#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:00:49 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715926
loop_
_publ_author_name
'Dumitraş, Darius'
'Dalmau, David'
'García-Orduña, Pilar'
'Pop, Alexandra'
'Silvestru, Anca'
'Urriolabeitia, Esteban P.'
_publ_section_title
;
 Orthopalladated imidazolones and thiazolones: synthesis, photophysical
 properties and photochemical reactivity.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8948
_journal_page_last               8957
_journal_paper_doi               10.1039/d4dt00730a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C25 H19 F3 N2 O5 Pd S, C H Cl3'
_chemical_formula_sum            'C26 H20 Cl3 F3 N2 O5 Pd S'
_chemical_formula_weight         742.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2jfkzj
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.929(2)
_cell_angle_beta                 96.086(2)
_cell_angle_gamma                105.978(2)
_cell_formula_units_Z            6
_cell_length_a                   15.5603(7)
_cell_length_b                   15.6327(7)
_cell_length_c                   18.9399(9)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      2.709
_cell_volume                     4305.1(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            311383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.9477.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       prism
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.449
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         21401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+14.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19365
_reflns_number_total             21401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00730a2.cif
_cod_data_source_block           cmpnd_B
_cod_depositor_comments
'Adding full bibliography for 7715922--7715926.cif.'
_cod_database_code               7715926
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.879
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F31B)=Sof(F32B)=Sof(F33B)=1-FVAR(2)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=FVAR(2)
 Sof(F61B)=Sof(F62B)=Sof(F63B)=1-FVAR(3)
 Sof(F61A)=Sof(F62A)=Sof(F63A)=FVAR(3)
3.a Ternary CH refined with riding coordinates:
 C92(H92), C91(H91)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C35(H35), C39(H39), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C62(H62), C65(H65),
  C69(H69), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
 C80(H80), C81(H81), C82(H82), C83(H83), C2(H2), C5(H5), C9(H9), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 124 electrons were 
found in a volume of 326Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CHCl3] per Unit Cell 
which account for 116 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd31 Pd 0.73560(2) 0.95424(2) 0.99145(2) 0.01145(5) Uani 1 1 d . . . . .
S31 S 0.50547(5) 0.94780(5) 0.81879(4) 0.01946(14) Uani 1 1 d . . . . .
F31A F 0.7380(3) 1.2029(3) 0.8490(2) 0.0324(12) Uiso 0.552(9) 1 d . . P A 1
F31B F 0.7801(6) 1.2113(5) 0.8391(4) 0.058(2) Uiso 0.448(9) 1 d . . P A 2
F32A F 0.8146(5) 1.2577(4) 0.9567(3) 0.0471(14) Uiso 0.552(9) 1 d . . P A 1
F32B F 0.7805(4) 1.2508(3) 0.9542(3) 0.0245(12) Uiso 0.448(9) 1 d . . P A 2
F33A F 0.8792(4) 1.2228(4) 0.8691(4) 0.0548(17) Uiso 0.552(9) 1 d . . P A 1
F33B F 0.8993(4) 1.2372(4) 0.9119(4) 0.0492(19) Uiso 0.448(9) 1 d . . P A 2
O31 O 0.49464(15) 0.77903(15) 0.75581(12) 0.0218(4) Uani 1 1 d . . . . .
O32 O 0.66187(18) 0.56438(15) 1.04192(13) 0.0267(5) Uani 1 1 d . . . . .
O33 O 0.74054(17) 0.70173(15) 1.14936(12) 0.0233(5) Uani 1 1 d . . . . .
O34 O 0.78539(14) 1.08901(13) 0.97305(11) 0.0157(4) Uani 1 1 d . . . . .
O35 O 0.77595(17) 1.04028(16) 0.85245(12) 0.0247(5) Uani 1 1 d . . . . .
N31 N 0.61629(16) 0.92726(16) 0.92240(13) 0.0134(4) Uani 1 1 d . . . . .
N32 N 0.86011(16) 0.97669(16) 1.04973(13) 0.0139(4) Uani 1 1 d . . . . .
C31 C 0.69704(19) 0.83028(18) 1.00972(15) 0.0127(5) Uani 1 1 d . . . . .
C32 C 0.7254(2) 0.81190(19) 1.07662(15) 0.0153(5) Uani 1 1 d . . . . .
H32 H 0.755006 0.861153 1.116327 0.018 Uiso 1 1 calc R U . . .
C33 C 0.7110(2) 0.7230(2) 1.08626(16) 0.0178(6) Uani 1 1 d . . . . .
C34 C 0.6686(2) 0.6489(2) 1.02773(16) 0.0187(6) Uani 1 1 d . . . . .
C35 C 0.6375(2) 0.66536(19) 0.96227(16) 0.0172(5) Uani 1 1 d . . . . .
H35 H 0.607843 0.615687 0.922865 0.021 Uiso 1 1 calc R U . . .
C36 C 0.64912(19) 0.75553(19) 0.95295(15) 0.0139(5) Uani 1 1 d . . . . .
C37 C 0.6239(3) 0.4893(2) 0.9812(2) 0.0370(9) Uani 1 1 d . . . . .
H37A H 0.659007 0.498410 0.941649 0.056 Uiso 1 1 calc R U . . .
H37B H 0.560918 0.485659 0.964590 0.056 Uiso 1 1 calc R U . . .
H37C H 0.625871 0.432705 0.995893 0.056 Uiso 1 1 calc R U . . .
C38 C 0.7776(3) 0.7760(2) 1.21099(18) 0.0314(8) Uani 1 1 d . . . . .
H38A H 0.831078 0.819156 1.200383 0.047 Uiso 1 1 calc R U . . .
H38B H 0.795002 0.752610 1.253340 0.047 Uiso 1 1 calc R U . . .
H38C H 0.732044 0.806971 1.221267 0.047 Uiso 1 1 calc R U . . .
C39 C 0.60578(18) 0.76618(19) 0.88591(15) 0.0134(5) Uani 1 1 d . . . . .
H39 H 0.586531 0.714340 0.847028 0.016 Uiso 1 1 calc R U . . .
C40 C 0.58959(19) 0.84354(19) 0.87265(15) 0.0139(5) Uani 1 1 d . . . . .
C41 C 0.52858(19) 0.8413(2) 0.80757(16) 0.0165(5) Uani 1 1 d . . . . .
C42 C 0.57503(19) 0.98432(19) 0.90391(15) 0.0145(5) Uani 1 1 d . . . . .
C43 C 0.5802(2) 1.0730(2) 0.94759(16) 0.0169(5) Uani 1 1 d . . . . .
C44 C 0.5491(3) 1.1352(2) 0.9153(2) 0.0279(7) Uani 1 1 d . . . . .
H44 H 0.525718 1.120269 0.864881 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5522(3) 1.2187(3) 0.9567(2) 0.0355(8) Uani 1 1 d . . . . .
H45 H 0.529770 1.260208 0.934761 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5880(3) 1.2416(2) 1.0298(2) 0.0317(8) Uani 1 1 d . . . . .
H46 H 0.591805 1.299585 1.057630 0.038 Uiso 1 1 calc R U . . .
C47 C 0.6184(2) 1.1804(2) 1.06246(18) 0.0243(6) Uani 1 1 d . . . . .
H47 H 0.642947 1.196473 1.112708 0.029 Uiso 1 1 calc R U . . .
C48 C 0.6131(2) 1.0957(2) 1.02205(17) 0.0185(6) Uani 1 1 d . . . . .
H48 H 0.631928 1.052979 1.045060 0.022 Uiso 1 1 calc R U . . .
C49 C 0.9077(2) 0.9171(2) 1.03680(16) 0.0170(5) Uani 1 1 d . . . . .
H49 H 0.880595 0.861885 1.001935 0.020 Uiso 1 1 calc R U . . .
C50 C 0.9948(2) 0.9338(2) 1.07279(18) 0.0204(6) Uani 1 1 d . . . . .
H50 H 1.026917 0.890663 1.062578 0.024 Uiso 1 1 calc R U . . .
C51 C 1.0346(2) 1.0140(2) 1.12374(17) 0.0209(6) Uani 1 1 d . . . . .
H51 H 1.094362 1.026667 1.148865 0.025 Uiso 1 1 calc R U . . .
C52 C 0.9858(2) 1.0756(2) 1.13762(18) 0.0218(6) Uani 1 1 d . . . . .
H52 H 1.011404 1.130929 1.172566 0.026 Uiso 1 1 calc R U . . .
C53 C 0.8990(2) 1.0545(2) 1.09934(16) 0.0171(5) Uani 1 1 d . . . . .
H53 H 0.865683 1.096696 1.108548 0.020 Uiso 1 1 calc R U . . .
C54 C 0.78707(19) 1.09744(19) 0.90827(16) 0.0161(5) Uani 1 1 d . . . . .
C55 C 0.8073(2) 1.1976(2) 0.89936(19) 0.0248(6) Uani 1 1 d . . . . .
Pd61 Pd 0.60595(2) 0.58458(2) 0.67161(2) 0.01184(5) Uani 1 1 d . . . . .
S61 S 0.83436(5) 0.58290(5) 0.83973(4) 0.02095(15) Uani 1 1 d . . . . .
F61A F 0.5454(4) 0.3000(4) 0.7505(3) 0.0632(18) Uiso 0.570(7) 1 d . . P B 1
F61B F 0.5779(5) 0.3332(5) 0.8037(4) 0.055(2) Uiso 0.430(7) 1 d . . P B 2
F62A F 0.4770(4) 0.3520(4) 0.8360(3) 0.0423(14) Uiso 0.570(7) 1 d . . P B 1
F62B F 0.4500(6) 0.3487(6) 0.8237(5) 0.053(2) Uiso 0.430(7) 1 d . . P B 2
F63A F 0.4179(3) 0.3124(3) 0.7237(3) 0.0464(14) Uiso 0.570(7) 1 d . . P B 1
F63B F 0.4733(7) 0.2908(7) 0.7191(5) 0.078(3) Uiso 0.430(7) 1 d . . P B 2
O61 O 0.85905(16) 0.75537(15) 0.90155(12) 0.0212(4) Uani 1 1 d . . . . .
O62 O 0.65966(16) 0.97538(14) 0.62949(12) 0.0221(5) Uani 1 1 d . . . . .
O63 O 0.57849(16) 0.84194(15) 0.52316(12) 0.0202(4) Uani 1 1 d . . . . .
O64 O 0.55688(14) 0.45303(14) 0.69595(11) 0.0170(4) Uani 1 1 d . . . . .
O65 O 0.54585(18) 0.51525(17) 0.80989(13) 0.0297(5) Uani 1 1 d . . . . .
N61 N 0.72641(16) 0.61083(16) 0.73772(13) 0.0145(4) Uani 1 1 d . . . . .
N62 N 0.48002(16) 0.55534(16) 0.61343(13) 0.0144(4) Uani 1 1 d . . . . .
C61 C 0.64177(19) 0.70982(19) 0.65392(15) 0.0144(5) Uani 1 1 d . . . . .
C62 C 0.60567(19) 0.72964(19) 0.58995(15) 0.0153(5) Uani 1 1 d . . . . .
H62 H 0.574196 0.680947 0.550316 0.018 Uiso 1 1 calc R U . . .
C63 C 0.61457(19) 0.8184(2) 0.58282(15) 0.0160(5) Uani 1 1 d . . . . .
C64 C 0.6602(2) 0.89189(19) 0.64124(16) 0.0168(5) Uani 1 1 d . . . . .
C65 C 0.69999(19) 0.87444(19) 0.70338(16) 0.0159(5) Uani 1 1 d . . . . .
H65 H 0.732594 0.923624 0.742305 0.019 Uiso 1 1 calc R U . . .
C66 C 0.69283(19) 0.78369(19) 0.71001(15) 0.0149(5) Uani 1 1 d . . . . .
C67 C 0.6986(3) 1.0508(2) 0.68967(19) 0.0271(7) Uani 1 1 d . . . . .
H67A H 0.686438 1.105385 0.677713 0.041 Uiso 1 1 calc R U . . .
H67B H 0.764189 1.061454 0.699901 0.041 Uiso 1 1 calc R U . . .
H67C H 0.671808 1.037290 0.732537 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5317(3) 0.7713(2) 0.46214(18) 0.0269(7) Uani 1 1 d . . . . .
H68A H 0.509032 0.797776 0.423529 0.040 Uiso 1 1 calc R U . . .
H68B H 0.480704 0.728964 0.476461 0.040 Uiso 1 1 calc R U . . .
H68C H 0.573208 0.738574 0.444393 0.040 Uiso 1 1 calc R U . . .
C69 C 0.74208(19) 0.77277(19) 0.77454(15) 0.0150(5) Uani 1 1 d . . . . .
H69 H 0.765893 0.825246 0.812634 0.018 Uiso 1 1 calc R U . . .
C70 C 0.75816(19) 0.69498(19) 0.78676(15) 0.0141(5) Uani 1 1 d . . . . .
C71 C 0.8204(2) 0.69486(19) 0.85044(16) 0.0164(5) Uani 1 1 d . . . . .
C72 C 0.76355(19) 0.5504(2) 0.75601(15) 0.0154(5) Uani 1 1 d . . . . .
C73 C 0.7525(2) 0.4604(2) 0.71188(16) 0.0173(5) Uani 1 1 d . . . . .
C74 C 0.7698(2) 0.3918(2) 0.74427(18) 0.0247(6) Uani 1 1 d . . . . .
H74 H 0.788444 0.403375 0.795304 0.030 Uiso 1 1 calc R U . . .
C75 C 0.7597(3) 0.3064(2) 0.7020(2) 0.0300(7) Uani 1 1 d . . . . .
H75 H 0.771128 0.259773 0.724224 0.036 Uiso 1 1 calc R U . . .
C76 C 0.7333(2) 0.2895(2) 0.6280(2) 0.0261(7) Uani 1 1 d . . . . .
H76 H 0.725933 0.230925 0.599369 0.031 Uiso 1 1 calc R U . . .
C77 C 0.7173(2) 0.3570(2) 0.59526(17) 0.0209(6) Uani 1 1 d . . . . .
H77 H 0.699593 0.345054 0.544099 0.025 Uiso 1 1 calc R U . . .
C78 C 0.7272(2) 0.4425(2) 0.63670(16) 0.0168(5) Uani 1 1 d . . . . .
H78 H 0.716594 0.489006 0.613771 0.020 Uiso 1 1 calc R U . . .
C79 C 0.4296(2) 0.6131(2) 0.62003(16) 0.0167(5) Uani 1 1 d . . . . .
H79 H 0.455880 0.672470 0.649314 0.020 Uiso 1 1 calc R U . . .
C80 C 0.3407(2) 0.5887(2) 0.58556(17) 0.0197(6) Uani 1 1 d . . . . .
H80 H 0.306890 0.630958 0.590814 0.024 Uiso 1 1 calc R U . . .
C81 C 0.3016(2) 0.5020(2) 0.54339(17) 0.0218(6) Uani 1 1 d . . . . .
H81 H 0.240477 0.483722 0.519797 0.026 Uiso 1 1 calc R U . . .
C82 C 0.3528(2) 0.4425(2) 0.53609(17) 0.0211(6) Uani 1 1 d . . . . .
H82 H 0.327636 0.382814 0.507098 0.025 Uiso 1 1 calc R U . . .
C83 C 0.4418(2) 0.4715(2) 0.57188(16) 0.0181(6) Uani 1 1 d . . . . .
H83 H 0.476894 0.430437 0.566806 0.022 Uiso 1 1 calc R U . . .
C84 C 0.5384(2) 0.4527(2) 0.75927(17) 0.0195(6) Uani 1 1 d . . . . .
C85 C 0.5009(3) 0.3546(3) 0.7720(2) 0.0344(8) Uani 1 1 d . . . . .
Pd1 Pd 0.06750(2) 0.41561(2) 0.66098(2) 0.01123(5) Uani 1 1 d . . . . .
S1 S -0.14225(5) 0.21071(5) 0.48104(4) 0.02084(15) Uani 1 1 d . . . . .
O1 O -0.16417(16) 0.34456(16) 0.41817(12) 0.0216(4) Uani 1 1 d . . . . .
O2 O -0.05429(16) 0.75996(15) 0.71289(12) 0.0208(4) Uani 1 1 d . . . . .
O3 O 0.02937(16) 0.71863(15) 0.82055(11) 0.0207(4) Uani 1 1 d . . . . .
O4 O 0.13209(14) 0.31212(14) 0.63806(11) 0.0162(4) Uani 1 1 d . . . . .
O5 O 0.13002(17) 0.32372(17) 0.52091(12) 0.0246(5) Uani 1 1 d . . . . .
N1 N -0.04520(16) 0.33980(16) 0.58786(13) 0.0140(4) Uani 1 1 d . . . . .
N2 N 0.18721(16) 0.49449(16) 0.72403(13) 0.0135(4) Uani 1 1 d . . . . .
C1 C 0.01389(18) 0.51626(18) 0.68018(15) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.0342(2) 0.57634(19) 0.74760(15) 0.0153(5) Uani 1 1 d . . . . .
H2 H 0.064695 0.561899 0.787986 0.018 Uiso 1 1 calc R U . . .
C3 C 0.0110(2) 0.65663(19) 0.75697(15) 0.0156(5) Uani 1 1 d . . . . .
C4 C -0.0350(2) 0.67928(19) 0.69757(16) 0.0160(5) Uani 1 1 d . . . . .
C5 C -0.05703(19) 0.62030(19) 0.63098(15) 0.0144(5) Uani 1 1 d . . . . .
H5 H -0.087377 0.635185 0.590773 0.017 Uiso 1 1 calc R U . . .
C6 C -0.03473(19) 0.53725(18) 0.62189(15) 0.0133(5) Uani 1 1 d . . . . .
C7 C 0.0751(3) 0.6990(2) 0.88283(17) 0.0267(7) Uani 1 1 d . . . . .
H7A H 0.134845 0.695031 0.873760 0.040 Uiso 1 1 calc R U . . .
H7B H 0.039327 0.640954 0.892007 0.040 Uiso 1 1 calc R U . . .
H7C H 0.082279 0.747666 0.925279 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0968(2) 0.7860(2) 0.65294(18) 0.0234(6) Uani 1 1 d . . . . .
H8A H -0.056658 0.793224 0.616423 0.035 Uiso 1 1 calc R U . . .
H8B H -0.108820 0.843790 0.669903 0.035 Uiso 1 1 calc R U . . .
H8C H -0.153981 0.738858 0.631368 0.035 Uiso 1 1 calc R U . . .
C9 C -0.06942(18) 0.47541(19) 0.55327(15) 0.0139(5) Uani 1 1 d . . . . .
H9 H -0.090134 0.499658 0.514404 0.017 Uiso 1 1 calc R U . . .
C10 C -0.07579(18) 0.38514(19) 0.53796(15) 0.0140(5) Uani 1 1 d . . . . .
C11 C -0.12948(19) 0.3251(2) 0.47087(16) 0.0166(5) Uani 1 1 d . . . . .
C12 C -0.0768(2) 0.2512(2) 0.56779(15) 0.0160(5) Uani 1 1 d . . . . .
C13 C -0.0652(2) 0.1860(2) 0.61176(17) 0.0186(6) Uani 1 1 d . . . . .
C14 C -0.0778(3) 0.0953(2) 0.5792(2) 0.0301(8) Uani 1 1 d . . . . .
H14 H -0.093523 0.075813 0.527885 0.036 Uiso 1 1 calc R U . . .
C15 C -0.0674(3) 0.0336(3) 0.6213(2) 0.0401(10) Uani 1 1 d . . . . .
H15 H -0.075653 -0.027949 0.598747 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0452(3) 0.0611(3) 0.6960(2) 0.0359(9) Uani 1 1 d . . . . .
H16 H -0.037603 0.018606 0.724572 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0339(2) 0.1506(2) 0.72936(19) 0.0268(7) Uani 1 1 d . . . . .
H17 H -0.019382 0.169195 0.780747 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0439(2) 0.2128(2) 0.68750(17) 0.0208(6) Uani 1 1 d . . . . .
H18 H -0.036185 0.274054 0.710387 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2344(2) 0.4545(2) 0.76452(16) 0.0174(5) Uani 1 1 d . . . . .
H19 H 0.207295 0.393150 0.767623 0.021 Uiso 1 1 calc R U . . .
C20 C 0.3211(2) 0.4997(2) 0.80172(17) 0.0223(6) Uani 1 1 d . . . . .
H20 H 0.352796 0.469985 0.829958 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3605(2) 0.5884(2) 0.79714(17) 0.0236(6) Uani 1 1 d . . . . .
H21 H 0.420558 0.620185 0.820984 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3113(2) 0.6311(2) 0.75720(17) 0.0205(6) Uani 1 1 d . . . . .
H22 H 0.336448 0.693030 0.754724 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2250(2) 0.5817(2) 0.72109(15) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.191588 0.610442 0.693328 0.020 Uiso 1 1 calc R U . . .
C24 C 0.14567(19) 0.29175(19) 0.57352(16) 0.0165(5) Uani 1 1 d . . . . .
C25 C 0.1890(3) 0.2127(2) 0.56208(19) 0.0275(7) Uani 1 1 d . . . . .
F1A F 0.1484(4) 0.1422(4) 0.5874(4) 0.0465(16) Uiso 0.547(11) 1 d . . P C 1
F2A F 0.2035(5) 0.1886(5) 0.4963(3) 0.0435(15) Uiso 0.547(11) 1 d . . P C 1
F3A F 0.2741(4) 0.2421(4) 0.6079(2) 0.0343(13) Uiso 0.547(11) 1 d . . P C 1
F1B F 0.1230(4) 0.1324(4) 0.5525(4) 0.0405(18) Uiso 0.453(11) 1 d . . P C 2
F2B F 0.2298(5) 0.2116(5) 0.5026(3) 0.0287(14) Uiso 0.453(11) 1 d . . P C 2
F3B F 0.2449(6) 0.2104(6) 0.6143(4) 0.053(2) Uiso 0.453(11) 1 d . . P C 2
Cl4 Cl 0.60489(8) 1.15373(8) 0.38172(7) 0.0474(3) Uani 1 1 d . . . . .
Cl5 Cl 0.54588(9) 0.95687(8) 0.34390(6) 0.0451(2) Uani 1 1 d . . . . .
Cl6 Cl 0.62114(6) 1.04857(6) 0.49179(5) 0.03254(19) Uani 1 1 d . . . . .
C92 C 0.5564(2) 1.0538(2) 0.41220(19) 0.0263(7) Uani 1 1 d . . . . .
H92 H 0.494528 1.053403 0.422474 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.89672(7) 0.66079(7) 1.02327(5) 0.0354(2) Uani 1 1 d . . . . .
Cl2 Cl 0.96256(7) 0.59715(7) 1.14673(5) 0.0355(2) Uani 1 1 d . . . . .
Cl3 Cl 0.85363(11) 0.46789(8) 1.02028(7) 0.0649(4) Uani 1 1 d . . . . .
C91 C 0.8729(3) 0.5761(2) 1.07499(19) 0.0308(8) Uani 1 1 d . . . . .
H91 H 0.816901 0.577567 1.096005 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 Pd31 O34 92.83(9) . . ?
N32 Pd31 O34 86.59(9) . . ?
N32 Pd31 N31 173.44(10) . . ?
C31 Pd31 O34 176.72(10) . . ?
C31 Pd31 N31 90.11(10) . . ?
C31 Pd31 N32 90.32(10) . . ?
C42 S31 C41 90.32(14) . . ?
C34 O32 C37 115.6(2) . . ?
C33 O33 C38 116.6(2) . . ?
C54 O34 Pd31 117.37(18) . . ?
C40 N31 Pd31 115.39(18) . . ?
C42 N31 Pd31 128.7(2) . . ?
C42 N31 C40 112.9(2) . . ?
C49 N32 Pd31 121.2(2) . . ?
C53 N32 Pd31 120.3(2) . . ?
C53 N32 C49 118.5(2) . . ?
C32 C31 Pd31 121.1(2) . . ?
C32 C31 C36 117.7(2) . . ?
C36 C31 Pd31 120.7(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
O33 C33 C32 123.6(3) . . ?
O33 C33 C34 116.1(3) . . ?
C32 C33 C34 120.2(3) . . ?
O32 C34 C33 115.6(3) . . ?
O32 C34 C35 125.2(3) . . ?
C35 C34 C33 119.2(3) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.4(3) . . ?
C31 C36 C39 122.6(3) . . ?
C35 C36 C39 116.9(3) . . ?
O32 C37 H37A 109.5 . . ?
O32 C37 H37B 109.5 . . ?
O32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O33 C38 H38A 109.5 . . ?
O33 C38 H38B 109.5 . . ?
O33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39 117.0 . . ?
C40 C39 C36 126.1(3) . . ?
C40 C39 H39 117.0 . . ?
N31 C40 C41 113.6(2) . . ?
C39 C40 N31 124.9(3) . . ?
C39 C40 C41 120.8(3) . . ?
O31 C41 S31 123.9(2) . . ?
O31 C41 C40 128.5(3) . . ?
C40 C41 S31 107.5(2) . . ?
N31 C42 S31 115.3(2) . . ?
N31 C42 C43 126.5(3) . . ?
C43 C42 S31 118.2(2) . . ?
C44 C43 C42 120.0(3) . . ?
C48 C43 C42 120.9(3) . . ?
C48 C43 C44 119.1(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
N32 C49 H49 119.0 . . ?
N32 C49 C50 122.0(3) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.0(3) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 H52 120.7 . . ?
N32 C53 C52 122.6(3) . . ?
N32 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
O34 C54 C55 113.4(3) . . ?
O35 C54 O34 130.7(3) . . ?
O35 C54 C55 116.0(3) . . ?
F31A C55 C54 108.4(3) . . ?
F31B C55 F32B 109.8(5) . . ?
F31B C55 F33B 105.6(5) . . ?
F31B C55 C54 117.7(4) . . ?
F32A C55 F31A 107.3(4) . . ?
F32A C55 F33A 108.5(5) . . ?
F32A C55 C54 116.7(4) . . ?
F32B C55 C54 111.9(3) . . ?
F33A C55 F31A 103.2(4) . . ?
F33A C55 C54 111.8(4) . . ?
F33B C55 F32B 101.6(4) . . ?
F33B C55 C54 108.7(4) . . ?
N61 Pd61 O64 91.71(9) . . ?
N62 Pd61 O64 85.05(9) . . ?
N62 Pd61 N61 174.75(10) . . ?
C61 Pd61 O64 174.25(10) . . ?
C61 Pd61 N61 90.72(11) . . ?
C61 Pd61 N62 92.14(11) . . ?
C72 S61 C71 89.77(14) . . ?
C64 O62 C67 116.4(2) . . ?
C63 O63 C68 118.2(2) . . ?
C84 O64 Pd61 115.36(19) . . ?
C70 N61 Pd61 116.98(18) . . ?
C72 N61 Pd61 126.4(2) . . ?
C72 N61 C70 113.0(2) . . ?
C79 N62 Pd61 122.9(2) . . ?
C83 N62 Pd61 118.5(2) . . ?
C83 N62 C79 118.2(3) . . ?
C62 C61 Pd61 121.1(2) . . ?
C62 C61 C66 117.6(3) . . ?
C66 C61 Pd61 120.5(2) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.9(3) . . ?
C63 C62 H62 119.1 . . ?
O63 C63 C62 124.7(3) . . ?
O63 C63 C64 115.1(3) . . ?
C62 C63 C64 120.1(3) . . ?
O62 C64 C63 114.8(3) . . ?
O62 C64 C65 126.1(3) . . ?
C65 C64 C63 119.1(3) . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 120.3(3) . . ?
C61 C66 C69 123.1(3) . . ?
C65 C66 C69 116.6(3) . . ?
O62 C67 H67A 109.5 . . ?
O62 C67 H67B 109.5 . . ?
O62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O63 C68 H68A 109.5 . . ?
O63 C68 H68B 109.5 . . ?
O63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69 116.7 . . ?
C70 C69 C66 126.6(3) . . ?
C70 C69 H69 116.7 . . ?
N61 C70 C71 113.4(2) . . ?
C69 C70 N61 124.6(3) . . ?
C69 C70 C71 121.7(3) . . ?
O61 C71 S61 122.8(2) . . ?
O61 C71 C70 129.7(3) . . ?
C70 C71 S61 107.5(2) . . ?
N61 C72 S61 116.1(2) . . ?
N61 C72 C73 125.9(3) . . ?
C73 C72 S61 118.0(2) . . ?
C74 C73 C72 120.4(3) . . ?
C78 C73 C72 120.7(3) . . ?
C78 C73 C74 118.9(3) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.2(3) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.1(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.3(3) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 H78 119.9 . . ?
C77 C78 C73 120.2(3) . . ?
C77 C78 H78 119.9 . . ?
N62 C79 H79 118.9 . . ?
N62 C79 C80 122.2(3) . . ?
C80 C79 H79 118.9 . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119.2(3) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 120.5 . . ?
C82 C81 C80 119.0(3) . . ?
C82 C81 H81 120.5 . . ?
C81 C82 H82 120.6 . . ?
C81 C82 C83 118.9(3) . . ?
C83 C82 H82 120.6 . . ?
N62 C83 C82 122.5(3) . . ?
N62 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
O64 C84 C85 112.2(3) . . ?
O65 C84 O64 130.7(3) . . ?
O65 C84 C85 117.1(3) . . ?
F61A C85 F62A 115.6(5) . . ?
F61A C85 F63A 99.7(4) . . ?
F61A C85 C84 115.2(4) . . ?
F61B C85 C84 105.4(4) . . ?
F62A C85 F63A 103.1(4) . . ?
F62A C85 C84 113.7(4) . . ?
F62B C85 F61B 101.6(6) . . ?
F62B C85 C84 114.0(5) . . ?
F63A C85 C84 107.3(3) . . ?
F63B C85 F61B 99.6(6) . . ?
F63B C85 F62B 114.1(7) . . ?
F63B C85 C84 118.8(5) . . ?
N1 Pd1 O4 91.39(9) . . ?
N2 Pd1 O4 86.97(9) . . ?
N2 Pd1 N1 173.41(10) . . ?
C1 Pd1 O4 176.55(10) . . ?
C1 Pd1 N1 90.32(11) . . ?
C1 Pd1 N2 91.00(10) . . ?
C12 S1 C11 90.33(14) . . ?
C4 O2 C8 116.0(2) . . ?
C3 O3 C7 117.6(2) . . ?
C24 O4 Pd1 116.75(18) . . ?
C10 N1 Pd1 115.39(18) . . ?
C12 N1 Pd1 128.2(2) . . ?
C12 N1 C10 113.3(2) . . ?
C19 N2 Pd1 118.3(2) . . ?
C23 N2 Pd1 122.70(19) . . ?
C23 N2 C19 118.6(3) . . ?
C2 C1 Pd1 121.8(2) . . ?
C2 C1 C6 118.1(2) . . ?
C6 C1 Pd1 119.3(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
O3 C3 C2 124.8(3) . . ?
O3 C3 C4 115.0(2) . . ?
C2 C3 C4 120.2(3) . . ?
O2 C4 C3 115.2(3) . . ?
O2 C4 C5 125.6(3) . . ?
C5 C4 C3 119.2(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 C9 122.9(3) . . ?
C5 C6 C9 116.6(2) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9 116.7 . . ?
C10 C9 C6 126.6(3) . . ?
C10 C9 H9 116.7 . . ?
N1 C10 C11 114.0(2) . . ?
C9 C10 N1 124.0(3) . . ?
C9 C10 C11 121.2(3) . . ?
O1 C11 S1 123.9(2) . . ?
O1 C11 C10 128.9(3) . . ?
C10 C11 S1 107.1(2) . . ?
N1 C12 S1 115.0(2) . . ?
N1 C12 C13 126.0(3) . . ?
C13 C12 S1 119.0(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 C18 119.0(3) . . ?
C18 C13 C12 120.4(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
N2 C19 H19 118.9 . . ?
N2 C19 C20 122.2(3) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.6 . . ?
N2 C23 C22 122.2(3) . . ?
N2 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
O4 C24 C25 112.4(3) . . ?
O5 C24 O4 130.3(3) . . ?
O5 C24 C25 117.2(3) . . ?
F1A C25 C24 114.2(3) . . ?
F1A C25 F3A 100.2(4) . . ?
F2A C25 C24 114.8(4) . . ?
F2A C25 F1A 111.5(4) . . ?
F2A C25 F3A 106.9(4) . . ?
F3A C25 C24 107.8(3) . . ?
F1B C25 C24 109.0(4) . . ?
F2B C25 C24 111.4(3) . . ?
F2B C25 F1B 108.0(4) . . ?
F3B C25 C24 116.6(4) . . ?
F3B C25 F1B 103.6(5) . . ?
F3B C25 F2B 107.7(5) . . ?
Cl4 C92 Cl5 110.01(19) . . ?
Cl4 C92 H92 108.6 . . ?
Cl5 C92 H92 108.6 . . ?
Cl6 C92 Cl4 111.5(2) . . ?
Cl6 C92 Cl5 109.46(19) . . ?
Cl6 C92 H92 108.6 . . ?
Cl1 C91 H91 108.5 . . ?
Cl2 C91 Cl1 110.5(2) . . ?
Cl2 C91 H91 108.5 . . ?
Cl3 C91 Cl1 110.7(2) . . ?
Cl3 C91 Cl2 110.0(2) . . ?
Cl3 C91 H91 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd31 O34 2.138(2) . ?
Pd31 N31 2.049(2) . ?
Pd31 N32 2.033(2) . ?
Pd31 C31 1.967(3) . ?
S31 C41 1.780(3) . ?
S31 C42 1.752(3) . ?
F31A C55 1.393(6) . ?
F31B C55 1.248(8) . ?
F32A C55 1.280(7) . ?
F32B C55 1.389(6) . ?
F33A C55 1.306(7) . ?
F33B C55 1.371(7) . ?
O31 C41 1.211(4) . ?
O32 C34 1.372(4) . ?
O32 C37 1.434(4) . ?
O33 C33 1.362(3) . ?
O33 C38 1.437(4) . ?
O34 C54 1.259(4) . ?
O35 C54 1.223(4) . ?
N31 C40 1.402(4) . ?
N31 C42 1.306(4) . ?
N32 C49 1.347(4) . ?
N32 C53 1.345(4) . ?
C31 C32 1.400(4) . ?
C31 C36 1.412(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(4) . ?
C33 C34 1.410(4) . ?
C34 C35 1.374(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.415(4) . ?
C36 C39 1.431(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.359(4) . ?
C40 C41 1.463(4) . ?
C42 C43 1.464(4) . ?
C43 C44 1.398(4) . ?
C43 C48 1.397(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.552(4) . ?
Pd61 O64 2.136(2) . ?
Pd61 N61 2.037(2) . ?
Pd61 N62 2.034(2) . ?
Pd61 C61 1.980(3) . ?
S61 C71 1.802(3) . ?
S61 C72 1.741(3) . ?
F61A C85 1.282(7) . ?
F61B C85 1.431(8) . ?
F62A C85 1.309(7) . ?
F62B C85 1.322(9) . ?
F63A C85 1.419(7) . ?
F63B C85 1.230(10) . ?
O61 C71 1.200(4) . ?
O62 C64 1.364(3) . ?
O62 C67 1.433(4) . ?
O63 C63 1.360(3) . ?
O63 C68 1.422(4) . ?
O64 C84 1.263(4) . ?
O65 C84 1.216(4) . ?
N61 C70 1.400(4) . ?
N61 C72 1.310(4) . ?
N62 C79 1.349(4) . ?
N62 C83 1.345(4) . ?
C61 C62 1.400(4) . ?
C61 C66 1.409(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(4) . ?
C63 C64 1.413(4) . ?
C64 C65 1.375(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.421(4) . ?
C66 C69 1.434(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.359(4) . ?
C70 C71 1.465(4) . ?
C72 C73 1.462(4) . ?
C73 C74 1.397(4) . ?
C73 C78 1.394(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(4) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.385(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.380(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.554(5) . ?
Pd1 O4 2.136(2) . ?
Pd1 N1 2.043(2) . ?
Pd1 N2 2.043(2) . ?
Pd1 C1 1.973(3) . ?
S1 C11 1.790(3) . ?
S1 C12 1.752(3) . ?
O1 C11 1.209(4) . ?
O2 C4 1.366(3) . ?
O2 C8 1.428(4) . ?
O3 C3 1.357(3) . ?
O3 C7 1.435(4) . ?
O4 C24 1.264(4) . ?
O5 C24 1.220(4) . ?
N1 C10 1.394(3) . ?
N1 C12 1.307(4) . ?
N2 C19 1.348(4) . ?
N2 C23 1.341(4) . ?
C1 C2 1.396(4) . ?
C1 C6 1.408(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 C4 1.417(4) . ?
C4 C5 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(4) . ?
C6 C9 1.430(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.364(4) . ?
C10 C11 1.458(4) . ?
C12 C13 1.459(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.557(4) . ?
C25 F1A 1.307(6) . ?
C25 F2A 1.301(7) . ?
C25 F3A 1.415(6) . ?
C25 F1B 1.355(7) . ?
C25 F2B 1.350(7) . ?
C25 F3B 1.259(8) . ?
Cl4 C92 1.760(4) . ?
Cl5 C92 1.772(4) . ?
Cl6 C92 1.750(3) . ?
C92 H92 1.0000 . ?
Cl1 C91 1.762(4) . ?
Cl2 C91 1.758(4) . ?
Cl3 C91 1.753(4) . ?
C91 H91 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd31 O34 C54 O35 -11.0(4) . . . . ?
Pd31 O34 C54 C55 169.46(19) . . . . ?
Pd31 N31 C40 C39 33.1(4) . . . . ?
Pd31 N31 C40 C41 -156.41(19) . . . . ?
Pd31 N31 C42 S31 153.57(15) . . . . ?
Pd31 N31 C42 C43 -27.8(4) . . . . ?
Pd31 N32 C49 C50 175.9(2) . . . . ?
Pd31 N32 C53 C52 -176.2(2) . . . . ?
Pd31 C31 C32 C33 -169.3(2) . . . . ?
Pd31 C31 C36 C35 167.2(2) . . . . ?
Pd31 C31 C36 C39 -16.7(4) . . . . ?
S31 C42 C43 C44 -15.5(4) . . . . ?
S31 C42 C43 C48 162.4(2) . . . . ?
O32 C34 C35 C36 -178.9(3) . . . . ?
O33 C33 C34 O32 0.4(4) . . . . ?
O33 C33 C34 C35 -179.7(3) . . . . ?
O34 C54 C55 F31A -124.9(3) . . . . ?
O34 C54 C55 F31B -155.3(6) . . . . ?
O34 C54 C55 F32A -3.8(6) . . . . ?
O34 C54 C55 F32B -26.7(5) . . . . ?
O34 C54 C55 F33A 122.0(4) . . . . ?
O34 C54 C55 F33B 84.8(5) . . . . ?
O35 C54 C55 F31A 55.4(4) . . . . ?
O35 C54 C55 F31B 25.1(7) . . . . ?
O35 C54 C55 F32A 176.6(5) . . . . ?
O35 C54 C55 F32B 153.7(4) . . . . ?
O35 C54 C55 F33A -57.6(5) . . . . ?
O35 C54 C55 F33B -94.9(5) . . . . ?
N31 C40 C41 S31 -3.2(3) . . . . ?
N31 C40 C41 O31 -179.9(3) . . . . ?
N31 C42 C43 C44 165.9(3) . . . . ?
N31 C42 C43 C48 -16.2(5) . . . . ?
N32 C49 C50 C51 0.1(5) . . . . ?
C31 C32 C33 O33 177.2(3) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C31 C36 C39 C40 -13.2(5) . . . . ?
C32 C31 C36 C35 -5.3(4) . . . . ?
C32 C31 C36 C39 170.8(3) . . . . ?
C32 C33 C34 O32 176.8(3) . . . . ?
C32 C33 C34 C35 -3.3(5) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C31 3.2(4) . . . . ?
C34 C35 C36 C39 -173.1(3) . . . . ?
C35 C36 C39 C40 163.0(3) . . . . ?
C36 C31 C32 C33 3.1(4) . . . . ?
C36 C39 C40 N31 2.6(5) . . . . ?
C36 C39 C40 C41 -167.2(3) . . . . ?
C37 O32 C34 C33 -176.2(3) . . . . ?
C37 O32 C34 C35 3.8(5) . . . . ?
C38 O33 C33 C32 8.4(5) . . . . ?
C38 O33 C33 C34 -175.4(3) . . . . ?
C39 C40 C41 S31 167.6(2) . . . . ?
C39 C40 C41 O31 -9.0(5) . . . . ?
C40 N31 C42 S31 -5.7(3) . . . . ?
C40 N31 C42 C43 173.0(3) . . . . ?
C41 S31 C42 N31 3.2(2) . . . . ?
C41 S31 C42 C43 -175.6(2) . . . . ?
C42 S31 C41 O31 177.0(3) . . . . ?
C42 S31 C41 C40 0.2(2) . . . . ?
C42 N31 C40 C39 -164.7(3) . . . . ?
C42 N31 C40 C41 5.8(3) . . . . ?
C42 C43 C44 C45 178.8(3) . . . . ?
C42 C43 C48 C47 179.3(3) . . . . ?
C43 C44 C45 C46 1.4(6) . . . . ?
C44 C43 C48 C47 -2.8(5) . . . . ?
C44 C45 C46 C47 -1.9(6) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
C46 C47 C48 C43 2.4(5) . . . . ?
C48 C43 C44 C45 0.9(5) . . . . ?
C49 N32 C53 C52 -0.1(4) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C50 C51 C52 C53 -0.4(5) . . . . ?
C51 C52 C53 N32 0.4(5) . . . . ?
C53 N32 C49 C50 -0.2(4) . . . . ?
Pd61 O64 C84 O65 -1.9(5) . . . . ?
Pd61 O64 C84 C85 178.5(2) . . . . ?
Pd61 N61 C70 C69 -31.1(4) . . . . ?
Pd61 N61 C70 C71 155.7(2) . . . . ?
Pd61 N61 C72 S61 -152.03(16) . . . . ?
Pd61 N61 C72 C73 29.6(4) . . . . ?
Pd61 N62 C79 C80 -173.4(2) . . . . ?
Pd61 N62 C83 C82 173.4(2) . . . . ?
Pd61 C61 C62 C63 166.2(2) . . . . ?
Pd61 C61 C66 C65 -164.8(2) . . . . ?
Pd61 C61 C66 C69 17.4(4) . . . . ?
S61 C72 C73 C74 22.4(4) . . . . ?
S61 C72 C73 C78 -155.6(2) . . . . ?
O62 C64 C65 C66 177.5(3) . . . . ?
O63 C63 C64 O62 1.3(4) . . . . ?
O63 C63 C64 C65 -179.0(3) . . . . ?
O64 C84 C85 F61A 46.5(5) . . . . ?
O64 C84 C85 F61B 93.8(4) . . . . ?
O64 C84 C85 F62A -176.9(4) . . . . ?
O64 C84 C85 F62B -155.6(6) . . . . ?
O64 C84 C85 F63A -63.5(4) . . . . ?
O64 C84 C85 F63B -16.6(7) . . . . ?
O65 C84 C85 F61A -133.2(5) . . . . ?
O65 C84 C85 F61B -85.9(5) . . . . ?
O65 C84 C85 F62A 3.5(6) . . . . ?
O65 C84 C85 F62B 24.7(7) . . . . ?
O65 C84 C85 F63A 116.9(4) . . . . ?
O65 C84 C85 F63B 163.8(6) . . . . ?
N61 C70 C71 S61 1.2(3) . . . . ?
N61 C70 C71 O61 179.8(3) . . . . ?
N61 C72 C73 C74 -159.3(3) . . . . ?
N61 C72 C73 C78 22.7(5) . . . . ?
N62 C79 C80 C81 0.6(5) . . . . ?
C61 C62 C63 O63 -177.6(3) . . . . ?
C61 C62 C63 C64 -0.7(4) . . . . ?
C61 C66 C69 C70 10.3(5) . . . . ?
C62 C61 C66 C65 5.4(4) . . . . ?
C62 C61 C66 C69 -172.5(3) . . . . ?
C62 C63 C64 O62 -176.0(3) . . . . ?
C62 C63 C64 C65 3.7(4) . . . . ?
C63 C64 C65 C66 -2.1(4) . . . . ?
C64 C65 C66 C61 -2.5(4) . . . . ?
C64 C65 C66 C69 175.5(3) . . . . ?
C65 C66 C69 C70 -167.6(3) . . . . ?
C66 C61 C62 C63 -3.8(4) . . . . ?
C66 C69 C70 N61 -1.7(5) . . . . ?
C66 C69 C70 C71 170.9(3) . . . . ?
C67 O62 C64 C63 174.9(3) . . . . ?
C67 O62 C64 C65 -4.8(5) . . . . ?
C68 O63 C63 C62 -3.1(4) . . . . ?
C68 O63 C63 C64 179.8(3) . . . . ?
C69 C70 C71 S61 -172.2(2) . . . . ?
C69 C70 C71 O61 6.4(5) . . . . ?
C70 N61 C72 S61 5.9(3) . . . . ?
C70 N61 C72 C73 -172.5(3) . . . . ?
C71 S61 C72 N61 -4.4(2) . . . . ?
C71 S61 C72 C73 174.1(2) . . . . ?
C72 S61 C71 O61 -177.1(3) . . . . ?
C72 S61 C71 C70 1.6(2) . . . . ?
C72 N61 C70 C69 168.7(3) . . . . ?
C72 N61 C70 C71 -4.5(3) . . . . ?
C72 C73 C74 C75 -179.6(3) . . . . ?
C72 C73 C78 C77 179.6(3) . . . . ?
C73 C74 C75 C76 0.4(6) . . . . ?
C74 C73 C78 C77 1.5(5) . . . . ?
C74 C75 C76 C77 0.6(6) . . . . ?
C75 C76 C77 C78 -0.5(5) . . . . ?
C76 C77 C78 C73 -0.5(5) . . . . ?
C78 C73 C74 C75 -1.5(5) . . . . ?
C79 N62 C83 C82 -0.2(4) . . . . ?
C79 C80 C81 C82 -0.8(5) . . . . ?
C80 C81 C82 C83 0.5(5) . . . . ?
C81 C82 C83 N62 0.0(5) . . . . ?
C83 N62 C79 C80 -0.1(4) . . . . ?
Pd1 O4 C24 O5 2.4(4) . . . . ?
Pd1 O4 C24 C25 -177.4(2) . . . . ?
Pd1 N1 C10 C9 -33.6(4) . . . . ?
Pd1 N1 C10 C11 156.23(19) . . . . ?
Pd1 N1 C12 S1 -154.29(16) . . . . ?
Pd1 N1 C12 C13 28.3(4) . . . . ?
Pd1 N2 C19 C20 171.8(2) . . . . ?
Pd1 N2 C23 C22 -171.8(2) . . . . ?
Pd1 C1 C2 C3 167.3(2) . . . . ?
Pd1 C1 C6 C5 -166.3(2) . . . . ?
Pd1 C1 C6 C9 18.1(4) . . . . ?
S1 C12 C13 C14 21.7(4) . . . . ?
S1 C12 C13 C18 -156.4(2) . . . . ?
O2 C4 C5 C6 -178.9(3) . . . . ?
O3 C3 C4 O2 -0.2(4) . . . . ?
O3 C3 C4 C5 -179.6(3) . . . . ?
O4 C24 C25 F1A 48.8(5) . . . . ?
O4 C24 C25 F2A 179.4(5) . . . . ?
O4 C24 C25 F3A -61.6(4) . . . . ?
O4 C24 C25 F1B 81.2(5) . . . . ?
O4 C24 C25 F2B -159.7(4) . . . . ?
O4 C24 C25 F3B -35.5(6) . . . . ?
O5 C24 C25 F1A -131.0(5) . . . . ?
O5 C24 C25 F2A -0.4(6) . . . . ?
O5 C24 C25 F3A 118.7(4) . . . . ?
O5 C24 C25 F1B -98.5(5) . . . . ?
O5 C24 C25 F2B 20.6(5) . . . . ?
O5 C24 C25 F3B 144.7(6) . . . . ?
N1 C10 C11 S1 3.8(3) . . . . ?
N1 C10 C11 O1 -179.5(3) . . . . ?
N1 C12 C13 C14 -161.1(3) . . . . ?
N1 C12 C13 C18 20.8(5) . . . . ?
N2 C19 C20 C21 -0.1(5) . . . . ?
C1 C2 C3 O3 -179.2(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C6 C9 C10 12.6(5) . . . . ?
C2 C1 C6 C5 3.9(4) . . . . ?
C2 C1 C6 C9 -171.6(3) . . . . ?
C2 C3 C4 O2 -179.8(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 C9 172.9(3) . . . . ?
C5 C6 C9 C10 -163.1(3) . . . . ?
C6 C1 C2 C3 -2.7(4) . . . . ?
C6 C9 C10 N1 -2.7(5) . . . . ?
C6 C9 C10 C11 166.8(3) . . . . ?
C7 O3 C3 C2 -1.0(4) . . . . ?
C7 O3 C3 C4 179.4(3) . . . . ?
C8 O2 C4 C3 177.2(3) . . . . ?
C8 O2 C4 C5 -3.4(4) . . . . ?
C9 C10 C11 S1 -166.6(2) . . . . ?
C9 C10 C11 O1 10.0(5) . . . . ?
C10 N1 C12 S1 4.6(3) . . . . ?
C10 N1 C12 C13 -172.8(3) . . . . ?
C11 S1 C12 N1 -1.9(2) . . . . ?
C11 S1 C12 C13 175.6(3) . . . . ?
C12 S1 C11 O1 -178.0(3) . . . . ?
C12 S1 C11 C10 -1.1(2) . . . . ?
C12 N1 C10 C9 164.7(3) . . . . ?
C12 N1 C10 C11 -5.5(4) . . . . ?
C12 C13 C14 C15 -179.4(4) . . . . ?
C12 C13 C18 C17 179.2(3) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C14 C13 C18 C17 1.1(5) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C18 C13 C14 C15 -1.3(6) . . . . ?
C19 N2 C23 C22 1.1(4) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C20 C21 C22 C23 -2.2(5) . . . . ?
C21 C22 C23 N2 0.7(5) . . . . ?
C23 N2 C19 C20 -1.4(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.227 0.048 0.271 163.4 62.4 '1 CHCl3'
2 0.227 0.952 0.729 163.4 63.5 '1 CHCl3'
