# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Zhendong Yin' 'Anthony Yiu-Yan Tam' 'Keith Man-Chung Wong' ; Chi-Hang Tao ; 'Bao Li' 'Chun-Ting Poon' 'Lixin Wu' 'Vivian Wing-Wah Yam' _publ_contact_author_name 'Bao Li' _publ_contact_author_email ant1107@hku.hk data_shelxl _database_code_depnum_ccdc_archive 'CCDC 867744' #TrackingRef '- 1.cif' _audit_creation_method 'Created with Diamond (www.crystalimpact.com)' _audit_creation_date 11-01-18 _audit_update_record 11-01-18 _chemical_formula_sum 'C34 H38 B F2 N3 O5' _chemical_formula_weight 617.480 _refine_ls_R_factor_all 0.128 _cell_length_a 10.291(2) _cell_length_b 12.539(3) _cell_length_c 12.846(3) _cell_angle_alpha 70.34(3) _cell_angle_beta 88.71(3) _cell_angle_gamma 88.86(3) _cell_volume 1560.5(5) _cell_formula_units_Z 2 _symmetry_int_tables_number 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall -P_1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond B ? 1.200 C ? 1.200 H ? 1.200 F ? 1.200 N ? 1.200 O ? 1.200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_attached_hydrogens _atom_site_calc_flag _atom_site_thermal_displace_type _atom_site_u_iso_or_equiv B1 B -0.1057(3) 0.6598(2) 0.0705(2) 1.000 2 i ? d Uani 0.0456(6) C1 C -0.6801(2) 0.7698(2) 0.3598(2) 1.000 2 i ? d Uani 0.0504(6) C2 C -0.6735(3) 0.6748(3) 0.3297(3) 1.000 2 i ? d Uani 0.0809(10) H2 H -0.7434 0.6257 0.3446 1.000 2 i ? calc Uiso 0.09700 C3 C -0.5634(3) 0.6517(2) 0.2772(3) 1.000 2 i ? d Uani 0.0781(9) H3 H -0.5594 0.5863 0.2582 1.000 2 i ? calc Uiso 0.09400 C4 C -0.4596(2) 0.7237(2) 0.2526(2) 1.000 2 i ? d Uani 0.0459(6) C5 C -0.4676(2) 0.8192(2) 0.2834(2) 1.000 2 i ? d Uani 0.0536(6) H5 H -0.3988 0.8696 0.2670 1.000 2 i ? calc Uiso 0.06400 C6 C -0.5766(2) 0.8408(2) 0.3384(2) 1.000 2 i ? d Uani 0.0526(6) H6 H -0.5795 0.9040 0.3609 1.000 2 i ? calc Uiso 0.06300 C7 C -0.3437(2) 0.7001(2) 0.1924(2) 1.000 2 i ? d Uani 0.0440(5) C8 C -0.3233(2) 0.7643(2) 0.0818(2) 1.000 2 i ? d Uani 0.0466(6) C9 C -0.3971(2) 0.8532(2) 0.0105(2) 1.000 2 i ? d Uani 0.0600(7) H9 H -0.4739 0.8839 0.0285 1.000 2 i ? calc Uiso 0.07200 C10 C -0.3350(3) 0.8865(2) -0.0908(2) 1.000 2 i ? d Uani 0.0656(7) H10 H -0.3627 0.9437 -0.1540 1.000 2 i ? calc Uiso 0.07900 C11 C -0.2230(2) 0.8197(2) -0.0826(2) 1.000 2 i ? d Uani 0.0546(6) C12 C -0.1242(3) 0.8228(2) -0.1701(2) 1.000 2 i ? d Uani 0.0678(8) H12A H -0.0394 0.8092 -0.1383 1.000 2 i ? calc Uiso 0.10200 H12B H -0.1267 0.8958 -0.2269 1.000 2 i ? calc Uiso 0.10200 H12C H -0.1430 0.7653 -0.2014 1.000 2 i ? calc Uiso 0.10200 C13 C -0.2551(2) 0.6162(2) 0.2465(2) 1.000 2 i ? d Uani 0.0439(5) C14 C -0.2483(2) 0.5469(2) 0.3579(2) 1.000 2 i ? d Uani 0.0525(6) H14 H -0.3106 0.5429 0.4126 1.000 2 i ? calc Uiso 0.06300 C15 C -0.1347(2) 0.4867(2) 0.3720(2) 1.000 2 i ? d Uani 0.0548(6) H15 H -0.1056 0.4345 0.4379 1.000 2 i ? calc Uiso 0.06600 C16 C -0.0687(2) 0.5180(2) 0.2682(2) 1.000 2 i ? d Uani 0.0446(5) C17 C 0.0566(2) 0.4819(2) 0.2400(2) 1.000 2 i ? d Uani 0.0481(6) H17 H 0.0766 0.4974 0.1654 1.000 2 i ? calc Uiso 0.05800 C18 C 0.1461(2) 0.4280(2) 0.3128(2) 1.000 2 i ? d Uani 0.0465(6) H18 H 0.1223 0.4089 0.3871 1.000 2 i ? calc Uiso 0.05600 C19 C 0.2769(2) 0.3956(2) 0.2894(2) 1.000 2 i ? d Uani 0.0430(5) C20 C 0.3250(2) 0.4128(2) 0.1824(2) 1.000 2 i ? d Uani 0.0482(6) H20 H 0.2702 0.4445 0.1230 1.000 2 i ? calc Uiso 0.05800 C21 C 0.4501(2) 0.3845(2) 0.1621(2) 1.000 2 i ? d Uani 0.0508(6) H21 H 0.4779 0.3979 0.0895 1.000 2 i ? calc Uiso 0.06100 C22 C 0.5371(2) 0.3358(2) 0.2484(2) 1.000 2 i ? d Uani 0.0456(6) C23 C 0.4886(2) 0.3158(2) 0.3567(2) 1.000 2 i ? d Uani 0.0512(6) H23 H 0.5419 0.2817 0.4166 1.000 2 i ? calc Uiso 0.06100 C24 C 0.3631(2) 0.3463(2) 0.3747(2) 1.000 2 i ? d Uani 0.0489(6) H24 H 0.3347 0.3334 0.4471 1.000 2 i ? calc Uiso 0.05900 C25 C 0.7444(2) 0.2405(2) 0.3196(2) 1.000 2 i ? d Uani 0.0571(6) H25A H 0.7381 0.2710 0.3796 1.000 2 i ? calc Uiso 0.06900 H25B H 0.8345 0.2451 0.2947 1.000 2 i ? calc Uiso 0.06900 C26 C 0.7050(3) 0.1176(2) 0.3623(2) 1.000 2 i ? d Uani 0.0587(7) H26A H 0.6112 0.1119 0.3622 1.000 2 i ? calc Uiso 0.07000 H26B H 0.7423 0.0778 0.3156 1.000 2 i ? calc Uiso 0.07000 C27 C 0.7426(3) -0.0509(2) 0.5177(2) 1.000 2 i ? d Uani 0.0617(7) H27A H 0.6905 -0.0787 0.4704 1.000 2 i ? calc Uiso 0.07400 H27B H 0.6998 -0.0713 0.5896 1.000 2 i ? calc Uiso 0.07400 C28 C 0.8751(2) -0.1052(2) 0.5294(2) 1.000 2 i ? d Uani 0.0556(6) H28A H 0.9295 -0.0714 0.5702 1.000 2 i ? calc Uiso 0.06700 H28B H 0.8678 -0.1852 0.5716 1.000 2 i ? calc Uiso 0.06700 C29 C 0.9037(2) -0.1790(2) 0.3830(2) 1.000 2 i ? d Uani 0.0547(6) H29A H 0.8121 -0.1966 0.3954 1.000 2 i ? calc Uiso 0.06600 H29B H 0.9537 -0.2472 0.4197 1.000 2 i ? calc Uiso 0.06600 C30 C 0.9345(2) -0.1382(2) 0.2627(2) 1.000 2 i ? d Uani 0.0556(6) H30A H 1.0204 -0.1053 0.2491 1.000 2 i ? calc Uiso 0.06700 H30B H 0.9332 -0.2007 0.2343 1.000 2 i ? calc Uiso 0.06700 C31 C 0.8665(2) -0.0007(2) 0.0976(2) 1.000 2 i ? d Uani 0.0582(7) H31A H 0.8638 -0.0547 0.0584 1.000 2 i ? calc Uiso 0.07000 H31B H 0.9530 0.0307 0.0884 1.000 2 i ? calc Uiso 0.07000 C32 C 0.7690(3) 0.0916(2) 0.0507(2) 1.000 2 i ? d Uani 0.0624(7) H32A H 0.7843 0.1265 -0.0282 1.000 2 i ? calc Uiso 0.07500 H32B H 0.6821 0.0607 0.0623 1.000 2 i ? calc Uiso 0.07500 C33 C 0.7067(2) 0.2730(2) 0.0522(2) 1.000 2 i ? d Uani 0.0613(7) H33A H 0.6158 0.2548 0.0500 1.000 2 i ? calc Uiso 0.07400 H33B H 0.7378 0.3095 -0.0230 1.000 2 i ? calc Uiso 0.07400 C34 C 0.7216(2) 0.3502(2) 0.1180(2) 1.000 2 i ? d Uani 0.0554(6) H34A H 0.8135 0.3620 0.1243 1.000 2 i ? calc Uiso 0.06600 H34B H 0.6825 0.4230 0.0778 1.000 2 i ? calc Uiso 0.06600 F1 F -0.0924(2) 0.5856(1) 0.0124(1) 1.000 2 i ? d Uani 0.0721(5) F2 F 0.0096(1) 0.7158(1) 0.0668(1) 1.000 2 i ? d Uani 0.0686(4) N1 N -0.2153(2) 0.7461(2) 0.0218(2) 1.000 2 i ? d Uani 0.0460(5) N2 N -0.1432(2) 0.5953(2) 0.1929(1) 1.000 2 i ? d Uani 0.0420(4) N3 N 0.6639(2) 0.3095(2) 0.2284(2) 1.000 2 i ? d Uani 0.0514(5) O1 O -0.7922(2) 0.7872(2) 0.4113(2) 1.000 2 i ? d Uani 0.0693(5) H1 H -0.7843 0.8429 0.4304 1.000 2 i ? calc Uiso 0.10400 O2 O 0.7514(2) 0.0694(1) 0.4712(1) 1.000 2 i ? d Uani 0.0642(5) O3 O 0.9349(2) -0.0929(1) 0.4265(1) 1.000 2 i ? d Uani 0.0580(5) O4 O 0.8394(2) -0.0555(1) 0.2096(1) 1.000 2 i ? d Uani 0.0572(5) O5 O 0.7798(2) 0.1735(1) 0.1032(1) 1.000 2 i ? d Uani 0.0572(4) 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 B1 0.0482(15) 0.0449(16) 0.0460(15) 0.0051(13) 0.0043(12) -0.0188(13) C1 0.0400(12) 0.0591(16) 0.0580(15) 0.0063(12) 0.0034(11) -0.0280(13) C2 0.0578(16) 0.085(2) 0.125(3) -0.0279(15) 0.0362(17) -0.070(2) C3 0.0622(17) 0.0725(19) 0.124(3) -0.0210(15) 0.0375(17) -0.066(2) C4 0.0375(12) 0.0468(14) 0.0561(14) 0.0045(10) 0.0011(10) -0.0213(12) C5 0.0423(12) 0.0511(15) 0.0751(17) -0.0035(11) 0.0057(12) -0.0315(14) C6 0.0543(14) 0.0479(14) 0.0640(16) 0.0040(12) 0.0031(12) -0.0305(13) C7 0.0400(12) 0.0418(13) 0.0552(15) -0.0012(10) 0.0023(10) -0.0230(12) C8 0.0418(12) 0.0461(14) 0.0559(15) 0.0063(11) -0.0014(11) -0.0226(12) C9 0.0573(15) 0.0565(16) 0.0668(18) 0.0105(13) -0.0105(13) -0.0216(14) C10 0.0762(18) 0.0555(17) 0.0607(17) 0.0104(14) -0.0189(14) -0.0132(14) C11 0.0664(16) 0.0500(15) 0.0500(15) -0.0030(12) -0.0051(12) -0.0198(13) C12 0.091(2) 0.0642(18) 0.0463(15) -0.0063(15) 0.0038(14) -0.0163(14) C13 0.0409(12) 0.0424(13) 0.0505(14) 0.0023(10) 0.0073(10) -0.0190(12) C14 0.0514(14) 0.0518(15) 0.0535(15) 0.0032(11) 0.0118(11) -0.0178(13) C15 0.0556(14) 0.0516(15) 0.0519(15) 0.0061(12) 0.0059(12) -0.0111(12) C16 0.0473(13) 0.0394(13) 0.0473(13) 0.0036(10) 0.0015(11) -0.0151(11) C17 0.0483(13) 0.0443(14) 0.0505(14) 0.0052(11) 0.0048(11) -0.0149(12) C18 0.0492(13) 0.0384(13) 0.0494(13) 0.0013(11) 0.0046(11) -0.0120(11) C19 0.0448(12) 0.0341(12) 0.0495(13) 0.0019(10) 0.0007(11) -0.0136(11) C20 0.0484(13) 0.0451(14) 0.0487(14) 0.0090(11) -0.0062(11) -0.0129(11) C21 0.0516(14) 0.0537(15) 0.0444(13) 0.0112(11) 0.0021(11) -0.0137(12) C22 0.0454(12) 0.0384(13) 0.0522(14) 0.0041(10) 0.0003(11) -0.0145(11) C23 0.0504(13) 0.0512(15) 0.0500(14) 0.0088(11) -0.0091(11) -0.0142(12) C24 0.0525(13) 0.0459(14) 0.0467(13) 0.0014(11) 0.0028(11) -0.0139(11) C25 0.0477(13) 0.0541(16) 0.0691(17) 0.0067(12) -0.0062(12) -0.0200(14) C26 0.0651(16) 0.0475(16) 0.0637(17) 0.0121(13) -0.0121(13) -0.0191(13) C27 0.0709(17) 0.0471(15) 0.0643(17) 0.0027(13) 0.0060(13) -0.0158(13) C28 0.0691(16) 0.0465(15) 0.0493(15) 0.0016(12) 0.0025(12) -0.0140(12) C29 0.0542(14) 0.0444(14) 0.0699(17) 0.0008(11) -0.0004(12) -0.0252(13) C30 0.0495(14) 0.0562(16) 0.0720(17) 0.0053(12) 0.0016(12) -0.0363(14) C31 0.0592(15) 0.0684(18) 0.0588(16) -0.0058(13) 0.0098(13) -0.0373(15) C32 0.0645(16) 0.0699(18) 0.0598(16) 0.0007(14) -0.0040(13) -0.0309(15) C33 0.0523(14) 0.0684(18) 0.0584(16) 0.0067(13) 0.0024(12) -0.0157(14) C34 0.0474(13) 0.0482(15) 0.0633(16) 0.0019(11) 0.0059(12) -0.0098(13) F1 0.1001(11) 0.0665(10) 0.0573(9) 0.0264(8) -0.0004(8) -0.0324(8) F2 0.0464(8) 0.0765(11) 0.0681(10) -0.0092(7) 0.0069(7) -0.0049(8) N1 0.0490(11) 0.0446(11) 0.0443(11) 0.0015(9) 0.0005(9) -0.0149(10) N2 0.0413(10) 0.0396(11) 0.0452(11) 0.0023(8) 0.0047(8) -0.0147(9) N3 0.0452(11) 0.0506(12) 0.0546(12) 0.0090(9) -0.0003(9) -0.0132(10) O1 0.0496(10) 0.0860(15) 0.0867(13) 0.0013(9) 0.0159(9) -0.0492(12) O2 0.0919(13) 0.0442(10) 0.0574(11) 0.0109(9) -0.0084(9) -0.0185(9) O3 0.0627(10) 0.0560(11) 0.0615(11) -0.0086(8) 0.0073(8) -0.0279(9) O4 0.0485(9) 0.0656(11) 0.0594(11) 0.0048(8) 0.0057(8) -0.0242(9) O5 0.0615(10) 0.0572(11) 0.0555(10) 0.0053(8) -0.0010(8) -0.0229(9) loop_ _geom_bond_atom_site_symbol_1 _geom_bond_atom_site_symbol_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag B1 F1 . . 1.378(3) no B1 F2 . . 1.383(3) no B1 N1 . . 1.536(3) no B1 N2 . . 1.551(3) no C1 C6 . . 1.365(3) no C1 O1 . . 1.367(3) no C1 C2 . . 1.371(3) no C2 C3 . . 1.381(3) no C2 H2 . . 0.9300 no C3 C4 . . 1.374(3) no C3 H3 . . 0.9300 no C4 C5 . . 1.383(3) no C4 C7 . . 1.485(3) no C5 C6 . . 1.383(3) no C5 H5 . . 0.9300 no C6 H6 . . 0.9300 no C7 C13 . . 1.386(3) no C7 C8 . . 1.390(3) no C8 N1 . . 1.398(3) no C8 C9 . . 1.403(3) no C9 C10 . . 1.373(4) no C9 H9 . . 0.9300 no C10 C11 . . 1.395(3) no C10 H10 . . 0.9300 no C11 N1 . . 1.351(3) no C11 C12 . . 1.489(3) no C12 H12A . . 0.9600 no C12 H12B . . 0.9600 no C12 H12C . . 0.9600 no C13 N2 . . 1.394(3) no C13 C14 . . 1.405(3) no C14 C15 . . 1.360(3) no C14 H14 . . 0.9300 no C15 C16 . . 1.419(3) no C15 H15 . . 0.9300 no C16 N2 . . 1.355(3) no C16 C17 . . 1.437(3) no C17 C18 . . 1.330(3) no C17 H17 . . 0.9300 no C18 C19 . . 1.452(3) no C18 H18 . . 0.9300 no C19 C24 . . 1.391(3) no C19 C20 . . 1.398(3) no C20 C21 . . 1.371(3) no C20 H20 . . 0.9300 no C21 C22 . . 1.404(3) no C21 H21 . . 0.9300 no C22 N3 . . 1.379(3) no C22 C23 . . 1.410(3) no C23 C24 . . 1.376(3) no C23 H23 . . 0.9300 no C24 H24 . . 0.9300 no C25 N3 . . 1.463(3) no C25 C26 . . 1.512(3) no C25 H25A . . 0.9700 no C25 H25B . . 0.9700 no C26 O2 . . 1.414(3) no C26 H26A . . 0.9700 no C26 H26B . . 0.9700 no C27 O2 . . 1.427(3) no C27 C28 . . 1.500(3) no C27 H27A . . 0.9700 no C27 H27B . . 0.9700 no C28 O3 . . 1.406(3) no C28 H28A . . 0.9700 no C28 H28B . . 0.9700 no C29 O3 . . 1.416(3) no C29 C30 . . 1.485(3) no C29 H29A . . 0.9700 no C29 H29B . . 0.9700 no C30 O4 . . 1.419(3) no C30 H30A . . 0.9700 no C30 H30B . . 0.9700 no C31 O4 . . 1.395(3) no C31 C32 . . 1.491(3) no C31 H31A . . 0.9700 no C31 H31B . . 0.9700 no C32 O5 . . 1.412(3) no C32 H32A . . 0.9700 no C32 H32B . . 0.9700 no C33 O5 . . 1.410(3) no C33 C34 . . 1.496(3) no C33 H33A . . 0.9700 no C33 H33B . . 0.9700 no C34 N3 . . 1.453(3) no C34 H34A . . 0.9700 no C34 H34B . . 0.9700 no O1 H1 . . 0.8200 no H1 O2 . 2_566 1.9722(21) no loop_ _geom_angle_atom_site_symbol_1 _geom_angle_atom_site_symbol_2 _geom_angle_atom_site_symbol_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F1 B1 F2 . . . 110.21(18) no F1 B1 N1 . . . 110.1(2) no F2 B1 N1 . . . 109.8(2) no F1 B1 N2 . . . 110.4(2) no F2 B1 N2 . . . 108.98(19) no N1 B1 N2 . . . 107.23(17) no C6 C1 O1 . . . 123.5(2) no C6 C1 C2 . . . 119.5(2) no O1 C1 C2 . . . 117.0(2) no C1 C2 C3 . . . 120.2(3) no C1 C2 H2 . . . 119.90 no C3 C2 H2 . . . 119.90 no C4 C3 C2 . . . 121.0(2) no C4 C3 H3 . . . 119.50 no C2 C3 H3 . . . 119.50 no C3 C4 C5 . . . 118.1(2) no C3 C4 C7 . . . 120.5(2) no C5 C4 C7 . . . 121.3(2) no C6 C5 C4 . . . 120.7(2) no C6 C5 H5 . . . 119.60 no C4 C5 H5 . . . 119.60 no C1 C6 C5 . . . 120.3(2) no C1 C6 H6 . . . 119.80 no C5 C6 H6 . . . 119.80 no C13 C7 C8 . . . 120.15(19) no C13 C7 C4 . . . 120.2(2) no C8 C7 C4 . . . 119.59(19) no C7 C8 N1 . . . 121.74(19) no C7 C8 C9 . . . 130.7(2) no N1 C8 C9 . . . 107.6(2) no C10 C9 C8 . . . 107.3(2) no C10 C9 H9 . . . 126.40 no C8 C9 H9 . . . 126.40 no C9 C10 C11 . . . 108.2(2) no C9 C10 H10 . . . 125.90 no C11 C10 H10 . . . 125.90 no N1 C11 C10 . . . 108.8(2) no N1 C11 C12 . . . 122.6(2) no C10 C11 C12 . . . 128.6(2) no C11 C12 H12A . . . 109.50 no C11 C12 H12B . . . 109.50 no H12A C12 H12B . . . 109.50 no C11 C12 H12C . . . 109.50 no H12A C12 H12C . . . 109.50 no H12B C12 H12C . . . 109.50 no C7 C13 N2 . . . 121.3(2) no C7 C13 C14 . . . 131.0(2) no N2 C13 C14 . . . 107.43(18) no C15 C14 C13 . . . 108.23(19) no C15 C14 H14 . . . 125.90 no C13 C14 H14 . . . 125.90 no C14 C15 C16 . . . 107.6(2) no C14 C15 H15 . . . 126.20 no C16 C15 H15 . . . 126.20 no N2 C16 C15 . . . 108.29(18) no N2 C16 C17 . . . 122.2(2) no C15 C16 C17 . . . 129.5(2) no C18 C17 C16 . . . 124.7(2) no C18 C17 H17 . . . 117.60 no C16 C17 H17 . . . 117.60 no C17 C18 C19 . . . 127.3(2) no C17 C18 H18 . . . 116.40 no C19 C18 H18 . . . 116.40 no C24 C19 C20 . . . 115.99(19) no C24 C19 C18 . . . 120.7(2) no C20 C19 C18 . . . 123.3(2) no C21 C20 C19 . . . 122.3(2) no C21 C20 H20 . . . 118.90 no C19 C20 H20 . . . 118.90 no C20 C21 C22 . . . 121.5(2) no C20 C21 H21 . . . 119.20 no C22 C21 H21 . . . 119.20 no N3 C22 C21 . . . 121.8(2) no N3 C22 C23 . . . 121.6(2) no C21 C22 C23 . . . 116.56(19) no C24 C23 C22 . . . 120.7(2) no C24 C23 H23 . . . 119.70 no C22 C23 H23 . . . 119.70 no C23 C24 C19 . . . 122.9(2) no C23 C24 H24 . . . 118.50 no C19 C24 H24 . . . 118.50 no N3 C25 C26 . . . 112.8(2) no N3 C25 H25A . . . 109.00 no C26 C25 H25A . . . 109.00 no N3 C25 H25B . . . 109.00 no C26 C25 H25B . . . 109.00 no H25A C25 H25B . . . 107.80 no O2 C26 C25 . . . 107.7(2) no O2 C26 H26A . . . 110.20 no C25 C26 H26A . . . 110.20 no O2 C26 H26B . . . 110.20 no C25 C26 H26B . . . 110.20 no H26A C26 H26B . . . 108.50 no O2 C27 C28 . . . 110.7(2) no O2 C27 H27A . . . 109.50 no C28 C27 H27A . . . 109.50 no O2 C27 H27B . . . 109.50 no C28 C27 H27B . . . 109.50 no H27A C27 H27B . . . 108.10 no O3 C28 C27 . . . 112.4(2) no O3 C28 H28A . . . 109.10 no C27 C28 H28A . . . 109.10 no O3 C28 H28B . . . 109.10 no C27 C28 H28B . . . 109.10 no H28A C28 H28B . . . 107.90 no O3 C29 C30 . . . 108.6(2) no O3 C29 H29A . . . 110.00 no C30 C29 H29A . . . 110.00 no O3 C29 H29B . . . 110.00 no C30 C29 H29B . . . 110.00 no H29A C29 H29B . . . 108.30 no O4 C30 C29 . . . 107.77(18) no O4 C30 H30A . . . 110.20 no C29 C30 H30A . . . 110.20 no O4 C30 H30B . . . 110.20 no C29 C30 H30B . . . 110.20 no H30A C30 H30B . . . 108.50 no O4 C31 C32 . . . 109.80(19) no O4 C31 H31A . . . 109.70 no C32 C31 H31A . . . 109.70 no O4 C31 H31B . . . 109.70 no C32 C31 H31B . . . 109.70 no H31A C31 H31B . . . 108.20 no O5 C32 C31 . . . 109.2(2) no O5 C32 H32A . . . 109.80 no C31 C32 H32A . . . 109.80 no O5 C32 H32B . . . 109.80 no C31 C32 H32B . . . 109.80 no H32A C32 H32B . . . 108.30 no O5 C33 C34 . . . 108.0(2) no O5 C33 H33A . . . 110.10 no C34 C33 H33A . . . 110.10 no O5 C33 H33B . . . 110.10 no C34 C33 H33B . . . 110.10 no H33A C33 H33B . . . 108.40 no N3 C34 C33 . . . 114.8(2) no N3 C34 H34A . . . 108.60 no C33 C34 H34A . . . 108.60 no N3 C34 H34B . . . 108.60 no C33 C34 H34B . . . 108.60 no H34A C34 H34B . . . 107.50 no C11 N1 C8 . . . 108.08(19) no C11 N1 B1 . . . 127.31(19) no C8 N1 B1 . . . 124.56(18) no C16 N2 C13 . . . 108.41(18) no C16 N2 B1 . . . 126.41(17) no C13 N2 B1 . . . 124.90(18) no C22 N3 C34 . . . 121.54(19) no C22 N3 C25 . . . 120.12(19) no C34 N3 C25 . . . 118.33(18) no C1 O1 H1 . . . 109.50 no C26 O2 C27 . . . 115.2(2) no C28 O3 C29 . . . 114.08(19) no C31 O4 C30 . . . 113.24(18) no C33 O5 C32 . . . 113.27(18) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 O2 . . 2_566 0.8200 1.9700 2.751(2) 158.30 no