Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 182 _audit_creation_date 'Mon Jan 15 11:28:21 2001' _audit_creation_method 'by teXsan' _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 ' Yozo Miura' _publ_contact_author_address ; Department of Applied Chemistry, Faculty of Engineering, Oska City University, Sumiyoshi-ku, Osaka 558-8585, Japan ; _publ_contact_author_email 'miura@a-chem.eng.osaka-cu.ac.jp> ' _publ_contact_author_fax ' +81-6-6605-2769' _publ_contact_author_phone ' +81-6-6605-2798 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Chem. Commun' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #--------------------------------------------------------------------------- #-- # TITLE AND AUTHOR LIST _publ_section_title ; First isolation of N-alkoxyaminyl radicals ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Miura, Yozo' 'Tomimura, Tatsuya' _publ_section_synopsis ; ENTER SYNOPSIS ; #--------------------------------------------------------------------------- #-- # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; The structure was solved by direct method and expanded using Fourier techniques. The non-hydrogen atoms were refined anisotropically. Hydrogen atoms were included but not refined. ; #--------------------------------------------------------------------------- #-- data_anph _database_code_CSD 159014 #--------------------------------------------------------------------------- #-- # CHEMICAL DATA _chemical_formula_sum 'C26 H30 N O ' _chemical_formula_moiety 'C26 H30 N O ' _chemical_formula_weight 372.53 _chemical_melting_point 114.5-116.0 degree #--------------------------------------------------------------------------- #-- # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pbca' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z _cell_length_a 36.9243(9) _cell_length_b 11.2495(3) _cell_length_c 10.9599(3) _cell_angle_alpha 89 _cell_angle_beta 89 _cell_angle_gamma 90 _cell_volume 4552.5(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 22212 _cell_measurement_theta_min 1.9 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #--------------------------------------------------------------------------- #-- _exptl_crystal_description 'platelet' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.087 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.065 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.822 _exptl_absorpt_correction_T_max 0.987 #--------------------------------------------------------------------------- #-- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13507 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9799 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9799 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 #--------------------------------------------------------------------------- #-- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). 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^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5112 _reflns_number_gt 2310 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.1157 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2310 _refine_ls_number_parameters 253 _refine_ls_goodness_of_fit_ref 1.567 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0003 _refine_diff_density_max 0.28 _refine_diff_density_min -0.17 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #--------------------------------------------------------------------------- #-- # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O(1) O 0.09253(4) 0.2799(1) 0.5630(2) 0.0678(6) Uani 1.00 d . . . N(1) N 0.08312(5) 0.1638(2) 0.5752(2) 0.0499(6) Uani 1.00 d . . . C(1) C 0.11041(5) 0.0997(2) 0.6282(2) 0.0433(6) Uani 1.00 d . . . C(2) C 0.14315(6) 0.1482(2) 0.6783(2) 0.0443(6) Uani 1.00 d . . . C(3) C 0.16754(6) 0.0725(2) 0.7331(2) 0.0510(7) Uani 1.00 d . . . C(4) C 0.16142(6) -0.0494(2) 0.7455(2) 0.0484(7) Uani 1.00 d . . . C(5) C 0.12957(6) -0.0950(2) 0.6955(2) 0.0506(7) Uani 1.00 d . . . C(6) C 0.10386(6) -0.0268(2) 0.6362(2) 0.0478(7) Uani 1.00 d . . . C(7) C 0.15320(6) 0.2773(2) 0.6822(2) 0.0449(6) Uani 1.00 d . . . C(8) C 0.17310(7) 0.3299(2) 0.5894(2) 0.0593(8) Uani 1.00 d . . . C(9) C 0.18457(7) 0.4465(2) 0.5990(3) 0.0691(9) Uani 1.00 d . . . C(10) C 0.17664(7) 0.5118(2) 0.7012(3) 0.0716(9) Uani 1.00 d . . . C(11) C 0.15728(8) 0.4605(2) 0.7944(3) 0.0709(9) Uani 1.00 d . . . C(12) C 0.14567(6) 0.3440(2) 0.7849(2) 0.0584(8) Uani 1.00 d . . . C(13) C 0.18732(6) -0.1257(2) 0.8122(2) 0.0514(7) Uani 1.00 d . . . C(14) C 0.22443(7) -0.1107(2) 0.8010(3) 0.0729(9) Uani 1.00 d . . . C(15) C 0.24819(8) -0.1796(3) 0.8678(4) 0.099(1) Uani 1.00 d . . . C(16) C 0.23523(9) -0.2639(3) 0.9480(4) 0.098(1) Uani 1.00 d . . . C(17) C 0.19885(9) -0.2800(2) 0.9600(3) 0.077(1) Uani 1.00 d . . . C(18) C 0.17508(6) -0.2127(2) 0.8923(2) 0.0592(8) Uani 1.00 d . . . C(19) C 0.06975(6) -0.0862(2) 0.5816(2) 0.0580(7) Uani 1.00 d . . . C(20) C 0.03535(7) -0.0374(2) 0.6430(3) 0.0704(9) Uani 1.00 d . . . C(21) C 0.07012(8) -0.2210(2) 0.6005(4) 0.091(1) Uani 1.00 d . . . C(22) C 0.06810(8) -0.0646(3) 0.4434(3) 0.0773(10) Uani 1.00 d . . . C(23) C 0.06274(7) 0.3546(2) 0.5186(2) 0.0596(8) Uani 1.00 d . . . C(24) C 0.04782(8) 0.3027(3) 0.4023(3) 0.084(1) Uani 1.00 d . . . C(25) C 0.0827(1) 0.4704(3) 0.4896(4) 0.110(1) Uani 1.00 d . . . C(26) C 0.0350(1) 0.3625(4) 0.6155(3) 0.128(2) Uani 1.00 d . . . H(1) H 0.1893 0.0987 0.7681 0.0440 Uiso 1.00 calc . . . H(2) H 0.1243 -0.1827 0.7040 0.0632 Uiso 1.00 calc . . . H(3) H 0.1781 0.2804 0.5097 0.0803 Uiso 1.00 calc . . . H(4) H 0.1985 0.4779 0.5335 0.0771 Uiso 1.00 calc . . . H(5) H 0.1850 0.5911 0.7041 0.0767 Uiso 1.00 calc . . . H(6) H 0.1513 0.5079 0.8662 0.0917 Uiso 1.00 calc . . . H(7) H 0.1315 0.3064 0.8538 0.0687 Uiso 1.00 calc . . . H(8) H 0.2326 -0.0500 0.7466 0.0814 Uiso 1.00 calc . . . H(9) H 0.2741 -0.1705 0.8550 0.1310 Uiso 1.00 calc . . . H(10) H 0.2522 -0.3027 1.0033 0.1092 Uiso 1.00 calc . . . H(11) H 0.1885 -0.3417 1.0104 0.0832 Uiso 1.00 calc . . . H(12) H 0.1503 -0.2225 0.8982 0.0652 Uiso 1.00 calc . . . H(13) H 0.0319 0.0478 0.6286 0.0989 Uiso 1.00 calc . . . H(14) H 0.0159 -0.0785 0.6049 0.0725 Uiso 1.00 calc . . . H(15) H 0.0367 -0.0528 0.7358 0.1121 Uiso 1.00 calc . . . H(16) H 0.0505 -0.2505 0.5670 0.1011 Uiso 1.00 calc . . . H(17) H 0.0930 -0.2582 0.5571 0.1246 Uiso 1.00 calc . . . H(18) H 0.0697 -0.2389 0.6840 0.1137 Uiso 1.00 calc . . . H(19) H 0.0674 0.0219 0.4235 0.0903 Uiso 1.00 calc . . . H(20) H 0.0903 -0.0973 0.3998 0.1163 Uiso 1.00 calc . . . H(21) H 0.0470 -0.0983 0.4121 0.0973 Uiso 1.00 calc . . . H(22) H 0.0301 0.3551 0.3701 0.0768 Uiso 1.00 calc . . . H(23) H 0.0731 0.3016 0.3434 0.1878 Uiso 1.00 calc . . . H(24) H 0.0392 0.2131 0.4142 0.1616 Uiso 1.00 calc . . . H(25) H 0.0874 0.4996 0.5827 0.1758 Uiso 1.00 calc . . . H(26) H 0.1014 0.4363 0.4123 0.2898 Uiso 1.00 calc . . . H(27) H 0.0667 0.5279 0.4530 0.1223 Uiso 1.00 calc . . . H(28) H 0.0528 0.4312 0.6714 0.1846 Uiso 1.00 calc . . . H(29) H 0.0156 0.4171 0.5913 0.1273 Uiso 1.00 calc . . . H(30) H 0.0229 0.2844 0.6311 0.1665 Uiso 1.00 calc . . . 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) 0.060(1) 0.0418(10) 0.102(1) 0.0027(7) -0.0264(9) 0.0028(9) N(1) 0.049(1) 0.041(1) 0.060(1) 0.0011(8) -0.0028(9) 0.0005(8) C(1) 0.039(1) 0.040(1) 0.051(1) 0.0010(9) 0.0017(10) -0.0014(10) C(2) 0.043(1) 0.039(1) 0.051(1) 0.0000(10) 0.0025(10) -0.0025(10) C(3) 0.040(1) 0.046(1) 0.068(2) -0.0019(10) -0.005(1) 0.000(1) C(4) 0.042(1) 0.043(1) 0.060(1) 0.004(1) 0.000(1) 0.000(1) C(5) 0.050(1) 0.036(1) 0.066(1) -0.002(1) 0.000(1) 0.000(1) C(6) 0.044(1) 0.041(1) 0.058(1) 0.0005(10) 0.000(1) -0.004(1) C(7) 0.037(1) 0.039(1) 0.059(1) 0.0020(9) -0.0024(10) 0.000(1) C(8) 0.065(2) 0.051(1) 0.062(2) -0.003(1) 0.008(1) 0.000(1) C(9) 0.071(2) 0.056(2) 0.081(2) -0.007(1) 0.012(1) 0.013(1) C(10) 0.070(2) 0.042(1) 0.102(2) -0.008(1) 0.002(2) -0.005(1) C(11) 0.074(2) 0.055(2) 0.084(2) -0.008(1) 0.011(1) -0.019(1) C(12) 0.059(2) 0.052(1) 0.064(2) -0.008(1) 0.007(1) -0.005(1) C(13) 0.048(1) 0.044(1) 0.063(1) 0.004(1) -0.003(1) -0.003(1) C(14) 0.049(2) 0.073(2) 0.097(2) 0.008(1) 0.000(1) 0.024(2) C(15) 0.052(2) 0.104(3) 0.140(3) 0.015(2) -0.007(2) 0.037(2) C(16) 0.078(2) 0.090(2) 0.125(3) 0.012(2) -0.027(2) 0.038(2) C(17) 0.081(2) 0.065(2) 0.085(2) -0.002(1) -0.009(2) 0.020(2) C(18) 0.052(2) 0.053(1) 0.073(2) 0.000(1) -0.005(1) 0.005(1) C(19) 0.049(1) 0.046(1) 0.079(2) -0.006(1) -0.007(1) -0.007(1) C(20) 0.047(1) 0.073(2) 0.090(2) -0.013(1) -0.001(1) -0.009(1) C(21) 0.070(2) 0.055(2) 0.148(3) -0.015(1) -0.028(2) -0.009(2) C(22) 0.072(2) 0.085(2) 0.075(2) -0.008(2) -0.012(1) -0.022(2) C(23) 0.061(2) 0.049(1) 0.069(2) 0.016(1) -0.011(1) 0.002(1) C(24) 0.093(2) 0.080(2) 0.080(2) 0.009(2) -0.030(2) 0.009(2) C(25) 0.125(3) 0.053(2) 0.151(3) 0.007(2) -0.053(2) 0.013(2) C(26) 0.138(3) 0.150(4) 0.097(3) 0.090(3) 0.032(2) 0.036(2) #--------------------------------------------------------------------------- #-- _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #--------------------------------------------------------------------------- #-- _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) N(1) 1.358(2) . . yes O(1) C(23) 1.468(3) . . yes N(1) C(1) 1.368(3) . . yes C(1) C(2) 1.435(3) . . yes C(1) C(6) 1.446(3) . . yes C(2) C(3) 1.377(3) . . yes C(2) C(7) 1.500(3) . . yes C(3) C(4) 1.396(3) . . yes C(4) C(5) 1.396(3) . . yes C(4) C(13) 1.479(3) . . yes C(5) C(6) 1.383(3) . . yes C(6) C(19) 1.546(3) . . yes C(7) C(8) 1.387(3) . . yes C(7) C(12) 1.382(3) . . yes C(8) C(9) 1.382(4) . . yes C(9) C(10) 1.371(4) . . yes C(10) C(11) 1.373(4) . . yes C(11) C(12) 1.383(3) . . yes C(13) C(14) 1.386(3) . . yes C(13) C(18) 1.390(3) . . yes C(14) C(15) 1.381(4) . . yes C(15) C(16) 1.379(5) . . yes C(16) C(17) 1.362(4) . . yes C(17) C(18) 1.376(4) . . yes C(19) C(20) 1.539(4) . . yes C(19) C(21) 1.530(4) . . yes C(19) C(22) 1.536(4) . . yes C(23) C(24) 1.506(4) . . yes C(23) C(25) 1.529(4) . . yes C(23) C(26) 1.479(4) . . yes C(3) H(1) 0.937 . . no C(5) H(2) 1.010 . . no C(8) H(3) 1.052 . . no C(9) H(4) 0.952 . . no C(10) H(5) 0.944 . . no C(11) H(6) 0.976 . . no C(12) H(7) 1.011 . . no C(14) H(8) 0.956 . . no C(15) H(9) 0.974 . . no C(16) H(10) 0.976 . . no C(17) H(11) 0.966 . . no C(18) H(12) 0.925 . . no C(20) H(13) 0.980 . . no C(20) H(14) 0.951 . . no C(20) H(15) 1.033 . . no C(21) H(16) 0.877 . . no C(21) H(17) 1.057 . . no C(21) H(18) 0.938 . . no C(22) H(19) 0.997 . . no C(22) H(20) 1.018 . . no C(22) H(21) 0.933 . . no C(24) H(22) 0.949 . . no C(24) H(23) 1.134 . . no C(24) H(24) 1.065 . . no C(25) H(25) 1.086 . . no C(25) H(26) 1.160 . . no C(25) H(27) 0.963 . . no C(26) H(28) 1.186 . . no C(26) H(29) 0.980 . . no C(26) H(30) 1.001 . . 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 N(1) O(1) C(23) 113.1(2) . 1_555 1_555 yes O(1) N(1) C(1) 111.1(2) . 1_555 1_555 yes N(1) C(1) C(2) 125.6(2) . 1_555 1_555 yes N(1) C(1) C(6) 114.9(2) . 1_555 1_555 yes C(2) C(1) C(6) 119.4(2) . 1_555 1_555 yes C(1) C(2) C(3) 118.9(2) . 1_555 1_555 yes C(1) C(2) C(7) 126.0(2) . 1_555 1_555 yes C(3) C(2) C(7) 115.1(2) . 1_555 1_555 yes C(2) C(3) C(4) 122.9(2) . 1_555 1_555 yes C(3) C(4) C(5) 117.4(2) . 1_555 1_555 yes C(3) C(4) C(13) 120.9(2) . 1_555 1_555 yes C(5) C(4) C(13) 121.7(2) . 1_555 1_555 yes C(4) C(5) C(6) 124.0(2) . 1_555 1_555 yes C(1) C(6) C(5) 117.4(2) . 1_555 1_555 yes C(1) C(6) C(19) 122.6(2) . 1_555 1_555 yes C(5) C(6) C(19) 120.1(2) . 1_555 1_555 yes C(2) C(7) C(8) 121.6(2) . 1_555 1_555 yes C(2) C(7) C(12) 119.9(2) . 1_555 1_555 yes C(8) C(7) C(12) 118.2(2) . 1_555 1_555 yes C(7) C(8) C(9) 120.8(2) . 1_555 1_555 yes C(8) C(9) C(10) 120.3(2) . 1_555 1_555 yes C(9) C(10) C(11) 119.6(2) . 1_555 1_555 yes C(10) C(11) C(12) 120.3(2) . 1_555 1_555 yes C(7) C(12) C(11) 120.9(2) . 1_555 1_555 yes C(4) C(13) C(14) 121.6(2) . 1_555 1_555 yes C(4) C(13) C(18) 120.7(2) . 1_555 1_555 yes C(14) C(13) C(18) 117.6(2) . 1_555 1_555 yes C(13) C(14) C(15) 120.8(3) . 1_555 1_555 yes C(14) C(15) C(16) 120.2(3) . 1_555 1_555 yes C(15) C(16) C(17) 119.7(3) . 1_555 1_555 yes C(16) C(17) C(18) 120.3(3) . 1_555 1_555 yes C(13) C(18) C(17) 121.4(2) . 1_555 1_555 yes C(6) C(19) C(20) 110.4(2) . 1_555 1_555 yes C(6) C(19) C(21) 111.7(2) . 1_555 1_555 yes C(6) C(19) C(22) 110.2(2) . 1_555 1_555 yes C(20) C(19) C(21) 107.6(2) . 1_555 1_555 yes C(20) C(19) C(22) 110.0(2) . 1_555 1_555 yes C(21) C(19) C(22) 106.9(2) . 1_555 1_555 yes O(1) C(23) C(24) 109.4(2) . 1_555 1_555 yes O(1) C(23) C(25) 101.3(2) . 1_555 1_555 yes O(1) C(23) C(26) 108.4(2) . 1_555 1_555 yes C(24) C(23) C(25) 109.4(3) . 1_555 1_555 yes C(24) C(23) C(26) 112.2(3) . 1_555 1_555 yes C(25) C(23) C(26) 115.6(3) . 1_555 1_555 yes C(2) C(3) H(1) 123.00 . 1_555 1_555 no C(4) C(3) H(1) 114.03 . 1_555 1_555 no C(4) C(5) H(2) 119.08 . 1_555 1_555 no C(6) C(5) H(2) 116.93 . 1_555 1_555 no C(7) C(8) H(3) 118.37 . 1_555 1_555 no C(9) C(8) H(3) 120.79 . 1_555 1_555 no C(8) C(9) H(4) 117.45 . 1_555 1_555 no C(10) C(9) H(4) 122.18 . 1_555 1_555 no C(9) C(10) H(5) 117.70 . 1_555 1_555 no C(11) C(10) H(5) 122.73 . 1_555 1_555 no C(10) C(11) H(6) 119.18 . 1_555 1_555 no C(12) C(11) H(6) 120.55 . 1_555 1_555 no C(7) C(12) H(7) 119.04 . 1_555 1_555 no C(11) C(12) H(7) 120.10 . 1_555 1_555 no C(13) C(14) H(8) 117.06 . 1_555 1_555 no C(15) C(14) H(8) 122.08 . 1_555 1_555 no C(14) C(15) H(9) 119.33 . 1_555 1_555 no C(16) C(15) H(9) 120.39 . 1_555 1_555 no C(15) C(16) H(10) 118.65 . 1_555 1_555 no C(17) C(16) H(10) 121.09 . 1_555 1_555 no C(16) C(17) H(11) 122.68 . 1_555 1_555 no C(18) C(17) H(11) 116.89 . 1_555 1_555 no C(13) C(18) H(12) 116.77 . 1_555 1_555 no C(17) C(18) H(12) 121.87 . 1_555 1_555 no C(19) C(20) H(13) 112.76 . 1_555 1_555 no C(19) C(20) H(14) 104.99 . 1_555 1_555 no C(19) C(20) H(15) 109.34 . 1_555 1_555 no H(13) C(20) H(14) 107.74 . 1_555 1_555 no H(13) C(20) H(15) 109.23 . 1_555 1_555 no H(14) C(20) H(15) 112.79 . 1_555 1_555 no C(19) C(21) H(16) 108.18 . 1_555 1_555 no C(19) C(21) H(17) 109.79 . 1_555 1_555 no C(19) C(21) H(18) 110.15 . 1_555 1_555 no H(16) C(21) H(17) 108.82 . 1_555 1_555 no H(16) C(21) H(18) 108.33 . 1_555 1_555 no H(17) C(21) H(18) 111.49 . 1_555 1_555 no C(19) C(22) H(19) 111.76 . 1_555 1_555 no C(19) C(22) H(20) 111.89 . 1_555 1_555 no C(19) C(22) H(21) 109.33 . 1_555 1_555 no H(19) C(22) H(20) 105.75 . 1_555 1_555 no H(19) C(22) H(21) 107.21 . 1_555 1_555 no H(20) C(22) H(21) 110.77 . 1_555 1_555 no C(23) C(24) H(22) 109.00 . 1_555 1_555 no C(23) C(24) H(23) 100.69 . 1_555 1_555 no C(23) C(24) H(24) 111.95 . 1_555 1_555 no H(22) C(24) H(23) 111.10 . 1_555 1_555 no H(22) C(24) H(24) 115.34 . 1_555 1_555 no H(23) C(24) H(24) 107.79 . 1_555 1_555 no C(23) C(25) H(25) 98.03 . 1_555 1_555 no C(23) C(25) H(26) 98.99 . 1_555 1_555 no C(23) C(25) H(27) 111.31 . 1_555 1_555 no H(25) C(25) H(26) 133.72 . 1_555 1_555 no H(25) C(25) H(27) 106.70 . 1_555 1_555 no H(26) C(25) H(27) 106.47 . 1_555 1_555 no C(23) C(26) H(28) 91.45 . 1_555 1_555 no C(23) C(26) H(29) 110.48 . 1_555 1_555 no C(23) C(26) H(30) 112.39 . 1_555 1_555 no H(28) C(26) H(29) 97.85 . 1_555 1_555 no H(28) C(26) H(30) 137.05 . 1_555 1_555 no H(29) C(26) H(30) 105.64 . 1_555 1_555 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O(1) N(1) C(1) C(2) 6.8(3) 1_555 1_555 1_555 1_555 yes O(1) N(1) C(1) C(6) -175.4(2) 1_555 1_555 1_555 1_555 yes N(1) O(1) C(23) C(24) -53.6(3) 1_555 1_555 1_555 1_555 yes N(1) O(1) C(23) C(25) -169.1(2) 1_555 1_555 1_555 1_555 yes N(1) O(1) C(23) C(26) 68.9(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 177.5(2) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(7) 0.4(3) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(6) C(5) -176.3(2) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(6) C(19) 3.7(3) 1_555 1_555 1_555 1_555 yes C(1) N(1) O(1) C(23) -173.9(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -1.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(7) C(8) -91.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(7) C(12) 94.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -1.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(19) C(20) -61.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(19) C(21) 178.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(19) C(22) 60.0(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 1.6(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(19) -178.4(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(13) -175.9(2) 1_555 1_555 1_555 1_555 yes C(2) C(7) C(8) C(9) -174.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(7) C(12) C(11) 174.8(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -0.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(7) C(8) 91.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(7) C(12) -82.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -0.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(13) C(14) -40.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(13) C(18) 137.4(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) 175.4(2) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(19) 178.8(2) 1_555 1_555 1_555 1_555 yes C(4) C(13) C(14) C(15) 177.3(3) 1_555 1_555 1_555 1_555 yes C(4) C(13) C(18) C(17) -176.4(2) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(13) C(14) 141.6(2) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(13) C(18) -40.9(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(19) C(20) 118.3(2) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(19) C(21) -1.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(19) C(22) -120.0(2) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(7) -177.2(2) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(13) 177.6(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 0.5(4) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) -0.1(4) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) 0.8(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 0.2(4) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) -1.0(4) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -0.4(4) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -0.7(5) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(17) C(16) -1.1(5) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(18) C(17) 1.2(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 0.8(6) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) -0.3(4) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0.1(5) 1_555 1_555 1_555 1_555 yes #--------------------------------------------------------------------------- #-- 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 #--------------------------------------------------------------------------- #--