# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_cmpnd_A
_audit_block_doi                 10.5517/ccdc.csd.cc2jfkyh
_database_code_depnum_ccdc_archive 'CCDC 2336747'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea (ISQCH, CSIC and  Zaragoza University)
Spain
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;



_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 F3 N3 O5 Pd, C H Cl3'
_chemical_formula_sum            'C29 H27 Cl3 F3 N3 O5 Pd'
_chemical_formula_weight         767.28
_chemical_melting_point          ?


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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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.
;


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


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

_cell_length_a                   12.1193(6)
_cell_length_b                   14.8888(7)
_cell_length_c                   18.4550(8)
_cell_angle_alpha                89.484(2)
_cell_angle_beta                 80.014(2)
_cell_angle_gamma                80.670(2)
_cell_volume                     3235.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.996
_cell_measurement_theta_min      2.241
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?


_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            416895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.997
_diffrn_reflns_theta_min         1.890


_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17560
_reflns_number_total             26272
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'


_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'


_refine_diff_density_max         1.624
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         26272
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+4.5601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          
;
Asymmetric unit contains two Pd complex and two CHCl3
solvent molecules.
-CF3 fragments have been found to be disordered. They 
have been included in the model in two sets of
positions and refined with complementary occupancy
factors.

High values of anisotropic displacement parameters 
of chlorine atoms of one of the CHCl3 molecules may be due 
to a disorder. Attempts to define two sets of positions
lead to unrealistic Cl---Cl distances. Therefore, final 
model only include one position for each atom.

Hydrogen atoms have been included in the model in
calculated positions and refined with a riding
model.
;


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C78 \\sim C77-C78A
 with sigma of 0.02
 C78-F51A \\sim C78A-F53B
 with sigma of 0.02
 C78-F53A \\sim C78A-F52B
 with sigma of 0.02
 C78-F52A \\sim C78A-F51B
 with sigma of 0.02
 C77-F51A \\sim C77-F53B
 with sigma of 0.04
 C77-F53A \\sim C77-F52B
 with sigma of 0.04
 C77-F52A \\sim C77-F51B
 with sigma of 0.04
 F51A-F53A \\sim F53B-F52B
 with sigma of 0.04
 F51A-F52A \\sim F53B-F51B
 with sigma of 0.04
 F53A-F52A \\sim F52B-F51B
 with sigma of 0.04
3. Others
 Sof(F1B)=Sof(F3B)=Sof(F2B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(C78A)=Sof(F53B)=Sof(F52B)=Sof(F51B)=1-FVAR(2)
 Sof(C78)=Sof(F51A)=Sof(F53A)=Sof(F52A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C81(H81), C91(H91)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C63(H63A,H63B), C64(H64A,H64B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C52(H52), C55(H55), C59(H59),
  C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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 -0.00721(2) 0.60380(2) 0.84489(2) 0.01885(4) Uani 1 1 d . . . . .
O1 O -0.30249(17) 0.52297(14) 1.08064(10) 0.0345(4) Uani 1 1 d . . . . .
O2 O 0.15921(16) 0.18771(12) 0.84802(11) 0.0327(4) Uani 1 1 d . . . . .
O3 O 0.22444(15) 0.28024(12) 0.73349(10) 0.0286(4) Uani 1 1 d . . . . .
O4 O -0.03442(14) 0.74959(11) 0.84401(9) 0.0238(3) Uani 1 1 d . . . . .
O5 O 0.07524(17) 0.75055(12) 0.93048(10) 0.0318(4) Uani 1 1 d . . . . .
N1 N -0.15179(17) 0.60260(13) 0.91929(10) 0.0216(4) Uani 1 1 d . . . . .
N2 N -0.30676(17) 0.64731(14) 1.00373(11) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.13576(16) 0.61377(12) 0.77187(11) 0.0212(4) Uani 1 1 d . . . . .
F1A F -0.0943(8) 0.9293(5) 0.8693(12) 0.063(3) Uani 0.52(3) 1 d . . P A 1
F2A F 0.0384(18) 0.9298(9) 0.9323(7) 0.083(4) Uani 0.52(3) 1 d . . P A 1
F3A F 0.0712(10) 0.9080(7) 0.8155(7) 0.073(3) Uani 0.52(3) 1 d . . P A 1
C1 C 0.03257(19) 0.46824(14) 0.84484(12) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.10890(19) 0.42163(15) 0.78626(13) 0.0220(4) Uani 1 1 d . . . . .
H2 H 0.133904 0.454422 0.743817 0.026 Uiso 1 1 calc R U . . .
C3 C 0.14923(19) 0.32874(15) 0.78835(13) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.1131(2) 0.27881(15) 0.85062(14) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.0370(2) 0.32216(16) 0.90758(14) 0.0244(4) Uani 1 1 d . . . . .
H5 H 0.012222 0.288527 0.949564 0.029 Uiso 1 1 calc R U . . .
C6 C -0.00584(19) 0.41620(15) 0.90558(13) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.2794(2) 0.33023(19) 0.67515(14) 0.0327(5) Uani 1 1 d . . . . .
H7A H 0.337051 0.288299 0.642511 0.049 Uiso 1 1 calc R U . . .
H7B H 0.315675 0.375750 0.695975 0.049 Uiso 1 1 calc R U . . .
H7C H 0.222994 0.360825 0.647087 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1235(3) 0.13672(18) 0.91137(17) 0.0387(6) Uani 1 1 d . . . . .
H8A H 0.164480 0.074103 0.905335 0.058 Uiso 1 1 calc R U . . .
H8B H 0.041739 0.136223 0.916935 0.058 Uiso 1 1 calc R U . . .
H8C H 0.139951 0.164877 0.955261 0.058 Uiso 1 1 calc R U . . .
C9 C -0.0934(2) 0.45123(16) 0.96646(13) 0.0234(4) Uani 1 1 d . . . . .
H9 H -0.106099 0.412137 1.006965 0.028 Uiso 1 1 calc R U . . .
C10 C -0.15922(19) 0.53394(16) 0.97163(12) 0.0221(4) Uani 1 1 d . . . . .
C11 C -0.2603(2) 0.56213(17) 1.02731(13) 0.0265(5) Uani 1 1 d . . . . .
C12 C -0.24098(19) 0.66656(16) 0.93821(12) 0.0222(4) Uani 1 1 d . . . . .
C13 C -0.4221(2) 0.69205(19) 1.03462(14) 0.0305(5) Uani 1 1 d . . . . .
H13A H -0.469824 0.644691 1.049279 0.037 Uiso 1 1 calc R U . . .
H13B H -0.454226 0.728418 0.995786 0.037 Uiso 1 1 calc R U . . .
C14 C -0.4287(3) 0.7545(2) 1.10133(17) 0.0418(7) Uani 1 1 d . . . . .
H14A H -0.362626 0.786990 1.093096 0.050 Uiso 1 1 calc R U . . .
H14B H -0.498213 0.800673 1.105380 0.050 Uiso 1 1 calc R U . . .
C15 C -0.4302(3) 0.7047(3) 1.17280(17) 0.0486(8) Uani 1 1 d . . . . .
H15A H -0.360806 0.659751 1.169750 0.073 Uiso 1 1 calc R U . . .
H15B H -0.496537 0.673653 1.182138 0.073 Uiso 1 1 calc R U . . .
H15C H -0.434315 0.748300 1.213026 0.073 Uiso 1 1 calc R U . . .
C16 C -0.27682(19) 0.74355(16) 0.89271(13) 0.0236(4) Uani 1 1 d . . . . .
C17 C -0.3205(2) 0.83029(18) 0.92246(15) 0.0314(5) Uani 1 1 d . . . . .
H17 H -0.322645 0.842206 0.973221 0.038 Uiso 1 1 calc R U . . .
C18 C -0.3609(3) 0.89950(19) 0.87804(18) 0.0394(6) Uani 1 1 d . . . . .
H18 H -0.389643 0.958782 0.898394 0.047 Uiso 1 1 calc R U . . .
C19 C -0.3593(2) 0.8824(2) 0.80458(18) 0.0392(6) Uani 1 1 d . . . . .
H19 H -0.388139 0.929583 0.774618 0.047 Uiso 1 1 calc R U . . .
C20 C -0.3157(2) 0.7963(2) 0.77428(16) 0.0353(6) Uani 1 1 d . . . . .
H20 H -0.314481 0.784599 0.723598 0.042 Uiso 1 1 calc R U . . .
C21 C -0.2739(2) 0.72723(17) 0.81815(14) 0.0269(5) Uani 1 1 d . . . . .
H21 H -0.243113 0.668537 0.797199 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1235(2) 0.63547(16) 0.70253(13) 0.0261(5) Uani 1 1 d . . . . .
H22 H 0.050584 0.638990 0.689342 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2126(2) 0.65282(18) 0.64982(15) 0.0319(5) Uani 1 1 d . . . . .
H23 H 0.201221 0.668169 0.601274 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3186(2) 0.64743(19) 0.66901(17) 0.0364(6) Uani 1 1 d . . . . .
H24 H 0.381595 0.659273 0.633999 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3311(2) 0.6245(2) 0.74016(18) 0.0403(7) Uani 1 1 d . . . . .
H25 H 0.403491 0.619809 0.754401 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2386(2) 0.60834(19) 0.79043(15) 0.0318(5) Uani 1 1 d . . . . .
H26 H 0.247978 0.593043 0.839326 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0176(2) 0.78577(15) 0.88624(13) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.0073(2) 0.88994(17) 0.87791(15) 0.0309(5) Uani 1 1 d . . . . .
Pd51 Pd 0.96989(2) 0.73755(2) 0.45387(2) 0.01893(4) Uani 1 1 d . . . . .
O51 O 1.12384(14) 0.41397(11) 0.31971(9) 0.0234(3) Uani 1 1 d . . . . .
O52 O 0.56000(16) 0.55768(13) 0.58755(12) 0.0373(5) Uani 1 1 d . . . . .
O53 O 0.54484(16) 0.73200(13) 0.59242(12) 0.0373(4) Uani 1 1 d . . . . .
O54 O 1.11408(14) 0.80758(11) 0.42894(9) 0.0246(3) Uani 1 1 d . . . . .
O55 O 1.21653(17) 0.68794(14) 0.47417(12) 0.0380(4) Uani 1 1 d . . . . .
N51 N 1.02629(16) 0.64394(12) 0.37158(10) 0.0200(3) Uani 1 1 d . . . . .
N52 N 1.15508(16) 0.56018(12) 0.28711(10) 0.0203(3) Uani 1 1 d . . . . .
N53 N 0.92874(17) 0.81985(13) 0.54477(11) 0.0217(4) Uani 1 1 d . . . . .
C51 C 0.83757(19) 0.67614(15) 0.48691(12) 0.0207(4) Uani 1 1 d . . . . .
C52 C 0.7362(2) 0.72768(16) 0.52368(14) 0.0257(5) Uani 1 1 d . . . . .
H52 H 0.729882 0.792023 0.526744 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6451(2) 0.68654(17) 0.55567(14) 0.0279(5) Uani 1 1 d . . . . .
C54 C 0.6536(2) 0.59096(17) 0.55260(14) 0.0270(5) Uani 1 1 d . . . . .
C55 C 0.75109(19) 0.53955(16) 0.51542(13) 0.0234(4) Uani 1 1 d . . . . .
H55 H 0.756934 0.475216 0.512844 0.028 Uiso 1 1 calc R U . . .
C56 C 0.84300(19) 0.58142(15) 0.48086(12) 0.0211(4) Uani 1 1 d . . . . .
C57 C 0.5284(2) 0.82919(19) 0.59303(19) 0.0398(7) Uani 1 1 d . . . . .
H57A H 0.538176 0.850675 0.542329 0.060 Uiso 1 1 calc R U . . .
H57B H 0.584073 0.850390 0.618594 0.060 Uiso 1 1 calc R U . . .
H57C H 0.451510 0.853194 0.618594 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5632(3) 0.4614(2) 0.58287(19) 0.0428(7) Uani 1 1 d . . . . .
H58A H 0.573802 0.442336 0.531112 0.064 Uiso 1 1 calc R U . . .
H58B H 0.491684 0.445812 0.609283 0.064 Uiso 1 1 calc R U . . .
H58C H 0.626465 0.430166 0.605029 0.064 Uiso 1 1 calc R U . . .
C59 C 0.93605(19) 0.52318(15) 0.43552(12) 0.0203(4) Uani 1 1 d . . . . .
H59 H 0.940522 0.459322 0.441497 0.024 Uiso 1 1 calc R U . . .
C60 C 1.01709(19) 0.55229(14) 0.38535(12) 0.0196(4) Uani 1 1 d . . . . .
C61 C 1.10208(19) 0.49617(15) 0.33065(12) 0.0204(4) Uani 1 1 d . . . . .
C62 C 1.10509(19) 0.64586(15) 0.31350(12) 0.0207(4) Uani 1 1 d . . . . .
C63 C 1.22850(19) 0.53597(15) 0.21598(12) 0.0220(4) Uani 1 1 d . . . . .
H63A H 1.225247 0.590268 0.184584 0.026 Uiso 1 1 calc R U . . .
H63B H 1.198386 0.488640 0.191508 0.026 Uiso 1 1 calc R U . . .
C64 C 1.3518(2) 0.50100(17) 0.22107(14) 0.0262(5) Uani 1 1 d . . . . .
H64A H 1.356663 0.446015 0.251669 0.031 Uiso 1 1 calc R U . . .
H64B H 1.383618 0.548010 0.244726 0.031 Uiso 1 1 calc R U . . .
C65 C 1.4204(2) 0.47791(19) 0.14417(15) 0.0332(5) Uani 1 1 d . . . . .
H65A H 1.408286 0.530378 0.112383 0.050 Uiso 1 1 calc R U . . .
H65B H 1.395744 0.425577 0.123640 0.050 Uiso 1 1 calc R U . . .
H65C H 1.501290 0.462959 0.147117 0.050 Uiso 1 1 calc R U . . .
C66 C 1.1339(2) 0.72944(15) 0.27764(13) 0.0234(4) Uani 1 1 d . . . . .
C67 C 1.0462(2) 0.79575(16) 0.26364(14) 0.0271(5) Uani 1 1 d . . . . .
H67 H 0.969426 0.787874 0.279045 0.033 Uiso 1 1 calc R U . . .
C68 C 1.0712(3) 0.87378(17) 0.22695(15) 0.0353(6) Uani 1 1 d . . . . .
H68 H 1.011455 0.918542 0.215919 0.042 Uiso 1 1 calc R U . . .
C69 C 1.1830(3) 0.88667(18) 0.20634(17) 0.0463(8) Uani 1 1 d . . . . .
H69 H 1.199721 0.939948 0.180936 0.056 Uiso 1 1 calc R U . . .
C70 C 1.2704(3) 0.82181(19) 0.22281(19) 0.0465(8) Uani 1 1 d . . . . .
H70 H 1.346752 0.831863 0.210487 0.056 Uiso 1 1 calc R U . . .
C71 C 1.2466(2) 0.74243(18) 0.25717(17) 0.0350(6) Uani 1 1 d . . . . .
H71 H 1.306635 0.696969 0.266790 0.042 Uiso 1 1 calc R U . . .
C72 C 0.9296(2) 0.78192(16) 0.61112(13) 0.0249(4) Uani 1 1 d . . . . .
H72 H 0.932472 0.717937 0.614961 0.030 Uiso 1 1 calc R U . . .
C73 C 0.9264(3) 0.83264(19) 0.67362(14) 0.0334(6) Uani 1 1 d . . . . .
H73 H 0.929707 0.803876 0.719527 0.040 Uiso 1 1 calc R U . . .
C74 C 0.9183(3) 0.9260(2) 0.66859(16) 0.0394(7) Uani 1 1 d . . . . .
H74 H 0.916324 0.962244 0.711021 0.047 Uiso 1 1 calc R U . . .
C75 C 0.9132(3) 0.96600(18) 0.60118(16) 0.0384(6) Uani 1 1 d . . . . .
H75 H 0.905280 1.030258 0.596789 0.046 Uiso 1 1 calc R U . . .
C76 C 0.9199(2) 0.91085(16) 0.54030(14) 0.0295(5) Uani 1 1 d . . . . .
H76 H 0.918092 0.938116 0.493695 0.035 Uiso 1 1 calc R U . . .
C77 C 1.2008(2) 0.76420(17) 0.44956(13) 0.0270(5) Uani 1 1 d D . . . .
C78 C 1.2954(11) 0.8228(9) 0.4483(9) 0.064(6) Uani 0.54(3) 1 d D . P B 1
Cl1 Cl 0.38769(9) 0.76548(7) 0.89233(5) 0.0586(2) Uani 1 1 d . . . . .
Cl2 Cl 0.31257(10) 0.90224(7) 1.00668(6) 0.0655(3) Uani 1 1 d . . . . .
Cl3 Cl 0.28595(8) 0.71656(7) 1.03906(6) 0.0566(2) Uani 1 1 d . . . . .
C81 C 0.2857(3) 0.8004(2) 0.97111(19) 0.0442(7) Uani 1 1 d . . . . .
H81 H 0.208961 0.811978 0.956616 0.053 Uiso 1 1 calc R U . . .
F1B F -0.0943(10) 0.9311(6) 0.9083(12) 0.068(3) Uani 0.48(3) 1 d . . P A 2
F3B F 0.031(2) 0.9166(7) 0.8119(5) 0.082(5) Uani 0.48(3) 1 d . . P A 2
F2B F 0.0769(14) 0.9248(10) 0.9117(12) 0.075(4) Uani 0.48(3) 1 d . . P A 2
F51A F 1.3092(13) 0.8728(10) 0.3871(7) 0.076(4) Uani 0.54(3) 1 d D . P B 1
F53A F 1.3948(10) 0.7725(10) 0.4495(10) 0.082(4) Uani 0.54(3) 1 d D . P B 1
F52A F 1.2755(12) 0.8807(8) 0.5020(6) 0.087(4) Uani 0.54(3) 1 d D . P B 1
Cl51 Cl 1.55043(10) 0.91721(7) 0.32986(8) 0.0876(4) Uani 1 1 d . . . . .
Cl52 Cl 1.66683(12) 1.02495(8) 0.22565(9) 0.0961(5) Uani 1 1 d . . . . .
Cl53 Cl 1.77003(15) 0.95973(14) 0.34654(11) 0.1330(8) Uani 1 1 d . . . . .
C91 C 1.6852(3) 0.9348(2) 0.2867(2) 0.0557(10) Uani 1 1 d . . . . .
H91 H 1.723781 0.878642 0.257670 0.067 Uiso 1 1 calc R U . . .
C78A C 1.3050(11) 0.8148(10) 0.4422(9) 0.037(4) Uani 0.46(3) 1 d D . P B 2
F53B F 1.4001(11) 0.7590(11) 0.412(2) 0.115(8) Uani 0.46(3) 1 d D . P B 2
F52B F 1.321(2) 0.835(3) 0.5079(8) 0.149(9) Uani 0.46(3) 1 d D . P B 2
F51B F 1.2990(14) 0.8853(10) 0.4031(12) 0.084(5) Uani 0.46(3) 1 d D . 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 O4 2.1424(16) . ?
Pd1 N1 2.0324(19) . ?
Pd1 N3 2.0274(19) . ?
Pd1 C1 1.998(2) . ?
O1 C11 1.217(3) . ?
O2 C4 1.379(3) . ?
O2 C8 1.430(3) . ?
O3 C3 1.363(3) . ?
O3 C7 1.433(3) . ?
O4 C27 1.258(3) . ?
O5 C27 1.225(3) . ?
N1 C10 1.403(3) . ?
N1 C12 1.319(3) . ?
N2 C11 1.399(3) . ?
N2 C12 1.383(3) . ?
N2 C13 1.466(3) . ?
N3 C22 1.344(3) . ?
N3 C26 1.339(3) . ?
F1A C28 1.310(8) . ?
F2A C28 1.310(12) . ?
F3A C28 1.323(10) . ?
C1 C2 1.402(3) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.362(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(3) . ?
C6 C9 1.442(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.349(3) . ?
C10 C11 1.462(3) . ?
C12 C16 1.468(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.533(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(3) . ?
C16 C21 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.544(3) . ?
C28 F1B 1.314(9) . ?
C28 F3B 1.277(10) . ?
C28 F2B 1.304(11) . ?
Pd51 O54 2.1577(16) . ?
Pd51 N51 2.0212(19) . ?
Pd51 N53 2.0281(19) . ?
Pd51 C51 1.976(2) . ?
O51 C61 1.220(3) . ?
O52 C54 1.368(3) . ?
O52 C58 1.430(3) . ?
O53 C53 1.360(3) . ?
O53 C57 1.428(3) . ?
O54 C77 1.258(3) . ?
O55 C77 1.217(3) . ?
N51 C60 1.404(3) . ?
N51 C62 1.310(3) . ?
N52 C61 1.404(3) . ?
N52 C62 1.375(3) . ?
N52 C63 1.464(3) . ?
N53 C72 1.345(3) . ?
N53 C76 1.345(3) . ?
C51 C52 1.404(3) . ?
C51 C56 1.406(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 C54 1.411(3) . ?
C54 C55 1.374(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.417(3) . ?
C56 C59 1.447(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.351(3) . ?
C60 C61 1.468(3) . ?
C62 C66 1.468(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.520(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.526(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.386(3) . ?
C66 C71 1.397(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.384(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.376(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.546(11) . ?
C77 C78A 1.558(8) . ?
C78 F51A 1.349(15) . ?
C78 F53A 1.314(15) . ?
C78 F52A 1.284(16) . ?
Cl1 C81 1.759(4) . ?
Cl2 C81 1.757(3) . ?
Cl3 C81 1.762(3) . ?
C81 H81 1.0000 . ?
Cl51 C91 1.748(4) . ?
Cl52 C91 1.755(4) . ?
Cl53 C91 1.715(5) . ?
C91 H91 1.0000 . ?
C78A F53B 1.345(16) . ?
C78A F52B 1.303(14) . ?
C78A F51B 1.269(14) . ?

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 O4 91.92(7) . . ?
N3 Pd1 O4 84.45(7) . . ?
N3 Pd1 N1 176.31(7) . . ?
C1 Pd1 O4 175.02(8) . . ?
C1 Pd1 N1 92.09(8) . . ?
C1 Pd1 N3 91.51(8) . . ?
C4 O2 C8 115.9(2) . . ?
C3 O3 C7 117.60(19) . . ?
C27 O4 Pd1 114.33(14) . . ?
C10 N1 Pd1 120.93(15) . . ?
C12 N1 Pd1 130.41(15) . . ?
C12 N1 C10 107.46(19) . . ?
C11 N2 C13 122.1(2) . . ?
C12 N2 C11 108.7(2) . . ?
C12 N2 C13 127.2(2) . . ?
C22 N3 Pd1 117.23(16) . . ?
C26 N3 Pd1 123.71(17) . . ?
C26 N3 C22 118.8(2) . . ?
C2 C1 Pd1 120.48(16) . . ?
C2 C1 C6 117.1(2) . . ?
C6 C1 Pd1 122.21(17) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
O3 C3 C2 124.5(2) . . ?
O3 C3 C4 115.5(2) . . ?
C2 C3 C4 119.9(2) . . ?
O2 C4 C3 115.6(2) . . ?
C5 C4 O2 125.2(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 C9 124.2(2) . . ?
C5 C6 C9 115.4(2) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9 116.7 . . ?
C10 C9 C6 126.5(2) . . ?
C10 C9 H9 116.7 . . ?
N1 C10 C11 108.3(2) . . ?
C9 C10 N1 125.8(2) . . ?
C9 C10 C11 125.4(2) . . ?
O1 C11 N2 124.9(2) . . ?
O1 C11 C10 131.2(2) . . ?
N2 C11 C10 103.78(19) . . ?
N1 C12 N2 111.6(2) . . ?
N1 C12 C16 125.6(2) . . ?
N2 C12 C16 122.3(2) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
N2 C13 C14 114.2(2) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.6(3) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C12 122.3(2) . . ?
C17 C16 C21 119.2(2) . . ?
C21 C16 C12 118.4(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
N3 C22 H22 118.7 . . ?
N3 C22 C23 122.6(2) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(3) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
N3 C26 C25 121.4(3) . . ?
N3 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O4 C27 C28 113.1(2) . . ?
O5 C27 O4 129.7(2) . . ?
O5 C27 C28 117.2(2) . . ?
F1A C28 F2A 109.7(7) . . ?
F1A C28 F3A 102.5(8) . . ?
F1A C28 C27 113.3(4) . . ?
F2A C28 F3A 108.7(9) . . ?
F2A C28 C27 112.8(6) . . ?
F3A C28 C27 109.3(5) . . ?
F1B C28 C27 110.9(5) . . ?
F3B C28 C27 114.9(5) . . ?
F3B C28 F1B 109.5(7) . . ?
F3B C28 F2B 103.4(8) . . ?
F2B C28 C27 112.7(6) . . ?
F2B C28 F1B 104.7(8) . . ?
N51 Pd51 O54 94.77(7) . . ?
N51 Pd51 N53 171.63(8) . . ?
N53 Pd51 O54 84.02(7) . . ?
C51 Pd51 O54 174.42(8) . . ?
C51 Pd51 N51 89.82(8) . . ?
C51 Pd51 N53 90.98(8) . . ?
C54 O52 C58 116.9(2) . . ?
C53 O53 C57 117.8(2) . . ?
C77 O54 Pd51 112.10(15) . . ?
C60 N51 Pd51 119.29(14) . . ?
C62 N51 Pd51 128.91(15) . . ?
C62 N51 C60 107.51(18) . . ?
C61 N52 C63 122.47(18) . . ?
C62 N52 C61 108.36(18) . . ?
C62 N52 C63 127.39(18) . . ?
C72 N53 Pd51 118.63(15) . . ?
C76 N53 Pd51 121.88(16) . . ?
C76 N53 C72 118.5(2) . . ?
C52 C51 Pd51 118.97(17) . . ?
C52 C51 C56 118.0(2) . . ?
C56 C51 Pd51 122.77(17) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(2) . . ?
C53 C52 H52 119.3 . . ?
O53 C53 C52 124.6(2) . . ?
O53 C53 C54 115.3(2) . . ?
C52 C53 C54 120.1(2) . . ?
O52 C54 C53 115.1(2) . . ?
O52 C54 C55 125.5(2) . . ?
C55 C54 C53 119.3(2) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(2) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.3(2) . . ?
C51 C56 C59 122.9(2) . . ?
C55 C56 C59 116.7(2) . . ?
O53 C57 H57A 109.5 . . ?
O53 C57 H57B 109.5 . . ?
O53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O52 C58 H58A 109.5 . . ?
O52 C58 H58B 109.5 . . ?
O52 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59 117.4 . . ?
C60 C59 C56 125.3(2) . . ?
C60 C59 H59 117.4 . . ?
N51 C60 C61 107.84(18) . . ?
C59 C60 N51 125.0(2) . . ?
C59 C60 C61 126.9(2) . . ?
O51 C61 N52 124.6(2) . . ?
O51 C61 C60 131.6(2) . . ?
N52 C61 C60 103.75(18) . . ?
N51 C62 N52 112.48(19) . . ?
N51 C62 C66 124.4(2) . . ?
N52 C62 C66 123.1(2) . . ?
N52 C63 H63A 108.7 . . ?
N52 C63 H63B 108.7 . . ?
N52 C63 C64 114.20(19) . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C63 C64 C65 109.8(2) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C62 118.4(2) . . ?
C67 C66 C71 120.2(2) . . ?
C71 C66 C62 121.4(2) . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C66 C71 H71 120.1 . . ?
C70 C71 C66 119.7(3) . . ?
C70 C71 H71 120.1 . . ?
N53 C72 H72 118.9 . . ?
N53 C72 C73 122.2(2) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.0(3) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.3(3) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.7(2) . . ?
C76 C75 H75 120.6 . . ?
N53 C76 C75 122.2(2) . . ?
N53 C76 H76 118.9 . . ?
C75 C76 H76 118.9 . . ?
O54 C77 C78 112.3(6) . . ?
O54 C77 C78A 115.6(6) . . ?
O55 C77 O54 129.9(2) . . ?
O55 C77 C78 117.6(6) . . ?
O55 C77 C78A 114.5(6) . . ?
F51A C78 C77 112.3(11) . . ?
F53A C78 C77 111.9(10) . . ?
F53A C78 F51A 105.8(13) . . ?
F52A C78 C77 113.3(10) . . ?
F52A C78 F51A 105.1(11) . . ?
F52A C78 F53A 107.9(12) . . ?
Cl1 C81 Cl3 111.63(19) . . ?
Cl1 C81 H81 108.6 . . ?
Cl2 C81 Cl1 109.45(18) . . ?
Cl2 C81 Cl3 109.89(18) . . ?
Cl2 C81 H81 108.6 . . ?
Cl3 C81 H81 108.6 . . ?
Cl51 C91 Cl52 107.7(2) . . ?
Cl51 C91 H91 108.6 . . ?
Cl52 C91 H91 108.6 . . ?
Cl53 C91 Cl51 113.8(2) . . ?
Cl53 C91 Cl52 109.4(2) . . ?
Cl53 C91 H91 108.6 . . ?
F53B C78A C77 110.2(10) . . ?
F52B C78A C77 108.8(10) . . ?
F52B C78A F53B 105.5(12) . . ?
F51B C78A C77 115.2(11) . . ?
F51B C78A F53B 106.3(13) . . ?
F51B C78A F52B 110.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O4 C27 O5 -4.9(3) . . . . ?
Pd1 O4 C27 C28 173.48(16) . . . . ?
Pd1 N1 C10 C9 -21.2(3) . . . . ?
Pd1 N1 C10 C11 166.77(15) . . . . ?
Pd1 N1 C12 N2 -164.01(16) . . . . ?
Pd1 N1 C12 C16 23.2(3) . . . . ?
Pd1 N3 C22 C23 173.6(2) . . . . ?
Pd1 N3 C26 C25 -173.5(2) . . . . ?
Pd1 C1 C2 C3 172.04(17) . . . . ?
Pd1 C1 C6 C5 -171.02(17) . . . . ?
Pd1 C1 C6 C9 12.7(3) . . . . ?
O2 C4 C5 C6 179.9(2) . . . . ?
O3 C3 C4 O2 0.5(3) . . . . ?
O3 C3 C4 C5 -179.3(2) . . . . ?
O4 C27 C28 F1A 40.0(11) . . . . ?
O4 C27 C28 F2A 165.4(10) . . . . ?
O4 C27 C28 F3A -73.6(7) . . . . ?
O4 C27 C28 F1B 74.4(12) . . . . ?
O4 C27 C28 F3B -50.5(14) . . . . ?
O4 C27 C28 F2B -168.6(11) . . . . ?
O5 C27 C28 F1A -141.3(11) . . . . ?
O5 C27 C28 F2A -16.0(11) . . . . ?
O5 C27 C28 F3A 105.0(7) . . . . ?
O5 C27 C28 F1B -107.0(12) . . . . ?
O5 C27 C28 F3B 128.1(14) . . . . ?
O5 C27 C28 F2B 10.1(12) . . . . ?
N1 C10 C11 O1 176.5(3) . . . . ?
N1 C10 C11 N2 0.0(3) . . . . ?
N1 C12 C16 C17 -141.5(3) . . . . ?
N1 C12 C16 C21 42.9(3) . . . . ?
N2 C12 C16 C17 46.4(3) . . . . ?
N2 C12 C16 C21 -129.2(2) . . . . ?
N2 C13 C14 C15 -82.9(3) . . . . ?
N3 C22 C23 C24 0.2(4) . . . . ?
C1 C2 C3 O3 -179.2(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C6 C9 C10 7.2(4) . . . . ?
C2 C1 C6 C5 3.4(3) . . . . ?
C2 C1 C6 C9 -172.9(2) . . . . ?
C2 C3 C4 O2 -178.9(2) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -2.1(3) . . . . ?
C4 C5 C6 C9 174.5(2) . . . . ?
C5 C6 C9 C10 -169.2(2) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
C6 C9 C10 N1 -2.2(4) . . . . ?
C6 C9 C10 C11 168.4(2) . . . . ?
C7 O3 C3 C2 10.4(3) . . . . ?
C7 O3 C3 C4 -169.0(2) . . . . ?
C8 O2 C4 C3 179.5(2) . . . . ?
C8 O2 C4 C5 -0.7(4) . . . . ?
C9 C10 C11 O1 4.5(4) . . . . ?
C9 C10 C11 N2 -172.1(2) . . . . ?
C10 N1 C12 N2 3.2(3) . . . . ?
C10 N1 C12 C16 -169.5(2) . . . . ?
C11 N2 C12 N1 -3.3(3) . . . . ?
C11 N2 C12 C16 169.7(2) . . . . ?
C11 N2 C13 C14 90.6(3) . . . . ?
C12 N1 C10 C9 170.1(2) . . . . ?
C12 N1 C10 C11 -1.9(3) . . . . ?
C12 N2 C11 O1 -174.9(2) . . . . ?
C12 N2 C11 C10 1.9(3) . . . . ?
C12 N2 C13 C14 -107.6(3) . . . . ?
C12 C16 C17 C18 -175.4(2) . . . . ?
C12 C16 C21 C20 174.7(2) . . . . ?
C13 N2 C11 O1 -10.1(4) . . . . ?
C13 N2 C11 C10 166.7(2) . . . . ?
C13 N2 C12 N1 -167.1(2) . . . . ?
C13 N2 C12 C16 5.9(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C21 C16 C17 C18 0.2(4) . . . . ?
C22 N3 C26 C25 0.0(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 N3 0.5(5) . . . . ?
C26 N3 C22 C23 -0.3(4) . . . . ?
Pd51 O54 C77 O55 7.4(4) . . . . ?
Pd51 O54 C77 C78 -166.9(7) . . . . ?
Pd51 O54 C77 C78A -173.1(7) . . . . ?
Pd51 N51 C60 C59 29.2(3) . . . . ?
Pd51 N51 C60 C61 -156.89(14) . . . . ?
Pd51 N51 C62 N52 153.80(16) . . . . ?
Pd51 N51 C62 C66 -29.2(3) . . . . ?
Pd51 N53 C72 C73 166.1(2) . . . . ?
Pd51 N53 C76 C75 -167.5(2) . . . . ?
Pd51 C51 C52 C53 -172.34(19) . . . . ?
Pd51 C51 C56 C55 170.30(17) . . . . ?
Pd51 C51 C56 C59 -14.6(3) . . . . ?
O52 C54 C55 C56 179.7(2) . . . . ?
O53 C53 C54 O52 -0.5(3) . . . . ?
O53 C53 C54 C55 178.8(2) . . . . ?
O54 C77 C78 F51A -43.3(14) . . . . ?
O54 C77 C78 F53A -162.2(12) . . . . ?
O54 C77 C78 F52A 75.6(13) . . . . ?
O54 C77 C78A F53B -133.9(16) . . . . ?
O54 C77 C78A F52B 111(2) . . . . ?
O54 C77 C78A F51B -14(2) . . . . ?
O55 C77 C78 F51A 141.6(11) . . . . ?
O55 C77 C78 F53A 22.7(16) . . . . ?
O55 C77 C78 F52A -99.5(12) . . . . ?
O55 C77 C78A F53B 45.7(15) . . . . ?
O55 C77 C78A F52B -69.5(19) . . . . ?
O55 C77 C78A F51B 165.9(17) . . . . ?
N51 C60 C61 O51 -178.0(2) . . . . ?
N51 C60 C61 N52 -0.9(2) . . . . ?
N51 C62 C66 C67 -46.6(3) . . . . ?
N51 C62 C66 C71 134.0(3) . . . . ?
N52 C62 C66 C67 130.1(2) . . . . ?
N52 C62 C66 C71 -49.3(3) . . . . ?
N52 C63 C64 C65 180.00(19) . . . . ?
N53 C72 C73 C74 2.2(4) . . . . ?
C51 C52 C53 O53 179.6(2) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C51 C56 C59 C60 -11.5(4) . . . . ?
C52 C51 C56 C55 -4.2(3) . . . . ?
C52 C51 C56 C59 170.9(2) . . . . ?
C52 C53 C54 O52 178.3(2) . . . . ?
C52 C53 C54 C55 -2.4(4) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C54 C55 C56 C51 2.8(3) . . . . ?
C54 C55 C56 C59 -172.6(2) . . . . ?
C55 C56 C59 C60 163.7(2) . . . . ?
C56 C51 C52 C53 2.3(4) . . . . ?
C56 C59 C60 N51 2.8(4) . . . . ?
C56 C59 C60 C61 -169.9(2) . . . . ?
C57 O53 C53 C52 5.4(4) . . . . ?
C57 O53 C53 C54 -175.8(3) . . . . ?
C58 O52 C54 C53 177.3(3) . . . . ?
C58 O52 C54 C55 -2.0(4) . . . . ?
C59 C60 C61 O51 -4.2(4) . . . . ?
C59 C60 C61 N52 172.9(2) . . . . ?
C60 N51 C62 N52 -2.3(3) . . . . ?
C60 N51 C62 C66 174.8(2) . . . . ?
C61 N52 C62 N51 1.8(3) . . . . ?
C61 N52 C62 C66 -175.3(2) . . . . ?
C61 N52 C63 C64 -86.6(3) . . . . ?
C62 N51 C60 C59 -172.0(2) . . . . ?
C62 N51 C60 C61 1.9(2) . . . . ?
C62 N52 C61 O51 176.9(2) . . . . ?
C62 N52 C61 C60 -0.5(2) . . . . ?
C62 N52 C63 C64 110.4(3) . . . . ?
C62 C66 C67 C68 -177.3(2) . . . . ?
C62 C66 C71 C70 179.4(3) . . . . ?
C63 N52 C61 O51 11.1(3) . . . . ?
C63 N52 C61 C60 -166.27(19) . . . . ?
C63 N52 C62 N51 166.7(2) . . . . ?
C63 N52 C62 C66 -10.4(4) . . . . ?
C66 C67 C68 C69 -1.9(4) . . . . ?
C67 C66 C71 C70 0.0(4) . . . . ?
C67 C68 C69 C70 -0.5(5) . . . . ?
C68 C69 C70 C71 2.6(5) . . . . ?
C69 C70 C71 C66 -2.4(5) . . . . ?
C71 C66 C67 C68 2.1(4) . . . . ?
C72 N53 C76 C75 0.9(4) . . . . ?
C72 C73 C74 C75 0.3(5) . . . . ?
C73 C74 C75 C76 -2.0(5) . . . . ?
C74 C75 C76 N53 1.4(5) . . . . ?
C76 N53 C72 C73 -2.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_cmpnd_11b
_database_code_depnum_ccdc_archive 'CCDC 2332944'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea (ISQCH, CSIC and  Zaragoza University)
Spain
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;

_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H18 Cl2 F6 N2 O6 Pd2 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H22 Cl6 F6 N2 O6 Pd2 S2'
_chemical_formula_weight         1206.23
_chemical_melting_point          ?




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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'


loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   24.4713(8)
_cell_length_b                   11.0368(4)
_cell_length_c                   15.9675(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4312.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.083
_cell_measurement_theta_min      3.106
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0521 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9118.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?

_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2049
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65746
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.096
_diffrn_reflns_theta_min         2.024


_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6717
_reflns_number_total             7464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'


_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'


_refine_diff_density_max         0.688
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+6.6337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          
;
Asymmetric unit contains half a dinuclear molecule and
some solvent. Attempts to interpret solvent as disordered
dichloromethane leads to unrealistic C-Cl bond lengths.
Therefore, its contribution to the calculated structure 
factors have been obtained by a solvent mask procedure.


Two F atoms of a CF3 fragment have been found to be 
disordered. They have been included in the model in 
two sets of positions and refined with a complementary 
occupancy factor. Minor part of the disordered group
has been isotropically refined.

Hydrogen atoms have been included in the model in
calculated positions and refined with a riding model. 
;


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(F1B)=Sof(F2B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap


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 0.47199(2) 0.28832(2) 0.66310(2) 0.01584(4) Uani 1 1 d . . . . .
Cl1 Cl 0.25214(2) 0.41242(6) 0.69383(4) 0.03773(13) Uani 1 1 d . . . . .
S1 S 0.61680(2) 0.48741(5) 0.54770(3) 0.02635(10) Uani 1 1 d . . . . .
F1A F 0.56354(11) -0.09817(16) 0.73703(12) 0.0481(7) Uani 0.763(4) 1 d . . P A
1
F1B F 0.6079(3) -0.0739(5) 0.7479(4) 0.0308(15) Uiso 0.237(4) 1 d . . P A 2
F2A F 0.64181(10) -0.0147(2) 0.73030(17) 0.0612(10) Uani 0.763(4) 1 d . . P A 1
F2B F 0.6590(2) 0.0515(6) 0.6806(4) 0.0305(14) Uiso 0.237(4) 1 d . . P A 2
F3 F 0.59423(6) -0.03864(11) 0.61845(8) 0.0304(3) Uani 1 1 d . . . . .
O1 O 0.52846(6) 0.13745(12) 0.66367(8) 0.0199(2) Uani 1 1 d . . . . .
O2 O 0.42071(6) 0.16561(12) 0.71939(8) 0.0204(2) Uani 1 1 d . . . . .
O3 O 0.58682(7) 0.69457(14) 0.61931(12) 0.0339(4) Uani 1 1 d . . . . .
N1 N 0.52394(6) 0.40407(14) 0.60407(9) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.41455(8) 0.41324(16) 0.66821(11) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.36039(8) 0.37545(18) 0.67517(12) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.351550 0.291672 0.673508 0.028 Uiso 1 1 calc R U . . .
C3 C 0.31949(8) 0.4616(2) 0.68455(13) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.33011(9) 0.5850(2) 0.68808(14) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.301332 0.641957 0.694752 0.034 Uiso 1 1 calc R U . . .
C5 C 0.38359(9) 0.62233(18) 0.68161(12) 0.0254(4) Uani 1 1 d . . . . .
H5 H 0.391862 0.706291 0.684909 0.030 Uiso 1 1 calc R U . . .
C6 C 0.42630(8) 0.53836(17) 0.67018(11) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.48027(8) 0.58688(17) 0.65733(11) 0.0208(3) Uani 1 1 d . . . . .
H7 H 0.485675 0.669523 0.671763 0.025 Uiso 1 1 calc R U . . .
C8 C 0.52399(8) 0.52655(16) 0.62678(12) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.57482(9) 0.59055(18) 0.60506(13) 0.0250(4) Uani 1 1 d . . . . .
C10 C 0.56743(8) 0.37412(16) 0.56065(11) 0.0194(3) Uani 1 1 d . . . . .
C11 C 0.57732(8) 0.25884(17) 0.51893(11) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.63105(8) 0.21903(18) 0.50849(13) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.660346 0.265814 0.530358 0.029 Uiso 1 1 calc R U . . .
C13 C 0.64201(9) 0.1118(2) 0.46650(13) 0.0293(4) Uani 1 1 d . . . . .
H13 H 0.678563 0.084001 0.460846 0.035 Uiso 1 1 calc R U . . .
C14 C 0.59932(10) 0.04566(19) 0.43289(13) 0.0287(4) Uani 1 1 d . . . . .
H14 H 0.606735 -0.027286 0.403424 0.034 Uiso 1 1 calc R U . . .
C15 C 0.54567(9) 0.08487(18) 0.44182(12) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.516651 0.038915 0.418320 0.030 Uiso 1 1 calc R U . . .
C16 C 0.53445(8) 0.19106(17) 0.48502(12) 0.0207(3) Uani 1 1 d . . . . .
H16 H 0.497766 0.217606 0.491514 0.025 Uiso 1 1 calc R U . . .
C17 C 0.56484(8) 0.11251(16) 0.71474(11) 0.0196(3) Uani 1 1 d . . . . .
C18 C 0.59540(13) -0.0061(2) 0.69731(15) 0.0427(7) 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 Pd1 3.0953(3) 3_656 ?
Pd1 O1 2.1640(13) . ?
Pd1 O2 2.0535(13) . ?
Pd1 N1 2.0338(15) . ?
Pd1 C1 1.9705(18) . ?
Cl1 C3 1.741(2) . ?
S1 C9 1.786(2) . ?
S1 C10 1.7511(18) . ?
F1A C18 1.429(4) . ?
F1B C18 1.144(6) . ?
F2A C18 1.255(3) . ?
F2B C18 1.702(7) . ?
F3 C18 1.310(3) . ?
O1 C17 1.238(2) . ?
O2 C17 1.255(2) 3_656 ?
O3 C9 1.207(2) . ?
N1 C8 1.400(2) . ?
N1 C10 1.312(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.411(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 C4 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(3) . ?
C6 C7 1.440(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.351(3) . ?
C8 C9 1.472(3) . ?
C10 C11 1.456(3) . ?
C11 C12 1.396(3) . ?
C11 C16 1.398(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.533(3) . ?

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
O1 Pd1 Pd1 73.34(3) . 3_656 ?
O2 Pd1 Pd1 83.01(4) . 3_656 ?
O2 Pd1 O1 83.16(5) . . ?
N1 Pd1 Pd1 97.97(4) . 3_656 ?
N1 Pd1 O1 94.94(6) . . ?
N1 Pd1 O2 177.54(6) . . ?
C1 Pd1 Pd1 106.19(5) . 3_656 ?
C1 Pd1 O1 173.58(7) . . ?
C1 Pd1 O2 90.43(7) . . ?
C1 Pd1 N1 91.47(7) . . ?
C10 S1 C9 89.86(9) . . ?
C17 O1 Pd1 129.27(12) . . ?
C17 O2 Pd1 120.17(12) 3_656 . ?
C8 N1 Pd1 119.15(12) . . ?
C10 N1 Pd1 126.40(12) . . ?
C10 N1 C8 112.29(16) . . ?
C2 C1 Pd1 118.18(14) . . ?
C2 C1 C6 119.00(17) . . ?
C6 C1 Pd1 122.71(14) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.29(19) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 Cl1 118.56(17) . . ?
C4 C3 Cl1 118.65(16) . . ?
C4 C3 C2 122.8(2) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.97(19) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.22(19) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 123.21(17) . . ?
C5 C6 C1 119.71(19) . . ?
C5 C6 C7 117.02(17) . . ?
C6 C7 H7 116.8 . . ?
C8 C7 C6 126.47(17) . . ?
C8 C7 H7 116.8 . . ?
N1 C8 C9 113.79(17) . . ?
C7 C8 N1 124.65(17) . . ?
C7 C8 C9 121.18(17) . . ?
O3 C9 S1 124.27(18) . . ?
O3 C9 C8 128.2(2) . . ?
C8 C9 S1 107.52(14) . . ?
N1 C10 S1 116.24(14) . . ?
N1 C10 C11 126.61(16) . . ?
C11 C10 S1 117.07(14) . . ?
C12 C11 C10 119.08(17) . . ?
C12 C11 C16 119.48(17) . . ?
C16 C11 C10 121.34(17) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.57(19) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.63(19) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.07(19) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.75(18) . . ?
C15 C16 H16 120.1 . . ?
O1 C17 O2 130.60(17) . 3_656 ?
O1 C17 C18 114.89(17) . . ?
O2 C17 C18 114.42(17) 3_656 . ?
F1A C18 C17 105.1(2) . . ?
F1B C18 F2B 96.3(4) . . ?
F1B C18 F3 120.4(4) . . ?
F1B C18 C17 124.2(4) . . ?
F2A C18 F1A 104.7(2) . . ?
F2A C18 F3 113.7(2) . . ?
F2A C18 C17 115.4(2) . . ?
F3 C18 F1A 102.7(2) . . ?
F3 C18 F2B 88.4(3) . . ?
F3 C18 C17 113.45(18) . . ?
C17 C18 F2B 98.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C17 O2 0.7(3) . . . 3_656 ?
Pd1 O1 C17 C18 177.13(16) . . . . ?
Pd1 N1 C8 C7 -28.8(2) . . . . ?
Pd1 N1 C8 C9 158.28(13) . . . . ?
Pd1 N1 C10 S1 -158.60(9) . . . . ?
Pd1 N1 C10 C11 24.7(3) . . . . ?
Pd1 C1 C2 C3 175.70(15) . . . . ?
Pd1 C1 C6 C5 -174.16(14) . . . . ?
Pd1 C1 C6 C7 8.7(3) . . . . ?
Cl1 C3 C4 C5 179.27(16) . . . . ?
S1 C10 C11 C12 31.9(2) . . . . ?
S1 C10 C11 C16 -144.31(15) . . . . ?
O1 C17 C18 F1A -86.6(2) . . . . ?
O1 C17 C18 F1B -139.1(5) . . . . ?
O1 C17 C18 F2A 158.6(3) . . . . ?
O1 C17 C18 F2B 116.9(3) . . . . ?
O1 C17 C18 F3 24.8(3) . . . . ?
O2 C17 C18 F1A 90.4(2) 3_656 . . . ?
O2 C17 C18 F1B 37.9(6) 3_656 . . . ?
O2 C17 C18 F2A -24.4(4) 3_656 . . . ?
O2 C17 C18 F2B -66.1(3) 3_656 . . . ?
O2 C17 C18 F3 -158.2(2) 3_656 . . . ?
N1 C8 C9 S1 5.0(2) . . . . ?
N1 C8 C9 O3 -177.5(2) . . . . ?
N1 C10 C11 C12 -151.43(19) . . . . ?
N1 C10 C11 C16 32.3(3) . . . . ?
C1 C2 C3 Cl1 -179.58(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C6 C7 C8 13.3(3) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
C2 C1 C6 C7 -175.28(17) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C6 C7 175.10(19) . . . . ?
C5 C6 C7 C8 -163.90(19) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C6 C7 C8 N1 -1.5(3) . . . . ?
C6 C7 C8 C9 170.98(18) . . . . ?
C7 C8 C9 S1 -168.23(15) . . . . ?
C7 C8 C9 O3 9.2(3) . . . . ?
C8 N1 C10 S1 4.4(2) . . . . ?
C8 N1 C10 C11 -172.23(17) . . . . ?
C9 S1 C10 N1 -1.23(15) . . . . ?
C9 S1 C10 C11 175.76(15) . . . . ?
C10 S1 C9 O3 -179.7(2) . . . . ?
C10 S1 C9 C8 -2.13(14) . . . . ?
C10 N1 C8 C7 166.84(18) . . . . ?
C10 N1 C8 C9 -6.1(2) . . . . ?
C10 C11 C12 C13 -177.75(18) . . . . ?
C10 C11 C16 C15 176.57(17) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 300 electrons were 
found in a volume of 960Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.296 -0.046 240.4 75.1 '2 dichloromethane'
2 0.250 0.698 0.454 240.4 75.2 '2 dichloromethane'
3 0.750 -0.199 0.046 240.4 75.3 '2 dichloromethane'
4 0.750 -0.440 0.546 240.4 75.2 '2 dichloromethane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/n-pentane'
####################################################################### 
# 
# 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_cmpnd_4c
_database_code_depnum_ccdc_archive 'CCDC 2332942'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea (ISQCH, CSIC and  Zaragoza University)
Spain
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;


_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Cl4 F6 N4 O6 Pd2'
_chemical_formula_sum            'C42 H30 Cl4 F6 N4 O6 Pd2'
_chemical_formula_weight         1155.25
_chemical_melting_point          ?


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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7871(14)
_cell_length_b                   10.8791(7)
_cell_length_c                   16.2545(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.132(2)
_cell_angle_gamma                90
_cell_volume                     4300.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      3.134
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.9390.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?


_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            109048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.051



_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5318
_reflns_number_total             5340
_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.
;


_reflns_threshold_expression     'I > 2σ(I)'


_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'


_refine_diff_density_max         0.608
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5340
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+8.4757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0491
_refine_special_details          
;
Asymmetric unit contains half of a dinuclear complex.
Two fluorine atoms of CF3 fragment have been found to
be disordered. They have been included in the model
in three sets of positions and isotropically refined.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 1*[Sof(F3A)+Sof(F1A)]+1*[Sof(F3B)+Sof(F1B)]+1*[Sof(F3C)+Sof(F1C)]=1 with esd
 of 0.001
 Sof(F3A)=Sof(F1A)=FVAR(1)
 Sof(F3B)=Sof(F1B)=FVAR(2)
 Sof(F3C)=Sof(F1C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C16(H16), C19(H19), C7(H7), C5(H5), C2(H2), C18(H18)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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 0.46941(2) 0.27795(2) 0.65946(2) 0.01152(4) Uani 1 1 d . . . . .
Cl2 Cl 0.27526(2) 0.68068(4) 0.66744(3) 0.02732(8) Uani 1 1 d . . . . .
Cl1 Cl 0.25023(2) 0.39298(4) 0.65755(3) 0.02595(8) Uani 1 1 d . . . . .
O2 O 0.42058(4) 0.14972(9) 0.70145(6) 0.01703(19) Uani 1 1 d . . . . .
F2 F 0.40826(5) -0.05488(9) 0.85853(6) 0.0315(2) Uani 1 1 d . . . . .
O3 O 0.47332(4) 0.12631(9) 0.83080(6) 0.01678(19) Uani 1 1 d . . . . .
O1 O 0.58400(5) 0.68550(10) 0.62491(7) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.51787(5) 0.39850(10) 0.61347(7) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.59486(5) 0.48300(11) 0.58606(7) 0.0154(2) Uani 1 1 d . . . . .
F3B F 0.4276(2) -0.1117(3) 0.7414(2) 0.0188(8) Uiso 0.386(7) 1 d . . P A 2
C17 C 0.60285(7) 0.04946(15) 0.46858(10) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.611752 -0.022685 0.441087 0.029 Uiso 1 1 calc R U . . .
C15 C 0.63136(6) 0.21969(14) 0.56104(10) 0.0204(3) Uani 1 1 d . . . . .
H15 H 0.659493 0.263339 0.597437 0.024 Uiso 1 1 calc R U . . .
C16 C 0.64388(7) 0.11311(16) 0.52223(10) 0.0249(3) Uani 1 1 d . . . . .
H16 H 0.680606 0.083369 0.532268 0.030 Uiso 1 1 calc R U . . .
C3 C 0.31572(6) 0.44828(14) 0.65856(9) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.74571(7) 0.5424(2) 0.57947(13) 0.0415(5) Uani 1 1 d . . . . .
H12A H 0.739322 0.616298 0.544453 0.062 Uiso 1 1 calc R U . . .
H12B H 0.751560 0.471848 0.544742 0.062 Uiso 1 1 calc R U . . .
H12C H 0.778312 0.554441 0.623578 0.062 Uiso 1 1 calc R U . . .
C10 C 0.64436(6) 0.50661(14) 0.55158(9) 0.0175(3) Uani 1 1 d . . . . .
H10A H 0.639156 0.583344 0.518254 0.021 Uiso 1 1 calc R U . . .
H10B H 0.649463 0.438575 0.513362 0.021 Uiso 1 1 calc R U . . .
C4 C 0.32649(6) 0.57418(14) 0.66302(9) 0.0184(3) Uani 1 1 d . . . . .
C21 C 0.40740(8) -0.02549(16) 0.78029(10) 0.0289(4) Uani 1 1 d . . . . .
C11 C 0.69590(6) 0.51852(16) 0.61929(9) 0.0226(3) Uani 1 1 d . . . . .
H11A H 0.701584 0.441962 0.652770 0.027 Uiso 1 1 calc R U . . .
H11B H 0.691390 0.587129 0.657407 0.027 Uiso 1 1 calc R U . . .
C8 C 0.51692(6) 0.52361(12) 0.63337(8) 0.0143(2) Uani 1 1 d . . . . .
C14 C 0.57720(6) 0.26313(13) 0.54663(8) 0.0151(2) Uani 1 1 d . . . . .
C13 C 0.56327(5) 0.37880(12) 0.58356(8) 0.0137(2) Uani 1 1 d . . . . .
C1 C 0.41177(5) 0.40402(12) 0.65660(8) 0.0139(2) Uani 1 1 d . . . . .
C20 C 0.43658(6) 0.09812(13) 0.77095(9) 0.0160(2) Uani 1 1 d . . . . .
C6 C 0.42198(5) 0.53193(13) 0.65992(8) 0.0143(2) Uani 1 1 d . . . . .
C19 C 0.53582(6) 0.19706(13) 0.49441(9) 0.0166(3) Uani 1 1 d . . . . .
H19 H 0.498811 0.224796 0.485929 0.020 Uiso 1 1 calc R U . . .
F1B F 0.35332(14) -0.0189(4) 0.7470(3) 0.0239(9) Uiso 0.386(7) 1 d . . P A 2
C7 C 0.47481(5) 0.58498(13) 0.65510(8) 0.0146(2) Uani 1 1 d . . . . .
H7 H 0.480103 0.669722 0.668324 0.018 Uiso 1 1 calc R U . . .
C9 C 0.56787(6) 0.58022(13) 0.61753(9) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.37928(6) 0.61510(13) 0.66412(8) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.386858 0.700738 0.667763 0.020 Uiso 1 1 calc R U . . .
C2 C 0.35788(6) 0.36462(13) 0.65582(9) 0.0169(3) Uani 1 1 d . . . . .
H2 H 0.349918 0.279133 0.653366 0.020 Uiso 1 1 calc R U . . .
C18 C 0.54873(6) 0.09114(14) 0.45501(9) 0.0202(3) Uani 1 1 d . . . . .
H18 H 0.520691 0.046981 0.418775 0.024 Uiso 1 1 calc R U . . .
F3A F 0.44529(17) -0.1189(2) 0.75652(18) 0.0200(7) Uiso 0.444(7) 1 d . . P A 1
F1A F 0.36291(13) -0.0460(3) 0.7274(2) 0.0280(7) Uiso 0.444(7) 1 d . . P A 1
F3C F 0.4004(4) -0.0939(6) 0.7268(4) 0.0336(19) Uiso 0.169(4) 1 d . . P A 3
F1C F 0.3443(3) 0.0261(7) 0.7702(4) 0.0279(17) Uiso 0.169(4) 1 d . . P A 3


_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 Pd1 3.0398(2) 2_656 ?
Pd1 O2 2.0484(10) . ?
Pd1 O3 2.1622(10) 2_656 ?
Pd1 N1 2.0171(12) . ?
Pd1 C1 1.9745(13) . ?
Cl2 C4 1.7306(14) . ?
Cl1 C3 1.7283(15) . ?
O2 C20 1.2552(17) . ?
F2 C21 1.3076(19) . ?
O3 C20 1.2360(18) . ?
O1 C9 1.2115(18) . ?
N1 C8 1.4002(17) . ?
N1 C13 1.3267(17) . ?
N2 C10 1.4666(17) . ?
N2 C13 1.3739(17) . ?
N2 C9 1.4001(18) . ?
F3B C21 1.285(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(2) . ?
C17 C18 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C15 C14 1.400(2) . ?
C16 H16 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C2 1.393(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5222(19) . ?
C4 C5 1.379(2) . ?
C21 C20 1.548(2) . ?
C21 F1B 1.347(4) . ?
C21 F3A 1.484(4) . ?
C21 F1A 1.280(3) . ?
C21 F3C 1.132(7) . ?
C21 F1C 1.641(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 C7 1.3424(19) . ?
C8 C9 1.4718(19) . ?
C14 C13 1.4639(19) . ?
C14 C19 1.397(2) . ?
C1 C6 1.4136(19) . ?
C1 C2 1.4005(19) . ?
C6 C7 1.4469(19) . ?
C6 C5 1.4041(18) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(2) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?

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
O2 Pd1 Pd1 83.90(3) . 2_656 ?
O2 Pd1 O3 82.99(4) . 2_656 ?
O3 Pd1 Pd1 74.41(3) 2_656 2_656 ?
N1 Pd1 Pd1 97.89(3) . 2_656 ?
N1 Pd1 O2 177.17(4) . . ?
N1 Pd1 O3 95.37(4) . 2_656 ?
C1 Pd1 Pd1 104.26(4) . 2_656 ?
C1 Pd1 O2 90.54(5) . . ?
C1 Pd1 O3 173.48(5) . 2_656 ?
C1 Pd1 N1 91.13(5) . . ?
C20 O2 Pd1 120.00(9) . . ?
C20 O3 Pd1 128.35(9) . 2_656 ?
C8 N1 Pd1 120.57(9) . . ?
C13 N1 Pd1 129.70(9) . . ?
C13 N1 C8 107.16(11) . . ?
C13 N2 C10 130.34(12) . . ?
C13 N2 C9 108.92(11) . . ?
C9 N2 C10 120.09(12) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.20(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 119.93(14) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.14(14) . . ?
C15 C16 H16 119.9 . . ?
C4 C3 Cl1 120.83(11) . . ?
C2 C3 Cl1 118.77(12) . . ?
C2 C3 C4 120.40(13) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
N2 C10 C11 112.70(11) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C3 C4 Cl2 121.67(11) . . ?
C5 C4 Cl2 119.03(12) . . ?
C5 C4 C3 119.30(13) . . ?
F2 C21 C20 112.80(13) . . ?
F2 C21 F1B 103.4(2) . . ?
F2 C21 F3A 101.16(17) . . ?
F2 C21 F1C 91.0(3) . . ?
F3B C21 F2 111.4(2) . . ?
F3B C21 C20 110.64(19) . . ?
F3B C21 F1B 107.0(3) . . ?
C20 C21 F1C 98.5(3) . . ?
F1B C21 C20 111.20(19) . . ?
F3A C21 C20 103.76(16) . . ?
F1A C21 F2 117.4(2) . . ?
F1A C21 C20 116.36(17) . . ?
F1A C21 F3A 102.3(2) . . ?
F3C C21 F2 123.9(4) . . ?
F3C C21 C20 120.0(4) . . ?
F3C C21 F1C 98.5(5) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 C12 110.07(13) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
N1 C8 C9 108.24(12) . . ?
C7 C8 N1 126.36(13) . . ?
C7 C8 C9 125.09(13) . . ?
C15 C14 C13 121.07(13) . . ?
C19 C14 C15 119.73(13) . . ?
C19 C14 C13 119.18(12) . . ?
N1 C13 N2 112.01(12) . . ?
N1 C13 C14 124.96(12) . . ?
N2 C13 C14 122.91(12) . . ?
C6 C1 Pd1 124.02(10) . . ?
C2 C1 Pd1 118.18(10) . . ?
C2 C1 C6 117.71(12) . . ?
O2 C20 C21 113.84(12) . . ?
O3 C20 O2 130.86(13) . . ?
O3 C20 C21 115.18(13) . . ?
C1 C6 C7 123.22(12) . . ?
C5 C6 C1 120.34(13) . . ?
C5 C6 C7 116.37(12) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.03(13) . . ?
C18 C19 H19 120.0 . . ?
C8 C7 C6 125.00(13) . . ?
C8 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
O1 C9 N2 125.34(13) . . ?
O1 C9 C8 131.02(13) . . ?
N2 C9 C8 103.56(11) . . ?
C4 C5 C6 120.91(13) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C3 C2 C1 121.33(13) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.93(14) . . ?
C19 C18 H18 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O2 C20 O3 16.9(2) . . . . ?
Pd1 O2 C20 C21 -158.97(11) . . . . ?
Pd1 O3 C20 O2 -3.0(2) 2_656 . . . ?
Pd1 O3 C20 C21 172.78(10) 2_656 . . . ?
Pd1 N1 C8 C7 -25.74(18) . . . . ?
Pd1 N1 C8 C9 160.38(9) . . . . ?
Pd1 N1 C13 N2 -158.34(9) . . . . ?
Pd1 N1 C13 C14 25.62(19) . . . . ?
Pd1 C1 C6 C7 8.10(19) . . . . ?
Pd1 C1 C6 C5 -175.04(10) . . . . ?
Pd1 C1 C2 C3 176.36(10) . . . . ?
Cl2 C4 C5 C6 -179.45(11) . . . . ?
Cl1 C3 C4 Cl2 -0.19(18) . . . . ?
Cl1 C3 C4 C5 179.69(11) . . . . ?
Cl1 C3 C2 C1 -179.90(11) . . . . ?
F2 C21 C20 O2 -156.12(15) . . . . ?
F2 C21 C20 O3 27.3(2) . . . . ?
N1 C8 C7 C6 -1.5(2) . . . . ?
N1 C8 C9 O1 178.96(15) . . . . ?
N1 C8 C9 N2 1.97(14) . . . . ?
N2 C10 C11 C12 179.78(15) . . . . ?
F3B C21 C20 O2 78.3(3) . . . . ?
F3B C21 C20 O3 -98.2(3) . . . . ?
C15 C14 C13 N1 -141.79(14) . . . . ?
C15 C14 C13 N2 42.6(2) . . . . ?
C15 C14 C19 C18 -2.1(2) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C16 C15 C14 C13 -176.94(14) . . . . ?
C16 C15 C14 C19 1.3(2) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C10 N2 C13 N1 -172.46(13) . . . . ?
C10 N2 C13 C14 3.7(2) . . . . ?
C10 N2 C9 O1 -5.7(2) . . . . ?
C10 N2 C9 C8 171.56(11) . . . . ?
C4 C3 C2 C1 -0.6(2) . . . . ?
C8 N1 C13 N2 3.15(15) . . . . ?
C8 N1 C13 C14 -172.90(12) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C14 C19 C18 C17 1.1(2) . . . . ?
C13 N1 C8 C7 170.75(13) . . . . ?
C13 N1 C8 C9 -3.13(14) . . . . ?
C13 N2 C10 C11 -109.59(16) . . . . ?
C13 N2 C9 O1 -177.34(14) . . . . ?
C13 N2 C9 C8 -0.13(14) . . . . ?
C13 C14 C19 C18 176.27(13) . . . . ?
C1 C6 C7 C8 11.6(2) . . . . ?
C1 C6 C5 C4 -1.6(2) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
C19 C14 C13 N1 39.9(2) . . . . ?
C19 C14 C13 N2 -135.72(14) . . . . ?
F1B C21 C20 O2 -40.5(3) . . . . ?
F1B C21 C20 O3 143.0(3) . . . . ?
C7 C8 C9 O1 5.0(2) . . . . ?
C7 C8 C9 N2 -172.00(13) . . . . ?
C7 C6 C5 C4 175.47(12) . . . . ?
C9 N2 C10 C11 80.74(16) . . . . ?
C9 N2 C13 N1 -1.90(15) . . . . ?
C9 N2 C13 C14 174.24(12) . . . . ?
C9 C8 C7 C6 171.43(13) . . . . ?
C5 C6 C7 C8 -165.38(13) . . . . ?
C2 C3 C4 Cl2 -179.43(11) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C2 C1 C6 C7 -175.49(12) . . . . ?
C2 C1 C6 C5 1.36(19) . . . . ?
C18 C17 C16 C15 -1.4(3) . . . . ?
F3A C21 C20 O2 95.3(2) . . . . ?
F3A C21 C20 O3 -81.3(2) . . . . ?
F1A C21 C20 O2 -16.2(3) . . . . ?
F1A C21 C20 O3 167.3(3) . . . . ?
F3C C21 C20 O2 43.5(6) . . . . ?
F3C C21 C20 O3 -133.0(6) . . . . ?
F1C C21 C20 O2 -61.4(3) . . . . ?
F1C C21 C20 O3 122.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/n-hexane'
####################################################################### 
# 
# 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_cmpnd_11a
_database_code_depnum_ccdc_archive 'CCDC 2332943'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea (ISQCH, CSIC and  Zaragoza University)
Spain
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;



_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H18 F8 N2 O6 Pd2 S2, 2(C H Cl3)'
_chemical_formula_sum            'C38 H20 Cl6 F8 N2 O6 Pd2 S2'
_chemical_formula_weight         1242.18
_chemical_melting_point          ?


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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   22.7038(8)
_cell_length_b                   11.4463(5)
_cell_length_c                   16.6779(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4334.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.807
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0702 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.9401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?


_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88200
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.993


_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5203
_reflns_number_total             5375
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'


_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'


_refine_diff_density_max         0.764
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+5.8514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          
;
Asymmetric unit contains half a dinuclear molecule and
a CHCl3 solvent molecule.

Two chlorine atoms of the solvent, and three F atoms
of a CF3 fragment have been found to be disordered.
They have been included in the model in two sets of
positions and refined with a complementary occupancy
factor. Minor parts of the disordered groups have been
isotropically refined.
Most of the hydrogen atoms have been included in the model 
in observed positions and freely refined. Disordered
H atom of the solvent has been included in calculated
positions.
;


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Sof(H19A)=Sof(Cl1B)=Sof(Cl2B)=1-FVAR(1)
 Sof(H19)=Sof(Cl1A)=Sof(Cl2A)=FVAR(1)
 Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(2)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C19(H19), C19(H19A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.53078(2) 0.71390(2) 0.33486(2) 0.01557(5) Uani 1 1 d . . . . .
S1 S 0.39060(2) 0.51089(4) 0.46946(3) 0.02456(9) Uani 1 1 d . . . . .
C3 C 0.69646(8) 0.5528(2) 0.31508(11) 0.0308(4) Uani 1 1 d . . . . .
O1 O 0.58393(5) 0.83234(11) 0.27878(7) 0.0212(2) Uani 1 1 d . . . . .
O2 O 0.46313(6) 0.84831(11) 0.34042(7) 0.0206(2) Uani 1 1 d . . . . .
O3 O 0.40984(6) 0.32222(12) 0.37993(9) 0.0291(3) Uani 1 1 d . . . . .
F1 F 0.75296(5) 0.59106(14) 0.31773(8) 0.0416(3) Uani 1 1 d . . . . .
F2A F 0.67587(8) 0.9293(2) 0.20722(16) 0.0537(9) Uani 0.908(7) 1 d . . P A 1
F3A F 0.62445(11) 0.9815(3) 0.10784(10) 0.0339(5) Uani 0.908(7) 1 d . . P A 1
F4A F 0.61162(16) 1.06384(16) 0.22087(13) 0.0552(9) Uani 0.908(7) 1 d . . P A 1
F2B F 0.6599(6) 0.9788(13) 0.2306(7) 0.020(4) Uiso 0.092(7) 1 d . . P A 2
F3B F 0.6103(10) 1.010(2) 0.1105(15) 0.032(6) Uiso 0.092(7) 1 d . . P A 2
C1 C 0.59391(7) 0.59696(16) 0.32708(9) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.65226(8) 0.63466(19) 0.32581(10) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.6639(12) 0.714(2) 0.3318(15) 0.035(7) Uiso 1 1 d . . . . .
C4 C 0.68632(9) 0.4360(2) 0.30107(12) 0.0329(4) Uani 1 1 d . . . . .
H4 H 0.7170(13) 0.388(3) 0.2909(18) 0.050(8) Uiso 1 1 d . . . . .
C5 C 0.62869(9) 0.39826(18) 0.30295(11) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.6201(11) 0.318(2) 0.2949(15) 0.031(6) Uiso 1 1 d . . . . .
C6 C 0.58203(8) 0.47633(16) 0.31893(10) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.52483(8) 0.42668(16) 0.33364(10) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.5191(10) 0.344(2) 0.3228(14) 0.025(6) Uiso 1 1 d . . . . .
C8 C 0.47920(7) 0.48172(14) 0.36972(10) 0.0192(3) Uani 1 1 d . . . . .
C9 C 0.42652(8) 0.41925(15) 0.39752(10) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.44101(7) 0.62210(14) 0.44957(10) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.43688(8) 0.72972(15) 0.49607(10) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.48788(9) 0.79381(15) 0.51380(10) 0.0223(3) Uani 1 1 d . . . . .
H12 H 0.5254(10) 0.768(2) 0.4936(14) 0.022(6) Uiso 1 1 d . . . . .
C13 C 0.48438(10) 0.89291(18) 0.56112(12) 0.0311(4) Uani 1 1 d . . . . .
H13 H 0.5192(12) 0.935(3) 0.5772(17) 0.045(8) Uiso 1 1 d . . . . .
C14 C 0.43046(12) 0.92952(18) 0.59040(12) 0.0362(5) Uani 1 1 d . . . . .
H14 H 0.4284(11) 0.999(2) 0.6245(16) 0.038(7) Uiso 1 1 d . . . . .
C15 C 0.38024(11) 0.86741(19) 0.57370(12) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.3435(12) 0.887(2) 0.5912(17) 0.042(7) Uiso 1 1 d . . . . .
C16 C 0.38291(9) 0.76600(18) 0.52697(11) 0.0264(4) Uani 1 1 d . . . . .
H16 H 0.3515(10) 0.7240(18) 0.5161(13) 0.016(5) Uiso 1 1 d . . . . .
C17 C 0.57536(7) 0.87120(14) 0.20953(10) 0.0179(3) Uani 1 1 d . . . . .
C18 C 0.62175(9) 0.96410(17) 0.18563(11) 0.0266(4) Uani 1 1 d . . . . .
F4B F 0.5824(8) 1.0763(14) 0.2128(10) 0.030(4) Uiso 0.092(7) 1 d . . P A 2
N1 N 0.48137(6) 0.59783(12) 0.39593(8) 0.0166(3) Uani 1 1 d . . . . .
C19 C 0.78738(10) 0.71298(17) 0.05842(14) 0.0337(4) Uani 1 1 d . . . . .
H19 H 0.828848 0.713846 0.078612 0.040 Uiso 0.925(3) 1 calc R U P B 1
H19A H 0.825083 0.712132 0.089406 0.040 Uiso 0.075(3) 1 calc R U P B 2
Cl1A Cl 0.78344(5) 0.62556(6) -0.02861(4) 0.0447(2) Uani 0.925(3) 1 d . . P B 1
Cl2A Cl 0.76570(3) 0.85656(5) 0.03445(7) 0.0366(2) Uani 0.925(3) 1 d . . P B 1
Cl3 Cl 0.74107(3) 0.65324(6) 0.13241(4) 0.04711(14) Uani 1 1 d . . . . .
Cl1B Cl 0.8109(8) 0.6441(14) -0.0236(8) 0.068(4) Uiso 0.075(3) 1 d . . P B 2
Cl2B Cl 0.7673(4) 0.8621(9) 0.0755(9) 0.047(3) Uiso 0.075(3) 1 d . . 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 Pd1 3.1569(3) 3_655 ?
Pd1 O1 2.0417(12) . ?
Pd1 O2 2.1760(12) . ?
Pd1 C1 1.9653(17) . ?
Pd1 N1 2.0152(14) . ?
S1 C9 1.7903(19) . ?
S1 C10 1.7437(16) . ?
C3 F1 1.356(2) . ?
C3 C2 1.385(3) . ?
C3 C4 1.376(3) . ?
O1 C17 1.253(2) . ?
O2 C17 1.235(2) 3_655 ?
O3 C9 1.209(2) . ?
F2A C18 1.341(3) . ?
F3A C18 1.314(3) . ?
F4A C18 1.305(3) . ?
F2B C18 1.158(12) . ?
F3B C18 1.38(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.413(3) . ?
C2 H2 0.95(3) . ?
C4 H4 0.90(3) . ?
C4 C5 1.378(3) . ?
C5 H5 0.95(3) . ?
C5 C6 1.411(2) . ?
C6 C7 1.439(3) . ?
C7 H7 0.97(3) . ?
C7 C8 1.354(2) . ?
C8 C9 1.469(2) . ?
C8 N1 1.400(2) . ?
C10 C11 1.459(2) . ?
C10 N1 1.310(2) . ?
C11 C12 1.402(2) . ?
C11 C16 1.393(2) . ?
C12 H12 0.96(2) . ?
C12 C13 1.384(3) . ?
C13 H13 0.97(3) . ?
C13 C14 1.383(3) . ?
C14 H14 0.98(3) . ?
C14 C15 1.372(3) . ?
C15 H15 0.91(3) . ?
C15 C16 1.399(3) . ?
C16 H16 0.88(2) . ?
C17 C18 1.549(2) . ?
C18 F4B 1.629(17) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 Cl1A 1.765(2) . ?
C19 Cl2A 1.762(2) . ?
C19 Cl3 1.759(2) . ?
C19 Cl1B 1.666(14) . ?
C19 Cl2B 1.790(10) . ?

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
O1 Pd1 Pd1 81.42(3) . 3_655 ?
O1 Pd1 O2 88.12(5) . . ?
O2 Pd1 Pd1 74.08(3) . 3_655 ?
C1 Pd1 Pd1 105.29(5) . 3_655 ?
C1 Pd1 O1 89.49(6) . . ?
C1 Pd1 O2 177.59(6) . . ?
C1 Pd1 N1 89.45(6) . . ?
N1 Pd1 Pd1 101.93(4) . 3_655 ?
N1 Pd1 O1 176.64(5) . . ?
N1 Pd1 O2 92.96(5) . . ?
C10 S1 C9 90.07(8) . . ?
F1 C3 C2 117.5(2) . . ?
F1 C3 C4 118.54(18) . . ?
C4 C3 C2 123.93(19) . . ?
C17 O1 Pd1 124.50(11) . . ?
C17 O2 Pd1 128.35(11) 3_655 . ?
C2 C1 Pd1 118.91(14) . . ?
C2 C1 C6 118.85(16) . . ?
C6 C1 Pd1 122.17(13) . . ?
C3 C2 C1 118.77(19) . . ?
C3 C2 H2 117.2(17) . . ?
C1 C2 H2 124.0(17) . . ?
C3 C4 H4 119.5(19) . . ?
C3 C4 C5 117.33(18) . . ?
C5 C4 H4 123.2(19) . . ?
C4 C5 H5 119.7(15) . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.0(15) . . ?
C1 C6 C7 122.81(16) . . ?
C5 C6 C1 119.57(17) . . ?
C5 C6 C7 117.37(17) . . ?
C6 C7 H7 118.3(14) . . ?
C8 C7 C6 125.65(17) . . ?
C8 C7 H7 115.7(14) . . ?
C7 C8 C9 122.48(16) . . ?
C7 C8 N1 123.62(16) . . ?
N1 C8 C9 113.10(15) . . ?
O3 C9 S1 123.91(15) . . ?
O3 C9 C8 128.71(17) . . ?
C8 C9 S1 107.30(12) . . ?
C11 C10 S1 118.24(12) . . ?
N1 C10 S1 115.73(13) . . ?
N1 C10 C11 125.94(15) . . ?
C12 C11 C10 120.06(16) . . ?
C16 C11 C10 120.34(16) . . ?
C16 C11 C12 119.50(17) . . ?
C11 C12 H12 119.9(14) . . ?
C13 C12 C11 120.11(18) . . ?
C13 C12 H12 120.0(14) . . ?
C12 C13 H13 121.4(17) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 118.4(17) . . ?
C13 C14 H14 119.5(15) . . ?
C15 C14 C13 120.46(19) . . ?
C15 C14 H14 120.0(15) . . ?
C14 C15 H15 124.4(17) . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 115.2(18) . . ?
C11 C16 C15 119.44(19) . . ?
C11 C16 H16 118.3(14) . . ?
C15 C16 H16 122.2(14) . . ?
O1 C17 C18 112.06(14) . . ?
O2 C17 O1 131.01(16) 3_655 . ?
O2 C17 C18 116.93(15) 3_655 . ?
F2A C18 C17 110.49(16) . . ?
F3A C18 F2A 105.5(3) . . ?
F3A C18 C17 112.95(16) . . ?
F4A C18 F2A 107.5(2) . . ?
F4A C18 F3A 108.7(2) . . ?
F4A C18 C17 111.40(18) . . ?
F2B C18 F3B 132.2(12) . . ?
F2B C18 C17 116.2(6) . . ?
F2B C18 F4B 96.7(9) . . ?
F3B C18 C17 111.5(10) . . ?
F3B C18 F4B 81.3(11) . . ?
C17 C18 F4B 95.5(7) . . ?
C8 N1 Pd1 119.18(11) . . ?
C10 N1 Pd1 126.48(11) . . ?
C10 N1 C8 112.94(14) . . ?
Cl1A C19 H19 109.3 . . ?
Cl2A C19 H19 109.3 . . ?
Cl2A C19 Cl1A 109.15(13) . . ?
Cl3 C19 H19 109.3 . . ?
Cl3 C19 H19A 98.4 . . ?
Cl3 C19 Cl1A 109.04(11) . . ?
Cl3 C19 Cl2A 110.78(13) . . ?
Cl3 C19 Cl2B 96.1(4) . . ?
Cl1B C19 H19A 98.4 . . ?
Cl1B C19 Cl3 125.7(6) . . ?
Cl1B C19 Cl2B 131.6(6) . . ?
Cl2B C19 H19A 98.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C17 O2 -2.2(3) . . . 3_655 ?
Pd1 O1 C17 C18 177.25(11) . . . . ?
Pd1 C1 C2 C3 -175.85(13) . . . . ?
Pd1 C1 C6 C5 171.61(13) . . . . ?
Pd1 C1 C6 C7 -14.4(2) . . . . ?
S1 C10 C11 C12 148.02(13) . . . . ?
S1 C10 C11 C16 -28.3(2) . . . . ?
S1 C10 N1 Pd1 160.98(8) . . . . ?
S1 C10 N1 C8 -5.34(18) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
O1 C17 C18 F2A 43.8(2) . . . . ?
O1 C17 C18 F3A 161.7(2) . . . . ?
O1 C17 C18 F4A -75.6(3) . . . . ?
O1 C17 C18 F2B 5.7(10) . . . . ?
O1 C17 C18 F3B -177.3(10) . . . . ?
O1 C17 C18 F4B -94.5(6) . . . . ?
O2 C17 C18 F2A -136.7(2) 3_655 . . . ?
O2 C17 C18 F3A -18.8(3) 3_655 . . . ?
O2 C17 C18 F4A 103.9(2) 3_655 . . . ?
O2 C17 C18 F2B -174.8(9) 3_655 . . . ?
O2 C17 C18 F3B 2.2(10) 3_655 . . . ?
O2 C17 C18 F4B 85.0(6) 3_655 . . . ?
F1 C3 C2 C1 -177.07(16) . . . . ?
F1 C3 C4 C5 176.61(17) . . . . ?
C1 C6 C7 C8 -12.4(3) . . . . ?
C2 C3 C4 C5 -4.2(3) . . . . ?
C2 C1 C6 C5 -5.3(2) . . . . ?
C2 C1 C6 C7 168.62(16) . . . . ?
C4 C3 C2 C1 3.7(3) . . . . ?
C4 C5 C6 C1 4.9(3) . . . . ?
C4 C5 C6 C7 -169.35(17) . . . . ?
C5 C6 C7 C8 161.71(17) . . . . ?
C6 C1 C2 C3 1.2(2) . . . . ?
C6 C7 C8 C9 -167.17(16) . . . . ?
C6 C7 C8 N1 1.9(3) . . . . ?
C7 C8 C9 S1 160.59(14) . . . . ?
C7 C8 C9 O3 -16.4(3) . . . . ?
C7 C8 N1 Pd1 32.4(2) . . . . ?
C7 C8 N1 C10 -160.20(16) . . . . ?
C9 S1 C10 C11 -177.11(13) . . . . ?
C9 S1 C10 N1 -0.35(13) . . . . ?
C9 C8 N1 Pd1 -157.63(11) . . . . ?
C9 C8 N1 C10 9.79(19) . . . . ?
C10 S1 C9 O3 -177.41(16) . . . . ?
C10 S1 C9 C8 5.46(12) . . . . ?
C10 C11 C12 C13 -176.92(16) . . . . ?
C10 C11 C16 C15 177.85(17) . . . . ?
C11 C10 N1 Pd1 -22.5(2) . . . . ?
C11 C10 N1 C8 171.14(15) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C11 -1.3(3) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
N1 C8 C9 S1 -9.53(17) . . . . ?
N1 C8 C9 O3 173.52(17) . . . . ?
N1 C10 C11 C12 -28.4(2) . . . . ?
N1 C10 C11 C16 155.27(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane / CHCl3'
####################################################################### 
# 
# 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_cmpnd_B
_audit_block_doi                 10.5517/ccdc.csd.cc2jfkzj
_database_code_depnum_ccdc_archive 'CCDC 2336748'
loop_
_audit_author_name
_audit_author_address
'Pilar Garcia-Orduna'
;Instituto de Sintesis Quimica y Catalisis Homogenea (ISQCH, CSIC and  Zaragoza University)
Spain
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;

_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 F3 N2 O5 Pd S, C H Cl3'
_chemical_formula_sum            'C26 H20 Cl3 F3 N2 O5 Pd S'
_chemical_formula_weight         742.25
_chemical_melting_point          ?


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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;


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


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

_cell_length_a                   15.5603(7)
_cell_length_b                   15.6327(7)
_cell_length_c                   18.9399(9)
_cell_angle_alpha                99.929(2)
_cell_angle_beta                 96.086(2)
_cell_angle_gamma                105.978(2)
_cell_volume                     4305.1(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      2.709
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.9477.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?


_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            311383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.213


_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19365
_reflns_number_total             21401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'


_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'



_refine_diff_density_max         2.449
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         21401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+14.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          
;
Asymmetric unit contains three chemically
equivalent molecules and three solvent molecules 
(CHCl3). 

In the three Pd complex fluorine atoms
of CF3 fragment have been found to be disordered. They
have been included in the model in two positions with
complementary occupancy factors and isotropically 
refined.

One of the solvent molecules has been found to be highly
disordered. Its refinement lead to high atomic
displacement parameters and high residual density
peaks. Several unsucceful attempts have been carried 
out to interpret them as a disordered. Therefore, 
this molecule has not been implicitly included in the 
model, and its contribution to structure factors
has been estimated with a solvent mask.

At the end of the refinement, when convergence is
achieved, highest residual density peaks
are found close to disordered fluorine atoms.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F31B)=Sof(F32B)=Sof(F33B)=1-FVAR(2)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=FVAR(2)
 Sof(F61B)=Sof(F62B)=Sof(F63B)=1-FVAR(3)
 Sof(F61A)=Sof(F62A)=Sof(F63A)=FVAR(3)
3.a Ternary CH refined with riding coordinates:
 C92(H92), C91(H91)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C35(H35), C39(H39), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C62(H62), C65(H65),
  C69(H69), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
 C80(H80), C81(H81), C82(H82), C83(H83), C2(H2), C5(H5), C9(H9), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap


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
Pd31 Pd 0.73560(2) 0.95424(2) 0.99145(2) 0.01145(5) Uani 1 1 d . . . . .
S31 S 0.50547(5) 0.94780(5) 0.81879(4) 0.01946(14) Uani 1 1 d . . . . .
F31A F 0.7380(3) 1.2029(3) 0.8490(2) 0.0324(12) Uiso 0.552(9) 1 d . . P A 1
F31B F 0.7801(6) 1.2113(5) 0.8391(4) 0.058(2) Uiso 0.448(9) 1 d . . P A 2
F32A F 0.8146(5) 1.2577(4) 0.9567(3) 0.0471(14) Uiso 0.552(9) 1 d . . P A 1
F32B F 0.7805(4) 1.2508(3) 0.9542(3) 0.0245(12) Uiso 0.448(9) 1 d . . P A 2
F33A F 0.8792(4) 1.2228(4) 0.8691(4) 0.0548(17) Uiso 0.552(9) 1 d . . P A 1
F33B F 0.8993(4) 1.2372(4) 0.9119(4) 0.0492(19) Uiso 0.448(9) 1 d . . P A 2
O31 O 0.49464(15) 0.77903(15) 0.75581(12) 0.0218(4) Uani 1 1 d . . . . .
O32 O 0.66187(18) 0.56438(15) 1.04192(13) 0.0267(5) Uani 1 1 d . . . . .
O33 O 0.74054(17) 0.70173(15) 1.14936(12) 0.0233(5) Uani 1 1 d . . . . .
O34 O 0.78539(14) 1.08901(13) 0.97305(11) 0.0157(4) Uani 1 1 d . . . . .
O35 O 0.77595(17) 1.04028(16) 0.85245(12) 0.0247(5) Uani 1 1 d . . . . .
N31 N 0.61629(16) 0.92726(16) 0.92240(13) 0.0134(4) Uani 1 1 d . . . . .
N32 N 0.86011(16) 0.97669(16) 1.04973(13) 0.0139(4) Uani 1 1 d . . . . .
C31 C 0.69704(19) 0.83028(18) 1.00972(15) 0.0127(5) Uani 1 1 d . . . . .
C32 C 0.7254(2) 0.81190(19) 1.07662(15) 0.0153(5) Uani 1 1 d . . . . .
H32 H 0.755006 0.861153 1.116327 0.018 Uiso 1 1 calc R U . . .
C33 C 0.7110(2) 0.7230(2) 1.08626(16) 0.0178(6) Uani 1 1 d . . . . .
C34 C 0.6686(2) 0.6489(2) 1.02773(16) 0.0187(6) Uani 1 1 d . . . . .
C35 C 0.6375(2) 0.66536(19) 0.96227(16) 0.0172(5) Uani 1 1 d . . . . .
H35 H 0.607843 0.615687 0.922865 0.021 Uiso 1 1 calc R U . . .
C36 C 0.64912(19) 0.75553(19) 0.95295(15) 0.0139(5) Uani 1 1 d . . . . .
C37 C 0.6239(3) 0.4893(2) 0.9812(2) 0.0370(9) Uani 1 1 d . . . . .
H37A H 0.659007 0.498410 0.941649 0.056 Uiso 1 1 calc R U . . .
H37B H 0.560918 0.485659 0.964590 0.056 Uiso 1 1 calc R U . . .
H37C H 0.625871 0.432705 0.995893 0.056 Uiso 1 1 calc R U . . .
C38 C 0.7776(3) 0.7760(2) 1.21099(18) 0.0314(8) Uani 1 1 d . . . . .
H38A H 0.831078 0.819156 1.200383 0.047 Uiso 1 1 calc R U . . .
H38B H 0.795002 0.752610 1.253340 0.047 Uiso 1 1 calc R U . . .
H38C H 0.732044 0.806971 1.221267 0.047 Uiso 1 1 calc R U . . .
C39 C 0.60578(18) 0.76618(19) 0.88591(15) 0.0134(5) Uani 1 1 d . . . . .
H39 H 0.586531 0.714340 0.847028 0.016 Uiso 1 1 calc R U . . .
C40 C 0.58959(19) 0.84354(19) 0.87265(15) 0.0139(5) Uani 1 1 d . . . . .
C41 C 0.52858(19) 0.8413(2) 0.80757(16) 0.0165(5) Uani 1 1 d . . . . .
C42 C 0.57503(19) 0.98432(19) 0.90391(15) 0.0145(5) Uani 1 1 d . . . . .
C43 C 0.5802(2) 1.0730(2) 0.94759(16) 0.0169(5) Uani 1 1 d . . . . .
C44 C 0.5491(3) 1.1352(2) 0.9153(2) 0.0279(7) Uani 1 1 d . . . . .
H44 H 0.525718 1.120269 0.864881 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5522(3) 1.2187(3) 0.9567(2) 0.0355(8) Uani 1 1 d . . . . .
H45 H 0.529770 1.260208 0.934761 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5880(3) 1.2416(2) 1.0298(2) 0.0317(8) Uani 1 1 d . . . . .
H46 H 0.591805 1.299585 1.057630 0.038 Uiso 1 1 calc R U . . .
C47 C 0.6184(2) 1.1804(2) 1.06246(18) 0.0243(6) Uani 1 1 d . . . . .
H47 H 0.642947 1.196473 1.112708 0.029 Uiso 1 1 calc R U . . .
C48 C 0.6131(2) 1.0957(2) 1.02205(17) 0.0185(6) Uani 1 1 d . . . . .
H48 H 0.631928 1.052979 1.045060 0.022 Uiso 1 1 calc R U . . .
C49 C 0.9077(2) 0.9171(2) 1.03680(16) 0.0170(5) Uani 1 1 d . . . . .
H49 H 0.880595 0.861885 1.001935 0.020 Uiso 1 1 calc R U . . .
C50 C 0.9948(2) 0.9338(2) 1.07279(18) 0.0204(6) Uani 1 1 d . . . . .
H50 H 1.026917 0.890663 1.062578 0.024 Uiso 1 1 calc R U . . .
C51 C 1.0346(2) 1.0140(2) 1.12374(17) 0.0209(6) Uani 1 1 d . . . . .
H51 H 1.094362 1.026667 1.148865 0.025 Uiso 1 1 calc R U . . .
C52 C 0.9858(2) 1.0756(2) 1.13762(18) 0.0218(6) Uani 1 1 d . . . . .
H52 H 1.011404 1.130929 1.172566 0.026 Uiso 1 1 calc R U . . .
C53 C 0.8990(2) 1.0545(2) 1.09934(16) 0.0171(5) Uani 1 1 d . . . . .
H53 H 0.865683 1.096696 1.108548 0.020 Uiso 1 1 calc R U . . .
C54 C 0.78707(19) 1.09744(19) 0.90827(16) 0.0161(5) Uani 1 1 d . . . . .
C55 C 0.8073(2) 1.1976(2) 0.89936(19) 0.0248(6) Uani 1 1 d . . . . .
Pd61 Pd 0.60595(2) 0.58458(2) 0.67161(2) 0.01184(5) Uani 1 1 d . . . . .
S61 S 0.83436(5) 0.58290(5) 0.83973(4) 0.02095(15) Uani 1 1 d . . . . .
F61A F 0.5454(4) 0.3000(4) 0.7505(3) 0.0632(18) Uiso 0.570(7) 1 d . . P B 1
F61B F 0.5779(5) 0.3332(5) 0.8037(4) 0.055(2) Uiso 0.430(7) 1 d . . P B 2
F62A F 0.4770(4) 0.3520(4) 0.8360(3) 0.0423(14) Uiso 0.570(7) 1 d . . P B 1
F62B F 0.4500(6) 0.3487(6) 0.8237(5) 0.053(2) Uiso 0.430(7) 1 d . . P B 2
F63A F 0.4179(3) 0.3124(3) 0.7237(3) 0.0464(14) Uiso 0.570(7) 1 d . . P B 1
F63B F 0.4733(7) 0.2908(7) 0.7191(5) 0.078(3) Uiso 0.430(7) 1 d . . P B 2
O61 O 0.85905(16) 0.75537(15) 0.90155(12) 0.0212(4) Uani 1 1 d . . . . .
O62 O 0.65966(16) 0.97538(14) 0.62949(12) 0.0221(5) Uani 1 1 d . . . . .
O63 O 0.57849(16) 0.84194(15) 0.52316(12) 0.0202(4) Uani 1 1 d . . . . .
O64 O 0.55688(14) 0.45303(14) 0.69595(11) 0.0170(4) Uani 1 1 d . . . . .
O65 O 0.54585(18) 0.51525(17) 0.80989(13) 0.0297(5) Uani 1 1 d . . . . .
N61 N 0.72641(16) 0.61083(16) 0.73772(13) 0.0145(4) Uani 1 1 d . . . . .
N62 N 0.48002(16) 0.55534(16) 0.61343(13) 0.0144(4) Uani 1 1 d . . . . .
C61 C 0.64177(19) 0.70982(19) 0.65392(15) 0.0144(5) Uani 1 1 d . . . . .
C62 C 0.60567(19) 0.72964(19) 0.58995(15) 0.0153(5) Uani 1 1 d . . . . .
H62 H 0.574196 0.680947 0.550316 0.018 Uiso 1 1 calc R U . . .
C63 C 0.61457(19) 0.8184(2) 0.58282(15) 0.0160(5) Uani 1 1 d . . . . .
C64 C 0.6602(2) 0.89189(19) 0.64124(16) 0.0168(5) Uani 1 1 d . . . . .
C65 C 0.69999(19) 0.87444(19) 0.70338(16) 0.0159(5) Uani 1 1 d . . . . .
H65 H 0.732594 0.923624 0.742305 0.019 Uiso 1 1 calc R U . . .
C66 C 0.69283(19) 0.78369(19) 0.71001(15) 0.0149(5) Uani 1 1 d . . . . .
C67 C 0.6986(3) 1.0508(2) 0.68967(19) 0.0271(7) Uani 1 1 d . . . . .
H67A H 0.686438 1.105385 0.677713 0.041 Uiso 1 1 calc R U . . .
H67B H 0.764189 1.061454 0.699901 0.041 Uiso 1 1 calc R U . . .
H67C H 0.671808 1.037290 0.732537 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5317(3) 0.7713(2) 0.46214(18) 0.0269(7) Uani 1 1 d . . . . .
H68A H 0.509032 0.797776 0.423529 0.040 Uiso 1 1 calc R U . . .
H68B H 0.480704 0.728964 0.476461 0.040 Uiso 1 1 calc R U . . .
H68C H 0.573208 0.738574 0.444393 0.040 Uiso 1 1 calc R U . . .
C69 C 0.74208(19) 0.77277(19) 0.77454(15) 0.0150(5) Uani 1 1 d . . . . .
H69 H 0.765893 0.825246 0.812634 0.018 Uiso 1 1 calc R U . . .
C70 C 0.75816(19) 0.69498(19) 0.78676(15) 0.0141(5) Uani 1 1 d . . . . .
C71 C 0.8204(2) 0.69486(19) 0.85044(16) 0.0164(5) Uani 1 1 d . . . . .
C72 C 0.76355(19) 0.5504(2) 0.75601(15) 0.0154(5) Uani 1 1 d . . . . .
C73 C 0.7525(2) 0.4604(2) 0.71188(16) 0.0173(5) Uani 1 1 d . . . . .
C74 C 0.7698(2) 0.3918(2) 0.74427(18) 0.0247(6) Uani 1 1 d . . . . .
H74 H 0.788444 0.403375 0.795304 0.030 Uiso 1 1 calc R U . . .
C75 C 0.7597(3) 0.3064(2) 0.7020(2) 0.0300(7) Uani 1 1 d . . . . .
H75 H 0.771128 0.259773 0.724224 0.036 Uiso 1 1 calc R U . . .
C76 C 0.7333(2) 0.2895(2) 0.6280(2) 0.0261(7) Uani 1 1 d . . . . .
H76 H 0.725933 0.230925 0.599369 0.031 Uiso 1 1 calc R U . . .
C77 C 0.7173(2) 0.3570(2) 0.59526(17) 0.0209(6) Uani 1 1 d . . . . .
H77 H 0.699593 0.345054 0.544099 0.025 Uiso 1 1 calc R U . . .
C78 C 0.7272(2) 0.4425(2) 0.63670(16) 0.0168(5) Uani 1 1 d . . . . .
H78 H 0.716594 0.489006 0.613771 0.020 Uiso 1 1 calc R U . . .
C79 C 0.4296(2) 0.6131(2) 0.62003(16) 0.0167(5) Uani 1 1 d . . . . .
H79 H 0.455880 0.672470 0.649314 0.020 Uiso 1 1 calc R U . . .
C80 C 0.3407(2) 0.5887(2) 0.58556(17) 0.0197(6) Uani 1 1 d . . . . .
H80 H 0.306890 0.630958 0.590814 0.024 Uiso 1 1 calc R U . . .
C81 C 0.3016(2) 0.5020(2) 0.54339(17) 0.0218(6) Uani 1 1 d . . . . .
H81 H 0.240477 0.483722 0.519797 0.026 Uiso 1 1 calc R U . . .
C82 C 0.3528(2) 0.4425(2) 0.53609(17) 0.0211(6) Uani 1 1 d . . . . .
H82 H 0.327636 0.382814 0.507098 0.025 Uiso 1 1 calc R U . . .
C83 C 0.4418(2) 0.4715(2) 0.57188(16) 0.0181(6) Uani 1 1 d . . . . .
H83 H 0.476894 0.430437 0.566806 0.022 Uiso 1 1 calc R U . . .
C84 C 0.5384(2) 0.4527(2) 0.75927(17) 0.0195(6) Uani 1 1 d . . . . .
C85 C 0.5009(3) 0.3546(3) 0.7720(2) 0.0344(8) Uani 1 1 d . . . . .
Pd1 Pd 0.06750(2) 0.41561(2) 0.66098(2) 0.01123(5) Uani 1 1 d . . . . .
S1 S -0.14225(5) 0.21071(5) 0.48104(4) 0.02084(15) Uani 1 1 d . . . . .
O1 O -0.16417(16) 0.34456(16) 0.41817(12) 0.0216(4) Uani 1 1 d . . . . .
O2 O -0.05429(16) 0.75996(15) 0.71289(12) 0.0208(4) Uani 1 1 d . . . . .
O3 O 0.02937(16) 0.71863(15) 0.82055(11) 0.0207(4) Uani 1 1 d . . . . .
O4 O 0.13209(14) 0.31212(14) 0.63806(11) 0.0162(4) Uani 1 1 d . . . . .
O5 O 0.13002(17) 0.32372(17) 0.52091(12) 0.0246(5) Uani 1 1 d . . . . .
N1 N -0.04520(16) 0.33980(16) 0.58786(13) 0.0140(4) Uani 1 1 d . . . . .
N2 N 0.18721(16) 0.49449(16) 0.72403(13) 0.0135(4) Uani 1 1 d . . . . .
C1 C 0.01389(18) 0.51626(18) 0.68018(15) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.0342(2) 0.57634(19) 0.74760(15) 0.0153(5) Uani 1 1 d . . . . .
H2 H 0.064695 0.561899 0.787986 0.018 Uiso 1 1 calc R U . . .
C3 C 0.0110(2) 0.65663(19) 0.75697(15) 0.0156(5) Uani 1 1 d . . . . .
C4 C -0.0350(2) 0.67928(19) 0.69757(16) 0.0160(5) Uani 1 1 d . . . . .
C5 C -0.05703(19) 0.62030(19) 0.63098(15) 0.0144(5) Uani 1 1 d . . . . .
H5 H -0.087377 0.635185 0.590773 0.017 Uiso 1 1 calc R U . . .
C6 C -0.03473(19) 0.53725(18) 0.62189(15) 0.0133(5) Uani 1 1 d . . . . .
C7 C 0.0751(3) 0.6990(2) 0.88283(17) 0.0267(7) Uani 1 1 d . . . . .
H7A H 0.134845 0.695031 0.873760 0.040 Uiso 1 1 calc R U . . .
H7B H 0.039327 0.640954 0.892007 0.040 Uiso 1 1 calc R U . . .
H7C H 0.082279 0.747666 0.925279 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0968(2) 0.7860(2) 0.65294(18) 0.0234(6) Uani 1 1 d . . . . .
H8A H -0.056658 0.793224 0.616423 0.035 Uiso 1 1 calc R U . . .
H8B H -0.108820 0.843790 0.669903 0.035 Uiso 1 1 calc R U . . .
H8C H -0.153981 0.738858 0.631368 0.035 Uiso 1 1 calc R U . . .
C9 C -0.06942(18) 0.47541(19) 0.55327(15) 0.0139(5) Uani 1 1 d . . . . .
H9 H -0.090134 0.499658 0.514404 0.017 Uiso 1 1 calc R U . . .
C10 C -0.07579(18) 0.38514(19) 0.53796(15) 0.0140(5) Uani 1 1 d . . . . .
C11 C -0.12948(19) 0.3251(2) 0.47087(16) 0.0166(5) Uani 1 1 d . . . . .
C12 C -0.0768(2) 0.2512(2) 0.56779(15) 0.0160(5) Uani 1 1 d . . . . .
C13 C -0.0652(2) 0.1860(2) 0.61176(17) 0.0186(6) Uani 1 1 d . . . . .
C14 C -0.0778(3) 0.0953(2) 0.5792(2) 0.0301(8) Uani 1 1 d . . . . .
H14 H -0.093523 0.075813 0.527885 0.036 Uiso 1 1 calc R U . . .
C15 C -0.0674(3) 0.0336(3) 0.6213(2) 0.0401(10) Uani 1 1 d . . . . .
H15 H -0.075653 -0.027949 0.598747 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0452(3) 0.0611(3) 0.6960(2) 0.0359(9) Uani 1 1 d . . . . .
H16 H -0.037603 0.018606 0.724572 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0339(2) 0.1506(2) 0.72936(19) 0.0268(7) Uani 1 1 d . . . . .
H17 H -0.019382 0.169195 0.780747 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0439(2) 0.2128(2) 0.68750(17) 0.0208(6) Uani 1 1 d . . . . .
H18 H -0.036185 0.274054 0.710387 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2344(2) 0.4545(2) 0.76452(16) 0.0174(5) Uani 1 1 d . . . . .
H19 H 0.207295 0.393150 0.767623 0.021 Uiso 1 1 calc R U . . .
C20 C 0.3211(2) 0.4997(2) 0.80172(17) 0.0223(6) Uani 1 1 d . . . . .
H20 H 0.352796 0.469985 0.829958 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3605(2) 0.5884(2) 0.79714(17) 0.0236(6) Uani 1 1 d . . . . .
H21 H 0.420558 0.620185 0.820984 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3113(2) 0.6311(2) 0.75720(17) 0.0205(6) Uani 1 1 d . . . . .
H22 H 0.336448 0.693030 0.754724 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2250(2) 0.5817(2) 0.72109(15) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.191588 0.610442 0.693328 0.020 Uiso 1 1 calc R U . . .
C24 C 0.14567(19) 0.29175(19) 0.57352(16) 0.0165(5) Uani 1 1 d . . . . .
C25 C 0.1890(3) 0.2127(2) 0.56208(19) 0.0275(7) Uani 1 1 d . . . . .
F1A F 0.1484(4) 0.1422(4) 0.5874(4) 0.0465(16) Uiso 0.547(11) 1 d . . P C 1
F2A F 0.2035(5) 0.1886(5) 0.4963(3) 0.0435(15) Uiso 0.547(11) 1 d . . P C 1
F3A F 0.2741(4) 0.2421(4) 0.6079(2) 0.0343(13) Uiso 0.547(11) 1 d . . P C 1
F1B F 0.1230(4) 0.1324(4) 0.5525(4) 0.0405(18) Uiso 0.453(11) 1 d . . P C 2
F2B F 0.2298(5) 0.2116(5) 0.5026(3) 0.0287(14) Uiso 0.453(11) 1 d . . P C 2
F3B F 0.2449(6) 0.2104(6) 0.6143(4) 0.053(2) Uiso 0.453(11) 1 d . . P C 2
Cl4 Cl 0.60489(8) 1.15373(8) 0.38172(7) 0.0474(3) Uani 1 1 d . . . . .
Cl5 Cl 0.54588(9) 0.95687(8) 0.34390(6) 0.0451(2) Uani 1 1 d . . . . .
Cl6 Cl 0.62114(6) 1.04857(6) 0.49179(5) 0.03254(19) Uani 1 1 d . . . . .
C92 C 0.5564(2) 1.0538(2) 0.41220(19) 0.0263(7) Uani 1 1 d . . . . .
H92 H 0.494528 1.053403 0.422474 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.89672(7) 0.66079(7) 1.02327(5) 0.0354(2) Uani 1 1 d . . . . .
Cl2 Cl 0.96256(7) 0.59715(7) 1.14673(5) 0.0355(2) Uani 1 1 d . . . . .
Cl3 Cl 0.85363(11) 0.46789(8) 1.02028(7) 0.0649(4) Uani 1 1 d . . . . .
C91 C 0.8729(3) 0.5761(2) 1.07499(19) 0.0308(8) Uani 1 1 d . . . . .
H91 H 0.816901 0.577567 1.096005 0.037 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
Pd31 O34 2.138(2) . ?
Pd31 N31 2.049(2) . ?
Pd31 N32 2.033(2) . ?
Pd31 C31 1.967(3) . ?
S31 C41 1.780(3) . ?
S31 C42 1.752(3) . ?
F31A C55 1.393(6) . ?
F31B C55 1.248(8) . ?
F32A C55 1.280(7) . ?
F32B C55 1.389(6) . ?
F33A C55 1.306(7) . ?
F33B C55 1.371(7) . ?
O31 C41 1.211(4) . ?
O32 C34 1.372(4) . ?
O32 C37 1.434(4) . ?
O33 C33 1.362(3) . ?
O33 C38 1.437(4) . ?
O34 C54 1.259(4) . ?
O35 C54 1.223(4) . ?
N31 C40 1.402(4) . ?
N31 C42 1.306(4) . ?
N32 C49 1.347(4) . ?
N32 C53 1.345(4) . ?
C31 C32 1.400(4) . ?
C31 C36 1.412(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(4) . ?
C33 C34 1.410(4) . ?
C34 C35 1.374(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.415(4) . ?
C36 C39 1.431(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.359(4) . ?
C40 C41 1.463(4) . ?
C42 C43 1.464(4) . ?
C43 C44 1.398(4) . ?
C43 C48 1.397(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.552(4) . ?
Pd61 O64 2.136(2) . ?
Pd61 N61 2.037(2) . ?
Pd61 N62 2.034(2) . ?
Pd61 C61 1.980(3) . ?
S61 C71 1.802(3) . ?
S61 C72 1.741(3) . ?
F61A C85 1.282(7) . ?
F61B C85 1.431(8) . ?
F62A C85 1.309(7) . ?
F62B C85 1.322(9) . ?
F63A C85 1.419(7) . ?
F63B C85 1.230(10) . ?
O61 C71 1.200(4) . ?
O62 C64 1.364(3) . ?
O62 C67 1.433(4) . ?
O63 C63 1.360(3) . ?
O63 C68 1.422(4) . ?
O64 C84 1.263(4) . ?
O65 C84 1.216(4) . ?
N61 C70 1.400(4) . ?
N61 C72 1.310(4) . ?
N62 C79 1.349(4) . ?
N62 C83 1.345(4) . ?
C61 C62 1.400(4) . ?
C61 C66 1.409(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(4) . ?
C63 C64 1.413(4) . ?
C64 C65 1.375(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.421(4) . ?
C66 C69 1.434(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.359(4) . ?
C70 C71 1.465(4) . ?
C72 C73 1.462(4) . ?
C73 C74 1.397(4) . ?
C73 C78 1.394(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(4) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.385(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.380(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.554(5) . ?
Pd1 O4 2.136(2) . ?
Pd1 N1 2.043(2) . ?
Pd1 N2 2.043(2) . ?
Pd1 C1 1.973(3) . ?
S1 C11 1.790(3) . ?
S1 C12 1.752(3) . ?
O1 C11 1.209(4) . ?
O2 C4 1.366(3) . ?
O2 C8 1.428(4) . ?
O3 C3 1.357(3) . ?
O3 C7 1.435(4) . ?
O4 C24 1.264(4) . ?
O5 C24 1.220(4) . ?
N1 C10 1.394(3) . ?
N1 C12 1.307(4) . ?
N2 C19 1.348(4) . ?
N2 C23 1.341(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.408(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 C4 1.417(4) . ?
C4 C5 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(4) . ?
C6 C9 1.430(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.364(4) . ?
C10 C11 1.458(4) . ?
C12 C13 1.459(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.557(4) . ?
C25 F1A 1.307(6) . ?
C25 F2A 1.301(7) . ?
C25 F3A 1.415(6) . ?
C25 F1B 1.355(7) . ?
C25 F2B 1.350(7) . ?
C25 F3B 1.259(8) . ?
Cl4 C92 1.760(4) . ?
Cl5 C92 1.772(4) . ?
Cl6 C92 1.750(3) . ?
C92 H92 1.0000 . ?
Cl1 C91 1.762(4) . ?
Cl2 C91 1.758(4) . ?
Cl3 C91 1.753(4) . ?
C91 H91 1.0000 . ?

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
N31 Pd31 O34 92.83(9) . . ?
N32 Pd31 O34 86.59(9) . . ?
N32 Pd31 N31 173.44(10) . . ?
C31 Pd31 O34 176.72(10) . . ?
C31 Pd31 N31 90.11(10) . . ?
C31 Pd31 N32 90.32(10) . . ?
C42 S31 C41 90.32(14) . . ?
C34 O32 C37 115.6(2) . . ?
C33 O33 C38 116.6(2) . . ?
C54 O34 Pd31 117.37(18) . . ?
C40 N31 Pd31 115.39(18) . . ?
C42 N31 Pd31 128.7(2) . . ?
C42 N31 C40 112.9(2) . . ?
C49 N32 Pd31 121.2(2) . . ?
C53 N32 Pd31 120.3(2) . . ?
C53 N32 C49 118.5(2) . . ?
C32 C31 Pd31 121.1(2) . . ?
C32 C31 C36 117.7(2) . . ?
C36 C31 Pd31 120.7(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
O33 C33 C32 123.6(3) . . ?
O33 C33 C34 116.1(3) . . ?
C32 C33 C34 120.2(3) . . ?
O32 C34 C33 115.6(3) . . ?
O32 C34 C35 125.2(3) . . ?
C35 C34 C33 119.2(3) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.4(3) . . ?
C31 C36 C39 122.6(3) . . ?
C35 C36 C39 116.9(3) . . ?
O32 C37 H37A 109.5 . . ?
O32 C37 H37B 109.5 . . ?
O32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O33 C38 H38A 109.5 . . ?
O33 C38 H38B 109.5 . . ?
O33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39 117.0 . . ?
C40 C39 C36 126.1(3) . . ?
C40 C39 H39 117.0 . . ?
N31 C40 C41 113.6(2) . . ?
C39 C40 N31 124.9(3) . . ?
C39 C40 C41 120.8(3) . . ?
O31 C41 S31 123.9(2) . . ?
O31 C41 C40 128.5(3) . . ?
C40 C41 S31 107.5(2) . . ?
N31 C42 S31 115.3(2) . . ?
N31 C42 C43 126.5(3) . . ?
C43 C42 S31 118.2(2) . . ?
C44 C43 C42 120.0(3) . . ?
C48 C43 C42 120.9(3) . . ?
C48 C43 C44 119.1(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
N32 C49 H49 119.0 . . ?
N32 C49 C50 122.0(3) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.0(3) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 H52 120.7 . . ?
N32 C53 C52 122.6(3) . . ?
N32 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
O34 C54 C55 113.4(3) . . ?
O35 C54 O34 130.7(3) . . ?
O35 C54 C55 116.0(3) . . ?
F31A C55 C54 108.4(3) . . ?
F31B C55 F32B 109.8(5) . . ?
F31B C55 F33B 105.6(5) . . ?
F31B C55 C54 117.7(4) . . ?
F32A C55 F31A 107.3(4) . . ?
F32A C55 F33A 108.5(5) . . ?
F32A C55 C54 116.7(4) . . ?
F32B C55 C54 111.9(3) . . ?
F33A C55 F31A 103.2(4) . . ?
F33A C55 C54 111.8(4) . . ?
F33B C55 F32B 101.6(4) . . ?
F33B C55 C54 108.7(4) . . ?
N61 Pd61 O64 91.71(9) . . ?
N62 Pd61 O64 85.05(9) . . ?
N62 Pd61 N61 174.75(10) . . ?
C61 Pd61 O64 174.25(10) . . ?
C61 Pd61 N61 90.72(11) . . ?
C61 Pd61 N62 92.14(11) . . ?
C72 S61 C71 89.77(14) . . ?
C64 O62 C67 116.4(2) . . ?
C63 O63 C68 118.2(2) . . ?
C84 O64 Pd61 115.36(19) . . ?
C70 N61 Pd61 116.98(18) . . ?
C72 N61 Pd61 126.4(2) . . ?
C72 N61 C70 113.0(2) . . ?
C79 N62 Pd61 122.9(2) . . ?
C83 N62 Pd61 118.5(2) . . ?
C83 N62 C79 118.2(3) . . ?
C62 C61 Pd61 121.1(2) . . ?
C62 C61 C66 117.6(3) . . ?
C66 C61 Pd61 120.5(2) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.9(3) . . ?
C63 C62 H62 119.1 . . ?
O63 C63 C62 124.7(3) . . ?
O63 C63 C64 115.1(3) . . ?
C62 C63 C64 120.1(3) . . ?
O62 C64 C63 114.8(3) . . ?
O62 C64 C65 126.1(3) . . ?
C65 C64 C63 119.1(3) . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 120.3(3) . . ?
C61 C66 C69 123.1(3) . . ?
C65 C66 C69 116.6(3) . . ?
O62 C67 H67A 109.5 . . ?
O62 C67 H67B 109.5 . . ?
O62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O63 C68 H68A 109.5 . . ?
O63 C68 H68B 109.5 . . ?
O63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69 116.7 . . ?
C70 C69 C66 126.6(3) . . ?
C70 C69 H69 116.7 . . ?
N61 C70 C71 113.4(2) . . ?
C69 C70 N61 124.6(3) . . ?
C69 C70 C71 121.7(3) . . ?
O61 C71 S61 122.8(2) . . ?
O61 C71 C70 129.7(3) . . ?
C70 C71 S61 107.5(2) . . ?
N61 C72 S61 116.1(2) . . ?
N61 C72 C73 125.9(3) . . ?
C73 C72 S61 118.0(2) . . ?
C74 C73 C72 120.4(3) . . ?
C78 C73 C72 120.7(3) . . ?
C78 C73 C74 118.9(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.2(3) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.1(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.3(3) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 H78 119.9 . . ?
C77 C78 C73 120.2(3) . . ?
C77 C78 H78 119.9 . . ?
N62 C79 H79 118.9 . . ?
N62 C79 C80 122.2(3) . . ?
C80 C79 H79 118.9 . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119.2(3) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 120.5 . . ?
C82 C81 C80 119.0(3) . . ?
C82 C81 H81 120.5 . . ?
C81 C82 H82 120.6 . . ?
C81 C82 C83 118.9(3) . . ?
C83 C82 H82 120.6 . . ?
N62 C83 C82 122.5(3) . . ?
N62 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
O64 C84 C85 112.2(3) . . ?
O65 C84 O64 130.7(3) . . ?
O65 C84 C85 117.1(3) . . ?
F61A C85 F62A 115.6(5) . . ?
F61A C85 F63A 99.7(4) . . ?
F61A C85 C84 115.2(4) . . ?
F61B C85 C84 105.4(4) . . ?
F62A C85 F63A 103.1(4) . . ?
F62A C85 C84 113.7(4) . . ?
F62B C85 F61B 101.6(6) . . ?
F62B C85 C84 114.0(5) . . ?
F63A C85 C84 107.3(3) . . ?
F63B C85 F61B 99.6(6) . . ?
F63B C85 F62B 114.1(7) . . ?
F63B C85 C84 118.8(5) . . ?
N1 Pd1 O4 91.39(9) . . ?
N2 Pd1 O4 86.97(9) . . ?
N2 Pd1 N1 173.41(10) . . ?
C1 Pd1 O4 176.55(10) . . ?
C1 Pd1 N1 90.32(11) . . ?
C1 Pd1 N2 91.00(10) . . ?
C12 S1 C11 90.33(14) . . ?
C4 O2 C8 116.0(2) . . ?
C3 O3 C7 117.6(2) . . ?
C24 O4 Pd1 116.75(18) . . ?
C10 N1 Pd1 115.39(18) . . ?
C12 N1 Pd1 128.2(2) . . ?
C12 N1 C10 113.3(2) . . ?
C19 N2 Pd1 118.3(2) . . ?
C23 N2 Pd1 122.70(19) . . ?
C23 N2 C19 118.6(3) . . ?
C2 C1 Pd1 121.8(2) . . ?
C2 C1 C6 118.1(2) . . ?
C6 C1 Pd1 119.3(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
O3 C3 C2 124.8(3) . . ?
O3 C3 C4 115.0(2) . . ?
C2 C3 C4 120.2(3) . . ?
O2 C4 C3 115.2(3) . . ?
O2 C4 C5 125.6(3) . . ?
C5 C4 C3 119.2(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 C9 122.9(3) . . ?
C5 C6 C9 116.6(2) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9 116.7 . . ?
C10 C9 C6 126.6(3) . . ?
C10 C9 H9 116.7 . . ?
N1 C10 C11 114.0(2) . . ?
C9 C10 N1 124.0(3) . . ?
C9 C10 C11 121.2(3) . . ?
O1 C11 S1 123.9(2) . . ?
O1 C11 C10 128.9(3) . . ?
C10 C11 S1 107.1(2) . . ?
N1 C12 S1 115.0(2) . . ?
N1 C12 C13 126.0(3) . . ?
C13 C12 S1 119.0(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 C18 119.0(3) . . ?
C18 C13 C12 120.4(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
N2 C19 H19 118.9 . . ?
N2 C19 C20 122.2(3) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.6 . . ?
N2 C23 C22 122.2(3) . . ?
N2 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
O4 C24 C25 112.4(3) . . ?
O5 C24 O4 130.3(3) . . ?
O5 C24 C25 117.2(3) . . ?
F1A C25 C24 114.2(3) . . ?
F1A C25 F3A 100.2(4) . . ?
F2A C25 C24 114.8(4) . . ?
F2A C25 F1A 111.5(4) . . ?
F2A C25 F3A 106.9(4) . . ?
F3A C25 C24 107.8(3) . . ?
F1B C25 C24 109.0(4) . . ?
F2B C25 C24 111.4(3) . . ?
F2B C25 F1B 108.0(4) . . ?
F3B C25 C24 116.6(4) . . ?
F3B C25 F1B 103.6(5) . . ?
F3B C25 F2B 107.7(5) . . ?
Cl4 C92 Cl5 110.01(19) . . ?
Cl4 C92 H92 108.6 . . ?
Cl5 C92 H92 108.6 . . ?
Cl6 C92 Cl4 111.5(2) . . ?
Cl6 C92 Cl5 109.46(19) . . ?
Cl6 C92 H92 108.6 . . ?
Cl1 C91 H91 108.5 . . ?
Cl2 C91 Cl1 110.5(2) . . ?
Cl2 C91 H91 108.5 . . ?
Cl3 C91 Cl1 110.7(2) . . ?
Cl3 C91 Cl2 110.0(2) . . ?
Cl3 C91 H91 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd31 O34 C54 O35 -11.0(4) . . . . ?
Pd31 O34 C54 C55 169.46(19) . . . . ?
Pd31 N31 C40 C39 33.1(4) . . . . ?
Pd31 N31 C40 C41 -156.41(19) . . . . ?
Pd31 N31 C42 S31 153.57(15) . . . . ?
Pd31 N31 C42 C43 -27.8(4) . . . . ?
Pd31 N32 C49 C50 175.9(2) . . . . ?
Pd31 N32 C53 C52 -176.2(2) . . . . ?
Pd31 C31 C32 C33 -169.3(2) . . . . ?
Pd31 C31 C36 C35 167.2(2) . . . . ?
Pd31 C31 C36 C39 -16.7(4) . . . . ?
S31 C42 C43 C44 -15.5(4) . . . . ?
S31 C42 C43 C48 162.4(2) . . . . ?
O32 C34 C35 C36 -178.9(3) . . . . ?
O33 C33 C34 O32 0.4(4) . . . . ?
O33 C33 C34 C35 -179.7(3) . . . . ?
O34 C54 C55 F31A -124.9(3) . . . . ?
O34 C54 C55 F31B -155.3(6) . . . . ?
O34 C54 C55 F32A -3.8(6) . . . . ?
O34 C54 C55 F32B -26.7(5) . . . . ?
O34 C54 C55 F33A 122.0(4) . . . . ?
O34 C54 C55 F33B 84.8(5) . . . . ?
O35 C54 C55 F31A 55.4(4) . . . . ?
O35 C54 C55 F31B 25.1(7) . . . . ?
O35 C54 C55 F32A 176.6(5) . . . . ?
O35 C54 C55 F32B 153.7(4) . . . . ?
O35 C54 C55 F33A -57.6(5) . . . . ?
O35 C54 C55 F33B -94.9(5) . . . . ?
N31 C40 C41 S31 -3.2(3) . . . . ?
N31 C40 C41 O31 -179.9(3) . . . . ?
N31 C42 C43 C44 165.9(3) . . . . ?
N31 C42 C43 C48 -16.2(5) . . . . ?
N32 C49 C50 C51 0.1(5) . . . . ?
C31 C32 C33 O33 177.2(3) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C31 C36 C39 C40 -13.2(5) . . . . ?
C32 C31 C36 C35 -5.3(4) . . . . ?
C32 C31 C36 C39 170.8(3) . . . . ?
C32 C33 C34 O32 176.8(3) . . . . ?
C32 C33 C34 C35 -3.3(5) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C31 3.2(4) . . . . ?
C34 C35 C36 C39 -173.1(3) . . . . ?
C35 C36 C39 C40 163.0(3) . . . . ?
C36 C31 C32 C33 3.1(4) . . . . ?
C36 C39 C40 N31 2.6(5) . . . . ?
C36 C39 C40 C41 -167.2(3) . . . . ?
C37 O32 C34 C33 -176.2(3) . . . . ?
C37 O32 C34 C35 3.8(5) . . . . ?
C38 O33 C33 C32 8.4(5) . . . . ?
C38 O33 C33 C34 -175.4(3) . . . . ?
C39 C40 C41 S31 167.6(2) . . . . ?
C39 C40 C41 O31 -9.0(5) . . . . ?
C40 N31 C42 S31 -5.7(3) . . . . ?
C40 N31 C42 C43 173.0(3) . . . . ?
C41 S31 C42 N31 3.2(2) . . . . ?
C41 S31 C42 C43 -175.6(2) . . . . ?
C42 S31 C41 O31 177.0(3) . . . . ?
C42 S31 C41 C40 0.2(2) . . . . ?
C42 N31 C40 C39 -164.7(3) . . . . ?
C42 N31 C40 C41 5.8(3) . . . . ?
C42 C43 C44 C45 178.8(3) . . . . ?
C42 C43 C48 C47 179.3(3) . . . . ?
C43 C44 C45 C46 1.4(6) . . . . ?
C44 C43 C48 C47 -2.8(5) . . . . ?
C44 C45 C46 C47 -1.9(6) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
C46 C47 C48 C43 2.4(5) . . . . ?
C48 C43 C44 C45 0.9(5) . . . . ?
C49 N32 C53 C52 -0.1(4) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C50 C51 C52 C53 -0.4(5) . . . . ?
C51 C52 C53 N32 0.4(5) . . . . ?
C53 N32 C49 C50 -0.2(4) . . . . ?
Pd61 O64 C84 O65 -1.9(5) . . . . ?
Pd61 O64 C84 C85 178.5(2) . . . . ?
Pd61 N61 C70 C69 -31.1(4) . . . . ?
Pd61 N61 C70 C71 155.7(2) . . . . ?
Pd61 N61 C72 S61 -152.03(16) . . . . ?
Pd61 N61 C72 C73 29.6(4) . . . . ?
Pd61 N62 C79 C80 -173.4(2) . . . . ?
Pd61 N62 C83 C82 173.4(2) . . . . ?
Pd61 C61 C62 C63 166.2(2) . . . . ?
Pd61 C61 C66 C65 -164.8(2) . . . . ?
Pd61 C61 C66 C69 17.4(4) . . . . ?
S61 C72 C73 C74 22.4(4) . . . . ?
S61 C72 C73 C78 -155.6(2) . . . . ?
O62 C64 C65 C66 177.5(3) . . . . ?
O63 C63 C64 O62 1.3(4) . . . . ?
O63 C63 C64 C65 -179.0(3) . . . . ?
O64 C84 C85 F61A 46.5(5) . . . . ?
O64 C84 C85 F61B 93.8(4) . . . . ?
O64 C84 C85 F62A -176.9(4) . . . . ?
O64 C84 C85 F62B -155.6(6) . . . . ?
O64 C84 C85 F63A -63.5(4) . . . . ?
O64 C84 C85 F63B -16.6(7) . . . . ?
O65 C84 C85 F61A -133.2(5) . . . . ?
O65 C84 C85 F61B -85.9(5) . . . . ?
O65 C84 C85 F62A 3.5(6) . . . . ?
O65 C84 C85 F62B 24.7(7) . . . . ?
O65 C84 C85 F63A 116.9(4) . . . . ?
O65 C84 C85 F63B 163.8(6) . . . . ?
N61 C70 C71 S61 1.2(3) . . . . ?
N61 C70 C71 O61 179.8(3) . . . . ?
N61 C72 C73 C74 -159.3(3) . . . . ?
N61 C72 C73 C78 22.7(5) . . . . ?
N62 C79 C80 C81 0.6(5) . . . . ?
C61 C62 C63 O63 -177.6(3) . . . . ?
C61 C62 C63 C64 -0.7(4) . . . . ?
C61 C66 C69 C70 10.3(5) . . . . ?
C62 C61 C66 C65 5.4(4) . . . . ?
C62 C61 C66 C69 -172.5(3) . . . . ?
C62 C63 C64 O62 -176.0(3) . . . . ?
C62 C63 C64 C65 3.7(4) . . . . ?
C63 C64 C65 C66 -2.1(4) . . . . ?
C64 C65 C66 C61 -2.5(4) . . . . ?
C64 C65 C66 C69 175.5(3) . . . . ?
C65 C66 C69 C70 -167.6(3) . . . . ?
C66 C61 C62 C63 -3.8(4) . . . . ?
C66 C69 C70 N61 -1.7(5) . . . . ?
C66 C69 C70 C71 170.9(3) . . . . ?
C67 O62 C64 C63 174.9(3) . . . . ?
C67 O62 C64 C65 -4.8(5) . . . . ?
C68 O63 C63 C62 -3.1(4) . . . . ?
C68 O63 C63 C64 179.8(3) . . . . ?
C69 C70 C71 S61 -172.2(2) . . . . ?
C69 C70 C71 O61 6.4(5) . . . . ?
C70 N61 C72 S61 5.9(3) . . . . ?
C70 N61 C72 C73 -172.5(3) . . . . ?
C71 S61 C72 N61 -4.4(2) . . . . ?
C71 S61 C72 C73 174.1(2) . . . . ?
C72 S61 C71 O61 -177.1(3) . . . . ?
C72 S61 C71 C70 1.6(2) . . . . ?
C72 N61 C70 C69 168.7(3) . . . . ?
C72 N61 C70 C71 -4.5(3) . . . . ?
C72 C73 C74 C75 -179.6(3) . . . . ?
C72 C73 C78 C77 179.6(3) . . . . ?
C73 C74 C75 C76 0.4(6) . . . . ?
C74 C73 C78 C77 1.5(5) . . . . ?
C74 C75 C76 C77 0.6(6) . . . . ?
C75 C76 C77 C78 -0.5(5) . . . . ?
C76 C77 C78 C73 -0.5(5) . . . . ?
C78 C73 C74 C75 -1.5(5) . . . . ?
C79 N62 C83 C82 -0.2(4) . . . . ?
C79 C80 C81 C82 -0.8(5) . . . . ?
C80 C81 C82 C83 0.5(5) . . . . ?
C81 C82 C83 N62 0.0(5) . . . . ?
C83 N62 C79 C80 -0.1(4) . . . . ?
Pd1 O4 C24 O5 2.4(4) . . . . ?
Pd1 O4 C24 C25 -177.4(2) . . . . ?
Pd1 N1 C10 C9 -33.6(4) . . . . ?
Pd1 N1 C10 C11 156.23(19) . . . . ?
Pd1 N1 C12 S1 -154.29(16) . . . . ?
Pd1 N1 C12 C13 28.3(4) . . . . ?
Pd1 N2 C19 C20 171.8(2) . . . . ?
Pd1 N2 C23 C22 -171.8(2) . . . . ?
Pd1 C1 C2 C3 167.3(2) . . . . ?
Pd1 C1 C6 C5 -166.3(2) . . . . ?
Pd1 C1 C6 C9 18.1(4) . . . . ?
S1 C12 C13 C14 21.7(4) . . . . ?
S1 C12 C13 C18 -156.4(2) . . . . ?
O2 C4 C5 C6 -178.9(3) . . . . ?
O3 C3 C4 O2 -0.2(4) . . . . ?
O3 C3 C4 C5 -179.6(3) . . . . ?
O4 C24 C25 F1A 48.8(5) . . . . ?
O4 C24 C25 F2A 179.4(5) . . . . ?
O4 C24 C25 F3A -61.6(4) . . . . ?
O4 C24 C25 F1B 81.2(5) . . . . ?
O4 C24 C25 F2B -159.7(4) . . . . ?
O4 C24 C25 F3B -35.5(6) . . . . ?
O5 C24 C25 F1A -131.0(5) . . . . ?
O5 C24 C25 F2A -0.4(6) . . . . ?
O5 C24 C25 F3A 118.7(4) . . . . ?
O5 C24 C25 F1B -98.5(5) . . . . ?
O5 C24 C25 F2B 20.6(5) . . . . ?
O5 C24 C25 F3B 144.7(6) . . . . ?
N1 C10 C11 S1 3.8(3) . . . . ?
N1 C10 C11 O1 -179.5(3) . . . . ?
N1 C12 C13 C14 -161.1(3) . . . . ?
N1 C12 C13 C18 20.8(5) . . . . ?
N2 C19 C20 C21 -0.1(5) . . . . ?
C1 C2 C3 O3 -179.2(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C6 C9 C10 12.6(5) . . . . ?
C2 C1 C6 C5 3.9(4) . . . . ?
C2 C1 C6 C9 -171.6(3) . . . . ?
C2 C3 C4 O2 -179.8(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 C9 172.9(3) . . . . ?
C5 C6 C9 C10 -163.1(3) . . . . ?
C6 C1 C2 C3 -2.7(4) . . . . ?
C6 C9 C10 N1 -2.7(5) . . . . ?
C6 C9 C10 C11 166.8(3) . . . . ?
C7 O3 C3 C2 -1.0(4) . . . . ?
C7 O3 C3 C4 179.4(3) . . . . ?
C8 O2 C4 C3 177.2(3) . . . . ?
C8 O2 C4 C5 -3.4(4) . . . . ?
C9 C10 C11 S1 -166.6(2) . . . . ?
C9 C10 C11 O1 10.0(5) . . . . ?
C10 N1 C12 S1 4.6(3) . . . . ?
C10 N1 C12 C13 -172.8(3) . . . . ?
C11 S1 C12 N1 -1.9(2) . . . . ?
C11 S1 C12 C13 175.6(3) . . . . ?
C12 S1 C11 O1 -178.0(3) . . . . ?
C12 S1 C11 C10 -1.1(2) . . . . ?
C12 N1 C10 C9 164.7(3) . . . . ?
C12 N1 C10 C11 -5.5(4) . . . . ?
C12 C13 C14 C15 -179.4(4) . . . . ?
C12 C13 C18 C17 179.2(3) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C14 C13 C18 C17 1.1(5) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C18 C13 C14 C15 -1.3(6) . . . . ?
C19 N2 C23 C22 1.1(4) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C20 C21 C22 C23 -2.2(5) . . . . ?
C21 C22 C23 N2 0.7(5) . . . . ?
C23 N2 C19 C20 -1.4(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 124 electrons were 
found in a volume of 326Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CHCl3] per Unit Cell 
which account for 116 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.227 0.048 0.271 163.4 62.4 '1 CHCl3'
2 0.227 0.952 0.729 163.4 63.5 '1 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT201_cmpnd_xx            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 Report
RESPONSE: Asymmetric unit contains three chemically
equivalent molecules. In all of them, fluorine atoms
of CF3 fragment have been found to be disordered. They
have been included in the model in two positions with
complementary occupancy factors and isotropically 
refined.
;
# end Validation Reply Form
