#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/49/7204942.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_7204942
loop_
_publ_author_name
'Yamamoto, Hiroshi M.'
'Maeda, Ryoko'
'Yamaura, Jun-Ichi'
'Kato, Reizo'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Structural and physical properties of conducting cation radical salts
 containing supramolecular assemblies based on p-bis(iodoethynyl)benzene
 derivatives
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1034
_journal_paper_doi               10.1039/b008170l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C40 H24 Br F4 I2 S24'
_chemical_formula_weight         1683.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'Fourier difference'
_audit_creation_date             'Fri Dec 25 06:57:19 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                105.250(4)
_cell_angle_beta                 112.817(5)
_cell_angle_gamma                82.455(4)
_cell_formula_units_Z            2
_cell_length_a                   13.180(1)
_cell_length_b                   19.128(2)
_cell_length_c                   12.4640(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2792.9(4)
_computing_cell_refinement       'MXC Diffractometer Control'
_computing_data_collection       'MXC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Mac Sciecne DIP320'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mac Science rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23512
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1650.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.157
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     641
_refine_ls_number_reflns         6618
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         2.4362
_refine_ls_shift/esd_mean        0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0421
_reflns_number_observed          6618
_reflns_number_total             10750
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b008170l.txt
_cod_data_source_block           ET3Br.TFBIB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atoms_sites_solution_primary' tag replaced with
'_atom_sites_solution_primary'.

'_atoms_sites_solution_secondary'
tag replaced with '_atom_sites_solution_secondary'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C40 H24 Br F4 I2 S24 '
_cod_database_code               7204942
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
I(1) 0.66614(3) 0.52821(2) 0.51763(3) 0.0400(1) Uani d . 1.00 .
I(2) 0.33722(3) 0.47548(2) -0.01667(3) 0.0405(1) Uani d . 1.00 .
Br(1) 0.49766(5) 0.50154(3) 0.25239(4) 0.0529(2) Uani d . 1.00 .
S(1) 0.6818(1) 0.13512(7) 0.4792(1) 0.0455(4) Uani d . 1.00 .
S(2) 0.8562(1) 0.12770(7) 0.7118(1) 0.0476(4) Uani d . 1.00 .
S(3) 0.7534(1) -0.02781(7) 0.3659(1) 0.0477(4) Uani d . 1.00 .
S(4) 0.9338(1) -0.03042(7) 0.5961(1) 0.0489(4) Uani d . 1.00 .
S(5) 0.6293(1) 0.29156(7) 0.5503(1) 0.0469(4) Uani d . 1.00 .
S(6) 0.8338(1) 0.28003(7) 0.8300(1) 0.0464(4) Uani d . 1.00 .
S(7) 0.7997(1) -0.17382(7) 0.2422(1) 0.0537(4) Uani d . 1.00 .
S(8) 1.0158(1) -0.17786(8) 0.5165(1) 0.0672(5) Uani d . 1.00 .
S(9) 0.8425(1) -0.00934(7) 0.8709(1) 0.0546(5) Uani d . 1.00 .
S(10) 0.8356(1) -0.05559(7) 1.0755(1) 0.0496(4) Uani d . 1.00 .
S(11) 0.7718(1) 0.15357(7) 0.9782(1) 0.0460(4) Uani d . 1.00 .
S(12) 0.7677(1) 0.10834(7) 1.1847(1) 0.0489(4) Uani d . 1.00 .
S(13) 0.9162(1) -0.15136(8) 0.7592(1) 0.0635(5) Uani d . 1.00 .
S(14) 0.9096(1) -0.20608(7) 1.0039(1) 0.0508(4) Uani d . 1.00 .
S(15) 0.7369(1) 0.31040(7) 1.0727(1) 0.0491(4) Uani d . 1.00 .
S(16) 0.7330(1) 0.25376(8) 1.3178(1) 0.0602(5) Uani d . 1.00 .
S(17) 0.4441(1) -0.07759(7) 0.3270(1) 0.0447(4) Uani d . 1.00 .
S(18) 0.6226(1) -0.08520(7) 0.5564(1) 0.0443(4) Uani d . 1.00 .
S(19) 0.4750(1) -0.22627(7) 0.2015(1) 0.0480(4) Uani d . 1.00 .
S(20) 0.6883(1) -0.23807(7) 0.4753(1) 0.0476(4) Uani d . 1.00 .
S(21) 0.5288(1) -0.06001(7) 0.8387(1) 0.0482(4) Uani d . 1.00 .
S(22) 0.5334(1) -0.10468(7) 1.0493(1) 0.0462(4) Uani d . 1.00 .
S(23) 0.5836(1) -0.20375(7) 0.7154(1) 0.0484(4) Uani d . 1.00 .
S(24) 0.5932(1) -0.25848(7) 0.9679(1) 0.0519(4) Uani d . 1.00 .
F(1) 0.8768(2) 0.6251(1) 1.0086(2) 0.0495(9) Uani d . 1.00 .
F(2) 0.9814(2) 0.4073(2) 0.7891(2) 0.0497(9) Uani d . 1.00 .
F(3) 0.0246(2) 0.5982(2) -0.2919(2) 0.0562(10) Uani d . 1.00 .
F(4) 0.1184(2) 0.3731(2) -0.5030(2) 0.0570(10) Uani d . 1.00 .
C(1) 0.8215(4) 0.0170(2) 0.5134(4) 0.037(1) Uani d . 1.00 .
C(2) 0.7901(4) 0.0850(2) 0.5613(4) 0.035(1) Uani d . 1.00 .
C(3) 0.8380(4) -0.1062(2) 0.3763(4) 0.039(1) Uani d . 1.00 .
C(4) 0.9183(4) -0.1084(3) 0.4794(4) 0.041(2) Uani d . 1.00 .
C(5) 0.7097(4) 0.2156(2) 0.5913(4) 0.036(1) Uani d . 1.00 .
C(6) 0.7872(4) 0.2118(2) 0.6973(4) 0.035(1) Uani d . 1.00 .
C(7) 0.8980(6) -0.2439(4) 0.2847(6) 0.112(3) Uani d . 1.00 .
C(8) 0.9660(7) -0.2475(4) 0.3948(6) 0.132(3) Uani d . 1.00 .
C(9) 0.7038(4) 0.3628(3) 0.6695(4) 0.044(2) Uani d . 1.00 .
C(10) 0.7301(4) 0.3502(2) 0.7929(4) 0.043(2) Uani d . 1.00 .
C(11) 0.8205(4) 0.0155(2) 1.0055(4) 0.039(1) Uani d . 1.00 .
C(12) 0.7912(4) 0.0839(2) 1.0520(4) 0.036(1) Uani d . 1.00 .
C(13) 0.8795(4) -0.0992(2) 0.8778(4) 0.041(2) Uani d . 1.00 .
C(14) 0.8792(4) -0.1205(2) 0.9716(4) 0.036(1) Uani d . 1.00 .
C(15) 0.7521(4) 0.2223(2) 1.0955(4) 0.039(1) Uani d . 1.00 .
C(16) 0.7538(4) 0.2017(3) 1.1910(4) 0.040(1) Uani d . 1.00 .
C(17) 0.8979(5) -0.2403(3) 0.7685(4) 0.059(2) Uani d . 1.00 .
C(18) 0.9559(5) -0.2565(3) 0.8872(5) 0.059(2) Uani d . 1.00 .
C(19) 0.6777(5) 0.3558(3) 1.1814(5) 0.065(2) Uani d . 1.00 .
C(20) 0.7360(6) 0.3440(3) 1.3024(5) 0.072(2) Uani d . 1.00 .
C(21) 0.5135(4) -0.0346(2) 0.4746(4) 0.034(1) Uani d . 1.00 .
C(22) 0.5200(4) -0.1596(2) 0.3367(4) 0.037(1) Uani d . 1.00 .
C(23) 0.6000(4) -0.1637(2) 0.4409(4) 0.033(1) Uani d . 1.00 .
C(24) 0.5803(4) -0.2962(3) 0.2335(4) 0.050(2) Uani d . 1.00 .
C(25) 0.6168(5) -0.3104(3) 0.3552(4) 0.050(2) Uani d . 1.00 .
C(26) 0.5129(4) -0.0348(2) 0.9751(4) 0.038(1) Uani d . 1.00 .
C(27) 0.5586(4) -0.1515(2) 0.8404(4) 0.037(1) Uani d . 1.00 .
C(28) 0.5638(4) -0.1721(2) 0.9373(4) 0.036(1) Uani d . 1.00 .
C(29) 0.5743(4) -0.2937(3) 0.7301(4) 0.047(2) Uani d . 1.00 .
C(30) 0.6392(4) -0.3075(3) 0.8495(5) 0.049(2) Uani d . 1.00 .
C(31) 0.7787(4) 0.5349(3) 0.6845(4) 0.041(2) Uani d . 1.00 .
C(32) 0.8455(4) 0.5308(3) 0.7815(5) 0.041(2) Uani d . 1.00 .
C(33) 0.9244(4) 0.5170(3) 0.8926(4) 0.034(1) Uani d . 1.00 .
C(34) 0.9371(4) 0.5630(2) 1.0018(4) 0.034(1) Uani d . 1.00 .
C(35) 0.9908(4) 0.4532(3) 0.8935(4) 0.035(1) Uani d . 1.00 .
C(36) 0.2246(4) 0.4692(3) -0.1846(4) 0.042(2) Uani d . 1.00 .
C(37) 0.1569(4) 0.4735(3) -0.2813(5) 0.044(2) Uani d . 1.00 .
C(38) 0.0772(4) 0.4853(3) -0.3904(4) 0.035(1) Uani d . 1.00 .
C(39) 0.0131(4) 0.5487(3) -0.3937(4) 0.038(2) Uani d . 1.00 .
C(40) 0.0607(4) 0.4365(3) -0.4997(5) 0.039(2) Uani d . 1.00 .
H(1) 0.8584 -0.2878 0.2530 0.1283 Uiso calc . 1.00 .
H(2) 0.9465 -0.2469 0.2417 0.1283 Uiso calc . 1.00 .
H(3) 1.0309 -0.2743 0.3856 0.1555 Uiso calc . 1.00 .
H(4) 0.9300 -0.2777 0.4188 0.1555 Uiso calc . 1.00 .
H(5) 0.7742 0.3669 0.6620 0.0525 Uiso calc . 1.00 .
H(6) 0.6647 0.4081 0.6621 0.0525 Uiso calc . 1.00 .
H(7) 0.6621 0.3368 0.7942 0.0504 Uiso calc . 1.00 .
H(8) 0.7521 0.3945 0.8520 0.0504 Uiso calc . 1.00 .
H(9) 0.8201 -0.2461 0.7474 0.0716 Uiso calc . 1.00 .
H(10) 0.9204 -0.2753 0.7107 0.0716 Uiso calc . 1.00 .
H(11) 1.0331 -0.2465 0.9116 0.0719 Uiso calc . 1.00 .
H(12) 0.9519 -0.3071 0.8808 0.0719 Uiso calc . 1.00 .
H(13) 0.6694 0.4067 1.1847 0.0756 Uiso calc . 1.00 .
H(14) 0.6026 0.3385 1.1542 0.0756 Uiso calc . 1.00 .
H(15) 0.7083 0.3775 1.3565 0.0862 Uiso calc . 1.00 .
H(16) 0.8122 0.3553 1.3240 0.0862 Uiso calc . 1.00 .
H(17) 0.5573 -0.3399 0.1750 0.0580 Uiso calc . 1.00 .
H(18) 0.6461 -0.2816 0.2280 0.0580 Uiso calc . 1.00 .
H(19) 0.6602 -0.3541 0.3583 0.0616 Uiso calc . 1.00 .
H(20) 0.5495 -0.3187 0.3656 0.0616 Uiso calc . 1.00 .
H(21) 0.4976 -0.3008 0.7152 0.0585 Uiso calc . 1.00 .
H(22) 0.5938 -0.3284 0.6709 0.0585 Uiso calc . 1.00 .
H(23) 0.7143 -0.2937 0.8688 0.0598 Uiso calc . 1.00 .
H(24) 0.6421 -0.3582 0.8441 0.0598 Uiso calc . 1.00 .
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 80 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 48 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 48 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F 0 8 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
I 0 4 -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br 0 2 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
C(2) S(1) C(5) 94.9(2) 1_555 1_555 1_555 yes
C(2) S(2) C(6) 94.4(2) 1_555 1_555 1_555 yes
C(1) S(3) C(3) 94.5(2) 1_555 1_555 1_555 yes
C(1) S(4) C(4) 94.9(2) 1_555 1_555 1_555 yes
C(5) S(5) C(9) 101.0(2) 1_555 1_555 1_555 yes
C(6) S(6) C(10) 100.6(2) 1_555 1_555 1_555 yes
C(3) S(7) C(7) 101.0(3) 1_555 1_555 1_555 yes
C(4) S(8) C(8) 102.1(3) 1_555 1_555 1_555 yes
C(11) S(9) C(13) 95.2(2) 1_555 1_555 1_555 yes
C(11) S(10) C(14) 94.9(2) 1_555 1_555 1_555 yes
C(12) S(11) C(15) 94.5(2) 1_555 1_555 1_555 yes
C(12) S(12) C(16) 95.3(2) 1_555 1_555 1_555 yes
C(13) S(13) C(17) 99.9(3) 1_555 1_555 1_555 yes
C(14) S(14) C(18) 102.2(2) 1_555 1_555 1_555 yes
C(15) S(15) C(19) 99.6(2) 1_555 1_555 1_555 yes
C(16) S(16) C(20) 101.8(3) 1_555 1_555 1_555 yes
C(21) S(17) C(22) 94.8(2) 1_555 1_555 1_555 yes
C(21) S(18) C(23) 95.0(2) 1_555 1_555 1_555 yes
C(22) S(19) C(24) 101.2(2) 1_555 1_555 1_555 yes
C(23) S(20) C(25) 101.5(2) 1_555 1_555 1_555 yes
C(26) S(21) C(27) 95.6(2) 1_555 1_555 1_555 yes
C(26) S(22) C(28) 94.6(2) 1_555 1_555 1_555 yes
C(27) S(23) C(29) 100.6(2) 1_555 1_555 1_555 yes
C(28) S(24) C(30) 101.4(2) 1_555 1_555 1_555 yes
S(3) C(1) S(4) 115.5(3) 1_555 1_555 1_555 yes
S(3) C(1) C(2) 122.5(4) 1_555 1_555 1_555 yes
S(4) C(1) C(2) 122.1(4) 1_555 1_555 1_555 yes
S(1) C(2) S(2) 115.1(2) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 123.1(3) 1_555 1_555 1_555 yes
S(2) C(2) C(1) 121.8(4) 1_555 1_555 1_555 yes
S(3) C(3) S(7) 113.0(3) 1_555 1_555 1_555 yes
S(3) C(3) C(4) 118.3(3) 1_555 1_555 1_555 yes
S(7) C(3) C(4) 128.7(4) 1_555 1_555 1_555 yes
S(4) C(4) S(8) 114.4(3) 1_555 1_555 1_555 yes
S(4) C(4) C(3) 116.8(4) 1_555 1_555 1_555 yes
S(8) C(4) C(3) 128.8(4) 1_555 1_555 1_555 yes
S(1) C(5) S(5) 115.2(3) 1_555 1_555 1_555 yes
S(1) C(5) C(6) 117.0(3) 1_555 1_555 1_555 yes
S(5) C(5) C(6) 127.8(3) 1_555 1_555 1_555 yes
S(2) C(6) S(6) 112.9(3) 1_555 1_555 1_555 yes
S(2) C(6) C(5) 117.6(3) 1_555 1_555 1_555 yes
S(6) C(6) C(5) 129.5(4) 1_555 1_555 1_555 yes
S(7) C(7) C(8) 127.3(5) 1_555 1_555 1_555 yes
S(7) C(7) H(1) 106.1(5) 1_555 1_555 1_555 no
S(7) C(7) H(2) 105.4(6) 1_555 1_555 1_555 no
C(8) C(7) H(1) 105.3(8) 1_555 1_555 1_555 no
C(8) C(7) H(2) 104.1(7) 1_555 1_555 1_555 no
H(1) C(7) H(2) 107.3(6) 1_555 1_555 1_555 no
S(8) C(8) C(7) 128.1(6) 1_555 1_555 1_555 yes
S(8) C(8) H(3) 104.8(6) 1_555 1_555 1_555 no
S(8) C(8) H(4) 105.3(6) 1_555 1_555 1_555 no
C(7) C(8) H(3) 105.5(7) 1_555 1_555 1_555 no
C(7) C(8) H(4) 104.7(8) 1_555 1_555 1_555 no
H(3) C(8) H(4) 107.1(7) 1_555 1_555 1_555 no
S(5) C(9) C(10) 113.7(4) 1_555 1_555 1_555 yes
S(5) C(9) H(5) 108.6(4) 1_555 1_555 1_555 no
S(5) C(9) H(6) 110.0(4) 1_555 1_555 1_555 no
C(10) C(9) H(5) 107.4(4) 1_555 1_555 1_555 no
C(10) C(9) H(6) 110.6(4) 1_555 1_555 1_555 no
H(5) C(9) H(6) 106.2(5) 1_555 1_555 1_555 no
S(6) C(10) C(9) 113.8(3) 1_555 1_555 1_555 yes
S(6) C(10) H(7) 109.2(4) 1_555 1_555 1_555 no
S(6) C(10) H(8) 109.9(4) 1_555 1_555 1_555 no
C(9) C(10) H(7) 106.9(4) 1_555 1_555 1_555 no
C(9) C(10) H(8) 109.7(5) 1_555 1_555 1_555 no
H(7) C(10) H(8) 107.1(5) 1_555 1_555 1_555 no
S(9) C(11) S(10) 114.9(3) 1_555 1_555 1_555 yes
S(9) C(11) C(12) 123.3(4) 1_555 1_555 1_555 yes
S(10) C(11) C(12) 121.9(4) 1_555 1_555 1_555 yes
S(11) C(12) S(12) 115.5(2) 1_555 1_555 1_555 yes
S(11) C(12) C(11) 121.2(4) 1_555 1_555 1_555 yes
S(12) C(12) C(11) 123.3(4) 1_555 1_555 1_555 yes
S(9) C(13) S(13) 114.6(3) 1_555 1_555 1_555 yes
S(9) C(13) C(14) 117.9(4) 1_555 1_555 1_555 yes
S(13) C(13) C(14) 127.5(4) 1_555 1_555 1_555 yes
S(10) C(14) S(14) 113.7(3) 1_555 1_555 1_555 yes
S(10) C(14) C(13) 116.8(3) 1_555 1_555 1_555 yes
S(14) C(14) C(13) 129.4(4) 1_555 1_555 1_555 yes
S(11) C(15) S(15) 114.7(3) 1_555 1_555 1_555 yes
S(11) C(15) C(16) 117.1(3) 1_555 1_555 1_555 yes
S(15) C(15) C(16) 128.2(4) 1_555 1_555 1_555 yes
S(12) C(16) S(16) 113.7(3) 1_555 1_555 1_555 yes
S(12) C(16) C(15) 117.0(3) 1_555 1_555 1_555 yes
S(16) C(16) C(15) 129.1(4) 1_555 1_555 1_555 yes
S(13) C(17) C(18) 115.3(4) 1_555 1_555 1_555 yes
S(13) C(17) H(9) 108.3(4) 1_555 1_555 1_555 no
S(13) C(17) H(10) 109.0(5) 1_555 1_555 1_555 no
C(18) C(17) H(9) 107.1(5) 1_555 1_555 1_555 no
C(18) C(17) H(10) 109.3(5) 1_555 1_555 1_555 no
H(9) C(17) H(10) 107.4(5) 1_555 1_555 1_555 no
S(14) C(18) C(17) 116.4(4) 1_555 1_555 1_555 yes
S(14) C(18) H(11) 107.8(4) 1_555 1_555 1_555 no
S(14) C(18) H(12) 108.6(4) 1_555 1_555 1_555 no
C(17) C(18) H(11) 107.2(5) 1_555 1_555 1_555 no
C(17) C(18) H(12) 109.4(5) 1_555 1_555 1_555 no
H(11) C(18) H(12) 107.0(5) 1_555 1_555 1_555 no
S(15) C(19) C(20) 115.9(4) 1_555 1_555 1_555 yes
S(15) C(19) H(13) 110.0(4) 1_555 1_555 1_555 no
S(15) C(19) H(14) 108.5(4) 1_555 1_555 1_555 no
C(20) C(19) H(13) 109.7(5) 1_555 1_555 1_555 no
C(20) C(19) H(14) 106.5(5) 1_555 1_555 1_555 no
H(13) C(19) H(14) 105.8(5) 1_555 1_555 1_555 no
S(16) C(20) C(19) 115.6(4) 1_555 1_555 1_555 yes
S(16) C(20) H(15) 109.7(5) 1_555 1_555 1_555 no
S(16) C(20) H(16) 108.4(5) 1_555 1_555 1_555 no
C(19) C(20) H(15) 109.5(6) 1_555 1_555 1_555 no
C(19) C(20) H(16) 105.6(5) 1_555 1_555 1_555 no
H(15) C(20) H(16) 107.7(5) 1_555 1_555 1_555 no
S(17) C(21) S(18) 115.3(2) 1_555 1_555 1_555 yes
S(17) C(21) C(21) 123.1(5) 1_555 1_555 2_656 yes
S(18) C(21) C(21) 121.5(5) 1_555 1_555 2_656 yes
S(17) C(22) S(19) 112.5(3) 1_555 1_555 1_555 yes
S(17) C(22) C(23) 117.9(3) 1_555 1_555 1_555 yes
S(19) C(22) C(23) 129.6(4) 1_555 1_555 1_555 yes
S(18) C(23) S(20) 115.7(2) 1_555 1_555 1_555 yes
S(18) C(23) C(22) 116.8(3) 1_555 1_555 1_555 yes
S(20) C(23) C(22) 127.5(3) 1_555 1_555 1_555 yes
S(19) C(24) C(25) 116.0(4) 1_555 1_555 1_555 yes
S(19) C(24) H(17) 109.9(4) 1_555 1_555 1_555 no
S(19) C(24) H(18) 108.3(4) 1_555 1_555 1_555 no
C(25) C(24) H(17) 109.4(5) 1_555 1_555 1_555 no
C(25) C(24) H(18) 105.5(5) 1_555 1_555 1_555 no
H(17) C(24) H(18) 107.4(5) 1_555 1_555 1_555 no
S(20) C(25) C(24) 114.9(4) 1_555 1_555 1_555 yes
S(20) C(25) H(19) 110.4(4) 1_555 1_555 1_555 no
S(20) C(25) H(20) 108.5(4) 1_555 1_555 1_555 no
C(24) C(25) H(19) 109.9(5) 1_555 1_555 1_555 no
C(24) C(25) H(20) 106.0(5) 1_555 1_555 1_555 no
H(19) C(25) H(20) 106.7(5) 1_555 1_555 1_555 no
S(21) C(26) S(22) 115.4(2) 1_555 1_555 1_555 yes
S(21) C(26) C(26) 123.6(5) 1_555 1_555 2_657 yes
S(22) C(26) C(26) 121.0(5) 1_555 1_555 2_657 yes
S(21) C(27) S(23) 114.1(3) 1_555 1_555 1_555 yes
S(21) C(27) C(28) 117.5(3) 1_555 1_555 1_555 yes
S(23) C(27) C(28) 128.4(4) 1_555 1_555 1_555 yes
S(22) C(28) S(24) 114.3(3) 1_555 1_555 1_555 yes
S(22) C(28) C(27) 116.8(3) 1_555 1_555 1_555 yes
S(24) C(28) C(27) 128.9(4) 1_555 1_555 1_555 yes
S(23) C(29) C(30) 115.1(4) 1_555 1_555 1_555 yes
S(23) C(29) H(21) 108.0(4) 1_555 1_555 1_555 no
S(23) C(29) H(22) 109.6(4) 1_555 1_555 1_555 no
C(30) C(29) H(21) 106.1(5) 1_555 1_555 1_555 no
C(30) C(29) H(22) 110.1(5) 1_555 1_555 1_555 no
H(21) C(29) H(22) 107.6(5) 1_555 1_555 1_555 no
S(24) C(30) C(29) 115.7(4) 1_555 1_555 1_555 yes
S(24) C(30) H(23) 108.8(4) 1_555 1_555 1_555 no
S(24) C(30) H(24) 110.2(4) 1_555 1_555 1_555 no
C(29) C(30) H(23) 105.9(5) 1_555 1_555 1_555 no
C(29) C(30) H(24) 108.9(4) 1_555 1_555 1_555 no
H(23) C(30) H(24) 106.9(5) 1_555 1_555 1_555 no
I(1) C(31) C(32) 172.8(4) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 173.4(5) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 123.0(4) 1_555 1_555 1_555 yes
C(32) C(33) C(35) 120.4(4) 1_555 1_555 1_555 yes
C(34) C(33) C(35) 116.6(4) 1_555 1_555 1_555 yes
F(1) C(34) C(33) 120.3(4) 1_555 1_555 1_555 yes
F(1) C(34) C(35) 118.0(4) 1_555 1_555 2_767 yes
C(33) C(34) C(35) 121.6(4) 1_555 1_555 2_767 yes
F(2) C(35) C(33) 118.4(4) 1_555 1_555 1_555 yes
F(2) C(35) C(34) 119.8(4) 1_555 1_555 2_767 yes
C(33) C(35) C(34) 121.7(4) 1_555 1_555 2_767 yes
I(2) C(36) C(37) 173.1(4) 1_555 1_555 1_555 yes
C(36) C(37) C(38) 174.7(5) 1_555 1_555 1_555 yes
C(37) C(38) C(39) 120.8(5) 1_555 1_555 1_555 yes
C(37) C(38) C(40) 123.0(5) 1_555 1_555 1_555 yes
C(39) C(38) C(40) 116.2(4) 1_555 1_555 1_555 yes
F(3) C(39) C(38) 119.5(4) 1_555 1_555 1_555 yes
F(3) C(39) C(40) 118.7(4) 1_555 1_555 2_564 yes
C(38) C(39) C(40) 121.8(4) 1_555 1_555 2_564 yes
F(4) C(40) C(38) 119.4(4) 1_555 1_555 1_555 yes
F(4) C(40) C(39) 118.6(4) 1_555 1_555 2_564 yes
C(38) C(40) C(39) 122.0(4) 1_555 1_555 2_564 yes
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(31) 2.015(5) 1_555 1_555 yes
I(2) C(36) 2.026(5) 1_555 1_555 yes
S(1) C(2) 1.741(5) 1_555 1_555 yes
S(1) C(5) 1.754(4) 1_555 1_555 yes
S(2) C(2) 1.748(4) 1_555 1_555 yes
S(2) C(6) 1.757(4) 1_555 1_555 yes
S(3) C(1) 1.736(5) 1_555 1_555 yes
S(3) C(3) 1.750(5) 1_555 1_555 yes
S(4) C(1) 1.740(5) 1_555 1_555 yes
S(4) C(4) 1.758(4) 1_555 1_555 yes
S(5) C(5) 1.749(4) 1_555 1_555 yes
S(5) C(9) 1.784(5) 1_555 1_555 yes
S(6) C(6) 1.762(4) 1_555 1_555 yes
S(6) C(10) 1.799(5) 1_555 1_555 yes
S(7) C(3) 1.760(4) 1_555 1_555 yes
S(7) C(7) 1.772(6) 1_555 1_555 yes
S(8) C(4) 1.745(5) 1_555 1_555 yes
S(8) C(8) 1.702(7) 1_555 1_555 yes
S(9) C(11) 1.745(5) 1_555 1_555 yes
S(9) C(13) 1.740(5) 1_555 1_555 yes
S(10) C(11) 1.751(5) 1_555 1_555 yes
S(10) C(14) 1.759(4) 1_555 1_555 yes
S(11) C(12) 1.750(5) 1_555 1_555 yes
S(11) C(15) 1.768(4) 1_555 1_555 yes
S(12) C(12) 1.732(5) 1_555 1_555 yes
S(12) C(16) 1.754(5) 1_555 1_555 yes
S(13) C(13) 1.752(5) 1_555 1_555 yes
S(13) C(17) 1.789(6) 1_555 1_555 yes
S(14) C(14) 1.748(5) 1_555 1_555 yes
S(14) C(18) 1.792(5) 1_555 1_555 yes
S(15) C(15) 1.755(5) 1_555 1_555 yes
S(15) C(19) 1.794(6) 1_555 1_555 yes
S(16) C(16) 1.732(5) 1_555 1_555 yes
S(16) C(20) 1.793(6) 1_555 1_555 yes
S(17) C(21) 1.730(4) 1_555 1_555 yes
S(17) C(22) 1.753(4) 1_555 1_555 yes
S(18) C(21) 1.749(5) 1_555 1_555 yes
S(18) C(23) 1.750(4) 1_555 1_555 yes
S(19) C(22) 1.764(4) 1_555 1_555 yes
S(19) C(24) 1.799(5) 1_555 1_555 yes
S(20) C(23) 1.750(4) 1_555 1_555 yes
S(20) C(25) 1.788(5) 1_555 1_555 yes
S(21) C(26) 1.728(5) 1_555 1_555 yes
S(21) C(27) 1.747(4) 1_555 1_555 yes
S(22) C(26) 1.755(5) 1_555 1_555 yes
S(22) C(28) 1.768(4) 1_555 1_555 yes
S(23) C(27) 1.740(4) 1_555 1_555 yes
S(23) C(29) 1.801(5) 1_555 1_555 yes
S(24) C(28) 1.753(5) 1_555 1_555 yes
S(24) C(30) 1.801(5) 1_555 1_555 yes
F(1) C(34) 1.341(5) 1_555 1_555 yes
F(2) C(35) 1.335(5) 1_555 1_555 yes
F(3) C(39) 1.337(5) 1_555 1_555 yes
F(4) C(40) 1.344(5) 1_555 1_555 yes
C(1) C(2) 1.365(6) 1_555 1_555 yes
C(3) C(4) 1.317(6) 1_555 1_555 yes
C(5) C(6) 1.333(6) 1_555 1_555 yes
C(7) C(8) 1.331(8) 1_555 1_555 yes
C(9) C(10) 1.517(7) 1_555 1_555 yes
C(11) C(12) 1.357(6) 1_555 1_555 yes
C(13) C(14) 1.336(6) 1_555 1_555 yes
C(15) C(16) 1.341(6) 1_555 1_555 yes
C(17) C(18) 1.473(7) 1_555 1_555 yes
C(19) C(20) 1.467(8) 1_555 1_555 yes
C(21) C(21) 1.375(8) 1_555 2_656 yes
C(22) C(23) 1.332(6) 1_555 1_555 yes
C(24) C(25) 1.491(7) 1_555 1_555 yes
C(26) C(26) 1.372(8) 1_555 2_657 yes
C(27) C(28) 1.340(6) 1_555 1_555 yes
C(29) C(30) 1.475(7) 1_555 1_555 yes
C(31) C(32) 1.204(6) 1_555 1_555 yes
C(32) C(33) 1.439(7) 1_555 1_555 yes
C(33) C(34) 1.374(6) 1_555 1_555 yes
C(33) C(35) 1.405(6) 1_555 1_555 yes
C(34) C(35) 1.370(6) 1_555 2_767 yes
C(36) C(37) 1.206(6) 1_555 1_555 yes
C(37) C(38) 1.412(6) 1_555 1_555 yes
C(38) C(39) 1.384(6) 1_555 1_555 yes
C(38) C(40) 1.390(6) 1_555 1_555 yes
C(39) C(40) 1.384(6) 1_555 2_564 yes
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
_geom_contact_publ_flag
I(1) Br(1) 3.1364(6) 1_555 1_555 ?
I(2) Br(1) 3.1407(6) 1_555 1_555 ?
Br(1) C(19) 3.575(5) 1_555 1_554 ?
S(4) S(13) 3.538(2) 1_555 1_555 ?
S(5) C(29) 3.491(5) 1_555 2_656 ?
S(5) S(16) 3.536(2) 1_555 1_554 ?
S(5) S(23) 3.573(2) 1_555 2_656 ?
S(6) S(14) 3.546(2) 1_555 2_757 ?
S(6) F(2) 3.556(3) 1_555 1_555 ?
S(7) S(24) 3.571(2) 1_555 1_554 ?
S(8) S(16) 3.514(2) 1_555 2_757 ?
S(11) S(19) 3.511(2) 1_555 2_656 ?
S(14) F(1) 3.332(3) 1_555 1_545 ?
S(15) F(3) 3.560(3) 1_555 2_666 ?
S(15) S(19) 3.599(2) 1_555 2_656 ?
S(18) S(23) 3.576(2) 1_555 1_555 ?
S(20) F(4) 3.368(3) 1_555 2_655 ?
F(1) C(30) 3.297(6) 1_555 1_565 ?
F(1) C(18) 3.486(7) 1_555 1_565 ?
F(2) C(37) 3.263(6) 1_555 1_656 ?
F(2) C(7) 3.386(7) 1_555 2_756 ?
F(2) C(36) 3.429(6) 1_555 1_656 ?
F(2) C(8) 3.475(7) 1_555 2_756 ?
F(2) C(9) 3.502(6) 1_555 1_555 ?
F(3) C(32) 3.341(6) 1_555 1_454 ?
F(3) C(18) 3.342(6) 1_555 1_464 ?
F(3) C(17) 3.360(6) 1_555 1_464 ?
F(3) C(31) 3.486(6) 1_555 1_454 ?
F(3) C(20) 3.537(7) 1_555 2_666 ?
F(4) C(25) 3.478(6) 1_555 2_655 ?
F(4) C(8) 3.52(1) 1_555 2_655 ?
F(4) C(17) 3.553(6) 1_555 2_655 ?
C(9) C(31) 3.499(7) 1_555 1_555 ?
