# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_General _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef 'compound2.cif' _publ_contact_author_name 'Kohtaro Osakada' _publ_contact_author_email kosakada@res.titech.ac.jp _publ_contact_author_fax +81-45-924-5224 _publ_contact_author_phone +81-45-924-5224 _publ_author_address ; Chemical Resources Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 JAPAN ; _publ_section_title ; Molecular and Assembled Structures of Rhomboid Macrocycles Composed of o-, m-, p-Phenylene Groups and Rigid Linker. Gelation Induced by Ultrasound ; loop_ _publ_author_name 'Tomohito Ide' 'Daisuke Takeuchi' 'Kohtaro Osakada' #============================================================================== data_compound_2 _database_code_depnum_ccdc_archive 'CCDC 836760' #TrackingRef 'compound2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C90 H80 N4 ' _chemical_formula_moiety 'C90 H80 N4 ' _chemical_formula_weight 1217.65 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 9.424(14) _cell_length_b 17.14(3) _cell_length_c 23.45(4) _cell_angle_alpha 90.0000 _cell_angle_beta 91.541(18) _cell_angle_gamma 90.0000 _cell_volume 3786(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5522 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 26.9 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.068 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296.00 _exptl_absorpt_coefficient_mu 0.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.640 _exptl_absorpt_correction_T_max 0.988 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 113 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 31070 _diffrn_reflns_av_R_equivalents 0.085 _diffrn_reflns_theta_max 26.95 _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 26.95 _diffrn_measured_fraction_theta_full 0.978 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 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^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8020 _reflns_number_gt 1664 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1181 _refine_ls_wR_factor_ref 0.2957 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 1709 _refine_ls_number_parameters 464 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0188Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.49 _refine_diff_density_min -0.26 _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 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 1.2304(10) 0.9008(6) 0.2014(5) 0.108(4) Uani 1.00 1 d . . . N2 N 0.4385(9) 0.1193(7) -0.1079(5) 0.102(4) Uani 1.00 1 d . . . C1 C 1.1059(11) 0.8506(8) 0.1926(6) 0.094(5) Uani 1.00 1 d . . . C2 C 1.1049(12) 0.7800(8) 0.1599(6) 0.101(5) Uani 1.00 1 d . . . C3 C 0.9833(12) 0.7341(8) 0.1545(6) 0.101(5) Uani 1.00 1 d . . . C4 C 0.8578(10) 0.7562(7) 0.1830(5) 0.076(4) Uani 1.00 1 d . . . C5 C 0.8625(12) 0.8244(7) 0.2177(5) 0.079(4) Uani 1.00 1 d . . . C6 C 0.9819(12) 0.8704(7) 0.2220(5) 0.083(4) Uani 1.00 1 d . . . C7 C 0.7288(12) 0.7065(7) 0.1792(5) 0.082(4) Uani 1.00 1 d . . . C8 C 0.6232(14) 0.6634(7) 0.1748(5) 0.084(4) Uani 1.00 1 d . . . C9 C 0.5043(11) 0.6096(7) 0.1689(5) 0.069(4) Uani 1.00 1 d . . . C10 C 0.5046(12) 0.5488(7) 0.1290(6) 0.084(4) Uani 1.00 1 d . . . C11 C 0.3941(11) 0.4942(6) 0.1232(5) 0.069(4) Uani 1.00 1 d . . . C12 C 0.2730(11) 0.5038(7) 0.1570(5) 0.079(4) Uani 1.00 1 d . . . C13 C 0.2633(11) 0.5663(7) 0.1940(5) 0.079(4) Uani 1.00 1 d . . . C14 C 0.3797(12) 0.6210(7) 0.2018(5) 0.082(4) Uani 1.00 1 d . . . C15 C 0.4048(11) 0.4285(8) 0.0833(6) 0.078(4) Uani 1.00 1 d . . . C16 C 0.4084(13) 0.3755(8) 0.0487(7) 0.088(5) Uani 1.00 1 d . . . C17 C 0.4237(14) 0.3125(7) 0.0081(6) 0.089(5) Uani 1.00 1 d . . . C18 C 0.5554(13) 0.2890(8) -0.0153(5) 0.089(4) Uani 1.00 1 d . . . C19 C 0.5585(13) 0.2264(8) -0.0542(6) 0.094(5) Uani 1.00 1 d . . . C20 C 0.4375(12) 0.1818(8) -0.0709(6) 0.092(5) Uani 1.00 1 d . . . C21 C 0.3061(12) 0.2029(8) -0.0462(5) 0.085(4) Uani 1.00 1 d . . . C22 C 0.2990(13) 0.2632(9) -0.0086(6) 0.095(5) Uani 1.00 1 d . . . C23 C 1.3813(13) 0.8748(8) 0.1859(7) 0.099(5) Uani 1.00 1 d . . . C24 C 1.4846(10) 0.8933(8) 0.2355(6) 0.076(4) Uani 1.00 1 d . . . C25 C 1.5057(14) 0.8378(8) 0.2812(8) 0.091(5) Uani 1.00 1 d . . . C26 C 1.5951(19) 0.8553(10) 0.3295(7) 0.115(6) Uani 1.00 1 d . . . C27 C 1.6662(17) 0.9281(10) 0.3285(6) 0.103(6) Uani 1.00 1 d . . . C28 C 1.6460(14) 0.9830(8) 0.2848(8) 0.105(6) Uani 1.00 1 d . . . C29 C 1.5528(13) 0.9671(7) 0.2373(6) 0.074(4) Uani 1.00 1 d . . . C30 C 1.5208(11) 1.0277(7) 0.1950(7) 0.073(4) Uani 1.00 1 d . . . C31 C 1.5520(13) 1.1068(10) 0.2019(7) 0.101(5) Uani 1.00 1 d . . . C32 C 1.5156(17) 1.1645(9) 0.1604(10) 0.112(6) Uani 1.00 1 d . . . C33 C 1.446(2) 1.1424(11) 0.1078(11) 0.140(9) Uani 1.00 1 d . . . C34 C 1.4186(17) 1.0630(13) 0.1009(7) 0.125(7) Uani 1.00 1 d . . . C35 C 1.4515(14) 1.0067(10) 0.1417(8) 0.096(5) Uani 1.00 1 d . . . C36 C 0.5742(16) 0.0814(9) -0.1311(7) 0.117(6) Uani 1.00 1 d . . . C37 C 0.9831(16) 0.4146(9) -0.0005(7) 0.124(6) Uani 1.00 1 d . . . C38 C 0.8631(16) 0.4671(10) 0.0133(7) 0.127(7) Uani 1.00 1 d . . . C39 C 0.9092(15) 0.5439(10) 0.0403(7) 0.117(6) Uani 1.00 1 d . . . C40 C 0.858(3) 0.105(2) 0.0323(16) 0.29(2) Uani 1.00 1 d . . . C41 C 0.926(3) 0.1704(15) 0.0562(12) 0.188(12) Uani 1.00 1 d . . . C42 C 1.020(3) 0.152(2) 0.109(2) 0.270(19) Uani 1.00 1 d . . . C43 C 0.968(3) 0.083(2) 0.1404(17) 0.32(2) Uani 1.00 1 d . . . C44 C 0.915(3) 0.016(2) 0.1134(18) 0.29(2) Uani 1.00 1 d . . . C45 C 0.826(3) 0.0292(15) 0.0568(15) 0.221(14) Uani 1.00 1 d . . . H1 H 1.1901 0.7649 0.1422 0.122 Uiso 1.00 1 c R . . H2 H 0.9844 0.6875 0.1326 0.122 Uiso 1.00 1 c R . . H3 H 0.7804 0.8378 0.2382 0.095 Uiso 1.00 1 c R . . H4 H 0.9824 0.9161 0.2449 0.100 Uiso 1.00 1 c R . . H5 H 0.5833 0.5436 0.1048 0.101 Uiso 1.00 1 c R . . H6 H 0.1979 0.4671 0.1530 0.096 Uiso 1.00 1 c R . . H7 H 0.1800 0.5740 0.2152 0.095 Uiso 1.00 1 c R . . H8 H 0.3766 0.6635 0.2277 0.098 Uiso 1.00 1 c R . . H9 H 0.6373 0.3192 -0.0060 0.107 Uiso 1.00 1 c R . . H10 H 0.6476 0.2118 -0.0689 0.113 Uiso 1.00 1 c R . . H11 H 0.2223 0.1758 -0.0579 0.102 Uiso 1.00 1 c R . . H12 H 0.2121 0.2756 0.0089 0.114 Uiso 1.00 1 c R . . H13 H 1.3785 0.8201 0.1794 0.120 Uiso 1.00 1 c R . . H14 H 1.4577 0.7891 0.2791 0.110 Uiso 1.00 1 c R . . H15 H 1.6081 0.8196 0.3602 0.138 Uiso 1.00 1 c R . . H16 H 1.7296 0.9411 0.3592 0.123 Uiso 1.00 1 c R . . H17 H 1.6971 1.0308 0.2856 0.126 Uiso 1.00 1 c R . . H18 H 1.5988 1.1215 0.2367 0.122 Uiso 1.00 1 c R . . H19 H 1.5393 1.2175 0.1678 0.135 Uiso 1.00 1 c R . . H20 H 1.4235 1.1811 0.0800 0.169 Uiso 1.00 1 c R . . H21 H 1.3689 1.0478 0.0669 0.149 Uiso 1.00 1 c R . . H22 H 0.6474 0.0881 -0.1030 0.141 Uiso 1.00 1 c R . . H23 H 1.0326 0.4041 0.0345 0.149 Uiso 1.00 1 c R . . H24 H 0.9500 0.3670 -0.0168 0.149 Uiso 1.00 1 c R . . H25 H 0.8182 0.4804 -0.0221 0.153 Uiso 1.00 1 c R . . H26 H 0.7977 0.4403 0.0364 0.153 Uiso 1.00 1 c R . . H27 H 0.8299 0.5763 0.0476 0.141 Uiso 1.00 1 c R . . H28 H 0.9578 0.5319 0.0752 0.141 Uiso 1.00 1 c R . . H29 H 0.7741 0.1182 0.0115 0.340 Uiso 1.00 1 c R . . H30 H 0.9292 0.0890 0.0066 0.340 Uiso 1.00 1 c R . . H31 H 0.9636 0.2052 0.0290 0.226 Uiso 1.00 1 c R . . H32 H 0.8468 0.1939 0.0736 0.226 Uiso 1.00 1 c R . . H33 H 1.1041 0.1330 0.0925 0.324 Uiso 1.00 1 c R . . H34 H 1.0400 0.1997 0.1283 0.324 Uiso 1.00 1 c R . . H35 H 1.0376 0.0711 0.1692 0.379 Uiso 1.00 1 c R . . H36 H 0.8850 0.1021 0.1574 0.379 Uiso 1.00 1 c R . . H37 H 1.0008 -0.0054 0.0998 0.343 Uiso 1.00 1 c R . . H38 H 0.8712 -0.0212 0.1376 0.343 Uiso 1.00 1 c R . . H39 H 0.7337 0.0375 0.0712 0.267 Uiso 1.00 1 c R . . H40 H 0.8251 -0.0164 0.0339 0.267 Uiso 1.00 1 c R . . 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 N1 0.062(6) 0.124(9) 0.139(10) -0.015(6) 0.035(6) -0.032(7) N2 0.068(6) 0.104(8) 0.136(10) -0.005(6) 0.024(6) -0.033(8) C1 0.058(7) 0.109(10) 0.117(12) -0.022(7) 0.016(7) -0.022(9) C2 0.064(7) 0.108(11) 0.133(12) -0.008(7) 0.033(7) -0.043(9) C3 0.059(7) 0.109(11) 0.137(12) -0.011(7) 0.028(8) -0.013(9) C4 0.049(6) 0.086(9) 0.092(10) -0.014(6) 0.003(6) 0.013(7) C5 0.074(8) 0.071(8) 0.094(10) -0.007(7) 0.029(6) -0.012(7) C6 0.065(7) 0.084(9) 0.101(10) -0.012(7) 0.014(7) -0.008(7) C7 0.074(8) 0.082(9) 0.093(10) -0.004(7) 0.032(7) 0.009(7) C8 0.070(7) 0.081(9) 0.102(11) -0.004(7) 0.020(7) -0.011(7) C9 0.067(7) 0.068(8) 0.072(9) 0.000(6) 0.004(6) 0.013(7) C10 0.060(7) 0.082(9) 0.110(11) -0.011(6) 0.026(7) -0.002(8) C11 0.074(8) 0.068(7) 0.064(8) 0.002(6) 0.012(6) -0.004(6) C12 0.073(7) 0.070(8) 0.097(10) -0.013(6) 0.022(7) 0.001(7) C13 0.047(6) 0.088(9) 0.103(10) -0.010(6) 0.024(6) -0.013(8) C14 0.068(7) 0.074(8) 0.104(10) -0.004(6) 0.021(7) 0.007(7) C15 0.062(7) 0.086(10) 0.087(10) -0.019(6) 0.010(6) -0.005(8) C16 0.076(8) 0.077(10) 0.112(12) -0.005(7) 0.031(7) 0.013(9) C17 0.089(9) 0.069(9) 0.111(12) 0.000(7) 0.023(8) -0.006(8) C18 0.072(8) 0.100(10) 0.096(10) -0.017(7) 0.012(7) -0.006(9) C19 0.068(7) 0.103(10) 0.111(11) -0.006(7) 0.011(7) -0.035(9) C20 0.072(8) 0.085(9) 0.121(12) -0.007(7) 0.015(7) -0.032(9) C21 0.088(8) 0.093(9) 0.076(9) -0.009(7) 0.024(7) -0.031(8) C22 0.090(9) 0.112(11) 0.083(10) 0.008(8) 0.014(7) 0.021(9) C23 0.083(9) 0.084(10) 0.132(13) -0.014(7) 0.016(9) -0.019(9) C24 0.045(6) 0.083(9) 0.101(11) -0.007(6) 0.011(6) -0.017(8) C25 0.080(9) 0.077(10) 0.119(14) 0.005(7) 0.027(9) -0.005(10) C26 0.137(13) 0.127(15) 0.082(13) 0.001(11) 0.031(10) -0.015(10) C27 0.130(12) 0.103(12) 0.075(11) -0.018(10) -0.004(9) -0.005(9) C28 0.099(10) 0.088(11) 0.128(15) -0.014(8) 0.026(10) -0.012(11) C29 0.069(7) 0.078(10) 0.075(10) -0.013(7) 0.013(7) -0.018(8) C30 0.057(7) 0.064(9) 0.100(12) -0.006(6) 0.020(7) 0.005(9) C31 0.086(9) 0.096(12) 0.122(14) -0.005(9) 0.016(8) -0.006(11) C32 0.105(11) 0.067(10) 0.166(18) -0.017(8) 0.016(11) 0.011(12) C33 0.143(14) 0.093(14) 0.19(2) -0.017(11) 0.029(14) 0.011(13) C34 0.138(14) 0.148(17) 0.087(13) -0.032(11) -0.024(10) 0.022(13) C35 0.081(8) 0.119(14) 0.088(12) -0.015(8) 0.020(9) -0.006(11) C36 0.105(11) 0.113(13) 0.134(15) -0.011(10) 0.003(10) -0.011(11) C37 0.106(10) 0.112(11) 0.154(16) -0.003(9) 0.027(11) -0.008(10) C38 0.115(11) 0.115(13) 0.154(16) -0.016(10) 0.065(11) 0.020(11) C39 0.101(10) 0.122(13) 0.129(13) 0.008(9) 0.047(9) 0.022(11) C40 0.23(3) 0.27(4) 0.34(5) 0.08(3) -0.08(3) 0.02(4) C41 0.24(3) 0.16(2) 0.17(2) -0.09(2) 0.01(2) 0.002(18) C42 0.18(2) 0.25(4) 0.38(5) 0.01(2) -0.00(3) -0.16(3) C43 0.29(4) 0.34(4) 0.32(4) -0.20(4) -0.15(3) 0.19(4) C44 0.23(3) 0.31(4) 0.32(4) -0.08(2) -0.13(3) 0.20(3) C45 0.28(3) 0.098(17) 0.29(3) -0.083(18) 0.10(2) -0.018(18) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 N1 C1 1.465(16) yes . . N1 C23 1.542(16) yes . . N2 C20 1.379(19) yes . . N2 C36 1.546(19) yes . . C1 C2 1.43(2) yes . . C1 C6 1.413(17) yes . . C2 C3 1.393(17) yes . . C3 C4 1.426(17) yes . . C4 C5 1.424(18) yes . . C4 C7 1.485(16) yes . . C5 C6 1.375(16) yes . . C7 C8 1.241(18) yes . . C8 C9 1.455(17) yes . . C9 C10 1.400(18) yes . . C9 C14 1.436(16) yes . . C10 C11 1.404(16) yes . . C11 C12 1.416(16) yes . . C11 C15 1.470(18) yes . . C12 C13 1.383(18) yes . . C13 C14 1.450(16) yes . . C15 C16 1.22(2) yes . . C16 C17 1.45(2) yes . . C17 C18 1.428(19) yes . . C17 C22 1.491(19) yes . . C18 C19 1.41(2) yes . . C19 C20 1.419(18) yes . . C20 C21 1.427(17) yes . . C21 C22 1.36(2) yes . . C23 C24 1.530(19) yes . . C23 C36 1.56(2) yes . 3_765 C24 C25 1.44(2) yes . . C24 C29 1.418(18) yes . . C25 C26 1.43(2) yes . . C26 C27 1.42(2) yes . . C27 C28 1.40(2) yes . . C28 C29 1.43(2) yes . . C29 C30 1.46(2) yes . . C30 C31 1.40(2) yes . . C30 C35 1.44(2) yes . . C31 C32 1.42(2) yes . . C32 C33 1.43(3) yes . . C33 C34 1.39(2) yes . . C34 C35 1.39(2) yes . . C35 C36 1.55(2) yes . 3_765 C37 C38 1.49(2) yes . . C37 C39 1.57(2) yes . 3_765 C38 C39 1.52(2) yes . . C40 C41 1.40(4) yes . . C40 C45 1.45(5) yes . . C41 C42 1.53(5) yes . . C42 C43 1.49(5) yes . . C43 C44 1.40(5) yes . . C44 C45 1.57(5) yes . . C2 H1 0.950 no . . C3 H2 0.950 no . . C5 H3 0.950 no . . C6 H4 0.950 no . . C10 H5 0.950 no . . C12 H6 0.950 no . . C13 H7 0.950 no . . C14 H8 0.950 no . . C18 H9 0.950 no . . C19 H10 0.950 no . . C21 H11 0.950 no . . C22 H12 0.950 no . . C23 H13 0.950 no . . C25 H14 0.950 no . . C26 H15 0.950 no . . C27 H16 0.950 no . . C28 H17 0.950 no . . C31 H18 0.950 no . . C32 H19 0.950 no . . C33 H20 0.950 no . . C34 H21 0.950 no . . C36 H22 0.950 no . . C37 H23 0.950 no . . C37 H24 0.950 no . . C38 H25 0.950 no . . C38 H26 0.950 no . . C39 H27 0.950 no . . C39 H28 0.950 no . . C40 H29 0.950 no . . C40 H30 0.950 no . . C41 H31 0.950 no . . C41 H32 0.950 no . . C42 H33 0.950 no . . C42 H34 0.950 no . . C43 H35 0.950 no . . C43 H36 0.950 no . . C44 H37 0.950 no . . C44 H38 0.950 no . . C45 H39 0.950 no . . C45 H40 0.950 no . . 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 N1 C23 122.6(10) yes . . . C20 N2 C36 124.7(10) yes . . . N1 C1 C2 124.3(10) yes . . . N1 C1 C6 117.5(12) yes . . . C2 C1 C6 118.0(11) yes . . . C1 C2 C3 121.3(11) yes . . . C2 C3 C4 119.9(12) yes . . . C3 C4 C5 118.2(10) yes . . . C3 C4 C7 120.5(11) yes . . . C5 C4 C7 121.2(10) yes . . . C4 C5 C6 121.6(11) yes . . . C1 C6 C5 120.8(12) yes . . . C4 C7 C8 178.0(13) yes . . . C7 C8 C9 177.0(14) yes . . . C8 C9 C10 121.4(10) yes . . . C8 C9 C14 120.1(11) yes . . . C10 C9 C14 118.5(10) yes . . . C9 C10 C11 123.1(11) yes . . . C10 C11 C12 118.4(11) yes . . . C10 C11 C15 120.6(10) yes . . . C12 C11 C15 121.0(10) yes . . . C11 C12 C13 120.6(10) yes . . . C12 C13 C14 121.1(10) yes . . . C9 C14 C13 118.1(11) yes . . . C11 C15 C16 176.9(13) yes . . . C15 C16 C17 175.9(12) yes . . . C16 C17 C18 124.5(12) yes . . . C16 C17 C22 120.2(11) yes . . . C18 C17 C22 115.2(12) yes . . . C17 C18 C19 119.8(11) yes . . . C18 C19 C20 123.9(11) yes . . . N2 C20 C19 124.9(11) yes . . . N2 C20 C21 118.2(11) yes . . . C19 C20 C21 116.9(12) yes . . . C20 C21 C22 120.9(11) yes . . . C17 C22 C21 123.3(12) yes . . . N1 C23 C24 109.5(11) yes . . . N1 C23 C36 109.0(11) yes . . 3_765 C24 C23 C36 110.3(11) yes . . 3_765 C23 C24 C25 120.0(12) yes . . . C23 C24 C29 119.1(12) yes . . . C25 C24 C29 120.8(12) yes . . . C24 C25 C26 121.2(12) yes . . . C25 C26 C27 116.2(14) yes . . . C26 C27 C28 123.3(14) yes . . . C27 C28 C29 120.7(13) yes . . . C24 C29 C28 117.6(12) yes . . . C24 C29 C30 121.9(12) yes . . . C28 C29 C30 120.3(12) yes . . . C29 C30 C31 124.9(13) yes . . . C29 C30 C35 119.4(12) yes . . . C31 C30 C35 115.6(13) yes . . . C30 C31 C32 123.3(15) yes . . . C31 C32 C33 120.1(15) yes . . . C32 C33 C34 115.9(18) yes . . . C33 C34 C35 124.1(18) yes . . . C30 C35 C34 120.9(15) yes . . . C30 C35 C36 116.6(14) yes . . 3_765 C34 C35 C36 122.4(16) yes . . 3_765 N2 C36 C23 109.4(12) yes . . 3_765 N2 C36 C35 109.9(11) yes . . 3_765 C23 C36 C35 112.5(14) yes 3_765 . 3_765 C38 C37 C39 111.3(13) yes . . 3_765 C37 C38 C39 113.9(12) yes . . . C37 C39 C38 109.1(13) yes 3_765 . . C41 C40 C45 131(3) yes . . . C40 C41 C42 114(2) yes . . . C41 C42 C43 112(2) yes . . . C42 C43 C44 123(3) yes . . . C43 C44 C45 116(3) yes . . . C40 C45 C44 111(2) yes . . . C1 C2 H1 118.1 no . . . C3 C2 H1 120.6 no . . . C2 C3 H2 120.2 no . . . C4 C3 H2 119.9 no . . . C4 C5 H3 118.3 no . . . C6 C5 H3 120.0 no . . . C1 C6 H4 118.8 no . . . C5 C6 H4 120.4 no . . . C9 C10 H5 118.9 no . . . C11 C10 H5 118.0 no . . . C11 C12 H6 118.5 no . . . C13 C12 H6 121.0 no . . . C12 C13 H7 120.4 no . . . C14 C13 H7 118.5 no . . . C9 C14 H8 119.2 no . . . C13 C14 H8 122.7 no . . . C17 C18 H9 117.9 no . . . C19 C18 H9 122.2 no . . . C18 C19 H10 118.0 no . . . C20 C19 H10 118.0 no . . . C20 C21 H11 118.8 no . . . C22 C21 H11 120.3 no . . . C17 C22 H12 116.2 no . . . C21 C22 H12 120.5 no . . . N1 C23 H13 107.6 no . . . C24 C23 H13 110.0 no . . . C36 C23 H13 110.5 no 3_765 . . C24 C25 H14 119.0 no . . . C26 C25 H14 119.7 no . . . C25 C26 H15 121.9 no . . . C27 C26 H15 121.9 no . . . C26 C27 H16 118.9 no . . . C28 C27 H16 117.8 no . . . C27 C28 H17 120.4 no . . . C29 C28 H17 118.8 no . . . C30 C31 H18 116.6 no . . . C32 C31 H18 120.0 no . . . C31 C32 H19 119.3 no . . . C33 C32 H19 120.6 no . . . C32 C33 H20 119.7 no . . . C34 C33 H20 124.3 no . . . C33 C34 H21 116.8 no . . . C35 C34 H21 119.0 no . . . N2 C36 H22 107.2 no . . . C23 C36 H22 108.0 no 3_765 . . C35 C36 H22 109.7 no 3_765 . . C38 C37 H23 106.6 no . . . C38 C37 H24 111.3 no . . . C39 C37 H23 106.8 no 3_765 . . C39 C37 H24 111.1 no 3_765 . . H23 C37 H24 109.5 no . . . C37 C38 H25 106.2 no . . . C37 C38 H26 109.9 no . . . C39 C38 H25 105.8 no . . . C39 C38 H26 111.3 no . . . H25 C38 H26 109.5 no . . . C37 C39 H27 111.6 no 3_765 . . C37 C39 H28 107.8 no 3_765 . . C38 C39 H27 111.4 no . . . C38 C39 H28 107.3 no . . . H27 C39 H28 109.5 no . . . C41 C40 H29 112.1 no . . . C41 C40 H30 99.4 no . . . C45 C40 H29 103.6 no . . . C45 C40 H30 99.2 no . . . H29 C40 H30 109.5 no . . . C40 C41 H31 114.1 no . . . C40 C41 H32 99.1 no . . . C42 C41 H31 116.9 no . . . C42 C41 H32 100.6 no . . . H31 C41 H32 109.5 no . . . C41 C42 H33 102.3 no . . . C41 C42 H34 108.3 no . . . C43 C42 H33 102.3 no . . . C43 C42 H34 120.9 no . . . H33 C42 H34 109.5 no . . . C42 C43 H35 106.9 no . . . C42 C43 H36 102.3 no . . . C44 C43 H35 112.6 no . . . C44 C43 H36 100.8 no . . . H35 C43 H36 109.5 no . . . C43 C44 H37 99.4 no . . . C43 C44 H38 115.6 no . . . C45 C44 H37 102.4 no . . . C45 C44 H38 112.0 no . . . H37 C44 H38 109.5 no . . . C40 C45 H39 102.3 no . . . C40 C45 H40 120.5 no . . . C44 C45 H39 101.2 no . . . C44 C45 H40 110.7 no . . . H39 C45 H40 109.5 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) N(1) C(23) C(24) -132.8(13) ? . . . . C(1) N(1) C(23) C(36) 106.5(14) ? . . . 3_765 C(23) N(1) C(1) C(2) -12(2) ? . . . . C(23) N(1) C(1) C(6) 162.9(12) ? . . . . C(20) N(2) C(36) C(23) -87.2(17) ? . . . 3_765 C(20) N(2) C(36) C(35) 148.8(14) ? . . . 3_765 C(36) N(2) C(20) C(19) 8(2) ? . . . . C(36) N(2) C(20) C(21) -170.4(13) ? . . . . N(1) C(1) C(2) C(3) 178.4(13) ? . . . . N(1) C(1) C(6) C(5) -177.4(12) ? . . . . C(2) C(1) C(6) C(5) -2.0(19) ? . . . . C(6) C(1) C(2) C(3) 3(2) ? . . . . C(1) C(2) C(3) C(4) -1(2) ? . . . . C(2) C(3) C(4) C(5) -1.8(19) ? . . . . C(2) C(3) C(4) C(7) -178.1(12) ? . . . . C(3) C(4) C(5) C(6) 3.1(19) ? . . . . C(3) C(4) C(7) C(8) -5(28) ? . . . . C(5) C(4) C(7) C(8) 179(32) ? . . . . C(7) C(4) C(5) C(6) 179.3(11) ? . . . . C(4) C(5) C(6) C(1) -1.2(19) ? . . . . C(4) C(7) C(8) C(9) 25(45) ? . . . . C(7) C(8) C(9) C(10) -32(25) ? . . . . C(7) C(8) C(9) C(14) 152(24) ? . . . . C(8) C(9) C(10) C(11) 178.0(11) ? . . . . C(8) C(9) C(14) C(13) 179.3(11) ? . . . . C(10) C(9) C(14) C(13) 3.0(17) ? . . . . C(14) C(9) C(10) C(11) -5.8(19) ? . . . . C(9) C(10) C(11) C(12) 3.7(18) ? . . . . C(9) C(10) C(11) C(15) -175.8(12) ? . . . . C(10) C(11) C(12) C(13) 1.1(18) ? . . . . C(10) C(11) C(15) C(16) -114(25) ? . . . . C(12) C(11) C(15) C(16) 67(26) ? . . . . C(15) C(11) C(12) C(13) -179.4(11) ? . . . . C(11) C(12) C(13) C(14) -3.7(18) ? . . . . C(12) C(13) C(14) C(9) 1.6(18) ? . . . . C(11) C(15) C(16) C(17) 144(19) ? . . . . C(15) C(16) C(17) C(18) -13(20) ? . . . . C(15) C(16) C(17) C(22) 162(22) ? . . . . C(16) C(17) C(18) C(19) 179.5(13) ? . . . . C(16) C(17) C(22) C(21) -179.7(10) ? . . . . C(18) C(17) C(22) C(21) -4(2) ? . . . . C(22) C(17) C(18) C(19) 3.9(19) ? . . . . C(17) C(18) C(19) C(20) -2(2) ? . . . . C(18) C(19) C(20) N(2) -178.5(13) ? . . . . C(18) C(19) C(20) C(21) -0(2) ? . . . . N(2) C(20) C(21) C(22) 178.8(13) ? . . . . C(19) C(20) C(21) C(22) 0.2(16) ? . . . . C(20) C(21) C(22) C(17) 2(2) ? . . . . N(1) C(23) C(24) C(25) 87.1(14) ? . . . . N(1) C(23) C(24) C(29) -89.5(14) ? . . . . N(1) C(23) C(36) N(2) -167.9(10) ? . . 3_765 3_765 N(1) C(23) C(36) C(35) 69.7(14) ? . . 3_765 . C(24) C(23) C(36) N(2) 71.9(14) ? . . 3_765 3_765 C(24) C(23) C(36) C(35) -50.5(15) ? . . 3_765 . C(36) C(23) C(24) C(25) -153.0(12) ? 3_765 . . . C(36) C(23) C(24) C(29) 30.4(16) ? 3_765 . . . C(23) C(24) C(25) C(26) -176.4(13) ? . . . . C(23) C(24) C(29) C(28) 178.6(12) ? . . . . C(23) C(24) C(29) C(30) 3.7(18) ? . . . . C(25) C(24) C(29) C(28) 2.0(19) ? . . . . C(25) C(24) C(29) C(30) -172.9(12) ? . . . . C(29) C(24) C(25) C(26) 0.1(17) ? . . . . C(24) C(25) C(26) C(27) -3(2) ? . . . . C(25) C(26) C(27) C(28) 4(2) ? . . . . C(26) C(27) C(28) C(29) -1(2) ? . . . . C(27) C(28) C(29) C(24) -1(2) ? . . . . C(27) C(28) C(29) C(30) 173.5(13) ? . . . . C(24) C(29) C(30) C(31) 161.6(12) ? . . . . C(24) C(29) C(30) C(35) -18.1(19) ? . . . . C(28) C(29) C(30) C(31) -13(2) ? . . . . C(28) C(29) C(30) C(35) 167.2(13) ? . . . . C(29) C(30) C(31) C(32) -178.1(14) ? . . . . C(29) C(30) C(35) C(34) 179.5(12) ? . . . . C(29) C(30) C(35) C(36) -4.7(19) ? . . . 3_765 C(31) C(30) C(35) C(34) -0.3(15) ? . . . . C(31) C(30) C(35) C(36) 175.6(12) ? . . . 3_765 C(35) C(30) C(31) C(32) 2(2) ? . . . . C(30) C(31) C(32) C(33) -1(2) ? . . . . C(31) C(32) C(33) C(34) -0(2) ? . . . . C(32) C(33) C(34) C(35) 2(2) ? . . . . C(33) C(34) C(35) C(30) -1(2) ? . . . . C(33) C(34) C(35) C(36) -177.0(16) ? . . . 3_765 C(30) C(35) C(36) N(2) -83.1(16) ? . . 3_765 3_765 C(30) C(35) C(36) C(23) 39.1(17) ? . . 3_765 . C(34) C(35) C(36) N(2) 92.8(17) ? . . 3_765 3_765 C(34) C(35) C(36) C(23) -145.1(14) ? . . 3_765 . C(38) C(37) C(39) C(38) 53.5(17) ? . . 3_765 3_765 C(39) C(37) C(38) C(39) -56.2(19) ? 3_765 . . . C(37) C(38) C(39) C(37) 55.0(18) ? . . . 3_765 C(41) C(40) C(45) C(44) -17(5) ? . . . . C(45) C(40) C(41) C(42) 22(5) ? . . . . C(40) C(41) C(42) C(43) -28(4) ? . . . . C(41) C(42) C(43) C(44) 40(4) ? . . . . C(42) C(43) C(44) C(45) -36(4) ? . . . . C(43) C(44) C(45) C(40) 21(4) ? . . . . #============================================================================== # End of CIF #==============================================================================