#------------------------------------------------------------------------------ #$Date: 2015-01-23 14:30:19 +0200 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/50/00/3500016.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_3500016 loop_ _publ_author_name 'John P Rappai' _publ_section_title ; Acta ; _journal_name_full 'Personal communication to COD' _journal_year 2014 _chemical_formula_moiety 'C36 H25 N O3' _chemical_formula_sum 'C36 H25 N O3' _chemical_formula_weight 519.57 _chemical_melting_point 483 _chemical_name_common Unknown _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 109.668(4) _cell_angle_beta 106.720(4) _cell_angle_gamma 104.309(4) _cell_formula_units_Z 2 _cell_length_a 10.990(2) _cell_length_b 11.410(3) _cell_length_c 13.062(3) _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.00 _cell_volume 1365.5(5) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0412 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 14311 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.02 _diffrn_reflns_theta_min 1.81 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.9764 _exptl_absorpt_correction_T_min 0.9611 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'sadabs v2008/1' _exptl_crystal_colour YELLOW _exptl_crystal_density_diffrn 1.264 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 544 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.177 _refine_diff_density_min -0.141 _refine_diff_density_rms 0.028 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_extinction_coef 0.0044(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 462 _refine_ls_number_reflns 5348 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0802 _refine_ls_R_factor_gt 0.0447 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0193P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0986 _refine_ls_wR_factor_ref 0.1099 _reflns_number_gt 3455 _reflns_number_total 5348 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file CDBA_edd_2.cif _[local]_cod_data_source_block 17 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 1365.6(5) _cod_database_code 3500016 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 O1 O 0.53327(10) 0.15086(11) 0.04571(9) 0.0535(3) Uani 1 1 d O2 O 0.75025(10) 0.13437(11) 0.29362(9) 0.0533(3) Uani 1 1 d O3 O 0.73306(12) 0.02488(13) 0.10255(11) 0.0602(3) Uani 1 1 d N1 N 0.54012(14) 0.42178(14) 0.33739(13) 0.0576(4) Uani 1 1 d C22 C 0.59028(14) 0.15313(15) 0.14253(14) 0.0435(4) Uani 1 1 d C18 C 0.29854(16) 0.06923(19) 0.19699(15) 0.0501(4) Uani 1 1 d C19 C 0.41814(14) 0.18088(16) 0.24130(13) 0.0425(4) Uani 1 1 d C21 C 0.54737(14) 0.16503(15) 0.23733(13) 0.0423(4) Uani 1 1 d C14 C 0.41650(16) 0.30882(17) 0.29028(14) 0.0501(4) Uani 1 1 d C31 C 0.84420(15) 0.26273(18) 0.20034(16) 0.0537(4) Uani 1 1 d C25 C 0.65124(15) 0.15396(16) 0.43475(14) 0.0462(4) Uani 1 1 d C24 C 0.64413(15) 0.15272(15) 0.32119(13) 0.0442(4) Uani 1 1 d C15 C 0.2990(2) 0.3220(2) 0.30303(19) 0.0649(5) Uani 1 1 d C17 C 0.17821(16) 0.0813(2) 0.20481(16) 0.0576(5) Uani 1 1 d C23 C 0.73083(15) 0.14014(17) 0.18001(14) 0.0477(4) Uani 1 1 d C13 C 0.55240(16) 0.50026(16) 0.28737(15) 0.0519(4) Uani 1 1 d C12 C 0.45870(17) 0.50042(17) 0.17934(15) 0.0535(4) Uani 1 1 d C26 C 0.60441(19) 0.2365(2) 0.50488(16) 0.0616(5) Uani 1 1 d C1 C 0.68126(18) 0.61825(16) 0.33504(16) 0.0559(4) Uani 1 1 d C7 C 0.52765(19) 0.61279(18) 0.16747(16) 0.0591(5) Uani 1 1 d C16 C 0.1825(2) 0.2098(2) 0.26083(18) 0.0652(5) Uani 1 1 d C30 C 0.70332(19) 0.0703(2) 0.47331(17) 0.0622(5) Uani 1 1 d C6 C 0.66729(19) 0.68426(17) 0.26276(16) 0.0584(5) Uani 1 1 d C8 C 0.4642(3) 0.6418(3) 0.0767(2) 0.0759(6) Uani 1 1 d C10 C 0.2648(2) 0.4427(3) 0.0036(2) 0.0797(6) Uani 1 1 d C20 C 0.0486(2) -0.0406(3) 0.1549(3) 0.0875(7) Uani 1 1 d C29 C 0.7053(2) 0.0678(2) 0.57888(19) 0.0746(6) Uani 1 1 d C11 C 0.3271(2) 0.4134(2) 0.09555(18) 0.0663(5) Uani 1 1 d C28 C 0.6587(2) 0.1492(2) 0.64675(19) 0.0742(6) Uani 1 1 d C27 C 0.6090(2) 0.2337(2) 0.61087(18) 0.0748(6) Uani 1 1 d C5 C 0.7777(3) 0.7943(2) 0.2855(2) 0.0755(6) Uani 1 1 d C36 C 0.88157(19) 0.2614(3) 0.1086(2) 0.0777(6) Uani 1 1 d C9 C 0.3327(3) 0.5562(3) -0.0041(2) 0.0848(7) Uani 1 1 d C2 C 0.8025(2) 0.6632(2) 0.4326(2) 0.0723(6) Uani 1 1 d C3 C 0.9122(3) 0.7740(2) 0.4551(2) 0.0851(7) Uani 1 1 d C32 C 0.9053(2) 0.3775(2) 0.3042(2) 0.0874(7) Uani 1 1 d C4 C 0.8996(3) 0.8366(2) 0.3817(2) 0.0848(7) Uani 1 1 d C34 C 1.0404(3) 0.4852(3) 0.2238(4) 0.1055(10) Uani 1 1 d C35 C 0.9790(2) 0.3726(3) 0.1205(3) 0.1000(8) Uani 1 1 d C33 C 1.0036(3) 0.4893(3) 0.3155(3) 0.1127(10) Uani 1 1 d H16 H 0.1030(19) 0.2194(17) 0.2694(15) 0.075(6) Uiso 1 1 d H18 H 0.3001(15) -0.0204(16) 0.1587(13) 0.051(5) Uiso 1 1 d H15 H 0.3007(18) 0.4096(19) 0.3403(16) 0.075(6) Uiso 1 1 d H11 H 0.2810(17) 0.3337(18) 0.0990(15) 0.067(5) Uiso 1 1 d H26 H 0.5743(19) 0.3020(19) 0.4792(16) 0.084(6) Uiso 1 1 d H5 H 0.7632(19) 0.838(2) 0.2335(17) 0.082(6) Uiso 1 1 d H28 H 0.6590(19) 0.1448(19) 0.7220(18) 0.093(6) Uiso 1 1 d H8 H 0.5144(19) 0.721(2) 0.0701(16) 0.082(6) Uiso 1 1 d H29 H 0.740(2) 0.003(2) 0.5999(18) 0.099(7) Uiso 1 1 d H20B H 0.061(3) -0.120(3) 0.162(2) 0.136(11) Uiso 1 1 d H10 H 0.173(2) 0.3793(19) -0.0549(17) 0.079(6) Uiso 1 1 d H4 H 0.979(2) 0.913(2) 0.3980(18) 0.101(7) Uiso 1 1 d H30 H 0.7361(18) 0.0140(18) 0.4242(16) 0.074(6) Uiso 1 1 d H9 H 0.286(2) 0.570(2) -0.0692(19) 0.096(7) Uiso 1 1 d H3A H 0.648(2) -0.038(2) 0.0540(17) 0.085(7) Uiso 1 1 d H34 H 1.100(3) 0.558(3) 0.226(2) 0.123(9) Uiso 1 1 d H20A H -0.004(3) -0.074(3) 0.075(3) 0.156(13) Uiso 1 1 d H36 H 0.841(2) 0.179(2) 0.036(2) 0.100(8) Uiso 1 1 d H20C H -0.006(3) -0.023(3) 0.198(3) 0.158(12) Uiso 1 1 d H2 H 0.8051(19) 0.619(2) 0.4821(17) 0.088(7) Uiso 1 1 d H27 H 0.578(2) 0.295(2) 0.6609(19) 0.107(8) Uiso 1 1 d H35 H 1.004(3) 0.366(3) 0.045(2) 0.136(9) Uiso 1 1 d H32 H 0.877(2) 0.379(2) 0.364(2) 0.108(9) Uiso 1 1 d H3 H 1.003(2) 0.811(2) 0.528(2) 0.117(8) Uiso 1 1 d H33 H 1.043(3) 0.562(3) 0.385(2) 0.118(10) 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 O1 0.0446(6) 0.0721(8) 0.0564(7) 0.0406(6) 0.0214(5) 0.0235(6) O2 0.0396(6) 0.0838(8) 0.0556(7) 0.0405(6) 0.0240(5) 0.0341(6) O3 0.0428(7) 0.0721(9) 0.0640(8) 0.0240(7) 0.0215(6) 0.0280(7) N1 0.0568(9) 0.0572(9) 0.0753(10) 0.0392(8) 0.0308(8) 0.0288(8) C22 0.0351(8) 0.0515(9) 0.0495(9) 0.0288(8) 0.0170(7) 0.0165(7) C18 0.0421(9) 0.0611(11) 0.0594(11) 0.0356(9) 0.0234(8) 0.0231(9) C19 0.0367(8) 0.0580(10) 0.0501(9) 0.0353(8) 0.0223(7) 0.0237(8) C21 0.0342(8) 0.0525(9) 0.0491(9) 0.0284(8) 0.0190(7) 0.0191(7) C14 0.0463(9) 0.0624(11) 0.0637(11) 0.0420(9) 0.0277(8) 0.0287(9) C31 0.0325(8) 0.0714(12) 0.0640(11) 0.0341(10) 0.0208(8) 0.0229(8) C25 0.0388(8) 0.0544(10) 0.0483(9) 0.0270(8) 0.0165(7) 0.0172(8) C24 0.0368(8) 0.0514(9) 0.0509(9) 0.0260(8) 0.0204(7) 0.0189(7) C15 0.0628(12) 0.0761(14) 0.0908(15) 0.0503(12) 0.0451(11) 0.0457(12) C17 0.0406(9) 0.0844(14) 0.0693(12) 0.0516(11) 0.0270(8) 0.0268(9) C23 0.0379(9) 0.0674(11) 0.0485(9) 0.0299(9) 0.0217(7) 0.0255(8) C13 0.0561(10) 0.0519(10) 0.0630(11) 0.0290(9) 0.0328(9) 0.0293(9) C12 0.0557(11) 0.0625(11) 0.0635(11) 0.0354(9) 0.0356(9) 0.0315(9) C26 0.0700(12) 0.0728(12) 0.0566(11) 0.0352(10) 0.0288(9) 0.0370(11) C1 0.0608(11) 0.0476(10) 0.0662(12) 0.0239(9) 0.0330(10) 0.0244(9) C7 0.0742(12) 0.0648(11) 0.0720(12) 0.0416(10) 0.0482(10) 0.0413(10) C16 0.0510(11) 0.0969(16) 0.0887(14) 0.0606(13) 0.0444(11) 0.0458(12) C30 0.0670(12) 0.0743(13) 0.0647(12) 0.0415(11) 0.0287(10) 0.0396(11) C6 0.0682(12) 0.0491(10) 0.0713(12) 0.0275(9) 0.0415(10) 0.0264(9) C8 0.0891(16) 0.0934(16) 0.0939(16) 0.0645(14) 0.0582(14) 0.0532(14) C10 0.0598(13) 0.125(2) 0.0760(14) 0.0570(15) 0.0345(12) 0.0423(14) C20 0.0448(12) 0.108(2) 0.113(2) 0.0589(18) 0.0348(14) 0.0162(13) C29 0.0862(15) 0.0875(15) 0.0723(14) 0.0554(13) 0.0306(12) 0.0411(13) C11 0.0593(12) 0.0845(15) 0.0746(13) 0.0454(12) 0.0377(11) 0.0308(11) C28 0.0770(14) 0.0939(16) 0.0605(13) 0.0466(13) 0.0292(11) 0.0272(12) C27 0.0851(14) 0.0930(16) 0.0604(13) 0.0371(12) 0.0369(11) 0.0422(13) C5 0.0972(17) 0.0536(12) 0.0884(16) 0.0313(12) 0.0562(15) 0.0267(12) C36 0.0448(11) 0.1099(19) 0.0761(15) 0.0464(15) 0.0283(11) 0.0138(12) C9 0.0861(17) 0.135(2) 0.0929(17) 0.0817(17) 0.0542(15) 0.0690(17) C2 0.0699(14) 0.0646(13) 0.0760(14) 0.0283(12) 0.0286(12) 0.0206(11) C3 0.0750(15) 0.0675(14) 0.0851(16) 0.0165(13) 0.0286(13) 0.0124(12) C32 0.0733(15) 0.0776(16) 0.0945(18) 0.0209(14) 0.0433(14) 0.0153(13) C4 0.0861(17) 0.0530(13) 0.0917(17) 0.0130(13) 0.0443(15) 0.0064(12) C34 0.0539(15) 0.105(2) 0.175(3) 0.083(2) 0.0512(19) 0.0222(15) C35 0.0565(14) 0.137(3) 0.116(2) 0.077(2) 0.0382(15) 0.0184(16) C33 0.0815(18) 0.0762(19) 0.144(3) 0.021(2) 0.0469(19) 0.0088(15) 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C24 O2 C23 108.20(10) C13 N1 C14 120.61(14) O1 C22 C21 130.52(13) O1 C22 C23 122.09(13) C21 C22 C23 107.39(12) C19 C18 C17 121.94(17) C18 C19 C14 119.19(14) C18 C19 C21 120.84(14) C14 C19 C21 119.96(13) C24 C21 C22 106.83(13) C24 C21 C19 126.55(13) C22 C21 C19 126.55(13) C15 C14 C19 119.22(16) C15 C14 N1 121.90(16) C19 C14 N1 118.52(13) C32 C31 C36 118.6(2) C32 C31 C23 122.39(18) C36 C31 C23 118.87(17) C26 C25 C30 118.93(16) C26 C25 C24 120.97(15) C30 C25 C24 120.10(16) O2 C24 C21 114.69(13) O2 C24 C25 114.76(12) C21 C24 C25 130.54(14) C16 C15 C14 120.37(19) C16 C17 C18 117.37(17) C16 C17 C20 121.20(19) C18 C17 C20 121.4(2) O3 C23 O2 108.97(12) O3 C23 C31 110.50(13) O2 C23 C31 109.20(13) O3 C23 C22 113.75(13) O2 C23 C22 102.66(11) C31 C23 C22 111.39(13) N1 C13 C1 121.28(15) N1 C13 C12 133.08(16) C1 C13 C12 105.63(14) C11 C12 C7 119.63(17) C11 C12 C13 132.57(16) C7 C12 C13 107.79(15) C27 C26 C25 120.02(19) C2 C1 C6 121.09(18) C2 C1 C13 129.67(17) C6 C1 C13 109.23(16) C8 C7 C12 120.96(19) C8 C7 C6 129.83(18) C12 C7 C6 109.21(15) C15 C16 C17 121.68(17) C29 C30 C25 120.1(2) C5 C6 C1 120.08(19) C5 C6 C7 131.78(19) C1 C6 C7 108.09(15) C9 C8 C7 118.7(2) C9 C10 C11 120.6(2) C28 C29 C30 120.4(2) C12 C11 C10 118.8(2) C29 C28 C27 120.2(2) C28 C27 C26 120.4(2) C4 C5 C6 118.4(2) C31 C36 C35 121.2(3) C8 C9 C10 121.3(2) C1 C2 C3 118.4(2) C4 C3 C2 120.5(2) C31 C32 C33 119.8(3) C3 C4 C5 121.6(2) C35 C34 C33 119.8(3) C34 C35 C36 120.0(3) C34 C33 C32 120.6(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C22 1.2276(17) O2 C24 1.3584(17) O2 C23 1.4637(18) O3 C23 1.3742(19) N1 C13 1.277(2) N1 C14 1.416(2) C22 C21 1.424(2) C22 C23 1.541(2) C18 C19 1.387(2) C18 C17 1.392(2) C19 C14 1.390(2) C19 C21 1.489(2) C21 C24 1.363(2) C14 C15 1.386(2) C31 C32 1.361(3) C31 C36 1.371(3) C31 C23 1.509(2) C25 C26 1.386(2) C25 C30 1.386(2) C25 C24 1.458(2) C15 C16 1.375(3) C17 C16 1.382(3) C17 C20 1.505(3) C13 C1 1.480(2) C13 C12 1.489(2) C12 C11 1.387(2) C12 C7 1.401(2) C26 C27 1.382(3) C1 C2 1.381(3) C1 C6 1.391(2) C7 C8 1.380(3) C7 C6 1.473(3) C30 C29 1.383(3) C6 C5 1.388(3) C8 C9 1.373(3) C10 C9 1.378(3) C10 C11 1.391(3) C29 C28 1.361(3) C28 C27 1.366(3) C5 C4 1.382(3) C36 C35 1.371(3) C2 C3 1.390(3) C3 C4 1.372(3) C32 C33 1.385(4) C34 C35 1.345(4) C34 C33 1.360(4) 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 C17 C18 C19 C14 -2.9(2) C17 C18 C19 C21 176.86(14) O1 C22 C21 C24 175.84(16) C23 C22 C21 C24 -3.29(17) O1 C22 C21 C19 -1.3(3) C23 C22 C21 C19 179.52(14) C18 C19 C21 C24 -87.9(2) C14 C19 C21 C24 91.83(19) C18 C19 C21 C22 88.73(19) C14 C19 C21 C22 -91.52(19) C18 C19 C14 C15 5.5(2) C21 C19 C14 C15 -174.26(14) C18 C19 C14 N1 178.70(13) C21 C19 C14 N1 -1.1(2) C13 N1 C14 C15 -74.6(2) C13 N1 C14 C19 112.34(17) C23 O2 C24 C21 2.80(17) C23 O2 C24 C25 -178.10(13) C22 C21 C24 O2 0.43(18) C19 C21 C24 O2 177.62(14) C22 C21 C24 C25 -178.50(16) C19 C21 C24 C25 -1.3(3) C26 C25 C24 O2 145.04(15) C30 C25 C24 O2 -36.0(2) C26 C25 C24 C21 -36.0(3) C30 C25 C24 C21 142.91(18) C19 C14 C15 C16 -4.1(3) N1 C14 C15 C16 -177.07(16) C19 C18 C17 C16 -1.2(2) C19 C18 C17 C20 179.16(19) C24 O2 C23 O3 -125.36(13) C24 O2 C23 C31 113.85(13) C24 O2 C23 C22 -4.45(15) C32 C31 C23 O3 -150.29(18) C36 C31 C23 O3 33.6(2) C32 C31 C23 O2 -30.4(2) C36 C31 C23 O2 153.46(16) C32 C31 C23 C22 82.2(2) C36 C31 C23 C22 -93.86(19) O1 C22 C23 O3 -56.9(2) C21 C22 C23 O3 122.29(14) O1 C22 C23 O2 -174.51(13) C21 C22 C23 O2 4.72(16) O1 C22 C23 C31 68.75(19) C21 C22 C23 C31 -112.03(15) C14 N1 C13 C1 -179.59(14) C14 N1 C13 C12 -1.0(3) N1 C13 C12 C11 -1.4(3) C1 C13 C12 C11 177.37(18) N1 C13 C12 C7 179.81(17) C1 C13 C12 C7 -1.42(17) C30 C25 C26 C27 -0.5(3) C24 C25 C26 C27 178.42(16) N1 C13 C1 C2 0.3(3) C12 C13 C1 C2 -178.60(18) N1 C13 C1 C6 178.99(15) C12 C13 C1 C6 0.05(18) C11 C12 C7 C8 3.1(3) C13 C12 C7 C8 -177.95(16) C11 C12 C7 C6 -176.75(16) C13 C12 C7 C6 2.22(18) C14 C15 C16 C17 0.0(3) C18 C17 C16 C15 2.6(3) C20 C17 C16 C15 -177.7(2) C26 C25 C30 C29 1.4(3) C24 C25 C30 C29 -177.56(16) C2 C1 C6 C5 2.4(3) C13 C1 C6 C5 -176.40(15) C2 C1 C6 C7 -179.93(16) C13 C1 C6 C7 1.28(19) C8 C7 C6 C5 -4.7(3) C12 C7 C6 C5 175.08(18) C8 C7 C6 C1 177.97(18) C12 C7 C6 C1 -2.23(19) C12 C7 C8 C9 -1.6(3) C6 C7 C8 C9 178.14(18) C25 C30 C29 C28 -1.3(3) C7 C12 C11 C10 -2.2(3) C13 C12 C11 C10 179.11(18) C9 C10 C11 C12 0.0(3) C30 C29 C28 C27 0.3(3) C29 C28 C27 C26 0.6(3) C25 C26 C27 C28 -0.5(3) C1 C6 C5 C4 -0.8(3) C7 C6 C5 C4 -177.88(19) C32 C31 C36 C35 0.4(3) C23 C31 C36 C35 176.66(18) C7 C8 C9 C10 -0.6(3) C11 C10 C9 C8 1.4(3) C6 C1 C2 C3 -1.9(3) C13 C1 C2 C3 176.61(17) C1 C2 C3 C4 -0.1(3) C36 C31 C32 C33 -0.4(3) C23 C31 C32 C33 -176.5(2) C2 C3 C4 C5 1.6(3) C6 C5 C4 C3 -1.2(3) C33 C34 C35 C36 -1.2(4) C31 C36 C35 C34 0.4(4) C35 C34 C33 C32 1.3(4) C31 C32 C33 C34 -0.5(4)