7) . ?
C401 C402 1.369(6) . ?
C402 C403 1.363(7) . ?
C403 C404 1.360(7) . ?
C404 C405 1.361(7) . ?
C405 C406 1.377(7) . ?
