#------------------------------------------------------------------------------ #$Date: 2025-08-19 20:30:04 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301811 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000689.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_4000689 loop_ _publ_author_name 'Thierry Maris' 'Michael J. Henson' 'Stephen J. Heyes' 'Keith Prout' _publ_section_title ; Investigations of the Phase Transitions in Thiourea Inclusion Compounds with Cycloheptane, Cyclooctane, and Cyclooctanone ; _journal_name_full 'Chem. Mater.' _journal_page_first 2483 _journal_page_last 2492 _journal_paper_doi 10.1021/cm991173u _journal_volume 13 _journal_year 2001 _chemical_formula_sum 'C11 H28 N6 S3' _chemical_formula_weight 340.56 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 99-02-09 _audit_creation_method CRYSTALS_ver_12-03-99 _cell_angle_alpha 90 _cell_angle_beta 113.848(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.4160(6) _cell_length_b 30.9180(13) _cell_length_c 10.3710(5) _cell_measurement_reflns_used 12055 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 0 _cell_volume 3641.3(3) _computing_cell_refinement ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_data_collection ; DIP2000 software 'Xpress' (MAC Science, 1989) ; _computing_data_reduction ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _diffrn_ambient_temperature 150 _diffrn_measurement_device_type ; Enraf-nonius DIP2000 ; _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.05 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5397 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.39 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_type none _exptl_crystal_colour ' clear ' _exptl_crystal_density_diffrn 1.24 _exptl_crystal_description ' needle ' _exptl_crystal_F_000 1474.66 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.44 _refine_diff_density_min -0.33 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9775 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 361 _refine_ls_number_reflns 3703 _refine_ls_R_factor_gt 0.0432 _refine_ls_shift/su_max 0.023733 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 2.93 1.57 2.14 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0551 _reflns_limit_h_max 13 _reflns_limit_h_min -14 _reflns_limit_k_max 35 _reflns_limit_k_min 0 _reflns_limit_l_max 11 _reflns_limit_l_min 0 _reflns_number_gt 3703 _reflns_number_total 5397 _reflns_threshold_expression >3.00\s(I) _cod_data_source_file deposit.cif _cod_data_source_block TC8_150K _cod_original_cell_volume 3641.3 _cod_original_sg_symbol_H-M P21/c _cod_original_formula_sum ' C22 H56 N12 S6 ' _cod_database_code 4000689 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_site_label _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 S1 0.99991(6) 0.02389(2) 1.24877(7) 0.0180 1.0000 Uani C2 1.0053(2) 0.07904(9) 1.2664(3) 0.0190 1.0000 Uani N3 0.9098(2) 0.10131(8) 1.2513(3) 0.0256 1.0000 Uani N4 1.1063(2) 0.10032(8) 1.2973(3) 0.0289 1.0000 Uani S5 -0.12565(6) 0.29930(2) 0.86764(7) 0.0177 1.0000 Uani C6 -0.1791(3) 0.27114(9) 0.7112(3) 0.0185 1.0000 Uani N7 -0.1151(2) 0.26739(8) 0.6352(3) 0.0253 1.0000 Uani N8 -0.2849(2) 0.25301(8) 0.6642(3) 0.0258 1.0000 Uani S9 0.17729(6) 0.29506(2) 0.77289(7) 0.0186 1.0000 Uani C10 0.2345(2) 0.27483(8) 0.9415(3) 0.0164 1.0000 Uani N11 0.3437(2) 0.25901(8) 0.9977(2) 0.0228 1.0000 Uani N12 0.1708(2) 0.27517(8) 1.0179(2) 0.0244 1.0000 Uani S13 -0.47060(6) 0.27214(2) 0.82808(7) 0.0184 1.0000 Uani C14 -0.4811(2) 0.32699(9) 0.7979(3) 0.0181 1.0000 Uani N15 -0.5846(2) 0.34680(8) 0.7566(3) 0.0242 1.0000 Uani N16 -0.3861(2) 0.35004(8) 0.8139(3) 0.0222 1.0000 Uani S17 0.34963(6) 0.04846(2) 1.29469(7) 0.0174 1.0000 Uani C18 0.2959(2) 0.02205(8) 1.1349(3) 0.0159 1.0000 Uani N19 0.3602(2) 0.01919(8) 1.0597(3) 0.0237 1.0000 Uani N20 0.1889(2) 0.00486(8) 1.0847(3) 0.0236 1.0000 Uani S21 0.65314(6) 0.04846(2) 1.20739(7) 0.0179 1.0000 Uani C22 0.7063(2) 0.02202(8) 1.3666(3) 0.0170 1.0000 Uani N23 0.6412(2) 0.01891(9) 1.4414(3) 0.0259 1.0000 Uani N24 0.8134(2) 0.00489(8) 1.4177(3) 0.0241 1.0000 Uani C25 0.4989(3) 0.3438(1) 1.4389(3) 0.0277 1.0000 Uani C26 0.6169(3) 0.35877(11) 1.4419(3) 0.0300 1.0000 Uani C27 0.6186(3) 0.40540(11) 1.3894(3) 0.0357 1.0000 Uani C28 0.6026(3) 0.41103(12) 1.2354(3) 0.0352 1.0000 Uani C29 0.5185(3) 0.38108(12) 1.1255(3) 0.0344 1.0000 Uani C30 0.3882(3) 0.38615(12) 1.0908(4) 0.0400 1.0000 Uani C31 0.3484(3) 0.37843(12) 1.2085(4) 0.0367 1.0000 Uani C32 0.3968(3) 0.33715(11) 1.2965(4) 0.0314 1.0000 Uani C33 0.0182(3) 0.0960(1) 0.6546(3) 0.0306 1.0000 Uani C34 -0.1114(3) 0.1057(1) 0.6150(3) 0.0285 1.0000 Uani C35 -0.1423(3) 0.14623(12) 0.6776(3) 0.0344 1.0000 Uani C36 -0.1087(3) 0.14527(13) 0.8374(4) 0.0386 1.0000 Uani C37 0.0007(3) 0.16998(12) 0.9248(4) 0.0415 1.0000 Uani C38 0.1082(3) 0.16322(11) 0.8928(4) 0.0364 1.0000 Uani C39 0.1602(3) 0.11816(11) 0.9120(4) 0.0339 1.0000 Uani C40 0.0889(3) 0.0826(1) 0.8090(4) 0.0355 1.0000 Uani H31 0.9140 0.1335 1.2618 0.0243 1.0000 Uiso H32 0.8335 0.0860 1.2294 0.0243 1.0000 Uiso H41 1.1796 0.0841 1.3105 0.0267 1.0000 Uiso H42 1.1086 0.1325 1.3075 0.0267 1.0000 Uiso H71 -0.0353 0.2810 0.6689 0.0259 1.0000 Uiso H72 -0.1468 0.2510 0.5444 0.0259 1.0000 Uiso H81 -0.3341 0.2556 0.7199 0.0253 1.0000 Uiso H82 -0.3153 0.2367 0.5732 0.0253 1.0000 Uiso H111 0.3763 0.2473 1.0960 0.0220 1.0000 Uiso H112 0.3930 0.2589 0.9417 0.0220 1.0000 Uiso H121 0.2045 0.2634 1.1160 0.0233 1.0000 Uiso H122 0.0891 0.2873 0.9773 0.0233 1.0000 Uiso H151 -0.5901 0.3787 0.7392 0.0236 1.0000 Uiso H152 -0.6569 0.3298 0.7430 0.0236 1.0000 Uiso H161 -0.3930 0.3819 0.7962 0.0215 1.0000 Uiso H162 -0.3078 0.3355 0.8439 0.0215 1.0000 Uiso H191 0.4406 0.0324 1.0958 0.0239 1.0000 Uiso H192 0.3285 0.0038 0.9670 0.0239 1.0000 Uiso H201 0.1390 0.0072 1.1397 0.0227 1.0000 Uiso H202 0.1582 -0.0104 0.9918 0.0227 1.0000 Uiso H231 0.6728 0.0035 1.5340 0.0256 1.0000 Uiso H232 0.5608 0.0320 1.4050 0.0256 1.0000 Uiso H241 0.8437 -0.0105 1.5105 0.0235 1.0000 Uiso H242 0.8638 0.0073 1.3634 0.0235 1.0000 Uiso H251 0.4733 0.3658 1.4912 0.0274 1.0000 Uiso H252 0.5130 0.3155 1.4900 0.0274 1.0000 Uiso H261 0.6767 0.3568 1.5414 0.0281 1.0000 Uiso H262 0.6394 0.3388 1.3812 0.0281 1.0000 Uiso H271 0.6961 0.4185 1.4507 0.0341 1.0000 Uiso H272 0.5537 0.4217 1.4015 0.0341 1.0000 Uiso H281 0.5744 0.4413 1.2069 0.0354 1.0000 Uiso H282 0.6818 0.4072 1.2332 0.0354 1.0000 Uiso H291 0.5297 0.3857 1.0363 0.0337 1.0000 Uiso H292 0.5410 0.3508 1.1594 0.0337 1.0000 Uiso H301 0.3655 0.4164 1.0563 0.0361 1.0000 Uiso H302 0.3449 0.3653 1.0135 0.0361 1.0000 Uiso H311 0.3736 0.4038 1.2738 0.0338 1.0000 Uiso H312 0.2604 0.3765 1.1658 0.0338 1.0000 Uiso H321 0.3309 0.3233 1.3134 0.0303 1.0000 Uiso H322 0.4239 0.3172 1.2398 0.0303 1.0000 Uiso H331 0.0556 0.1225 0.6359 0.0294 1.0000 Uiso H332 0.0233 0.0719 0.5930 0.0294 1.0000 Uiso H341 -0.1458 0.0804 0.6449 0.0270 1.0000 Uiso H342 -0.1498 0.1086 0.5100 0.0270 1.0000 Uiso H351 -0.2293 0.1507 0.6295 0.0321 1.0000 Uiso H352 -0.1008 0.1713 0.6570 0.0321 1.0000 Uiso H361 -0.1757 0.1577 0.8553 0.0370 1.0000 Uiso H362 -0.0966 0.1144 0.8689 0.0370 1.0000 Uiso H371 0.0228 0.1618 1.0255 0.0403 1.0000 Uiso H372 -0.0194 0.2015 0.9121 0.0403 1.0000 Uiso H381 0.1711 0.1831 0.9556 0.0338 1.0000 Uiso H382 0.0861 0.1716 0.7922 0.0338 1.0000 Uiso H391 0.1733 0.1084 1.0092 0.0303 1.0000 Uiso H392 0.2377 0.1205 0.9042 0.0303 1.0000 Uiso H401 0.0319 0.0705 0.8455 0.0308 1.0000 Uiso H402 0.1454 0.0595 0.8094 0.0308 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 0.0170(4) 0.0150(4) 0.0215(4) -0.0023(3) 0.0073(3) -0.0010(3) C2 0.0228(16) 0.0187(15) 0.0156(14) -0.0012(11) 0.0078(13) -0.0023(12) N3 0.0206(14) 0.0191(12) 0.0361(15) -0.0027(11) 0.0106(12) 0.002(1) N4 0.0226(14) 0.0179(13) 0.0466(17) -0.0064(11) 0.0144(13) -0.003(1) S5 0.0176(4) 0.0201(4) 0.0158(4) -0.0025(3) 0.0071(3) -0.0007(3) C6 0.0185(15) 0.0201(14) 0.0164(14) 0.0042(11) 0.0066(13) 0.0034(12) N7 0.0260(15) 0.0307(14) 0.0215(13) -0.0063(11) 0.0118(12) -0.0049(11) N8 0.0207(14) 0.0303(14) 0.0258(14) -0.0093(11) 0.0088(12) -0.0061(11) S9 0.0179(4) 0.0226(4) 0.0144(4) 0.0028(3) 0.0057(3) 0.0022(3) C10 0.0175(15) 0.0151(13) 0.0164(14) -0.0006(11) 0.0068(12) -0.0020(11) N11 0.0210(13) 0.0276(14) 0.0183(12) 0.005(1) 0.0065(11) 0.0045(11) N12 0.0221(13) 0.0345(15) 0.0163(12) 0.005(1) 0.0073(11) 0.0029(11) S13 0.0174(4) 0.0170(4) 0.0202(4) 0.0012(3) 0.0071(3) 0.0002(3) C14 0.0219(16) 0.0216(15) 0.0113(13) -0.0013(11) 0.0073(12) -0.0016(12) N15 0.0201(13) 0.0208(13) 0.0314(15) 0.0042(11) 0.0101(12) 0.002(1) N16 0.0200(13) 0.0191(12) 0.0259(14) 0.001(1) 0.0075(11) -0.002(1) S17 0.0174(4) 0.0200(4) 0.0145(4) -0.0038(3) 0.0062(3) -0.0018(3) C18 0.0177(14) 0.0128(13) 0.0159(14) 0.002(1) 0.0056(12) 0.0055(11) N19 0.0244(14) 0.0285(14) 0.0196(13) -0.007(1) 0.0104(11) -0.0026(11) N20 0.0195(13) 0.0293(14) 0.0205(13) -0.008(1) 0.0065(11) -0.0053(11) S21 0.0180(4) 0.0213(4) 0.0145(4) 0.0016(3) 0.0066(3) 0.0018(3) C22 0.0169(14) 0.0141(13) 0.0184(14) -0.0030(11) 0.0054(12) -0.0015(11) N23 0.0235(14) 0.0345(14) 0.0206(13) 0.0077(11) 0.0099(12) 0.0039(11) N24 0.0212(13) 0.0296(14) 0.0208(13) 0.004(1) 0.0077(11) 0.0059(11) C25 0.0312(18) 0.0265(16) 0.0250(16) 0.0046(13) 0.0109(15) 0.0014(13) C26 0.0268(17) 0.0338(18) 0.0243(16) 0.0002(14) 0.0051(15) -0.0022(14) C27 0.044(2) 0.0348(19) 0.0258(17) -0.0041(14) 0.0113(17) -0.0166(16) C28 0.038(2) 0.043(2) 0.0267(18) 0.0013(15) 0.0157(17) -0.0102(16) C29 0.041(2) 0.041(2) 0.0228(17) -0.0023(14) 0.0143(16) -0.0036(16) C30 0.042(2) 0.045(2) 0.0246(18) 0.0056(15) 0.0049(17) 0.0008(17) C31 0.0254(18) 0.042(2) 0.036(2) 0.0148(16) 0.0047(16) 0.0044(15) C32 0.0326(19) 0.0273(17) 0.0313(17) 0.0043(13) 0.0096(15) -0.0057(14) C33 0.0345(19) 0.0277(17) 0.0266(17) -0.0043(13) 0.0092(15) 0.0010(14) C34 0.0287(18) 0.0314(17) 0.0216(16) -0.0018(13) 0.0065(14) 0.0013(14) C35 0.0334(19) 0.041(2) 0.0237(17) 0.0018(14) 0.0067(15) 0.0086(16) C36 0.035(2) 0.056(2) 0.0261(18) -0.0067(16) 0.0131(16) 0.0072(17) C37 0.044(2) 0.041(2) 0.037(2) -0.0126(16) 0.0128(18) 0.0044(17) C38 0.0354(19) 0.0309(18) 0.0348(19) -0.0084(14) 0.0059(16) -0.0074(15) C39 0.0248(18) 0.0311(18) 0.0357(19) -0.0055(14) 0.0019(16) -0.0007(14) C40 0.0347(19) 0.0238(17) 0.0357(19) -0.0039(14) 0.0014(16) 0.0054(14) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag S1 C2 N3 120.7(2) yes S1 C2 N4 120.5(2) yes N3 C2 N4 118.7(3) yes C2 N3 H31 120.0(2) no C2 N3 H32 120.0(2) no H31 N3 H32 120.0(2) no C2 N4 H41 120.0(2) no C2 N4 H42 120.0(3) no H41 N4 H42 120.0(2) no S5 C6 N7 120.5(2) yes S5 C6 N8 120.4(2) yes N7 C6 N8 119.0(3) yes C6 N7 H71 120.0(2) no C6 N7 H72 120.0(3) no H71 N7 H72 120.0(2) no C6 N8 H81 120.0(2) no C6 N8 H82 120.0(2) no H81 N8 H82 120.0(2) no S9 C10 N11 120.5(2) yes S9 C10 N12 120.3(2) yes N11 C10 N12 119.2(2) yes C10 N11 H111 120.0(2) no C10 N11 H112 120.0(2) no H111 N11 H112 120.0(2) no C10 N12 H121 120.0(3) no C10 N12 H122 120.0(2) no H121 N12 H122 120.0(2) no S13 C14 N15 120.4(2) yes S13 C14 N16 120.5(2) yes N15 C14 N16 119.1(3) yes C14 N15 H151 120.0(2) no C14 N15 H152 120.0(2) no H151 N15 H152 120.0(2) no C14 N16 H161 120.0(2) no C14 N16 H162 120.0(2) no H161 N16 H162 120.0(2) no S17 C18 N19 120.4(2) yes S17 C18 N20 120.3(2) yes N19 C18 N20 119.2(2) yes C18 N19 H191 120.0(2) no C18 N19 H192 120.0(3) no H191 N19 H192 120.0(2) no C18 N20 H201 120.0(2) no C18 N20 H202 120.0(2) no H201 N20 H202 120.0(2) no S21 C22 N23 120.5(2) yes S21 C22 N24 120.5(2) yes N23 C22 N24 119.0(3) yes C22 N23 H231 120.0(3) no C22 N23 H232 120.0(2) no H231 N23 H232 120.0(2) no C22 N24 H241 120.0(2) no C22 N24 H242 120.0(2) no H241 N24 H242 120.0(2) no C26 C25 C32 118.5(3) yes C26 C25 H251 107.2(3) no C32 C25 H251 107.2(3) no C26 C25 H252 107.2(3) no C32 C25 H252 107.2(3) no H251 C25 H252 109.5(3) no C25 C26 C27 115.3(3) yes C25 C26 H261 108.0(3) no C27 C26 H261 108.0(3) no C25 C26 H262 108.0(3) no C27 C26 H262 108.0(3) no H261 C26 H262 109.4(3) no C26 C27 C28 117.2(3) yes C26 C27 H271 107.5(3) no C28 C27 H271 107.6(3) no C26 C27 H272 107.5(3) no C28 C27 H272 107.5(3) no H271 C27 H272 109.4(3) no C27 C28 C29 118.2(3) yes C27 C28 H281 107.2(3) no C29 C28 H281 107.3(3) no C27 C28 H282 107.2(3) no C29 C28 H282 107.3(3) no H281 C28 H282 109.5(3) no C28 C29 C30 117.5(3) yes C28 C29 H291 107.4(3) no C30 C29 H291 107.5(3) no C28 C29 H292 107.4(3) no C30 C29 H292 107.5(3) no H291 C29 H292 109.5(3) no C29 C30 C31 117.3(3) yes C29 C30 H301 107.5(3) no C31 C30 H301 107.5(3) no C29 C30 H302 107.4(3) no C31 C30 H302 107.5(3) no H301 C30 H302 109.5(3) no C30 C31 C32 115.6(3) yes C30 C31 H311 107.9(3) no C32 C31 H311 107.9(3) no C30 C31 H312 107.9(3) no C32 C31 H312 107.9(3) no H311 C31 H312 109.4(4) no C25 C32 C31 115.8(3) yes C25 C32 H321 107.9(3) no C31 C32 H321 107.9(3) no C25 C32 H322 107.9(3) no C31 C32 H322 107.9(3) no H321 C32 H322 109.4(3) no C34 C33 C40 115.5(3) yes C34 C33 H331 107.9(3) no C40 C33 H331 107.9(3) no C34 C33 H332 107.9(3) no C40 C33 H332 107.9(3) no H331 C33 H332 109.5(3) no C33 C34 C35 117.8(3) yes C33 C34 H341 107.4(3) no C35 C34 H341 107.4(3) no C33 C34 H342 107.3(3) no C35 C34 H342 107.4(3) no H341 C34 H342 109.4(3) no C34 C35 C36 115.9(3) yes C34 C35 H351 107.9(3) no C36 C35 H351 107.9(3) no C34 C35 H352 107.8(3) no C36 C35 H352 107.8(3) no H351 C35 H352 109.5(3) no C35 C36 C37 115.2(3) yes C35 C36 H361 108.0(3) no C37 C36 H361 108.0(3) no C35 C36 H362 108.0(3) no C37 C36 H362 108.0(3) no H361 C36 H362 109.4(4) no C36 C37 C38 117.4(3) yes C36 C37 H371 107.4(3) no C38 C37 H371 107.5(3) no C36 C37 H372 107.4(3) no C38 C37 H372 107.5(3) no H371 C37 H372 109.4(3) no C37 C38 C39 117.7(3) yes C37 C38 H381 107.4(3) no C39 C38 H381 107.4(3) no C37 C38 H382 107.4(3) no C39 C38 H382 107.3(3) no H381 C38 H382 109.5(3) no C38 C39 C40 118.1(3) yes C38 C39 H391 107.2(3) no C40 C39 H391 107.3(3) no C38 C39 H392 107.3(3) no C40 C39 H392 107.3(3) no H391 C39 H392 109.4(3) no C33 C40 C39 117.1(3) yes C33 C40 H401 107.5(3) no C39 C40 H401 107.5(3) no C33 C40 H402 107.5(3) no C39 C40 H402 107.5(3) no H401 C40 H402 109.4(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 C2 1.713(3) yes C2 N3 1.324(4) yes C2 N4 1.335(4) yes N3 H31 1.000(2) no N3 H32 1.000(3) no N4 H41 1.000(3) no N4 H42 1.000(2) no S5 C6 1.721(3) yes C6 N7 1.330(4) yes C6 N8 1.326(4) yes N7 H71 1.000(3) no N7 H72 1.000(2) no N8 H81 1.000(2) no N8 H82 1.000(2) no S9 C10 1.717(3) yes C10 N11 1.333(4) yes C10 N12 1.326(4) yes N11 H111 1.000(2) no N11 H112 1.000(2) no N12 H121 1.000(2) no N12 H122 1.000(3) no S13 C14 1.720(3) yes C14 N15 1.328(4) yes C14 N16 1.329(4) yes N15 H151 1.000(2) no N15 H152 1.000(2) no N16 H161 1.000(2) no N16 H162 1.000(2) no S17 C18 1.721(3) yes C18 N19 1.326(4) yes C18 N20 1.326(4) yes N19 H191 1.000(2) no N19 H192 1.000(2) no N20 H201 1.000(2) no N20 H202 1.000(2) no S21 C22 1.717(3) yes C22 N23 1.331(4) yes C22 N24 1.326(4) yes N23 H231 1.000(2) no N23 H232 1.000(3) no N24 H241 1.000(2) no N24 H242 1.000(2) no C25 C26 1.525(5) yes C25 C32 1.522(5) yes C25 H251 1.000(3) no C25 H252 1.000(3) no C26 C27 1.544(5) yes C26 H261 1.000(3) no C26 H262 1.000(3) no C27 C28 1.538(4) yes C27 H271 1.000(3) no C27 H272 1.001(4) no C28 C29 1.512(5) yes C28 H281 1.000(4) no C28 H282 1.000(4) no C29 C30 1.517(5) yes C29 H291 1.000(3) no C29 H292 1.000(4) no C30 C31 1.509(5) yes C30 H301 1.000(4) no C30 H302 1.000(4) no C31 C32 1.543(5) yes C31 H311 1.000(4) no C31 H312 1.000(3) no C32 H321 1.000(3) no C32 H322 1.000(4) no C33 C34 1.522(5) yes C33 C40 1.539(5) yes C33 H331 1.000(3) no C33 H332 1.000(3) no C34 C35 1.529(5) yes C34 H341 1.000(3) no C34 H342 1.001(3) no C35 C36 1.537(4) yes C35 H351 1.000(3) no C35 H352 1.000(4) no C36 C37 1.502(5) yes C36 H361 1.000(3) no C36 H362 1.000(4) no C37 C38 1.514(5) yes C37 H371 1.000(4) no C37 H372 1.000(4) no C38 C39 1.515(5) yes C38 H381 1.000(3) no C38 H382 1.000(4) no C39 C40 1.539(4) yes C39 H391 1.001(4) no C39 H392 1.000(4) no C40 H401 1.000(4) no C40 H402 1.000(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 24592039 2 PubChem 139089107