data_General _audit_creation_date 2011-07-07 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES Dr. Saleh Al-Mousawi ; FIRST AUTHORS ADDRESS Kuwait University _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. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, D. Siliqi, R. Spagna (2007) SIR2008 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1995). ABSCOR. 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_User-defined #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C21 H19 N3 O3' _chemical_formula_moiety 'C21 H19 N3 O3' _chemical_formula_weight 361.40 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '1/2-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '1/2+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 14.5875(16) _cell_length_b 12.5065(12) _cell_length_c 21.222(3) _cell_angle_alpha 90.0000 _cell_angle_beta 103.636(8) _cell_angle_gamma 90.0000 _cell_volume 3762.5(7) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10918 _cell_measurement_theta_min 3.08 _cell_measurement_theta_max 25.36 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description Block _exptl_crystal_colour Orange _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.276 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520.00 _exptl_absorpt_coefficient_mu 0.087 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.421 _exptl_absorpt_correction_T_max 0.983 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 27134 _diffrn_reflns_av_R_equivalents 0.1668 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measured_fraction_theta_full 0.966 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _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 6661 _reflns_number_gt 2374 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0908 _refine_ls_wR_factor_ref 0.3174 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6661 _refine_ls_number_parameters 487 _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1482P)^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 0.000 _refine_diff_density_max 0.370 _refine_diff_density_min -0.290 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 0.6296(4) 1.0171(4) 0.9341(3) 0.1130(17) Uani 1.0 4 d . . . O2 O 0.6163(4) 1.1855(3) 0.8548(2) 0.0951(16) Uani 1.0 4 d . . . O3 O 0.6070(4) 1.1538(3) 0.7503(2) 0.0906(14) Uani 1.0 4 d . . . O4 O 0.3533(4) 1.2432(4) 0.9742(3) 0.1116(17) Uani 1.0 4 d . . . O5 O 0.3649(4) 1.4143(3) 0.8996(2) 0.0967(16) Uani 1.0 4 d . . . O6 O 0.3804(4) 1.3849(3) 0.79878(19) 0.0835(13) Uani 1.0 4 d . . . N1 N 0.6354(4) 0.8504(3) 0.8901(2) 0.0663(13) Uani 1.0 4 d . . . N2 N 0.6239(4) 0.7543(4) 0.7249(3) 0.0703(14) Uani 1.0 4 d . . . N3 N 0.6341(4) 0.7954(4) 0.6737(3) 0.0754(15) Uani 1.0 4 d . . . N4 N 0.3630(4) 1.0776(3) 0.92859(19) 0.0618(13) Uani 1.0 4 d . . . N5 N 0.3826(4) 0.9861(4) 0.7679(3) 0.0694(14) Uani 1.0 4 d . . . N6 N 0.3834(4) 1.0310(4) 0.7159(3) 0.0776(15) Uani 1.0 4 d . . . C1 C 0.6398(5) 0.6707(4) 0.8544(3) 0.0647(17) Uani 1.0 4 d . . . C2 C 0.7006(5) 0.6021(5) 0.8324(3) 0.0779(19) Uani 1.0 4 d . . . C3 C 0.7063(6) 0.4952(5) 0.8508(4) 0.091(3) Uani 1.0 4 d . . . C4 C 0.6530(6) 0.4576(6) 0.8915(4) 0.096(3) Uani 1.0 4 d . . . C5 C 0.5933(6) 0.5229(5) 0.9133(3) 0.087(2) Uani 1.0 4 d . . . C6 C 0.5859(5) 0.6300(5) 0.8947(3) 0.0747(18) Uani 1.0 4 d . . . C7 C 0.6335(4) 0.7870(4) 0.8387(3) 0.0656(16) Uani 1.0 4 d . . . C8 C 0.6297(5) 0.9573(4) 0.8805(3) 0.0683(17) Uani 1.0 4 d . . . C9 C 0.6237(4) 1.0048(4) 0.8196(3) 0.0634(16) Uani 1.0 4 d . . . C10 C 0.6232(4) 0.9386(4) 0.7680(3) 0.0656(16) Uani 1.0 4 d . . . C11 C 0.6280(5) 0.8276(4) 0.7761(3) 0.0666(17) Uani 1.0 4 d . . . C12 C 0.6310(5) 0.7233(5) 0.6212(3) 0.0709(17) Uani 1.0 4 d . . . C13 C 0.6414(6) 0.7684(5) 0.5641(3) 0.091(3) Uani 1.0 4 d . . . C14 C 0.6436(5) 0.7060(6) 0.5110(3) 0.091(2) Uani 1.0 4 d . . . C15 C 0.6353(5) 0.5971(5) 0.5132(3) 0.0781(19) Uani 1.0 4 d . . . C16 C 0.6249(5) 0.5526(5) 0.5714(4) 0.094(3) Uani 1.0 4 d . . . C17 C 0.6228(5) 0.6139(5) 0.6243(3) 0.086(2) Uani 1.0 4 d . . . C18 C 0.6365(6) 0.5296(6) 0.4557(3) 0.112(3) Uani 1.0 4 d . . . C19 C 0.6163(5) 1.1233(5) 0.8118(3) 0.0756(18) Uani 1.0 4 d . . . C20 C 0.5963(7) 1.2678(5) 0.7393(4) 0.109(3) Uani 1.0 4 d . . . C21 C 0.5692(8) 1.2862(6) 0.6721(4) 0.176(5) Uani 1.0 4 d . . . C22 C 0.3628(5) 0.8983(4) 0.8911(3) 0.0635(16) Uani 1.0 4 d . . . C23 C 0.3007(5) 0.8322(4) 0.8492(3) 0.0779(19) Uani 1.0 4 d . . . C24 C 0.2884(5) 0.7274(5) 0.8658(3) 0.090(3) Uani 1.0 4 d . . . C25 C 0.3377(6) 0.6862(5) 0.9245(4) 0.086(2) Uani 1.0 4 d . . . C26 C 0.4009(5) 0.7506(5) 0.9655(3) 0.080(2) Uani 1.0 4 d . . . C27 C 0.4130(5) 0.8557(4) 0.9491(3) 0.0718(17) Uani 1.0 4 d . . . C28 C 0.3683(4) 1.0150(4) 0.8782(3) 0.0613(16) Uani 1.0 4 d . . . C29 C 0.3624(5) 1.1844(4) 0.9213(3) 0.0654(17) Uani 1.0 4 d . . . C30 C 0.3688(5) 1.2341(4) 0.8626(3) 0.0630(16) Uani 1.0 4 d . . . C31 C 0.3760(4) 1.1692(4) 0.8126(3) 0.0673(16) Uani 1.0 4 d . . . C32 C 0.3755(5) 1.0580(4) 0.8184(3) 0.0646(16) Uani 1.0 4 d . . . C33 C 0.3878(5) 0.9621(5) 0.6639(3) 0.0740(18) Uani 1.0 4 d . . . C34 C 0.3912(7) 1.0107(6) 0.6063(3) 0.111(3) Uani 1.0 4 d . . . C35 C 0.3884(6) 0.9516(6) 0.5514(4) 0.115(3) Uani 1.0 4 d . . . C36 C 0.3854(6) 0.8408(6) 0.5529(3) 0.092(3) Uani 1.0 4 d . . . C37 C 0.3837(5) 0.7931(5) 0.6109(3) 0.094(3) Uani 1.0 4 d . . . C38 C 0.3857(5) 0.8521(5) 0.6658(3) 0.082(2) Uani 1.0 4 d . . . C39 C 0.3832(7) 0.7780(6) 0.4920(4) 0.126(3) Uani 1.0 4 d . . . C40 C 0.3703(5) 1.3525(5) 0.8567(3) 0.0757(18) Uani 1.0 4 d . . . C41 C 0.3783(6) 1.5008(4) 0.7886(3) 0.085(2) Uani 1.0 4 d . . . C42 C 0.4241(7) 1.5229(5) 0.7345(4) 0.129(4) Uani 1.0 4 d . . . H1 H 0.6337 0.9776 0.9655 0.1356 Uiso 1.0 4 calc R . . H2 H 0.7373 0.6277 0.8053 0.0935 Uiso 1.0 4 calc R . . H3 H 0.7461 0.4491 0.8355 0.1096 Uiso 1.0 4 calc R . . H4 H 0.3501 1.2026 1.0040 0.1339 Uiso 1.0 4 calc R . . H4A H 0.6582 0.3862 0.9043 0.1148 Uiso 1.0 4 calc R . . H5 H 0.5572 0.4965 0.9406 0.1041 Uiso 1.0 4 calc R . . H6 H 0.5445 0.6747 0.9094 0.0897 Uiso 1.0 4 calc R . . H10 H 0.6196 0.9679 0.7272 0.0788 Uiso 1.0 4 calc R . . H13 H 0.6471 0.8422 0.5614 0.1089 Uiso 1.0 4 calc R . . H14 H 0.6508 0.7384 0.4730 0.1092 Uiso 1.0 4 calc R . . H16 H 0.6191 0.4788 0.5743 0.1123 Uiso 1.0 4 calc R . . H17 H 0.6159 0.5817 0.6624 0.1028 Uiso 1.0 4 calc R . . H18A H 0.6957 0.5384 0.4439 0.1349 Uiso 1.0 4 calc R . . H18B H 0.5860 0.5508 0.4201 0.1349 Uiso 1.0 4 calc R . . H18C H 0.6286 0.4559 0.4660 0.1349 Uiso 1.0 4 calc R . . H20A H 0.5487 1.2956 0.7601 0.1311 Uiso 1.0 4 calc R . . H20B H 0.6554 1.3039 0.7577 0.1311 Uiso 1.0 4 calc R . . H21A H 0.5105 1.2506 0.6543 0.2110 Uiso 1.0 4 calc R . . H21B H 0.6168 1.2591 0.6519 0.2110 Uiso 1.0 4 calc R . . H21C H 0.5617 1.3617 0.6641 0.2110 Uiso 1.0 4 calc R . . H23 H 0.2669 0.8586 0.8096 0.0935 Uiso 1.0 4 calc R . . H24 H 0.2464 0.6840 0.8372 0.1077 Uiso 1.0 4 calc R . . H25 H 0.3282 0.6160 0.9360 0.1028 Uiso 1.0 4 calc R . . H26 H 0.4358 0.7234 1.0046 0.0963 Uiso 1.0 4 calc R . . H27 H 0.4558 0.8986 0.9776 0.0862 Uiso 1.0 4 calc R . . H31 H 0.3814 1.1995 0.7736 0.0807 Uiso 1.0 4 calc R . . H34 H 0.3954 1.0848 0.6046 0.1327 Uiso 1.0 4 calc R . . H35 H 0.3886 0.9863 0.5126 0.1376 Uiso 1.0 4 calc R . . H37 H 0.3811 0.7189 0.6131 0.1128 Uiso 1.0 4 calc R . . H38 H 0.3856 0.8175 0.7046 0.0984 Uiso 1.0 4 calc R . . H39A H 0.4345 0.7279 0.4998 0.1509 Uiso 1.0 4 calc R . . H39B H 0.3892 0.8259 0.4578 0.1509 Uiso 1.0 4 calc R . . H39C H 0.3245 0.7400 0.4794 0.1509 Uiso 1.0 4 calc R . . H41A H 0.4119 1.5369 0.8277 0.1017 Uiso 1.0 4 calc R . . H41B H 0.3136 1.5262 0.7778 0.1017 Uiso 1.0 4 calc R . . H42A H 0.4305 1.5987 0.7300 0.1549 Uiso 1.0 4 calc R . . H42B H 0.3861 1.4940 0.6950 0.1549 Uiso 1.0 4 calc R . . H42C H 0.4854 1.4901 0.7436 0.1549 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.165(6) 0.094(4) 0.084(4) 0.001(3) 0.036(4) -0.017(3) O2 0.163(5) 0.055(3) 0.072(3) 0.003(3) 0.037(3) -0.012(2) O3 0.146(5) 0.060(3) 0.072(3) 0.012(3) 0.038(3) 0.003(2) O4 0.159(5) 0.098(4) 0.080(4) 0.005(3) 0.030(3) -0.013(3) O5 0.164(5) 0.061(3) 0.072(3) -0.006(3) 0.042(3) -0.013(3) O6 0.135(4) 0.054(3) 0.062(3) -0.005(3) 0.023(3) -0.0010(19) N1 0.094(4) 0.054(3) 0.052(3) 0.000(3) 0.019(3) -0.006(3) N2 0.099(5) 0.061(3) 0.053(3) 0.003(3) 0.023(3) -0.003(3) N3 0.111(5) 0.068(3) 0.049(3) -0.009(3) 0.022(3) -0.004(3) N4 0.091(4) 0.051(3) 0.043(3) -0.002(3) 0.014(3) -0.005(2) N5 0.099(5) 0.061(3) 0.048(3) -0.002(3) 0.018(3) -0.006(3) N6 0.119(5) 0.064(3) 0.053(3) 0.014(3) 0.028(3) -0.003(3) C1 0.097(5) 0.051(4) 0.046(4) -0.003(3) 0.017(4) -0.009(3) C2 0.114(6) 0.062(4) 0.063(4) 0.004(4) 0.033(4) 0.004(3) C3 0.128(7) 0.071(5) 0.082(5) 0.019(4) 0.039(5) 0.001(4) C4 0.145(8) 0.072(5) 0.075(5) 0.003(5) 0.036(5) 0.002(4) C5 0.129(7) 0.067(4) 0.072(5) -0.015(4) 0.040(4) 0.000(4) C6 0.109(6) 0.064(4) 0.058(4) -0.007(4) 0.033(4) -0.012(3) C7 0.082(5) 0.061(4) 0.058(4) 0.004(3) 0.024(3) -0.007(3) C8 0.101(6) 0.054(4) 0.052(4) 0.001(3) 0.022(3) -0.010(3) C9 0.080(5) 0.053(3) 0.056(4) 0.001(3) 0.014(3) -0.001(3) C10 0.083(5) 0.058(4) 0.056(4) -0.000(3) 0.018(3) 0.003(3) C11 0.096(5) 0.059(4) 0.047(4) 0.006(3) 0.021(3) -0.005(3) C12 0.098(6) 0.069(4) 0.047(4) -0.004(4) 0.019(4) -0.010(3) C13 0.144(7) 0.068(4) 0.059(4) -0.013(4) 0.022(4) 0.005(4) C14 0.126(7) 0.098(5) 0.052(4) -0.010(4) 0.028(4) -0.006(4) C15 0.091(6) 0.089(5) 0.056(4) -0.006(4) 0.022(4) -0.021(4) C16 0.152(8) 0.061(4) 0.079(5) -0.006(4) 0.049(5) -0.015(4) C17 0.134(7) 0.063(4) 0.067(5) -0.010(4) 0.038(4) -0.007(3) C18 0.138(8) 0.132(6) 0.071(5) -0.002(5) 0.032(5) -0.035(5) C19 0.103(6) 0.063(4) 0.065(4) 0.003(4) 0.030(4) 0.001(4) C20 0.183(9) 0.061(4) 0.086(6) 0.018(5) 0.039(5) 0.012(4) C21 0.351(16) 0.082(5) 0.085(6) 0.057(7) 0.033(8) 0.017(5) C22 0.090(5) 0.051(3) 0.050(4) -0.003(3) 0.018(3) -0.003(3) C23 0.118(6) 0.059(4) 0.056(4) -0.002(4) 0.018(4) -0.002(3) C24 0.132(7) 0.067(4) 0.073(5) -0.010(4) 0.030(5) -0.015(4) C25 0.131(7) 0.060(4) 0.075(5) -0.002(4) 0.042(5) 0.004(4) C26 0.116(6) 0.058(4) 0.068(4) 0.006(4) 0.023(4) 0.007(3) C27 0.095(5) 0.064(4) 0.058(4) 0.007(3) 0.021(4) -0.004(3) C28 0.080(5) 0.051(3) 0.049(4) 0.001(3) 0.007(3) -0.003(3) C29 0.092(5) 0.059(4) 0.045(4) 0.004(3) 0.016(3) -0.009(3) C30 0.090(5) 0.049(3) 0.049(4) 0.001(3) 0.015(3) -0.004(3) C31 0.091(5) 0.063(4) 0.049(4) 0.001(3) 0.019(3) 0.004(3) C32 0.089(5) 0.056(4) 0.051(4) 0.000(3) 0.021(3) -0.007(3) C33 0.109(6) 0.060(4) 0.055(4) 0.013(4) 0.021(4) -0.002(3) C34 0.206(9) 0.074(4) 0.064(5) 0.011(5) 0.058(5) 0.006(4) C35 0.182(9) 0.108(6) 0.065(5) 0.025(6) 0.052(5) 0.010(4) C36 0.124(7) 0.098(5) 0.053(4) 0.018(5) 0.021(4) -0.015(4) C37 0.135(7) 0.076(4) 0.067(5) 0.009(4) 0.015(5) -0.017(4) C38 0.119(6) 0.073(4) 0.054(4) 0.011(4) 0.020(4) -0.006(3) C39 0.160(9) 0.149(7) 0.068(5) 0.010(6) 0.025(5) -0.043(5) C40 0.099(6) 0.067(4) 0.060(4) -0.004(4) 0.017(4) 0.001(4) C41 0.133(7) 0.047(4) 0.070(4) -0.000(4) 0.014(4) 0.003(3) C42 0.230(11) 0.070(5) 0.103(6) -0.016(5) 0.071(7) 0.012(4) #============================================================================== _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 'Il Milione (Burla, et al., 2007)' _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 C8 1.361(8) yes . . O2 C19 1.201(8) yes . . O3 C19 1.335(8) yes . . O3 C20 1.447(7) yes . . O4 C29 1.373(8) yes . . O5 C40 1.210(8) yes . . O6 C40 1.336(8) yes . . O6 C41 1.464(6) yes . . N1 C7 1.343(7) yes . . N1 C8 1.352(7) yes . . N2 N3 1.244(7) yes . . N2 C11 1.411(7) yes . . N3 C12 1.426(8) yes . . N4 C28 1.342(7) yes . . N4 C29 1.345(7) yes . . N5 N6 1.242(7) yes . . N5 C32 1.422(7) yes . . N6 C33 1.413(8) yes . . C1 C2 1.393(9) yes . . C1 C6 1.387(10) yes . . C1 C7 1.489(7) yes . . C2 C3 1.390(8) yes . . C3 C4 1.375(12) yes . . C4 C5 1.354(11) yes . . C5 C6 1.393(9) yes . . C7 C11 1.408(8) yes . . C8 C9 1.406(8) yes . . C9 C10 1.372(8) yes . . C9 C19 1.491(8) yes . . C10 C11 1.399(7) yes . . C12 C13 1.376(9) yes . . C12 C17 1.377(8) yes . . C13 C14 1.378(10) yes . . C14 C15 1.370(10) yes . . C15 C16 1.395(10) yes . . C15 C18 1.488(10) yes . . C16 C17 1.365(9) yes . . C20 C21 1.408(11) yes . . C22 C23 1.383(8) yes . . C22 C27 1.382(7) yes . . C22 C28 1.492(7) yes . . C23 C24 1.379(8) yes . . C24 C25 1.383(9) yes . . C25 C26 1.369(9) yes . . C26 C27 1.382(8) yes . . C28 C32 1.404(8) yes . . C29 C30 1.415(8) yes . . C30 C31 1.360(8) yes . . C30 C40 1.487(8) yes . . C31 C32 1.396(7) yes . . C33 C34 1.375(9) yes . . C33 C38 1.377(8) yes . . C34 C35 1.373(10) yes . . C35 C36 1.386(11) yes . . C36 C37 1.373(10) yes . . C36 C39 1.508(10) yes . . C37 C38 1.373(9) yes . . C41 C42 1.483(12) yes . . O1 H1 0.820 no . . O4 H4 0.820 no . . C2 H2 0.930 no . . C3 H3 0.930 no . . C4 H4A 0.930 no . . C5 H5 0.930 no . . C6 H6 0.930 no . . C10 H10 0.930 no . . C13 H13 0.930 no . . C14 H14 0.930 no . . C16 H16 0.930 no . . C17 H17 0.930 no . . C18 H18A 0.960 no . . C18 H18B 0.960 no . . C18 H18C 0.960 no . . C20 H20A 0.970 no . . C20 H20B 0.970 no . . C21 H21A 0.960 no . . C21 H21B 0.960 no . . C21 H21C 0.960 no . . C23 H23 0.930 no . . C24 H24 0.930 no . . C25 H25 0.930 no . . C26 H26 0.930 no . . C27 H27 0.930 no . . C31 H31 0.930 no . . C34 H34 0.930 no . . C35 H35 0.930 no . . C37 H37 0.930 no . . C38 H38 0.930 no . . C39 H39A 0.960 no . . C39 H39B 0.960 no . . C39 H39C 0.960 no . . C41 H41A 0.970 no . . C41 H41B 0.970 no . . C42 H42A 0.960 no . . C42 H42B 0.960 no . . C42 H42C 0.960 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 C19 O3 C20 114.9(5) yes . . . C40 O6 C41 115.6(5) yes . . . C7 N1 C8 118.3(5) yes . . . N3 N2 C11 114.3(5) yes . . . N2 N3 C12 115.7(5) yes . . . C28 N4 C29 119.2(5) yes . . . N6 N5 C32 113.7(5) yes . . . N5 N6 C33 115.5(5) yes . . . C2 C1 C6 118.6(5) yes . . . C2 C1 C7 122.5(6) yes . . . C6 C1 C7 118.9(6) yes . . . C1 C2 C3 119.9(7) yes . . . C2 C3 C4 120.1(7) yes . . . C3 C4 C5 120.9(7) yes . . . C4 C5 C6 119.7(7) yes . . . C1 C6 C5 120.8(6) yes . . . N1 C7 C1 114.0(5) yes . . . N1 C7 C11 122.6(5) yes . . . C1 C7 C11 123.4(5) yes . . . O1 C8 N1 115.5(5) yes . . . O1 C8 C9 121.6(5) yes . . . N1 C8 C9 122.9(5) yes . . . C8 C9 C10 117.8(5) yes . . . C8 C9 C19 120.6(5) yes . . . C10 C9 C19 121.6(5) yes . . . C9 C10 C11 120.7(5) yes . . . N2 C11 C7 118.3(5) yes . . . N2 C11 C10 124.0(5) yes . . . C7 C11 C10 117.6(5) yes . . . N3 C12 C13 116.0(5) yes . . . N3 C12 C17 125.4(6) yes . . . C13 C12 C17 118.6(6) yes . . . C12 C13 C14 121.1(6) yes . . . C13 C14 C15 121.0(7) yes . . . C14 C15 C16 117.2(6) yes . . . C14 C15 C18 121.2(6) yes . . . C16 C15 C18 121.7(6) yes . . . C15 C16 C17 122.1(6) yes . . . C12 C17 C16 120.0(6) yes . . . O2 C19 O3 122.6(6) yes . . . O2 C19 C9 124.9(6) yes . . . O3 C19 C9 112.4(5) yes . . . O3 C20 C21 108.5(6) yes . . . C23 C22 C27 118.1(5) yes . . . C23 C22 C28 121.5(5) yes . . . C27 C22 C28 120.0(5) yes . . . C22 C23 C24 120.6(5) yes . . . C23 C24 C25 120.8(6) yes . . . C24 C25 C26 118.8(6) yes . . . C25 C26 C27 120.4(6) yes . . . C22 C27 C26 121.2(5) yes . . . N4 C28 C22 114.1(5) yes . . . N4 C28 C32 121.9(5) yes . . . C22 C28 C32 124.0(5) yes . . . O4 C29 N4 115.9(5) yes . . . O4 C29 C30 121.5(5) yes . . . N4 C29 C30 122.6(5) yes . . . C29 C30 C31 117.2(5) yes . . . C29 C30 C40 121.1(5) yes . . . C31 C30 C40 121.6(6) yes . . . C30 C31 C32 121.5(5) yes . . . N5 C32 C28 118.3(5) yes . . . N5 C32 C31 124.1(5) yes . . . C28 C32 C31 117.7(5) yes . . . N6 C33 C34 116.2(5) yes . . . N6 C33 C38 125.5(6) yes . . . C34 C33 C38 118.2(6) yes . . . C33 C34 C35 121.1(7) yes . . . C34 C35 C36 120.8(7) yes . . . C35 C36 C37 117.6(7) yes . . . C35 C36 C39 119.7(7) yes . . . C37 C36 C39 122.7(7) yes . . . C36 C37 C38 121.7(6) yes . . . C33 C38 C37 120.5(6) yes . . . O5 C40 O6 122.7(6) yes . . . O5 C40 C30 124.6(6) yes . . . O6 C40 C30 112.7(5) yes . . . O6 C41 C42 107.5(5) yes . . . C8 O1 H1 109.468 no . . . C29 O4 H4 109.464 no . . . C1 C2 H2 120.021 no . . . C3 C2 H2 120.032 no . . . C2 C3 H3 119.953 no . . . C4 C3 H3 119.955 no . . . C3 C4 H4A 119.563 no . . . C5 C4 H4A 119.574 no . . . C4 C5 H5 120.138 no . . . C6 C5 H5 120.143 no . . . C1 C6 H6 119.609 no . . . C5 C6 H6 119.610 no . . . C9 C10 H10 119.627 no . . . C11 C10 H10 119.642 no . . . C12 C13 H13 119.448 no . . . C14 C13 H13 119.425 no . . . C13 C14 H14 119.492 no . . . C15 C14 H14 119.486 no . . . C15 C16 H16 118.938 no . . . C17 C16 H16 118.939 no . . . C12 C17 H17 120.001 no . . . C16 C17 H17 120.000 no . . . C15 C18 H18A 109.470 no . . . C15 C18 H18B 109.470 no . . . C15 C18 H18C 109.455 no . . . H18A C18 H18B 109.478 no . . . H18A C18 H18C 109.478 no . . . H18B C18 H18C 109.475 no . . . O3 C20 H20A 109.989 no . . . O3 C20 H20B 109.977 no . . . C21 C20 H20A 109.985 no . . . C21 C20 H20B 109.980 no . . . H20A C20 H20B 108.366 no . . . C20 C21 H21A 109.479 no . . . C20 C21 H21B 109.472 no . . . C20 C21 H21C 109.476 no . . . H21A C21 H21B 109.467 no . . . H21A C21 H21C 109.470 no . . . H21B C21 H21C 109.464 no . . . C22 C23 H23 119.716 no . . . C24 C23 H23 119.713 no . . . C23 C24 H24 119.582 no . . . C25 C24 H24 119.574 no . . . C24 C25 H25 120.596 no . . . C26 C25 H25 120.583 no . . . C25 C26 H26 119.796 no . . . C27 C26 H26 119.788 no . . . C22 C27 H27 119.393 no . . . C26 C27 H27 119.398 no . . . C30 C31 H31 119.250 no . . . C32 C31 H31 119.246 no . . . C33 C34 H34 119.450 no . . . C35 C34 H34 119.447 no . . . C34 C35 H35 119.593 no . . . C36 C35 H35 119.598 no . . . C36 C37 H37 119.154 no . . . C38 C37 H37 119.175 no . . . C33 C38 H38 119.738 no . . . C37 C38 H38 119.732 no . . . C36 C39 H39A 109.461 no . . . C36 C39 H39B 109.476 no . . . C36 C39 H39C 109.472 no . . . H39A C39 H39B 109.474 no . . . H39A C39 H39C 109.467 no . . . H39B C39 H39C 109.476 no . . . O6 C41 H41A 110.214 no . . . O6 C41 H41B 110.209 no . . . C42 C41 H41A 110.214 no . . . C42 C41 H41B 110.225 no . . . H41A C41 H41B 108.484 no . . . C41 C42 H42A 109.477 no . . . C41 C42 H42B 109.469 no . . . C41 C42 H42C 109.478 no . . . H42A C42 H42B 109.470 no . . . H42A C42 H42C 109.478 no . . . H42B C42 H42C 109.456 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 C19 O3 C20 C21 -168.7(6) no . . . . C20 O3 C19 O2 -0.3(10) no . . . . C20 O3 C19 C9 178.0(6) no . . . . C40 O6 C41 C42 159.7(5) no . . . . C41 O6 C40 O5 -4.0(9) no . . . . C41 O6 C40 C30 177.4(5) no . . . . C7 N1 C8 O1 178.5(5) no . . . . C7 N1 C8 C9 -1.2(9) no . . . . C8 N1 C7 C1 -179.7(5) no . . . . C8 N1 C7 C11 1.4(8) no . . . . N3 N2 C11 C7 -169.2(5) no . . . . N3 N2 C11 C10 13.5(8) no . . . . C11 N2 N3 C12 179.6(5) no . . . . N2 N3 C12 C13 179.5(5) no . . . . N2 N3 C12 C17 -3.7(9) no . . . . C28 N4 C29 O4 177.7(5) no . . . . C28 N4 C29 C30 -1.1(8) no . . . . C29 N4 C28 C22 -176.6(5) no . . . . C29 N4 C28 C32 1.5(8) no . . . . N6 N5 C32 C28 176.3(5) no . . . . N6 N5 C32 C31 -4.3(8) no . . . . C32 N5 N6 C33 -178.3(5) no . . . . N5 N6 C33 C34 -178.5(5) no . . . . N5 N6 C33 C38 4.0(9) no . . . . C2 C1 C6 C5 0.7(8) no . . . . C6 C1 C2 C3 0.1(8) no . . . . C2 C1 C7 N1 -133.0(6) no . . . . C2 C1 C7 C11 45.8(8) no . . . . C7 C1 C2 C3 177.3(5) no . . . . C6 C1 C7 N1 44.2(7) no . . . . C6 C1 C7 C11 -137.0(6) no . . . . C7 C1 C6 C5 -176.6(4) no . . . . C1 C2 C3 C4 -1.0(9) no . . . . C2 C3 C4 C5 1.3(10) no . . . . C3 C4 C5 C6 -0.5(10) no . . . . C4 C5 C6 C1 -0.5(9) no . . . . N1 C7 C11 N2 -178.3(5) no . . . . N1 C7 C11 C10 -0.8(9) no . . . . C1 C7 C11 N2 3.0(9) no . . . . C1 C7 C11 C10 -179.6(5) no . . . . O1 C8 C9 C10 -179.3(5) no . . . . O1 C8 C9 C19 -0.5(9) no . . . . N1 C8 C9 C10 0.4(9) no . . . . N1 C8 C9 C19 179.2(5) no . . . . C8 C9 C10 C11 0.3(8) no . . . . C8 C9 C19 O2 1.1(10) no . . . . C8 C9 C19 O3 -177.1(5) no . . . . C10 C9 C19 O2 179.9(6) no . . . . C10 C9 C19 O3 1.7(9) no . . . . C19 C9 C10 C11 -178.6(5) no . . . . C9 C10 C11 N2 177.2(5) no . . . . C9 C10 C11 C7 -0.1(9) no . . . . N3 C12 C13 C14 177.2(6) no . . . . N3 C12 C17 C16 -177.0(6) no . . . . C13 C12 C17 C16 -0.2(10) no . . . . C17 C12 C13 C14 0.1(10) no . . . . C12 C13 C14 C15 0.1(11) no . . . . C13 C14 C15 C16 -0.2(10) no . . . . C13 C14 C15 C18 179.3(6) no . . . . C14 C15 C16 C17 0.0(10) no . . . . C18 C15 C16 C17 -179.4(6) no . . . . C15 C16 C17 C12 0.1(10) no . . . . C23 C22 C27 C26 -0.9(10) no . . . . C27 C22 C23 C24 1.2(10) no . . . . C23 C22 C28 N4 129.4(6) no . . . . C23 C22 C28 C32 -48.7(9) no . . . . C28 C22 C23 C24 -172.0(6) no . . . . C27 C22 C28 N4 -43.7(8) no . . . . C27 C22 C28 C32 138.2(6) no . . . . C28 C22 C27 C26 172.4(6) no . . . . C22 C23 C24 C25 -0.0(11) no . . . . C23 C24 C25 C26 -1.4(11) no . . . . C24 C25 C26 C27 1.7(11) no . . . . C25 C26 C27 C22 -0.5(11) no . . . . N4 C28 C32 N5 178.9(5) no . . . . N4 C28 C32 C31 -0.6(8) no . . . . C22 C28 C32 N5 -3.2(9) no . . . . C22 C28 C32 C31 177.3(5) no . . . . O4 C29 C30 C31 -178.9(5) no . . . . O4 C29 C30 C40 2.7(9) no . . . . N4 C29 C30 C31 -0.1(9) no . . . . N4 C29 C30 C40 -178.5(5) no . . . . C29 C30 C31 C32 1.0(9) no . . . . C29 C30 C40 O5 -1.1(10) no . . . . C29 C30 C40 O6 177.5(5) no . . . . C31 C30 C40 O5 -179.4(6) no . . . . C31 C30 C40 O6 -0.9(8) no . . . . C40 C30 C31 C32 179.4(5) no . . . . C30 C31 C32 N5 179.9(5) no . . . . C30 C31 C32 C28 -0.7(9) no . . . . N6 C33 C34 C35 -175.1(6) no . . . . N6 C33 C38 C37 175.4(6) no . . . . C34 C33 C38 C37 -2.2(10) no . . . . C38 C33 C34 C35 2.7(11) no . . . . C33 C34 C35 C36 -2.2(13) no . . . . C34 C35 C36 C37 1.1(12) no . . . . C34 C35 C36 C39 -179.5(7) no . . . . C35 C36 C37 C38 -0.6(11) no . . . . C39 C36 C37 C38 -179.9(7) no . . . . C36 C37 C38 C33 1.2(11) 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 O2 2.674(6) no . . O1 C7 3.527(7) no . . O1 C19 2.881(8) no . . O2 C8 2.903(7) no . . O2 C20 2.610(9) no . . O3 C10 2.720(6) no . . O4 O5 2.690(6) no . . O4 C28 3.542(7) no . . O4 C40 2.904(8) no . . O5 C29 2.913(7) no . . O5 C41 2.642(8) no . . O6 C31 2.716(6) no . . N1 C2 3.550(7) no . . N1 C6 2.857(7) no . . N1 C10 2.782(7) no . . N2 C1 2.897(7) no . . N2 C2 2.978(7) no . . N2 C13 3.486(9) no . . N2 C17 2.762(8) no . . N3 C7 3.506(8) no . . N3 C10 2.718(8) no . . N4 C23 3.516(7) no . . N4 C27 2.876(7) no . . N4 C31 2.762(7) no . . N5 C22 2.912(8) no . . N5 C23 3.014(8) no . . N5 C34 3.474(9) no . . N5 C38 2.748(8) no . . N6 C28 3.509(8) no . . N6 C31 2.705(8) no . . C1 C4 2.774(8) no . . C2 C5 2.766(10) no . . C2 C11 3.147(8) no . . C3 C6 2.750(10) no . . C7 C9 2.753(7) no . . C8 C11 2.743(8) no . . C11 C12 3.545(8) no . . C12 C15 2.795(9) no . . C13 C16 2.717(9) no . . C14 C17 2.747(10) no . . C19 C21 3.529(10) no . . C22 C25 2.792(8) no . . C23 C26 2.750(8) no . . C23 C32 3.151(8) no . . C24 C27 2.736(8) no . . C28 C30 2.760(7) no . . C29 C32 2.738(8) no . . C32 C33 3.537(9) no . . C33 C36 2.794(9) no . . C34 C37 2.726(10) no . . C35 C38 2.737(10) no . . C40 C42 3.584(11) no . . O1 N4 3.123(7) no . 3_677 O1 C15 3.493(9) no . 2_656 O1 C27 3.129(8) no . 3_677 O2 C4 3.503(8) no . 1_565 O2 C31 3.413(8) no . . O3 N6 3.522(7) no . . O4 N1 3.078(7) no . 3_677 O4 C6 3.144(7) no . 3_677 O4 C26 3.513(9) no . 3_677 O4 C37 3.557(9) no . 2_556 O5 C5 3.546(9) no . 1_565 O5 C25 3.479(7) no . 1_565 N1 O4 3.078(7) no . 3_677 N3 C3 3.536(9) no . 2_656 N3 C37 3.582(9) no . . N4 O1 3.123(7) no . 3_677 N5 C9 3.437(8) no . . N5 C10 3.559(8) no . . N6 O3 3.522(7) no . . C3 N3 3.536(9) no . 2_646 C4 O2 3.503(8) no . 1_545 C5 O5 3.546(9) no . 1_545 C6 O4 3.144(7) no . 3_677 C9 N5 3.437(8) no . . C10 N5 3.559(8) no . . C15 O1 3.493(9) no . 2_646 C19 C31 3.557(10) no . . C25 O5 3.479(7) no . 1_545 C26 O4 3.513(9) no . 3_677 C27 O1 3.129(8) no . 3_677 C31 O2 3.413(8) no . . C31 C19 3.557(10) no . . C37 O4 3.557(9) no . 2_546 C37 N3 3.582(9) no . . O2 H1 3.4732 no . . O2 H20A 2.4438 no . . O2 H20B 2.7057 no . . O3 H10 2.3927 no . . O3 H21A 2.4987 no . . O3 H21B 2.5002 no . . O3 H21C 3.1580 no . . O5 H4 3.4899 no . . O5 H41A 2.3767 no . . O5 H41B 2.8803 no . . O6 H31 2.3803 no . . O6 H42A 3.2118 no . . O6 H42B 2.6089 no . . O6 H42C 2.5083 no . . N1 H1 2.2604 no . . N1 H6 2.6482 no . . N2 H2 2.6119 no . . N2 H10 2.6726 no . . N2 H17 2.5215 no . . N3 H2 3.5337 no . . N3 H10 2.4696 no . . N3 H13 2.5038 no . . N3 H17 2.6909 no . . N4 H4 2.2764 no . . N4 H27 2.6948 no . . N5 H23 2.6218 no . . N5 H31 2.6722 no . . N5 H38 2.5059 no . . N6 H31 2.4411 no . . N6 H34 2.5010 no . . N6 H38 2.6820 no . . C1 H3 3.2478 no . . C1 H5 3.2540 no . . C2 H4A 3.2324 no . . C2 H6 3.2311 no . . C2 H17 3.5348 no . . C3 H5 3.2121 no . . C4 H2 3.2330 no . . C4 H6 3.2107 no . . C5 H3 3.2079 no . . C6 H2 3.2327 no . . C6 H4A 3.2163 no . . C7 H1 3.5940 no . . C7 H2 2.6959 no . . C7 H6 2.6136 no . . C7 H10 3.2453 no . . C8 H10 3.2249 no . . C9 H1 3.0829 no . . C11 H2 2.9510 no . . C12 H14 3.2308 no . . C12 H16 3.2078 no . . C13 H17 3.2103 no . . C14 H16 3.1992 no . . C14 H18A 2.7399 no . . C14 H18B 2.7260 no . . C14 H18C 3.2634 no . . C15 H13 3.2232 no . . C15 H17 3.2498 no . . C16 H14 3.2062 no . . C16 H18A 3.1207 no . . C16 H18B 3.1268 no . . C16 H18C 2.5559 no . . C17 H13 3.2070 no . . C18 H14 2.6391 no . . C18 H16 2.6651 no . . C19 H10 2.6533 no . . C19 H20A 2.5124 no . . C19 H20B 2.6563 no . . C22 H24 3.2341 no . . C22 H26 3.2423 no . . C23 H25 3.2417 no . . C23 H27 3.2127 no . . C23 H38 3.5756 no . . C24 H26 3.2115 no . . C25 H23 3.2370 no . . C25 H27 3.2210 no . . C26 H24 3.2082 no . . C27 H23 3.2144 no . . C27 H25 3.2300 no . . C28 H23 2.6685 no . . C28 H27 2.6323 no . . C28 H31 3.2376 no . . C29 H31 3.2164 no . . C30 H4 3.1006 no . . C32 H23 2.9363 no . . C33 H35 3.2260 no . . C33 H37 3.2205 no . . C34 H38 3.2047 no . . C35 H37 3.2028 no . . C35 H39A 3.1345 no . . C35 H39B 2.5335 no . . C35 H39C 3.0878 no . . C36 H34 3.2332 no . . C36 H38 3.2303 no . . C37 H35 3.2034 no . . C37 H39A 2.7566 no . . C37 H39B 3.2937 no . . C37 H39C 2.7997 no . . C38 H34 3.2032 no . . C39 H35 2.6404 no . . C39 H37 2.6810 no . . C40 H31 2.6339 no . . C40 H41A 2.4984 no . . C40 H41B 2.7491 no . . H2 H3 2.3197 no . . H2 H17 3.1833 no . . H3 H4A 2.2979 no . . H4A H5 2.2798 no . . H5 H6 2.3199 no . . H13 H14 2.2923 no . . H14 H18A 2.6935 no . . H14 H18B 2.6755 no . . H14 H18C 3.5481 no . . H16 H17 2.2799 no . . H16 H18A 3.3038 no . . H16 H18B 3.3176 no . . H16 H18C 2.3529 no . . H20A H21A 2.2535 no . . H20A H21B 2.7461 no . . H20A H21C 2.2482 no . . H20B H21A 2.7461 no . . H20B H21B 2.2521 no . . H20B H21C 2.2493 no . . H23 H24 2.2993 no . . H23 H38 3.1690 no . . H24 H25 2.3154 no . . H25 H26 2.3045 no . . H26 H27 2.3010 no . . H34 H35 2.2894 no . . H35 H39A 3.3247 no . . H35 H39B 2.3191 no . . H35 H39C 3.2481 no . . H37 H38 2.2877 no . . H37 H39A 2.6980 no . . H37 H39B 3.5829 no . . H37 H39C 2.7732 no . . H41A H42A 2.2875 no . . H41A H42B 2.8032 no . . H41A H42C 2.3613 no . . H41B H42A 2.3598 no . . H41B H42B 2.2891 no . . H41B H42C 2.8035 no . . O1 H4 3.0305 no . 3_677 O1 H18A 3.1866 no . 2_656 O1 H27 3.2517 no . . O1 H27 2.6987 no . 3_677 O2 H4A 2.7342 no . 1_565 O2 H26 3.4408 no . 3_677 O2 H31 3.4582 no . . O3 H2 2.8138 no . 2_656 O3 H31 3.4890 no . . O4 H1 3.0303 no . 3_677 O4 H6 2.7654 no . 3_677 O4 H26 3.0325 no . 3_677 O4 H27 3.2559 no . 3_677 O4 H37 3.4956 no . 2_556 O4 H39C 2.9839 no . 2_556 O5 H5 2.9218 no . 1_565 O5 H5 3.4952 no . 3_677 O5 H25 2.7281 no . 1_565 O5 H26 3.5730 no . 3_677 O6 H20A 2.9828 no . . O6 H23 2.7724 no . 2_556 N1 H4 2.3060 no . 3_677 N1 H27 3.6000 no . . N1 H39C 3.1654 no . 4_565 N2 H3 3.5104 no . 2_656 N2 H20B 3.2128 no . 2_646 N2 H38 3.4916 no . . N2 H42A 3.4496 no . 1_545 N3 H3 2.6345 no . 2_656 N3 H20B 3.0734 no . 2_646 N4 H1 2.3410 no . 3_677 N4 H18A 2.9221 no . 4_465 N4 H27 2.9258 no . 3_677 N5 H24 3.5577 no . 2_556 N5 H41B 2.8420 no . 2_546 N6 H10 3.4867 no . . N6 H24 2.7397 no . 2_556 N6 H41B 2.9105 no . 2_546 C1 H4 3.3698 no . 3_677 C1 H39C 3.4898 no . 4_565 C2 H10 3.5864 no . 2_646 C2 H21B 3.2622 no . 2_646 C2 H39B 3.4666 no . 4_565 C2 H42C 3.5464 no . 1_545 C3 H10 3.3605 no . 2_646 C3 H13 3.1353 no . 2_646 C3 H20B 3.0798 no . 1_545 C3 H42C 3.4796 no . 1_545 C4 H13 3.1945 no . 2_646 C4 H20A 3.4923 no . 1_545 C4 H20B 3.4367 no . 1_545 C4 H41A 3.5982 no . 1_545 C4 H42C 3.5198 no . 1_545 C5 H25 3.5823 no . 3_667 C5 H41A 2.8400 no . 1_545 C5 H42C 3.5985 no . 1_545 C6 H4 2.9887 no . 3_677 C6 H41A 2.8497 no . 1_545 C7 H4 3.2933 no . 3_677 C7 H39C 3.5873 no . 4_565 C8 H4 3.1239 no . 3_677 C8 H16 3.5732 no . 2_656 C10 H3 3.2329 no . 2_656 C11 H20B 3.4121 no . 2_646 C11 H38 3.5071 no . . C12 H3 3.3546 no . 2_656 C12 H39A 3.3719 no . . C13 H3 3.2688 no . 2_656 C13 H4A 3.2007 no . 2_656 C13 H35 3.4528 no . 3_676 C13 H39A 3.0474 no . . C14 H34 3.5389 no . 3_676 C14 H39A 3.0154 no . . C15 H39A 3.3079 no . . C16 H18B 3.3807 no . 3_666 C16 H18C 3.5957 no . 3_666 C16 H21C 3.3571 no . 1_545 C16 H39A 3.5825 no . . C17 H21C 3.4371 no . 1_545 C18 H1 3.4365 no . 2_646 C18 H37 3.4174 no . 3_666 C18 H39A 3.5765 no . 3_666 C18 H42B 3.1505 no . 3_676 C19 H31 3.4647 no . . C20 H2 3.3077 no . 2_656 C20 H3 3.4606 no . 1_565 C20 H31 3.4877 no . . C20 H42C 3.2290 no . . C21 H2 3.3894 no . 2_656 C21 H16 3.3686 no . 1_565 C21 H18B 3.3192 no . 3_676 C21 H39B 3.2757 no . 3_676 C21 H42C 3.3429 no . . C22 H1 3.4071 no . 3_677 C22 H18A 3.0195 no . 4_465 C23 H18A 3.2337 no . 4_465 C23 H42B 3.3465 no . 2_546 C24 H14 3.3963 no . 4_465 C24 H31 3.3995 no . 2_546 C24 H34 3.3998 no . 2_546 C24 H41A 3.2044 no . 1_545 C24 H41B 3.2072 no . 1_545 C25 H6 3.1104 no . . C25 H14 3.2717 no . 4_465 C25 H34 3.5446 no . 2_546 C25 H41A 3.1513 no . 1_545 C26 H4 3.5845 no . 3_677 C26 H4A 3.5247 no . 3_667 C26 H6 2.8075 no . . C27 H1 3.5042 no . . C27 H1 2.9470 no . 3_677 C27 H4 3.4409 no . 3_677 C27 H6 3.2048 no . . C27 H18A 3.4138 no . 4_465 C28 H1 3.3262 no . 3_677 C28 H18A 3.2237 no . 4_465 C29 H1 3.1330 no . 3_677 C29 H26 3.2077 no . 3_677 C29 H27 3.1674 no . 3_677 C29 H37 3.4797 no . 2_556 C30 H26 3.5440 no . 3_677 C31 H20A 3.3784 no . . C31 H24 3.2633 no . 2_556 C31 H41B 3.4676 no . 2_546 C32 H41B 3.0463 no . 2_546 C33 H10 3.3314 no . . C33 H24 3.3925 no . 2_556 C33 H41B 3.5401 no . 2_546 C34 H14 3.5453 no . 3_676 C34 H21A 3.4977 no . . C34 H24 3.3608 no . 2_556 C34 H25 3.3806 no . 2_556 C35 H13 3.4726 no . 3_676 C37 H18C 3.5008 no . 3_666 C37 H42A 3.4571 no . 1_545 C38 H42A 3.4512 no . 1_545 C39 H4 3.5520 no . 2_546 C39 H16 3.5025 no . 3_666 C39 H18C 3.0744 no . 3_666 C39 H21B 3.0886 no . 3_676 C40 H5 3.3997 no . 1_565 C41 H23 3.1477 no . 2_556 C41 H24 3.3093 no . 1_565 C42 H17 3.5675 no . 1_565 C42 H18B 3.3779 no . 3_676 C42 H20A 3.3483 no . . C42 H21C 3.4267 no . . C42 H23 3.4108 no . 2_556 C42 H37 3.5056 no . 1_565 H1 O4 3.0303 no . 3_677 H1 N4 2.3410 no . 3_677 H1 C18 3.4365 no . 2_656 H1 C22 3.4071 no . 3_677 H1 C27 3.5042 no . . H1 C27 2.9470 no . 3_677 H1 C28 3.3262 no . 3_677 H1 C29 3.1330 no . 3_677 H1 H4 2.3419 no . 3_677 H1 H18A 2.8653 no . 2_656 H1 H18C 3.4396 no . 2_656 H1 H27 2.8441 no . . H1 H27 2.5125 no . 3_677 H2 O3 2.8138 no . 2_646 H2 C20 3.3077 no . 2_646 H2 C21 3.3894 no . 2_646 H2 H10 3.0837 no . 2_646 H2 H20B 3.1739 no . 2_646 H2 H21B 2.6712 no . 2_646 H2 H39B 3.5125 no . 4_565 H3 N2 3.5104 no . 2_646 H3 N3 2.6345 no . 2_646 H3 C10 3.2329 no . 2_646 H3 C12 3.3546 no . 2_646 H3 C13 3.2688 no . 2_646 H3 C20 3.4606 no . 1_545 H3 H10 2.6256 no . 2_646 H3 H13 2.7188 no . 2_646 H3 H20A 3.5161 no . 1_545 H3 H20B 2.5968 no . 1_545 H4 O1 3.0305 no . 3_677 H4 N1 2.3060 no . 3_677 H4 C1 3.3698 no . 3_677 H4 C6 2.9887 no . 3_677 H4 C7 3.2933 no . 3_677 H4 C8 3.1239 no . 3_677 H4 C26 3.5845 no . 3_677 H4 C27 3.4409 no . 3_677 H4 C39 3.5520 no . 2_556 H4 H1 2.3419 no . 3_677 H4 H6 2.6010 no . 3_677 H4 H26 3.3038 no . 3_677 H4 H27 3.0407 no . 3_677 H4 H39C 2.6937 no . 2_556 H4A O2 2.7342 no . 1_545 H4A C13 3.2007 no . 2_646 H4A C26 3.5247 no . 3_667 H4A H13 2.8155 no . 2_646 H4A H20A 3.3010 no . 1_545 H4A H20B 3.2692 no . 1_545 H4A H25 3.3482 no . 3_667 H4A H26 2.9561 no . 3_667 H5 O5 2.9218 no . 1_545 H5 O5 3.4952 no . 3_677 H5 C40 3.3997 no . 1_545 H5 H5 3.3358 no . 3_667 H5 H25 3.0931 no . 3_667 H5 H26 2.9777 no . 3_667 H5 H41A 2.8460 no . 1_545 H6 O4 2.7654 no . 3_677 H6 C25 3.1104 no . . H6 C26 2.8075 no . . H6 C27 3.2048 no . . H6 H4 2.6010 no . 3_677 H6 H25 3.4125 no . . H6 H26 2.9122 no . . H6 H27 3.5335 no . . H6 H41A 2.8525 no . 1_545 H10 N6 3.4867 no . . H10 C2 3.5864 no . 2_656 H10 C3 3.3605 no . 2_656 H10 C33 3.3314 no . . H10 H2 3.0837 no . 2_656 H10 H3 2.6256 no . 2_656 H13 C3 3.1353 no . 2_656 H13 C4 3.1945 no . 2_656 H13 C35 3.4726 no . 3_676 H13 H3 2.7188 no . 2_656 H13 H4A 2.8155 no . 2_656 H13 H34 3.5484 no . 3_676 H13 H35 2.6370 no . 3_676 H13 H39A 3.3850 no . . H14 C24 3.3963 no . 4_564 H14 C25 3.2717 no . 4_564 H14 C34 3.5453 no . 3_676 H14 H21A 3.1402 no . 3_676 H14 H25 3.4041 no . 4_564 H14 H34 2.7442 no . 3_676 H14 H35 3.5158 no . 3_676 H14 H39A 3.3385 no . . H16 C8 3.5732 no . 2_646 H16 C21 3.3686 no . 1_545 H16 C39 3.5025 no . 3_666 H16 H18B 3.0451 no . 3_666 H16 H21B 3.2084 no . 1_545 H16 H21C 2.6887 no . 1_545 H16 H39A 3.0311 no . 3_666 H16 H39C 3.1472 no . 3_666 H17 C42 3.5675 no . 1_545 H17 H18B 3.4725 no . 3_666 H17 H21C 2.8662 no . 1_545 H17 H42A 3.3530 no . 1_545 H17 H42C 3.0742 no . 1_545 H18A O1 3.1866 no . 2_646 H18A N4 2.9221 no . 4_564 H18A C22 3.0195 no . 4_564 H18A C23 3.2337 no . 4_564 H18A C27 3.4138 no . 4_564 H18A C28 3.2237 no . 4_564 H18A H1 2.8653 no . 2_646 H18A H23 3.5027 no . 4_564 H18A H37 3.5269 no . 3_666 H18A H42B 2.9364 no . 3_676 H18B C16 3.3807 no . 3_666 H18B C21 3.3192 no . 3_676 H18B C42 3.3779 no . 3_676 H18B H16 3.0451 no . 3_666 H18B H17 3.4725 no . 3_666 H18B H21A 3.0982 no . 3_676 H18B H21C 2.6865 no . 3_676 H18B H37 3.5025 no . 3_666 H18B H42B 2.6294 no . 3_676 H18B H42C 3.4217 no . 3_676 H18C C16 3.5957 no . 3_666 H18C C37 3.5008 no . 3_666 H18C C39 3.0744 no . 3_666 H18C H1 3.4396 no . 2_646 H18C H37 2.7392 no . 3_666 H18C H39A 2.6404 no . 3_666 H18C H39C 2.7272 no . 3_666 H18C H42B 3.4296 no . 3_676 H20A O6 2.9828 no . . H20A C4 3.4923 no . 1_565 H20A C31 3.3784 no . . H20A C42 3.3483 no . . H20A H3 3.5161 no . 1_565 H20A H4A 3.3010 no . 1_565 H20A H31 2.7958 no . . H20A H42B 3.4854 no . . H20A H42C 2.5968 no . . H20B N2 3.2128 no . 2_656 H20B N3 3.0734 no . 2_656 H20B C3 3.0798 no . 1_565 H20B C4 3.4367 no . 1_565 H20B C11 3.4121 no . 2_656 H20B H2 3.1739 no . 2_656 H20B H3 2.5968 no . 1_565 H20B H4A 3.2692 no . 1_565 H20B H42C 3.3648 no . . H21A C34 3.4977 no . . H21A H14 3.1402 no . 3_676 H21A H18B 3.0982 no . 3_676 H21A H31 3.5513 no . . H21A H34 2.7201 no . . H21A H39A 3.5572 no . 3_676 H21A H39B 3.2200 no . 3_676 H21B C2 3.2622 no . 2_656 H21B C39 3.0886 no . 3_676 H21B H2 2.6712 no . 2_656 H21B H16 3.2084 no . 1_565 H21B H39A 3.1341 no . 3_676 H21B H39B 2.5437 no . 3_676 H21B H39C 3.1026 no . 3_676 H21C C16 3.3571 no . 1_565 H21C C17 3.4371 no . 1_565 H21C C42 3.4267 no . . H21C H16 2.6887 no . 1_565 H21C H17 2.8662 no . 1_565 H21C H18B 2.6865 no . 3_676 H21C H42B 3.2438 no . . H21C H42C 2.7487 no . . H23 O6 2.7724 no . 2_546 H23 C41 3.1477 no . 2_546 H23 C42 3.4108 no . 2_546 H23 H18A 3.5027 no . 4_465 H23 H31 3.1551 no . 2_546 H23 H41B 2.8607 no . 2_546 H23 H42B 2.7860 no . 2_546 H24 N5 3.5577 no . 2_546 H24 N6 2.7396 no . 2_546 H24 C31 3.2633 no . 2_546 H24 C33 3.3925 no . 2_546 H24 C34 3.3608 no . 2_546 H24 C41 3.3093 no . 1_545 H24 H31 2.6408 no . 2_546 H24 H34 2.9236 no . 2_546 H24 H41A 3.0796 no . 1_545 H24 H41B 2.6512 no . 1_545 H25 O5 2.7281 no . 1_545 H25 C5 3.5823 no . 3_667 H25 C34 3.3806 no . 2_546 H25 H4A 3.3482 no . 3_667 H25 H5 3.0931 no . 3_667 H25 H6 3.4125 no . . H25 H14 3.4041 no . 4_465 H25 H34 3.1950 no . 2_546 H25 H41A 3.0122 no . 1_545 H25 H41B 3.4989 no . 1_545 H26 O2 3.4408 no . 3_677 H26 O4 3.0325 no . 3_677 H26 O5 3.5730 no . 3_677 H26 C29 3.2077 no . 3_677 H26 C30 3.5440 no . 3_677 H26 H4 3.3038 no . 3_677 H26 H4A 2.9561 no . 3_667 H26 H5 2.9777 no . 3_667 H26 H6 2.9122 no . . H27 O1 3.2517 no . . H27 O1 2.6987 no . 3_677 H27 O4 3.2559 no . 3_677 H27 N1 3.6000 no . . H27 N4 2.9258 no . 3_677 H27 C29 3.1674 no . 3_677 H27 H1 2.8441 no . . H27 H1 2.5125 no . 3_677 H27 H4 3.0407 no . 3_677 H27 H6 3.5335 no . . H27 H27 2.9025 no . 3_677 H31 O2 3.4582 no . . H31 O3 3.4890 no . . H31 C19 3.4647 no . . H31 C20 3.4877 no . . H31 C24 3.3995 no . 2_556 H31 H20A 2.7958 no . . H31 H21A 3.5513 no . . H31 H23 3.1551 no . 2_556 H31 H24 2.6408 no . 2_556 H31 H41B 3.5378 no . 2_546 H34 C14 3.5389 no . 3_676 H34 C24 3.3998 no . 2_556 H34 C25 3.5446 no . 2_556 H34 H13 3.5484 no . 3_676 H34 H14 2.7442 no . 3_676 H34 H21A 2.7201 no . . H34 H24 2.9236 no . 2_556 H34 H25 3.1950 no . 2_556 H35 C13 3.4528 no . 3_676 H35 H13 2.6370 no . 3_676 H35 H14 3.5158 no . 3_676 H35 H35 3.4335 no . 3_676 H37 O4 3.4956 no . 2_546 H37 C18 3.4174 no . 3_666 H37 C29 3.4797 no . 2_546 H37 C42 3.5056 no . 1_545 H37 H18A 3.5269 no . 3_666 H37 H18B 3.5025 no . 3_666 H37 H18C 2.7392 no . 3_666 H37 H42A 2.8453 no . 1_545 H37 H42B 3.2987 no . 1_545 H38 N2 3.4916 no . . H38 C11 3.5071 no . . H38 H42A 2.8363 no . 1_545 H39A C12 3.3719 no . . H39A C13 3.0474 no . . H39A C14 3.0154 no . . H39A C15 3.3079 no . . H39A C16 3.5825 no . . H39A C18 3.5765 no . 3_666 H39A H13 3.3850 no . . H39A H14 3.3385 no . . H39A H16 3.0311 no . 3_666 H39A H18C 2.6404 no . 3_666 H39A H21A 3.5572 no . 3_676 H39A H21B 3.1341 no . 3_676 H39B C2 3.4666 no . 4_464 H39B C21 3.2757 no . 3_676 H39B H2 3.5125 no . 4_464 H39B H21A 3.2200 no . 3_676 H39B H21B 2.5437 no . 3_676 H39C O4 2.9839 no . 2_546 H39C N1 3.1654 no . 4_464 H39C C1 3.4898 no . 4_464 H39C C7 3.5873 no . 4_464 H39C H4 2.6937 no . 2_546 H39C H16 3.1472 no . 3_666 H39C H18C 2.7272 no . 3_666 H39C H21B 3.1026 no . 3_676 H41A C4 3.5982 no . 1_565 H41A C5 2.8400 no . 1_565 H41A C6 2.8497 no . 1_565 H41A C24 3.2044 no . 1_565 H41A C25 3.1513 no . 1_565 H41A H5 2.8460 no . 1_565 H41A H6 2.8525 no . 1_565 H41A H24 3.0796 no . 1_565 H41A H25 3.0122 no . 1_565 H41B N5 2.8420 no . 2_556 H41B N6 2.9105 no . 2_556 H41B C24 3.2072 no . 1_565 H41B C31 3.4676 no . 2_556 H41B C32 3.0463 no . 2_556 H41B C33 3.5401 no . 2_556 H41B H23 2.8607 no . 2_556 H41B H24 2.6512 no . 1_565 H41B H25 3.4989 no . 1_565 H41B H31 3.5378 no . 2_556 H42A N2 3.4496 no . 1_565 H42A C37 3.4571 no . 1_565 H42A C38 3.4512 no . 1_565 H42A H17 3.3530 no . 1_565 H42A H37 2.8453 no . 1_565 H42A H38 2.8363 no . 1_565 H42B C18 3.1505 no . 3_676 H42B C23 3.3465 no . 2_556 H42B H18A 2.9364 no . 3_676 H42B H18B 2.6294 no . 3_676 H42B H18C 3.4296 no . 3_676 H42B H20A 3.4854 no . . H42B H21C 3.2438 no . . H42B H23 2.7860 no . 2_556 H42B H37 3.2987 no . 1_565 H42C C2 3.5464 no . 1_565 H42C C3 3.4796 no . 1_565 H42C C4 3.5198 no . 1_565 H42C C5 3.5985 no . 1_565 H42C C20 3.2290 no . . H42C C21 3.3429 no . . H42C H17 3.0742 no . 1_565 H42C H18B 3.4217 no . 3_676 H42C H20A 2.5968 no . . H42C H20B 3.3648 no . . H42C H21C 2.7487 no . . #============================================================================== #============================================================================== # 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 #==============================================================================