#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:55:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179353 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/50/4325037.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_4325037
loop_
_publ_author_name
'Minoru Mitsumi'
'Takami Yamashita'
'Yuko Aiga'
'Koshiro Toriumi'
'Hiroshi Kitagawa'
'Tadaoki Mitani'
'Mohamedally Kurmoo'
_publ_section_title
;
 On the Nature of the Multiple Ground States of the MMX Mixed-Valence
 Chain Compound, [PtII/III2(n-PenCS2)4I]∞
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4368
_journal_page_last               4377
_journal_paper_doi               10.1021/ic102461z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H44 I Pt2 S8'
_chemical_formula_sum            'C24 H44 I Pt2 S8'
_chemical_formula_weight         1106.15
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.2574(14)
_cell_length_b                   14.2574(14)
_cell_length_c                   25.8988(18)
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    270(1)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      1.29
_cell_volume                     5264.5(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_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      270(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku large cylindrical image-plate camera'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         'SPring-8 8GeV synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5633(1)
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17093
_diffrn_reflns_theta_full        21.45
_diffrn_reflns_theta_max         21.45
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    4.811
_exptl_absorpt_correction_T_max  0.6447
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1759P)²+17.9113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3309
_refine_ls_wR_factor_ref         0.3442
_reflns_number_gt                1393
_reflns_number_total             3098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102461z_si_002_2.cif
_cod_data_source_block           Pt2(n-PenCS2)4I_270K_HTphase
_cod_database_code               4325037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 0.0000 0.0000 0.11558(4) 0.0759(5) Uani 1 4 d S . .
Pt2 Pt 0.0000 0.0000 0.21868(4) 0.0693(5) Uani 1 4 d S . .
Pt3 Pt 0.0000 0.0000 0.44816(4) 0.0794(5) Uani 1 4 d S . .
I1 I 0.0000 0.0000 0.0000 0.1087(12) Uani 1 8 d S . .
I2 I 0.0000 0.0000 0.33296(7) 0.0970(8) Uani 1 4 d S . .
S1 S 0.0489(8) 0.1584(7) 0.1131(3) 0.074(3) Uiso 0.50 1 d P A 1
S2 S 0.1218(9) 0.1062(9) 0.2215(5) 0.079(4) Uiso 0.50 1 d P A 1
S3 S 0.0756(10) 0.1379(10) 0.1107(5) 0.104(5) Uiso 0.50 1 d P A -1
S4 S 0.1059(9) 0.1249(9) 0.2237(5) 0.079(4) Uiso 0.50 1 d P A -1
S5 S 0.1192(9) 0.1085(11) 0.4387(4) 0.102(4) Uani 0.50 1 d P . .
S6 S 0.1518(7) 0.0577(8) 0.4485(3) 0.077(2) Uani 0.50 1 d P . .
C1 C 0.1136(16) 0.1765(19) 0.1674(5) 0.124(7) Uani 1 1 d . . .
C2 C 0.1592(16) 0.2680(15) 0.1683(6) 0.114(6) Uani 1 1 d . A .
H1 H 0.1933 0.2765 0.1362 0.137 Uiso 1 1 calc R . .
H2 H 0.2044 0.2691 0.1963 0.137 Uiso 1 1 calc R . .
C3 C 0.095(4) 0.345(4) 0.1747(14) 0.30(2) Uiso 1 1 d . . .
H3 H 0.0611 0.3417 0.2072 0.365 Uiso 1 1 calc R A .
H4 H 0.0506 0.3498 0.1464 0.365 Uiso 1 1 calc R . .
C4 C 0.173(4) 0.429(4) 0.1740(14) 0.26(2) Uiso 1 1 d . A .
H5 H 0.1996 0.4328 0.2085 0.309 Uiso 1 1 calc R . .
H6 H 0.2235 0.4090 0.1513 0.309 Uiso 1 1 calc R . .
C5 C 0.152(3) 0.517(4) 0.1602(12) 0.248(19) Uiso 1 1 d . . .
H7 H 0.0886 0.5246 0.1737 0.297 Uiso 1 1 calc R A .
H8 H 0.1438 0.5120 0.1231 0.297 Uiso 1 1 calc R . .
C6 C 0.192(2) 0.609(2) 0.1667(8) 0.176(11) Uiso 1 1 d . A .
H9 H 0.1469 0.6555 0.1568 0.265 Uiso 1 1 calc R . .
H10 H 0.2467 0.6143 0.1453 0.265 Uiso 1 1 calc R . .
H11 H 0.2092 0.6177 0.2021 0.265 Uiso 1 1 calc R . .
C7 C 0.185(3) 0.102(2) 0.5000 0.154(13) Uani 1 2 d S . .
C8 C 0.275(2) 0.159(3) 0.5000 0.140(11) Uani 1 2 d S . .
C9 C 0.279(3) 0.252(4) 0.5000 0.214(18) Uiso 1 2 d S . .
C10 C 0.200(3) 0.322(3) 0.5213(14) 0.136(15) Uiso 0.50 1 d P . .
C11 C 0.187(4) 0.410(4) 0.5000 0.209(19) Uiso 1 2 d S . .
C12 C 0.126(3) 0.473(3) 0.4848(17) 0.141(16) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0003 0.0009 http://lipro.msl.titech.ac.jp/scatfac/scatfac.html
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -1.1416 1.1889 http://lipro.msl.titech.ac.jp/scatfac/scatfac.html
Pt Pt -1.3375 5.7163 http://lipro.msl.titech.ac.jp/scatfac/scatfac.html
S S 0.0688 0.0765 http://lipro.msl.titech.ac.jp/scatfac/scatfac.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
S3 Pt1 S3 89.82(3) 2 3
S3 Pt1 S3 89.82(3) 2 4
S3 Pt1 S3 173.5(6) 3 4
S3 Pt1 S3 173.5(6) 2 .
S3 Pt1 S3 89.82(3) 3 .
S3 Pt1 S3 89.81(3) 4 .
S3 Pt1 S1 167.5(4) 2 .
S3 Pt1 S1 78.4(5) 3 .
S3 Pt1 S1 101.5(5) 4 .
S3 Pt1 S1 11.7(4) . .
S3 Pt1 S1 11.7(4) 2 2
S3 Pt1 S1 101.5(5) 3 2
S3 Pt1 S1 78.4(5) 4 2
S3 Pt1 S1 167.5(4) . 2
S1 Pt1 S1 176.9(4) . 2
S3 Pt1 S1 78.4(5) 2 3
S3 Pt1 S1 11.7(4) 3 3
S3 Pt1 S1 167.5(4) 4 3
S3 Pt1 S1 101.5(5) . 3
S1 Pt1 S1 89.960(11) . 3
S1 Pt1 S1 89.959(11) 2 3
S3 Pt1 S1 101.5(5) 2 4
S3 Pt1 S1 167.5(4) 3 4
S3 Pt1 S1 11.7(4) 4 4
S3 Pt1 S1 78.4(5) . 4
S1 Pt1 S1 89.957(11) . 4
S1 Pt1 S1 89.959(11) 2 4
S1 Pt1 S1 176.9(4) 3 4
S3 Pt1 Pt2 93.3(3) 2 .
S3 Pt1 Pt2 93.3(3) 3 .
S3 Pt1 Pt2 93.3(3) 4 .
S3 Pt1 Pt2 93.3(3) . .
S1 Pt1 Pt2 91.5(2) . .
S1 Pt1 Pt2 91.5(2) 2 .
S1 Pt1 Pt2 91.5(2) 3 .
S1 Pt1 Pt2 91.5(2) 4 .
S3 Pt1 I1 86.7(3) 2 .
S3 Pt1 I1 86.7(3) 3 .
S3 Pt1 I1 86.7(3) 4 .
S3 Pt1 I1 86.7(3) . .
S1 Pt1 I1 88.5(2) . .
S1 Pt1 I1 88.5(2) 2 .
S1 Pt1 I1 88.5(2) 3 .
S1 Pt1 I1 88.5(2) 4 .
Pt2 Pt1 I1 180.0 . .
S2 Pt2 S2 176.4(6) . 2
S2 Pt2 S2 89.942(19) . 4
S2 Pt2 S2 89.942(19) 2 4
S2 Pt2 S2 89.942(19) . 3
S2 Pt2 S2 89.942(19) 2 3
S2 Pt2 S2 176.4(6) 4 3
S2 Pt2 S4 170.0(4) . 2
S2 Pt2 S4 8.7(5) 2 2
S2 Pt2 S4 81.3(5) 4 2
S2 Pt2 S4 98.5(5) 3 2
S2 Pt2 S4 81.3(5) . 4
S2 Pt2 S4 98.5(5) 2 4
S2 Pt2 S4 8.7(5) 4 4
S2 Pt2 S4 170.0(4) 3 4
S4 Pt2 S4 89.82(3) 2 4
S2 Pt2 S4 98.5(5) . 3
S2 Pt2 S4 81.3(5) 2 3
S2 Pt2 S4 170.0(4) 4 3
S2 Pt2 S4 8.7(5) 3 3
S4 Pt2 S4 89.82(3) 2 3
S4 Pt2 S4 173.6(6) 4 3
S2 Pt2 S4 8.7(5) . .
S2 Pt2 S4 170.0(4) 2 .
S2 Pt2 S4 98.5(5) 4 .
S2 Pt2 S4 81.3(5) 3 .
S4 Pt2 S4 173.6(6) 2 .
S4 Pt2 S4 89.82(3) 4 .
S4 Pt2 S4 89.82(3) 3 .
S2 Pt2 Pt1 91.8(3) . .
S2 Pt2 Pt1 91.8(3) 2 .
S2 Pt2 Pt1 91.8(3) 4 .
S2 Pt2 Pt1 91.8(3) 3 .
S4 Pt2 Pt1 93.2(3) 2 .
S4 Pt2 Pt1 93.2(3) 4 .
S4 Pt2 Pt1 93.2(3) 3 .
S4 Pt2 Pt1 93.2(3) . .
S2 Pt2 I2 88.2(3) . .
S2 Pt2 I2 88.2(3) 2 .
S2 Pt2 I2 88.2(3) 4 .
S2 Pt2 I2 88.2(3) 3 .
S4 Pt2 I2 86.8(3) 2 .
S4 Pt2 I2 86.8(3) 4 .
S4 Pt2 I2 86.8(3) 3 .
S4 Pt2 I2 86.8(3) . .
Pt1 Pt2 I2 180.0 . .
S5 Pt3 S5 89.36(5) 2 4
S5 Pt3 S5 89.36(5) 2 3
S5 Pt3 S5 167.9(5) 4 3
S5 Pt3 S5 167.9(5) 2 .
S5 Pt3 S5 89.36(5) 4 .
S5 Pt3 S5 89.36(5) 3 .
S5 Pt3 S6 22.4(3) 2 2
S5 Pt3 S6 111.4(3) 4 2
S5 Pt3 S6 68.6(3) 3 2
S5 Pt3 S6 157.7(3) . 2
S5 Pt3 S6 68.6(3) 2 4
S5 Pt3 S6 22.4(3) 4 4
S5 Pt3 S6 157.7(3) 3 4
S5 Pt3 S6 111.4(3) . 4
S6 Pt3 S6 89.999(3) 2 4
S5 Pt3 S6 111.4(3) 2 3
S5 Pt3 S6 157.7(3) 4 3
S5 Pt3 S6 22.4(3) 3 3
S5 Pt3 S6 68.6(3) . 3
S6 Pt3 S6 89.999(2) 2 3
S6 Pt3 S6 179.6(4) 4 3
S5 Pt3 S6 157.7(3) 2 .
S5 Pt3 S6 68.6(3) 4 .
S5 Pt3 S6 111.4(3) 3 .
S5 Pt3 S6 22.4(3) . .
S6 Pt3 S6 179.6(4) 2 .
S6 Pt3 S6 89.998(2) 4 .
S6 Pt3 S6 90.000(2) 3 .
S5 Pt3 Pt3 96.1(3) 2 9_556
S5 Pt3 Pt3 96.1(3) 4 9_556
S5 Pt3 Pt3 96.1(3) 3 9_556
S5 Pt3 Pt3 96.1(3) . 9_556
S6 Pt3 Pt3 89.8(2) 2 9_556
S6 Pt3 Pt3 89.8(2) 4 9_556
S6 Pt3 Pt3 89.8(2) 3 9_556
S6 Pt3 Pt3 89.8(2) . 9_556
S5 Pt3 I2 83.9(3) 2 .
S5 Pt3 I2 83.9(3) 4 .
S5 Pt3 I2 83.9(3) 3 .
S5 Pt3 I2 83.9(3) . .
S6 Pt3 I2 90.2(2) 2 .
S6 Pt3 I2 90.2(2) 4 .
S6 Pt3 I2 90.2(2) 3 .
S6 Pt3 I2 90.2(2) . .
Pt3 Pt3 I2 180.0 9_556 .
Pt1 I1 Pt1 180.0 . 9
Pt2 I2 Pt3 180.0 . .
C1 S1 Pt1 106.4(10) . .
C1 S2 Pt2 107.7(9) . .
C1 S3 Pt1 113.4(11) . .
C1 S4 Pt2 109.6(10) . .
S6 S5 C7 56.9(14) . .
S6 S5 Pt3 79.1(13) . .
C7 S5 Pt3 104.3(13) . .
S5 S6 C7 94.1(17) . .
S5 S6 Pt3 78.5(13) . .
C7 S6 Pt3 115.5(15) . .
C2 C1 S4 114.7(13) . .
C2 C1 S3 117.1(15) . .
S4 C1 S3 128.2(18) . .
C2 C1 S1 113.0(16) . .
S4 C1 S1 129.2(15) . .
C2 C1 S2 118.4(13) . .
S3 C1 S2 123.2(17) . .
S1 C1 S2 128.3(15) . .
C1 C2 C3 113(3) . .
C2 C3 C4 97(4) . .
C5 C4 C3 122(5) . .
C4 C5 C6 137(4) . .
C8 C7 S6 118.2(15) . 10_556
C8 C7 S6 118.2(15) . .
S6 C7 S6 119(3) 10_556 .
C8 C7 S5 113.6(15) . 10_556
S6 C7 S5 128(3) . 10_556
C8 C7 S5 113.6(15) . .
S6 C7 S5 128(3) 10_556 .
S5 C7 S5 119(2) 10_556 .
C9 C8 C7 125(4) . .
C8 C9 C10 126(4) . .
C8 C9 C10 126(4) . 10_556
C10 C10 C11 66.4(18) 10_556 .
C10 C10 C9 69.9(15) 10_556 .
C11 C10 C9 122(4) . .
C12 C11 C10 126(4) 10_556 .
C12 C11 C10 146(5) . .
C12 C11 C10 146(5) 10_556 10_556
C12 C11 C10 126(4) . 10_556
C10 C11 C10 47(4) . 10_556
C12 C12 C11 73(2) 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S3 2.245(14) 2
Pt1 S3 2.245(14) 3
Pt1 S3 2.245(14) 4
Pt1 S3 2.245(14) .
Pt1 S1 2.364(10) .
Pt1 S1 2.364(10) 2
Pt1 S1 2.364(10) 3
Pt1 S1 2.364(10) 4
Pt1 Pt2 2.6701(16) .
Pt1 I1 2.9934(10) .
Pt2 S2 2.305(13) .
Pt2 S2 2.305(13) 2
Pt2 S2 2.305(13) 4
Pt2 S2 2.305(13) 3
Pt2 S4 2.338(13) 2
Pt2 S4 2.338(13) 4
Pt2 S4 2.338(13) 3
Pt2 S4 2.338(13) .
Pt2 I2 2.9598(19) .
Pt3 S5 2.311(14) 2
Pt3 S5 2.311(14) 4
Pt3 S5 2.311(14) 3
Pt3 S5 2.311(14) .
Pt3 S6 2.315(10) 2
Pt3 S6 2.315(10) 4
Pt3 S6 2.315(10) 3
Pt3 S6 2.315(10) .
Pt3 Pt3 2.685(2) 9_556
Pt3 I2 2.984(2) .
I1 Pt1 2.9935(10) 9
S1 C1 1.701(19) .
S2 C1 1.73(2) .
S3 C1 1.660(19) .
S4 C1 1.64(2) .
S5 S6 0.897(12) .
S5 C7 1.84(2) .
S6 C7 1.55(2) .
C1 C2 1.46(3) .
C2 C3 1.44(5) .
C3 C4 1.65(6) .
C4 C5 1.33(5) .
C5 C6 1.44(5) .
C7 C8 1.52(4) .
C7 S6 1.55(2) 10_556
C7 S5 1.84(2) 10_556
C8 C9 1.33(5) .
C9 C10 1.61(5) .
C9 C10 1.61(5) 10_556
C10 C10 1.10(7) 10_556
C10 C11 1.38(5) .
C11 C12 1.32(5) 10_556
C11 C12 1.32(5) .
C11 C10 1.38(5) 10_556
C12 C12 0.79(9) 10_556
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
S3 Pt1 Pt2 S2 159.8(5) 2 .
S3 Pt1 Pt2 S2 -110.2(5) 3 .
S3 Pt1 Pt2 S2 69.8(5) 4 .
S3 Pt1 Pt2 S2 -20.2(5) . .
S1 Pt1 Pt2 S2 -31.7(4) . .
S1 Pt1 Pt2 S2 148.3(4) 2 .
S1 Pt1 Pt2 S2 -121.7(4) 3 .
S1 Pt1 Pt2 S2 58.3(4) 4 .
S3 Pt1 Pt2 S2 -20.2(5) 2 2
S3 Pt1 Pt2 S2 69.8(5) 3 2
S3 Pt1 Pt2 S2 -110.2(5) 4 2
S3 Pt1 Pt2 S2 159.8(5) . 2
S1 Pt1 Pt2 S2 148.3(4) . 2
S1 Pt1 Pt2 S2 -31.7(4) 2 2
S1 Pt1 Pt2 S2 58.3(4) 3 2
S1 Pt1 Pt2 S2 -121.7(4) 4 2
S3 Pt1 Pt2 S2 69.8(5) 2 4
S3 Pt1 Pt2 S2 159.8(5) 3 4
S3 Pt1 Pt2 S2 -20.2(5) 4 4
S3 Pt1 Pt2 S2 -110.2(5) . 4
S1 Pt1 Pt2 S2 -121.7(4) . 4
S1 Pt1 Pt2 S2 58.3(4) 2 4
S1 Pt1 Pt2 S2 148.3(4) 3 4
S1 Pt1 Pt2 S2 -31.7(4) 4 4
S3 Pt1 Pt2 S2 -110.2(5) 2 3
S3 Pt1 Pt2 S2 -20.2(5) 3 3
S3 Pt1 Pt2 S2 159.8(5) 4 3
S3 Pt1 Pt2 S2 69.8(5) . 3
S1 Pt1 Pt2 S2 58.3(4) . 3
S1 Pt1 Pt2 S2 -121.7(4) 2 3
S1 Pt1 Pt2 S2 -31.7(4) 3 3
S1 Pt1 Pt2 S2 148.3(4) 4 3
S3 Pt1 Pt2 S4 -11.6(5) 2 2
S3 Pt1 Pt2 S4 78.4(5) 3 2
S3 Pt1 Pt2 S4 -101.6(5) 4 2
S3 Pt1 Pt2 S4 168.4(5) . 2
S1 Pt1 Pt2 S4 156.9(4) . 2
S1 Pt1 Pt2 S4 -23.1(4) 2 2
S1 Pt1 Pt2 S4 66.9(4) 3 2
S1 Pt1 Pt2 S4 -113.1(4) 4 2
S3 Pt1 Pt2 S4 78.4(5) 2 4
S3 Pt1 Pt2 S4 168.4(5) 3 4
S3 Pt1 Pt2 S4 -11.6(5) 4 4
S3 Pt1 Pt2 S4 -101.6(5) . 4
S1 Pt1 Pt2 S4 -113.1(4) . 4
S1 Pt1 Pt2 S4 66.9(4) 2 4
S1 Pt1 Pt2 S4 156.9(4) 3 4
S1 Pt1 Pt2 S4 -23.1(4) 4 4
S3 Pt1 Pt2 S4 -101.6(5) 2 3
S3 Pt1 Pt2 S4 -11.6(5) 3 3
S3 Pt1 Pt2 S4 168.4(5) 4 3
S3 Pt1 Pt2 S4 78.4(5) . 3
S1 Pt1 Pt2 S4 66.9(4) . 3
S1 Pt1 Pt2 S4 -113.1(4) 2 3
S1 Pt1 Pt2 S4 -23.1(4) 3 3
S1 Pt1 Pt2 S4 156.9(4) 4 3
S3 Pt1 Pt2 S4 168.4(5) 2 .
S3 Pt1 Pt2 S4 -101.6(5) 3 .
S3 Pt1 Pt2 S4 78.4(5) 4 .
S3 Pt1 Pt2 S4 -11.6(5) . .
S1 Pt1 Pt2 S4 -23.1(4) . .
S1 Pt1 Pt2 S4 156.9(4) 2 .
S1 Pt1 Pt2 S4 -113.1(4) 3 .
S1 Pt1 Pt2 S4 66.9(4) 4 .
S3 Pt1 S1 C1 142.1(14) 2 .
S3 Pt1 S1 C1 122.6(10) 3 .
S3 Pt1 S1 C1 -64.1(9) 4 .
S3 Pt1 S1 C1 -69(2) . .
S1 Pt1 S1 C1 121.1(8) 3 .
S1 Pt1 S1 C1 -62.0(9) 4 .
Pt2 Pt1 S1 C1 29.6(9) . .
I1 Pt1 S1 C1 -150.4(9) . .
S2 Pt2 S2 C1 122.2(10) 4 .
S2 Pt2 S2 C1 -61.4(11) 3 .
S4 Pt2 S2 C1 123.3(11) 4 .
S4 Pt2 S2 C1 -63.1(10) 3 .
S4 Pt2 S2 C1 -69(4) . .
Pt1 Pt2 S2 C1 30.4(10) . .
I2 Pt2 S2 C1 -149.6(10) . .
S3 Pt1 S3 C1 101.2(12) 3 .
S3 Pt1 S3 C1 -85.3(12) 4 .
S1 Pt1 S3 C1 90(2) . .
S1 Pt1 S3 C1 -104.4(15) 2 .
S1 Pt1 S3 C1 100.2(11) 3 .
S1 Pt1 S3 C1 -83.0(12) 4 .
Pt2 Pt1 S3 C1 7.9(12) . .
I1 Pt1 S3 C1 -172.1(12) . .
S2 Pt2 S4 C1 96(4) . .
S2 Pt2 S4 C1 107.1(11) 4 .
S2 Pt2 S4 C1 -76.6(12) 3 .
S4 Pt2 S4 C1 107.9(11) 4 .
S4 Pt2 S4 C1 -78.5(12) 3 .
Pt1 Pt2 S4 C1 14.7(11) . .
I2 Pt2 S4 C1 -165.3(11) . .
S5 Pt3 S5 S6 -105.5(10) 2 .
S5 Pt3 S5 S6 -21.6(13) 4 .
S5 Pt3 S5 S6 170.5(9) 3 .
S6 Pt3 S5 S6 179.0(11) 2 .
S6 Pt3 S5 S6 -17.7(9) 4 .
S6 Pt3 S5 S6 161.9(13) 3 .
Pt3 Pt3 S5 S6 74.5(10) 9_556 .
I2 Pt3 S5 S6 -105.5(10) . .
S5 Pt3 S5 C7 -157.0(11) 2 .
S5 Pt3 S5 C7 -73.0(12) 4 .
S5 Pt3 S5 C7 119.1(11) 3 .
S6 Pt3 S5 C7 127.5(12) 2 .
S6 Pt3 S5 C7 -69.1(11) 4 .
S6 Pt3 S5 C7 110.4(12) 3 .
S6 Pt3 S5 C7 -51.4(13) . .
Pt3 Pt3 S5 C7 23.0(11) 9_556 .
I2 Pt3 S5 C7 -157.0(11) . .
Pt3 S5 S6 C7 -115.2(15) . .
C7 S5 S6 Pt3 115.2(15) . .
S5 Pt3 S6 S5 147.7(15) 2 .
S5 Pt3 S6 S5 156.7(13) 4 .
S5 Pt3 S6 S5 -10.2(9) 3 .
S6 Pt3 S6 S5 163.6(9) 4 .
S6 Pt3 S6 S5 -16.9(12) 3 .
Pt3 Pt3 S6 S5 -106.7(10) 9_556 .
I2 Pt3 S6 S5 73.3(10) . .
S5 Pt3 S6 C7 -123.3(14) 2 .
S5 Pt3 S6 C7 -114.2(14) 4 .
S5 Pt3 S6 C7 78.9(14) 3 .
S5 Pt3 S6 C7 89.1(17) . .
S6 Pt3 S6 C7 -107.4(14) 4 .
S6 Pt3 S6 C7 72.2(14) 3 .
Pt3 Pt3 S6 C7 -17.6(14) 9_556 .
I2 Pt3 S6 C7 162.4(14) . .
Pt2 S4 C1 C2 165.9(16) . .
Pt2 S4 C1 S3 -14(2) . .
Pt2 S4 C1 S1 8(2) . .
Pt2 S4 C1 S2 -83(4) . .
Pt1 S3 C1 C2 -176.9(16) . .
Pt1 S3 C1 S4 3(2) . .
Pt1 S3 C1 S1 -98(3) . .
Pt1 S3 C1 S2 16(2) . .
Pt1 S1 C1 C2 172.5(15) . .
Pt1 S1 C1 S4 -29(2) . .
Pt1 S1 C1 S3 64(3) . .
Pt1 S1 C1 S2 -14(2) . .
Pt2 S2 C1 C2 158.5(16) . .
Pt2 S2 C1 S4 84(4) . .
Pt2 S2 C1 S3 -34.2(19) . .
Pt2 S2 C1 S1 -15(2) . .
S4 C1 C2 C3 -92(3) . .
S3 C1 C2 C3 88(2) . .
S1 C1 C2 C3 70(2) . .
S2 C1 C2 C3 -104(3) . .
C1 C2 C3 C4 179.6(19) . .
C2 C3 C4 C5 155(4) . .
C3 C4 C5 C6 161(4) . .
S5 S6 C7 C8 -88(3) . .
Pt3 S6 C7 C8 -167(2) . .
S5 S6 C7 S6 116(2) . 10_556
Pt3 S6 C7 S6 37(3) . 10_556
S5 S6 C7 S5 82(3) . 10_556
Pt3 S6 C7 S5 3(3) . 10_556
Pt3 S6 C7 S5 -79.2(13) . .
S6 S5 C7 C8 106(3) . .
Pt3 S5 C7 C8 173(2) . .
S6 S5 C7 S6 -83(3) . 10_556
Pt3 S5 C7 S6 -17(3) . 10_556
Pt3 S5 C7 S6 66.5(15) . .
S6 S5 C7 S5 -116(3) . 10_556
Pt3 S5 C7 S5 -50(2) . 10_556
S6 C7 C8 C9 -102(2) 10_556 .
S6 C7 C8 C9 102(2) . .
S5 C7 C8 C9 -69.9(18) 10_556 .
S5 C7 C8 C9 69.9(18) . .
C7 C8 C9 C10 25(2) . .
C7 C8 C9 C10 -25(2) . 10_556
C8 C9 C10 C10 -105(3) . 10_556
C8 C9 C10 C11 -149(3) . .
C10 C9 C10 C11 -43(4) 10_556 .
C10 C10 C11 C12 137(5) 10_556 10_556
C9 C10 C11 C12 -178(4) . 10_556
C10 C10 C11 C12 94(6) 10_556 .
C9 C10 C11 C12 139(5) . .
C9 C10 C11 C10 45(4) . 10_556
C10 C11 C12 C12 73(5) . 10_556
C10 C11 C12 C12 139(5) 10_556 10_556
