#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$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 _[local]_cod_chemical_formula_sum_orig ' C40 H8 F36 N8 S8 ' _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_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_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0677(10) 0.0417(8) 0.0330(7) 0.0129(6) -0.0052(7) 0.0087(7) S2 0.0466(8) 0.0446(8) 0.0369(8) 0.0058(6) -0.0090(6) 0.0036(6) S3 0.0474(9) 0.0840(12) 0.0586(10) 0.0366(9) 0.0181(7) 0.0313(8) S4 0.0668(11) 0.0811(13) 0.0477(9) 0.0368(9) 0.0195(8) 0.0325(9) S5 0.0429(8) 0.0332(8) 0.0635(10) 0.0035(7) 0.0163(7) 0.0108(6) S6 0.0394(8) 0.0318(8) 0.0640(10) 0.0072(7) 0.0137(7) 0.0042(6) S7 0.0412(8) 0.0306(7) 0.0522(8) 0.0069(6) 0.0154(6) 0.0039(6) S8 0.0381(7) 0.0326(7) 0.0492(8) 0.0062(6) 0.0092(6) 0.0121(6) N1 0.048(3) 0.029(2) 0.031(2) 0.0091(18) 0.0038(19) 0.0091(19) N2 0.038(2) 0.027(2) 0.034(2) 0.0037(18) -0.0009(18) 0.0027(18) N3 0.035(2) 0.053(3) 0.039(3) 0.012(2) 0.010(2) 0.012(2) N4 0.045(3) 0.045(3) 0.037(3) 0.014(2) 0.009(2) 0.014(2) N5 0.036(2) 0.029(2) 0.048(3) 0.004(2) 0.013(2) 0.0048(19) N6 0.038(3) 0.026(2) 0.064(3) 0.006(2) 0.012(2) 0.0076(19) N7 0.038(3) 0.031(2) 0.052(3) 0.008(2) 0.017(2) 0.0054(19) N8 0.033(2) 0.032(2) 0.046(3) 0.004(2) 0.0095(19) 0.0097(19) F1 0.0284(16) 0.054(2) 0.061(2) 0.0133(16) 0.0063(14) 0.0061(14) F2 0.0381(17) 0.060(2) 0.060(2) 0.0206(17) 0.0094(15) 0.0252(15) F3 0.0409(19) 0.087(3) 0.0410(19) 0.0023(17) 0.0142(15) 0.0269(17) F4 0.057(4) 0.101(4) 0.042(3) 0.040(3) -0.006(3) 0.001(4) F5 0.072(4) 0.075(4) 0.055(4) 0.001(3) -0.024(4) 0.019(4) F6 0.040(3) 0.093(5) 0.040(3) 0.020(3) 0.005(3) 0.030(3) F40 0.045(3) 0.104(4) 0.033(3) 0.004(3) 0.004(2) 0.030(4) F50 0.074(5) 0.075(4) 0.056(4) 0.012(3) -0.017(4) 0.033(3) F60 0.047(4) 0.095(4) 0.040(3) 0.020(3) -0.003(3) -0.005(3) F7 0.046(2) 0.096(3) 0.0440(19) 0.0136(19) 0.0142(15) 0.0338(19) F8 0.0473(19) 0.066(2) 0.0326(17) -0.0072(15) 0.0054(14) 0.0173(16) F9 0.071(2) 0.062(2) 0.055(2) 0.0187(18) 0.0293(18) 0.0029(19) F10 0.062(2) 0.057(2) 0.057(2) 0.0180(17) 0.0229(17) -0.0033(17) F11 0.0463(19) 0.0358(18) 0.082(3) 0.0120(17) 0.0089(17) 0.0074(15) F12 0.053(2) 0.050(2) 0.073(3) 0.0113(18) -0.0191(19) -0.0006(16) F13 0.122(4) 0.107(4) 0.066(3) 0.040(3) 0.019(3) 0.069(3) F14 0.092(3) 0.136(4) 0.179(5) 0.117(4) 0.090(4) 0.083(3) F15 0.128(4) 0.067(3) 0.129(4) 0.053(3) 0.036(3) 0.039(3) F16 0.044(2) 0.100(3) 0.046(2) -0.006(2) 0.0098(17) -0.0134(19) F17 0.096(3) 0.050(2) 0.073(3) 0.008(2) -0.013(2) -0.031(2) F18 0.063(2) 0.082(3) 0.0312(18) 0.0109(17) 0.0032(15) -0.0038(19) F19 0.087(3) 0.057(2) 0.051(2) 0.0244(17) 0.0066(19) 0.031(2) F20 0.087(3) 0.059(2) 0.0303(18) 0.0078(16) -0.0037(17) 0.014(2) F21 0.058(2) 0.077(3) 0.051(2) 0.0318(19) 0.0183(17) 0.0032(18) F22 0.128(4) 0.045(2) 0.134(4) 0.029(2) 0.087(3) 0.038(2) F23 0.144(5) 0.037(2) 0.131(4) 0.007(2) -0.083(4) -0.013(2) F24 0.091(3) 0.045(2) 0.069(2) 0.0263(18) 0.029(2) 0.0097(19) F25 0.0425(19) 0.068(2) 0.0466(19) -0.0030(16) 0.0166(15) 0.0161(16) F26 0.0406(19) 0.062(2) 0.0435(19) -0.0038(16) 0.0003(14) -0.0031(16) F27 0.102(3) 0.070(3) 0.0333(19) 0.0096(17) 0.0000(19) 0.032(2) F28 0.0411(19) 0.072(2) 0.046(2) -0.0007(17) 0.0141(15) 0.0170(16) F29 0.0432(18) 0.059(2) 0.0393(18) -0.0030(15) 0.0016(14) -0.0050(16) F30 0.108(3) 0.058(2) 0.0376(19) 0.0147(17) 0.0048(19) 0.035(2) F31 0.214(6) 0.030(2) 0.162(5) 0.023(3) 0.140(5) 0.017(3) F32 0.084(3) 0.039(2) 0.167(5) -0.001(3) 0.014(3) 0.028(2) F33 0.192(6) 0.036(2) 0.093(4) -0.006(2) -0.055(4) 0.003(3) F34 0.081(3) 0.100(3) 0.072(3) 0.047(2) 0.038(2) 0.022(2) F35 0.143(4) 0.055(2) 0.0316(19) -0.0004(16) -0.007(2) 0.030(2) F36 0.105(3) 0.054(2) 0.0378(18) 0.0128(16) 0.0028(18) 0.037(2) C1 0.033(3) 0.029(3) 0.026(2) 0.001(2) 0.005(2) 0.012(2) C2 0.031(3) 0.018(2) 0.026(2) 0.0019(18) 0.0028(19) 0.0004(19) C3 0.033(3) 0.028(3) 0.031(3) 0.007(2) 0.009(2) 0.007(2) C4 0.025(2) 0.047(3) 0.030(3) 0.011(2) 0.002(2) 0.007(2) C5 0.032(3) 0.031(3) 0.026(2) 0.007(2) 0.004(2) 0.009(2) C6 0.036(3) 0.033(3) 0.021(2) 0.006(2) 0.004(2) 0.004(2) C7 0.029(3) 0.022(2) 0.034(3) 0.0061(19) 0.006(2) 0.0078(19) C8 0.038(3) 0.050(3) 0.024(3) 0.010(2) 0.007(2) 0.013(3) C9 0.044(2) 0.077(3) 0.035(2) 0.0195(19) -0.0009(17) 0.0206(19) C10 0.033(3) 0.051(4) 0.032(3) 0.004(3) 0.003(2) 0.012(3) C11 0.032(3) 0.043(3) 0.028(3) 0.012(2) 0.004(2) -0.001(2) C12 0.046(3) 0.042(3) 0.016(2) 0.006(2) 0.008(2) 0.011(2) C13 0.038(3) 0.031(3) 0.029(3) 0.006(2) 0.006(2) 0.010(2) C14 0.043(3) 0.044(3) 0.033(3) 0.013(2) 0.011(2) 0.018(2) C15 0.058(4) 0.039(3) 0.034(3) 0.010(2) 0.026(3) 0.018(3) C16 0.065(4) 0.043(3) 0.034(3) 0.008(2) 0.023(3) 0.009(3) C17 0.053(3) 0.036(3) 0.022(3) 0.001(2) 0.014(2) 0.000(2) C18 0.038(3) 0.041(3) 0.037(3) 0.011(2) 0.007(2) 0.009(2) C19 0.084(5) 0.044(4) 0.072(5) 0.036(3) 0.039(4) 0.031(3) C20 0.062(4) 0.049(4) 0.034(3) 0.005(3) 0.005(3) -0.012(3) C21 0.032(3) 0.039(3) 0.024(2) 0.005(2) 0.007(2) 0.010(2) C22 0.022(2) 0.034(3) 0.043(3) 0.005(2) 0.008(2) 0.010(2) C23 0.028(3) 0.033(3) 0.033(3) 0.008(2) 0.008(2) 0.008(2) C24 0.032(3) 0.039(3) 0.032(3) 0.005(2) 0.005(2) 0.010(2) C25 0.032(3) 0.029(3) 0.038(3) 0.009(2) 0.008(2) 0.004(2) C26 0.026(3) 0.040(3) 0.039(3) 0.011(2) 0.008(2) 0.009(2) C27 0.025(2) 0.033(3) 0.034(3) 0.008(2) 0.008(2) 0.006(2) C28 0.040(3) 0.044(3) 0.029(3) 0.001(2) 0.003(2) 0.010(3) C29 0.054(4) 0.038(3) 0.051(4) 0.013(3) 0.011(3) 0.009(3) C30 0.050(3) 0.044(3) 0.035(3) 0.013(3) 0.005(2) 0.012(3) C32 0.035(3) 0.032(3) 0.026(2) 0.010(2) 0.004(2) 0.006(2) C33 0.027(3) 0.035(3) 0.032(3) 0.010(2) 0.007(2) 0.008(2) C34 0.033(3) 0.032(3) 0.029(3) 0.002(2) 0.006(2) 0.005(2) C35 0.033(3) 0.035(3) 0.036(3) 0.008(2) 0.006(2) 0.006(2) C36 0.030(3) 0.028(3) 0.047(3) -0.001(2) 0.011(2) 0.007(2) C37 0.032(3) 0.042(3) 0.038(3) 0.002(2) 0.003(2) 0.008(2) C38 0.037(3) 0.036(3) 0.032(3) 0.007(2) 0.007(2) 0.011(2) C39 0.068(4) 0.047(4) 0.039(3) 0.007(3) 0.008(3) 0.018(3) C40 0.043(3) 0.045(4) 0.054(4) 0.010(3) 0.012(3) 0.008(3) C41 0.045(3) 0.037(3) 0.034(3) 0.008(2) 0.007(2) 0.012(3) 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