#------------------------------------------------------------------------------ #$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301806 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/91/2239115.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_2239115 loop_ _publ_author_name 'Wang, Lei' 'Shen, Yu-Xiang' 'Dong, Jian-Tong' 'Zhang, Man' 'Fang, Qi' _publ_section_title ; 1-Ethyl-5-iodoindoline-2,3-dione ; _journal_coeditor_code VM2202 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o67 _journal_paper_doi 10.1107/S1600536813033539 _journal_volume 70 _journal_year 2014 _chemical_formula_iupac 'C10 H8 I N O2' _chemical_formula_moiety 'C10 H8 I N O2' _chemical_formula_sum 'C10 H8 I N O2' _chemical_formula_weight 301.07 _chemical_name_systematic ; 1-Ethyl-5-iodoindoline-2,3-dione ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 71.1880(10) _cell_angle_beta 72.5990(10) _cell_angle_gamma 84.4340(10) _cell_formula_units_Z 4 _cell_length_a 9.9658(2) _cell_length_b 10.1453(2) _cell_length_c 11.3007(2) _cell_measurement_reflns_used 7943 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 28.73 _cell_measurement_theta_min 2.42 _cell_volume 1032.04(4) _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2006)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 295(2) _diffrn_detector_area_resol_mean 8.3 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0170 _diffrn_reflns_av_sigmaI/netI 0.0196 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 13515 _diffrn_reflns_theta_full 28.30 _diffrn_reflns_theta_max 28.30 _diffrn_reflns_theta_min 1.99 _exptl_absorpt_coefficient_mu 3.075 _exptl_absorpt_correction_T_max 0.7464 _exptl_absorpt_correction_T_min 0.4895 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2005)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.938 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plank _exptl_crystal_F_000 576 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.743 _refine_diff_density_min -0.438 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 279 _refine_ls_number_reflns 5091 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0291 _refine_ls_R_factor_gt 0.0232 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.5290P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.0656 _reflns_number_gt 4358 _reflns_number_total 5091 _reflns_threshold_expression I>2sigma(I) _iucr_refine_instructions_details ; TITL fq30 in P-1 CELL 0.71073 9.9658 10.1453 11.3007 71.188 72.599 84.434 ZERR 4.00 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O I UNIT 40 32 4 8 4 OMIT -2 56.6 OMIT 10 1 3 L.S. 100 ACTA BOND $H FMAP 2 PLAN 10 SIZE 0.271 0.208 0.101 HTAB C29 O2_$1 HTAB C27 O2_$1 HTAB C9 O4 EQIV $1 1+x, 1+y, -1+z CONF TEMP 22.000 WGHT 0.032300 0.529000 FVAR 0.09169 I1 5 -0.188160 0.385210 0.659889 11.00000 0.05293 0.05269 = 0.06295 -0.01363 -0.02024 0.00741 I2 5 1.215992 0.170828 0.320573 11.00000 0.04713 0.07268 = 0.07074 -0.02004 -0.01917 0.01030 O1 4 0.168544 -0.309818 0.985759 11.00000 0.06942 0.04121 = 0.05958 -0.00370 -0.01474 0.00134 O2 4 -0.121661 -0.201872 1.001527 11.00000 0.05407 0.04917 = 0.05635 -0.00337 -0.00068 -0.01624 O4 4 0.579092 0.146312 0.551946 11.00000 0.05199 0.07248 = 0.07785 0.02136 -0.00291 -0.01680 O3 4 0.419942 0.394673 0.446269 11.00000 0.03823 0.07333 = 0.07210 -0.00796 -0.00355 -0.00453 N1 3 0.223972 -0.092878 0.833631 11.00000 0.04240 0.03908 = 0.04486 -0.00790 -0.00581 -0.00138 C29 1 0.603943 0.596653 0.220605 11.00000 0.04512 0.04287 = 0.06775 -0.00559 -0.00620 0.00448 AFIX 23 H29A 2 0.679875 0.662171 0.195043 11.00000 -1.20000 H29B 2 0.519980 0.633671 0.269294 11.00000 -1.20000 AFIX 0 C5 1 -0.044366 0.228950 0.712209 11.00000 0.04578 0.04146 = 0.04494 -0.01125 -0.01129 0.00207 C6 1 0.099547 0.250892 0.656396 11.00000 0.04745 0.04075 = 0.04565 -0.00156 -0.00403 -0.00617 C7 1 0.197326 0.149478 0.690044 11.00000 0.04017 0.04479 = 0.04420 -0.00405 -0.00035 -0.00792 C8 1 0.146968 0.024990 0.782774 11.00000 0.04092 0.03894 = 0.03732 -0.00929 -0.00529 -0.00385 C9 1 0.376537 -0.100404 0.801886 11.00000 0.04070 0.05104 = 0.05567 -0.01517 -0.00434 0.00679 AFIX 23 H9A 2 0.416453 -0.055673 0.709179 11.00000 -1.20000 H9B 2 0.405414 -0.197292 0.821606 11.00000 -1.20000 AFIX 0 C10 1 0.432897 -0.031377 0.876558 11.00000 0.04574 0.09683 = 0.08585 -0.04339 -0.01782 0.00699 AFIX 137 H10A 2 0.398618 0.062544 0.862527 11.00000 -1.50000 H10B 2 0.533790 -0.030629 0.846983 11.00000 -1.50000 H10C 2 0.402282 -0.081957 0.967860 11.00000 -1.50000 AFIX 0 C1 1 0.135351 -0.196729 0.923937 11.00000 0.05274 0.03799 = 0.04168 -0.01150 -0.00801 -0.00381 C2 1 -0.016647 -0.139006 0.931645 11.00000 0.04845 0.03906 = 0.03996 -0.00972 -0.00413 -0.00897 C3 1 0.002055 0.002291 0.839155 11.00000 0.04114 0.03732 = 0.03935 -0.00976 -0.00453 -0.00699 C4 1 -0.094846 0.102636 0.804658 11.00000 0.03800 0.04543 = 0.04423 -0.01359 -0.00359 -0.00586 C25 1 1.024956 0.268234 0.305207 11.00000 0.04071 0.04710 = 0.04721 -0.01513 -0.00945 0.00101 C24 1 0.900678 0.205844 0.391430 11.00000 0.04985 0.04039 = 0.04756 -0.00268 -0.01040 -0.00340 C23 1 0.776475 0.277369 0.382900 11.00000 0.04138 0.04210 = 0.04029 -0.00582 -0.00523 -0.00759 C28 1 0.776417 0.408311 0.290754 11.00000 0.04010 0.03752 = 0.03885 -0.00938 -0.00590 -0.00393 N2 3 0.639703 0.463576 0.304301 11.00000 0.03782 0.04400 = 0.04805 -0.00666 -0.00450 -0.00306 C30 1 0.579195 0.583069 0.101698 11.00000 0.08744 0.10074 = 0.06058 -0.00971 -0.02429 0.02450 AFIX 137 H30A 2 0.662946 0.548924 0.051945 11.00000 -1.50000 H30B 2 0.555257 0.672434 0.049808 11.00000 -1.50000 H30C 2 0.503400 0.519076 0.126550 11.00000 -1.50000 AFIX 0 C22 1 0.630711 0.247269 0.461495 11.00000 0.04481 0.05349 = 0.04961 -0.00167 -0.00679 -0.01124 C21 1 0.545465 0.376429 0.405861 11.00000 0.04042 0.05576 = 0.05055 -0.01145 -0.00496 -0.00794 C27 1 0.900070 0.469592 0.203153 11.00000 0.04345 0.03924 = 0.04451 -0.00475 -0.00322 -0.00662 C26 1 1.024547 0.397507 0.212201 11.00000 0.03942 0.04567 = 0.04636 -0.01083 -0.00109 -0.00575 H4 2 -0.189137 0.088940 0.842773 11.00000 0.04568 H6 2 0.132310 0.339207 0.596273 11.00000 0.05462 H7 2 0.299446 0.165717 0.649608 11.00000 0.05031 H26 2 1.109855 0.439476 0.149088 11.00000 0.05508 H27 2 0.896520 0.556501 0.142300 11.00000 0.05243 H24 2 0.903080 0.124198 0.449485 11.00000 0.05539 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM fq30 in P-1 REM R1 = 0.0232 for 4358 Fo > 4sig(Fo) and 0.0291 for all 5091 data REM 279 parameters refined using 0 restraints END WGHT 0.0297 0.5089 REM Highest difference peak 0.743, deepest hole -0.438, 1-sigma level 0.063 Q1 1 -0.2108 0.3084 0.6829 11.00000 0.05 0.74 Q2 1 1.2360 0.2435 0.3465 11.00000 0.05 0.42 Q3 1 1.2373 0.1785 0.2488 11.00000 0.05 0.42 Q4 1 1.1625 0.0572 0.3574 11.00000 0.05 0.40 Q5 1 -0.2466 0.4032 0.6335 11.00000 0.05 0.38 Q6 1 1.2491 0.1046 0.3336 11.00000 0.05 0.36 Q7 1 1.1841 0.1590 0.3354 11.00000 0.05 0.36 Q8 1 -0.2090 0.3712 0.7318 11.00000 0.05 0.35 Q9 1 0.7798 0.3353 0.3257 11.00000 0.05 0.30 Q10 1 -0.0626 0.1621 0.7410 11.00000 0.05 0.26 ; _cod_data_source_file vm2202sup1.cif _cod_data_source_block I _cod_original_cell_volume 1032.04(3) _cod_database_code 2239115 _cod_database_fobs_code 2239115 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity I I1 -0.188160(18) 0.385210(17) 0.659889(17) 0.05692(6) Uani d . 1 1 I I2 1.215992(18) 0.17083(2) 0.320573(19) 0.06423(7) Uani d . 1 1 O O1 0.1685(2) -0.30982(18) 0.98576(18) 0.0606(5) Uani d . 1 1 O O2 -0.12166(19) -0.20187(18) 1.00153(18) 0.0587(4) Uani d . 1 1 O O4 0.5791(2) 0.1463(2) 0.5519(2) 0.0810(7) Uani d . 1 1 O O3 0.41994(19) 0.3947(2) 0.4463(2) 0.0673(5) Uani d . 1 1 N N1 0.22397(19) -0.09288(18) 0.83363(18) 0.0448(4) Uani d . 1 1 C C29 0.6039(3) 0.5967(3) 0.2206(3) 0.0574(6) Uani d . 1 1 H H29A 0.6799 0.6622 0.1950 0.069 Uiso calc R 1 1 H H29B 0.5200 0.6337 0.2693 0.069 Uiso calc R 1 1 C C5 -0.0444(2) 0.2289(2) 0.7122(2) 0.0451(5) Uani d . 1 1 C C6 0.0995(3) 0.2509(2) 0.6564(2) 0.0492(5) Uani d . 1 1 C C7 0.1973(2) 0.1495(2) 0.6900(2) 0.0476(5) Uani d . 1 1 C C8 0.1470(2) 0.0250(2) 0.7828(2) 0.0408(4) Uani d . 1 1 C C9 0.3765(2) -0.1004(3) 0.8019(3) 0.0521(5) Uani d . 1 1 H H9A 0.4165 -0.0557 0.7092 0.063 Uiso calc R 1 1 H H9B 0.4054 -0.1973 0.8216 0.063 Uiso calc R 1 1 C C10 0.4329(3) -0.0314(4) 0.8766(3) 0.0731(8) Uani d . 1 1 H H10A 0.3986 0.0625 0.8625 0.110 Uiso calc R 1 1 H H10B 0.5338 -0.0306 0.8470 0.110 Uiso calc R 1 1 H H10C 0.4023 -0.0820 0.9679 0.110 Uiso calc R 1 1 C C1 0.1354(3) -0.1967(2) 0.9239(2) 0.0453(5) Uani d . 1 1 C C2 -0.0166(2) -0.1390(2) 0.9316(2) 0.0444(5) Uani d . 1 1 C C3 0.0021(2) 0.0023(2) 0.8392(2) 0.0409(4) Uani d . 1 1 C C4 -0.0948(2) 0.1026(2) 0.8047(2) 0.0441(5) Uani d . 1 1 C C25 1.0250(2) 0.2682(2) 0.3052(2) 0.0456(5) Uani d . 1 1 C C24 0.9007(3) 0.2058(2) 0.3914(2) 0.0492(5) Uani d . 1 1 C C23 0.7765(2) 0.2774(2) 0.3829(2) 0.0439(5) Uani d . 1 1 C C28 0.7764(2) 0.4083(2) 0.2908(2) 0.0404(4) Uani d . 1 1 N N2 0.63970(19) 0.4636(2) 0.30430(19) 0.0467(4) Uani d . 1 1 C C30 0.5792(4) 0.5831(4) 0.1017(3) 0.0877(11) Uani d . 1 1 H H30A 0.6629 0.5489 0.0519 0.132 Uiso calc R 1 1 H H30B 0.5553 0.6724 0.0498 0.132 Uiso calc R 1 1 H H30C 0.5034 0.5191 0.1265 0.132 Uiso calc R 1 1 C C22 0.6307(3) 0.2473(3) 0.4615(2) 0.0536(6) Uani d . 1 1 C C21 0.5455(2) 0.3764(3) 0.4059(2) 0.0514(5) Uani d . 1 1 C C27 0.9001(2) 0.4696(2) 0.2032(2) 0.0461(5) Uani d . 1 1 C C26 1.0245(2) 0.3975(2) 0.2122(2) 0.0468(5) Uani d . 1 1 H H4 -0.189(3) 0.089(3) 0.843(2) 0.046(6) Uiso d . 1 1 H H6 0.132(3) 0.339(3) 0.596(3) 0.055(7) Uiso d . 1 1 H H7 0.299(3) 0.166(3) 0.650(3) 0.050(7) Uiso d . 1 1 H H26 1.110(3) 0.439(3) 0.149(3) 0.055(7) Uiso d . 1 1 H H27 0.897(3) 0.557(3) 0.142(3) 0.052(7) Uiso d . 1 1 H H24 0.903(3) 0.124(3) 0.449(3) 0.055(7) Uiso d . 1 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 0.05293(10) 0.05269(10) 0.06295(11) 0.00741(7) -0.02024(8) -0.01363(8) I2 0.04713(10) 0.07268(13) 0.07074(12) 0.01030(8) -0.01917(8) -0.02004(9) O1 0.0694(12) 0.0412(9) 0.0596(10) 0.0013(8) -0.0147(9) -0.0037(8) O2 0.0541(10) 0.0492(9) 0.0564(10) -0.0162(8) -0.0007(8) -0.0034(8) O4 0.0520(11) 0.0725(13) 0.0778(14) -0.0168(10) -0.0029(10) 0.0214(11) O3 0.0382(9) 0.0733(13) 0.0721(12) -0.0045(8) -0.0035(8) -0.0080(10) N1 0.0424(10) 0.0391(9) 0.0449(10) -0.0014(7) -0.0058(8) -0.0079(8) C29 0.0451(13) 0.0429(12) 0.0678(16) 0.0045(10) -0.0062(11) -0.0056(11) C5 0.0458(12) 0.0415(11) 0.0449(11) 0.0021(9) -0.0113(9) -0.0113(9) C6 0.0475(12) 0.0407(11) 0.0457(12) -0.0062(9) -0.0040(9) -0.0016(9) C7 0.0402(11) 0.0448(11) 0.0442(11) -0.0079(9) -0.0003(9) -0.0040(9) C8 0.0409(10) 0.0389(10) 0.0373(10) -0.0038(8) -0.0053(8) -0.0093(8) C9 0.0407(11) 0.0510(12) 0.0557(13) 0.0068(10) -0.0043(10) -0.0152(11) C10 0.0457(14) 0.097(2) 0.086(2) 0.0070(14) -0.0178(14) -0.0434(18) C1 0.0527(13) 0.0380(10) 0.0417(11) -0.0038(9) -0.0080(9) -0.0115(9) C2 0.0485(12) 0.0391(10) 0.0400(10) -0.0090(9) -0.0041(9) -0.0097(9) C3 0.0411(11) 0.0373(10) 0.0394(10) -0.0070(8) -0.0045(8) -0.0098(8) C4 0.0380(11) 0.0454(11) 0.0442(11) -0.0059(9) -0.0036(9) -0.0136(9) C25 0.0407(11) 0.0471(11) 0.0472(11) 0.0010(9) -0.0094(9) -0.0151(9) C24 0.0499(13) 0.0404(11) 0.0476(12) -0.0034(9) -0.0104(10) -0.0027(10) C23 0.0414(11) 0.0421(11) 0.0403(10) -0.0076(8) -0.0052(8) -0.0058(9) C28 0.0401(11) 0.0375(10) 0.0388(10) -0.0039(8) -0.0059(8) -0.0094(8) N2 0.0378(9) 0.0440(9) 0.0481(10) -0.0031(7) -0.0045(8) -0.0067(8) C30 0.087(2) 0.101(3) 0.0606(18) 0.025(2) -0.0243(16) -0.0097(18) C22 0.0448(12) 0.0535(13) 0.0496(13) -0.0112(10) -0.0068(10) -0.0017(10) C21 0.0404(12) 0.0558(13) 0.0505(12) -0.0079(10) -0.0050(9) -0.0115(11) C27 0.0435(12) 0.0392(11) 0.0445(11) -0.0066(9) -0.0032(9) -0.0047(9) C26 0.0394(11) 0.0457(11) 0.0464(11) -0.0057(9) -0.0011(9) -0.0108(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C8 110.78(18) C1 N1 C9 124.24(19) C8 N1 C9 124.86(18) N2 C29 C30 112.1(2) N2 C29 H29A 109.2 C30 C29 H29A 109.2 N2 C29 H29B 109.2 C30 C29 H29B 109.2 H29A C29 H29B 107.9 C4 C5 C6 120.3(2) C4 C5 I1 118.94(17) C6 C5 I1 120.75(16) C7 C6 C5 122.0(2) C7 C6 H6 118.8(17) C5 C6 H6 119.2(17) C8 C7 C6 117.6(2) C8 C7 H7 121.0(16) C6 C7 H7 121.5(16) C7 C8 C3 120.7(2) C7 C8 N1 128.4(2) C3 C8 N1 110.93(18) N1 C9 C10 112.0(2) N1 C9 H9A 109.2 C10 C9 H9A 109.2 N1 C9 H9B 109.2 C10 C9 H9B 109.2 H9A C9 H9B 107.9 C9 C10 H10A 109.5 C9 C10 H10B 109.5 H10A C10 H10B 109.5 C9 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 O1 C1 N1 126.9(2) O1 C1 C2 127.0(2) N1 C1 C2 106.10(18) O2 C2 C3 130.5(2) O2 C2 C1 124.6(2) C3 C2 C1 104.89(18) C4 C3 C8 121.64(19) C4 C3 C2 131.1(2) C8 C3 C2 107.30(19) C3 C4 C5 117.8(2) C3 C4 H4 121.8(16) C5 C4 H4 120.4(16) C24 C25 C26 121.0(2) C24 C25 I2 119.38(17) C26 C25 I2 119.59(17) C25 C24 C23 117.7(2) C25 C24 H24 119.6(18) C23 C24 H24 122.7(18) C24 C23 C28 121.3(2) C24 C23 C22 132.1(2) C28 C23 C22 106.5(2) C27 C28 C23 121.1(2) C27 C28 N2 127.6(2) C23 C28 N2 111.23(18) C21 N2 C28 110.83(18) C21 N2 C29 124.6(2) C28 N2 C29 124.59(18) C29 C30 H30A 109.5 C29 C30 H30B 109.5 H30A C30 H30B 109.5 C29 C30 H30C 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 O4 C22 C23 130.6(3) O4 C22 C21 124.0(2) C23 C22 C21 105.38(19) O3 C21 N2 127.6(2) O3 C21 C22 126.4(2) N2 C21 C22 105.98(19) C28 C27 C26 117.4(2) C28 C27 H27 119.1(17) C26 C27 H27 123.5(17) C27 C26 C25 121.5(2) C27 C26 H26 116.9(17) C25 C26 H26 121.6(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance I1 C5 2.092(2) I2 C25 2.086(2) O1 C1 1.209(3) O2 C2 1.198(3) O4 C22 1.213(3) O3 C21 1.215(3) N1 C1 1.371(3) N1 C8 1.411(3) N1 C9 1.454(3) C29 N2 1.459(3) C29 C30 1.486(5) C29 H29A 0.9700 C29 H29B 0.9700 C5 C4 1.391(3) C5 C6 1.391(3) C6 C7 1.388(3) C6 H6 0.95(3) C7 C8 1.378(3) C7 H7 0.99(3) C8 C3 1.401(3) C9 C10 1.503(4) C9 H9A 0.9700 C9 H9B 0.9700 C10 H10A 0.9600 C10 H10B 0.9600 C10 H10C 0.9600 C1 C2 1.558(3) C2 C3 1.467(3) C3 C4 1.378(3) C4 H4 0.91(3) C25 C24 1.384(3) C25 C26 1.392(3) C24 C23 1.386(3) C24 H24 0.88(3) C23 C28 1.399(3) C23 C22 1.460(3) C28 C27 1.381(3) C28 N2 1.406(3) N2 C21 1.358(3) C30 H30A 0.9600 C30 H30B 0.9600 C30 H30C 0.9600 C22 C21 1.551(4) C27 C26 1.391(3) C27 H27 0.93(3) C26 H26 0.96(3) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C29 H29A O2 1_664 0.97 2.57 3.399(3) 144 C27 H27 O2 1_664 0.93(3) 2.48(3) 3.407(3) 174(3) C9 H9A O4 . 0.97 2.56 3.366(3) 140 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C4 C5 C6 C7 -0.1(4) I1 C5 C6 C7 179.48(19) C5 C6 C7 C8 -0.7(4) C6 C7 C8 C3 0.7(4) C6 C7 C8 N1 -179.6(2) C1 N1 C8 C7 -179.6(2) C9 N1 C8 C7 4.4(4) C1 N1 C8 C3 0.1(3) C9 N1 C8 C3 -175.9(2) C1 N1 C9 C10 -95.9(3) C8 N1 C9 C10 79.5(3) C8 N1 C1 O1 -179.3(2) C9 N1 C1 O1 -3.2(4) C8 N1 C1 C2 0.2(2) C9 N1 C1 C2 176.3(2) O1 C1 C2 O2 -0.2(4) N1 C1 C2 O2 -179.7(2) O1 C1 C2 C3 179.0(2) N1 C1 C2 C3 -0.5(2) C7 C8 C3 C4 -0.1(3) N1 C8 C3 C4 -179.8(2) C7 C8 C3 C2 179.3(2) N1 C8 C3 C2 -0.4(2) O2 C2 C3 C4 -0.9(4) C1 C2 C3 C4 179.9(2) O2 C2 C3 C8 179.7(3) C1 C2 C3 C8 0.5(2) C8 C3 C4 C5 -0.6(3) C2 C3 C4 C5 -179.9(2) C6 C5 C4 C3 0.7(3) I1 C5 C4 C3 -178.87(16) C26 C25 C24 C23 -0.8(4) I2 C25 C24 C23 176.44(18) C25 C24 C23 C28 -0.2(4) C25 C24 C23 C22 -175.8(3) C24 C23 C28 C27 1.4(4) C22 C23 C28 C27 177.9(2) C24 C23 C28 N2 -177.2(2) C22 C23 C28 N2 -0.6(3) C27 C28 N2 C21 -176.6(2) C23 C28 N2 C21 1.9(3) C27 C28 N2 C29 3.4(4) C23 C28 N2 C29 -178.2(2) C30 C29 N2 C21 -93.7(3) C30 C29 N2 C28 86.3(3) C24 C23 C22 O4 -4.6(5) C28 C23 C22 O4 179.4(3) C24 C23 C22 C21 175.4(3) C28 C23 C22 C21 -0.7(3) C28 N2 C21 O3 177.6(3) C29 N2 C21 O3 -2.3(4) C28 N2 C21 C22 -2.2(3) C29 N2 C21 C22 177.9(2) O4 C22 C21 O3 1.9(5) C23 C22 C21 O3 -178.0(3) O4 C22 C21 N2 -178.3(3) C23 C22 C21 N2 1.7(3) C23 C28 C27 C26 -1.4(3) N2 C28 C27 C26 176.9(2) C28 C27 C26 C25 0.4(4) C24 C25 C26 C27 0.8(4) I2 C25 C26 C27 -176.51(19) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139086375