#------------------------------------------------------------------------------
#$Date: 2022-10-21 00:36:47 +0200 (Fri 21 de Oct de 2022) $
#$Revision: 278672 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/56/7245694.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_7245694
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         'C24 H10 F8 N2 Pd S2'
_chemical_formula_sum            'C24 H10 F8 N2 Pd S2'
_chemical_formula_weight         648.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 104.6400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.8004(15)
_cell_length_b                   7.7043(5)
_cell_length_c                   27.2357(19)
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.28
_cell_volume                     4425.9(5)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23A (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 0.83
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker Smart APEX AXS CCD area detector 01-670'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         1.931
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6284
_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    1.948
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+2.0749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6453
_reflns_number_total             8123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01319c2.cif
_cod_data_source_block           Compound-1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245694
_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   0.738
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.06962(2) 0.33606(6) -0.06947(2) 0.04290(13) Uani 1 1 d . . . . .
S1 S 0.05693(8) 0.4813(2) -0.14524(6) 0.0545(4) Uani 1 1 d . . . . .
S2 S 0.17686(8) 0.3300(3) -0.05368(6) 0.0751(6) Uani 1 1 d . . . . .
N1 N -0.0261(2) 0.3491(6) -0.06933(16) 0.0438(11) Uani 1 1 d . . . . .
C1 C -0.0369(2) 0.2944(7) -0.02457(19) 0.0385(12) Uani 1 1 d . . . . .
C2 C -0.0753(3) 0.4068(8) -0.1049(2) 0.0525(15) Uani 1 1 d . . . . .
H2 H -0.068847 0.440581 -0.135974 0.063 Uiso 1 1 calc R U . . .
C3 C -0.1360(3) 0.4189(9) -0.0978(3) 0.0618(17) Uani 1 1 d . . . . .
H3 H -0.169096 0.461622 -0.123515 0.074 Uiso 1 1 calc R U . . .
C4 C -0.1467(3) 0.3678(8) -0.0528(2) 0.0584(16) Uani 1 1 d . . . . .
H4 H -0.187088 0.377013 -0.047434 0.070 Uiso 1 1 calc R U . . .
C4A C -0.0969(3) 0.3016(7) -0.0148(2) 0.0478(14) Uani 1 1 d . . . . .
C5 C -0.1033(3) 0.2414(8) 0.0335(2) 0.0584(16) Uani 1 1 d . . . . .
H5 H -0.142674 0.247462 0.040774 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0541(3) 0.1770(8) 0.0682(2) 0.0581(17) Uani 1 1 d . . . . .
H6 H -0.060427 0.133913 0.098436 0.070 Uiso 1 1 calc R U . . .
C6A C 0.0081(3) 0.1725(7) 0.0600(2) 0.0463(14) Uani 1 1 d . . . . .
C7 C 0.0620(3) 0.1119(8) 0.0957(2) 0.0562(16) Uani 1 1 d . . . . .
H7 H 0.058857 0.073378 0.127352 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1186(3) 0.1101(8) 0.0837(2) 0.0593(17) Uani 1 1 d . . . . .
H8 H 0.154654 0.069988 0.107104 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1227(3) 0.1684(8) 0.0363(2) 0.0531(15) Uani 1 1 d . . . . .
H9 H 0.161816 0.164763 0.028490 0.064 Uiso 1 1 calc R U . . .
N10 N 0.0730(2) 0.2291(6) 0.00177(16) 0.0414(10) Uani 1 1 d . . . . .
C10 C 0.0157(2) 0.2312(7) 0.0131(2) 0.0402(12) Uani 1 1 d . . . . .
C11 C 0.0671(2) 0.3317(8) -0.19108(19) 0.0446(13) Uani 1 1 d . . . . .
C12 C 0.0979(3) 0.3804(8) -0.2278(2) 0.0514(15) Uani 1 1 d . . . . .
C13 C 0.1067(3) 0.2648(10) -0.2638(2) 0.0613(18) Uani 1 1 d . . . . .
C14 C 0.0869(3) 0.0966(10) -0.2647(2) 0.0680(19) Uani 1 1 d . . . . .
H14 H 0.094085 0.019014 -0.288804 0.082 Uiso 1 1 calc R U . . .
C15 C 0.0566(3) 0.0459(9) -0.2295(3) 0.0629(17) Uani 1 1 d . . . . .
C16 C 0.0458(3) 0.1615(8) -0.1941(2) 0.0492(14) Uani 1 1 d . . . . .
C17 C 0.2035(3) 0.2967(9) -0.1084(2) 0.0502(15) Uani 1 1 d . . . . .
C18 C 0.1986(3) 0.1369(9) -0.1329(2) 0.0547(16) Uani 1 1 d . . . . .
C19 C 0.2245(3) 0.1100(10) -0.1730(2) 0.0662(19) Uani 1 1 d . . . . .
C20 C 0.2556(3) 0.2358(13) -0.1912(3) 0.078(2) Uani 1 1 d . . . . .
H20 H 0.272274 0.216204 -0.218917 0.094 Uiso 1 1 calc R U . . .
C21 C 0.2615(3) 0.3916(12) -0.1677(3) 0.073(2) Uani 1 1 d . . . . .
C22 C 0.2359(3) 0.4246(9) -0.1269(2) 0.0594(16) Uani 1 1 d . . . . .
F1 F 0.11892(18) 0.5429(5) -0.22918(14) 0.0746(11) Uani 1 1 d . . . . .
F2 F 0.1375(2) 0.3208(6) -0.29779(15) 0.0983(15) Uani 1 1 d . . . . .
F3 F 0.0365(2) -0.1189(5) -0.22778(17) 0.0926(13) Uani 1 1 d . . . . .
F4 F 0.01358(18) 0.1059(5) -0.16101(14) 0.0705(10) Uani 1 1 d . . . . .
F5 F 0.16843(18) 0.0066(5) -0.11670(16) 0.0827(12) Uani 1 1 d . . . . .
F6 F 0.2189(2) -0.0513(7) -0.19382(18) 0.1094(16) Uani 1 1 d . . . . .
F7 F 0.2925(2) 0.5216(8) -0.1838(2) 0.130(2) Uani 1 1 d . . . . .
F8 F 0.2443(2) 0.5812(6) -0.10560(18) 0.1015(14) Uani 1 1 d . . . . .
Pd2 Pd 0.35183(2) 0.44134(5) 0.03562(2) 0.03515(12) Uani 1 1 d . . . . .
S3 S 0.29040(6) 0.33508(19) 0.08558(5) 0.0416(3) Uani 1 1 d . . . . .
S4 S 0.37470(8) 0.6943(2) 0.07891(6) 0.0559(4) Uani 1 1 d . . . . .
N23 N 0.34043(19) 0.2229(6) -0.01084(15) 0.0386(10) Uani 1 1 d . . . . .
C23 C 0.3711(2) 0.2370(7) -0.04849(18) 0.0377(12) Uani 1 1 d . . . . .
C24 C 0.3095(3) 0.0781(7) -0.0082(2) 0.0445(13) Uani 1 1 d . . . . .
H24 H 0.288531 0.066336 0.017391 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3068(3) -0.0584(8) -0.0422(2) 0.0495(14) Uani 1 1 d . . . . .
H25 H 0.284510 -0.158741 -0.038827 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3367(3) -0.0455(7) -0.0802(2) 0.0492(14) Uani 1 1 d . . . . .
H26 H 0.334061 -0.134893 -0.103568 0.059 Uiso 1 1 calc R U . . .
C26A C 0.3717(3) 0.1051(8) -0.0836(2) 0.0453(14) Uani 1 1 d . . . . .
C27 C 0.4074(3) 0.1304(9) -0.1202(2) 0.0562(16) Uani 1 1 d . . . . .
H27 H 0.408228 0.042776 -0.143535 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4395(3) 0.2764(9) -0.1220(2) 0.0549(16) Uani 1 1 d . . . . .
H28 H 0.463004 0.287256 -0.145981 0.066 Uiso 1 1 calc R U . . .
C28A C 0.4387(2) 0.4155(8) -0.08810(19) 0.0438(13) Uani 1 1 d . . . . .
C29 C 0.4711(2) 0.5732(8) -0.0879(2) 0.0489(14) Uani 1 1 d . . . . .
H29 H 0.494151 0.592673 -0.111846 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4691(3) 0.6978(8) -0.0529(2) 0.0490(14) Uani 1 1 d . . . . .
H30 H 0.490283 0.802542 -0.052861 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4347(2) 0.6658(7) -0.0170(2) 0.0442(13) Uani 1 1 d . . . . .
H31 H 0.434275 0.750512 0.007286 0.053 Uiso 1 1 calc R U . . .
N32 N 0.40259(19) 0.5204(6) -0.01580(15) 0.0371(10) Uani 1 1 d . . . . .
C32 C 0.4046(2) 0.3962(7) -0.05096(18) 0.0380(12) Uani 1 1 d . . . . .
C33 C 0.3414(2) 0.2342(7) 0.13809(18) 0.0355(12) Uani 1 1 d . . . . .
C34 C 0.3240(2) 0.2274(7) 0.18429(19) 0.0408(13) Uani 1 1 d . . . . .
C35 C 0.3608(3) 0.1508(8) 0.2261(2) 0.0500(15) Uani 1 1 d . . . . .
C36 C 0.4172(3) 0.0700(8) 0.2256(2) 0.0504(14) Uani 1 1 d . . . . .
H36 H 0.442272 0.016736 0.254419 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4342(2) 0.0721(7) 0.1810(2) 0.0438(13) Uani 1 1 d . . . . .
C38 C 0.3977(2) 0.1499(6) 0.13848(18) 0.0357(11) Uani 1 1 d . . . . .
C39 C 0.3492(3) 0.6986(7) 0.13557(19) 0.0416(13) Uani 1 1 d . . . . .
C40 C 0.3831(3) 0.6197(7) 0.1793(2) 0.0437(13) Uani 1 1 d . . . . .
C41 C 0.3639(3) 0.6304(8) 0.2238(2) 0.0494(14) Uani 1 1 d . . . . .
C42 C 0.3109(3) 0.7207(8) 0.2261(2) 0.0525(15) Uani 1 1 d . . . . .
H42 H 0.297847 0.726786 0.256034 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2778(3) 0.8014(7) 0.1833(2) 0.0512(15) Uani 1 1 d . . . . .
C44 C 0.2962(3) 0.7916(7) 0.1385(2) 0.0435(13) Uani 1 1 d . . . . .
F9 F 0.26898(15) 0.3023(5) 0.18690(12) 0.0590(9) Uani 1 1 d . . . . .
F10 F 0.34076(18) 0.1471(5) 0.26905(12) 0.0759(11) Uani 1 1 d . . . . .
F11 F 0.48868(15) -0.0053(5) 0.17804(13) 0.0625(9) Uani 1 1 d . . . . .
F12 F 0.41855(14) 0.1435(4) 0.09566(11) 0.0498(8) Uani 1 1 d . . . . .
F13 F 0.43601(15) 0.5311(4) 0.17964(13) 0.0590(9) Uani 1 1 d . . . . .
F14 F 0.39767(19) 0.5465(5) 0.26522(13) 0.0770(11) Uani 1 1 d . . . . .
F15 F 0.22579(17) 0.8981(5) 0.18340(15) 0.0765(11) Uani 1 1 d . . . . .
F16 F 0.26145(16) 0.8759(5) 0.09755(13) 0.0641(9) Uani 1 1 d . . . . .
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
N1 Pd1 N10 79.56(17) . . ?
N1 Pd1 S2 169.21(12) . . ?
N10 Pd1 S2 91.30(13) . . ?
N1 Pd1 S1 94.84(13) . . ?
N10 Pd1 S1 172.31(13) . . ?
S2 Pd1 S1 93.70(6) . . ?
C11 S1 Pd1 108.09(19) . . ?
C17 S2 Pd1 112.94(19) . . ?
C2 N1 C1 117.8(5) . . ?
C2 N1 Pd1 129.6(4) . . ?
C1 N1 Pd1 112.6(3) . . ?
N1 C1 C4A 122.5(5) . . ?
N1 C1 C10 117.5(4) . . ?
C4A C1 C10 120.0(5) . . ?
N1 C2 C3 122.9(6) . . ?
C4 C3 C2 119.5(6) . . ?
C3 C4 C4A 119.7(6) . . ?
C4 C4A C1 117.6(5) . . ?
C4 C4A C5 124.1(5) . . ?
C1 C4A C5 118.3(5) . . ?
C6 C5 C4A 121.6(6) . . ?
C5 C6 C6A 121.6(6) . . ?
C7 C6A C10 117.9(5) . . ?
C7 C6A C6 124.2(6) . . ?
C10 C6A C6 118.0(5) . . ?
C8 C7 C6A 119.4(6) . . ?
C7 C8 C9 119.7(6) . . ?
N10 C9 C8 122.7(6) . . ?
C9 N10 C10 118.4(5) . . ?
C9 N10 Pd1 128.9(4) . . ?
C10 N10 Pd1 112.7(3) . . ?
N10 C10 C6A 121.9(5) . . ?
N10 C10 C1 117.5(5) . . ?
C6A C10 C1 120.6(5) . . ?
C16 C11 C12 115.4(5) . . ?
C16 C11 S1 124.2(4) . . ?
C12 C11 S1 120.4(5) . . ?
F1 C12 C13 118.5(6) . . ?
F1 C12 C11 120.3(5) . . ?
C13 C12 C11 121.2(6) . . ?
F2 C13 C14 120.2(6) . . ?
F2 C13 C12 117.9(7) . . ?
C14 C13 C12 121.9(6) . . ?
C15 C14 C13 118.1(7) . . ?
F3 C15 C14 121.2(7) . . ?
F3 C15 C16 118.0(6) . . ?
C14 C15 C16 120.8(7) . . ?
F4 C16 C15 118.3(6) . . ?
F4 C16 C11 119.1(5) . . ?
C15 C16 C11 122.5(6) . . ?
C22 C17 C18 116.2(6) . . ?
C22 C17 S2 121.1(5) . . ?
C18 C17 S2 122.5(5) . . ?
F5 C18 C19 119.2(7) . . ?
F5 C18 C17 119.4(6) . . ?
C19 C18 C17 121.4(6) . . ?
C20 C19 F6 120.4(7) . . ?
C20 C19 C18 122.2(7) . . ?
F6 C19 C18 117.4(7) . . ?
C19 C20 C21 117.5(7) . . ?
F7 C21 C20 120.2(7) . . ?
F7 C21 C22 117.6(8) . . ?
C20 C21 C22 122.2(7) . . ?
F8 C22 C17 121.1(6) . . ?
F8 C22 C21 118.4(6) . . ?
C17 C22 C21 120.5(7) . . ?
N23 Pd2 N32 80.21(17) . . ?
N23 Pd2 S4 170.94(12) . . ?
N32 Pd2 S4 90.79(13) . . ?
N23 Pd2 S3 94.26(12) . . ?
N32 Pd2 S3 173.96(13) . . ?
S4 Pd2 S3 94.78(5) . . ?
C33 S3 Pd2 107.29(16) . . ?
C39 S4 Pd2 113.17(18) . . ?
C24 N23 C23 117.7(5) . . ?
C24 N23 Pd2 129.6(4) . . ?
C23 N23 Pd2 112.8(3) . . ?
N23 C23 C26A 123.3(5) . . ?
N23 C23 C32 117.1(4) . . ?
C26A C23 C32 119.6(5) . . ?
N23 C24 C25 122.8(5) . . ?
C26 C25 C24 120.2(6) . . ?
C25 C26 C26A 118.9(5) . . ?
C23 C26A C26 117.1(5) . . ?
C23 C26A C27 118.8(5) . . ?
C26 C26A C27 124.1(5) . . ?
C28 C27 C26A 121.7(6) . . ?
C27 C28 C28A 121.4(5) . . ?
C29 C28A C32 116.5(5) . . ?
C29 C28A C28 124.5(5) . . ?
C32 C28A C28 119.0(5) . . ?
C30 C29 C28A 120.4(5) . . ?
C29 C30 C31 119.0(6) . . ?
N32 C31 C30 123.1(5) . . ?
C31 N32 C32 117.8(4) . . ?
C31 N32 Pd2 129.5(4) . . ?
C32 N32 Pd2 112.6(3) . . ?
N32 C32 C28A 123.2(5) . . ?
N32 C32 C23 117.3(4) . . ?
C28A C32 C23 119.4(5) . . ?
C38 C33 C34 114.5(5) . . ?
C38 C33 S3 126.2(4) . . ?
C34 C33 S3 119.2(4) . . ?
F9 C34 C35 119.3(5) . . ?
F9 C34 C33 118.4(5) . . ?
C35 C34 C33 122.3(5) . . ?
F10 C35 C34 119.1(5) . . ?
F10 C35 C36 118.9(5) . . ?
C34 C35 C36 122.0(5) . . ?
C37 C36 C35 116.6(5) . . ?
F11 C37 C36 119.4(5) . . ?
F11 C37 C38 118.6(5) . . ?
C36 C37 C38 122.0(5) . . ?
F12 C38 C37 117.5(4) . . ?
F12 C38 C33 120.0(4) . . ?
C37 C38 C33 122.6(5) . . ?
C40 C39 C44 117.1(5) . . ?
C40 C39 S4 122.0(4) . . ?
C44 C39 S4 120.8(4) . . ?
F13 C40 C39 120.3(5) . . ?
F13 C40 C41 118.5(5) . . ?
C39 C40 C41 121.2(5) . . ?
F14 C41 C42 119.7(5) . . ?
F14 C41 C40 118.9(5) . . ?
C42 C41 C40 121.3(5) . . ?
C43 C42 C41 117.8(5) . . ?
C42 C43 F15 120.8(5) . . ?
C42 C43 C44 121.7(5) . . ?
F15 C43 C44 117.5(6) . . ?
F16 C44 C39 120.6(5) . . ?
F16 C44 C43 118.5(5) . . ?
C39 C44 C43 120.9(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 N1 2.091(4) . ?
Pd1 N10 2.092(4) . ?
Pd1 S2 2.2682(16) . ?
Pd1 S1 2.3019(16) . ?
S1 C11 1.754(6) . ?
S2 C17 1.750(6) . ?
N1 C2 1.327(7) . ?
N1 C1 1.365(6) . ?
C1 C4A 1.401(7) . ?
C1 C10 1.418(7) . ?
C2 C3 1.388(8) . ?
C3 C4 1.363(9) . ?
C4 C4A 1.394(8) . ?
C4A C5 1.433(8) . ?
C5 C6 1.333(8) . ?
C6 C6A 1.429(8) . ?
C6A C7 1.402(8) . ?
C6A C10 1.405(7) . ?
C7 C8 1.355(9) . ?
C8 C9 1.392(8) . ?
C9 N10 1.327(7) . ?
N10 C10 1.360(6) . ?
C11 C16 1.387(8) . ?
C11 C12 1.389(8) . ?
C12 F1 1.337(7) . ?
C12 C13 1.373(8) . ?
C13 F2 1.345(7) . ?
C13 C14 1.364(10) . ?
C14 C15 1.352(9) . ?
C15 F3 1.347(8) . ?
C15 C16 1.377(9) . ?
C16 F4 1.343(6) . ?
C17 C22 1.379(8) . ?
C17 C18 1.392(9) . ?
C18 F5 1.336(7) . ?
C18 C19 1.365(9) . ?
C19 C20 1.346(10) . ?
C19 F6 1.359(8) . ?
C20 C21 1.352(11) . ?
C21 F7 1.343(8) . ?
C21 C22 1.387(9) . ?
C22 F8 1.331(7) . ?
Pd2 N23 2.082(4) . ?
Pd2 N32 2.083(4) . ?
Pd2 S4 2.2670(15) . ?
Pd2 S3 2.2883(13) . ?
S3 C33 1.755(5) . ?
S4 C39 1.768(5) . ?
N23 C24 1.315(7) . ?
N23 C23 1.362(6) . ?
C23 C26A 1.398(7) . ?
C23 C32 1.438(7) . ?
C24 C25 1.391(7) . ?
C25 C26 1.360(8) . ?
C26 C26A 1.405(8) . ?
C26A C27 1.425(8) . ?
C27 C28 1.332(8) . ?
C28 C28A 1.418(8) . ?
C28A C29 1.406(8) . ?
C28A C32 1.406(7) . ?
C29 C30 1.362(8) . ?
C30 C31 1.397(7) . ?
C31 N32 1.325(7) . ?
N32 C32 1.362(6) . ?
C33 C38 1.385(7) . ?
C33 C34 1.404(6) . ?
C34 F9 1.350(6) . ?
C34 C35 1.351(7) . ?
C35 F10 1.349(6) . ?
C35 C36 1.381(8) . ?
C36 C37 1.359(7) . ?
C37 F11 1.348(6) . ?
C37 C38 1.366(7) . ?
C38 F12 1.356(5) . ?
C39 C40 1.376(7) . ?
C39 C44 1.378(7) . ?
C40 F13 1.338(6) . ?
C40 C41 1.380(7) . ?
C41 F14 1.347(6) . ?
C41 C42 1.364(8) . ?
C42 C43 1.357(8) . ?
C43 F15 1.358(6) . ?
C43 C44 1.380(7) . ?
C44 F16 1.345(6) . ?
