# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 1565265'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H13 Br F10 N2 Pd S2'
_chemical_formula_weight         841.85

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3031(12)
_cell_length_b                   11.7857(15)
_cell_length_c                   14.3880(18)
_cell_angle_alpha                67.053(2)
_cell_angle_beta                 79.641(2)
_cell_angle_gamma                76.947(2)
_cell_volume                     1407.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8645
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      25.398

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    2.320
_shelx_estimated_absorpt_T_min   0.407
_shelx_estimated_absorpt_T_max   0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_T_max  0.7452
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer 01-670'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            12704
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5160
_reflns_number_gt                4733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+1.5689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5160
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.19876(2) 0.41405(2) 0.17987(2) 0.01858(8) Uani 1 1 d . . . . .
S1 S 0.37927(9) 0.25158(8) 0.24922(6) 0.03001(19) Uani 1 1 d . . . . .
S2 S 0.05167(8) 0.39212(7) 0.32925(5) 0.02306(16) Uani 1 1 d . . . . .
F1 F 0.1746(2) 0.06493(18) 0.35768(15) 0.0378(5) Uani 1 1 d . . . . .
F2 F 0.1406(2) -0.0717(2) 0.55613(17) 0.0485(6) Uani 1 1 d . . . . .
F3 F 0.2860(2) -0.0370(2) 0.68736(14) 0.0492(6) Uani 1 1 d . . . . .
F4 F 0.4711(2) 0.1334(2) 0.61699(15) 0.0460(5) Uani 1 1 d . . . . .
F5 F 0.5098(2) 0.26778(18) 0.41918(15) 0.0372(5) Uani 1 1 d . . . . .
F6 F 0.0558(2) 0.26735(17) 0.55119(13) 0.0340(4) Uani 1 1 d . . . . .
F7 F 0.1927(2) 0.3147(2) 0.67620(14) 0.0452(5) Uani 1 1 d . . . . .
F8 F 0.3443(2) 0.5095(2) 0.60528(17) 0.0505(6) Uani 1 1 d . . . . .
F9 F 0.3686(2) 0.6475(2) 0.40369(18) 0.0467(5) Uani 1 1 d . . . . .
F10 F 0.2407(2) 0.59626(17) 0.27537(13) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.3436(3) 0.1715(3) 0.3802(2) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.2499(3) 0.0839(3) 0.4197(2) 0.0266(7) Uani 1 1 d . . . . .
C3 C 0.2308(3) 0.0131(3) 0.5215(2) 0.0305(7) Uani 1 1 d . . . . .
C4 C 0.3052(4) 0.0303(3) 0.5878(2) 0.0311(7) Uani 1 1 d . . . . .
C5 C 0.3989(4) 0.1157(3) 0.5523(2) 0.0302(7) Uani 1 1 d . . . . .
C6 C 0.4170(3) 0.1850(3) 0.4499(2) 0.0258(7) Uani 1 1 d . . . . .
C7 C 0.1440(3) 0.4284(3) 0.4076(2) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.1338(3) 0.3617(3) 0.5114(2) 0.0269(7) Uani 1 1 d . . . . .
C9 C 0.2017(4) 0.3865(3) 0.5771(2) 0.0327(8) Uani 1 1 d . . . . .
C10 C 0.2803(4) 0.4830(3) 0.5411(3) 0.0353(8) Uani 1 1 d . . . . .
C11 C 0.2922(4) 0.5526(3) 0.4397(3) 0.0332(7) Uani 1 1 d . . . . .
C12 C 0.2257(3) 0.5257(3) 0.3741(2) 0.0279(7) Uani 1 1 d . . . . .
N13 N 0.3085(3) 0.4404(2) 0.03520(17) 0.0197(5) Uani 1 1 d . . . . .
C14 C 0.4312(3) 0.3730(3) 0.0074(2) 0.0238(6) Uani 1 1 d . . . . .
H14 H 0.480717 0.303643 0.058403 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4900(3) 0.4000(3) -0.0933(2) 0.0257(6) Uani 1 1 d . . . . .
H15 H 0.578372 0.349907 -0.110065 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4196(3) 0.4997(3) -0.1686(2) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.459019 0.519259 -0.237628 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2067(3) 0.6766(3) -0.2146(2) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.241784 0.700476 -0.284613 0.033 Uiso 1 1 calc R U . . .
C18 C 0.0799(4) 0.7420(3) -0.1849(2) 0.0279(7) Uani 1 1 d . . . . .
H18 H 0.027364 0.810960 -0.234495 0.033 Uiso 1 1 calc R U . . .
C19 C -0.1092(3) 0.7722(3) -0.0453(2) 0.0260(7) Uani 1 1 d . . . . .
H19 H -0.166862 0.841180 -0.091638 0.031 Uiso 1 1 calc R U . . .
C20 C -0.1539(3) 0.7331(3) 0.0558(2) 0.0268(7) Uani 1 1 d . . . . .
H20 H -0.242678 0.775430 0.080414 0.032 Uiso 1 1 calc R U . . .
C21 C -0.0696(3) 0.6306(3) 0.1239(2) 0.0245(6) Uani 1 1 d . . . . .
H21 H -0.103366 0.604219 0.194129 0.029 Uiso 1 1 calc R U . . .
N22 N 0.0555(3) 0.5691(2) 0.09374(18) 0.0200(5) Uani 1 1 d . . . . .
C23 C 0.2366(3) 0.5387(3) -0.0388(2) 0.0203(6) Uani 1 1 d . . . . .
C24 C 0.2889(3) 0.5719(3) -0.1420(2) 0.0232(6) Uani 1 1 d . . . . .
C25 C 0.1027(3) 0.6080(3) -0.0079(2) 0.0201(6) Uani 1 1 d . . . . .
C26 C 0.0236(3) 0.7095(3) -0.0806(2) 0.0235(6) Uani 1 1 d . . . . .
Br1 Br 0.30253(5) -0.07478(4) -0.08502(3) 0.05057(12) Uani 1 1 d . . . . .
C27 C 0.2487(4) -0.0913(3) 0.0525(3) 0.0373(8) Uani 1 1 d . . . . .
C28 C 0.1069(4) -0.1081(3) 0.0952(3) 0.0423(9) Uani 1 1 d . . . . .
H28 H 0.037435 -0.113121 0.056554 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0663(5) -0.1177(4) 0.1946(3) 0.0480(10) Uani 1 1 d . . . . .
H29 H -0.031560 -0.129316 0.224462 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1657(5) -0.1106(3) 0.2503(3) 0.0473(10) Uani 1 1 d . . . . .
H30 H 0.137294 -0.117880 0.318903 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3076(5) -0.0928(4) 0.2070(3) 0.0485(10) Uani 1 1 d . . . . .
H31 H 0.376257 -0.086762 0.245681 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3504(4) -0.0837(3) 0.1076(3) 0.0433(9) Uani 1 1 d . . . . .
H32 H 0.448409 -0.072282 0.077809 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N13 2.085(2) . ?
Pd1 N22 2.093(2) . ?
Pd1 S1 2.2677(8) . ?
Pd1 S2 2.2865(8) . ?
S1 C1 1.755(3) . ?
S2 C7 1.755(3) . ?
F1 C2 1.337(3) . ?
F2 C3 1.338(4) . ?
F3 C4 1.341(4) . ?
F4 C5 1.342(4) . ?
F5 C6 1.342(4) . ?
F6 C8 1.345(4) . ?
F7 C9 1.343(4) . ?
F8 C10 1.346(4) . ?
F9 C11 1.341(4) . ?
F10 C12 1.338(4) . ?
C1 C6 1.384(4) . ?
C1 C2 1.385(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.372(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.379(4) . ?
C7 C8 1.389(4) . ?
C7 C12 1.397(4) . ?
C8 C9 1.375(5) . ?
C9 C10 1.370(5) . ?
C10 C11 1.366(5) . ?
C11 C12 1.381(5) . ?
N13 C14 1.329(4) . ?
N13 C23 1.367(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.378(4) . ?
C16 C24 1.403(4) . ?
C17 C18 1.355(5) . ?
C17 C24 1.434(4) . ?
C18 C26 1.425(4) . ?
C19 C20 1.359(5) . ?
C19 C26 1.409(4) . ?
C20 C21 1.399(4) . ?
C21 N22 1.323(4) . ?
N22 C25 1.371(4) . ?
C23 C24 1.402(4) . ?
C23 C25 1.429(4) . ?
C25 C26 1.403(4) . ?
Br1 C27 1.895(4) . ?
C27 C28 1.374(5) . ?
C27 C32 1.377(5) . ?
C28 C29 1.378(6) . ?
C29 C30 1.363(6) . ?
C30 C31 1.379(6) . ?
C31 C32 1.382(6) . ?

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
N13 Pd1 N22 80.07(9) . . ?
N13 Pd1 S1 90.62(7) . . ?
N22 Pd1 S1 170.57(7) . . ?
N13 Pd1 S2 172.88(7) . . ?
N22 Pd1 S2 94.23(7) . . ?
S1 Pd1 S2 95.16(3) . . ?
C1 S1 Pd1 114.52(10) . . ?
C7 S2 Pd1 108.18(10) . . ?
C6 C1 C2 115.8(3) . . ?
C6 C1 S1 121.6(2) . . ?
C2 C1 S1 122.3(2) . . ?
F1 C2 C3 117.4(3) . . ?
F1 C2 C1 119.8(3) . . ?
C3 C2 C1 122.8(3) . . ?
F2 C3 C4 119.9(3) . . ?
F2 C3 C2 120.8(3) . . ?
C4 C3 C2 119.3(3) . . ?
F3 C4 C5 120.2(3) . . ?
F3 C4 C3 119.9(3) . . ?
C5 C4 C3 120.0(3) . . ?
F4 C5 C4 120.1(3) . . ?
F4 C5 C6 120.1(3) . . ?
C4 C5 C6 119.7(3) . . ?
F5 C6 C5 117.2(3) . . ?
F5 C6 C1 120.4(3) . . ?
C5 C6 C1 122.4(3) . . ?
C8 C7 C12 115.2(3) . . ?
C8 C7 S2 120.0(2) . . ?
C12 C7 S2 124.8(2) . . ?
F6 C8 C9 117.4(3) . . ?
F6 C8 C7 119.6(3) . . ?
C9 C8 C7 122.9(3) . . ?
F7 C9 C10 120.2(3) . . ?
F7 C9 C8 119.8(3) . . ?
C10 C9 C8 120.0(3) . . ?
F8 C10 C11 120.3(3) . . ?
F8 C10 C9 120.2(3) . . ?
C11 C10 C9 119.4(3) . . ?
F9 C11 C10 119.9(3) . . ?
F9 C11 C12 119.9(3) . . ?
C10 C11 C12 120.2(3) . . ?
F10 C12 C11 118.0(3) . . ?
F10 C12 C7 119.7(3) . . ?
C11 C12 C7 122.3(3) . . ?
C14 N13 C23 118.3(2) . . ?
C14 N13 Pd1 129.0(2) . . ?
C23 N13 Pd1 112.68(19) . . ?
N13 C14 C15 122.7(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C24 119.1(3) . . ?
C18 C17 C24 121.0(3) . . ?
C17 C18 C26 121.3(3) . . ?
C20 C19 C26 119.3(3) . . ?
C19 C20 C21 120.2(3) . . ?
N22 C21 C20 122.3(3) . . ?
C21 N22 C25 118.2(2) . . ?
C21 N22 Pd1 129.3(2) . . ?
C25 N22 Pd1 112.51(18) . . ?
N13 C23 C24 122.5(3) . . ?
N13 C23 C25 117.6(2) . . ?
C24 C23 C25 119.9(3) . . ?
C23 C24 C16 117.8(3) . . ?
C23 C24 C17 118.8(3) . . ?
C16 C24 C17 123.4(3) . . ?
N22 C25 C26 122.7(3) . . ?
N22 C25 C23 117.1(2) . . ?
C26 C25 C23 120.1(3) . . ?
C25 C26 C19 117.2(3) . . ?
C25 C26 C18 118.8(3) . . ?
C19 C26 C18 123.9(3) . . ?
C28 C27 C32 120.9(4) . . ?
C28 C27 Br1 119.2(3) . . ?
C32 C27 Br1 119.9(3) . . ?
C27 C28 C29 119.5(4) . . ?
C30 C29 C28 120.4(4) . . ?
C29 C30 C31 120.0(4) . . ?
C30 C31 C32 120.4(4) . . ?
C27 C32 C31 118.9(4) . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.093



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1565268'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   14.509(4)
_cell_length_b                   26.431(8)
_cell_length_c                   13.922(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.714(4)
_cell_angle_gamma                90
_cell_volume                     5057(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9524
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.90

_exptl_crystal_description       platty
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    1.771
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_T_max  0.7452
_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_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
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer 01-670'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            40170
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.670
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9273
_reflns_number_gt                6341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9273
_refine_ls_number_parameters     794
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.108



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1565267'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   14.2508(15)
_cell_length_b                   25.660(3)
_cell_length_c                   13.5876(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.514(2)
_cell_angle_gamma                90
_cell_volume                     4968.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7876
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.65

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.997
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_T_max  0.7452
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer 01-670'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            33272
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9096
_reflns_number_gt                6386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+2.6549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9096
_refine_ls_number_parameters     903
_refine_ls_number_restraints     802
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.082



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1565266'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H10 F8 N2 Pd S2'
_chemical_formula_sum            'C24 H10 F8 N2 Pd S2'
_chemical_formula_weight         648.86

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   21.8004(15)
_cell_length_b                   7.7043(5)
_cell_length_c                   27.2357(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.6400(10)
_cell_angle_gamma                90
_cell_volume                     4425.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9286
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.33

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.113
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_T_max  0.7452
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker Smart APEX AXS CCD area detector 01-670'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.83
_diffrn_reflns_number            35321
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8123
_reflns_number_gt                6453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+2.0749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8123
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.093



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1565269'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   14.327(5)
_cell_length_b                   26.002(9)
_cell_length_c                   13.617(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.256(5)
_cell_angle_gamma                90
_cell_volume                     5072(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.37

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             2776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.030
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  0.7452
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer 01-670'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_reflns_number            55026
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         25.649
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9498
_reflns_number_gt                7182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+3.5715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9498
_refine_ls_number_parameters     794
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067



