#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:27:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179481 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337870.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_4337870
loop_
_publ_author_name
'Yamashina, Yukari'
'Kataoka, Yasutaka'
'Ura, Yasuyuki'
_publ_section_title
;
 Tiara-like Octanuclear Palladium(II) and Platinum(II) Thiolates and Their
 Inclusion Complexes with Dihalo- or Iodoalkanes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3558
_journal_paper_doi               10.1021/ic403050c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C48 H80 O32 Pd8 S16, C H2 Cl2'
_chemical_formula_sum            'C49 H82 Cl2 O32 Pd8 S16'
_chemical_formula_weight         2618.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   44.4491(14)
_cell_length_b                   57.776(2)
_cell_length_c                   13.3860(4)
_cell_measurement_reflns_used    93115
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      2.704
_cell_volume                     34376.5(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'ChemBio3D Ultra 11.0.1'
_computing_publication_material  'ChemBio3D Ultra 11.0.1'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            93115
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.704
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             20640
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 7744 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.030(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         19652
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0760P)²+144.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                17880
_reflns_number_total             19652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic403050c_si_002.cif
_cod_data_source_block           complex1-CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4337867--4337876.cif.
;
_cod_database_code               4337870
#BEGIN Tags that were not found in dictionaries:
_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   0.813
_shelx_estimated_absorpt_t_max   0.813
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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 -0.62209(2) 0.26652(2) -0.88209(5) 0.04018(16) Uani 1 1 d . . . . .
Pd2 Pd -0.62059(2) 0.28144(2) -0.65367(5) 0.04061(16) Uani 1 1 d . . . . .
Pd3 Pd -0.62143(2) 0.25211(2) -0.44560(6) 0.03909(16) Uani 1 1 d . . . . .
Pd4 Pd -0.62638(2) 0.19864(2) -0.36755(6) 0.04021(16) Uani 1 1 d . . . . .
Pd5 Pd -0.62898(2) 0.14839(2) -0.47230(6) 0.04721(18) Uani 1 1 d . . . . .
Pd6 Pd -0.62783(2) 0.13399(2) -0.70279(7) 0.0544(2) Uani 1 1 d . . . . .
Pd7 Pd -0.62566(2) 0.16370(2) -0.91250(6) 0.0513(2) Uani 1 1 d . . . . .
Pd8 Pd -0.62408(2) 0.21727(2) -0.99073(5) 0.04220(17) Uani 1 1 d . . . . .
S1 S -0.65736(5) 0.28348(4) -0.77682(19) 0.0472(5) Uani 1 1 d . . . . .
S2 S -0.58827(5) 0.28737(4) -0.78689(18) 0.0444(5) Uani 1 1 d . . . . .
S3 S -0.65172(5) 0.28010(4) -0.51567(18) 0.0419(5) Uani 1 1 d . . . . .
S4 S -0.58475(5) 0.27179(4) -0.53598(19) 0.0441(5) Uani 1 1 d . . . . .
S5 S -0.65916(5) 0.22982(4) -0.37336(19) 0.0433(5) Uani 1 1 d . . . . .
S6 S -0.59050(5) 0.22762(4) -0.35557(19) 0.0447(5) Uani 1 1 d . . . . .
S7 S -0.66216(5) 0.16919(4) -0.37296(18) 0.0475(5) Uani 1 1 d . . . . .
S8 S -0.59284(5) 0.16810(4) -0.3795(2) 0.0483(5) Uani 1 1 d . . . . .
S9 S -0.66472(6) 0.13274(4) -0.5793(2) 0.0549(6) Uani 1 1 d . . . . .
S10 S -0.59670(7) 0.12610(5) -0.5673(2) 0.0592(7) Uani 1 1 d . . . . .
S11 S -0.65967(7) 0.13870(4) -0.8375(2) 0.0594(7) Uani 1 1 d . . . . .
S12 S -0.59079(7) 0.14192(5) -0.8213(2) 0.0636(7) Uani 1 1 d . . . . .
S13 S -0.66085(6) 0.18874(5) -0.98315(19) 0.0546(6) Uani 1 1 d . . . . .
S14 S -0.59245(6) 0.18567(4) -1.0054(2) 0.0510(6) Uani 1 1 d . . . . .
S15 S -0.65622(5) 0.24886(5) -0.98761(19) 0.0498(5) Uani 1 1 d . . . . .
S16 S -0.58709(5) 0.24543(4) -0.97511(17) 0.0415(4) Uani 1 1 d . . . . .
Cl1 Cl -0.67006(10) 0.21649(10) -0.6861(4) 0.1212(16) Uani 1 1 d D . . . .
Cl2 Cl -0.61947(11) 0.19167(10) -0.6240(4) 0.1122(15) Uani 1 1 d D . . . .
C1 C -0.6603(6) 0.3129(5) -0.8245(19) 0.057(7) Uiso 0.6 1 d . . P A 2
H1A H -0.6708 0.3225 -0.7740 0.068 Uiso 0.6 1 calc R U P A 2
H1B H -0.6397 0.3193 -0.8320 0.068 Uiso 0.6 1 calc R U P A 2
C2 C -0.6761(4) 0.3155(4) -0.9208(13) 0.066(5) Uiso 0.6 1 d D . P A 2
C3 C -0.7191(7) 0.3105(6) -1.0098(17) 0.115(10) Uiso 0.6 1 d D . P A 2
H3A H -0.7235 0.3267 -1.0256 0.173 Uiso 0.6 1 calc R U P A 2
H3B H -0.7379 0.3017 -1.0078 0.173 Uiso 0.6 1 calc R U P A 2
H3C H -0.7058 0.3040 -1.0611 0.173 Uiso 0.6 1 calc R U P A 2
C4 C -0.6574(9) 0.3148(7) -0.803(3) 0.053(9) Uiso 0.4 1 d . . P A 1
H4A H -0.6731 0.3230 -0.7646 0.064 Uiso 0.4 1 calc R U P A 1
H4B H -0.6375 0.3219 -0.7888 0.064 Uiso 0.4 1 calc R U P A 1
C5 C -0.6646(6) 0.3148(5) -0.9209(18) 0.063(7) Uiso 0.4 1 d D . P A 1
C6 C -0.6896(13) 0.3016(10) -1.0601(18) 0.128(17) Uiso 0.4 1 d D . P A 1
H6A H -0.7075 0.2927 -1.0800 0.192 Uiso 0.4 1 calc R U P A 1
H6B H -0.6715 0.2938 -1.0853 0.192 Uiso 0.4 1 calc R U P A 1
H6C H -0.6908 0.3172 -1.0882 0.192 Uiso 0.4 1 calc R U P A 1
C7 C -0.5544(2) 0.27023(18) -0.7722(8) 0.053(2) Uani 1 1 d . . . . .
H7A H -0.5602 0.2542 -0.7546 0.064 Uiso 1 1 calc R U . . .
H7B H -0.5437 0.2697 -0.8369 0.064 Uiso 1 1 calc R U . . .
C8 C -0.53366(19) 0.27924(13) -0.6945(7) 0.051(2) Uani 1 1 d D . . . .
C9 C -0.4933(2) 0.2695(2) -0.5895(8) 0.069(3) Uani 1 1 d D . . . .
H9A H -0.4811 0.2560 -0.5710 0.103 Uiso 1 1 calc R U . . .
H9B H -0.5034 0.2755 -0.5300 0.103 Uiso 1 1 calc R U . . .
H9C H -0.4803 0.2815 -0.6180 0.103 Uiso 1 1 calc R U . . .
C10 C -0.6875(2) 0.26786(18) -0.5462(9) 0.057(2) Uani 1 1 d . . . . .
H10A H -0.6843 0.2537 -0.5866 0.068 Uiso 1 1 calc R U . . .
H10B H -0.6977 0.2631 -0.4835 0.068 Uiso 1 1 calc R U . . .
C11 C -0.70761(19) 0.28356(13) -0.6015(7) 0.048(2) Uani 1 1 d D . . . .
C12 C -0.7483(3) 0.2855(2) -0.7133(10) 0.078(3) Uani 1 1 d D . . . .
H12A H -0.7620 0.2752 -0.7496 0.117 Uiso 1 1 calc R U . . .
H12B H -0.7372 0.2951 -0.7611 0.117 Uiso 1 1 calc R U . . .
H12C H -0.7600 0.2955 -0.6685 0.117 Uiso 1 1 calc R U . . .
C13 C -0.5781(2) 0.29821(16) -0.4673(8) 0.052(2) Uani 1 1 d . . . . .
H13A H -0.5671 0.3093 -0.5104 0.063 Uiso 1 1 calc R U . . .
H13B H -0.5977 0.3053 -0.4497 0.063 Uiso 1 1 calc R U . . .
C14 C -0.5605(2) 0.29415(19) -0.3744(9) 0.069(3) Uani 1 1 d D . . . .
C15 C -0.5239(3) 0.2704(3) -0.2968(9) 0.081(4) Uani 1 1 d D . . . .
H15A H -0.5104 0.2577 -0.3146 0.122 Uiso 1 1 calc R U . . .
H15B H -0.5374 0.2654 -0.2428 0.122 Uiso 1 1 calc R U . . .
H15C H -0.5120 0.2837 -0.2744 0.122 Uiso 1 1 calc R U . . .
C16 C -0.6601(2) 0.24052(19) -0.2455(8) 0.055(2) Uani 1 1 d . . . . .
H16A H -0.6754 0.2319 -0.2065 0.066 Uiso 1 1 calc R U . . .
H16B H -0.6403 0.2382 -0.2135 0.066 Uiso 1 1 calc R U . . .
C17 C -0.66777(19) 0.26541(17) -0.2472(8) 0.060(3) Uani 1 1 d D . . . .
C18 C -0.6544(6) 0.3023(2) -0.2336(19) 0.062(6) Uiso 0.5 1 d D . P B 2
H18A H -0.6374 0.3128 -0.2254 0.093 Uiso 0.5 1 calc R U P B 2
H18B H -0.6684 0.3042 -0.1776 0.093 Uiso 0.5 1 calc R U P B 2
H18C H -0.6648 0.3057 -0.2963 0.093 Uiso 0.5 1 calc R U P B 2
C19 C -0.6423(5) 0.30363(19) -0.2528(17) 0.052(5) Uiso 0.5 1 d D . P B 3
H19A H -0.6219 0.3093 -0.2395 0.078 Uiso 0.5 1 calc R U P B 3
H19B H -0.6565 0.3114 -0.2079 0.078 Uiso 0.5 1 calc R U P B 3
H19C H -0.6477 0.3070 -0.3223 0.078 Uiso 0.5 1 calc R U P B 3
C20 C -0.5585(2) 0.21968(17) -0.4346(9) 0.056(2) Uani 1 1 d . . . . .
H20A H -0.5659 0.2114 -0.4944 0.068 Uiso 1 1 calc R U . . .
H20B H -0.5481 0.2339 -0.4571 0.068 Uiso 1 1 calc R U . . .
C21 C -0.5369(2) 0.20451(18) -0.3781(8) 0.065(3) Uani 1 1 d D . . . .
C22 C -0.5012(3) 0.1750(2) -0.3956(13) 0.098(5) Uani 1 1 d D . . . .
H22A H -0.4916 0.1655 -0.4472 0.147 Uiso 1 1 calc R U . . .
H22B H -0.5121 0.1650 -0.3490 0.147 Uiso 1 1 calc R U . . .
H22C H -0.4858 0.1838 -0.3592 0.147 Uiso 1 1 calc R U . . .
C23 C -0.6930(2) 0.1783(2) -0.4537(9) 0.063(3) Uani 1 1 d . . . . .
H23A H -0.6845 0.1856 -0.5146 0.075 Uiso 1 1 calc R U . . .
H23B H -0.7046 0.1646 -0.4744 0.075 Uiso 1 1 calc R U . . .
C24 C -0.7140(3) 0.1955(2) -0.4023(14) 0.080(4) Uani 1 1 d . . . . .
C25 C -0.7415(5) 0.2292(3) -0.4163(16) 0.063(5) Uiso 0.5 1 d D . P C 1
H25A H -0.7506 0.2392 -0.4672 0.094 Uiso 0.5 1 calc R U P C 1
H25B H -0.7268 0.2381 -0.3774 0.094 Uiso 0.5 1 calc R U P C 1
H25C H -0.7573 0.2234 -0.3718 0.094 Uiso 0.5 1 calc R U P C 1
C26 C -0.7408(5) 0.2108(5) -0.280(2) 0.089(8) Uiso 0.5 1 d D . P D 2
H26A H -0.7428 0.2106 -0.2071 0.133 Uiso 0.5 1 calc R U P D 2
H26B H -0.7598 0.2058 -0.3104 0.133 Uiso 0.5 1 calc R U P D 2
H26C H -0.7362 0.2266 -0.3021 0.133 Uiso 0.5 1 calc R U P D 2
C27 C -0.5929(2) 0.15475(17) -0.2571(8) 0.055(2) Uani 1 1 d . . . . .
H27A H -0.5800 0.1638 -0.2109 0.067 Uiso 1 1 calc R U . . .
H27B H -0.6136 0.1545 -0.2298 0.067 Uiso 1 1 calc R U . . .
C28 C -0.5812(2) 0.13062(18) -0.2657(9) 0.067(3) Uani 1 1 d D . . . .
C29 C -0.5961(4) 0.09161(16) -0.2907(13) 0.089(4) Uani 1 1 d D . . . .
H29A H -0.6146 0.0824 -0.2928 0.134 Uiso 1 1 calc R U . . .
H29B H -0.5829 0.0858 -0.2376 0.134 Uiso 1 1 calc R U . . .
H29C H -0.5857 0.0905 -0.3551 0.134 Uiso 1 1 calc R U . . .
C30 C -0.6688(3) 0.10231(19) -0.5411(9) 0.063(3) Uani 1 1 d . . . . .
H30A H -0.6804 0.0937 -0.5923 0.076 Uiso 1 1 calc R U . . .
H30B H -0.6487 0.0951 -0.5354 0.076 Uiso 1 1 calc R U . . .
C31 C -0.6845(2) 0.10105(18) -0.4441(8) 0.060(3) Uani 1 1 d D . . . .
C32 C -0.7379(5) 0.1034(5) -0.3829(18) 0.072(7) Uiso 0.5 1 d D . P E 1
H32A H -0.7566 0.1092 -0.4128 0.108 Uiso 0.5 1 calc R U P E 1
H32B H -0.7336 0.1120 -0.3214 0.108 Uiso 0.5 1 calc R U P E 1
H32C H -0.7402 0.0869 -0.3673 0.108 Uiso 0.5 1 calc R U P E 1
C33 C -0.7278(6) 0.1056(5) -0.3550(13) 0.064(6) Uiso 0.5 1 d D . P E 2
H33A H -0.7491 0.1097 -0.3621 0.096 Uiso 0.5 1 calc R U P E 2
H33B H -0.7180 0.1166 -0.3099 0.096 Uiso 0.5 1 calc R U P E 2
H33C H -0.7261 0.0899 -0.3275 0.096 Uiso 0.5 1 calc R U P E 2
C34 C -0.5609(3) 0.1419(3) -0.5788(11) 0.078(4) Uani 1 1 d . . . . .
H34A H -0.5651 0.1577 -0.6031 0.093 Uiso 1 1 calc R U . . .
H34B H -0.5515 0.1432 -0.5119 0.093 Uiso 1 1 calc R U . . .
C35 C -0.5396(3) 0.13073(19) -0.6468(11) 0.078(3) Uani 1 1 d D . . . .
C36 C -0.503(3) 0.147(2) -0.772(5) 0.07(3) Uiso 0.1 1 d D . P F 2
H36A H -0.4908 0.1607 -0.7742 0.100 Uiso 0.1 1 calc R U P F 2
H36B H -0.5184 0.1475 -0.8258 0.100 Uiso 0.1 1 calc R U P F 2
H36C H -0.4908 0.1330 -0.7808 0.100 Uiso 0.1 1 calc R U P F 2
C37 C -0.4963(4) 0.1359(4) -0.7440(14) 0.107(6) Uiso 0.9 1 d D . P F 1
H37A H -0.4817 0.1479 -0.7617 0.161 Uiso 0.9 1 calc R U P F 1
H37B H -0.5064 0.1304 -0.8047 0.161 Uiso 0.9 1 calc R U P F 1
H37C H -0.4859 0.1230 -0.7115 0.161 Uiso 0.9 1 calc R U P F 1
C38 C -0.6916(3) 0.1559(2) -0.8016(12) 0.082(4) Uani 1 1 d . . . . .
H38A H -0.6847 0.1688 -0.7588 0.098 Uiso 1 1 calc R U . . .
H38B H -0.7008 0.1627 -0.8623 0.098 Uiso 1 1 calc R U . . .
C39 C -0.7152(2) 0.14230(14) -0.7459(9) 0.063(3) Uani 1 1 d D . . . .
C40 C -0.7557(2) 0.1454(2) -0.6322(10) 0.074(3) Uani 1 1 d D . . . .
H40A H -0.7665 0.1573 -0.5944 0.111 Uiso 1 1 calc R U . . .
H40B H -0.7470 0.1341 -0.5858 0.111 Uiso 1 1 calc R U . . .
H40C H -0.7696 0.1375 -0.6776 0.111 Uiso 1 1 calc R U . . .
C41 C -0.5866(3) 0.1149(2) -0.8865(11) 0.081(4) Uani 1 1 d . . . . .
H41A H -0.5833 0.1023 -0.8377 0.097 Uiso 1 1 calc R U . . .
H41B H -0.6052 0.1115 -0.9241 0.097 Uiso 1 1 calc R U . . .
C42 C -0.5598(3) 0.11608(17) -0.9593(11) 0.083(4) Uani 1 1 d D . . . .
C43 C -0.5344(5) 0.0924(5) -1.075(2) 0.077(7) Uiso 0.5 1 d D . P G 1
H43A H -0.5376 0.0784 -1.1149 0.115 Uiso 0.5 1 calc R U P G 1
H43B H -0.5176 0.0899 -1.0286 0.115 Uiso 0.5 1 calc R U P G 1
H43C H -0.5297 0.1054 -1.1190 0.115 Uiso 0.5 1 calc R U P G 1
C44 C -0.5232(5) 0.0935(6) -1.031(3) 0.098(9) Uiso 0.5 1 d D . P H 3
H44A H -0.5185 0.0772 -1.0456 0.147 Uiso 0.5 1 calc R U P H 3
H44B H -0.5076 0.1001 -0.9885 0.147 Uiso 0.5 1 calc R U P H 3
H44C H -0.5241 0.1022 -1.0943 0.147 Uiso 0.5 1 calc R U P H 3
C45 C -0.6649(3) 0.1788(2) -1.1118(7) 0.068(3) Uani 1 1 d . . . . .
H45A H -0.6787 0.1892 -1.1486 0.081 Uiso 1 1 calc R U . . .
H45B H -0.6451 0.1791 -1.1457 0.081 Uiso 1 1 calc R U . . .
C46 C -0.6773(2) 0.15440(19) -1.1111(9) 0.071(3) Uani 1 1 d D . . . .
C47 C -0.6678(6) 0.1155(2) -1.123(2) 0.075(6) Uiso 0.6 1 d D . P I 2
H47A H -0.6513 0.1045 -1.1341 0.112 Uiso 0.6 1 calc R U P I 2
H47B H -0.6827 0.1138 -1.1767 0.112 Uiso 0.6 1 calc R U P I 2
H47C H -0.6773 0.1125 -1.0587 0.112 Uiso 0.6 1 calc R U P I 2
C48 C -0.6570(10) 0.1141(3) -1.105(3) 0.087(12) Uiso 0.4 1 d D . P I 3
H48A H -0.6376 0.1071 -1.1230 0.130 Uiso 0.4 1 calc R U P I 3
H48B H -0.6731 0.1070 -1.1442 0.130 Uiso 0.4 1 calc R U P I 3
H48C H -0.6608 0.1115 -1.0335 0.130 Uiso 0.4 1 calc R U P I 3
C49 C -0.5567(3) 0.18952(18) -0.9420(9) 0.063(3) Uani 1 1 d . . . . .
H49A H -0.5462 0.1744 -0.9425 0.076 Uiso 1 1 calc R U . . .
H49B H -0.5444 0.2003 -0.9828 0.076 Uiso 1 1 calc R U . . .
C50 C -0.5564(2) 0.1982(2) -0.8381(9) 0.072(3) Uani 1 1 d D . . . .
C51 C -0.5171(19) 0.1861(17) -0.694(4) 0.17(3) Uiso 0.3 1 d D . P J 1
H51A H -0.4964 0.1813 -0.7072 0.260 Uiso 0.3 1 calc R U P J 1
H51B H -0.5281 0.1733 -0.6630 0.260 Uiso 0.3 1 calc R U P J 1
H51C H -0.5171 0.1994 -0.6485 0.260 Uiso 0.3 1 calc R U P J 1
C52 C -0.5306(4) 0.1999(3) -0.6826(9) 0.062(4) Uiso 0.7 1 d D . P J 2
H52A H -0.5115 0.1948 -0.6529 0.093 Uiso 0.7 1 calc R U P J 2
H52B H -0.5474 0.1929 -0.6460 0.093 Uiso 0.7 1 calc R U P J 2
H52C H -0.5320 0.2168 -0.6788 0.093 Uiso 0.7 1 calc R U P J 2
C53 C -0.6891(6) 0.2395(5) -0.919(2) 0.056(7) Uiso 0.5 1 d . . P K 1
H53A H -0.6827 0.2321 -0.8554 0.067 Uiso 0.5 1 calc R U P K 1
H53B H -0.7015 0.2532 -0.9013 0.067 Uiso 0.5 1 calc R U P K 1
C54 C -0.7076(7) 0.2230(6) -0.9763(15) 0.089(8) Uiso 0.5 1 d D . P K 1
C55 C -0.742(2) 0.1939(15) -0.957(9) 0.33(6) Uiso 0.5 1 d D . P K 1
H64 H -0.7535 0.1857 -0.9057 0.501 Uiso 0.5 1 calc R U P K 1
H65 H -0.7285 0.1829 -0.9911 0.501 Uiso 0.5 1 calc R U P K 1
H66 H -0.7554 0.2011 -1.0049 0.501 Uiso 0.5 1 calc R U P K 1
C56 C -0.6906(7) 0.2454(6) -0.928(2) 0.061(8) Uiso 0.5 1 d . . P K 2
H56A H -0.6883 0.2323 -0.8812 0.073 Uiso 0.5 1 calc R U P K 2
H56B H -0.6939 0.2594 -0.8873 0.073 Uiso 0.5 1 calc R U P K 2
C57 C -0.7177(5) 0.2414(4) -0.9817(12) 0.063(5) Uiso 0.5 1 d D . P K 2
C58 C -0.7402(6) 0.2346(6) -1.137(3) 0.111(11) Uiso 0.5 1 d D . P K 2
H58A H -0.7523 0.2487 -1.1310 0.166 Uiso 0.5 1 calc R U P K 2
H58B H -0.7521 0.2213 -1.1145 0.166 Uiso 0.5 1 calc R U P K 2
H58C H -0.7344 0.2323 -1.2072 0.166 Uiso 0.5 1 calc R U P K 2
C59 C -0.5859(2) 0.26145(16) -1.0918(7) 0.047(2) Uani 1 1 d . . . . .
H59A H -0.5745 0.2526 -1.1427 0.056 Uiso 1 1 calc R U . . .
H59B H -0.6066 0.2640 -1.1171 0.056 Uiso 1 1 calc R U . . .
C60 C -0.57068(18) 0.28445(14) -1.0719(7) 0.048(2) Uani 1 1 d D . . . .
C61 C -0.5734(8) 0.3235(4) -1.074(3) 0.083(10) Uiso 0.5 1 d D . P L 3
H61A H -0.5874 0.3365 -1.0819 0.125 Uiso 0.5 1 calc R U P L 3
H61B H -0.5578 0.3243 -1.1255 0.125 Uiso 0.5 1 calc R U P L 3
H61C H -0.5640 0.3244 -1.0077 0.125 Uiso 0.5 1 calc R U P L 3
C62 C -0.5805(7) 0.3247(3) -1.053(3) 0.069(8) Uiso 0.5 1 d D . P L 1
H62A H -0.5969 0.3357 -1.0653 0.103 Uiso 0.5 1 calc R U P L 1
H62B H -0.5627 0.3293 -1.0915 0.103 Uiso 0.5 1 calc R U P L 1
H62C H -0.5755 0.3246 -0.9815 0.103 Uiso 0.5 1 calc R U P L 1
O1 O -0.7042(3) 0.3091(3) -0.9124(12) 0.080(4) Uiso 0.6 1 d D . P A 2
O2 O -0.6618(4) 0.3207(3) -0.9943(11) 0.076(4) Uiso 0.6 1 d D . P A 2
O3 O -0.6882(5) 0.3030(4) -0.9512(16) 0.074(5) Uiso 0.4 1 d D . P A 1
O4 O -0.6473(5) 0.3243(4) -0.9767(15) 0.067(5) Uiso 0.4 1 d D . P A 1
O5 O -0.51570(14) 0.26259(13) -0.6630(6) 0.0600(17) Uani 1 1 d D . . . .
O6 O -0.53264(16) 0.29913(12) -0.6657(7) 0.0642(19) Uani 1 1 d D . . . .
O7 O -0.72731(15) 0.27176(12) -0.6552(6) 0.0620(18) Uani 1 1 d D . . . .
O8 O -0.70576(17) 0.30430(11) -0.6010(7) 0.065(2) Uani 1 1 d D . . . .
O9 O -0.54159(19) 0.27691(14) -0.3831(6) 0.073(2) Uani 1 1 d D . . . .
O10 O -0.5684(5) 0.3007(4) -0.2923(11) 0.082(5) Uiso 0.5 1 d D . P M 2
O11 O -0.5571(6) 0.3104(3) -0.3169(17) 0.106(7) Uiso 0.5 1 d D . P M 3
O12 O -0.64352(19) 0.27848(11) -0.2357(6) 0.068(2) Uani 1 1 d D . . . .
O13 O -0.6927(2) 0.27315(18) -0.2639(9) 0.094(3) Uani 1 1 d D . . . .
O14 O -0.52216(16) 0.19113(14) -0.4423(7) 0.074(2) Uani 1 1 d D . . . .
O15 O -0.5270(5) 0.2097(4) -0.2977(11) 0.088(6) Uiso 0.5 1 d D . P N 3
O16 O -0.5368(4) 0.2024(3) -0.2865(8) 0.058(4) Uiso 0.5 1 d D . P N 2
O17 O -0.7266(2) 0.2099(2) -0.4643(8) 0.095(3) Uani 1 1 d D . . . .
O18 O -0.71678(19) 0.19532(15) -0.3103(7) 0.073(2) Uani 1 1 d D . . . .
O19 O -0.60363(19) 0.11567(11) -0.2711(8) 0.076(2) Uani 1 1 d D . . . .
O20 O -0.5586(4) 0.1252(4) -0.3092(17) 0.091(6) Uiso 0.5 1 d D . P O 3
O21 O -0.5546(2) 0.1256(3) -0.2597(12) 0.052(3) Uiso 0.5 1 d D . P O 2
O22 O -0.71326(19) 0.10644(18) -0.4529(8) 0.091(3) Uani 1 1 d D . . . .
O23 O -0.6731(2) 0.09495(16) -0.3670(7) 0.082(2) Uani 1 1 d D . . . .
O24 O -0.5188(2) 0.1456(2) -0.6757(9) 0.106(4) Uani 1 1 d D . . . .
O25 O -0.5401(3) 0.11052(18) -0.6705(10) 0.113(4) Uani 1 1 d D . . . .
O26 O -0.73156(18) 0.15625(13) -0.6901(7) 0.076(2) Uani 1 1 d D . . . .
O27 O -0.7184(2) 0.12155(12) -0.7524(7) 0.073(2) Uani 1 1 d D . . . .
O28 O -0.5616(4) 0.0975(3) -1.0182(14) 0.080(5) Uiso 0.5 1 d D . P G 1
O29 O -0.5415(3) 0.1317(2) -0.9643(13) 0.058(4) Uiso 0.5 1 d D . P G 1
O30 O -0.5522(4) 0.0949(2) -0.9809(14) 0.066(4) Uiso 0.5 1 d D . P H 3
O31 O -0.5494(7) 0.1329(4) -1.001(2) 0.115(9) Uiso 0.5 1 d D . P G 3
O32 O -0.6560(2) 0.13901(14) -1.1246(7) 0.088(3) Uani 1 1 d D . . . .
O33 O -0.7033(2) 0.1498(2) -1.0959(10) 0.114(4) Uani 1 1 d D . . . .
O34 O -0.5318(2) 0.19256(19) -0.7878(8) 0.094(3) Uani 1 1 d D . . . .
O35 O -0.5760(3) 0.2095(2) -0.8002(8) 0.104(3) Uani 1 1 d D . . . .
O36 O -0.7236(8) 0.2118(6) -0.909(3) 0.163(12) Uiso 0.5 1 d D . P K 1
O37 O -0.7123(5) 0.2225(4) -1.0652(14) 0.084(5) Uiso 0.5 1 d D . P K 1
O38 O -0.7133(4) 0.2367(3) -1.0761(11) 0.070(4) Uiso 0.5 1 d D . P K 2
O39 O -0.7431(5) 0.2408(5) -0.948(2) 0.156(12) Uiso 0.5 1 d D . P K 2
O40 O -0.5899(2) 0.30155(12) -1.0831(6) 0.070(2) Uani 1 1 d D . . . .
O41 O -0.54479(17) 0.28616(14) -1.0478(8) 0.074(2) Uani 1 1 d D . . . .
C63 C -0.6317(3) 0.2147(3) -0.6907(13) 0.103(5) Uani 1 1 d D . . . .
H63A H -0.6251 0.2131 -0.7611 0.123 Uiso 1 1 calc R U . . .
H63B H -0.6228 0.2291 -0.6634 0.123 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
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'
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'
O O 0.0106 0.0060 '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_3
S2 Pd1 S15 174.28(9) .
S2 Pd1 S1 83.38(9) .
S15 Pd1 S1 96.55(9) .
S2 Pd1 S16 97.62(8) .
S15 Pd1 S16 83.17(9) .
S1 Pd1 S16 172.88(9) .
S2 Pd1 Pd2 46.68(6) .
S15 Pd1 Pd2 136.22(7) .
S1 Pd1 Pd2 46.88(6) .
S16 Pd1 Pd2 129.83(6) .
S2 Pd1 Pd8 137.15(6) .
S15 Pd1 Pd8 46.41(7) .
S1 Pd1 Pd8 129.23(7) .
S16 Pd1 Pd8 46.49(5) .
Pd2 Pd1 Pd8 132.84(3) .
S4 Pd2 S3 81.92(8) .
S4 Pd2 S2 97.66(9) .
S3 Pd2 S2 173.12(9) .
S4 Pd2 S1 168.91(9) .
S3 Pd2 S1 98.49(8) .
S2 Pd2 S1 83.26(9) .
S4 Pd2 Pd1 127.28(7) .
S3 Pd2 Pd1 138.42(6) .
S2 Pd2 Pd1 46.54(6) .
S1 Pd2 Pd1 46.88(6) .
S3 Pd3 S6 171.65(9) .
S3 Pd3 S5 97.85(8) .
S6 Pd3 S5 82.71(9) .
S3 Pd3 S4 81.65(8) .
S6 Pd3 S4 98.83(8) .
S5 Pd3 S4 172.85(9) .
S8 Pd4 S6 96.45(8) .
S8 Pd4 S5 173.98(10) .
S6 Pd4 S5 82.72(8) .
S8 Pd4 S7 83.16(9) .
S6 Pd4 S7 177.75(10) .
S5 Pd4 S7 97.90(8) .
S8 Pd4 Pd5 46.16(6) .
S6 Pd4 Pd5 134.82(7) .
S5 Pd4 Pd5 131.47(6) .
S7 Pd4 Pd5 45.97(6) .
S10 Pd5 S7 177.24(10) .
S10 Pd5 S9 82.43(10) .
S7 Pd5 S9 96.91(9) .
S10 Pd5 S8 97.92(10) .
S7 Pd5 S8 83.08(9) .
S9 Pd5 S8 172.55(10) .
S10 Pd5 Pd6 46.65(8) .
S7 Pd5 Pd6 134.27(8) .
S9 Pd5 Pd6 46.70(6) .
S8 Pd5 Pd6 129.15(7) .
S10 Pd5 Pd4 135.96(7) .
S7 Pd5 Pd4 46.20(6) .
S9 Pd5 Pd4 130.02(8) .
S8 Pd5 Pd4 45.83(6) .
Pd6 Pd5 Pd4 130.80(3) .
S11 Pd6 S10 175.41(10) .
S11 Pd6 S9 97.28(10) .
S10 Pd6 S9 81.90(10) .
S11 Pd6 S12 83.00(12) .
S10 Pd6 S12 98.57(11) .
S9 Pd6 S12 170.34(10) .
S11 Pd6 Pd5 135.53(8) .
S10 Pd6 Pd5 46.19(6) .
S9 Pd6 Pd5 46.50(7) .
S12 Pd6 Pd5 128.08(9) .
S14 Pd7 S11 172.59(11) .
S14 Pd7 S13 82.49(10) .
S11 Pd7 S13 97.16(10) .
S14 Pd7 S12 98.81(10) .
S11 Pd7 S12 82.59(11) .
S13 Pd7 S12 171.80(11) .
S14 Pd8 S15 176.12(10) .
S14 Pd8 S16 97.48(9) .
S15 Pd8 S16 83.30(9) .
S14 Pd8 S13 82.60(10) .
S15 Pd8 S13 97.14(10) .
S16 Pd8 S13 172.31(9) .
S14 Pd8 Pd1 136.43(7) .
S15 Pd8 Pd1 46.22(6) .
S16 Pd8 Pd1 46.85(6) .
S13 Pd8 Pd1 129.13(7) .
C1 S1 Pd2 110.2(8) .
C4 S1 Pd2 100.7(12) .
C1 S1 Pd1 103.3(8) .
C4 S1 Pd1 107.3(12) .
Pd2 S1 Pd1 86.23(8) .
C7 S2 Pd1 108.4(3) .
C7 S2 Pd2 110.5(4) .
Pd1 S2 Pd2 86.79(8) .
C10 S3 Pd3 109.6(3) .
C10 S3 Pd2 111.3(4) .
Pd3 S3 Pd2 89.94(8) .
C13 S4 Pd2 104.8(3) .
C13 S4 Pd3 105.2(4) .
Pd2 S4 Pd3 89.40(8) .
C16 S5 Pd4 104.3(3) .
C16 S5 Pd3 102.7(4) .
Pd4 S5 Pd3 89.49(8) .
C20 S6 Pd3 108.3(4) .
C20 S6 Pd4 108.2(3) .
Pd3 S6 Pd4 89.83(8) .
C23 S7 Pd5 106.7(4) .
C23 S7 Pd4 108.6(4) .
Pd5 S7 Pd4 87.83(8) .
C27 S8 Pd4 105.1(3) .
C27 S8 Pd5 105.9(4) .
Pd4 S8 Pd5 88.01(9) .
C30 S9 Pd5 105.6(4) .
C30 S9 Pd6 107.2(4) .
Pd5 S9 Pd6 86.80(10) .
C34 S10 Pd5 107.9(4) .
C34 S10 Pd6 110.6(5) .
Pd5 S10 Pd6 87.16(11) .
C38 S11 Pd6 109.9(6) .
C38 S11 Pd7 106.6(4) .
Pd6 S11 Pd7 90.69(11) .
C41 S12 Pd6 103.5(4) .
C41 S12 Pd7 106.4(6) .
Pd6 S12 Pd7 89.60(11) .
C45 S13 Pd8 104.5(3) .
C45 S13 Pd7 104.7(5) .
Pd8 S13 Pd7 89.20(10) .
C49 S14 Pd7 112.0(4) .
C49 S14 Pd8 113.3(4) .
Pd7 S14 Pd8 89.97(9) .
C56 S15 Pd1 110.5(11) .
C53 S15 Pd1 110.4(10) .
C56 S15 Pd8 117.4(11) .
C53 S15 Pd8 105.8(10) .
Pd1 S15 Pd8 87.36(9) .
C59 S16 Pd8 107.4(3) .
C59 S16 Pd1 102.2(3) .
Pd8 S16 Pd1 86.66(8) .
C2 C1 S1 115.6(18) .
O2 C2 O1 130(2) .
O2 C2 C1 118.9(18) .
O1 C2 C1 110.7(16) .
C5 C4 S1 101(2) .
O4 C5 O3 124(2) .
O4 C5 C4 119(2) .
O3 C5 C4 118(2) .
C8 C7 S2 113.6(6) .
O6 C8 O5 124.5(9) .
O6 C8 C7 125.3(9) .
O5 C8 C7 110.1(7) .
C11 C10 S3 114.2(7) .
O8 C11 O7 124.2(8) .
O8 C11 C10 124.8(8) .
O7 C11 C10 110.9(7) .
C14 C13 S4 112.2(7) .
O10 C14 O9 120.2(14) .
O11 C14 O9 124.0(16) .
O10 C14 C13 123.7(13) .
O11 C14 C13 118.0(15) .
O9 C14 C13 112.6(9) .
C17 C16 S5 108.8(7) .
O13 C17 O12 123.5(10) .
O13 C17 C16 124.8(10) .
O12 C17 C16 111.5(7) .
C21 C20 S6 110.6(8) .
O15 C21 O14 123.1(14) .
O16 C21 O14 125.7(12) .
O15 C21 C20 122.5(13) .
O16 C21 C20 124.0(11) .
O14 C21 C20 109.2(9) .
C24 C23 S7 112.4(9) .
O18 C24 O17 126.6(12) .
O18 C24 C23 120.2(13) .
O17 C24 C23 113.1(14) .
C28 C27 S8 109.1(8) .
O20 C28 O19 115.8(14) .
O21 C28 O19 125.4(12) .
O20 C28 C27 124.7(14) .
O21 C28 C27 123.6(11) .
O19 C28 C27 110.7(8) .
C31 C30 S9 109.7(7) .
O23 C31 O22 123.7(10) .
O23 C31 C30 124.7(10) .
O22 C31 C30 111.6(9) .
C35 C34 S10 113.2(10) .
O25 C35 O24 124.2(12) .
O25 C35 C34 125.2(11) .
O24 C35 C34 110.5(10) .
C39 C38 S11 113.2(7) .
O27 C39 O26 125.6(9) .
O27 C39 C38 124.2(9) .
O26 C39 C38 110.2(8) .
C42 C41 S12 110.6(8) .
O31 C42 O30 123.6(18) .
O29 C42 O28 127.2(14) .
O29 C42 C41 125.6(12) .
O31 C42 C41 128.4(18) .
O30 C42 C41 107.4(11) .
O28 C42 C41 107.1(11) .
C46 C45 S13 108.8(7) .
O33 C46 O32 124.6(12) .
O33 C46 C45 123.9(12) .
O32 C46 C45 111.4(9) .
C50 C49 S14 119.3(8) .
O35 C50 O34 121.2(12) .
O35 C50 C49 125.0(11) .
O34 C50 C49 113.7(9) .
C54 C53 S15 112(2) .
O37 C54 O36 125(3) .
O37 C54 C53 129(3) .
O36 C54 C53 105(3) .
C57 C56 S15 122(2) .
O39 C57 O38 119(2) .
O39 C57 C56 127(2) .
O38 C57 C56 113(2) .
O38 C58 C58 107(2) 14_355
C60 C59 S16 108.0(7) .
O41 C60 O40 126.3(9) .
O41 C60 C59 123.3(8) .
O40 C60 C59 110.4(7) .
C2 O1 C3 109.8(19) .
C5 O3 C6 112(3) .
C8 O5 C9 115.5(8) .
C11 O7 C12 115.9(8) .
C14 O9 C15 118.4(10) .
C17 O12 C18 105.6(12) .
C17 O12 C19 125.1(11) .
C21 O14 C22 114.1(10) .
C24 O17 C25 113.9(14) .
C24 O18 C26 110.2(16) .
C28 O19 C29 117.5(10) .
C31 O22 C32 130.1(14) .
C31 O22 C33 109.9(13) .
C35 O24 C36 128(5) .
C35 O24 C37 114.5(13) .
C39 O26 C40 116.2(8) .
C42 O28 C43 115.0(18) .
C42 O30 C44 112.6(19) .
C46 O32 C47 111.6(13) .
C46 O32 C48 128(2) .
C50 O34 C51 150(4) .
C50 O34 C52 116.5(11) .
C54 O36 C55 110(6) .
C57 O38 C58 116(2) .
C57 O39 O39 116(4) 14_355
C60 O40 C62 118.1(15) .
C60 O40 C61 108.3(17) .
Cl2 C63 Cl1 110.4(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 S2 2.310(2) .
Pd1 S15 2.310(3) .
Pd1 S1 2.324(2) .
Pd1 S16 2.336(2) .
Pd1 Pd2 3.1775(10) .
Pd1 Pd8 3.1966(10) .
Pd2 S4 2.309(2) .
Pd2 S3 2.309(2) .
Pd2 S2 2.315(2) .
Pd2 S1 2.324(3) .
Pd3 S3 2.304(2) .
Pd3 S6 2.312(2) .
Pd3 S5 2.325(2) .
Pd3 S4 2.326(2) .
Pd4 S8 2.315(2) .
Pd4 S6 2.318(2) .
Pd4 S5 2.318(2) .
Pd4 S7 2.330(2) .
Pd4 Pd5 3.2258(10) .
Pd5 S10 2.310(3) .
Pd5 S7 2.321(2) .
Pd5 S9 2.322(3) .
Pd5 S8 2.328(3) .
Pd5 Pd6 3.1962(12) .
Pd6 S11 2.309(4) .
Pd6 S10 2.327(3) .
Pd6 S9 2.330(3) .
Pd6 S12 2.332(3) .
Pd7 S14 2.311(2) .
Pd7 S11 2.319(2) .
Pd7 S13 2.331(3) .
Pd7 S12 2.340(3) .
Pd8 S14 2.313(3) .
Pd8 S15 2.318(3) .
Pd8 S16 2.322(2) .
Pd8 S13 2.324(2) .
S1 C1 1.82(3) .
S1 C4 1.84(4) .
S2 C7 1.811(10) .
S3 C10 1.790(10) .
S4 C13 1.806(10) .
S5 C16 1.821(11) .
S6 C20 1.829(11) .
S7 C23 1.822(12) .
S8 C27 1.812(11) .
S9 C30 1.840(11) .
S10 C34 1.841(13) .
S11 C38 1.800(12) .
S12 C41 1.796(13) .
S13 C45 1.824(10) .
S14 C49 1.816(13) .
S15 C56 1.73(3) .
S15 C53 1.81(3) .
S16 C59 1.817(10) .
Cl1 C63 1.709(13) .
Cl2 C63 1.693(13) .
C1 C2 1.48(3) .
C2 O2 1.209(10) .
C2 O1 1.306(10) .
C3 O1 1.463(11) .
C4 C5 1.61(5) .
C5 O4 1.206(11) .
C5 O3 1.317(11) .
C6 O3 1.462(11) .
C7 C8 1.485(13) .
C8 O6 1.213(8) .
C8 O5 1.319(8) .
C9 O5 1.456(9) .
C10 C11 1.472(13) .
C11 O8 1.201(8) .
C11 O7 1.322(8) .
C12 O7 1.451(9) .
C13 C14 1.488(15) .
C14 O10 1.215(10) .
C14 O11 1.226(10) .
C14 O9 1.309(9) .
C15 O9 1.446(9) .
C16 C17 1.477(14) .
C17 O13 1.214(8) .
C17 O12 1.325(9) .
C18 O12 1.457(10) .
C19 O12 1.471(10) .
C20 C21 1.505(14) .
C21 O15 1.201(10) .
C21 O16 1.232(10) .
C21 O14 1.328(9) .
C22 O14 1.457(9) .
C23 C24 1.527(16) .
C24 O18 1.238(18) .
C24 O17 1.303(18) .
C25 O17 1.448(10) .
C26 O18 1.453(11) .
C27 C28 1.491(14) .
C28 O20 1.203(10) .
C28 O21 1.221(10) .
C28 O19 1.320(9) .
C29 O19 1.454(9) .
C30 C31 1.477(15) .
C31 O23 1.203(9) .
C31 O22 1.321(9) .
C32 O22 1.454(10) .
C33 O22 1.463(10) .
C34 C35 1.463(16) .
C35 O25 1.210(9) .
C35 O24 1.319(9) .
C36 O24 1.460(11) .
C37 O24 1.462(10) .
C38 C39 1.508(15) .
C39 O27 1.210(8) .
C39 O26 1.317(9) .
C40 O26 1.463(9) .
C41 C42 1.541(16) .
C42 O29 1.215(10) .
C42 O31 1.215(10) .
C42 O30 1.300(10) .
C42 O28 1.332(10) .
C43 O28 1.456(11) .
C44 O30 1.459(11) .
C45 C46 1.516(15) .
C46 O33 1.201(9) .
C46 O32 1.314(9) .
C47 O32 1.457(10) .
C48 O32 1.466(11) .
C49 C50 1.478(17) .
C50 O35 1.203(9) .
C50 O34 1.325(9) .
C51 O34 1.464(11) .
C52 O34 1.472(10) .
C53 C54 1.48(4) .
C54 O37 1.207(11) .
C54 O36 1.320(11) .
C55 O36 1.461(11) .
C56 C57 1.42(4) .
C57 O39 1.217(11) .
C57 O38 1.307(11) .
C58 O38 1.453(11) .
C58 C58 1.98(7) 14_355
C59 C60 1.515(12) .
C60 O41 1.199(8) .
C60 O40 1.315(8) .
C61 O40 1.472(11) .
C62 O40 1.458(10) .
O39 O39 1.23(5) 14_355
