data_General _audit_creation_date 2011-08-21 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' Ass.Prof Saleh FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. 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 H20 N4 O2' _chemical_formula_moiety 'C21 H20 N4 O2' _chemical_formula_weight 360.41 _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 14.547(3) _cell_length_b 12.502(2) _cell_length_c 21.218(4) _cell_angle_alpha 90.0000 _cell_angle_beta 103.812(8) _cell_angle_gamma 90.0000 _cell_volume 3747.4(11) _cell_formula_units_Z 8 _cell_measurement_reflns_used 8226 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 24.97 _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 1.278 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1520.00 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.471 _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 28105 _diffrn_reflns_av_R_equivalents 0.1271 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _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 6469 _reflns_number_gt 2533 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1214 _refine_ls_wR_factor_ref 0.3403 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6469 _refine_ls_number_parameters 491 _refine_ls_goodness_of_fit_ref 0.944 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1882P)^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 0.730 _refine_diff_density_min -0.370 _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 0.3829(4) 1.1863(4) 0.1450(2) 0.0826(15) Uani 1.0 4 d . . . O2 O 0.3929(4) 1.1543(3) 0.2500(2) 0.0801(14) Uani 1.0 4 d . . . O3 O 0.6359(4) 1.4144(4) 0.1003(2) 0.0855(15) Uani 1.0 4 d . . . O4 O 0.6198(4) 1.3847(3) 0.20114(19) 0.0706(13) Uani 1.0 4 d . . . N1 N 0.3665(4) 0.7959(4) 0.3260(3) 0.0642(14) Uani 1.0 4 d . . . N2 N 0.3754(4) 0.7550(4) 0.2755(3) 0.0600(13) Uani 1.0 4 d . . . N3 N 0.3651(4) 0.8504(4) 0.1102(2) 0.0551(13) Uani 1.0 4 d . . . N4 N 0.3699(4) 1.0153(4) 0.0659(3) 0.0715(16) Uani 1.0 4 d . . . N5 N 0.6169(4) 1.0298(4) 0.2835(3) 0.0686(15) Uani 1.0 4 d . . . N6 N 0.6178(4) 0.9859(4) 0.2314(3) 0.0575(13) Uani 1.0 4 d . . . N7 N 0.6356(4) 1.0761(4) 0.0707(2) 0.0532(12) Uani 1.0 4 d . . . N8 N 0.6458(4) 1.2414(4) 0.0261(3) 0.0701(15) Uani 1.0 4 d . . . C1 C 0.3626(7) 0.5296(7) 0.5450(4) 0.102(3) Uani 1.0 4 d . . . C2 C 0.3660(5) 0.5985(6) 0.4866(3) 0.0666(18) Uani 1.0 4 d . . . C3 C 0.3760(6) 0.5506(6) 0.4287(4) 0.086(3) Uani 1.0 4 d . . . C4 C 0.3783(6) 0.6151(5) 0.3753(3) 0.077(2) Uani 1.0 4 d . . . C5 C 0.3697(5) 0.7240(5) 0.3789(3) 0.0596(16) Uani 1.0 4 d . . . C6 C 0.3593(6) 0.7687(6) 0.4359(3) 0.079(2) Uani 1.0 4 d . . . C7 C 0.3571(6) 0.7053(6) 0.4885(3) 0.081(2) Uani 1.0 4 d . . . C8 C 0.3724(4) 0.8274(4) 0.2240(3) 0.0534(15) Uani 1.0 4 d . . . C9 C 0.3665(4) 0.7864(4) 0.1619(3) 0.0531(15) Uani 1.0 4 d . . . C10 C 0.3701(4) 0.9585(5) 0.1187(3) 0.0542(15) Uani 1.0 4 d . . . C11 C 0.3772(5) 1.0052(4) 0.1812(3) 0.0565(16) Uani 1.0 4 d . . . C12 C 0.3781(4) 0.9393(4) 0.2323(3) 0.0561(15) Uani 1.0 4 d . . . C13 C 0.3596(5) 0.6705(5) 0.1460(3) 0.0565(15) Uani 1.0 4 d . . . C14 C 0.2999(5) 0.6023(4) 0.1681(3) 0.0646(17) Uani 1.0 4 d . . . C15 C 0.2934(6) 0.4954(5) 0.1487(4) 0.078(2) Uani 1.0 4 d . . . C16 C 0.3474(6) 0.4572(5) 0.1084(4) 0.081(2) Uani 1.0 4 d . . . C17 C 0.4071(6) 0.5236(5) 0.0866(4) 0.076(2) Uani 1.0 4 d . . . C18 C 0.4147(5) 0.6305(5) 0.1055(3) 0.0609(17) Uani 1.0 4 d . . . C19 C 0.3829(5) 1.1237(5) 0.1885(4) 0.0653(17) Uani 1.0 4 d . . . C20 C 0.4039(7) 1.2678(5) 0.2613(4) 0.102(3) Uani 1.0 4 d . . . C21 C 0.4297(10) 1.2847(7) 0.3292(5) 0.167(6) Uani 1.0 4 d . . . C22 C 0.6179(7) 0.7770(7) 0.5087(4) 0.108(3) Uani 1.0 4 d . . . C23 C 0.6140(6) 0.8412(6) 0.4465(4) 0.079(2) Uani 1.0 4 d . . . C24 C 0.6149(5) 0.7920(6) 0.3886(3) 0.080(2) Uani 1.0 4 d . . . C25 C 0.6153(5) 0.8507(5) 0.3342(3) 0.0704(18) Uani 1.0 4 d . . . C26 C 0.6127(5) 0.9620(5) 0.3363(3) 0.0619(17) Uani 1.0 4 d . . . C27 C 0.6091(7) 1.0108(6) 0.3933(4) 0.097(3) Uani 1.0 4 d . . . C28 C 0.6102(7) 0.9504(7) 0.4477(4) 0.113(4) Uani 1.0 4 d . . . C29 C 0.6256(5) 1.0572(5) 0.1814(3) 0.0551(15) Uani 1.0 4 d . . . C30 C 0.6304(5) 1.0151(4) 0.1212(3) 0.0537(15) Uani 1.0 4 d . . . C31 C 0.6380(5) 1.1845(4) 0.0783(3) 0.0542(15) Uani 1.0 4 d . . . C32 C 0.6303(5) 1.2339(4) 0.1368(3) 0.0553(15) Uani 1.0 4 d . . . C33 C 0.6236(5) 1.1675(5) 0.1874(3) 0.0580(16) Uani 1.0 4 d . . . C34 C 0.6383(5) 0.8970(4) 0.1089(3) 0.0541(15) Uani 1.0 4 d . . . C35 C 0.7002(5) 0.8319(5) 0.1510(3) 0.0686(18) Uani 1.0 4 d . . . C36 C 0.7125(6) 0.7271(5) 0.1352(4) 0.080(2) Uani 1.0 4 d . . . C37 C 0.6612(6) 0.6854(5) 0.0749(4) 0.075(2) Uani 1.0 4 d . . . C38 C 0.5991(5) 0.7504(5) 0.0348(3) 0.0654(18) Uani 1.0 4 d . . . C39 C 0.5861(5) 0.8548(5) 0.0506(3) 0.0598(16) Uani 1.0 4 d . . . C40 C 0.6310(5) 1.3522(5) 0.1435(4) 0.0683(18) Uani 1.0 4 d . . . C41 C 0.6211(6) 1.5010(5) 0.2116(3) 0.0730(19) Uani 1.0 4 d . . . C42 C 0.5768(8) 1.5226(6) 0.2653(4) 0.107(3) Uani 1.0 4 d . . . H1A H 0.3050 0.4889 0.5359 0.1223 Uiso 1.0 4 calc R . . H1B H 0.3650 0.5746 0.5820 0.1223 Uiso 1.0 4 calc R . . H1C H 0.4158 0.4817 0.5539 0.1223 Uiso 1.0 4 calc R . . H3 H 0.3811 0.4767 0.4260 0.1034 Uiso 1.0 4 calc R . . H4A H 0.3667 0.9835 0.0295 0.0857 Uiso 1.0 4 calc R . . H4B H 0.3729 1.0839 0.0680 0.0857 Uiso 1.0 4 calc R . . H4 H 0.3857 0.5839 0.3370 0.0919 Uiso 1.0 4 calc R . . H6 H 0.3537 0.8425 0.4390 0.0949 Uiso 1.0 4 calc R . . H7 H 0.3492 0.7373 0.5264 0.0969 Uiso 1.0 4 calc R . . H8A H 0.6489 1.2092 -0.0091 0.0841 Uiso 1.0 4 calc R . . H8B H 0.6477 1.3101 0.0280 0.0841 Uiso 1.0 4 calc R . . H12 H 0.3825 0.9684 0.2732 0.0673 Uiso 1.0 4 calc R . . H14 H 0.2641 0.6274 0.1958 0.0775 Uiso 1.0 4 calc R . . H15 H 0.2523 0.4496 0.1631 0.0935 Uiso 1.0 4 calc R . . H16 H 0.3431 0.3857 0.0961 0.0972 Uiso 1.0 4 calc R . . H17 H 0.4429 0.4976 0.0590 0.0916 Uiso 1.0 4 calc R . . H18 H 0.4565 0.6754 0.0912 0.0730 Uiso 1.0 4 calc R . . H20A H 0.4526 1.2956 0.2415 0.1224 Uiso 1.0 4 calc R . . H20B H 0.3450 1.3045 0.2424 0.1224 Uiso 1.0 4 calc R . . H21A H 0.4680 1.2262 0.3498 0.2010 Uiso 1.0 4 calc R . . H21B H 0.3736 1.2893 0.3455 0.2010 Uiso 1.0 4 calc R . . H21C H 0.4649 1.3501 0.3384 0.2010 Uiso 1.0 4 calc R . . H22A H 0.5561 0.7493 0.5080 0.1299 Uiso 1.0 4 calc R . . H22B H 0.6384 0.8227 0.5458 0.1299 Uiso 1.0 4 calc R . . H22C H 0.6617 0.7188 0.5113 0.1299 Uiso 1.0 4 calc R . . H24 H 0.6153 0.7177 0.3864 0.0958 Uiso 1.0 4 calc R . . H25 H 0.6173 0.8161 0.2958 0.0844 Uiso 1.0 4 calc R . . H27 H 0.6060 1.0850 0.3953 0.1167 Uiso 1.0 4 calc R . . H28 H 0.6082 0.9847 0.4863 0.1360 Uiso 1.0 4 calc R . . H33 H 0.6176 1.1973 0.2264 0.0697 Uiso 1.0 4 calc R . . H35 H 0.7341 0.8590 0.1905 0.0823 Uiso 1.0 4 calc R . . H36 H 0.7544 0.6836 0.1640 0.0958 Uiso 1.0 4 calc R . . H37 H 0.6699 0.6151 0.0632 0.0900 Uiso 1.0 4 calc R . . H38 H 0.5644 0.7236 -0.0046 0.0785 Uiso 1.0 4 calc R . . H39 H 0.5423 0.8973 0.0225 0.0718 Uiso 1.0 4 calc R . . H41A H 0.6858 1.5270 0.2220 0.0876 Uiso 1.0 4 calc R . . H41B H 0.5865 1.5369 0.1726 0.0876 Uiso 1.0 4 calc R . . H42A H 0.6119 1.4875 0.3038 0.1283 Uiso 1.0 4 calc R . . H42B H 0.5129 1.4963 0.2546 0.1283 Uiso 1.0 4 calc R . . H42C H 0.5763 1.5983 0.2728 0.1283 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 0.132(5) 0.051(3) 0.070(3) -0.001(3) 0.035(3) 0.010(3) O2 0.127(5) 0.048(3) 0.072(3) -0.011(3) 0.038(3) -0.010(3) O3 0.147(5) 0.049(3) 0.068(3) 0.002(3) 0.041(3) 0.010(3) O4 0.108(4) 0.042(2) 0.060(3) 0.006(3) 0.018(3) -0.003(2) N1 0.087(4) 0.062(3) 0.043(3) 0.013(3) 0.015(3) 0.007(3) N2 0.082(4) 0.056(3) 0.043(3) -0.001(3) 0.017(3) 0.001(3) N3 0.076(4) 0.040(3) 0.052(3) 0.002(3) 0.020(3) 0.006(3) N4 0.114(5) 0.043(3) 0.063(4) 0.006(3) 0.033(4) 0.017(3) N5 0.095(5) 0.061(3) 0.052(3) -0.010(3) 0.023(3) 0.001(3) N6 0.075(4) 0.048(3) 0.051(3) -0.003(3) 0.018(3) -0.001(3) N7 0.068(4) 0.046(3) 0.044(3) 0.005(3) 0.010(3) 0.004(3) N8 0.106(5) 0.048(3) 0.055(3) -0.001(3) 0.018(3) 0.013(3) C1 0.123(7) 0.122(7) 0.068(5) 0.010(6) 0.037(5) 0.039(5) C2 0.074(5) 0.072(5) 0.054(4) 0.001(4) 0.015(4) 0.016(4) C3 0.132(7) 0.060(4) 0.075(5) 0.001(4) 0.043(5) 0.014(4) C4 0.119(7) 0.055(4) 0.067(4) 0.019(4) 0.043(5) 0.010(4) C5 0.074(5) 0.056(4) 0.048(4) 0.007(3) 0.013(3) 0.006(3) C6 0.119(7) 0.067(4) 0.052(4) 0.011(4) 0.022(4) 0.001(4) C7 0.115(7) 0.085(5) 0.048(4) 0.016(5) 0.031(4) 0.011(4) C8 0.071(5) 0.041(3) 0.051(4) 0.003(3) 0.019(3) 0.009(3) C9 0.063(4) 0.044(3) 0.055(4) 0.003(3) 0.018(3) 0.000(3) C10 0.062(4) 0.052(4) 0.049(4) 0.002(3) 0.014(3) 0.001(3) C11 0.068(5) 0.043(3) 0.061(4) 0.000(3) 0.022(4) -0.004(3) C12 0.068(5) 0.044(3) 0.057(4) 0.003(3) 0.016(4) 0.000(3) C13 0.066(5) 0.052(4) 0.049(4) -0.001(3) 0.009(3) 0.007(3) C14 0.088(5) 0.044(3) 0.065(4) -0.005(4) 0.026(4) -0.003(3) C15 0.107(6) 0.049(4) 0.084(5) -0.018(4) 0.035(5) 0.004(4) C16 0.117(7) 0.048(4) 0.081(5) 0.001(4) 0.029(5) -0.006(4) C17 0.103(6) 0.052(4) 0.079(5) 0.006(4) 0.032(5) 0.000(4) C18 0.085(5) 0.041(3) 0.058(4) 0.006(3) 0.021(4) 0.008(3) C19 0.075(5) 0.050(4) 0.072(5) 0.009(3) 0.020(4) 0.002(4) C20 0.170(9) 0.050(4) 0.089(6) -0.021(5) 0.037(6) -0.022(4) C21 0.334(17) 0.068(6) 0.107(8) -0.050(8) 0.064(10) -0.022(5) C22 0.131(8) 0.123(7) 0.080(6) 0.004(6) 0.042(5) 0.045(5) C23 0.094(6) 0.084(5) 0.059(5) -0.002(4) 0.020(4) 0.021(4) C24 0.107(6) 0.068(4) 0.067(5) 0.000(4) 0.025(4) 0.020(4) C25 0.098(6) 0.060(4) 0.052(4) -0.004(4) 0.016(4) 0.004(3) C26 0.081(5) 0.052(4) 0.053(4) -0.006(3) 0.016(4) 0.007(3) C27 0.168(9) 0.076(5) 0.060(5) -0.017(5) 0.050(5) -0.004(4) C28 0.182(10) 0.107(7) 0.061(5) -0.040(7) 0.049(6) -0.009(5) C29 0.070(5) 0.046(3) 0.048(4) 0.006(3) 0.012(3) 0.006(3) C30 0.067(5) 0.045(3) 0.048(4) -0.001(3) 0.011(3) 0.001(3) C31 0.071(5) 0.037(3) 0.055(4) -0.000(3) 0.014(3) 0.005(3) C32 0.074(5) 0.041(3) 0.049(4) 0.000(3) 0.011(3) 0.007(3) C33 0.071(5) 0.047(4) 0.055(4) 0.005(3) 0.014(3) -0.003(3) C34 0.071(5) 0.042(3) 0.053(4) -0.001(3) 0.023(4) 0.005(3) C35 0.097(6) 0.049(4) 0.059(4) -0.002(4) 0.017(4) 0.009(3) C36 0.110(6) 0.043(4) 0.090(5) 0.009(4) 0.030(5) 0.018(4) C37 0.113(6) 0.044(4) 0.073(5) -0.007(4) 0.032(5) -0.001(4) C38 0.089(6) 0.043(4) 0.066(4) -0.010(4) 0.022(4) 0.004(3) C39 0.072(5) 0.051(4) 0.058(4) -0.008(3) 0.017(4) 0.008(3) C40 0.079(5) 0.062(4) 0.066(4) 0.009(4) 0.020(4) 0.009(4) C41 0.096(6) 0.044(4) 0.074(5) 0.014(4) 0.011(4) -0.004(3) C42 0.173(9) 0.070(5) 0.086(6) 0.019(5) 0.047(6) -0.003(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 C19 1.210(8) yes . . O2 C19 1.336(9) yes . . O2 C20 1.441(8) yes . . O3 C40 1.217(8) yes . . O4 C40 1.335(9) yes . . O4 C41 1.469(7) yes . . N1 N2 1.222(7) yes . . N1 C5 1.429(8) yes . . N2 C8 1.411(7) yes . . N3 C9 1.354(7) yes . . N3 C10 1.364(7) yes . . N4 C10 1.325(8) yes . . N5 N6 1.237(8) yes . . N5 C26 1.417(8) yes . . N6 C29 1.412(8) yes . . N7 C30 1.330(7) yes . . N7 C31 1.365(7) yes . . N8 C31 1.344(8) yes . . C1 C2 1.520(10) yes . . C2 C3 1.404(10) yes . . C2 C7 1.344(10) yes . . C3 C4 1.399(10) yes . . C4 C5 1.372(8) yes . . C5 C6 1.374(9) yes . . C6 C7 1.375(10) yes . . C8 C9 1.397(8) yes . . C8 C12 1.410(7) yes . . C9 C13 1.485(8) yes . . C10 C11 1.431(8) yes . . C11 C12 1.360(8) yes . . C11 C19 1.490(8) yes . . C13 C14 1.377(9) yes . . C13 C18 1.398(10) yes . . C14 C15 1.395(8) yes . . C15 C16 1.376(12) yes . . C16 C17 1.361(11) yes . . C17 C18 1.392(8) yes . . C20 C21 1.415(12) yes . . C22 C23 1.534(11) yes . . C23 C24 1.378(10) yes . . C23 C28 1.367(12) yes . . C24 C25 1.368(10) yes . . C25 C26 1.394(9) yes . . C26 C27 1.367(10) yes . . C27 C28 1.377(11) yes . . C29 C30 1.399(8) yes . . C29 C33 1.386(8) yes . . C30 C34 1.509(8) yes . . C31 C32 1.415(9) yes . . C32 C33 1.380(8) yes . . C32 C40 1.485(8) yes . . C34 C35 1.373(8) yes . . C34 C39 1.391(8) yes . . C35 C36 1.374(9) yes . . C36 C37 1.417(10) yes . . C37 C38 1.354(9) yes . . C38 C39 1.372(8) yes . . C41 C42 1.463(13) yes . . N4 H4A 0.860 no . . N4 H4B 0.860 no . . N8 H8A 0.860 no . . N8 H8B 0.860 no . . C1 H1A 0.960 no . . C1 H1B 0.960 no . . C1 H1C 0.960 no . . C3 H3 0.930 no . . C4 H4 0.930 no . . C6 H6 0.930 no . . C7 H7 0.930 no . . C12 H12 0.930 no . . C14 H14 0.930 no . . C15 H15 0.930 no . . C16 H16 0.930 no . . C17 H17 0.930 no . . C18 H18 0.930 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 . . C22 H22A 0.960 no . . C22 H22B 0.960 no . . C22 H22C 0.960 no . . C24 H24 0.930 no . . C25 H25 0.930 no . . C27 H27 0.930 no . . C28 H28 0.930 no . . C33 H33 0.930 no . . C35 H35 0.930 no . . C36 H36 0.930 no . . C37 H37 0.930 no . . C38 H38 0.930 no . . C39 H39 0.930 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 O2 C20 115.2(5) yes . . . C40 O4 C41 116.1(5) yes . . . N2 N1 C5 115.9(5) yes . . . N1 N2 C8 114.9(5) yes . . . C9 N3 C10 119.3(5) yes . . . N6 N5 C26 116.8(5) yes . . . N5 N6 C29 114.3(5) yes . . . C30 N7 C31 118.7(5) yes . . . C1 C2 C3 120.1(6) yes . . . C1 C2 C7 121.1(7) yes . . . C3 C2 C7 118.7(6) yes . . . C2 C3 C4 119.4(6) yes . . . C3 C4 C5 120.5(7) yes . . . N1 C5 C4 124.5(6) yes . . . N1 C5 C6 116.5(6) yes . . . C4 C5 C6 118.9(6) yes . . . C5 C6 C7 120.6(7) yes . . . C2 C7 C6 121.9(7) yes . . . N2 C8 C9 118.6(5) yes . . . N2 C8 C12 123.3(5) yes . . . C9 C8 C12 118.1(5) yes . . . N3 C9 C8 122.2(5) yes . . . N3 C9 C13 113.9(5) yes . . . C8 C9 C13 123.9(5) yes . . . N3 C10 N4 115.5(5) yes . . . N3 C10 C11 121.1(5) yes . . . N4 C10 C11 123.4(5) yes . . . C10 C11 C12 118.5(5) yes . . . C10 C11 C19 119.4(6) yes . . . C12 C11 C19 122.0(6) yes . . . C8 C12 C11 120.8(6) yes . . . C9 C13 C14 122.7(6) yes . . . C9 C13 C18 118.1(6) yes . . . C14 C13 C18 119.1(5) yes . . . C13 C14 C15 119.8(7) yes . . . C14 C15 C16 120.4(7) yes . . . C15 C16 C17 120.4(6) yes . . . C16 C17 C18 120.0(7) yes . . . C13 C18 C17 120.2(7) yes . . . O1 C19 O2 122.8(6) yes . . . O1 C19 C11 125.0(6) yes . . . O2 C19 C11 112.1(6) yes . . . O2 C20 C21 107.9(6) yes . . . C22 C23 C24 121.9(7) yes . . . C22 C23 C28 120.0(7) yes . . . C24 C23 C28 118.2(7) yes . . . C23 C24 C25 121.0(7) yes . . . C24 C25 C26 120.2(6) yes . . . N5 C26 C25 124.5(6) yes . . . N5 C26 C27 116.7(6) yes . . . C25 C26 C27 118.7(6) yes . . . C26 C27 C28 120.1(7) yes . . . C23 C28 C27 121.7(8) yes . . . N6 C29 C30 118.7(5) yes . . . N6 C29 C33 123.4(6) yes . . . C30 C29 C33 117.7(6) yes . . . N7 C30 C29 123.0(5) yes . . . N7 C30 C34 113.6(5) yes . . . C29 C30 C34 123.3(5) yes . . . N7 C31 N8 115.7(5) yes . . . N7 C31 C32 122.1(5) yes . . . N8 C31 C32 122.1(5) yes . . . C31 C32 C33 117.1(5) yes . . . C31 C32 C40 121.2(6) yes . . . C33 C32 C40 121.7(6) yes . . . C29 C33 C32 121.3(6) yes . . . C30 C34 C35 122.2(5) yes . . . C30 C34 C39 118.5(5) yes . . . C35 C34 C39 119.2(5) yes . . . C34 C35 C36 120.6(6) yes . . . C35 C36 C37 120.0(6) yes . . . C36 C37 C38 118.4(6) yes . . . C37 C38 C39 121.8(6) yes . . . C34 C39 C38 120.0(5) yes . . . O3 C40 O4 122.5(6) yes . . . O3 C40 C32 124.4(6) yes . . . O4 C40 C32 113.0(6) yes . . . O4 C41 C42 108.0(6) yes . . . C10 N4 H4A 120.001 no . . . C10 N4 H4B 119.991 no . . . H4A N4 H4B 120.008 no . . . C31 N8 H8A 120.000 no . . . C31 N8 H8B 119.992 no . . . H8A N8 H8B 120.007 no . . . C2 C1 H1A 109.472 no . . . C2 C1 H1B 109.468 no . . . C2 C1 H1C 109.480 no . . . H1A C1 H1B 109.466 no . . . H1A C1 H1C 109.471 no . . . H1B C1 H1C 109.470 no . . . C2 C3 H3 120.315 no . . . C4 C3 H3 120.299 no . . . C3 C4 H4 119.759 no . . . C5 C4 H4 119.755 no . . . C5 C6 H6 119.696 no . . . C7 C6 H6 119.695 no . . . C2 C7 H7 119.069 no . . . C6 C7 H7 119.067 no . . . C8 C12 H12 119.579 no . . . C11 C12 H12 119.590 no . . . C13 C14 H14 120.075 no . . . C15 C14 H14 120.082 no . . . C14 C15 H15 119.806 no . . . C16 C15 H15 119.810 no . . . C15 C16 H16 119.809 no . . . C17 C16 H16 119.810 no . . . C16 C17 H17 120.002 no . . . C18 C17 H17 119.997 no . . . C13 C18 H18 119.885 no . . . C17 C18 H18 119.892 no . . . O2 C20 H20A 110.118 no . . . O2 C20 H20B 110.125 no . . . C21 C20 H20A 110.118 no . . . C21 C20 H20B 110.128 no . . . H20A C20 H20B 108.436 no . . . C20 C21 H21A 109.484 no . . . C20 C21 H21B 109.470 no . . . C20 C21 H21C 109.472 no . . . H21A C21 H21B 109.460 no . . . H21A C21 H21C 109.469 no . . . H21B C21 H21C 109.471 no . . . C23 C22 H22A 109.470 no . . . C23 C22 H22B 109.469 no . . . C23 C22 H22C 109.459 no . . . H22A C22 H22B 109.472 no . . . H22A C22 H22C 109.476 no . . . H22B C22 H22C 109.482 no . . . C23 C24 H24 119.493 no . . . C25 C24 H24 119.477 no . . . C24 C25 H25 119.882 no . . . C26 C25 H25 119.872 no . . . C26 C27 H27 119.927 no . . . C28 C27 H27 119.947 no . . . C23 C28 H28 119.172 no . . . C27 C28 H28 119.177 no . . . C29 C33 H33 119.338 no . . . C32 C33 H33 119.331 no . . . C34 C35 H35 119.709 no . . . C36 C35 H35 119.696 no . . . C35 C36 H36 120.009 no . . . C37 C36 H36 120.007 no . . . C36 C37 H37 120.817 no . . . C38 C37 H37 120.803 no . . . C37 C38 H38 119.124 no . . . C39 C38 H38 119.108 no . . . C34 C39 H39 119.978 no . . . C38 C39 H39 119.984 no . . . O4 C41 H41A 110.106 no . . . O4 C41 H41B 110.098 no . . . C42 C41 H41A 110.122 no . . . C42 C41 H41B 110.111 no . . . H41A C41 H41B 108.436 no . . . C41 C42 H42A 109.475 no . . . C41 C42 H42B 109.477 no . . . C41 C42 H42C 109.477 no . . . H42A C42 H42B 109.465 no . . . H42A C42 H42C 109.462 no . . . H42B C42 H42C 109.470 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 O2 C20 C21 -170.1(6) no . . . . C20 O2 C19 O1 -0.1(10) no . . . . C20 O2 C19 C11 176.9(6) no . . . . C40 O4 C41 C42 160.9(5) no . . . . C41 O4 C40 O3 -4.7(9) no . . . . C41 O4 C40 C32 179.2(5) no . . . . N2 N1 C5 C4 -2.5(9) no . . . . N2 N1 C5 C6 -179.7(5) no . . . . C5 N1 N2 C8 -179.8(5) no . . . . N1 N2 C8 C9 -169.8(5) no . . . . N1 N2 C8 C12 12.4(8) no . . . . C9 N3 C10 N4 178.9(5) no . . . . C9 N3 C10 C11 0.3(8) no . . . . C10 N3 C9 C8 0.4(8) no . . . . C10 N3 C9 C13 179.4(5) no . . . . N6 N5 C26 C25 4.0(9) no . . . . N6 N5 C26 C27 -178.3(5) no . . . . C26 N5 N6 C29 -177.7(5) no . . . . N5 N6 C29 C30 177.9(5) no . . . . N5 N6 C29 C33 -5.7(8) no . . . . C30 N7 C31 N8 178.3(5) no . . . . C30 N7 C31 C32 -3.3(8) no . . . . C31 N7 C30 C29 1.2(8) no . . . . C31 N7 C30 C34 -174.0(5) no . . . . C1 C2 C3 C4 179.5(6) no . . . . C1 C2 C7 C6 -179.5(6) no . . . . C3 C2 C7 C6 -1.3(11) no . . . . C7 C2 C3 C4 1.2(10) no . . . . C2 C3 C4 C5 -0.8(11) no . . . . C3 C4 C5 N1 -176.8(6) no . . . . C3 C4 C5 C6 0.3(10) no . . . . N1 C5 C6 C7 177.0(5) no . . . . C4 C5 C6 C7 -0.3(10) no . . . . C5 C6 C7 C2 0.8(11) no . . . . N2 C8 C9 N3 -178.7(5) no . . . . N2 C8 C9 C13 2.4(9) no . . . . N2 C8 C12 C11 178.3(5) no . . . . C9 C8 C12 C11 0.4(9) no . . . . C12 C8 C9 N3 -0.8(9) no . . . . C12 C8 C9 C13 -179.6(5) no . . . . N3 C9 C13 C14 -134.0(5) no . . . . N3 C9 C13 C18 44.4(7) no . . . . C8 C9 C13 C14 45.0(8) no . . . . C8 C9 C13 C18 -136.6(6) no . . . . N3 C10 C11 C12 -0.6(9) no . . . . N3 C10 C11 C19 179.8(5) no . . . . N4 C10 C11 C12 -179.1(6) no . . . . N4 C10 C11 C19 1.2(9) no . . . . C10 C11 C12 C8 0.2(9) no . . . . C10 C11 C19 O1 -0.7(10) no . . . . C10 C11 C19 O2 -177.6(5) no . . . . C12 C11 C19 O1 179.6(6) no . . . . C12 C11 C19 O2 2.8(9) no . . . . C19 C11 C12 C8 179.8(5) no . . . . C9 C13 C14 C15 176.9(5) no . . . . C9 C13 C18 C17 -176.8(4) no . . . . C14 C13 C18 C17 1.7(8) no . . . . C18 C13 C14 C15 -1.6(8) no . . . . C13 C14 C15 C16 1.0(9) no . . . . C14 C15 C16 C17 -0.6(10) no . . . . C15 C16 C17 C18 0.7(10) no . . . . C16 C17 C18 C13 -1.3(9) no . . . . C22 C23 C24 C25 -177.3(7) no . . . . C22 C23 C28 C27 178.3(7) no . . . . C24 C23 C28 C27 -1.3(13) no . . . . C28 C23 C24 C25 2.3(11) no . . . . C23 C24 C25 C26 -1.4(11) no . . . . C24 C25 C26 N5 177.2(6) no . . . . C24 C25 C26 C27 -0.4(10) no . . . . N5 C26 C27 C28 -176.5(6) no . . . . C25 C26 C27 C28 1.4(11) no . . . . C26 C27 C28 C23 -0.5(14) no . . . . N6 C29 C30 N7 178.4(5) no . . . . N6 C29 C30 C34 -6.9(9) no . . . . N6 C29 C33 C32 -179.2(5) no . . . . C30 C29 C33 C32 -2.8(9) no . . . . C33 C29 C30 N7 1.8(9) no . . . . C33 C29 C30 C34 176.6(5) no . . . . N7 C30 C34 C35 129.6(6) no . . . . N7 C30 C34 C39 -45.6(8) no . . . . C29 C30 C34 C35 -45.6(9) no . . . . C29 C30 C34 C39 139.2(6) no . . . . N7 C31 C32 C33 2.3(9) no . . . . N7 C31 C32 C40 -178.6(5) no . . . . N8 C31 C32 C33 -179.4(5) no . . . . N8 C31 C32 C40 -0.3(9) no . . . . C31 C32 C33 C29 0.8(9) no . . . . C31 C32 C40 O3 1.7(10) no . . . . C31 C32 C40 O4 177.8(5) no . . . . C33 C32 C40 O3 -179.2(6) no . . . . C33 C32 C40 O4 -3.2(9) no . . . . C40 C32 C33 C29 -178.2(5) no . . . . C30 C34 C35 C36 -173.4(6) no . . . . C30 C34 C39 C38 173.0(6) no . . . . C35 C34 C39 C38 -2.3(10) no . . . . C39 C34 C35 C36 1.8(10) no . . . . C34 C35 C36 C37 0.1(12) no . . . . C35 C36 C37 C38 -1.5(12) no . . . . C36 C37 C38 C39 0.9(12) no . . . . C37 C38 C39 C34 1.0(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 N4 2.696(7) no . . O1 C10 2.899(7) no . . O1 C20 2.621(9) no . . O2 C12 2.716(7) no . . O3 N8 2.699(7) no . . O3 C31 2.913(7) no . . O3 C41 2.653(9) no . . O4 C33 2.734(7) no . . N1 C9 3.485(8) no . . N1 C12 2.713(8) no . . N2 C4 2.740(8) no . . N2 C6 3.472(9) no . . N2 C13 2.901(8) no . . N2 C14 2.975(7) no . . N3 C12 2.784(8) no . . N3 C14 3.547(8) no . . N3 C18 2.849(7) no . . N4 C9 3.520(8) no . . N4 C19 2.899(9) no . . N5 C30 3.502(8) no . . N5 C33 2.688(8) no . . N6 C25 2.766(8) no . . N6 C27 3.481(9) no . . N6 C34 2.909(8) no . . N6 C35 3.006(9) no . . N7 C33 2.770(8) no . . N7 C35 3.511(7) no . . N7 C39 2.865(7) no . . N8 C30 3.513(8) no . . N8 C40 2.903(9) no . . C2 C5 2.784(9) no . . C3 C6 2.745(10) no . . C4 C7 2.736(10) no . . C5 C8 3.540(8) no . . C8 C10 2.766(8) no . . C8 C14 3.137(8) no . . C9 C11 2.765(8) no . . C13 C16 2.777(9) no . . C14 C17 2.770(11) no . . C15 C18 2.753(10) no . . C19 C21 3.530(11) no . . C23 C26 2.780(10) no . . C24 C27 2.740(11) no . . C25 C28 2.729(11) no . . C26 C29 3.543(9) no . . C29 C31 2.746(8) no . . C29 C35 3.140(8) no . . C30 C32 2.756(8) no . . C34 C37 2.782(8) no . . C35 C38 2.747(9) no . . C36 C39 2.751(9) no . . C40 C42 3.580(11) no . . O1 C16 3.486(8) no . 1_565 O1 C33 3.409(8) no . . O2 N5 3.526(8) no . . O3 C17 3.544(10) no . 1_565 O3 C37 3.464(8) no . 1_565 N1 C15 3.538(9) no . 2_555 N1 C24 3.540(9) no . . N3 N8 3.080(7) no . 3_675 N4 N7 3.099(7) no . 3_675 N4 C2 3.503(9) no . 2_555 N4 C39 3.150(9) no . 3_675 N5 O2 3.526(8) no . . N5 C12 3.567(8) no . . N6 C11 3.414(8) no . . N6 C12 3.539(8) no . . N7 N4 3.099(7) no . 3_675 N8 N3 3.080(7) no . 3_675 N8 C18 3.157(7) no . 3_675 N8 C24 3.575(9) no . 2_655 N8 C38 3.489(9) no . 3_675 N8 C39 3.585(8) no . 3_675 C2 N4 3.503(9) no . 2_545 C11 N6 3.414(8) no . . C12 N5 3.567(8) no . . C12 N6 3.539(8) no . . C15 N1 3.538(9) no . 2_545 C16 O1 3.486(8) no . 1_545 C17 O3 3.544(10) no . 1_545 C17 C41 3.587(10) no . 1_545 C18 N8 3.157(7) no . 3_675 C19 C33 3.549(10) no . . C24 N1 3.540(9) no . . C24 N8 3.575(9) no . 2_645 C33 O1 3.409(8) no . . C33 C19 3.549(10) no . . C37 O3 3.464(8) no . 1_545 C38 N8 3.489(9) no . 3_675 C39 N4 3.150(9) no . 3_675 C39 N8 3.585(8) no . 3_675 C41 C17 3.587(10) no . 1_565 O1 H4A 3.4941 no . . O1 H4B 2.0514 no . . O1 H20A 2.4703 no . . O1 H20B 2.7023 no . . O2 H12 2.3892 no . . O2 H21A 2.3188 no . . O2 H21B 2.7014 no . . O2 H21C 3.1094 no . . O3 H8A 3.4956 no . . O3 H8B 2.0522 no . . O3 H41A 2.8784 no . . O3 H41B 2.3954 no . . O4 H33 2.4059 no . . O4 H42A 2.5546 no . . O4 H42B 2.5472 no . . O4 H42C 3.2097 no . . N1 H4 2.6692 no . . N1 H6 2.5174 no . . N1 H12 2.4662 no . . N1 H14 3.5107 no . . N2 H4 2.4926 no . . N2 H12 2.6697 no . . N2 H14 2.5922 no . . N3 H4A 2.3917 no . . N3 H4B 3.0641 no . . N3 H18 2.6388 no . . N5 H25 2.6843 no . . N5 H27 2.5116 no . . N5 H33 2.4205 no . . N6 H25 2.5240 no . . N6 H33 2.6454 no . . N6 H35 2.6149 no . . N7 H8A 2.4155 no . . N7 H8B 3.0818 no . . N7 H39 2.6875 no . . C1 H3 2.6843 no . . C1 H7 2.6267 no . . C2 H4 3.2587 no . . C2 H6 3.2052 no . . C3 H1A 2.8205 no . . C3 H1B 3.3071 no . . C3 H1C 2.7198 no . . C3 H7 3.2060 no . . C4 H6 3.2050 no . . C5 H3 3.2424 no . . C5 H7 3.2188 no . . C6 H4 3.2056 no . . C7 H1A 3.0445 no . . C7 H1B 2.5523 no . . C7 H1C 3.1476 no . . C7 H3 3.2046 no . . C8 H14 2.9396 no . . C9 H12 3.2484 no . . C9 H14 2.6836 no . . C9 H18 2.6110 no . . C10 H12 3.2444 no . . C11 H4A 3.1972 no . . C11 H4B 2.5817 no . . C13 H15 3.2360 no . . C13 H17 3.2577 no . . C14 H4 3.5107 no . . C14 H16 3.2424 no . . C14 H18 3.2325 no . . C15 H17 3.2137 no . . C16 H14 3.2414 no . . C16 H18 3.2200 no . . C17 H15 3.2104 no . . C18 H14 3.2367 no . . C18 H16 3.2240 no . . C19 H4B 2.5729 no . . C19 H12 2.6483 no . . C19 H20A 2.5235 no . . C19 H20B 2.6494 no . . C19 H21A 3.5876 no . . C22 H24 2.6914 no . . C22 H28 2.6381 no . . C23 H25 3.2260 no . . C23 H27 3.2287 no . . C24 H22A 2.9110 no . . C24 H22B 3.2931 no . . C24 H22C 2.6895 no . . C24 H28 3.1956 no . . C25 H27 3.2199 no . . C26 H24 3.2313 no . . C26 H28 3.2108 no . . C27 H25 3.2159 no . . C28 H22A 3.0092 no . . C28 H22B 2.5757 no . . C28 H22C 3.2067 no . . C28 H24 3.1955 no . . C29 H35 2.9190 no . . C30 H33 3.2264 no . . C30 H35 2.6813 no . . C30 H39 2.6300 no . . C31 H33 3.2304 no . . C32 H8A 3.1870 no . . C32 H8B 2.5666 no . . C34 H36 3.2235 no . . C34 H38 3.2278 no . . C35 H25 3.5642 no . . C35 H37 3.2579 no . . C35 H39 3.2233 no . . C36 H38 3.2233 no . . C37 H35 3.2572 no . . C37 H39 3.2139 no . . C38 H36 3.2193 no . . C39 H35 3.2244 no . . C39 H37 3.2216 no . . C40 H8B 2.5753 no . . C40 H33 2.6548 no . . C40 H41A 2.7483 no . . C40 H41B 2.5141 no . . H1A H3 2.8146 no . . H1A H7 3.1866 no . . H1B H3 3.5884 no . . H1B H7 2.3351 no . . H1C H3 2.6403 no . . H1C H7 3.3495 no . . H3 H4 2.3296 no . . H4 H14 3.1418 no . . H6 H7 2.2871 no . . H14 H15 2.3236 no . . H15 H16 2.3007 no . . H16 H17 2.2879 no . . H17 H18 2.3205 no . . H20A H21A 2.4162 no . . H20A H21B 2.7208 no . . H20A H21C 2.1334 no . . H20B H21A 2.7220 no . . H20B H21B 2.1352 no . . H20B H21C 2.4134 no . . H22A H24 2.9359 no . . H22A H28 3.1011 no . . H22B H24 3.5684 no . . H22B H28 2.3713 no . . H22C H24 2.5744 no . . H22C H28 3.4272 no . . H24 H25 2.2889 no . . H25 H35 3.1585 no . . H27 H28 2.2945 no . . H35 H36 2.3003 no . . H36 H37 2.3585 no . . H37 H38 2.2830 no . . H38 H39 2.2893 no . . H41A H42A 2.3015 no . . H41A H42B 2.7886 no . . H41A H42C 2.3042 no . . H41B H42A 2.7886 no . . H41B H42B 2.3067 no . . H41B H42C 2.2989 no . . O1 H16 2.7093 no . 1_565 O1 H33 3.4416 no . . O1 H38 3.4379 no . 3_675 O2 H14 2.8107 no . 2_555 O2 H33 3.4641 no . . O3 H17 2.9252 no . 1_565 O3 H17 3.4778 no . 3_675 O3 H37 2.7109 no . 1_565 O3 H38 3.5714 no . 3_675 O4 H20A 2.9803 no . . O4 H35 2.7521 no . 2_655 N1 H15 2.6320 no . 2_555 N1 H20B 3.0751 no . 2_545 N2 H15 3.4967 no . 2_555 N2 H20B 3.1982 no . 2_545 N2 H25 3.5250 no . . N2 H42C 3.5300 no . 1_545 N3 H8A 2.2330 no . 3_675 N3 H8B 3.5200 no . 3_675 N3 H22C 3.3076 no . 4_464 N3 H39 3.5693 no . . N4 H1A 2.9358 no . 2_555 N4 H8A 3.0403 no . 3_675 N4 H39 3.2272 no . . N4 H39 2.7359 no . 3_675 N5 H12 3.4502 no . . N5 H36 2.7290 no . 2_655 N5 H41A 2.9021 no . 2_645 N6 H36 3.5386 no . 2_655 N6 H41A 2.8394 no . 2_645 N7 H1A 2.8547 no . 4_564 N7 H4A 2.2463 no . 3_675 N7 H4B 3.5376 no . 3_675 N7 H39 2.8758 no . 3_675 N8 H4A 3.0382 no . 3_675 N8 H18 2.7797 no . 3_675 N8 H22C 3.1002 no . 2_655 N8 H24 3.5400 no . 2_655 N8 H38 3.0136 no . 3_675 N8 H39 3.1954 no . 3_675 C1 H4A 3.3828 no . 2_545 C1 H21C 3.4227 no . 3_676 C1 H22C 3.3150 no . 3_666 C1 H24 3.3999 no . 3_666 C1 H42A 3.1490 no . 3_676 C2 H4B 3.3960 no . 2_545 C2 H22A 3.2881 no . . C3 H1C 2.9900 no . 3_666 C3 H21C 3.5787 no . 1_545 C4 H1C 3.2480 no . 3_666 C5 H15 3.3372 no . 2_555 C5 H22A 3.3791 no . . C5 H24 3.5390 no . . C6 H15 3.2453 no . 2_555 C6 H16 3.2108 no . 2_555 C6 H22A 2.9168 no . . C6 H28 3.4756 no . 3_676 C7 H22A 2.8786 no . . C7 H27 3.5508 no . 3_676 C8 H20B 3.4166 no . 2_545 C8 H21B 3.5618 no . 2_545 C8 H25 3.5273 no . . C9 H8A 3.1962 no . 3_675 C9 H21B 3.4596 no . 2_545 C10 H3 3.5573 no . 2_555 C10 H8A 3.0933 no . 3_675 C12 H15 3.2492 no . 2_555 C13 H8A 3.2462 no . 3_675 C13 H22B 3.4087 no . 4_464 C13 H42B 3.5468 no . 1_545 C14 H21B 3.4027 no . 2_545 C14 H22B 3.1974 no . 4_464 C14 H42B 3.4659 no . 1_545 C15 H6 3.1292 no . 2_545 C15 H12 3.3809 no . 2_545 C15 H20B 3.0821 no . 1_545 C15 H22B 3.5604 no . 4_464 C15 H42B 3.4381 no . 1_545 C16 H6 3.1971 no . 2_545 C16 H20A 3.5126 no . 1_545 C16 H20B 3.4312 no . 1_545 C16 H41B 3.5612 no . 1_545 C16 H42B 3.4767 no . 1_545 C17 H8B 3.1520 no . 3_675 C17 H37 3.5595 no . 3_665 C17 H41B 2.8096 no . 1_545 C17 H42B 3.5461 no . 1_545 C18 H8A 2.8559 no . 3_675 C18 H8B 2.8580 no . 3_675 C18 H41B 2.8189 no . 1_545 C18 H42B 3.5646 no . 1_545 C19 H33 3.4404 no . . C20 H14 3.3077 no . 2_555 C20 H15 3.4895 no . 1_565 C20 H33 3.4758 no . . C20 H42B 3.2866 no . . C21 H1B 3.5886 no . 3_676 C21 H3 3.3421 no . 1_565 C21 H14 3.3731 no . 2_555 C21 H22A 3.4368 no . 3_676 C21 H22B 3.3282 no . 3_676 C21 H42B 3.4475 no . . C22 H1C 3.4866 no . 3_666 C22 H3 3.4597 no . 3_666 C22 H8A 3.4942 no . 2_645 C22 H21A 3.5167 no . 3_676 C22 H21B 3.1772 no . 3_676 C23 H8B 3.3998 no . 2_645 C24 H8B 3.4914 no . 2_645 C24 H42C 3.3989 no . 1_545 C25 H42C 3.4087 no . 1_545 C26 H12 3.2971 no . . C26 H36 3.3794 no . 2_655 C26 H41A 3.5384 no . 2_645 C27 H7 3.5632 no . 3_676 C27 H21A 3.3776 no . . C27 H36 3.3526 no . 2_655 C27 H37 3.3862 no . 2_655 C28 H6 3.4860 no . 3_676 C29 H41A 3.0318 no . 2_645 C30 H1A 3.4526 no . 4_564 C30 H4A 3.2072 no . 3_675 C31 H1A 3.5291 no . 4_564 C31 H4A 3.0941 no . 3_675 C31 H24 3.5115 no . 2_655 C31 H38 3.1990 no . 3_675 C31 H39 3.1332 no . 3_675 C32 H38 3.5181 no . 3_675 C33 H20A 3.3800 no . . C33 H36 3.2335 no . 2_655 C33 H41A 3.4530 no . 2_645 C34 H1A 3.4786 no . 4_564 C34 H1B 3.4965 no . 4_564 C34 H4A 3.2796 no . 3_675 C35 H1B 3.3065 no . 4_564 C35 H42A 3.3049 no . 2_645 C36 H7 3.4163 no . 4_564 C36 H27 3.3716 no . 2_645 C36 H33 3.3784 no . 2_645 C36 H41A 3.1857 no . 1_545 C36 H41B 3.2156 no . 1_545 C37 H7 3.2891 no . 4_564 C37 H18 3.0815 no . . C37 H27 3.5251 no . 2_645 C37 H41B 3.1617 no . 1_545 C38 H4B 3.1048 no . 3_675 C38 H8A 3.5542 no . 3_675 C38 H8B 3.5990 no . 3_675 C38 H16 3.5258 no . 3_665 C38 H18 2.7940 no . . C39 H4A 3.5054 no . . C39 H4A 2.8303 no . 3_675 C39 H4B 2.8289 no . 3_675 C39 H8A 3.4152 no . 3_675 C39 H18 3.1778 no . . C40 H17 3.4158 no . 1_565 C41 H35 3.1324 no . 2_655 C41 H36 3.3063 no . 1_565 C42 H1B 3.3741 no . 3_676 C42 H4 3.5561 no . 1_565 C42 H20A 3.3376 no . . C42 H21C 3.3035 no . . C42 H24 3.4889 no . 1_565 C42 H35 3.3764 no . 2_655 H1A N4 2.9358 no . 2_545 H1A N7 2.8547 no . 4_465 H1A C30 3.4526 no . 4_465 H1A C31 3.5291 no . 4_465 H1A C34 3.4786 no . 4_465 H1A H4A 2.5521 no . 2_545 H1A H4B 3.2006 no . 2_545 H1A H8A 3.3409 no . 4_465 H1A H22C 2.8660 no . 3_666 H1A H24 3.1348 no . 3_666 H1A H42A 3.3403 no . 3_676 H1B C21 3.5886 no . 3_676 H1B C34 3.4965 no . 4_465 H1B C35 3.3065 no . 4_465 H1B C42 3.3741 no . 3_676 H1B H21A 3.5388 no . 3_676 H1B H21C 2.8044 no . 3_676 H1B H35 3.4221 no . 4_465 H1B H42A 2.4905 no . 3_676 H1C C3 2.9900 no . 3_666 H1C C4 3.2480 no . 3_666 H1C C22 3.4866 no . 3_666 H1C H3 2.9294 no . 3_666 H1C H4 3.3438 no . 3_666 H1C H21C 3.2803 no . 3_676 H1C H22A 3.2392 no . 3_666 H1C H22C 2.9532 no . 3_666 H1C H24 2.8803 no . 3_666 H1C H42A 3.1637 no . 3_676 H3 C10 3.5573 no . 2_545 H3 C21 3.3421 no . 1_545 H3 C22 3.4597 no . 3_666 H3 H1C 2.9294 no . 3_666 H3 H21B 2.8862 no . 1_545 H3 H21C 2.9192 no . 1_545 H3 H22A 3.1885 no . 3_666 H3 H22C 2.9201 no . 3_666 H4A N7 2.2463 no . 3_675 H4A N8 3.0382 no . 3_675 H4A C1 3.3828 no . 2_555 H4A C30 3.2072 no . 3_675 H4A C31 3.0941 no . 3_675 H4A C34 3.2796 no . 3_675 H4A C39 3.5054 no . . H4A C39 2.8303 no . 3_675 H4A H1A 2.5521 no . 2_555 H4A H8A 2.4481 no . 3_675 H4A H39 2.8080 no . . H4A H39 2.4262 no . 3_675 H4B N7 3.5376 no . 3_675 H4B C2 3.3960 no . 2_555 H4B C38 3.1048 no . 3_675 H4B C39 2.8289 no . 3_675 H4B H1A 3.2006 no . 2_555 H4B H38 3.0039 no . 3_675 H4B H39 2.5291 no . 3_675 H4 C42 3.5561 no . 1_545 H4 H1C 3.3438 no . 3_666 H4 H21C 3.1390 no . 1_545 H4 H42B 3.0379 no . 1_545 H4 H42C 3.3737 no . 1_545 H6 C15 3.1292 no . 2_555 H6 C16 3.1971 no . 2_555 H6 C28 3.4860 no . 3_676 H6 H15 2.6956 no . 2_555 H6 H16 2.8317 no . 2_555 H6 H22A 3.1805 no . . H6 H27 3.5403 no . 3_676 H6 H28 2.6582 no . 3_676 H7 C27 3.5632 no . 3_676 H7 C36 3.4163 no . 4_465 H7 C37 3.2891 no . 4_465 H7 H21A 3.2937 no . 3_676 H7 H22A 3.1305 no . . H7 H27 2.7575 no . 3_676 H7 H28 3.5520 no . 3_676 H7 H37 3.4335 no . 4_465 H8A N3 2.2330 no . 3_675 H8A N4 3.0403 no . 3_675 H8A C9 3.1962 no . 3_675 H8A C10 3.0933 no . 3_675 H8A C13 3.2462 no . 3_675 H8A C18 2.8559 no . 3_675 H8A C22 3.4942 no . 2_655 H8A C38 3.5542 no . 3_675 H8A C39 3.4152 no . 3_675 H8A H1A 3.3409 no . 4_564 H8A H4A 2.4481 no . 3_675 H8A H18 2.4888 no . 3_675 H8A H22C 2.7688 no . 2_655 H8A H38 3.2940 no . 3_675 H8A H39 3.0350 no . 3_675 H8B N3 3.5200 no . 3_675 H8B C17 3.1520 no . 3_675 H8B C18 2.8580 no . 3_675 H8B C23 3.3998 no . 2_655 H8B C24 3.4914 no . 2_655 H8B C38 3.5990 no . 3_675 H8B H17 3.1232 no . 3_675 H8B H18 2.6260 no . 3_675 H8B H22C 3.2843 no . 2_655 H8B H38 3.0348 no . 3_675 H12 N5 3.4502 no . . H12 C15 3.3809 no . 2_555 H12 C26 3.2971 no . . H12 H14 3.0984 no . 2_555 H12 H15 2.6446 no . 2_555 H14 O2 2.8107 no . 2_545 H14 C20 3.3077 no . 2_545 H14 C21 3.3731 no . 2_545 H14 H12 3.0984 no . 2_545 H14 H20B 3.1828 no . 2_545 H14 H21A 3.5067 no . 2_545 H14 H21B 2.8350 no . 2_545 H14 H22B 3.3299 no . 4_464 H15 N1 2.6320 no . 2_545 H15 N2 3.4967 no . 2_545 H15 C5 3.3372 no . 2_545 H15 C6 3.2453 no . 2_545 H15 C12 3.2492 no . 2_545 H15 C20 3.4895 no . 1_545 H15 H6 2.6956 no . 2_545 H15 H12 2.6446 no . 2_545 H15 H20A 3.5571 no . 1_545 H15 H20B 2.6187 no . 1_545 H16 O1 2.7093 no . 1_545 H16 C6 3.2108 no . 2_545 H16 C38 3.5258 no . 3_665 H16 H6 2.8317 no . 2_545 H16 H20A 3.3138 no . 1_545 H16 H20B 3.2591 no . 1_545 H16 H37 3.3410 no . 3_665 H16 H38 2.9491 no . 3_665 H17 O3 2.9252 no . 1_545 H17 O3 3.4778 no . 3_675 H17 C40 3.4158 no . 1_545 H17 H8B 3.1232 no . 3_675 H17 H17 3.3190 no . 3_665 H17 H37 3.5960 no . . H17 H37 3.0615 no . 3_665 H17 H38 2.9885 no . 3_665 H17 H41B 2.8305 no . 1_545 H18 N8 2.7797 no . 3_675 H18 C37 3.0815 no . . H18 C38 2.7940 no . . H18 C39 3.1778 no . . H18 H8A 2.4888 no . 3_675 H18 H8B 2.6260 no . 3_675 H18 H37 3.3831 no . . H18 H38 2.9132 no . . H18 H39 3.5003 no . . H18 H41B 2.8285 no . 1_545 H20A O4 2.9803 no . . H20A C16 3.5126 no . 1_565 H20A C33 3.3800 no . . H20A C42 3.3376 no . . H20A H15 3.5571 no . 1_565 H20A H16 3.3138 no . 1_565 H20A H33 2.7810 no . . H20A H42A 3.3783 no . . H20A H42B 2.6509 no . . H20B N1 3.0751 no . 2_555 H20B N2 3.1982 no . 2_555 H20B C8 3.4166 no . 2_555 H20B C15 3.0821 no . 1_565 H20B C16 3.4312 no . 1_565 H20B H14 3.1828 no . 2_555 H20B H15 2.6187 no . 1_565 H20B H16 3.2591 no . 1_565 H20B H42B 3.3887 no . . H21A C22 3.5167 no . 3_676 H21A C27 3.3776 no . . H21A H1B 3.5388 no . 3_676 H21A H7 3.2937 no . 3_676 H21A H14 3.5067 no . 2_555 H21A H22A 3.1343 no . 3_676 H21A H22B 3.0522 no . 3_676 H21A H27 2.6740 no . . H21B C8 3.5618 no . 2_555 H21B C9 3.4596 no . 2_555 H21B C14 3.4027 no . 2_555 H21B C22 3.1772 no . 3_676 H21B H3 2.8862 no . 1_565 H21B H14 2.8350 no . 2_555 H21B H22A 3.0702 no . 3_676 H21B H22B 2.7410 no . 3_676 H21B H22C 3.2029 no . 3_676 H21C C1 3.4227 no . 3_676 H21C C3 3.5787 no . 1_565 H21C C42 3.3035 no . . H21C H1B 2.8044 no . 3_676 H21C H1C 3.2803 no . 3_676 H21C H3 2.9192 no . 1_565 H21C H4 3.1390 no . 1_565 H21C H22A 3.5680 no . 3_676 H21C H42A 2.9693 no . . H21C H42B 2.7541 no . . H22A C2 3.2881 no . . H22A C5 3.3791 no . . H22A C6 2.9168 no . . H22A C7 2.8786 no . . H22A C21 3.4368 no . 3_676 H22A H1C 3.2392 no . 3_666 H22A H3 3.1885 no . 3_666 H22A H6 3.1805 no . . H22A H7 3.1305 no . . H22A H21A 3.1343 no . 3_676 H22A H21B 3.0702 no . 3_676 H22A H21C 3.5680 no . 3_676 H22B C13 3.4087 no . 4_565 H22B C14 3.1974 no . 4_565 H22B C15 3.5604 no . 4_565 H22B C21 3.3282 no . 3_676 H22B H14 3.3299 no . 4_565 H22B H21A 3.0522 no . 3_676 H22B H21B 2.7410 no . 3_676 H22C N3 3.3076 no . 4_565 H22C N8 3.1002 no . 2_645 H22C C1 3.3150 no . 3_666 H22C H1A 2.8660 no . 3_666 H22C H1C 2.9532 no . 3_666 H22C H3 2.9201 no . 3_666 H22C H8A 2.7688 no . 2_645 H22C H8B 3.2843 no . 2_645 H22C H21B 3.2029 no . 3_676 H24 N8 3.5400 no . 2_645 H24 C1 3.3999 no . 3_666 H24 C5 3.5390 no . . H24 C31 3.5115 no . 2_645 H24 C42 3.4889 no . 1_545 H24 H1A 3.1348 no . 3_666 H24 H1C 2.8803 no . 3_666 H24 H42A 3.3636 no . 1_545 H24 H42C 2.7754 no . 1_545 H25 N2 3.5250 no . . H25 C8 3.5273 no . . H25 H42C 2.8050 no . 1_545 H27 C7 3.5508 no . 3_676 H27 C36 3.3716 no . 2_655 H27 C37 3.5251 no . 2_655 H27 H6 3.5403 no . 3_676 H27 H7 2.7575 no . 3_676 H27 H21A 2.6740 no . . H27 H36 2.9070 no . 2_655 H27 H37 3.1895 no . 2_655 H28 C6 3.4756 no . 3_676 H28 H6 2.6582 no . 3_676 H28 H7 3.5520 no . 3_676 H28 H28 3.3572 no . 3_676 H33 O1 3.4416 no . . H33 O2 3.4641 no . . H33 C19 3.4404 no . . H33 C20 3.4758 no . . H33 C36 3.3784 no . 2_655 H33 H20A 2.7810 no . . H33 H35 3.1681 no . 2_655 H33 H36 2.6147 no . 2_655 H33 H41A 3.5242 no . 2_645 H35 O4 2.7521 no . 2_645 H35 C41 3.1324 no . 2_645 H35 C42 3.3764 no . 2_645 H35 H1B 3.4221 no . 4_564 H35 H33 3.1681 no . 2_645 H35 H41A 2.8605 no . 2_645 H35 H42A 2.7351 no . 2_645 H36 N5 2.7290 no . 2_645 H36 N6 3.5386 no . 2_645 H36 C26 3.3794 no . 2_645 H36 C27 3.3526 no . 2_645 H36 C33 3.2335 no . 2_645 H36 C41 3.3063 no . 1_545 H36 H27 2.9070 no . 2_645 H36 H33 2.6147 no . 2_645 H36 H41A 2.6330 no . 1_545 H36 H41B 3.0948 no . 1_545 H37 O3 2.7109 no . 1_545 H37 C17 3.5595 no . 3_665 H37 C27 3.3862 no . 2_645 H37 H7 3.4335 no . 4_564 H37 H16 3.3410 no . 3_665 H37 H17 3.5960 no . . H37 H17 3.0615 no . 3_665 H37 H18 3.3831 no . . H37 H27 3.1895 no . 2_645 H37 H41A 3.4996 no . 1_545 H37 H41B 3.0260 no . 1_545 H38 O1 3.4379 no . 3_675 H38 O3 3.5714 no . 3_675 H38 N8 3.0136 no . 3_675 H38 C31 3.1990 no . 3_675 H38 C32 3.5181 no . 3_675 H38 H4B 3.0039 no . 3_675 H38 H8A 3.2940 no . 3_675 H38 H8B 3.0348 no . 3_675 H38 H16 2.9491 no . 3_665 H38 H17 2.9885 no . 3_665 H38 H18 2.9132 no . . H39 N3 3.5693 no . . H39 N4 3.2272 no . . H39 N4 2.7359 no . 3_675 H39 N7 2.8758 no . 3_675 H39 N8 3.1954 no . 3_675 H39 C31 3.1332 no . 3_675 H39 H4A 2.8080 no . . H39 H4A 2.4262 no . 3_675 H39 H4B 2.5291 no . 3_675 H39 H8A 3.0350 no . 3_675 H39 H18 3.5003 no . . H39 H39 2.9073 no . 3_675 H41A N5 2.9021 no . 2_655 H41A N6 2.8394 no . 2_655 H41A C26 3.5384 no . 2_655 H41A C29 3.0318 no . 2_655 H41A C33 3.4530 no . 2_655 H41A C36 3.1857 no . 1_565 H41A H33 3.5242 no . 2_655 H41A H35 2.8605 no . 2_655 H41A H36 2.6330 no . 1_565 H41A H37 3.4996 no . 1_565 H41B C16 3.5612 no . 1_565 H41B C17 2.8096 no . 1_565 H41B C18 2.8189 no . 1_565 H41B C36 3.2156 no . 1_565 H41B C37 3.1617 no . 1_565 H41B H17 2.8305 no . 1_565 H41B H18 2.8285 no . 1_565 H41B H36 3.0948 no . 1_565 H41B H37 3.0260 no . 1_565 H42A C1 3.1490 no . 3_676 H42A C35 3.3049 no . 2_655 H42A H1A 3.3403 no . 3_676 H42A H1B 2.4905 no . 3_676 H42A H1C 3.1637 no . 3_676 H42A H20A 3.3783 no . . H42A H21C 2.9693 no . . H42A H24 3.3636 no . 1_565 H42A H35 2.7351 no . 2_655 H42B C13 3.5468 no . 1_565 H42B C14 3.4659 no . 1_565 H42B C15 3.4381 no . 1_565 H42B C16 3.4767 no . 1_565 H42B C17 3.5461 no . 1_565 H42B C18 3.5646 no . 1_565 H42B C20 3.2866 no . . H42B C21 3.4475 no . . H42B H4 3.0379 no . 1_565 H42B H20A 2.6509 no . . H42B H20B 3.3887 no . . H42B H21C 2.7541 no . . H42C N2 3.5300 no . 1_565 H42C C24 3.3989 no . 1_565 H42C C25 3.4087 no . 1_565 H42C H4 3.3737 no . 1_565 H42C H24 2.7754 no . 1_565 H42C H25 2.8050 no . 1_565 #============================================================================== 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 N4 H4A N7 . . 3_675 3.099(7) 0.860 2.246 171.5 no N4 H4B O1 . . . 2.696(7) 0.860 2.051 131.1 no N8 H8A N3 . . 3_675 3.080(7) 0.860 2.233 168.3 no N8 H8B O3 . . . 2.699(7) 0.860 2.052 131.4 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 #==============================================================================