#------------------------------------------------------------------------------
#$Date: 2017-04-24 11:41:36 +0300 (Mon, 24 Apr 2017) $
#$Revision: 195719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/49/7204925.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_7204925
loop_
_publ_author_name
'Uruichi, Mikio'
'Yakushi, Kyuya'
'Yamashita, Yoshiro'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Optical properties and metal--insulator transitions in organic metals
 (BEDT-ATD)2X(solvent) (X = PF6, AsF6, BF4; solvent = THF, DHF, DO)
 [BEDT-ATD =
 4,11-bis(4',5'-ethylenedithio-1',3'-dithiol-2'-ylidene)-4,11-dihydroanthra[2,3-c][1,2,5]thiadiazole]
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2716
_journal_paper_doi               10.1039/b002904l
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C52 H36 B F4 N4 O S18'
_chemical_formula_weight         1396.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Tue Aug 23 15:08:07 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.78(1)
_cell_length_b                   7.826(1)
_cell_length_c                   13.346(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2838.2(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      300.0
_diffrn_measurement_device       'Rigaku RAXISII'
_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         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.162
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3954
_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    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1426.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         109013.20
_refine_diff_density_min         -119186.00
_refine_ls_extinction_coef       0.0105(9)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   194189.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     350
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.105
_refine_ls_shift/esd_max         20.4510
_refine_ls_shift/esd_mean        0.5200
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         7654360.0000
_reflns_number_observed          2354
_reflns_number_total             3954
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b002904l.txt
_cod_data_source_block           (BEDT-ATD)2BF4(THF),300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2838.3601
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C52 H36 B F4 N4 O S18 '
_cod_database_code               7204925
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2+y,   -z'
'   -x,   -y,   -z'
'1/2+x,1/2-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
S1 0.3841(2) 0.1769(7) 0.2247(4) 0.068(2) Uani d . 1.00 .
S2 0.2546(2) 0.3438(5) 0.3171(3) 0.057(1) Uani d . 1.00 .
S3 0.1664(2) 0.4170(5) 0.1654(3) 0.055(1) Uani d . 1.00 .
S4 0.2215(2) 0.4979(8) 0.4914(4) 0.087(2) Uani d . 1.00 .
S5 0.1120(2) 0.5795(6) 0.3073(4) 0.068(2) Uani d . 1.00 .
S6 0.4065(2) 0.3724(5) -0.0592(3) 0.055(1) Uani d . 1.00 .
S7 0.3234(2) 0.4443(5) -0.2249(4) 0.053(1) Uani d . 1.00 .
S8 0.4812(2) 0.5168(7) -0.1605(4) 0.075(2) Uani d . 1.00 .
S9 0.3802(2) 0.5983(6) -0.3641(4) 0.070(2) Uani d . 1.00 .
F1 0.5459 0.0494 0.5232 0.0729 Uani d . 0.50 .
F2 0.4920 0.0322 0.5965 0.0729 Uani d . 0.50 .
F3 0.4702 0.0738 0.4396 0.0729 Uani d . 0.50 .
F4 0.4975 -0.1631 0.4813 0.3694 Uani d . 0.50 .
O1 0.541(1) 0.034(4) 0.100(3) 0.10(1) Uani d . 0.50 .
N1 0.3279(5) 0.204(2) 0.234(1) 0.057(5) Uani d . 1.00 .
N2 0.3792(6) 0.217(2) 0.101(1) 0.066(5) Uani d . 1.00 .
C1 0.3017(6) 0.242(2) 0.140(1) 0.051(6) Uani d . 1.00 .
C2 0.2509(6) 0.281(2) 0.115(1) 0.042(5) Uani d . 1.00 .
C3 0.2258(5) 0.339(2) 0.187(1) 0.046(5) Uani d . 1.00 .
C4 0.2282(6) 0.269(2) 0.003(1) 0.041(5) Uani d . 1.00 .
C5 0.1787(6) 0.237(2) -0.030(1) 0.049(5) Uani d . 1.00 .
C6 0.1561(6) 0.216(2) -0.135(1) 0.050(5) Uani d . 1.00 .
C7 0.1059(7) 0.193(2) -0.168(1) 0.061(6) Uani d . 1.00 .
C8 0.0853(7) 0.177(3) -0.271(2) 0.081(7) Uani d . 1.00 .
C9 0.1145(8) 0.181(3) -0.342(2) 0.098(9) Uani d . 1.00 .
C10 0.1636(8) 0.201(3) -0.314(2) 0.081(7) Uani d . 1.00 .
C11 0.1869(6) 0.227(2) -0.210(1) 0.050(5) Uani d . 1.00 .
C12 0.2368(6) 0.253(2) -0.175(1) 0.053(6) Uani d . 1.00 .
C13 0.2597(6) 0.278(2) -0.072(1) 0.041(5) Uani d . 1.00 .
C14 0.3125(6) 0.300(2) -0.041(1) 0.048(5) Uani d . 1.00 .
C15 0.3440(6) 0.358(2) -0.102(1) 0.047(5) Uani d . 1.00 .
C16 0.3313(6) 0.252(2) 0.063(1) 0.040(5) Uani d . 1.00 .
C17 0.2081(7) 0.446(2) 0.359(1) 0.062(6) Uani d . 1.00 .
C18 0.1671(7) 0.494(2) 0.291(1) 0.060(6) Uani d . 1.00 .
C19 0.163(1) 0.557(5) 0.507(2) 0.17(1) Uani d . 1.00 .
C20 0.131(1) 0.639(4) 0.442(2) 0.15(1) Uani d . 1.00 .
C21 0.4190(6) 0.481(2) -0.166(1) 0.049(5) Uani d . 1.00 .
C22 0.3803(6) 0.508(2) -0.244(1) 0.052(5) Uani d . 1.00 .
C23 0.4774(9) 0.661(3) -0.271(2) 0.107(9) Uani d . 1.00 .
C24 0.4465(10) 0.580(3) -0.360(2) 0.11(1) Uani d . 1.00 .
C25 0.536(1) 0.078(4) 0.006(3) 0.13(1) Uani d . 1.00 .
C26 0.495(1) -0.018(4) 0.089(2) 0.12(1) Uani d . 1.00 .
B1 0.5000 0.0000 0.5000 0.3078 Uani d . 0.50 .
H1 0.1585 0.2274 0.0195 0.0575 Uiso calc . 1.00 .
H2 0.0845 0.1888 -0.1201 0.0709 Uiso calc . 1.00 .
H3 0.0492 0.1650 -0.2946 0.0954 Uiso calc . 1.00 .
H4 0.0999 0.1621 -0.4128 0.1211 Uiso calc . 1.00 .
H5 0.1823 0.1977 -0.3655 0.0944 Uiso calc . 1.00 .
H6 0.2570 0.2555 -0.2252 0.0595 Uiso calc . 1.00 .
H7 0.1464 0.4513 0.5173 0.1892 Uiso calc . 1.00 .
H8 0.1673 0.6207 0.5691 0.1892 Uiso calc . 1.00 .
H9 0.1419 0.7557 0.4420 0.1919 Uiso calc . 1.00 .
H10 0.1002 0.6423 0.4673 0.1919 Uiso calc . 1.00 .
H11 0.4635 0.7670 -0.2575 0.1221 Uiso calc . 1.00 .
H12 0.5098 0.6808 -0.2830 0.1221 Uiso calc . 1.00 .
H13 0.4561 0.4634 -0.3573 0.1295 Uiso calc . 1.00 .
H14 0.4547 0.6329 -0.4181 0.1295 Uiso calc . 1.00 .
H15 0.4960 -0.1094 0.1412 0.1471 Uiso calc . 1.00 .
H16 0.4764 0.0741 0.1143 0.1471 Uiso calc . 1.00 .
H17 0.5264 0.1983 0.0051 0.1386 Uiso calc . 1.00 .
H18 0.5684 0.0736 -0.0057 0.1386 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 0 104 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 72 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 2 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 8 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 36 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
B 0 2 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 8 0.017 0.010
;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
N(1) S(1) N(2) 99.9(8) 1_555 1_555 1_555 yes
C(3) S(2) C(17) 96.6(8) 1_555 1_555 1_555 yes
C(3) S(3) C(18) 98.1(9) 1_555 1_555 1_555 yes
C(17) S(4) C(19) 99(1) 1_555 1_555 1_555 yes
C(18) S(5) C(20) 98(1) 1_555 1_555 1_555 yes
C(15) S(6) C(21) 96.6(8) 1_555 1_555 1_555 yes
C(15) S(7) C(22) 96.9(8) 1_555 1_555 1_555 yes
C(21) S(8) C(23) 100.0(10) 1_555 1_555 1_555 yes
C(22) S(9) C(24) 97(1) 1_555 1_555 1_555 yes
F(3) F(1) F(4) 97.29(2) 3_656 1_555 3_656 yes
F(3) F(1) B(1) 55.704(6) 3_656 1_555 1_555 yes
F(4) F(1) B(1) 54.91(2) 3_656 1_555 1_555 yes
F(3) F(2) F(4) 84.649(8) 3_656 1_555 3_656 yes
F(3) F(2) B(1) 48.3481(8) 3_656 1_555 1_555 yes
F(4) F(2) B(1) 52.854(2) 3_656 1_555 1_555 yes
F(1) F(3) F(2) 92.00(1) 3_656 1_555 3_656 yes
F(1) F(3) F(4) 108.489(9) 3_656 1_555 3_656 yes
F(1) F(3) B(1) 66.25(2) 3_656 1_555 1_555 yes
F(2) F(3) F(4) 97.68(2) 3_656 1_555 3_656 yes
F(2) F(3) B(1) 60.50(1) 3_656 1_555 1_555 yes
F(4) F(3) B(1) 59.120(10) 3_656 1_555 1_555 yes
F(1) F(4) F(2) 80.80(1) 3_656 1_555 3_656 yes
F(1) F(4) F(3) 96.76(2) 3_656 1_555 3_656 yes
F(1) F(4) B(1) 55.39(1) 3_656 1_555 1_555 yes
F(2) F(4) F(3) 89.648(8) 3_656 1_555 3_656 yes
F(2) F(4) B(1) 57.4496(4) 3_656 1_555 1_555 yes
F(3) F(4) B(1) 51.184(5) 3_656 1_555 1_555 yes
C(25) O(1) C(26) 94(3) 1_555 1_555 1_555 yes
S(1) N(1) C(1) 107(1) 1_555 1_555 1_555 yes
S(1) N(2) C(16) 106.2(10) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 126(1) 1_555 1_555 1_555 yes
N(1) C(1) C(16) 113(1) 1_555 1_555 1_555 yes
C(2) C(1) C(16) 120(1) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 121(1) 1_555 1_555 1_555 yes
C(1) C(2) C(4) 114(1) 1_555 1_555 1_555 yes
C(3) C(2) C(4) 123(1) 1_555 1_555 1_555 yes
S(2) C(3) S(3) 112.4(8) 1_555 1_555 1_555 yes
S(2) C(3) C(2) 120(1) 1_555 1_555 1_555 yes
S(3) C(3) C(2) 127(1) 1_555 1_555 1_555 yes
C(2) C(4) C(5) 120(1) 1_555 1_555 1_555 yes
C(2) C(4) C(13) 119(1) 1_555 1_555 1_555 yes
C(5) C(4) C(13) 119(1) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 122(1) 1_555 1_555 1_555 yes
C(4) C(5) H(1) 119(1) 1_555 1_555 1_555 no
C(6) C(5) H(1) 117(1) 1_555 1_555 1_555 no
C(5) C(6) C(7) 122(1) 1_555 1_555 1_555 yes
C(5) C(6) C(11) 118(1) 1_555 1_555 1_555 yes
C(7) C(6) C(11) 119(1) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 120(1) 1_555 1_555 1_555 yes
C(6) C(7) H(2) 121(1) 1_555 1_555 1_555 no
C(8) C(7) H(2) 118(2) 1_555 1_555 1_555 no
C(7) C(8) C(9) 120(1) 1_555 1_555 1_555 yes
C(7) C(8) H(3) 120(1) 1_555 1_555 1_555 no
C(9) C(8) H(3) 119(2) 1_555 1_555 1_555 no
C(8) C(9) C(10) 121(2) 1_555 1_555 1_555 yes
C(8) C(9) H(4) 118(1) 1_555 1_555 1_555 no
C(10) C(9) H(4) 119(1) 1_555 1_555 1_555 no
C(9) C(10) C(11) 121(1) 1_555 1_555 1_555 yes
C(9) C(10) H(5) 118(2) 1_555 1_555 1_555 no
C(11) C(10) H(5) 120(2) 1_555 1_555 1_555 no
C(6) C(11) C(10) 116(1) 1_555 1_555 1_555 yes
C(6) C(11) C(12) 118(1) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 124(1) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 124(1) 1_555 1_555 1_555 yes
C(11) C(12) H(6) 117(1) 1_555 1_555 1_555 no
C(13) C(12) H(6) 117(1) 1_555 1_555 1_555 no
C(4) C(13) C(12) 116(1) 1_555 1_555 1_555 yes
C(4) C(13) C(14) 121(1) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 121(1) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 126(1) 1_555 1_555 1_555 yes
C(13) C(14) C(16) 112(1) 1_555 1_555 1_555 yes
C(15) C(14) C(16) 120(1) 1_555 1_555 1_555 yes
S(6) C(15) S(7) 113.6(8) 1_555 1_555 1_555 yes
S(6) C(15) C(14) 122(1) 1_555 1_555 1_555 yes
S(7) C(15) C(14) 123(1) 1_555 1_555 1_555 yes
N(2) C(16) C(1) 112(1) 1_555 1_555 1_555 yes
N(2) C(16) C(14) 123(1) 1_555 1_555 1_555 yes
C(1) C(16) C(14) 124(1) 1_555 1_555 1_555 yes
S(2) C(17) S(4) 114(1) 1_555 1_555 1_555 yes
S(2) C(17) C(18) 119(1) 1_555 1_555 1_555 yes
S(4) C(17) C(18) 125(1) 1_555 1_555 1_555 yes
S(3) C(18) S(5) 114(1) 1_555 1_555 1_555 yes
S(3) C(18) C(17) 112(1) 1_555 1_555 1_555 yes
S(5) C(18) C(17) 131(1) 1_555 1_555 1_555 yes
S(4) C(19) C(20) 125(2) 1_555 1_555 1_555 yes
S(4) C(19) H(7) 105(2) 1_555 1_555 1_555 no
S(4) C(19) H(8) 106(2) 1_555 1_555 1_555 no
C(20) C(19) H(7) 103(3) 1_555 1_555 1_555 no
C(20) C(19) H(8) 106(3) 1_555 1_555 1_555 no
H(7) C(19) H(8) 108(2) 1_555 1_555 1_555 no
S(5) C(20) C(19) 124(2) 1_555 1_555 1_555 yes
S(5) C(20) H(9) 105(2) 1_555 1_555 1_555 no
S(5) C(20) H(10) 105(2) 1_555 1_555 1_555 no
C(19) C(20) H(9) 106(4) 1_555 1_555 1_555 no
C(19) C(20) H(10) 107(2) 1_555 1_555 1_555 no
H(9) C(20) H(10) 106(2) 1_555 1_555 1_555 no
S(6) C(21) S(8) 114.0(10) 1_555 1_555 1_555 yes
S(6) C(21) C(22) 116(1) 1_555 1_555 1_555 yes
S(8) C(21) C(22) 129(1) 1_555 1_555 1_555 yes
S(7) C(22) S(9) 115(1) 1_555 1_555 1_555 yes
S(7) C(22) C(21) 116(1) 1_555 1_555 1_555 yes
S(9) C(22) C(21) 128(1) 1_555 1_555 1_555 yes
S(8) C(23) C(24) 108(1) 1_555 1_555 1_555 yes
S(8) C(23) H(11) 109(1) 1_555 1_555 1_555 no
S(8) C(23) H(12) 109(1) 1_555 1_555 1_555 no
C(24) C(23) H(11) 109(2) 1_555 1_555 1_555 no
C(24) C(23) H(12) 110(2) 1_555 1_555 1_555 no
H(11) C(23) H(12) 108(1) 1_555 1_555 1_555 no
S(9) C(24) C(23) 113(1) 1_555 1_555 1_555 yes
S(9) C(24) H(13) 110(1) 1_555 1_555 1_555 no
S(9) C(24) H(14) 110(2) 1_555 1_555 1_555 no
C(23) C(24) H(13) 105(2) 1_555 1_555 1_555 no
C(23) C(24) H(14) 106(2) 1_555 1_555 1_555 no
H(13) C(24) H(14) 109(2) 1_555 1_555 1_555 no
O(1) C(25) C(26) 133(3) 1_555 1_555 3_655 yes
O(1) C(25) H(17) 104(3) 1_555 1_555 1_555 no
O(1) C(25) H(18) 103(4) 1_555 1_555 1_555 no
C(26) C(25) H(17) 101(3) 3_655 1_555 1_555 no
C(26) C(25) H(18) 104(3) 3_655 1_555 1_555 no
H(17) C(25) H(18) 107(2) 1_555 1_555 1_555 no
O(1) C(26) C(25) 124(2) 1_555 1_555 3_655 yes
O(1) C(26) H(15) 104(3) 1_555 1_555 1_555 no
O(1) C(26) H(16) 107(2) 1_555 1_555 1_555 no
C(25) C(26) H(15) 107(2) 3_655 1_555 1_555 no
C(25) C(26) H(16) 106(3) 3_655 1_555 1_555 no
H(15) C(26) H(16) 103(2) 1_555 1_555 1_555 no
F(1) B(1) F(1) 180.0 1_555 1_555 3_656 yes
F(1) B(1) F(2) 93.68(1) 1_555 1_555 1_555 yes
F(1) B(1) F(2) 86.32(1) 1_555 1_555 3_656 yes
F(1) B(1) F(3) 121.95(2) 1_555 1_555 1_555 yes
F(1) B(1) F(3) 58.05(2) 1_555 1_555 3_656 yes
F(1) B(1) F(4) 110.304(7) 1_555 1_555 1_555 yes
F(1) B(1) F(4) 69.696(7) 1_555 1_555 3_656 yes
F(1) B(1) F(2) 86.32(1) 3_656 1_555 1_555 yes
F(1) B(1) F(2) 93.68(1) 3_656 1_555 3_656 yes
F(1) B(1) F(3) 58.05(2) 3_656 1_555 1_555 yes
F(1) B(1) F(3) 121.95(2) 3_656 1_555 3_656 yes
F(1) B(1) F(4) 69.696(7) 3_656 1_555 1_555 yes
F(1) B(1) F(4) 110.304(7) 3_656 1_555 3_656 yes
F(2) B(1) F(2) 180.0 1_555 1_555 3_656 yes
F(2) B(1) F(3) 108.85(1) 1_555 1_555 1_555 yes
F(2) B(1) F(3) 71.15(1) 1_555 1_555 3_656 yes
F(2) B(1) F(4) 110.304(1) 1_555 1_555 1_555 yes
F(2) B(1) F(4) 69.696(1) 1_555 1_555 3_656 yes
F(2) B(1) F(3) 71.15(1) 3_656 1_555 1_555 yes
F(2) B(1) F(3) 108.85(1) 3_656 1_555 3_656 yes
F(2) B(1) F(4) 69.696(1) 3_656 1_555 1_555 yes
F(2) B(1) F(4) 110.304(1) 3_656 1_555 3_656 yes
F(3) B(1) F(3) 180.0 1_555 1_555 3_656 yes
F(3) B(1) F(4) 110.304(5) 1_555 1_555 1_555 yes
F(3) B(1) F(4) 69.696(5) 1_555 1_555 3_656 yes
F(3) B(1) F(4) 69.696(5) 3_656 1_555 1_555 yes
F(3) B(1) F(4) 110.304(5) 3_656 1_555 3_656 yes
F(4) B(1) F(4) 180.0 1_555 1_555 3_656 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
S(1) N(1) 1.60(1) 1_555 1_555 yes
S(1) N(2) 1.66(1) 1_555 1_555 yes
S(2) C(3) 1.76(2) 1_555 1_555 yes
S(2) C(17) 1.71(2) 1_555 1_555 yes
S(3) C(3) 1.73(2) 1_555 1_555 yes
S(3) C(18) 1.78(2) 1_555 1_555 yes
S(4) C(17) 1.77(2) 1_555 1_555 yes
S(4) C(19) 1.75(3) 1_555 1_555 yes
S(5) C(18) 1.73(2) 1_555 1_555 yes
S(5) C(20) 1.82(3) 1_555 1_555 yes
S(6) C(15) 1.72(2) 1_555 1_555 yes
S(6) C(21) 1.76(1) 1_555 1_555 yes
S(7) C(15) 1.75(2) 1_555 1_555 yes
S(7) C(22) 1.73(2) 1_555 1_555 yes
S(8) C(21) 1.74(2) 1_555 1_555 yes
S(8) C(23) 1.84(2) 1_555 1_555 yes
S(9) C(22) 1.75(2) 1_555 1_555 yes
S(9) C(24) 1.84(2) 1_555 1_555 yes
F(1) F(3) 1.2121(1) 1_555 3_656 yes
F(1) F(4) 1.4900(4) 1_555 3_656 yes
F(1) B(1) 1.3076(5) 1_555 1_555 yes
F(2) F(3) 1.4948(4) 1_555 3_656 yes
F(2) F(4) 1.530 1_555 3_656 yes
F(2) B(1) 1.375 1_555 1_555 yes
F(3) F(4) 1.4206(2) 1_555 3_656 yes
F(3) B(1) 1.1802(2) 1_555 1_555 yes
F(4) B(1) 1.300 1_555 1_555 yes
O(1) C(25) 1.28(4) 1_555 1_555 yes
O(1) C(26) 1.33(4) 1_555 1_555 yes
N(1) C(1) 1.34(2) 1_555 1_555 yes
N(2) C(16) 1.35(2) 1_555 1_555 yes
C(1) C(2) 1.42(2) 1_555 1_555 yes
C(1) C(16) 1.44(2) 1_555 1_555 yes
C(2) C(3) 1.38(2) 1_555 1_555 yes
C(2) C(4) 1.50(2) 1_555 1_555 yes
C(4) C(5) 1.37(2) 1_555 1_555 yes
C(4) C(13) 1.46(2) 1_555 1_555 yes
C(5) C(6) 1.43(2) 1_555 1_555 yes
C(6) C(7) 1.38(2) 1_555 1_555 yes
C(6) C(11) 1.45(2) 1_555 1_555 yes
C(7) C(8) 1.39(3) 1_555 1_555 yes
C(8) C(9) 1.36(2) 1_555 1_555 yes
C(9) C(10) 1.34(3) 1_555 1_555 yes
C(10) C(11) 1.41(3) 1_555 1_555 yes
C(11) C(12) 1.38(2) 1_555 1_555 yes
C(12) C(13) 1.41(2) 1_555 1_555 yes
C(13) C(14) 1.45(2) 1_555 1_555 yes
C(14) C(15) 1.39(2) 1_555 1_555 yes
C(14) C(16) 1.43(2) 1_555 1_555 yes
C(17) C(18) 1.35(3) 1_555 1_555 yes
C(19) C(20) 1.29(4) 1_555 1_555 yes
C(21) C(22) 1.35(2) 1_555 1_555 yes
C(23) C(24) 1.46(3) 1_555 1_555 yes
C(25) C(26) 1.45(4) 1_555 3_655 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
S(1) F(3) 3.427(5) 1_555 1_555 ?
S(3) O(1) 3.44(4) 1_555 4_455 ?
S(3) C(14) 3.53(1) 1_555 2_555 ?
S(3) C(15) 3.55(1) 1_555 2_555 ?
S(5) O(1) 3.18(4) 1_555 4_455 ?
S(5) F(2) 3.417(4) 1_555 2_556 ?
S(5) C(22) 3.47(2) 1_555 2_555 ?
S(6) O(1) 3.59(3) 1_555 3_655 ?
S(7) C(3) 3.46(1) 1_555 2_555 ?
S(9) C(18) 3.58(2) 1_555 2_555 ?
F(1) C(9) 3.15(3) 1_555 4_556 ?
F(1) C(20) 3.16(3) 1_555 4_555 ?
F(1) C(19) 3.40(3) 1_555 4_555 ?
F(1) C(8) 3.47(2) 1_555 4_556 ?
F(2) C(20) 3.44(4) 1_555 2_546 ?
F(2) C(23) 3.47(2) 1_555 1_546 ?
F(3) C(20) 3.53(3) 1_555 2_546 ?
F(3) C(23) 3.59(2) 1_555 3_665 ?
F(4) C(24) 3.43(2) 1_555 1_546 ?
F(4) C(8) 3.47(2) 1_555 2_545 ?
F(4) C(9) 3.50(2) 1_555 2_545 ?
O(1) C(23) 3.42(4) 1_555 3_665 ?
N(1) C(19) 3.60(3) 1_555 2_546 ?
C(3) C(12) 3.42(2) 1_555 2_555 ?
C(5) C(14) 3.55(2) 1_555 2_545 ?
C(5) C(15) 3.57(2) 1_555 2_545 ?
