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#$Date: 2016-03-21 18:58:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178831 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/85/4108559.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_4108559
loop_
_publ_author_name
'Minoru Mitsumi'
'Hidekazu Ueda'
'Kazumi Furukawa'
'Yoshiki Ozawa'
'Koshiro Toriumi'
'Mohamedally Kurmoo'
_publ_contact_author_address
; 
Department of Material Science
Graduate School of Material Science
University of Hyogo
3-2-1 Kouto, Kamigori-cho, Ako-gun, Hyogo 678-1297, Japan 
;
_publ_contact_author_email       mitsumi@sci.u-hyogo.ac.jp
_publ_contact_author_fax         +81-791-58-0154
_publ_contact_author_name        'Mitsumi, Minoru'
_publ_contact_author_phone       +81-791-58-0153
_publ_section_title
;
 Constructing Highly Conducting Metal-Metal Bonded Solids by
 Electrocrystallization of [PtII2(RCS2)4] (RCS2-= Dithiocarboxylato, R =
 Methyl or Ethyl)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14102
_journal_page_last               14104
_journal_paper_doi               10.1021/ja805794a
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C60 H100 Cl2 O8 Pt10 S40'
_chemical_formula_sum            'C60 H100 Cl2 O8 Pt10 S40'
_chemical_formula_weight         4253.79
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.971(1)
_cell_length_b                   13.971(1)
_cell_length_c                   28.774(1)
_cell_measurement_reflns_used    65368
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      0.994
_cell_volume                     5616.4(6)
_computing_cell_refinement       'SCALEPACK (Otwinoski & Minor,1997)'
_computing_data_collection       'DENZO (Otwinoski & Minor,1997)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (A. Altomare, 1999)'
_diffrn_ambient_temperature      298(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'oscillation IP camera'
_diffrn_measurement_method       'phi-axis oscillation'
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         'SPring-8 8GeV synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5643(4)
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            65368
_diffrn_reflns_theta_full        23.78
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    6.851
_exptl_absorpt_correction_T_max  0.57833
_exptl_absorpt_correction_T_min  0.55200
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PLATON-MULABS (A. L. Spek, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             3956
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+26.4939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3025
_reflns_number_total             4286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805794a_si_003.cif
_cod_data_source_block           '[Pt2(EtCS2)4]5(ClO4)2_298K'
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4108559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, x, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, -x, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.2500 0.2500 -0.193341(13) 0.03402(10) Uani 1 4 d S . .
Pt2 Pt 0.2500 0.2500 -0.098794(12) 0.03058(9) Uani 1 4 d S . .
Pt3 Pt 0.2500 0.2500 0.008252(11) 0.02683(9) Uani 1 4 d S . .
Pt4 Pt 0.2500 0.2500 0.101676(10) 0.02405(9) Uani 1 4 d S . .
Pt5 Pt 0.2500 0.2500 0.204113(10) 0.02215(8) Uani 1 4 d S . .
S1 S 0.40599(11) 0.19397(11) -0.19548(5) 0.0447(3) Uani 1 1 d . . .
S2 S 0.41540(10) 0.26894(11) -0.09707(5) 0.0418(3) Uani 1 1 d . . .
S3 S 0.37302(10) 0.13746(10) 0.00666(4) 0.0385(3) Uani 1 1 d . . .
S4 S 0.41082(9) 0.20676(10) 0.10422(4) 0.0334(3) Uani 1 1 d . . .
S5 S 0.39512(9) 0.33247(9) 0.20243(4) 0.0310(2) Uani 1 1 d . A .
C1 C 0.4627(4) 0.2239(4) -0.14606(18) 0.0432(13) Uani 1 1 d . . .
C2 C 0.5694(5) 0.2061(6) -0.1450(2) 0.070(2) Uani 1 1 d . . .
H2A H 0.6009 0.2605 -0.1307 0.084 Uiso 1 1 calc R . .
H2B H 0.5928 0.2005 -0.1766 0.084 Uiso 1 1 calc R . .
C3 C 0.5956(8) 0.1151(8) -0.1181(4) 0.118(4) Uani 1 1 d . . .
H3A H 0.6218 0.1324 -0.0884 0.177 Uiso 1 1 calc R . .
H3B H 0.6422 0.0793 -0.1354 0.177 Uiso 1 1 calc R . .
H3C H 0.5393 0.0768 -0.1136 0.177 Uiso 1 1 calc R . .
C4 C 0.4381(4) 0.1473(4) 0.05555(15) 0.0331(10) Uani 1 1 d . . .
C5 C 0.5347(4) 0.0965(5) 0.05555(19) 0.0495(15) Uani 1 1 d . . .
H5A H 0.5542 0.0862 0.0875 0.059 Uiso 1 1 calc R . .
H5B H 0.5269 0.0342 0.0412 0.059 Uiso 1 1 calc R . .
C6 C 0.6104(6) 0.1475(8) 0.0316(4) 0.118(4) Uani 1 1 d . . .
H6A H 0.5912 0.1600 0.0001 0.177 Uiso 1 1 calc R . .
H6B H 0.6675 0.1092 0.0315 0.177 Uiso 1 1 calc R . .
H6C H 0.6228 0.2069 0.0472 0.177 Uiso 1 1 calc R . .
C7 C 0.4013(3) 0.4013(3) 0.2500 0.0325(13) Uani 1 2 d S . .
C8 C 0.4662(17) 0.4882(16) 0.2454(12) 0.041(5) Uani 0.50 1 d P A -1
H8A H 0.5268 0.4682 0.2321 0.049 Uiso 0.50 1 calc PR A -1
H8B H 0.4791 0.5137 0.2761 0.049 Uiso 0.50 1 calc PR A -1
C9 C 0.4236(12) 0.5682(9) 0.2150(5) 0.070(4) Uani 0.50 1 d P A -1
H9A H 0.4366 0.5549 0.1829 0.105 Uiso 0.50 1 calc PR A -1
H9B H 0.4520 0.6283 0.2234 0.105 Uiso 0.50 1 calc PR A -1
H9C H 0.3557 0.5712 0.2198 0.105 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.2500 0.6713(8) 0.2500 0.141(3) Uiso 0.50 2 d SP . 2
O1 O 0.2500 0.7500 0.2914(5) 0.170 Uiso 1 2 d S . 2
O2 O 0.3471(15) 0.6391(15) 0.2413(7) 0.170 Uiso 0.50 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0004 0.0010 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
H H 0.0000 0.0000 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
Cl Cl 0.0846 0.1000 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
O O 0.0029 0.0036 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
Pt Pt -1.3269 5.7778 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
S S 0.0697 0.0776 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
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
S1 Pt1 S1 176.95(7) 8 7
S1 Pt1 S1 89.960(2) 8 .
S1 Pt1 S1 89.958(2) 7 .
S1 Pt1 S1 89.959(2) 8 2
S1 Pt1 S1 89.960(2) 7 2
S1 Pt1 S1 176.95(7) . 2
S1 Pt1 Pt2 91.52(3) 8 .
S1 Pt1 Pt2 91.52(3) 7 .
S1 Pt1 Pt2 91.52(3) . .
S1 Pt1 Pt2 91.52(3) 2 .
S2 Pt2 S2 89.975(1) 7 2
S2 Pt2 S2 89.974(1) 7 .
S2 Pt2 S2 177.55(7) 2 .
S2 Pt2 S2 177.55(7) 7 8
S2 Pt2 S2 89.973(1) 2 8
S2 Pt2 S2 89.974(1) . 8
S2 Pt2 Pt1 91.23(3) 7 .
S2 Pt2 Pt1 91.23(3) 2 .
S2 Pt2 Pt1 91.22(3) . .
S2 Pt2 Pt1 91.23(3) 8 .
S2 Pt2 Pt3 88.77(3) 7 .
S2 Pt2 Pt3 88.77(3) 2 .
S2 Pt2 Pt3 88.78(3) . .
S2 Pt2 Pt3 88.77(3) 8 .
Pt1 Pt2 Pt3 180.0 . .
S3 Pt3 S3 89.977(1) 2 8
S3 Pt3 S3 89.980(2) 2 7
S3 Pt3 S3 177.75(6) 8 7
S3 Pt3 S3 177.74(6) 2 .
S3 Pt3 S3 89.978(2) 8 .
S3 Pt3 S3 89.977(1) 7 .
S3 Pt3 Pt4 91.13(3) 2 .
S3 Pt3 Pt4 91.13(3) 8 .
S3 Pt3 Pt4 91.13(3) 7 .
S3 Pt3 Pt4 91.13(3) . .
S3 Pt3 Pt2 88.87(3) 2 .
S3 Pt3 Pt2 88.87(3) 8 .
S3 Pt3 Pt2 88.87(3) 7 .
S3 Pt3 Pt2 88.87(3) . .
Pt4 Pt3 Pt2 180.0 . .
S4 Pt4 S4 176.40(6) 8 7
S4 Pt4 S4 89.944(2) 8 .
S4 Pt4 S4 89.942(2) 7 .
S4 Pt4 S4 89.943(2) 8 2
S4 Pt4 S4 89.944(2) 7 2
S4 Pt4 S4 176.40(6) . 2
S4 Pt4 Pt3 91.80(3) 8 .
S4 Pt4 Pt3 91.80(3) 7 .
S4 Pt4 Pt3 91.80(3) . .
S4 Pt4 Pt3 91.80(3) 2 .
S4 Pt4 Pt5 88.20(3) 8 .
S4 Pt4 Pt5 88.20(3) 7 .
S4 Pt4 Pt5 88.20(3) . .
S4 Pt4 Pt5 88.20(3) 2 .
Pt3 Pt4 Pt5 180.0 . .
S5 Pt5 S5 89.975(1) 2 8
S5 Pt5 S5 177.62(5) 2 .
S5 Pt5 S5 89.975(1) 8 .
S5 Pt5 S5 89.975(1) 2 7
S5 Pt5 S5 177.62(5) 8 7
S5 Pt5 S5 89.976(1) . 7
S5 Pt5 Pt5 91.19(3) 2 3
S5 Pt5 Pt5 91.19(3) 8 3
S5 Pt5 Pt5 91.19(3) . 3
S5 Pt5 Pt5 91.19(3) 7 3
S5 Pt5 Pt4 88.81(3) 2 .
S5 Pt5 Pt4 88.81(3) 8 .
S5 Pt5 Pt4 88.81(3) . .
S5 Pt5 Pt4 88.81(3) 7 .
Pt5 Pt5 Pt4 180.0 3 .
C1 S1 Pt1 109.7(2) . .
C1 S2 Pt2 109.3(2) . .
C4 S3 Pt3 109.12(18) . .
C4 S4 Pt4 108.83(18) . .
C7 S5 Pt5 108.2(2) . .
C2 C1 S2 115.6(4) . .
C2 C1 S1 116.2(4) . .
S2 C1 S1 128.2(4) . .
C1 C2 C3 112.5(7) . .
C1 C2 H2A 109.1 . .
C3 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C3 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 S4 115.7(4) . .
C5 C4 S3 116.2(4) . .
S4 C4 S3 128.2(3) . .
C6 C5 C4 114.7(6) . .
C6 C5 H5A 108.6 . .
C4 C5 H5A 108.6 . .
C6 C5 H5B 108.6 . .
C4 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 S5 114.7(15) 6 6
C8 C7 S5 117.0(16) . 6
C8 C7 S5 117.0(16) 6 .
C8 C7 S5 114.7(15) . .
S5 C7 S5 127.5(4) 6 .
C7 C8 C9 113.5(11) . .
C7 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
C7 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
O2 Cl1 O2 143.8(19) . 4
O2 Cl1 O1 109.7(9) . .
O2 Cl1 O1 94.8(8) 4 .
O2 Cl1 O1 94.8(8) . 3_565
O2 Cl1 O1 109.7(9) 4 3_565
O1 Cl1 O1 94.5(10) . 3_565
O2 Cl1 Cl1 108.1(10) . 2_565
O2 Cl1 Cl1 108.1(10) 4 2_565
O1 Cl1 Cl1 47.3(5) . 2_565
O1 Cl1 Cl1 47.3(5) 3_565 2_565
Cl1 O1 Cl1 85.5(10) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.3165(15) 8
Pt1 S1 2.3165(15) 7
Pt1 S1 2.3165(15) .
Pt1 S1 2.3166(15) 2
Pt1 Pt2 2.7205(5) .
Pt2 S2 2.3264(15) 7
Pt2 S2 2.3264(15) 2
Pt2 S2 2.3264(15) .
Pt2 S2 2.3264(15) 8
Pt2 Pt3 3.0801(5) .
Pt3 S3 2.3298(13) 2
Pt3 S3 2.3298(13) 8
Pt3 S3 2.3298(13) 7
Pt3 S3 2.3298(13) .
Pt3 Pt4 2.6882(4) .
Pt4 S4 2.3278(13) 8
Pt4 S4 2.3278(13) 7
Pt4 S4 2.3278(13) .
Pt4 S4 2.3279(13) 2
Pt4 Pt5 2.9475(4) .
Pt5 S5 2.3324(12) 2
Pt5 S5 2.3325(12) 8
Pt5 S5 2.3325(12) .
Pt5 S5 2.3325(12) 7
Pt5 Pt5 2.6408(6) 3
S1 C1 1.681(5) .
S2 C1 1.679(5) .
S3 C4 1.681(5) .
S4 C4 1.672(5) .
S5 C7 1.675(3) .
C1 C2 1.511(8) .
C2 C3 1.533(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.524(7) .
C5 C6 1.450(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.521(11) 6
C7 C8 1.522(11) .
C7 S5 1.675(3) 6
C8 C9 1.54(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
Cl1 O2 1.45(2) .
Cl1 O2 1.45(2) 4
Cl1 O1 1.620(10) .
Cl1 O1 1.620(10) 3_565
Cl1 Cl1 2.20(2) 2_565
O1 Cl1 1.620(10) 2_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 Pt1 Pt2 S2 -153.71(6) 8 7
S1 Pt1 Pt2 S2 26.29(6) 7 7
S1 Pt1 Pt2 S2 -63.71(6) . 7
S1 Pt1 Pt2 S2 116.29(6) 2 7
S1 Pt1 Pt2 S2 116.29(6) 8 2
S1 Pt1 Pt2 S2 -63.71(6) 7 2
S1 Pt1 Pt2 S2 -153.71(6) . 2
S1 Pt1 Pt2 S2 26.29(6) 2 2
S1 Pt1 Pt2 S2 -63.71(6) 8 .
S1 Pt1 Pt2 S2 116.29(6) 7 .
S1 Pt1 Pt2 S2 26.29(6) . .
S1 Pt1 Pt2 S2 -153.71(6) 2 .
S1 Pt1 Pt2 S2 26.29(6) 8 8
S1 Pt1 Pt2 S2 -153.71(6) 7 8
S1 Pt1 Pt2 S2 116.29(6) . 8
S1 Pt1 Pt2 S2 -63.71(6) 2 8
S2 Pt2 Pt3 S3 -138.99(5) 7 2
S2 Pt2 Pt3 S3 -48.99(5) 2 2
S2 Pt2 Pt3 S3 131.01(5) . 2
S2 Pt2 Pt3 S3 41.01(5) 8 2
S2 Pt2 Pt3 S3 131.01(5) 7 8
S2 Pt2 Pt3 S3 -138.99(5) 2 8
S2 Pt2 Pt3 S3 41.01(5) . 8
S2 Pt2 Pt3 S3 -48.99(5) 8 8
S2 Pt2 Pt3 S3 -48.99(5) 7 7
S2 Pt2 Pt3 S3 41.02(5) 2 7
S2 Pt2 Pt3 S3 -138.99(5) . 7
S2 Pt2 Pt3 S3 131.01(5) 8 7
S2 Pt2 Pt3 S3 41.01(5) 7 .
S2 Pt2 Pt3 S3 131.01(5) 2 .
S2 Pt2 Pt3 S3 -48.99(5) . .
S2 Pt2 Pt3 S3 -138.99(5) 8 .
S3 Pt3 Pt4 S4 -62.60(5) 2 8
S3 Pt3 Pt4 S4 27.40(5) 8 8
S3 Pt3 Pt4 S4 -152.60(5) 7 8
S3 Pt3 Pt4 S4 117.40(5) . 8
S3 Pt3 Pt4 S4 117.41(5) 2 7
S3 Pt3 Pt4 S4 -152.60(5) 8 7
S3 Pt3 Pt4 S4 27.40(5) 7 7
S3 Pt3 Pt4 S4 -62.60(5) . 7
S3 Pt3 Pt4 S4 -152.60(5) 2 .
S3 Pt3 Pt4 S4 -62.60(5) 8 .
S3 Pt3 Pt4 S4 117.40(5) 7 .
S3 Pt3 Pt4 S4 27.40(5) . .
S3 Pt3 Pt4 S4 27.40(5) 2 2
S3 Pt3 Pt4 S4 117.40(5) 8 2
S3 Pt3 Pt4 S4 -62.60(5) 7 2
S3 Pt3 Pt4 S4 -152.60(5) . 2
S4 Pt4 Pt5 S5 134.66(5) 8 2
S4 Pt4 Pt5 S5 -45.34(5) 7 2
S4 Pt4 Pt5 S5 -135.34(5) . 2
S4 Pt4 Pt5 S5 44.66(5) 2 2
S4 Pt4 Pt5 S5 44.66(5) 8 8
S4 Pt4 Pt5 S5 -135.34(5) 7 8
S4 Pt4 Pt5 S5 134.66(5) . 8
S4 Pt4 Pt5 S5 -45.34(5) 2 8
S4 Pt4 Pt5 S5 -45.34(5) 8 .
S4 Pt4 Pt5 S5 134.66(5) 7 .
S4 Pt4 Pt5 S5 44.66(5) . .
S4 Pt4 Pt5 S5 -135.34(5) 2 .
S4 Pt4 Pt5 S5 -135.34(5) 8 7
S4 Pt4 Pt5 S5 44.66(5) 7 7
S4 Pt4 Pt5 S5 -45.34(5) . 7
S4 Pt4 Pt5 S5 134.66(5) 2 7
S1 Pt1 S1 C1 66.8(2) 8 .
S1 Pt1 S1 C1 -116.2(2) 7 .
Pt2 Pt1 S1 C1 -24.7(2) . .
S2 Pt2 S2 C1 65.0(2) 7 .
S2 Pt2 S2 C1 -117.4(2) 8 .
Pt1 Pt2 S2 C1 -26.2(2) . .
Pt3 Pt2 S2 C1 153.8(2) . .
S3 Pt3 S3 C4 64.4(2) 8 .
S3 Pt3 S3 C4 -117.88(19) 7 .
Pt4 Pt3 S3 C4 -26.76(19) . .
Pt2 Pt3 S3 C4 153.24(19) . .
S4 Pt4 S4 C4 -118.19(19) 8 .
S4 Pt4 S4 C4 65.4(2) 7 .
Pt3 Pt4 S4 C4 -26.39(19) . .
Pt5 Pt4 S4 C4 153.61(19) . .
S5 Pt5 S5 C7 61.29(9) 8 .
S5 Pt5 S5 C7 -121.09(7) 7 .
Pt5 Pt5 S5 C7 -29.90(8) 3 .
Pt4 Pt5 S5 C7 150.10(8) . .
Pt2 S2 C1 C2 -164.1(5) . .
Pt2 S2 C1 S1 14.4(5) . .
Pt1 S1 C1 C2 -170.9(5) . .
Pt1 S1 C1 S2 10.7(5) . .
S2 C1 C2 C3 77.1(8) . .
S1 C1 C2 C3 -101.5(7) . .
Pt4 S4 C4 C5 -168.3(4) . .
Pt4 S4 C4 S3 12.4(4) . .
Pt3 S3 C4 C5 -165.9(4) . .
Pt3 S3 C4 S4 13.4(4) . .
S4 C4 C5 C6 -99.8(7) . .
S3 C4 C5 C6 79.6(8) . .
Pt5 S5 C7 C8 -176.5(8) . 6
Pt5 S5 C7 C8 -155.3(10) . .
C8 C7 C8 C9 175(12) 6 .
S5 C7 C8 C9 -97(2) 6 .
S5 C7 C8 C9 74(3) . .
O2 Cl1 O1 Cl1 96.8(10) . 2_565
O2 Cl1 O1 Cl1 -110.3(9) 4 2_565
O1 Cl1 O1 Cl1 0.0 3_565 2_565
