#------------------------------------------------------------------------------
#$Date: 2017-09-02 05:53:12 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/40/7044081.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_7044081
loop_
_publ_author_name
'Chen, Jishi'
'Pan, Yanze'
'Wang, Zonghua'
'Zhao, Peng'
_publ_section_title
;
 The fluorescence properties of tiara like structural thiolated palladium
 clusters
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02836A
_journal_year                    2017
_chemical_formula_sum            'C51 H60 O Pd3 S6'
_chemical_formula_weight         1200.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.222(3)
_cell_angle_beta                 99.280(2)
_cell_angle_gamma                90.295(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3964(2)
_cell_length_b                   12.8541(4)
_cell_length_c                   18.4749(6)
_cell_measurement_reflns_used    11662
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      69.8450
_cell_measurement_theta_min      3.9250
_cell_volume                     2586.28(13)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      289(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20139
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.910
_diffrn_reflns_theta_min         3.935
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8909
_reflns_number_total             9547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02836a2.cif
_cod_data_source_block           shelxl
_cod_database_code               7044081
_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_min   0.129
_shelx_estimated_absorpt_t_max   0.180
_shelxl_version_number           2013-4
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
Pd2 Pd 0.05994(2) 0.22565(2) 0.01130(2) 0.03614(10) Uani 1 1 d . .
Pd3 Pd -0.20679(2) 0.14702(2) -0.05400(2) 0.03539(10) Uani 1 1 d . .
Pd1 Pd 0.27077(2) 0.08797(2) 0.06626(2) 0.03566(10) Uani 1 1 d . .
S4 S -0.06375(9) 0.22405(8) -0.10227(5) 0.0396(2) Uani 1 1 d . .
S3 S -0.11623(8) 0.26851(8) 0.05893(5) 0.0388(2) Uani 1 1 d . .
S1 S 0.19165(9) 0.24661(8) 0.12485(5) 0.0403(2) Uani 1 1 d . .
S6 S -0.26655(9) 0.00482(8) -0.15953(5) 0.0391(2) Uani 1 1 d . .
S2 S 0.22526(9) 0.15602(8) -0.03960(5) 0.0398(2) Uani 1 1 d . .
S5 S -0.35643(8) 0.06849(8) -0.01015(5) 0.0377(2) Uani 1 1 d . .
C41 C -0.4201(4) 0.0257(4) -0.1986(2) 0.0487(10) Uani 1 1 d . .
H41A H -0.4535 -0.0394 -0.2353 0.058 Uiso 1 1 calc R U
H41B H -0.4671 0.0403 -0.1582 0.058 Uiso 1 1 calc R U
C1 C 0.1167(4) 0.2316(4) 0.2022(2) 0.0455(9) Uani 1 1 d . .
H1A H 0.0545 0.2827 0.2084 0.055 Uiso 1 1 calc R U
H1B H 0.0800 0.1598 0.1904 0.055 Uiso 1 1 calc R U
C33 C -0.3313(4) 0.1015(3) 0.0926(2) 0.0419(9) Uani 1 1 d . .
H33A H -0.3661 0.0448 0.1098 0.050 Uiso 1 1 calc R U
H33B H -0.2465 0.1078 0.1118 0.050 Uiso 1 1 calc R U
C26 C 0.0727(4) 0.1961(4) -0.2123(2) 0.0462(9) Uani 1 1 d . .
H26A H 0.0264 0.2470 -0.2345 0.055 Uiso 1 1 calc R U
H26B H 0.1305 0.2370 -0.1704 0.055 Uiso 1 1 calc R U
C43 C -0.3551(5) 0.1062(4) -0.2994(3) 0.0546(11) Uani 1 1 d . .
C17 C -0.1422(4) 0.4036(4) 0.0460(3) 0.0503(10) Uani 1 1 d . .
H17A H -0.1521 0.4008 -0.0076 0.060 Uiso 1 1 calc R U
H17B H -0.2156 0.4277 0.0635 0.060 Uiso 1 1 calc R U
C9 C 0.3181(4) 0.2735(4) -0.0367(3) 0.0479(9) Uani 1 1 d . .
H9A H 0.2683 0.3294 -0.0497 0.057 Uiso 1 1 calc R U
H9B H 0.3622 0.3013 0.0141 0.057 Uiso 1 1 calc R U
C10 C 0.4046(4) 0.2426(4) -0.0925(3) 0.0522(10) Uani 1 1 d . .
H10A H 0.4681 0.2034 -0.0714 0.063 Uiso 1 1 calc R U
H10B H 0.3631 0.1955 -0.1391 0.063 Uiso 1 1 calc R U
C11 C 0.4576(4) 0.3395(4) -0.1101(3) 0.0477(10) Uani 1 1 d . .
C19 C -0.0133(5) 0.5026(4) 0.1726(3) 0.0526(11) Uani 1 1 d . .
C18 C -0.0411(5) 0.4847(4) 0.0883(3) 0.0551(11) Uani 1 1 d . .
H18A H 0.0305 0.4619 0.0679 0.066 Uiso 1 1 calc R U
H18B H -0.0598 0.5533 0.0772 0.066 Uiso 1 1 calc R U
C13 C 0.6185(5) 0.4683(5) -0.0950(4) 0.0670(14) Uani 1 1 d . .
H13 H 0.6950 0.4952 -0.0722 0.080 Uiso 1 1 calc R U
C42 C -0.4272(5) 0.1186(4) -0.2364(3) 0.0551(11) Uani 1 1 d . .
H42A H -0.5099 0.1259 -0.2567 0.066 Uiso 1 1 calc R U
H42B H -0.4001 0.1843 -0.1982 0.066 Uiso 1 1 calc R U
C25 C -0.0103(4) 0.1317(4) -0.1812(2) 0.0455(9) Uani 1 1 d . .
H25A H 0.0319 0.0746 -0.1638 0.055 Uiso 1 1 calc R U
H25B H -0.0768 0.0996 -0.2203 0.055 Uiso 1 1 calc R U
C36 C -0.2516(5) 0.2698(5) 0.2476(3) 0.0619(13) Uani 1 1 d . .
H36 H -0.1869 0.2620 0.2221 0.074 Uiso 1 1 calc R U
C2 C 0.2062(4) 0.2508(4) 0.2755(2) 0.0543(11) Uani 1 1 d . .
H2A H 0.2640 0.1955 0.2701 0.065 Uiso 1 1 calc R U
H2B H 0.2485 0.3195 0.2838 0.065 Uiso 1 1 calc R U
C3 C 0.1498(5) 0.2506(5) 0.3441(3) 0.0600(13) Uani 1 1 d . .
C32 C 0.1998(5) 0.0407(5) -0.2599(3) 0.0575(12) Uani 1 1 d . .
H32 H 0.1969 0.0182 -0.2161 0.069 Uiso 1 1 calc R U
C48 C -0.2743(6) 0.1847(5) -0.2998(3) 0.0706(15) Uani 1 1 d . .
H48 H -0.2644 0.2475 -0.2611 0.085 Uiso 1 1 calc R U
C27 C 0.1390(4) 0.1302(4) -0.2711(3) 0.0477(10) Uani 1 1 d . .
C12 C 0.5704(5) 0.3809(5) -0.0762(3) 0.0610(12) Uani 1 1 d . .
H12 H 0.6145 0.3503 -0.0406 0.073 Uiso 1 1 calc R U
C16 C 0.3944(5) 0.3889(6) -0.1623(4) 0.0773(18) Uani 1 1 d . .
H16 H 0.3179 0.3625 -0.1855 0.093 Uiso 1 1 calc R U
C40 C -0.4601(5) 0.2576(5) 0.2470(3) 0.0627(13) Uani 1 1 d . .
H40 H -0.5376 0.2422 0.2210 0.075 Uiso 1 1 calc R U
C31 C 0.2646(5) -0.0157(5) -0.3128(3) 0.0669(14) Uani 1 1 d . .
H31 H 0.3037 -0.0761 -0.3045 0.080 Uiso 1 1 calc R U
C34 C -0.3879(4) 0.2073(4) 0.1222(3) 0.0485(10) Uani 1 1 d . .
H34A H -0.3564 0.2621 0.1017 0.058 Uiso 1 1 calc R U
H34B H -0.4730 0.1989 0.1042 0.058 Uiso 1 1 calc R U
C28 C 0.1455(6) 0.1620(6) -0.3364(3) 0.0712(16) Uani 1 1 d . .
H28 H 0.1052 0.2215 -0.3456 0.085 Uiso 1 1 calc R U
C23 C -0.0715(8) 0.5244(6) 0.2950(4) 0.091(2) Uani 1 1 d . .
H23 H -0.1310 0.5232 0.3239 0.109 Uiso 1 1 calc R U
C15 C 0.4421(6) 0.4756(7) -0.1803(4) 0.087(2) Uani 1 1 d . .
H15 H 0.3979 0.5074 -0.2153 0.105 Uiso 1 1 calc R U
C47 C -0.2069(7) 0.1722(7) -0.3572(4) 0.086(2) Uani 1 1 d . .
H47 H -0.1528 0.2269 -0.3567 0.104 Uiso 1 1 calc R U
C35 C -0.3660(4) 0.2445(4) 0.2072(3) 0.0467(9) Uani 1 1 d . .
C22 C 0.0434(10) 0.5473(7) 0.3294(4) 0.106(3) Uani 1 1 d . .
H22 H 0.0623 0.5651 0.3820 0.127 Uiso 1 1 calc R U
C21 C 0.1300(8) 0.5441(6) 0.2872(5) 0.096(2) Uani 1 1 d . .
H21 H 0.2090 0.5558 0.3109 0.115 Uiso 1 1 calc R U
C8 C 0.0774(7) 0.1639(7) 0.3460(4) 0.088(2) Uani 1 1 d . .
H8 H 0.0637 0.1049 0.3043 0.105 Uiso 1 1 calc R U
C14 C 0.5547(5) 0.5151(5) -0.1467(4) 0.0698(15) Uani 1 1 d . .
H14 H 0.5877 0.5735 -0.1590 0.084 Uiso 1 1 calc R U
C39 C -0.4404(7) 0.2929(6) 0.3245(4) 0.0822(19) Uani 1 1 d . .
H39 H -0.5045 0.3014 0.3505 0.099 Uiso 1 1 calc R U
C20 C 0.1033(6) 0.5238(5) 0.2089(4) 0.0721(15) Uani 1 1 d . .
H20 H 0.1639 0.5245 0.1808 0.087 Uiso 1 1 calc R U
C29 C 0.2120(7) 0.1055(7) -0.3888(4) 0.092(2) Uani 1 1 d . .
H29 H 0.2161 0.1283 -0.4324 0.111 Uiso 1 1 calc R U
C38 C -0.3256(7) 0.3159(7) 0.3641(3) 0.089(2) Uani 1 1 d . .
H38 H -0.3121 0.3377 0.4168 0.107 Uiso 1 1 calc R U
C7 C 0.0255(8) 0.1645(10) 0.4088(5) 0.112(3) Uani 1 1 d . .
H7 H -0.0233 0.1066 0.4094 0.134 Uiso 1 1 calc R U
C44 C -0.3685(7) 0.0141(6) -0.3582(4) 0.084(2) Uani 1 1 d . .
H44 H -0.4243 -0.0396 -0.3596 0.101 Uiso 1 1 calc R U
C30 C 0.2715(6) 0.0171(6) -0.3775(4) 0.0787(18) Uani 1 1 d . .
H30 H 0.3157 -0.0200 -0.4129 0.094 Uiso 1 1 calc R U
C6 C 0.0469(10) 0.2508(11) 0.4697(5) 0.126(4) Uani 1 1 d . .
H6 H 0.0152 0.2495 0.5128 0.151 Uiso 1 1 calc R U
C24 C -0.1006(6) 0.5027(5) 0.2166(4) 0.0687(14) Uani 1 1 d . .
H24 H -0.1798 0.4882 0.1935 0.082 Uiso 1 1 calc R U
C46 C -0.2189(8) 0.0805(8) -0.4144(4) 0.098(2) Uani 1 1 d . .
H46 H -0.1727 0.0722 -0.4524 0.118 Uiso 1 1 calc R U
C37 C -0.2333(7) 0.3066(6) 0.3256(4) 0.0802(18) Uani 1 1 d . .
H37 H -0.1564 0.3251 0.3520 0.096 Uiso 1 1 calc R U
C5 C 0.1134(11) 0.3391(10) 0.4694(5) 0.125(4) Uani 1 1 d . .
H5 H 0.1233 0.3993 0.5103 0.150 Uiso 1 1 calc R U
C45 C -0.2999(9) 0.0008(8) -0.4152(4) 0.107(3) Uani 1 1 d . .
H45 H -0.3088 -0.0621 -0.4538 0.128 Uiso 1 1 calc R U
C4 C 0.1661(9) 0.3362(7) 0.4059(4) 0.100(3) Uani 1 1 d . .
H4 H 0.2142 0.3948 0.4057 0.120 Uiso 1 1 calc R U
O1 O 0.3700(11) 0.6036(11) 0.4407(7) 0.212(5) Uani 1 1 d . U
C50 C 0.4582(14) 0.6492(12) 0.4362(9) 0.157(5) Uani 1 1 d D U
C51 C 0.4875(14) 0.7605(12) 0.4794(9) 0.191(6) Uani 1 1 d D U
H51A H 0.4357 0.7805 0.5163 0.287 Uiso 1 1 calc R U
H51B H 0.4773 0.8070 0.4457 0.287 Uiso 1 1 calc R U
H51C H 0.5686 0.7669 0.5048 0.287 Uiso 1 1 calc R U
C49 C 0.5327(19) 0.609(2) 0.3810(13) 0.320(14) Uani 1 1 d D U
H49A H 0.5085 0.5354 0.3557 0.479 Uiso 1 1 calc R U
H49B H 0.6140 0.6123 0.4057 0.479 Uiso 1 1 calc R U
H49C H 0.5256 0.6513 0.3446 0.479 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
S2 Pd2 S4 97.57(3) . .
S2 Pd2 S1 82.23(3) . .
S4 Pd2 S1 173.48(4) . .
S2 Pd2 S3 171.33(4) . .
S4 Pd2 S3 81.69(3) . .
S1 Pd2 S3 99.49(3) . .
S2 Pd2 Pd3 125.84(3) . .
S4 Pd2 Pd3 46.94(2) . .
S1 Pd2 Pd3 137.81(3) . .
S3 Pd2 Pd3 48.12(2) . .
S2 Pd2 Pd1 46.79(2) . .
S4 Pd2 Pd1 136.49(3) . .
S1 Pd2 Pd1 46.87(2) . .
S3 Pd2 Pd1 129.33(3) . .
Pd3 Pd2 Pd1 127.363(12) . .
S4 Pd3 S5 177.59(3) . .
S4 Pd3 S6 97.22(4) . .
S5 Pd3 S6 81.07(3) . .
S4 Pd3 S3 81.69(3) . .
S5 Pd3 S3 100.32(3) . .
S6 Pd3 S3 168.62(4) . .
S4 Pd3 Pd1 130.86(3) . 2
S5 Pd3 Pd1 48.97(2) . 2
S6 Pd3 Pd1 49.16(2) . 2
S3 Pd3 Pd1 123.88(3) . 2
S4 Pd3 Pd2 47.49(2) . .
S5 Pd3 Pd2 134.91(3) . .
S6 Pd3 Pd2 124.27(3) . .
S3 Pd3 Pd2 47.58(2) . .
Pd1 Pd3 Pd2 116.541(12) 2 .
S2 Pd1 S1 82.56(3) . .
S2 Pd1 S5 98.22(3) . 2
S1 Pd1 S5 177.98(4) . 2
S2 Pd1 S6 164.45(4) . 2
S1 Pd1 S6 98.67(4) . 2
S5 Pd1 S6 81.08(3) 2 2
S2 Pd1 Pd3 119.47(3) . 2
S1 Pd1 Pd3 132.06(3) . 2
S5 Pd1 Pd3 49.08(2) 2 2
S6 Pd1 Pd3 49.06(2) 2 2
S2 Pd1 Pd2 46.98(3) . .
S1 Pd1 Pd2 47.08(2) . .
S5 Pd1 Pd2 134.62(3) 2 .
S6 Pd1 Pd2 124.09(3) 2 .
Pd3 Pd1 Pd2 116.096(11) 2 .
C25 S4 Pd3 113.59(14) . .
C25 S4 Pd2 110.21(15) . .
Pd3 S4 Pd2 85.57(3) . .
C17 S3 Pd2 103.27(16) . .
C17 S3 Pd3 106.74(16) . .
Pd2 S3 Pd3 84.30(3) . .
C1 S1 Pd1 112.51(15) . .
C1 S1 Pd2 112.28(15) . .
Pd1 S1 Pd2 86.05(3) . .
C41 S6 Pd3 107.32(16) . .
C41 S6 Pd1 108.23(15) . 2
Pd3 S6 Pd1 81.79(3) . 2
C9 S2 Pd1 113.97(15) . .
C9 S2 Pd2 104.84(15) . .
Pd1 S2 Pd2 86.22(3) . .
C33 S5 Pd1 114.45(14) . 2
C33 S5 Pd3 110.78(14) . .
Pd1 S5 Pd3 81.95(3) 2 .
C42 C41 S6 111.7(3) . .
C42 C41 H41A 109.3 . .
S6 C41 H41A 109.3 . .
C42 C41 H41B 109.3 . .
S6 C41 H41B 109.3 . .
H41A C41 H41B 107.9 . .
C2 C1 S1 109.9(3) . .
C2 C1 H1A 109.7 . .
S1 C1 H1A 109.7 . .
C2 C1 H1B 109.7 . .
S1 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
C34 C33 S5 109.3(3) . .
C34 C33 H33A 109.8 . .
S5 C33 H33A 109.8 . .
C34 C33 H33B 109.8 . .
S5 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
C27 C26 C25 115.1(4) . .
C27 C26 H26A 108.5 . .
C25 C26 H26A 108.5 . .
C27 C26 H26B 108.5 . .
C25 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C48 C43 C44 118.1(6) . .
C48 C43 C42 121.2(5) . .
C44 C43 C42 120.7(5) . .
C18 C17 S3 112.8(3) . .
C18 C17 H17A 109.0 . .
S3 C17 H17A 109.0 . .
C18 C17 H17B 109.0 . .
S3 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C10 C9 S2 109.7(3) . .
C10 C9 H9A 109.7 . .
S2 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
S2 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C11 C10 C9 112.2(4) . .
C11 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C12 C11 C16 117.8(5) . .
C12 C11 C10 121.4(4) . .
C16 C11 C10 120.8(5) . .
C20 C19 C24 117.9(6) . .
C20 C19 C18 119.4(5) . .
C24 C19 C18 122.6(5) . .
C19 C18 C17 117.3(4) . .
C19 C18 H18A 108.0 . .
C17 C18 H18A 108.0 . .
C19 C18 H18B 108.0 . .
C17 C18 H18B 108.0 . .
H18A C18 H18B 107.2 . .
C14 C13 C12 120.7(5) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C43 C42 C41 114.3(4) . .
C43 C42 H42A 108.7 . .
C41 C42 H42A 108.7 . .
C43 C42 H42B 108.7 . .
C41 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
C26 C25 S4 107.6(3) . .
C26 C25 H25A 110.2 . .
S4 C25 H25A 110.2 . .
C26 C25 H25B 110.2 . .
S4 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
C37 C36 C35 120.3(6) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C3 C2 C1 113.4(4) . .
C3 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C4 C3 C8 117.6(6) . .
C4 C3 C2 121.1(6) . .
C8 C3 C2 121.2(5) . .
C31 C32 C27 121.3(5) . .
C31 C32 H32 119.4 . .
C27 C32 H32 119.4 . .
C43 C48 C47 120.9(6) . .
C43 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C28 C27 C32 118.0(5) . .
C28 C27 C26 119.8(5) . .
C32 C27 C26 122.1(4) . .
C11 C12 C13 120.3(5) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C15 C16 C11 121.7(6) . .
C15 C16 H16 119.1 . .
C11 C16 H16 119.1 . .
C39 C40 C35 120.8(6) . .
C39 C40 H40 119.6 . .
C35 C40 H40 119.6 . .
C30 C31 C32 120.3(6) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C35 C34 C33 113.2(4) . .
C35 C34 H34A 108.9 . .
C33 C34 H34A 108.9 . .
C35 C34 H34B 108.9 . .
C33 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
C27 C28 C29 120.2(6) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C22 C23 C24 120.2(7) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C14 C15 C16 119.7(6) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C46 C47 C48 120.8(7) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C40 C35 C36 118.2(5) . .
C40 C35 C34 120.7(5) . .
C36 C35 C34 121.1(4) . .
C21 C22 C23 119.7(7) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C21 C20 121.2(7) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C7 C8 C3 120.9(8) . .
C7 C8 H8 119.5 . .
C3 C8 H8 119.5 . .
C13 C14 C15 119.7(6) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C40 C39 C38 120.4(6) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C19 C20 C21 120.1(7) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C30 C29 C28 121.5(6) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C37 C38 C39 119.3(6) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C6 C7 C8 119.1(10) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C43 C44 C45 121.1(7) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C29 C30 C31 118.7(6) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C7 C6 C5 122.0(8) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C19 C24 C23 120.8(6) . .
C19 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C47 C46 C45 119.2(7) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C38 C37 C36 120.9(6) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C6 C5 C4 117.8(9) . .
C6 C5 H5 121.1 . .
C4 C5 H5 121.1 . .
C46 C45 C44 119.9(7) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C3 C4 C5 122.4(9) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
O1 C50 C49 123.8(18) . .
O1 C50 C51 120.8(16) . .
C49 C50 C51 114.7(17) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd2 S2 2.3260(10) .
Pd2 S4 2.3269(9) .
Pd2 S1 2.3300(10) .
Pd2 S3 2.3348(10) .
Pd2 Pd3 3.1470(4) .
Pd2 Pd1 3.1743(4) .
Pd3 S4 2.3063(10) .
Pd3 S5 2.3266(10) .
Pd3 S6 2.3267(10) .
Pd3 S3 2.3548(10) .
Pd3 Pd1 3.0487(4) 2
Pd1 S2 2.3188(10) .
Pd1 S1 2.3221(10) .
Pd1 S5 2.3226(10) 2
Pd1 S6 2.3302(9) 2
Pd1 Pd3 3.0487(4) 2
S4 C25 1.830(4) .
S3 C17 1.829(5) .
S1 C1 1.827(4) .
S6 C41 1.829(4) .
S6 Pd1 2.3303(9) 2
S2 C9 1.825(5) .
S5 C33 1.814(4) .
S5 Pd1 2.3226(10) 2
C41 C42 1.521(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C1 C2 1.524(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C33 C34 1.524(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C26 C27 1.512(6) .
C26 C25 1.521(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C43 C48 1.365(8) .
C43 C44 1.385(8) .
C43 C42 1.509(7) .
C17 C18 1.525(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C9 C10 1.523(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.509(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.378(7) .
C11 C16 1.389(7) .
C19 C20 1.381(8) .
C19 C24 1.384(8) .
C19 C18 1.497(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C13 C14 1.365(9) .
C13 C12 1.389(8) .
C13 H13 0.9300 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C36 C37 1.382(8) .
C36 C35 1.389(7) .
C36 H36 0.9300 .
C2 C3 1.511(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.364(9) .
C3 C8 1.394(10) .
C32 C31 1.385(8) .
C32 C27 1.387(7) .
C32 H32 0.9300 .
C48 C47 1.385(9) .
C48 H48 0.9300 .
C27 C28 1.380(7) .
C12 H12 0.9300 .
C16 C15 1.373(9) .
C16 H16 0.9300 .
C40 C39 1.371(8) .
C40 C35 1.384(7) .
C40 H40 0.9300 .
C31 C30 1.375(9) .
C31 H31 0.9300 .
C34 C35 1.502(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C28 C29 1.390(9) .
C28 H28 0.9300 .
C23 C22 1.358(12) .
C23 C24 1.389(10) .
C23 H23 0.9300 .
C15 C14 1.369(9) .
C15 H15 0.9300 .
C47 C46 1.366(12) .
C47 H47 0.9300 .
C22 C21 1.349(12) .
C22 H22 0.9300 .
C21 C20 1.387(10) .
C21 H21 0.9300 .
C8 C7 1.384(10) .
C8 H8 0.9300 .
C14 H14 0.9300 .
C39 C38 1.384(11) .
C39 H39 0.9300 .
C20 H20 0.9300 .
C29 C30 1.369(11) .
C29 H29 0.9300 .
C38 C37 1.353(10) .
C38 H38 0.9300 .
C7 C6 1.361(15) .
C7 H7 0.9300 .
C44 C45 1.387(9) .
C44 H44 0.9300 .
C30 H30 0.9300 .
C6 C5 1.362(15) .
C6 H6 0.9300 .
C24 H24 0.9300 .
C46 C45 1.371(11) .
C46 H46 0.9300 .
C37 H37 0.9300 .
C5 C4 1.395(11) .
C5 H5 0.9300 .
C45 H45 0.9300 .
C4 H4 0.9300 .
O1 C50 1.186(16) .
C50 C49 1.434(9) .
C50 C51 1.463(9) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
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
Pd3 S6 C41 C42 71.5(3) .
Pd1 S6 C41 C42 158.4(3) 2
Pd1 S1 C1 C2 87.3(3) .
Pd2 S1 C1 C2 -177.6(3) .
Pd1 S5 C33 C34 178.0(3) 2
Pd3 S5 C33 C34 87.5(3) .
Pd2 S3 C17 C18 -59.9(4) .
Pd3 S3 C17 C18 -147.8(3) .
Pd1 S2 C9 C10 107.7(3) .
Pd2 S2 C9 C10 -159.8(3) .
S2 C9 C10 C11 163.0(3) .
C9 C10 C11 C12 100.6(6) .
C9 C10 C11 C16 -80.3(7) .
C20 C19 C18 C17 145.3(5) .
C24 C19 C18 C17 -37.2(7) .
S3 C17 C18 C19 -59.9(5) .
C48 C43 C42 C41 -126.7(5) .
C44 C43 C42 C41 52.8(7) .
S6 C41 C42 C43 57.7(5) .
C27 C26 C25 S4 171.9(3) .
Pd3 S4 C25 C26 174.0(3) .
Pd2 S4 C25 C26 -91.9(3) .
S1 C1 C2 C3 174.4(4) .
C1 C2 C3 C4 -123.9(7) .
C1 C2 C3 C8 54.8(8) .
C44 C43 C48 C47 -0.6(9) .
C42 C43 C48 C47 178.9(6) .
C31 C32 C27 C28 -0.3(9) .
C31 C32 C27 C26 -177.0(5) .
C25 C26 C27 C28 134.4(5) .
C25 C26 C27 C32 -49.1(6) .
C16 C11 C12 C13 -0.9(9) .
C10 C11 C12 C13 178.2(5) .
C14 C13 C12 C11 0.6(10) .
C12 C11 C16 C15 0.5(11) .
C10 C11 C16 C15 -178.6(7) .
C27 C32 C31 C30 0.9(9) .
S5 C33 C34 C35 -176.9(3) .
C32 C27 C28 C29 -0.4(10) .
C26 C27 C28 C29 176.3(7) .
C11 C16 C15 C14 0.2(13) .
C43 C48 C47 C46 -0.5(11) .
C39 C40 C35 C36 -1.0(9) .
C39 C40 C35 C34 -179.2(6) .
C37 C36 C35 C40 0.2(8) .
C37 C36 C35 C34 178.3(5) .
C33 C34 C35 C40 -119.0(5) .
C33 C34 C35 C36 62.9(6) .
C24 C23 C22 C21 -3.0(13) .
C23 C22 C21 C20 3.7(13) .
C4 C3 C8 C7 -0.9(12) .
C2 C3 C8 C7 -179.7(7) .
C12 C13 C14 C15 0.1(11) .
C16 C15 C14 C13 -0.5(13) .
C35 C40 C39 C38 -0.1(11) .
C24 C19 C20 C21 0.2(9) .
C18 C19 C20 C21 177.8(6) .
C22 C21 C20 C19 -2.3(12) .
C27 C28 C29 C30 0.6(13) .
C40 C39 C38 C37 2.1(12) .
C3 C8 C7 C6 -0.6(14) .
C48 C43 C44 C45 1.5(11) .
C42 C43 C44 C45 -178.0(7) .
C28 C29 C30 C31 0.0(13) .
C32 C31 C30 C29 -0.8(11) .
C8 C7 C6 C5 3.1(17) .
C20 C19 C24 C23 0.4(9) .
C18 C19 C24 C23 -177.1(6) .
C22 C23 C24 C19 1.0(11) .
C48 C47 C46 C45 0.8(14) .
C39 C38 C37 C36 -2.9(12) .
C35 C36 C37 C38 1.8(10) .
C7 C6 C5 C4 -4.0(17) .
C47 C46 C45 C44 0.1(15) .
C43 C44 C45 C46 -1.3(15) .
C8 C3 C4 C5 0.0(13) .
C2 C3 C4 C5 178.8(8) .
C6 C5 C4 C3 2.4(16) .
