#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:27:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179481 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337872.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_4337872
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 Br2'
_chemical_formula_sum            'C49 H82 Br2 O32 Pd8 S16'
_chemical_formula_weight         2707.12
_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                   44.4317(16)
_cell_length_b                   57.845(2)
_cell_length_c                   13.4171(5)
_cell_measurement_reflns_used    93800
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.701
_cell_volume                     34484(2)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            93800
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.701
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             21216
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         19310
_refine_ls_number_restraints     969
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0576
_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)+(0.0902P)²+275.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1670
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                16317
_reflns_number_total             19310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic403050c_si_002.cif
_cod_data_source_block           complex1-CH2Br2
_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               4337872
#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   0.584
_shelx_estimated_absorpt_t_max   0.915
_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 0.12205(2) 0.10164(2) 0.22321(9) 0.0513(3) Uani 1 1 d . . . . .
Pd2 Pd 0.12461(2) 0.05142(2) 0.32660(8) 0.0425(2) Uani 1 1 d . . . . .
Pd3 Pd 0.12930(2) -0.00222(2) 0.24900(8) 0.0413(2) Uani 1 1 d . . . . .
Pd4 Pd 0.12979(2) -0.03158(2) 0.04170(8) 0.0419(2) Uani 1 1 d . . . . .
Pd5 Pd 0.12816(2) -0.01661(2) -0.18720(8) 0.0414(2) Uani 1 1 d . . . . .
Pd6 Pd 0.12631(2) 0.03269(2) -0.29492(8) 0.0443(2) Uani 1 1 d . . . . .
Pd7 Pd 0.12484(3) 0.08643(2) -0.21703(10) 0.0559(3) Uani 1 1 d . . . . .
Pd8 Pd 0.12292(3) 0.11612(2) -0.00775(10) 0.0592(3) Uani 1 1 d . . . . .
S1 S 0.08897(8) 0.08099(5) 0.3235(3) 0.0488(8) Uani 1 1 d . . . . .
S2 S 0.15832(8) 0.08192(5) 0.3161(3) 0.0501(8) Uani 1 1 d . . . . .
S3 S 0.09154(7) 0.02032(5) 0.3202(3) 0.0465(7) Uani 1 1 d . . . A 4
S4 S 0.16050(7) 0.02230(5) 0.3379(3) 0.0486(8) Uani 1 1 d . . . . .
S5 S 0.09893(7) -0.03046(5) 0.1806(2) 0.0422(6) Uani 1 1 d . . . . .
S6 S 0.16606(7) -0.02205(5) 0.1588(3) 0.0444(7) Uani 1 1 d . . . . .
S7 S 0.09290(7) -0.03346(6) -0.0812(3) 0.0465(7) Uani 1 1 d . . . . .
S8 S 0.16201(7) -0.03755(6) -0.0919(3) 0.0463(7) Uani 1 1 d . . . . .
S9 S 0.09412(7) 0.00108(6) -0.2932(3) 0.0490(7) Uani 1 1 d . . . . .
S10 S 0.16328(7) 0.00437(5) -0.2795(2) 0.0419(6) Uani 1 1 d . . . . .
S11 S 0.08980(9) 0.06140(6) -0.2865(3) 0.0573(9) Uani 1 1 d . . . . .
S12 S 0.15796(9) 0.06428(6) -0.3094(3) 0.0546(8) Uani 1 1 d . . . . .
S13 S 0.09071(10) 0.11130(6) -0.1423(3) 0.0630(10) Uani 1 1 d . . . . .
S14 S 0.15984(11) 0.10857(7) -0.1280(4) 0.0718(12) Uani 1 1 d . . . . .
S15 S 0.08605(9) 0.11707(7) 0.1157(3) 0.0619(10) Uani 1 1 d . . . . .
S16 S 0.15412(10) 0.12419(6) 0.1280(3) 0.0664(11) Uani 1 1 d . . . . .
C1 C 0.0578(3) 0.0721(3) 0.2450(12) 0.067(4) Uani 1 1 d D . . . .
H1A H 0.0461 0.0859 0.2256 0.080 Uiso 1 1 calc R U . . .
H1B H 0.0659 0.0650 0.1834 0.080 Uiso 1 1 calc R U . . .
C2 C 0.0373(4) 0.0551(3) 0.2954(17) 0.078(5) Uani 1 1 d D . . . .
C3 C 0.0083(7) 0.0225(5) 0.279(2) 0.060(7) Uiso 0.5 1 d . . P B 1
H56 H -0.0009 0.0130 0.2267 0.090 Uiso 0.5 1 calc R U P B 1
H57 H -0.0074 0.0284 0.3233 0.090 Uiso 0.5 1 calc R U P B 1
H58 H 0.0225 0.0130 0.3174 0.090 Uiso 0.5 1 calc R U P B 1
C4 C 0.0113(9) 0.0399(7) 0.419(3) 0.088(11) Uiso 0.5 1 d . . P C 2
H59 H 0.0105 0.0401 0.4922 0.133 Uiso 0.5 1 calc R U P C 2
H60 H 0.0150 0.0241 0.3961 0.133 Uiso 0.5 1 calc R U P C 2
H61 H -0.0079 0.0454 0.3924 0.133 Uiso 0.5 1 calc R U P C 2
C5 C 0.1576(3) 0.0951(2) 0.4389(12) 0.058(4) Uani 1 1 d D . . . .
H5A H 0.1367 0.0953 0.4650 0.070 Uiso 1 1 calc R U . . .
H5B H 0.1703 0.0862 0.4856 0.070 Uiso 1 1 calc R U . . .
C6 C 0.1693(2) 0.11951(19) 0.4297(14) 0.068(4) Uani 1 1 d D . . . .
C7 C 0.1540(5) 0.1581(2) 0.4055(19) 0.098(7) Uani 1 1 d D . . . .
H7A H 0.1353 0.1671 0.4005 0.147 Uiso 1 1 calc R U . . .
H7B H 0.1653 0.1595 0.3432 0.147 Uiso 1 1 calc R U . . .
H7C H 0.1661 0.1640 0.4609 0.147 Uiso 1 1 calc R U . . .
C8 C 0.0904(3) 0.0100(2) 0.4462(11) 0.054(3) Uani 1 1 d D . . . .
H8A H 0.1101 0.0124 0.4787 0.065 Uiso 1 1 calc R U . A 4
H8B H 0.0749 0.0186 0.4845 0.065 Uiso 1 1 calc R U . A 4
C9 C 0.0828(3) -0.0153(2) 0.4444(13) 0.073(5) Uani 1 1 d D . . . .
C11 C 0.1916(3) 0.0306(2) 0.2593(14) 0.064(4) Uani 1 1 d D . . . .
H11A H 0.2019 0.0166 0.2348 0.077 Uiso 1 1 calc R U . . .
H11B H 0.1839 0.0392 0.2008 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2139(3) 0.0456(2) 0.3142(9) 0.070(4) Uani 1 1 d D . . . .
C14 C 0.0629(3) -0.0182(2) 0.1535(14) 0.065(4) Uani 1 1 d D . . . .
H14A H 0.0526 -0.0144 0.2170 0.078 Uiso 1 1 calc R U . . .
H14B H 0.0658 -0.0036 0.1163 0.078 Uiso 1 1 calc R U . . .
C15 C 0.0430(2) -0.03377(16) 0.0940(10) 0.050(3) Uani 1 1 d D . . . .
C16 C 0.0024(3) -0.0351(3) -0.0188(13) 0.078(5) Uani 1 1 d D . . . .
H16A H -0.0114 -0.0245 -0.0533 0.116 Uiso 1 1 calc R U . . .
H16B H -0.0092 -0.0457 0.0231 0.116 Uiso 1 1 calc R U . . .
H16C H 0.0139 -0.0439 -0.0680 0.116 Uiso 1 1 calc R U . . .
C17 C 0.1723(3) -0.0486(2) 0.2270(10) 0.058(3) Uani 1 1 d D . . . .
H17A H 0.1527 -0.0555 0.2451 0.070 Uiso 1 1 calc R U . . .
H17B H 0.1831 -0.0597 0.1838 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1906(3) -0.0445(2) 0.3210(10) 0.065(4) Uani 1 1 d D . . . .
C19 C 0.2273(4) -0.0206(3) 0.3967(11) 0.079(5) Uani 1 1 d D . . . .
H19A H 0.2407 -0.0078 0.3785 0.118 Uiso 1 1 calc R U . . .
H19B H 0.2394 -0.0338 0.4188 0.118 Uiso 1 1 calc R U . . .
H19C H 0.2140 -0.0157 0.4508 0.118 Uiso 1 1 calc R U . . .
C20 C 0.0905(4) -0.0633(3) -0.1223(11) 0.065(4) Uani 1 1 d D . . . .
H20A H 0.1109 -0.0702 -0.1239 0.079 Uiso 1 1 calc R U . D 1
H20B H 0.0779 -0.0723 -0.0756 0.079 Uiso 1 1 calc R U . D 1
C21 C 0.0708(9) -0.0680(11) -0.211(2) 0.044(18) Uiso 0.2 1 d D . P E 4
C22 C 0.0319(9) -0.0585(8) -0.314(2) 0.092(12) Uiso 0.5 1 d D . P E 1
H68 H 0.0108 -0.0545 -0.3022 0.139 Uiso 0.5 1 calc R U P E 1
H69 H 0.0332 -0.0740 -0.3429 0.139 Uiso 0.5 1 calc R U P E 1
H70 H 0.0409 -0.0473 -0.3599 0.139 Uiso 0.5 1 calc R U P E 1
C23 C 0.0581(15) -0.0520(11) -0.366(2) 0.084(17) Uiso 0.3 1 d D . P E 3
H71 H 0.0410 -0.0419 -0.3816 0.126 Uiso 0.3 1 calc R U P E 3
H72 H 0.0538 -0.0677 -0.3905 0.126 Uiso 0.3 1 calc R U P E 3
H73 H 0.0763 -0.0461 -0.3985 0.126 Uiso 0.3 1 calc R U P E 3
C24 C 0.024(3) -0.083(2) -0.261(8) 0.12(4) Uiso 0.2 1 d D . P E 4
C25 C 0.1956(3) -0.0207(3) -0.0790(11) 0.057(3) Uani 1 1 d D . . . .
H25A H 0.2061 -0.0203 -0.1441 0.069 Uiso 1 1 calc R U . . .
H25B H 0.1899 -0.0047 -0.0619 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2173(3) -0.02950(18) -0.0011(10) 0.057(3) Uani 1 1 d D . . . .
C27 C 0.2569(3) -0.0197(3) 0.1074(12) 0.070(4) Uani 1 1 d D . . . .
H27A H 0.2689 -0.0063 0.1271 0.105 Uiso 1 1 calc R U . . .
H27B H 0.2702 -0.0317 0.0799 0.105 Uiso 1 1 calc R U . . .
H27C H 0.2464 -0.0259 0.1659 0.105 Uiso 1 1 calc R U . . .
C29 C 0.0327(6) 0.0083(5) -0.2880(16) 0.025(5) Uiso 0.33 1 d D . P F 2
C30 C 0.0104(7) 0.0129(7) -0.445(3) 0.053(9) Uiso 0.33 1 d D . P F 2
C32 C 0.0100(15) 0.0601(9) -0.242(6) 0.11(2) Uiso 0.33 1 d D . P F 1
H62 H 0.0055 0.0690 -0.1822 0.159 Uiso 0.33 1 calc R U P F 1
H63 H -0.0088 0.0551 -0.2735 0.159 Uiso 0.33 1 calc R U P F 1
H64 H 0.0214 0.0697 -0.2893 0.159 Uiso 0.33 1 calc R U P F 1
C33 C 0.1639(3) -0.01152(19) -0.3972(10) 0.048(3) Uani 1 1 d D . . . .
H33A H 0.1432 -0.0140 -0.4219 0.057 Uiso 1 1 calc R U . . .
H33B H 0.1753 -0.0028 -0.4481 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1791(2) -0.03440(18) -0.3764(10) 0.054(3) Uani 1 1 d D . . . .
C35 C 0.1723(5) -0.0746(2) -0.3654(17) 0.093(6) Uani 1 1 d D . . . .
H35A H 0.1567 -0.0863 -0.3756 0.139 Uiso 1 1 calc R U . . .
H35B H 0.1792 -0.0751 -0.2960 0.139 Uiso 1 1 calc R U . . .
H35C H 0.1893 -0.0777 -0.4098 0.139 Uiso 1 1 calc R U . . .
C37 C 0.0706(5) 0.0936(4) -0.415(3) 0.055(8) Uiso 0.5 1 d D . P G 1
C38 C 0.0826(8) 0.1337(4) -0.428(3) 0.063(8) Uiso 0.5 1 d D . P G 1
H74 H 0.0998 0.1433 -0.4479 0.095 Uiso 0.5 1 calc R U P G 1
H75 H 0.0773 0.1370 -0.3591 0.095 Uiso 0.5 1 calc R U P G 1
H76 H 0.0654 0.1372 -0.4717 0.095 Uiso 0.5 1 calc R U P G 1
C40 C 0.1951(4) 0.0522(3) -0.1393(11) 0.056(5) Uiso 0.7 1 d D . P H 1
C41 C 0.2217(6) 0.0518(4) 0.0150(13) 0.076(6) Uiso 0.7 1 d D . P H 1
H104 H 0.2411 0.0569 0.0419 0.113 Uiso 0.7 1 calc R U P H 1
H105 H 0.2198 0.0350 0.0226 0.113 Uiso 0.7 1 calc R U P H 1
H106 H 0.2054 0.0595 0.0512 0.113 Uiso 0.7 1 calc R U P H 1
C42 C 0.2171(12) 0.0776(10) -0.284(5) 0.10(2) Uiso 0.3 1 d D . P H 2
C43 C 0.0590(4) 0.0943(3) -0.1080(16) 0.087(6) Uani 1 1 d D . . . .
H43A H 0.0496 0.0881 -0.1693 0.104 Uiso 1 1 calc R U . . .
H43B H 0.0660 0.0810 -0.0677 0.104 Uiso 1 1 calc R U . . .
C44 C 0.0355(3) 0.10733(18) -0.0497(12) 0.067(4) Uani 1 1 d D . . . .
C45 C -0.0049(3) 0.1042(3) 0.0646(13) 0.074(5) Uani 1 1 d D . . . .
H45A H -0.0151 0.0923 0.1039 0.111 Uiso 1 1 calc R U . . .
H45B H -0.0194 0.1116 0.0199 0.111 Uiso 1 1 calc R U . . .
H45C H 0.0038 0.1158 0.1094 0.111 Uiso 1 1 calc R U . . .
C46 C 0.1625(4) 0.1360(3) -0.1928(14) 0.089(6) Uani 1 1 d D . . . .
C47 C 0.1855(8) 0.1348(5) -0.276(2) 0.093(12) Uiso 0.6 1 d D . P I .
C48 C 0.2165(7) 0.1581(7) -0.383(3) 0.062(9) Uiso 0.4 1 d D . P I 2
C49 C 0.0826(4) 0.1472(3) 0.1535(12) 0.074(5) Uani 1 1 d D . . . .
H49A H 0.1028 0.1541 0.1610 0.089 Uiso 1 1 calc R U . . .
H49B H 0.0715 0.1560 0.1020 0.089 Uiso 1 1 calc R U . . .
C50 C 0.0659(4) 0.1484(3) 0.2512(10) 0.071(4) Uani 1 1 d D . . . .
C52 C 0.1896(4) 0.1082(4) 0.1165(19) 0.106(8) Uani 1 1 d D . . . .
H52A H 0.1989 0.1068 0.1833 0.127 Uiso 1 1 calc R U . . .
H52B H 0.1853 0.0925 0.0918 0.127 Uiso 1 1 calc R U . . .
C53 C 0.2120(4) 0.1195(3) 0.0474(17) 0.099(6) Uani 1 1 d D . . . .
C54 C 0.2553(6) 0.1132(7) -0.048(2) 0.178(16) Uani 1 1 d D . . . .
H53 H 0.2696 0.1009 -0.0652 0.267 Uiso 1 1 calc R U . . .
H54 H 0.2660 0.1260 -0.0157 0.267 Uiso 1 1 calc R U . . .
H55 H 0.2455 0.1189 -0.1088 0.267 Uiso 1 1 calc R U . . .
O1 O 0.0344(3) 0.0542(2) 0.3867(10) 0.073(3) Uani 1 1 d . . . . .
O2 O 0.0241(3) 0.0414(3) 0.2344(11) 0.097(4) Uani 1 1 d . . . . .
O4 O 0.1466(2) 0.13402(15) 0.4232(10) 0.072(3) Uani 1 1 d D . . . .
O5 O 0.0575(3) -0.0228(2) 0.4279(12) 0.095(4) Uani 1 1 d D . . . .
O6 O 0.1067(3) -0.02840(15) 0.4598(9) 0.071(3) Uani 1 1 d D . . . .
O8 O 0.2288(2) 0.05927(17) 0.2527(9) 0.074(3) Uani 1 1 d D . . . .
O9 O 0.0451(2) -0.05465(14) 0.0918(9) 0.064(3) Uani 1 1 d D . . . .
O10 O 0.02306(19) -0.02173(15) 0.0436(8) 0.062(3) Uani 1 1 d D . . . .
O12 O 0.2095(2) -0.02718(17) 0.3107(8) 0.068(3) Uani 1 1 d D . . . .
O13 O 0.0929(7) -0.0708(4) -0.2926(16) 0.064(6) Uiso 0.5 1 d D . P E 1
O14 O 0.0482(5) -0.0581(4) -0.2196(19) 0.079(6) Uiso 0.5 1 d D . P E 1
O15 O 0.0626(6) -0.0527(4) -0.259(2) 0.045(6) Uiso 0.3 1 d D . P E 3
O16 O 0.0443(12) -0.0759(12) -0.184(5) 0.093(19) Uiso 0.2 1 d D . P E 4
O17 O 0.2174(2) -0.04939(15) 0.0293(9) 0.061(2) Uani 1 1 d D . . . .
O18 O 0.23502(18) -0.01290(16) 0.0323(8) 0.060(2) Uani 1 1 d D . . . .
O19 O 0.0077(8) 0.0040(11) -0.254(3) 0.116(16) Uiso 0.33 1 d D . P F 2
O20 O 0.0374(6) 0.0092(6) -0.3849(16) 0.056(7) Uiso 0.33 1 d D . P F 2
O21 O 0.0339(7) 0.0191(6) -0.3660(18) 0.055(7) Uiso 0.33 1 d D . P F 1
O22 O 0.0279(9) 0.0398(6) -0.216(3) 0.084(10) Uiso 0.33 1 d D . P F 1
O23 O 0.2053(2) -0.03640(17) -0.3515(10) 0.069(3) Uani 1 1 d D . . . .
O24 O 0.1601(2) -0.05166(15) -0.3874(9) 0.066(3) Uani 1 1 d D . . . .
O25 O 0.0510(6) 0.1036(7) -0.419(3) 0.120(14) Uiso 0.5 1 d D . P J 2
O26 O 0.0906(5) 0.1093(3) -0.4386(16) 0.053(5) Uiso 0.5 1 d D . P G 1
O27 O 0.0778(3) 0.1547(2) 0.3282(11) 0.090(4) Uani 1 1 d D . . . .
O29 O 0.2114(5) 0.1401(3) 0.0264(16) 0.140(7) Uani 1 1 d D . . . .
O30 O 0.2324(3) 0.1041(3) 0.0201(15) 0.130(6) Uani 1 1 d D . . . .
O31 O 0.1764(4) 0.0394(3) -0.1028(14) 0.084(5) Uiso 0.7 1 d D . P H 1
O32 O 0.2200(4) 0.0578(3) -0.0905(12) 0.083(5) Uiso 0.7 1 d D . P H 1
O35 O 0.0323(3) 0.12820(17) -0.0556(9) 0.073(3) Uani 1 1 d D . . . .
O36 O 0.0190(2) 0.09361(16) 0.0058(10) 0.076(3) Uani 1 1 d D . . . .
O38 O 0.1897(6) 0.1544(4) -0.323(2) 0.060(7) Uiso 0.4 1 d D . P I 2
C55 C 0.1185(4) 0.0350(5) 0.002(3) 0.087(8) Uiso 0.7 1 d D . P K 1
H102 H 0.1291 0.0212 0.0274 0.105 Uiso 0.7 1 calc R U P K 1
H103 H 0.1241 0.0369 -0.0689 0.105 Uiso 0.7 1 calc R U P K 1
Br1 Br 0.07803(8) 0.02992(7) 0.0100(3) 0.0995(9) Uiso 0.7 1 d D . P K 1
Br2 Br 0.13210(6) 0.06015(5) 0.0705(2) 0.0815(7) Uiso 0.7 1 d D . P K 1
Br3 Br 0.08687(19) 0.04242(17) 0.0196(8) 0.104(2) Uiso 0.3 1 d D . P L 2
Br4 Br 0.1553(2) 0.02774(18) -0.0120(8) 0.121(3) Uiso 0.3 1 d D . P L 2
O39 O 0.1818(6) -0.0504(5) 0.4039(13) 0.075(6) Uiso 0.5 1 d D . P M 3
O40 O 0.1921(6) -0.0603(4) 0.3813(19) 0.086(7) Uiso 0.5 1 d D . P M 1
O42 O 0.0114(10) 0.0215(12) -0.247(5) 0.14(2) Uiso 0.34 1 d D . P F 3
C57 C 0.0103(15) 0.027(2) -0.405(11) 0.24(7) Uiso 0.34 1 d D . P F 3
H65 H 0.0088 0.0315 -0.4749 0.359 Uiso 0.34 1 calc R U P F 3
H66 H -0.0035 0.0361 -0.3645 0.359 Uiso 0.34 1 calc R U P F 3
H67 H 0.0051 0.0104 -0.3988 0.359 Uiso 0.34 1 calc R U P F 3
O44 O 0.1979(5) 0.1545(3) -0.282(2) 0.048(5) Uiso 0.4 1 d D . P I 3
C60 C 0.1927(5) 0.1340(3) -0.245(3) 0.045(7) Uiso 0.4 1 d D . P I 3
C74 C 0.2259(7) 0.1574(7) -0.338(3) 0.094(10) Uiso 0.6 1 d D . P . .
C62 C 0.0939(12) 0.1376(4) -0.405(4) 0.106(16) Uiso 0.5 1 d D . P J 2
H77 H 0.1129 0.1462 -0.4113 0.158 Uiso 0.5 1 calc R U P J 2
H78 H 0.0851 0.1404 -0.3397 0.158 Uiso 0.5 1 calc R U P J 2
H79 H 0.0799 0.1428 -0.4573 0.158 Uiso 0.5 1 calc R U P J 2
C63 C 0.2470(8) 0.0746(5) 0.316(3) 0.066(9) Uiso 0.5 1 d D . P N 3
H96 H 0.2585 0.0852 0.2733 0.099 Uiso 0.5 1 calc R U P N 3
H97 H 0.2609 0.0653 0.3558 0.099 Uiso 0.5 1 calc R U P N 3
H98 H 0.2338 0.0835 0.3597 0.099 Uiso 0.5 1 calc R U P N 3
C64 C 0.2525(6) 0.0753(5) 0.281(3) 0.064(9) Uiso 0.5 1 d D . P N 1
H99 H 0.2598 0.0834 0.2216 0.096 Uiso 0.5 1 calc R U P N 1
H100 H 0.2691 0.0667 0.3115 0.096 Uiso 0.5 1 calc R U P N 1
H101 H 0.2446 0.0865 0.3288 0.096 Uiso 0.5 1 calc R U P N 1
C65 C 0.033(2) 0.1384(16) 0.371(5) 0.12(3) Uiso 0.3 1 d D . P O 3
H84 H 0.0178 0.1263 0.3846 0.179 Uiso 0.3 1 calc R U P O 3
H85 H 0.0229 0.1535 0.3713 0.179 Uiso 0.3 1 calc R U P O 3
H86 H 0.0483 0.1380 0.4232 0.179 Uiso 0.3 1 calc R U P O 3
C66 C 0.0164(5) 0.1460(4) 0.3254(16) 0.074(6) Uiso 0.7 1 d D . P P 1
H87 H -0.0044 0.1426 0.3060 0.111 Uiso 0.7 1 calc R U P P 1
H88 H 0.0175 0.1617 0.3529 0.111 Uiso 0.7 1 calc R U P P 1
H89 H 0.0230 0.1348 0.3758 0.111 Uiso 0.7 1 calc R U P P 1
C67 C 0.0774(5) 0.0980(5) -0.413(3) 0.051(7) Uiso 0.5 1 d D . P J 2
O48 O 0.0997(5) 0.1129(3) -0.4176(18) 0.059(6) Uiso 0.5 1 d D . P J 2
O49 O 0.0452(5) 0.0986(5) -0.390(2) 0.069(7) Uiso 0.5 1 d D . P G 1
O50 O 0.1905(7) 0.1259(7) 0.379(3) 0.072(10) Uiso 0.3 1 d D . P Q 3
O51 O 0.1962(3) 0.1244(3) 0.4309(14) 0.067(4) Uiso 0.7 1 d D . P Q 2
C68 C 0.1220(14) 0.030(3) 0.067(5) 0.27(11) Uiso 0.3 1 d D . P L 2
H107 H 0.1278 0.0395 0.1259 0.326 Uiso 0.3 1 calc R U P L 2
H108 H 0.1173 0.0145 0.0915 0.326 Uiso 0.3 1 calc R U P L 2
O52 O 0.0798(13) -0.0704(9) -0.297(3) 0.055(13) Uiso 0.2 1 d D . P E 4
O53 O 0.1052(9) -0.0758(7) -0.278(3) 0.075(12) Uiso 0.3 1 d D . P E 3
C70 C 0.0769(6) -0.0638(10) -0.2250(15) 0.079(15) Uiso 0.5 1 d D . P E 1
C69 C 0.0854(11) -0.0659(9) -0.2322(15) 0.056(13) Uiso 0.3 1 d D . P E 3
C71 C 0.1082(7) -0.0535(2) 0.445(2) 0.049(6) Uiso 0.5 1 d D . P R 2
H90 H 0.1285 -0.0590 0.4612 0.074 Uiso 0.5 1 calc R U P R 2
H91 H 0.1037 -0.0571 0.3750 0.074 Uiso 0.5 1 calc R U P R 2
H92 H 0.0935 -0.0611 0.4880 0.074 Uiso 0.5 1 calc R U P R 2
C72 C 0.0949(7) -0.0519(3) 0.460(2) 0.053(6) Uiso 0.5 1 d D . P R 3
H93 H 0.1114 -0.0629 0.4713 0.080 Uiso 0.5 1 calc R U P R 3
H94 H 0.0852 -0.0552 0.3964 0.080 Uiso 0.5 1 calc R U P R 3
H95 H 0.0801 -0.0535 0.5142 0.080 Uiso 0.5 1 calc R U P R 3
O54 O 0.2138(6) 0.0476(4) 0.4056(11) 0.063(6) Uiso 0.5 1 d D . P S 3
O55 O 0.2234(6) 0.0408(5) 0.3970(13) 0.076(7) Uiso 0.5 1 d D . P S 1
C75 C 0.0374(9) 0.0236(7) -0.2774(17) 0.119(12) Uiso 0.67 1 d D . P . .
O58 O 0.0411(8) 0.0303(6) -0.370(2) 0.070(9) Uiso 0.34 1 d D . P F 3
O61 O 0.0466(11) 0.1343(9) 0.274(4) 0.096(14) Uiso 0.3 1 d D . P O 3
O62 O 0.0358(3) 0.1443(3) 0.2382(11) 0.060(3) Uiso 0.7 1 d D . P P 1
O64 O 0.2016(15) 0.1198(10) -0.312(6) 0.20(3) Uiso 0.4 1 d D . P I 2
O65 O 0.1714(18) 0.1387(15) -0.352(5) 0.11(3) Uiso 0.2 1 d D . P I 1
O67 O 0.2084(5) 0.1179(3) -0.2715(18) 0.045(5) Uiso 0.4 1 d D . P I 3
O66 O 0.2096(16) 0.1470(16) -0.255(3) 0.14(4) Uiso 0.2 1 d D . P I 1
C77 C 0.0821(9) 0.0677(6) -0.419(3) 0.061(10) Uiso 0.5 1 d . . P G 1
H80 H 0.1005 0.0662 -0.4595 0.074 Uiso 0.5 1 calc R U P G 1
H81 H 0.0664 0.0572 -0.4455 0.074 Uiso 0.5 1 calc R U P G 1
C78 C 0.0885(7) 0.0730(5) -0.413(2) 0.046(7) Uiso 0.5 1 d . . P J 2
H82 H 0.1088 0.0722 -0.4428 0.055 Uiso 0.5 1 calc R U P J 2
H83 H 0.0748 0.0634 -0.4539 0.055 Uiso 0.5 1 calc R U P J 2
C79 C 0.0579(13) 0.0030(10) -0.232(4) 0.057(14) Uiso 0.33 1 d . . P F 2
C80 C 0.0606(6) 0.0093(5) -0.226(2) 0.055(7) Uiso 0.67 1 d . . P F 1
H109 H 0.0507 -0.0050 -0.2027 0.066 Uiso 0.67 1 calc R U P F 1
H110 H 0.0670 0.0179 -0.1656 0.066 Uiso 0.67 1 calc R U P F 1
C81 C 0.1938(4) 0.0608(2) -0.2454(11) 0.068(4) Uani 1 1 d D . . . .
C85 C 0.236(2) 0.082(2) -0.446(8) 0.19(5) Uiso 0.3 1 d D . P H 2
H111 H 0.2297 0.0866 -0.5126 0.282 Uiso 0.3 1 calc R U P H 2
H112 H 0.2445 0.0664 -0.4479 0.282 Uiso 0.3 1 calc R U P H 2
H113 H 0.2521 0.0928 -0.4234 0.282 Uiso 0.3 1 calc R U P H 2
O78 O 0.2110(16) 0.0830(12) -0.377(5) 0.15(2) Uiso 0.3 1 d D . P H 2
O80 O 0.231(3) 0.079(2) -0.205(7) 0.30(6) Uiso 0.3 1 d D . P H 2
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'
Br Br -0.2901 2.4595 '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
S16 Pd1 S1 176.66(14) . .
S16 Pd1 S15 82.25(16) . .
S1 Pd1 S15 96.96(13) . .
S16 Pd1 S2 98.34(14) . .
S1 Pd1 S2 82.88(13) . .
S15 Pd1 S2 172.21(15) . .
S16 Pd1 Pd8 46.61(13) . .
S1 Pd1 Pd8 134.49(11) . .
S15 Pd1 Pd8 46.46(10) . .
S2 Pd1 Pd8 129.38(10) . .
S16 Pd1 Pd2 136.35(11) . .
S1 Pd1 Pd2 46.31(8) . .
S15 Pd1 Pd2 129.48(11) . .
S2 Pd1 Pd2 45.97(8) . .
Pd8 Pd1 Pd2 130.58(5) . .
S2 Pd2 S4 96.45(11) . .
S2 Pd2 S3 174.30(14) . .
S4 Pd2 S3 82.82(11) . .
S2 Pd2 S1 83.09(12) . .
S4 Pd2 S1 177.22(14) . .
S3 Pd2 S1 97.91(12) . .
S2 Pd2 Pd1 46.42(9) . .
S4 Pd2 Pd1 134.90(10) . .
S3 Pd2 Pd1 131.28(9) . .
S1 Pd2 Pd1 46.11(8) . .
S5 Pd3 S4 171.29(13) . .
S5 Pd3 S3 97.94(11) . .
S4 Pd3 S3 82.95(12) . .
S5 Pd3 S6 81.66(11) . .
S4 Pd3 S6 98.58(12) . .
S3 Pd3 S6 172.57(13) . .
S5 Pd3 Pd4 45.25(8) . .
S4 Pd3 Pd4 139.03(10) . .
S3 Pd3 Pd4 130.27(9) . .
S6 Pd3 Pd4 45.31(8) . .
S5 Pd4 S6 81.91(11) . .
S5 Pd4 S8 172.68(12) . .
S6 Pd4 S8 97.50(12) . .
S5 Pd4 S7 98.90(11) . .
S6 Pd4 S7 168.90(12) . .
S8 Pd4 S7 83.09(13) . .
S5 Pd4 Pd5 138.92(9) . .
S6 Pd4 Pd5 127.15(9) . .
S8 Pd4 Pd5 46.43(9) . .
S7 Pd4 Pd5 46.75(8) . .
S5 Pd4 Pd3 45.11(8) . .
S6 Pd4 Pd3 45.74(8) . .
S8 Pd4 Pd3 137.85(9) . .
S7 Pd4 Pd3 128.64(9) . .
Pd5 Pd4 Pd3 132.82(4) . .
S9 Pd5 S8 174.13(13) . .
S9 Pd5 S7 96.92(12) . .
S8 Pd5 S7 83.17(12) . .
S9 Pd5 S10 83.15(12) . .
S8 Pd5 S10 97.52(11) . .
S7 Pd5 S10 172.59(12) . .
S9 Pd5 Pd4 136.56(9) . .
S8 Pd5 Pd4 46.55(8) . .
S7 Pd5 Pd4 46.73(9) . .
S10 Pd5 Pd4 129.56(9) . .
S9 Pd5 Pd6 46.48(9) . .
S8 Pd5 Pd6 137.10(9) . .
S7 Pd5 Pd6 129.17(9) . .
S10 Pd5 Pd6 46.63(7) . .
Pd4 Pd5 Pd6 132.63(4) . .
S12 Pd6 S9 175.71(14) . .
S12 Pd6 S11 82.20(14) . .
S9 Pd6 S11 97.61(14) . .
S12 Pd6 S10 97.71(12) . .
S9 Pd6 S10 83.08(11) . .
S11 Pd6 S10 172.08(13) . .
S12 Pd6 Pd5 136.59(11) . .
S9 Pd6 Pd5 46.29(9) . .
S11 Pd6 Pd5 129.27(11) . .
S10 Pd6 Pd5 46.73(8) . .
S12 Pd7 S13 172.86(16) . .
S12 Pd7 S11 82.29(14) . .
S13 Pd7 S11 97.00(15) . .
S12 Pd7 S14 98.85(15) . .
S13 Pd7 S14 82.79(17) . .
S11 Pd7 S14 172.35(16) . .
S13 Pd8 S15 97.01(15) . .
S13 Pd8 S16 175.25(14) . .
S15 Pd8 S16 81.88(16) . .
S13 Pd8 S14 82.74(18) . .
S15 Pd8 S14 170.57(15) . .
S16 Pd8 S14 99.12(17) . .
S13 Pd8 Pd1 135.41(11) . .
S15 Pd8 Pd1 46.50(10) . .
S16 Pd8 Pd1 46.12(10) . .
S14 Pd8 Pd1 128.67(14) . .
C1 S1 Pd1 107.0(5) . .
C1 S1 Pd2 108.7(5) . .
Pd1 S1 Pd2 87.59(11) . .
C5 S2 Pd2 104.7(4) . .
C5 S2 Pd1 105.4(5) . .
Pd2 S2 Pd1 87.61(13) . .
C8 S3 Pd2 104.0(4) . .
C8 S3 Pd3 102.8(5) . .
Pd2 S3 Pd3 89.61(12) . .
C11 S4 Pd3 108.8(5) . .
C11 S4 Pd2 107.1(5) . .
Pd3 S4 Pd2 89.98(11) . .
C14 S5 Pd3 108.9(4) . .
C14 S5 Pd4 112.2(7) . .
Pd3 S5 Pd4 89.64(11) . .
C17 S6 Pd4 104.4(4) . .
C17 S6 Pd3 105.3(5) . .
Pd4 S6 Pd3 88.95(11) . .
C20 S7 Pd4 107.5(5) . .
C20 S7 Pd5 104.5(5) . .
Pd4 S7 Pd5 86.52(11) . .
C25 S8 Pd5 108.1(4) . .
C25 S8 Pd4 111.0(5) . .
Pd5 S8 Pd4 87.02(11) . .
C80 S9 Pd5 110.4(9) . .
C79 S9 Pd5 109.3(19) . .
C80 S9 Pd6 107.8(9) . .
C79 S9 Pd6 120.4(19) . .
Pd5 S9 Pd6 87.24(12) . .
C33 S10 Pd6 106.8(4) . .
C33 S10 Pd5 102.0(4) . .
Pd6 S10 Pd5 86.64(11) . .
C78 S11 Pd7 99.5(10) . .
C77 S11 Pd7 112.9(13) . .
C78 S11 Pd6 103.8(10) . .
C77 S11 Pd6 102.9(12) . .
Pd7 S11 Pd6 89.84(15) . .
C81 S12 Pd7 111.4(5) . .
C81 S12 Pd6 113.9(5) . .
Pd7 S12 Pd6 90.32(13) . .
C43 S13 Pd7 106.7(4) . .
C43 S13 Pd8 110.7(8) . .
Pd7 S13 Pd8 90.43(16) . .
C46 S14 Pd8 102.3(5) . .
C46 S14 Pd7 106.1(7) . .
Pd8 S14 Pd7 89.33(16) . .
C49 S15 Pd8 106.2(5) . .
C49 S15 Pd1 104.5(6) . .
Pd8 S15 Pd1 87.04(14) . .
C52 S16 Pd1 107.0(6) . .
C52 S16 Pd8 110.2(9) . .
Pd1 S16 Pd8 87.27(16) . .
C2 C1 S1 112.9(13) . .
O1 C2 O2 124.0(15) . .
O1 C2 C1 122.6(19) . .
O2 C2 C1 113.3(18) . .
C6 C5 S2 108.2(11) . .
O50 C6 O4 111(2) . .
O51 C6 O4 126.7(13) . .
O50 C6 C5 126(2) . .
O51 C6 C5 123.6(13) . .
O4 C6 C5 109.7(10) . .
C9 C8 S3 108.4(10) . .
O5 C9 O6 124.2(13) . .
O5 C9 C8 123.6(13) . .
O6 C9 C8 112.1(10) . .
C12 C11 S4 111.8(11) . .
O55 C12 O8 122.4(17) . .
O54 C12 O8 124.8(16) . .
O55 C12 C11 122.6(17) . .
O54 C12 C11 122.3(16) . .
O8 C12 C11 111.6(11) . .
C15 C14 S5 113.5(9) . .
O9 C15 O10 124.4(10) . .
O9 C15 C14 124.8(11) . .
O10 C15 C14 110.7(9) . .
C18 C17 S6 111.7(9) . .
O40 C18 O12 127.1(17) . .
O39 C18 O12 120.6(17) . .
O40 C18 C17 117.5(17) . .
O39 C18 C17 122.8(16) . .
O12 C18 C17 111.9(10) . .
C69 C20 S7 114(2) . .
C21 C20 S7 116(3) . .
C70 C20 S7 109(2) . .
O52 C21 O16 121(5) . .
O52 C21 C20 125(4) . .
O16 C21 C20 111(4) . .
O16 C24 O29 79(6) . 7_544
C26 C25 S8 114.6(9) . .
O17 C26 O18 124.7(11) . .
O17 C26 C25 123.4(11) . .
O18 C26 C25 111.8(10) . .
C75 C29 O19 110(4) . .
C75 C29 O20 94(3) . .
O19 C29 O20 121(3) . .
C75 C29 C79 87(4) . .
O19 C29 C79 119(4) . .
O20 C29 C79 115(3) . .
O20 C30 C30 108(3) . 2
C34 C33 S10 106.8(9) . .
O23 C34 O24 124.9(11) . .
O23 C34 C33 124.0(10) . .
O24 C34 C33 111.1(10) . .
O49 C37 O26 122(3) . .
O49 C37 C77 122(3) . .
O26 C37 C77 116(2) . .
O31 C40 O32 121.4(17) . .
O31 C40 C81 123.5(16) . .
O32 C40 C81 114.8(14) . .
O80 C42 O78 155(8) . .
O80 C42 C81 95(7) . .
O78 C42 C81 110(5) . .
C44 C43 S13 114.1(10) . .
O35 C44 O36 124.9(12) . .
O35 C44 C43 122.9(12) . .
O36 C44 C43 112.2(10) . .
C47 C46 C60 20.1(19) . .
C47 C46 S14 110.8(14) . .
C60 C46 S14 102.2(13) . .
C60 C47 O44 82(5) . .
O64 C47 O38 110(4) . .
O65 C47 O66 120(5) . .
C60 C47 O67 58(3) . .
O44 C47 O67 108(3) . .
C60 C47 C46 80.5(18) . .
O64 C47 C46 136(4) . .
O65 C47 C46 105(5) . .
O44 C47 C46 108(2) . .
O38 C47 C46 114(2) . .
O66 C47 C46 112(3) . .
O67 C47 C46 120(2) . .
C74 C48 O38 90(4) . .
C50 C49 S15 109.2(11) . .
O27 C50 O61 107(3) . .
O27 C50 O62 125.6(15) . .
O27 C50 C49 122.8(17) . .
O61 C50 C49 122(3) . .
O62 C50 C49 111.2(14) . .
C53 C52 S16 113.6(14) . .
O29 C53 O30 127.3(18) . .
O29 C53 C52 123.3(17) . .
O30 C53 C52 109.2(15) . .
C2 O1 C4 115(2) . .
C2 O2 C3 115.6(19) . .
C6 O4 C7 116.9(13) . .
C9 O6 C72 104.2(15) . .
C9 O6 C71 125.6(15) . .
C12 O8 C64 126(2) . .
C12 O8 C63 106.1(18) . .
C15 O10 C16 116.0(10) . .
C18 O12 C19 117.8(12) . .
C70 O14 C22 115(3) . .
C69 O15 C23 113(3) . .
C21 O16 C24 118(7) . .
C26 O18 C27 115.9(11) . .
O19 O19 C29 150(8) 2 .
O19 O19 C75 168(6) 2 .
C29 O19 C75 29(2) . .
C29 O20 C30 115(3) . .
C29 O20 C75 33.5(17) . .
C30 O20 C75 114(3) . .
C75 O22 C32 126(5) . .
C34 O24 C35 115.3(12) . .
C37 O26 C38 119(2) . .
C53 O29 C24 156(4) . 3
C53 O30 C54 114(2) . .
C40 O32 C41 117.8(17) . .
C44 O36 C45 117.3(11) . .
C47 O38 C48 121(3) . .
C47 O38 C74 107(3) . .
C48 O38 C74 26.7(19) . .
Br2 C55 Br1 115.2(16) . .
C47 O44 C60 24(2) . .
C47 O44 C74 121(2) . .
C60 O44 C74 117(2) . .
C47 C60 O67 100(5) . .
C47 C60 O44 74(4) . .
O67 C60 O44 118(2) . .
C47 C60 C46 79.4(18) . .
O67 C60 C46 134(2) . .
O44 C60 C46 105.4(15) . .
C48 C74 O38 63(3) . .
O25 C67 O48 123(3) . .
O25 C67 C78 124(3) . .
O48 C67 C78 112(2) . .
C67 O48 C62 120(3) . .
Br4 C68 Br3 121(2) . .
O13 C70 O14 133(2) . .
O13 C70 C20 117(2) . .
O14 C70 C20 109.6(19) . .
O53 C69 O15 134(3) . .
O53 C69 C20 116(3) . .
O15 C69 C20 109(2) . .
O42 C75 O58 117(5) . .
O21 C75 O22 136(4) . .
O21 C75 C80 115(3) . .
O22 C75 C80 109(3) . .
C29 C75 C79 58(3) . .
C29 C75 O20 52.2(18) . .
C79 C75 O20 87(3) . .
C29 C75 O19 41(3) . .
C79 C75 O19 83(3) . .
O20 C75 O19 80(2) . .
C75 O58 C57 98(7) . .
C50 O61 C65 114(5) . .
C50 O62 C66 117.8(16) . .
C60 O67 C47 22(2) . .
C47 O66 C74 118(3) . .
C37 C77 S11 103(2) . .
C67 C78 S11 111(2) . .
C29 C79 C75 35(2) . .
C29 C79 S9 119(4) . .
C75 C79 S9 112(3) . .
C75 C80 S9 119(2) . .
C42 C81 S12 112(3) . .
C40 C81 S12 121.2(12) . .
C42 O78 C85 116(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 S16 2.316(4) .
Pd1 S1 2.323(3) .
Pd1 S15 2.332(4) .
Pd1 S2 2.335(4) .
Pd1 Pd8 3.2102(17) .
Pd1 Pd2 3.2212(13) .
Pd2 S2 2.318(3) .
Pd2 S4 2.324(3) .
Pd2 S3 2.325(3) .
Pd2 S1 2.331(3) .
Pd3 S5 2.309(3) .
Pd3 S4 2.314(3) .
Pd3 S3 2.329(3) .
Pd3 S6 2.334(3) .
Pd3 Pd4 3.2590(15) .
Pd4 S5 2.315(3) .
Pd4 S6 2.317(3) .
Pd4 S8 2.320(3) .
Pd4 S7 2.328(4) .
Pd4 Pd5 3.1917(15) .
Pd5 S9 2.315(3) .
Pd5 S8 2.316(3) .
Pd5 S7 2.329(3) .
Pd5 S10 2.333(3) .
Pd5 Pd6 3.1983(14) .
Pd6 S12 2.314(4) .
Pd6 S9 2.322(4) .
Pd6 S11 2.324(3) .
Pd6 S10 2.329(3) .
Pd7 S12 2.312(3) .
Pd7 S13 2.318(3) .
Pd7 S11 2.321(5) .
Pd7 S14 2.342(5) .
Pd8 S13 2.321(5) .
Pd8 S15 2.330(4) .
Pd8 S16 2.336(5) .
Pd8 S14 2.342(4) .
S1 C1 1.812(17) .
S2 C5 1.816(16) .
S3 C8 1.795(15) .
S4 C11 1.804(17) .
S5 C14 1.790(14) .
S6 C17 1.809(13) .
S7 C20 1.813(16) .
S8 C25 1.791(14) .
S9 C80 1.81(3) .
S9 C79 1.81(6) .
S10 C33 1.827(14) .
S11 C78 1.82(3) .
S11 C77 1.84(4) .
S12 C81 1.818(17) .
S13 C43 1.779(17) .
S14 C46 1.814(18) .
S15 C49 1.821(18) .
S16 C52 1.83(2) .
C1 C2 1.502(13) .
C2 O1 1.23(2) .
C2 O2 1.28(2) .
C3 O2 1.43(3) .
C4 O1 1.39(4) .
C5 C6 1.509(11) .
C6 O50 1.221(11) .
C6 O51 1.227(10) .
C6 O4 1.315(10) .
C7 O4 1.451(10) .
C8 C9 1.499(13) .
C9 O5 1.223(10) .
C9 O6 1.323(10) .
C11 C12 1.509(11) .
C12 O55 1.220(11) .
C12 O54 1.232(11) .
C12 O8 1.319(10) .
C14 C15 1.491(12) .
C15 O9 1.212(9) .
C15 O10 1.315(10) .
C16 O10 1.464(10) .
C17 C18 1.518(11) .
C18 O40 1.225(11) .
C18 O39 1.227(11) .
C18 O12 1.314(10) .
C19 O12 1.451(10) .
C20 C69 1.499(15) .
C20 C21 1.503(15) .
C20 C70 1.505(15) .
C21 O52 1.224(12) .
C21 O16 1.318(12) .
C22 O14 1.456(12) .
C23 O15 1.457(12) .
C24 O16 1.460(12) .
C24 O29 1.74(14) 7_544
C25 C26 1.509(11) .
C26 O17 1.221(9) .
C26 O18 1.321(10) .
C27 O18 1.455(10) .
C29 C75 0.92(4) .
C29 O19 1.222(12) .
C29 O20 1.318(12) .
C29 C79 1.38(6) .
C30 O20 1.457(12) .
C30 C30 1.75(8) 2
C32 O22 1.458(12) .
C33 C34 1.510(10) .
C34 O23 1.221(10) .
C34 O24 1.315(10) .
C35 O24 1.462(10) .
C37 O49 1.213(11) .
C37 O26 1.307(11) .
C37 C77 1.58(4) .
C38 O26 1.462(11) .
C40 O31 1.221(11) .
C40 O32 1.322(11) .
C40 C81 1.510(12) .
C41 O32 1.460(11) .
C42 O80 1.223(12) .
C42 O78 1.315(12) .
C42 C81 1.509(13) .
C43 C44 1.507(11) .
C44 O35 1.218(10) .
C44 O36 1.311(10) .
C45 O36 1.459(10) .
C46 C47 1.510(12) .
C46 C60 1.515(12) .
C47 C60 0.53(5) .
C47 O64 1.223(12) .
C47 O65 1.224(12) .
C47 O44 1.27(4) .
C47 O38 1.312(12) .
C47 O66 1.315(12) .
C47 O67 1.41(4) .
C48 C74 0.73(5) .
C48 O38 1.458(12) .
C49 C50 1.506(11) .
C50 O27 1.216(10) .
C50 O61 1.23(5) .
C50 O62 1.37(2) .
C52 C53 1.506(12) .
C53 O29 1.225(11) .
C53 O30 1.325(11) .
C54 O30 1.465(11) .
O6 C72 1.459(11) .
O6 C71 1.467(11) .
O8 C64 1.453(11) .
O8 C63 1.467(11) .
O13 C70 1.224(11) .
O14 C70 1.319(12) .
O15 C69 1.315(12) .
O19 O19 0.83(7) 2
O19 C75 1.76(5) .
O20 C75 1.66(3) .
O21 C75 1.227(12) .
O22 C75 1.321(12) .
O25 C67 1.219(11) .
O29 C24 1.74(14) 3
O38 C74 1.63(4) .
C55 Br2 1.821(18) .
C55 Br1 1.827(18) .
Br3 C68 1.83(2) .
Br4 C68 1.83(2) .
O42 C75 1.228(12) .
C57 O58 1.459(12) .
O44 C60 1.309(11) .
O44 C74 1.460(12) .
C60 O67 1.221(11) .
C74 O66 1.461(12) .
C62 O48 1.461(12) .
C65 O61 1.459(12) .
C66 O62 1.456(11) .
C67 O48 1.314(12) .
C67 C78 1.53(4) .
O53 C69 1.220(12) .
C75 O58 1.315(12) .
C75 C80 1.49(4) .
C75 C79 1.62(7) .
C85 O78 1.461(12) .
