data_global _audit_creation_date 2017-04-06 _audit_creation_method 'by CrystalStructure 4.2.1' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2016). CrystalStructure. Version 4.2.1. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C. and Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350. SIR92 Sheldrick, G.M. (1997). SHELXL97. University of Gottingen, Germany. 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_asa_20170404a #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C18 H11 Cl N6 O5' _chemical_formula_moiety 'C18 H11 Cl N6 O5' _chemical_formula_weight 426.78 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _space_group_IT_number 61 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 '+X,+Y,+Z' 2 '1/2+X,1/2-Y,-Z' 3 '-X,1/2+Y,1/2-Z' 4 '1/2-X,-Y,1/2+Z' 5 '-X,-Y,-Z' 6 '-1/2-X,-1/2+Y,+Z' 7 '+X,-1/2-Y,-1/2+Z' 8 '-1/2+X,+Y,-1/2-Z' #------------------------------------------------------------------------------ _cell_length_a 15.1173(3) _cell_length_b 14.2656(3) _cell_length_c 16.7613(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3614.68(12) _cell_formula_units_Z 8 _cell_measurement_reflns_used 57634 _cell_measurement_theta_min 3.10 _cell_measurement_theta_max 71.58 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1744.00 _exptl_absorpt_coefficient_mu 2.309 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.260 _exptl_absorpt_correction_T_max 0.315 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 59279 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_theta_max 68.250 _diffrn_reflns_theta_min 5.013 _diffrn_reflns_theta_full 68.250 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.000 _diffrn_reflns_Laue_measured_fraction_full 0.000 _diffrn_reflns_point_group_measured_fraction_max 0.000 _diffrn_reflns_point_group_measured_fraction_full 0.000 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? _reflns_number_total 3308 _reflns_number_gt 3116 _reflns_threshold_expression F^2^>2.0\s(F^2^) #============================================================================== # 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). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0363 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0875 _refine_ls_wR_factor_gt 0.0863 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 3308 _refine_ls_number_parameters 315 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0382P)^2^+2.4339P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.41 _refine_diff_density_min -0.39 _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' 0.0181 0.0091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; 'Cl' 'Cl' 0.3639 0.7018 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0492 0.0322 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.0311 0.0180 ; International Tables for Crystallography (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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl -0.05666(3) 0.51515(4) 0.63184(3) 0.04320(15) Uani 1 1 d . . . O1 O 0.30966(7) 0.27101(8) 0.92419(7) 0.0285(3) Uani 1 1 d . . . O2 O 0.17998(8) 0.62007(9) 1.15362(7) 0.0312(3) Uani 1 1 d . . . O3 O 0.12108(8) 0.75714(8) 1.16874(7) 0.0299(3) Uani 1 1 d . . . O4 O -0.13282(9) 0.84722(8) 1.02042(8) 0.0381(3) Uani 1 1 d . . . O5 O -0.17653(8) 0.76373(10) 0.92071(8) 0.0403(3) Uani 1 1 d . . . N1 N 0.30345(10) 0.19837(10) 0.86921(8) 0.0295(3) Uani 1 1 d . . . N2 N 0.19602(10) 0.11042(10) 0.70781(9) 0.0318(3) Uani 1 1 d . . . N3 N 0.17449(8) 0.46706(9) 0.95817(8) 0.0218(3) Uani 1 1 d . . . N4 N 0.16284(9) 0.53505(9) 1.01408(8) 0.0221(3) Uani 1 1 d . . . N5 N 0.12961(9) 0.68309(9) 1.13181(8) 0.0228(3) Uani 1 1 d . . . N6 N -0.12354(9) 0.78142(9) 0.97403(8) 0.0257(3) Uani 1 1 d . . . C1 C 0.24914(10) 0.33901(11) 0.90638(9) 0.0213(3) Uani 1 1 d . . . C2 C 0.20343(10) 0.31386(11) 0.83904(9) 0.0200(3) Uani 1 1 d . . . C3 C 0.24057(10) 0.22502(11) 0.82024(9) 0.0227(3) Uani 1 1 d . . . C13 C 0.07579(10) 0.66888(11) 1.06062(9) 0.0198(3) Uani 1 1 d . . . C15 C -0.04802(10) 0.71907(11) 0.98441(10) 0.0214(3) Uani 1 1 d . . . C16 C 0.24395(10) 0.41493(11) 0.96518(9) 0.0217(3) Uani 1 1 d . . . C17 C 0.03514(10) 0.58694(11) 0.94018(9) 0.0211(3) Uani 1 1 d . . . C19 C 0.09324(10) 0.59507(10) 1.00611(9) 0.0192(3) Uani 1 1 d . . . C20 C 0.06472(10) 0.31599(11) 0.75848(10) 0.0217(3) Uani 1 1 d . . . C21 C 0.21668(11) 0.16236(11) 0.75646(10) 0.0240(3) Uani 1 1 d . . . C22 C 0.14695(11) 0.45865(12) 0.77426(10) 0.0251(4) Uani 1 1 d . . . C24 C 0.13625(10) 0.36351(11) 0.79122(9) 0.0187(3) Uani 1 1 d . . . C25 C 0.00671(10) 0.73122(11) 1.04894(10) 0.0212(3) Uani 1 1 d . . . C26 C -0.03444(10) 0.64642(11) 0.92965(10) 0.0222(3) Uani 1 1 d . . . C27 C 0.01641(11) 0.45635(12) 0.69429(10) 0.0268(4) Uani 1 1 d . . . C28 C 0.08730(12) 0.50535(12) 0.72600(10) 0.0287(4) Uani 1 1 d . . . C29 C 0.31286(12) 0.42327(13) 1.02900(11) 0.0268(4) Uani 1 1 d . . . C30 C 0.00406(11) 0.36181(12) 0.70990(10) 0.0264(4) Uani 1 1 d . . . H1 H 0.0946(13) 0.5712(15) 0.7145(12) 0.038(5) Uiso 1 1 d . . . H2 H 0.1962(13) 0.4902(13) 0.7963(11) 0.028(5) Uiso 1 1 d . . . H3 H -0.0450(14) 0.3281(14) 0.6888(12) 0.038(6) Uiso 1 1 d . . . H4 H 0.0542(12) 0.2527(14) 0.7697(11) 0.029(5) Uiso 1 1 d . . . H5 H 0.3667(15) 0.3884(16) 1.0162(13) 0.045(6) Uiso 1 1 d . . . H6 H 0.3301(14) 0.4852(16) 1.0336(13) 0.042(6) Uiso 1 1 d . . . H7 H 0.2896(14) 0.4002(15) 1.0771(13) 0.042(6) Uiso 1 1 d . . . H8 H 0.1955(14) 0.5399(15) 1.0559(13) 0.035(6) Uiso 1 1 d . . . H9 H 0.0468(12) 0.5398(14) 0.9049(11) 0.025(5) Uiso 1 1 d . . . H10 H -0.0743(12) 0.6386(13) 0.8859(11) 0.025(5) Uiso 1 1 d . . . H11 H -0.0017(12) 0.7781(13) 1.0832(11) 0.025(5) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0460(3) 0.0464(3) 0.0373(3) 0.0082(2) -0.0185(2) 0.0156(2) O1 0.0263(6) 0.0329(6) 0.0263(6) 0.0008(5) -0.0063(5) 0.0113(5) O2 0.0299(6) 0.0356(7) 0.0280(6) 0.0008(5) -0.0092(5) 0.0031(5) O3 0.0329(6) 0.0283(6) 0.0284(6) -0.0060(5) -0.0049(5) -0.0071(5) O4 0.0377(7) 0.0274(6) 0.0491(8) -0.0122(6) -0.0106(6) 0.0068(5) O5 0.0340(7) 0.0496(8) 0.0372(7) -0.0109(6) -0.0160(6) 0.0138(6) N1 0.0306(8) 0.0316(8) 0.0263(7) -0.0015(6) -0.0038(6) 0.0115(6) N2 0.0339(8) 0.0295(8) 0.0318(8) 0.0009(7) -0.0027(6) 0.0078(6) N3 0.0198(6) 0.0239(7) 0.0215(7) 0.0017(5) 0.0006(5) 0.0002(5) N4 0.0195(7) 0.0257(7) 0.0211(7) 0.0009(5) -0.0020(6) -0.0013(5) N5 0.0212(7) 0.0253(7) 0.0218(7) 0.0011(5) -0.0008(5) -0.0065(6) N6 0.0256(7) 0.0242(7) 0.0272(7) 0.0006(6) -0.0010(6) -0.0005(6) C1 0.0170(7) 0.0250(8) 0.0219(7) 0.0055(6) 0.0008(6) 0.0043(6) C2 0.0175(7) 0.0225(8) 0.0201(8) 0.0045(6) 0.0026(6) 0.0016(6) C3 0.0199(7) 0.0266(8) 0.0216(8) 0.0050(6) 0.0019(6) 0.0054(6) C13 0.0183(7) 0.0221(8) 0.0190(7) 0.0030(6) -0.0009(6) -0.0072(6) C15 0.0190(7) 0.0212(8) 0.0238(8) 0.0041(6) 0.0003(6) -0.0020(6) C16 0.0196(7) 0.0250(8) 0.0206(7) 0.0059(6) 0.0004(6) -0.0010(6) C17 0.0204(8) 0.0231(8) 0.0199(8) -0.0004(7) 0.0007(6) -0.0033(6) C19 0.0159(7) 0.0208(7) 0.0208(7) 0.0036(6) 0.0028(6) -0.0039(6) C20 0.0211(8) 0.0210(8) 0.0230(8) 0.0014(6) 0.0006(6) 0.0016(6) C21 0.0222(8) 0.0256(8) 0.0242(8) 0.0060(7) 0.0011(6) 0.0079(7) C22 0.0245(8) 0.0254(8) 0.0254(8) 0.0063(7) -0.0036(7) -0.0027(7) C24 0.0173(7) 0.0228(7) 0.0159(7) 0.0032(6) 0.0024(6) 0.0032(6) C25 0.0215(8) 0.0197(8) 0.0223(8) 0.0001(6) 0.0031(6) -0.0058(6) C26 0.0203(8) 0.0253(8) 0.0209(8) 0.0016(6) -0.0015(6) -0.0039(6) C27 0.0275(8) 0.0331(9) 0.0198(8) 0.0040(7) -0.0036(7) 0.0089(7) C28 0.0367(10) 0.0235(8) 0.0259(9) 0.0084(7) -0.0027(7) 0.0025(7) C29 0.0245(9) 0.0315(9) 0.0245(9) 0.0039(7) -0.0041(7) 0.0004(7) C30 0.0221(8) 0.0320(9) 0.0251(8) -0.0012(7) -0.0047(7) 0.0011(7) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.2.1 (Rigaku, 2016)' _computing_molecular_graphics 'CrystalStructure 4.2.1' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C27 1.7376(16) . ? O1 C1 1.3665(18) . ? O1 N1 1.3899(19) . ? O2 N5 1.2335(18) . ? O3 N5 1.2311(18) . ? O4 N6 1.2269(18) . ? O5 N6 1.2264(18) . ? N1 C3 1.312(2) . ? N2 C21 1.145(2) . ? N3 C16 1.292(2) . ? N3 N4 1.3602(19) . ? N4 C19 1.363(2) . ? N4 H8 0.86(2) . ? N5 C13 1.4584(19) . ? N6 C15 1.458(2) . ? C1 C2 1.371(2) . ? C1 C16 1.466(2) . ? C2 C3 1.422(2) . ? C2 C24 1.475(2) . ? C3 C21 1.440(2) . ? C13 C25 1.386(2) . ? C13 C19 1.419(2) . ? C15 C25 1.373(2) . ? C15 C26 1.400(2) . ? C16 C29 1.498(2) . ? C17 C26 1.363(2) . ? C17 C19 1.416(2) . ? C17 H9 0.91(2) . ? C20 C24 1.389(2) . ? C20 C30 1.390(2) . ? C20 H4 0.94(2) . ? C22 C28 1.382(2) . ? C22 C24 1.396(2) . ? C22 H2 0.94(2) . ? C25 H11 0.891(19) . ? C26 H10 0.956(19) . ? C27 C28 1.385(3) . ? C27 C30 1.386(2) . ? C28 H1 0.96(2) . ? C29 H5 0.98(2) . ? C29 H6 0.92(2) . ? C29 H7 0.94(2) . ? C30 H3 0.95(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 N1 109.83(12) . . ? C3 N1 O1 104.34(13) . . ? C16 N3 N4 116.93(13) . . ? N3 N4 C19 118.71(13) . . ? N3 N4 H8 123.0(14) . . ? C19 N4 H8 118.2(14) . . ? O3 N5 O2 122.76(13) . . ? O3 N5 C13 118.18(13) . . ? O2 N5 C13 119.04(13) . . ? O5 N6 O4 122.99(14) . . ? O5 N6 C15 118.23(13) . . ? O4 N6 C15 118.74(14) . . ? O1 C1 C2 109.36(14) . . ? O1 C1 C16 114.42(13) . . ? C2 C1 C16 136.01(14) . . ? C1 C2 C3 102.51(13) . . ? C1 C2 C24 131.97(14) . . ? C3 C2 C24 125.42(14) . . ? N1 C3 C2 113.94(15) . . ? N1 C3 C21 117.80(14) . . ? C2 C3 C21 128.25(14) . . ? C25 C13 C19 121.69(14) . . ? C25 C13 N5 116.54(14) . . ? C19 C13 N5 121.76(14) . . ? C25 C15 C26 121.45(15) . . ? C25 C15 N6 119.28(14) . . ? C26 C15 N6 119.25(14) . . ? N3 C16 C1 114.04(14) . . ? N3 C16 C29 125.77(15) . . ? C1 C16 C29 120.09(14) . . ? C26 C17 C19 121.90(15) . . ? C26 C17 H9 121.6(12) . . ? C19 C17 H9 116.5(12) . . ? N4 C19 C17 120.24(14) . . ? N4 C19 C13 123.13(14) . . ? C17 C19 C13 116.62(14) . . ? C24 C20 C30 121.04(15) . . ? C24 C20 H4 121.6(11) . . ? C30 C20 H4 117.3(12) . . ? N2 C21 C3 177.38(18) . . ? C28 C22 C24 120.80(16) . . ? C28 C22 H2 120.8(11) . . ? C24 C22 H2 118.4(11) . . ? C20 C24 C22 118.95(14) . . ? C20 C24 C2 121.08(14) . . ? C22 C24 C2 119.85(14) . . ? C15 C25 C13 118.98(15) . . ? C15 C25 H11 121.1(12) . . ? C13 C25 H11 119.9(12) . . ? C17 C26 C15 119.31(15) . . ? C17 C26 H10 120.9(11) . . ? C15 C26 H10 119.8(11) . . ? C28 C27 C30 121.50(15) . . ? C28 C27 Cl1 118.64(13) . . ? C30 C27 Cl1 119.84(13) . . ? C22 C28 C27 119.07(16) . . ? C22 C28 H1 120.7(12) . . ? C27 C28 H1 120.2(12) . . ? C16 C29 H5 112.4(13) . . ? C16 C29 H6 109.4(14) . . ? H5 C29 H6 105.7(19) . . ? C16 C29 H7 108.9(13) . . ? H5 C29 H7 108.8(18) . . ? H6 C29 H7 111.7(19) . . ? C27 C30 C20 118.63(16) . . ? C27 C30 H3 121.7(12) . . ? C20 C30 H3 119.6(12) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 O1 N1 C3 0.48(17) . . . . ? C16 N3 N4 C19 176.15(13) . . . . ? N1 O1 C1 C2 -1.21(17) . . . . ? N1 O1 C1 C16 174.33(13) . . . . ? O1 C1 C2 C3 1.34(17) . . . . ? C16 C1 C2 C3 -172.81(17) . . . . ? O1 C1 C2 C24 -175.12(15) . . . . ? C16 C1 C2 C24 10.7(3) . . . . ? O1 N1 C3 C2 0.41(18) . . . . ? O1 N1 C3 C21 -178.55(13) . . . . ? C1 C2 C3 N1 -1.11(18) . . . . ? C24 C2 C3 N1 175.66(14) . . . . ? C1 C2 C3 C21 177.72(16) . . . . ? C24 C2 C3 C21 -5.5(3) . . . . ? O3 N5 C13 C25 -12.58(19) . . . . ? O2 N5 C13 C25 165.72(14) . . . . ? O3 N5 C13 C19 167.41(14) . . . . ? O2 N5 C13 C19 -14.3(2) . . . . ? O5 N6 C15 C25 -172.83(15) . . . . ? O4 N6 C15 C25 4.8(2) . . . . ? O5 N6 C15 C26 5.3(2) . . . . ? O4 N6 C15 C26 -177.03(15) . . . . ? N4 N3 C16 C1 175.90(12) . . . . ? N4 N3 C16 C29 -0.4(2) . . . . ? O1 C1 C16 N3 -165.25(13) . . . . ? C2 C1 C16 N3 8.7(3) . . . . ? O1 C1 C16 C29 11.3(2) . . . . ? C2 C1 C16 C29 -174.74(17) . . . . ? N3 N4 C19 C17 -0.7(2) . . . . ? N3 N4 C19 C13 -179.33(13) . . . . ? C26 C17 C19 N4 -179.12(14) . . . . ? C26 C17 C19 C13 -0.4(2) . . . . ? C25 C13 C19 N4 177.15(14) . . . . ? N5 C13 C19 N4 -2.8(2) . . . . ? C25 C13 C19 C17 -1.5(2) . . . . ? N5 C13 C19 C17 178.51(13) . . . . ? N1 C3 C21 N2 75(4) . . . . ? C2 C3 C21 N2 -104(4) . . . . ? C30 C20 C24 C22 -0.4(2) . . . . ? C30 C20 C24 C2 -176.51(14) . . . . ? C28 C22 C24 C20 0.3(2) . . . . ? C28 C22 C24 C2 176.50(15) . . . . ? C1 C2 C24 C20 -141.72(17) . . . . ? C3 C2 C24 C20 42.5(2) . . . . ? C1 C2 C24 C22 42.2(2) . . . . ? C3 C2 C24 C22 -133.59(17) . . . . ? C26 C15 C25 C13 -1.2(2) . . . . ? N6 C15 C25 C13 176.84(13) . . . . ? C19 C13 C25 C15 2.3(2) . . . . ? N5 C13 C25 C15 -177.68(13) . . . . ? C19 C17 C26 C15 1.5(2) . . . . ? C25 C15 C26 C17 -0.6(2) . . . . ? N6 C15 C26 C17 -178.71(14) . . . . ? C24 C22 C28 C27 -0.1(3) . . . . ? C30 C27 C28 C22 0.0(3) . . . . ? Cl1 C27 C28 C22 -178.51(13) . . . . ? C28 C27 C30 C20 -0.1(3) . . . . ? Cl1 C27 C30 C20 178.45(13) . . . . ? C24 C20 C30 C27 0.3(2) . . . . ? #============================================================================== 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 H8 O2 . . . 2.6473(18) 0.86(2) 2.01(2) 130.0(18) no N4 H8 N5 . . . 2.9336(19) 0.86(2) 2.60(2) 104.0(16) 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 #==============================================================================