#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/67/4116736.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_4116736
loop_
_publ_author_name
'Hiroshi M. Yamamoto'
'Jun-Ichi Yamaura'
'Reizo Kato'
_publ_contact_author
;
Hiroshi M. Yamamoto
Kato Lab., The Institute for Solid State Physics, 
The University of Tokyo
7-22-1, Roppongi, Minato-ku, Tokyo, 106, Japan  
;
_publ_contact_author_email       ' yhiroshi@kappa.issp.u-tokyo.ac.jp '
_publ_contact_author_fax         ' +81-3-3478-6742 '
_publ_contact_author_phone       ' +81-3-3478-6811 (ext.5714) '
_publ_section_title
;
 Multicomponent Molecular Conductors with Supramolecular Assembly:
 Iodine-Containing Neutral Molecules as Building Blocks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5905
_journal_page_last               5913
_journal_paper_doi               10.1021/ja980024u
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C42 H24 Br I22 S24 '
_chemical_formula_structural     (EDT-TTF)4BrI2(TIE)
_chemical_formula_sum            'C42 H24 Br I22 S24'
_chemical_formula_weight         4169.89
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      90
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_audit_creation_date             'Thu Jan  8 21:45:52 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.435(10)
_cell_length_b                   23.4355
_cell_length_c                   8.130(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      11.6
_cell_volume                     4465(3)
_computing_cell_refinement       'AFC Diffractometer Control'
_computing_data_collection       'AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.02090
_diffrn_orient_matrix_UB_12      -0.03497
_diffrn_orient_matrix_UB_13      0.03663
_diffrn_orient_matrix_UB_21      -0.03706
_diffrn_orient_matrix_UB_22      0.02080
_diffrn_orient_matrix_UB_23      -0.01112
_diffrn_orient_matrix_UB_31      -0.00311
_diffrn_orient_matrix_UB_32      -0.01290
_diffrn_orient_matrix_UB_33      -0.11690
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3754
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         6
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.664
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_density_meas      3.11
_exptl_crystal_description       block
_exptl_crystal_F_000             3722.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         5.28
_refine_diff_density_min         -2.83
_refine_diff_density_rms         0.34
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_obs          0.0760
_refine_ls_shift/esd_max         1.4950
_refine_ls_shift/esd_mean        0.2180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0536P)²+191.3405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2498
_reflns_number_observed          2228
_reflns_number_total             3754
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ja980024u_8.cif
_cod_data_source_block           HY-226_EDT-TTF/Br/TIE_
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi scan' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0536P)^2^+191.3405P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) +
(0.0536P)^2^+191.3405P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4464(1)
_cod_original_sg_symbol_H-M      'P 4 21 2 '
_cod_original_formula_sum        'C42 H24 Br I22 S24 '
_cod_database_code               4116736
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,x,-z
-y,-x,-z
1/2+y,1/2-x,z
1/2-y,1/2+x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_refinement_flags
I(1) 0.94579(6) 0.05185(6) 0.7249(1) 0.0777(3) Uani d 1.00 .
I(2) 0.75605(4) -0.37114(4) 0.2686(1) 0.0481(3) Uani d 1.00 .
I(3) 0.89350(4) -0.43257(4) 0.2755(1) 0.0434(2) Uani d 1.00 .
I(4) 0.75562(4) -0.37144(4) 0.7195(1) 0.0504(3) Uani d 1.00 .
I(5) 0.89230(4) -0.43450(4) 0.7235(1) 0.0473(3) Uani d 1.00 .
I(6) 0.85648(4) 0.14352(4) 1.0000 0.0572(3) Uani d 0.50 S
Br(1) 1.0000 -0.5000 0.9993(5) 0.0239(4) Uani d 0.25 S
S(1) 0.6281(3) 0.2345(3) 0.4362(5) 0.051(2) Uani d 0.50 .
S(2) 0.5369(2) 0.3237(2) 0.4356(5) 0.035(2) Uani d 0.50 .
S(3) 0.7071(2) 0.3163(2) 0.2211(6) 0.033(1) Uani d 0.50 .
S(4) 0.6182(3) 0.4032(3) 0.2170(7) 0.047(2) Uani d 0.50 .
S(5) 0.7926(2) 0.3787(2) 0.0227(6) 0.034(2) Uani d 0.50 .
S(6) 0.6920(2) 0.4845(2) 0.0116(8) 0.044(2) Uani d 0.50 .
S(7) 0.6791(3) 0.4597(3) 0.4123(5) 0.054(2) Uani d 0.50 .
S(8) 0.7690(2) 0.3777(2) 0.4119(5) 0.035(2) Uani d 0.50 .
S(9) 0.5957(2) 0.3746(2) 0.2242(6) 0.030(1) Uani d 0.50 .
S(10) 0.6876(3) 0.2870(3) 0.2199(7) 0.048(2) Uani d 0.50 .
S(11) 0.5098(3) 0.3119(3) 0.0635(7) 0.038(2) Uani d 0.50 .
S(12) 0.6179(3) 0.2050(3) 0.0525(7) 0.053(2) Uani d 0.50 .
C(1) 1.0000 0.0000 0.582(3) 0.072(7) Uani d 0.50 S
C(2) 0.8263(5) -0.3972(5) 0.396(1) 0.027(3) Uani d 1.00 .
C(3) 0.8247(5) -0.4021(5) 0.564(1) 0.027(3) Uani d 1.00 .
C(4) 0.6039(4) 0.3009(4) 0.3779(9) 0.06(1) Uani d 0.50 .
C(5) 0.6376(4) 0.3349(4) 0.2870(9) 0.037(7) Uani d 0.50 .
C(6) 0.5602(4) 0.2278(5) 0.5350(10) 0.045(9) Uani d 0.50 .
C(7) 0.5179(5) 0.2627(5) 0.5435(10) 0.06(1) Uani d 0.50 .
C(8) 0.7246(3) 0.3794(3) 0.1112(5) 0.054(10) Uani d 0.50 .
C(9) 0.6850(4) 0.4162(4) 0.1137(9) 0.020(5) Uani d 0.50 .
C(10) 0.8036(7) 0.4527(5) -0.060(3) 0.032(6) Uani d 0.50 .
C(11) 0.7635(4) 0.4924(6) -0.050(2) 0.013(4) Uani d 0.50 .
C(12) 0.7000(4) 0.3922(4) 0.3562(9) 0.011(4) Uani d 0.50 .
C(13) 0.6656(4) 0.3557(4) 0.2769(9) 0.036(7) Uani d 0.50 .
C(14) 0.7860(5) 0.4435(4) 0.5059(10) 0.025(4) Uani d 0.50 .
C(15) 0.7436(4) 0.4782(5) 0.502(1) 0.033(5) Uani d 0.50 .
C(16) 0.6215(3) 0.2721(3) 0.1339(5) 0.017(5) Uani d 0.50 .
C(17) 0.5818(4) 0.3068(4) 0.1324(9) 0.06(1) Uani d 0.50 .
C(18) 0.5428(5) 0.1996(5) -0.025(2) 0.042(8) Uani d 0.50 .
C(19) 0.5057(6) 0.2381(6) 0.030(4) 0.12(2) Uani d 0.50 .
H(1) 0.5547 0.1756 0.5563 0.0450 Uiso calc 0.50 .
H(2) 0.4869 0.2547 0.6020 0.0626 Uiso calc 0.50 .
H(3) 0.8380 0.4657 0.0004 0.0319 Uiso calc 0.50 .
H(4) 0.8139 0.4476 -0.1694 0.0319 Uiso calc 0.50 .
H(5) 0.7597 0.5107 -0.1516 0.0130 Uiso calc 0.50 .
H(6) 0.7783 0.5230 0.0281 0.0130 Uiso calc 0.50 .
H(7) 0.8193 0.4531 0.5266 0.0255 Uiso calc 0.50 .
H(8) 0.7419 0.5196 0.5675 0.0327 Uiso calc 0.50 .
H(9) 0.5441 0.2002 -0.1502 0.0421 Uiso calc 0.50 .
H(10) 0.5316 0.1578 -0.0082 0.0421 Uiso calc 0.50 .
H(11) 0.5112 0.2251 0.1556 0.1192 Uiso calc 0.50 .
H(12) 0.4735 0.2291 -0.0009 0.1192 Uiso calc 0.50 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 84 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H 0 48 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S 0 48 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br 0 2 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I 0 44 -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -6 0
-3 -6 0
-6 -3 0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(8) S(1) C(4) 107.2(5) 6_666 1_555 1_555 yes
S(8) S(1) C(6) 56.8(4) 6_666 1_555 1_555 yes
S(8) S(1) C(14) 67.8(4) 6_666 1_555 6_666 yes
C(4) S(1) C(6) 84.8(6) 1_555 1_555 1_555 yes
C(4) S(1) C(14) 90.3(5) 1_555 1_555 6_666 yes
C(6) S(1) C(14) 15.0(5) 1_555 1_555 6_666 yes
S(7) S(2) C(4) 101.4(5) 6_666 1_555 1_555 yes
S(7) S(2) C(7) 57.9(5) 6_666 1_555 1_555 yes
S(7) S(2) C(15) 70.4(5) 6_666 1_555 6_666 yes
C(4) S(2) C(7) 96.6(6) 1_555 1_555 1_555 yes
C(4) S(2) C(15) 89.1(6) 1_555 1_555 6_666 yes
C(7) S(2) C(15) 13.5(4) 1_555 1_555 6_666 yes
S(10) S(3) C(5) 72.4(6) 1_555 1_555 1_555 yes
S(10) S(3) C(8) 144.7(7) 1_555 1_555 1_555 yes
S(10) S(3) C(12) 131.9(7) 1_555 1_555 1_555 yes
S(10) S(3) C(13) 99.5(7) 1_555 1_555 1_555 yes
C(5) S(3) C(8) 99.2(4) 1_555 1_555 1_555 yes
C(5) S(3) C(12) 63.9(4) 1_555 1_555 1_555 yes
C(5) S(3) C(13) 27.1(5) 1_555 1_555 1_555 yes
C(8) S(3) C(12) 64.9(3) 1_555 1_555 1_555 yes
C(8) S(3) C(13) 77.2(5) 1_555 1_555 1_555 yes
C(12) S(3) C(13) 39.2(5) 1_555 1_555 1_555 yes
S(9) S(4) C(5) 54.7(6) 1_555 1_555 1_555 yes
S(9) S(4) C(9) 134.3(7) 1_555 1_555 1_555 yes
S(9) S(4) C(13) 82.2(7) 1_555 1_555 1_555 yes
C(5) S(4) C(9) 94.6(5) 1_555 1_555 1_555 yes
C(5) S(4) C(13) 27.6(5) 1_555 1_555 1_555 yes
C(9) S(4) C(13) 70.5(5) 1_555 1_555 1_555 yes
S(12) S(5) C(8) 119.3(9) 6_665 1_555 1_555 yes
S(12) S(5) C(10) 60.8(10) 6_665 1_555 1_555 yes
S(12) S(5) C(16) 55.7(8) 6_665 1_555 6_665 yes
S(12) S(5) C(18) 82(1) 6_665 1_555 6_665 yes
C(8) S(5) C(10) 105.3(6) 1_555 1_555 1_555 yes
C(8) S(5) C(16) 64.3(3) 1_555 1_555 6_665 yes
C(8) S(5) C(18) 94.4(5) 1_555 1_555 6_665 yes
C(10) S(5) C(16) 82.9(6) 1_555 1_555 6_665 yes
C(10) S(5) C(18) 21.8(9) 1_555 1_555 6_665 yes
C(16) S(5) C(18) 94.9(6) 6_665 1_555 6_665 yes
S(11) S(6) C(9) 128.0(9) 6_665 1_555 1_555 yes
S(11) S(6) C(11) 80.7(9) 6_665 1_555 1_555 yes
S(11) S(6) C(17) 65.7(8) 6_665 1_555 6_665 yes
S(11) S(6) C(19) 85(1) 6_665 1_555 6_665 yes
C(9) S(6) C(11) 108.1(6) 1_555 1_555 1_555 yes
C(9) S(6) C(17) 64.6(4) 1_555 1_555 6_665 yes
C(9) S(6) C(19) 107.5(8) 1_555 1_555 6_665 yes
C(11) S(6) C(17) 84.1(6) 1_555 1_555 6_665 yes
C(11) S(6) C(19) 5(1) 1_555 1_555 6_665 yes
C(17) S(6) C(19) 88.5(9) 6_665 1_555 6_665 yes
S(2) S(7) C(7) 77.8(5) 6_666 1_555 6_666 yes
S(2) S(7) C(12) 109.7(5) 6_666 1_555 1_555 yes
S(2) S(7) C(15) 67.2(4) 6_666 1_555 1_555 yes
C(7) S(7) C(12) 97.3(6) 6_666 1_555 1_555 yes
C(7) S(7) C(15) 12.0(5) 6_666 1_555 1_555 yes
C(12) S(7) C(15) 95.4(6) 1_555 1_555 1_555 yes
S(1) S(8) C(6) 80.0(5) 6_666 1_555 6_666 yes
S(1) S(8) C(12) 102.8(5) 6_666 1_555 1_555 yes
S(1) S(8) C(14) 71.4(4) 6_666 1_555 1_555 yes
C(6) S(8) C(12) 86.2(6) 6_666 1_555 1_555 yes
C(6) S(8) C(14) 14.0(5) 6_666 1_555 1_555 yes
C(12) S(8) C(14) 98.9(5) 1_555 1_555 1_555 yes
S(4) S(9) C(4) 128.3(6) 1_555 1_555 1_555 yes
S(4) S(9) C(5) 96.4(7) 1_555 1_555 1_555 yes
S(4) S(9) C(13) 68.9(6) 1_555 1_555 1_555 yes
S(4) S(9) C(17) 141.5(7) 1_555 1_555 1_555 yes
C(4) S(9) C(5) 38.2(5) 1_555 1_555 1_555 yes
C(4) S(9) C(13) 64.5(4) 1_555 1_555 1_555 yes
C(4) S(9) C(17) 62.8(4) 1_555 1_555 1_555 yes
C(5) S(9) C(13) 27.8(5) 1_555 1_555 1_555 yes
C(5) S(9) C(17) 72.5(5) 1_555 1_555 1_555 yes
C(13) S(9) C(17) 92.7(5) 1_555 1_555 1_555 yes
S(3) S(10) C(5) 80.2(7) 1_555 1_555 1_555 yes
S(3) S(10) C(13) 52.8(6) 1_555 1_555 1_555 yes
S(3) S(10) C(16) 131.8(7) 1_555 1_555 1_555 yes
C(5) S(10) C(13) 27.4(5) 1_555 1_555 1_555 yes
C(5) S(10) C(16) 69.5(4) 1_555 1_555 1_555 yes
C(13) S(10) C(16) 91.6(5) 1_555 1_555 1_555 yes
S(6) S(11) C(11) 78.7(9) 6_665 1_555 6_665 yes
S(6) S(11) C(17) 95.5(8) 6_665 1_555 1_555 yes
S(6) S(11) C(19) 73(1) 6_665 1_555 1_555 yes
C(11) S(11) C(17) 88.9(6) 6_665 1_555 1_555 yes
C(11) S(11) C(19) 5(1) 6_665 1_555 1_555 yes
C(17) S(11) C(19) 92.0(7) 1_555 1_555 1_555 yes
S(5) S(12) C(8) 45.9(7) 6_665 1_555 6_665 yes
S(5) S(12) C(10) 100(1) 6_665 1_555 6_665 yes
S(5) S(12) C(16) 106.9(9) 6_665 1_555 1_555 yes
S(5) S(12) C(18) 78.2(10) 6_665 1_555 1_555 yes
C(8) S(12) C(10) 98.5(7) 6_665 1_555 6_665 yes
C(8) S(12) C(16) 61.6(3) 6_665 1_555 1_555 yes
C(8) S(12) C(18) 82.5(6) 6_665 1_555 1_555 yes
C(10) S(12) C(16) 98.4(7) 6_665 1_555 1_555 yes
C(10) S(12) C(18) 22.1(9) 6_665 1_555 1_555 yes
C(16) S(12) C(18) 103.8(6) 1_555 1_555 1_555 yes
I(1) C(1) I(1) 113.3(10) 1_555 1_555 2_755 yes
I(1) C(1) C(1) 123.4(5) 1_555 1_555 5_646 yes
I(1) C(1) C(1) 123.4(5) 2_755 1_555 5_646 yes
I(2) C(2) I(3) 120.4(6) 1_555 1_555 1_555 yes
I(2) C(2) C(3) 120.5(8) 1_555 1_555 1_555 yes
I(3) C(2) C(3) 117.8(8) 1_555 1_555 1_555 yes
I(4) C(3) I(5) 108.0(5) 1_555 1_555 1_555 yes
I(4) C(3) C(2) 124.9(9) 1_555 1_555 1_555 yes
I(5) C(3) C(2) 126.9(9) 1_555 1_555 1_555 yes
S(1) C(4) S(2) 120.4(6) 1_555 1_555 1_555 yes
S(1) C(4) S(9) 156.7(5) 1_555 1_555 1_555 yes
S(1) C(4) C(5) 119.5(8) 1_555 1_555 1_555 yes
S(2) C(4) S(9) 80.1(4) 1_555 1_555 1_555 yes
S(2) C(4) C(5) 120.1(8) 1_555 1_555 1_555 yes
S(9) C(4) C(5) 41.6(5) 1_555 1_555 1_555 yes
S(3) C(5) S(4) 111.3(5) 1_555 1_555 1_555 yes
S(3) C(5) S(9) 132.5(6) 1_555 1_555 1_555 yes
S(3) C(5) S(10) 27.4(3) 1_555 1_555 1_555 yes
S(3) C(5) C(4) 124.2(8) 1_555 1_555 1_555 yes
S(3) C(5) C(13) 51.7(9) 1_555 1_555 1_555 yes
S(4) C(5) S(9) 28.8(3) 1_555 1_555 1_555 yes
S(4) C(5) S(10) 132.1(6) 1_555 1_555 1_555 yes
S(4) C(5) C(4) 124.4(8) 1_555 1_555 1_555 yes
S(4) C(5) C(13) 68.6(9) 1_555 1_555 1_555 yes
S(9) C(5) S(10) 140.7(6) 1_555 1_555 1_555 yes
S(9) C(5) C(4) 100.2(8) 1_555 1_555 1_555 yes
S(9) C(5) C(13) 97(1) 1_555 1_555 1_555 yes
S(10) C(5) C(4) 100.9(7) 1_555 1_555 1_555 yes
S(10) C(5) C(13) 79.1(10) 1_555 1_555 1_555 yes
C(4) C(5) C(13) 151(1) 1_555 1_555 1_555 yes
S(1) C(6) S(8) 43.3(3) 1_555 1_555 6_666 yes
S(1) C(6) C(7) 130.7(9) 1_555 1_555 1_555 yes
S(1) C(6) C(14) 84(1) 1_555 1_555 6_666 yes
S(1) C(6) C(15) 121.5(9) 1_555 1_555 6_666 yes
S(1) C(6) H(1) 103.9(7) 1_555 1_555 1_555 no
S(1) C(6) H(7) 96.8(6) 1_555 1_555 6_666 no
S(8) C(6) C(7) 133.5(10) 6_666 1_555 1_555 yes
S(8) C(6) C(14) 114(1) 6_666 1_555 6_666 yes
S(8) C(6) C(15) 141(1) 6_666 1_555 6_666 yes
S(8) C(6) H(1) 96.2(7) 6_666 1_555 1_555 no
S(8) C(6) H(7) 113.3(8) 6_666 1_555 6_666 no
C(7) C(6) C(14) 109(1) 1_555 1_555 6_666 yes
C(7) C(6) C(15) 18.2(6) 1_555 1_555 6_666 yes
C(7) C(6) H(1) 122.7(9) 1_555 1_555 1_555 no
C(7) C(6) H(7) 113.1(9) 1_555 1_555 6_666 no
C(14) C(6) C(15) 94(1) 6_666 1_555 6_666 yes
C(14) C(6) H(1) 53(1) 6_666 1_555 1_555 no
C(14) C(6) H(7) 21(1) 6_666 1_555 6_666 no
C(15) C(6) H(1) 121(1) 6_666 1_555 1_555 no
C(15) C(6) H(7) 102.4(9) 6_666 1_555 6_666 no
H(1) C(6) H(7) 33.0(3) 1_555 1_555 6_666 no
S(2) C(7) S(7) 44.4(4) 1_555 1_555 6_666 yes
S(2) C(7) C(6) 107.4(8) 1_555 1_555 1_555 yes
S(2) C(7) C(14) 109.5(7) 1_555 1_555 6_666 yes
S(2) C(7) C(15) 77(1) 1_555 1_555 6_666 yes
S(2) C(7) H(2) 130(1) 1_555 1_555 1_555 no
S(2) C(7) H(8) 83.6(5) 1_555 1_555 6_666 no
S(7) C(7) C(6) 108.8(10) 6_666 1_555 1_555 yes
S(7) C(7) C(14) 122.7(9) 6_666 1_555 6_666 yes
S(7) C(7) C(15) 117(2) 6_666 1_555 6_666 yes
S(7) C(7) H(2) 110.4(9) 6_666 1_555 1_555 no
S(7) C(7) H(8) 119.4(8) 6_666 1_555 6_666 no
C(6) C(7) C(14) 17.1(6) 1_555 1_555 6_666 yes
C(6) C(7) C(15) 63(2) 1_555 1_555 6_666 yes
C(6) C(7) H(2) 121(1) 1_555 1_555 1_555 no
C(6) C(7) H(8) 116.2(8) 1_555 1_555 6_666 no
C(14) C(7) C(15) 49(2) 6_666 1_555 6_666 yes
C(14) C(7) H(2) 118(1) 6_666 1_555 1_555 no
C(14) C(7) H(8) 99.3(7) 6_666 1_555 6_666 no
C(15) C(7) H(2) 126(2) 6_666 1_555 1_555 no
C(15) C(7) H(8) 58(2) 6_666 1_555 6_666 no
H(2) C(7) H(8) 78.2(8) 1_555 1_555 6_666 no
S(3) C(8) S(5) 114.2(4) 1_555 1_555 1_555 yes
S(3) C(8) S(12) 121.4(4) 1_555 1_555 6_665 yes
S(3) C(8) C(9) 112.9(6) 1_555 1_555 1_555 yes
S(5) C(8) S(12) 14.7(2) 1_555 1_555 6_665 yes
S(5) C(8) C(9) 133.0(6) 1_555 1_555 1_555 yes
S(12) C(8) C(9) 124.1(6) 6_665 1_555 1_555 yes
S(4) C(9) S(6) 116.2(6) 1_555 1_555 1_555 yes
S(4) C(9) C(8) 122.0(7) 1_555 1_555 1_555 yes
S(6) C(9) C(8) 121.8(7) 1_555 1_555 1_555 yes
S(5) C(10) S(12) 18.9(3) 1_555 1_555 6_665 yes
S(5) C(10) C(11) 121(1) 1_555 1_555 1_555 yes
S(5) C(10) C(18) 76(1) 1_555 1_555 6_665 yes
S(5) C(10) C(19) 118(1) 1_555 1_555 6_665 yes
S(5) C(10) H(3) 102(1) 1_555 1_555 1_555 no
S(5) C(10) H(4) 105.0(9) 1_555 1_555 1_555 no
S(5) C(10) H(10) 103(1) 1_555 1_555 6_665 no
S(12) C(10) C(11) 127(1) 6_665 1_555 1_555 yes
S(12) C(10) C(18) 95(1) 6_665 1_555 6_665 yes
S(12) C(10) C(19) 126(1) 6_665 1_555 6_665 yes
S(12) C(10) H(3) 112(1) 6_665 1_555 1_555 no
S(12) C(10) H(4) 86.5(9) 6_665 1_555 1_555 no
S(12) C(10) H(10) 113(1) 6_665 1_555 6_665 no
C(11) C(10) C(18) 76(1) 1_555 1_555 6_665 yes
C(11) C(10) C(19) 6(1) 1_555 1_555 6_665 yes
C(11) C(10) H(3) 109(1) 1_555 1_555 1_555 no
C(11) C(10) H(4) 109(1) 1_555 1_555 1_555 no
C(11) C(10) H(10) 108(1) 1_555 1_555 6_665 no
C(18) C(10) C(19) 69(2) 6_665 1_555 6_665 yes
C(18) C(10) H(3) 63(1) 6_665 1_555 1_555 no
C(18) C(10) H(4) 171(2) 6_665 1_555 1_555 no
C(18) C(10) H(10) 63(1) 6_665 1_555 6_665 no
C(19) C(10) H(3) 105(1) 6_665 1_555 1_555 no
C(19) C(10) H(4) 116(2) 6_665 1_555 1_555 no
C(19) C(10) H(10) 104(1) 6_665 1_555 6_665 no
H(3) C(10) H(4) 107(1) 1_555 1_555 1_555 no
H(3) C(10) H(10) 1.28(8) 1_555 1_555 6_665 no
H(4) C(10) H(10) 107(1) 1_555 1_555 6_665 no
S(6) C(11) S(11) 20.6(3) 1_555 1_555 6_665 yes
S(6) C(11) C(10) 128(1) 1_555 1_555 1_555 yes
S(6) C(11) C(18) 114(1) 1_555 1_555 6_665 yes
S(6) C(11) C(19) 63(5) 1_555 1_555 6_665 yes
S(6) C(11) H(5) 102.2(9) 1_555 1_555 1_555 no
S(6) C(11) H(6) 102.6(10) 1_555 1_555 1_555 no
S(6) C(11) H(11) 123(1) 1_555 1_555 6_665 no
S(6) C(11) H(12) 98.1(10) 1_555 1_555 6_665 no
S(11) C(11) C(10) 133(1) 6_665 1_555 1_555 yes
S(11) C(11) C(18) 130(1) 6_665 1_555 6_665 yes
S(11) C(11) C(19) 81(5) 6_665 1_555 6_665 yes
S(11) C(11) H(5) 82.3(8) 6_665 1_555 1_555 no
S(11) C(11) H(6) 113.4(10) 6_665 1_555 1_555 no
S(11) C(11) H(11) 103(1) 6_665 1_555 6_665 no
S(11) C(11) H(12) 104.0(9) 6_665 1_555 6_665 no
C(10) C(11) C(18) 30(1) 1_555 1_555 6_665 yes
C(10) C(11) C(19) 112(7) 1_555 1_555 6_665 yes
C(10) C(11) H(5) 109(1) 1_555 1_555 1_555 no
C(10) C(11) H(6) 106(1) 1_555 1_555 1_555 no
C(10) C(11) H(11) 70(1) 1_555 1_555 6_665 no
C(10) C(11) H(12) 120(1) 1_555 1_555 6_665 no
C(18) C(11) C(19) 81(6) 6_665 1_555 6_665 yes
C(18) C(11) H(5) 138(1) 6_665 1_555 1_555 no
C(18) C(11) H(6) 85(1) 6_665 1_555 1_555 no
C(18) C(11) H(11) 100(1) 6_665 1_555 6_665 no
C(18) C(11) H(12) 101(1) 6_665 1_555 6_665 no
C(19) C(11) H(5) 134(7) 6_665 1_555 1_555 no
C(19) C(11) H(6) 46(5) 6_665 1_555 1_555 no
C(19) C(11) H(11) 169(6) 6_665 1_555 6_665 no
C(19) C(11) H(12) 52(6) 6_665 1_555 6_665 no
H(5) C(11) H(6) 105(1) 1_555 1_555 1_555 no
H(5) C(11) H(11) 39.9(7) 1_555 1_555 6_665 no
H(5) C(11) H(12) 91(1) 1_555 1_555 6_665 no
H(6) C(11) H(11) 123(1) 1_555 1_555 6_665 no
H(6) C(11) H(12) 16.2(3) 1_555 1_555 6_665 no
H(11) C(11) H(12) 117(1) 6_665 1_555 6_665 no
S(3) C(12) S(7) 160.5(5) 1_555 1_555 1_555 yes
S(3) C(12) S(8) 84.1(4) 1_555 1_555 1_555 yes
S(3) C(12) C(13) 41.8(5) 1_555 1_555 1_555 yes
S(7) C(12) S(8) 112.4(6) 1_555 1_555 1_555 yes
S(7) C(12) C(13) 123.0(8) 1_555 1_555 1_555 yes
S(8) C(12) C(13) 124.7(8) 1_555 1_555 1_555 yes
S(3) C(13) S(4) 144.1(6) 1_555 1_555 1_555 yes
S(3) C(13) S(9) 136.9(6) 1_555 1_555 1_555 yes
S(3) C(13) S(10) 27.7(3) 1_555 1_555 1_555 yes
S(3) C(13) C(5) 101(1) 1_555 1_555 1_555 yes
S(3) C(13) C(12) 99.0(8) 1_555 1_555 1_555 yes
S(4) C(13) S(9) 28.9(3) 1_555 1_555 1_555 yes
S(4) C(13) S(10) 137.9(6) 1_555 1_555 1_555 yes
S(4) C(13) C(5) 83(1) 1_555 1_555 1_555 yes
S(4) C(13) C(12) 96.7(7) 1_555 1_555 1_555 yes
S(9) C(13) S(10) 116.3(6) 1_555 1_555 1_555 yes
S(9) C(13) C(5) 55.1(9) 1_555 1_555 1_555 yes
S(9) C(13) C(12) 121.3(8) 1_555 1_555 1_555 yes
S(10) C(13) C(5) 73.5(10) 1_555 1_555 1_555 yes
S(10) C(13) C(12) 122.4(8) 1_555 1_555 1_555 yes
C(5) C(13) C(12) 144(1) 1_555 1_555 1_555 yes
S(1) C(14) S(8) 40.8(3) 6_666 1_555 1_555 yes
S(1) C(14) C(6) 80(1) 6_666 1_555 6_666 yes
S(1) C(14) C(7) 115.1(8) 6_666 1_555 6_666 yes
S(1) C(14) C(15) 112.9(9) 6_666 1_555 1_555 yes
S(1) C(14) H(1) 113.3(8) 6_666 1_555 6_666 no
S(1) C(14) H(7) 116.5(9) 6_666 1_555 1_555 no
S(8) C(14) C(6) 51(1) 1_555 1_555 6_666 yes
S(8) C(14) C(7) 103.7(7) 1_555 1_555 6_666 yes
S(8) C(14) C(15) 111.5(9) 1_555 1_555 1_555 yes
S(8) C(14) H(1) 91.1(6) 1_555 1_555 6_666 no
S(8) C(14) H(7) 122.4(10) 1_555 1_555 1_555 no
C(6) C(14) C(7) 53(1) 6_666 1_555 6_666 yes
C(6) C(14) C(15) 64(1) 6_666 1_555 1_555 yes
C(6) C(14) H(1) 104(1) 6_666 1_555 6_666 no
C(6) C(14) H(7) 146(2) 6_666 1_555 1_555 no
C(7) C(14) C(15) 13.9(5) 6_666 1_555 1_555 yes
C(7) C(14) H(1) 120.3(8) 6_666 1_555 6_666 no
C(7) C(14) H(7) 127(1) 6_666 1_555 1_555 no
C(15) C(14) H(1) 129.5(10) 1_555 1_555 6_666 no
C(15) C(14) H(7) 124(1) 1_555 1_555 1_555 no
H(1) C(14) H(7) 43.0(5) 6_666 1_555 1_555 no
S(2) C(15) S(7) 42.5(3) 6_666 1_555 1_555 yes
S(2) C(15) C(6) 116(1) 6_666 1_555 6_666 yes
S(2) C(15) C(7) 88(2) 6_666 1_555 6_666 yes
S(2) C(15) C(14) 125.4(9) 6_666 1_555 1_555 yes
S(2) C(15) H(2) 113.2(7) 6_666 1_555 6_666 no
S(2) C(15) H(8) 90.3(6) 6_666 1_555 1_555 no
S(7) C(15) C(6) 101.7(9) 1_555 1_555 6_666 yes
S(7) C(15) C(7) 50(2) 1_555 1_555 6_666 yes
S(7) C(15) C(14) 121.8(9) 1_555 1_555 1_555 yes
S(7) C(15) H(2) 84.4(6) 1_555 1_555 6_666 no
S(7) C(15) H(8) 113.1(8) 1_555 1_555 1_555 no
C(6) C(15) C(7) 98(2) 6_666 1_555 6_666 yes
C(6) C(15) C(14) 21.4(7) 6_666 1_555 1_555 yes
C(6) C(15) H(2) 109.5(8) 6_666 1_555 6_666 no
C(6) C(15) H(8) 145(1) 6_666 1_555 1_555 no
C(7) C(15) C(14) 116(2) 6_666 1_555 1_555 yes
C(7) C(15) H(2) 37(2) 6_666 1_555 6_666 no
C(7) C(15) H(8) 103(2) 6_666 1_555 1_555 no
C(14) C(15) H(2) 115.6(8) 1_555 1_555 6_666 no
C(14) C(15) H(8) 124.6(9) 1_555 1_555 1_555 no
H(2) C(15) H(8) 74.9(7) 6_666 1_555 1_555 no
S(5) C(16) S(10) 114.6(4) 6_665 1_555 1_555 yes
S(5) C(16) S(12) 17.4(3) 6_665 1_555 1_555 yes
S(5) C(16) C(17) 119.7(6) 6_665 1_555 1_555 yes
S(10) C(16) S(12) 112.7(5) 1_555 1_555 1_555 yes
S(10) C(16) C(17) 123.0(7) 1_555 1_555 1_555 yes
S(12) C(16) C(17) 124.3(7) 1_555 1_555 1_555 yes
S(6) C(17) S(9) 112.6(5) 6_665 1_555 1_555 yes
S(6) C(17) S(11) 18.8(3) 6_665 1_555 1_555 yes
S(6) C(17) C(16) 128.1(7) 6_665 1_555 1_555 yes
S(9) C(17) S(11) 104.2(6) 1_555 1_555 1_555 yes
S(9) C(17) C(16) 116.3(7) 1_555 1_555 1_555 yes
S(11) C(17) C(16) 139.5(8) 1_555 1_555 1_555 yes
S(5) C(18) S(12) 19.1(3) 6_665 1_555 1_555 yes
S(5) C(18) C(10) 81(1) 6_665 1_555 6_665 yes
S(5) C(18) C(11) 122(1) 6_665 1_555 6_665 yes
S(5) C(18) C(19) 125(1) 6_665 1_555 1_555 yes
S(5) C(18) H(3) 107.8(10) 6_665 1_555 6_665 no
S(5) C(18) H(9) 88.7(9) 6_665 1_555 1_555 no
S(5) C(18) H(10) 110.4(9) 6_665 1_555 1_555 no
S(12) C(18) C(10) 62(1) 1_555 1_555 6_665 yes
S(12) C(18) C(11) 112(1) 1_555 1_555 6_665 yes
S(12) C(18) C(19) 117(1) 1_555 1_555 1_555 yes
S(12) C(18) H(3) 101(1) 1_555 1_555 6_665 no
S(12) C(18) H(9) 107.8(10) 1_555 1_555 1_555 no
S(12) C(18) H(10) 105.1(10) 1_555 1_555 1_555 no
C(10) C(18) C(11) 73(1) 6_665 1_555 6_665 yes
C(10) C(18) C(19) 80(2) 6_665 1_555 1_555 yes
C(10) C(18) H(3) 73(1) 6_665 1_555 6_665 no
C(10) C(18) H(9) 168(1) 6_665 1_555 1_555 no
C(10) C(18) H(10) 78(1) 6_665 1_555 1_555 no
C(11) C(18) C(19) 7(1) 6_665 1_555 1_555 yes
C(11) C(18) H(3) 112(1) 6_665 1_555 6_665 no
C(11) C(18) H(9) 117(1) 6_665 1_555 1_555 no
C(11) C(18) H(10) 113(1) 6_665 1_555 1_555 no
C(19) C(18) H(3) 115(1) 1_555 1_555 6_665 no
C(19) C(18) H(9) 110(1) 1_555 1_555 1_555 no
C(19) C(18) H(10) 115(1) 1_555 1_555 1_555 no
H(3) C(18) H(9) 103(1) 6_665 1_555 1_555 no
H(3) C(18) H(10) 5.3(1) 6_665 1_555 1_555 no
H(9) C(18) H(10) 98(1) 1_555 1_555 1_555 no
S(6) C(19) S(11) 21.0(3) 6_665 1_555 1_555 yes
S(6) C(19) C(10) 128(1) 6_665 1_555 6_665 yes
S(6) C(19) C(11) 111(6) 6_665 1_555 6_665 yes
S(6) C(19) C(18) 120(1) 6_665 1_555 1_555 yes
S(6) C(19) H(5) 100(1) 6_665 1_555 6_665 no
S(6) C(19) H(6) 113(1) 6_665 1_555 6_665 no
S(6) C(19) H(11) 116(1) 6_665 1_555 1_555 no
S(6) C(19) H(12) 108(1) 6_665 1_555 1_555 no
S(11) C(19) C(10) 128(1) 1_555 1_555 6_665 yes
S(11) C(19) C(11) 92(6) 1_555 1_555 6_665 yes
S(11) C(19) C(18) 133(1) 1_555 1_555 1_555 yes
S(11) C(19) H(5) 80(1) 1_555 1_555 6_665 no
S(11) C(19) H(6) 122(1) 1_555 1_555 6_665 no
S(11) C(19) H(11) 97(1) 1_555 1_555 1_555 no
S(11) C(19) H(12) 110(1) 1_555 1_555 1_555 no
C(10) C(19) C(11) 60(6) 6_665 1_555 6_665 yes
C(10) C(19) C(18) 29(1) 6_665 1_555 1_555 yes
C(10) C(19) H(5) 97(2) 6_665 1_555 6_665 no
C(10) C(19) H(6) 108(1) 6_665 1_555 6_665 no
C(10) C(19) H(11) 63(1) 6_665 1_555 1_555 no
C(10) C(19) H(12) 120(1) 6_665 1_555 1_555 no
C(11) C(19) C(18) 90(6) 6_665 1_555 1_555 yes
C(11) C(19) H(5) 38(7) 6_665 1_555 6_665 no
C(11) C(19) H(6) 126(6) 6_665 1_555 6_665 no
C(11) C(19) H(11) 8(5) 6_665 1_555 1_555 no
C(11) C(19) H(12) 117(7) 6_665 1_555 1_555 no
C(18) C(19) H(5) 125(2) 1_555 1_555 6_665 no
C(18) C(19) H(6) 91(1) 1_555 1_555 6_665 no
C(18) C(19) H(11) 92(1) 1_555 1_555 1_555 no
C(18) C(19) H(12) 108(2) 1_555 1_555 1_555 no
H(5) C(19) H(6) 103(1) 6_665 1_555 6_665 no
H(5) C(19) H(11) 34(1) 6_665 1_555 1_555 no
H(5) C(19) H(12) 88(1) 6_665 1_555 1_555 no
H(6) C(19) H(11) 117(1) 6_665 1_555 1_555 no
H(6) C(19) H(12) 18.6(5) 6_665 1_555 1_555 no
H(11) C(19) H(12) 109(2) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I(1) C(1) 2.10(1) 1_555 1_555 yes
I(2) C(2) 2.04(1) 1_555 1_555 yes
I(3) C(2) 2.03(1) 1_555 1_555 yes
I(4) C(3) 2.18(1) 1_555 1_555 yes
I(5) C(3) 2.18(1) 1_555 1_555 yes
S(1) S(8) 1.246(6) 1_555 6_666 yes
S(1) C(4) 1.72(1) 1_555 1_555 yes
S(1) C(6) 1.79(1) 1_555 1_555 yes
S(1) C(14) 1.81(1) 1_555 6_666 yes
S(2) S(7) 1.241(6) 1_555 6_666 yes
S(2) C(4) 1.72(1) 1_555 1_555 yes
S(2) C(7) 1.73(1) 1_555 1_555 yes
S(2) C(15) 1.69(1) 1_555 6_666 yes
S(3) S(10) 0.826(8) 1_555 1_555 yes
S(3) C(5) 1.77(1) 1_555 1_555 yes
S(3) C(8) 1.775(8) 1_555 1_555 yes
S(3) C(12) 2.10(1) 1_555 1_555 yes
S(3) C(13) 1.41(1) 1_555 1_555 yes
S(4) S(9) 0.854(8) 1_555 1_555 yes
S(4) C(5) 1.76(1) 1_555 1_555 yes
S(4) C(9) 1.80(1) 1_555 1_555 yes
S(4) C(13) 1.65(1) 1_555 1_555 yes
S(5) S(12) 0.619(8) 1_555 6_665 yes
S(5) C(8) 1.748(8) 1_555 1_555 yes
S(5) C(10) 1.88(1) 1_555 1_555 yes
S(5) C(16) 1.979(8) 1_555 6_665 yes
S(5) C(18) 1.85(1) 1_555 6_665 yes
S(6) S(11) 0.631(8) 1_555 6_665 yes
S(6) C(9) 1.81(1) 1_555 1_555 yes
S(6) C(11) 1.76(1) 1_555 1_555 yes
S(6) C(17) 1.95(1) 1_555 6_665 yes
S(6) C(19) 1.69(2) 1_555 6_665 yes
S(7) C(7) 1.50(1) 1_555 6_666 yes
S(7) C(12) 1.72(1) 1_555 1_555 yes
S(7) C(15) 1.73(1) 1_555 1_555 yes
S(8) C(6) 1.52(1) 1_555 6_666 yes
S(8) C(12) 1.71(1) 1_555 1_555 yes
S(8) C(14) 1.77(1) 1_555 1_555 yes
S(9) C(4) 2.14(1) 1_555 1_555 yes
S(9) C(5) 1.44(1) 1_555 1_555 yes
S(9) C(13) 1.75(1) 1_555 1_555 yes
S(9) C(17) 1.79(1) 1_555 1_555 yes
S(10) C(5) 1.71(1) 1_555 1_555 yes
S(10) C(13) 1.75(1) 1_555 1_555 yes
S(10) C(16) 1.734(9) 1_555 1_555 yes
S(11) C(11) 1.77(1) 1_555 6_665 yes
S(11) C(17) 1.78(1) 1_555 1_555 yes
S(11) C(19) 1.75(2) 1_555 1_555 yes
S(12) C(8) 2.122(9) 1_555 6_665 yes
S(12) C(10) 1.67(1) 1_555 6_665 yes
S(12) C(16) 1.709(10) 1_555 1_555 yes
S(12) C(18) 1.87(1) 1_555 1_555 yes
C(1) C(1) 1.34(4) 1_555 5_646 yes
C(2) C(3) 1.37(2) 1_555 1_555 yes
C(4) C(5) 1.34(1) 1_555 1_555 yes
C(5) C(13) 0.82(1) 1_555 1_555 yes
C(6) C(7) 1.29(2) 1_555 1_555 yes
C(6) C(14) 0.47(1) 1_555 6_666 yes
C(6) C(15) 1.16(2) 1_555 6_666 yes
C(6) H(1) 1.240 1_555 1_555 no
C(6) H(7) 1.250 1_555 6_666 no
C(7) C(14) 1.51(2) 1_555 6_666 yes
C(7) C(15) 0.41(1) 1_555 6_666 yes
C(7) H(2) 0.889 1_555 1_555 no
C(7) H(8) 1.265 1_555 6_666 no
C(8) C(9) 1.27(1) 1_555 1_555 yes
C(10) C(11) 1.33(2) 1_555 1_555 yes
C(10) C(18) 0.71(3) 1_555 6_665 yes
C(10) C(19) 1.40(2) 1_555 6_665 yes
C(10) H(3) 0.994 1_555 1_555 no
C(10) H(4) 0.926 1_555 1_555 no
C(10) H(10) 1.124 1_555 6_665 no
C(11) C(18) 1.34(2) 1_555 6_665 yes
C(11) C(19) 0.17(4) 1_555 6_665 yes
C(11) H(5) 0.931 1_555 1_555 no
C(11) H(6) 1.020 1_555 1_555 no
C(11) H(11) 0.899 1_555 6_665 no
C(11) H(12) 0.918 1_555 6_665 no
C(12) C(13) 1.34(1) 1_555 1_555 yes
C(14) C(15) 1.28(2) 1_555 1_555 yes
C(14) H(1) 1.033 1_555 6_666 no
C(14) H(7) 0.829 1_555 1_555 no
C(15) H(2) 1.175 1_555 6_666 no
C(15) H(8) 1.108 1_555 1_555 no
C(16) C(17) 1.24(1) 1_555 1_555 yes
C(18) C(19) 1.33(2) 1_555 1_555 yes
C(18) H(3) 0.927 1_555 6_665 no
C(18) H(9) 1.018 1_555 1_555 no
C(18) H(10) 1.023 1_555 1_555 no
C(19) H(5) 1.060 1_555 6_665 no
C(19) H(6) 0.908 1_555 6_665 no
C(19) H(11) 1.071 1_555 1_555 no
C(19) H(12) 0.823 1_555 1_555 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
I(1) I(1) 3.516(3) 1_555 2_755
I(2) I(6) 3.441(2) 1_555 3_646
I(4) I(6) 3.496(2) 1_555 3_647
S(1) C(3) 3.39(1) 1_555 3_656
S(1) C(2) 3.54(1) 1_555 3_656
S(8) C(2) 3.24(1) 1_555 8_545
S(8) C(3) 3.58(1) 1_555 8_545
C(2) C(7) 3.55(2) 1_555 6_656
C(3) C(15) 3.43(2) 1_555 1_545
C(3) C(7) 3.51(2) 1_555 6_656
C(10) C(14) 3.56(2) 1_555 1_554
