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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/7/24/56/7245693.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_7245693
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 H6'
_chemical_formula_sum            'C54 H26 F16 N4 Pd2 S4'
_chemical_formula_weight         1375.83
_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                 90.514(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2508(15)
_cell_length_b                   25.660(3)
_cell_length_c                   13.5876(15)
_cell_measurement_reflns_used    7876
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.18
_cell_volume                     4968.5(10)
_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 0.999
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.635
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6416
_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    1.839
_exptl_crystal_description       prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     802
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0473
_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)+(0.0417P)²+2.6549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6386
_reflns_number_total             9096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01319c2.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        4968.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245693
_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   0.673
_shelx_estimated_absorpt_t_max   0.932
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 0.16481(2) 0.37809(2) 0.86290(3) 0.04270(11) Uani 1 1 d . . . . .
S101 S 0.19637(9) 0.34988(5) 0.70687(10) 0.0559(3) Uani 1 1 d . . . . .
S102 S 0.16821(9) 0.29430(5) 0.92025(10) 0.0523(3) Uani 1 1 d . . . . .
F101 F 0.0134(2) 0.40181(12) 0.6597(3) 0.0895(11) Uani 1 1 d . . . . .
F102 F -0.1477(2) 0.35797(15) 0.6084(4) 0.1232(16) Uani 1 1 d . . . . .
F103 F -0.0111(2) 0.19265(11) 0.6295(2) 0.0747(9) Uani 1 1 d . . . . .
F104 F 0.1524(2) 0.23564(11) 0.6801(2) 0.0686(8) Uani 1 1 d . . . . .
F105 F -0.02593(18) 0.34459(10) 0.8828(2) 0.0616(8) Uani 1 1 d . . . . .
F106 F -0.1849(2) 0.29638(14) 0.8487(3) 0.0887(11) Uani 1 1 d . . . . .
F107 F -0.0328(3) 0.13443(12) 0.8754(3) 0.1047(13) Uani 1 1 d . . . . .
F108 F 0.1289(2) 0.18249(11) 0.9053(3) 0.0824(10) Uani 1 1 d . . . . .
C101 C 0.0897(3) 0.32055(19) 0.6708(3) 0.0477(12) Uani 1 1 d . . . . .
C102 C 0.0103(4) 0.34943(19) 0.6511(4) 0.0592(14) Uani 1 1 d . . . . .
C103 C -0.0733(4) 0.3273(2) 0.6257(5) 0.0715(16) Uani 1 1 d . . . . .
C104 C -0.0820(4) 0.2742(2) 0.6173(4) 0.0654(15) Uani 1 1 d . . . . .
H104 H -0.138835 0.258766 0.599998 0.078 Uiso 1 1 calc R U . . .
C105 C -0.0044(4) 0.2451(2) 0.6353(4) 0.0545(13) Uani 1 1 d . . . . .
C106 C 0.0795(3) 0.26701(19) 0.6612(3) 0.0472(12) Uani 1 1 d . . . . .
C107 C 0.0593(3) 0.26601(17) 0.8946(3) 0.0443(11) Uani 1 1 d . . . . .
C108 C -0.0248(3) 0.29218(18) 0.8805(3) 0.0466(11) Uani 1 1 d . . . . .
C109 C -0.1083(4) 0.2669(2) 0.8632(4) 0.0607(14) Uani 1 1 d . . . . .
C110 C -0.1143(4) 0.2138(2) 0.8611(4) 0.0712(16) Uani 1 1 d . . . . .
H110 H -0.170969 0.196701 0.849969 0.085 Uiso 1 1 calc R U . . .
C111 C -0.0326(5) 0.1874(2) 0.8762(4) 0.0693(16) Uani 1 1 d . . . . .
C112 C 0.0511(4) 0.21154(19) 0.8915(4) 0.0551(13) Uani 1 1 d . . . . .
N113 N 0.1552(2) 0.45744(13) 0.8259(3) 0.0420(9) Uani 1 1 d . . . . .
C114 C 0.1569(3) 0.47953(19) 0.7384(4) 0.0538(13) Uani 1 1 d . . . . .
H114 H 0.167737 0.458661 0.683666 0.065 Uiso 1 1 calc R U . . .
C115 C 0.1433(4) 0.5326(2) 0.7242(4) 0.0595(14) Uani 1 1 d . . . . .
H115 H 0.145257 0.546649 0.661229 0.071 Uiso 1 1 calc R U . . .
C116 C 0.1269(3) 0.5639(2) 0.8031(4) 0.0584(14) Uani 1 1 d . . . . .
H116 H 0.117621 0.599458 0.794377 0.070 Uiso 1 1 calc R U . . .
C117 C 0.1086(3) 0.57139(19) 0.9853(4) 0.0566(13) Uani 1 1 d . . . . .
H117 H 0.099244 0.607182 0.980918 0.068 Uiso 1 1 calc R U . . .
C118 C 0.1070(3) 0.5486(2) 1.0736(4) 0.0589(14) Uani 1 1 d . . . . .
H118 H 0.096752 0.568858 1.129274 0.071 Uiso 1 1 calc R U . . .
C119 C 0.1212(3) 0.4672(2) 1.1742(4) 0.0572(13) Uani 1 1 d . . . . .
H119 H 0.111597 0.485490 1.232412 0.069 Uiso 1 1 calc R U . . .
C120 C 0.1353(4) 0.4152(2) 1.1767(4) 0.0594(14) Uani 1 1 d . . . . .
H120 H 0.136514 0.397651 1.236591 0.071 Uiso 1 1 calc R U . . .
C121 C 0.1482(3) 0.38799(18) 1.0888(4) 0.0514(12) Uani 1 1 d . . . . .
H121 H 0.157408 0.352134 1.091378 0.062 Uiso 1 1 calc R U . . .
N122 N 0.1477(2) 0.41126(14) 1.0026(3) 0.0423(9) Uani 1 1 d . . . . .
C123 C 0.1377(3) 0.48788(16) 0.9054(3) 0.0383(10) Uani 1 1 d . . . . .
C124 C 0.1243(3) 0.54213(18) 0.8971(4) 0.0465(12) Uani 1 1 d . . . . .
C125 C 0.1208(3) 0.49362(18) 1.0842(3) 0.0468(11) Uani 1 1 d . . . . .
C126 C 0.1353(3) 0.46370(17) 0.9992(3) 0.0397(10) Uani 1 1 d . . . . .
Pd2 Pd 0.34611(2) 0.61682(2) 0.84496(3) 0.04681(12) Uani 1 1 d D . . . .
S201 S 0.34713(10) 0.63771(6) 0.68093(11) 0.0646(4) Uani 1 1 d . . . . .
S202 S 0.30640(9) 0.70052(5) 0.88210(13) 0.0692(4) Uani 1 1 d . . . . .
F201 F 0.5437(2) 0.60047(12) 0.7138(2) 0.0765(9) Uani 1 1 d . . . . .
F202 F 0.7006(2) 0.65542(15) 0.7185(3) 0.0987(12) Uani 1 1 d . . . . .
F203 F 0.5302(3) 0.80711(13) 0.6437(3) 0.0951(11) Uani 1 1 d . . . . .
F204 F 0.3721(2) 0.75246(13) 0.6407(2) 0.0832(10) Uani 1 1 d . . . . .
F205 F 0.5115(2) 0.66548(11) 0.9201(2) 0.0717(9) Uani 1 1 d . . . . .
F206 F 0.6591(2) 0.72549(15) 0.9328(3) 0.0954(11) Uani 1 1 d . . . . .
F207 F 0.4715(3) 0.87391(12) 0.8919(3) 0.1137(14) Uani 1 1 d . . . . .
F208 F 0.3211(2) 0.81412(11) 0.8746(3) 0.0928(11) Uani 1 1 d . . . . .
C201 C 0.4516(3) 0.67404(19) 0.6768(3) 0.0510(12) Uani 1 1 d . . . . .
C202 C 0.5382(4) 0.65179(19) 0.6941(4) 0.0549(13) Uani 1 1 d . . . . .
C203 C 0.6190(4) 0.6799(3) 0.6970(4) 0.0672(15) Uani 1 1 d . . . . .
C204 C 0.6194(4) 0.7326(2) 0.6802(4) 0.0701(16) Uani 1 1 d . . . . .
H204 H 0.674514 0.752014 0.681824 0.084 Uiso 1 1 calc R U . . .
C205 C 0.5335(4) 0.7551(2) 0.6609(4) 0.0642(15) Uani 1 1 d . . . . .
C206 C 0.4536(4) 0.7274(2) 0.6582(4) 0.0598(14) Uani 1 1 d . . . . .
C207 C 0.4098(3) 0.73699(18) 0.8957(4) 0.0487(12) Uani 1 1 d . . . . .
C208 C 0.4982(4) 0.71765(19) 0.9113(4) 0.0523(12) Uani 1 1 d . . . . .
C209 C 0.5760(4) 0.7480(2) 0.9182(4) 0.0613(14) Uani 1 1 d . . . . .
C210 C 0.5690(4) 0.8019(2) 0.9128(4) 0.0712(17) Uani 1 1 d . . . . .
H210 H 0.621436 0.823272 0.917981 0.085 Uiso 1 1 calc R U . . .
C211 C 0.4817(5) 0.8216(2) 0.8995(4) 0.0703(16) Uani 1 1 d . . . . .
C212 C 0.4044(4) 0.79150(19) 0.8897(4) 0.0584(14) Uani 1 1 d . . . . .
N213 N 0.3717(14) 0.5388(3) 0.8147(7) 0.0466(17) Uani 0.640(8) 1 d D U P A 1
C214 C 0.3835(10) 0.5164(4) 0.7294(7) 0.0537(18) Uani 0.640(8) 1 d . U P A 1
H214 H 0.381272 0.536643 0.672653 0.064 Uiso 0.640(8) 1 calc R U P A 1
C215 C 0.3997(7) 0.4621(3) 0.7209(8) 0.0576(19) Uani 0.640(8) 1 d . U P A 1
H215 H 0.409725 0.446928 0.659753 0.069 Uiso 0.640(8) 1 calc R U P A 1
C216 C 0.4002(7) 0.4320(4) 0.8058(8) 0.0552(19) Uani 0.640(8) 1 d . U P A 1
H216 H 0.408156 0.396057 0.801591 0.066 Uiso 0.640(8) 1 calc R U P A 1
C217 C 0.3888(6) 0.4274(4) 0.9854(8) 0.0580(18) Uani 0.640(8) 1 d . U P A 1
H217 H 0.396653 0.391473 0.983611 0.070 Uiso 0.640(8) 1 calc R U P A 1
C218 C 0.3776(8) 0.4510(4) 1.0745(8) 0.0576(19) Uani 0.640(8) 1 d . U P A 1
H218 H 0.378450 0.431711 1.132396 0.069 Uiso 0.640(8) 1 calc R U P A 1
C219 C 0.3542(7) 0.5337(5) 1.1639(9) 0.0650(19) Uani 0.640(8) 1 d . U P A 1
H219 H 0.355091 0.515860 1.223506 0.078 Uiso 0.640(8) 1 calc R U P A 1
C220 C 0.3425(8) 0.5865(5) 1.1651(8) 0.067(2) Uani 0.640(8) 1 d . U P A 1
H220 H 0.336620 0.604551 1.223976 0.080 Uiso 0.640(8) 1 calc R U P A 1
C221 C 0.3399(9) 0.6117(4) 1.0769(9) 0.0613(19) Uani 0.640(8) 1 d . U P A 1
H221 H 0.331016 0.647617 1.077587 0.074 Uiso 0.640(8) 1 calc R U P A 1
N222 N 0.3491(19) 0.5883(6) 0.9887(7) 0.0547(18) Uani 0.640(8) 1 d D U P A 1
C223 C 0.3746(10) 0.5094(5) 0.8978(7) 0.0473(15) Uani 0.640(8) 1 d . U P A 1
C224 C 0.3890(8) 0.4553(5) 0.8959(8) 0.0522(16) Uani 0.640(8) 1 d . U P A 1
C225 C 0.3648(7) 0.5052(4) 1.0763(7) 0.0577(17) Uani 0.640(8) 1 d . U P A 1
C226 C 0.3625(10) 0.5344(4) 0.9918(9) 0.0482(16) Uani 0.640(8) 1 d . U P A 1
N313 N 0.373(3) 0.5363(6) 0.8390(14) 0.049(2) Uani 0.360(8) 1 d D U P A 2
C314 C 0.3889(19) 0.5067(8) 0.7596(14) 0.054(2) Uani 0.360(8) 1 d . U P A 2
H314 H 0.391335 0.522513 0.698163 0.065 Uiso 0.360(8) 1 calc R U P A 2
C315 C 0.4023(14) 0.4505(8) 0.7663(16) 0.057(2) Uani 0.360(8) 1 d . U P A 2
H315 H 0.412706 0.429542 0.711657 0.068 Uiso 0.360(8) 1 calc R U P A 2
C316 C 0.3983(14) 0.4316(8) 0.8583(16) 0.058(2) Uani 0.360(8) 1 d . U P A 2
H316 H 0.407286 0.395919 0.865549 0.070 Uiso 0.360(8) 1 calc R U P A 2
C317 C 0.3811(16) 0.4379(8) 1.0369(16) 0.057(2) Uani 0.360(8) 1 d . U P A 2
H317 H 0.389133 0.402306 1.047216 0.068 Uiso 0.360(8) 1 calc R U P A 2
C318 C 0.3672(12) 0.4709(8) 1.1174(14) 0.062(2) Uani 0.360(8) 1 d . U P A 2
H318 H 0.365971 0.456496 1.180210 0.075 Uiso 0.360(8) 1 calc R U P A 2
C319 C 0.3377(14) 0.5588(9) 1.1827(15) 0.061(2) Uani 0.360(8) 1 d . U P A 2
H319 H 0.334470 0.547027 1.247337 0.073 Uiso 0.360(8) 1 calc R U P A 2
C320 C 0.3248(14) 0.6112(7) 1.1633(14) 0.063(2) Uani 0.360(8) 1 d . U P A 2
H320 H 0.314175 0.634273 1.214737 0.076 Uiso 0.360(8) 1 calc R U P A 2
C321 C 0.3279(17) 0.6298(7) 1.0650(16) 0.057(2) Uani 0.360(8) 1 d . U P A 2
H321 H 0.319279 0.665043 1.051558 0.069 Uiso 0.360(8) 1 calc R U P A 2
N322 N 0.343(4) 0.5967(10) 0.9938(11) 0.054(2) Uani 0.360(8) 1 d D U P A 2
C323 C 0.372(2) 0.5133(9) 0.9275(14) 0.0481(19) Uani 0.360(8) 1 d . U P A 2
C324 C 0.3831(14) 0.4582(8) 0.9387(14) 0.0540(19) Uani 0.360(8) 1 d . U P A 2
C325 C 0.3553(15) 0.5234(7) 1.1074(17) 0.0581(19) Uani 0.360(8) 1 d . U P A 2
C326 C 0.357(2) 0.5467(9) 1.0110(16) 0.0512(18) Uani 0.360(8) 1 d . U P A 2
C1 C 0.3416(13) 0.5138(7) 0.4622(15) 0.119(3) Uani 0.60(2) 1 d D U P B 1
H1 H 0.396888 0.533019 0.463234 0.143 Uiso 0.60(2) 1 calc R U P B 1
C2 C 0.2591(15) 0.5386(7) 0.459(2) 0.119(3) Uani 0.60(2) 1 d D U P B 1
H2 H 0.257098 0.574705 0.465042 0.143 Uiso 0.60(2) 1 calc R U P B 1
C3 C 0.1781(14) 0.5112(8) 0.4485(16) 0.118(3) Uani 0.60(2) 1 d D U P B 1
H3 H 0.122512 0.529151 0.436610 0.142 Uiso 0.60(2) 1 calc R U P B 1
C4 C 0.1756(14) 0.4573(8) 0.4545(13) 0.117(3) Uani 0.60(2) 1 d D U P B 1
H4 H 0.119129 0.439137 0.453929 0.140 Uiso 0.60(2) 1 calc R U P B 1
C5 C 0.2604(19) 0.4320(5) 0.4615(16) 0.118(3) Uani 0.60(2) 1 d D U P B 1
H5 H 0.261214 0.395795 0.464894 0.141 Uiso 0.60(2) 1 calc R U P B 1
C6 C 0.3458(15) 0.4591(8) 0.4635(13) 0.118(3) Uani 0.60(2) 1 d D U P B 1
H6 H 0.402926 0.441628 0.465611 0.142 Uiso 0.60(2) 1 calc R U P B 1
C1B C 0.277(2) 0.5367(9) 0.449(4) 0.119(3) Uani 0.40(2) 1 d D U P B 2
H1B H 0.298222 0.570709 0.440789 0.143 Uiso 0.40(2) 1 calc R U P B 2
C2B C 0.1845(17) 0.5276(9) 0.454(3) 0.117(3) Uani 0.40(2) 1 d D U P B 2
H2B H 0.142346 0.555294 0.452810 0.141 Uiso 0.40(2) 1 calc R U P B 2
C3B C 0.1525(15) 0.4779(13) 0.460(2) 0.117(3) Uani 0.40(2) 1 d D U P B 2
H3B H 0.088171 0.472326 0.464238 0.140 Uiso 0.40(2) 1 calc R U P B 2
C4B C 0.211(3) 0.4353(8) 0.460(2) 0.116(3) Uani 0.40(2) 1 d D U P B 2
H4B H 0.188113 0.401443 0.461876 0.139 Uiso 0.40(2) 1 calc R U P B 2
C5B C 0.307(2) 0.4450(9) 0.458(2) 0.117(3) Uani 0.40(2) 1 d D U P B 2
H5B H 0.348211 0.417106 0.457311 0.141 Uiso 0.40(2) 1 calc R U P B 2
C6B C 0.3420(16) 0.4960(13) 0.456(2) 0.120(3) Uani 0.40(2) 1 d D U P B 2
H6B H 0.406125 0.502531 0.460104 0.144 Uiso 0.40(2) 1 calc R U P B 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'
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
N122 Pd1 N113 79.37(14) . . ?
N122 Pd1 S102 94.32(11) . . ?
N113 Pd1 S102 173.42(10) . . ?
N122 Pd1 S101 173.00(10) . . ?
N113 Pd1 S101 95.62(11) . . ?
S102 Pd1 S101 90.83(5) . . ?
C101 S101 Pd1 102.52(15) . . ?
C107 S102 Pd1 107.86(16) . . ?
C102 C101 C106 115.4(4) . . ?
C102 C101 S101 122.0(4) . . ?
C106 C101 S101 122.6(4) . . ?
F101 C102 C103 117.7(5) . . ?
F101 C102 C101 119.6(5) . . ?
C103 C102 C101 122.7(5) . . ?
F102 C103 C102 119.3(5) . . ?
F102 C103 C104 119.9(5) . . ?
C102 C103 C104 120.8(5) . . ?
C105 C104 C103 117.3(5) . . ?
F103 C105 C104 118.7(5) . . ?
F103 C105 C106 119.1(5) . . ?
C104 C105 C106 122.1(5) . . ?
F104 C106 C105 118.6(4) . . ?
F104 C106 C101 119.8(4) . . ?
C105 C106 C101 121.5(5) . . ?
C108 C107 C112 114.0(4) . . ?
C108 C107 S102 126.3(4) . . ?
C112 C107 S102 119.6(4) . . ?
F105 C108 C109 117.8(4) . . ?
F105 C108 C107 119.4(4) . . ?
C109 C108 C107 122.8(5) . . ?
F106 C109 C110 120.6(5) . . ?
F106 C109 C108 117.4(5) . . ?
C110 C109 C108 121.9(5) . . ?
C109 C110 C111 116.1(5) . . ?
C112 C111 F107 117.3(6) . . ?
C112 C111 C110 123.1(5) . . ?
F107 C111 C110 119.6(6) . . ?
F108 C112 C111 119.3(5) . . ?
F108 C112 C107 118.6(5) . . ?
C111 C112 C107 122.1(5) . . ?
C114 N113 C123 118.4(4) . . ?
C114 N113 Pd1 129.1(3) . . ?
C123 N113 Pd1 112.3(3) . . ?
N113 C114 C115 122.9(5) . . ?
C116 C115 C114 119.7(5) . . ?
C115 C116 C124 119.4(5) . . ?
C118 C117 C124 121.8(5) . . ?
C117 C118 C125 121.2(5) . . ?
C120 C119 C125 120.0(5) . . ?
C119 C120 C121 119.6(5) . . ?
N122 C121 C120 122.3(5) . . ?
C121 N122 C126 118.7(4) . . ?
C121 N122 Pd1 128.5(3) . . ?
C126 N122 Pd1 112.8(3) . . ?
N113 C123 C124 122.0(4) . . ?
N113 C123 C126 118.0(4) . . ?
C124 C123 C126 120.0(4) . . ?
C116 C124 C123 117.6(4) . . ?
C116 C124 C117 124.2(5) . . ?
C123 C124 C117 118.2(4) . . ?
C119 C125 C126 117.1(4) . . ?
C119 C125 C118 124.4(5) . . ?
C126 C125 C118 118.6(4) . . ?
N122 C126 C125 122.3(4) . . ?
N122 C126 C123 117.4(4) . . ?
C125 C126 C123 120.3(4) . . ?
N213 Pd2 N222 81.1(4) . . ?
N322 Pd2 N313 78.5(9) . . ?
N213 Pd2 S202 175.4(5) . . ?
N222 Pd2 S202 97.3(4) . . ?
N322 Pd2 S202 90.6(7) . . ?
N313 Pd2 S202 168.6(6) . . ?
N213 Pd2 S201 91.7(3) . . ?
N222 Pd2 S201 172.8(4) . . ?
N322 Pd2 S201 178.8(13) . . ?
N313 Pd2 S201 100.9(5) . . ?
S202 Pd2 S201 89.92(6) . . ?
C201 S201 Pd2 99.65(17) . . ?
C207 S202 Pd2 108.42(16) . . ?
C202 C201 C206 114.7(5) . . ?
C202 C201 S201 122.1(4) . . ?
C206 C201 S201 123.1(4) . . ?
F201 C202 C203 117.8(5) . . ?
F201 C202 C201 119.4(5) . . ?
C203 C202 C201 122.8(5) . . ?
F202 C203 C202 119.1(5) . . ?
F202 C203 C204 119.4(5) . . ?
C202 C203 C204 121.6(5) . . ?
C203 C204 C205 116.2(5) . . ?
C206 C205 F203 119.3(5) . . ?
C206 C205 C204 122.3(5) . . ?
F203 C205 C204 118.4(5) . . ?
C205 C206 F204 118.8(5) . . ?
C205 C206 C201 122.4(5) . . ?
F204 C206 C201 118.8(5) . . ?
C208 C207 C212 114.9(5) . . ?
C208 C207 S202 126.5(4) . . ?
C212 C207 S202 118.7(4) . . ?
F205 C208 C209 116.6(5) . . ?
F205 C208 C207 119.9(4) . . ?
C209 C208 C207 123.5(5) . . ?
F206 C209 C208 119.0(5) . . ?
F206 C209 C210 120.3(5) . . ?
C208 C209 C210 120.7(5) . . ?
C211 C210 C209 116.4(5) . . ?
C212 C211 F207 118.2(6) . . ?
C212 C211 C210 123.2(5) . . ?
F207 C211 C210 118.6(5) . . ?
F208 C212 C211 119.3(5) . . ?
F208 C212 C207 119.4(5) . . ?
C211 C212 C207 121.3(5) . . ?
C214 N213 C223 119.3(8) . . ?
C214 N213 Pd2 128.6(7) . . ?
C223 N213 Pd2 112.0(7) . . ?
N213 C214 C215 121.8(8) . . ?
C216 C215 C214 118.7(9) . . ?
C224 C216 C215 119.9(10) . . ?
C218 C217 C224 122.8(10) . . ?
C217 C218 C225 118.2(9) . . ?
C220 C219 C225 122.7(11) . . ?
C219 C220 C221 117.7(11) . . ?
N222 C221 C220 124.5(10) . . ?
C221 N222 C226 115.5(9) . . ?
C221 N222 Pd2 132.4(9) . . ?
C226 N222 Pd2 112.2(8) . . ?
N213 C223 C224 122.5(8) . . ?
N213 C223 C226 119.1(10) . . ?
C224 C223 C226 118.4(9) . . ?
C216 C224 C223 117.7(9) . . ?
C216 C224 C217 123.4(11) . . ?
C223 C224 C217 118.9(10) . . ?
C226 C225 C218 122.0(9) . . ?
C226 C225 C219 115.0(10) . . ?
C218 C225 C219 123.1(10) . . ?
C225 C226 N222 124.7(9) . . ?
C225 C226 C223 119.8(9) . . ?
N222 C226 C223 115.6(10) . . ?
C314 N313 C323 118.3(16) . . ?
C314 N313 Pd2 128.4(13) . . ?
C323 N313 Pd2 113.3(13) . . ?
N313 C314 C315 122.3(15) . . ?
C316 C315 C314 114.1(17) . . ?
C324 C316 C315 127(2) . . ?
C318 C317 C324 120.8(18) . . ?
C325 C318 C317 122.6(19) . . ?
C320 C319 C325 121.3(19) . . ?
C319 C320 C321 120.2(17) . . ?
N322 C321 C320 119.0(16) . . ?
C321 N322 C326 121.8(16) . . ?
C321 N322 Pd2 124.2(16) . . ?
C326 N322 Pd2 114.0(15) . . ?
N313 C323 C326 116.5(19) . . ?
N313 C323 C324 122.0(17) . . ?
C326 C323 C324 121.4(17) . . ?
C316 C324 C317 126(2) . . ?
C316 C324 C323 116.4(17) . . ?
C317 C324 C323 117.1(16) . . ?
C318 C325 C319 127(2) . . ?
C318 C325 C326 119.8(19) . . ?
C319 C325 C326 113.6(16) . . ?
N322 C326 C323 117.6(19) . . ?
N322 C326 C325 124.2(16) . . ?
C323 C326 C325 118.2(18) . . ?
C2 C1 C6 120.9(19) . . ?
C1 C2 C3 120.1(18) . . ?
C2 C3 C4 122.2(18) . . ?
C5 C4 C3 116.9(15) . . ?
C4 C5 C6 121.9(15) . . ?
C5 C6 C1 117.3(17) . . ?
C2B C1B C6B 121(2) . . ?
C1B C2B C3B 119.9(19) . . ?
C2B C3B C4B 122.7(19) . . ?
C5B C4B C3B 117.1(16) . . ?
C4B C5B C6B 121.5(16) . . ?
C5B C6B C1B 117.3(18) . . ?
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 N122 2.097(4) . ?
Pd1 N113 2.101(4) . ?
Pd1 S102 2.2874(13) . ?
Pd1 S101 2.2886(13) . ?
S101 C101 1.762(5) . ?
S102 C107 1.746(5) . ?
F101 C102 1.350(5) . ?
F102 C103 1.340(6) . ?
F103 C105 1.352(5) . ?
F104 C106 1.338(5) . ?
F105 C108 1.345(5) . ?
F106 C109 1.341(6) . ?
F107 C111 1.360(6) . ?
F108 C112 1.347(6) . ?
C101 C102 1.376(7) . ?
C101 C106 1.388(6) . ?
C102 C103 1.362(7) . ?
C103 C104 1.374(7) . ?
C104 C105 1.353(7) . ?
C105 C106 1.364(7) . ?
C107 C108 1.386(6) . ?
C107 C112 1.403(6) . ?
C108 C109 1.374(7) . ?
C109 C110 1.364(7) . ?
C110 C111 1.362(8) . ?
C111 C112 1.358(7) . ?
N113 C114 1.318(6) . ?
N113 C123 1.358(5) . ?
C114 C115 1.388(7) . ?
C115 C116 1.361(7) . ?
C116 C124 1.395(7) . ?
C117 C118 1.334(7) . ?
C117 C124 1.434(6) . ?
C118 C125 1.432(7) . ?
C119 C120 1.349(7) . ?
C119 C125 1.399(7) . ?
C120 C121 1.398(7) . ?
C121 N122 1.314(6) . ?
N122 C126 1.358(5) . ?
C123 C124 1.409(6) . ?
C123 C126 1.418(6) . ?
C125 C126 1.403(6) . ?
Pd2 N213 2.077(8) . ?
Pd2 N222 2.086(8) . ?
Pd2 N322 2.087(13) . ?
Pd2 N313 2.103(13) . ?
Pd2 S202 2.2788(13) . ?
Pd2 S201 2.2925(15) . ?
S201 C201 1.758(5) . ?
S202 C207 1.754(5) . ?
F201 C202 1.346(5) . ?
F202 C203 1.352(6) . ?
F203 C205 1.354(6) . ?
F204 C206 1.347(6) . ?
F205 C208 1.357(5) . ?
F206 C209 1.331(6) . ?
F207 C211 1.354(6) . ?
F208 C212 1.335(6) . ?
C201 C202 1.377(7) . ?
C201 C206 1.393(7) . ?
C202 C203 1.360(7) . ?
C203 C204 1.370(8) . ?
C204 C205 1.378(8) . ?
C205 C206 1.342(7) . ?
C207 C208 1.369(6) . ?
C207 C212 1.403(6) . ?
C208 C209 1.357(7) . ?
C209 C210 1.387(8) . ?
C210 C211 1.354(8) . ?
C211 C212 1.351(7) . ?
N213 C214 1.306(13) . ?
N213 C223 1.358(13) . ?
C214 C215 1.418(13) . ?
C215 C216 1.388(11) . ?
C216 C224 1.373(13) . ?
C217 C218 1.364(12) . ?
C217 C224 1.410(13) . ?
C218 C225 1.402(14) . ?
C219 C220 1.364(13) . ?
C219 C225 1.407(13) . ?
C220 C221 1.362(15) . ?
C221 N222 1.348(15) . ?
N222 C226 1.395(15) . ?
C223 C224 1.405(16) . ?
C223 C226 1.442(13) . ?
C225 C226 1.372(15) . ?
N313 C314 1.34(2) . ?
N313 C323 1.34(2) . ?
C314 C315 1.46(3) . ?
C315 C316 1.34(2) . ?
C316 C324 1.31(2) . ?
C317 C318 1.40(2) . ?
C317 C324 1.43(3) . ?
C318 C325 1.36(2) . ?
C319 C320 1.38(2) . ?
C319 C325 1.39(3) . ?
C320 C321 1.42(3) . ?
C321 N322 1.31(3) . ?
N322 C326 1.32(3) . ?
C323 C326 1.44(3) . ?
C323 C324 1.43(3) . ?
C325 C326 1.44(3) . ?
C1 C2 1.34(2) . ?
C1 C6 1.404(18) . ?
C2 C3 1.36(2) . ?
C3 C4 1.384(16) . ?
C4 C5 1.376(16) . ?
C5 C6 1.401(16) . ?
C1B C2B 1.34(2) . ?
C1B C6B 1.40(2) . ?
C2B C3B 1.36(2) . ?
C3B C4B 1.379(17) . ?
C4B C5B 1.379(17) . ?
C5B C6B 1.404(17) . ?
