# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_General _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef 'web_deposit_cif_file_0_SeijiShirakawa_1293251721.cif' _audit_creation_date 2010-12-11 _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_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 S.Shirakawa ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; S.Terao '' '' 'Rongjun He' '' '' K.Mauoka '' '' _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 (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_sc0763_merge _database_code_depnum_ccdc_archive 'CCDC 805745' #TrackingRef 'web_deposit_cif_file_0_SeijiShirakawa_1293251721.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C58 H54 N2 O6' _chemical_formula_moiety 'C54 H48 N O2, C4 H6 N O4' _chemical_formula_weight 875.07 _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 12.455(5) _cell_length_b 15.315(6) _cell_length_c 32.002(13) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 6104(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9984 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 25.30 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.090 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.070 _exptl_crystal_density_diffrn 0.952 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1856.00 _exptl_absorpt_coefficient_mu 0.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.831 _exptl_absorpt_correction_T_max 0.996 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 35075 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_theta_max 25.34 _diffrn_reflns_theta_full 25.33 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 38 _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 6146 _reflns_number_gt 4736 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1175 _refine_ls_wR_factor_ref 0.3484 _refine_ls_number_restraints 766 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6146 _refine_ls_number_parameters 627 _refine_ls_goodness_of_fit_ref 1.360 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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 0.530 _refine_diff_density_min -0.360 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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) ; 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) ; #============================================================================== # 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 O1 O 0.4403(4) 0.4649(4) 0.28555(14) 0.0735(12) Uani 1.0 4 d . . . O2 O 0.3420(5) 0.8988(3) 0.35111(15) 0.0754(13) Uani 1.0 4 d . . . O3 O 0.5618(5) 0.9453(4) 0.29851(16) 0.0806(13) Uani 1.0 4 d . . . O4 O 0.5556(4) 0.8304(4) 0.33911(17) 0.0818(14) Uani 1.0 4 d . . . O5 O 0.7596(5) 0.9903(6) 0.2706(3) 0.117(2) Uani 1.0 4 d . . . O6 O 0.8818(5) 0.8995(6) 0.2899(3) 0.132(3) Uani 1.0 4 d . . . N1 N 0.3558(4) 0.6606(4) 0.33025(15) 0.0574(10) Uani 1.0 4 d . . . N2 N 0.6079(5) 0.8821(4) 0.31515(17) 0.0675(13) Uani 1.0 4 d . . . C1 C 0.4873(6) 0.6824(4) 0.41290(18) 0.0587(12) Uani 1.0 4 d . . . C2 C 0.4087(5) 0.7378(4) 0.39962(19) 0.0586(12) Uani 1.0 4 d . . . C3 C 0.4047(6) 0.8288(5) 0.4119(2) 0.0657(12) Uani 1.0 4 d . . . C4 C 0.4874(7) 0.8586(5) 0.4371(3) 0.0732(14) Uani 1.0 4 d . . . C5 C 0.5755(7) 0.8063(5) 0.4475(3) 0.0760(14) Uani 1.0 4 d . . . C6 C 0.6673(8) 0.8428(7) 0.4682(3) 0.0915(19) Uani 1.0 4 d . . . C7 C 0.7551(9) 0.7961(8) 0.4750(3) 0.100(2) Uani 1.0 4 d . . . C8 C 0.7598(7) 0.7085(8) 0.4624(3) 0.0921(19) Uani 1.0 4 d . . . C9 C 0.6731(6) 0.6693(6) 0.4440(3) 0.0793(16) Uani 1.0 4 d . . . C10 C 0.5806(6) 0.7167(5) 0.4350(2) 0.0678(13) Uani 1.0 4 d . . . C11 C 0.4857(6) 0.5835(4) 0.40468(19) 0.0613(12) Uani 1.0 4 d . . . C12 C 0.4857(6) 0.5565(4) 0.36340(19) 0.0596(12) Uani 1.0 4 d . . . C13 C 0.5054(7) 0.4627(5) 0.3550(2) 0.0725(14) Uani 1.0 4 d . . . C14 C 0.5074(8) 0.4076(5) 0.3862(3) 0.0812(17) Uani 1.0 4 d . . . C15 C 0.4985(9) 0.4335(5) 0.4293(3) 0.0845(16) Uani 1.0 4 d . . . C16 C 0.5034(10) 0.3725(6) 0.4622(3) 0.099(2) Uani 1.0 4 d . . . C17 C 0.4962(10) 0.3972(6) 0.5027(3) 0.103(2) Uani 1.0 4 d . . . C18 C 0.4851(10) 0.4892(6) 0.5126(3) 0.098(2) Uani 1.0 4 d . . . C19 C 0.4841(8) 0.5496(6) 0.4813(2) 0.0811(17) Uani 1.0 4 d . . . C20 C 0.4909(8) 0.5255(5) 0.4392(2) 0.0753(15) Uani 1.0 4 d . . . C21 C 0.3202(5) 0.6942(4) 0.37205(19) 0.0589(13) Uani 1.0 4 d . . . C22 C 0.3537(5) 0.7319(5) 0.29652(19) 0.0607(13) Uani 1.0 4 d . . . C23 C 0.2388(6) 0.7656(6) 0.2874(3) 0.0798(16) Uani 1.0 4 d . . . C24 C 0.1618(6) 0.6919(6) 0.2766(3) 0.0884(17) Uani 1.0 4 d . . . C25 C 0.1635(6) 0.6261(6) 0.3126(3) 0.0796(16) Uani 1.0 4 d . . . C26 C 0.2795(6) 0.5879(5) 0.3187(3) 0.0684(14) Uani 1.0 4 d . . . C27 C 0.4715(5) 0.6249(5) 0.33063(19) 0.0582(12) Uani 1.0 4 d . . . C28 C 0.0492(8) 0.7333(8) 0.2724(4) 0.111(3) Uani 1.0 4 d . . . C29 C 0.3226(7) 0.8929(5) 0.3963(3) 0.0746(14) Uani 1.0 4 d . . . C30 C 0.3323(9) 0.9849(6) 0.4162(3) 0.0939(18) Uani 1.0 4 d . . . C31 C 0.2837(10) 1.0033(7) 0.4528(4) 0.113(3) Uani 1.0 4 d . . . C32 C 0.2962(11) 1.0847(8) 0.4728(5) 0.128(3) Uani 1.0 4 d . . . C33 C 0.3472(12) 1.1506(7) 0.4509(5) 0.130(3) Uani 1.0 4 d . . . C34 C 0.3951(12) 1.1361(7) 0.4131(4) 0.124(3) Uani 1.0 4 d . . . C35 C 0.3876(10) 1.0513(6) 0.3946(4) 0.110(3) Uani 1.0 4 d . . . C36 C 0.2053(7) 0.8649(6) 0.4016(3) 0.0773(15) Uani 1.0 4 d . . . C37 C 0.1283(7) 0.8981(6) 0.3749(3) 0.0875(18) Uani 1.0 4 d . . . C38 C 0.0222(8) 0.8712(7) 0.3795(3) 0.0969(19) Uani 1.0 4 d . . . C39 C -0.0084(7) 0.8199(7) 0.4098(3) 0.097(2) Uani 1.0 4 d . . . C40 C 0.0666(7) 0.7858(6) 0.4374(3) 0.0881(18) Uani 1.0 4 d . . . C41 C 0.1722(7) 0.8091(6) 0.4325(3) 0.0798(17) Uani 1.0 4 d . . . C42 C 0.5301(7) 0.4360(5) 0.3086(3) 0.0759(13) Uani 1.0 4 d . . . C43 C 0.6352(7) 0.4784(6) 0.2934(3) 0.0847(16) Uani 1.0 4 d . . . C44 C 0.7106(8) 0.5151(8) 0.3185(4) 0.106(3) Uani 1.0 4 d . . . C45 C 0.8041(9) 0.5518(9) 0.3039(4) 0.122(3) Uani 1.0 4 d . . . C46 C 0.8126(9) 0.5564(9) 0.2572(4) 0.121(3) Uani 1.0 4 d . . . C47 C 0.7480(7) 0.5193(7) 0.2349(4) 0.102(3) Uani 1.0 4 d . . . C48 C 0.6545(6) 0.4823(5) 0.2514(3) 0.0829(18) Uani 1.0 4 d . . . C55 C 0.7527(7) 0.7757(8) 0.3277(4) 0.106(3) Uani 1.0 4 d . . . C56 C 0.7112(6) 0.8602(7) 0.3091(3) 0.0911(18) Uani 1.0 4 d . . . C57 C 0.7830(7) 0.9190(8) 0.2856(4) 0.110(2) Uani 1.0 4 d . . . C58 C 0.9613(8) 0.9506(10) 0.2687(5) 0.137(4) Uani 1.0 4 d . . . H1 H 0.4513 0.4567 0.2600 0.0882 Uiso 1.0 4 calc R . . H2 H 0.4047 0.9169 0.3468 0.0905 Uiso 1.0 4 calc R . . H4 H 0.4841 0.9165 0.4477 0.0879 Uiso 1.0 4 calc R . . H6 H 0.6650 0.9018 0.4772 0.1098 Uiso 1.0 4 calc R . . H7 H 0.8151 0.8221 0.4885 0.1195 Uiso 1.0 4 calc R . . H8 H 0.8238 0.6760 0.4666 0.1105 Uiso 1.0 4 calc R . . H9 H 0.6760 0.6089 0.4373 0.0951 Uiso 1.0 4 calc R . . H14 H 0.5153 0.3472 0.3801 0.0974 Uiso 1.0 4 calc R . . H16 H 0.5120 0.3124 0.4557 0.1183 Uiso 1.0 4 calc R . . H17 H 0.4984 0.3548 0.5244 0.1235 Uiso 1.0 4 calc R . . H18 H 0.4785 0.5074 0.5409 0.1171 Uiso 1.0 4 calc R . . H19 H 0.4786 0.6098 0.4883 0.0973 Uiso 1.0 4 calc R . . H21A H 0.2890 0.6449 0.3879 0.0706 Uiso 1.0 4 calc R . . H21B H 0.2622 0.7374 0.3675 0.0706 Uiso 1.0 4 calc R . . H22A H 0.3850 0.7083 0.2704 0.0728 Uiso 1.0 4 calc R . . H22B H 0.3990 0.7814 0.3057 0.0728 Uiso 1.0 4 calc R . . H23A H 0.2115 0.7971 0.3122 0.0957 Uiso 1.0 4 calc R . . H23B H 0.2415 0.8074 0.2638 0.0957 Uiso 1.0 4 calc R . . H24 H 0.1834 0.6631 0.2498 0.1061 Uiso 1.0 4 calc R . . H25A H 0.1127 0.5780 0.3066 0.0956 Uiso 1.0 4 calc R . . H25B H 0.1402 0.6552 0.3387 0.0956 Uiso 1.0 4 calc R . . H26A H 0.2787 0.5432 0.3410 0.0821 Uiso 1.0 4 calc R . . H26B H 0.3037 0.5596 0.2925 0.0821 Uiso 1.0 4 calc R . . H27A H 0.4885 0.5998 0.3029 0.0698 Uiso 1.0 4 calc R . . H27B H 0.5222 0.6735 0.3359 0.0698 Uiso 1.0 4 calc R . . H28A H 0.0415 0.7804 0.2929 0.1330 Uiso 1.0 4 calc R . . H28B H -0.0058 0.6888 0.2774 0.1330 Uiso 1.0 4 calc R . . H28C H 0.0405 0.7571 0.2442 0.1330 Uiso 1.0 4 calc R . . H31 H 0.2397 0.9600 0.4655 0.1351 Uiso 1.0 4 calc R . . H32 H 0.2703 1.0940 0.5004 0.1535 Uiso 1.0 4 calc R . . H33 H 0.3490 1.2076 0.4625 0.1559 Uiso 1.0 4 calc R . . H34 H 0.4328 1.1817 0.3993 0.1484 Uiso 1.0 4 calc R . . H35 H 0.4194 1.0399 0.3681 0.1316 Uiso 1.0 4 calc R . . H37 H 0.1475 0.9387 0.3538 0.1049 Uiso 1.0 4 calc R . . H38 H -0.0297 0.8909 0.3598 0.1163 Uiso 1.0 4 calc R . . H39 H -0.0822 0.8058 0.4129 0.1159 Uiso 1.0 4 calc R . . H40 H 0.0453 0.7473 0.4592 0.1057 Uiso 1.0 4 calc R . . H41 H 0.2241 0.7857 0.4512 0.0958 Uiso 1.0 4 calc R . . H44 H 0.6981 0.5155 0.3478 0.1273 Uiso 1.0 4 calc R . . H45 H 0.8590 0.5726 0.3219 0.1461 Uiso 1.0 4 calc R . . H46 H 0.8693 0.5889 0.2448 0.1451 Uiso 1.0 4 calc R . . H47 H 0.7613 0.5154 0.2057 0.1222 Uiso 1.0 4 calc R . . H48 H 0.6026 0.4590 0.2327 0.0995 Uiso 1.0 4 calc R . . H55A H 0.7105 0.7266 0.3169 0.1270 Uiso 1.0 4 calc R . . H55B H 0.7460 0.7779 0.3582 0.1270 Uiso 1.0 4 calc R . . H55C H 0.8283 0.7679 0.3201 0.1270 Uiso 1.0 4 calc R . . H58A H 0.9582 1.0110 0.2787 0.1648 Uiso 1.0 4 calc R . . H58B H 0.9474 0.9494 0.2385 0.1648 Uiso 1.0 4 calc R . . H58C H 1.0327 0.9264 0.2742 0.1648 Uiso 1.0 4 calc R . . C49 C 0.5588(10) 0.3363(5) 0.3091(5) 0.0854 Uani 0.5000 4 d . . . C50 C 0.6591(9) 0.3032(6) 0.3197(5) 0.0889 Uani 0.5000 4 d . . . C51 C 0.6757(10) 0.2135(7) 0.3206(4) 0.0908 Uani 0.5000 4 d . . . C52 C 0.5921(11) 0.1568(5) 0.3109(4) 0.0909 Uani 0.5000 4 d . . . C53 C 0.4918(10) 0.1900(7) 0.3003(4) 0.0938 Uani 0.5000 4 d . . . C54 C 0.4752(9) 0.2797(7) 0.2994(4) 0.0898 Uani 0.5000 4 d . . . C49A C 0.5167(10) 0.3338(5) 0.3036(5) 0.0857 Uani 0.5000 4 d . . . C50A C 0.6060(9) 0.2853(7) 0.3155(5) 0.0888 Uani 0.5000 4 d . . . C51A C 0.6031(10) 0.1946(7) 0.3135(4) 0.0933 Uani 0.5000 4 d . . . C52A C 0.5108(11) 0.1525(5) 0.2996(5) 0.0934 Uani 0.5000 4 d . . . C53A C 0.4215(9) 0.2010(7) 0.2878(4) 0.0936 Uani 0.5000 4 d . . . C54A C 0.4245(9) 0.2916(7) 0.2898(5) 0.0887 Uani 0.5000 4 d . . . H50 H 0.7162 0.3418 0.3263 0.1067 Uiso 0.5000 4 calc R . . H51 H 0.7443 0.1908 0.3278 0.1089 Uiso 0.5000 4 calc R . . H52 H 0.6035 0.0955 0.3115 0.1090 Uiso 0.5000 4 calc R . . H53 H 0.4347 0.1513 0.2936 0.1125 Uiso 0.5000 4 calc R . . H54 H 0.4067 0.3024 0.2921 0.1077 Uiso 0.5000 4 calc R . . H50A H 0.6690 0.3141 0.3249 0.1066 Uiso 0.5000 4 calc R . . H51A H 0.6641 0.1615 0.3215 0.1119 Uiso 0.5000 4 calc R . . H52A H 0.5088 0.0906 0.2982 0.1121 Uiso 0.5000 4 calc R . . H53A H 0.3585 0.1722 0.2783 0.1123 Uiso 0.5000 4 calc R . . H54A H 0.3635 0.3248 0.2817 0.1064 Uiso 0.5000 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 O1 0.078(3) 0.081(3) 0.062(3) -0.007(3) 0.014(2) -0.015(3) O2 0.082(3) 0.065(3) 0.079(3) 0.004(3) 0.036(3) 0.010(3) O3 0.078(3) 0.081(3) 0.082(3) 0.010(3) 0.013(3) 0.010(3) O4 0.072(3) 0.087(3) 0.087(3) -0.005(3) 0.019(3) 0.019(3) O5 0.080(3) 0.141(5) 0.130(5) -0.023(3) -0.005(4) 0.080(4) O6 0.063(3) 0.168(5) 0.163(5) -0.007(3) 0.004(3) 0.079(5) N1 0.051(2) 0.060(3) 0.061(2) -0.0063(18) 0.0076(18) 0.0032(19) N2 0.057(3) 0.078(3) 0.067(3) -0.006(3) 0.007(2) 0.017(3) C1 0.064(3) 0.059(3) 0.054(3) -0.004(3) 0.010(3) -0.006(3) C2 0.059(3) 0.055(3) 0.061(3) -0.008(2) 0.015(3) -0.001(3) C3 0.077(3) 0.055(3) 0.065(3) -0.008(3) 0.028(3) -0.001(3) C4 0.084(3) 0.068(3) 0.068(3) -0.021(3) 0.026(3) -0.013(3) C5 0.085(3) 0.080(3) 0.063(3) -0.025(3) 0.017(3) -0.016(3) C6 0.094(4) 0.106(5) 0.075(4) -0.035(4) 0.009(4) -0.025(4) C7 0.092(4) 0.130(5) 0.077(4) -0.030(4) 0.007(4) -0.024(4) C8 0.074(4) 0.128(5) 0.074(4) -0.014(4) 0.001(3) -0.013(4) C9 0.071(3) 0.101(4) 0.066(3) -0.009(3) -0.001(3) -0.010(4) C10 0.067(3) 0.079(3) 0.058(3) -0.013(3) 0.007(3) -0.012(3) C11 0.072(3) 0.055(3) 0.057(3) 0.000(3) 0.004(3) -0.006(2) C12 0.068(3) 0.050(3) 0.060(3) -0.002(3) 0.005(3) -0.008(2) C13 0.096(4) 0.056(3) 0.066(3) 0.001(3) 0.002(3) -0.008(3) C14 0.117(5) 0.057(3) 0.070(3) 0.000(4) 0.000(4) -0.001(3) C15 0.123(5) 0.062(3) 0.068(3) 0.011(4) 0.001(4) -0.004(3) C16 0.148(6) 0.073(4) 0.075(3) 0.013(4) -0.004(4) 0.005(3) C17 0.157(6) 0.080(4) 0.072(3) 0.015(5) -0.003(5) 0.011(4) C18 0.142(5) 0.086(4) 0.065(3) 0.014(5) -0.000(4) 0.003(3) C19 0.113(5) 0.072(4) 0.058(3) 0.006(4) -0.001(4) -0.002(3) C20 0.104(4) 0.061(3) 0.061(3) 0.005(3) -0.000(3) -0.005(3) C21 0.057(3) 0.057(3) 0.062(3) -0.003(3) 0.017(3) -0.000(3) C22 0.053(3) 0.072(3) 0.057(3) 0.003(3) 0.007(3) 0.007(3) C23 0.066(3) 0.087(4) 0.086(4) 0.010(3) -0.004(3) -0.003(4) C24 0.064(3) 0.096(4) 0.105(4) 0.007(3) -0.007(3) -0.013(4) C25 0.055(3) 0.090(4) 0.094(4) -0.008(3) 0.003(3) -0.017(4) C26 0.059(3) 0.071(3) 0.076(4) -0.015(3) 0.007(3) -0.006(3) C27 0.053(3) 0.060(3) 0.061(3) 0.003(3) 0.004(3) -0.003(3) C28 0.075(4) 0.123(6) 0.135(6) 0.017(4) -0.014(5) -0.015(5) C29 0.084(3) 0.062(3) 0.078(3) 0.004(3) 0.031(3) 0.005(3) C30 0.115(4) 0.065(3) 0.102(4) 0.006(3) 0.041(4) -0.003(3) C31 0.136(6) 0.087(4) 0.115(5) 0.002(4) 0.057(5) -0.020(4) C32 0.152(6) 0.092(5) 0.140(6) 0.003(5) 0.060(5) -0.026(4) C33 0.159(6) 0.081(4) 0.149(6) 0.006(5) 0.052(5) -0.022(5) C34 0.157(6) 0.073(4) 0.141(6) -0.003(5) 0.048(5) -0.014(4) C35 0.139(6) 0.069(4) 0.121(5) -0.006(4) 0.051(5) -0.006(4) C36 0.079(3) 0.073(4) 0.080(4) 0.013(3) 0.029(3) 0.005(3) C37 0.082(4) 0.093(4) 0.087(4) 0.028(4) 0.030(3) 0.009(4) C38 0.083(4) 0.110(5) 0.097(4) 0.028(4) 0.026(4) -0.001(4) C39 0.075(4) 0.114(5) 0.101(4) 0.013(4) 0.033(3) -0.005(4) C40 0.077(4) 0.098(4) 0.089(4) 0.008(4) 0.034(3) -0.002(4) C41 0.077(4) 0.085(4) 0.078(4) 0.009(3) 0.032(3) 0.005(3) C42 0.094(3) 0.065(3) 0.069(3) -0.005(3) 0.012(3) -0.014(3) C43 0.077(3) 0.080(4) 0.097(4) -0.005(3) 0.016(3) -0.039(3) C44 0.078(4) 0.123(5) 0.118(5) -0.003(4) 0.007(4) -0.052(4) C45 0.081(4) 0.139(6) 0.146(5) -0.015(4) 0.015(4) -0.057(5) C46 0.080(4) 0.137(6) 0.146(5) -0.019(4) 0.028(4) -0.054(5) C47 0.077(4) 0.100(5) 0.129(5) -0.018(4) 0.036(4) -0.044(4) C48 0.069(4) 0.078(4) 0.102(4) -0.007(3) 0.028(3) -0.035(4) C55 0.066(4) 0.128(6) 0.124(6) 0.010(4) 0.005(4) 0.060(5) C56 0.058(3) 0.116(4) 0.099(4) -0.003(3) 0.002(3) 0.048(4) C57 0.059(3) 0.141(5) 0.129(5) -0.008(4) -0.000(3) 0.069(4) C58 0.066(4) 0.178(7) 0.168(7) -0.006(5) 0.004(5) 0.089(6) C49 0.114(5) 0.067(3) 0.075(4) -0.003(4) 0.018(5) -0.017(4) C50 0.119(6) 0.067(4) 0.081(5) 0.001(4) 0.019(5) -0.020(5) C51 0.125(6) 0.066(4) 0.081(5) 0.001(4) 0.026(5) -0.016(4) C52 0.133(6) 0.061(4) 0.079(5) -0.005(5) 0.028(5) -0.015(5) C53 0.131(6) 0.067(4) 0.083(5) -0.006(5) 0.026(5) -0.015(4) C54 0.121(5) 0.068(4) 0.080(5) -0.009(4) 0.020(5) -0.016(4) C49A 0.116(5) 0.065(3) 0.076(4) -0.005(4) 0.019(5) -0.013(4) C50A 0.121(5) 0.066(4) 0.079(4) -0.001(4) 0.021(5) -0.015(4) C51A 0.131(6) 0.066(4) 0.082(4) -0.000(5) 0.024(5) -0.014(4) C52A 0.134(6) 0.062(4) 0.084(5) -0.002(5) 0.027(5) -0.015(5) C53A 0.128(6) 0.067(4) 0.085(5) -0.009(5) 0.022(5) -0.015(4) C54A 0.120(6) 0.064(4) 0.082(5) -0.008(5) 0.020(5) -0.013(5) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r4' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r4' _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 O1 C42 1.410(10) yes . . O2 C29 1.470(9) yes . . O3 N2 1.244(8) yes . . O4 N2 1.280(8) yes . . O5 C57 1.229(15) yes . . O6 C57 1.274(11) yes . . O6 C58 1.434(15) yes . . N1 C21 1.500(8) yes . . N1 C22 1.535(9) yes . . N1 C26 1.511(9) yes . . N1 C27 1.541(8) yes . . N2 C56 1.345(10) yes . . C1 C2 1.363(9) yes . . C1 C10 1.459(10) yes . . C1 C11 1.537(9) yes . . C2 C3 1.449(9) yes . . C2 C21 1.561(9) yes . . C3 C4 1.385(11) yes . . C3 C29 1.502(11) yes . . C4 C5 1.399(12) yes . . C5 C6 1.435(13) yes . . C5 C10 1.430(11) yes . . C6 C7 1.325(15) yes . . C7 C8 1.403(16) yes . . C8 C9 1.368(12) yes . . C9 C10 1.391(11) yes . . C11 C12 1.384(9) yes . . C11 C20 1.418(10) yes . . C12 C13 1.481(10) yes . . C12 C27 1.494(9) yes . . C13 C14 1.307(10) yes . . C13 C42 1.572(10) yes . . C14 C15 1.441(11) yes . . C15 C16 1.408(12) yes . . C15 C20 1.446(10) yes . . C16 C17 1.354(12) yes . . C17 C18 1.452(13) yes . . C18 C19 1.363(12) yes . . C19 C20 1.401(10) yes . . C22 C23 1.549(10) yes . . C23 C24 1.521(12) yes . . C24 C25 1.530(13) yes . . C24 C28 1.545(13) yes . . C25 C26 1.570(10) yes . . C29 C30 1.551(11) yes . . C29 C36 1.532(12) yes . . C30 C31 1.349(15) yes . . C30 C35 1.409(14) yes . . C31 C32 1.410(16) yes . . C32 C33 1.382(18) yes . . C33 C34 1.369(19) yes . . C34 C35 1.430(14) yes . . C36 C37 1.382(12) yes . . C36 C41 1.369(12) yes . . C37 C38 1.392(13) yes . . C38 C39 1.306(14) yes . . C39 C40 1.388(13) yes . . C40 C41 1.372(12) yes . . C42 C43 1.539(12) yes . . C42 C49 1.567 yes . . C42 C49A 1.582 yes . . C43 C44 1.358(14) yes . . C43 C48 1.368(13) yes . . C44 C45 1.375(15) yes . . C45 C46 1.500(18) yes . . C46 C47 1.215(16) yes . . C47 C48 1.398(13) yes . . C55 C56 1.515(15) yes . . C56 C57 1.475(14) yes . . C49 C50 1.390 yes . . C49 C54 1.390 yes . . C50 C51 1.390 yes . . C51 C52 1.390 yes . . C52 C53 1.390 yes . . C53 C54 1.390 yes . . C49A C50A 1.390 yes . . C49A C54A 1.390 yes . . C50A C51A 1.390 yes . . C51A C52A 1.390 yes . . C52A C53A 1.390 yes . . C53A C54A 1.390 yes . . O1 H1 0.840 no . . O2 H2 0.840 no . . C4 H4 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C14 H14 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C21 H21A 0.990 no . . C21 H21B 0.990 no . . C22 H22A 0.990 no . . C22 H22B 0.990 no . . C23 H23A 0.990 no . . C23 H23B 0.990 no . . C24 H24 1.000 no . . C25 H25A 0.990 no . . C25 H25B 0.990 no . . C26 H26A 0.990 no . . C26 H26B 0.990 no . . C27 H27A 0.990 no . . C27 H27B 0.990 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39 0.950 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C44 H44 0.950 no . . C45 H45 0.950 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C55 H55A 0.980 no . . C55 H55B 0.980 no . . C55 H55C 0.980 no . . C58 H58A 0.980 no . . C58 H58B 0.980 no . . C58 H58C 0.980 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C52 H52 0.950 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C50A H50A 0.950 no . . C51A H51A 0.950 no . . C52A H52A 0.950 no . . C53A H53A 0.950 no . . C54A H54A 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 C57 O6 C58 119.3(10) yes . . . C21 N1 C22 112.2(5) yes . . . C21 N1 C26 106.6(5) yes . . . C21 N1 C27 113.0(5) yes . . . C22 N1 C26 109.9(5) yes . . . C22 N1 C27 105.9(5) yes . . . C26 N1 C27 109.2(5) yes . . . O3 N2 O4 120.2(6) yes . . . O3 N2 C56 125.1(7) yes . . . O4 N2 C56 114.7(7) yes . . . C2 C1 C10 119.9(6) yes . . . C2 C1 C11 123.4(6) yes . . . C10 C1 C11 116.6(6) yes . . . C1 C2 C3 122.6(6) yes . . . C1 C2 C21 114.6(6) yes . . . C3 C2 C21 122.7(6) yes . . . C2 C3 C4 116.7(7) yes . . . C2 C3 C29 124.2(6) yes . . . C4 C3 C29 118.9(7) yes . . . C3 C4 C5 122.2(7) yes . . . C4 C5 C6 120.8(8) yes . . . C4 C5 C10 121.2(7) yes . . . C6 C5 C10 117.8(8) yes . . . C5 C6 C7 121.6(10) yes . . . C6 C7 C8 120.2(10) yes . . . C7 C8 C9 120.7(9) yes . . . C8 C9 C10 120.9(9) yes . . . C1 C10 C5 116.4(7) yes . . . C1 C10 C9 124.9(7) yes . . . C5 C10 C9 118.7(7) yes . . . C1 C11 C12 117.3(6) yes . . . C1 C11 C20 118.9(6) yes . . . C12 C11 C20 123.7(6) yes . . . C11 C12 C13 117.6(6) yes . . . C11 C12 C27 117.4(6) yes . . . C13 C12 C27 124.9(6) yes . . . C12 C13 C14 119.4(7) yes . . . C12 C13 C42 117.2(6) yes . . . C14 C13 C42 123.3(7) yes . . . C13 C14 C15 123.5(7) yes . . . C14 C15 C16 121.9(7) yes . . . C14 C15 C20 118.9(7) yes . . . C16 C15 C20 119.1(7) yes . . . C15 C16 C17 121.8(9) yes . . . C16 C17 C18 119.1(8) yes . . . C17 C18 C19 120.0(8) yes . . . C18 C19 C20 121.8(8) yes . . . C11 C20 C15 116.3(6) yes . . . C11 C20 C19 125.5(7) yes . . . C15 C20 C19 118.1(7) yes . . . N1 C21 C2 116.2(5) yes . . . N1 C22 C23 112.7(6) yes . . . C22 C23 C24 112.2(7) yes . . . C23 C24 C25 108.0(7) yes . . . C23 C24 C28 106.7(8) yes . . . C25 C24 C28 110.4(8) yes . . . C24 C25 C26 110.6(6) yes . . . N1 C26 C25 109.5(6) yes . . . N1 C27 C12 111.4(5) yes . . . O2 C29 C3 104.8(6) yes . . . O2 C29 C30 109.5(6) yes . . . O2 C29 C36 106.4(6) yes . . . C3 C29 C30 113.9(7) yes . . . C3 C29 C36 115.4(7) yes . . . C30 C29 C36 106.5(7) yes . . . C29 C30 C31 120.7(9) yes . . . C29 C30 C35 119.6(8) yes . . . C31 C30 C35 119.7(9) yes . . . C30 C31 C32 121.9(11) yes . . . C31 C32 C33 117.8(12) yes . . . C32 C33 C34 122.0(11) yes . . . C33 C34 C35 119.0(11) yes . . . C30 C35 C34 118.9(10) yes . . . C29 C36 C37 119.3(7) yes . . . C29 C36 C41 122.8(7) yes . . . C37 C36 C41 117.8(8) yes . . . C36 C37 C38 119.1(9) yes . . . C37 C38 C39 122.2(9) yes . . . C38 C39 C40 120.3(9) yes . . . C39 C40 C41 118.3(9) yes . . . C36 C41 C40 122.2(8) yes . . . O1 C42 C13 104.9(6) yes . . . O1 C42 C43 112.1(7) yes . . . O1 C42 C49 119.477 yes . . . O1 C42 C49A 100.073 yes . . . C13 C42 C43 110.8(7) yes . . . C13 C42 C49 106.786 yes . . . C13 C42 C49A 109.396 yes . . . C43 C42 C49 102.705 yes . . . C43 C42 C49A 118.376 yes . . . C42 C43 C44 125.2(9) yes . . . C42 C43 C48 118.6(8) yes . . . C44 C43 C48 116.2(9) yes . . . C43 C44 C45 123.7(11) yes . . . C44 C45 C46 114.7(10) yes . . . C45 C46 C47 121.0(11) yes . . . C46 C47 C48 121.3(11) yes . . . C43 C48 C47 122.3(9) yes . . . N2 C56 C55 118.9(8) yes . . . N2 C56 C57 120.0(9) yes . . . C55 C56 C57 121.0(8) yes . . . O5 C57 O6 118.6(10) yes . . . O5 C57 C56 126.8(8) yes . . . O6 C57 C56 112.8(10) yes . . . C42 C49 C50 124.258 yes . . . C42 C49 C54 115.726 yes . . . C50 C49 C54 119.983 yes . . . C49 C50 C51 120.008 yes . . . C50 C51 C52 119.999 yes . . . C51 C52 C53 119.993 yes . . . C52 C53 C54 119.999 yes . . . C49 C54 C53 120.018 yes . . . C42 C49A C50A 114.648 yes . . . C42 C49A C54A 125.337 yes . . . C50A C49A C54A 119.995 yes . . . C49A C50A C51A 120.004 yes . . . C50A C51A C52A 119.993 yes . . . C51A C52A C53A 120.002 yes . . . C52A C53A C54A 120.000 yes . . . C49A C54A C53A 120.005 yes . . . C42 O1 H1 109.473 no . . . C29 O2 H2 109.473 no . . . C3 C4 H4 118.913 no . . . C5 C4 H4 118.915 no . . . C5 C6 H6 119.210 no . . . C7 C6 H6 119.207 no . . . C6 C7 H7 119.886 no . . . C8 C7 H7 119.896 no . . . C7 C8 H8 119.654 no . . . C9 C8 H8 119.656 no . . . C8 C9 H9 119.548 no . . . C10 C9 H9 119.539 no . . . C13 C14 H14 118.263 no . . . C15 C14 H14 118.273 no . . . C15 C16 H16 119.094 no . . . C17 C16 H16 119.070 no . . . C16 C17 H17 120.473 no . . . C18 C17 H17 120.457 no . . . C17 C18 H18 120.009 no . . . C19 C18 H18 120.003 no . . . C18 C19 H19 119.095 no . . . C20 C19 H19 119.074 no . . . N1 C21 H21A 108.226 no . . . N1 C21 H21B 108.221 no . . . C2 C21 H21A 108.235 no . . . C2 C21 H21B 108.244 no . . . H21A C21 H21B 107.374 no . . . N1 C22 H22A 109.059 no . . . N1 C22 H22B 109.069 no . . . C23 C22 H22A 109.063 no . . . C23 C22 H22B 109.067 no . . . H22A C22 H22B 107.816 no . . . C22 C23 H23A 109.150 no . . . C22 C23 H23B 109.166 no . . . C24 C23 H23A 109.155 no . . . C24 C23 H23B 109.165 no . . . H23A C23 H23B 107.871 no . . . C23 C24 H24 110.545 no . . . C25 C24 H24 110.557 no . . . C28 C24 H24 110.554 no . . . C24 C25 H25A 109.515 no . . . C24 C25 H25B 109.528 no . . . C26 C25 H25A 109.531 no . . . C26 C25 H25B 109.535 no . . . H25A C25 H25B 108.098 no . . . N1 C26 H26A 109.767 no . . . N1 C26 H26B 109.773 no . . . C25 C26 H26A 109.766 no . . . C25 C26 H26B 109.782 no . . . H26A C26 H26B 108.225 no . . . N1 C27 H27A 109.336 no . . . N1 C27 H27B 109.340 no . . . C12 C27 H27A 109.326 no . . . C12 C27 H27B 109.330 no . . . H27A C27 H27B 107.996 no . . . C24 C28 H28A 109.480 no . . . C24 C28 H28B 109.473 no . . . C24 C28 H28C 109.473 no . . . H28A C28 H28B 109.477 no . . . H28A C28 H28C 109.471 no . . . H28B C28 H28C 109.453 no . . . C30 C31 H31 119.044 no . . . C32 C31 H31 119.033 no . . . C31 C32 H32 121.086 no . . . C33 C32 H32 121.094 no . . . C32 C33 H33 119.016 no . . . C34 C33 H33 118.993 no . . . C33 C34 H34 120.480 no . . . C35 C34 H34 120.472 no . . . C30 C35 H35 120.521 no . . . C34 C35 H35 120.533 no . . . C36 C37 H37 120.474 no . . . C38 C37 H37 120.470 no . . . C37 C38 H38 118.915 no . . . C39 C38 H38 118.908 no . . . C38 C39 H39 119.880 no . . . C40 C39 H39 119.867 no . . . C39 C40 H40 120.842 no . . . C41 C40 H40 120.843 no . . . C36 C41 H41 118.889 no . . . C40 C41 H41 118.874 no . . . C43 C44 H44 118.169 no . . . C45 C44 H44 118.174 no . . . C44 C45 H45 122.648 no . . . C46 C45 H45 122.640 no . . . C45 C46 H46 119.492 no . . . C47 C46 H46 119.478 no . . . C46 C47 H47 119.332 no . . . C48 C47 H47 119.341 no . . . C43 C48 H48 118.831 no . . . C47 C48 H48 118.829 no . . . C56 C55 H55A 109.473 no . . . C56 C55 H55B 109.471 no . . . C56 C55 H55C 109.468 no . . . H55A C55 H55B 109.467 no . . . H55A C55 H55C 109.471 no . . . H55B C55 H55C 109.477 no . . . O6 C58 H58A 109.466 no . . . O6 C58 H58B 109.472 no . . . O6 C58 H58C 109.485 no . . . H58A C58 H58B 109.467 no . . . H58A C58 H58C 109.476 no . . . H58B C58 H58C 109.460 no . . . C49 C50 H50 119.995 no . . . C51 C50 H50 119.997 no . . . C50 C51 H51 119.999 no . . . C52 C51 H51 120.003 no . . . C51 C52 H52 119.999 no . . . C53 C52 H52 120.008 no . . . C52 C53 H53 119.997 no . . . C54 C53 H53 120.004 no . . . C49 C54 H54 119.984 no . . . C53 C54 H54 119.998 no . . . C49A C50A H50A 119.995 no . . . C51A C50A H50A 120.000 no . . . C50A C51A H51A 120.002 no . . . C52A C51A H51A 120.005 no . . . C51A C52A H52A 119.993 no . . . C53A C52A H52A 120.004 no . . . C52A C53A H53A 120.006 no . . . C54A C53A H53A 119.994 no . . . C49A C54A H54A 120.002 no . . . C53A C54A H54A 119.993 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 C58 O6 C57 O5 -14.3(16) no . . . . C58 O6 C57 C56 179.7(9) no . . . . C21 N1 C22 C23 -64.7(6) no . . . . C22 N1 C21 C2 -85.7(6) no . . . . C21 N1 C26 C25 64.8(6) no . . . . C26 N1 C21 C2 153.9(5) no . . . . C21 N1 C27 C12 54.8(6) no . . . . C27 N1 C21 C2 33.9(7) no . . . . C22 N1 C26 C25 -57.1(6) no . . . . C26 N1 C22 C23 53.7(6) no . . . . C22 N1 C27 C12 178.1(5) no . . . . C27 N1 C22 C23 171.5(5) no . . . . C26 N1 C27 C12 -63.6(6) no . . . . C27 N1 C26 C25 -172.8(5) no . . . . O3 N2 C56 C55 -173.2(6) no . . . . O3 N2 C56 C57 8.2(12) no . . . . O4 N2 C56 C55 4.6(10) no . . . . O4 N2 C56 C57 -173.9(6) no . . . . C2 C1 C10 C5 9.8(9) no . . . . C2 C1 C10 C9 -169.0(6) no . . . . C10 C1 C2 C3 -9.6(9) no . . . . C10 C1 C2 C21 173.4(5) no . . . . C2 C1 C11 C12 60.6(9) no . . . . C2 C1 C11 C20 -123.1(7) no . . . . C11 C1 C2 C3 172.4(5) no . . . . C11 C1 C2 C21 -4.6(9) no . . . . C10 C1 C11 C12 -117.4(6) no . . . . C10 C1 C11 C20 58.9(8) no . . . . C11 C1 C10 C5 -172.0(5) no . . . . C11 C1 C10 C9 9.1(9) no . . . . C1 C2 C3 C4 2.0(9) no . . . . C1 C2 C3 C29 177.0(6) no . . . . C1 C2 C21 N1 -66.0(7) no . . . . C3 C2 C21 N1 117.0(6) no . . . . C21 C2 C3 C4 178.7(5) no . . . . C21 C2 C3 C29 -6.3(10) no . . . . C2 C3 C4 C5 5.3(10) no . . . . C2 C3 C29 O2 -63.6(8) no . . . . C2 C3 C29 C30 176.8(6) no . . . . C2 C3 C29 C36 53.2(9) no . . . . C4 C3 C29 O2 111.3(7) no . . . . C4 C3 C29 C30 -8.4(9) no . . . . C4 C3 C29 C36 -132.0(7) no . . . . C29 C3 C4 C5 -169.9(6) no . . . . C3 C4 C5 C6 170.4(6) no . . . . C3 C4 C5 C10 -4.7(11) no . . . . C4 C5 C6 C7 -174.0(7) no . . . . C4 C5 C10 C1 -2.9(10) no . . . . C4 C5 C10 C9 176.1(6) no . . . . C6 C5 C10 C1 -178.1(6) no . . . . C6 C5 C10 C9 0.8(10) no . . . . C10 C5 C6 C7 1.3(11) no . . . . C5 C6 C7 C8 -0.8(13) no . . . . C6 C7 C8 C9 -1.9(13) no . . . . C7 C8 C9 C10 4.1(12) no . . . . C8 C9 C10 C1 175.4(7) no . . . . C8 C9 C10 C5 -3.4(10) no . . . . C1 C11 C12 C13 168.4(5) no . . . . C1 C11 C12 C27 -8.5(9) no . . . . C1 C11 C20 C15 -174.8(6) no . . . . C1 C11 C20 C19 8.4(12) no . . . . C12 C11 C20 C15 1.2(11) no . . . . C12 C11 C20 C19 -175.6(7) no . . . . C20 C11 C12 C13 -7.7(10) no . . . . C20 C11 C12 C27 175.4(7) no . . . . C11 C12 C13 C14 9.1(11) no . . . . C11 C12 C13 C42 -167.1(6) no . . . . C11 C12 C27 N1 -71.2(7) no . . . . C13 C12 C27 N1 112.2(7) no . . . . C27 C12 C13 C14 -174.2(6) no . . . . C27 C12 C13 C42 9.6(10) no . . . . C12 C13 C14 C15 -4.2(13) no . . . . C12 C13 C42 O1 -57.8(8) no . . . . C12 C13 C42 C43 63.4(9) no . . . . C12 C13 C42 C49 174.5 no . . . . C12 C13 C42 C49A -164.4 no . . . . C14 C13 C42 O1 126.1(9) no . . . . C14 C13 C42 C43 -112.7(9) no . . . . C14 C13 C42 C49 -1.6 no . . . . C14 C13 C42 C49A 19.6 no . . . . C42 C13 C14 C15 171.8(7) no . . . . C13 C14 C15 C16 -178.6(9) no . . . . C13 C14 C15 C20 -2.5(15) no . . . . C14 C15 C16 C17 179.2(9) no . . . . C14 C15 C20 C11 4.1(13) no . . . . C14 C15 C20 C19 -178.9(8) no . . . . C16 C15 C20 C11 -179.8(9) no . . . . C16 C15 C20 C19 -2.7(14) no . . . . C20 C15 C16 C17 3.1(16) no . . . . C15 C16 C17 C18 -1.2(17) no . . . . C16 C17 C18 C19 -1.2(17) no . . . . C17 C18 C19 C20 1.6(16) no . . . . C18 C19 C20 C11 177.1(9) no . . . . C18 C19 C20 C15 0.4(14) no . . . . N1 C22 C23 C24 -54.0(8) no . . . . C22 C23 C24 C25 56.1(8) no . . . . C22 C23 C24 C28 174.8(6) no . . . . C23 C24 C25 C26 -60.4(8) no . . . . C28 C24 C25 C26 -176.7(7) no . . . . C24 C25 C26 N1 62.4(8) no . . . . O2 C29 C30 C31 156.9(7) no . . . . O2 C29 C30 C35 -19.6(11) no . . . . O2 C29 C36 C37 -38.3(9) no . . . . O2 C29 C36 C41 143.1(6) no . . . . C3 C29 C30 C31 -86.2(10) no . . . . C3 C29 C30 C35 97.4(9) no . . . . C3 C29 C36 C37 -154.1(6) no . . . . C3 C29 C36 C41 27.3(10) no . . . . C30 C29 C36 C37 78.5(8) no . . . . C30 C29 C36 C41 -100.1(8) no . . . . C36 C29 C30 C31 42.2(10) no . . . . C36 C29 C30 C35 -134.3(8) no . . . . C29 C30 C31 C32 176.3(8) no . . . . C29 C30 C35 C34 179.5(8) no . . . . C31 C30 C35 C34 2.9(16) no . . . . C35 C30 C31 C32 -7.3(16) no . . . . C30 C31 C32 C33 9.3(18) no . . . . C31 C32 C33 C34 -7(2) no . . . . C32 C33 C34 C35 3(2) no . . . . C33 C34 C35 C30 -0.9(18) no . . . . C29 C36 C37 C38 178.9(7) no . . . . C29 C36 C41 C40 178.8(7) no . . . . C37 C36 C41 C40 0.1(12) no . . . . C41 C36 C37 C38 -2.4(12) no . . . . C36 C37 C38 C39 4.5(14) no . . . . C37 C38 C39 C40 -4.0(15) no . . . . C38 C39 C40 C41 1.5(14) no . . . . C39 C40 C41 C36 0.4(13) no . . . . O1 C42 C43 C44 132.3(7) no . . . . O1 C42 C43 C48 -45.7(9) no . . . . O1 C42 C49 C50 160.3 no . . . . O1 C42 C49 C54 -21.8 no . . . . O1 C42 C49A C50A 166.9 no . . . . O1 C42 C49A C54A -14.7 no . . . . C13 C42 C43 C44 15.6(11) no . . . . C13 C42 C43 C48 -162.5(6) no . . . . C13 C42 C49 C50 -81.1 no . . . . C13 C42 C49 C54 96.8 no . . . . C13 C42 C49A C50A -83.3 no . . . . C13 C42 C49A C54A 95.1 no . . . . C43 C42 C49 C50 35.5 no . . . . C43 C42 C49 C54 -146.6 no . . . . C49 C42 C43 C44 -98.2 no . . . . C49 C42 C43 C48 83.8 no . . . . C43 C42 C49A C50A 44.8 no . . . . C43 C42 C49A C54A -136.8 no . . . . C49A C42 C43 C44 -111.9 no . . . . C49A C42 C43 C48 70.0 no . . . . C49 C42 C49A C50A 2.7 no . . . . C49 C42 C49A C54A -178.9 no . . . . C49A C42 C49 C50 178.2 no . . . . C49A C42 C49 C54 -3.9 no . . . . C42 C43 C44 C45 179.4(8) no . . . . C42 C43 C48 C47 -179.7(6) no . . . . C44 C43 C48 C47 2.0(12) no . . . . C48 C43 C44 C45 -2.5(14) no . . . . C43 C44 C45 C46 5.8(16) no . . . . C44 C45 C46 C47 -9.7(17) no . . . . C45 C46 C47 C48 9.9(17) no . . . . C46 C47 C48 C43 -6.3(15) no . . . . N2 C56 C57 O5 1.5(16) no . . . . N2 C56 C57 O6 166.1(8) no . . . . C55 C56 C57 O5 -177.1(10) no . . . . C55 C56 C57 O6 -12.5(14) no . . . . C42 C49 C50 C51 177.8 no . . . . C42 C49 C54 C53 -178.0 no . . . . C50 C49 C54 C53 0.0 no . . . . C54 C49 C50 C51 -0.0 no . . . . C49 C50 C51 C52 0.0 no . . . . C50 C51 C52 C53 -0.0 no . . . . C51 C52 C53 C54 0.0 no . . . . C52 C53 C54 C49 -0.0 no . . . . C42 C49A C50A C51A 178.5 no . . . . C42 C49A C54A C53A -178.3 no . . . . C50A C49A C54A C53A 0.0 no . . . . C54A C49A C50A C51A 0.0 no . . . . C49A C50A C51A C52A 0.0 no . . . . C50A C51A C52A C53A -0.0 no . . . . C51A C52A C53A C54A 0.1 no . . . . C52A C53A C54A C49A -0.0 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 O1 N1 3.485(8) no . . O1 C12 2.914(8) no . . O1 C14 3.441(9) no . . O1 C26 2.947(9) no . . O1 C27 2.871(8) no . . O1 C48 2.896(10) no . . O1 C54 2.9030 no . . O1 C50A 3.5695 no . . O1 C54A 2.6642 no . . O2 C2 3.030(8) no . . O2 C4 3.351(9) no . . O2 C21 3.216(8) no . . O2 C22 3.100(9) no . . O2 C23 3.158(10) no . . O2 C35 2.777(11) no . . O2 C37 2.768(10) no . . O3 O5 2.710(9) no . . O3 C57 2.815(10) no . . O4 C55 2.619(11) no . . O4 C57 3.576(11) no . . O5 N2 2.890(10) no . . O5 C58 2.585(12) no . . O6 N2 3.516(9) no . . O6 C55 2.765(13) no . . N1 C1 3.128(8) no . . N1 C11 3.112(8) no . . N1 C24 3.003(10) no . . C1 C4 2.808(10) no . . C1 C19 2.988(10) no . . C1 C27 2.783(9) no . . C2 C5 2.786(10) no . . C2 C12 3.158(9) no . . C2 C22 3.371(9) no . . C2 C27 2.911(9) no . . C2 C36 3.195(10) no . . C2 C41 3.313(11) no . . C3 C10 2.880(10) no . . C3 C31 3.335(13) no . . C3 C35 3.459(11) no . . C3 C41 2.986(11) no . . C4 C30 2.814(13) no . . C4 C31 3.405(14) no . . C4 C35 3.479(13) no . . C5 C8 2.782(13) no . . C6 C9 2.768(14) no . . C7 C10 2.800(13) no . . C9 C11 2.959(11) no . . C9 C19 3.213(12) no . . C9 C20 3.166(12) no . . C10 C12 3.560(10) no . . C10 C19 3.191(11) no . . C10 C20 3.137(11) no . . C11 C14 2.772(10) no . . C11 C21 2.866(9) no . . C12 C15 2.832(10) no . . C12 C21 2.962(9) no . . C12 C26 2.980(10) no . . C12 C43 3.149(11) no . . C12 C44 3.212(12) no . . C13 C20 2.866(10) no . . C13 C26 3.598(11) no . . C13 C44 2.923(13) no . . C13 C50 3.3034 no . . C13 C54 3.3415 no . . C13 C50A 3.2491 no . . C13 C54A 3.4984 no . . C14 C43 3.538(12) no . . C14 C49 2.7729 no . . C14 C50 3.2638 no . . C14 C54 3.4225 no . . C14 C49A 2.8763 no . . C14 C50A 3.1838 no . . C15 C18 2.804(11) no . . C16 C19 2.791(13) no . . C17 C20 2.829(12) no . . C21 C23 3.092(11) no . . C21 C25 2.918(10) no . . C21 C29 3.140(10) no . . C21 C36 3.126(10) no . . C21 C41 3.200(11) no . . C22 C25 2.915(10) no . . C23 C26 2.943(12) no . . C27 C42 3.067(10) no . . C27 C43 3.258(11) no . . C27 C44 3.442(12) no . . C30 C33 2.776(14) no . . C30 C37 3.157(14) no . . C30 C41 3.391(13) no . . C31 C34 2.771(16) no . . C31 C36 2.850(14) no . . C31 C37 3.542(15) no . . C31 C41 3.345(14) no . . C32 C35 2.797(18) no . . C36 C39 2.762(12) no . . C37 C40 2.747(13) no . . C38 C41 2.698(13) no . . C43 C46 2.767(14) no . . C43 C50 2.8271 no . . C43 C50A 3.0618 no . . C44 C47 2.716(16) no . . C44 C49 3.3414 no . . C44 C50 3.3091 no . . C45 C48 2.725(15) no . . C48 C49 3.1355 no . . C48 C50 3.5083 no . . C48 C49A 3.3042 no . . C49 C52 2.7802 no . . C50 C53 2.7800 no . . C51 C54 2.7799 no . . C49A C52A 2.7801 no . . C50A C53A 2.7800 no . . C51A C54A 2.7801 no . . O1 O3 2.707(7) no . 3_645 O1 O5 3.095(9) no . 3_645 O1 N2 3.514(8) no . 3_645 O2 O3 3.291(8) no . . O2 O4 2.885(8) no . . O2 N2 3.515(8) no . . O2 C47 3.499(12) no . 3_655 O2 C48 3.520(10) no . 3_655 O3 O1 2.707(7) no . 3_655 O3 O2 3.291(8) no . . O3 C48 3.182(10) no . 3_655 O3 C52 3.2860 no . 1_565 O3 C52A 3.2364 no . 1_565 O4 O2 2.885(8) no . . O4 C1 3.383(9) no . . O4 C2 3.018(9) no . . O4 C3 2.993(9) no . . O4 C4 3.277(9) no . . O4 C5 3.496(9) no . . O4 C10 3.543(9) no . . O4 C22 3.234(9) no . . O4 C27 3.328(9) no . . O4 C29 3.562(10) no . . O5 O1 3.095(9) no . 3_655 O5 C24 3.573(13) no . 3_655 O5 C25 3.511(12) no . 3_655 O5 C26 3.260(11) no . 3_655 O5 C52 3.5384 no . 1_565 O6 C28 3.337(14) no . 1_655 O6 C38 3.386(13) no . 1_655 N2 O1 3.514(8) no . 3_655 N2 O2 3.515(8) no . . C1 O4 3.383(9) no . . C2 O4 3.018(9) no . . C3 O4 2.993(9) no . . C4 O4 3.277(9) no . . C5 O4 3.496(9) no . . C7 C41 3.525(13) no . 2_566 C8 C41 3.547(12) no . 2_566 C10 O4 3.543(9) no . . C22 O4 3.234(9) no . . C24 O5 3.573(13) no . 3_645 C25 O5 3.511(12) no . 3_645 C26 O5 3.260(11) no . 3_645 C27 O4 3.328(9) no . . C28 O6 3.337(14) no . 1_455 C28 C58 3.506(18) no . 1_455 C29 O4 3.562(10) no . . C38 O6 3.386(13) no . 1_455 C41 C7 3.525(13) no . 2_466 C41 C8 3.547(12) no . 2_466 C45 C55 3.571(18) no . . C46 C58 3.353(16) no . 3_745 C47 O2 3.499(12) no . 3_645 C47 C53A 3.5672 no . 3_655 C48 O2 3.520(10) no . 3_645 C48 O3 3.182(10) no . 3_645 C55 C45 3.571(18) no . . C58 C28 3.506(18) no . 1_655 C58 C46 3.353(16) no . 3_755 C52 O3 3.2860 no . 1_545 C52 O5 3.5384 no . 1_545 C52A O3 3.2364 no . 1_545 C53A C47 3.5672 no . 3_645 O1 H26A 2.9395 no . . O1 H26B 2.2475 no . . O1 H27A 2.2224 no . . O1 H48 2.6377 no . . O1 H54 2.5329 no . . O1 H54A 2.3530 no . . O2 H4 3.5718 no . . O2 H21B 2.7156 no . . O2 H22B 2.4183 no . . O2 H23A 2.5716 no . . O2 H23B 3.3660 no . . O2 H35 2.4285 no . . O2 H37 2.4995 no . . O4 H55A 2.5991 no . . O4 H55B 2.5785 no . . O4 H55C 3.5806 no . . O5 H58A 2.5072 no . . O5 H58B 2.6293 no . . O5 H58C 3.5412 no . . O6 H55A 3.5076 no . . O6 H55B 3.3335 no . . O6 H55C 2.3323 no . . N1 H23A 2.8164 no . . N1 H23B 3.4056 no . . N1 H24 3.3519 no . . N1 H25A 3.3680 no . . N1 H25B 2.7012 no . . N2 H55A 2.7035 no . . N2 H55B 2.7226 no . . N2 H55C 3.2590 no . . C1 H9 2.7205 no . . C1 H19 2.6581 no . . C1 H21A 2.6577 no . . C1 H21B 3.2677 no . . C1 H27B 2.5047 no . . C2 H2 3.2218 no . . C2 H4 3.2772 no . . C2 H19 3.5570 no . . C2 H22B 3.0818 no . . C2 H27B 2.6686 no . . C2 H41 2.9231 no . . C3 H2 2.4808 no . . C3 H21A 3.2554 no . . C3 H21B 2.6705 no . . C3 H22B 3.4759 no . . C3 H31 3.3476 no . . C3 H35 3.5285 no . . C3 H41 2.6599 no . . C4 H2 3.1938 no . . C4 H6 2.6425 no . . C4 H31 3.5714 no . . C4 H41 3.4927 no . . C5 H7 3.2688 no . . C5 H9 3.2878 no . . C5 H19 3.4954 no . . C6 H4 2.6285 no . . C6 H8 3.2137 no . . C7 H9 3.2619 no . . C8 H6 3.2227 no . . C9 H7 3.2597 no . . C9 H19 2.9499 no . . C10 H4 3.3126 no . . C10 H6 3.3121 no . . C10 H8 3.2539 no . . C10 H19 2.6826 no . . C10 H27B 3.3201 no . . C11 H9 2.6192 no . . C11 H19 2.7066 no . . C11 H21A 2.6782 no . . C11 H26A 3.3433 no . . C11 H27A 3.2666 no . . C11 H27B 2.6352 no . . C11 H44 3.3760 no . . C12 H9 3.4439 no . . C12 H14 3.2698 no . . C12 H21A 2.9071 no . . C12 H26A 2.6831 no . . C12 H26B 3.2082 no . . C12 H44 2.7643 no . . C13 H1 3.1166 no . . C13 H26A 3.1127 no . . C13 H26B 3.5378 no . . C13 H27A 2.6891 no . . C13 H27B 3.2915 no . . C13 H44 2.5434 no . . C13 H50 3.3413 no . . C13 H54 3.4046 no . . C13 H50A 3.2036 no . . C14 H16 2.6611 no . . C14 H44 3.1435 no . . C14 H50 3.3829 no . . C14 H50A 3.1533 no . . C15 H9 3.4892 no . . C15 H17 3.2726 no . . C15 H19 3.3025 no . . C16 H14 2.6599 no . . C16 H18 3.2724 no . . C17 H19 3.2960 no . . C18 H16 3.2809 no . . C19 H9 2.9193 no . . C19 H17 3.2918 no . . C20 H9 2.6374 no . . C20 H14 3.3355 no . . C20 H16 3.3171 no . . C20 H18 3.2703 no . . C20 H21A 3.5144 no . . C21 H22A 3.3576 no . . C21 H22B 2.6938 no . . C21 H23A 2.8255 no . . C21 H25B 2.5550 no . . C21 H26A 2.5693 no . . C21 H26B 3.2824 no . . C21 H27A 3.3731 no . . C21 H27B 2.7862 no . . C21 H41 3.1319 no . . C22 H2 3.3202 no . . C22 H21A 3.3141 no . . C22 H21B 2.5421 no . . C22 H24 2.8001 no . . C22 H25B 3.2055 no . . C22 H26A 3.3541 no . . C22 H26B 2.7136 no . . C22 H27A 2.6364 no . . C22 H27B 2.6066 no . . C23 H21B 2.6155 no . . C23 H25A 3.3307 no . . C23 H25B 2.6571 no . . C23 H26B 3.2598 no . . C23 H28A 2.4746 no . . C23 H28B 3.2808 no . . C23 H28C 2.8338 no . . C23 H37 3.5834 no . . C24 H21B 3.2419 no . . C24 H22A 2.7992 no . . C24 H22B 3.3881 no . . C24 H26A 3.3993 no . . C24 H26B 2.7355 no . . C25 H21A 2.8877 no . . C25 H21B 2.7383 no . . C25 H22A 3.3188 no . . C25 H23A 2.6864 no . . C25 H23B 3.3293 no . . C25 H28A 2.8797 no . . C25 H28B 2.5755 no . . C25 H28C 3.3418 no . . C26 H1 3.4851 no . . C26 H21A 2.3858 no . . C26 H21B 2.7799 no . . C26 H22A 2.7403 no . . C26 H22B 3.3430 no . . C26 H23A 3.3209 no . . C26 H24 2.7585 no . . C26 H27A 2.6580 no . . C26 H27B 3.3409 no . . C27 H1 3.4380 no . . C27 H21A 2.9362 no . . C27 H21B 3.3387 no . . C27 H22A 2.5493 no . . C27 H22B 2.6828 no . . C27 H26A 2.7278 no . . C27 H26B 2.6188 no . . C27 H44 3.3278 no . . C28 H23A 2.5821 no . . C28 H23B 2.6636 no . . C28 H25A 2.7351 no . . C28 H25B 2.6859 no . . C29 H4 2.6225 no . . C29 H21B 2.6627 no . . C29 H22B 3.4969 no . . C29 H23A 3.3628 no . . C29 H31 2.6505 no . . C29 H35 2.7090 no . . C29 H37 2.6654 no . . C29 H41 2.6978 no . . C30 H2 2.6115 no . . C30 H4 2.3850 no . . C30 H32 3.2629 no . . C30 H34 3.3069 no . . C30 H37 3.1279 no . . C30 H41 3.5178 no . . C31 H4 2.8329 no . . C31 H33 3.2492 no . . C31 H35 3.2422 no . . C31 H41 3.4131 no . . C32 H4 3.5722 no . . C32 H34 3.2606 no . . C33 H31 3.2435 no . . C33 H35 3.2710 no . . C34 H32 3.2606 no . . C35 H2 2.5725 no . . C35 H4 2.9317 no . . C35 H31 3.2398 no . . C35 H33 3.2701 no . . C36 H2 3.1428 no . . C36 H21A 3.5533 no . . C36 H21B 2.3473 no . . C36 H23A 3.0447 no . . C36 H31 2.5464 no . . C36 H38 3.2429 no . . C36 H40 3.2564 no . . C37 H2 3.5696 no . . C37 H21B 2.9833 no . . C37 H23A 2.7375 no . . C37 H28A 3.3631 no . . C37 H31 3.3503 no . . C37 H39 3.2175 no . . C37 H41 3.2154 no . . C38 H23A 3.3880 no . . C38 H28A 3.1089 no . . C38 H40 3.1926 no . . C39 H37 3.2086 no . . C39 H41 3.2271 no . . C40 H21B 3.3906 no . . C40 H31 3.5468 no . . C40 H38 3.1922 no . . C41 H21A 3.2364 no . . C41 H21B 2.6067 no . . C41 H31 2.6769 no . . C41 H37 3.2227 no . . C41 H39 3.2305 no . . C42 H14 2.6678 no . . C42 H26B 3.4359 no . . C42 H27A 2.5688 no . . C42 H44 2.7269 no . . C42 H48 2.6151 no . . C42 H50 2.7880 no . . C42 H54 2.6128 no . . C42 H50A 2.5986 no . . C42 H54A 2.8192 no . . C43 H1 2.5500 no . . C43 H27A 2.6249 no . . C43 H27B 3.5724 no . . C43 H45 3.2688 no . . C43 H47 3.2656 no . . C43 H50 2.5490 no . . C43 H50A 2.7432 no . . C44 H27A 3.0956 no . . C44 H27B 3.4204 no . . C44 H46 3.2776 no . . C44 H48 3.1762 no . . C44 H50 2.6663 no . . C44 H50A 3.1293 no . . C45 H47 3.2334 no . . C45 H50 3.4716 no . . C46 H44 3.2912 no . . C46 H48 3.1108 no . . C47 H45 3.2137 no . . C48 H1 2.5766 no . . C48 H27A 3.1996 no . . C48 H44 3.1736 no . . C48 H46 3.1403 no . . C48 H50 3.3121 no . . C48 H50A 3.4947 no . . C57 H55A 3.2393 no . . C57 H55B 3.2064 no . . C57 H55C 2.6247 no . . C57 H58A 2.6080 no . . C57 H58B 2.5855 no . . C57 H58C 3.1340 no . . H1 H26B 2.6362 no . . H1 H27A 2.6288 no . . H1 H48 2.0775 no . . H1 C49 2.7679 no . . H1 C54 3.0042 no . . H1 C49A 2.4817 no . . H1 C54A 2.7222 no . . H1 H54 2.6370 no . . H1 H54A 2.4000 no . . H2 H4 3.3754 no . . H2 H21B 3.3384 no . . H2 H22B 2.4580 no . . H2 H23A 3.2216 no . . H2 H35 2.0124 no . . H2 H37 3.2283 no . . H4 H6 2.4539 no . . H4 H31 3.1681 no . . H4 H35 3.2717 no . . H6 H7 2.2615 no . . H7 H8 2.3463 no . . H8 H9 2.3071 no . . H9 H19 2.9501 no . . H9 H44 3.2149 no . . H14 H16 2.4794 no . . H14 H44 3.5910 no . . H14 C49 2.3417 no . . H14 C50 2.7196 no . . H14 C51 3.4369 no . . H14 C53 3.5218 no . . H14 C54 2.8262 no . . H14 C49A 2.4556 no . . H14 C50A 2.5397 no . . H14 C51A 3.3463 no . . H14 C54A 3.2182 no . . H14 H50 3.0376 no . . H14 H54 3.1976 no . . H14 H50A 2.6527 no . . H16 H17 2.2979 no . . H17 H18 2.4087 no . . H18 H19 2.3003 no . . H21A H23A 3.4984 no . . H21A H25A 3.5564 no . . H21A H25B 2.4390 no . . H21A H26A 2.1671 no . . H21A H26B 3.3273 no . . H21A H27B 3.3755 no . . H21A H41 3.0660 no . . H21B H22A 3.4906 no . . H21B H22B 2.6957 no . . H21B H23A 2.0890 no . . H21B H23B 3.4957 no . . H21B H25B 2.1781 no . . H21B H26A 3.0984 no . . H21B H27B 3.5297 no . . H21B H37 3.4273 no . . H21B H41 2.8191 no . . H22A H23A 2.8829 no . . H22A H23B 2.3555 no . . H22A H24 2.6867 no . . H22A H26B 2.5894 no . . H22A H27A 2.3450 no . . H22A H27B 2.7563 no . . H22B H23A 2.3563 no . . H22B H23B 2.4089 no . . H22B H27A 2.9981 no . . H22B H27B 2.4549 no . . H23A H24 2.8846 no . . H23A H25A 3.5788 no . . H23A H25B 2.4962 no . . H23A H28A 2.2215 no . . H23A H28B 3.3644 no . . H23A H28C 3.1077 no . . H23A H37 2.6662 no . . H23B H24 2.3676 no . . H23B H25B 3.5722 no . . H23B H28A 2.6908 no . . H23B H28C 2.6932 no . . H24 H25A 2.4024 no . . H24 H25B 2.8962 no . . H24 H26B 2.5723 no . . H24 H28A 2.8727 no . . H24 H28B 2.5467 no . . H24 H28C 2.2962 no . . H25A H26A 2.4026 no . . H25A H26B 2.4371 no . . H25A H28A 3.2538 no . . H25A H28B 2.4342 no . . H25A H28C 3.5101 no . . H25B H26A 2.4345 no . . H25B H26B 2.9115 no . . H25B H28A 2.7080 no . . H25B H28B 2.7219 no . . H26A H27A 3.0109 no . . H26B H27A 2.4060 no . . H26B H27B 3.5185 no . . H27A H44 3.2466 no . . H27A H48 3.4235 no . . H27B H44 3.2854 no . . H28A H37 3.3795 no . . H28A H38 2.8698 no . . H31 H32 2.3656 no . . H31 H41 2.7155 no . . H32 H33 2.3359 no . . H33 H34 2.3114 no . . H34 H35 2.3943 no . . H37 H38 2.3337 no . . H38 H39 2.2389 no . . H39 H40 2.3482 no . . H40 H41 2.3182 no . . H44 H45 2.3375 no . . H44 C49 3.4749 no . . H44 C50 3.4088 no . . H44 H50 2.7561 no . . H44 H50A 3.1913 no . . H45 H46 2.4839 no . . H46 H47 2.1526 no . . H47 H48 2.3235 no . . H48 C49 3.1316 no . . H48 C49A 3.1588 no . . C49 H51 3.2651 no . . C49 H53 3.2651 no . . C50 H52 3.2650 no . . C50 H54 3.2650 no . . C51 H53 3.2652 no . . C52 H50 3.2651 no . . C52 H54 3.2650 no . . C53 H51 3.2652 no . . C54 H50 3.2650 no . . C54 H52 3.2649 no . . C49A H51A 3.2650 no . . C49A H53A 3.2650 no . . C50A H52A 3.2650 no . . C50A H54A 3.2650 no . . C51A H53A 3.2652 no . . C52A H50A 3.2651 no . . C52A H54A 3.2649 no . . C53A H51A 3.2650 no . . C54A H50A 3.2650 no . . C54A H52A 3.2649 no . . H50 H51 2.3399 no . . H51 H52 2.3401 no . . H52 H53 2.3402 no . . H53 H54 2.3399 no . . H50A H51A 2.3401 no . . H51A H52A 2.3400 no . . H52A H53A 2.3401 no . . H53A H54A 2.3397 no . . O1 H52A 3.3604 no . 3_655 O2 H47 2.8558 no . 3_655 O2 H48 2.9182 no . 3_655 O3 H1 1.8860 no . 3_655 O3 H2 2.5313 no . . O3 H22B 3.2341 no . . O3 H35 3.1957 no . . O3 H48 2.2872 no . 3_655 O3 H52 2.3952 no . 1_565 O3 H53 3.5335 no . 1_565 O3 H52A 2.3204 no . 1_565 O3 H54A 3.2949 no . 3_655 O4 H2 2.3123 no . . O4 H22A 3.5838 no . . O4 H22B 2.3475 no . . O4 H27B 2.4417 no . . O5 H1 2.8494 no . 3_655 O5 H24 2.8170 no . 3_655 O5 H25A 3.2298 no . 3_655 O5 H26B 2.4129 no . 3_655 O5 H51 3.5807 no . 1_565 O5 H52 2.8442 no . 1_565 O5 H51A 3.3090 no . 1_565 O5 H52A 3.5911 no . 1_565 O5 H54A 3.4017 no . 3_655 O6 H28A 2.7000 no . 1_655 O6 H28B 3.5405 no . 1_655 O6 H28C 3.2873 no . 1_655 O6 H38 2.4990 no . 1_655 N2 H1 2.7608 no . 3_655 N2 H2 2.7774 no . . N2 H22B 3.0392 no . . N2 H27B 3.4341 no . . N2 H48 3.2559 no . 3_655 N2 H52 3.2710 no . 1_565 N2 H52A 3.4647 no . 1_565 N2 H54A 3.2400 no . 3_655 C5 H40 3.1207 no . 2_566 C5 H55B 3.5858 no . . C6 H40 3.1010 no . 2_566 C6 H41 3.3222 no . 2_566 C7 H19 3.3487 no . 2_566 C7 H39 2.8406 no . 1_655 C7 H40 3.4220 no . 2_566 C7 H41 2.7028 no . 2_566 C8 H31 3.4722 no . 2_566 C8 H39 2.9320 no . 1_655 C8 H41 2.8040 no . 2_566 C8 H55B 3.5015 no . . C9 H41 3.4829 no . 2_566 C9 H55B 3.3350 no . . C10 H40 3.4585 no . 2_566 C10 H55B 3.3410 no . . C16 H32 3.5716 no . 2_566 C16 H33 3.1740 no . 1_545 C17 H32 3.4184 no . 2_566 C18 H7 3.5828 no . 2_466 C18 H31 3.3395 no . 2_566 C19 H7 3.0377 no . 2_466 C23 H58C 3.5823 no . 1_455 C24 H51 3.5405 no . 3_655 C25 H58B 3.4509 no . 3_645 C27 H55A 3.3887 no . . C28 H46 3.2706 no . 1_455 C28 H55C 3.1914 no . 1_455 C28 H58C 2.9649 no . 1_455 C33 H16 3.2219 no . 1_565 C34 H16 3.3575 no . 1_565 C35 H52A 3.4856 no . 1_565 C37 H18 3.5826 no . 2_466 C37 H47 3.4323 no . 3_655 C37 H58C 3.4622 no . 1_455 C38 H18 3.2019 no . 2_466 C38 H55C 3.4564 no . 1_455 C38 H58C 3.4738 no . 1_455 C39 H7 3.3430 no . 1_455 C39 H8 3.5397 no . 1_455 C39 H18 3.0851 no . 2_466 C39 H19 3.4397 no . 2_466 C39 H55B 3.5345 no . 1_455 C40 H7 3.5763 no . 1_455 C40 H8 3.5835 no . 1_455 C40 H18 3.4232 no . 2_466 C40 H19 3.0685 no . 2_466 C43 H23B 3.5456 no . 3_645 C44 H55A 3.2397 no . . C45 H28B 3.2748 no . 1_655 C45 H55A 2.9498 no . . C45 H55C 3.3637 no . . C46 H28B 3.1062 no . 1_655 C46 H55A 3.4734 no . . C46 H58A 3.1545 no . 3_745 C46 H58B 3.4125 no . 3_745 C46 H58C 2.9478 no . 3_745 C46 H53A 2.9951 no . 3_655 C47 H2 3.5946 no . 3_645 C47 H23B 3.2489 no . 3_645 C47 H37 3.3571 no . 3_645 C47 H58C 3.0935 no . 3_745 C47 H53 3.1776 no . 3_655 C47 H52A 3.5423 no . 3_655 C47 H53A 2.7238 no . 3_655 C48 H2 3.3793 no . 3_645 C48 H23B 3.0150 no . 3_645 C48 H53 3.1633 no . 3_655 C48 H52A 3.0668 no . 3_655 C48 H53A 3.0635 no . 3_655 C55 H27B 3.2803 no . . C55 H38 3.3935 no . 1_655 C55 H39 3.4466 no . 1_655 C55 H45 3.3859 no . . C56 H1 3.3422 no . 3_655 C56 H54A 3.0992 no . 3_655 C57 H1 3.3125 no . 3_655 C57 H26B 3.4720 no . 3_655 C57 H38 3.3570 no . 1_655 C57 H54A 3.1696 no . 3_655 C58 H25A 3.2336 no . 3_655 C58 H28A 2.8973 no . 1_655 C58 H28C 3.2209 no . 1_655 C58 H37 3.5821 no . 1_655 C58 H38 3.0602 no . 1_655 C58 H46 3.0199 no . 3_755 H1 O3 1.8860 no . 3_645 H1 O5 2.8494 no . 3_645 H1 N2 2.7608 no . 3_645 H1 C56 3.3422 no . 3_645 H1 C57 3.3125 no . 3_645 H1 C52A 3.5843 no . 3_655 H1 H52 3.1954 no . 3_655 H1 H52A 2.8136 no . 3_655 H2 O3 2.5313 no . . H2 O4 2.3123 no . . H2 N2 2.7774 no . . H2 C47 3.5946 no . 3_655 H2 C48 3.3793 no . 3_655 H2 H47 3.0634 no . 3_655 H2 H48 2.6264 no . 3_655 H2 H52A 3.3430 no . 1_565 H6 H40 3.4035 no . 2_566 H7 C18 3.5828 no . 2_566 H7 C19 3.0377 no . 2_566 H7 C39 3.3430 no . 1_655 H7 C40 3.5763 no . 1_655 H7 H18 3.4419 no . 2_566 H7 H19 2.4071 no . 2_566 H7 H39 2.7454 no . 1_655 H7 H40 3.2267 no . 1_655 H7 H41 2.7824 no . 2_566 H8 C39 3.5397 no . 1_655 H8 C40 3.5835 no . 1_655 H8 H31 3.1879 no . 2_566 H8 H39 2.8759 no . 1_655 H8 H40 2.9761 no . 1_655 H8 H41 2.9681 no . 2_566 H9 H31 3.3796 no . 2_566 H14 H34 2.8041 no . 1_545 H16 C33 3.2219 no . 1_545 H16 C34 3.3575 no . 1_545 H16 H33 2.5969 no . 1_545 H16 H34 2.8706 no . 1_545 H17 H32 3.5657 no . 2_566 H17 H33 3.5299 no . 1_545 H18 C37 3.5826 no . 2_566 H18 C38 3.2019 no . 2_566 H18 C39 3.0851 no . 2_566 H18 C40 3.4232 no . 2_566 H18 H7 3.4419 no . 2_466 H18 H31 3.2973 no . 2_566 H18 H38 3.5404 no . 2_566 H18 H39 3.3073 no . 2_566 H19 C7 3.3487 no . 2_466 H19 C39 3.4397 no . 2_566 H19 C40 3.0685 no . 2_566 H19 H7 2.4071 no . 2_466 H19 H39 3.4983 no . 2_566 H19 H40 2.8830 no . 2_566 H22A O4 3.5838 no . . H22A C49 3.2874 no . 3_655 H22A C50 3.2752 no . 3_655 H22A C51 3.0097 no . 3_655 H22A C52 2.7325 no . 3_655 H22A C53 2.7472 no . 3_655 H22A C54 3.0357 no . 3_655 H22A C49A 3.2871 no . 3_655 H22A C50A 2.9928 no . 3_655 H22A C51A 2.6965 no . 3_655 H22A C52A 2.7262 no . 3_655 H22A C53A 3.0469 no . 3_655 H22A C54A 3.3117 no . 3_655 H22A H51 3.5424 no . 3_655 H22A H52 3.1414 no . 3_655 H22A H53 3.1630 no . 3_655 H22A H54 3.5795 no . 3_655 H22A H50A 3.5197 no . 3_655 H22A H51A 3.0903 no . 3_655 H22A H52A 3.1341 no . 3_655 H22A H53A 3.5972 no . 3_655 H22B O3 3.2341 no . . H22B O4 2.3475 no . . H22B N2 3.0392 no . . H22B H48 2.9842 no . 3_655 H23A H47 3.4092 no . 3_655 H23A H58C 3.2183 no . 1_455 H23B C43 3.5456 no . 3_655 H23B C47 3.2489 no . 3_655 H23B C48 3.0150 no . 3_655 H23B H47 3.3321 no . 3_655 H23B H48 3.0298 no . 3_655 H23B H58C 3.1927 no . 1_455 H23B C49 3.4390 no . 3_655 H23B C50 2.9459 no . 3_655 H23B C51 3.2291 no . 3_655 H23B C50A 3.1878 no . 3_655 H23B C51A 3.5846 no . 3_655 H23B H50 2.9793 no . 3_655 H23B H51 3.4380 no . 3_655 H23B H50A 3.0526 no . 3_655 H24 O5 2.8170 no . 3_645 H24 H58A 3.0609 no . 3_645 H24 C51 2.9576 no . 3_655 H24 C52 3.4054 no . 3_655 H24 C51A 3.3775 no . 3_655 H24 H51 2.6770 no . 3_655 H24 H52 3.4586 no . 3_655 H24 H51A 2.9709 no . 3_655 H25A O5 3.2298 no . 3_645 H25A C58 3.2336 no . 3_645 H25A H45 3.1993 no . 1_455 H25A H58A 3.0465 no . 3_645 H25A H58B 2.5542 no . 3_645 H26B O5 2.4129 no . 3_645 H26B C57 3.4720 no . 3_645 H26B H52 3.5641 no . 3_655 H27A H55A 3.4087 no . . H27A C53 3.5872 no . 3_655 H27A C52A 3.3780 no . 3_655 H27A C53A 3.4751 no . 3_655 H27A H53 3.3290 no . 3_655 H27A H52A 3.2396 no . 3_655 H27A H53A 3.4080 no . 3_655 H27B O4 2.4417 no . . H27B N2 3.4341 no . . H27B C55 3.2803 no . . H27B H55A 2.5566 no . . H27B H55B 3.2920 no . . H28A O6 2.7000 no . 1_455 H28A C58 2.8973 no . 1_455 H28A H55C 2.8010 no . 1_455 H28A H58B 3.3317 no . 1_455 H28A H58C 2.3168 no . 1_455 H28B O6 3.5405 no . 1_455 H28B C45 3.2748 no . 1_455 H28B C46 3.1062 no . 1_455 H28B H45 2.8339 no . 1_455 H28B H46 2.4195 no . 1_455 H28B H55C 2.7582 no . 1_455 H28B H58A 3.3143 no . 3_645 H28C O6 3.2873 no . 1_455 H28C C58 3.2209 no . 1_455 H28C H46 3.3445 no . 1_455 H28C H55C 3.5948 no . 1_455 H28C H58B 3.1708 no . 1_455 H28C H58C 2.7680 no . 1_455 H31 C8 3.4722 no . 2_466 H31 C18 3.3395 no . 2_466 H31 H8 3.1879 no . 2_466 H31 H9 3.3796 no . 2_466 H31 H18 3.2973 no . 2_466 H32 C16 3.5716 no . 2_466 H32 C17 3.4184 no . 2_466 H32 H17 3.5657 no . 2_466 H33 C16 3.1740 no . 1_565 H33 H16 2.5969 no . 1_565 H33 H17 3.5299 no . 1_565 H34 H14 2.8041 no . 1_565 H34 H16 2.8706 no . 1_565 H34 C52 3.4777 no . 1_565 H34 C53 3.2562 no . 1_565 H34 C54 3.5725 no . 1_565 H34 C51A 3.4763 no . 1_565 H34 C52A 3.3655 no . 1_565 H34 C53A 3.5845 no . 1_565 H34 H53 3.4135 no . 1_565 H35 O3 3.1957 no . . H35 H47 3.2853 no . 3_655 H35 H48 3.4664 no . 3_655 H35 C52 3.3460 no . 1_565 H35 C53 3.2883 no . 1_565 H35 C52A 3.0133 no . 1_565 H35 C53A 3.5635 no . 1_565 H35 H52 3.0454 no . 1_565 H35 H53 2.9376 no . 1_565 H35 H52A 2.6169 no . 1_565 H35 H53A 3.5973 no . 1_565 H37 C47 3.3571 no . 3_655 H37 C58 3.5821 no . 1_455 H37 H47 2.5089 no . 3_655 H37 H58A 3.5440 no . 1_455 H37 H58C 2.9254 no . 1_455 H38 O6 2.4990 no . 1_455 H38 C55 3.3935 no . 1_455 H38 C57 3.3570 no . 1_455 H38 C58 3.0602 no . 1_455 H38 H18 3.5404 no . 2_466 H38 H55B 3.2868 no . 1_455 H38 H55C 2.8798 no . 1_455 H38 H58A 3.1865 no . 1_455 H38 H58C 2.8987 no . 1_455 H39 C7 2.8406 no . 1_455 H39 C8 2.9320 no . 1_455 H39 C55 3.4466 no . 1_455 H39 H7 2.7454 no . 1_455 H39 H8 2.8759 no . 1_455 H39 H18 3.3073 no . 2_466 H39 H19 3.4983 no . 2_466 H39 H55B 2.7975 no . 1_455 H39 H55C 3.2261 no . 1_455 H40 C5 3.1207 no . 2_466 H40 C6 3.1010 no . 2_466 H40 C7 3.4220 no . 2_466 H40 C10 3.4585 no . 2_466 H40 H6 3.4035 no . 2_466 H40 H7 3.2267 no . 1_455 H40 H8 2.9761 no . 1_455 H40 H19 2.8830 no . 2_466 H41 C6 3.3222 no . 2_466 H41 C7 2.7028 no . 2_466 H41 C8 2.8040 no . 2_466 H41 C9 3.4829 no . 2_466 H41 H7 2.7824 no . 2_466 H41 H8 2.9681 no . 2_466 H44 H55A 3.3843 no . . H45 C55 3.3859 no . . H45 H25A 3.1993 no . 1_655 H45 H28B 2.8339 no . 1_655 H45 H55A 3.0019 no . . H45 H55C 3.0164 no . . H46 C28 3.2706 no . 1_655 H46 C58 3.0199 no . 3_745 H46 H28B 2.4195 no . 1_655 H46 H28C 3.3445 no . 1_655 H46 H58A 2.5695 no . 3_745 H46 H58B 3.1721 no . 3_745 H46 H58C 2.8376 no . 3_745 H46 H53A 3.1973 no . 3_655 H47 O2 2.8558 no . 3_645 H47 C37 3.4323 no . 3_645 H47 H2 3.0634 no . 3_645 H47 H23A 3.4092 no . 3_645 H47 H23B 3.3321 no . 3_645 H47 H35 3.2853 no . 3_645 H47 H37 2.5089 no . 3_645 H47 H58A 3.5289 no . 3_745 H47 H58C 2.9747 no . 3_745 H47 H53 3.2081 no . 3_655 H47 H52A 3.5586 no . 3_655 H47 H53A 2.8728 no . 3_655 H48 O2 2.9182 no . 3_645 H48 O3 2.2872 no . 3_645 H48 N2 3.2559 no . 3_645 H48 H2 2.6264 no . 3_645 H48 H22B 2.9842 no . 3_645 H48 H23B 3.0298 no . 3_645 H48 H35 3.4664 no . 3_645 H48 C52A 3.4409 no . 3_655 H48 H52 3.5992 no . 3_655 H48 H53 3.0976 no . 3_655 H48 H52A 2.6382 no . 3_655 H48 H53A 3.3189 no . 3_655 H55A C27 3.3887 no . . H55A C44 3.2397 no . . H55A C45 2.9498 no . . H55A C46 3.4734 no . . H55A H27A 3.4087 no . . H55A H27B 2.5566 no . . H55A H44 3.3843 no . . H55A H45 3.0019 no . . H55A H53A 3.2735 no . 3_655 H55B C5 3.5858 no . . H55B C8 3.5015 no . . H55B C9 3.3350 no . . H55B C10 3.3410 no . . H55B C39 3.5345 no . 1_655 H55B H27B 3.2920 no . . H55B H38 3.2868 no . 1_655 H55B H39 2.7975 no . 1_655 H55C C28 3.1914 no . 1_655 H55C C38 3.4564 no . 1_655 H55C C45 3.3637 no . . H55C H28A 2.8010 no . 1_655 H55C H28B 2.7582 no . 1_655 H55C H28C 3.5948 no . 1_655 H55C H38 2.8798 no . 1_655 H55C H39 3.2261 no . 1_655 H55C H45 3.0164 no . . H58A C46 3.1545 no . 3_755 H58A H24 3.0609 no . 3_655 H58A H25A 3.0465 no . 3_655 H58A H28B 3.3143 no . 3_655 H58A H37 3.5440 no . 1_655 H58A H38 3.1865 no . 1_655 H58A H46 2.5695 no . 3_755 H58A H47 3.5289 no . 3_755 H58B C25 3.4509 no . 3_655 H58B C46 3.4125 no . 3_755 H58B H25A 2.5542 no . 3_655 H58B H28A 3.3317 no . 1_655 H58B H28C 3.1708 no . 1_655 H58B H46 3.1721 no . 3_755 H58C C23 3.5823 no . 1_655 H58C C28 2.9649 no . 1_655 H58C C37 3.4622 no . 1_655 H58C C38 3.4738 no . 1_655 H58C C46 2.9478 no . 3_755 H58C C47 3.0935 no . 3_755 H58C H23A 3.2183 no . 1_655 H58C H23B 3.1927 no . 1_655 H58C H28A 2.3168 no . 1_655 H58C H28C 2.7680 no . 1_655 H58C H37 2.9254 no . 1_655 H58C H38 2.8987 no . 1_655 H58C H46 2.8376 no . 3_755 H58C H47 2.9747 no . 3_755 C49 H22A 3.2874 no . 3_645 C49 H23B 3.4390 no . 3_645 C50 H22A 3.2752 no . 3_645 C50 H23B 2.9459 no . 3_645 C51 H22A 3.0097 no . 3_645 C51 H23B 3.2291 no . 3_645 C51 H24 2.9576 no . 3_645 C52 H22A 2.7325 no . 3_645 C52 H24 3.4054 no . 3_645 C52 H34 3.4777 no . 1_545 C52 H35 3.3460 no . 1_545 C53 H22A 2.7472 no . 3_645 C53 H27A 3.5872 no . 3_645 C53 H34 3.2562 no . 1_545 C53 H35 3.2883 no . 1_545 C54 H22A 3.0357 no . 3_645 C54 H34 3.5725 no . 1_545 C49A H22A 3.2871 no . 3_645 C50A H22A 2.9928 no . 3_645 C50A H23B 3.1878 no . 3_645 C51A H22A 2.6965 no . 3_645 C51A H23B 3.5846 no . 3_645 C51A H24 3.3775 no . 3_645 C51A H34 3.4763 no . 1_545 C52A H1 3.5843 no . 3_645 C52A H22A 2.7262 no . 3_645 C52A H27A 3.3780 no . 3_645 C52A H34 3.3655 no . 1_545 C52A H35 3.0133 no . 1_545 C52A H48 3.4409 no . 3_645 C53A H22A 3.0469 no . 3_645 C53A H27A 3.4751 no . 3_645 C53A H34 3.5845 no . 1_545 C53A H35 3.5635 no . 1_545 C54A H22A 3.3117 no . 3_645 H50 H23B 2.9793 no . 3_645 H51 O5 3.5807 no . 1_545 H51 C24 3.5405 no . 3_645 H51 H22A 3.5424 no . 3_645 H51 H23B 3.4380 no . 3_645 H51 H24 2.6770 no . 3_645 H52 O3 2.3952 no . 1_545 H52 O5 2.8442 no . 1_545 H52 N2 3.2710 no . 1_545 H52 H1 3.1954 no . 3_645 H52 H22A 3.1414 no . 3_645 H52 H24 3.4586 no . 3_645 H52 H26B 3.5641 no . 3_645 H52 H35 3.0454 no . 1_545 H52 H48 3.5992 no . 3_645 H53 O3 3.5335 no . 1_545 H53 C47 3.1776 no . 3_645 H53 C48 3.1633 no . 3_645 H53 H22A 3.1630 no . 3_645 H53 H27A 3.3290 no . 3_645 H53 H34 3.4135 no . 1_545 H53 H35 2.9376 no . 1_545 H53 H47 3.2081 no . 3_645 H53 H48 3.0976 no . 3_645 H54 H22A 3.5795 no . 3_645 H50A H22A 3.5197 no . 3_645 H50A H23B 3.0526 no . 3_645 H51A O5 3.3090 no . 1_545 H51A H22A 3.0903 no . 3_645 H51A H24 2.9709 no . 3_645 H52A O1 3.3604 no . 3_645 H52A O3 2.3204 no . 1_545 H52A O5 3.5911 no . 1_545 H52A N2 3.4647 no . 1_545 H52A C35 3.4856 no . 1_545 H52A C47 3.5423 no . 3_645 H52A C48 3.0668 no . 3_645 H52A H1 2.8136 no . 3_645 H52A H2 3.3430 no . 1_545 H52A H22A 3.1341 no . 3_645 H52A H27A 3.2396 no . 3_645 H52A H35 2.6169 no . 1_545 H52A H47 3.5586 no . 3_645 H52A H48 2.6382 no . 3_645 H53A C46 2.9951 no . 3_645 H53A C47 2.7238 no . 3_645 H53A C48 3.0635 no . 3_645 H53A H22A 3.5972 no . 3_645 H53A H27A 3.4080 no . 3_645 H53A H35 3.5973 no . 1_545 H53A H46 3.1973 no . 3_645 H53A H47 2.8728 no . 3_645 H53A H48 3.3189 no . 3_645 H53A H55A 3.2735 no . 3_645 H54A O3 3.2949 no . 3_645 H54A O5 3.4017 no . 3_645 H54A N2 3.2400 no . 3_645 H54A C56 3.0992 no . 3_645 H54A C57 3.1696 no . 3_645 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 O3 . . 3_645 2.707(7) 0.840 1.886 165.3 no O2 H2 O4 . . . 2.885(8) 0.840 2.312 125.8 no loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.136 0.750 0.000 1024 84 ' ' 2 -0.092 0.250 0.500 1024 84 ' ' _platon_squeeze_details ; ; #============================================================================== # 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 #============================================================================== #============================================================================== data__0731 _database_code_depnum_ccdc_archive 'CCDC 805746' #TrackingRef '3593_web_deposit_cif_file_0_SeijiShirakawa_1293252019.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C22 H21 Br N2 O6 ' _chemical_formula_moiety 'C22 H21 Br N2 O6 ' _chemical_formula_weight 489.32 _chemical_melting_point ? #============================================================================== # 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 6.21622(15) _cell_length_b 14.1578(3) _cell_length_c 24.7401(7) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2177.32(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12318 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 68.2 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.493 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000.00 _exptl_absorpt_coefficient_mu 2.936 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.256 _exptl_absorpt_correction_T_max 0.746 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 5.00 _diffrn_reflns_number 21656 _diffrn_reflns_av_R_equivalents 0.121 _diffrn_reflns_theta_max 68.24 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 68.24 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 #============================================================================== # 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 3992 _reflns_number_gt 3609 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.1326 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 3992 _refine_ls_number_parameters 281 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.04 _refine_diff_density_min -0.41 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1671 Friedel Pairs' _refine_ls_abs_structure_Flack -0.03(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.018 0.009 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Br Br -0.676 1.280 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.031 0.018 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.049 0.032 ; 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 Br(1) Br -0.06308(8) 1.19935(3) 0.53746(2) 0.04576(18) Uani 1.00 1 d . . . O(1) O 0.6742(5) 0.66001(19) 0.64326(10) 0.0325(7) Uani 1.00 1 d . . . O(2) O 0.4917(4) 0.92274(17) 0.67272(10) 0.0247(6) Uani 1.00 1 d . . . O(3) O 0.2974(4) 0.64528(18) 0.55538(9) 0.0254(6) Uani 1.00 1 d . . . O(4) O 0.8241(4) 0.7155(2) 0.57107(10) 0.0286(6) Uani 1.00 1 d . . . O(5) O 0.0832(5) 0.61567(19) 0.73076(10) 0.0304(6) Uani 1.00 1 d . . . O(13) O 0.8296(5) 0.8724(2) 0.65712(12) 0.0374(7) Uani 1.00 1 d . . . N(1) N 0.1653(5) 0.6118(2) 0.64052(12) 0.0224(7) Uani 1.00 1 d . . . N(8) N 0.6900(5) 0.7185(2) 0.60708(12) 0.0221(7) Uani 1.00 1 d . . . C(6) C 0.2600(6) 0.6690(2) 0.60159(14) 0.0203(8) Uani 1.00 1 d . . . C(10) C 0.0451(7) 1.0052(2) 0.52414(15) 0.0296(9) Uani 1.00 1 d . . . C(11) C 0.6380(6) 0.8690(2) 0.64968(14) 0.0225(8) Uani 1.00 1 d . . . C(12) C 0.3126(6) 0.7634(2) 0.62736(14) 0.0194(7) Uani 1.00 1 d . . . C(14) C 0.5325(6) 0.8019(2) 0.60916(13) 0.0197(7) Uani 1.00 1 d . . . C(15) C 0.3288(7) 1.1031(2) 0.56118(16) 0.0279(9) Uani 1.00 1 d . . . C(16) C 0.1204(7) 1.0919(2) 0.54165(16) 0.0288(9) Uani 1.00 1 d . . . C(17) C 0.1625(6) 0.6527(2) 0.69096(15) 0.0237(8) Uani 1.00 1 d . . . C(18) C 0.4587(7) 1.0232(2) 0.56487(15) 0.0270(9) Uani 1.00 1 d . . . C(19) C 0.5288(6) 0.8484(2) 0.55258(13) 0.0211(8) Uani 1.00 1 d . . . C(20) C 0.2681(6) 0.7483(2) 0.68791(14) 0.0211(8) Uani 1.00 1 d . . . C(21) C 0.5673(8) 0.9976(2) 0.70869(15) 0.0302(9) Uani 1.00 1 d . . . C(22) C 0.3821(6) 0.9352(2) 0.54906(14) 0.0222(8) Uani 1.00 1 d . . . C(23) C 0.0722(7) 0.5189(2) 0.62866(16) 0.0273(8) Uani 1.00 1 d . . . C(24) C 0.1522(8) 0.3681(2) 0.67893(17) 0.0392(11) Uani 1.00 1 d . . . C(25) C 0.5542(9) 0.3533(3) 0.63308(19) 0.0455(12) Uani 1.00 1 d . . . C(26) C 0.2229(7) 0.4379(2) 0.64334(14) 0.0253(9) Uani 1.00 1 d . . . C(27) C 0.1772(6) 0.9271(2) 0.52888(14) 0.0249(8) Uani 1.00 1 d . . . C(28) C 0.4838(9) 0.2853(2) 0.66921(19) 0.0454(13) Uani 1.00 1 d . . . C(29) C 0.4251(8) 0.4303(2) 0.62083(17) 0.0332(9) Uani 1.00 1 d . . . C(30) C 0.2813(9) 0.2923(3) 0.69129(18) 0.0444(12) Uani 1.00 1 d . . . C(31) C 0.3757(8) 1.0344(3) 0.7371(2) 0.0487(13) Uani 1.00 1 d . . . H(1) H 0.0134 0.3729 0.6948 0.047 Uiso 1.00 1 c R . . H(2) H 0.6916 0.3473 0.6166 0.055 Uiso 1.00 1 c R . . H(3) H 0.5749 0.2340 0.6787 0.055 Uiso 1.00 1 c R . . H(4) H 0.4760 0.4778 0.5969 0.040 Uiso 1.00 1 c R . . H(5) H 0.2306 0.2446 0.7151 0.053 Uiso 1.00 1 c R . . H(6) H -0.0949 0.9995 0.5091 0.035 Uiso 1.00 1 c R . . H(7) H 0.3810 1.1634 0.5717 0.033 Uiso 1.00 1 c R . . H(8) H 0.6012 1.0289 0.5784 0.032 Uiso 1.00 1 c R . . H(9) H 0.1253 0.8670 0.5180 0.030 Uiso 1.00 1 c R . . H(10) H 0.4037 0.7492 0.7089 0.025 Uiso 1.00 1 c R . . H(11) H 0.1711 0.7980 0.7021 0.025 Uiso 1.00 1 c R . . H(12) H 0.6373 1.0485 0.6876 0.036 Uiso 1.00 1 c R . . H(13) H 0.6725 0.9721 0.7349 0.036 Uiso 1.00 1 c R . . H(14) H 0.6771 0.8674 0.5428 0.025 Uiso 1.00 1 c R . . H(15) H 0.4802 0.8011 0.5258 0.025 Uiso 1.00 1 c R . . H(16) H 0.3126 1.0861 0.7161 0.058 Uiso 1.00 1 c R . . H(17) H 0.4179 1.0578 0.7729 0.058 Uiso 1.00 1 c R . . H(18) H 0.2697 0.9837 0.7413 0.058 Uiso 1.00 1 c R . . H(19) H 0.0377 0.5152 0.5897 0.033 Uiso 1.00 1 c R . . H(20) H -0.0638 0.5117 0.6491 0.033 Uiso 1.00 1 c R . . H(21) H 0.2020 0.8092 0.6141 0.023 Uiso 1.00 1 c 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 Br(1) 0.0355(3) 0.0266(2) 0.0753(3) 0.0100(2) 0.0044(2) 0.0092(2) O(1) 0.0351(18) 0.0275(15) 0.0351(14) 0.0093(13) 0.0039(13) 0.0102(12) O(2) 0.0256(17) 0.0246(13) 0.0241(13) 0.0017(11) 0.0007(11) -0.0073(11) O(3) 0.0270(16) 0.0272(14) 0.0222(12) 0.0021(12) 0.0018(12) -0.0034(11) O(4) 0.0239(15) 0.0375(16) 0.0244(12) 0.0108(13) 0.0063(11) -0.0014(11) O(5) 0.0300(17) 0.0326(15) 0.0287(14) 0.0008(14) 0.0069(13) 0.0094(11) O(13) 0.0217(18) 0.0439(18) 0.0466(17) 0.0012(14) 0.0008(14) -0.0195(14) N(1) 0.0186(18) 0.0225(16) 0.0262(15) 0.0001(14) 0.0027(13) 0.0021(12) N(8) 0.0210(18) 0.0212(17) 0.0242(15) 0.0038(14) -0.0051(14) -0.0007(13) C(6) 0.014(2) 0.0199(18) 0.0269(18) 0.0026(15) 0.0011(15) 0.0012(14) C(10) 0.029(2) 0.027(2) 0.033(2) 0.0015(18) -0.0003(19) 0.0031(16) C(11) 0.020(2) 0.025(2) 0.0225(17) 0.0011(16) 0.0063(15) 0.0003(15) C(12) 0.018(2) 0.0165(17) 0.0238(18) 0.0022(15) 0.0006(16) 0.0017(14) C(14) 0.019(2) 0.0186(17) 0.0210(16) 0.0082(17) 0.0082(14) 0.0009(14) C(15) 0.029(2) 0.0200(19) 0.035(2) -0.0024(18) 0.0029(18) -0.0013(16) C(16) 0.030(2) 0.0196(19) 0.037(2) 0.0059(16) 0.0039(18) 0.0075(16) C(17) 0.0116(19) 0.032(2) 0.0277(18) 0.0058(17) -0.0057(16) 0.0062(16) C(18) 0.028(2) 0.0230(19) 0.0297(19) -0.0020(19) 0.0035(18) 0.0024(15) C(19) 0.022(2) 0.0232(19) 0.0182(17) 0.0042(16) 0.0005(15) -0.0012(14) C(20) 0.021(2) 0.0227(18) 0.0200(17) -0.0001(16) 0.0017(16) 0.0000(14) C(21) 0.032(2) 0.027(2) 0.031(2) -0.003(2) 0.0011(19) -0.0139(16) C(22) 0.032(2) 0.0174(17) 0.0175(17) 0.0004(16) 0.0019(16) 0.0037(14) C(23) 0.027(2) 0.0205(18) 0.034(2) -0.0000(19) -0.0044(19) 0.0012(15) C(24) 0.049(3) 0.026(2) 0.042(2) -0.005(2) -0.003(2) -0.0004(18) C(25) 0.041(2) 0.041(2) 0.054(2) 0.020(2) -0.005(2) -0.009(2) C(26) 0.029(2) 0.0229(19) 0.0244(18) -0.0022(18) -0.0031(17) -0.0027(15) C(27) 0.030(2) 0.0230(19) 0.0218(18) -0.0012(17) -0.0057(17) 0.0011(14) C(28) 0.064(3) 0.021(2) 0.051(2) 0.014(2) -0.020(2) -0.0040(19) C(29) 0.037(2) 0.025(2) 0.037(2) 0.003(2) -0.000(2) 0.0018(17) C(30) 0.062(3) 0.028(2) 0.043(2) 0.005(2) -0.005(2) 0.0075(19) C(31) 0.051(3) 0.039(2) 0.056(2) -0.000(2) 0.019(2) -0.027(2) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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 Br(1) C(16) 1.904(4) yes . . O(1) N(8) 1.223(3) yes . . O(2) C(11) 1.316(4) yes . . O(2) C(21) 1.461(4) yes . . O(3) C(6) 1.214(4) yes . . O(4) N(8) 1.221(4) yes . . O(5) C(17) 1.220(4) yes . . O(13) C(11) 1.206(5) yes . . N(1) C(6) 1.389(4) yes . . N(1) C(17) 1.376(4) yes . . N(1) C(23) 1.468(4) yes . . N(8) C(14) 1.535(4) yes . . C(6) C(12) 1.516(5) yes . . C(10) C(16) 1.383(5) yes . . C(10) C(27) 1.382(5) yes . . C(11) C(14) 1.529(5) yes . . C(12) C(14) 1.539(5) yes . . C(12) C(20) 1.538(4) yes . . C(14) C(19) 1.547(4) yes . . C(15) C(16) 1.392(6) yes . . C(15) C(18) 1.392(5) yes . . C(17) C(20) 1.507(5) yes . . C(18) C(22) 1.390(5) yes . . C(19) C(22) 1.532(5) yes . . C(21) C(31) 1.478(7) yes . . C(22) C(27) 1.373(5) yes . . C(23) C(26) 1.524(5) yes . . C(24) C(26) 1.395(5) yes . . C(24) C(30) 1.374(6) yes . . C(25) C(28) 1.385(6) yes . . C(25) C(29) 1.387(6) yes . . C(26) C(29) 1.379(6) yes . . C(28) C(30) 1.376(7) yes . . C(10) H(6) 0.950 no . . C(12) H(21) 1.000 no . . C(15) H(7) 0.950 no . . C(18) H(8) 0.950 no . . C(19) H(14) 0.990 no . . C(19) H(15) 0.990 no . . C(20) H(10) 0.990 no . . C(20) H(11) 0.990 no . . C(21) H(12) 0.990 no . . C(21) H(13) 0.990 no . . C(23) H(19) 0.990 no . . C(23) H(20) 0.990 no . . C(24) H(1) 0.950 no . . C(25) H(2) 0.950 no . . C(27) H(9) 0.950 no . . C(28) H(3) 0.950 no . . C(29) H(4) 0.950 no . . C(30) H(5) 0.950 no . . C(31) H(16) 0.980 no . . C(31) H(17) 0.980 no . . C(31) H(18) 0.980 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 C(11) O(2) C(21) 117.5(3) yes . . . C(6) N(1) C(17) 112.9(3) yes . . . C(6) N(1) C(23) 123.5(3) yes . . . C(17) N(1) C(23) 123.6(3) yes . . . O(1) N(8) O(4) 124.4(3) yes . . . O(1) N(8) C(14) 116.4(2) yes . . . O(4) N(8) C(14) 119.1(2) yes . . . O(3) C(6) N(1) 124.9(3) yes . . . O(3) C(6) C(12) 126.8(3) yes . . . N(1) C(6) C(12) 108.3(2) yes . . . C(16) C(10) C(27) 118.8(4) yes . . . O(2) C(11) O(13) 126.4(3) yes . . . O(2) C(11) C(14) 110.3(3) yes . . . O(13) C(11) C(14) 123.3(3) yes . . . C(6) C(12) C(14) 112.4(2) yes . . . C(6) C(12) C(20) 104.4(2) yes . . . C(14) C(12) C(20) 119.6(3) yes . . . N(8) C(14) C(11) 103.1(2) yes . . . N(8) C(14) C(12) 107.7(2) yes . . . N(8) C(14) C(19) 107.8(2) yes . . . C(11) C(14) C(12) 114.2(2) yes . . . C(11) C(14) C(19) 109.6(2) yes . . . C(12) C(14) C(19) 113.7(3) yes . . . C(16) C(15) C(18) 118.1(3) yes . . . Br(1) C(16) C(10) 119.3(3) yes . . . Br(1) C(16) C(15) 119.1(2) yes . . . C(10) C(16) C(15) 121.6(3) yes . . . O(5) C(17) N(1) 123.8(3) yes . . . O(5) C(17) C(20) 127.1(3) yes . . . N(1) C(17) C(20) 109.1(3) yes . . . C(15) C(18) C(22) 120.7(4) yes . . . C(14) C(19) C(22) 113.7(2) yes . . . C(12) C(20) C(17) 104.6(2) yes . . . O(2) C(21) C(31) 106.7(3) yes . . . C(18) C(22) C(19) 119.9(3) yes . . . C(18) C(22) C(27) 119.6(3) yes . . . C(19) C(22) C(27) 120.4(3) yes . . . N(1) C(23) C(26) 112.6(3) yes . . . C(26) C(24) C(30) 120.7(4) yes . . . C(28) C(25) C(29) 120.3(4) yes . . . C(23) C(26) C(24) 119.3(3) yes . . . C(23) C(26) C(29) 121.5(3) yes . . . C(24) C(26) C(29) 119.1(3) yes . . . C(10) C(27) C(22) 121.1(3) yes . . . C(25) C(28) C(30) 119.7(4) yes . . . C(25) C(29) C(26) 120.1(4) yes . . . C(24) C(30) C(28) 120.2(4) yes . . . C(16) C(10) H(6) 120.6 no . . . C(27) C(10) H(6) 120.6 no . . . C(6) C(12) H(21) 106.6 no . . . C(14) C(12) H(21) 106.6 no . . . C(20) C(12) H(21) 106.6 no . . . C(16) C(15) H(7) 121.0 no . . . C(18) C(15) H(7) 121.0 no . . . C(15) C(18) H(8) 119.6 no . . . C(22) C(18) H(8) 119.6 no . . . C(14) C(19) H(14) 108.8 no . . . C(14) C(19) H(15) 108.8 no . . . C(22) C(19) H(14) 108.8 no . . . C(22) C(19) H(15) 108.8 no . . . H(14) C(19) H(15) 107.7 no . . . C(12) C(20) H(10) 110.8 no . . . C(12) C(20) H(11) 110.8 no . . . C(17) C(20) H(10) 110.8 no . . . C(17) C(20) H(11) 110.8 no . . . H(10) C(20) H(11) 108.9 no . . . O(2) C(21) H(12) 110.4 no . . . O(2) C(21) H(13) 110.4 no . . . C(31) C(21) H(12) 110.4 no . . . C(31) C(21) H(13) 110.4 no . . . H(12) C(21) H(13) 108.6 no . . . N(1) C(23) H(19) 109.1 no . . . N(1) C(23) H(20) 109.1 no . . . C(26) C(23) H(19) 109.1 no . . . C(26) C(23) H(20) 109.1 no . . . H(19) C(23) H(20) 107.8 no . . . C(26) C(24) H(1) 119.7 no . . . C(30) C(24) H(1) 119.7 no . . . C(28) C(25) H(2) 119.9 no . . . C(29) C(25) H(2) 119.8 no . . . C(10) C(27) H(9) 119.5 no . . . C(22) C(27) H(9) 119.5 no . . . C(25) C(28) H(3) 120.1 no . . . C(30) C(28) H(3) 120.2 no . . . C(25) C(29) H(4) 120.0 no . . . C(26) C(29) H(4) 120.0 no . . . C(24) C(30) H(5) 119.9 no . . . C(28) C(30) H(5) 119.9 no . . . C(21) C(31) H(16) 109.5 no . . . C(21) C(31) H(17) 109.5 no . . . C(21) C(31) H(18) 109.5 no . . . H(16) C(31) H(17) 109.5 no . . . H(16) C(31) H(18) 109.5 no . . . H(17) C(31) H(18) 109.5 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 C(11) O(2) C(21) C(31) -169.1(3) ? . . . . C(21) O(2) C(11) O(13) 3.6(5) ? . . . . C(21) O(2) C(11) C(14) -174.1(2) ? . . . . C(6) N(1) C(17) O(5) 178.5(3) ? . . . . C(6) N(1) C(17) C(20) -0.7(4) ? . . . . C(17) N(1) C(6) O(3) 173.4(3) ? . . . . C(17) N(1) C(6) C(12) -5.0(4) ? . . . . C(6) N(1) C(23) C(26) 99.8(4) ? . . . . C(23) N(1) C(6) O(3) -8.3(6) ? . . . . C(23) N(1) C(6) C(12) 173.2(3) ? . . . . C(17) N(1) C(23) C(26) -82.1(4) ? . . . . C(23) N(1) C(17) O(5) 0.2(4) ? . . . . C(23) N(1) C(17) C(20) -178.9(3) ? . . . . O(1) N(8) C(14) C(11) 81.7(3) ? . . . . O(1) N(8) C(14) C(12) -39.3(3) ? . . . . O(1) N(8) C(14) C(19) -162.4(3) ? . . . . O(4) N(8) C(14) C(11) -96.5(3) ? . . . . O(4) N(8) C(14) C(12) 142.5(3) ? . . . . O(4) N(8) C(14) C(19) 19.4(4) ? . . . . O(3) C(6) C(12) C(14) -39.0(5) ? . . . . O(3) C(6) C(12) C(20) -170.1(3) ? . . . . N(1) C(6) C(12) C(14) 139.4(3) ? . . . . N(1) C(6) C(12) C(20) 8.3(4) ? . . . . C(16) C(10) C(27) C(22) -1.9(5) ? . . . . C(27) C(10) C(16) Br(1) -178.1(2) ? . . . . C(27) C(10) C(16) C(15) 3.4(5) ? . . . . O(2) C(11) C(14) N(8) -154.1(2) ? . . . . O(2) C(11) C(14) C(12) -37.6(4) ? . . . . O(2) C(11) C(14) C(19) 91.3(3) ? . . . . O(13) C(11) C(14) N(8) 28.2(4) ? . . . . O(13) C(11) C(14) C(12) 144.6(3) ? . . . . O(13) C(11) C(14) C(19) -86.5(4) ? . . . . C(6) C(12) C(14) N(8) -40.5(3) ? . . . . C(6) C(12) C(14) C(11) -154.3(3) ? . . . . C(6) C(12) C(14) C(19) 79.0(3) ? . . . . C(6) C(12) C(20) C(17) -8.3(3) ? . . . . C(14) C(12) C(20) C(17) -135.0(3) ? . . . . C(20) C(12) C(14) N(8) 82.4(3) ? . . . . C(20) C(12) C(14) C(11) -31.4(4) ? . . . . C(20) C(12) C(14) C(19) -158.1(3) ? . . . . N(8) C(14) C(19) C(22) -178.3(2) ? . . . . C(11) C(14) C(19) C(22) -66.8(4) ? . . . . C(12) C(14) C(19) C(22) 62.3(3) ? . . . . C(16) C(15) C(18) C(22) 0.5(5) ? . . . . C(18) C(15) C(16) Br(1) 178.8(2) ? . . . . C(18) C(15) C(16) C(10) -2.7(5) ? . . . . O(5) C(17) C(20) C(12) -173.2(3) ? . . . . N(1) C(17) C(20) C(12) 5.9(4) ? . . . . C(15) C(18) C(22) C(19) 179.0(3) ? . . . . C(15) C(18) C(22) C(27) 0.9(5) ? . . . . C(14) C(19) C(22) C(18) 84.3(4) ? . . . . C(14) C(19) C(22) C(27) -97.6(3) ? . . . . C(18) C(22) C(27) C(10) -0.2(4) ? . . . . C(19) C(22) C(27) C(10) -178.3(3) ? . . . . N(1) C(23) C(26) C(24) 123.6(3) ? . . . . N(1) C(23) C(26) C(29) -58.6(4) ? . . . . C(26) C(24) C(30) C(28) 1.0(6) ? . . . . C(30) C(24) C(26) C(23) 177.5(3) ? . . . . C(30) C(24) C(26) C(29) -0.3(6) ? . . . . C(28) C(25) C(29) C(26) -2.0(6) ? . . . . C(29) C(25) C(28) C(30) 2.6(7) ? . . . . C(23) C(26) C(29) C(25) -176.9(3) ? . . . . C(24) C(26) C(29) C(25) 0.8(6) ? . . . . C(25) C(28) C(30) C(24) -2.1(7) ? . . . . 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 Br(1) C(10) 2.848(3) ? . . Br(1) C(15) 2.853(4) ? . . O(1) O(3) 3.202(3) ? . . O(1) O(4) 2.162(3) ? . . O(1) O(5) 3.398(4) ? . 1_655 O(1) O(13) 3.177(4) ? . . O(1) N(1) 3.236(4) ? . . O(1) N(1) 3.129(4) ? . 1_655 O(1) C(6) 2.776(4) ? . . O(1) C(11) 2.971(4) ? . . O(1) C(12) 2.711(4) ? . . O(1) C(14) 2.350(4) ? . . O(1) C(17) 3.394(5) ? . . O(1) C(17) 3.259(5) ? . 1_655 O(1) C(20) 3.026(5) ? . . O(1) C(23) 3.201(5) ? . 1_655 O(1) C(31) 3.467(5) ? . 3_646 O(2) O(13) 2.251(4) ? . . O(2) N(8) 3.538(3) ? . . O(2) C(12) 2.755(4) ? . . O(2) C(14) 2.337(4) ? . . O(2) C(18) 3.031(4) ? . . O(2) C(19) 3.162(4) ? . . O(2) C(20) 2.858(4) ? . . O(2) C(22) 3.139(4) ? . . O(2) C(31) 2.357(5) ? . . O(3) O(1) 3.202(3) ? . . O(3) O(4) 3.130(4) ? . 1_455 O(3) O(4) 3.444(4) ? . . O(3) N(1) 2.310(3) ? . . O(3) N(8) 2.944(4) ? . . O(3) C(10) 3.283(4) ? . 2_566 O(3) C(12) 2.445(4) ? . . O(3) C(14) 2.970(4) ? . . O(3) C(17) 3.459(4) ? . . O(3) C(19) 3.216(4) ? . . O(3) C(19) 3.151(4) ? . 2_466 O(3) C(20) 3.593(4) ? . . O(3) C(23) 2.907(4) ? . . O(3) C(27) 3.312(4) ? . 2_566 O(3) C(29) 3.538(4) ? . . O(4) O(1) 2.162(3) ? . . O(4) O(3) 3.444(4) ? . . O(4) O(3) 3.130(4) ? . 1_655 O(4) O(13) 3.077(4) ? . . O(4) N(1) 3.099(4) ? . 1_655 O(4) C(6) 2.889(4) ? . 1_655 O(4) C(11) 3.137(4) ? . . O(4) C(12) 3.537(4) ? . . O(4) C(12) 3.408(4) ? . 1_655 O(4) C(14) 2.381(4) ? . . O(4) C(19) 2.668(4) ? . . O(4) C(19) 3.434(4) ? . 2_566 O(4) C(23) 3.487(4) ? . 1_655 O(4) C(27) 3.321(4) ? . 2_566 O(5) O(1) 3.398(4) ? . 1_455 O(5) N(1) 2.291(3) ? . . O(5) C(6) 3.463(4) ? . . O(5) C(12) 3.599(4) ? . . O(5) C(20) 2.444(4) ? . . O(5) C(21) 3.124(5) ? . 3_646 O(5) C(23) 2.875(4) ? . . O(5) C(26) 3.430(4) ? . . O(5) C(31) 3.177(6) ? . 3_546 O(13) O(1) 3.177(4) ? . . O(13) O(2) 2.251(4) ? . . O(13) O(4) 3.077(4) ? . . O(13) N(8) 2.652(4) ? . . O(13) C(12) 3.455(4) ? . 1_655 O(13) C(14) 2.411(4) ? . . O(13) C(19) 3.209(4) ? . . O(13) C(20) 3.331(5) ? . 1_655 O(13) C(21) 2.725(5) ? . . N(1) O(1) 3.129(4) ? . 1_455 N(1) O(1) 3.236(4) ? . . N(1) O(3) 2.310(3) ? . . N(1) O(4) 3.099(4) ? . 1_455 N(1) O(5) 2.291(3) ? . . N(1) N(8) 3.420(4) ? . 1_455 N(1) C(12) 2.355(4) ? . . N(1) C(20) 2.349(4) ? . . N(1) C(24) 3.581(5) ? . . N(1) C(26) 2.489(4) ? . . N(1) C(29) 3.074(5) ? . . N(8) O(2) 3.538(3) ? . . N(8) O(3) 2.944(4) ? . . N(8) O(13) 2.652(4) ? . . N(8) N(1) 3.420(4) ? . 1_655 N(8) C(6) 2.766(5) ? . . N(8) C(11) 2.399(4) ? . . N(8) C(12) 2.482(5) ? . . N(8) C(19) 2.491(4) ? . . N(8) C(20) 3.325(5) ? . . C(6) O(1) 2.776(4) ? . . C(6) O(4) 2.889(4) ? . 1_455 C(6) O(5) 3.463(4) ? . . C(6) N(8) 2.766(5) ? . . C(6) C(14) 2.538(5) ? . . C(6) C(17) 2.304(5) ? . . C(6) C(19) 3.273(5) ? . . C(6) C(20) 2.413(4) ? . . C(6) C(23) 2.516(5) ? . . C(6) C(26) 3.439(5) ? . . C(6) C(29) 3.564(5) ? . . C(10) Br(1) 2.848(3) ? . . C(10) O(3) 3.283(4) ? . 2_466 C(10) C(15) 2.423(6) ? . . C(10) C(18) 2.773(6) ? . . C(10) C(22) 2.399(6) ? . . C(11) O(1) 2.971(4) ? . . C(11) O(4) 3.137(4) ? . . C(11) N(8) 2.399(4) ? . . C(11) C(12) 2.575(5) ? . . C(11) C(18) 3.227(5) ? . . C(11) C(19) 2.513(4) ? . . C(11) C(20) 3.017(5) ? . . C(11) C(21) 2.375(5) ? . . C(11) C(22) 3.099(5) ? . . C(11) C(31) 3.581(6) ? . . C(12) O(1) 2.711(4) ? . . C(12) O(2) 2.755(4) ? . . C(12) O(3) 2.445(4) ? . . C(12) O(4) 3.408(4) ? . 1_455 C(12) O(4) 3.537(4) ? . . C(12) O(5) 3.599(4) ? . . C(12) O(13) 3.455(4) ? . 1_455 C(12) N(1) 2.355(4) ? . . C(12) N(8) 2.482(5) ? . . C(12) C(11) 2.575(5) ? . . C(12) C(17) 2.409(5) ? . . C(12) C(19) 2.584(5) ? . . C(12) C(22) 3.139(4) ? . . C(12) C(27) 3.467(5) ? . . C(14) O(1) 2.350(4) ? . . C(14) O(2) 2.337(4) ? . . C(14) O(3) 2.970(4) ? . . C(14) O(4) 2.381(4) ? . . C(14) O(13) 2.411(4) ? . . C(14) C(6) 2.538(5) ? . . C(14) C(18) 3.351(5) ? . . C(14) C(20) 2.660(5) ? . . C(14) C(22) 2.578(4) ? . . C(14) C(27) 3.459(5) ? . . C(15) Br(1) 2.853(4) ? . . C(15) C(10) 2.423(6) ? . . C(15) C(22) 2.418(5) ? . . C(15) C(27) 2.780(5) ? . . C(16) C(18) 2.387(6) ? . . C(16) C(22) 2.758(5) ? . . C(16) C(27) 2.380(5) ? . . C(17) O(1) 3.259(5) ? . 1_455 C(17) O(1) 3.394(5) ? . . C(17) O(3) 3.459(4) ? . . C(17) C(6) 2.304(5) ? . . C(17) C(12) 2.409(5) ? . . C(17) C(23) 2.506(5) ? . . C(17) C(26) 3.282(5) ? . . C(18) O(2) 3.031(4) ? . . C(18) C(10) 2.773(6) ? . . C(18) C(11) 3.227(5) ? . . C(18) C(14) 3.351(5) ? . . C(18) C(16) 2.387(6) ? . . C(18) C(19) 2.531(5) ? . . C(18) C(27) 2.388(5) ? . . C(19) O(2) 3.162(4) ? . . C(19) O(3) 3.216(4) ? . . C(19) O(3) 3.151(4) ? . 2_566 C(19) O(4) 2.668(4) ? . . C(19) O(4) 3.434(4) ? . 2_466 C(19) O(13) 3.209(4) ? . . C(19) N(8) 2.491(4) ? . . C(19) C(6) 3.273(5) ? . . C(19) C(11) 2.513(4) ? . . C(19) C(12) 2.584(5) ? . . C(19) C(18) 2.531(5) ? . . C(19) C(27) 2.523(5) ? . . C(20) O(1) 3.026(5) ? . . C(20) O(2) 2.858(4) ? . . C(20) O(3) 3.593(4) ? . . C(20) O(5) 2.444(4) ? . . C(20) O(13) 3.331(5) ? . 1_455 C(20) N(1) 2.349(4) ? . . C(20) N(8) 3.325(5) ? . . C(20) C(6) 2.413(4) ? . . C(20) C(11) 3.017(5) ? . . C(20) C(14) 2.660(5) ? . . C(21) O(5) 3.124(5) ? . 3_656 C(21) O(13) 2.725(5) ? . . C(21) C(11) 2.375(5) ? . . C(22) O(2) 3.139(4) ? . . C(22) C(10) 2.399(6) ? . . C(22) C(11) 3.099(5) ? . . C(22) C(12) 3.139(4) ? . . C(22) C(14) 2.578(4) ? . . C(22) C(15) 2.418(5) ? . . C(22) C(16) 2.758(5) ? . . C(23) O(1) 3.201(5) ? . 1_455 C(23) O(3) 2.907(4) ? . . C(23) O(4) 3.487(4) ? . 1_455 C(23) O(5) 2.875(4) ? . . C(23) C(6) 2.516(5) ? . . C(23) C(17) 2.506(5) ? . . C(23) C(24) 2.520(5) ? . . C(23) C(29) 2.534(6) ? . . C(24) N(1) 3.581(5) ? . . C(24) C(23) 2.520(5) ? . . C(24) C(25) 2.752(7) ? . . C(24) C(28) 2.383(7) ? . . C(24) C(29) 2.392(6) ? . . C(25) C(24) 2.752(7) ? . . C(25) C(26) 2.396(7) ? . . C(25) C(30) 2.387(7) ? . . C(26) O(5) 3.430(4) ? . . C(26) N(1) 2.489(4) ? . . C(26) C(6) 3.439(5) ? . . C(26) C(17) 3.282(5) ? . . C(26) C(25) 2.396(7) ? . . C(26) C(28) 2.777(6) ? . . C(26) C(30) 2.406(5) ? . . C(27) O(3) 3.312(4) ? . 2_466 C(27) O(4) 3.321(4) ? . 2_466 C(27) C(12) 3.467(5) ? . . C(27) C(14) 3.459(5) ? . . C(27) C(15) 2.780(5) ? . . C(27) C(16) 2.380(5) ? . . C(27) C(18) 2.388(5) ? . . C(27) C(19) 2.523(5) ? . . C(28) C(24) 2.383(7) ? . . C(28) C(26) 2.777(6) ? . . C(28) C(29) 2.404(5) ? . . C(29) O(3) 3.538(4) ? . . C(29) N(1) 3.074(5) ? . . C(29) C(6) 3.564(5) ? . . C(29) C(23) 2.534(6) ? . . C(29) C(24) 2.392(6) ? . . C(29) C(28) 2.404(5) ? . . C(29) C(30) 2.767(6) ? . . C(30) C(25) 2.387(7) ? . . C(30) C(26) 2.406(5) ? . . C(30) C(29) 2.767(6) ? . . C(31) O(1) 3.467(5) ? . 3_656 C(31) O(2) 2.357(5) ? . . C(31) O(5) 3.177(6) ? . 3_556 C(31) C(11) 3.581(6) ? . . Br(1) H(2) 3.247 ? . 1_465 Br(1) H(6) 2.922 ? . . Br(1) H(7) 3.594 ? . 1_455 Br(1) H(7) 2.932 ? . . Br(1) H(7) 3.345 ? . 2_476 Br(1) H(8) 3.347 ? . 1_455 O(1) H(4) 3.080 ? . . O(1) H(10) 2.657 ? . . O(1) H(17) 2.594 ? . 3_646 O(1) H(19) 3.327 ? . 1_655 O(1) H(20) 2.661 ? . 1_655 O(2) H(8) 2.859 ? . . O(2) H(10) 2.671 ? . . O(2) H(11) 2.760 ? . . O(2) H(12) 2.030 ? . . O(2) H(13) 2.031 ? . . O(2) H(14) 3.503 ? . . O(2) H(16) 2.782 ? . . O(2) H(17) 3.163 ? . . O(2) H(18) 2.351 ? . . O(2) H(21) 2.816 ? . . O(3) H(4) 2.813 ? . . O(3) H(6) 2.682 ? . 2_566 O(3) H(9) 3.442 ? . . O(3) H(9) 2.735 ? . 2_566 O(3) H(14) 2.548 ? . 2_466 O(3) H(15) 2.587 ? . . O(3) H(15) 2.915 ? . 2_466 O(3) H(19) 2.591 ? . . O(3) H(21) 2.801 ? . . O(4) H(9) 3.135 ? . 1_655 O(4) H(9) 2.783 ? . 2_566 O(4) H(14) 2.439 ? . . O(4) H(15) 2.701 ? . . O(4) H(15) 2.595 ? . 2_566 O(4) H(19) 3.164 ? . 1_655 O(4) H(20) 3.540 ? . 1_655 O(4) H(21) 2.900 ? . 1_655 O(5) H(1) 3.577 ? . . O(5) H(3) 3.513 ? . 3_656 O(5) H(5) 2.989 ? . 3_556 O(5) H(10) 2.799 ? . . O(5) H(11) 2.733 ? . . O(5) H(12) 2.828 ? . 3_646 O(5) H(13) 2.675 ? . 3_646 O(5) H(16) 2.821 ? . 3_546 O(5) H(17) 3.222 ? . 3_546 O(5) H(17) 3.209 ? . 3_646 O(5) H(18) 2.964 ? . 3_546 O(5) H(20) 2.662 ? . . O(13) H(8) 3.275 ? . . O(13) H(10) 3.420 ? . . O(13) H(11) 2.618 ? . 1_655 O(13) H(12) 2.865 ? . . O(13) H(13) 2.580 ? . . O(13) H(14) 2.984 ? . . O(13) H(21) 2.700 ? . 1_655 N(1) H(4) 2.915 ? . . N(1) H(10) 2.973 ? . . N(1) H(11) 3.044 ? . . N(1) H(17) 3.448 ? . 3_646 N(1) H(19) 2.021 ? . . N(1) H(20) 2.021 ? . . N(1) H(21) 2.878 ? . . N(8) H(9) 3.347 ? . 2_566 N(8) H(10) 3.115 ? . . N(8) H(14) 2.642 ? . . N(8) H(15) 2.667 ? . . N(8) H(20) 3.463 ? . 1_655 N(8) H(21) 3.299 ? . . N(8) H(21) 3.436 ? . 1_655 C(6) H(4) 3.024 ? . . C(6) H(9) 3.582 ? . . C(6) H(10) 3.022 ? . . C(6) H(11) 3.134 ? . . C(6) H(15) 2.981 ? . . C(6) H(19) 2.596 ? . . C(6) H(20) 3.224 ? . . C(6) H(21) 2.040 ? . . C(10) H(4) 3.035 ? . 2_466 C(10) H(7) 3.280 ? . . C(10) H(8) 3.086 ? . 1_455 C(10) H(9) 2.026 ? . . C(10) H(14) 3.042 ? . 1_455 C(11) H(8) 2.880 ? . . C(11) H(10) 2.673 ? . . C(11) H(11) 3.333 ? . . C(11) H(12) 2.709 ? . . C(11) H(13) 2.575 ? . . C(11) H(14) 2.655 ? . . C(11) H(15) 3.359 ? . . C(11) H(21) 2.973 ? . . C(12) H(9) 3.290 ? . . C(12) H(10) 2.105 ? . . C(12) H(11) 2.105 ? . . C(12) H(14) 3.417 ? . . C(12) H(15) 2.773 ? . . C(14) H(8) 3.331 ? . . C(14) H(9) 3.513 ? . . C(14) H(10) 2.699 ? . . C(14) H(11) 3.214 ? . . C(14) H(14) 2.088 ? . . C(14) H(15) 2.089 ? . . C(14) H(21) 2.061 ? . . C(15) H(6) 3.279 ? . . C(15) H(8) 2.036 ? . . C(16) H(6) 2.037 ? . . C(16) H(7) 2.050 ? . . C(16) H(8) 3.469 ? . 1_455 C(16) H(8) 3.248 ? . . C(16) H(9) 3.238 ? . . C(17) H(10) 2.076 ? . . C(17) H(11) 2.076 ? . . C(17) H(12) 3.570 ? . 3_646 C(17) H(13) 3.308 ? . 3_646 C(17) H(17) 3.067 ? . 3_646 C(17) H(19) 3.267 ? . . C(17) H(20) 2.653 ? . . C(17) H(21) 2.930 ? . . C(18) H(6) 3.117 ? . 1_655 C(18) H(7) 2.049 ? . . C(18) H(9) 3.245 ? . . C(18) H(12) 3.253 ? . . C(18) H(14) 2.648 ? . . C(18) H(15) 3.293 ? . . C(19) H(6) 3.347 ? . 1_655 C(19) H(8) 2.672 ? . . C(19) H(9) 2.663 ? . . C(19) H(9) 3.564 ? . 2_566 C(19) H(21) 2.599 ? . . C(20) H(3) 3.448 ? . 3_656 C(20) H(17) 3.468 ? . 3_646 C(20) H(18) 3.584 ? . . C(20) H(21) 2.060 ? . . C(21) H(3) 3.429 ? . 1_565 C(21) H(8) 3.262 ? . . C(21) H(16) 2.027 ? . . C(21) H(17) 2.027 ? . . C(21) H(18) 2.027 ? . . C(22) H(6) 3.256 ? . . C(22) H(6) 3.518 ? . 1_655 C(22) H(7) 3.279 ? . . C(22) H(8) 2.035 ? . . C(22) H(9) 2.018 ? . . C(22) H(14) 2.076 ? . . C(22) H(15) 2.076 ? . . C(22) H(21) 2.651 ? . . C(23) H(1) 2.660 ? . . C(23) H(2) 3.404 ? . 1_455 C(23) H(4) 2.693 ? . . C(24) H(2) 3.265 ? . 1_455 C(24) H(3) 3.241 ? . . C(24) H(4) 3.253 ? . . C(24) H(5) 2.023 ? . . C(24) H(13) 2.810 ? . 3_646 C(24) H(19) 3.119 ? . . C(24) H(20) 2.547 ? . . C(25) H(1) 3.249 ? . 1_655 C(25) H(3) 2.035 ? . . C(25) H(4) 2.035 ? . . C(25) H(5) 3.246 ? . . C(25) H(7) 3.271 ? . 1_545 C(25) H(20) 3.289 ? . 1_655 C(26) H(1) 2.040 ? . . C(26) H(2) 3.252 ? . . C(26) H(4) 2.028 ? . . C(26) H(5) 3.263 ? . . C(26) H(13) 3.118 ? . 3_646 C(26) H(17) 3.488 ? . 3_646 C(26) H(19) 2.071 ? . . C(26) H(20) 2.071 ? . . C(27) H(6) 2.037 ? . . C(27) H(8) 3.244 ? . . C(27) H(14) 3.240 ? . 1_455 C(27) H(14) 3.239 ? . . C(27) H(15) 2.596 ? . . C(27) H(21) 2.694 ? . . C(28) H(1) 3.239 ? . . C(28) H(1) 3.575 ? . 1_655 C(28) H(2) 2.033 ? . . C(28) H(4) 3.260 ? . . C(28) H(5) 2.025 ? . . C(28) H(7) 3.035 ? . 1_545 C(28) H(10) 3.138 ? . 3_646 C(28) H(12) 3.516 ? . 1_545 C(28) H(16) 3.230 ? . 1_545 C(29) H(1) 3.249 ? . . C(29) H(2) 2.034 ? . . C(29) H(3) 3.262 ? . . C(29) H(6) 3.367 ? . 2_566 C(29) H(17) 3.336 ? . 3_646 C(29) H(19) 2.800 ? . . C(29) H(20) 3.325 ? . . C(29) H(20) 3.451 ? . 1_655 C(30) H(1) 2.021 ? . . C(30) H(2) 3.244 ? . . C(30) H(3) 2.027 ? . . C(30) H(7) 3.531 ? . 1_545 C(30) H(10) 3.210 ? . 3_646 C(30) H(13) 3.146 ? . 3_646 C(30) H(16) 2.990 ? . 1_545 C(31) H(3) 3.408 ? . 1_565 C(31) H(5) 3.158 ? . 1_565 C(31) H(10) 3.594 ? . 3_656 C(31) H(12) 2.045 ? . . C(31) H(13) 2.045 ? . . C(31) H(20) 3.434 ? . 3_556 H(1) O(5) 3.577 ? . . H(1) C(23) 2.660 ? . . H(1) C(25) 3.249 ? . 1_455 H(1) C(26) 2.040 ? . . H(1) C(28) 3.575 ? . 1_455 H(1) C(28) 3.239 ? . . H(1) C(29) 3.249 ? . . H(1) C(30) 2.021 ? . . H(1) H(2) 2.806 ? . 1_455 H(1) H(3) 3.385 ? . 1_455 H(1) H(5) 2.318 ? . . H(1) H(11) 2.992 ? . 3_546 H(1) H(13) 2.967 ? . 3_646 H(1) H(18) 2.839 ? . 3_546 H(1) H(19) 3.293 ? . . H(1) H(20) 2.318 ? . . H(2) Br(1) 3.247 ? . 1_645 H(2) C(23) 3.404 ? . 1_655 H(2) C(24) 3.265 ? . 1_655 H(2) C(26) 3.252 ? . . H(2) C(28) 2.033 ? . . H(2) C(29) 2.034 ? . . H(2) C(30) 3.244 ? . . H(2) H(1) 2.806 ? . 1_655 H(2) H(3) 2.336 ? . . H(2) H(4) 2.334 ? . . H(2) H(7) 3.426 ? . 1_545 H(2) H(19) 3.276 ? . 1_655 H(2) H(20) 2.894 ? . 1_655 H(3) O(5) 3.513 ? . 3_646 H(3) C(20) 3.448 ? . 3_646 H(3) C(21) 3.429 ? . 1_545 H(3) C(24) 3.241 ? . . H(3) C(25) 2.035 ? . . H(3) C(29) 3.262 ? . . H(3) C(30) 2.027 ? . . H(3) C(31) 3.408 ? . 1_545 H(3) H(1) 3.385 ? . 1_655 H(3) H(2) 2.336 ? . . H(3) H(5) 2.327 ? . . H(3) H(7) 3.076 ? . 1_545 H(3) H(10) 2.793 ? . 3_646 H(3) H(11) 3.466 ? . 3_646 H(3) H(12) 2.665 ? . 1_545 H(3) H(16) 2.811 ? . 1_545 H(3) H(17) 3.550 ? . 1_545 H(4) O(1) 3.080 ? . . H(4) O(3) 2.813 ? . . H(4) N(1) 2.915 ? . . H(4) C(6) 3.024 ? . . H(4) C(10) 3.035 ? . 2_566 H(4) C(23) 2.693 ? . . H(4) C(24) 3.253 ? . . H(4) C(25) 2.035 ? . . H(4) C(26) 2.028 ? . . H(4) C(28) 3.260 ? . . H(4) H(2) 2.334 ? . . H(4) H(6) 2.679 ? . 2_566 H(4) H(17) 3.478 ? . 3_646 H(4) H(19) 2.781 ? . . H(4) H(19) 3.536 ? . 1_655 H(4) H(20) 3.174 ? . 1_655 H(5) O(5) 2.989 ? . 3_546 H(5) C(24) 2.023 ? . . H(5) C(25) 3.246 ? . . H(5) C(26) 3.263 ? . . H(5) C(28) 2.025 ? . . H(5) C(31) 3.158 ? . 1_545 H(5) H(1) 2.318 ? . . H(5) H(3) 2.327 ? . . H(5) H(10) 2.950 ? . 3_646 H(5) H(11) 3.317 ? . 3_546 H(5) H(13) 3.502 ? . 3_646 H(5) H(16) 2.302 ? . 1_545 H(5) H(17) 3.224 ? . 1_545 H(6) Br(1) 2.922 ? . . H(6) O(3) 2.682 ? . 2_466 H(6) C(15) 3.279 ? . . H(6) C(16) 2.037 ? . . H(6) C(18) 3.117 ? . 1_455 H(6) C(19) 3.347 ? . 1_455 H(6) C(22) 3.518 ? . 1_455 H(6) C(22) 3.256 ? . . H(6) C(27) 2.037 ? . . H(6) C(29) 3.367 ? . 2_466 H(6) H(4) 2.679 ? . 2_466 H(6) H(8) 2.584 ? . 1_455 H(6) H(9) 2.333 ? . . H(6) H(14) 2.490 ? . 1_455 H(6) H(19) 3.351 ? . 2_466 H(7) Br(1) 2.932 ? . . H(7) Br(1) 3.594 ? . 1_655 H(7) Br(1) 3.345 ? . 2_576 H(7) C(10) 3.280 ? . . H(7) C(16) 2.050 ? . . H(7) C(18) 2.049 ? . . H(7) C(22) 3.279 ? . . H(7) C(25) 3.271 ? . 1_565 H(7) C(28) 3.035 ? . 1_565 H(7) C(30) 3.531 ? . 1_565 H(7) H(2) 3.426 ? . 1_565 H(7) H(3) 3.076 ? . 1_565 H(7) H(8) 2.350 ? . . H(8) Br(1) 3.347 ? . 1_655 H(8) O(2) 2.859 ? . . H(8) O(13) 3.275 ? . . H(8) C(10) 3.086 ? . 1_655 H(8) C(11) 2.880 ? . . H(8) C(14) 3.331 ? . . H(8) C(15) 2.036 ? . . H(8) C(16) 3.248 ? . . H(8) C(16) 3.469 ? . 1_655 H(8) C(19) 2.672 ? . . H(8) C(21) 3.262 ? . . H(8) C(22) 2.035 ? . . H(8) C(27) 3.244 ? . . H(8) H(6) 2.584 ? . 1_655 H(8) H(7) 2.350 ? . . H(8) H(12) 2.727 ? . . H(8) H(14) 2.496 ? . . H(8) H(15) 3.559 ? . . H(9) O(3) 3.442 ? . . H(9) O(3) 2.735 ? . 2_466 H(9) O(4) 3.135 ? . 1_455 H(9) O(4) 2.783 ? . 2_466 H(9) N(8) 3.347 ? . 2_466 H(9) C(6) 3.582 ? . . H(9) C(10) 2.026 ? . . H(9) C(12) 3.290 ? . . H(9) C(14) 3.513 ? . . H(9) C(16) 3.238 ? . . H(9) C(18) 3.245 ? . . H(9) C(19) 2.663 ? . . H(9) C(19) 3.564 ? . 2_466 H(9) C(22) 2.018 ? . . H(9) H(6) 2.333 ? . . H(9) H(14) 2.853 ? . 1_455 H(9) H(14) 3.484 ? . . H(9) H(15) 2.403 ? . . H(9) H(15) 2.765 ? . 2_466 H(9) H(21) 2.559 ? . . H(10) O(1) 2.657 ? . . H(10) O(2) 2.671 ? . . H(10) O(5) 2.799 ? . . H(10) O(13) 3.420 ? . . H(10) N(1) 2.973 ? . . H(10) N(8) 3.115 ? . . H(10) C(6) 3.022 ? . . H(10) C(11) 2.673 ? . . H(10) C(12) 2.105 ? . . H(10) C(14) 2.699 ? . . H(10) C(17) 2.076 ? . . H(10) C(28) 3.138 ? . 3_656 H(10) C(30) 3.210 ? . 3_656 H(10) C(31) 3.594 ? . 3_646 H(10) H(3) 2.793 ? . 3_656 H(10) H(5) 2.950 ? . 3_656 H(10) H(11) 1.611 ? . . H(10) H(16) 3.448 ? . 3_646 H(10) H(17) 2.963 ? . 3_646 H(10) H(18) 3.515 ? . . H(10) H(21) 2.791 ? . . H(11) O(2) 2.760 ? . . H(11) O(5) 2.733 ? . . H(11) O(13) 2.618 ? . 1_455 H(11) N(1) 3.044 ? . . H(11) C(6) 3.134 ? . . H(11) C(11) 3.333 ? . . H(11) C(12) 2.105 ? . . H(11) C(14) 3.214 ? . . H(11) C(17) 2.076 ? . . H(11) H(1) 2.992 ? . 3_556 H(11) H(3) 3.466 ? . 3_656 H(11) H(5) 3.317 ? . 3_556 H(11) H(10) 1.611 ? . . H(11) H(18) 2.868 ? . . H(11) H(21) 2.190 ? . . H(12) O(2) 2.030 ? . . H(12) O(5) 2.828 ? . 3_656 H(12) O(13) 2.865 ? . . H(12) C(11) 2.709 ? . . H(12) C(17) 3.570 ? . 3_656 H(12) C(18) 3.253 ? . . H(12) C(28) 3.516 ? . 1_565 H(12) C(31) 2.045 ? . . H(12) H(3) 2.665 ? . 1_565 H(12) H(8) 2.727 ? . . H(12) H(13) 1.608 ? . . H(12) H(16) 2.203 ? . . H(12) H(17) 2.515 ? . . H(12) H(18) 2.797 ? . . H(13) O(2) 2.031 ? . . H(13) O(5) 2.675 ? . 3_656 H(13) O(13) 2.580 ? . . H(13) C(11) 2.575 ? . . H(13) C(17) 3.308 ? . 3_656 H(13) C(24) 2.810 ? . 3_656 H(13) C(26) 3.118 ? . 3_656 H(13) C(30) 3.146 ? . 3_656 H(13) C(31) 2.045 ? . . H(13) H(1) 2.967 ? . 3_656 H(13) H(5) 3.502 ? . 3_656 H(13) H(12) 1.608 ? . . H(13) H(16) 2.798 ? . . H(13) H(17) 2.204 ? . . H(13) H(18) 2.514 ? . . H(14) O(2) 3.503 ? . . H(14) O(3) 2.548 ? . 2_566 H(14) O(4) 2.439 ? . . H(14) O(13) 2.984 ? . . H(14) N(8) 2.642 ? . . H(14) C(10) 3.042 ? . 1_655 H(14) C(11) 2.655 ? . . H(14) C(12) 3.417 ? . . H(14) C(14) 2.088 ? . . H(14) C(18) 2.648 ? . . H(14) C(22) 2.076 ? . . H(14) C(27) 3.239 ? . . H(14) C(27) 3.240 ? . 1_655 H(14) H(6) 2.490 ? . 1_655 H(14) H(8) 2.496 ? . . H(14) H(9) 3.484 ? . . H(14) H(9) 2.853 ? . 1_655 H(14) H(15) 1.599 ? . . H(14) H(15) 3.481 ? . 2_566 H(14) H(21) 3.538 ? . . H(15) O(3) 2.587 ? . . H(15) O(3) 2.915 ? . 2_566 H(15) O(4) 2.701 ? . . H(15) O(4) 2.595 ? . 2_466 H(15) N(8) 2.667 ? . . H(15) C(6) 2.981 ? . . H(15) C(11) 3.359 ? . . H(15) C(12) 2.773 ? . . H(15) C(14) 2.089 ? . . H(15) C(18) 3.293 ? . . H(15) C(22) 2.076 ? . . H(15) C(27) 2.596 ? . . H(15) H(8) 3.559 ? . . H(15) H(9) 2.403 ? . . H(15) H(9) 2.765 ? . 2_566 H(15) H(14) 1.599 ? . . H(15) H(14) 3.481 ? . 2_466 H(15) H(21) 2.790 ? . . H(16) O(2) 2.782 ? . . H(16) O(5) 2.821 ? . 3_556 H(16) C(21) 2.027 ? . . H(16) C(28) 3.230 ? . 1_565 H(16) C(30) 2.990 ? . 1_565 H(16) H(3) 2.811 ? . 1_565 H(16) H(5) 2.302 ? . 1_565 H(16) H(10) 3.448 ? . 3_656 H(16) H(12) 2.203 ? . . H(16) H(13) 2.798 ? . . H(16) H(17) 1.600 ? . . H(16) H(18) 1.600 ? . . H(17) O(1) 2.594 ? . 3_656 H(17) O(2) 3.163 ? . . H(17) O(5) 3.222 ? . 3_556 H(17) O(5) 3.209 ? . 3_656 H(17) N(1) 3.448 ? . 3_656 H(17) C(17) 3.067 ? . 3_656 H(17) C(20) 3.468 ? . 3_656 H(17) C(21) 2.027 ? . . H(17) C(26) 3.488 ? . 3_656 H(17) C(29) 3.336 ? . 3_656 H(17) H(3) 3.550 ? . 1_565 H(17) H(4) 3.478 ? . 3_656 H(17) H(5) 3.224 ? . 1_565 H(17) H(10) 2.963 ? . 3_656 H(17) H(12) 2.515 ? . . H(17) H(13) 2.204 ? . . H(17) H(16) 1.600 ? . . H(17) H(18) 1.600 ? . . H(17) H(20) 3.001 ? . 3_556 H(18) O(2) 2.351 ? . . H(18) O(5) 2.964 ? . 3_556 H(18) C(20) 3.584 ? . . H(18) C(21) 2.027 ? . . H(18) H(1) 2.839 ? . 3_556 H(18) H(10) 3.515 ? . . H(18) H(11) 2.868 ? . . H(18) H(12) 2.797 ? . . H(18) H(13) 2.514 ? . . H(18) H(16) 1.600 ? . . H(18) H(17) 1.600 ? . . H(18) H(20) 3.026 ? . 3_556 H(19) O(1) 3.327 ? . 1_455 H(19) O(3) 2.591 ? . . H(19) O(4) 3.164 ? . 1_455 H(19) N(1) 2.021 ? . . H(19) C(6) 2.596 ? . . H(19) C(17) 3.267 ? . . H(19) C(24) 3.119 ? . . H(19) C(26) 2.071 ? . . H(19) C(29) 2.800 ? . . H(19) H(1) 3.293 ? . . H(19) H(2) 3.276 ? . 1_455 H(19) H(4) 3.536 ? . 1_455 H(19) H(4) 2.781 ? . . H(19) H(6) 3.351 ? . 2_566 H(19) H(20) 1.600 ? . . H(20) O(1) 2.661 ? . 1_455 H(20) O(4) 3.540 ? . 1_455 H(20) O(5) 2.662 ? . . H(20) N(1) 2.021 ? . . H(20) N(8) 3.463 ? . 1_455 H(20) C(6) 3.224 ? . . H(20) C(17) 2.653 ? . . H(20) C(24) 2.547 ? . . H(20) C(25) 3.289 ? . 1_455 H(20) C(26) 2.071 ? . . H(20) C(29) 3.451 ? . 1_455 H(20) C(29) 3.325 ? . . H(20) C(31) 3.434 ? . 3_546 H(20) H(1) 2.318 ? . . H(20) H(2) 2.894 ? . 1_455 H(20) H(4) 3.174 ? . 1_455 H(20) H(17) 3.001 ? . 3_546 H(20) H(18) 3.026 ? . 3_546 H(20) H(19) 1.600 ? . . H(21) O(2) 2.816 ? . . H(21) O(3) 2.801 ? . . H(21) O(4) 2.900 ? . 1_455 H(21) O(13) 2.700 ? . 1_455 H(21) N(1) 2.878 ? . . H(21) N(8) 3.436 ? . 1_455 H(21) N(8) 3.299 ? . . H(21) C(6) 2.040 ? . . H(21) C(11) 2.973 ? . . H(21) C(14) 2.061 ? . . H(21) C(17) 2.930 ? . . H(21) C(19) 2.599 ? . . H(21) C(20) 2.060 ? . . H(21) C(22) 2.651 ? . . H(21) C(27) 2.694 ? . . H(21) H(9) 2.559 ? . . H(21) H(10) 2.791 ? . . H(21) H(11) 2.190 ? . . H(21) H(14) 3.538 ? . . H(21) H(15) 2.790 ? . . #============================================================================== # 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 #==============================================================================