#------------------------------------------------------------------------------ #$Date: 2025-08-20 15:59:05 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301833 $ #$URL: svn://www.crystallography.net/cod/cif/4/11/65/4116530.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4116530 loop_ _publ_author_name 'Joshua J. Pak' 'Timothy J. R. Weakley' 'Michael M. Haley' _publ_contact_author_address ;Department of Chemistry, University of Oregon, Eugene, OR 97403-1253 USA ; _publ_contact_author_email tweakley@oregon.uoregon.edu _publ_contact_author_fax 01(541)3464643 _publ_contact_author_name 'Dr Timothy J. R. Weakley' _publ_contact_author_phone 01(541)3464620 _publ_section_title ; Stepwise Assembly of Site Specifically Functionalized Dehydrobenzo[18]annulenes ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8182 _journal_page_last 8192 _journal_paper_doi 10.1021/ja991749g _journal_volume 121 _journal_year 1999 _chemical_formula_moiety 'C38 H28 N2 O2 ' _chemical_formula_sum 'C38 H28 N2 O2' _chemical_formula_weight 544.65 _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 9 _symmetry_space_group_name_Hall 'I -2ya' _symmetry_space_group_name_H-M 'I 1 a 1' _cell_angle_alpha 90 _cell_angle_beta 114.464(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.7761(10) _cell_length_b 31.232(4) _cell_length_c 10.954(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 14.8 _cell_measurement_theta_min 12.6 _cell_volume 3044.3(10) _diffrn_ambient_temperature 294 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4 diffractometer' _diffrn_measurement_method \w _diffrn_orient_matrix_UB_11 0.00594 _diffrn_orient_matrix_UB_12 0.03184 _diffrn_orient_matrix_UB_13 0.01047 _diffrn_orient_matrix_UB_21 0.11011 _diffrn_orient_matrix_UB_22 -0.00108 _diffrn_orient_matrix_UB_23 0.02271 _diffrn_orient_matrix_UB_31 -0.02167 _diffrn_orient_matrix_UB_32 0.00318 _diffrn_orient_matrix_UB_33 -0.09712 _diffrn_radiation_detector 'scintillation counter' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_av_sigmaI/netI 0.110 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 3226 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 26.0 _diffrn_reflns_theta_min 2.1 _diffrn_standards_decay_% -1.25 _diffrn_standards_interval_count 300 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_type none _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.188 _exptl_crystal_description plate _exptl_crystal_F_000 1144.00 _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.33 _refine_diff_density_min -0.32 _refine_ls_extinction_coef '3.9(4) \\times 10^-7^' _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_goodness_of_fit_all 1.26 _refine_ls_goodness_of_fit_ref 1.27 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 378 _refine_ls_number_reflns 2964 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.079 _refine_ls_R_factor_gt 0.053 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.098 _refine_ls_wR_factor_ref 0.045 _reflns_number_gt 1873 _reflns_number_total 3045 _reflns_threshold_expression I>\s(I) _cod_data_source_file ja991749g_3.cif _cod_data_source_block C38H28N2O2_isomer_1 _cod_original_cell_volume 3044.2(9) _cod_original_sg_symbol_H-M 'I a ' _cod_original_formula_sum 'C38 H28 N2 O2 ' _cod_database_code 4116530 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2+x,1/2+y,1/2+z '1/2+x, -y, +z' ' +x,1/2-y,1/2+z' 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_adp_type _atom_site_calc_flag O(1) 0.0593 -0.22440(10) 0.0349 0.1082(16) 1.000 Uani d O(2) 0.2544(7) -0.19135(11) 0.1770(6) 0.0933(15) 1.000 Uani d N(1) 0.1284(8) -0.19231(12) 0.0883(6) 0.0699(16) 1.000 Uani d N(2) 0.7970(6) 0.14186(11) 0.5029(5) 0.0588(12) 1.000 Uani d C(1) -0.0925(7) -0.07401(14) -0.0491(6) 0.0454(16) 1.000 Uani d C(2) -0.1670(7) -0.11283(15) -0.0966(6) 0.0541(16) 1.000 Uani d C(3) -0.0967(8) -0.15074(14) -0.0521(7) 0.0597(19) 1.000 Uani d C(4) 0.0492(8) -0.15106(14) 0.0403(6) 0.0485(16) 1.000 Uani d C(5) 0.1285(7) -0.11400(14) 0.0913(6) 0.0482(15) 1.000 Uani d C(6) 0.0568(7) -0.07482(13) 0.0474(6) 0.0428(15) 1.000 Uani d C(7) 0.1332(7) -0.03621(14) 0.1007(6) 0.0483(14) 1.000 Uani d C(8) 0.1957(7) -0.00250(14) 0.1442(6) 0.0522(15) 1.000 Uani d C(9) 0.2670(7) 0.03596(14) 0.1922(6) 0.0492(14) 1.000 Uani d C(10) 0.3327(7) 0.06873(15) 0.2345(6) 0.0462(15) 1.000 Uani d C(11) 0.4111(7) 0.10773(13) 0.2833(6) 0.0406(15) 1.000 Uani d C(12) 0.5619(7) 0.10659(13) 0.3704(6) 0.0449(14) 1.000 Uani d C(13) 0.6477(7) 0.14368(13) 0.4191(6) 0.0438(15) 1.000 Uani d C(14) 0.5733(7) 0.18283(14) 0.3767(6) 0.0519(16) 1.000 Uani d C(15) 0.4249(7) 0.18442(13) 0.2898(6) 0.0514(16) 1.000 Uani d C(16) 0.3397(7) 0.14765(14) 0.2396(6) 0.0449(15) 1.000 Uani d C(17) 0.1874(8) 0.14925(12) 0.1438(7) 0.0525(15) 1.000 Uani d C(18) 0.0597(8) 0.14974(14) 0.0631(7) 0.0548(15) 1.000 Uani d C(19) -0.0855(8) 0.14987(14) -0.0337(7) 0.0536(15) 1.000 Uani d C(20) -0.2106(8) 0.14983(14) -0.1227(7) 0.0530(15) 1.000 Uani d C(21) -0.3581(7) 0.14959(14) -0.2246(6) 0.0464(15) 1.000 Uani d C(22) -0.4357(8) 0.18784(15) -0.2766(7) 0.0583(17) 1.000 Uani d C(23) -0.5781(8) 0.18768(16) -0.3745(7) 0.0641(19) 1.000 Uani d C(24) -0.6472(7) 0.14996(17) -0.4275(6) 0.0619(17) 1.000 Uani d C(25) -0.5772(7) 0.11147(16) -0.3808(7) 0.0607(18) 1.000 Uani d C(26) -0.4309(7) 0.11102(15) -0.2789(6) 0.0487(16) 1.000 Uani d C(27) -0.3559(7) 0.07118(17) -0.2299(6) 0.0546(17) 1.000 Uani d C(28) -0.2963(8) 0.03776(17) -0.1886(6) 0.0588(17) 1.000 Uani d C(29) -0.2256(7) -0.00070(17) -0.1405(6) 0.0582(16) 1.000 Uani d C(30) -0.1654(7) -0.03374(16) -0.0984(6) 0.0563(16) 1.000 Uani d C(31) 0.8694(7) 0.10164(15) 0.5600(7) 0.0657(16) 1.000 Uani d C(32) 0.9326(7) 0.07889(16) 0.4693(7) 0.0907(19) 1.000 Uani d C(33) 1.0306(9) 0.04306(20) 0.5319(9) 0.124(3) 1.000 Uani d C(34) 1.1010(9) 0.0218(2) 0.4498(9) 0.144(3) 1.000 Uani d C(35) 0.8974(7) 0.17879(14) 0.5280(6) 0.0608(14) 1.000 Uani d C(36) 0.9316(7) 0.20055(15) 0.6595(6) 0.0657(16) 1.000 Uani d C(37) 1.0497(7) 0.23475(15) 0.6926(6) 0.0720(17) 1.000 Uani d C(38) 1.0906(7) 0.25409(16) 0.8286(7) 0.0825(19) 1.000 Uani d H(1) -0.2685 -0.1126 -0.1609 0.065 1.000 Uiso c H(2) -0.1484 -0.1769 -0.0851 0.072 1.000 Uiso c H(3) 0.2303 -0.1151 0.1552 0.058 1.000 Uiso c H(4) 0.6090 0.0795 0.3982 0.054 1.000 Uiso c H(5) 0.6270 0.2088 0.4089 0.062 1.000 Uiso c H(6) 0.3784 0.2116 0.2627 0.062 1.000 Uiso c H(7) -0.3877 0.2144 -0.2426 0.070 1.000 Uiso c H(8) -0.6294 0.2140 -0.4062 0.077 1.000 Uiso c H(9) -0.7453 0.1503 -0.4977 0.074 1.000 Uiso c H(10) -0.6273 0.0854 -0.4171 0.073 1.000 Uiso c H(11) 0.9498 0.1072 0.6446 0.079 1.000 Uiso c H(12) 0.7981 0.0834 0.5717 0.079 1.000 Uiso c H(13) 0.8503 0.0687 0.3919 0.109 1.000 Uiso c H(14) 0.9877 0.0993 0.4433 0.109 1.000 Uiso c H(15) 1.1093 0.0531 0.6121 0.149 1.000 Uiso c H(16) 0.9734 0.0221 0.5531 0.149 1.000 Uiso c H(17) 1.1627 -0.0012 0.4995 0.172 1.000 Uiso c H(18) 1.0246 0.0111 0.3694 0.172 1.000 Uiso c H(19) 1.1607 0.0420 0.4287 0.172 1.000 Uiso c H(20) 0.9894 0.1693 0.5271 0.073 1.000 Uiso c H(21) 0.8515 0.1990 0.4580 0.073 1.000 Uiso c H(22) 0.8418 0.2133 0.6560 0.079 1.000 Uiso c H(23) 0.9656 0.1796 0.7284 0.079 1.000 Uiso c H(24) 1.1375 0.2225 0.6900 0.086 1.000 Uiso c H(25) 1.0130 0.2568 0.6272 0.086 1.000 Uiso c H(26) 1.1279 0.2324 0.8951 0.099 1.000 Uiso c H(27) 1.1660 0.2753 0.8449 0.099 1.000 Uiso c H(28) 1.0042 0.2669 0.8322 0.099 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) 0.168(4) 0.034(2) 0.113(4) 0.004(2) 0.049(3) -0.004(2) O(2) 0.102(3) 0.072(3) 0.097(3) 0.031(2) 0.032(3) 0.019(2) N(1) 0.119(4) 0.034(2) 0.071(3) 0.015(3) 0.053(3) 0.011(2) N(2) 0.042(2) 0.055(2) 0.062(3) -0.012(2) 0.004(2) -0.007(2) C(1) 0.052(4) 0.040(3) 0.043(3) -0.002(2) 0.019(3) 0.004(2) C(2) 0.053(3) 0.052(3) 0.047(3) -0.008(3) 0.011(3) -0.005(2) C(3) 0.083(5) 0.040(3) 0.061(4) -0.016(3) 0.034(4) -0.012(3) C(4) 0.068(4) 0.032(3) 0.046(3) 0.003(2) 0.024(3) 0.002(2) C(5) 0.051(3) 0.045(3) 0.047(3) 0.004(2) 0.018(3) 0.000(2) C(6) 0.049(3) 0.037(3) 0.046(3) -0.007(2) 0.022(3) -0.005(2) C(7) 0.055(3) 0.038(2) 0.048(3) -0.003(2) 0.017(2) -0.001(2) C(8) 0.054(3) 0.046(3) 0.051(3) -0.007(2) 0.017(2) -0.004(3) C(9) 0.049(3) 0.046(3) 0.041(3) -0.003(3) 0.007(2) -0.002(2) C(10) 0.048(3) 0.041(3) 0.044(3) -0.006(2) 0.013(2) -0.006(2) C(11) 0.037(3) 0.041(3) 0.042(3) -0.008(2) 0.015(2) -0.008(2) C(12) 0.044(3) 0.039(3) 0.046(3) -0.002(2) 0.013(3) -0.003(2) C(13) 0.041(3) 0.043(3) 0.047(3) -0.006(2) 0.017(2) -0.008(2) C(14) 0.045(3) 0.049(3) 0.052(3) -0.014(2) 0.011(3) -0.012(2) C(15) 0.055(3) 0.040(3) 0.054(3) 0.000(2) 0.017(3) -0.006(2) C(16) 0.040(3) 0.045(3) 0.045(3) -0.001(2) 0.013(2) -0.006(2) C(17) 0.047(3) 0.049(3) 0.059(3) 0.000(2) 0.020(3) -0.001(3) C(18) 0.049(3) 0.056(3) 0.051(3) 0.004(3) 0.012(3) 0.003(2) C(19) 0.049(3) 0.054(3) 0.057(3) 0.007(3) 0.020(3) 0.008(3) C(20) 0.048(3) 0.054(3) 0.050(3) 0.007(3) 0.014(3) 0.010(2) C(21) 0.043(3) 0.049(3) 0.046(3) 0.010(2) 0.016(2) 0.015(2) C(22) 0.049(3) 0.060(3) 0.062(4) 0.006(3) 0.019(3) 0.013(3) C(23) 0.058(4) 0.060(4) 0.071(4) 0.018(3) 0.024(3) 0.018(3) C(24) 0.043(3) 0.082(4) 0.050(3) 0.012(3) 0.009(2) 0.018(3) C(25) 0.055(4) 0.064(4) 0.057(4) 0.004(3) 0.018(3) 0.004(3) C(26) 0.050(3) 0.054(3) 0.038(3) 0.011(3) 0.014(3) 0.010(3) C(27) 0.052(3) 0.058(3) 0.050(3) 0.010(3) 0.018(3) 0.000(3) C(28) 0.060(3) 0.053(3) 0.058(4) 0.009(3) 0.020(3) 0.004(3) C(29) 0.067(4) 0.051(3) 0.050(3) 0.008(3) 0.018(3) -0.002(3) C(30) 0.056(3) 0.050(3) 0.057(4) 0.003(3) 0.018(3) 0.001(3) C(31) 0.051(3) 0.060(3) 0.063(3) 0.002(2) 0.001(3) -0.010(3) C(32) 0.059(3) 0.067(3) 0.113(5) 0.005(3) 0.003(3) -0.010(3) C(33) 0.096(6) 0.106(5) 0.139(7) 0.022(4) 0.018(5) 0.000(5) C(34) 0.089(5) 0.134(6) 0.193(8) 0.006(4) 0.043(5) -0.091(6) C(35) 0.051(3) 0.063(3) 0.063(3) -0.015(2) 0.019(2) -0.012(3) C(36) 0.062(3) 0.068(3) 0.065(3) -0.015(3) 0.024(3) -0.012(3) C(37) 0.063(3) 0.075(3) 0.074(4) -0.027(3) 0.024(3) -0.025(3) C(38) 0.069(4) 0.081(4) 0.080(4) -0.012(3) 0.013(3) -0.027(3) 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 0 152 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 112 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 8 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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 O(1) N(1) O(2) 125.7(5) yes O(1) N(1) C(4) 116.2(5) yes O(2) N(1) C(4) 118.1(5) yes C(13) N(2) C(31) 121.4(3) yes C(13) N(2) C(35) 122.7(4) yes C(31) N(2) C(35) 115.5(4) yes C(2) C(1) C(6) 118.9(5) yes C(2) C(1) C(30) 121.2(5) yes C(6) C(1) C(30) 119.9(5) yes C(1) C(2) C(3) 121.0(5) yes C(1) C(2) H(1) 119.5 no C(3) C(2) H(1) 119.5 no C(2) C(3) C(4) 119.5(5) yes C(2) C(3) H(2) 120.3 no C(4) C(3) H(2) 120.2 no N(1) C(4) C(3) 120.1(5) yes N(1) C(4) C(5) 117.6(5) yes C(3) C(4) C(5) 122.3(5) yes C(4) C(5) C(6) 118.7(5) yes C(4) C(5) H(3) 120.7 no C(6) C(5) H(3) 120.6 no C(1) C(6) C(5) 119.6(4) yes C(1) C(6) C(7) 120.2(5) yes C(5) C(6) C(7) 120.2(5) yes C(6) C(7) C(8) 178.4(5) yes C(7) C(8) C(9) 179.3(6) yes C(8) C(9) C(10) 178.1(5) yes C(9) C(10) C(11) 179.3(5) yes C(10) C(11) C(12) 119.4(4) yes C(10) C(11) C(16) 121.1(4) yes C(12) C(11) C(16) 119.4(4) yes C(11) C(12) C(13) 122.7(4) yes C(11) C(12) H(4) 118.7 no C(13) C(12) H(4) 118.6 no N(2) C(13) C(12) 121.8(4) yes N(2) C(13) C(14) 121.5(4) yes C(12) C(13) C(14) 116.7(4) yes C(13) C(14) C(15) 121.2(4) yes C(13) C(14) H(5) 119.4 no C(15) C(14) H(5) 119.4 no C(14) C(15) C(16) 122.3(4) yes C(14) C(15) H(6) 118.8 no C(16) C(15) H(6) 118.9 no C(11) C(16) C(15) 117.7(4) yes C(11) C(16) C(17) 120.0(4) yes C(15) C(16) C(17) 122.3(4) yes C(16) C(17) C(18) 178.7(5) yes C(17) C(18) C(19) 177.8(6) yes C(18) C(19) C(20) 177.2(5) yes C(19) C(20) C(21) 178.7(6) yes C(20) C(21) C(22) 121.3(5) yes C(20) C(21) C(26) 120.9(4) yes C(22) C(21) C(26) 117.8(5) yes C(21) C(22) C(23) 121.4(5) yes C(21) C(22) H(7) 119.3 no C(23) C(22) H(7) 119.3 no C(22) C(23) C(24) 120.2(5) yes C(22) C(23) H(8) 119.9 no C(24) C(23) H(8) 119.9 no C(23) C(24) C(25) 121.1(5) yes C(23) C(24) H(9) 119.4 no C(25) C(24) H(9) 119.5 no C(24) C(25) C(26) 119.4(5) yes C(24) C(25) H(10) 120.3 no C(26) C(25) H(10) 120.2 no C(21) C(26) C(25) 120.0(4) yes C(21) C(26) C(27) 119.8(4) yes C(25) C(26) C(27) 120.2(5) yes C(26) C(27) C(28) 178.5(6) yes C(27) C(28) C(29) 179.3(6) yes C(28) C(29) C(30) 179.5(6) yes C(1) C(30) C(29) 179.2(6) yes N(2) C(31) C(32) 112.1(5) yes N(2) C(31) H(11) 108.8 no N(2) C(31) H(12) 108.8 no C(32) C(31) H(11) 108.8 no C(32) C(31) H(12) 108.8 no H(11) C(31) H(12) 109.5 no C(31) C(32) C(33) 114.5(6) yes C(31) C(32) H(13) 108.2 no C(31) C(32) H(14) 108.2 no C(33) C(32) H(13) 108.2 no C(33) C(32) H(14) 108.2 no H(13) C(32) H(14) 109.4 no C(32) C(33) C(34) 116.0(7) yes C(32) C(33) H(15) 107.8 no C(32) C(33) H(16) 107.9 no C(34) C(33) H(15) 107.8 no C(34) C(33) H(16) 107.8 no H(15) C(33) H(16) 109.5 no C(33) C(34) H(17) 109.4 no C(33) C(34) H(18) 109.5 no C(33) C(34) H(19) 109.5 no H(17) C(34) H(18) 109.4 no H(17) C(34) H(19) 109.4 no H(18) C(34) H(19) 109.6 no N(2) C(35) C(36) 113.7(4) yes N(2) C(35) H(20) 108.4 no N(2) C(35) H(21) 108.4 no C(36) C(35) H(20) 108.4 no C(36) C(35) H(21) 108.4 no H(20) C(35) H(21) 109.4 no C(35) C(36) C(37) 113.4(4) yes C(35) C(36) H(22) 108.5 no C(35) C(36) H(23) 108.5 no C(37) C(36) H(22) 108.4 no C(37) C(36) H(23) 108.5 no H(22) C(36) H(23) 109.5 no C(36) C(37) C(38) 112.9(4) yes C(36) C(37) H(24) 108.6 no C(36) C(37) H(25) 108.7 no C(38) C(37) H(24) 108.6 no C(38) C(37) H(25) 108.7 no H(24) C(37) H(25) 109.4 no C(37) C(38) H(26) 109.5 no C(37) C(38) H(27) 109.5 no C(37) C(38) H(28) 109.5 no H(26) C(38) H(27) 109.4 no H(26) C(38) H(28) 109.5 no H(27) C(38) H(28) 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) N(1) 1.214(5) yes O(2) N(1) 1.213(5) yes N(1) C(4) 1.483(6) yes N(2) C(13) 1.366(5) yes N(2) C(31) 1.450(6) yes N(2) C(35) 1.465(5) yes C(1) C(2) 1.399(6) yes C(1) C(6) 1.404(5) yes C(1) C(30) 1.436(7) yes C(2) C(3) 1.354(7) yes C(2) H(1) 0.95 no C(3) C(4) 1.365(6) yes C(3) H(2) 0.95 no C(4) C(5) 1.377(7) yes C(5) C(6) 1.393(6) yes C(5) H(3) 0.95 no C(6) C(7) 1.411(6) yes C(7) C(8) 1.211(6) yes C(8) C(9) 1.379(6) yes C(9) C(10) 1.195(5) yes C(10) C(11) 1.420(6) yes C(11) C(12) 1.386(6) yes C(11) C(16) 1.412(6) yes C(12) C(13) 1.400(6) yes C(12) H(4) 0.95 no C(13) C(14) 1.400(6) yes C(14) C(15) 1.367(6) yes C(14) H(5) 0.95 no C(15) C(16) 1.391(6) yes C(15) H(6) 0.95 no C(16) C(17) 1.424(7) yes C(17) C(18) 1.194(6) yes C(18) C(19) 1.376(5) yes C(19) C(20) 1.207(6) yes C(20) C(21) 1.412(6) yes C(21) C(22) 1.403(6) yes C(21) C(26) 1.401(6) yes C(22) C(23) 1.361(7) yes C(22) H(7) 0.95 no C(23) C(24) 1.362(7) yes C(23) H(8) 0.95 no C(24) C(25) 1.373(7) yes C(24) H(9) 0.95 no C(25) C(26) 1.403(6) yes C(25) H(10) 0.95 no C(26) C(27) 1.431(6) yes C(27) C(28) 1.189(6) yes C(28) C(29) 1.377(7) yes C(29) C(30) 1.183(6) yes C(31) C(32) 1.543(8) yes C(31) H(11) 0.95 no C(31) H(12) 0.95 no C(32) C(33) 1.448(7) yes C(32) H(13) 0.95 no C(32) H(14) 0.95 no C(33) C(34) 1.495(10) yes C(33) H(15) 0.95 no C(33) H(16) 0.95 no C(34) H(17) 0.95 no C(34) H(18) 0.95 no C(34) H(19) 0.95 no C(35) C(36) 1.500(6) yes C(35) H(20) 0.95 no C(35) H(21) 0.95 no C(36) C(37) 1.503(6) yes C(36) H(22) 0.95 no C(36) H(23) 0.95 no C(37) C(38) 1.500(6) yes C(37) H(24) 0.95 no C(37) H(25) 0.95 no C(38) H(26) 0.95 no C(38) H(27) 0.95 no C(38) H(28) 0.95 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) C(23) 3.381(6) 3_545 no O(1) C(14) 3.408(6) 3_444 no O(1) C(22) 3.420(6) 3_545 no O(2) C(14) 3.346(7) 2_455 no O(2) C(38) 3.457(7) 3_444 no O(2) C(35) 3.526(7) 2_455 no O(2) C(19) 3.528(7) 2 no O(2) C(13) 3.554(6) 2_455 no N(1) C(14) 3.431(6) 2_455 no N(1) C(15) 3.539(7) 2_455 no N(1) C(20) 3.549(7) 2 no C(1) C(10) 3.478(7) 2_455 no C(2) C(25) 3.568(8) 2 no C(3) C(16) 3.500(7) 2_455 no C(3) C(21) 3.558(7) 2 no C(3) C(17) 3.580(8) 2_455 no C(4) C(21) 3.379(7) 2 no C(4) C(20) 3.490(8) 2 no C(4) C(16) 3.560(7) 2_455 no C(4) C(15) 3.575(6) 2_455 no C(5) C(12) 3.387(7) 2_455 no C(5) C(20) 3.503(7) 2 no C(5) C(11) 3.561(7) 2_455 no C(6) C(27) 3.481(7) 2 no C(6) C(10) 3.571(7) 2_455 no C(6) C(11) 3.579(6) 2_455 no C(7) C(28) 3.511(7) 2 no C(8) C(29) 3.509(6) 2 no C(9) C(30) 3.510(7) 2 no C(12) C(25) 3.517(6) 1_656 no C(16) C(24) 3.596(8) 1_656 no C(20) C(36) 3.589(7) 1_454 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 O(1) N(1) C(4) C(3) 4.3(6) no O(1) N(1) C(4) C(5) -175.0(5) no O(2) N(1) C(4) C(3) -175.1(4) no O(2) N(1) C(4) C(5) 5.6(7) no N(1) C(4) C(3) C(2) -179.0(5) no N(1) C(4) C(5) C(6) 179.8(4) no N(2) C(13) C(12) C(11) -178.7(5) no N(2) C(13) C(14) C(15) 178.1(5) no N(2) C(31) C(32) C(33) 168.7(4) no N(2) C(35) C(36) C(37) 172.6(4) no C(1) C(2) C(3) C(4) -0.1(8) no C(1) C(6) C(5) C(4) -1.4(7) no C(1) C(6) C(7) C(8) -5(19) no C(1) C(30) C(29) C(28) 147(48) no C(2) C(1) C(6) C(5) 1.6(5) no C(2) C(1) C(6) C(7) -177.8(5) no C(2) C(1) C(30) C(29) -60(45) no C(2) C(3) C(4) C(5) 0.3(7) no C(3) C(2) C(1) C(6) -0.9(7) no C(3) C(2) C(1) C(30) 178.4(5) no C(3) C(4) C(5) C(6) 0.4(7) no C(4) C(5) C(6) C(7) 178.0(4) no C(5) C(6) C(1) C(30) -177.7(5) no C(5) C(6) C(7) C(8) 176(19) no C(6) C(1) C(30) C(29) 119(45) no C(6) C(7) C(8) C(9) -70(49) no C(7) C(6) C(1) C(30) 2.9(5) no C(7) C(8) C(9) C(10) -75(44) no C(8) C(9) C(10) C(11) 73(46) no C(9) C(10) C(11) C(12) -98(41) no C(9) C(10) C(11) C(16) 79(41) no C(10) C(11) C(12) C(13) 177.8(5) no C(10) C(11) C(16) C(15) -178.6(4) no C(10) C(11) C(16) C(17) -0.9(8) no C(11) C(12) C(13) C(14) 0.7(7) no C(11) C(16) C(15) C(14) 1.0(8) no C(11) C(16) C(17) C(18) -8(28) no C(12) C(11) C(16) C(15) -1.6(7) no C(12) C(11) C(16) C(17) 176.2(5) no C(12) C(13) N(2) C(31) -8.4(7) no C(12) C(13) N(2) C(35) 164.0(4) no C(12) C(13) C(14) C(15) -1.3(7) no C(13) N(2) C(31) C(32) 89.4(5) no C(13) N(2) C(35) C(36) 102.0(5) no C(13) C(12) C(11) C(16) 0.8(7) no C(13) C(14) C(15) C(16) 0.5(8) no C(14) C(13) N(2) C(31) 172.2(5) no C(14) C(13) N(2) C(35) -15.4(7) no C(14) C(15) C(16) C(17) -176.7(5) no C(15) C(16) C(17) C(18) 169(27) no C(16) C(17) C(18) C(19) -67(35) no C(17) C(18) C(19) C(20) -9(24) no C(18) C(19) C(20) C(21) 165(17) no C(19) C(20) C(21) C(22) 99(22) no C(19) C(20) C(21) C(26) -82(22) no C(20) C(21) C(22) C(23) -179.8(5) no C(20) C(21) C(26) C(25) -179.6(5) no C(20) C(21) C(26) C(27) 0.7(8) no C(21) C(22) C(23) C(24) -2.1(9) no C(21) C(26) C(25) C(24) 0.8(8) no C(21) C(26) C(27) C(28) 126(21) no C(22) C(21) C(26) C(25) -0.8(8) no C(22) C(21) C(26) C(27) 179.5(5) no C(22) C(23) C(24) C(25) 2.1(9) no C(23) C(22) C(21) C(26) 1.4(9) no C(23) C(24) C(25) C(26) -1.4(9) no C(24) C(25) C(26) C(27) -179.5(5) no C(25) C(26) C(27) C(28) -54(21) no C(26) C(27) C(28) C(29) -158(36) no C(27) C(28) C(29) C(30) 122(67) no C(31) N(2) C(35) C(36) -85.2(5) no C(31) C(32) C(33) C(34) -176.6(5) no C(32) C(31) N(2) C(35) -83.5(5) no C(35) C(36) C(37) C(38) -175.9(4) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 15400413