# 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 2023

####################################################################### 
# 
# 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_ib26
_database_code_depnum_ccdc_archive 'CCDC 2288916'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H14 N2 O'
_chemical_formula_weight         286.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.221(5)
_cell_length_b                   14.527(6)
_cell_length_c                   7.465(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.802(12)
_cell_angle_gamma                90
_cell_volume                     1416.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    380
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      18.55

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            11261
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         25.642
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2676
_reflns_number_gt                1188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2676
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.60533(17) 0.88451(14) 0.3345(3) 0.0440(6) Uani 1 1 d . . . . .
N1 N 0.6381(2) 0.67952(17) 0.3162(3) 0.0348(7) Uani 1 1 d . . . . .
N2 N 0.7184(2) 0.73128(17) 0.2884(3) 0.0358(7) Uani 1 1 d . . . . .
H2 H 0.712246 0.791564 0.282219 0.043 Uiso 1 1 calc R U . . .
C1 C 0.5403(2) 0.8251(2) 0.3562(4) 0.0356(8) Uani 1 1 d . . . . .
C2 C 0.5558(2) 0.7235(2) 0.3454(4) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.4624(2) 0.6785(2) 0.3833(4) 0.0312(7) Uani 1 1 d . . . . .
C4 C 0.3949(2) 0.7496(2) 0.4179(4) 0.0327(8) Uani 1 1 d . . . . .
C5 C 0.4366(2) 0.8384(2) 0.4021(4) 0.0370(8) Uani 1 1 d . . . . .
C6 C 0.3796(3) 0.9148(2) 0.4321(4) 0.0447(9) Uani 1 1 d . . . . .
H6 H 0.405693 0.975185 0.421364 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2814(3) 0.9007(3) 0.4791(4) 0.0496(10) Uani 1 1 d . . . . .
H7 H 0.241524 0.952766 0.500807 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2410(3) 0.8137(3) 0.4948(4) 0.0467(9) Uani 1 1 d . . . . .
H8 H 0.174597 0.807307 0.527230 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2973(2) 0.7343(2) 0.4633(4) 0.0387(8) Uani 1 1 d . . . . .
C10 C 0.2679(3) 0.6402(3) 0.4739(4) 0.0466(9) Uani 1 1 d . . . . .
H10 H 0.203296 0.625288 0.507033 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3324(3) 0.5712(2) 0.4365(4) 0.0476(9) Uani 1 1 d . . . . .
H11 H 0.310742 0.509162 0.443428 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4299(3) 0.5889(2) 0.3879(4) 0.0417(8) Uani 1 1 d . . . . .
H12 H 0.471965 0.539808 0.359120 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8120(2) 0.6899(2) 0.2691(4) 0.0333(8) Uani 1 1 d . . . . .
C14 C 0.8216(3) 0.5943(2) 0.2697(4) 0.0423(9) Uani 1 1 d . . . . .
H14 H 0.764197 0.556377 0.280230 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9151(3) 0.5551(3) 0.2549(4) 0.0525(10) Uani 1 1 d . . . . .
H15 H 0.922010 0.490022 0.255604 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9986(3) 0.6098(3) 0.2391(4) 0.0516(10) Uani 1 1 d . . . . .
H16 H 1.062865 0.582771 0.229100 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9876(3) 0.7046(3) 0.2378(4) 0.0489(10) Uani 1 1 d . . . . .
H17 H 1.045195 0.741922 0.226098 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8953(3) 0.7467(2) 0.2532(4) 0.0387(9) Uani 1 1 d . . . . .
C19 C 0.8831(3) 0.8503(2) 0.2529(5) 0.0551(10) Uani 1 1 d . . . . .
H19A H 0.947287 0.879385 0.232843 0.083 Uiso 1 1 calc R U . . .
H19B H 0.865843 0.870372 0.369934 0.083 Uiso 1 1 calc R U . . .
H19C H 0.828130 0.868342 0.155781 0.083 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.247(4) . ?
N1 N2 1.343(3) . ?
N1 C2 1.309(4) . ?
N2 H2 0.8800 . ?
N2 C13 1.403(4) . ?
C1 C2 1.493(4) . ?
C1 C5 1.476(4) . ?
C2 C3 1.462(4) . ?
C3 C4 1.414(4) . ?
C3 C12 1.373(4) . ?
C4 C5 1.415(4) . ?
C4 C9 1.401(4) . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(4) . ?
C9 C10 1.426(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 C19 1.514(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C2 N1 N2 116.7(3) . . ?
N1 N2 H2 119.8 . . ?
N1 N2 C13 120.4(3) . . ?
C13 N2 H2 119.8 . . ?
O1 C1 C2 125.0(3) . . ?
O1 C1 C5 128.5(3) . . ?
C5 C1 C2 106.4(3) . . ?
N1 C2 C1 128.1(3) . . ?
N1 C2 C3 124.2(3) . . ?
C3 C2 C1 107.7(3) . . ?
C4 C3 C2 106.5(3) . . ?
C12 C3 C2 134.9(3) . . ?
C12 C3 C4 118.6(3) . . ?
C3 C4 C5 112.7(3) . . ?
C9 C4 C3 123.9(3) . . ?
C9 C4 C5 123.3(3) . . ?
C4 C5 C1 106.6(3) . . ?
C6 C5 C1 133.9(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(3) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 116.1(3) . . ?
C4 C9 C10 115.8(3) . . ?
C8 C9 C10 128.2(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C3 C12 C11 118.7(3) . . ?
C3 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 N2 120.5(3) . . ?
C14 C13 C18 121.1(3) . . ?
C18 C13 N2 118.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C19 120.2(3) . . ?
C17 C18 C13 117.5(3) . . ?
C17 C18 C19 122.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_nk33r
_database_code_depnum_ccdc_archive 'CCDC 2288917'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H51 Cl2 F3 N4 O5 Pd S'
_chemical_formula_weight         1102.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.6474(4)
_cell_length_b                   15.4728(9)
_cell_length_c                   15.7629(8)
_cell_angle_alpha                65.908(5)
_cell_angle_beta                 77.154(4)
_cell_angle_gamma                82.585(4)
_cell_volume                     2526.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    10223
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      28.18

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.578
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            19605
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         28.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10860
_reflns_number_gt                9264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+1.0547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10860
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.27898(2) 0.29488(2) 0.68325(2) 0.02257(7) Uani 1 1 d . . . . .
N11 N 0.28277(17) 0.25175(15) 0.82317(14) 0.0236(4) Uani 1 1 d . . . . .
N12 N 0.44564(17) 0.23087(15) 0.68348(15) 0.0234(4) Uani 1 1 d . . . . .
C101 C 0.3770(2) 0.20128(18) 0.84621(18) 0.0239(5) Uani 1 1 d . . . . .
C102 C 0.4694(2) 0.19281(18) 0.76734(18) 0.0244(5) Uani 1 1 d . . . . .
C103 C 0.5760(2) 0.14981(19) 0.80660(19) 0.0270(5) Uani 1 1 d . . . . .
C104 C 0.5433(2) 0.13079(19) 0.90422(19) 0.0283(6) Uani 1 1 d . . . . .
C105 C 0.4252(2) 0.15925(18) 0.93309(19) 0.0271(5) Uani 1 1 d . . . . .
C106 C 0.3826(2) 0.1453(2) 1.02600(19) 0.0323(6) Uani 1 1 d . . . . .
H106 H 0.303918 0.164301 1.045985 0.039 Uiso 1 1 calc R U . . .
C107 C 0.4599(3) 0.1017(2) 1.0911(2) 0.0364(7) Uani 1 1 d . . . . .
H107 H 0.431447 0.090193 1.155941 0.044 Uiso 1 1 calc R U . . .
C108 C 0.5746(3) 0.0755(2) 1.0635(2) 0.0372(7) Uani 1 1 d . . . . .
H108 H 0.623660 0.047178 1.109332 0.045 Uiso 1 1 calc R U . . .
C109 C 0.6211(2) 0.0899(2) 0.9681(2) 0.0323(6) Uani 1 1 d . . . . .
C110 C 0.7378(2) 0.0682(2) 0.9282(2) 0.0375(7) Uani 1 1 d . . . . .
H110 H 0.794744 0.040895 0.967748 0.045 Uiso 1 1 calc R U . . .
C111 C 0.7689(2) 0.0861(2) 0.8340(2) 0.0353(6) Uani 1 1 d . . . . .
H111 H 0.847260 0.069770 0.810168 0.042 Uiso 1 1 calc R U . . .
C112 C 0.6899(2) 0.1279(2) 0.7700(2) 0.0321(6) Uani 1 1 d . . . . .
H112 H 0.714272 0.140441 0.704562 0.038 Uiso 1 1 calc R U . . .
C113 C 0.2008(2) 0.28041(18) 0.89098(17) 0.0244(5) Uani 1 1 d . . . . .
C114 C 0.0965(2) 0.23289(19) 0.93681(19) 0.0288(6) Uani 1 1 d . . . . .
C115 C 0.0221(2) 0.2600(2) 1.0042(2) 0.0326(6) Uani 1 1 d . . . . .
H115 H -0.048121 0.227173 1.037532 0.039 Uiso 1 1 calc R U . . .
C116 C 0.0477(2) 0.3344(2) 1.0244(2) 0.0326(6) Uani 1 1 d . . . . .
C117 C 0.1494(3) 0.3831(2) 0.9733(2) 0.0336(6) Uani 1 1 d . . . . .
H117 H 0.165942 0.435578 0.984674 0.040 Uiso 1 1 calc R U . . .
C118 C 0.2274(2) 0.35773(19) 0.9061(2) 0.0300(6) Uani 1 1 d . . . . .
C119 C 0.3369(3) 0.4124(2) 0.8501(2) 0.0428(7) Uani 1 1 d . . . . .
H11A H 0.343891 0.425085 0.782990 0.064 Uiso 1 1 calc R U . . .
H11B H 0.406441 0.374982 0.873009 0.064 Uiso 1 1 calc R U . . .
H11C H 0.331197 0.472523 0.857993 0.064 Uiso 1 1 calc R U . . .
C120 C 0.0673(3) 0.1536(2) 0.9141(2) 0.0425(7) Uani 1 1 d . . . . .
H12A H 0.049807 0.179504 0.850080 0.064 Uiso 1 1 calc R U . . .
H12B H -0.001624 0.121664 0.959698 0.064 Uiso 1 1 calc R U . . .
H12C H 0.134613 0.107971 0.917752 0.064 Uiso 1 1 calc R U . . .
C121 C -0.0327(3) 0.3608(2) 1.1007(2) 0.0452(8) Uani 1 1 d . . . . .
H12D H -0.018336 0.425624 1.090736 0.068 Uiso 1 1 calc R U . . .
H12E H -0.016761 0.316952 1.162880 0.068 Uiso 1 1 calc R U . . .
H12F H -0.115015 0.357009 1.097953 0.068 Uiso 1 1 calc R U . . .
C122 C 0.5369(2) 0.24425(18) 0.60175(17) 0.0239(5) Uani 1 1 d . . . . .
C123 C 0.5744(2) 0.17153(19) 0.56951(19) 0.0263(5) Uani 1 1 d . . . . .
C124 C 0.6541(2) 0.1943(2) 0.4843(2) 0.0297(6) Uani 1 1 d . . . . .
H124 H 0.681126 0.146191 0.460808 0.036 Uiso 1 1 calc R U . . .
C125 C 0.6959(2) 0.2851(2) 0.43214(19) 0.0311(6) Uani 1 1 d . . . . .
C126 C 0.6603(2) 0.3539(2) 0.46932(19) 0.0287(6) Uani 1 1 d . . . . .
H126 H 0.690558 0.415350 0.435645 0.034 Uiso 1 1 calc R U . . .
C127 C 0.5814(2) 0.33480(19) 0.55467(18) 0.0253(5) Uani 1 1 d . . . . .
C128 C 0.5484(2) 0.4080(2) 0.5971(2) 0.0337(6) Uani 1 1 d . . . . .
H12G H 0.590177 0.465940 0.555781 0.051 Uiso 1 1 calc R U . . .
H12H H 0.570448 0.383435 0.659528 0.051 Uiso 1 1 calc R U . . .
H12I H 0.463215 0.422092 0.603605 0.051 Uiso 1 1 calc R U . . .
C129 C 0.7774(3) 0.3082(3) 0.3379(2) 0.0450(8) Uani 1 1 d . . . . .
H12J H 0.794122 0.375684 0.310135 0.068 Uiso 1 1 calc R U . . .
H12K H 0.739859 0.293948 0.295512 0.068 Uiso 1 1 calc R U . . .
H12L H 0.851163 0.270162 0.346511 0.068 Uiso 1 1 calc R U . . .
C130 C 0.5341(2) 0.0723(2) 0.6251(2) 0.0334(6) Uani 1 1 d . . . . .
H13A H 0.530834 0.042456 0.581505 0.050 Uiso 1 1 calc R U . . .
H13B H 0.455606 0.073752 0.663266 0.050 Uiso 1 1 calc R U . . .
H13C H 0.589638 0.035710 0.666733 0.050 Uiso 1 1 calc R U . . .
O21 O 0.12910(15) 0.36742(13) 0.70585(13) 0.0286(4) Uani 1 1 d . . . . .
N21 N 0.22807(17) 0.42395(15) 0.49633(15) 0.0252(5) Uani 1 1 d . . . . .
N22 N 0.27909(17) 0.34377(15) 0.54373(15) 0.0236(4) Uani 1 1 d . . . . .
C201 C 0.1100(2) 0.44517(18) 0.63925(18) 0.0245(5) Uani 1 1 d . . . . .
C202 C 0.1597(2) 0.47449(18) 0.54007(18) 0.0247(5) Uani 1 1 d . . . . .
C203 C 0.1091(2) 0.56935(18) 0.49033(19) 0.0269(5) Uani 1 1 d . . . . .
C204 C 0.0336(2) 0.59450(19) 0.5605(2) 0.0296(6) Uani 1 1 d . . . . .
C205 C 0.0283(2) 0.5218(2) 0.6513(2) 0.0289(6) Uani 1 1 d . . . . .
C206 C -0.0409(2) 0.5343(2) 0.7286(2) 0.0345(6) Uani 1 1 d . . . . .
H206 H -0.044868 0.486222 0.790466 0.041 Uiso 1 1 calc R U . . .
C207 C -0.1060(2) 0.6216(2) 0.7127(2) 0.0404(7) Uani 1 1 d . . . . .
H207 H -0.155243 0.631358 0.765123 0.049 Uiso 1 1 calc R U . . .
C208 C -0.1004(3) 0.6926(2) 0.6241(2) 0.0409(7) Uani 1 1 d . . . . .
H208 H -0.145230 0.750153 0.616699 0.049 Uiso 1 1 calc R U . . .
C209 C -0.0289(2) 0.6815(2) 0.5436(2) 0.0340(6) Uani 1 1 d . . . . .
C210 C -0.0131(3) 0.7468(2) 0.4472(2) 0.0403(7) Uani 1 1 d . . . . .
H210 H -0.051728 0.807776 0.430673 0.048 Uiso 1 1 calc R U . . .
C211 C 0.0581(3) 0.7215(2) 0.3781(2) 0.0396(7) Uani 1 1 d . . . . .
H211 H 0.065433 0.765219 0.314105 0.048 Uiso 1 1 calc R U . . .
C212 C 0.1212(2) 0.6325(2) 0.3987(2) 0.0339(6) Uani 1 1 d . . . . .
H212 H 0.170807 0.617437 0.349489 0.041 Uiso 1 1 calc R U . . .
C213 C 0.3319(2) 0.29252(19) 0.48570(18) 0.0263(5) Uani 1 1 d . . . . .
C214 C 0.3154(2) 0.1962(2) 0.5203(2) 0.0298(6) Uani 1 1 d . . . . .
H214 H 0.274821 0.163739 0.583064 0.036 Uiso 1 1 calc R U . . .
C215 C 0.3590(3) 0.1477(2) 0.4616(2) 0.0376(7) Uani 1 1 d . . . . .
H215 H 0.345735 0.082098 0.483889 0.045 Uiso 1 1 calc R U . . .
C216 C 0.4208(3) 0.1935(2) 0.3720(2) 0.0417(7) Uani 1 1 d . . . . .
H216 H 0.450600 0.159618 0.332709 0.050 Uiso 1 1 calc R U . . .
C217 C 0.4397(3) 0.2888(2) 0.3389(2) 0.0408(7) Uani 1 1 d . . . . .
H217 H 0.484049 0.319907 0.277258 0.049 Uiso 1 1 calc R U . . .
C218 C 0.3950(2) 0.3396(2) 0.3944(2) 0.0334(6) Uani 1 1 d . . . . .
H218 H 0.406802 0.405575 0.370789 0.040 Uiso 1 1 calc R U . . .
O11 O 0.25842(18) 0.06484(15) 0.76262(15) 0.0398(5) Uani 1 1 d . . . . .
O12 O 0.1395(2) -0.05634(17) 0.88811(16) 0.0524(6) Uani 1 1 d . . . . .
O13 O 0.0657(2) 0.04216(19) 0.7450(2) 0.0606(7) Uani 1 1 d . . . . .
S1 S 0.16470(6) 0.00195(5) 0.78948(5) 0.02975(15) Uani 1 1 d . . . . .
C1 C 0.2280(3) -0.0831(2) 0.7377(2) 0.0448(8) Uani 1 1 d . . . . .
F11 F 0.3273(2) -0.12448(19) 0.7668(2) 0.0861(8) Uani 1 1 d . . . . .
F12 F 0.1539(2) -0.15054(15) 0.75960(17) 0.0675(6) Uani 1 1 d . . . . .
F13 F 0.2543(3) -0.04352(17) 0.64463(16) 0.0801(8) Uani 1 1 d . . . . .
O1A O 0.5808(3) 0.3545(2) 0.9762(2) 0.0763(9) Uani 1 1 d . . . . .
C1A C 0.7037(4) 0.3283(4) 0.9575(4) 0.0791(13) Uani 1 1 d . . . . .
H1AA H 0.719002 0.261325 0.998515 0.095 Uiso 1 1 calc R U . . .
H1AB H 0.751842 0.368748 0.969756 0.095 Uiso 1 1 calc R U . . .
C2A C 0.7333(5) 0.3420(4) 0.8563(3) 0.0844(15) Uani 1 1 d . . . . .
H2AA H 0.721632 0.409173 0.816505 0.127 Uiso 1 1 calc R U . . .
H2AB H 0.682005 0.304249 0.844528 0.127 Uiso 1 1 calc R U . . .
H2AC H 0.815764 0.321715 0.840990 0.127 Uiso 1 1 calc R U . . .
C3A C 0.5399(4) 0.3415(4) 1.0709(3) 0.0759(13) Uani 1 1 d . . . . .
H3AA H 0.583872 0.380796 1.087946 0.091 Uiso 1 1 calc R U . . .
H3AB H 0.551989 0.274233 1.112620 0.091 Uiso 1 1 calc R U . . .
C4A C 0.4085(4) 0.3704(5) 1.0836(4) 0.0941(17) Uani 1 1 d . . . . .
H4AA H 0.397722 0.437897 1.044646 0.141 Uiso 1 1 calc R U . . .
H4AB H 0.377585 0.358784 1.150243 0.141 Uiso 1 1 calc R U . . .
H4AC H 0.366147 0.333031 1.064000 0.141 Uiso 1 1 calc R U . . .
C1C C -0.0745(4) -0.0666(3) 0.6602(3) 0.0725(12) Uani 1 1 d . . . . .
H1CA H -0.025772 -0.040530 0.687521 0.087 Uiso 1 1 calc R U . . .
H1CB H -0.021616 -0.103758 0.627816 0.087 Uiso 1 1 calc R U . . .
Cl1C Cl -0.17766(14) -0.14153(10) 0.75170(10) 0.0949(4) Uani 1 1 d . . . . .
Cl2C Cl -0.14321(11) 0.02631(11) 0.57816(11) 0.0973(4) 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 N11 2.036(2) . yes
Pd1 N12 2.062(2) . yes
Pd1 O21 1.9946(18) . yes
Pd1 N22 2.012(2) . yes
N11 C101 1.293(3) . ?
N11 C113 1.440(3) . ?
N12 C102 1.287(3) . ?
N12 C122 1.436(3) . ?
C101 C102 1.491(3) . ?
C101 C105 1.461(3) . ?
C102 C103 1.469(3) . ?
C103 C104 1.414(4) . ?
C103 C112 1.383(4) . ?
C104 C105 1.422(4) . ?
C104 C109 1.405(4) . ?
C105 C106 1.373(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.417(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.372(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.413(4) . ?
C109 C110 1.424(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.366(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.418(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.395(4) . ?
C113 C118 1.395(4) . ?
C114 C115 1.385(4) . ?
C114 C120 1.507(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.395(4) . ?
C116 C117 1.389(4) . ?
C116 C121 1.514(4) . ?
C117 H117 0.9500 . ?
C117 C118 1.386(4) . ?
C118 C119 1.513(4) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.399(4) . ?
C122 C127 1.396(4) . ?
C123 C124 1.391(4) . ?
C123 C130 1.500(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.394(4) . ?
C125 C126 1.391(4) . ?
C125 C129 1.504(4) . ?
C126 H126 0.9500 . ?
C126 C127 1.392(4) . ?
C127 C128 1.506(4) . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C129 H12L 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
O21 C201 1.266(3) . ?
N21 N22 1.304(3) . ?
N21 C202 1.325(3) . ?
N22 C213 1.435(3) . ?
C201 C202 1.439(4) . ?
C201 C205 1.470(4) . ?
C202 C203 1.470(4) . ?
C203 C204 1.407(4) . ?
C203 C212 1.362(4) . ?
C204 C205 1.407(4) . ?
C204 C209 1.397(4) . ?
C205 C206 1.374(4) . ?
C206 H206 0.9500 . ?
C206 C207 1.416(4) . ?
C207 H207 0.9500 . ?
C207 C208 1.374(5) . ?
C208 H208 0.9500 . ?
C208 C209 1.415(4) . ?
C209 C210 1.427(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.374(5) . ?
C211 H211 0.9500 . ?
C211 C212 1.422(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(4) . ?
C213 C218 1.398(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.391(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.370(4) . ?
C216 H216 0.9500 . ?
C216 C217 1.378(5) . ?
C217 H217 0.9500 . ?
C217 C218 1.380(4) . ?
C218 H218 0.9500 . ?
O11 S1 1.432(2) . ?
O12 S1 1.427(2) . ?
O13 S1 1.424(2) . ?
S1 C1 1.817(3) . ?
C1 F11 1.327(4) . ?
C1 F12 1.326(4) . ?
C1 F13 1.318(4) . ?
O1A C1A 1.436(5) . ?
O1A C3A 1.399(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.486(6) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.530(6) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C Cl1C 1.758(5) . ?
C1C Cl2C 1.739(5) . ?

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
N11 Pd1 N12 81.22(8) . . yes
O21 Pd1 N11 87.49(8) . . yes
O21 Pd1 N12 165.63(8) . . yes
O21 Pd1 N22 92.15(8) . . yes
N22 Pd1 N11 177.01(8) . . yes
N22 Pd1 N12 98.65(8) . . yes
C101 N11 Pd1 112.59(17) . . ?
C101 N11 C113 120.3(2) . . ?
C113 N11 Pd1 126.76(15) . . ?
C102 N12 Pd1 111.62(17) . . ?
C102 N12 C122 120.9(2) . . ?
C122 N12 Pd1 125.87(16) . . ?
N11 C101 C102 116.7(2) . . ?
N11 C101 C105 134.3(2) . . ?
C105 C101 C102 108.3(2) . . ?
N12 C102 C101 117.5(2) . . ?
N12 C102 C103 134.7(2) . . ?
C103 C102 C101 107.3(2) . . ?
C104 C103 C102 105.1(2) . . ?
C112 C103 C102 135.2(3) . . ?
C112 C103 C104 119.7(2) . . ?
C103 C104 C105 114.6(2) . . ?
C109 C104 C103 123.4(2) . . ?
C109 C104 C105 121.9(3) . . ?
C104 C105 C101 104.6(2) . . ?
C106 C105 C101 134.9(2) . . ?
C106 C105 C104 120.5(2) . . ?
C105 C106 H106 121.1 . . ?
C105 C106 C107 117.7(3) . . ?
C107 C106 H106 121.1 . . ?
C106 C107 H107 118.9 . . ?
C108 C107 C106 122.1(3) . . ?
C108 C107 H107 118.9 . . ?
C107 C108 H108 119.3 . . ?
C107 C108 C109 121.4(3) . . ?
C109 C108 H108 119.3 . . ?
C104 C109 C108 116.4(3) . . ?
C104 C109 C110 115.6(3) . . ?
C108 C109 C110 128.1(3) . . ?
C109 C110 H110 119.6 . . ?
C111 C110 C109 120.9(3) . . ?
C111 C110 H110 119.6 . . ?
C110 C111 H111 118.4 . . ?
C110 C111 C112 123.1(3) . . ?
C112 C111 H111 118.4 . . ?
C103 C112 C111 117.3(3) . . ?
C103 C112 H112 121.3 . . ?
C111 C112 H112 121.3 . . ?
C114 C113 N11 119.7(2) . . ?
C114 C113 C118 122.1(2) . . ?
C118 C113 N11 118.2(2) . . ?
C113 C114 C120 120.6(2) . . ?
C115 C114 C113 118.0(2) . . ?
C115 C114 C120 121.4(2) . . ?
C114 C115 H115 119.2 . . ?
C114 C115 C116 121.7(3) . . ?
C116 C115 H115 119.2 . . ?
C115 C116 C121 120.8(3) . . ?
C117 C116 C115 118.3(3) . . ?
C117 C116 C121 120.9(3) . . ?
C116 C117 H117 118.9 . . ?
C118 C117 C116 122.1(3) . . ?
C118 C117 H117 118.9 . . ?
C113 C118 C119 120.9(3) . . ?
C117 C118 C113 117.6(2) . . ?
C117 C118 C119 121.4(3) . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11B 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C114 C120 H12A 109.5 . . ?
C114 C120 H12B 109.5 . . ?
C114 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C116 C121 H12D 109.5 . . ?
C116 C121 H12E 109.5 . . ?
C116 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 N12 121.4(2) . . ?
C127 C122 N12 116.0(2) . . ?
C127 C122 C123 122.5(2) . . ?
C122 C123 C130 122.1(2) . . ?
C124 C123 C122 117.1(2) . . ?
C124 C123 C130 120.8(2) . . ?
C123 C124 H124 118.8 . . ?
C123 C124 C125 122.4(3) . . ?
C125 C124 H124 118.8 . . ?
C124 C125 C129 120.8(3) . . ?
C126 C125 C124 118.4(2) . . ?
C126 C125 C129 120.8(3) . . ?
C125 C126 H126 119.2 . . ?
C125 C126 C127 121.6(3) . . ?
C127 C126 H126 119.2 . . ?
C122 C127 C128 120.8(2) . . ?
C126 C127 C122 117.9(2) . . ?
C126 C127 C128 121.3(2) . . ?
C127 C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C125 C129 H12J 109.5 . . ?
C125 C129 H12K 109.5 . . ?
C125 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C123 C130 H13A 109.5 . . ?
C123 C130 H13B 109.5 . . ?
C123 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C201 O21 Pd1 116.97(16) . . ?
N22 N21 C202 121.1(2) . . ?
N21 N22 Pd1 124.04(17) . . ?
N21 N22 C213 112.3(2) . . ?
C213 N22 Pd1 123.65(16) . . ?
O21 C201 C202 127.7(2) . . ?
O21 C201 C205 124.5(2) . . ?
C202 C201 C205 107.7(2) . . ?
N21 C202 C201 128.2(2) . . ?
N21 C202 C203 123.6(2) . . ?
C201 C202 C203 107.8(2) . . ?
C204 C203 C202 106.1(2) . . ?
C212 C203 C202 135.3(3) . . ?
C212 C203 C204 118.6(3) . . ?
C203 C204 C205 112.2(2) . . ?
C209 C204 C203 124.7(3) . . ?
C209 C204 C205 123.1(3) . . ?
C204 C205 C201 106.1(2) . . ?
C206 C205 C201 133.7(3) . . ?
C206 C205 C204 120.2(3) . . ?
C205 C206 H206 121.2 . . ?
C205 C206 C207 117.5(3) . . ?
C207 C206 H206 121.2 . . ?
C206 C207 H207 118.9 . . ?
C208 C207 C206 122.2(3) . . ?
C208 C207 H207 118.9 . . ?
C207 C208 H208 119.4 . . ?
C207 C208 C209 121.2(3) . . ?
C209 C208 H208 119.4 . . ?
C204 C209 C208 115.8(3) . . ?
C204 C209 C210 115.5(3) . . ?
C208 C209 C210 128.7(3) . . ?
C209 C210 H210 120.0 . . ?
C211 C210 C209 120.0(3) . . ?
C211 C210 H210 120.0 . . ?
C210 C211 H211 118.7 . . ?
C210 C211 C212 122.6(3) . . ?
C212 C211 H211 118.7 . . ?
C203 C212 C211 118.6(3) . . ?
C203 C212 H212 120.7 . . ?
C211 C212 H212 120.7 . . ?
C214 C213 N22 118.9(2) . . ?
C214 C213 C218 120.5(3) . . ?
C218 C213 N22 120.6(2) . . ?
C213 C214 H214 120.5 . . ?
C213 C214 C215 119.0(3) . . ?
C215 C214 H214 120.5 . . ?
C214 C215 H215 119.6 . . ?
C216 C215 C214 120.7(3) . . ?
C216 C215 H215 119.6 . . ?
C215 C216 H216 120.0 . . ?
C215 C216 C217 120.0(3) . . ?
C217 C216 H216 120.0 . . ?
C216 C217 H217 119.6 . . ?
C216 C217 C218 120.8(3) . . ?
C218 C217 H217 119.6 . . ?
C213 C218 H218 120.5 . . ?
C217 C218 C213 119.0(3) . . ?
C217 C218 H218 120.5 . . ?
O11 S1 C1 103.05(14) . . ?
O12 S1 O11 114.31(14) . . ?
O12 S1 C1 102.49(15) . . ?
O13 S1 O11 114.99(15) . . ?
O13 S1 O12 116.38(17) . . ?
O13 S1 C1 102.90(15) . . ?
F11 C1 S1 111.8(2) . . ?
F12 C1 S1 111.4(2) . . ?
F12 C1 F11 107.9(3) . . ?
F13 C1 S1 112.4(2) . . ?
F13 C1 F11 106.3(3) . . ?
F13 C1 F12 106.7(3) . . ?
C3A O1A C1A 112.5(3) . . ?
O1A C1A H1AA 110.4 . . ?
O1A C1A H1AB 110.4 . . ?
O1A C1A C2A 106.5(4) . . ?
H1AA C1A H1AB 108.6 . . ?
C2A C1A H1AA 110.4 . . ?
C2A C1A H1AB 110.4 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O1A C3A H3AA 110.0 . . ?
O1A C3A H3AB 110.0 . . ?
O1A C3A C4A 108.4(3) . . ?
H3AA C3A H3AB 108.4 . . ?
C4A C3A H3AA 110.0 . . ?
C4A C3A H3AB 110.0 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H1CA C1C H1CB 108.0 . . ?
Cl1C C1C H1CA 109.3 . . ?
Cl1C C1C H1CB 109.3 . . ?
Cl2C C1C H1CA 109.3 . . ?
Cl2C C1C H1CB 109.3 . . ?
Cl2C C1C Cl1C 111.6(2) . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_nk34
_database_code_depnum_ccdc_archive 'CCDC 2288918'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54.5 H52 Cl F3 N4 O5 Pd S'
_chemical_formula_weight         1073.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3743(3)
_cell_length_b                   15.8304(4)
_cell_length_c                   16.1456(3)
_cell_angle_alpha                66.407(2)
_cell_angle_beta                 81.7972(18)
_cell_angle_gamma                76.684(2)
_cell_volume                     2588.39(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    12621
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      28.47

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1106
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            22565
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         29.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11389
_reflns_number_gt                9928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+1.1528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11389
_refine_ls_number_parameters     649
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.71918(2) 0.32200(2) 0.20624(2) 0.02559(7) Uani 1 1 d . . . . .
N11 N 0.71701(18) 0.18248(14) 0.24933(14) 0.0279(4) Uani 1 1 d . . . . .
N12 N 0.55142(17) 0.32103(14) 0.27337(13) 0.0268(4) Uani 1 1 d . . . . .
C101 C 0.6229(2) 0.15945(17) 0.30030(17) 0.0306(5) Uani 1 1 d . . . . .
C102 C 0.5277(2) 0.23773(18) 0.31088(16) 0.0297(5) Uani 1 1 d . . . . .
C103 C 0.4201(2) 0.19781(19) 0.35532(17) 0.0353(6) Uani 1 1 d . . . . .
C104 C 0.4543(3) 0.1006(2) 0.37281(18) 0.0379(6) Uani 1 1 d . . . . .
C105 C 0.5752(3) 0.07273(19) 0.34285(18) 0.0366(6) Uani 1 1 d . . . . .
C106 C 0.6190(3) -0.0197(2) 0.3549(2) 0.0443(7) Uani 1 1 d . . . . .
H106 H 0.698910 -0.039303 0.333924 0.053 Uiso 1 1 calc R U . . .
C107 C 0.5413(3) -0.0846(2) 0.3994(2) 0.0527(8) Uani 1 1 d . . . . .
H107 H 0.570999 -0.149087 0.409938 0.063 Uiso 1 1 calc R U . . .
C108 C 0.4248(3) -0.0578(2) 0.4278(2) 0.0533(8) Uani 1 1 d . . . . .
H108 H 0.375829 -0.103927 0.457234 0.064 Uiso 1 1 calc R U . . .
C109 C 0.3758(3) 0.0367(2) 0.4144(2) 0.0454(7) Uani 1 1 d . . . . .
C110 C 0.2562(3) 0.0767(2) 0.4365(2) 0.0519(8) Uani 1 1 d . . . . .
H110 H 0.198608 0.037116 0.464139 0.062 Uiso 1 1 calc R U . . .
C111 C 0.2224(3) 0.1700(3) 0.4191(2) 0.0501(8) Uani 1 1 d . . . . .
H111 H 0.141574 0.193637 0.435134 0.060 Uiso 1 1 calc R U . . .
C112 C 0.3029(2) 0.2335(2) 0.37784(19) 0.0411(6) Uani 1 1 d . . . . .
H112 H 0.277175 0.298542 0.366072 0.049 Uiso 1 1 calc R U . . .
C113 C 0.8022(2) 0.11485(16) 0.22108(17) 0.0296(5) Uani 1 1 d . . . . .
C114 C 0.9063(2) 0.06704(18) 0.26853(18) 0.0359(6) Uani 1 1 d . . . . .
C115 C 0.9831(3) -0.0002(2) 0.2412(2) 0.0416(6) Uani 1 1 d . . . . .
H115 H 1.053161 -0.035481 0.273808 0.050 Uiso 1 1 calc R U . . .
C116 C 0.9606(3) -0.0175(2) 0.1677(2) 0.0429(7) Uani 1 1 d . . . . .
C117 C 0.8591(3) 0.0347(2) 0.1202(2) 0.0443(7) Uani 1 1 d . . . . .
H117 H 0.844360 0.024129 0.069011 0.053 Uiso 1 1 calc R U . . .
C118 C 0.7778(3) 0.10198(19) 0.14488(19) 0.0375(6) Uani 1 1 d . . . . .
C119 C 0.6687(3) 0.1586(3) 0.0919(2) 0.0564(9) Uani 1 1 d . . . . .
H11A H 0.673050 0.146037 0.036660 0.085 Uiso 1 1 calc R U . . .
H11B H 0.666407 0.225559 0.075578 0.085 Uiso 1 1 calc R U . . .
H11C H 0.595280 0.141076 0.128715 0.085 Uiso 1 1 calc R U . . .
C120 C 0.9329(3) 0.0876(2) 0.3463(2) 0.0514(8) Uani 1 1 d . . . . .
H12A H 1.002847 0.041763 0.376623 0.077 Uiso 1 1 calc R U . . .
H12B H 0.862411 0.083616 0.389411 0.077 Uiso 1 1 calc R U . . .
H12C H 0.950861 0.150991 0.323583 0.077 Uiso 1 1 calc R U . . .
C121 C 1.0441(4) -0.0932(3) 0.1411(3) 0.0639(10) Uani 1 1 d . . . . .
H12D H 1.023015 -0.088157 0.082284 0.096 Uiso 1 1 calc R U . . .
H12E H 1.035374 -0.155129 0.186867 0.096 Uiso 1 1 calc R U . . .
H12F H 1.128077 -0.085428 0.136859 0.096 Uiso 1 1 calc R U . . .
C122 C 0.4572(2) 0.40227(17) 0.26415(17) 0.0280(5) Uani 1 1 d . . . . .
C123 C 0.4195(2) 0.43181(19) 0.33603(18) 0.0341(6) Uani 1 1 d . . . . .
C124 C 0.3370(2) 0.5163(2) 0.3174(2) 0.0407(6) Uani 1 1 d . . . . .
H124 H 0.310261 0.538693 0.364664 0.049 Uiso 1 1 calc R U . . .
C125 C 0.2922(2) 0.5692(2) 0.2319(2) 0.0414(7) Uani 1 1 d . . . . .
C126 C 0.3280(2) 0.53409(19) 0.16410(19) 0.0358(6) Uani 1 1 d . . . . .
H126 H 0.294935 0.567858 0.106461 0.043 Uiso 1 1 calc R U . . .
C127 C 0.4110(2) 0.45083(17) 0.17857(17) 0.0298(5) Uani 1 1 d . . . . .
C128 C 0.4461(2) 0.41288(19) 0.10463(18) 0.0349(6) Uani 1 1 d . . . . .
H12G H 0.398865 0.453420 0.051841 0.052 Uiso 1 1 calc R U . . .
H12H H 0.429578 0.349158 0.126492 0.052 Uiso 1 1 calc R U . . .
H12I H 0.532479 0.411386 0.087497 0.052 Uiso 1 1 calc R U . . .
C129 C 0.4637(3) 0.3758(2) 0.42956(19) 0.0419(6) Uani 1 1 d . . . . .
H12J H 0.461697 0.418230 0.460552 0.063 Uiso 1 1 calc R U . . .
H12K H 0.546795 0.342235 0.425353 0.063 Uiso 1 1 calc R U . . .
H12L H 0.411311 0.330482 0.463771 0.063 Uiso 1 1 calc R U . . .
C130 C 0.2088(3) 0.6625(2) 0.2131(3) 0.0614(10) Uani 1 1 d . . . . .
H13A H 0.176461 0.684605 0.153365 0.092 Uiso 1 1 calc R U . . .
H13B H 0.253551 0.707986 0.214303 0.092 Uiso 1 1 calc R U . . .
H13C H 0.141916 0.655878 0.259438 0.092 Uiso 1 1 calc R U . . .
O21 O 0.86991(15) 0.29983(12) 0.13218(12) 0.0324(4) Uani 1 1 d . . . . .
N21 N 0.76743(18) 0.50745(14) 0.08188(14) 0.0276(4) Uani 1 1 d . . . . .
N22 N 0.71739(17) 0.46081(13) 0.15923(14) 0.0263(4) Uani 1 1 d . . . . .
C201 C 0.8854(2) 0.36550(18) 0.05672(17) 0.0293(5) Uani 1 1 d . . . . .
C202 C 0.8334(2) 0.46374(17) 0.03027(17) 0.0278(5) Uani 1 1 d . . . . .
C203 C 0.8810(2) 0.51325(18) -0.06245(17) 0.0306(5) Uani 1 1 d . . . . .
C204 C 0.9568(2) 0.44276(19) -0.08873(18) 0.0322(5) Uani 1 1 d . . . . .
C205 C 0.9648(2) 0.35313(19) -0.01910(18) 0.0328(5) Uani 1 1 d . . . . .
C206 C 1.0358(2) 0.2761(2) -0.0330(2) 0.0400(6) Uani 1 1 d . . . . .
H206 H 1.042594 0.214901 0.012989 0.048 Uiso 1 1 calc R U . . .
C207 C 1.0983(3) 0.2924(2) -0.1188(2) 0.0463(7) Uani 1 1 d . . . . .
H207 H 1.148502 0.240624 -0.129841 0.056 Uiso 1 1 calc R U . . .
C208 C 1.0890(3) 0.3804(2) -0.1867(2) 0.0454(7) Uani 1 1 d . . . . .
H208 H 1.132495 0.387571 -0.243119 0.055 Uiso 1 1 calc R U . . .
C209 C 1.0167(2) 0.4596(2) -0.17424(19) 0.0380(6) Uani 1 1 d . . . . .
C210 C 0.9976(3) 0.5554(2) -0.2363(2) 0.0445(7) Uani 1 1 d . . . . .
H210 H 1.034638 0.571553 -0.295794 0.053 Uiso 1 1 calc R U . . .
C211 C 0.9261(3) 0.6238(2) -0.2104(2) 0.0437(7) Uani 1 1 d . . . . .
H211 H 0.915886 0.687053 -0.252445 0.052 Uiso 1 1 calc R U . . .
C212 C 0.8661(2) 0.60409(19) -0.12269(18) 0.0361(6) Uani 1 1 d . . . . .
H212 H 0.816905 0.653150 -0.106661 0.043 Uiso 1 1 calc R U . . .
C213 C 0.6706(2) 0.51557(17) 0.21394(17) 0.0292(5) Uani 1 1 d . . . . .
C214 C 0.6979(2) 0.4727(2) 0.30469(18) 0.0358(6) Uani 1 1 d . . . . .
H214 H 0.740502 0.409578 0.328054 0.043 Uiso 1 1 calc R U . . .
C215 C 0.6627(3) 0.5226(2) 0.36106(19) 0.0439(7) Uani 1 1 d . . . . .
H215 H 0.684000 0.494588 0.422361 0.053 Uiso 1 1 calc R U . . .
C216 C 0.5970(3) 0.6127(2) 0.3277(2) 0.0473(7) Uani 1 1 d . . . . .
H216 H 0.572103 0.646671 0.366160 0.057 Uiso 1 1 calc R U . . .
C217 C 0.5672(3) 0.6537(2) 0.2384(2) 0.0436(7) Uani 1 1 d . . . . .
H217 H 0.520223 0.715494 0.216970 0.052 Uiso 1 1 calc R U . . .
C218 C 0.6037(2) 0.60779(18) 0.17839(18) 0.0338(5) Uani 1 1 d . . . . .
C219 C 0.5697(3) 0.6573(2) 0.08184(19) 0.0436(7) Uani 1 1 d . . . . .
H21A H 0.503355 0.710771 0.076772 0.065 Uiso 1 1 calc R U . . .
H21B H 0.543578 0.613659 0.062269 0.065 Uiso 1 1 calc R U . . .
H21C H 0.639755 0.679753 0.043382 0.065 Uiso 1 1 calc R U . . .
O11 O 0.73502(18) 0.22919(15) 0.44194(14) 0.0457(5) Uani 1 1 d . U . . .
O12 O 0.9200(2) 0.2736(2) 0.4478(2) 0.0818(9) Uani 1 1 d . U . . .
O13 O 0.8843(3) 0.11592(19) 0.5407(2) 0.0892(10) Uani 1 1 d . U . . .
S1 S 0.83596(7) 0.21260(5) 0.49341(5) 0.04060(16) Uani 1 1 d . U . . .
C1 C 0.7678(4) 0.2505(3) 0.5847(2) 0.0646(9) Uani 1 1 d . U . . .
F11 F 0.7232(3) 0.34023(17) 0.55611(17) 0.0923(8) Uani 1 1 d . U . . .
F12 F 0.8480(3) 0.2334(2) 0.64408(18) 0.1086(10) Uani 1 1 d . U . . .
F13 F 0.6795(4) 0.2074(3) 0.6297(2) 0.1305(13) Uani 1 1 d . U . . .
O1A O 0.5725(3) -0.0227(2) 0.8533(3) 0.0932(10) Uani 1 1 d . U . . .
C1A C 0.6927(5) -0.0402(3) 0.8209(4) 0.0906(14) Uani 1 1 d . U . . .
H1AA H 0.745674 -0.023784 0.853489 0.109 Uiso 1 1 calc R U . . .
H1AB H 0.700635 -0.000626 0.755703 0.109 Uiso 1 1 calc R U . . .
C2A C 0.7312(5) -0.1406(3) 0.8342(4) 0.0926(14) Uani 1 1 d . U . . .
H2AA H 0.816770 -0.152716 0.814422 0.139 Uiso 1 1 calc R U . . .
H2AB H 0.682321 -0.155629 0.798498 0.139 Uiso 1 1 calc R U . . .
H2AC H 0.719973 -0.179735 0.898425 0.139 Uiso 1 1 calc R U . . .
C3A C 0.5288(5) 0.0715(3) 0.8411(4) 0.0994(16) Uani 1 1 d . U . . .
H3AA H 0.534639 0.111973 0.776010 0.119 Uiso 1 1 calc R U . . .
H3AB H 0.577724 0.090946 0.873973 0.119 Uiso 1 1 calc R U . . .
C4A C 0.4000(5) 0.0819(4) 0.8765(5) 0.124(2) Uani 1 1 d . U . . .
H4AA H 0.356941 0.145764 0.843661 0.187 Uiso 1 1 calc R U . . .
H4AB H 0.396658 0.070063 0.941142 0.187 Uiso 1 1 calc R U . . .
H4AC H 0.361688 0.036630 0.868068 0.187 Uiso 1 1 calc R U . . .
C1C C 1.0766(9) 0.3390(5) 0.5698(4) 0.094(3) Uani 0.5 1 d D . P A 1
H1CA H 1.024002 0.311138 0.548129 0.113 Uiso 0.5 1 calc R U P A 1
H1CB H 1.023039 0.376344 0.601976 0.113 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 1.1652(3) 0.2499(2) 0.6467(2) 0.1027(9) Uani 0.5 1 d D . P A 1
Cl1 Cl 1.1405(2) 0.4138(2) 0.4786(2) 0.1060(9) Uani 0.5 1 d D . P A 1


_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 N11 2.038(2) . yes
Pd1 N12 2.0558(19) . yes
Pd1 O21 1.9915(16) . yes
Pd1 N22 2.0135(19) . yes
N11 C101 1.283(3) . ?
N11 C113 1.442(3) . ?
N12 C102 1.287(3) . ?
N12 C122 1.443(3) . ?
C101 C102 1.495(3) . ?
C101 C105 1.460(4) . ?
C102 C103 1.469(3) . ?
C103 C104 1.417(4) . ?
C103 C112 1.381(4) . ?
C104 C105 1.421(4) . ?
C104 C109 1.405(4) . ?
C105 C106 1.376(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.415(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.367(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.410(5) . ?
C109 C110 1.422(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.360(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.417(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.394(4) . ?
C113 C118 1.398(4) . ?
C114 C115 1.389(4) . ?
C114 C120 1.502(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.388(4) . ?
C116 C117 1.382(4) . ?
C116 C121 1.516(4) . ?
C117 H117 0.9500 . ?
C117 C118 1.389(4) . ?
C118 C119 1.501(4) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.396(4) . ?
C122 C127 1.395(3) . ?
C123 C124 1.392(4) . ?
C123 C129 1.503(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.394(4) . ?
C125 C126 1.389(4) . ?
C125 C130 1.501(4) . ?
C126 H126 0.9500 . ?
C126 C127 1.388(3) . ?
C127 C128 1.508(3) . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C129 H12L 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
O21 C201 1.267(3) . ?
N21 N22 1.297(3) . ?
N21 C202 1.334(3) . ?
N22 C213 1.443(3) . ?
C201 C202 1.438(3) . ?
C201 C205 1.465(3) . ?
C202 C203 1.474(3) . ?
C203 C204 1.414(4) . ?
C203 C212 1.363(4) . ?
C204 C205 1.407(4) . ?
C204 C209 1.400(4) . ?
C205 C206 1.379(4) . ?
C206 H206 0.9500 . ?
C206 C207 1.417(4) . ?
C207 H207 0.9500 . ?
C207 C208 1.377(5) . ?
C208 H208 0.9500 . ?
C208 C209 1.404(4) . ?
C209 C210 1.430(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.368(4) . ?
C211 H211 0.9500 . ?
C211 C212 1.427(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.393(4) . ?
C213 C218 1.408(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.393(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.375(4) . ?
C216 H216 0.9500 . ?
C216 C217 1.380(4) . ?
C217 H217 0.9500 . ?
C217 C218 1.397(4) . ?
C218 C219 1.500(4) . ?
C219 H21A 0.9800 . ?
C219 H21B 0.9800 . ?
C219 H21C 0.9800 . ?
O11 S1 1.427(2) . ?
O12 S1 1.430(3) . ?
O13 S1 1.423(3) . ?
S1 C1 1.817(4) . ?
C1 F11 1.304(4) . ?
C1 F12 1.323(5) . ?
C1 F13 1.308(5) . ?
O1A C1A 1.399(6) . ?
O1A C3A 1.401(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.481(6) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.492(7) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C Cl2 1.688(7) . ?
C1C Cl1 1.671(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Pd1 N12 81.07(8) . . yes
O21 Pd1 N11 87.68(7) . . yes
O21 Pd1 N12 165.75(8) . . yes
O21 Pd1 N22 92.24(7) . . yes
N22 Pd1 N11 177.60(8) . . yes
N22 Pd1 N12 98.64(8) . . yes
C101 N11 Pd1 112.80(16) . . ?
C101 N11 C113 120.6(2) . . ?
C113 N11 Pd1 126.29(16) . . ?
C102 N12 Pd1 111.96(16) . . ?
C102 N12 C122 120.7(2) . . ?
C122 N12 Pd1 125.82(15) . . ?
N11 C101 C102 116.7(2) . . ?
N11 C101 C105 134.4(2) . . ?
C105 C101 C102 108.2(2) . . ?
N12 C102 C101 117.1(2) . . ?
N12 C102 C103 135.3(2) . . ?
C103 C102 C101 107.1(2) . . ?
C104 C103 C102 105.4(2) . . ?
C112 C103 C102 135.3(3) . . ?
C112 C103 C104 119.3(3) . . ?
C103 C104 C105 114.3(2) . . ?
C109 C104 C103 123.5(3) . . ?
C109 C104 C105 122.3(3) . . ?
C104 C105 C101 105.0(2) . . ?
C106 C105 C101 135.0(3) . . ?
C106 C105 C104 120.0(3) . . ?
C105 C106 H106 121.1 . . ?
C105 C106 C107 117.8(3) . . ?
C107 C106 H106 121.1 . . ?
C106 C107 H107 118.9 . . ?
C108 C107 C106 122.3(3) . . ?
C108 C107 H107 118.9 . . ?
C107 C108 H108 119.3 . . ?
C107 C108 C109 121.5(3) . . ?
C109 C108 H108 119.3 . . ?
C104 C109 C108 116.2(3) . . ?
C104 C109 C110 115.2(3) . . ?
C108 C109 C110 128.6(3) . . ?
C109 C110 H110 119.2 . . ?
C111 C110 C109 121.7(3) . . ?
C111 C110 H110 119.2 . . ?
C110 C111 H111 118.8 . . ?
C110 C111 C112 122.5(3) . . ?
C112 C111 H111 118.8 . . ?
C103 C112 C111 117.9(3) . . ?
C103 C112 H112 121.1 . . ?
C111 C112 H112 121.1 . . ?
C114 C113 N11 119.4(2) . . ?
C114 C113 C118 122.6(2) . . ?
C118 C113 N11 118.0(2) . . ?
C113 C114 C120 120.9(2) . . ?
C115 C114 C113 117.3(3) . . ?
C115 C114 C120 121.8(3) . . ?
C114 C115 H115 119.0 . . ?
C116 C115 C114 121.9(3) . . ?
C116 C115 H115 119.0 . . ?
C115 C116 C121 120.8(3) . . ?
C117 C116 C115 118.7(3) . . ?
C117 C116 C121 120.6(3) . . ?
C116 C117 H117 118.9 . . ?
C116 C117 C118 122.2(3) . . ?
C118 C117 H117 118.9 . . ?
C113 C118 C119 121.5(2) . . ?
C117 C118 C113 117.1(3) . . ?
C117 C118 C119 121.4(3) . . ?
C118 C119 H11A 109.5 . . ?
C118 C119 H11B 109.5 . . ?
C118 C119 H11C 109.5 . . ?
H11A C119 H11B 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C114 C120 H12A 109.5 . . ?
C114 C120 H12B 109.5 . . ?
C114 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C116 C121 H12D 109.5 . . ?
C116 C121 H12E 109.5 . . ?
C116 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 N12 121.3(2) . . ?
C127 C122 N12 115.8(2) . . ?
C127 C122 C123 122.8(2) . . ?
C122 C123 C129 122.4(2) . . ?
C124 C123 C122 116.7(2) . . ?
C124 C123 C129 120.9(2) . . ?
C123 C124 H124 118.8 . . ?
C123 C124 C125 122.5(2) . . ?
C125 C124 H124 118.8 . . ?
C124 C125 C130 120.9(3) . . ?
C126 C125 C124 118.4(2) . . ?
C126 C125 C130 120.7(3) . . ?
C125 C126 H126 119.2 . . ?
C127 C126 C125 121.5(3) . . ?
C127 C126 H126 119.2 . . ?
C122 C127 C128 121.4(2) . . ?
C126 C127 C122 118.0(2) . . ?
C126 C127 C128 120.5(2) . . ?
C127 C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C123 C129 H12J 109.5 . . ?
C123 C129 H12K 109.5 . . ?
C123 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C125 C130 H13A 109.5 . . ?
C125 C130 H13B 109.5 . . ?
C125 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C201 O21 Pd1 116.76(15) . . ?
N22 N21 C202 121.0(2) . . ?
N21 N22 Pd1 124.07(15) . . ?
N21 N22 C213 113.59(19) . . ?
C213 N22 Pd1 122.03(15) . . ?
O21 C201 C202 127.5(2) . . ?
O21 C201 C205 124.6(2) . . ?
C202 C201 C205 107.9(2) . . ?
N21 C202 C201 127.8(2) . . ?
N21 C202 C203 123.6(2) . . ?
C201 C202 C203 107.9(2) . . ?
C204 C203 C202 105.6(2) . . ?
C212 C203 C202 135.6(2) . . ?
C212 C203 C204 118.8(2) . . ?
C205 C204 C203 112.2(2) . . ?
C209 C204 C203 124.2(3) . . ?
C209 C204 C205 123.6(2) . . ?
C204 C205 C201 106.3(2) . . ?
C206 C205 C201 133.7(3) . . ?
C206 C205 C204 119.9(2) . . ?
C205 C206 H206 121.5 . . ?
C205 C206 C207 117.1(3) . . ?
C207 C206 H206 121.5 . . ?
C206 C207 H207 118.7 . . ?
C208 C207 C206 122.5(3) . . ?
C208 C207 H207 118.7 . . ?
C207 C208 H208 119.3 . . ?
C207 C208 C209 121.4(3) . . ?
C209 C208 H208 119.3 . . ?
C204 C209 C208 115.5(3) . . ?
C204 C209 C210 115.6(3) . . ?
C208 C209 C210 128.9(3) . . ?
C209 C210 H210 119.9 . . ?
C211 C210 C209 120.2(3) . . ?
C211 C210 H210 119.9 . . ?
C210 C211 H211 118.6 . . ?
C210 C211 C212 122.7(3) . . ?
C212 C211 H211 118.6 . . ?
C203 C212 C211 118.5(3) . . ?
C203 C212 H212 120.8 . . ?
C211 C212 H212 120.8 . . ?
C214 C213 N22 116.0(2) . . ?
C214 C213 C218 121.2(2) . . ?
C218 C213 N22 122.7(2) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 C213 119.8(3) . . ?
C215 C214 H214 120.1 . . ?
C214 C215 H215 120.1 . . ?
C216 C215 C214 119.8(3) . . ?
C216 C215 H215 120.1 . . ?
C215 C216 H216 120.0 . . ?
C215 C216 C217 120.1(3) . . ?
C217 C216 H216 120.0 . . ?
C216 C217 H217 118.8 . . ?
C216 C217 C218 122.4(3) . . ?
C218 C217 H217 118.8 . . ?
C213 C218 C219 123.8(2) . . ?
C217 C218 C213 116.7(3) . . ?
C217 C218 C219 119.5(2) . . ?
C218 C219 H21A 109.5 . . ?
C218 C219 H21B 109.5 . . ?
C218 C219 H21C 109.5 . . ?
H21A C219 H21B 109.5 . . ?
H21A C219 H21C 109.5 . . ?
H21B C219 H21C 109.5 . . ?
O11 S1 O12 113.73(16) . . ?
O11 S1 C1 102.88(17) . . ?
O12 S1 C1 103.62(19) . . ?
O13 S1 O11 114.17(17) . . ?
O13 S1 O12 117.4(2) . . ?
O13 S1 C1 102.45(18) . . ?
F11 C1 S1 112.7(3) . . ?
F11 C1 F12 106.6(3) . . ?
F11 C1 F13 106.7(4) . . ?
F12 C1 S1 111.3(3) . . ?
F13 C1 S1 112.4(3) . . ?
F13 C1 F12 106.7(4) . . ?
C1A O1A C3A 113.4(4) . . ?
O1A C1A H1AA 109.6 . . ?
O1A C1A H1AB 109.6 . . ?
O1A C1A C2A 110.2(4) . . ?
H1AA C1A H1AB 108.1 . . ?
C2A C1A H1AA 109.6 . . ?
C2A C1A H1AB 109.6 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O1A C3A H3AA 110.0 . . ?
O1A C3A H3AB 110.0 . . ?
O1A C3A C4A 108.6(4) . . ?
H3AA C3A H3AB 108.3 . . ?
C4A C3A H3AA 110.0 . . ?
C4A C3A H3AB 110.0 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H1CA C1C H1CB 107.0 . . ?
Cl2 C1C H1CA 107.4 . . ?
Cl2 C1C H1CB 107.4 . . ?
Cl1 C1C H1CA 107.4 . . ?
Cl1 C1C H1CB 107.4 . . ?
Cl1 C1C Cl2 119.5(6) . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_nk48
_database_code_depnum_ccdc_archive 'CCDC 2288919'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55.5 H52 Cl F3 N4 O4 Pd S'
_chemical_formula_weight         1069.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.8571(4)
_cell_length_b                   13.4598(3)
_cell_length_c                   23.7954(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.3940(10)
_cell_angle_gamma                90
_cell_volume                     5229.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.67

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            54753
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9921
_reflns_number_gt                7283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1425P)²+5.3464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9921
_refine_ls_number_parameters     795
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2302
_refine_ls_wR_factor_gt          0.2100
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.69027(2) 0.66826(3) 0.17439(2) 0.03801(17) Uani 1 1 d . . . . .
N11 N 0.8025(3) 0.6200(3) 0.22001(18) 0.0417(10) Uani 1 1 d . . . . .
N12 N 0.7185(3) 0.7814(3) 0.23690(18) 0.0414(10) Uani 1 1 d . . . . .
C101 C 0.8337(3) 0.6734(4) 0.2645(2) 0.0440(12) Uani 1 1 d . . . . .
C102 C 0.7858(4) 0.7611(4) 0.2748(2) 0.0438(12) Uani 1 1 d . . . . .
C103 C 0.8291(4) 0.8028(5) 0.3313(2) 0.0494(13) Uani 1 1 d . . . . .
C104 C 0.8999(4) 0.7431(5) 0.3506(2) 0.0513(14) Uani 1 1 d . . . . .
C105 C 0.9068(4) 0.6654(4) 0.3127(3) 0.0489(13) Uani 1 1 d . . . . .
C106 C 0.9728(4) 0.6004(5) 0.3269(3) 0.0551(14) Uani 1 1 d . . . . .
H106 H 0.978386 0.547153 0.301913 0.066 Uiso 1 1 calc R U . . .
C107 C 1.0312(4) 0.6169(7) 0.3799(3) 0.074(2) Uani 1 1 d . . . . .
H107 H 1.077430 0.574188 0.390068 0.088 Uiso 1 1 calc R U . . .
C108 C 1.0242(5) 0.6908(6) 0.4169(3) 0.073(2) Uani 1 1 d . . . . .
H108 H 1.064757 0.697514 0.452396 0.087 Uiso 1 1 calc R U . . .
C109 C 0.9581(4) 0.7583(5) 0.4040(2) 0.0603(17) Uani 1 1 d . . . . .
C110 C 0.9414(5) 0.8382(6) 0.4377(3) 0.073(2) Uani 1 1 d . . . . .
H110 H 0.978994 0.852336 0.473744 0.087 Uiso 1 1 calc R U . . .
C111 C 0.8731(5) 0.8957(6) 0.4202(3) 0.071(2) Uani 1 1 d . . . . .
H111 H 0.864171 0.947747 0.444937 0.086 Uiso 1 1 calc R U . . .
C112 C 0.8137(4) 0.8805(5) 0.3656(2) 0.0593(16) Uani 1 1 d . . . . .
H112 H 0.766673 0.921550 0.353674 0.071 Uiso 1 1 calc R U . . .
C113 C 0.8416(3) 0.5296(4) 0.2101(2) 0.0429(12) Uani 1 1 d . . . . .
C114 C 0.8897(4) 0.5295(5) 0.1705(2) 0.0561(15) Uani 1 1 d . U . . .
C115 C 0.9286(5) 0.4406(6) 0.1636(3) 0.075(2) Uani 1 1 d . . . . .
H115 H 0.963458 0.438429 0.137752 0.090 Uiso 1 1 calc R U . . .
C116 C 0.9180(5) 0.3569(6) 0.1928(4) 0.077(2) Uani 1 1 d . . . . .
H116 H 0.945427 0.297400 0.187333 0.093 Uiso 1 1 calc R U . . .
C117 C 0.8672(5) 0.3580(5) 0.2308(3) 0.073(2) Uani 1 1 d . . . . .
H117 H 0.859795 0.298844 0.250719 0.087 Uiso 1 1 calc R U . . .
C118 C 0.8271(4) 0.4447(4) 0.2401(3) 0.0587(15) Uani 1 1 d . U . . .
C119 C 0.7698(6) 0.4452(6) 0.2800(4) 0.094(2) Uani 1 1 d . U . . .
H119 H 0.749807 0.514311 0.283632 0.113 Uiso 1 1 calc R U . . .
C120 C 0.6984(6) 0.3769(8) 0.2594(4) 0.100(3) Uani 1 1 d . U . . .
H12A H 0.655434 0.393537 0.278968 0.150 Uiso 1 1 calc R U . . .
H12B H 0.716110 0.308117 0.268322 0.150 Uiso 1 1 calc R U . . .
H12C H 0.677033 0.384410 0.217375 0.150 Uiso 1 1 calc R U . . .
C121 C 0.8196(8) 0.4058(10) 0.3421(5) 0.141(4) Uani 1 1 d . U . . .
H12D H 0.783217 0.403731 0.368494 0.211 Uiso 1 1 calc R U . . .
H12E H 0.865556 0.450543 0.357900 0.211 Uiso 1 1 calc R U . . .
H12F H 0.840419 0.338878 0.338110 0.211 Uiso 1 1 calc DR U . . .
C122 C 0.8995(5) 0.6228(6) 0.1377(3) 0.0773(18) Uani 1 1 d . U . . .
H122 H 0.851096 0.665592 0.137961 0.093 Uiso 1 1 calc R U . . .
C123 C 0.8959(6) 0.6016(7) 0.0731(3) 0.097(2) Uani 1 1 d . U . . .
H12G H 0.886461 0.663890 0.051103 0.146 Uiso 1 1 calc R U . . .
H12H H 0.851064 0.555230 0.057336 0.146 Uiso 1 1 calc R U . . .
H12I H 0.947848 0.572310 0.069993 0.146 Uiso 1 1 calc R U . . .
C124 C 0.9722(7) 0.6807(7) 0.1660(4) 0.113(3) Uani 1 1 d . U . . .
H12J H 0.976044 0.739538 0.142534 0.170 Uiso 1 1 calc R U . . .
H12K H 1.021334 0.639723 0.169735 0.170 Uiso 1 1 calc R U . . .
H12L H 0.967915 0.701507 0.204578 0.170 Uiso 1 1 calc R U . . .
C125 C 0.6729(4) 0.8640(4) 0.2518(2) 0.0439(12) Uani 1 1 d . . . . .
C126 C 0.6964(4) 0.9613(4) 0.2413(2) 0.0486(13) Uani 1 1 d . . . . .
C127 C 0.6571(5) 1.0372(4) 0.2641(3) 0.0677(19) Uani 1 1 d . . . . .
H127 H 0.671133 1.104436 0.259117 0.081 Uiso 1 1 calc R U . . .
C128 C 0.5976(5) 1.0157(5) 0.2941(3) 0.077(2) Uani 1 1 d . . . . .
H128 H 0.573228 1.068429 0.310458 0.092 Uiso 1 1 calc R U . . .
C129 C 0.5746(4) 0.9224(5) 0.3001(3) 0.0640(17) Uani 1 1 d . . . . .
H129 H 0.532182 0.910444 0.319106 0.077 Uiso 1 1 calc R U . . .
C130 C 0.6109(4) 0.8418(4) 0.2793(2) 0.0518(14) Uani 1 1 d . . . . .
C131 C 0.5867(4) 0.7355(4) 0.2899(3) 0.0576(15) Uani 1 1 d . . . . .
H131 H 0.593763 0.694220 0.256579 0.069 Uiso 1 1 calc R U . . .
C132 C 0.6416(5) 0.6920(5) 0.3448(3) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.625790 0.622923 0.349148 0.107 Uiso 1 1 calc R U . . .
H13B H 0.635807 0.730755 0.378398 0.107 Uiso 1 1 calc R U . . .
H13C H 0.698714 0.694256 0.342215 0.107 Uiso 1 1 calc R U . . .
C133 C 0.4982(5) 0.7248(6) 0.2932(4) 0.082(2) Uani 1 1 d . . . . .
H13D H 0.486212 0.654611 0.298380 0.123 Uiso 1 1 calc R U . . .
H13E H 0.461718 0.749560 0.257240 0.123 Uiso 1 1 calc R U . . .
H13F H 0.489582 0.763286 0.326157 0.123 Uiso 1 1 calc R U . . .
C134 C 0.7583(4) 0.9851(4) 0.2071(3) 0.0570(15) Uani 1 1 d . . . . .
H134 H 0.755237 0.931343 0.177620 0.068 Uiso 1 1 calc R U . . .
C135 C 0.7409(5) 1.0844(5) 0.1742(4) 0.082(2) Uani 1 1 d . . . . .
H13G H 0.774101 1.088853 0.145851 0.122 Uiso 1 1 calc R U . . .
H13H H 0.754852 1.139555 0.201843 0.122 Uiso 1 1 calc R U . . .
H13I H 0.682735 1.088120 0.154102 0.122 Uiso 1 1 calc R U . . .
C136 C 0.8463(5) 0.9899(7) 0.2433(4) 0.086(2) Uani 1 1 d . . . . .
H13J H 0.882295 1.009393 0.218609 0.129 Uiso 1 1 calc R U . . .
H13K H 0.862833 0.924568 0.260377 0.129 Uiso 1 1 calc R U . . .
H13L H 0.850455 1.038998 0.274364 0.129 Uiso 1 1 calc R U . . .
O2 O 0.6857(2) 0.5426(3) 0.12968(15) 0.0460(9) Uani 1 1 d . . . . .
N21 N 0.5203(3) 0.6404(3) 0.10544(17) 0.0384(9) Uani 1 1 d . . . . .
N22 N 0.5752(3) 0.7031(3) 0.13180(18) 0.0409(10) Uani 1 1 d . . . . .
C201 C 0.6177(3) 0.5024(3) 0.1065(2) 0.0384(11) Uani 1 1 d . . . . .
C202 C 0.5374(3) 0.5463(3) 0.0973(2) 0.0380(11) Uani 1 1 d . . . . .
C203 C 0.4777(3) 0.4722(4) 0.0673(2) 0.0402(12) Uani 1 1 d . . . . .
C204 C 0.5227(3) 0.3873(4) 0.0600(2) 0.0400(12) Uani 1 1 d . . . . .
C205 C 0.6069(4) 0.4016(4) 0.0825(2) 0.0440(12) Uani 1 1 d . . . . .
C206 C 0.6617(4) 0.3265(4) 0.0790(3) 0.0506(14) Uani 1 1 d . . . . .
H206 H 0.718987 0.334159 0.094772 0.061 Uiso 1 1 calc R U . . .
C207 C 0.6282(4) 0.2374(4) 0.0507(3) 0.0567(16) Uani 1 1 d . . . . .
H207 H 0.664220 0.185059 0.046677 0.068 Uiso 1 1 calc R U . . .
C208 C 0.5460(4) 0.2247(4) 0.0292(2) 0.0543(15) Uani 1 1 d . . . . .
H208 H 0.526421 0.163329 0.011218 0.065 Uiso 1 1 calc R U . . .
C209 C 0.4889(4) 0.3001(4) 0.0327(2) 0.0478(13) Uani 1 1 d . . . . .
C210 C 0.4027(4) 0.2991(4) 0.0126(2) 0.0552(15) Uani 1 1 d . . . . .
H210 H 0.375546 0.241510 -0.005808 0.066 Uiso 1 1 calc R U . . .
C211 C 0.3585(4) 0.3809(4) 0.0195(2) 0.0544(14) Uani 1 1 d . . . . .
H211 H 0.300521 0.378705 0.005901 0.065 Uiso 1 1 calc R U . . .
C212 C 0.3955(4) 0.4689(4) 0.0463(2) 0.0475(13) Uani 1 1 d . . . . .
H212 H 0.362924 0.525173 0.049495 0.057 Uiso 1 1 calc R U . . .
C213 C 0.5457(4) 0.8036(4) 0.1236(2) 0.0427(12) Uani 1 1 d . . . . .
C214 C 0.5942(4) 0.8739(4) 0.1057(2) 0.0462(12) Uani 1 1 d . . . . .
H214 H 0.648384 0.857996 0.103852 0.055 Uiso 1 1 calc R U . . .
C215 C 0.5624(4) 0.9676(4) 0.0904(3) 0.0555(15) Uani 1 1 d . . . . .
H215 H 0.595157 1.015798 0.077597 0.067 Uiso 1 1 calc R U . . .
C216 C 0.4854(5) 0.9925(4) 0.0933(3) 0.0643(17) Uani 1 1 d . . . . .
H216 H 0.464549 1.057097 0.082428 0.077 Uiso 1 1 calc R U . . .
C217 C 0.4373(4) 0.9219(5) 0.1125(3) 0.0655(17) Uani 1 1 d . . . . .
H217 H 0.383408 0.938590 0.114677 0.079 Uiso 1 1 calc R U . . .
C218 C 0.4679(4) 0.8274(4) 0.1285(3) 0.0533(15) Uani 1 1 d . . . . .
H218 H 0.435892 0.779875 0.142501 0.064 Uiso 1 1 calc R U . . .
O11 O 1.3107(4) 0.4387(7) 0.5055(4) 0.0944(18) Uani 0.561(2) 1 d D U P A 1
O12 O 1.2121(6) 0.5709(5) 0.4858(4) 0.0990(19) Uani 0.561(2) 1 d D U P A 1
O13 O 1.1998(6) 0.4332(7) 0.4210(3) 0.1003(17) Uani 0.561(2) 1 d D U P A 1
S1 S 1.2295(2) 0.4699(2) 0.47936(16) 0.0755(9) Uani 0.561(2) 1 d D U P A 1
C1 C 1.1682(5) 0.4003(6) 0.5175(4) 0.1007(18) Uani 0.561(2) 1 d D U P A 1
F11 F 1.1899(5) 0.3045(5) 0.5182(4) 0.1056(17) Uani 0.561(2) 1 d D U P A 1
F12 F 1.0898(4) 0.4096(6) 0.4892(4) 0.1106(18) Uani 0.561(2) 1 d D U P A 1
F13 F 1.1803(5) 0.4297(6) 0.5714(3) 0.1141(19) Uani 0.561(2) 1 d D U P A 1
O11' O 1.1183(13) 0.3318(15) 0.4767(9) 0.102(2) Uani 0.184(2) 1 d D U P B 2
O12' O 1.2294(11) 0.3092(14) 0.4323(10) 0.098(2) Uani 0.184(2) 1 d D U P B 2
O13' O 1.1266(13) 0.4311(15) 0.3954(7) 0.101(2) Uani 0.184(2) 1 d D U P B 2
S1' S 1.1699(7) 0.3762(8) 0.4438(5) 0.0971(18) Uani 0.184(2) 1 d D U P B 2
C1' C 1.2288(9) 0.4668(10) 0.4926(6) 0.0994(19) Uani 0.184(2) 1 d D U P B 2
F11' F 1.1814(12) 0.5409(12) 0.5024(9) 0.101(2) Uani 0.184(2) 1 d D U P B 2
F12' F 1.2875(11) 0.5045(14) 0.4701(9) 0.099(2) Uani 0.184(2) 1 d D U P B 2
F13' F 1.2653(13) 0.4253(14) 0.5437(6) 0.104(2) Uani 0.184(2) 1 d D U P B 2
O21 O 0.9112(9) 0.1131(10) 0.4415(7) 0.098(2) Uani 0.254(2) 1 d D U P C 2
O22 O 0.9023(10) 0.2893(9) 0.4376(7) 0.095(3) Uani 0.254(2) 1 d D U P C 2
O23 O 0.8370(10) 0.1939(12) 0.3543(4) 0.094(3) Uani 0.254(2) 1 d D U P C 2
S2 S 0.8650(4) 0.1967(6) 0.4153(3) 0.0820(17) Uani 0.254(2) 1 d D U P C 2
C2 C 0.7736(6) 0.1919(10) 0.4418(5) 0.095(2) Uani 0.254(2) 1 d D U P C 2
F21 F 0.7391(8) 0.1021(9) 0.4318(7) 0.104(2) Uani 0.254(2) 1 d D U P C 2
F22 F 0.7906(9) 0.2094(13) 0.4988(5) 0.100(2) Uani 0.254(2) 1 d D U P C 2
F23 F 0.7190(7) 0.2592(10) 0.4153(7) 0.100(2) Uani 0.254(2) 1 d D U P C 2
C1C C 0.7591(12) 0.2182(14) 0.4508(4) 0.096(2) Uani 0.5 1 d D U P D 1
H1CA H 0.707068 0.235826 0.460540 0.115 Uiso 0.5 1 calc R U P D 1
H1CB H 0.789626 0.280401 0.448846 0.115 Uiso 0.5 1 calc R U P D 1
Cl1 Cl 0.7380(3) 0.1595(3) 0.3839(2) 0.0953(12) Uani 0.5 1 d D U P D 1
Cl2 Cl 0.8168(3) 0.1418(4) 0.5050(2) 0.0942(12) Uani 0.5 1 d D U P D 1


_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 N11 2.039(4) . yes
Pd1 N12 2.099(4) . yes
Pd1 O2 1.989(3) . yes
Pd1 N22 2.007(5) . yes
N11 C101 1.280(7) . ?
N11 C113 1.431(7) . ?
N12 C102 1.291(7) . ?
N12 C125 1.445(7) . ?
C101 C102 1.485(8) . ?
C101 C105 1.463(8) . ?
C102 C103 1.472(7) . ?
C103 C104 1.418(9) . ?
C103 C112 1.389(8) . ?
C104 C105 1.405(8) . ?
C104 C109 1.412(8) . ?
C105 C106 1.390(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.412(9) . ?
C107 H107 0.9500 . ?
C107 C108 1.353(11) . ?
C108 H108 0.9500 . ?
C108 C109 1.411(11) . ?
C109 C110 1.411(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.365(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.445(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.388(8) . ?
C113 C118 1.400(8) . ?
C114 C115 1.394(9) . ?
C114 C122 1.510(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.359(11) . ?
C116 H116 0.9500 . ?
C116 C117 1.391(11) . ?
C117 H117 0.9500 . ?
C117 C118 1.395(9) . ?
C118 C119 1.513(10) . ?
C119 H119 1.0000 . ?
C119 C120 1.496(12) . ?
C119 C121 1.599(15) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H122 1.0000 . ?
C122 C123 1.550(10) . ?
C122 C124 1.467(12) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.409(7) . ?
C125 C130 1.396(8) . ?
C126 C127 1.398(8) . ?
C126 C134 1.509(9) . ?
C127 H127 0.9500 . ?
C127 C128 1.399(10) . ?
C128 H128 0.9500 . ?
C128 C129 1.332(10) . ?
C129 H129 0.9500 . ?
C129 C130 1.395(8) . ?
C130 C131 1.526(8) . ?
C131 H131 1.0000 . ?
C131 C132 1.518(10) . ?
C131 C133 1.520(9) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.540(9) . ?
C134 C136 1.520(10) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O2 C201 1.265(6) . ?
N21 N22 1.293(6) . ?
N21 C202 1.324(6) . ?
N22 C213 1.438(6) . ?
C201 C202 1.443(7) . ?
C201 C205 1.465(7) . ?
C202 C203 1.470(7) . ?
C203 C204 1.405(7) . ?
C203 C212 1.351(8) . ?
C204 C205 1.401(8) . ?
C204 C209 1.393(7) . ?
C205 C206 1.387(8) . ?
C206 H206 0.9500 . ?
C206 C207 1.422(8) . ?
C207 H207 0.9500 . ?
C207 C208 1.364(9) . ?
C208 H208 0.9500 . ?
C208 C209 1.417(8) . ?
C209 C210 1.413(9) . ?
C210 H210 0.9500 . ?
C210 C211 1.362(9) . ?
C211 H211 0.9500 . ?
C211 C212 1.415(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(8) . ?
C213 C218 1.382(8) . ?
C214 H214 0.9500 . ?
C214 C215 1.384(8) . ?
C215 H215 0.9500 . ?
C215 C216 1.357(9) . ?
C216 H216 0.9500 . ?
C216 C217 1.398(9) . ?
C217 H217 0.9500 . ?
C217 C218 1.389(8) . ?
C218 H218 0.9500 . ?
O11 S1 1.420(6) . ?
O12 S1 1.407(6) . ?
O13 S1 1.441(7) . ?
S1 C1 1.798(7) . ?
C1 F11 1.340(8) . ?
C1 F12 1.331(8) . ?
C1 F13 1.308(8) . ?
O11' S1' 1.437(9) . ?
O12' S1' 1.425(9) . ?
O13' S1' 1.410(9) . ?
S1' C1' 1.802(8) . ?
C1' F11' 1.333(9) . ?
C1' F12' 1.337(9) . ?
C1' F13' 1.341(9) . ?
O21 S2 1.422(8) . ?
O22 S2 1.437(8) . ?
O23 S2 1.409(8) . ?
S2 C2 1.805(8) . ?
C2 F21 1.337(9) . ?
C2 F22 1.337(9) . ?
C2 F23 1.332(9) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C Cl1 1.733(13) . ?
C1C Cl2 1.745(13) . ?

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
N11 Pd1 N12 80.62(17) . . yes
O2 Pd1 N11 85.47(16) . . yes
O2 Pd1 N12 165.37(16) . . yes
O2 Pd1 N22 91.40(16) . . yes
N22 Pd1 N11 174.26(16) . . yes
N22 Pd1 N12 102.06(17) . . yes
C101 N11 Pd1 113.4(4) . . ?
C101 N11 C113 120.1(5) . . ?
C113 N11 Pd1 126.0(3) . . ?
C102 N12 Pd1 110.3(3) . . ?
C102 N12 C125 114.8(4) . . ?
C125 N12 Pd1 133.7(4) . . ?
N11 C101 C102 117.0(5) . . ?
N11 C101 C105 134.4(5) . . ?
C105 C101 C102 108.4(5) . . ?
N12 C102 C101 118.2(5) . . ?
N12 C102 C103 135.0(5) . . ?
C103 C102 C101 106.7(5) . . ?
C104 C103 C102 105.4(5) . . ?
C112 C103 C102 134.5(6) . . ?
C112 C103 C104 120.1(6) . . ?
C105 C104 C103 114.3(5) . . ?
C105 C104 C109 122.4(6) . . ?
C109 C104 C103 123.3(6) . . ?
C104 C105 C101 105.2(5) . . ?
C106 C105 C101 134.7(5) . . ?
C106 C105 C104 120.1(6) . . ?
C105 C106 H106 121.4 . . ?
C105 C106 C107 117.1(6) . . ?
C107 C106 H106 121.4 . . ?
C106 C107 H107 118.6 . . ?
C108 C107 C106 122.9(7) . . ?
C108 C107 H107 118.6 . . ?
C107 C108 H108 119.2 . . ?
C107 C108 C109 121.6(6) . . ?
C109 C108 H108 119.2 . . ?
C108 C109 C104 115.9(6) . . ?
C108 C109 C110 128.6(6) . . ?
C110 C109 C104 115.5(7) . . ?
C109 C110 H110 119.0 . . ?
C111 C110 C109 122.1(6) . . ?
C111 C110 H110 119.0 . . ?
C110 C111 H111 118.7 . . ?
C110 C111 C112 122.5(6) . . ?
C112 C111 H111 118.7 . . ?
C103 C112 C111 116.5(7) . . ?
C103 C112 H112 121.7 . . ?
C111 C112 H112 121.7 . . ?
C114 C113 N11 118.9(5) . . ?
C114 C113 C118 123.5(5) . . ?
C118 C113 N11 117.6(5) . . ?
C113 C114 C115 116.9(6) . . ?
C113 C114 C122 120.6(6) . . ?
C115 C114 C122 122.5(6) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 C114 121.7(7) . . ?
C116 C115 H115 119.2 . . ?
C115 C116 H116 119.8 . . ?
C115 C116 C117 120.3(6) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 119.6 . . ?
C116 C117 C118 120.8(7) . . ?
C118 C117 H117 119.6 . . ?
C113 C118 C119 122.4(6) . . ?
C117 C118 C113 116.7(6) . . ?
C117 C118 C119 120.9(6) . . ?
C118 C119 H119 109.8 . . ?
C118 C119 C121 108.0(8) . . ?
C120 C119 C118 112.2(7) . . ?
C120 C119 H119 109.8 . . ?
C120 C119 C121 107.1(7) . . ?
C121 C119 H119 109.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C114 C122 H122 106.3 . . ?
C114 C122 C123 112.2(7) . . ?
C123 C122 H122 106.3 . . ?
C124 C122 C114 113.0(7) . . ?
C124 C122 H122 106.3 . . ?
C124 C122 C123 112.0(7) . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C122 C124 H12J 109.5 . . ?
C122 C124 H12K 109.5 . . ?
C122 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C126 C125 N12 118.7(5) . . ?
C130 C125 N12 117.2(5) . . ?
C130 C125 C126 123.9(5) . . ?
C125 C126 C134 123.8(5) . . ?
C127 C126 C125 115.4(5) . . ?
C127 C126 C134 120.8(5) . . ?
C126 C127 H127 119.5 . . ?
C126 C127 C128 121.1(6) . . ?
C128 C127 H127 119.5 . . ?
C127 C128 H128 119.5 . . ?
C129 C128 C127 120.9(6) . . ?
C129 C128 H128 119.5 . . ?
C128 C129 H129 119.0 . . ?
C128 C129 C130 122.0(6) . . ?
C130 C129 H129 119.0 . . ?
C125 C130 C131 122.7(5) . . ?
C129 C130 C125 116.5(6) . . ?
C129 C130 C131 120.8(6) . . ?
C130 C131 H131 107.5 . . ?
C132 C131 C130 111.9(5) . . ?
C132 C131 H131 107.5 . . ?
C132 C131 C133 108.4(6) . . ?
C133 C131 C130 113.8(6) . . ?
C133 C131 H131 107.5 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C126 C134 H134 107.6 . . ?
C126 C134 C135 112.9(6) . . ?
C126 C134 C136 114.3(5) . . ?
C135 C134 H134 107.6 . . ?
C136 C134 H134 107.6 . . ?
C136 C134 C135 106.7(6) . . ?
C134 C135 H13G 109.5 . . ?
C134 C135 H13H 109.5 . . ?
C134 C135 H13I 109.5 . . ?
H13G C135 H13H 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C134 C136 H13J 109.5 . . ?
C134 C136 H13K 109.5 . . ?
C134 C136 H13L 109.5 . . ?
H13J C136 H13K 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C201 O2 Pd1 120.5(3) . . ?
N22 N21 C202 122.6(5) . . ?
N21 N22 Pd1 125.3(3) . . ?
N21 N22 C213 111.4(4) . . ?
C213 N22 Pd1 123.1(3) . . ?
O2 C201 C202 127.3(4) . . ?
O2 C201 C205 125.3(5) . . ?
C202 C201 C205 107.4(4) . . ?
N21 C202 C201 126.9(5) . . ?
N21 C202 C203 125.0(5) . . ?
C201 C202 C203 107.4(4) . . ?
C204 C203 C202 106.6(5) . . ?
C212 C203 C202 135.8(5) . . ?
C212 C203 C204 117.6(5) . . ?
C205 C204 C203 111.6(4) . . ?
C209 C204 C203 124.9(5) . . ?
C209 C204 C205 123.5(5) . . ?
C204 C205 C201 107.0(5) . . ?
C206 C205 C201 132.7(5) . . ?
C206 C205 C204 120.3(5) . . ?
C205 C206 H206 121.6 . . ?
C205 C206 C207 116.8(6) . . ?
C207 C206 H206 121.6 . . ?
C206 C207 H207 119.0 . . ?
C208 C207 C206 122.1(6) . . ?
C208 C207 H207 119.0 . . ?
C207 C208 H208 119.0 . . ?
C207 C208 C209 122.0(5) . . ?
C209 C208 H208 119.0 . . ?
C204 C209 C208 115.3(6) . . ?
C204 C209 C210 115.7(5) . . ?
C210 C209 C208 129.0(5) . . ?
C209 C210 H210 120.0 . . ?
C211 C210 C209 119.9(5) . . ?
C211 C210 H210 120.0 . . ?
C210 C211 H211 118.7 . . ?
C210 C211 C212 122.5(6) . . ?
C212 C211 H211 118.7 . . ?
C203 C212 C211 119.4(6) . . ?
C203 C212 H212 120.3 . . ?
C211 C212 H212 120.3 . . ?
C214 C213 N22 118.3(5) . . ?
C218 C213 N22 120.7(5) . . ?
C218 C213 C214 120.8(5) . . ?
C213 C214 H214 120.5 . . ?
C215 C214 C213 119.0(6) . . ?
C215 C214 H214 120.5 . . ?
C214 C215 H215 119.2 . . ?
C216 C215 C214 121.6(6) . . ?
C216 C215 H215 119.2 . . ?
C215 C216 H216 120.4 . . ?
C215 C216 C217 119.3(6) . . ?
C217 C216 H216 120.4 . . ?
C216 C217 H217 119.8 . . ?
C218 C217 C216 120.3(6) . . ?
C218 C217 H217 119.8 . . ?
C213 C218 C217 119.0(6) . . ?
C213 C218 H218 120.5 . . ?
C217 C218 H218 120.5 . . ?
O11 S1 O13 112.8(5) . . ?
O11 S1 C1 103.7(4) . . ?
O12 S1 O11 116.2(5) . . ?
O12 S1 O13 113.8(5) . . ?
O12 S1 C1 106.7(5) . . ?
O13 S1 C1 101.7(5) . . ?
F11 C1 S1 108.5(6) . . ?
F12 C1 S1 108.5(6) . . ?
F12 C1 F11 109.3(7) . . ?
F13 C1 S1 111.6(6) . . ?
F13 C1 F11 107.6(7) . . ?
F13 C1 F12 111.1(7) . . ?
O11' S1' C1' 104.0(7) . . ?
O12' S1' O11' 113.1(7) . . ?
O12' S1' C1' 104.5(7) . . ?
O13' S1' O11' 113.7(7) . . ?
O13' S1' O12' 114.9(7) . . ?
O13' S1' C1' 105.2(7) . . ?
F11' C1' S1' 111.1(8) . . ?
F11' C1' F12' 108.7(8) . . ?
F11' C1' F13' 108.2(8) . . ?
F12' C1' S1' 110.1(8) . . ?
F12' C1' F13' 107.7(8) . . ?
F13' C1' S1' 111.0(8) . . ?
O21 S2 O22 112.5(7) . . ?
O21 S2 C2 104.0(6) . . ?
O22 S2 C2 103.6(6) . . ?
O23 S2 O21 115.9(7) . . ?
O23 S2 O22 114.0(7) . . ?
O23 S2 C2 105.2(7) . . ?
F21 C2 S2 110.0(7) . . ?
F22 C2 S2 111.2(8) . . ?
F22 C2 F21 108.2(8) . . ?
F23 C2 S2 111.1(8) . . ?
F23 C2 F21 108.2(8) . . ?
F23 C2 F22 108.0(8) . . ?
H1CA C1C H1CB 108.0 . . ?
Cl1 C1C H1CA 109.4 . . ?
Cl1 C1C H1CB 109.4 . . ?
Cl1 C1C Cl2 111.1(11) . . ?
Cl2 C1C H1CA 109.4 . . ?
Cl2 C1C H1CB 109.4 . . ?

_refine_diff_density_max         1.503
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.113

