#------------------------------------------------------------------------------
#$Date: 2021-07-20 00:30:04 +0300 (Tue, 20 Jul 2021) $
#$Revision: 267643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518906.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_4518906
loop_
_publ_author_name
'Saint-Denis, Tyler G.'
'Lam, Nelson Y. S.'
'Chekshin, Nikita'
'Richardson, Paul F.'
'Chen, Jason S.'
'Elleraas, Jeff'
'Hesp, Kevin D.'
'Schmitt, Daniel C.'
'Lian, Yajing'
'Huh, Chan Woo'
'Yu, Jin-Quan'
_publ_section_title
;
 Mechanistic Study of Enantioselective Pd-Catalyzed C(sp3)--H Activation
 of Thioethers Involving Two Distinct Stereomodels
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              9738
_journal_page_last               9753
_journal_paper_doi               10.1021/acscatal.1c02808
_journal_year                    2021
_chemical_formula_moiety         'C64 H96 O8 Pd4 S4'
_chemical_formula_sum            'C64 H96 O8 Pd4 S4'
_chemical_formula_weight         1547.24
_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     dual
_audit_creation_date             2020-07-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                95.3590(10)
_cell_angle_beta                 97.3220(10)
_cell_angle_gamma                110.0590(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4226(5)
_cell_length_b                   10.7688(6)
_cell_length_c                   16.5741(9)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.23
_cell_volume                     1714.30(16)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.252
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.4910
_exptl_absorpt_correction_T_min  0.4554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0749 before and 0.0361 after correction. The Ratio of minimum to maximum transmission is 0.9277. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0216
_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)+(0.0272P)²+1.7451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6399
_reflns_number_total             7001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02808_si_005.cif
_cod_data_source_block           yu130
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1714.29(16)
_cod_database_code               4518906
_shelx_shelxl_version_number     2016/6
_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   0.889
_shelx_estimated_absorpt_t_min   0.817
_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. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C20(H20), C22(H22), C24(H24)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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
Pd1 Pd 0.63407(2) 0.45358(2) 0.59226(2) 0.01173(5) Uani 1 1 d . . . . .
Pd2 Pd 0.49155(2) 0.30583(2) 0.43489(2) 0.01110(5) Uani 1 1 d . . . . .
S1 S 0.47322(5) 0.52404(5) 0.64191(3) 0.01265(10) Uani 1 1 d . . . . .
S2 S 0.29173(5) 0.33956(5) 0.44608(3) 0.01231(10) Uani 1 1 d . . . . .
O1 O 0.55432(16) 0.26927(14) 0.63017(9) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.44435(15) 0.15220(14) 0.50562(9) 0.0167(3) Uani 1 1 d . . . . .
O3 O 0.79249(15) 0.40460(15) 0.55220(9) 0.0183(3) Uani 1 1 d . . . . .
O4 O 0.68237(15) 0.29244(14) 0.42619(9) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.4820(2) 0.1630(2) 0.58215(13) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.4374(3) 0.0370(2) 0.62026(14) 0.0237(5) Uani 1 1 d . . . . .
H2A H 0.346046 -0.022934 0.590990 0.036 Uiso 1 1 calc GR . . . .
H2B H 0.432128 0.059112 0.678177 0.036 Uiso 1 1 calc GR . . . .
H2C H 0.504795 -0.007205 0.616488 0.036 Uiso 1 1 calc GR . . . .
C3 C 0.7861(2) 0.3394(2) 0.48315(13) 0.0155(4) Uani 1 1 d . . . . .
C4 C 0.9160(2) 0.3176(2) 0.46692(15) 0.0232(5) Uani 1 1 d . . . . .
H4A H 0.967431 0.387309 0.436862 0.035 Uiso 1 1 calc GR . . . .
H4B H 0.891430 0.229779 0.433994 0.035 Uiso 1 1 calc GR . . . .
H4C H 0.973758 0.321629 0.519301 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.5629(2) 0.5943(2) 0.74423(12) 0.0138(4) Uani 1 1 d . . . . .
C6 C 0.5946(2) 0.5101(2) 0.79521(12) 0.0161(4) Uani 1 1 d . . . . .
H6 H 0.569982 0.417969 0.775080 0.019 Uiso 1 1 calc R . . . .
C7 C 0.6627(2) 0.5604(2) 0.87627(13) 0.0178(4) Uani 1 1 d . . . . .
C8 C 0.6959(2) 0.6961(2) 0.90316(13) 0.0169(4) Uani 1 1 d . . . . .
H8 H 0.742274 0.731584 0.958010 0.020 Uiso 1 1 calc R . . . .
C9 C 0.6637(2) 0.7823(2) 0.85268(12) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.5968(2) 0.7292(2) 0.77255(12) 0.0137(4) Uani 1 1 d . . . . .
H10 H 0.574004 0.785344 0.736820 0.016 Uiso 1 1 calc R . . . .
C11 C 0.7005(3) 0.4660(2) 0.93104(14) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.7965(3) 0.4070(2) 0.89180(15) 0.0256(5) Uani 1 1 d . . . . .
H12A H 0.751128 0.361084 0.836200 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.816185 0.343135 0.925196 0.038 Uiso 1 1 calc GR . . . .
H12C H 0.883375 0.478998 0.888929 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.5688(3) 0.3518(3) 0.93937(18) 0.0368(6) Uani 1 1 d . . . . .
H13A H 0.507512 0.388387 0.965395 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.593386 0.290891 0.973314 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.521150 0.303028 0.884731 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.7764(3) 0.5388(3) 1.01709(15) 0.0399(7) Uani 1 1 d . . . . .
H14A H 0.861964 0.611069 1.012374 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.799065 0.475540 1.049800 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.716644 0.576263 1.044085 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.7064(2) 0.9312(2) 0.88545(13) 0.0169(4) Uani 1 1 d . . . . .
C16 C 0.8647(2) 0.9923(2) 0.90979(15) 0.0255(5) Uani 1 1 d . . . . .
H16A H 0.895076 0.946160 0.952339 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.892606 1.087366 0.931121 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.907486 0.982227 0.861455 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.6386(2) 0.9474(2) 0.96080(14) 0.0237(5) Uani 1 1 d . . . . .
H17A H 0.537627 0.905463 0.945444 0.035 Uiso 1 1 calc GR . . . .
H17B H 0.663626 1.042678 0.980659 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.671270 0.904409 1.004398 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.6620(2) 1.0082(2) 0.82112(14) 0.0221(5) Uani 1 1 d . . . . .
H18A H 0.705761 1.000572 0.772865 0.033 Uiso 1 1 calc GR . . . .
H18B H 0.690960 1.102581 0.844543 0.033 Uiso 1 1 calc GR . . . .
H18C H 0.561020 0.970859 0.804747 0.033 Uiso 1 1 calc GR . . . .
C19 C 0.1583(2) 0.2316(2) 0.36608(12) 0.0129(4) Uani 1 1 d . . . . .
C20 C 0.1170(2) 0.0940(2) 0.36596(13) 0.0168(4) Uani 1 1 d . . . . .
H20 H 0.168523 0.058873 0.402721 0.020 Uiso 1 1 calc R . . . .
C21 C -0.0006(2) 0.0078(2) 0.31162(13) 0.0187(4) Uani 1 1 d . . . . .
C22 C -0.0740(2) 0.0646(2) 0.25992(13) 0.0183(4) Uani 1 1 d . . . . .
H22 H -0.154385 0.006859 0.223056 0.022 Uiso 1 1 calc R . . . .
C23 C -0.0351(2) 0.2020(2) 0.25980(12) 0.0147(4) Uani 1 1 d . . . . .
C24 C 0.0847(2) 0.2855(2) 0.31276(12) 0.0138(4) Uani 1 1 d . . . . .
H24 H 0.116189 0.379366 0.312461 0.017 Uiso 1 1 calc R . . . .
C25 C -0.0519(3) -0.1437(2) 0.31466(15) 0.0272(5) Uani 1 1 d . . . . .
C26 C -0.1168(3) -0.1681(3) 0.39234(19) 0.0370(6) Uani 1 1 d . U . . .
H26A H -0.045363 -0.125435 0.441060 0.056 Uiso 1 1 calc GR . . . .
H26B H -0.156701 -0.264474 0.393697 0.056 Uiso 1 1 calc GR . . . .
H26C H -0.189877 -0.130153 0.391949 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.0669(3) -0.1952(3) 0.3181(2) 0.0418(7) Uani 1 1 d . U . . .
H27A H 0.106511 -0.182740 0.267558 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.032418 -0.290510 0.323219 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.138439 -0.145739 0.365616 0.063 Uiso 1 1 calc GR . . . .
C28 C -0.1678(4) -0.2226(3) 0.2419(2) 0.0657(11) Uani 1 1 d . U . . .
H28A H -0.243819 -0.188394 0.240891 0.099 Uiso 1 1 calc GR . . . .
H28B H -0.202365 -0.317399 0.248194 0.099 Uiso 1 1 calc GR . . . .
H28C H -0.131194 -0.212142 0.190365 0.099 Uiso 1 1 calc GR . . . .
C29 C -0.1219(2) 0.2586(2) 0.20269(13) 0.0192(4) Uani 1 1 d . . . . .
C30 C -0.2767(2) 0.1859(3) 0.20205(17) 0.0317(6) Uani 1 1 d . . . . .
H30A H -0.330353 0.227686 0.168673 0.048 Uiso 1 1 calc GR . . . .
H30B H -0.295588 0.191739 0.258440 0.048 Uiso 1 1 calc GR . . . .
H30C H -0.303396 0.091846 0.178610 0.048 Uiso 1 1 calc GR . . . .
C31 C -0.0891(3) 0.4080(2) 0.23014(14) 0.0252(5) Uani 1 1 d . . . . .
H31A H -0.105645 0.421509 0.286633 0.038 Uiso 1 1 calc GR . . . .
H31B H -0.148964 0.439567 0.193539 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.008190 0.458245 0.227772 0.038 Uiso 1 1 calc GR . . . .
C32 C -0.0895(3) 0.2377(2) 0.11582(14) 0.0251(5) Uani 1 1 d . . . . .
H32A H 0.009439 0.284878 0.116256 0.038 Uiso 1 1 calc GR . . . .
H32B H -0.143990 0.272837 0.077925 0.038 Uiso 1 1 calc GR . . . .
H32C H -0.113449 0.142031 0.097763 0.038 Uiso 1 1 calc GR . . . .
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'
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
S1 Pd1 Pd2 103.230(14) . . ?
S1 Pd1 S2 83.256(18) . 2_666 ?
S2 Pd1 Pd2 97.910(14) 2_666 . ?
O1 Pd1 Pd2 82.77(4) . . ?
O1 Pd1 S1 92.33(4) . . ?
O1 Pd1 S2 175.58(4) . 2_666 ?
O3 Pd1 Pd2 80.76(4) . . ?
O3 Pd1 S1 175.18(4) . . ?
O3 Pd1 S2 93.57(4) . 2_666 ?
O3 Pd1 O1 90.86(6) . . ?
S1 Pd2 Pd1 100.000(14) 2_666 . ?
S2 Pd2 Pd1 94.792(14) . . ?
S2 Pd2 S1 83.400(18) . 2_666 ?
O2 Pd2 Pd1 80.52(4) . . ?
O2 Pd2 S1 175.45(4) . 2_666 ?
O2 Pd2 S2 92.05(4) . . ?
O4 Pd2 Pd1 82.60(4) . . ?
O4 Pd2 S1 92.98(4) . 2_666 ?
O4 Pd2 S2 175.13(4) . . ?
O4 Pd2 O2 91.57(6) . . ?
Pd1 S1 Pd2 93.577(18) . 2_666 ?
C5 S1 Pd1 99.65(7) . . ?
C5 S1 Pd2 107.70(7) . 2_666 ?
Pd2 S2 Pd1 94.146(19) . 2_666 ?
C19 S2 Pd1 107.62(7) . 2_666 ?
C19 S2 Pd2 109.07(7) . . ?
C1 O1 Pd1 123.89(14) . . ?
C1 O2 Pd2 126.28(13) . . ?
C3 O3 Pd1 126.13(14) . . ?
C3 O4 Pd2 123.83(13) . . ?
O1 C1 C2 116.50(19) . . ?
O2 C1 O1 126.51(19) . . ?
O2 C1 C2 116.99(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 116.72(19) . . ?
O4 C3 O3 126.62(19) . . ?
O4 C3 C4 116.66(19) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S1 118.22(15) . . ?
C6 C5 C10 120.95(19) . . ?
C10 C5 S1 120.82(16) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.13(19) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C11 119.28(19) . . ?
C8 C7 C6 117.83(19) . . ?
C8 C7 C11 122.88(19) . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.73(19) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C15 120.09(18) . . ?
C10 C9 C8 117.95(19) . . ?
C10 C9 C15 121.94(18) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.41(19) . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C7 109.65(18) . . ?
C13 C11 C7 109.7(2) . . ?
C13 C11 C12 108.8(2) . . ?
C13 C11 C14 108.9(2) . . ?
C14 C11 C7 112.02(19) . . ?
C14 C11 C12 107.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 C16 109.04(17) . . ?
C9 C15 C17 109.56(17) . . ?
C16 C15 C17 109.75(18) . . ?
C18 C15 C9 112.12(17) . . ?
C18 C15 C16 108.13(19) . . ?
C18 C15 C17 108.20(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S2 118.61(16) . . ?
C24 C19 S2 119.57(15) . . ?
C24 C19 C20 121.16(18) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.90(19) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C25 120.2(2) . . ?
C22 C21 C20 117.80(19) . . ?
C22 C21 C25 121.86(19) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.10(19) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C29 120.67(18) . . ?
C24 C23 C22 117.95(19) . . ?
C24 C23 C29 121.38(18) . . ?
C19 C24 C23 120.03(18) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C21 107.7(2) . . ?
C26 C25 C28 106.0(2) . . ?
C27 C25 C21 111.2(2) . . ?
C27 C25 C26 109.2(2) . . ?
C27 C25 C28 110.6(3) . . ?
C28 C25 C21 111.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C31 111.90(17) . . ?
C30 C29 C23 110.51(19) . . ?
C30 C29 C31 107.41(19) . . ?
C30 C29 C32 109.58(19) . . ?
C32 C29 C23 107.76(17) . . ?
C32 C29 C31 109.67(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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
Pd1 Pd2 2.8560(2) . ?
Pd1 S1 2.2740(5) . ?
Pd1 S2 2.2742(5) 2_666 ?
Pd1 O1 2.0639(14) . ?
Pd1 O3 2.0632(14) . ?
Pd2 S1 2.2815(5) 2_666 ?
Pd2 S2 2.2602(5) . ?
Pd2 O2 2.0746(14) . ?
Pd2 O4 2.0647(14) . ?
S1 C5 1.787(2) . ?
S2 C19 1.782(2) . ?
O1 C1 1.264(3) . ?
O2 C1 1.261(3) . ?
O3 C3 1.267(3) . ?
O4 C3 1.262(3) . ?
C1 C2 1.502(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.503(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.387(3) . ?
C5 C10 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(3) . ?
C7 C8 1.395(3) . ?
C7 C11 1.539(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 C10 1.388(3) . ?
C9 C15 1.534(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.534(3) . ?
C11 C13 1.528(4) . ?
C11 C14 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.534(3) . ?
C15 C17 1.536(3) . ?
C15 C18 1.530(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.393(3) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(3) . ?
C21 C22 1.395(3) . ?
C21 C25 1.540(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(3) . ?
C23 C24 1.393(3) . ?
C23 C29 1.534(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.532(4) . ?
C25 C27 1.517(4) . ?
C25 C28 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(3) . ?
C29 C31 1.536(3) . ?
C29 C32 1.534(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
