# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_l-seph
_database_code_depnum_ccdc_archive 'CCDC 2132462'
loop_
_audit_author_name
_audit_author_address
'Aurora Rodriguez-Alvarez'
;Universidad Autonoma del Estado de Morelos 
Mexico
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H26 N P S Se'
_chemical_formula_sum            'C31 H26 N P S Se'
_chemical_formula_weight         554.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Se P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   9.3859(4)
_cell_length_b                   12.4127(5)
_cell_length_c                   12.8167(6)
_cell_angle_alpha                62.093(5)
_cell_angle_beta                 74.683(4)
_cell_angle_gamma                87.704(4)
_cell_volume                     1266.55(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      72.5950
_cell_measurement_theta_min      4.0200
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colorless
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.028
_diffrn_reflns_theta_min         4.050
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
 #__ type_ start__ end____ width___ exp.time_ 1 omega -27.00 48.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 36.8926 -57.0000 60.0000 75 #__ type_ start__ end____ width___ exp.time_ 2 omega 6.00 73.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 36.8926 -99.0000 150.0000 67 #__ type_ start__ end____ width___ exp.time_ 3 omega 58.00 89.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 36.8926 -125.0000 30.0000 31 #__ type_ start__ end____ width___ exp.time_ 4 omega 57.00 82.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 36.8926 -125.0000 -60.0000 25 #__ type_ start__ end____ width___ exp.time_ 5 omega 40.00 110.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 -95.0000 0.0000 70 #__ type_ start__ end____ width___ exp.time_ 6 omega 63.00 124.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 -61.0000 -30.0000 61 #__ type_ start__ end____ width___ exp.time_ 7 omega 41.00 107.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 -95.0000 -90.0000 66 #__ type_ start__ end____ width___ exp.time_ 8 omega 40.00 109.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 -95.0000 -180.0000 69 #__ type_ start__ end____ width___ exp.time_ 9 omega 41.00 97.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 -45.0000 -120.0000 56 #__ type_ start__ end____ width___ exp.time_ 10 omega 92.00 122.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 61.0000 -150.0000 30 #__ type_ start__ end____ width___ exp.time_ 11 omega 127.00 168.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 61.0000 -150.0000 41 #__ type_ start__ end____ width___ exp.time_ 12 omega 126.00 159.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 77.0000 -60.0000 33 #__ type_ start__ end____ width___ exp.time_ 13 omega 129.00 169.00 1.0000 1.4800 omega____ theta____ kappa____ phi______ frames - 108.0000 61.0
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1062777000
_diffrn_orient_matrix_UB_12      -0.0917149000
_diffrn_orient_matrix_UB_13      -0.0176692000
_diffrn_orient_matrix_UB_21      0.0557659000
_diffrn_orient_matrix_UB_22      -0.0148182000
_diffrn_orient_matrix_UB_23      0.1083469000
_diffrn_orient_matrix_UB_31      -0.1218100000
_diffrn_orient_matrix_UB_32      -0.1062304000
_diffrn_orient_matrix_UB_33      0.0894333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4625
_reflns_number_total             4957
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²+1.2594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se1 Se 0.78828(3) 0.19295(3) 0.44775(3) 0.02476(14) Uani 1 1 d . . . . .
S1 S 0.90029(8) 0.25303(7) 0.09535(7) 0.0304(2) Uani 1 1 d . . . . .
P1 P 1.17432(8) 0.15269(6) 0.21222(6) 0.01992(18) Uani 1 1 d . . . . .
N1 N 1.0804(3) 0.1739(2) 0.3212(2) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.7889(4) 0.3317(3) -0.0079(4) 0.0374(8) Uani 1 1 d . . . . .
H1A H 0.828128 0.325794 -0.083696 0.056 Uiso 1 1 calc GR . . . .
H1B H 0.791616 0.418009 -0.027340 0.056 Uiso 1 1 calc GR . . . .
H1C H 0.686181 0.293975 0.031215 0.056 Uiso 1 1 calc GR . . . .
C2 C 1.0785(3) 0.3311(3) 0.0125(3) 0.0242(6) Uani 1 1 d . . . . .
C3 C 1.1020(4) 0.4399(3) -0.0982(3) 0.0298(6) Uani 1 1 d . . . . .
H3 H 1.021584 0.470350 -0.132475 0.036 Uiso 1 1 calc R . . . .
C4 C 1.2419(4) 0.5040(3) -0.1585(3) 0.0327(7) Uani 1 1 d . . . . .
H4 H 1.256488 0.577648 -0.233947 0.039 Uiso 1 1 calc R . . . .
C5 C 1.3602(4) 0.4616(3) -0.1098(3) 0.0344(7) Uani 1 1 d . . . . .
H5 H 1.455100 0.506904 -0.150525 0.041 Uiso 1 1 calc R . . . .
C6 C 1.3393(3) 0.3521(3) -0.0008(3) 0.0280(6) Uani 1 1 d . . . . .
H6 H 1.420900 0.322584 0.032021 0.034 Uiso 1 1 calc R . . . .
C7 C 1.1996(3) 0.2848(3) 0.0612(3) 0.0232(6) Uani 1 1 d . . . . .
C8 C 1.3603(3) 0.1073(3) 0.2177(3) 0.0280(6) Uani 1 1 d . . . . .
C9 C 1.4107(4) 0.0948(3) 0.3148(3) 0.0358(7) Uani 1 1 d . . . . .
H9 H 1.351084 0.114443 0.374846 0.043 Uiso 1 1 calc R . . . .
C10 C 1.5498(4) 0.0530(3) 0.3240(4) 0.0489(10) Uani 1 1 d . . . . .
H10 H 1.585982 0.046656 0.389049 0.059 Uiso 1 1 calc R . . . .
C11 C 1.6341(4) 0.0213(3) 0.2392(5) 0.0504(10) Uani 1 1 d . . . . .
H11 H 1.727187 -0.009229 0.247378 0.060 Uiso 1 1 calc R . . . .
C12 C 1.5852(4) 0.0332(3) 0.1427(4) 0.0460(9) Uani 1 1 d . . . . .
H12 H 1.644865 0.011360 0.084276 0.055 Uiso 1 1 calc R . . . .
C13 C 1.4499(4) 0.0767(3) 0.1302(4) 0.0374(8) Uani 1 1 d . . . . .
H13 H 1.417030 0.085943 0.062648 0.045 Uiso 1 1 calc R . . . .
C14 C 1.0885(3) 0.2801(3) 0.3313(3) 0.0232(6) Uani 1 1 d . . . . .
C15 C 1.2172(3) 0.3583(3) 0.2905(3) 0.0269(6) Uani 1 1 d . . . . .
H15 H 1.308559 0.341146 0.250000 0.032 Uiso 1 1 calc R . . . .
C16 C 1.2131(4) 0.4610(3) 0.3084(3) 0.0283(6) Uani 1 1 d . . . . .
H16 H 1.301989 0.511932 0.281871 0.034 Uiso 1 1 calc R . . . .
C17 C 1.0809(4) 0.4894(3) 0.3645(3) 0.0276(6) Uani 1 1 d . . . . .
H17 H 1.078375 0.560785 0.374323 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9520(3) 0.4130(3) 0.4063(3) 0.0246(6) Uani 1 1 d . . . . .
H18 H 0.860874 0.431531 0.445465 0.030 Uiso 1 1 calc R . . . .
C19 C 0.9565(3) 0.3092(3) 0.3907(3) 0.0233(6) Uani 1 1 d . . . . .
C20 C 0.6468(3) 0.2535(3) 0.5417(3) 0.0281(6) Uani 1 1 d . . . . .
C21 C 0.6606(4) 0.2384(3) 0.6535(3) 0.0318(7) Uani 1 1 d . . . . .
H21 H 0.743245 0.202061 0.681704 0.038 Uiso 1 1 calc R . . . .
C22 C 0.5527(4) 0.2769(3) 0.7235(3) 0.0387(8) Uani 1 1 d . . . . .
H22 H 0.561354 0.266428 0.799772 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4327(4) 0.3303(3) 0.6819(4) 0.0430(9) Uani 1 1 d . . . . .
H23 H 0.359550 0.356785 0.729694 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4189(4) 0.3452(3) 0.5720(4) 0.0406(8) Uani 1 1 d . . . . .
H24 H 0.336086 0.381995 0.544414 0.049 Uiso 1 1 calc R . . . .
C25 C 0.5251(4) 0.3070(3) 0.5002(3) 0.0342(7) Uani 1 1 d . . . . .
H25 H 0.514862 0.317265 0.424393 0.041 Uiso 1 1 calc R . . . .
C26 C 1.0819(3) 0.0221(2) 0.2223(3) 0.0218(5) Uani 1 1 d . . . . .
C27 C 1.1080(3) 0.0014(3) 0.1211(3) 0.0265(6) Uani 1 1 d . . . . .
H27 H 1.168171 0.060620 0.043306 0.032 Uiso 1 1 calc R . . . .
C28 C 1.0466(4) -0.1052(3) 0.1335(3) 0.0296(6) Uani 1 1 d . . . . .
H28 H 1.065549 -0.119737 0.064849 0.036 Uiso 1 1 calc R . . . .
C29 C 0.9573(3) -0.1905(3) 0.2471(3) 0.0288(6) Uani 1 1 d . . . . .
H29 H 0.914940 -0.263556 0.255749 0.035 Uiso 1 1 calc R . . . .
C30 C 0.9292(3) -0.1703(3) 0.3477(3) 0.0269(6) Uani 1 1 d . . . . .
H30 H 0.867498 -0.229163 0.424945 0.032 Uiso 1 1 calc R . . . .
C31 C 0.9915(3) -0.0635(3) 0.3359(3) 0.0241(6) Uani 1 1 d . . . . .
H31 H 0.972305 -0.049272 0.404831 0.029 Uiso 1 1 calc R . . . .


_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
Se1 C19 1.922(3) . ?
Se1 C20 1.923(3) . ?
S1 C1 1.799(3) . ?
S1 C2 1.758(3) . ?
P1 N1 1.572(2) . ?
P1 C7 1.819(3) . ?
P1 C8 1.821(3) . ?
P1 C26 1.803(3) . ?
N1 C14 1.390(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.414(4) . ?
C3 C4 1.388(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.401(4) . ?
C8 C9 1.386(5) . ?
C8 C13 1.409(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.373(7) . ?
C11 C12 1.374(7) . ?
C12 C13 1.380(5) . ?
C14 C15 1.400(4) . ?
C14 C19 1.403(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.390(4) . ?
C20 C21 1.397(5) . ?
C20 C25 1.400(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.385(6) . ?
C23 C24 1.374(6) . ?
C24 C25 1.396(5) . ?
C26 C27 1.396(4) . ?
C26 C31 1.393(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.388(5) . ?
C29 C30 1.384(4) . ?
C30 C31 1.397(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Se1 C20 99.45(12) . . ?
C2 S1 C1 103.73(16) . . ?
N1 P1 C7 114.05(13) . . ?
N1 P1 C8 116.58(15) . . ?
N1 P1 C26 106.97(13) . . ?
C7 P1 C8 105.02(14) . . ?
C26 P1 C7 110.83(13) . . ?
C26 P1 C8 102.84(13) . . ?
C14 N1 P1 126.2(2) . . ?
C3 C2 S1 121.4(2) . . ?
C3 C2 C7 119.3(3) . . ?
C7 C2 S1 119.2(2) . . ?
C4 C3 C2 120.5(3) . . ?
C5 C4 C3 120.6(3) . . ?
C4 C5 C6 119.6(3) . . ?
C5 C6 C7 121.0(3) . . ?
C2 C7 P1 121.7(2) . . ?
C6 C7 P1 118.8(2) . . ?
C6 C7 C2 118.9(3) . . ?
C9 C8 P1 119.2(3) . . ?
C9 C8 C13 119.3(3) . . ?
C13 C8 P1 121.4(3) . . ?
C8 C9 C10 119.7(4) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 C12 120.7(3) . . ?
C11 C12 C13 120.2(4) . . ?
C12 C13 C8 120.0(4) . . ?
N1 C14 C15 125.7(3) . . ?
N1 C14 C19 116.8(3) . . ?
C15 C14 C19 117.4(3) . . ?
C16 C15 C14 120.8(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 119.5(3) . . ?
C17 C18 C19 119.9(3) . . ?
C14 C19 Se1 113.9(2) . . ?
C18 C19 Se1 124.4(2) . . ?
C18 C19 C14 121.7(3) . . ?
C21 C20 Se1 120.5(2) . . ?
C21 C20 C25 120.1(3) . . ?
C25 C20 Se1 119.3(3) . . ?
C22 C21 C20 119.7(3) . . ?
C23 C22 C21 120.1(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 120.8(3) . . ?
C24 C25 C20 119.0(3) . . ?
C27 C26 P1 121.2(2) . . ?
C31 C26 P1 118.7(2) . . ?
C31 C26 C27 120.0(3) . . ?
C28 C27 C26 120.3(3) . . ?
C27 C28 C29 119.5(3) . . ?
C30 C29 C28 120.7(3) . . ?
C29 C30 C31 120.1(3) . . ?
C26 C31 C30 119.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_pdbfsme
_database_code_depnum_ccdc_archive 'CCDC 2132186'
loop_
_audit_author_name
_audit_author_address
'Aurora Rodriguez-Alvarez'
;Universidad Autonoma del Estado de Morelos 
Mexico
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 Cl N P Pd S2, C H2 Cl2, B F4'
_chemical_formula_sum            'C27 H26 B Cl3 F4 N P Pd S2'
_chemical_formula_weight         759.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F P S Pd Cl '
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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                   10.3604(4)
_cell_length_b                   12.8764(5)
_cell_length_c                   12.9364(7)
_cell_angle_alpha                65.103(5)
_cell_angle_beta                 73.145(4)
_cell_angle_gamma                74.459(4)
_cell_volume                     1476.84(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5639
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      28.6350
_cell_measurement_theta_min      3.3040
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.1100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.234
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 5.00 64.00 1.0000 10.5800 omega____ theta____ kappa____ phi______ frames - 15.2374 57.0000 60.0000 59 #__ type_ start__ end____ width___ exp.time_ 2 omega -7.00 83.00 1.0000 10.5800 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 120.0000 90 #__ type_ start__ end____ width___ exp.time_ 3 omega 8.00 83.00 1.0000 10.5800 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -150.0000 75 #__ type_ start__ end____ width___ exp.time_ 4 omega -1.00 29.00 1.0000 10.5800 omega____ theta____ kappa____ phi______ frames - -16.1749 57.0000 -180.0000 30 #__ type_ start__ end____ width___ exp.time_ 5 omega -80.00 -29.00 1.0000 10.5800 omega____ theta____ kappa____ phi______ frames - -16.1749 -38.0000 30.0000 51 #__ type_ start__ end____ width___ exp.time_ 6 omega -20.00 54.00 1.0000 10.5800 omega____ theta____ kappa____ phi______ frames - 15.2374 -99.0000 -30.0000 74'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0037788000
_diffrn_orient_matrix_UB_12      -0.0611656000
_diffrn_orient_matrix_UB_13      0.0233497000
_diffrn_orient_matrix_UB_21      0.0662015000
_diffrn_orient_matrix_UB_22      -0.0059220000
_diffrn_orient_matrix_UB_23      -0.0351229000
_diffrn_orient_matrix_UB_31      0.0294815000
_diffrn_orient_matrix_UB_32      -0.0043411000
_diffrn_orient_matrix_UB_33      0.0450740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5615
_reflns_number_total             6823
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_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
 C27A-Cl2A = C27A-Cl3A = C27B-Cl2B = C27B-Cl3B
 1.75 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl3A \\sim C27A \\sim Cl2B \\sim Cl3B \\sim C27B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F1A, F2A, F3A, F4A, B1A, F1B, F2B, F3B, F4B, B1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{F1B, F2B, F3B, F4B, B1B} sigma for 1-2: 0.01, 1-3: 0.04
as
{F1A, F2A, F3A, F4A, B1A}
6. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(B1B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(B1A)=FVAR(1)
 Sof(Cl2B)=Sof(Cl3B)=Sof(C27B)=Sof(H27C)=Sof(H27D)=1-FVAR(2)
 Sof(Cl2A)=Sof(Cl3A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C27A(H27A,H27B), C27B(H27C,H27D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.10547(2) 0.47682(2) 0.62320(2) 0.01082(7) Uani 1 1 d . . . . .
Cl1 Cl 0.26729(8) 0.56032(6) 0.46762(6) 0.02010(17) Uani 1 1 d . . . . .
S1 S 0.26343(7) 0.31493(6) 0.70363(6) 0.01253(16) Uani 1 1 d . . . . .
S2 S -0.04783(7) 0.64016(6) 0.55664(6) 0.01314(16) Uani 1 1 d . . . . .
P1 P -0.04148(8) 0.28029(6) 0.83688(6) 0.01126(16) Uani 1 1 d . . . . .
N1 N -0.0565(2) 0.41764(18) 0.7553(2) 0.0126(5) Uani 1 1 d . . . . .
C1 C 0.4266(3) 0.3161(3) 0.6060(3) 0.0224(7) Uani 1 1 d . . . . .
H1A H 0.415358 0.322417 0.530835 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.488491 0.244042 0.638822 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.465126 0.382636 0.595018 0.034 Uiso 1 1 calc GR . . . .
C2 C 0.1966(3) 0.2044(2) 0.6969(2) 0.0119(6) Uani 1 1 d . . . . .
C3 C 0.2763(3) 0.1298(2) 0.6418(2) 0.0161(6) Uani 1 1 d . . . . .
H3 H 0.370032 0.135033 0.608029 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2178(3) 0.0468(2) 0.6362(3) 0.0192(7) Uani 1 1 d . . . . .
H4 H 0.271928 -0.005160 0.599252 0.023 Uiso 1 1 calc R . . . .
C5 C 0.0811(3) 0.0404(2) 0.6844(3) 0.0208(7) Uani 1 1 d . . . . .
H5 H 0.040728 -0.014199 0.677945 0.025 Uiso 1 1 calc R . . . .
C6 C 0.0024(3) 0.1130(2) 0.7420(3) 0.0167(6) Uani 1 1 d . . . . .
H6 H -0.091058 0.106887 0.776181 0.020 Uiso 1 1 calc R . . . .
C7 C 0.0595(3) 0.1948(2) 0.7502(2) 0.0125(6) Uani 1 1 d . . . . .
C8 C -0.2013(3) 0.2280(2) 0.9059(2) 0.0117(6) Uani 1 1 d . . . . .
C9 C -0.2998(3) 0.2550(2) 0.8401(3) 0.0160(6) Uani 1 1 d . . . . .
H9 H -0.283968 0.303730 0.760069 0.019 Uiso 1 1 calc R . . . .
C10 C -0.4204(3) 0.2106(2) 0.8918(3) 0.0207(7) Uani 1 1 d . . . . .
H10 H -0.487500 0.228574 0.847247 0.025 Uiso 1 1 calc R . . . .
C11 C -0.4435(3) 0.1398(2) 1.0091(3) 0.0188(7) Uani 1 1 d . . . . .
H11 H -0.526066 0.108856 1.044440 0.023 Uiso 1 1 calc R . . . .
C12 C -0.3469(3) 0.1143(2) 1.0741(3) 0.0166(6) Uani 1 1 d . . . . .
H12 H -0.363555 0.066447 1.154364 0.020 Uiso 1 1 calc R . . . .
C13 C -0.2261(3) 0.1579(2) 1.0233(2) 0.0120(6) Uani 1 1 d . . . . .
H13 H -0.159800 0.139932 1.068622 0.014 Uiso 1 1 calc R . . . .
C14 C -0.1680(3) 0.5043(2) 0.7738(3) 0.0130(6) Uani 1 1 d . . . . .
C15 C -0.2651(3) 0.4904(2) 0.8785(3) 0.0159(6) Uani 1 1 d . . . . .
H15 H -0.258063 0.419259 0.943520 0.019 Uiso 1 1 calc R . . . .
C16 C -0.3711(3) 0.5809(2) 0.8867(3) 0.0192(7) Uani 1 1 d . . . . .
H16 H -0.435154 0.571072 0.958154 0.023 Uiso 1 1 calc R . . . .
C17 C -0.3859(3) 0.6846(2) 0.7937(3) 0.0191(7) Uani 1 1 d . . . . .
H17 H -0.461508 0.744163 0.800105 0.023 Uiso 1 1 calc R . . . .
C18 C -0.2896(3) 0.7012(2) 0.6911(3) 0.0165(7) Uani 1 1 d . . . . .
H18 H -0.297916 0.772603 0.626499 0.020 Uiso 1 1 calc R . . . .
C19 C -0.1805(3) 0.6123(2) 0.6834(3) 0.0137(6) Uani 1 1 d . . . . .
C20 C 0.0193(3) 0.7504(2) 0.5684(3) 0.0210(7) Uani 1 1 d . . . . .
H20A H 0.040887 0.722176 0.645579 0.031 Uiso 1 1 calc GR . . . .
H20B H -0.049328 0.821357 0.557259 0.031 Uiso 1 1 calc GR . . . .
H20C H 0.102442 0.767348 0.508589 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.0501(3) 0.2456(2) 0.9487(2) 0.0118(6) Uani 1 1 d . . . . .
C22 C 0.1199(3) 0.1340(2) 0.9989(3) 0.0162(6) Uani 1 1 d . . . . .
H22 H 0.120535 0.075076 0.972705 0.019 Uiso 1 1 calc R . . . .
C23 C 0.1873(3) 0.1080(2) 1.0855(3) 0.0185(7) Uani 1 1 d . . . . .
H23 H 0.235456 0.031807 1.118445 0.022 Uiso 1 1 calc R . . . .
C24 C 0.1854(3) 0.1933(3) 1.1250(3) 0.0218(7) Uani 1 1 d . . . . .
H24 H 0.230480 0.175215 1.186367 0.026 Uiso 1 1 calc R . . . .
C25 C 0.1178(3) 0.3046(3) 1.0750(3) 0.0229(7) Uani 1 1 d . . . . .
H25 H 0.117496 0.362936 1.101806 0.028 Uiso 1 1 calc R . . . .
C26 C 0.0503(3) 0.3323(2) 0.9863(3) 0.0185(7) Uani 1 1 d . . . . .
H26 H 0.004906 0.409286 0.951671 0.022 Uiso 1 1 calc R . . . .
Cl2A Cl 0.371(2) 0.4929(9) 0.7867(13) 0.064(3) Uani 0.51(3) 1 d D U P A 1
Cl3A Cl 0.2433(13) 0.7268(8) 0.7676(11) 0.0389(14) Uani 0.51(3) 1 d D U P A 1
C27A C 0.360(3) 0.6394(12) 0.6953(18) 0.028(4) Uani 0.51(3) 1 d D U P A 1
H27A H 0.329454 0.651482 0.624588 0.033 Uiso 0.51(3) 1 calc R . P A 1
H27B H 0.451212 0.662260 0.670824 0.033 Uiso 0.51(3) 1 calc R . P A 1
Cl2B Cl 0.4127(9) 0.4967(10) 0.7658(10) 0.0418(17) Uani 0.49(3) 1 d D U P A 2
Cl3B Cl 0.2215(15) 0.6992(16) 0.7856(12) 0.051(2) Uani 0.49(3) 1 d D U P A 2
C27B C 0.352(3) 0.6433(12) 0.6915(18) 0.021(3) Uani 0.49(3) 1 d D U P A 2
H27C H 0.316328 0.651089 0.624979 0.025 Uiso 0.49(3) 1 calc R . P A 2
H27D H 0.428069 0.688104 0.660627 0.025 Uiso 0.49(3) 1 calc R . P A 2
F1A F 0.2824(8) 0.8803(5) 0.3324(9) 0.0414(19) Uani 0.66(3) 1 d D U P B 1
F2A F 0.4105(6) 1.0109(10) 0.2975(7) 0.056(3) Uani 0.66(3) 1 d D U P B 1
F3A F 0.1973(11) 1.0203(11) 0.4072(11) 0.033(2) Uani 0.66(3) 1 d D U P B 1
F4A F 0.3696(14) 0.8767(10) 0.4764(8) 0.025(2) Uani 0.66(3) 1 d D U P B 1
B1A B 0.3141(8) 0.9470(8) 0.3781(7) 0.0192(19) Uani 0.66(3) 1 d D U P B 1
F1B F 0.346(4) 0.916(2) 0.291(2) 0.088(10) Uani 0.34(3) 1 d D U P B 2
F2B F 0.4079(13) 1.0327(10) 0.348(3) 0.071(6) Uani 0.34(3) 1 d D U P B 2
F3B F 0.1856(18) 1.016(2) 0.387(2) 0.031(4) Uani 0.34(3) 1 d D U P B 2
F4B F 0.339(3) 0.866(2) 0.4802(17) 0.030(4) Uani 0.34(3) 1 d D U P B 2
B1B B 0.3193(17) 0.9584(14) 0.3768(12) 0.024(4) Uani 0.34(3) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2814(8) . ?
Pd1 S1 2.3323(7) . ?
Pd1 S2 2.2728(7) . ?
Pd1 N1 2.059(2) . ?
S1 C1 1.792(3) . ?
S1 C2 1.783(3) . ?
S2 C19 1.780(3) . ?
S2 C20 1.815(3) . ?
P1 N1 1.626(2) . ?
P1 C7 1.818(3) . ?
P1 C8 1.796(3) . ?
P1 C21 1.794(3) . ?
N1 C14 1.418(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(3) . ?
C2 C7 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.393(4) . ?
C21 C26 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9500 . ?
Cl2A C27A 1.749(9) . ?
Cl3A C27A 1.762(8) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
Cl2B C27B 1.751(8) . ?
Cl3B C27B 1.758(8) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
F1A B1A 1.373(6) . ?
F2A B1A 1.370(7) . ?
F3A B1A 1.385(6) . ?
F4A B1A 1.393(6) . ?
F1B B1B 1.372(9) . ?
F2B B1B 1.368(9) . ?
F3B B1B 1.384(8) . ?
F4B B1B 1.391(9) . ?

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
Cl1 Pd1 S1 92.90(3) . . ?
S2 Pd1 Cl1 88.28(3) . . ?
S2 Pd1 S1 175.04(2) . . ?
N1 Pd1 Cl1 173.46(6) . . ?
N1 Pd1 S1 93.64(6) . . ?
N1 Pd1 S2 85.21(6) . . ?
C1 S1 Pd1 111.15(11) . . ?
C2 S1 Pd1 99.80(9) . . ?
C2 S1 C1 103.83(13) . . ?
C19 S2 Pd1 98.05(9) . . ?
C19 S2 C20 100.32(13) . . ?
C20 S2 Pd1 102.83(10) . . ?
N1 P1 C7 109.75(12) . . ?
N1 P1 C8 114.33(13) . . ?
N1 P1 C21 111.65(12) . . ?
C8 P1 C7 107.47(12) . . ?
C21 P1 C7 105.52(12) . . ?
C21 P1 C8 107.67(13) . . ?
P1 N1 Pd1 118.69(12) . . ?
C14 N1 Pd1 115.74(17) . . ?
C14 N1 P1 125.28(19) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 121.9(2) . . ?
C3 C2 C7 120.6(2) . . ?
C7 C2 S1 117.50(19) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 P1 121.46(19) . . ?
C6 C7 P1 119.5(2) . . ?
C6 C7 C2 119.0(2) . . ?
C9 C8 P1 119.7(2) . . ?
C13 C8 P1 120.6(2) . . ?
C13 C8 C9 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 N1 124.7(3) . . ?
C19 C14 N1 118.0(3) . . ?
C19 C14 C15 117.3(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 S2 118.8(2) . . ?
C18 C19 S2 118.8(2) . . ?
C18 C19 C14 122.3(3) . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 121.33(19) . . ?
C22 C21 C26 119.6(3) . . ?
C26 C21 P1 119.1(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
Cl2A C27A Cl3A 110.4(9) . . ?
Cl2A C27A H27A 109.6 . . ?
Cl2A C27A H27B 109.6 . . ?
Cl3A C27A H27A 109.6 . . ?
Cl3A C27A H27B 109.6 . . ?
H27A C27A H27B 108.1 . . ?
Cl2B C27B Cl3B 110.2(10) . . ?
Cl2B C27B H27C 109.6 . . ?
Cl2B C27B H27D 109.6 . . ?
Cl3B C27B H27C 109.6 . . ?
Cl3B C27B H27D 109.6 . . ?
H27C C27B H27D 108.1 . . ?
F1A B1A F3A 109.7(7) . . ?
F1A B1A F4A 110.5(7) . . ?
F2A B1A F1A 109.2(6) . . ?
F2A B1A F3A 110.0(8) . . ?
F2A B1A F4A 107.7(7) . . ?
F3A B1A F4A 109.8(7) . . ?
F1B B1B F3B 108.8(13) . . ?
F1B B1B F4B 108.5(14) . . ?
F2B B1B F1B 109.1(11) . . ?
F2B B1B F3B 110.3(14) . . ?
F2B B1B F4B 109.4(13) . . ?
F3B B1B F4B 110.8(14) . . ?

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 S1 C2 C3 125.0(2) . . . . ?
Pd1 S1 C2 C7 -55.2(2) . . . . ?
Pd1 S2 C19 C14 -8.2(2) . . . . ?
Pd1 S2 C19 C18 168.56(19) . . . . ?
Pd1 N1 C14 C15 -157.7(2) . . . . ?
Pd1 N1 C14 C19 20.2(3) . . . . ?
S1 C2 C3 C4 -178.2(2) . . . . ?
S1 C2 C7 P1 -6.7(3) . . . . ?
S1 C2 C7 C6 177.1(2) . . . . ?
P1 N1 C14 C15 15.9(4) . . . . ?
P1 N1 C14 C19 -166.2(2) . . . . ?
P1 C8 C9 C10 177.1(2) . . . . ?
P1 C8 C13 C12 -177.28(18) . . . . ?
P1 C21 C22 C23 -178.9(2) . . . . ?
P1 C21 C26 C25 178.2(2) . . . . ?
N1 P1 C7 C2 63.2(3) . . . . ?
N1 P1 C7 C6 -120.7(2) . . . . ?
N1 P1 C8 C9 48.1(2) . . . . ?
N1 P1 C8 C13 -133.89(19) . . . . ?
N1 P1 C21 C22 -155.2(2) . . . . ?
N1 P1 C21 C26 25.2(3) . . . . ?
N1 C14 C15 C16 -179.4(2) . . . . ?
N1 C14 C19 S2 -6.3(3) . . . . ?
N1 C14 C19 C18 177.1(2) . . . . ?
C1 S1 C2 C3 10.2(3) . . . . ?
C1 S1 C2 C7 -170.1(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C2 C7 P1 173.0(2) . . . . ?
C3 C2 C7 C6 -3.2(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 P1 -174.7(2) . . . . ?
C5 C6 C7 C2 1.5(4) . . . . ?
C7 P1 N1 Pd1 -35.15(17) . . . . ?
C7 P1 N1 C14 151.4(2) . . . . ?
C7 P1 C8 C9 -73.9(2) . . . . ?
C7 P1 C8 C13 104.0(2) . . . . ?
C7 P1 C21 C22 -36.0(3) . . . . ?
C7 P1 C21 C26 144.4(2) . . . . ?
C7 C2 C3 C4 2.1(4) . . . . ?
C8 P1 N1 Pd1 -155.98(12) . . . . ?
C8 P1 N1 C14 30.5(2) . . . . ?
C8 P1 C7 C2 -171.9(2) . . . . ?
C8 P1 C7 C6 4.2(3) . . . . ?
C8 P1 C21 C22 78.5(3) . . . . ?
C8 P1 C21 C26 -101.0(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C14 C19 S2 171.73(19) . . . . ?
C15 C14 C19 C18 -4.9(4) . . . . ?
C15 C16 C17 C18 -2.8(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 S2 -173.4(2) . . . . ?
C17 C18 C19 C14 3.3(4) . . . . ?
C19 C14 C15 C16 2.7(4) . . . . ?
C20 S2 C19 C14 -112.9(2) . . . . ?
C20 S2 C19 C18 63.9(2) . . . . ?
C21 P1 N1 Pd1 81.49(15) . . . . ?
C21 P1 N1 C14 -92.0(2) . . . . ?
C21 P1 C7 C2 -57.2(3) . . . . ?
C21 P1 C7 C6 118.9(2) . . . . ?
C21 P1 C8 C9 172.82(19) . . . . ?
C21 P1 C8 C13 -9.2(2) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?
C26 C21 C22 C23 0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_pdbf4seme
_database_code_depnum_ccdc_archive 'CCDC 2132447'
loop_
_audit_author_name
_audit_author_address
'Aurora Rodriguez-Alvarez'
;Universidad Autonoma del Estado de Morelos 
Mexico
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 Cl N P Pd S Se, C H2 Cl2, B F4'
_chemical_formula_sum            'C27 H26 B Cl3 F4 N P Pd S Se'
_chemical_formula_weight         806.04
_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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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                   10.3865(5)
_cell_length_b                   12.8750(7)
_cell_length_c                   12.9927(7)
_cell_angle_alpha                65.113(5)
_cell_angle_beta                 72.940(4)
_cell_angle_gamma                74.721(5)
_cell_volume                     1486.99(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4992
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      28.8900
_cell_measurement_theta_min      3.2980
_shelx_estimated_absorpt_T_max   0.658
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega -50.00 45.00 1.0000 28.4000 omega____ theta____ kappa____ phi______ frames - 15.2374 -19.0000 -30.0000 95 #__ type_ start__ end____ width___ exp.time_ 2 omega 10.00 44.00 1.0000 28.4000 omega____ theta____ kappa____ phi______ frames - 15.2374 -99.0000 60.0000 34 #__ type_ start__ end____ width___ exp.time_ 3 omega 19.00 54.00 1.0000 28.4000 omega____ theta____ kappa____ phi______ frames - 15.2374 -99.0000 30.0000 35 #__ type_ start__ end____ width___ exp.time_ 4 omega -51.00 -13.00 1.0000 28.4000 omega____ theta____ kappa____ phi______ frames - 15.2374 -77.0000 150.0000 38 #__ type_ start__ end____ width___ exp.time_ 5 omega -1.00 28.00 1.0000 28.4000 omega____ theta____ kappa____ phi______ frames - 15.2374 57.0000 150.0000 29 #__ type_ start__ end____ width___ exp.time_ 6 omega 6.00 83.00 1.0000 28.4000 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -90.0000 77 #__ type_ start__ end____ width___ exp.time_ 7 omega -11.00 66.00 1.0000 28.4000 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 -180.0000 77'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0089447000
_diffrn_orient_matrix_UB_12      -0.0532107000
_diffrn_orient_matrix_UB_13      -0.0073172000
_diffrn_orient_matrix_UB_21      0.0706516000
_diffrn_orient_matrix_UB_22      0.0022074000
_diffrn_orient_matrix_UB_23      -0.0226246000
_diffrn_orient_matrix_UB_31      0.0129526000
_diffrn_orient_matrix_UB_32      -0.0308348000
_diffrn_orient_matrix_UB_33      0.0567535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5427
_reflns_number_total             6826
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_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
 C27A-Cl2A = C27A-Cl3A = C27B-Cl2B = C27B-Cl3B
 1.75 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl3A \\sim C27A \\sim Cl2B \\sim Cl3B \\sim C27B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F1A, F2A, F3A, F4A, B1A, F1B, F2B, F3B, F4B, B1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{F1B, F2B, F3B, F4B, B1B} sigma for 1-2: 0.01, 1-3: 0.04
as
{F1A, F2A, F3A, F4A, B1A}
6. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(B1B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(B1A)=FVAR(1)
 Sof(Cl2B)=Sof(Cl3B)=Sof(C27B)=Sof(H27C)=Sof(H27D)=1-FVAR(2)
 Sof(Cl2A)=Sof(Cl3A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C27A(H27A,H27B), C27B(H27C,H27D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.10815(3) 0.47475(2) 0.62573(2) 0.01131(8) Uani 1 1 d . . . . .
Se1 Se -0.04894(4) 0.64293(3) 0.55013(3) 0.01393(10) Uani 1 1 d . . . . .
Cl1 Cl 0.26901(9) 0.55836(8) 0.46873(7) 0.0218(2) Uani 1 1 d . . . . .
S1 S 0.26553(9) 0.31378(8) 0.70853(7) 0.0134(2) Uani 1 1 d . . . . .
P1 P -0.04013(9) 0.27968(8) 0.83854(7) 0.0120(2) Uani 1 1 d . . . . .
N1 N -0.0550(3) 0.4168(3) 0.7580(2) 0.0135(7) Uani 1 1 d . . . . .
C1 C 0.0232(4) 0.7577(3) 0.5705(3) 0.0212(9) Uani 1 1 d . . . . .
H1A H 0.048570 0.724192 0.646307 0.032 Uiso 1 1 calc GR . . . .
H1B H -0.046723 0.826568 0.566270 0.032 Uiso 1 1 calc GR . . . .
H1C H 0.103835 0.779582 0.509108 0.032 Uiso 1 1 calc GR . . . .
C2 C -0.1862(4) 0.6093(3) 0.6914(3) 0.0140(8) Uani 1 1 d . . . . .
C3 C -0.2951(4) 0.6952(3) 0.7027(3) 0.0193(9) Uani 1 1 d . . . . .
H3 H -0.307274 0.765990 0.638586 0.023 Uiso 1 1 calc R . . . .
C4 C -0.3862(4) 0.6778(4) 0.8077(3) 0.0226(9) Uani 1 1 d . . . . .
H4 H -0.461479 0.736181 0.816931 0.027 Uiso 1 1 calc R . . . .
C5 C -0.3656(4) 0.5734(3) 0.8993(3) 0.0209(9) Uani 1 1 d . . . . .
H5 H -0.426147 0.561266 0.972691 0.025 Uiso 1 1 calc R . . . .
C6 C -0.2590(4) 0.4870(3) 0.8858(3) 0.0165(8) Uani 1 1 d . . . . .
H6 H -0.247795 0.416204 0.950174 0.020 Uiso 1 1 calc R . . . .
C7 C -0.1667(3) 0.5006(3) 0.7800(3) 0.0131(8) Uani 1 1 d . . . . .
C8 C -0.2010(4) 0.2272(3) 0.9057(3) 0.0136(8) Uani 1 1 d . . . . .
C9 C -0.2986(4) 0.2568(3) 0.8401(3) 0.0190(9) Uani 1 1 d . . . . .
H9 H -0.282472 0.307004 0.760775 0.023 Uiso 1 1 calc R . . . .
C10 C -0.4192(4) 0.2125(3) 0.8913(3) 0.0223(9) Uani 1 1 d . . . . .
H10 H -0.485699 0.231346 0.846547 0.027 Uiso 1 1 calc R . . . .
C11 C -0.4439(4) 0.1412(3) 1.0069(3) 0.0195(9) Uani 1 1 d . . . . .
H11 H -0.527415 0.111417 1.041370 0.023 Uiso 1 1 calc R . . . .
C12 C -0.3485(4) 0.1132(3) 1.0722(3) 0.0188(9) Uani 1 1 d . . . . .
H12 H -0.366746 0.064452 1.151893 0.023 Uiso 1 1 calc R . . . .
C13 C -0.2260(4) 0.1551(3) 1.0232(3) 0.0148(8) Uani 1 1 d . . . . .
H13 H -0.159876 0.135228 1.068595 0.018 Uiso 1 1 calc R . . . .
C14 C 0.0616(3) 0.1952(3) 0.7518(3) 0.0121(8) Uani 1 1 d . . . . .
C15 C 0.0038(4) 0.1152(3) 0.7409(3) 0.0196(9) Uani 1 1 d . . . . .
H15 H -0.089739 0.109152 0.774182 0.024 Uiso 1 1 calc R . . . .
C16 C 0.0831(4) 0.0440(3) 0.6812(3) 0.0226(9) Uani 1 1 d . . . . .
H16 H 0.042890 -0.009272 0.672429 0.027 Uiso 1 1 calc R . . . .
C17 C 0.2191(4) 0.0506(3) 0.6350(3) 0.0214(9) Uani 1 1 d . . . . .
H17 H 0.273469 -0.000501 0.597425 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2779(4) 0.1318(3) 0.6431(3) 0.0181(8) Uani 1 1 d . . . . .
H18 H 0.371456 0.137347 0.609322 0.022 Uiso 1 1 calc R . . . .
C19 C 0.1994(4) 0.2045(3) 0.7005(3) 0.0140(8) Uani 1 1 d . . . . .
C20 C 0.4291(4) 0.3159(3) 0.6098(3) 0.0213(9) Uani 1 1 d . . . . .
H20A H 0.417802 0.321517 0.535243 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.491006 0.244323 0.642354 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.467320 0.382853 0.598177 0.032 Uiso 1 1 calc GR . . . .
C21 C 0.0495(3) 0.2438(3) 0.9505(3) 0.0120(8) Uani 1 1 d . . . . .
C22 C 0.1182(4) 0.1322(3) 0.9988(3) 0.0161(8) Uani 1 1 d . . . . .
H22 H 0.119105 0.073896 0.971832 0.019 Uiso 1 1 calc R . . . .
C23 C 0.1858(4) 0.1062(3) 1.0868(3) 0.0182(8) Uani 1 1 d . . . . .
H23 H 0.234256 0.030347 1.119157 0.022 Uiso 1 1 calc R . . . .
C24 C 0.1823(4) 0.1907(4) 1.1272(3) 0.0218(9) Uani 1 1 d . . . . .
H24 H 0.226838 0.172329 1.188415 0.026 Uiso 1 1 calc R . . . .
C25 C 0.1148(4) 0.3013(4) 1.0792(3) 0.0243(9) Uani 1 1 d . . . . .
H25 H 0.112816 0.358868 1.107511 0.029 Uiso 1 1 calc R . . . .
C26 C 0.0496(4) 0.3292(3) 0.9899(3) 0.0179(8) Uani 1 1 d . . . . .
H26 H 0.005077 0.406187 0.955515 0.021 Uiso 1 1 calc R . . . .
Cl2A Cl 0.353(3) 0.4986(9) 0.7887(12) 0.058(4) Uani 0.38(3) 1 d D U P A 1
Cl3A Cl 0.252(2) 0.7299(12) 0.7649(14) 0.040(2) Uani 0.38(3) 1 d D U P A 1
C27A C 0.354(5) 0.6418(12) 0.689(2) 0.022(5) Uani 0.38(3) 1 d D U P A 1
H27A H 0.315553 0.654113 0.622831 0.027 Uiso 0.38(3) 1 calc R . P A 1
H27B H 0.447604 0.659739 0.659898 0.027 Uiso 0.38(3) 1 calc R . P A 1
Cl2B Cl 0.4133(11) 0.5007(6) 0.7655(8) 0.0438(15) Uani 0.62(3) 1 d D U P A 2
Cl3B Cl 0.2311(14) 0.7127(11) 0.7789(10) 0.061(2) Uani 0.62(3) 1 d D U P A 2
C27B C 0.362(3) 0.6489(9) 0.6932(14) 0.023(3) Uani 0.62(3) 1 d D U P A 2
H27C H 0.441457 0.689184 0.666393 0.027 Uiso 0.62(3) 1 calc R . P A 2
H27D H 0.330503 0.659866 0.623783 0.027 Uiso 0.62(3) 1 calc R . P A 2
F1A F 0.2847(10) 0.8829(6) 0.3303(11) 0.046(2) Uani 0.67(3) 1 d D U P B 1
F2A F 0.4103(8) 1.0135(12) 0.2973(8) 0.060(3) Uani 0.67(3) 1 d D U P B 1
F3A F 0.1982(12) 1.0201(13) 0.4056(15) 0.051(4) Uani 0.67(3) 1 d D U P B 1
F4A F 0.3681(17) 0.8778(13) 0.4751(9) 0.027(2) Uani 0.67(3) 1 d D U P B 1
B1A B 0.3151(10) 0.9486(9) 0.3767(8) 0.020(2) Uani 0.67(3) 1 d D U P B 1
F1B F 0.352(4) 0.920(2) 0.2854(19) 0.080(11) Uani 0.33(3) 1 d D U P B 2
F2B F 0.4055(19) 1.0383(15) 0.343(3) 0.073(8) Uani 0.33(3) 1 d D U P B 2
F3B F 0.191(2) 1.012(2) 0.394(3) 0.033(5) Uani 0.33(3) 1 d D U P B 2
F4B F 0.352(4) 0.866(3) 0.4736(19) 0.034(6) Uani 0.33(3) 1 d D U P B 2
B1B B 0.324(2) 0.9589(16) 0.3735(13) 0.023(5) Uani 0.33(3) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Se1 2.3673(5) . ?
Pd1 Cl1 2.2828(9) . ?
Pd1 S1 2.3440(10) . ?
Pd1 N1 2.064(3) . ?
Se1 C1 1.960(4) . ?
Se1 C2 1.926(3) . ?
S1 C19 1.771(4) . ?
S1 C20 1.802(3) . ?
P1 N1 1.622(3) . ?
P1 C8 1.803(3) . ?
P1 C14 1.816(4) . ?
P1 C21 1.788(4) . ?
N1 C7 1.413(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.380(5) . ?
C2 C7 1.399(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(4) . ?
C8 C9 1.390(5) . ?
C8 C13 1.401(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C19 1.404(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(5) . ?
C21 C26 1.394(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9500 . ?
Cl2A C27A 1.750(9) . ?
Cl3A C27A 1.751(10) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
Cl2B C27B 1.748(8) . ?
Cl3B C27B 1.747(8) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
F1A B1A 1.365(8) . ?
F2A B1A 1.360(8) . ?
F3A B1A 1.377(7) . ?
F4A B1A 1.392(7) . ?
F1B B1B 1.363(10) . ?
F2B B1B 1.356(10) . ?
F3B B1B 1.376(9) . ?
F4B B1B 1.390(9) . ?

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
Cl1 Pd1 Se1 86.92(3) . . ?
Cl1 Pd1 S1 93.51(3) . . ?
S1 Pd1 Se1 176.20(3) . . ?
N1 Pd1 Se1 85.83(8) . . ?
N1 Pd1 Cl1 172.72(9) . . ?
N1 Pd1 S1 93.77(8) . . ?
C1 Se1 Pd1 99.88(12) . . ?
C2 Se1 Pd1 94.32(11) . . ?
C2 Se1 C1 97.26(16) . . ?
C19 S1 Pd1 98.82(12) . . ?
C19 S1 C20 103.42(18) . . ?
C20 S1 Pd1 110.46(13) . . ?
N1 P1 C8 113.74(16) . . ?
N1 P1 C14 109.85(15) . . ?
N1 P1 C21 112.20(17) . . ?
C8 P1 C14 107.43(16) . . ?
C21 P1 C8 107.93(16) . . ?
C21 P1 C14 105.24(17) . . ?
P1 N1 Pd1 117.83(16) . . ?
C7 N1 Pd1 117.8(2) . . ?
C7 N1 P1 124.0(2) . . ?
Se1 C1 H1A 109.5 . . ?
Se1 C1 H1B 109.5 . . ?
Se1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 Se1 118.7(3) . . ?
C3 C2 C7 123.2(3) . . ?
C7 C2 Se1 118.1(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 N1 118.8(3) . . ?
C6 C7 N1 125.6(3) . . ?
C6 C7 C2 115.5(3) . . ?
C9 C8 P1 119.8(3) . . ?
C9 C8 C13 120.3(3) . . ?
C13 C8 P1 119.9(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 120.5 . . ?
C12 C13 C8 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
C15 C14 P1 119.3(3) . . ?
C15 C14 C19 119.3(3) . . ?
C19 C14 P1 121.3(3) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 S1 117.7(3) . . ?
C18 C19 S1 122.2(3) . . ?
C18 C19 C14 120.1(3) . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 120.9(3) . . ?
C22 C21 C26 119.8(3) . . ?
C26 C21 P1 119.3(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
Cl2A C27A Cl3A 106.2(12) . . ?
Cl2A C27A H27A 110.5 . . ?
Cl2A C27A H27B 110.5 . . ?
Cl3A C27A H27A 110.5 . . ?
Cl3A C27A H27B 110.5 . . ?
H27A C27A H27B 108.7 . . ?
Cl2B C27B H27C 108.9 . . ?
Cl2B C27B H27D 108.9 . . ?
Cl3B C27B Cl2B 113.5(7) . . ?
Cl3B C27B H27C 108.9 . . ?
Cl3B C27B H27D 108.9 . . ?
H27C C27B H27D 107.7 . . ?
F1A B1A F3A 109.1(8) . . ?
F1A B1A F4A 110.4(9) . . ?
F2A B1A F1A 109.2(7) . . ?
F2A B1A F3A 109.9(9) . . ?
F2A B1A F4A 108.6(9) . . ?
F3A B1A F4A 109.7(9) . . ?
F1B B1B F3B 112.7(16) . . ?
F1B B1B F4B 109.2(16) . . ?
F2B B1B F1B 107.9(13) . . ?
F2B B1B F3B 107.8(15) . . ?
F2B B1B F4B 109.2(17) . . ?
F3B B1B F4B 109.9(16) . . ?

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 S1 C19 C14 -55.1(3) . . . . ?
Pd1 S1 C19 C18 123.0(3) . . . . ?
Pd1 N1 C7 C2 22.3(4) . . . . ?
Pd1 N1 C7 C6 -154.8(3) . . . . ?
Se1 C2 C3 C4 -172.6(3) . . . . ?
Se1 C2 C7 N1 -6.1(4) . . . . ?
Se1 C2 C7 C6 171.3(3) . . . . ?
P1 N1 C7 C2 -164.3(3) . . . . ?
P1 N1 C7 C6 18.6(5) . . . . ?
P1 C8 C9 C10 177.5(3) . . . . ?
P1 C8 C13 C12 -178.2(3) . . . . ?
P1 C14 C15 C16 -175.6(3) . . . . ?
P1 C14 C19 S1 -7.4(4) . . . . ?
P1 C14 C19 C18 174.4(3) . . . . ?
P1 C21 C22 C23 -179.2(3) . . . . ?
P1 C21 C26 C25 177.8(3) . . . . ?
N1 P1 C8 C9 46.5(4) . . . . ?
N1 P1 C8 C13 -134.8(3) . . . . ?
N1 P1 C14 C15 -119.1(3) . . . . ?
N1 P1 C14 C19 64.3(3) . . . . ?
N1 P1 C21 C22 -155.1(3) . . . . ?
N1 P1 C21 C26 25.2(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C2 C7 N1 177.4(3) . . . . ?
C3 C2 C7 C6 -5.2(5) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 N1 -179.7(4) . . . . ?
C5 C6 C7 C2 3.1(5) . . . . ?
C7 C2 C3 C4 3.9(6) . . . . ?
C8 P1 N1 Pd1 -154.82(17) . . . . ?
C8 P1 N1 C7 31.8(3) . . . . ?
C8 P1 C14 C15 5.1(3) . . . . ?
C8 P1 C14 C19 -171.5(3) . . . . ?
C8 P1 C21 C22 78.9(3) . . . . ?
C8 P1 C21 C26 -100.9(3) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C8 C13 C12 0.6(5) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C13 C8 C9 C10 -1.2(6) . . . . ?
C14 P1 N1 Pd1 -34.4(2) . . . . ?
C14 P1 N1 C7 152.3(3) . . . . ?
C14 P1 C8 C9 -75.3(3) . . . . ?
C14 P1 C8 C13 103.4(3) . . . . ?
C14 P1 C21 C22 -35.6(3) . . . . ?
C14 P1 C21 C26 144.6(3) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C14 C19 S1 176.0(3) . . . . ?
C15 C14 C19 C18 -2.2(5) . . . . ?
C15 C16 C17 C18 -2.7(6) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
C17 C18 C19 S1 -177.2(3) . . . . ?
C17 C18 C19 C14 0.9(5) . . . . ?
C19 C14 C15 C16 1.1(5) . . . . ?
C20 S1 C19 C14 -168.8(3) . . . . ?
C20 S1 C19 C18 9.4(3) . . . . ?
C21 P1 N1 Pd1 82.3(2) . . . . ?
C21 P1 N1 C7 -91.1(3) . . . . ?
C21 P1 C8 C9 171.6(3) . . . . ?
C21 P1 C8 C13 -9.6(3) . . . . ?
C21 P1 C14 C15 119.9(3) . . . . ?
C21 P1 C14 C19 -56.7(3) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C21 C26 C25 -1.9(5) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C21 1.7(6) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pbseph
_database_code_depnum_ccdc_archive 'CCDC 2132458'
loop_
_audit_author_name
_audit_author_address
'Aurora Rodriguez-Alvarez'
;Universidad Autonoma del Estado de Morelos 
Mexico
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H26 Cl N P Pd S Se, Cl3 Pd, C H Cl3'
_chemical_formula_sum            'C32 H27 Cl7 N P Pd2 S Se'
_chemical_formula_weight         1028.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S Se Cl B F P N Pd'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   15.9613(6)
_cell_length_b                   15.9613(6)
_cell_length_c                   25.1755(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5554.5(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      28.1960
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28648
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.104
_diffrn_reflns_theta_min         2.677
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;      
 #__ type_ start__ end____ width___ exp.time_ 1 omega -51.00 78.00 1.0000 13.2250 omega____ theta____ kappa____ phi______ frames - 15.2374 0.0000 -150.0000 129 
 #__ type_ start__ end____ width___ exp.time_ 2 omega -66.00 2.00 1.0000 13.2250 omega____ theta____ kappa____ phi______ frames - -16.0187 -38.0000 150.0000 68 
 #__ type_ start__ end____ width___ exp.time_ 3 omega -33.00 9.00 1.0000 13.2250 omega____ theta____ kappa____ phi______ frames - -16.0187 57.0000 -60.0000 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0229262000
_diffrn_orient_matrix_UB_12      0.0070659000
_diffrn_orient_matrix_UB_13      -0.0251001000
_diffrn_orient_matrix_UB_21      0.0228620000
_diffrn_orient_matrix_UB_22      0.0507818000
_diffrn_orient_matrix_UB_23      0.0035693000
_diffrn_orient_matrix_UB_31      0.0398190000
_diffrn_orient_matrix_UB_32      -0.0001526000
_diffrn_orient_matrix_UB_33      0.0123553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                7587
_reflns_number_total             8831
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 2872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+4.5882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_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. Restrained distances
 C32A-Cl5A = C32A-Cl6A = C32A-Cl7A = C32-Cl5B = C32-Cl6B = C32-Cl7B
 1.75 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl5A \\sim Cl6A \\sim Cl7A \\sim C32A \\sim Cl5B \\sim Cl6B \\sim Cl7B \\sim
C32: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl5B)=Sof(Cl6B)=Sof(Cl7B)=Sof(C32)=Sof(H32)=1-FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=Sof(Cl7A)=Sof(C32A)=Sof(H32A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C32A(H32A), C32(H32)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.89825(4) 0.47085(3) 0.57963(2) 0.02211(11) Uani 1 1 d . . . . .
Se1 Se 0.72897(5) 0.41008(4) 0.56695(3) 0.02642(15) Uani 1 1 d . . . . .
Cl1 Cl 0.86833(14) 0.32177(11) 0.60793(7) 0.0359(4) Uani 1 1 d . . . . .
S1 S 1.06482(12) 0.54905(12) 0.58987(6) 0.0267(3) Uani 1 1 d . . . . .
P1 P 1.00489(11) 0.66685(11) 0.51027(6) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.9158(4) 0.5967(3) 0.5492(2) 0.0223(11) Uani 1 1 d . . . . .
C1 C 1.1042(6) 0.4719(5) 0.6196(3) 0.043(2) Uani 1 1 d . . . . .
H1A H 1.089430 0.465215 0.657682 0.065 Uiso 1 1 calc GR . . . .
H1B H 1.174131 0.500474 0.614580 0.065 Uiso 1 1 calc GR . . . .
H1C H 1.070509 0.408021 0.602755 0.065 Uiso 1 1 calc GR . . . .
C2 C 1.0921(4) 0.5504(4) 0.5216(2) 0.0239(13) Uani 1 1 d . . . . .
C3 C 1.1406(4) 0.5058(5) 0.5017(3) 0.0316(16) Uani 1 1 d . . . . .
H3 H 1.158750 0.470376 0.524760 0.038 Uiso 1 1 calc R . . . .
C4 C 1.1629(5) 0.5128(6) 0.4478(3) 0.0404(19) Uani 1 1 d . . . . .
H4 H 1.195113 0.480850 0.434230 0.048 Uiso 1 1 calc R . . . .
C5 C 1.1393(5) 0.5645(6) 0.4145(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 1.155953 0.568984 0.377978 0.050 Uiso 1 1 calc R . . . .
C6 C 1.0907(5) 0.6113(5) 0.4332(3) 0.0333(17) Uani 1 1 d . . . . .
H6 H 1.075182 0.648042 0.409672 0.040 Uiso 1 1 calc R . . . .
C7 C 1.0652(4) 0.6033(5) 0.4872(2) 0.0227(13) Uani 1 1 d . . . . .
C8 C 1.0953(4) 0.7761(4) 0.5414(2) 0.0215(13) Uani 1 1 d . . . . .
C9 C 1.0885(5) 0.7904(5) 0.5955(3) 0.0268(14) Uani 1 1 d . . . . .
H9 H 1.035149 0.743284 0.615416 0.032 Uiso 1 1 calc R . . . .
C10 C 1.1591(5) 0.8731(5) 0.6200(3) 0.0353(17) Uani 1 1 d . . . . .
H10 H 1.153920 0.883099 0.656807 0.042 Uiso 1 1 calc R . . . .
C11 C 1.2383(5) 0.9421(5) 0.5909(3) 0.0343(16) Uani 1 1 d . . . . .
H11 H 1.286490 0.999177 0.607743 0.041 Uiso 1 1 calc R . . . .
C12 C 1.2463(5) 0.9271(5) 0.5374(3) 0.0315(15) Uani 1 1 d . . . . .
H12 H 1.300523 0.973527 0.517745 0.038 Uiso 1 1 calc R . . . .
C13 C 1.1761(4) 0.8452(5) 0.5128(3) 0.0259(14) Uani 1 1 d . . . . .
H13 H 1.182218 0.835145 0.476186 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8368(5) 0.6143(4) 0.5564(3) 0.0264(14) Uani 1 1 d . . . . .
C15 C 0.8477(5) 0.7073(5) 0.5552(3) 0.0409(19) Uani 1 1 d . . . . .
H15 H 0.910033 0.762376 0.550416 0.049 Uiso 1 1 calc R . . . .
C16 C 0.7670(6) 0.7185(6) 0.5610(4) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.774836 0.781460 0.559573 0.071 Uiso 1 1 calc R . . . .
C17 C 0.6766(6) 0.6402(6) 0.5687(4) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.622071 0.648793 0.572052 0.065 Uiso 1 1 calc R . . . .
C18 C 0.6655(5) 0.5497(5) 0.5714(3) 0.0380(18) Uani 1 1 d . . . . .
H18 H 0.603330 0.495264 0.577707 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7442(5) 0.5374(5) 0.5649(3) 0.0283(15) Uani 1 1 d . . . . .
C20 C 0.7168(4) 0.3837(4) 0.4911(2) 0.0237(13) Uani 1 1 d . . . . .
C21 C 0.7574(5) 0.3317(5) 0.4706(3) 0.0297(16) Uani 1 1 d . . . . .
H21 H 0.791667 0.311446 0.493137 0.036 Uiso 1 1 calc R . . . .
C22 C 0.7479(5) 0.3093(5) 0.4172(3) 0.0359(17) Uani 1 1 d . . . . .
H22 H 0.775434 0.273332 0.402984 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6979(5) 0.3393(5) 0.3843(3) 0.0340(16) Uani 1 1 d . . . . .
H23 H 0.691742 0.324296 0.347458 0.041 Uiso 1 1 calc R . . . .
C24 C 0.6575(5) 0.3908(5) 0.4050(3) 0.0378(18) Uani 1 1 d . . . . .
H24 H 0.623302 0.411171 0.382463 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6663(5) 0.4133(5) 0.4591(3) 0.0322(16) Uani 1 1 d . . . . .
H25 H 0.638100 0.448399 0.473551 0.039 Uiso 1 1 calc R . . . .
C26 C 0.9589(4) 0.6960(5) 0.4522(2) 0.0248(14) Uani 1 1 d . . . . .
C27 C 0.8911(4) 0.6189(5) 0.4227(3) 0.0286(15) Uani 1 1 d . . . . .
H27 H 0.871644 0.554644 0.433366 0.034 Uiso 1 1 calc R . . . .
C28 C 0.8512(5) 0.6347(5) 0.3777(3) 0.0381(18) Uani 1 1 d . . . . .
H28 H 0.805157 0.581559 0.357224 0.046 Uiso 1 1 calc R . . . .
C29 C 0.8789(6) 0.7287(6) 0.3626(3) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.851497 0.740186 0.331912 0.055 Uiso 1 1 calc R . . . .
C30 C 0.9463(5) 0.8051(6) 0.3924(3) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.965174 0.869294 0.381805 0.052 Uiso 1 1 calc R . . . .
C31 C 0.9869(5) 0.7904(5) 0.4372(3) 0.0300(15) Uani 1 1 d . . . . .
H31 H 1.033157 0.843795 0.457499 0.036 Uiso 1 1 calc R . . . .
Pd2 Pd 0.36829(3) 0.37900(3) 0.43227(2) 0.02039(11) Uani 1 1 d . . . . .
Cl2 Cl 0.42014(13) 0.32429(14) 0.36306(6) 0.0351(4) Uani 1 1 d . . . . .
Cl3 Cl 0.31810(13) 0.45492(13) 0.37495(6) 0.0327(4) Uani 1 1 d . . . . .
Cl4 Cl 0.42337(13) 0.31024(14) 0.49436(6) 0.0334(4) Uani 1 1 d . . . . .
Cl5A Cl 0.2103(8) 0.0461(7) 0.4442(2) 0.0432(15) Uani 0.546(6) 1 d D U P A 1
Cl6A Cl 0.1972(4) 0.0969(3) 0.33641(14) 0.0661(18) Uani 0.546(6) 1 d D U P A 1
Cl7A Cl 0.0879(4) 0.1258(5) 0.4176(3) 0.0747(17) Uani 0.546(6) 1 d D U P A 1
C32A C 0.1950(11) 0.1257(13) 0.4030(4) 0.034(3) Uani 0.546(6) 1 d D U P A 1
H32A H 0.250375 0.192406 0.409322 0.041 Uiso 0.546(6) 1 calc R . P A 1
Cl5B Cl 0.2081(10) 0.0421(9) 0.4228(4) 0.071(3) Uani 0.454(6) 1 d D U P A 2
Cl6B Cl 0.0994(4) 0.0749(3) 0.34198(17) 0.0526(17) Uani 0.454(6) 1 d D U P A 2
Cl7B Cl 0.1339(5) 0.1717(4) 0.4408(2) 0.0579(16) Uani 0.454(6) 1 d D U P A 2
C32 C 0.1829(14) 0.1270(15) 0.3939(6) 0.041(5) Uani 0.454(6) 1 d D U P A 2
H32 H 0.244278 0.181961 0.379569 0.050 Uiso 0.454(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Se1 2.3921(9) . ?
Pd1 Cl1 2.2938(16) . ?
Pd1 S1 2.3183(17) . ?
Pd1 N1 2.034(5) . ?
Se1 C19 1.924(7) . ?
Se1 C20 1.945(6) . ?
S1 C1 1.802(7) . ?
S1 C2 1.771(6) . ?
P1 N1 1.627(5) . ?
P1 C7 1.808(6) . ?
P1 C8 1.795(7) . ?
P1 C26 1.797(6) . ?
N1 C14 1.434(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(8) . ?
C2 C7 1.417(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(8) . ?
C8 C9 1.393(9) . ?
C8 C13 1.405(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(9) . ?
C14 C19 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(9) . ?
C20 C21 1.383(9) . ?
C20 C25 1.380(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(9) . ?
C26 C31 1.393(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(9) . ?
C31 H31 0.9500 . ?
Pd2 Cl2 2.2816(16) . ?
Pd2 Cl3 2.2721(17) . ?
Pd2 Cl4 2.3297(15) 4_556 ?
Pd2 Cl4 2.3209(16) . ?
Cl5A C32A 1.749(11) . ?
Cl6A C32A 1.744(10) . ?
Cl7A C32A 1.749(11) . ?
C32A H32A 1.0000 . ?
Cl5B C32 1.751(12) . ?
Cl6B C32 1.751(13) . ?
Cl7B C32 1.754(12) . ?
C32 H32 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
Cl1 Pd1 Se1 90.79(5) . . ?
Cl1 Pd1 S1 96.43(7) . . ?
S1 Pd1 Se1 172.71(5) . . ?
N1 Pd1 Se1 85.40(14) . . ?
N1 Pd1 Cl1 174.79(16) . . ?
N1 Pd1 S1 87.46(15) . . ?
C19 Se1 Pd1 93.1(2) . . ?
C19 Se1 C20 98.6(3) . . ?
C20 Se1 Pd1 100.88(18) . . ?
C1 S1 Pd1 112.1(3) . . ?
C2 S1 Pd1 96.2(2) . . ?
C2 S1 C1 104.1(3) . . ?
N1 P1 C7 109.6(3) . . ?
N1 P1 C8 114.0(3) . . ?
N1 P1 C26 109.8(3) . . ?
C8 P1 C7 106.9(3) . . ?
C8 P1 C26 109.7(3) . . ?
C26 P1 C7 106.6(3) . . ?
P1 N1 Pd1 123.2(3) . . ?
C14 N1 Pd1 116.5(4) . . ?
C14 N1 P1 119.6(4) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 122.9(5) . . ?
C3 C2 C7 120.1(6) . . ?
C7 C2 S1 117.0(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(7) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(7) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 P1 122.9(4) . . ?
C6 C7 P1 118.1(5) . . ?
C6 C7 C2 118.9(5) . . ?
C9 C8 P1 119.7(5) . . ?
C9 C8 C13 119.2(6) . . ?
C13 C8 P1 121.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 N1 123.2(6) . . ?
C19 C14 N1 119.9(6) . . ?
C19 C14 C15 116.9(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(7) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 Se1 117.1(5) . . ?
C18 C19 Se1 120.4(5) . . ?
C18 C19 C14 122.5(6) . . ?
C21 C20 Se1 118.1(5) . . ?
C25 C20 Se1 120.8(5) . . ?
C25 C20 C21 121.1(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 118.9(6) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 P1 116.5(5) . . ?
C27 C26 C31 120.1(6) . . ?
C31 C26 P1 123.3(5) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(7) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(7) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(7) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.8(7) . . ?
C30 C31 H31 120.6 . . ?
Cl2 Pd2 Cl4 175.74(7) . 4_556 ?
Cl2 Pd2 Cl4 92.16(6) . . ?
Cl3 Pd2 Cl2 90.64(6) . . ?
Cl3 Pd2 Cl4 176.27(7) . . ?
Cl3 Pd2 Cl4 92.38(6) . 4_556 ?
Cl4 Pd2 Cl4 84.95(6) . 4_556 ?
Pd2 Cl4 Pd2 94.80(6) . 4_556 ?
Cl5A C32A H32A 108.0 . . ?
Cl6A C32A Cl5A 110.5(7) . . ?
Cl6A C32A Cl7A 110.5(7) . . ?
Cl6A C32A H32A 108.0 . . ?
Cl7A C32A Cl5A 111.6(9) . . ?
Cl7A C32A H32A 108.0 . . ?
Cl5B C32 Cl6B 110.9(10) . . ?
Cl5B C32 Cl7B 110.9(11) . . ?
Cl5B C32 H32 109.0 . . ?
Cl6B C32 Cl7B 107.9(8) . . ?
Cl6B C32 H32 109.0 . . ?
Cl7B C32 H32 109.0 . . ?

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 S1 C2 C3 -119.5(5) . . . . ?
Pd1 S1 C2 C7 62.9(5) . . . . ?
Pd1 N1 C14 C15 157.2(6) . . . . ?
Pd1 N1 C14 C19 -23.1(8) . . . . ?
Se1 C20 C21 C22 178.2(5) . . . . ?
Se1 C20 C25 C24 -178.5(5) . . . . ?
S1 C2 C3 C4 -177.6(5) . . . . ?
S1 C2 C7 P1 -0.4(7) . . . . ?
S1 C2 C7 C6 176.2(5) . . . . ?
P1 N1 C14 C15 -32.5(9) . . . . ?
P1 N1 C14 C19 147.3(5) . . . . ?
P1 C8 C9 C10 178.2(5) . . . . ?
P1 C8 C13 C12 -178.0(5) . . . . ?
P1 C26 C27 C28 179.5(5) . . . . ?
P1 C26 C31 C30 -179.1(5) . . . . ?
N1 P1 C7 C2 -47.1(6) . . . . ?
N1 P1 C7 C6 136.4(5) . . . . ?
N1 P1 C8 C9 4.9(6) . . . . ?
N1 P1 C8 C13 -178.9(5) . . . . ?
N1 P1 C26 C27 -56.4(6) . . . . ?
N1 P1 C26 C31 122.2(5) . . . . ?
N1 C14 C15 C16 178.1(7) . . . . ?
N1 C14 C19 Se1 0.5(8) . . . . ?
N1 C14 C19 C18 -179.1(6) . . . . ?
C1 S1 C2 C3 -4.8(6) . . . . ?
C1 S1 C2 C7 177.5(5) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C2 C7 P1 -178.1(5) . . . . ?
C3 C2 C7 C6 -1.6(9) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C4 C5 C6 C7 -0.8(10) . . . . ?
C5 C6 C7 P1 178.7(5) . . . . ?
C5 C6 C7 C2 2.0(10) . . . . ?
C7 P1 N1 Pd1 13.0(4) . . . . ?
C7 P1 N1 C14 -156.6(5) . . . . ?
C7 P1 C8 C9 -116.4(5) . . . . ?
C7 P1 C8 C13 59.9(6) . . . . ?
C7 P1 C26 C27 62.2(5) . . . . ?
C7 P1 C26 C31 -119.2(6) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
C8 P1 N1 Pd1 -106.7(4) . . . . ?
C8 P1 N1 C14 83.7(5) . . . . ?
C8 P1 C7 C2 76.9(6) . . . . ?
C8 P1 C7 C6 -99.7(6) . . . . ?
C8 P1 C26 C27 177.5(5) . . . . ?
C8 P1 C26 C31 -3.8(6) . . . . ?
C8 C9 C10 C11 -0.8(10) . . . . ?
C9 C8 C13 C12 -1.7(9) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C11 C12 C13 C8 0.3(10) . . . . ?
C13 C8 C9 C10 1.9(9) . . . . ?
C14 C15 C16 C17 0.9(14) . . . . ?
C15 C14 C19 Se1 -179.8(5) . . . . ?
C15 C14 C19 C18 0.7(11) . . . . ?
C15 C16 C17 C18 0.9(15) . . . . ?
C16 C17 C18 C19 -1.8(14) . . . . ?
C17 C18 C19 Se1 -178.5(6) . . . . ?
C17 C18 C19 C14 1.0(12) . . . . ?
C19 C14 C15 C16 -1.6(12) . . . . ?
C20 C21 C22 C23 0.2(10) . . . . ?
C21 C20 C25 C24 -0.7(10) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C22 C23 C24 C25 0.1(11) . . . . ?
C23 C24 C25 C20 0.5(10) . . . . ?
C25 C20 C21 C22 0.4(10) . . . . ?
C26 P1 N1 Pd1 129.8(3) . . . . ?
C26 P1 N1 C14 -39.9(6) . . . . ?
C26 P1 C7 C2 -165.8(5) . . . . ?
C26 P1 C7 C6 17.6(6) . . . . ?
C26 P1 C8 C9 128.4(5) . . . . ?
C26 P1 C8 C13 -55.3(6) . . . . ?
C26 C27 C28 C29 -0.8(11) . . . . ?
C27 C26 C31 C30 -0.5(10) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C28 C29 C30 C31 -0.3(12) . . . . ?
C29 C30 C31 C26 0.2(11) . . . . ?
C31 C26 C27 C28 0.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_pdbf4-sph
_database_code_depnum_ccdc_archive 'CCDC 2132185'
loop_
_audit_author_name
_audit_author_address
'Aurora Rodriguez-Alvarez'
;Universidad Autonoma del Estado de Morelos 
Mexico
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H26 Cl N P Pd S2, C H2 Cl2, B F4'
_chemical_formula_sum            'C32 H30 B Cl3 F4 N O P Pd S2'
_chemical_formula_weight         839.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P S Pd Cl F B'
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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      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                   22.5136(7)
_cell_length_b                   15.1765(5)
_cell_length_c                   19.8095(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.705(3)
_cell_angle_gamma                90
_cell_volume                     6760.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13590
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      28.7650
_cell_measurement_theta_min      3.1500
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29675
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.157
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 4.00 82.00 1.0000 11.3300 omega____ theta____ kappa____ phi______ frames - 15.2374 57.0000 0.0000 78 #__ type_ start__ end____ width___ exp.time_ 2 omega -10.00 82.00 1.0000 11.3300 omega____ theta____ kappa____ phi______ frames - 15.2374 77.0000 90.0000 92 #__ type_ start__ end____ width___ exp.time_ 3 omega -35.00 50.00 1.0000 11.3300 omega____ theta____ kappa____ phi______ frames - -16.1749 19.0000 -90.0000 85 #__ type_ start__ end____ width___ exp.time_ 4 omega -14.00 52.00 1.0000 11.3300 omega____ theta____ kappa____ phi______ frames - 15.2374 -99.0000 -180.0000 66 #__ type_ start__ end____ width___ exp.time_ 5 omega -52.00 2.00 1.0000 11.3300 omega____ theta____ kappa____ phi______ frames - 15.2374 -57.0000 -60.0000 54 #__ type_ start__ end____ width___ exp.time_ 6 omega -74.00 -39.00 1.0000 11.3300 omega____ theta____ kappa____ phi______ frames - -16.1749 132.0000 161.0000 35'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0187337000
_diffrn_orient_matrix_UB_12      -0.0059899000
_diffrn_orient_matrix_UB_13      0.0274036000
_diffrn_orient_matrix_UB_21      0.0253425000
_diffrn_orient_matrix_UB_22      -0.0032375000
_diffrn_orient_matrix_UB_23      0.0225444000
_diffrn_orient_matrix_UB_31      -0.0006769000
_diffrn_orient_matrix_UB_32      0.0462573000
_diffrn_orient_matrix_UB_33      0.0051403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6926
_reflns_number_total             8127
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.883
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+15.7707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          SQUEEZE
_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.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.34747(2) 0.14860(2) 0.21299(2) 0.01290(6) Uani 1 1 d . . . . .
Cl1 Cl 0.31227(3) 0.04732(4) 0.13515(3) 0.02082(14) Uani 1 1 d . . . . .
S1 S 0.30696(3) 0.26902(4) 0.15752(3) 0.01609(13) Uani 1 1 d . . . . .
S2 S 0.39761(3) 0.04289(4) 0.27674(3) 0.01595(13) Uani 1 1 d . . . . .
P1 P 0.34255(3) 0.31875(4) 0.31141(3) 0.01295(13) Uani 1 1 d . . . . .
N1 N 0.37880(9) 0.23245(13) 0.28703(10) 0.0135(4) Uani 1 1 d . . . . .
C1 C 0.26884(13) 0.23961(19) 0.07936(13) 0.0235(6) Uani 1 1 d . . . . .
H1A H 0.297849 0.221399 0.046738 0.035 Uiso 1 1 calc GR . . . .
H1B H 0.246368 0.290500 0.061532 0.035 Uiso 1 1 calc GR . . . .
H1C H 0.241447 0.190834 0.087052 0.035 Uiso 1 1 calc GR . . . .
C2 C 0.24900(11) 0.29100(16) 0.21322(13) 0.0158(5) Uani 1 1 d . . . . .
C3 C 0.18966(12) 0.29268(17) 0.19122(14) 0.0201(6) Uani 1 1 d . . . . .
H3 H 0.178513 0.279217 0.145527 0.024 Uiso 1 1 calc R . . . .
C4 C 0.14647(12) 0.31423(17) 0.23652(15) 0.0218(6) Uani 1 1 d . . . . .
H4 H 0.105738 0.314821 0.221603 0.026 Uiso 1 1 calc R . . . .
C5 C 0.16227(12) 0.33481(17) 0.30306(16) 0.0228(6) Uani 1 1 d . . . . .
H5 H 0.132517 0.350117 0.333424 0.027 Uiso 1 1 calc R . . . .
C6 C 0.22161(12) 0.33305(16) 0.32533(14) 0.0186(5) Uani 1 1 d . . . . .
H6 H 0.232258 0.347258 0.371013 0.022 Uiso 1 1 calc R . . . .
C7 C 0.26597(11) 0.31057(16) 0.28121(13) 0.0148(5) Uani 1 1 d . . . . .
C8 C 0.36932(11) 0.41952(16) 0.27627(13) 0.0165(5) Uani 1 1 d . . . . .
C9 C 0.41516(12) 0.41652(18) 0.23148(14) 0.0227(6) Uani 1 1 d . . . . .
H9 H 0.433824 0.362040 0.222065 0.027 Uiso 1 1 calc R . . . .
C10 C 0.43353(14) 0.4936(2) 0.20055(17) 0.0324(7) Uani 1 1 d . . . . .
H10 H 0.464194 0.491870 0.169238 0.039 Uiso 1 1 calc R . . . .
C11 C 0.40672(16) 0.5726(2) 0.21585(19) 0.0391(8) Uani 1 1 d . . . . .
H11 H 0.419916 0.625470 0.195750 0.047 Uiso 1 1 calc R . . . .
C12 C 0.36101(16) 0.5757(2) 0.25992(18) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.342743 0.630484 0.269435 0.043 Uiso 1 1 calc R . . . .
C13 C 0.34180(14) 0.49965(18) 0.29018(15) 0.0254(6) Uani 1 1 d . . . . .
H13 H 0.310150 0.501704 0.320203 0.030 Uiso 1 1 calc R . . . .
C14 C 0.43300(11) 0.20658(17) 0.32045(12) 0.0148(5) Uani 1 1 d . . . . .
C15 C 0.47230(12) 0.26482(18) 0.35414(13) 0.0179(5) Uani 1 1 d . . . . .
H15 H 0.463544 0.326040 0.354977 0.021 Uiso 1 1 calc R . . . .
C16 C 0.52424(12) 0.23319(19) 0.38644(14) 0.0227(6) Uani 1 1 d . . . . .
H16 H 0.550180 0.273202 0.410042 0.027 Uiso 1 1 calc R . . . .
C17 C 0.53889(12) 0.14465(19) 0.38491(14) 0.0236(6) Uani 1 1 d . . . . .
H17 H 0.574522 0.124017 0.407174 0.028 Uiso 1 1 calc R . . . .
C18 C 0.50082(12) 0.08636(19) 0.35039(14) 0.0206(6) Uani 1 1 d . . . . .
H18 H 0.510666 0.025597 0.348149 0.025 Uiso 1 1 calc R . . . .
C19 C 0.44829(11) 0.11715(17) 0.31915(13) 0.0153(5) Uani 1 1 d . . . . .
C20 C 0.34780(12) 0.01753(16) 0.34258(13) 0.0163(5) Uani 1 1 d . . . . .
C21 C 0.37104(14) -0.00703(19) 0.40605(14) 0.0251(6) Uani 1 1 d . . . . .
H21 H 0.412839 -0.009409 0.415025 0.030 Uiso 1 1 calc R . . . .
C22 C 0.33225(15) -0.0281(2) 0.45627(15) 0.0297(7) Uani 1 1 d . . . . .
H22 H 0.347670 -0.044487 0.499939 0.036 Uiso 1 1 calc R . . . .
C23 C 0.27125(14) -0.02532(19) 0.44301(15) 0.0274(7) Uani 1 1 d . . . . .
H23 H 0.244942 -0.038336 0.477768 0.033 Uiso 1 1 calc R . . . .
C24 C 0.24880(13) -0.00343(18) 0.37871(15) 0.0253(6) Uani 1 1 d . . . . .
H24 H 0.207060 -0.003816 0.369078 0.030 Uiso 1 1 calc R . . . .
C25 C 0.28694(13) 0.01903(17) 0.32841(14) 0.0220(6) Uani 1 1 d . . . . .
H25 H 0.271478 0.035262 0.284715 0.026 Uiso 1 1 calc R . . . .
C26 C 0.34389(12) 0.32202(17) 0.40226(13) 0.0164(5) Uani 1 1 d . . . . .
C27 C 0.36007(14) 0.39664(18) 0.43977(14) 0.0247(6) Uani 1 1 d . . . . .
H27 H 0.370823 0.449382 0.417584 0.030 Uiso 1 1 calc R . . . .
C28 C 0.36033(16) 0.3933(2) 0.51011(15) 0.0319(7) Uani 1 1 d . . . . .
H28 H 0.371243 0.443853 0.536103 0.038 Uiso 1 1 calc R . . . .
C29 C 0.34466(15) 0.3161(2) 0.54200(15) 0.0300(7) Uani 1 1 d . . . . .
H29 H 0.344409 0.314249 0.589922 0.036 Uiso 1 1 calc R . . . .
C30 C 0.32936(13) 0.24163(19) 0.50482(14) 0.0236(6) Uani 1 1 d . . . . .
H30 H 0.319290 0.188750 0.527260 0.028 Uiso 1 1 calc R . . . .
C31 C 0.32871(12) 0.24414(18) 0.43455(14) 0.0195(5) Uani 1 1 d . . . . .
H31 H 0.318012 0.193250 0.408830 0.023 Uiso 1 1 calc R . . . .
Cl2 Cl 0.49274(4) 0.21880(9) 0.65167(5) 0.0599(3) Uani 1 1 d . . . . .
Cl3 Cl 0.45604(4) 0.10173(5) 0.54133(5) 0.0413(2) Uani 1 1 d . . . . .
C32 C 0.49141(15) 0.2016(2) 0.56326(18) 0.0370(8) Uani 1 1 d . . . . .
H32A H 0.470076 0.250884 0.540075 0.044 Uiso 1 1 calc R . . . .
H32B H 0.532631 0.200698 0.547949 0.044 Uiso 1 1 calc R . . . .
F1 F 0.36667(10) 0.62134(13) 0.53770(11) 0.0469(5) Uani 1 1 d . . . . .
F2 F 0.44184(9) 0.62461(15) 0.46643(14) 0.0585(6) Uani 1 1 d . . . . .
F3 F 0.37714(8) 0.74070(11) 0.47046(10) 0.0333(4) Uani 1 1 d . . . . .
F4 F 0.34657(11) 0.60974(14) 0.42575(12) 0.0613(7) Uani 1 1 d . . . . .
B1 B 0.38269(15) 0.6492(2) 0.47530(19) 0.0261(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 Cl1 2.2919(6) . ?
Pd1 S1 2.2989(6) . ?
Pd1 S2 2.3040(6) . ?
Pd1 N1 2.042(2) . ?
S1 C1 1.791(3) . ?
S1 C2 1.780(3) . ?
S2 C19 1.785(3) . ?
S2 C20 1.801(3) . ?
P1 N1 1.629(2) . ?
P1 C7 1.802(3) . ?
P1 C8 1.796(3) . ?
P1 C26 1.799(3) . ?
N1 C14 1.416(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.414(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.400(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.398(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.382(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.380(4) . ?
C14 C15 1.398(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.389(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.386(4) . ?
C21 C22 1.392(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.388(4) . ?
C24 C25 1.388(4) . ?
C26 C27 1.393(4) . ?
C26 C31 1.394(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.384(4) . ?
C30 C31 1.392(4) . ?
Cl2 C32 1.770(4) . ?
Cl3 C32 1.757(3) . ?
F1 B1 1.371(4) . ?
F2 B1 1.402(4) . ?
F3 B1 1.398(4) . ?
F4 B1 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 S1 95.44(2) . . ?
Cl1 Pd1 S2 92.68(2) . . ?
S1 Pd1 S2 171.35(2) . . ?
N1 Pd1 Cl1 176.23(6) . . ?
N1 Pd1 S1 87.92(6) . . ?
N1 Pd1 S2 84.06(6) . . ?
C1 S1 Pd1 112.22(10) . . ?
C2 S1 Pd1 97.97(8) . . ?
C2 S1 C1 104.32(13) . . ?
C19 S2 Pd1 95.98(8) . . ?
C19 S2 C20 101.54(12) . . ?
C20 S2 Pd1 103.89(9) . . ?
N1 P1 C7 109.34(11) . . ?
N1 P1 C8 112.82(12) . . ?
N1 P1 C26 109.50(11) . . ?
C8 P1 C7 105.26(12) . . ?
C8 P1 C26 111.97(12) . . ?
C26 P1 C7 107.73(12) . . ?
P1 N1 Pd1 123.59(12) . . ?
C14 N1 Pd1 115.09(15) . . ?
C14 N1 P1 121.14(17) . . ?
C3 C2 S1 122.2(2) . . ?
C3 C2 C7 120.6(2) . . ?
C7 C2 S1 117.19(19) . . ?
C2 C3 C4 119.6(3) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C7 120.7(3) . . ?
C2 C7 P1 122.8(2) . . ?
C6 C7 P1 118.4(2) . . ?
C6 C7 C2 118.5(2) . . ?
C9 C8 P1 119.4(2) . . ?
C9 C8 C13 120.2(3) . . ?
C13 C8 P1 120.3(2) . . ?
C10 C9 C8 119.8(3) . . ?
C11 C10 C9 119.4(3) . . ?
C12 C11 C10 121.0(3) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C8 119.4(3) . . ?
C15 C14 N1 124.1(2) . . ?
C15 C14 C19 118.1(2) . . ?
C19 C14 N1 117.8(2) . . ?
C16 C15 C14 120.0(2) . . ?
C17 C16 C15 121.4(3) . . ?
C16 C17 C18 119.1(2) . . ?
C17 C18 C19 119.8(3) . . ?
C14 C19 S2 117.91(19) . . ?
C18 C19 S2 120.6(2) . . ?
C18 C19 C14 121.5(2) . . ?
C21 C20 S2 119.5(2) . . ?
C25 C20 S2 119.5(2) . . ?
C25 C20 C21 120.9(3) . . ?
C20 C21 C22 119.1(3) . . ?
C23 C22 C21 120.5(3) . . ?
C22 C23 C24 119.7(3) . . ?
C25 C24 C23 120.4(3) . . ?
C20 C25 C24 119.3(3) . . ?
C27 C26 P1 123.2(2) . . ?
C27 C26 C31 120.5(2) . . ?
C31 C26 P1 116.3(2) . . ?
C26 C27 C28 119.5(3) . . ?
C29 C28 C27 119.9(3) . . ?
C30 C29 C28 120.7(3) . . ?
C29 C30 C31 120.0(3) . . ?
C30 C31 C26 119.4(3) . . ?
Cl3 C32 Cl2 110.99(19) . . ?
F1 B1 F2 108.9(3) . . ?
F1 B1 F3 110.0(3) . . ?
F1 B1 F4 109.6(3) . . ?
F3 B1 F2 109.8(3) . . ?
F4 B1 F2 109.1(3) . . ?
F4 B1 F3 109.5(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'

