data_General _audit_creation_date 2014-11-05 _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. Altomare, A., Burla, M., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A., Polidori, G., and Spagna, R. (1999). J. Appl. Cryst., 32, 115-119. SIR97 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. 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_SX363b-01 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C57 H56 F3 K O13 S' _chemical_formula_moiety 'C57 H56 F3 K O13 S' _chemical_formula_weight 1077.22 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # 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 8.7281(6) _cell_length_b 10.9864(7) _cell_length_c 59.242(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 5680.7(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 21052 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 68.30 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.259 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256.00 _exptl_absorpt_coefficient_mu 1.761 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.628 _exptl_absorpt_correction_T_max 0.965 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku Saturn724+' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 5.814 _diffrn_reflns_number 25968 _diffrn_reflns_av_R_equivalents 0.0668 _diffrn_reflns_theta_max 67.80 _diffrn_reflns_theta_full 67.81 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_limit_l_max 70 _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 9873 _reflns_number_gt 8147 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1020 _refine_ls_wR_factor_ref 0.2830 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9873 _refine_ls_number_parameters 325 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1578P)^2^+11.3885P] 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 1.320 _refine_diff_density_min -1.440 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 4121 Friedel Pairs' _refine_ls_abs_structure_Flack 0.96(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 ; 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) ; 'F' 'F' 0.0727 0.0534 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'K' 'K' 0.3868 1.0657 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.3331 0.5567 ; 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 K1 K 0.01992(16) 0.27697(13) 0.61540(2) 0.0349(4) Uiso 1.0 4 d . . . S2 S 0.5264(3) 0.70274(18) 0.59758(3) 0.0474(5) Uiso 1.0 4 d . . . F10 F 0.5037(6) 0.7037(4) 0.55340(7) 0.0540(11) Uiso 1.0 4 d . . . F12 F 0.5833(6) 0.8719(5) 0.56740(8) 0.0526(11) Uiso 1.0 4 d . . . F82 F 0.7351(6) 0.7166(5) 0.56576(8) 0.0601(12) Uiso 1.0 4 d . . . O3 O -0.1976(5) 0.2282(4) 0.58198(7) 0.0324(9) Uiso 1.0 4 d . . . O4 O 0.0180(5) 0.2230(4) 0.68754(7) 0.0337(10) Uiso 1.0 4 d . . . O6 O 0.3575(6) 0.4004(4) 0.66615(7) 0.0332(10) Uiso 1.0 4 d . . . O7 O 0.1374(6) 0.0538(4) 0.62554(7) 0.0337(10) Uiso 1.0 4 d . . . O8 O 0.3539(5) 0.2424(4) 0.62483(7) 0.0324(10) Uiso 1.0 4 d . . . O9 O 0.6383(9) 0.7568(7) 0.61218(12) 0.0762(19) Uiso 1.0 4 d . . . O11 O -0.1757(6) 0.3097(5) 0.65190(7) 0.0346(10) Uiso 1.0 4 d . . . O14 O 0.1474(6) 0.2549(5) 0.57486(8) 0.0474(12) Uiso 1.0 4 d . . . O15 O 0.5775(7) 0.7271(6) 0.68123(9) 0.0526(13) Uiso 1.0 4 d . . . O21 O 0.8029(7) 0.8209(6) 0.68721(10) 0.0569(14) Uiso 1.0 4 d . . . O30 O 0.1359(8) 0.4803(6) 0.59162(10) 0.0600(15) Uiso 1.0 4 d . . . O33 O -0.0319(7) 0.5101(5) 0.63071(8) 0.0477(12) Uiso 1.0 4 d . . . O53 O -0.1663(5) 0.0613(4) 0.61750(7) 0.0318(10) Uiso 1.0 4 d . . . O55 O 0.5314(8) 0.5743(6) 0.59610(10) 0.0586(14) Uiso 1.0 4 d . . . O62 O 0.3776(9) 0.7549(8) 0.59906(13) 0.082(2) Uiso 1.0 4 d . . . C5 C -0.0287(8) 0.6382(6) 0.72701(10) 0.0328(13) Uiso 1.0 4 d . . . C13 C -0.1890(8) 0.2825(6) 0.56061(10) 0.0313(13) Uiso 1.0 4 d . . . C16 C 0.2182(7) 0.4001(6) 0.69975(9) 0.0273(12) Uiso 1.0 4 d . . . C17 C 0.0742(7) 0.5817(6) 0.71173(10) 0.0289(13) Uiso 1.0 4 d . . . C19 C 0.4409(8) 0.1060(6) 0.71205(10) 0.0320(14) Uiso 1.0 4 d . . . C20 C -0.3079(8) 0.0811(7) 0.60693(11) 0.0344(14) Uiso 1.0 4 d . . . C22 C -0.0792(8) 0.5775(6) 0.74606(11) 0.0331(14) Uiso 1.0 4 d . . . C23 C -0.0930(7) 0.2357(6) 0.54441(10) 0.0309(13) Uiso 1.0 4 d . . . C24 C 0.2866(8) 0.0378(6) 0.63455(11) 0.0336(14) Uiso 1.0 4 d . . . C25 C 0.4034(7) 0.2309(6) 0.71127(10) 0.0305(13) Uiso 1.0 4 d . . . C26 C 0.0591(8) -0.0578(7) 0.62207(11) 0.0350(14) Uiso 1.0 4 d . . . C27 C 0.1539(7) 0.1809(6) 0.69551(10) 0.0280(13) Uiso 1.0 4 d . . . C28 C 0.2200(8) 0.5858(6) 0.67712(11) 0.0340(14) Uiso 1.0 4 d . . . C29 C -0.0865(8) 0.3000(6) 0.52300(10) 0.0326(14) Uiso 1.0 4 d . . . C31 C 0.4454(8) 0.3466(6) 0.62923(10) 0.0304(13) Uiso 1.0 4 d . . . C32 C 0.3698(8) 0.4439(7) 0.64327(10) 0.0341(14) Uiso 1.0 4 d . . . C34 C 0.1267(8) 0.6409(7) 0.69200(10) 0.0347(14) Uiso 1.0 4 d . . . C35 C -0.2147(8) 0.2144(7) 0.66716(11) 0.0375(15) Uiso 1.0 4 d . . . C36 C -0.1674(9) 0.4673(7) 0.49861(11) 0.0401(16) Uiso 1.0 4 d . . . C37 C -0.2785(8) 0.3860(7) 0.55754(11) 0.0369(15) Uiso 1.0 4 d . . . C38 C 0.3305(8) 0.0193(7) 0.70418(11) 0.0352(14) Uiso 1.0 4 d . . . C39 C -0.0803(8) 0.1436(6) 0.67517(11) 0.0325(14) Uiso 1.0 4 d . . . C40 C -0.0790(8) -0.0355(7) 0.60752(11) 0.0340(14) Uiso 1.0 4 d . . . C41 C 0.1908(8) 0.0559(6) 0.69614(10) 0.0325(14) Uiso 1.0 4 d . . . C42 C 0.2661(8) 0.4630(6) 0.68059(10) 0.0298(13) Uiso 1.0 4 d . . . C43 C 0.0094(8) 0.1299(6) 0.54913(10) 0.0339(14) Uiso 1.0 4 d . . . C44 C -0.0248(8) 0.4592(6) 0.75048(10) 0.0327(13) Uiso 1.0 4 d . . . C45 C -0.2968(8) 0.1238(6) 0.58262(11) 0.0353(14) Uiso 1.0 4 d . . . C46 C 0.1227(7) 0.4599(6) 0.71581(10) 0.0275(12) Uiso 1.0 4 d . . . C47 C 0.0131(8) 0.2601(7) 0.50540(10) 0.0363(14) Uiso 1.0 4 d . . . C48 C 0.6501(9) 0.2788(8) 0.72771(12) 0.0457(17) Uiso 1.0 4 d . . . C49 C 0.2577(7) 0.2673(6) 0.70237(10) 0.0288(13) Uiso 1.0 4 d . . . C50 C 0.3457(9) 0.1591(7) 0.64299(11) 0.0378(15) Uiso 1.0 4 d . . . C51 C 0.5910(9) 0.7523(7) 0.56931(12) 0.0407(16) Uiso 1.0 4 d . . . C52 C 0.1297(9) 0.1451(7) 0.56412(11) 0.0379(15) Uiso 1.0 4 d . . . C54 C 0.5110(8) 0.3156(7) 0.71941(11) 0.0367(14) Uiso 1.0 4 d . . . C56 C -0.0730(9) 0.4261(7) 0.48215(12) 0.0385(15) Uiso 1.0 4 d . . . C57 C -0.0136(9) 0.0130(7) 0.53911(11) 0.0393(15) Uiso 1.0 4 d . . . C58 C -0.2717(9) 0.4458(7) 0.53706(11) 0.0379(15) Uiso 1.0 4 d . . . C59 C 0.6811(9) 0.8137(7) 0.67703(12) 0.0443(17) Uiso 1.0 4 d . . . C60 C 0.0731(8) 0.4008(6) 0.73577(10) 0.0309(13) Uiso 1.0 4 d . . . C61 C -0.1771(8) 0.4054(7) 0.51966(11) 0.0358(15) Uiso 1.0 4 d . . . C63 C 0.0878(10) -0.0840(8) 0.54538(13) 0.0472(18) Uiso 1.0 4 d . . . C64 C 0.0183(9) 0.3223(7) 0.48547(12) 0.0416(16) Uiso 1.0 4 d . . . C65 C 0.2259(10) 0.0476(8) 0.57005(13) 0.0467(17) Uiso 1.0 4 d . . . C66 C 0.6083(10) 0.6398(8) 0.69891(13) 0.0493(19) Uiso 1.0 4 d . . . C67 C 0.5857(9) 0.0686(8) 0.72049(12) 0.0444(17) Uiso 1.0 4 d . . . C68 C 0.6294(11) 0.8981(9) 0.65944(14) 0.053(2) Uiso 1.0 4 d . . . C69 C -0.1612(10) 0.5218(8) 0.64445(13) 0.0486(18) Uiso 1.0 4 d . . . C70 C 0.6851(10) 0.1532(8) 0.72812(13) 0.0470(18) Uiso 1.0 4 d . . . C71 C -0.1625(10) 0.4248(8) 0.66222(13) 0.0466(17) Uiso 1.0 4 d . . . C72 C 0.2025(11) -0.0624(8) 0.56109(14) 0.0527(19) Uiso 1.0 4 d . . . C73 C -0.1311(10) -0.0104(8) 0.52339(13) 0.0478(18) Uiso 1.0 4 d . . . C74 C 0.0643(12) -0.1983(10) 0.53485(16) 0.062(3) Uiso 1.0 4 d . . . C75 C 0.2551(13) 0.3408(10) 0.56678(18) 0.071(3) Uiso 1.0 4 d . . . C76 C 0.5496(11) 0.6801(9) 0.72110(15) 0.059(3) Uiso 1.0 4 d . . . C77 C -0.0403(13) -0.2197(10) 0.52002(17) 0.069(3) Uiso 1.0 4 d . . . C78 C 0.0528(14) 0.5843(12) 0.5958(2) 0.079(3) Uiso 1.0 4 d . . . C79 C -0.0057(19) 0.6073(16) 0.6162(3) 0.112(5) Uiso 1.0 4 d . . . C80 C -0.1473(13) -0.1241(10) 0.51361(17) 0.065(3) Uiso 1.0 4 d . . . C81 C 0.2050(15) 0.4615(11) 0.57084(19) 0.078(3) Uiso 1.0 4 d . . . H5 H -0.0633 0.7187 0.7241 0.0393 Uiso 1.0 4 calc R . . H20A H -0.3654 0.1427 0.6157 0.0412 Uiso 1.0 4 calc R . . H20B H -0.3674 0.0045 0.6073 0.0412 Uiso 1.0 4 calc R . . H22 H -0.1498 0.6153 0.7561 0.0398 Uiso 1.0 4 calc R . . H24A H 0.3559 0.0056 0.6227 0.0403 Uiso 1.0 4 calc R . . H24B H 0.2835 -0.0215 0.6471 0.0403 Uiso 1.0 4 calc R . . H26A H 0.0270 -0.0922 0.6368 0.0421 Uiso 1.0 4 calc R . . H26B H 0.1281 -0.1170 0.6146 0.0421 Uiso 1.0 4 calc R . . H28 H 0.2552 0.6290 0.6642 0.0408 Uiso 1.0 4 calc R . . H31A H 0.4761 0.3828 0.6146 0.0365 Uiso 1.0 4 calc R . . H31B H 0.5399 0.3200 0.6370 0.0365 Uiso 1.0 4 calc R . . H32A H 0.4317 0.5194 0.6429 0.0409 Uiso 1.0 4 calc R . . H32B H 0.2667 0.4623 0.6372 0.0409 Uiso 1.0 4 calc R . . H34 H 0.0951 0.7222 0.6892 0.0417 Uiso 1.0 4 calc R . . H35A H -0.2872 0.1583 0.6596 0.0450 Uiso 1.0 4 calc R . . H35B H -0.2677 0.2500 0.6804 0.0450 Uiso 1.0 4 calc R . . H36 H -0.2278 0.5380 0.4961 0.0482 Uiso 1.0 4 calc R . . H37 H -0.3429 0.4149 0.5693 0.0443 Uiso 1.0 4 calc R . . H38 H 0.3546 -0.0650 0.7046 0.0422 Uiso 1.0 4 calc R . . H39A H -0.1147 0.0758 0.6850 0.0391 Uiso 1.0 4 calc R . . H39B H -0.0245 0.1087 0.6621 0.0391 Uiso 1.0 4 calc R . . H40A H -0.0467 -0.0125 0.5921 0.0408 Uiso 1.0 4 calc R . . H40B H -0.1420 -0.1102 0.6066 0.0408 Uiso 1.0 4 calc R . . H41 H 0.1189 -0.0028 0.6910 0.0390 Uiso 1.0 4 calc R . . H44 H -0.0563 0.4188 0.7639 0.0392 Uiso 1.0 4 calc R . . H45A H -0.2546 0.0580 0.5730 0.0423 Uiso 1.0 4 calc R . . H45B H -0.3996 0.1457 0.5769 0.0423 Uiso 1.0 4 calc R . . H47 H 0.0758 0.1904 0.5075 0.0436 Uiso 1.0 4 calc R . . H48 H 0.7219 0.3368 0.7331 0.0549 Uiso 1.0 4 calc R . . H50A H 0.2763 0.1911 0.6548 0.0454 Uiso 1.0 4 calc R . . H50B H 0.4486 0.1484 0.6497 0.0454 Uiso 1.0 4 calc R . . H54 H 0.4867 0.3999 0.7191 0.0441 Uiso 1.0 4 calc R . . H56 H -0.0683 0.4681 0.4682 0.0462 Uiso 1.0 4 calc R . . H58 H -0.3331 0.5162 0.5348 0.0455 Uiso 1.0 4 calc R . . H60A H 0.0229 0.3239 0.7312 0.0371 Uiso 1.0 4 calc R . . H60B H 0.1659 0.3782 0.7444 0.0371 Uiso 1.0 4 calc R . . H64 H 0.0843 0.2952 0.4738 0.0499 Uiso 1.0 4 calc R . . H65 H 0.3074 0.0599 0.5804 0.0560 Uiso 1.0 4 calc R . . H66A H 0.7203 0.6266 0.7000 0.0592 Uiso 1.0 4 calc R . . H66B H 0.5602 0.5610 0.6949 0.0592 Uiso 1.0 4 calc R . . H67 H 0.6124 -0.0153 0.7208 0.0533 Uiso 1.0 4 calc R . . H68A H 0.7017 0.8964 0.6468 0.0640 Uiso 1.0 4 calc R . . H68B H 0.6243 0.9807 0.6656 0.0640 Uiso 1.0 4 calc R . . H68C H 0.5276 0.8736 0.6541 0.0640 Uiso 1.0 4 calc R . . H69A H -0.2549 0.5153 0.6351 0.0584 Uiso 1.0 4 calc R . . H69B H -0.1610 0.6029 0.6517 0.0584 Uiso 1.0 4 calc R . . H70 H 0.7814 0.1277 0.7339 0.0564 Uiso 1.0 4 calc R . . H71A H -0.0667 0.4285 0.6711 0.0559 Uiso 1.0 4 calc R . . H71B H -0.2498 0.4380 0.6726 0.0559 Uiso 1.0 4 calc R . . H72 H 0.2664 -0.1279 0.5656 0.0632 Uiso 1.0 4 calc R . . H73 H -0.2003 0.0528 0.5194 0.0574 Uiso 1.0 4 calc R . . H74 H 0.1300 -0.2635 0.5390 0.0746 Uiso 1.0 4 calc R . . H75A H 0.3548 0.3276 0.5744 0.0851 Uiso 1.0 4 calc R . . H75B H 0.2702 0.3289 0.5504 0.0851 Uiso 1.0 4 calc R . . H76A H 0.4394 0.6961 0.7200 0.0708 Uiso 1.0 4 calc R . . H76B H 0.6027 0.7547 0.7257 0.0708 Uiso 1.0 4 calc R . . H76C H 0.5679 0.6163 0.7323 0.0708 Uiso 1.0 4 calc R . . H78 H 0.0366 0.6410 0.5840 0.0953 Uiso 1.0 4 calc R . . H79 H -0.0288 0.6883 0.6208 0.1343 Uiso 1.0 4 calc R . . H80 H -0.2264 -0.1393 0.5030 0.0780 Uiso 1.0 4 calc R . . H81A H 0.2943 0.5166 0.5696 0.0935 Uiso 1.0 4 calc R . . H81B H 0.1315 0.4844 0.5588 0.0935 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 #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)' _computing_cell_refinement 'CrystalClear-SM Expert 2.1 b32' _computing_data_reduction 'CrystalClear-SM Expert 2.1 b32' _computing_structure_solution SIR97 _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 K1 O3 2.795(5) yes . . K1 O7 2.725(5) yes . . K1 O8 2.993(5) yes . . K1 O11 2.779(5) yes . . K1 O14 2.658(5) yes . . K1 O30 2.828(7) yes . . K1 O33 2.755(6) yes . . K1 O53 2.876(5) yes . . S2 O9 1.433(8) yes . . S2 O55 1.415(7) yes . . S2 O62 1.422(9) yes . . S2 C51 1.849(8) yes . . F10 C51 1.324(9) yes . . F12 C51 1.321(9) yes . . F82 C51 1.334(9) yes . . O3 C13 1.401(8) yes . . O3 C45 1.438(8) yes . . O4 C27 1.358(8) yes . . O4 C39 1.426(8) yes . . O6 C32 1.441(8) yes . . O6 C42 1.357(8) yes . . O7 C24 1.419(8) yes . . O7 C26 1.418(9) yes . . O8 C31 1.419(8) yes . . O8 C50 1.414(8) yes . . O11 C35 1.424(9) yes . . O11 C71 1.409(9) yes . . O14 C52 1.372(9) yes . . O14 C75 1.416(13) yes . . O15 C59 1.336(10) yes . . O15 C66 1.446(10) yes . . O21 C59 1.225(10) yes . . O30 C78 1.376(14) yes . . O30 C81 1.386(13) yes . . O33 C69 1.397(10) yes . . O33 C79 1.388(18) yes . . O53 C20 1.402(8) yes . . O53 C40 1.435(8) yes . . C5 C17 1.418(9) yes . . C5 C22 1.383(9) yes . . C13 C23 1.374(9) yes . . C13 C37 1.391(10) yes . . C16 C42 1.393(9) yes . . C16 C46 1.425(9) yes . . C16 C49 1.507(9) yes . . C17 C34 1.414(9) yes . . C17 C46 1.425(9) yes . . C19 C25 1.412(10) yes . . C19 C38 1.433(10) yes . . C19 C67 1.420(10) yes . . C20 C45 1.518(10) yes . . C22 C44 1.408(10) yes . . C23 C29 1.453(9) yes . . C23 C43 1.493(10) yes . . C24 C50 1.514(10) yes . . C25 C49 1.434(9) yes . . C25 C54 1.407(10) yes . . C26 C40 1.502(10) yes . . C27 C41 1.411(9) yes . . C27 C49 1.374(9) yes . . C28 C34 1.344(10) yes . . C28 C42 1.423(10) yes . . C29 C47 1.426(9) yes . . C29 C61 1.417(10) yes . . C31 C32 1.507(9) yes . . C35 C39 1.485(10) yes . . C36 C56 1.355(10) yes . . C36 C61 1.423(10) yes . . C37 C58 1.381(10) yes . . C38 C41 1.369(10) yes . . C43 C52 1.386(10) yes . . C43 C57 1.429(10) yes . . C44 C60 1.379(9) yes . . C46 C60 1.417(9) yes . . C47 C64 1.365(10) yes . . C48 C54 1.371(11) yes . . C48 C70 1.413(12) yes . . C52 C65 1.405(11) yes . . C56 C64 1.405(11) yes . . C57 C63 1.434(11) yes . . C57 C73 1.409(11) yes . . C58 C61 1.394(10) yes . . C59 C68 1.466(12) yes . . C63 C72 1.387(12) yes . . C63 C74 1.417(13) yes . . C65 C72 1.335(12) yes . . C66 C76 1.479(12) yes . . C67 C70 1.350(12) yes . . C69 C71 1.498(12) yes . . C73 C80 1.383(14) yes . . C74 C77 1.289(15) yes . . C75 C81 1.416(17) yes . . C77 C80 1.457(15) yes . . C78 C79 1.34(2) yes . . C5 H5 0.950 no . . C20 H20A 0.990 no . . C20 H20B 0.990 no . . C22 H22 0.950 no . . C24 H24A 0.990 no . . C24 H24B 0.990 no . . C26 H26A 0.990 no . . C26 H26B 0.990 no . . C28 H28 0.950 no . . C31 H31A 0.990 no . . C31 H31B 0.990 no . . C32 H32A 0.990 no . . C32 H32B 0.990 no . . C34 H34 0.950 no . . C35 H35A 0.990 no . . C35 H35B 0.990 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39A 0.990 no . . C39 H39B 0.990 no . . C40 H40A 0.990 no . . C40 H40B 0.990 no . . C41 H41 0.950 no . . C44 H44 0.950 no . . C45 H45A 0.990 no . . C45 H45B 0.990 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C50 H50A 0.990 no . . C50 H50B 0.990 no . . C54 H54 0.950 no . . C56 H56 0.950 no . . C58 H58 0.950 no . . C60 H60A 0.990 no . . C60 H60B 0.990 no . . C64 H64 0.950 no . . C65 H65 0.950 no . . C66 H66A 0.990 no . . C66 H66B 0.990 no . . C67 H67 0.950 no . . C68 H68A 0.980 no . . C68 H68B 0.980 no . . C68 H68C 0.980 no . . C69 H69A 0.990 no . . C69 H69B 0.990 no . . C70 H70 0.950 no . . C71 H71A 0.990 no . . C71 H71B 0.990 no . . C72 H72 0.950 no . . C73 H73 0.950 no . . C74 H74 0.950 no . . C75 H75A 0.990 no . . C75 H75B 0.990 no . . C76 H76A 0.980 no . . C76 H76B 0.980 no . . C76 H76C 0.980 no . . C78 H78 0.950 no . . C79 H79 0.950 no . . C80 H80 0.950 no . . C81 H81A 0.990 no . . C81 H81B 0.990 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 O3 K1 O7 103.85(14) yes . . . O3 K1 O8 140.32(13) yes . . . O3 K1 O11 99.13(14) yes . . . O3 K1 O14 68.08(15) yes . . . O3 K1 O30 92.38(16) yes . . . O3 K1 O33 107.45(15) yes . . . O3 K1 O53 59.27(13) yes . . . O7 K1 O8 58.53(13) yes . . . O7 K1 O11 100.15(14) yes . . . O7 K1 O14 87.67(15) yes . . . O7 K1 O30 133.31(17) yes . . . O7 K1 O33 145.69(15) yes . . . O7 K1 O53 57.42(14) yes . . . O8 K1 O11 118.03(13) yes . . . O8 K1 O14 75.48(15) yes . . . O8 K1 O30 81.07(16) yes . . . O8 K1 O33 102.51(15) yes . . . O8 K1 O53 115.95(13) yes . . . O11 K1 O14 166.46(16) yes . . . O11 K1 O30 120.35(17) yes . . . O11 K1 O33 61.48(15) yes . . . O11 K1 O53 74.08(13) yes . . . O14 K1 O30 58.15(18) yes . . . O14 K1 O33 116.82(17) yes . . . O14 K1 O53 101.55(15) yes . . . O30 K1 O33 59.23(17) yes . . . O30 K1 O53 150.99(16) yes . . . O33 K1 O53 131.24(15) yes . . . O9 S2 O55 115.4(5) yes . . . O9 S2 O62 114.7(5) yes . . . O9 S2 C51 102.5(4) yes . . . O55 S2 O62 115.7(5) yes . . . O55 S2 C51 103.2(4) yes . . . O62 S2 C51 102.5(4) yes . . . K1 O3 C13 121.5(4) yes . . . K1 O3 C45 122.9(4) yes . . . C13 O3 C45 113.3(5) yes . . . C27 O4 C39 119.7(5) yes . . . C32 O6 C42 118.0(5) yes . . . K1 O7 C24 122.7(4) yes . . . K1 O7 C26 124.4(4) yes . . . C24 O7 C26 112.9(5) yes . . . K1 O8 C31 118.6(4) yes . . . K1 O8 C50 100.1(4) yes . . . C31 O8 C50 114.2(5) yes . . . K1 O11 C35 123.0(4) yes . . . K1 O11 C71 113.8(4) yes . . . C35 O11 C71 113.8(5) yes . . . K1 O14 C52 116.9(4) yes . . . K1 O14 C75 121.5(6) yes . . . C52 O14 C75 120.3(7) yes . . . C59 O15 C66 118.8(6) yes . . . K1 O30 C78 112.1(6) yes . . . K1 O30 C81 118.7(6) yes . . . C78 O30 C81 121.0(9) yes . . . K1 O33 C69 114.2(5) yes . . . K1 O33 C79 119.0(8) yes . . . C69 O33 C79 115.0(9) yes . . . K1 O53 C20 110.5(4) yes . . . K1 O53 C40 107.0(4) yes . . . C20 O53 C40 113.5(5) yes . . . C17 C5 C22 120.8(6) yes . . . O3 C13 C23 120.3(6) yes . . . O3 C13 C37 115.8(6) yes . . . C23 C13 C37 123.8(6) yes . . . C42 C16 C46 119.4(6) yes . . . C42 C16 C49 119.7(6) yes . . . C46 C16 C49 120.7(5) yes . . . C5 C17 C34 122.1(6) yes . . . C5 C17 C46 119.4(6) yes . . . C34 C17 C46 118.4(6) yes . . . C25 C19 C38 118.7(6) yes . . . C25 C19 C67 119.9(7) yes . . . C38 C19 C67 121.4(7) yes . . . O53 C20 C45 114.6(6) yes . . . C5 C22 C44 119.3(6) yes . . . C13 C23 C29 116.9(6) yes . . . C13 C23 C43 121.7(6) yes . . . C29 C23 C43 121.2(6) yes . . . O7 C24 C50 109.1(6) yes . . . C19 C25 C49 119.3(6) yes . . . C19 C25 C54 118.5(6) yes . . . C49 C25 C54 122.2(6) yes . . . O7 C26 C40 109.2(6) yes . . . O4 C27 C41 122.7(6) yes . . . O4 C27 C49 116.3(6) yes . . . C41 C27 C49 121.0(6) yes . . . C34 C28 C42 120.3(6) yes . . . C23 C29 C47 120.9(6) yes . . . C23 C29 C61 119.8(6) yes . . . C47 C29 C61 119.3(6) yes . . . O8 C31 C32 115.3(6) yes . . . O6 C32 C31 108.5(6) yes . . . C17 C34 C28 122.1(7) yes . . . O11 C35 C39 113.5(6) yes . . . C56 C36 C61 120.5(7) yes . . . C13 C37 C58 118.7(7) yes . . . C19 C38 C41 121.1(7) yes . . . O4 C39 C35 108.6(6) yes . . . O53 C40 C26 108.1(6) yes . . . C27 C41 C38 119.9(6) yes . . . O6 C42 C16 116.0(6) yes . . . O6 C42 C28 123.8(6) yes . . . C16 C42 C28 120.2(6) yes . . . C23 C43 C52 118.7(6) yes . . . C23 C43 C57 122.6(6) yes . . . C52 C43 C57 118.7(7) yes . . . C22 C44 C60 121.4(6) yes . . . O3 C45 C20 108.1(6) yes . . . C16 C46 C17 119.6(6) yes . . . C16 C46 C60 121.7(6) yes . . . C17 C46 C60 118.8(6) yes . . . C29 C47 C64 119.9(7) yes . . . C54 C48 C70 119.1(8) yes . . . C16 C49 C25 120.7(6) yes . . . C16 C49 C27 119.2(6) yes . . . C25 C49 C27 120.1(6) yes . . . O8 C50 C24 109.6(6) yes . . . S2 C51 F10 110.5(5) yes . . . S2 C51 F12 110.8(5) yes . . . S2 C51 F82 110.1(5) yes . . . F10 C51 F12 108.1(6) yes . . . F10 C51 F82 108.2(6) yes . . . F12 C51 F82 109.0(6) yes . . . O14 C52 C43 119.2(7) yes . . . O14 C52 C65 119.1(7) yes . . . C43 C52 C65 121.4(7) yes . . . C25 C54 C48 121.2(7) yes . . . C36 C56 C64 121.0(7) yes . . . C43 C57 C63 118.3(7) yes . . . C43 C57 C73 122.7(7) yes . . . C63 C57 C73 119.0(7) yes . . . C37 C58 C61 121.5(7) yes . . . O15 C59 O21 122.8(7) yes . . . O15 C59 C68 112.0(7) yes . . . O21 C59 C68 125.2(8) yes . . . C44 C60 C46 120.2(6) yes . . . C29 C61 C36 118.7(6) yes . . . C29 C61 C58 119.2(6) yes . . . C36 C61 C58 122.1(7) yes . . . C57 C63 C72 119.4(8) yes . . . C57 C63 C74 117.1(8) yes . . . C72 C63 C74 123.5(8) yes . . . C47 C64 C56 120.6(7) yes . . . C52 C65 C72 119.9(8) yes . . . O15 C66 C76 112.4(7) yes . . . C19 C67 C70 119.4(8) yes . . . O33 C69 C71 110.5(7) yes . . . C48 C70 C67 121.8(8) yes . . . O11 C71 C69 109.5(6) yes . . . C63 C72 C65 122.2(9) yes . . . C57 C73 C80 121.1(8) yes . . . C63 C74 C77 124.4(10) yes . . . O14 C75 C81 111.2(9) yes . . . C74 C77 C80 120.0(10) yes . . . O30 C78 C79 121.6(12) yes . . . O33 C79 C78 118.4(14) yes . . . C73 C80 C77 118.4(9) yes . . . O30 C81 C75 115.1(10) yes . . . C17 C5 H5 119.614 no . . . C22 C5 H5 119.591 no . . . O53 C20 H20A 108.621 no . . . O53 C20 H20B 108.634 no . . . C45 C20 H20A 108.625 no . . . C45 C20 H20B 108.604 no . . . H20A C20 H20B 107.594 no . . . C5 C22 H22 120.377 no . . . C44 C22 H22 120.333 no . . . O7 C24 H24A 109.840 no . . . O7 C24 H24B 109.861 no . . . C50 C24 H24A 109.851 no . . . C50 C24 H24B 109.854 no . . . H24A C24 H24B 108.289 no . . . O7 C26 H26A 109.834 no . . . O7 C26 H26B 109.839 no . . . C40 C26 H26A 109.850 no . . . C40 C26 H26B 109.841 no . . . H26A C26 H26B 108.267 no . . . C34 C28 H28 119.879 no . . . C42 C28 H28 119.864 no . . . O8 C31 H31A 108.428 no . . . O8 C31 H31B 108.448 no . . . C32 C31 H31A 108.436 no . . . C32 C31 H31B 108.450 no . . . H31A C31 H31B 107.489 no . . . O6 C32 H32A 110.001 no . . . O6 C32 H32B 109.996 no . . . C31 C32 H32A 109.999 no . . . C31 C32 H32B 109.999 no . . . H32A C32 H32B 108.368 no . . . C17 C34 H34 118.949 no . . . C28 C34 H34 118.952 no . . . O11 C35 H35A 108.853 no . . . O11 C35 H35B 108.839 no . . . C39 C35 H35A 108.853 no . . . C39 C35 H35B 108.882 no . . . H35A C35 H35B 107.706 no . . . C56 C36 H36 119.725 no . . . C61 C36 H36 119.772 no . . . C13 C37 H37 120.646 no . . . C58 C37 H37 120.653 no . . . C19 C38 H38 119.438 no . . . C41 C38 H38 119.441 no . . . O4 C39 H39A 109.949 no . . . O4 C39 H39B 109.978 no . . . C35 C39 H39A 109.967 no . . . C35 C39 H39B 110.000 no . . . H39A C39 H39B 108.358 no . . . O53 C40 H40A 110.091 no . . . O53 C40 H40B 110.081 no . . . C26 C40 H40A 110.081 no . . . C26 C40 H40B 110.078 no . . . H40A C40 H40B 108.427 no . . . C27 C41 H41 120.066 no . . . C38 C41 H41 120.069 no . . . C22 C44 H44 119.314 no . . . C60 C44 H44 119.297 no . . . O3 C45 H45A 110.093 no . . . O3 C45 H45B 110.090 no . . . C20 C45 H45A 110.089 no . . . C20 C45 H45B 110.092 no . . . H45A C45 H45B 108.420 no . . . C29 C47 H47 120.015 no . . . C64 C47 H47 120.040 no . . . C54 C48 H48 120.453 no . . . C70 C48 H48 120.453 no . . . O8 C50 H50A 109.750 no . . . O8 C50 H50B 109.752 no . . . C24 C50 H50A 109.747 no . . . C24 C50 H50B 109.750 no . . . H50A C50 H50B 108.206 no . . . C25 C54 H54 119.385 no . . . C48 C54 H54 119.402 no . . . C36 C56 H56 119.496 no . . . C64 C56 H56 119.495 no . . . C37 C58 H58 119.235 no . . . C61 C58 H58 119.229 no . . . C44 C60 H60A 107.270 no . . . C44 C60 H60B 107.258 no . . . C46 C60 H60A 107.254 no . . . C46 C60 H60B 107.264 no . . . H60A C60 H60B 106.872 no . . . C47 C64 H64 119.703 no . . . C56 C64 H64 119.732 no . . . C52 C65 H65 120.033 no . . . C72 C65 H65 120.051 no . . . O15 C66 H66A 109.130 no . . . O15 C66 H66B 109.138 no . . . C76 C66 H66A 109.116 no . . . C76 C66 H66B 109.114 no . . . H66A C66 H66B 107.859 no . . . C19 C67 H67 120.293 no . . . C70 C67 H67 120.308 no . . . C59 C68 H68A 109.474 no . . . C59 C68 H68B 109.469 no . . . C59 C68 H68C 109.457 no . . . H68A C68 H68B 109.470 no . . . H68A C68 H68C 109.495 no . . . H68B C68 H68C 109.462 no . . . O33 C69 H69A 109.562 no . . . O33 C69 H69B 109.561 no . . . C71 C69 H69A 109.551 no . . . C71 C69 H69B 109.542 no . . . H69A C69 H69B 108.101 no . . . C48 C70 H70 119.081 no . . . C67 C70 H70 119.094 no . . . O11 C71 H71A 109.769 no . . . O11 C71 H71B 109.763 no . . . C69 C71 H71A 109.775 no . . . C69 C71 H71B 109.779 no . . . H71A C71 H71B 108.214 no . . . C63 C72 H72 118.934 no . . . C65 C72 H72 118.902 no . . . C57 C73 H73 119.463 no . . . C80 C73 H73 119.457 no . . . C63 C74 H74 117.829 no . . . C77 C74 H74 117.817 no . . . O14 C75 H75A 109.376 no . . . O14 C75 H75B 109.403 no . . . C81 C75 H75A 109.369 no . . . C81 C75 H75B 109.403 no . . . H75A C75 H75B 108.004 no . . . C66 C76 H76A 109.468 no . . . C66 C76 H76B 109.460 no . . . C66 C76 H76C 109.474 no . . . H76A C76 H76B 109.466 no . . . H76A C76 H76C 109.480 no . . . H76B C76 H76C 109.480 no . . . O30 C78 H78 119.205 no . . . C79 C78 H78 119.226 no . . . O33 C79 H79 120.801 no . . . C78 C79 H79 120.822 no . . . C73 C80 H80 120.785 no . . . C77 C80 H80 120.785 no . . . O30 C81 H81A 108.501 no . . . O30 C81 H81B 108.509 no . . . C75 C81 H81A 108.492 no . . . C75 C81 H81B 108.462 no . . . H81A C81 H81B 107.502 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 O3 K1 O7 C24 154.4(3) no . . . . O3 K1 O7 C26 -24.3(3) no . . . . O7 K1 O3 C13 -121.8(3) no . . . . O7 K1 O3 C45 39.7(3) no . . . . O3 K1 O8 C31 122.1(3) no . . . . O3 K1 O8 C50 -113.0(3) no . . . . O8 K1 O3 C13 -64.9(4) no . . . . O8 K1 O3 C45 96.7(3) no . . . . O3 K1 O11 C35 94.2(3) no . . . . O3 K1 O11 C71 -121.4(3) no . . . . O11 K1 O3 C13 135.2(3) no . . . . O11 K1 O3 C45 -63.2(3) no . . . . O3 K1 O14 C52 -60.7(3) no . . . . O3 K1 O14 C75 132.5(4) no . . . . O14 K1 O3 C13 -40.1(3) no . . . . O14 K1 O3 C45 121.4(3) no . . . . O3 K1 O30 C78 84.7(4) no . . . . O3 K1 O30 C81 -64.2(4) no . . . . O30 K1 O3 C13 14.0(3) no . . . . O30 K1 O3 C45 175.5(3) no . . . . O3 K1 O33 C69 73.9(3) no . . . . O3 K1 O33 C79 -67.2(4) no . . . . O33 K1 O3 C13 72.4(3) no . . . . O33 K1 O3 C45 -126.1(3) no . . . . O3 K1 O53 C20 -28.7(2) no . . . . O3 K1 O53 C40 95.3(3) no . . . . O53 K1 O3 C13 -159.5(4) no . . . . O53 K1 O3 C45 2.0(3) no . . . . O7 K1 O8 C31 -165.3(3) no . . . . O7 K1 O8 C50 -40.38(19) no . . . . O8 K1 O7 C24 13.3(3) no . . . . O8 K1 O7 C26 -165.4(4) no . . . . O7 K1 O11 C35 -11.8(3) no . . . . O7 K1 O11 C71 132.6(3) no . . . . O11 K1 O7 C24 -103.4(3) no . . . . O11 K1 O7 C26 77.9(3) no . . . . O7 K1 O14 C52 45.2(4) no . . . . O7 K1 O14 C75 -121.6(4) no . . . . O14 K1 O7 C24 87.7(3) no . . . . O14 K1 O7 C26 -91.0(3) no . . . . O7 K1 O30 C78 -163.7(3) no . . . . O7 K1 O30 C81 47.5(5) no . . . . O30 K1 O7 C24 47.5(4) no . . . . O30 K1 O7 C26 -131.2(3) no . . . . O7 K1 O33 C69 -81.0(4) no . . . . O7 K1 O33 C79 137.9(3) no . . . . O33 K1 O7 C24 -50.2(5) no . . . . O33 K1 O7 C26 131.1(3) no . . . . O7 K1 O53 C20 -164.0(3) no . . . . O7 K1 O53 C40 -39.9(2) no . . . . O53 K1 O7 C24 -167.0(4) no . . . . O53 K1 O7 C26 14.3(3) no . . . . O8 K1 O11 C35 -71.4(4) no . . . . O8 K1 O11 C71 73.0(3) no . . . . O11 K1 O8 C31 -80.6(3) no . . . . O11 K1 O8 C50 44.4(3) no . . . . O8 K1 O14 C52 103.2(4) no . . . . O8 K1 O14 C75 -63.5(4) no . . . . O14 K1 O8 C31 98.4(3) no . . . . O14 K1 O8 C50 -136.7(3) no . . . . O8 K1 O30 C78 -134.7(4) no . . . . O8 K1 O30 C81 76.5(4) no . . . . O30 K1 O8 C31 39.2(3) no . . . . O30 K1 O8 C50 164.1(3) no . . . . O8 K1 O33 C69 -132.4(3) no . . . . O8 K1 O33 C79 86.5(4) no . . . . O33 K1 O8 C31 -16.4(3) no . . . . O33 K1 O8 C50 108.5(3) no . . . . O8 K1 O53 C20 -163.7(2) no . . . . O8 K1 O53 C40 -39.6(3) no . . . . O53 K1 O8 C31 -165.6(3) no . . . . O53 K1 O8 C50 -40.7(3) no . . . . O11 K1 O30 C78 -17.3(5) no . . . . O11 K1 O30 C81 -166.2(4) no . . . . O30 K1 O11 C35 -167.6(3) no . . . . O30 K1 O11 C71 -23.2(4) no . . . . O11 K1 O33 C69 -17.1(3) no . . . . O11 K1 O33 C79 -158.2(4) no . . . . O33 K1 O11 C35 -160.8(4) no . . . . O33 K1 O11 C71 -16.5(3) no . . . . O11 K1 O53 C20 82.5(3) no . . . . O11 K1 O53 C40 -153.5(3) no . . . . O53 K1 O11 C35 39.9(3) no . . . . O53 K1 O11 C71 -175.7(3) no . . . . O14 K1 O30 C78 146.9(5) no . . . . O14 K1 O30 C81 -1.9(4) no . . . . O30 K1 O14 C52 -168.4(4) no . . . . O30 K1 O14 C75 24.9(3) no . . . . O14 K1 O33 C69 147.7(3) no . . . . O14 K1 O33 C79 6.6(4) no . . . . O33 K1 O14 C52 -159.9(3) no . . . . O33 K1 O14 C75 33.3(4) no . . . . O14 K1 O53 C20 -84.3(3) no . . . . O14 K1 O53 C40 39.7(3) no . . . . O53 K1 O14 C52 -10.9(4) no . . . . O53 K1 O14 C75 -177.6(3) no . . . . O30 K1 O33 C69 156.1(4) no . . . . O30 K1 O33 C79 15.0(3) no . . . . O33 K1 O30 C78 -24.2(3) no . . . . O33 K1 O30 C81 -173.1(5) no . . . . O30 K1 O53 C20 -42.2(5) no . . . . O30 K1 O53 C40 81.8(4) no . . . . O53 K1 O30 C78 96.3(5) no . . . . O53 K1 O30 C81 -52.6(6) no . . . . O33 K1 O53 C20 58.0(3) no . . . . O33 K1 O53 C40 -178.0(2) no . . . . O53 K1 O33 C69 9.8(4) no . . . . O53 K1 O33 C79 -131.3(3) no . . . . O9 S2 C51 F10 176.4(5) no . . . . O9 S2 C51 F12 -63.8(6) no . . . . O9 S2 C51 F82 56.9(6) no . . . . O55 S2 C51 F10 56.1(6) no . . . . O55 S2 C51 F12 175.9(5) no . . . . O55 S2 C51 F82 -63.3(6) no . . . . O62 S2 C51 F10 -64.4(6) no . . . . O62 S2 C51 F12 55.4(6) no . . . . O62 S2 C51 F82 176.1(5) no . . . . K1 O3 C13 C23 81.3(6) no . . . . K1 O3 C13 C37 -96.7(5) no . . . . K1 O3 C45 C20 22.4(6) no . . . . C13 O3 C45 C20 -174.7(5) no . . . . C45 O3 C13 C23 -81.9(7) no . . . . C45 O3 C13 C37 100.2(6) no . . . . C27 O4 C39 C35 -176.1(5) no . . . . C39 O4 C27 C41 -13.0(8) no . . . . C39 O4 C27 C49 164.9(5) no . . . . C32 O6 C42 C16 160.3(5) no . . . . C32 O6 C42 C28 -20.1(8) no . . . . C42 O6 C32 C31 -167.1(5) no . . . . K1 O7 C24 C50 14.9(6) no . . . . K1 O7 C26 C40 12.5(6) no . . . . C24 O7 C26 C40 -166.3(5) no . . . . C26 O7 C24 C50 -166.2(5) no . . . . K1 O8 C31 C32 38.8(6) no . . . . K1 O8 C50 C24 68.5(5) no . . . . C31 O8 C50 C24 -163.7(5) no . . . . C50 O8 C31 C32 -78.9(6) no . . . . K1 O11 C35 C39 47.2(6) no . . . . K1 O11 C71 C69 46.5(7) no . . . . C35 O11 C71 C69 -165.8(5) no . . . . C71 O11 C35 C39 -97.2(7) no . . . . K1 O14 C52 C43 93.8(6) no . . . . K1 O14 C52 C65 -80.7(6) no . . . . K1 O14 C75 C81 -45.5(9) no . . . . C52 O14 C75 C81 148.2(7) no . . . . C75 O14 C52 C43 -99.2(8) no . . . . C75 O14 C52 C65 86.3(9) no . . . . C59 O15 C66 C76 90.2(8) no . . . . C66 O15 C59 O21 1.6(11) no . . . . C66 O15 C59 C68 -177.2(6) no . . . . K1 O30 C78 C79 36.5(12) no . . . . K1 O30 C81 C75 -19.6(12) no . . . . C78 O30 C81 C75 -165.6(9) no . . . . C81 O30 C78 C79 -175.4(9) no . . . . K1 O33 C69 C71 47.9(7) no . . . . K1 O33 C79 C78 -4.0(16) no . . . . C69 O33 C79 C78 -144.9(11) no . . . . C79 O33 C69 C71 -169.4(9) no . . . . K1 O53 C20 C45 55.9(6) no . . . . K1 O53 C40 C26 64.9(5) no . . . . C20 O53 C40 C26 -172.9(5) no . . . . C40 O53 C20 C45 -64.3(7) no . . . . C17 C5 C22 C44 1.3(10) no . . . . C22 C5 C17 C34 179.4(6) no . . . . C22 C5 C17 C46 1.6(9) no . . . . O3 C13 C23 C29 -177.7(5) no . . . . O3 C13 C23 C43 -2.5(9) no . . . . O3 C13 C37 C58 178.1(5) no . . . . C23 C13 C37 C58 0.2(10) no . . . . C37 C13 C23 C29 0.1(10) no . . . . C37 C13 C23 C43 175.3(6) no . . . . C42 C16 C46 C17 1.8(9) no . . . . C42 C16 C46 C60 -178.8(5) no . . . . C46 C16 C42 O6 179.6(5) no . . . . C46 C16 C42 C28 -0.0(9) no . . . . C42 C16 C49 C25 83.7(7) no . . . . C42 C16 C49 C27 -94.4(7) no . . . . C49 C16 C42 O6 -5.0(8) no . . . . C49 C16 C42 C28 175.3(5) no . . . . C46 C16 C49 C25 -101.0(7) no . . . . C46 C16 C49 C27 80.9(7) no . . . . C49 C16 C46 C17 -173.5(5) no . . . . C49 C16 C46 C60 5.8(9) no . . . . C5 C17 C34 C28 -177.6(6) no . . . . C5 C17 C46 C16 176.0(5) no . . . . C5 C17 C46 C60 -3.4(9) no . . . . C34 C17 C46 C16 -1.9(9) no . . . . C34 C17 C46 C60 178.7(5) no . . . . C46 C17 C34 C28 0.1(9) no . . . . C25 C19 C38 C41 -0.3(9) no . . . . C38 C19 C25 C49 -0.9(9) no . . . . C38 C19 C25 C54 178.8(5) no . . . . C25 C19 C67 C70 1.3(10) no . . . . C67 C19 C25 C49 179.0(6) no . . . . C67 C19 C25 C54 -1.3(9) no . . . . C38 C19 C67 C70 -178.8(6) no . . . . C67 C19 C38 C41 179.7(6) no . . . . O53 C20 C45 O3 -52.8(7) no . . . . C5 C22 C44 C60 -2.5(10) no . . . . C13 C23 C29 C47 178.2(6) no . . . . C13 C23 C29 C61 -0.2(9) no . . . . C13 C23 C43 C52 -67.7(8) no . . . . C13 C23 C43 C57 111.1(7) no . . . . C29 C23 C43 C52 107.2(7) no . . . . C29 C23 C43 C57 -74.0(8) no . . . . C43 C23 C29 C47 3.1(9) no . . . . C43 C23 C29 C61 -175.4(5) no . . . . O7 C24 C50 O8 -61.1(7) no . . . . C19 C25 C49 C16 -175.7(5) no . . . . C19 C25 C49 C27 2.5(9) no . . . . C19 C25 C54 C48 0.7(9) no . . . . C49 C25 C54 C48 -179.6(5) no . . . . C54 C25 C49 C16 4.6(9) no . . . . C54 C25 C49 C27 -177.2(6) no . . . . O7 C26 C40 O53 -52.5(7) no . . . . O4 C27 C41 C38 179.4(5) no . . . . O4 C27 C49 C16 -2.6(8) no . . . . O4 C27 C49 C25 179.2(5) no . . . . C41 C27 C49 C16 175.4(5) no . . . . C41 C27 C49 C25 -2.8(9) no . . . . C49 C27 C41 C38 1.6(9) no . . . . C34 C28 C42 O6 178.7(6) no . . . . C34 C28 C42 C16 -1.7(10) no . . . . C42 C28 C34 C17 1.7(10) no . . . . C23 C29 C47 C64 -179.5(6) no . . . . C23 C29 C61 C36 179.4(6) no . . . . C23 C29 C61 C58 -0.1(10) no . . . . C47 C29 C61 C36 1.0(10) no . . . . C47 C29 C61 C58 -178.5(6) no . . . . C61 C29 C47 C64 -1.1(10) no . . . . O8 C31 C32 O6 71.5(7) no . . . . O11 C35 C39 O4 63.0(7) no . . . . C56 C36 C61 C29 -0.2(10) no . . . . C56 C36 C61 C58 179.3(6) no . . . . C61 C36 C56 C64 -0.4(11) no . . . . C13 C37 C58 C61 -0.5(10) no . . . . C19 C38 C41 C27 0.1(9) no . . . . C23 C43 C52 O14 2.7(9) no . . . . C23 C43 C52 C65 177.1(5) no . . . . C23 C43 C57 C63 -177.7(5) no . . . . C23 C43 C57 C73 2.4(10) no . . . . C52 C43 C57 C63 1.1(9) no . . . . C52 C43 C57 C73 -178.8(6) no . . . . C57 C43 C52 O14 -176.2(6) no . . . . C57 C43 C52 C65 -1.8(10) no . . . . C22 C44 C60 C46 0.7(10) no . . . . C16 C46 C60 C44 -177.1(5) no . . . . C17 C46 C60 C44 2.3(9) no . . . . C29 C47 C64 C56 0.5(11) no . . . . C54 C48 C70 C67 0.2(11) no . . . . C70 C48 C54 C25 -0.2(10) no . . . . O14 C52 C65 C72 174.7(6) no . . . . C43 C52 C65 C72 0.3(11) no . . . . C36 C56 C64 C47 0.3(11) no . . . . C43 C57 C63 C72 1.0(10) no . . . . C43 C57 C63 C74 -178.8(6) no . . . . C43 C57 C73 C80 178.3(6) no . . . . C63 C57 C73 C80 -1.6(11) no . . . . C73 C57 C63 C72 -179.1(7) no . . . . C73 C57 C63 C74 1.1(10) no . . . . C37 C58 C61 C29 0.5(10) no . . . . C37 C58 C61 C36 -179.1(6) no . . . . C57 C63 C72 C65 -2.6(12) no . . . . C57 C63 C74 C77 0.7(13) no . . . . C72 C63 C74 C77 -179.1(8) no . . . . C74 C63 C72 C65 177.2(8) no . . . . C52 C65 C72 C63 1.9(12) no . . . . C19 C67 C70 C48 -0.8(11) no . . . . O33 C69 C71 O11 -64.1(8) no . . . . C57 C73 C80 C77 0.3(13) no . . . . C63 C74 C77 C80 -2.0(16) no . . . . O14 C75 C81 O30 40.3(13) no . . . . C74 C77 C80 C73 1.5(15) no . . . . O30 C78 C79 O33 -23(2) 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 F10 O55 2.912(8) no . . F10 O62 2.974(9) no . . F12 O9 2.978(9) no . . F12 O62 2.897(10) no . . F82 O9 2.911(9) no . . F82 O55 2.973(8) no . . O3 C40 3.428(8) no . . O3 C43 2.866(8) no . . O3 C52 3.180(9) no . . O4 O11 2.868(6) no . . O4 C16 2.714(8) no . . O4 C42 3.437(8) no . . O4 C46 3.227(8) no . . O4 C60 3.494(8) no . . O4 C71 3.106(9) no . . O6 O8 3.001(6) no . . O6 C25 3.282(8) no . . O6 C27 3.464(8) no . . O6 C49 2.739(8) no . . O6 C50 2.987(9) no . . O6 C54 3.552(8) no . . O7 C65 3.377(9) no . . O14 C13 3.070(9) no . . O14 C23 2.775(8) no . . O21 C66 2.707(11) no . . O21 C76 3.363(12) no . . O53 C35 3.415(8) no . . C5 C60 2.804(10) no . . C13 C52 3.172(10) no . . C13 C57 3.568(10) no . . C13 C61 2.779(9) no . . C16 C34 2.801(10) no . . C16 C54 2.958(9) no . . C17 C42 2.813(9) no . . C17 C44 2.798(9) no . . C19 C27 2.813(9) no . . C19 C48 2.793(11) no . . C22 C46 2.826(9) no . . C23 C45 3.130(9) no . . C23 C58 2.820(10) no . . C23 C73 2.995(11) no . . C23 C75 3.511(13) no . . C25 C41 2.819(10) no . . C25 C42 3.353(9) no . . C25 C46 3.522(9) no . . C25 C70 2.788(11) no . . C26 C65 3.599(11) no . . C27 C42 3.368(9) no . . C27 C46 3.304(9) no . . C27 C50 3.541(9) no . . C27 C60 3.467(9) no . . C28 C32 2.857(10) no . . C28 C46 2.808(9) no . . C29 C37 2.809(10) no . . C29 C52 3.520(10) no . . C29 C56 2.792(10) no . . C29 C57 3.355(10) no . . C29 C73 3.432(11) no . . C32 C50 3.136(10) no . . C36 C47 2.797(10) no . . C37 C45 3.245(10) no . . C38 C49 2.800(10) no . . C39 C41 2.841(10) no . . C39 C71 3.263(11) no . . C40 C45 2.975(10) no . . C40 C65 3.583(11) no . . C42 C54 3.532(10) no . . C43 C45 3.328(10) no . . C43 C47 2.960(9) no . . C43 C72 2.793(11) no . . C43 C75 3.327(13) no . . C47 C57 3.379(10) no . . C47 C73 3.400(11) no . . C49 C60 2.943(9) no . . C52 C63 2.775(11) no . . C52 C81 3.560(14) no . . C54 C67 2.792(11) no . . C57 C65 2.806(11) no . . C57 C77 2.805(13) no . . C59 C76 3.207(12) no . . C61 C64 2.801(10) no . . C63 C80 2.819(13) no . . C65 C75 3.238(14) no . . C69 C78 3.500(15) no . . C73 C74 2.762(14) no . . F10 C58 3.579(9) no . 1_655 F12 C20 3.416(9) no . 1_665 F12 C45 3.093(9) no . 1_665 F12 C72 3.422(10) no . 1_565 F82 C58 3.427(9) no . 1_655 F82 C74 3.533(11) no . 1_665 F82 C77 3.417(12) no . 1_665 O9 C40 3.373(11) no . 1_665 O9 C68 3.202(12) no . . O9 C79 3.523(19) no . 1_655 O11 C31 3.592(8) no . 1_455 O15 C28 3.493(9) no . . O21 C5 3.428(9) no . 1_655 O21 C34 3.461(10) no . 1_655 O53 C68 3.545(10) no . 1_445 O55 C31 3.267(9) no . . O55 C32 3.442(9) no . . O55 C37 3.501(10) no . 1_655 O55 C81 3.448(14) no . . O62 C72 3.381(12) no . 1_565 O62 C78 3.405(15) no . . C5 O21 3.428(9) no . 1_455 C5 C66 3.579(11) no . 1_455 C20 F12 3.416(9) no . 1_445 C22 C41 3.568(9) no . 3_556 C28 O15 3.493(9) no . . C31 O11 3.592(8) no . 1_655 C31 O55 3.267(9) no . . C32 O55 3.442(9) no . . C34 O21 3.461(10) no . 1_455 C37 O55 3.501(10) no . 1_455 C40 O9 3.373(11) no . 1_445 C41 C22 3.568(9) no . 3_546 C45 F12 3.093(9) no . 1_445 C47 C61 3.581(10) no . 2_556 C56 C65 3.568(11) no . 2_456 C56 C72 3.556(12) no . 2_456 C58 F10 3.579(9) no . 1_455 C58 F82 3.427(9) no . 1_455 C61 C47 3.581(10) no . 2_456 C65 C56 3.568(11) no . 2_556 C66 C5 3.579(11) no . 1_655 C68 O9 3.202(12) no . . C68 O53 3.545(10) no . 1_665 C72 F12 3.422(10) no . 1_545 C72 O62 3.381(12) no . 1_545 C72 C56 3.556(12) no . 2_556 C74 F82 3.533(11) no . 1_445 C77 F82 3.417(12) no . 1_445 C78 O62 3.405(15) no . . C79 O9 3.523(19) no . 1_455 C81 O55 3.448(14) no . . K1 H32B 3.2332 no . . K1 H39B 3.3518 no . . K1 H40A 3.5162 no . . K1 H50A 3.3675 no . . O3 H20A 2.6497 no . . O3 H20B 3.2399 no . . O3 H37 2.5257 no . . O3 H40A 3.0147 no . . O4 H35A 3.2152 no . . O4 H35B 2.5469 no . . O4 H41 2.6398 no . . O4 H50A 2.9946 no . . O4 H60A 2.8126 no . . O4 H71A 2.5674 no . . O4 H71B 3.4387 no . . O6 H28 2.6672 no . . O6 H31A 3.2301 no . . O6 H31B 2.5086 no . . O6 H50A 2.4983 no . . O6 H50B 3.0406 no . . O6 H54 3.3359 no . . O7 H39B 2.6575 no . . O7 H40A 2.6539 no . . O7 H40B 3.2338 no . . O7 H50A 2.5979 no . . O7 H50B 3.2425 no . . O7 H65 3.0574 no . . O8 H24A 2.6045 no . . O8 H24B 3.2445 no . . O8 H32A 3.2956 no . . O8 H32B 2.6372 no . . O8 H65 3.3321 no . . O8 H75A 3.1326 no . . O11 H20A 3.2722 no . . O11 H39A 3.2745 no . . O11 H39B 2.6434 no . . O11 H69A 2.5625 no . . O11 H69B 3.2241 no . . O14 H40A 3.5414 no . . O14 H65 2.5781 no . . O14 H81A 3.1643 no . . O14 H81B 2.6987 no . . O15 H68A 2.9664 no . . O15 H68B 2.9637 no . . O15 H68C 2.3143 no . . O15 H76A 2.6149 no . . O15 H76B 2.6599 no . . O15 H76C 3.2643 no . . O21 H66A 2.3772 no . . O21 H66B 3.5844 no . . O21 H68A 2.6836 no . . O21 H68B 2.6728 no . . O21 H68C 3.1538 no . . O21 H76B 2.9623 no . . O30 H31A 3.4383 no . . O30 H32B 2.9380 no . . O30 H75A 2.7400 no . . O30 H75B 3.1801 no . . O30 H79 3.2040 no . . O33 H28 3.4539 no . . O33 H32B 2.6866 no . . O33 H71A 2.5747 no . . O33 H71B 3.2259 no . . O33 H78 3.1762 no . . O53 H26A 2.6440 no . . O53 H26B 3.2348 no . . O53 H35A 2.9110 no . . O53 H39B 2.9659 no . . O53 H45A 2.7459 no . . O53 H45B 3.2867 no . . C5 H34 2.6540 no . . C5 H44 3.2618 no . . C5 H60A 3.4914 no . . C5 H60B 3.4798 no . . C13 H45A 2.6357 no . . C13 H45B 2.5624 no . . C13 H58 3.2429 no . . C13 H73 3.5105 no . . C13 H81B 3.5724 no . . C16 H28 3.2944 no . . C16 H50A 3.5529 no . . C16 H54 2.6103 no . . C16 H60A 2.6593 no . . C16 H60B 2.6962 no . . C16 H71A 3.0255 no . . C17 H22 3.2950 no . . C17 H28 3.2688 no . . C17 H60A 3.0908 no . . C17 H60B 3.0647 no . . C17 H71A 3.1826 no . . C19 H41 3.2990 no . . C19 H54 3.2811 no . . C19 H70 3.2509 no . . C20 H35A 3.2391 no . . C20 H40A 2.6508 no . . C20 H40B 2.5524 no . . C22 H60A 3.0559 no . . C22 H60B 3.0630 no . . C23 H37 3.2872 no . . C23 H45A 2.9446 no . . C23 H45B 3.4405 no . . C23 H47 2.6809 no . . C23 H73 2.6646 no . . C23 H75B 3.3509 no . . C23 H81B 3.4701 no . . C24 H26A 2.6819 no . . C24 H26B 2.4896 no . . C24 H39B 3.2640 no . . C24 H65 3.2205 no . . C25 H38 3.3030 no . . C25 H48 3.2793 no . . C25 H50A 3.5523 no . . C25 H60B 3.2823 no . . C25 H67 3.3099 no . . C26 H24A 2.6828 no . . C26 H24B 2.4898 no . . C26 H39B 3.0843 no . . C26 H65 3.5288 no . . C27 H38 3.2641 no . . C27 H39A 2.6868 no . . C27 H39B 2.6386 no . . C27 H50A 2.6405 no . . C27 H60A 2.8701 no . . C28 H32A 2.8405 no . . C28 H32B 2.7572 no . . C28 H71A 3.0609 no . . C29 H36 3.3019 no . . C29 H58 3.2809 no . . C29 H64 3.2766 no . . C29 H73 2.8989 no . . C29 H75B 3.5247 no . . C29 H81B 3.4979 no . . C31 H50A 2.7178 no . . C31 H50B 2.4935 no . . C31 H75A 3.3513 no . . C32 H28 2.5840 no . . C32 H50A 2.9737 no . . C32 H50B 3.3406 no . . C34 H5 2.6654 no . . C34 H69B 3.4886 no . . C34 H71A 3.1337 no . . C35 H20A 3.4127 no . . C35 H71A 2.6943 no . . C35 H71B 2.4963 no . . C36 H58 2.6402 no . . C36 H64 3.2511 no . . C37 H45B 3.0661 no . . C38 H24B 3.4339 no . . C38 H50A 3.5142 no . . C38 H67 2.6762 no . . C39 H26A 3.5724 no . . C39 H41 2.5464 no . . C39 H50A 3.3785 no . . C39 H71A 3.1422 no . . C39 H71B 3.5599 no . . C40 H20A 3.2117 no . . C40 H20B 2.5550 no . . C40 H45A 2.7537 no . . C41 H24B 3.1318 no . . C41 H39A 2.7558 no . . C41 H39B 2.8151 no . . C41 H50A 2.9607 no . . C42 H32A 2.7333 no . . C42 H32B 2.5711 no . . C42 H34 3.2554 no . . C42 H50A 3.3563 no . . C42 H54 3.0667 no . . C42 H71A 2.9821 no . . C43 H40A 3.0268 no . . C43 H45A 2.8169 no . . C43 H47 2.6165 no . . C43 H65 3.2858 no . . C43 H73 2.6754 no . . C43 H75B 3.1579 no . . C44 H5 3.2677 no . . C45 H37 3.3189 no . . C45 H40A 2.7054 no . . C45 H40B 3.2319 no . . C46 H5 3.3115 no . . C46 H34 3.2949 no . . C46 H44 3.2791 no . . C46 H54 3.2506 no . . C46 H71A 3.1397 no . . C47 H56 3.2554 no . . C47 H73 3.0576 no . . C47 H75B 3.5643 no . . C48 H67 3.2730 no . . C49 H41 3.2755 no . . C49 H50A 2.9448 no . . C49 H54 2.6654 no . . C49 H60A 2.7382 no . . C49 H60B 2.8865 no . . C50 H31A 3.1881 no . . C50 H31B 2.4744 no . . C50 H32B 3.4195 no . . C50 H39B 3.4690 no . . C52 H40A 2.8484 no . . C52 H45A 3.5278 no . . C52 H47 3.4206 no . . C52 H72 3.2289 no . . C52 H75A 2.8722 no . . C52 H75B 2.4995 no . . C54 H60B 3.4261 no . . C54 H70 3.2518 no . . C56 H47 3.2647 no . . C57 H40A 3.1638 no . . C57 H45A 2.9507 no . . C57 H47 2.8113 no . . C57 H72 3.2921 no . . C57 H74 3.2863 no . . C57 H80 3.2916 no . . C58 H36 2.6587 no . . C59 H66A 2.4882 no . . C59 H66B 3.1527 no . . C59 H76A 3.5486 no . . C59 H76B 3.0321 no . . C60 H22 3.2837 no . . C61 H37 3.2791 no . . C61 H47 3.3115 no . . C61 H56 3.2693 no . . C63 H40A 3.1063 no . . C63 H65 3.2381 no . . C63 H73 3.3080 no . . C64 H36 3.2587 no . . C65 H24A 3.3535 no . . C65 H26B 3.3117 no . . C65 H40A 2.7929 no . . C65 H75A 3.2858 no . . C65 H75B 3.3259 no . . C67 H38 2.6673 no . . C67 H48 3.2647 no . . C69 H79 2.5790 no . . C70 H54 3.2601 no . . C71 H35A 3.1268 no . . C71 H35B 2.3845 no . . C72 H26B 3.2921 no . . C72 H40A 2.8984 no . . C72 H74 2.6453 no . . C73 H45A 3.2209 no . . C73 H47 3.0014 no . . C74 H72 2.6526 no . . C74 H80 3.2289 no . . C75 H31A 3.4589 no . . C75 H65 3.2233 no . . C77 H73 3.3040 no . . C78 H32B 3.3585 no . . C78 H81A 2.7228 no . . C78 H81B 2.5458 no . . C79 H32B 3.1195 no . . C79 H69A 2.6461 no . . C79 H69B 2.5014 no . . C80 H74 3.2357 no . . C81 H78 2.5797 no . . H5 H22 2.3327 no . . H5 H34 2.4904 no . . H20A H35A 2.6950 no . . H20A H40A 3.5502 no . . H20A H40B 3.4375 no . . H20A H45A 2.8623 no . . H20A H45B 2.3199 no . . H20B H35A 3.5972 no . . H20B H40A 2.9469 no . . H20B H40B 2.3365 no . . H20B H45A 2.3337 no . . H20B H45B 2.3962 no . . H22 H44 2.3537 no . . H24A H26A 3.1764 no . . H24A H26B 2.4492 no . . H24A H50A 2.8714 no . . H24A H50B 2.3820 no . . H24A H65 2.6112 no . . H24B H26A 2.4484 no . . H24B H26B 2.5787 no . . H24B H38 3.4906 no . . H24B H39B 3.1726 no . . H24B H41 2.9765 no . . H24B H50A 2.3807 no . . H24B H50B 2.3628 no . . H26A H39B 2.7080 no . . H26A H40A 2.8617 no . . H26A H40B 2.3275 no . . H26A H41 3.4534 no . . H26B H40A 2.3297 no . . H26B H40B 2.4065 no . . H26B H65 3.2136 no . . H26B H72 3.1456 no . . H28 H32A 2.3294 no . . H28 H32B 2.4348 no . . H28 H34 2.2775 no . . H28 H71A 3.5930 no . . H31A H32A 2.2805 no . . H31A H32B 2.4276 no . . H31A H50B 3.3199 no . . H31A H75A 2.6782 no . . H31A H81A 3.4338 no . . H31B H32A 2.4104 no . . H31B H32B 2.8514 no . . H31B H50A 2.8994 no . . H31B H50B 2.1809 no . . H32B H50A 3.1576 no . . H32B H71A 3.5565 no . . H34 H69B 3.4105 no . . H35A H39A 2.3117 no . . H35A H39B 2.3614 no . . H35A H71B 3.1842 no . . H35B H39A 2.3493 no . . H35B H39B 2.8428 no . . H35B H71A 2.6882 no . . H35B H71B 2.1215 no . . H36 H56 2.2935 no . . H36 H58 2.4823 no . . H37 H45B 3.0329 no . . H37 H58 2.3297 no . . H38 H41 2.3122 no . . H38 H67 2.5066 no . . H39A H41 2.2422 no . . H39B H41 2.4468 no . . H39B H50A 2.8107 no . . H39B H71A 3.5730 no . . H40A H45A 2.2737 no . . H40A H65 3.2655 no . . H40A H72 3.3959 no . . H40B H45A 2.8866 no . . H41 H50A 3.3204 no . . H44 H60A 2.3060 no . . H44 H60B 2.2994 no . . H45A H73 3.2100 no . . H47 H64 2.3110 no . . H47 H73 2.9301 no . . H47 H75B 3.4105 no . . H48 H54 2.3189 no . . H48 H70 2.3565 no . . H54 H60B 3.1847 no . . H56 H64 2.3439 no . . H65 H72 2.2702 no . . H65 H75A 2.9917 no . . H65 H75B 3.4656 no . . H66A H76A 2.8269 no . . H66A H76B 2.3124 no . . H66A H76C 2.3351 no . . H66B H76A 2.3487 no . . H66B H76B 2.8261 no . . H66B H76C 2.2994 no . . H67 H70 2.2912 no . . H69A H71A 2.8566 no . . H69A H71B 2.3787 no . . H69A H79 2.8690 no . . H69B H71A 2.3810 no . . H69B H71B 2.3272 no . . H69B H79 2.3619 no . . H72 H74 2.4752 no . . H73 H80 2.3368 no . . H75A H81A 2.1612 no . . H75A H81B 2.7592 no . . H75B H81A 2.3655 no . . H75B H81B 2.1538 no . . H78 H79 2.3111 no . . H78 H81A 2.7658 no . . H78 H81B 2.4209 no . . S2 H20B 3.4902 no . 1_665 S2 H32A 3.4545 no . . S2 H40B 3.5895 no . 1_665 S2 H69A 3.5820 no . 1_655 S2 H72 3.4917 no . 1_565 S2 H81A 3.3213 no . . F10 H37 3.5705 no . 1_655 F10 H58 2.7370 no . 1_655 F10 H72 2.8697 no . 1_565 F10 H74 3.3902 no . 1_565 F10 H81A 2.9130 no . . F12 H20B 2.8108 no . 1_665 F12 H40B 3.3417 no . 1_665 F12 H45A 2.5082 no . 1_665 F12 H45B 3.0626 no . 1_665 F12 H56 3.0454 no . 2_566 F12 H65 3.2651 no . 1_565 F12 H72 2.7681 no . 1_565 F82 H37 3.3900 no . 1_655 F82 H40B 3.2578 no . 1_665 F82 H58 2.9275 no . 1_655 F82 H78 2.9636 no . 1_655 O4 H70 3.5939 no . 1_455 O6 H66B 3.0250 no . . O6 H71B 3.4738 no . 1_655 O8 H20A 2.7369 no . 1_655 O9 H20B 2.7368 no . 1_665 O9 H40B 2.4339 no . 1_665 O9 H68A 2.6198 no . . O9 H68C 2.9596 no . . O9 H69A 3.1233 no . 1_655 O9 H69B 3.3787 no . 1_655 O9 H79 3.0444 no . 1_655 O11 H31B 2.6358 no . 1_455 O15 H28 3.1757 no . . O15 H32A 3.4634 no . . O15 H38 3.3031 no . 1_565 O15 H69B 3.1820 no . 1_655 O15 H71B 3.5526 no . 1_655 O21 H5 2.7219 no . 1_655 O21 H34 2.7734 no . 1_655 O21 H39A 2.8946 no . 1_665 O21 H41 3.3775 no . 1_665 O21 H67 3.1552 no . 1_565 O21 H69B 3.2020 no . 1_655 O53 H68A 2.7604 no . 1_445 O53 H68B 3.5014 no . 1_445 O55 H31A 2.4208 no . . O55 H32A 2.9650 no . . O55 H32B 3.5740 no . . O55 H37 2.6060 no . 1_655 O55 H69A 3.0399 no . 1_655 O55 H75A 3.3730 no . . O55 H81A 2.6734 no . . O62 H20B 3.5649 no . 1_665 O62 H24A 3.0964 no . 1_565 O62 H26B 2.7522 no . 1_565 O62 H65 3.5806 no . 1_565 O62 H72 2.5538 no . 1_565 O62 H78 3.3501 no . . O62 H81A 3.2294 no . . C5 H44 3.2159 no . 3_556 C5 H60A 3.2095 no . 3_556 C5 H60B 3.3540 no . 3_556 C5 H66A 2.7163 no . 1_455 C5 H70 3.1667 no . 3_656 C5 H76B 3.4633 no . 1_455 C5 H76C 3.5437 no . 1_455 C13 H64 2.9642 no . 2_456 C16 H66B 3.4812 no . . C17 H66A 3.2044 no . 1_455 C17 H70 3.4940 no . 3_656 C17 H76A 3.4610 no . . C19 H22 3.1674 no . 3_546 C19 H35B 3.5349 no . 1_655 C19 H68B 3.4666 no . 1_545 C19 H76C 3.2973 no . 3_646 C20 H24A 3.1901 no . 1_455 C20 H31B 3.4397 no . 1_455 C20 H50B 3.3906 no . 1_455 C20 H68A 3.1148 no . 1_445 C22 H48 3.2550 no . 1_455 C22 H60A 3.0636 no . 3_556 C22 H60B 3.4352 no . 3_556 C22 H66A 3.2864 no . 1_455 C22 H70 2.9097 no . 3_656 C22 H76B 3.5992 no . 1_455 C22 H76C 3.2142 no . 1_455 C23 H64 3.0340 no . 2_456 C24 H20A 3.4348 no . 1_655 C24 H20B 3.4428 no . 1_655 C24 H68B 3.5313 no . 1_545 C24 H68C 3.0039 no . 1_545 C25 H22 3.2030 no . 3_546 C25 H35B 3.4109 no . 1_655 C25 H76C 3.5789 no . 3_646 C26 H68A 3.4829 no . 1_445 C26 H79 2.8948 no . 1_545 C27 H22 2.9580 no . 3_546 C28 H66B 3.1630 no . . C28 H76A 3.4034 no . . C29 H47 3.4609 no . 2_456 C29 H64 3.0643 no . 2_456 C31 H20A 2.8960 no . 1_655 C31 H69A 3.2251 no . 1_655 C32 H69A 3.4026 no . 1_655 C34 H66A 3.5824 no . 1_455 C34 H76A 3.2503 no . . C35 H31B 3.0199 no . 1_455 C35 H50B 3.1983 no . 1_455 C35 H68B 2.9288 no . 1_445 C36 H47 2.8559 no . 2_456 C37 H64 2.9721 no . 2_456 C37 H75A 3.4136 no . 1_455 C38 H22 3.0240 no . 3_546 C38 H44 3.2449 no . 3_546 C38 H68B 3.4596 no . 1_545 C39 H68B 3.1893 no . 1_445 C40 H68A 3.1042 no . 1_445 C40 H79 3.1653 no . 1_545 C41 H22 2.9273 no . 3_546 C41 H44 3.0430 no . 3_546 C42 H66B 2.9104 no . . C44 H5 3.1362 no . 3_546 C44 H41 3.5876 no . 3_556 C44 H48 2.7844 no . 1_455 C44 H70 2.9656 no . 3_656 C45 H65 3.5280 no . 1_455 C47 H73 3.5560 no . 2_556 C48 H35B 2.9122 no . 1_655 C48 H60A 3.2981 no . 1_655 C48 H76A 3.3226 no . 3_646 C48 H76B 3.5444 no . 3_646 C48 H76C 3.5223 no . 3_646 C49 H22 3.1210 no . 3_546 C50 H20A 3.0004 no . 1_655 C50 H35A 3.3520 no . 1_655 C50 H68B 3.3990 no . 1_545 C50 H68C 3.5769 no . 1_545 C51 H20B 3.5891 no . 1_665 C51 H40B 3.5474 no . 1_665 C51 H58 3.3691 no . 1_655 C51 H72 3.1314 no . 1_565 C52 H56 3.4854 no . 2_556 C54 H35B 3.0986 no . 1_655 C54 H66B 3.0917 no . . C54 H76B 3.4662 no . 3_646 C54 H76C 3.4270 no . . C56 H47 3.3781 no . 2_456 C56 H73 3.2623 no . 2_556 C57 H36 3.2988 no . 2_556 C58 H47 3.3159 no . 2_456 C58 H64 3.0003 no . 2_456 C59 H38 3.5433 no . 1_565 C59 H39A 3.4198 no . 1_665 C59 H67 3.2564 no . 1_565 C59 H69B 3.0832 no . 1_655 C60 H5 3.1069 no . 3_546 C60 H22 3.2438 no . 3_546 C60 H48 3.1489 no . 1_455 C60 H70 3.3240 no . 3_656 C61 H47 2.8911 no . 2_456 C61 H64 3.0575 no . 2_456 C63 H36 2.9796 no . 2_556 C63 H56 3.3572 no . 2_556 C64 H73 2.8281 no . 2_556 C64 H75B 3.4579 no . 2_456 C65 H45B 3.4653 no . 1_655 C65 H56 2.8945 no . 2_556 C66 H5 3.3466 no . 1_655 C66 H54 3.0829 no . . C66 H69B 3.4686 no . 1_655 C66 H71B 2.9793 no . 1_655 C67 H35B 3.3554 no . 1_655 C67 H39A 3.3580 no . 1_655 C67 H68B 3.4066 no . 1_545 C67 H76B 3.4651 no . 1_545 C67 H76C 3.1433 no . 3_646 C68 H20B 3.3011 no . 1_665 C68 H24A 3.4377 no . 1_565 C68 H24B 3.2286 no . 1_565 C68 H35A 2.9505 no . 1_665 C68 H39A 3.3303 no . 1_665 C68 H50B 3.2221 no . 1_565 C69 H31B 3.4518 no . 1_455 C69 H32A 3.5545 no . 1_455 C70 H35B 3.0499 no . 1_655 C70 H39A 3.2115 no . 1_655 C70 H60A 3.4985 no . 1_655 C70 H76A 3.2950 no . 3_646 C70 H76C 3.2447 no . 3_646 C71 H31B 3.2090 no . 1_455 C71 H66A 3.3127 no . 1_455 C71 H66B 3.4424 no . 1_455 C72 H36 3.4511 no . 2_556 C72 H56 2.8415 no . 2_556 C73 H64 3.4342 no . 2_456 C74 H36 3.1232 no . 2_556 C74 H78 3.4127 no . 1_545 C74 H80 3.3967 no . 2_546 C76 H5 3.4095 no . 1_655 C76 H22 3.4179 no . 1_655 C76 H38 3.4206 no . 1_565 C76 H54 3.1289 no . . C76 H67 3.3916 no . 1_565 C77 H36 3.4319 no . 1_545 C77 H36 3.5125 no . 2_556 C77 H80 3.4289 no . 2_546 C78 H26B 3.5276 no . 1_565 C79 H26A 3.5294 no . 1_565 C79 H26B 3.2480 no . 1_565 C79 H40B 3.3726 no . 1_565 H5 O21 2.7219 no . 1_455 H5 C44 3.1362 no . 3_556 H5 C60 3.1069 no . 3_556 H5 C66 3.3466 no . 1_455 H5 C76 3.4095 no . 1_455 H5 H44 2.5350 no . 3_556 H5 H60A 2.9107 no . 3_556 H5 H60B 2.7097 no . 3_556 H5 H66A 2.5758 no . 1_455 H5 H76B 2.9429 no . 1_455 H5 H76C 3.4445 no . 1_455 H20A O8 2.7369 no . 1_455 H20A C24 3.4348 no . 1_455 H20A C31 2.8960 no . 1_455 H20A C50 3.0004 no . 1_455 H20A H24A 2.8908 no . 1_455 H20A H31A 2.9791 no . 1_455 H20A H31B 2.4644 no . 1_455 H20A H50B 2.5894 no . 1_455 H20A H68A 3.3253 no . 1_445 H20A H68B 3.4539 no . 1_445 H20B S2 3.4902 no . 1_445 H20B F12 2.8108 no . 1_445 H20B O9 2.7368 no . 1_445 H20B O62 3.5649 no . 1_445 H20B C24 3.4428 no . 1_455 H20B C51 3.5891 no . 1_445 H20B C68 3.3011 no . 1_445 H20B H24A 2.5816 no . 1_455 H20B H50B 3.3752 no . 1_455 H20B H65 3.3117 no . 1_455 H20B H68A 2.6904 no . 1_445 H20B H68B 3.4650 no . 1_445 H20B H68C 3.2554 no . 1_445 H22 C19 3.1674 no . 3_556 H22 C25 3.2030 no . 3_556 H22 C27 2.9580 no . 3_556 H22 C38 3.0240 no . 3_556 H22 C41 2.9273 no . 3_556 H22 C49 3.1210 no . 3_556 H22 C60 3.2438 no . 3_556 H22 C76 3.4179 no . 1_455 H22 H38 3.5441 no . 3_556 H22 H41 3.4045 no . 3_556 H22 H48 3.5299 no . 1_455 H22 H60A 2.6553 no . 3_556 H22 H60B 2.8921 no . 3_556 H22 H66A 3.5122 no . 1_455 H22 H70 3.2727 no . 3_656 H22 H76B 3.2023 no . 1_455 H22 H76C 2.8371 no . 1_455 H24A O62 3.0964 no . 1_545 H24A C20 3.1901 no . 1_655 H24A C68 3.4377 no . 1_545 H24A H20A 2.8908 no . 1_655 H24A H20B 2.5816 no . 1_655 H24A H68A 3.5462 no . 1_545 H24A H68B 3.4668 no . 1_545 H24A H68C 2.7943 no . 1_545 H24B C68 3.2286 no . 1_545 H24B H68B 3.1698 no . 1_545 H24B H68C 2.4574 no . 1_545 H26A C79 3.5294 no . 1_545 H26A H68A 2.9032 no . 1_445 H26A H79 2.6371 no . 1_545 H26B O62 2.7522 no . 1_545 H26B C78 3.5276 no . 1_545 H26B C79 3.2480 no . 1_545 H26B H78 3.3173 no . 1_545 H26B H79 2.5663 no . 1_545 H28 O15 3.1757 no . . H28 H66B 3.3088 no . . H31A O55 2.4208 no . . H31A H20A 2.9791 no . 1_655 H31A H37 3.1346 no . 1_655 H31A H69A 3.0172 no . 1_655 H31B O11 2.6358 no . 1_655 H31B C20 3.4397 no . 1_655 H31B C35 3.0199 no . 1_655 H31B C69 3.4518 no . 1_655 H31B C71 3.2090 no . 1_655 H31B H20A 2.4644 no . 1_655 H31B H35A 2.6873 no . 1_655 H31B H35B 3.1628 no . 1_655 H31B H69A 2.7969 no . 1_655 H31B H71B 3.0809 no . 1_655 H32A S2 3.4545 no . . H32A O15 3.4634 no . . H32A O55 2.9650 no . . H32A C69 3.5545 no . 1_655 H32A H66B 3.3141 no . . H32A H69A 2.7740 no . 1_655 H32A H71B 3.4112 no . 1_655 H32B O55 3.5740 no . . H34 O21 2.7734 no . 1_455 H34 H38 3.3802 no . 1_565 H34 H41 3.0304 no . 1_565 H34 H44 3.5379 no . 3_556 H34 H66A 3.4952 no . 1_455 H34 H76A 3.5281 no . . H35A C50 3.3520 no . 1_455 H35A C68 2.9505 no . 1_445 H35A H31B 2.6873 no . 1_455 H35A H50B 2.3816 no . 1_455 H35A H68A 2.9778 no . 1_445 H35A H68B 2.1294 no . 1_445 H35A H68C 3.5362 no . 1_445 H35B C19 3.5349 no . 1_455 H35B C25 3.4109 no . 1_455 H35B C48 2.9122 no . 1_455 H35B C54 3.0986 no . 1_455 H35B C67 3.3554 no . 1_455 H35B C70 3.0499 no . 1_455 H35B H31B 3.1628 no . 1_455 H35B H48 3.2682 no . 1_455 H35B H50B 3.2665 no . 1_455 H35B H54 3.5472 no . 1_455 H35B H68B 3.2257 no . 1_445 H35B H70 3.4723 no . 1_455 H36 C57 3.2988 no . 2_456 H36 C63 2.9796 no . 2_456 H36 C72 3.4511 no . 2_456 H36 C74 3.1232 no . 2_456 H36 C77 3.4319 no . 1_565 H36 C77 3.5125 no . 2_456 H36 H47 3.0463 no . 2_456 H36 H74 3.4641 no . 2_456 H36 H80 3.5690 no . 1_565 H37 F10 3.5705 no . 1_455 H37 F82 3.3900 no . 1_455 H37 O55 2.6060 no . 1_455 H37 H31A 3.1346 no . 1_455 H37 H64 3.4983 no . 2_456 H37 H75A 2.8240 no . 1_455 H37 H81A 3.3583 no . 1_455 H38 O15 3.3031 no . 1_545 H38 C59 3.5433 no . 1_545 H38 C76 3.4206 no . 1_545 H38 H22 3.5441 no . 3_546 H38 H34 3.3802 no . 1_545 H38 H44 3.2110 no . 3_546 H38 H68B 3.3325 no . 1_545 H38 H68C 3.4137 no . 1_545 H38 H76A 2.8765 no . 1_545 H38 H76B 3.1906 no . 1_545 H39A O21 2.8946 no . 1_445 H39A C59 3.4198 no . 1_445 H39A C67 3.3580 no . 1_455 H39A C68 3.3303 no . 1_445 H39A C70 3.2115 no . 1_455 H39A H67 3.3430 no . 1_455 H39A H68A 3.4013 no . 1_445 H39A H68B 2.7559 no . 1_445 H39A H70 3.0926 no . 1_455 H39B H68A 3.4611 no . 1_445 H39B H68B 3.3793 no . 1_445 H40B S2 3.5895 no . 1_445 H40B F12 3.3417 no . 1_445 H40B F82 3.2578 no . 1_445 H40B O9 2.4339 no . 1_445 H40B C51 3.5474 no . 1_445 H40B C79 3.3726 no . 1_545 H40B H68A 2.7471 no . 1_445 H40B H78 3.4194 no . 1_545 H40B H79 2.5660 no . 1_545 H41 O21 3.3775 no . 1_445 H41 C44 3.5876 no . 3_546 H41 H22 3.4045 no . 3_546 H41 H34 3.0304 no . 1_545 H41 H44 2.8623 no . 3_546 H44 C5 3.2159 no . 3_546 H44 C38 3.2449 no . 3_556 H44 C41 3.0430 no . 3_556 H44 H5 2.5350 no . 3_546 H44 H34 3.5379 no . 3_546 H44 H38 3.2110 no . 3_556 H44 H41 2.8623 no . 3_556 H44 H48 2.8069 no . 1_455 H44 H70 3.3232 no . 3_656 H45A F12 2.5082 no . 1_445 H45A H64 3.5005 no . 2_456 H45B F12 3.0626 no . 1_445 H45B C65 3.4653 no . 1_455 H45B H56 3.2930 no . 2_456 H45B H64 3.0716 no . 2_456 H45B H65 2.7332 no . 1_455 H45B H75A 2.9348 no . 1_455 H47 C29 3.4609 no . 2_556 H47 C36 2.8559 no . 2_556 H47 C56 3.3781 no . 2_556 H47 C58 3.3159 no . 2_556 H47 C61 2.8911 no . 2_556 H47 H36 3.0463 no . 2_556 H47 H58 3.4745 no . 2_556 H48 C22 3.2550 no . 1_655 H48 C44 2.7844 no . 1_655 H48 C60 3.1489 no . 1_655 H48 H22 3.5299 no . 1_655 H48 H35B 3.2682 no . 1_655 H48 H44 2.8069 no . 1_655 H48 H60A 2.6338 no . 1_655 H48 H76A 3.4782 no . 3_646 H48 H76C 3.3517 no . . H50B C20 3.3906 no . 1_655 H50B C35 3.1983 no . 1_655 H50B C68 3.2221 no . 1_545 H50B H20A 2.5894 no . 1_655 H50B H20B 3.3752 no . 1_655 H50B H35A 2.3816 no . 1_655 H50B H35B 3.2665 no . 1_655 H50B H68A 3.5461 no . 1_545 H50B H68B 2.5755 no . 1_545 H50B H68C 3.1077 no . 1_545 H54 C66 3.0829 no . . H54 C76 3.1289 no . . H54 H35B 3.5472 no . 1_655 H54 H66A 3.4122 no . . H54 H66B 2.3671 no . . H54 H76A 3.2800 no . . H54 H76C 2.6007 no . . H56 F12 3.0454 no . 2_466 H56 C52 3.4854 no . 2_456 H56 C63 3.3572 no . 2_456 H56 C65 2.8945 no . 2_456 H56 C72 2.8415 no . 2_456 H56 H45B 3.2930 no . 2_556 H56 H65 3.0910 no . 2_456 H56 H72 3.0275 no . 2_456 H56 H73 3.3036 no . 2_556 H58 F10 2.7370 no . 1_455 H58 F82 2.9275 no . 1_455 H58 C51 3.3691 no . 1_455 H58 H47 3.4745 no . 2_456 H58 H64 3.5326 no . 2_456 H60A C5 3.2095 no . 3_546 H60A C22 3.0636 no . 3_546 H60A C48 3.2981 no . 1_455 H60A C70 3.4985 no . 1_455 H60A H5 2.9107 no . 3_546 H60A H22 2.6553 no . 3_546 H60A H48 2.6338 no . 1_455 H60A H70 3.0196 no . 1_455 H60B C5 3.3540 no . 3_546 H60B C22 3.4352 no . 3_546 H60B H5 2.7097 no . 3_546 H60B H22 2.8921 no . 3_546 H60B H67 3.0613 no . 3_656 H60B H70 3.0611 no . 3_656 H60B H76B 3.0093 no . 3_646 H64 C13 2.9642 no . 2_556 H64 C23 3.0340 no . 2_556 H64 C29 3.0643 no . 2_556 H64 C37 2.9721 no . 2_556 H64 C58 3.0003 no . 2_556 H64 C61 3.0575 no . 2_556 H64 C73 3.4342 no . 2_556 H64 H37 3.4983 no . 2_556 H64 H45A 3.5005 no . 2_556 H64 H45B 3.0716 no . 2_556 H64 H58 3.5326 no . 2_556 H64 H73 2.5471 no . 2_556 H64 H75B 3.3782 no . 2_456 H65 F12 3.2651 no . 1_545 H65 O62 3.5806 no . 1_545 H65 C45 3.5280 no . 1_655 H65 H20B 3.3117 no . 1_655 H65 H45B 2.7332 no . 1_655 H65 H56 3.0910 no . 2_556 H66A C5 2.7163 no . 1_655 H66A C17 3.2044 no . 1_655 H66A C22 3.2864 no . 1_655 H66A C34 3.5824 no . 1_655 H66A C71 3.3127 no . 1_655 H66A H5 2.5758 no . 1_655 H66A H22 3.5122 no . 1_655 H66A H34 3.4952 no . 1_655 H66A H54 3.4122 no . . H66A H69B 3.0528 no . 1_655 H66A H71A 3.3345 no . 1_655 H66A H71B 2.6452 no . 1_655 H66B O6 3.0250 no . . H66B C16 3.4812 no . . H66B C28 3.1630 no . . H66B C42 2.9104 no . . H66B C54 3.0917 no . . H66B C71 3.4424 no . 1_655 H66B H28 3.3088 no . . H66B H32A 3.3141 no . . H66B H54 2.3671 no . . H66B H69B 3.5609 no . 1_655 H66B H71B 2.5148 no . 1_655 H67 O21 3.1552 no . 1_545 H67 C59 3.2564 no . 1_545 H67 C76 3.3916 no . 1_545 H67 H39A 3.3430 no . 1_655 H67 H60B 3.0613 no . 3_646 H67 H68B 3.2674 no . 1_545 H67 H76A 3.5129 no . 1_545 H67 H76B 2.5453 no . 1_545 H67 H76C 3.5047 no . 3_646 H68A O9 2.6198 no . . H68A O53 2.7604 no . 1_665 H68A C20 3.1148 no . 1_665 H68A C26 3.4829 no . 1_665 H68A C40 3.1042 no . 1_665 H68A H20A 3.3253 no . 1_665 H68A H20B 2.6904 no . 1_665 H68A H24A 3.5462 no . 1_565 H68A H26A 2.9032 no . 1_665 H68A H35A 2.9778 no . 1_665 H68A H39A 3.4013 no . 1_665 H68A H39B 3.4611 no . 1_665 H68A H40B 2.7471 no . 1_665 H68A H50B 3.5461 no . 1_565 H68A H69B 3.4519 no . 1_655 H68B O53 3.5014 no . 1_665 H68B C19 3.4666 no . 1_565 H68B C24 3.5313 no . 1_565 H68B C35 2.9288 no . 1_665 H68B C38 3.4596 no . 1_565 H68B C39 3.1893 no . 1_665 H68B C50 3.3990 no . 1_565 H68B C67 3.4066 no . 1_565 H68B H20A 3.4539 no . 1_665 H68B H20B 3.4650 no . 1_665 H68B H24A 3.4668 no . 1_565 H68B H24B 3.1698 no . 1_565 H68B H35A 2.1294 no . 1_665 H68B H35B 3.2257 no . 1_665 H68B H38 3.3325 no . 1_565 H68B H39A 2.7559 no . 1_665 H68B H39B 3.3793 no . 1_665 H68B H50B 2.5755 no . 1_565 H68B H67 3.2674 no . 1_565 H68C O9 2.9596 no . . H68C C24 3.0039 no . 1_565 H68C C50 3.5769 no . 1_565 H68C H20B 3.2554 no . 1_665 H68C H24A 2.7943 no . 1_565 H68C H24B 2.4574 no . 1_565 H68C H35A 3.5362 no . 1_665 H68C H38 3.4137 no . 1_565 H68C H50B 3.1077 no . 1_565 H69A S2 3.5820 no . 1_455 H69A O9 3.1233 no . 1_455 H69A O55 3.0399 no . 1_455 H69A C31 3.2251 no . 1_455 H69A C32 3.4026 no . 1_455 H69A H31A 3.0172 no . 1_455 H69A H31B 2.7969 no . 1_455 H69A H32A 2.7740 no . 1_455 H69B O9 3.3787 no . 1_455 H69B O15 3.1820 no . 1_455 H69B O21 3.2020 no . 1_455 H69B C59 3.0832 no . 1_455 H69B C66 3.4686 no . 1_455 H69B H66A 3.0528 no . 1_455 H69B H66B 3.5609 no . 1_455 H69B H68A 3.4519 no . 1_455 H70 O4 3.5939 no . 1_655 H70 C5 3.1667 no . 3_646 H70 C17 3.4940 no . 3_646 H70 C22 2.9097 no . 3_646 H70 C44 2.9656 no . 3_646 H70 C60 3.3240 no . 3_646 H70 H22 3.2727 no . 3_646 H70 H35B 3.4723 no . 1_655 H70 H39A 3.0926 no . 1_655 H70 H44 3.3232 no . 3_646 H70 H60A 3.0196 no . 1_655 H70 H60B 3.0611 no . 3_646 H70 H76A 3.4254 no . 3_646 H71A H66A 3.3345 no . 1_455 H71B O6 3.4738 no . 1_455 H71B O15 3.5526 no . 1_455 H71B C66 2.9793 no . 1_455 H71B H31B 3.0809 no . 1_455 H71B H32A 3.4112 no . 1_455 H71B H66A 2.6452 no . 1_455 H71B H66B 2.5148 no . 1_455 H72 S2 3.4917 no . 1_545 H72 F10 2.8697 no . 1_545 H72 F12 2.7681 no . 1_545 H72 O62 2.5538 no . 1_545 H72 C51 3.1314 no . 1_545 H72 H56 3.0275 no . 2_556 H72 H78 3.4134 no . 1_545 H73 C47 3.5560 no . 2_456 H73 C56 3.2623 no . 2_456 H73 C64 2.8281 no . 2_456 H73 H56 3.3036 no . 2_456 H73 H64 2.5471 no . 2_456 H74 F10 3.3902 no . 1_545 H74 H36 3.4641 no . 2_556 H74 H78 2.9775 no . 1_545 H74 H80 2.9818 no . 2_546 H74 H81A 3.3430 no . 1_545 H74 H81B 3.0080 no . 1_545 H75A O55 3.3730 no . . H75A C37 3.4136 no . 1_655 H75A H37 2.8240 no . 1_655 H75A H45B 2.9348 no . 1_655 H75B C64 3.4579 no . 2_556 H75B H64 3.3782 no . 2_556 H76A C17 3.4610 no . . H76A C28 3.4034 no . . H76A C34 3.2503 no . . H76A C48 3.3226 no . 3_656 H76A C70 3.2950 no . 3_656 H76A H34 3.5281 no . . H76A H38 2.8765 no . 1_565 H76A H48 3.4782 no . 3_656 H76A H54 3.2800 no . . H76A H67 3.5129 no . 1_565 H76A H70 3.4254 no . 3_656 H76B C5 3.4633 no . 1_655 H76B C22 3.5992 no . 1_655 H76B C48 3.5444 no . 3_656 H76B C54 3.4662 no . 3_656 H76B C67 3.4651 no . 1_565 H76B H5 2.9429 no . 1_655 H76B H22 3.2023 no . 1_655 H76B H38 3.1906 no . 1_565 H76B H60B 3.0093 no . 3_656 H76B H67 2.5453 no . 1_565 H76C C5 3.5437 no . 1_655 H76C C19 3.2973 no . 3_656 H76C C22 3.2142 no . 1_655 H76C C25 3.5789 no . 3_656 H76C C48 3.5223 no . 3_656 H76C C54 3.4270 no . . H76C C67 3.1433 no . 3_656 H76C C70 3.2447 no . 3_656 H76C H5 3.4445 no . 1_655 H76C H22 2.8371 no . 1_655 H76C H48 3.3517 no . . H76C H54 2.6007 no . . H76C H67 3.5047 no . 3_656 H78 F82 2.9636 no . 1_455 H78 O62 3.3501 no . . H78 C74 3.4127 no . 1_565 H78 H26B 3.3173 no . 1_565 H78 H40B 3.4194 no . 1_565 H78 H72 3.4134 no . 1_565 H78 H74 2.9775 no . 1_565 H79 O9 3.0444 no . 1_455 H79 C26 2.8948 no . 1_565 H79 C40 3.1653 no . 1_565 H79 H26A 2.6371 no . 1_565 H79 H26B 2.5663 no . 1_565 H79 H40B 2.5660 no . 1_565 H80 C74 3.3967 no . 2_446 H80 C77 3.4289 no . 2_446 H80 H36 3.5690 no . 1_545 H80 H74 2.9818 no . 2_446 H81A S2 3.3213 no . . H81A F10 2.9130 no . . H81A O55 2.6734 no . . H81A O62 3.2294 no . . H81A H37 3.3583 no . 1_655 H81A H74 3.3430 no . 1_565 H81B H74 3.0080 no . 1_565 #============================================================================== #============================================================================== # 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 #==============================================================================