#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100231.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_7100231
loop_
_publ_author_name
'J. Rawson'
'Antonio Alberola'
'Caroline S. Clarke'
'Delia A. Haynes'
'Sofia I. Pascu'
_publ_section_title
;
Crystal structures and magnetic properties of a
sterically encumbered dithiadiazolyl radical, 2,4,6-(F3C)3C6H2CNSSN
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508371k
_journal_year                    2005
_chemical_formula_moiety         ' 4 (C10 H2 F9 N2 S2 '
_chemical_formula_sum            'C40 H8 F36 N8 S8'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.1251(8)
_cell_angle_beta                 94.1342(8)
_cell_angle_gamma                101.1281(15)
_cell_formula_units_Z            2
_cell_length_a                   8.2750(2)
_cell_length_b                   16.5911(4)
_cell_length_c                   20.2044(6)
_cell_volume                     2653.31(12)
_diffrn_ambient_temperature      180
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        ' C40 H8 F36 N8 S8 '
_cod_database_code               7100231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 1.0507(2) 0.07390(9) 0.30504(7) 0.0477 1.0000 Uani . . . . . .
S2 S 1.19588(18) 0.19136(9) 0.30573(7) 0.0446 1.0000 Uani . . . . . .
S3 S 1.2131(2) 0.07830(12) 0.49729(9) 0.0574 1.0000 Uani . . . . . .
S4 S 1.0760(2) 0.10024(12) 0.57928(8) 0.0590 1.0000 Uani . . . . . .
S5 S 0.69484(18) 0.62710(9) 0.78318(8) 0.0466 1.0000 Uani . . . . . .
S6 S 0.92488(18) 0.62724(9) 0.74761(8) 0.0456 1.0000 Uani . . . . . .
S7 S 1.01125(17) 0.10582(8) 0.82992(8) 0.0416 1.0000 Uani . . . . . .
S8 S 1.25004(17) 0.11233(8) 0.80145(7) 0.0394 1.0000 Uani . . . . . .
N1 N 0.9505(5) 0.0646(3) 0.2302(2) 0.0354 1.0000 Uani . . . . . .
N2 N 1.1114(5) 0.1974(2) 0.2313(2) 0.0342 1.0000 Uani . . . . . .
N3 N 1.1413(5) 0.1428(3) 0.4574(2) 0.0411 1.0000 Uani . . . . . .
N4 N 0.9863(6) 0.1676(3) 0.5498(2) 0.0407 1.0000 Uani . . . . . .
N5 N 0.6412(5) 0.5246(3) 0.7705(2) 0.0382 1.0000 Uani . . . . . .
N6 N 0.9022(6) 0.5253(3) 0.7326(3) 0.0428 1.0000 Uani . . . . . .
N7 N 1.0300(5) 0.2078(3) 0.8498(2) 0.0401 1.0000 Uani . . . . . .
N8 N 1.2976(5) 0.2151(3) 0.8181(2) 0.0372 1.0000 Uani . . . . . .
F1 F 1.2482(4) 0.1909(2) 0.09266(17) 0.0480 1.0000 Uani . . . . . .
F2 F 1.1868(4) 0.0654(2) 0.11071(17) 0.0492 1.0000 Uani . . . . . .
F3 F 1.1693(4) 0.0858(2) 0.00924(16) 0.0555 1.0000 Uani . . . . . .
F4 F 0.6872(10) 0.1639(7) -0.0890(4) 0.0657 0.5000 Uani D U . . . .
F5 F 0.5374(12) 0.0471(6) -0.0763(5) 0.0703 0.5000 Uani D U . . . .
F6 F 0.4754(10) 0.1620(6) -0.0381(4) 0.0545 0.5000 Uani D U . . . .
F40 F 0.6728(10) 0.1068(7) -0.1032(4) 0.0602 0.5000 Uani D U . . . .
F50 F 0.5395(13) 0.1905(6) -0.0505(5) 0.0677 0.5000 Uani D U . . . .
F60 F 0.4671(10) 0.0617(7) -0.0573(4) 0.0630 0.5000 Uani D U . . . .
F7 F 0.5184(4) 0.1872(2) 0.19575(17) 0.0591 1.0000 Uani . . . . . .
F8 F 0.7473(4) 0.1968(2) 0.25546(15) 0.0503 1.0000 Uani . . . . . .
F9 F 0.5871(5) 0.0762(2) 0.21669(18) 0.0621 1.0000 Uani . . . . . .
F10 F 0.6269(5) 0.1236(2) 0.49040(18) 0.0592 1.0000 Uani . . . . . .
F11 F 0.7625(4) 0.06603(19) 0.41508(19) 0.0548 1.0000 Uani . . . . . .
F12 F 0.5456(4) 0.1088(2) 0.3852(2) 0.0621 1.0000 Uani . . . . . .
F13 F 0.7012(7) 0.3833(3) 0.2994(2) 0.0888 1.0000 Uani . . . . . .
F14 F 0.5701(6) 0.4077(4) 0.3864(3) 0.1124 1.0000 Uani . . . . . .
F15 F 0.8010(7) 0.4833(3) 0.3811(3) 0.0999 1.0000 Uani . . . . . .
F16 F 1.3205(4) 0.3100(3) 0.44823(18) 0.0701 1.0000 Uani . . . . . .
F17 F 1.2695(6) 0.4305(2) 0.4892(2) 0.0814 1.0000 Uani . . . . . .
F18 F 1.2423(5) 0.3348(2) 0.54732(16) 0.0613 1.0000 Uani . . . . . .
F19 F 0.6295(5) 0.4520(2) 0.61244(18) 0.0610 1.0000 Uani . . . . . .
F20 F 0.6223(5) 0.3331(2) 0.54836(16) 0.0596 1.0000 Uani . . . . . .
F21 F 0.8555(5) 0.4136(2) 0.59054(18) 0.0606 1.0000 Uani . . . . . .
F22 F 0.7558(7) 0.0938(2) 0.6624(3) 0.0947 1.0000 Uani . . . . . .
F23 F 0.4974(7) 0.0896(3) 0.6455(3) 0.1150 1.0000 Uani . . . . . .
F24 F 0.6080(5) 0.0885(2) 0.7419(2) 0.0660 1.0000 Uani . . . . . .
F25 F 0.6015(4) 0.4174(2) 0.87749(17) 0.0532 1.0000 Uani . . . . . .
F26 F 0.8590(4) 0.4620(2) 0.87131(16) 0.0529 1.0000 Uani . . . . . .
F27 F 0.7795(6) 0.3457(2) 0.89938(17) 0.0671 1.0000 Uani . . . . . .
F28 F 1.3249(4) 0.3187(2) 0.71020(16) 0.0539 1.0000 Uani . . . . . .
F29 F 1.0699(4) 0.2727(2) 0.71648(16) 0.0513 1.0000 Uani . . . . . .
F30 F 1.1456(5) 0.3898(2) 0.68819(17) 0.0649 1.0000 Uani . . . . . .
F31 F 1.3601(9) 0.6476(2) 0.8554(3) 0.1302 1.0000 Uani . . . . . .
F32 F 1.1398(6) 0.6378(2) 0.8975(3) 0.0977 1.0000 Uani . . . . . .
F33 F 1.3548(8) 0.6489(3) 0.9592(3) 0.1165 1.0000 Uani . . . . . .
F34 F 1.0615(6) 0.3183(3) 0.9924(2) 0.0785 1.0000 Uani . . . . . .
F35 F 1.2895(6) 0.4002(2) 1.03937(17) 0.0776 1.0000 Uani . . . . . .
F36 F 1.2916(5) 0.2827(2) 0.97395(17) 0.0626 1.0000 Uani . . . . . .
C1 C 0.9930(6) 0.1317(3) 0.2029(2) 0.0291 1.0000 Uani . . . . . .
C2 C 0.8961(6) 0.1329(3) 0.1377(2) 0.0261 1.0000 Uani . . . . . .
C3 C 0.7304(6) 0.1412(3) 0.1376(2) 0.0300 1.0000 Uani . . . . . .
C4 C 0.6372(6) 0.1405(3) 0.0771(2) 0.0337 1.0000 Uani . . . . . .
C5 C 0.7061(6) 0.1309(3) 0.0167(2) 0.0293 1.0000 Uani . . . . . .
C6 C 0.8708(6) 0.1249(3) 0.0166(2) 0.0304 1.0000 Uani . . . . . .
C7 C 0.9648(6) 0.1252(3) 0.0765(2) 0.0278 1.0000 Uani . . . . . .
C8 C 1.1405(7) 0.1170(4) 0.0726(2) 0.0361 1.0000 Uani . . . . . .
C9 C 0.6031(7) 0.1256(4) -0.0480(3) 0.0501 1.0000 Uani D U . . . .
C10 C 0.6465(7) 0.1505(4) 0.2013(3) 0.0390 1.0000 Uani . . . . . .
C11 C 1.0302(6) 0.1801(3) 0.4904(2) 0.0351 1.0000 Uani . . . . . .
C12 C 0.9517(7) 0.2385(3) 0.4579(2) 0.0346 1.0000 Uani . . . . . .
C13 C 0.7844(6) 0.2132(3) 0.4300(2) 0.0322 1.0000 Uani . . . . . .
C14 C 0.7082(7) 0.2677(3) 0.4007(3) 0.0378 1.0000 Uani . . . . . .
C15 C 0.7983(7) 0.3470(3) 0.3992(3) 0.0412 1.0000 Uani . . . . . .
C16 C 0.9628(8) 0.3717(4) 0.4266(3) 0.0467 1.0000 Uani . . . . . .
C17 C 1.0387(7) 0.3175(3) 0.4549(2) 0.0386 1.0000 Uani . . . . . .
C18 C 0.6817(7) 0.1285(3) 0.4298(3) 0.0381 1.0000 Uani . . . . . .
C19 C 0.7117(9) 0.4031(4) 0.3665(4) 0.0596 1.0000 Uani . . . . . .
C20 C 1.2170(8) 0.3487(4) 0.4857(3) 0.0523 1.0000 Uani . . . . . .
C21 C 0.7570(6) 0.4859(3) 0.7458(2) 0.0317 1.0000 Uani . . . . . .
C22 C 0.7224(6) 0.3919(3) 0.7318(3) 0.0327 1.0000 Uani . . . . . .
C23 C 0.6984(6) 0.3454(3) 0.6649(2) 0.0311 1.0000 Uani . . . . . .
C24 C 0.6700(6) 0.2583(3) 0.6516(3) 0.0344 1.0000 Uani . . . . . .
C25 C 0.6623(6) 0.2162(3) 0.7045(3) 0.0328 1.0000 Uani . . . . . .
C26 C 0.6858(6) 0.2605(3) 0.7709(3) 0.0340 1.0000 Uani . . . . . .
C27 C 0.7161(6) 0.3478(3) 0.7851(2) 0.0302 1.0000 Uani . . . . . .
C28 C 0.7394(7) 0.3940(3) 0.8579(3) 0.0382 1.0000 Uani . . . . . .
C29 C 0.6295(8) 0.1226(4) 0.6884(3) 0.0470 1.0000 Uani . . . . . .
C30 C 0.7022(7) 0.3867(4) 0.6044(3) 0.0421 1.0000 Uani . . . . . .
C32 C 1.1744(6) 0.2501(3) 0.8405(2) 0.0305 1.0000 Uani . . . . . .
C33 C 1.2035(6) 0.3444(3) 0.8557(2) 0.0306 1.0000 Uani . . . . . .
C34 C 1.2108(6) 0.3881(3) 0.8032(2) 0.0323 1.0000 Uani . . . . . .
C35 C 1.2379(6) 0.4750(3) 0.8167(3) 0.0346 1.0000 Uani . . . . . .
C36 C 1.2582(6) 0.5192(3) 0.8836(3) 0.0356 1.0000 Uani . . . . . .
C37 C 1.2498(6) 0.4768(3) 0.9361(3) 0.0385 1.0000 Uani . . . . . .
C38 C 1.2237(6) 0.3899(3) 0.9224(3) 0.0345 1.0000 Uani . . . . . .
C39 C 1.2156(9) 0.3475(4) 0.9816(3) 0.0507 1.0000 Uani . . . . . .
C40 C 1.2810(7) 0.6118(4) 0.8984(3) 0.0472 1.0000 Uani . . . . . .
C41 C 1.1900(7) 0.3433(3) 0.7289(3) 0.0379 1.0000 Uani . . . . . .
H41 H 0.5190 0.1484 0.0780 0.0385 1.0000 Uiso . . . . . .
H61 H 0.9230 0.1192 -0.0276 0.0360 1.0000 Uiso . . . . . .
H141 H 0.5872 0.2500 0.3808 0.0522 1.0000 Uiso . . . . . .
H161 H 1.0278 0.4298 0.4252 0.0556 1.0000 Uiso . . . . . .
H241 H 0.6536 0.2254 0.6027 0.0406 1.0000 Uiso . . . . . .
H261 H 0.6815 0.2297 0.8098 0.0403 1.0000 Uiso . . . . . .
H351 H 1.2444 0.5065 0.7784 0.0404 1.0000 Uiso . . . . . .
H371 H 1.2650 0.5096 0.9847 0.0458 1.0000 Uiso . . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . S2 . 2.080(2) yes
S1 . N1 . 1.636(4) yes
S2 . N2 . 1.642(4) yes
S3 . S4 . 2.089(2) yes
S3 . N3 . 1.630(5) yes
S4 . N4 . 1.632(5) yes
S5 . S6 . 2.082(2) yes
S5 . N5 . 1.637(4) yes
S6 . N6 . 1.631(4) yes
S7 . S8 . 2.0863(19) yes
S7 . N7 . 1.635(5) yes
S8 . N8 . 1.637(4) yes
N1 . C1 . 1.335(6) yes
N2 . C1 . 1.320(6) yes
N3 . C11 . 1.349(7) yes
N4 . C11 . 1.322(6) yes
N5 . C21 . 1.327(6) yes
N6 . C21 . 1.324(7) yes
N7 . C32 . 1.310(6) yes
N8 . C32 . 1.332(6) yes
F1 . C8 . 1.340(6) yes
F2 . C8 . 1.345(6) yes
F3 . C8 . 1.342(6) yes
F4 . F40 . 0.916(10) yes
F4 . F50 . 1.583(14) yes
F4 . C9 . 1.300(10) yes
F5 . F40 . 1.549(14) yes
F5 . F60 . 0.771(10) yes
F5 . C9 . 1.309(11) yes
F6 . F50 . 0.733(11) yes
F6 . F60 . 1.622(14) yes
F6 . C9 . 1.323(10) yes
F40 . C9 . 1.305(9) yes
F50 . C9 . 1.294(11) yes
F60 . C9 . 1.364(11) yes
F7 . C10 . 1.329(6) yes
F8 . C10 . 1.335(6) yes
F9 . C10 . 1.339(7) yes
F10 . C18 . 1.347(6) yes
F11 . C18 . 1.336(6) yes
F12 . C18 . 1.337(6) yes
F13 . C19 . 1.324(8) yes
F14 . C19 . 1.277(8) yes
F15 . C19 . 1.357(8) yes
F16 . C20 . 1.356(8) yes
F17 . C20 . 1.329(7) yes
F18 . C20 . 1.319(7) yes
F19 . C30 . 1.326(7) yes
F20 . C30 . 1.336(7) yes
F21 . C30 . 1.329(7) yes
F22 . C29 . 1.330(7) yes
F23 . C29 . 1.302(7) yes
F24 . C29 . 1.321(7) yes
F25 . C28 . 1.337(6) yes
F26 . C28 . 1.319(6) yes
F27 . C28 . 1.332(6) yes
F28 . C41 . 1.316(6) yes
F29 . C41 . 1.350(6) yes
F30 . C41 . 1.311(6) yes
F31 . C40 . 1.291(7) yes
F32 . C40 . 1.320(7) yes
F33 . C40 . 1.311(8) yes
F34 . C39 . 1.323(8) yes
F35 . C39 . 1.341(7) yes
F36 . C39 . 1.337(7) yes
C1 . C2 . 1.498(7) yes
C2 . C3 . 1.403(7) yes
C2 . C7 . 1.392(7) yes
C3 . C4 . 1.394(7) yes
C3 . C10 . 1.502(7) yes
C4 . C5 . 1.377(7) yes
C4 . H41 . 1.013 no
C5 . C6 . 1.385(7) yes
C5 . C9 . 1.487(7) yes
C6 . C7 . 1.389(7) yes
C6 . H61 . 1.017 no
C7 . C8 . 1.492(7) yes
C11 . C12 . 1.491(7) yes
C12 . C13 . 1.408(7) yes
C12 . C17 . 1.383(7) yes
C13 . C14 . 1.391(7) yes
C13 . C18 . 1.496(7) yes
C14 . C15 . 1.389(8) yes
C14 . H141 . 1.017 no
C15 . C16 . 1.384(9) yes
C15 . C19 . 1.497(8) yes
C16 . C17 . 1.377(8) yes
C16 . H161 . 1.016 no
C17 . C20 . 1.510(8) yes
C21 . C22 . 1.498(7) yes
C22 . C23 . 1.401(7) yes
C22 . C27 . 1.412(7) yes
C23 . C24 . 1.388(7) yes
C23 . C30 . 1.512(7) yes
C24 . C25 . 1.383(7) yes
C24 . H241 . 1.018 no
C25 . C26 . 1.380(7) yes
C25 . C29 . 1.491(7) yes
C26 . C27 . 1.390(7) yes
C26 . H261 . 1.015 no
C27 . C28 . 1.502(7) yes
C32 . C33 . 1.502(7) yes
C33 . C34 . 1.394(7) yes
C33 . C38 . 1.393(7) yes
C34 . C35 . 1.385(7) yes
C34 . C41 . 1.521(7) yes
C35 . C36 . 1.389(7) yes
C35 . H351 . 1.015 no
C36 . C37 . 1.379(8) yes
C36 . C40 . 1.481(8) yes
C37 . C38 . 1.386(7) yes
C37 . H371 . 1.013 no
C38 . C39 . 1.500(8) yes
