# data for compound 2 data_A_TEXRAY.INF_file_is_not_p #------------------------------------------------------------------------------ data_compound_2 _audit_creation_date '19103-02-04' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' ENTER CONTACT NAME HERE' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Sheldrick, G.M. (1985). In: "Crystallographic Computing 3" (Eds G.M. Sheldrick, C. Kruger and R. Goddard) Oxford University Press, pp. 175-189. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; SHELXS86 (Sheldrick, 1985) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 7.1557(9) _cell_length_b 7.5846(9) _cell_length_c 36.427(4) _cell_angle_alpha 90.005(2) _cell_angle_beta 90.002(2) _cell_angle_gamma 89.940(2) _cell_volume 1977.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 273.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'unknown' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.00 _exptl_crystal_size_mid 0.00 _exptl_crystal_size_min 0.00 _exptl_crystal_density_diffrn 1.445 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 430.25 _chemical_formula_analytical ? _chemical_formula_sum 'C10 H10 N10 O10 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 880.00 _exptl_absorpt_coefficient_mu 0.130 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'unknown' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 13331 _reflns_number_total 3931 _reflns_number_gt 4114 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.05357 _diffrn_reflns_av_sigmaI/netI 0.060 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 28.30 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 40 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 40 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 40 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 40 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(1) 0.4606(3) 2.0085(3) 0.01616(5) 0.0362(6) 1.000 . Uani d ? O(2) 0.5740(3) 2.0244(2) 0.07333(6) 0.0347(6) 1.000 . Uani d ? O(3) 0.3721(3) 1.6619(3) 0.02432(6) 0.0374(6) 1.000 . Uani d ? O(4) 0.7670(2) 1.6580(3) 0.04287(6) 0.0359(6) 1.000 . Uani d ? O(5) 0.6321(3) 1.3447(3) 0.05706(6) 0.0389(6) 1.000 . Uani d ? O(6) 0.4353(2) 1.4434(2) 0.10056(5) 0.0347(6) 1.000 . Uani d ? N(1) 0.0375(3) 1.1434(4) 0.02774(7) 0.0450(8) 1.000 . Uani d ? N(2) 0.1732(3) 1.2286(3) 0.07674(7) 0.0353(7) 1.000 . Uani d ? C(1) 0.4975(3) 1.9414(4) 0.04573(8) 0.0272(7) 1.000 . Uani d ? C(2) 0.4502(4) 1.7524(4) 0.05469(8) 0.0272(7) 1.000 . Uani d ? C(3) 0.6175(4) 1.6515(4) 0.06870(8) 0.0268(7) 1.000 . Uani d ? C(4) 0.5562(4) 1.4635(3) 0.07645(8) 0.0285(7) 1.000 . Uani d ? C(5) 0.0264(4) 1.0065(4) 0.05212(9) 0.0385(9) 1.000 . Uani d ? C(6) 0.1467(4) 0.9719(4) 0.11839(8) 0.0350(8) 1.000 . Uani d ? C(7) 0.0788(4) 0.7853(4) 0.1241(1) 0.046(1) 1.000 . Uani d ? C(8) -0.0125(4) 0.9326(4) 0.14496(9) 0.044(1) 1.000 . Uani d ? C(9) 0.0225(4) 0.9517(5) 0.1837(1) 0.052(1) 1.000 . Uani d ? C(10) 0.0581(5) 0.9694(6) 0.2148(1) 0.066(1) 1.000 . Uani d ? C(11) 0.1102(6) 0.9958(7) 0.2540(1) 0.088(2) 1.000 . Uani d ? C(12) 0.2753(6) 0.8942(7) 0.2649(1) 0.089(2) 1.000 . Uani d ? C(13) 0.3474(7) 0.9174(7) 0.3042(1) 0.080(2) 1.000 . Uani d ? C(14) 0.4249(8) 1.0948(8) 0.3100(2) 0.128(2) 1.000 . Uani d ? C(15) 0.1856(8) 0.8999(7) 0.3317(1) 0.112(2) 1.000 . Uani d ? C(16) 0.483(1) 0.778(1) 0.3117(2) 0.222(4) 1.000 . Uani d ? C(17) 0.1120(4) 1.0591(4) 0.08328(8) 0.0303(8) 1.000 . Uani d ? C(19) 0.1299(4) 1.2767(4) 0.04316(9) 0.042(1) 1.000 . Uani d ? H(1) 0.3582 1.7512 0.0736 0.034 1.000 . Uiso c ? H(2) 0.6597 1.7040 0.0907 0.034 1.000 . Uiso c ? H(3) -0.0323 0.8966 0.0479 0.048 1.000 . Uiso c ? H(4) 0.2636 0.9963 0.1295 0.046 1.000 . Uiso c ? H(5) 0.0110 0.7296 0.1052 0.056 1.000 . Uiso c ? H(6) 0.1551 0.7043 0.1365 0.056 1.000 . Uiso c ? H(7) -0.1335 0.9651 0.1371 0.056 1.000 . Uiso c ? H(8) 0.1358 1.1193 0.2577 0.098 1.000 . Uiso c ? H(9) 0.0074 0.9639 0.2691 0.098 1.000 . Uiso c ? H(10) 0.2441 0.7727 0.2621 0.106 1.000 . Uiso c ? H(11) 0.3730 0.9226 0.2481 0.106 1.000 . Uiso c ? H(12) 0.4650 1.1082 0.3353 0.152 1.000 . Uiso c ? H(13) 0.5297 1.1187 0.2948 0.152 1.000 . Uiso c ? H(14) 0.3316 1.1834 0.3056 0.152 1.000 . Uiso c ? H(15) 0.2361 0.9093 0.3554 0.146 1.000 . Uiso c ? H(16) 0.0973 0.9827 0.3264 0.146 1.000 . Uiso c ? H(17) 0.1384 0.7820 0.3281 0.146 1.000 . Uiso c ? H(18) 0.4293 0.6644 0.3086 0.266 1.000 . Uiso c ? H(19) 0.5885 0.7828 0.2936 0.266 1.000 . Uiso c ? H(20) 0.5387 0.7871 0.3350 0.266 1.000 . Uiso c ? H(21) 0.1591 1.3833 0.0317 0.052 1.000 . Uiso c ? H(22) 0.2570 1.3249 0.0915 0.055 1.000 . Uiso c ? H(23) 0.0059 1.1338 0.0000 0.055 1.000 . Uiso c ? H(24) 0.3277 1.7651 0.0043 0.055 1.000 . Uiso c ? H(25) 0.7590 1.5307 0.0403 0.055 1.000 . Uiso c ? H(26) 0.5904 2.1465 0.0686 0.055 1.000 . Uiso c ? 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 O(1) 0.043(1) 0.033(1) 0.032(1) -0.004(1) 0.0002(9) 0.007(1) O(2) 0.044(1) 0.021(1) 0.038(1) -0.0026(9) -0.0050(9) 0.000(1) O(3) 0.045(1) 0.029(1) 0.039(1) -0.005(1) -0.013(1) 0.002(1) O(4) 0.037(1) 0.024(1) 0.046(1) -0.0050(9) 0.010(1) 0.001(1) O(5) 0.051(1) 0.020(1) 0.046(1) -0.004(1) 0.008(1) -0.002(1) O(6) 0.042(1) 0.031(1) 0.031(1) -0.011(1) 0.001(1) 0.0023(9) N(1) 0.034(1) 0.070(2) 0.031(2) 0.005(1) -0.004(1) 0.001(2) N(2) 0.037(1) 0.036(1) 0.033(1) -0.004(1) -0.003(1) 0.002(1) C(1) 0.025(1) 0.024(1) 0.033(2) -0.001(1) 0.005(1) -0.002(1) C(2) 0.029(1) 0.024(1) 0.028(2) -0.003(1) 0.002(1) 0.001(1) C(3) 0.029(1) 0.020(1) 0.031(2) -0.005(1) 0.003(1) -0.001(1) C(4) 0.034(1) 0.021(1) 0.030(2) -0.003(1) -0.008(1) 0.001(1) C(5) 0.033(2) 0.044(2) 0.039(2) -0.009(1) 0.002(1) -0.003(2) C(6) 0.033(1) 0.040(2) 0.033(2) -0.006(1) -0.003(1) 0.004(1) C(7) 0.050(2) 0.037(2) 0.050(2) -0.003(2) 0.007(2) 0.005(2) C(8) 0.046(2) 0.052(2) 0.035(2) -0.003(2) 0.007(1) 0.006(2) C(9) 0.054(2) 0.062(2) 0.041(2) 0.002(2) 0.011(2) 0.007(2) C(10) 0.069(2) 0.091(3) 0.037(2) 0.009(2) 0.006(2) 0.003(2) C(11) 0.096(3) 0.128(4) 0.040(2) 0.007(3) 0.004(2) 0.000(3) C(12) 0.120(4) 0.103(4) 0.045(3) 0.037(3) -0.013(3) -0.008(3) C(13) 0.101(3) 0.098(4) 0.042(2) 0.028(3) -0.013(2) -0.017(3) C(14) 0.151(5) 0.152(5) 0.081(4) -0.055(4) -0.027(4) 0.028(4) C(15) 0.169(5) 0.121(5) 0.047(3) -0.027(4) -0.025(3) 0.006(3) C(16) 0.301(9) 0.257(8) 0.107(5) 0.215(7) -0.121(6) -0.091(6) C(17) 0.028(1) 0.030(2) 0.033(2) -0.004(1) 0.004(1) -0.001(1) C(19) 0.036(2) 0.050(2) 0.041(2) 0.000(2) 0.002(2) 0.011(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4114 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0510 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_all 0.0452 _refine_ls_wR_factor_ref 0.0452 _refine_ls_goodness_of_fit_all 2.204 _refine_ls_goodness_of_fit_ref 2.204 _refine_ls_shift/esd_max 0.1143 _refine_ls_shift/esd_mean 0.5255 _refine_diff_density_min -0.30 _refine_diff_density_max 0.35 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O(1) C(1) 1.217(5) . . yes O(2) C(1) 1.301(5) . . yes O(3) C(2) 1.423(5) . . yes O(4) C(3) 1.429(5) . . yes O(5) C(4) 1.259(5) . . yes O(6) C(4) 1.250(5) . . yes N(1) C(5) 1.373(6) . . yes N(1) C(19) 1.345(6) . . yes N(2) C(17) 1.388(6) . . yes N(2) C(19) 1.325(6) . . yes C(1) C(2) 1.537(5) . . yes C(2) C(3) 1.513(6) . . yes C(2) H(1) 1.00 . . no C(3) C(4) 1.532(6) . . yes C(3) H(2) 1.00 . . no C(5) C(17) 1.360(6) . . yes C(5) H(3) 0.97 . . no C(6) C(7) 1.488(7) . . yes C(6) C(8) 1.532(7) . . yes C(6) C(17) 1.475(6) . . yes C(6) H(4) 0.98 . . no C(7) C(8) 1.484(7) . . yes C(7) H(5) 0.98 . . no C(7) H(6) 0.98 . . no C(8) C(9) 1.446(7) . . yes C(8) H(7) 0.98 . . no C(9) C(10) 1.155(7) . . yes C(10) C(11) 1.484(7) . . yes C(11) C(12) 1.479(9) . . yes C(11) H(8) 0.96 . . no C(11) H(9) 1.00 . . no C(12) C(13) 1.537(8) . . yes C(12) H(10) 0.99 . . no C(12) H(11) 0.96 . . no C(13) C(14) 1.47(1) . . yes C(13) C(15) 1.51(1) . . yes C(13) C(16) 1.47(1) . . yes C(14) H(12) 0.97 . . no C(14) H(13) 0.94 . . no C(14) H(14) 0.94 . . no C(15) H(15) 0.96 . . no C(15) H(16) 0.98 . . no C(15) H(17) 0.97 . . no C(16) H(18) 0.99 . . no C(16) H(19) 0.94 . . no C(16) H(20) 0.99 . . no C(19) H(21) 1.00 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(5) N(1) C(19) 106.8(4) . . . yes C(17) N(2) C(19) 107.2(4) . . . yes O(1) C(1) O(2) 125.8(4) . . . yes O(1) C(1) C(2) 121.1(4) . . . yes O(2) C(1) C(2) 113.0(4) . . . yes O(3) C(2) C(1) 111.4(4) . . . yes O(3) C(2) C(3) 110.3(4) . . . yes O(3) C(2) H(1) 108.2 . . . no C(1) C(2) C(3) 111.1(4) . . . yes C(1) C(2) H(1) 107.9 . . . no C(3) C(2) H(1) 107.9 . . . no O(4) C(3) C(2) 111.5(3) . . . yes O(4) C(3) C(4) 111.0(4) . . . yes O(4) C(3) H(2) 109.5 . . . no C(2) C(3) C(4) 107.4(4) . . . yes C(2) C(3) H(2) 109.1 . . . no C(4) C(3) H(2) 108.3 . . . no O(5) C(4) O(6) 127.9(4) . . . yes O(5) C(4) C(3) 116.0(4) . . . yes O(6) C(4) C(3) 116.1(4) . . . yes N(1) C(5) C(17) 108.1(4) . . . yes N(1) C(5) H(3) 123.3 . . . no C(17) C(5) H(3) 128.5 . . . no C(7) C(6) C(8) 58.8(3) . . . yes C(7) C(6) C(17) 120.1(4) . . . yes C(7) C(6) H(4) 114.2 . . . no C(8) C(6) C(17) 121.3(4) . . . yes C(8) C(6) H(4) 112.1 . . . no C(17) C(6) H(4) 117.3 . . . no C(6) C(7) C(8) 62.1(3) . . . yes C(6) C(7) H(5) 118.8 . . . no C(6) C(7) H(6) 121.9 . . . no C(8) C(7) H(5) 124.5 . . . no C(8) C(7) H(6) 120.8 . . . no H(5) C(7) H(6) 104.8 . . . no C(6) C(8) C(7) 59.1(3) . . . yes C(6) C(8) C(9) 118.5(5) . . . yes C(6) C(8) H(7) 111.4 . . . no C(7) C(8) C(9) 120.5(5) . . . yes C(7) C(8) H(7) 113.5 . . . no C(9) C(8) H(7) 119.4 . . . no C(8) C(9) C(10) 176.9(7) . . . yes C(9) C(10) C(11) 178.0(8) . . . yes C(10) C(11) C(12) 112.2(6) . . . yes C(10) C(11) H(8) 115.5 . . . no C(10) C(11) H(9) 111.9 . . . no C(12) C(11) H(8) 106.4 . . . no C(12) C(11) H(9) 105.4 . . . no H(8) C(11) H(9) 104.7 . . . no C(11) C(12) C(13) 117.4(6) . . . yes C(11) C(12) H(10) 108.3 . . . no C(11) C(12) H(11) 107.8 . . . no C(13) C(12) H(10) 108.6 . . . no C(13) C(12) H(11) 108.9 . . . no H(10) C(12) H(11) 105.3 . . . no C(12) C(13) C(14) 113.4(7) . . . yes C(12) C(13) C(15) 109.4(7) . . . yes C(12) C(13) C(16) 107.9(7) . . . yes C(14) C(13) C(15) 105.5(7) . . . yes C(14) C(13) C(16) 113.1(9) . . . yes C(15) C(13) C(16) 107.3(8) . . . yes C(13) C(14) H(12) 110.3 . . . no C(13) C(14) H(13) 108.3 . . . no C(13) C(14) H(14) 110.1 . . . no H(12) C(14) H(13) 108.4 . . . no H(12) C(14) H(14) 108.6 . . . no H(13) C(14) H(14) 111.1 . . . no C(13) C(15) H(15) 115.2 . . . no C(13) C(15) H(16) 111.3 . . . no C(13) C(15) H(17) 111.6 . . . no H(15) C(15) H(16) 106.1 . . . no H(15) C(15) H(17) 107.1 . . . no H(16) C(15) H(17) 104.9 . . . no C(13) C(16) H(18) 111.5 . . . no C(13) C(16) H(19) 113.4 . . . no C(13) C(16) H(20) 113.9 . . . no H(18) C(16) H(19) 107.0 . . . no H(18) C(16) H(20) 103.2 . . . no H(19) C(16) H(20) 107.0 . . . no N(2) C(17) C(5) 107.2(4) . . . yes N(2) C(17) C(6) 121.0(4) . . . yes C(5) C(17) C(6) 131.8(5) . . . yes N(1) C(19) N(2) 110.7(5) . . . yes N(1) C(19) H(21) 122.5 . . . no N(2) C(19) H(21) 126.7 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) O(4) 2.826(4) . 3_465 no O(1) C(19) 2.971(6) . 3_575 no O(1) N(1) 3.128(5) . 3_575 no O(1) O(5) 3.205(4) . 1_565 no O(1) N(1) 3.233(5) . . no O(1) C(19) 3.272(6) . . no O(1) C(5) 3.383(6) . . no O(1) N(2) 3.469(5) . . no O(1) O(3) 3.515(4) . 3_565 no O(1) C(17) 3.521(5) . . no O(2) O(5) 2.521(4) . 1_565 no O(2) N(2) 3.259(5) . . no O(2) C(4) 3.312(5) . 1_565 no O(2) C(5) 3.316(6) . 1_655 no O(2) C(17) 3.344(6) . . no O(2) O(6) 3.465(4) . 1_565 no O(2) C(6) 3.506(6) . . no O(3) O(4) 2.869(4) . 3_465 no O(3) N(1) 3.185(5) . 3_565 no O(3) C(5) 3.236(6) . 3_565 no O(3) C(19) 3.495(6) . 1_545 no O(4) C(5) 3.264(6) . 1_655 no O(5) N(1) 3.131(5) . 3_565 no O(5) C(1) 3.215(5) . 1_545 no O(5) N(1) 3.447(5) . 1_645 no O(5) N(2) 3.463(5) . 1_545 no O(6) N(2) 2.600(5) . 1_545 no O(6) C(19) 3.287(6) . 1_545 no O(6) C(16) 3.495(9) . 4_645 no O(6) C(14) 3.588(8) . 4_645 no N(2) C(4) 3.241(6) . 1_565 no N(2) C(1) 3.375(6) . . no C(1) C(17) 3.205(6) . . no C(1) C(5) 3.425(7) . . no C(2) C(17) 3.521(6) . . no C(2) C(6) 3.581(6) . . no C(4) C(19) 3.582(7) . 1_545 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O(1) C(1) C(2) O(3) . . . . 3.8(6) no O(1) C(1) C(2) C(3) . . . . 127.1(5) no O(2) C(1) C(2) O(3) . . . . -177.9(4) no O(2) C(1) C(2) C(3) . . . . -54.6(5) no O(3) C(2) C(3) O(4) . . . . 66.3(4) no O(3) C(2) C(3) C(4) . . . . -55.5(5) no O(4) C(3) C(2) C(1) . . . . -57.7(5) no O(4) C(3) C(4) O(5) . . . . -5.6(6) no O(4) C(3) C(4) O(6) . . . . 175.3(4) no O(5) C(4) C(3) C(2) . . . . 116.5(4) no O(6) C(4) C(3) C(2) . . . . -62.5(5) no N(1) C(5) C(17) N(2) . . . . 0.5(6) no N(1) C(5) C(17) C(6) . . . . -178.3(5) no N(1) C(19) N(2) C(17) . . . . 1.2(6) no N(2) C(17) C(6) C(7) . . . . -180.0(4) no N(2) C(17) C(6) C(8) . . . . 110.4(5) no N(2) C(19) N(1) C(5) . . . . -0.9(6) no C(1) C(2) C(3) C(4) . . . . -179.5(4) no C(5) C(17) N(2) C(19) . . . . -1.0(5) no C(5) C(17) C(6) C(7) . . . . -1.3(8) no C(5) C(17) C(6) C(8) . . . . -70.9(8) no C(6) C(7) C(8) C(9) . . . . -107.1(6) no C(6) C(8) C(9) C(10) . . . . 2.4(1) no C(6) C(17) N(2) C(19) . . . . 178.0(4) no C(7) C(6) C(8) C(9) . . . . 110.4(6) no C(7) C(8) C(6) C(17) . . . . 108.6(6) no C(7) C(8) C(9) C(10) . . . . 71.5(1) no C(8) C(7) C(6) C(17) . . . . -110.6(5) no C(8) C(9) C(10) C(11) . . . . 20.7(3) no C(9) C(8) C(6) C(17) . . . . -141.0(5) no C(9) C(10) C(11) C(12) . . . . -78.3(2) no C(10) C(11) C(12) C(13) . . . . 176.3(7) no C(11) C(12) C(13) C(14) . . . . -66(1) no C(11) C(12) C(13) C(15) . . . . 52(1) no C(11) C(12) C(13) C(16) . . . . 168.3(9) no C(17) C(5) N(1) C(19) . . . . 0.2(6) no #------------------------------------------------------------------------------