#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013870.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_2013870 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o158 _journal_page_last o160 _publ_section_title ; An azasteroidal [17,16-c]pyrazole derivative: 2'-(p-fluorophenyl)-17a-aza-2'H-pyrazolo[4',3':16,17]-D-homo-androst-4-en-3-one ; loop_ _publ_author_name 'Thamotharan, S.' 'Parthasarathi, V.' 'Gupta, Ranju' 'Jindal, D. P.' 'Linden, Anthony' _chemical_formula_moiety 'C26 H30 F N3 O' _chemical_formula_sum 'C26 H30 F N3 O' _chemical_formula_iupac 'C26 H30 F N3 O' _chemical_formula_weight 419.53 _chemical_melting_point 499 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.5243(2) _cell_length_b 7.39830(10) _cell_length_c 21.8934(3) _cell_angle_alpha 90 _cell_angle_beta 102.1562(8) _cell_angle_gamma 90 _cell_volume 2141.47(5) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.301 _diffrn_ambient_temperature 160(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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol F26A 0.93563(11) 0.6916(2) 0.45681(6) 0.0608(4) Uani d . 1 . . F O3A 0.64070(11) 0.8096(2) -0.28067(6) 0.0440(4) Uani d . 1 . . O N17A 0.83048(12) 0.9618(2) 0.17080(7) 0.0274(3) Uani d . 1 . . N H171 0.8706(16) 0.889(3) 0.1948(9) 0.030(6) Uiso d . 1 . . H N20A 0.83126(12) 1.1636(2) 0.25918(7) 0.0319(4) Uani d . 1 . . N N21A 0.82075(13) 1.3467(2) 0.26969(8) 0.0359(4) Uani d . 1 . . N C1A 0.77864(14) 0.7205(3) -0.12396(8) 0.0287(4) Uani d . 1 . . C H11 0.8337 0.6385 -0.1038 0.034 Uiso calc R 1 . . H H12 0.7154 0.6781 -0.1127 0.034 Uiso calc R 1 . . H C2A 0.76691(15) 0.7073(3) -0.19464(8) 0.0349(4) Uani d . 1 . . C H21 0.8330 0.7312 -0.2057 0.042 Uiso calc R 1 . . H H22 0.7458 0.5831 -0.2084 0.042 Uiso calc R 1 . . H C3A 0.69016(14) 0.8396(3) -0.22810(8) 0.0335(4) Uani d . 1 . . C C4A 0.68109(14) 1.0100(3) -0.19577(8) 0.0328(4) Uani d . 1 . . C H41 0.6367 1.0996 -0.2173 0.039 Uiso calc R 1 . . H C5A 0.73176(14) 1.0472(3) -0.13751(8) 0.0287(4) Uani d . 1 . . C C6A 0.72597(16) 1.2325(3) -0.11010(9) 0.0345(4) Uani d . 1 . . C H61 0.6680 1.2982 -0.1357 0.041 Uiso calc R 1 . . H H62 0.7883 1.3001 -0.1124 0.041 Uiso calc R 1 . . H C7A 0.71387(15) 1.2292(3) -0.04201(8) 0.0328(4) Uani d . 1 . . C H71 0.7205 1.3537 -0.0251 0.039 Uiso calc R 1 . . H H72 0.6454 1.1849 -0.0405 0.039 Uiso calc R 1 . . H C8A 0.79300(13) 1.1077(3) -0.00106(8) 0.0260(4) Uani d . 1 . . C H81 0.8614 1.1563 -0.0026 0.031 Uiso calc R 1 . . H C9A 0.78460(13) 0.9162(2) -0.02945(8) 0.0250(4) Uani d . 1 . . C H91 0.7130 0.8772 -0.0322 0.030 Uiso calc R 1 . . H C10A 0.80224(13) 0.9129(3) -0.09776(8) 0.0266(4) Uani d . 1 . . C C11A 0.85062(14) 0.7776(3) 0.01259(8) 0.0294(4) Uani d . 1 . . C H111 0.8344 0.6548 -0.0046 0.035 Uiso calc R 1 . . H H112 0.9227 0.8019 0.0129 0.035 Uiso calc R 1 . . H C12A 0.83405(15) 0.7846(3) 0.07924(8) 0.0281(4) Uani d . 1 . . C H121 0.7634 0.7498 0.0794 0.034 Uiso calc R 1 . . H H122 0.8794 0.6963 0.1053 0.034 Uiso calc R 1 . . H C13A 0.85460(13) 0.9724(3) 0.10753(7) 0.0250(4) Uani d . 1 . . C C14A 0.78224(13) 1.1097(2) 0.06784(8) 0.0256(4) Uani d . 1 . . C H141 0.7117 1.0707 0.0684 0.031 Uiso calc R 1 . . H C15A 0.79608(14) 1.3017(3) 0.09601(8) 0.0293(4) Uani d . 1 . . C H151 0.8569 1.3585 0.0859 0.035 Uiso calc R 1 . . H H152 0.7367 1.3771 0.0778 0.035 Uiso calc R 1 . . H C16A 0.80736(14) 1.2917(3) 0.16569(9) 0.0292(4) Uani d . 1 . . C C17A 0.82387(14) 1.1301(3) 0.19689(8) 0.0283(4) Uani d . 1 . . C C18A 0.96644(13) 1.0250(3) 0.11412(9) 0.0311(4) Uani d . 1 . . C H181 0.9807 1.1343 0.1398 0.047 Uiso calc R 1 . . H H182 0.9803 1.0483 0.0727 0.047 Uiso calc R 1 . . H H183 1.0096 0.9260 0.1341 0.047 Uiso calc R 1 . . H C19A 0.91197(14) 0.9679(3) -0.10031(9) 0.0329(4) Uani d . 1 . . C H191 0.9208 0.9610 -0.1435 0.049 Uiso calc R 1 . . H H192 0.9597 0.8857 -0.0741 0.049 Uiso calc R 1 . . H H193 0.9247 1.0919 -0.0849 0.049 Uiso calc R 1 . . H C22A 0.80583(15) 1.4194(3) 0.21296(9) 0.0340(4) Uani d . 1 . . C H221 0.7952 1.5450 0.2052 0.041 Uiso calc R 1 . . H C23A 0.85678(14) 1.0425(3) 0.31009(8) 0.0301(4) Uani d . 1 . . C C24A 0.81643(15) 0.8700(3) 0.30567(9) 0.0346(4) Uani d . 1 . . C H241 0.7697 0.8342 0.2690 0.042 Uiso calc R 1 . . H C25A 0.84420(16) 0.7492(3) 0.35484(9) 0.0389(5) Uani d . 1 . . C H251 0.8191 0.6288 0.3518 0.047 Uiso calc R 1 . . H C26A 0.90889(16) 0.8090(4) 0.40784(9) 0.0410(5) Uani d . 1 . . C C27A 0.94871(15) 0.9799(4) 0.41414(9) 0.0416(5) Uani d . 1 . . C H271 0.9929 1.0162 0.4519 0.050 Uiso calc R 1 . . H C28A 0.92325(14) 1.0991(3) 0.36434(9) 0.0367(5) Uani d . 1 . . C H281 0.9508 1.2177 0.3672 0.044 Uiso calc R 1 . . H F26B 0.50302(12) 0.1489(3) 0.04360(6) 0.0726(5) Uani d . 1 . . F O3B 1.00431(10) 0.2061(2) 0.77531(6) 0.0409(3) Uani d . 1 . . O N17B 0.63298(12) 0.3303(2) 0.34312(7) 0.0275(3) Uani d . 1 . . N H172 0.6866(18) 0.297(4) 0.3336(10) 0.042(7) Uiso d . 1 . . H N20B 0.57358(12) 0.5524(2) 0.26091(7) 0.0292(3) Uani d . 1 . . N N21B 0.54452(12) 0.7309(2) 0.25586(7) 0.0339(4) Uani d . 1 . . N C1B 0.85595(15) 0.0665(3) 0.62605(8) 0.0350(4) Uani d . 1 . . C H13 0.8240 -0.0471 0.6078 0.042 Uiso calc R 1 . . H H14 0.9131 0.0933 0.6057 0.042 Uiso calc R 1 . . H C2B 0.89697(17) 0.0381(3) 0.69581(9) 0.0370(5) Uani d . 1 . . C H23 0.8420 -0.0070 0.7154 0.044 Uiso calc R 1 . . H H24 0.9510 -0.0545 0.7019 0.044 Uiso calc R 1 . . H C3B 0.93861(14) 0.2102(3) 0.72720(8) 0.0306(4) Uani d . 1 . . C C4B 0.89392(15) 0.3784(3) 0.70008(8) 0.0318(4) Uani d . 1 . . C H42 0.9193 0.4886 0.7195 0.038 Uiso calc R 1 . . H C5B 0.81865(14) 0.3871(3) 0.64901(8) 0.0277(4) Uani d . 1 . . C C6B 0.76515(16) 0.5618(3) 0.62932(8) 0.0355(4) Uani d . 1 . . C H63 0.8061 0.6624 0.6512 0.043 Uiso calc R 1 . . H H64 0.6996 0.5615 0.6426 0.043 Uiso calc R 1 . . H C7B 0.74563(15) 0.5966(3) 0.55868(8) 0.0303(4) Uani d . 1 . . C H73 0.7017 0.7042 0.5486 0.036 Uiso calc R 1 . . H H74 0.8107 0.6229 0.5466 0.036 Uiso calc R 1 . . H C8B 0.69525(13) 0.4355(2) 0.52090(7) 0.0247(4) Uani d . 1 . . C H82 0.6276 0.4160 0.5314 0.030 Uiso calc R 1 . . H C9B 0.76004(13) 0.2645(2) 0.54019(8) 0.0245(3) Uani d . 1 . . C H92 0.8281 0.2905 0.5312 0.029 Uiso calc R 1 . . H C10B 0.77796(13) 0.2208(3) 0.61146(8) 0.0269(4) Uani d . 1 . . C C11B 0.71825(15) 0.1016(3) 0.49992(8) 0.0305(4) Uani d . 1 . . C H113 0.7649 -0.0021 0.5109 0.037 Uiso calc R 1 . . H H114 0.6519 0.0670 0.5087 0.037 Uiso calc R 1 . . H C12B 0.70572(15) 0.1435(3) 0.43066(8) 0.0308(4) Uani d . 1 . . C H123 0.7728 0.1704 0.4215 0.037 Uiso calc R 1 . . H H124 0.6783 0.0356 0.4061 0.037 Uiso calc R 1 . . H C13B 0.63550(13) 0.3030(2) 0.41053(7) 0.0250(4) Uani d . 1 . . C C14B 0.67903(13) 0.4701(2) 0.44983(7) 0.0240(3) Uani d . 1 . . C H142 0.7473 0.4938 0.4407 0.029 Uiso calc R 1 . . H C15B 0.61383(15) 0.6396(3) 0.42849(8) 0.0307(4) Uani d . 1 . . C H153 0.5510 0.6345 0.4449 0.037 Uiso calc R 1 . . H H154 0.6516 0.7497 0.4452 0.037 Uiso calc R 1 . . H C16B 0.58786(14) 0.6472(3) 0.35839(8) 0.0292(4) Uani d . 1 . . C C17B 0.60014(13) 0.5018(3) 0.32233(8) 0.0273(4) Uani d . 1 . . C C18B 0.52654(13) 0.2605(3) 0.41605(8) 0.0315(4) Uani d . 1 . . C H184 0.4808 0.3531 0.3938 0.047 Uiso calc R 1 . . H H185 0.5225 0.2597 0.4602 0.047 Uiso calc R 1 . . H H186 0.5068 0.1418 0.3976 0.047 Uiso calc R 1 . . H C19B 0.67893(15) 0.1657(4) 0.63078(9) 0.0405(5) Uani d . 1 . . C H194 0.6913 0.1520 0.6763 0.061 Uiso calc R 1 . . H H195 0.6549 0.0507 0.6108 0.061 Uiso calc R 1 . . H H196 0.6276 0.2593 0.6175 0.061 Uiso calc R 1 . . H C22B 0.55308(14) 0.7854(3) 0.31462(8) 0.0329(4) Uani d . 1 . . C H222 0.5375 0.9043 0.3259 0.039 Uiso calc R 1 . . H C23B 0.56032(14) 0.4450(3) 0.20570(8) 0.0317(4) Uani d . 1 . . C C24B 0.54753(15) 0.2598(3) 0.20783(9) 0.0367(5) Uani d . 1 . . C H242 0.5513 0.2016 0.2469 0.044 Uiso calc R 1 . . H C25B 0.52929(16) 0.1581(4) 0.15320(9) 0.0447(5) Uani d . 1 . . C H252 0.5213 0.0307 0.1543 0.054 Uiso calc R 1 . . H C26B 0.52323(17) 0.2470(4) 0.09777(9) 0.0479(6) Uani d . 1 . . C C27B 0.53627(17) 0.4288(4) 0.09393(9) 0.0493(6) Uani d . 1 . . C H272 0.5321 0.4852 0.0545 0.059 Uiso calc R 1 . . H C28B 0.55582(16) 0.5311(4) 0.14874(9) 0.0418(5) Uani d . 1 . . C H282 0.5659 0.6580 0.1471 0.050 Uiso calc R 1 . . H 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 F26A 0.0646(9) 0.0798(11) 0.0369(7) 0.0098(8) 0.0083(6) 0.0217(7) O3A 0.0476(8) 0.0563(10) 0.0251(7) 0.0006(8) 0.0005(6) -0.0034(7) N17A 0.0356(8) 0.0235(8) 0.0233(7) 0.0009(7) 0.0064(6) 0.0011(6) N20A 0.0389(9) 0.0310(9) 0.0265(7) 0.0008(7) 0.0081(6) -0.0062(7) N21A 0.0387(9) 0.0323(9) 0.0367(9) -0.0016(7) 0.0082(7) -0.0103(8) C1A 0.0357(9) 0.0252(9) 0.0246(8) 0.0010(8) 0.0051(7) -0.0001(7) C2A 0.0426(11) 0.0352(11) 0.0258(8) 0.0024(9) 0.0051(7) -0.0045(8) C3A 0.0350(10) 0.0410(11) 0.0242(9) -0.0044(9) 0.0057(7) 0.0019(8) C4A 0.0336(9) 0.0375(11) 0.0267(9) 0.0042(8) 0.0050(7) 0.0058(8) C5A 0.0301(9) 0.0288(10) 0.0280(9) 0.0016(8) 0.0079(7) 0.0057(8) C6A 0.0442(11) 0.0265(10) 0.0309(9) 0.0047(8) 0.0038(8) 0.0053(8) C7A 0.0386(10) 0.0290(10) 0.0294(9) 0.0068(8) 0.0039(7) 0.0004(8) C8A 0.0280(8) 0.0244(9) 0.0251(8) 0.0015(7) 0.0044(6) 0.0012(7) C9A 0.0278(8) 0.0231(9) 0.0237(8) -0.0005(7) 0.0044(6) 0.0004(7) C10A 0.0287(9) 0.0259(9) 0.0247(8) 0.0007(7) 0.0043(7) 0.0014(7) C11A 0.0397(10) 0.0230(9) 0.0245(8) 0.0045(8) 0.0044(7) -0.0006(7) C12A 0.0378(9) 0.0228(9) 0.0233(8) 0.0009(8) 0.0055(7) 0.0015(7) C13A 0.0296(9) 0.0234(9) 0.0219(8) -0.0002(7) 0.0048(6) -0.0003(7) C14A 0.0272(8) 0.0234(9) 0.0261(8) -0.0012(7) 0.0051(7) 0.0000(7) C15A 0.0343(9) 0.0236(9) 0.0297(9) 0.0004(7) 0.0061(7) -0.0013(7) C16A 0.0322(9) 0.0260(9) 0.0298(9) -0.0009(8) 0.0072(7) -0.0053(7) C17A 0.0279(9) 0.0316(10) 0.0262(8) -0.0021(7) 0.0074(7) -0.0034(8) C18A 0.0302(9) 0.0312(10) 0.0316(9) 0.0001(8) 0.0058(7) 0.0020(8) C19A 0.0313(9) 0.0355(11) 0.0326(9) 0.0010(8) 0.0084(7) 0.0021(8) C22A 0.0364(10) 0.0308(11) 0.0359(10) -0.0005(8) 0.0099(8) -0.0053(8) C23A 0.0306(9) 0.0368(10) 0.0240(8) 0.0015(8) 0.0083(7) -0.0050(8) C24A 0.0383(10) 0.0413(12) 0.0250(9) -0.0045(9) 0.0087(7) -0.0037(8) C25A 0.0432(11) 0.0423(12) 0.0340(10) -0.0015(9) 0.0145(8) 0.0034(9) C26A 0.0394(11) 0.0574(15) 0.0283(10) 0.0090(10) 0.0121(8) 0.0094(10) C27A 0.0342(10) 0.0634(16) 0.0268(9) 0.0054(10) 0.0052(8) -0.0056(10) C28A 0.0330(10) 0.0466(13) 0.0307(9) -0.0019(9) 0.0071(8) -0.0082(9) F26B 0.0783(10) 0.1054(14) 0.0295(6) 0.0167(10) 0.0010(6) -0.0274(8) O3B 0.0416(8) 0.0449(9) 0.0297(7) -0.0006(7) -0.0075(6) -0.0029(6) N17B 0.0329(8) 0.0303(8) 0.0194(7) 0.0051(7) 0.0056(6) -0.0021(6) N20B 0.0338(8) 0.0316(9) 0.0208(7) 0.0018(7) 0.0030(6) 0.0018(6) N21B 0.0389(9) 0.0321(9) 0.0284(8) -0.0017(7) 0.0016(6) 0.0052(7) C1B 0.0457(11) 0.0271(10) 0.0272(9) -0.0004(9) -0.0039(8) -0.0001(8) C2B 0.0453(11) 0.0320(11) 0.0283(9) -0.0023(9) -0.0045(8) 0.0039(8) C3B 0.0320(9) 0.0363(11) 0.0227(8) -0.0027(8) 0.0041(7) -0.0013(8) C4B 0.0375(10) 0.0324(10) 0.0238(9) -0.0052(8) 0.0029(7) -0.0043(8) C5B 0.0332(9) 0.0304(10) 0.0206(8) -0.0032(8) 0.0079(7) -0.0004(7) C6B 0.0499(12) 0.0322(11) 0.0220(9) 0.0023(9) 0.0022(8) -0.0046(8) C7B 0.0406(10) 0.0240(9) 0.0239(8) 0.0010(8) 0.0012(7) -0.0012(7) C8B 0.0293(8) 0.0252(9) 0.0195(7) -0.0019(7) 0.0048(6) -0.0018(7) C9B 0.0267(8) 0.0253(9) 0.0207(8) -0.0024(7) 0.0033(6) -0.0012(7) C10B 0.0302(9) 0.0277(9) 0.0214(8) -0.0053(7) 0.0022(6) 0.0013(7) C11B 0.0398(10) 0.0239(9) 0.0241(8) 0.0011(8) -0.0017(7) 0.0008(7) C12B 0.0392(10) 0.0272(9) 0.0238(8) 0.0049(8) 0.0013(7) -0.0031(7) C13B 0.0302(9) 0.0250(9) 0.0190(8) 0.0015(7) 0.0035(6) -0.0022(7) C14B 0.0291(8) 0.0236(9) 0.0186(7) -0.0010(7) 0.0034(6) -0.0012(7) C15B 0.0424(10) 0.0250(9) 0.0225(8) 0.0034(8) 0.0021(7) -0.0018(7) C16B 0.0336(9) 0.0285(10) 0.0238(8) -0.0009(8) 0.0022(7) -0.0005(7) C17B 0.0275(8) 0.0322(10) 0.0217(8) 0.0008(7) 0.0039(6) 0.0016(7) C18B 0.0317(9) 0.0340(10) 0.0274(9) -0.0031(8) 0.0032(7) -0.0007(8) C19B 0.0382(10) 0.0540(14) 0.0288(9) -0.0136(10) 0.0058(8) 0.0065(10) C22B 0.0395(10) 0.0269(10) 0.0296(9) 0.0005(8) 0.0010(7) 0.0020(8) C23B 0.0283(9) 0.0455(12) 0.0207(8) 0.0061(8) 0.0040(7) -0.0003(8) C24B 0.0378(10) 0.0470(13) 0.0244(9) 0.0002(9) 0.0045(7) -0.0055(9) C25B 0.0429(11) 0.0554(14) 0.0335(10) 0.0011(11) 0.0028(8) -0.0145(10) C26B 0.0418(12) 0.0766(19) 0.0233(10) 0.0143(12) 0.0018(8) -0.0139(11) C27B 0.0456(12) 0.080(2) 0.0213(9) 0.0200(12) 0.0056(8) 0.0041(11) C28B 0.0418(11) 0.0592(15) 0.0247(9) 0.0131(11) 0.0077(8) 0.0071(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F26A C26A . 1.368(2) ? O3A C3A . 1.224(2) ? N17A C17A . 1.381(3) ? N17A C13A . 1.491(2) ? N17A H171 . 0.86(2) ? N20A C17A . 1.369(2) ? N20A N21A . 1.387(3) ? N20A C23A . 1.415(3) ? N21A C22A . 1.329(3) ? C1A C2A . 1.525(2) ? C1A C10A . 1.543(3) ? C1A H11 . 0.9900 ? C1A H12 . 0.9900 ? C2A C3A . 1.501(3) ? C2A H21 . 0.9900 ? C2A H22 . 0.9900 ? C3A C4A . 1.463(3) ? C4A C5A . 1.343(3) ? C4A H41 . 0.9500 ? C5A C6A . 1.505(3) ? C5A C10A . 1.518(2) ? C6A C7A . 1.534(3) ? C6A H61 . 0.9900 ? C6A H62 . 0.9900 ? C7A C8A . 1.534(2) ? C7A H71 . 0.9900 ? C7A H72 . 0.9900 ? C8A C9A . 1.542(3) ? C8A C14A . 1.546(2) ? C8A H81 . 1.0000 ? C9A C11A . 1.533(2) ? C9A C10A . 1.564(2) ? C9A H91 . 1.0000 ? C10A C19A . 1.551(3) ? C11A C12A . 1.523(2) ? C11A H111 . 0.9900 ? C11A H112 . 0.9900 ? C12A C13A . 1.522(3) ? C12A H121 . 0.9900 ? C12A H122 . 0.9900 ? C13A C18A . 1.539(2) ? C13A C14A . 1.545(2) ? C14A C15A . 1.544(3) ? C14A H141 . 1.0000 ? C15A C16A . 1.503(2) ? C15A H151 . 0.9900 ? C15A H152 . 0.9900 ? C16A C17A . 1.372(3) ? C16A C22A . 1.405(3) ? C18A H181 . 0.9800 ? C18A H182 . 0.9800 ? C18A H183 . 0.9800 ? C19A H191 . 0.9800 ? C19A H192 . 0.9800 ? C19A H193 . 0.9800 ? C22A H221 . 0.9500 ? C23A C24A . 1.383(3) ? C23A C28A . 1.394(3) ? C24A C25A . 1.389(3) ? C24A H241 . 0.9500 ? C25A C26A . 1.371(3) ? C25A H251 . 0.9500 ? C26A C27A . 1.370(4) ? C27A C28A . 1.388(3) ? C27A H271 . 0.9500 ? C28A H281 . 0.9500 ? F26B C26B . 1.368(3) ? O3B C3B . 1.227(2) ? N17B C17B . 1.389(2) ? N17B C13B . 1.483(2) ? N17B H172 . 0.83(2) ? N20B C17B . 1.369(2) ? N20B N21B . 1.376(2) ? N20B C23B . 1.426(2) ? N21B C22B . 1.330(2) ? C1B C2B . 1.526(3) ? C1B C10B . 1.542(3) ? C1B H13 . 0.9900 ? C1B H14 . 0.9900 ? C2B C3B . 1.499(3) ? C2B H23 . 0.9900 ? C2B H24 . 0.9900 ? C3B C4B . 1.454(3) ? C4B C5B . 1.346(3) ? C4B H42 . 0.9500 ? C5B C6B . 1.500(3) ? C5B C10B . 1.517(3) ? C6B C7B . 1.535(2) ? C6B H63 . 0.9900 ? C6B H64 . 0.9900 ? C7B C8B . 1.527(2) ? C7B H73 . 0.9900 ? C7B H74 . 0.9900 ? C8B C9B . 1.546(2) ? C8B C14B . 1.546(2) ? C8B H82 . 1.0000 ? C9B C11B . 1.530(2) ? C9B C10B . 1.562(2) ? C9B H92 . 1.0000 ? C10B C19B . 1.542(3) ? C11B C12B . 1.522(2) ? C11B H113 . 0.9900 ? C11B H114 . 0.9900 ? C12B C13B . 1.521(3) ? C12B H123 . 0.9900 ? C12B H124 . 0.9900 ? C13B C18B . 1.536(2) ? C13B C14B . 1.549(2) ? C14B C15B . 1.547(3) ? C14B H142 . 1.0000 ? C15B C16B . 1.502(2) ? C15B H153 . 0.9900 ? C15B H154 . 0.9900 ? C16B C17B . 1.365(3) ? C16B C22B . 1.412(3) ? C18B H184 . 0.9800 ? C18B H185 . 0.9800 ? C18B H186 . 0.9800 ? C19B H194 . 0.9800 ? C19B H195 . 0.9800 ? C19B H196 . 0.9800 ? C22B H222 . 0.9500 ? C23B C24B . 1.383(3) ? C23B C28B . 1.390(3) ? C24B C25B . 1.390(3) ? C24B H242 . 0.9500 ? C25B C26B . 1.367(3) ? C25B H252 . 0.9500 ? C26B C27B . 1.361(4) ? C27B C28B . 1.396(3) ? C27B H272 . 0.9500 ? C28B H282 . 0.9500 ?