data_General _audit_creation_date 2015-02-21 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. SHELX97 Rigaku (1999). NUMABS. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_163-5 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C26 H26 B N3 O S' _chemical_formula_moiety 'C26 H26 B N3 O S' _chemical_formula_weight 439.38 _chemical_melting_point ? _chemical_absolute_configuration ad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '1/2+X,1/2-Y,-Z' 3 '-X,1/2+Y,1/2-Z' 4 '1/2-X,-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 8.0634(7) _cell_length_b 12.7239(12) _cell_length_c 22.679(2) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2326.8(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4978 _cell_measurement_theta_min 3.10 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 928.00 _exptl_absorpt_coefficient_mu 0.162 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.975 _exptl_absorpt_correction_T_max 0.992 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.827 _diffrn_reflns_number 24998 _diffrn_reflns_av_R_equivalents 0.0863 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5345 _reflns_number_gt 3881 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1103 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5345 _refine_ls_number_parameters 289 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0758P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.160 _refine_diff_density_min -0.200 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2309 Friedel Pairs' _refine_ls_abs_structure_Flack -0.04(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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'B' 'B' 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 1.31037(8) 0.58954(6) 0.85874(3) 0.04097(19) Uani 1.0 4 d . . . O8 O 0.0115(3) 0.78438(16) 0.60292(8) 0.0446(6) Uani 1.0 4 d . . . N2 N 0.7808(3) 0.59416(17) 0.63810(9) 0.0344(5) Uani 1.0 4 d . . . N3 N 0.8373(3) 0.65264(16) 0.76207(9) 0.0294(5) Uani 1.0 4 d . . . N5 N 0.5039(3) 0.54283(18) 0.66544(10) 0.0390(6) Uani 1.0 4 d . . . C4 C 1.1156(3) 0.5991(2) 0.82699(12) 0.0323(6) Uani 1.0 4 d . . . C6 C 0.3121(4) 0.8178(3) 0.59835(12) 0.0385(7) Uani 1.0 4 d . . . C7 C 0.4716(3) 0.79493(19) 0.68887(12) 0.0298(6) Uani 1.0 4 d . . . C9 C 1.0487(3) 0.6960(2) 0.83592(11) 0.0312(7) Uani 1.0 4 d . . . C10 C 0.8798(3) 0.7247(2) 0.81064(11) 0.0325(6) Uani 1.0 4 d . . . C11 C 0.6680(3) 0.6699(2) 0.73734(11) 0.0298(6) Uani 1.0 4 d . . . C12 C 0.4623(4) 0.8196(2) 0.62925(12) 0.0383(7) Uani 1.0 4 d . . . C13 C 0.6359(3) 0.7864(2) 0.72111(13) 0.0356(7) Uani 1.0 4 d . . . C14 C 0.1742(4) 0.7655(2) 0.68790(11) 0.0344(6) Uani 1.0 4 d . . . C15 C 0.1688(4) 0.7898(2) 0.62801(11) 0.0333(6) Uani 1.0 4 d . . . C16 C 1.0343(4) 0.5136(3) 0.79193(13) 0.0394(7) Uani 1.0 4 d . . . C17 C 0.3246(4) 0.7694(2) 0.71734(12) 0.0336(6) Uani 1.0 4 d . . . C18 C 0.6204(4) 0.4832(2) 0.57336(13) 0.0398(7) Uani 1.0 4 d . . . C19 C 0.8536(3) 0.5429(2) 0.78242(13) 0.0351(7) Uani 1.0 4 d . . . C21 C 0.7726(4) 0.5364(3) 0.58577(12) 0.0364(7) Uani 1.0 4 d . . . C22 C 1.2998(4) 0.7170(3) 0.88356(11) 0.0394(7) Uani 1.0 4 d . . . C23 C 0.4834(4) 0.4875(2) 0.61227(14) 0.0411(8) Uani 1.0 4 d . . . C24 C 1.1538(4) 0.7639(3) 0.86904(11) 0.0383(7) Uani 1.0 4 d . . . C25 C 0.9055(5) 0.5281(3) 0.54793(13) 0.0490(9) Uani 1.0 4 d . . . C26 C 0.3353(4) 0.4371(3) 0.59873(16) 0.0572(9) Uani 1.0 4 d . . . C27 C 0.6065(5) 0.4229(3) 0.52013(14) 0.0552(10) Uani 1.0 4 d . . . C28 C 0.3229(6) 0.3803(3) 0.5459(2) 0.0752(13) Uani 1.0 4 d . . . C29 C -0.0068(5) 0.8190(3) 0.54360(15) 0.0638(10) Uani 1.0 4 d . . . C30 C 0.8889(6) 0.4668(3) 0.49574(15) 0.0646(11) Uani 1.0 4 d . . . C31 C 0.4528(6) 0.3717(3) 0.50797(17) 0.0729(14) Uani 1.0 4 d . . . C32 C 0.7447(6) 0.4165(3) 0.48264(15) 0.0702(12) Uani 1.0 4 d . . . B33 B 0.6496(4) 0.6004(3) 0.67947(14) 0.0315(7) Uani 1.0 4 d . . . H2 H 0.8729 0.6287 0.6458 0.0413 Uiso 1.0 4 calc R . . H5 H 0.4225 0.5418 0.6913 0.0468 Uiso 1.0 4 calc R . . H6 H 0.3086 0.8356 0.5577 0.0462 Uiso 1.0 4 calc R . . H10A H 0.7945 0.7199 0.8419 0.0390 Uiso 1.0 4 calc R . . H10B H 0.8819 0.7979 0.7959 0.0390 Uiso 1.0 4 calc R . . H11 H 0.5836 0.6468 0.7669 0.0358 Uiso 1.0 4 calc R . . H12 H 0.5609 0.8381 0.6089 0.0459 Uiso 1.0 4 calc R . . H13A H 0.6330 0.8297 0.7574 0.0427 Uiso 1.0 4 calc R . . H13B H 0.7265 0.8128 0.6956 0.0427 Uiso 1.0 4 calc R . . H14 H 0.0758 0.7464 0.7083 0.0413 Uiso 1.0 4 calc R . . H16A H 1.0419 0.4461 0.8134 0.0473 Uiso 1.0 4 calc R . . H16B H 1.0908 0.5055 0.7534 0.0473 Uiso 1.0 4 calc R . . H17 H 0.3272 0.7542 0.7583 0.0403 Uiso 1.0 4 calc R . . H19A H 0.8042 0.4952 0.7528 0.0422 Uiso 1.0 4 calc R . . H19B H 0.7919 0.5339 0.8198 0.0422 Uiso 1.0 4 calc R . . H22 H 1.3859 0.7508 0.9049 0.0473 Uiso 1.0 4 calc R . . H24 H 1.1252 0.8338 0.8798 0.0460 Uiso 1.0 4 calc R . . H25 H 1.0069 0.5629 0.5565 0.0588 Uiso 1.0 4 calc R . . H26 H 0.2435 0.4411 0.6249 0.0686 Uiso 1.0 4 calc R . . H28 H 0.2210 0.3470 0.5363 0.0902 Uiso 1.0 4 calc R . . H29A H -0.1229 0.8115 0.5315 0.0765 Uiso 1.0 4 calc R . . H29B H 0.0638 0.7764 0.5178 0.0765 Uiso 1.0 4 calc R . . H29C H 0.0261 0.8930 0.5407 0.0765 Uiso 1.0 4 calc R . . H30 H 0.9804 0.4609 0.4696 0.0776 Uiso 1.0 4 calc R . . H31 H 0.4412 0.3312 0.4730 0.0874 Uiso 1.0 4 calc R . . H32 H 0.7373 0.3763 0.4475 0.0843 Uiso 1.0 4 calc R . . 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 S1 0.0357(4) 0.0461(5) 0.0411(4) -0.0018(4) -0.0066(4) 0.0053(4) O8 0.0404(11) 0.0567(14) 0.0367(12) -0.0112(11) -0.0106(10) 0.0107(10) N2 0.0315(11) 0.0353(13) 0.0365(13) -0.0028(10) -0.0003(11) -0.0100(12) N3 0.0297(12) 0.0265(12) 0.0321(12) -0.0012(10) -0.0016(10) -0.0019(9) N5 0.0302(12) 0.0374(14) 0.0494(15) -0.0044(11) 0.0001(12) -0.0013(12) C4 0.0319(13) 0.0314(15) 0.0337(15) -0.0046(13) 0.0011(12) 0.0030(12) C6 0.0452(16) 0.0419(17) 0.0284(15) -0.0069(15) 0.0026(15) 0.0048(13) C7 0.0272(13) 0.0245(14) 0.0377(16) 0.0017(12) 0.0049(12) 0.0021(12) C9 0.0340(15) 0.0346(16) 0.0250(14) -0.0061(13) 0.0021(12) 0.0016(12) C10 0.0349(15) 0.0330(15) 0.0297(14) -0.0029(13) 0.0046(12) -0.0024(13) C11 0.0222(13) 0.0312(14) 0.0360(14) -0.0027(12) 0.0036(12) 0.0009(12) C12 0.0376(15) 0.0373(17) 0.0399(18) -0.0083(13) 0.0083(14) 0.0019(14) C13 0.0306(14) 0.0312(16) 0.0449(17) -0.0034(12) 0.0011(13) -0.0014(13) C14 0.0318(14) 0.0355(15) 0.0360(15) 0.0003(13) 0.0056(14) 0.0037(13) C15 0.0353(14) 0.0297(15) 0.0348(15) -0.0054(13) -0.0035(13) 0.0023(12) C16 0.0381(16) 0.0326(16) 0.0475(18) -0.0003(13) -0.0049(14) -0.0021(14) C17 0.0335(14) 0.0362(15) 0.0310(14) 0.0053(14) 0.0037(13) 0.0034(12) C18 0.0576(19) 0.0246(15) 0.0370(17) 0.0059(14) -0.0164(15) -0.0008(13) C19 0.0340(16) 0.0265(15) 0.0449(17) -0.0041(12) -0.0006(14) 0.0028(13) C21 0.0496(18) 0.0289(15) 0.0308(15) 0.0065(13) -0.0034(14) 0.0023(13) C22 0.0398(16) 0.0489(18) 0.0295(15) -0.0112(15) -0.0034(14) 0.0012(14) C23 0.0480(17) 0.0258(15) 0.0495(19) 0.0013(14) -0.0204(16) 0.0004(14) C24 0.0427(16) 0.0433(17) 0.0289(15) -0.0072(14) -0.0004(13) -0.0039(13) C25 0.071(3) 0.0376(18) 0.0389(18) 0.0126(16) 0.0080(17) 0.0007(14) C26 0.056(2) 0.0373(18) 0.078(3) -0.0065(17) -0.031(2) -0.0010(17) C27 0.092(3) 0.0361(19) 0.0377(18) 0.0116(19) -0.0263(19) -0.0052(15) C28 0.087(3) 0.041(3) 0.098(4) -0.001(3) -0.065(3) -0.001(2) C29 0.062(3) 0.077(3) 0.052(2) -0.014(2) -0.0212(19) 0.0175(19) C30 0.108(4) 0.047(3) 0.039(2) 0.028(3) 0.019(2) 0.0037(17) C31 0.117(4) 0.040(2) 0.061(3) 0.005(3) -0.053(3) -0.0077(19) C32 0.131(4) 0.041(3) 0.039(2) 0.018(3) -0.018(3) -0.0078(18) B33 0.0304(16) 0.0272(16) 0.0368(17) 0.0016(14) -0.0012(14) 0.0033(14) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S1 C4 1.732(3) yes . . S1 C22 1.719(3) yes . . O8 C15 1.392(4) yes . . O8 C29 1.423(4) yes . . N2 C21 1.398(4) yes . . N2 B33 1.416(4) yes . . N3 C10 1.473(4) yes . . N3 C11 1.492(4) yes . . N3 C19 1.477(4) yes . . N5 C23 1.406(4) yes . . N5 B33 1.420(4) yes . . C4 C9 1.361(4) yes . . C4 C16 1.499(4) yes . . C6 C12 1.399(4) yes . . C6 C15 1.384(4) yes . . C7 C12 1.390(4) yes . . C7 C13 1.517(4) yes . . C7 C17 1.388(4) yes . . C9 C10 1.522(4) yes . . C9 C24 1.424(4) yes . . C11 C13 1.549(4) yes . . C11 B33 1.590(4) yes . . C14 C15 1.394(4) yes . . C14 C17 1.385(4) yes . . C16 C19 1.519(4) yes . . C18 C21 1.430(4) yes . . C18 C23 1.415(5) yes . . C18 C27 1.435(5) yes . . C21 C25 1.377(5) yes . . C22 C24 1.361(4) yes . . C23 C26 1.390(5) yes . . C25 C30 1.424(5) yes . . C26 C28 1.403(6) yes . . C27 C31 1.427(6) yes . . C27 C32 1.404(6) yes . . C28 C31 1.360(7) yes . . C30 C32 1.360(7) yes . . N2 H2 0.880 no . . N5 H5 0.880 no . . C6 H6 0.950 no . . C10 H10A 0.990 no . . C10 H10B 0.990 no . . C11 H11 1.000 no . . C12 H12 0.950 no . . C13 H13A 0.990 no . . C13 H13B 0.990 no . . C14 H14 0.950 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C17 H17 0.950 no . . C19 H19A 0.990 no . . C19 H19B 0.990 no . . C22 H22 0.950 no . . C24 H24 0.950 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C28 H28 0.950 no . . C29 H29A 0.980 no . . C29 H29B 0.980 no . . C29 H29C 0.980 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C4 S1 C22 91.40(14) yes . . . C15 O8 C29 117.7(3) yes . . . C21 N2 B33 123.8(3) yes . . . C10 N3 C11 113.7(2) yes . . . C10 N3 C19 109.5(2) yes . . . C11 N3 C19 109.76(19) yes . . . C23 N5 B33 123.2(3) yes . . . S1 C4 C9 111.2(2) yes . . . S1 C4 C16 124.5(2) yes . . . C9 C4 C16 124.3(3) yes . . . C12 C6 C15 118.9(3) yes . . . C12 C7 C13 122.1(3) yes . . . C12 C7 C17 117.3(3) yes . . . C13 C7 C17 120.3(3) yes . . . C4 C9 C10 121.0(3) yes . . . C4 C9 C24 113.1(3) yes . . . C10 C9 C24 125.9(3) yes . . . N3 C10 C9 109.9(2) yes . . . N3 C11 C13 112.5(2) yes . . . N3 C11 B33 108.3(2) yes . . . C13 C11 B33 108.7(3) yes . . . C6 C12 C7 122.0(3) yes . . . C7 C13 C11 109.2(2) yes . . . C15 C14 C17 119.3(3) yes . . . O8 C15 C6 125.1(3) yes . . . O8 C15 C14 114.6(3) yes . . . C6 C15 C14 120.3(3) yes . . . C4 C16 C19 108.4(3) yes . . . C7 C17 C14 122.1(3) yes . . . C21 C18 C23 122.0(3) yes . . . C21 C18 C27 119.1(3) yes . . . C23 C18 C27 119.0(3) yes . . . N3 C19 C16 111.2(2) yes . . . N2 C21 C18 117.2(3) yes . . . N2 C21 C25 122.2(3) yes . . . C18 C21 C25 120.6(3) yes . . . S1 C22 C24 112.2(3) yes . . . N5 C23 C18 117.5(3) yes . . . N5 C23 C26 121.4(3) yes . . . C18 C23 C26 121.0(3) yes . . . C9 C24 C22 112.1(3) yes . . . C21 C25 C30 119.1(4) yes . . . C23 C26 C28 119.2(4) yes . . . C18 C27 C31 118.3(4) yes . . . C18 C27 C32 118.6(4) yes . . . C31 C27 C32 123.1(4) yes . . . C26 C28 C31 121.8(4) yes . . . C25 C30 C32 121.3(4) yes . . . C27 C31 C28 120.7(4) yes . . . C27 C32 C30 121.3(4) yes . . . N2 B33 N5 116.1(3) yes . . . N2 B33 C11 120.5(3) yes . . . N5 B33 C11 123.3(3) yes . . . C21 N2 H2 118.080 no . . . B33 N2 H2 118.098 no . . . C23 N5 H5 118.401 no . . . B33 N5 H5 118.382 no . . . C12 C6 H6 120.548 no . . . C15 C6 H6 120.553 no . . . N3 C10 H10A 109.677 no . . . N3 C10 H10B 109.669 no . . . C9 C10 H10A 109.685 no . . . C9 C10 H10B 109.681 no . . . H10A C10 H10B 108.179 no . . . N3 C11 H11 109.083 no . . . C13 C11 H11 109.078 no . . . B33 C11 H11 109.082 no . . . C6 C12 H12 118.980 no . . . C7 C12 H12 118.983 no . . . C7 C13 H13A 109.845 no . . . C7 C13 H13B 109.830 no . . . C11 C13 H13A 109.836 no . . . C11 C13 H13B 109.846 no . . . H13A C13 H13B 108.275 no . . . C15 C14 H14 120.366 no . . . C17 C14 H14 120.349 no . . . C4 C16 H16A 110.000 no . . . C4 C16 H16B 110.008 no . . . C19 C16 H16A 110.005 no . . . C19 C16 H16B 110.011 no . . . H16A C16 H16B 108.372 no . . . C7 C17 H17 118.935 no . . . C14 C17 H17 118.939 no . . . N3 C19 H19A 109.393 no . . . N3 C19 H19B 109.396 no . . . C16 C19 H19A 109.391 no . . . C16 C19 H19B 109.403 no . . . H19A C19 H19B 108.004 no . . . S1 C22 H22 123.884 no . . . C24 C22 H22 123.898 no . . . C9 C24 H24 123.952 no . . . C22 C24 H24 123.954 no . . . C21 C25 H25 120.426 no . . . C30 C25 H25 120.436 no . . . C23 C26 H26 120.430 no . . . C28 C26 H26 120.414 no . . . C26 C28 H28 119.097 no . . . C31 C28 H28 119.094 no . . . O8 C29 H29A 109.462 no . . . O8 C29 H29B 109.469 no . . . O8 C29 H29C 109.467 no . . . H29A C29 H29B 109.481 no . . . H29A C29 H29C 109.472 no . . . H29B C29 H29C 109.476 no . . . C25 C30 H30 119.342 no . . . C32 C30 H30 119.347 no . . . C27 C31 H31 119.653 no . . . C28 C31 H31 119.668 no . . . C27 C32 H32 119.362 no . . . C30 C32 H32 119.373 no . . . 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C4 S1 C22 C24 0.84(19) no . . . . C22 S1 C4 C9 -0.22(19) no . . . . C22 S1 C4 C16 177.2(2) no . . . . C29 O8 C15 C6 -5.8(4) no . . . . C29 O8 C15 C14 173.4(3) no . . . . C21 N2 B33 N5 0.4(4) no . . . . C21 N2 B33 C11 -178.8(3) no . . . . B33 N2 C21 C18 1.7(4) no . . . . B33 N2 C21 C25 -176.9(3) no . . . . C10 N3 C11 C13 51.0(3) no . . . . C10 N3 C11 B33 171.15(17) no . . . . C11 N3 C10 C9 175.86(17) no . . . . C10 N3 C19 C16 -70.2(3) no . . . . C19 N3 C10 C9 52.7(3) no . . . . C11 N3 C19 C16 164.28(18) no . . . . C19 N3 C11 C13 173.99(18) no . . . . C19 N3 C11 B33 -65.8(3) no . . . . C23 N5 B33 N2 -3.9(4) no . . . . C23 N5 B33 C11 175.3(3) no . . . . B33 N5 C23 C18 4.9(4) no . . . . B33 N5 C23 C26 -176.2(3) no . . . . S1 C4 C9 C10 178.26(16) no . . . . S1 C4 C9 C24 -0.4(3) no . . . . S1 C4 C16 C19 168.64(17) no . . . . C9 C4 C16 C19 -14.2(4) no . . . . C16 C4 C9 C10 0.8(4) no . . . . C16 C4 C9 C24 -177.9(3) no . . . . C12 C6 C15 O8 -179.8(3) no . . . . C12 C6 C15 C14 1.1(4) no . . . . C15 C6 C12 C7 -0.6(4) no . . . . C12 C7 C13 C11 -110.6(3) no . . . . C13 C7 C12 C6 174.0(2) no . . . . C12 C7 C17 C14 1.7(4) no . . . . C17 C7 C12 C6 -0.8(4) no . . . . C13 C7 C17 C14 -173.1(2) no . . . . C17 C7 C13 C11 64.0(3) no . . . . C4 C9 C10 N3 -19.7(4) no . . . . C4 C9 C24 C22 1.1(3) no . . . . C10 C9 C24 C22 -177.5(2) no . . . . C24 C9 C10 N3 158.8(3) no . . . . N3 C11 C13 C7 172.39(18) no . . . . N3 C11 B33 N2 -42.6(3) no . . . . N3 C11 B33 N5 138.3(3) no . . . . C13 C11 B33 N2 80.0(3) no . . . . C13 C11 B33 N5 -99.1(3) no . . . . B33 C11 C13 C7 52.4(3) no . . . . C15 C14 C17 C7 -1.3(4) no . . . . C17 C14 C15 O8 -179.4(3) no . . . . C17 C14 C15 C6 -0.2(4) no . . . . C4 C16 C19 N3 47.6(3) no . . . . C21 C18 C23 N5 -2.6(4) no . . . . C21 C18 C23 C26 178.6(3) no . . . . C23 C18 C21 N2 -0.5(4) no . . . . C23 C18 C21 C25 178.0(3) no . . . . C21 C18 C27 C31 -179.0(3) no . . . . C21 C18 C27 C32 1.3(4) no . . . . C27 C18 C21 N2 -180.0(3) no . . . . C27 C18 C21 C25 -1.4(4) no . . . . C23 C18 C27 C31 1.5(4) no . . . . C23 C18 C27 C32 -178.1(3) no . . . . C27 C18 C23 N5 176.9(3) no . . . . C27 C18 C23 C26 -2.0(4) no . . . . N2 C21 C25 C30 179.2(3) no . . . . C18 C21 C25 C30 0.7(5) no . . . . S1 C22 C24 C9 -1.2(3) no . . . . N5 C23 C26 C28 -178.1(3) no . . . . C18 C23 C26 C28 0.7(5) no . . . . C21 C25 C30 C32 0.0(5) no . . . . C23 C26 C28 C31 1.1(5) no . . . . C18 C27 C31 C28 0.2(5) no . . . . C18 C27 C32 C30 -0.6(5) no . . . . C31 C27 C32 C30 179.8(3) no . . . . C32 C27 C31 C28 179.8(3) no . . . . C26 C28 C31 C27 -1.6(6) no . . . . C25 C30 C32 C27 -0.1(6) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N2 N3 2.944(3) no . . N2 C13 3.301(4) no . . N2 C19 3.389(4) no . . N2 C23 2.817(4) no . . N3 C4 2.768(4) no . . N5 C7 3.262(4) no . . N5 C13 3.512(4) no . . N5 C17 3.434(4) no . . N5 C21 2.822(4) no . . C6 C17 2.770(4) no . . C6 C29 2.856(5) no . . C7 C15 2.806(4) no . . C7 B33 2.869(4) no . . C9 C19 2.783(4) no . . C10 C13 2.934(4) no . . C10 C16 2.991(4) no . . C11 C12 3.519(4) no . . C11 C17 3.079(4) no . . C12 C14 2.764(4) no . . C12 B33 3.370(4) no . . C17 B33 3.497(4) no . . C18 C28 2.803(6) no . . C18 C30 2.798(5) no . . C18 B33 2.841(5) no . . C19 B33 2.948(5) no . . C21 C32 2.801(5) no . . C23 C31 2.797(5) no . . C25 C27 2.829(5) no . . C26 C27 2.827(5) no . . O8 N2 3.155(3) no . 1_455 O8 C25 3.594(4) no . 1_455 N2 O8 3.155(3) no . 1_655 N3 C14 3.503(4) no . 1_655 C6 C30 3.528(5) no . 2_466 C14 N3 3.503(4) no . 1_455 C18 C22 3.583(4) no . 3_746 C18 C24 3.578(4) no . 3_746 C22 C18 3.583(4) no . 3_756 C22 C27 3.494(5) no . 3_756 C24 C18 3.578(4) no . 3_756 C25 O8 3.594(4) no . 1_655 C27 C22 3.494(5) no . 3_746 C30 C6 3.528(5) no . 2_566 S1 H16A 3.0127 no . . S1 H16B 3.1591 no . . S1 H24 3.4810 no . . O8 H6 2.6865 no . . O8 H14 2.4932 no . . N2 H5 3.2008 no . . N2 H11 3.3933 no . . N2 H13B 3.1037 no . . N2 H19A 2.8955 no . . N2 H25 2.6276 no . . N3 H2 2.6701 no . . N3 H13A 2.7936 no . . N3 H13B 2.6870 no . . N3 H16A 3.3147 no . . N3 H16B 2.7792 no . . N5 H2 3.2003 no . . N5 H11 2.7319 no . . N5 H19A 3.1859 no . . N5 H26 2.6325 no . . C4 H10A 3.0294 no . . C4 H10B 3.2313 no . . C4 H19A 3.2999 no . . C4 H19B 2.7436 no . . C4 H22 3.4058 no . . C4 H24 3.2179 no . . C6 H14 3.2674 no . . C6 H29B 2.7615 no . . C6 H29C 2.8187 no . . C7 H5 3.2460 no . . C7 H6 3.2934 no . . C7 H11 2.7390 no . . C7 H14 3.2802 no . . C9 H16A 3.2220 no . . C9 H16B 3.0813 no . . C9 H19B 2.9456 no . . C9 H22 3.2139 no . . C10 H11 2.7685 no . . C10 H13A 2.6848 no . . C10 H13B 3.0962 no . . C10 H16B 3.5154 no . . C10 H19A 3.2592 no . . C10 H19B 2.5368 no . . C10 H24 2.8816 no . . C11 H2 2.7044 no . . C11 H5 2.7692 no . . C11 H10A 2.6591 no . . C11 H10B 2.7181 no . . C11 H17 2.9881 no . . C11 H19A 2.5043 no . . C11 H19B 2.7368 no . . C12 H13A 3.2175 no . . C12 H13B 2.6106 no . . C12 H17 3.2324 no . . C13 H2 3.2551 no . . C13 H10A 3.1400 no . . C13 H10B 2.6137 no . . C13 H12 2.6982 no . . C13 H17 2.6603 no . . C14 H5 3.4814 no . . C14 H6 3.2697 no . . C15 H12 3.2504 no . . C15 H17 3.2517 no . . C15 H29A 3.2244 no . . C15 H29B 2.6447 no . . C15 H29C 2.6403 no . . C16 H10A 3.4519 no . . C17 H5 3.0602 no . . C17 H11 2.8394 no . . C17 H12 3.2325 no . . C17 H13A 2.7560 no . . C17 H13B 3.3244 no . . C18 H2 3.2047 no . . C18 H5 3.2022 no . . C18 H25 3.2995 no . . C18 H26 3.2998 no . . C18 H31 3.3172 no . . C18 H32 3.3005 no . . C19 H2 3.2890 no . . C19 H10A 2.6686 no . . C19 H10B 3.2668 no . . C19 H11 2.5710 no . . C21 H30 3.2671 no . . C23 H28 3.2615 no . . C24 H10A 3.0138 no . . C24 H10B 2.7828 no . . C25 H2 2.5753 no . . C25 H32 3.2808 no . . C26 H5 2.5837 no . . C26 H31 3.2666 no . . C27 H28 3.2758 no . . C27 H30 3.2615 no . . C29 H6 2.5721 no . . C31 H26 3.2651 no . . C31 H32 2.6740 no . . C32 H25 3.2782 no . . C32 H31 2.6861 no . . B33 H12 3.4968 no . . B33 H13A 3.4139 no . . B33 H13B 2.7972 no . . B33 H19A 2.4716 no . . B33 H19B 3.4875 no . . H2 H13B 2.8561 no . . H2 H16B 3.3926 no . . H2 H19A 3.0131 no . . H2 H25 2.4428 no . . H5 H11 2.5334 no . . H5 H17 3.1952 no . . H5 H19A 3.4298 no . . H5 H26 2.4477 no . . H6 H12 2.3424 no . . H6 H29A 3.5429 no . . H6 H29B 2.2987 no . . H6 H29C 2.4231 no . . H10A H11 2.5784 no . . H10A H13A 2.7070 no . . H10A H13B 3.5643 no . . H10A H19A 3.5034 no . . H10A H19B 2.4190 no . . H10A H24 3.1541 no . . H10B H11 3.1479 no . . H10B H13A 2.2265 no . . H10B H13B 2.6027 no . . H10B H19B 3.4787 no . . H10B H24 2.7707 no . . H11 H13A 2.3709 no . . H11 H13B 2.8985 no . . H11 H17 2.4859 no . . H11 H19A 2.6437 no . . H11 H19B 2.5141 no . . H12 H13A 3.4195 no . . H12 H13B 2.4004 no . . H13A H17 2.6462 no . . H13B H17 3.5981 no . . H14 H17 2.3251 no . . H16A H19A 2.4410 no . . H16A H19B 2.3098 no . . H16B H19A 2.3155 no . . H16B H19B 2.8651 no . . H22 H24 2.4211 no . . H25 H30 2.3706 no . . H26 H28 2.3456 no . . H28 H31 2.2920 no . . H30 H32 2.2916 no . . H31 H32 2.5235 no . . S1 H11 3.1179 no . 1_655 S1 H12 3.4425 no . 3_746 S1 H17 3.0971 no . 1_655 S1 H30 3.0944 no . 4_765 S1 H31 3.4419 no . 4_665 O8 H2 2.4736 no . 1_455 O8 H13B 3.1354 no . 1_455 O8 H16A 2.8310 no . 3_656 O8 H25 3.0084 no . 1_455 N2 H14 3.4567 no . 1_655 N2 H24 3.4220 no . 3_746 N3 H14 2.5706 no . 1_655 N5 H13A 3.4111 no . 3_646 C4 H14 3.2952 no . 1_655 C4 H17 3.0379 no . 1_655 C4 H31 3.4586 no . 4_665 C6 H19B 3.4216 no . 3_656 C6 H29A 3.4139 no . 2_566 C6 H29B 3.5345 no . 2_566 C6 H30 3.4836 no . 2_466 C9 H14 2.9721 no . 1_655 C9 H17 2.9474 no . 1_655 C9 H31 3.1297 no . 4_665 C9 H32 3.5445 no . 4_665 C10 H14 2.8214 no . 1_655 C10 H26 3.2719 no . 3_656 C10 H32 3.4883 no . 4_665 C11 H14 3.4918 no . 1_655 C12 H30 3.5837 no . 2_466 C13 H14 3.5951 no . 1_655 C13 H16A 3.3897 no . 3_756 C13 H16B 3.5993 no . 3_756 C14 H2 3.1378 no . 1_455 C14 H10B 3.4236 no . 1_455 C14 H16A 2.8834 no . 3_656 C14 H19A 3.2220 no . 3_656 C14 H19B 3.4310 no . 3_656 C15 H2 3.1714 no . 1_455 C15 H16A 2.9328 no . 3_656 C15 H19B 3.3392 no . 3_656 C15 H25 3.5591 no . 1_455 C16 H10B 3.4577 no . 3_746 C16 H13B 3.2135 no . 3_746 C16 H14 3.5334 no . 1_655 C16 H14 3.5133 no . 3_646 C17 H19A 3.1284 no . 3_656 C17 H19B 3.5942 no . 3_656 C18 H22 2.9984 no . 3_746 C18 H24 2.9915 no . 3_746 C18 H29C 3.1225 no . 2_566 C19 H14 3.5696 no . 1_655 C21 H24 2.8162 no . 3_746 C22 H17 2.8875 no . 1_655 C22 H28 3.5630 no . 4_665 C22 H30 3.4745 no . 4_765 C22 H31 2.8752 no . 4_665 C23 H22 3.2147 no . 3_746 C24 H17 2.8765 no . 1_655 C24 H31 2.7593 no . 4_665 C25 H6 3.0584 no . 2_566 C25 H24 2.9772 no . 3_746 C25 H26 3.4215 no . 1_655 C25 H28 3.4430 no . 1_655 C25 H29B 3.4750 no . 1_655 C26 H10A 3.2469 no . 3_646 C26 H10B 3.4521 no . 3_646 C26 H13A 3.5473 no . 3_646 C26 H22 3.2685 no . 3_746 C26 H25 3.2386 no . 1_455 C27 H22 2.7729 no . 3_746 C27 H24 3.3345 no . 3_746 C27 H29C 2.7948 no . 2_566 C28 H10A 3.3964 no . 3_646 C28 H22 3.0779 no . 3_746 C28 H25 3.4565 no . 1_455 C28 H30 3.4175 no . 1_455 C28 H32 3.3407 no . 2_456 C29 H2 3.4894 no . 1_455 C29 H6 3.3708 no . 2_466 C29 H25 3.2738 no . 1_455 C30 H6 2.8648 no . 2_566 C30 H24 3.2939 no . 3_746 C30 H28 3.2161 no . 1_655 C30 H29C 3.5248 no . 2_566 C31 H22 2.8216 no . 3_746 C31 H29C 3.2447 no . 2_566 C32 H6 3.3240 no . 2_566 C32 H22 3.4724 no . 3_746 C32 H24 3.4564 no . 3_746 C32 H28 3.3858 no . 2_556 C32 H29C 3.0436 no . 2_566 H2 O8 2.4736 no . 1_655 H2 C14 3.1378 no . 1_655 H2 C15 3.1714 no . 1_655 H2 C29 3.4894 no . 1_655 H2 H14 2.6332 no . 1_655 H2 H29A 3.4824 no . 1_655 H5 H13A 2.9724 no . 3_646 H5 H16B 3.0585 no . 1_455 H6 C25 3.0584 no . 2_466 H6 C29 3.3708 no . 2_566 H6 C30 2.8648 no . 2_466 H6 C32 3.3240 no . 2_466 H6 H25 3.3068 no . 2_466 H6 H29A 2.8107 no . 2_566 H6 H29B 3.0323 no . 2_566 H6 H30 3.0002 no . 2_466 H10A C26 3.2469 no . 3_656 H10A C28 3.3964 no . 3_656 H10A H26 2.9286 no . 3_656 H10A H28 3.2020 no . 3_656 H10A H32 2.7002 no . 4_665 H10B C14 3.4236 no . 1_655 H10B C16 3.4577 no . 3_756 H10B C26 3.4521 no . 3_656 H10B H14 2.6108 no . 1_655 H10B H16A 3.1747 no . 3_756 H10B H16B 2.8768 no . 3_756 H10B H26 2.7510 no . 3_656 H11 S1 3.1179 no . 1_455 H12 S1 3.4425 no . 3_756 H12 H29A 3.1132 no . 1_655 H12 H29B 3.2208 no . 2_566 H12 H30 3.1811 no . 2_466 H13A N5 3.4111 no . 3_656 H13A C26 3.5473 no . 3_656 H13A H5 2.9724 no . 3_656 H13A H16A 3.4123 no . 3_756 H13A H16B 3.1654 no . 3_756 H13A H26 3.1821 no . 3_656 H13B O8 3.1354 no . 1_655 H13B C16 3.2135 no . 3_756 H13B H14 2.9542 no . 1_655 H13B H16A 2.5307 no . 3_756 H13B H16B 3.0840 no . 3_756 H14 N2 3.4567 no . 1_455 H14 N3 2.5706 no . 1_455 H14 C4 3.2952 no . 1_455 H14 C9 2.9721 no . 1_455 H14 C10 2.8214 no . 1_455 H14 C11 3.4918 no . 1_455 H14 C13 3.5951 no . 1_455 H14 C16 3.5334 no . 1_455 H14 C16 3.5133 no . 3_656 H14 C19 3.5696 no . 1_455 H14 H2 2.6332 no . 1_455 H14 H10B 2.6108 no . 1_455 H14 H13B 2.9542 no . 1_455 H14 H16A 2.7560 no . 3_656 H14 H16B 3.2347 no . 1_455 H14 H19A 3.4252 no . 3_656 H16A O8 2.8310 no . 3_646 H16A C13 3.3897 no . 3_746 H16A C14 2.8834 no . 3_646 H16A C15 2.9328 no . 3_646 H16A H10B 3.1747 no . 3_746 H16A H13A 3.4123 no . 3_746 H16A H13B 2.5307 no . 3_746 H16A H14 2.7560 no . 3_646 H16A H29C 3.4210 no . 3_646 H16B C13 3.5993 no . 3_746 H16B H5 3.0585 no . 1_655 H16B H10B 2.8768 no . 3_746 H16B H13A 3.1654 no . 3_746 H16B H13B 3.0841 no . 3_746 H16B H14 3.2347 no . 1_655 H16B H26 3.2687 no . 1_655 H17 S1 3.0971 no . 1_455 H17 C4 3.0379 no . 1_455 H17 C9 2.9474 no . 1_455 H17 C22 2.8875 no . 1_455 H17 C24 2.8765 no . 1_455 H17 H19A 3.2536 no . 3_656 H17 H22 3.3585 no . 1_455 H17 H24 3.3557 no . 1_455 H19A C14 3.2220 no . 3_646 H19A C17 3.1284 no . 3_646 H19A H14 3.4252 no . 3_646 H19A H17 3.2536 no . 3_646 H19B C6 3.4216 no . 3_646 H19B C14 3.4310 no . 3_646 H19B C15 3.3392 no . 3_646 H19B C17 3.5942 no . 3_646 H19B H32 3.1207 no . 4_665 H22 C18 2.9984 no . 3_756 H22 C23 3.2147 no . 3_756 H22 C26 3.2685 no . 3_756 H22 C27 2.7729 no . 3_756 H22 C28 3.0779 no . 3_756 H22 C31 2.8216 no . 3_756 H22 C32 3.4724 no . 3_756 H22 H17 3.3585 no . 1_655 H22 H28 3.3420 no . 4_665 H22 H30 3.2505 no . 4_765 H22 H31 3.2640 no . 3_756 H22 H31 3.2293 no . 4_665 H22 H32 3.5737 no . 4_765 H24 N2 3.4220 no . 3_756 H24 C18 2.9915 no . 3_756 H24 C21 2.8162 no . 3_756 H24 C25 2.9772 no . 3_756 H24 C27 3.3345 no . 3_756 H24 C30 3.2939 no . 3_756 H24 C32 3.4564 no . 3_756 H24 H17 3.3557 no . 1_655 H24 H25 3.4232 no . 3_756 H24 H26 3.2733 no . 3_656 H24 H28 3.3830 no . 3_656 H24 H31 3.0287 no . 4_665 H25 O8 3.0084 no . 1_655 H25 C15 3.5591 no . 1_655 H25 C26 3.2386 no . 1_655 H25 C28 3.4565 no . 1_655 H25 C29 3.2738 no . 1_655 H25 H6 3.3068 no . 2_566 H25 H24 3.4232 no . 3_746 H25 H26 2.9069 no . 1_655 H25 H28 3.2767 no . 1_655 H25 H29A 3.3795 no . 1_655 H25 H29B 2.8919 no . 1_655 H26 C10 3.2719 no . 3_646 H26 C25 3.4215 no . 1_455 H26 H10A 2.9286 no . 3_646 H26 H10B 2.7510 no . 3_646 H26 H13A 3.1821 no . 3_646 H26 H16B 3.2687 no . 1_455 H26 H24 3.2733 no . 3_646 H26 H25 2.9069 no . 1_455 H28 C22 3.5630 no . 4_664 H28 C25 3.4430 no . 1_455 H28 C30 3.2161 no . 1_455 H28 C32 3.3858 no . 2_456 H28 H10A 3.2020 no . 3_646 H28 H22 3.3420 no . 4_664 H28 H24 3.3830 no . 3_646 H28 H25 3.2767 no . 1_455 H28 H30 2.8567 no . 1_455 H28 H31 3.2062 no . 2_456 H28 H32 2.8677 no . 2_456 H29A C6 3.4139 no . 2_466 H29A H2 3.4824 no . 1_455 H29A H6 2.8107 no . 2_466 H29A H12 3.1132 no . 1_455 H29A H25 3.3795 no . 1_455 H29A H29B 2.9807 no . 2_466 H29B C6 3.5345 no . 2_466 H29B C25 3.4750 no . 1_455 H29B H6 3.0323 no . 2_466 H29B H12 3.2208 no . 2_466 H29B H25 2.8919 no . 1_455 H29B H29A 2.9807 no . 2_566 H29C C18 3.1225 no . 2_466 H29C C27 2.7948 no . 2_466 H29C C30 3.5248 no . 2_466 H29C C31 3.2447 no . 2_466 H29C C32 3.0436 no . 2_466 H29C H16A 3.4210 no . 3_656 H29C H31 3.5886 no . 2_466 H29C H32 3.4051 no . 2_466 H30 S1 3.0944 no . 4_764 H30 C6 3.4836 no . 2_566 H30 C12 3.5837 no . 2_566 H30 C22 3.4745 no . 4_764 H30 C28 3.4175 no . 1_655 H30 H6 3.0002 no . 2_566 H30 H12 3.1811 no . 2_566 H30 H22 3.2505 no . 4_764 H30 H28 2.8567 no . 1_655 H31 S1 3.4419 no . 4_664 H31 C4 3.4586 no . 4_664 H31 C9 3.1297 no . 4_664 H31 C22 2.8752 no . 4_664 H31 C24 2.7593 no . 4_664 H31 H22 3.2640 no . 3_746 H31 H22 3.2293 no . 4_664 H31 H24 3.0287 no . 4_664 H31 H28 3.2062 no . 2_556 H31 H29C 3.5886 no . 2_566 H31 H32 3.5955 no . 2_456 H32 C9 3.5445 no . 4_664 H32 C10 3.4883 no . 4_664 H32 C28 3.3407 no . 2_556 H32 H10A 2.7002 no . 4_664 H32 H19B 3.1207 no . 4_664 H32 H22 3.5737 no . 4_764 H32 H28 2.8677 no . 2_556 H32 H29C 3.4051 no . 2_566 H32 H31 3.5955 no . 2_556 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================