Supplementary Material (ESI) for Journal of Materials Chemistry This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'Andreas Kilbinger' _publ_contact_author_address ; Institut fur Organische Chemie Johannes Gutenberg Universitat Mainz Duesbergweg 10-14 55099 Mainz Mainz 55099 GERMANY ; _publ_contact_author_email AKILBING@UNI-MAINZ.DE _publ_section_title ; Rod-Coil Copolymers from Oligo(p-benzamide) Foldamers ; loop_ _publ_author_name A.Kilbinger R.Berger E.Berger-Nicoletti T.Schleuss ; D.Schollmeyer ; H.Seyler data_8 _database_code_depnum_ccdc_archive 'CCDC 629491' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H42 N4 O12' _chemical_formula_weight 842.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 14.0604(5) _cell_length_b 10.7206(19) _cell_length_c 27.612(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4162.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 26 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 0.817 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9026 _exptl_absorpt_correction_T_max 0.9496 _exptl_absorpt_process_details 'Corinc (Dr\"ager, 1971)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CAD4 Enraf Nonius' _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_method \w/2\q _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 5 _diffrn_reflns_number 7534 _diffrn_reflns_av_R_equivalents 0.0679 _diffrn_reflns_av_sigmaI/netI 0.1963 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 69.99 _reflns_number_total 7379 _reflns_number_gt 3261 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Enraf Nonius Software V5' _computing_cell_refinement 'Enraf Nonius Software V5' _computing_data_reduction 'Corinc (Dr\"ager, 1971)' _computing_structure_solution 'SIR-92 (Altomare, 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 2.3(6) _refine_ls_number_reflns 7379 _refine_ls_number_parameters 559 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.2332 _refine_ls_R_factor_gt 0.0878 _refine_ls_wR_factor_ref 0.2513 _refine_ls_wR_factor_obs 0.1930 _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_restrained_S_all 0.983 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C1 C -0.2272(6) -0.1882(10) 0.3813(4) 0.038(2) Uani 1 1 d . . . C2 C -0.2447(6) -0.0746(11) 0.4037(4) 0.050(3) Uani 1 1 d . . . H2 H -0.2550 -0.0022 0.3846 0.060 Uiso 1 1 calc R . . C3 C -0.2472(6) -0.0661(12) 0.4538(4) 0.052(3) Uani 1 1 d . . . H3 H -0.2603 0.0110 0.4694 0.063 Uiso 1 1 calc R . . C4 C -0.2307(6) -0.1699(13) 0.4797(3) 0.051(3) Uani 1 1 d . . . C5 C -0.2143(7) -0.2846(12) 0.4588(4) 0.059(3) Uani 1 1 d . . . H5 H -0.2050 -0.3564 0.4785 0.071 Uiso 1 1 calc R . . C6 C -0.2117(7) -0.2937(10) 0.4092(4) 0.048(3) Uani 1 1 d . . . H6 H -0.1994 -0.3717 0.3941 0.058 Uiso 1 1 calc R . . N7 N -0.2416(7) -0.1638(14) 0.5335(4) 0.078(3) Uani 1 1 d . . . O8 O -0.2533(7) -0.0589(13) 0.5510(3) 0.109(4) Uani 1 1 d . . . O9 O -0.2336(7) -0.2610(12) 0.5560(3) 0.112(4) Uani 1 1 d . . . C10 C -0.2308(7) -0.1997(11) 0.3271(4) 0.047(3) Uani 1 1 d . . . O11 O -0.2863(5) -0.2700(8) 0.3083(3) 0.068(2) Uani 1 1 d . . . N12 N -0.1779(5) -0.1179(8) 0.3020(2) 0.039(2) Uani 1 1 d . . . C13 C -0.1896(7) -0.1106(10) 0.2494(3) 0.041(2) Uani 1 1 d . . . H13A H -0.2181 -0.1895 0.2377 0.049 Uiso 1 1 calc R . . H13B H -0.1261 -0.1024 0.2342 0.049 Uiso 1 1 calc R . . C14 C -0.2516(6) -0.0023(10) 0.2330(3) 0.047(3) Uani 1 1 d . . . C15 C -0.3217(7) 0.0486(10) 0.2630(3) 0.050(3) Uani 1 1 d . . . H15 H -0.3322 0.0135 0.2941 0.060 Uiso 1 1 calc R . . C16 C -0.3760(7) 0.1488(12) 0.2481(4) 0.060(3) Uani 1 1 d . . . H16 H -0.4248 0.1806 0.2684 0.072 Uiso 1 1 calc R . . C17 C -0.3591(7) 0.2022(10) 0.2039(3) 0.045(3) Uani 1 1 d . . . C18 C -0.2891(7) 0.1531(9) 0.1736(3) 0.043(2) Uani 1 1 d . . . H18 H -0.2781 0.1891 0.1426 0.052 Uiso 1 1 calc R . . C19 C -0.2355(6) 0.0513(9) 0.1888(3) 0.036(2) Uani 1 1 d . . . O20 O -0.4049(6) 0.3025(8) 0.1856(2) 0.074(3) Uani 1 1 d . . . C21 C -0.4777(10) 0.3560(14) 0.2153(5) 0.098(5) Uani 1 1 d . . . H21A H -0.5046 0.4292 0.1991 0.147 Uiso 1 1 calc R . . H21B H -0.4503 0.3812 0.2465 0.147 Uiso 1 1 calc R . . H21C H -0.5279 0.2943 0.2208 0.147 Uiso 1 1 calc R . . O22 O -0.1666(5) -0.0023(6) 0.1614(2) 0.0479(17) Uani 1 1 d . . . C23 C -0.1389(9) 0.0593(11) 0.1174(4) 0.073(4) Uani 1 1 d . . . H23A H -0.0919 0.0081 0.1003 0.109 Uiso 1 1 calc R . . H23B H -0.1110 0.1406 0.1251 0.109 Uiso 1 1 calc R . . H23C H -0.1949 0.0710 0.0967 0.109 Uiso 1 1 calc R . . C24 C -0.1004(7) -0.0475(9) 0.3234(3) 0.040(2) Uani 1 1 d . . . C25 C -0.0243(6) -0.1103(9) 0.3439(3) 0.039(2) Uani 1 1 d . . . H25 H -0.0192 -0.1985 0.3422 0.047 Uiso 1 1 calc R . . C26 C 0.0436(7) -0.0392(9) 0.3668(3) 0.039(2) Uani 1 1 d . . . H26 H 0.0945 -0.0809 0.3827 0.046 Uiso 1 1 calc R . . C27 C 0.0417(7) 0.0881(9) 0.3680(3) 0.038(2) Uani 1 1 d . . . C28 C -0.0325(7) 0.1506(10) 0.3453(3) 0.044(2) Uani 1 1 d . . . H28 H -0.0344 0.2391 0.3449 0.052 Uiso 1 1 calc R . . C29 C -0.1042(7) 0.0809(9) 0.3229(3) 0.041(2) Uani 1 1 d . . . H29 H -0.1556 0.1222 0.3073 0.050 Uiso 1 1 calc R . . C30 C 0.1169(7) 0.1646(10) 0.3920(4) 0.043(2) Uani 1 1 d . . . O31 O 0.1418(5) 0.2670(7) 0.3773(3) 0.063(2) Uani 1 1 d . . . N32 N 0.1559(5) 0.1122(7) 0.4324(3) 0.040(2) Uani 1 1 d . . . H32 H 0.1185 0.0641 0.4456 0.048 Uiso 1 1 d R . . C33 C 0.2330(7) 0.1558(9) 0.4603(3) 0.037(2) Uani 1 1 d . . . C34 C 0.2432(6) 0.1108(9) 0.5064(3) 0.046(3) Uani 1 1 d . . . H34 H 0.1948 0.0596 0.5199 0.055 Uiso 1 1 calc R . . C35 C 0.3237(6) 0.1390(8) 0.5340(3) 0.037(2) Uani 1 1 d . . . H35 H 0.3303 0.1063 0.5658 0.045 Uiso 1 1 calc R . . C36 C 0.3938(7) 0.2150(7) 0.5146(3) 0.035(2) Uani 1 1 d . . . C37 C 0.3806(6) 0.2655(9) 0.4693(3) 0.040(2) Uani 1 1 d . . . H37 H 0.4268 0.3216 0.4569 0.048 Uiso 1 1 calc R . . C38 C 0.3023(7) 0.2372(9) 0.4413(3) 0.045(3) Uani 1 1 d . . . H38 H 0.2951 0.2719 0.4099 0.054 Uiso 1 1 calc R . . C39 C 0.4823(6) 0.2454(8) 0.5429(3) 0.033(2) Uani 1 1 d . . . O40 O 0.5115(4) 0.3542(6) 0.5424(3) 0.0496(18) Uani 1 1 d . . . N41 N 0.5270(5) 0.1546(7) 0.5667(3) 0.0355(18) Uani 1 1 d . . . C42 C 0.5165(6) 0.0260(10) 0.5523(3) 0.040(2) Uani 1 1 d . . . C43 C 0.4906(6) -0.0632(9) 0.5851(3) 0.037(2) Uani 1 1 d . . . H43 H 0.4771 -0.0400 0.6176 0.045 Uiso 1 1 calc R . . C44 C 0.4839(6) -0.1868(8) 0.5715(3) 0.030(2) Uani 1 1 d . . . H44 H 0.4622 -0.2481 0.5938 0.036 Uiso 1 1 calc R . . C45 C 0.5095(6) -0.2206(8) 0.5243(3) 0.030(2) Uani 1 1 d . . . C46 C 0.5358(6) -0.1318(9) 0.4913(3) 0.035(2) Uani 1 1 d . . . H46 H 0.5520 -0.1547 0.4591 0.042 Uiso 1 1 calc R . . C47 C 0.5385(6) -0.0073(8) 0.5056(3) 0.037(2) Uani 1 1 d . . . H47 H 0.5558 0.0552 0.4829 0.044 Uiso 1 1 calc R . . C48 C 0.5102(7) -0.3556(8) 0.5104(4) 0.037(2) Uani 1 1 d . . . O49 O 0.4540(4) -0.4235(6) 0.5380(2) 0.0454(17) Uani 1 1 d . . . H49 H 0.4593 -0.4924 0.5291 0.068 Uiso 1 1 d R . . O50 O 0.5598(5) -0.3944(6) 0.4780(2) 0.0511(18) Uani 1 1 d . . . C51 C 0.6117(7) 0.1861(9) 0.5969(3) 0.043(3) Uani 1 1 d . . . H51A H 0.6161 0.2780 0.5997 0.052 Uiso 1 1 calc R . . H51B H 0.6695 0.1569 0.5798 0.052 Uiso 1 1 calc R . . C52 C 0.6110(7) 0.1308(8) 0.6472(3) 0.036(2) Uani 1 1 d . . . C53 C 0.6755(8) 0.0430(10) 0.6607(4) 0.052(3) Uani 1 1 d . . . H53 H 0.7187 0.0131 0.6370 0.062 Uiso 1 1 calc R . . C54 C 0.6822(8) -0.0049(10) 0.7067(4) 0.055(3) Uani 1 1 d . . . H54 H 0.7312 -0.0622 0.7149 0.066 Uiso 1 1 calc R . . C55 C 0.6175(9) 0.0311(11) 0.7400(4) 0.058(3) Uani 1 1 d . . . C56 C 0.5468(8) 0.1181(11) 0.7290(4) 0.058(3) Uani 1 1 d . . . H56 H 0.5020 0.1438 0.7527 0.070 Uiso 1 1 calc R . . C57 C 0.5441(7) 0.1668(10) 0.6814(4) 0.047(3) Uani 1 1 d . . . O58 O 0.6159(6) -0.0082(9) 0.7880(3) 0.085(3) Uani 1 1 d . . . C59 C 0.6969(11) -0.0759(15) 0.8058(5) 0.102(5) Uani 1 1 d . . . H59A H 0.6884 -0.0934 0.8404 0.153 Uiso 1 1 calc R . . H59B H 0.7545 -0.0258 0.8012 0.153 Uiso 1 1 calc R . . H59C H 0.7031 -0.1547 0.7881 0.153 Uiso 1 1 calc R . . O60 O 0.4810(5) 0.2559(7) 0.6665(3) 0.066(2) Uani 1 1 d . . . C61 C 0.4073(9) 0.2875(15) 0.6993(6) 0.113(6) Uani 1 1 d . . . H61A H 0.3670 0.3521 0.6849 0.170 Uiso 1 1 calc R . . H61B H 0.4351 0.3188 0.7295 0.170 Uiso 1 1 calc R . . H61C H 0.3689 0.2133 0.7062 0.170 Uiso 1 1 calc R . . O1W O 0.0177(15) 0.510(2) 0.3686(8) 0.282(10) Uani 1 1 d . . . H1W H 0.0573 0.4393 0.3694 0.423 Uiso 1 1 d R . . H2W H -0.0211 0.5047 0.3451 0.423 Uiso 1 1 d 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.014(5) 0.056(7) 0.045(6) 0.016(5) -0.005(4) -0.008(4) C2 0.032(6) 0.068(8) 0.049(6) 0.018(6) 0.005(5) -0.011(6) C3 0.028(6) 0.090(9) 0.039(6) 0.006(6) 0.010(4) -0.011(6) C4 0.025(6) 0.104(10) 0.025(5) 0.014(6) 0.011(4) -0.001(6) C5 0.038(7) 0.076(9) 0.063(8) 0.034(7) -0.015(6) -0.018(6) C6 0.041(7) 0.041(6) 0.063(7) 0.019(5) -0.010(5) -0.011(5) N7 0.021(6) 0.138(12) 0.075(8) 0.014(9) 0.013(5) 0.000(7) O8 0.071(7) 0.202(14) 0.055(6) -0.006(7) 0.012(5) 0.040(8) O9 0.078(7) 0.194(12) 0.065(6) 0.077(7) -0.010(5) -0.021(7) C10 0.033(6) 0.060(7) 0.048(6) 0.003(5) -0.005(5) -0.009(6) O11 0.059(5) 0.089(7) 0.056(5) 0.008(4) -0.012(4) -0.037(5) N12 0.035(5) 0.055(5) 0.028(4) 0.008(4) -0.011(3) -0.012(4) C13 0.030(6) 0.062(7) 0.032(5) -0.001(5) 0.000(4) -0.006(5) C14 0.027(6) 0.075(8) 0.038(6) -0.008(5) 0.002(4) -0.013(5) C15 0.034(6) 0.083(8) 0.033(5) 0.021(5) 0.015(5) 0.005(6) C16 0.039(7) 0.105(10) 0.037(6) 0.008(6) 0.002(5) 0.019(7) C17 0.040(6) 0.060(7) 0.035(5) 0.004(5) -0.001(5) 0.015(5) C18 0.047(6) 0.050(6) 0.033(5) 0.004(5) -0.007(5) -0.005(5) C19 0.028(5) 0.048(6) 0.031(5) 0.003(4) -0.003(4) -0.005(4) O20 0.084(6) 0.093(6) 0.046(5) -0.002(4) 0.005(4) 0.045(5) C21 0.098(11) 0.114(12) 0.083(10) -0.013(9) -0.007(9) 0.060(10) O22 0.048(4) 0.062(5) 0.033(3) -0.001(3) 0.010(3) 0.009(4) C23 0.089(10) 0.085(9) 0.045(7) 0.004(6) 0.029(6) 0.000(7) C24 0.047(6) 0.049(6) 0.025(5) 0.006(5) 0.006(4) -0.001(5) C25 0.026(5) 0.050(6) 0.042(5) 0.005(5) -0.005(4) 0.007(5) C26 0.033(6) 0.042(6) 0.041(5) -0.006(5) 0.004(4) 0.010(5) C27 0.036(6) 0.041(6) 0.038(6) 0.007(5) -0.004(4) -0.005(5) C28 0.041(6) 0.044(6) 0.045(6) 0.009(5) -0.005(5) -0.006(5) C29 0.034(6) 0.051(6) 0.038(5) 0.004(5) -0.011(4) 0.001(5) C30 0.040(6) 0.046(6) 0.043(6) 0.009(5) -0.001(5) -0.006(5) O31 0.064(5) 0.062(5) 0.064(5) 0.020(4) -0.029(4) -0.016(4) N32 0.031(5) 0.047(5) 0.041(5) 0.008(4) -0.006(4) -0.012(4) C33 0.039(6) 0.036(5) 0.036(5) 0.002(4) -0.007(4) -0.003(4) C34 0.031(6) 0.064(7) 0.043(6) 0.014(5) 0.001(5) -0.008(5) C35 0.046(6) 0.029(5) 0.036(5) 0.012(4) 0.001(5) 0.003(5) C36 0.045(6) 0.022(5) 0.038(5) -0.001(4) -0.006(4) -0.004(4) C37 0.028(6) 0.041(6) 0.052(6) 0.012(5) -0.004(5) -0.005(4) C38 0.051(7) 0.046(6) 0.038(5) 0.010(5) -0.015(5) -0.023(5) C39 0.029(5) 0.019(4) 0.051(6) -0.003(4) 0.000(4) 0.000(4) O40 0.046(4) 0.029(4) 0.074(5) 0.001(4) -0.015(4) 0.000(3) N41 0.030(4) 0.030(4) 0.047(5) -0.004(4) -0.012(4) -0.004(4) C42 0.014(5) 0.059(6) 0.047(6) -0.003(5) -0.005(4) 0.006(4) C43 0.037(6) 0.047(6) 0.028(5) 0.004(4) 0.006(4) 0.007(5) C44 0.021(5) 0.030(5) 0.039(5) 0.007(4) -0.006(4) 0.004(4) C45 0.023(5) 0.031(5) 0.037(5) 0.005(4) 0.001(4) 0.005(4) C46 0.031(5) 0.044(6) 0.030(5) -0.005(4) 0.005(4) 0.008(4) C47 0.038(6) 0.031(5) 0.041(5) 0.015(4) 0.009(4) 0.000(4) C48 0.043(6) 0.032(5) 0.036(5) -0.008(5) -0.006(5) -0.004(5) O49 0.044(4) 0.040(4) 0.053(4) 0.003(3) 0.008(3) -0.006(3) O50 0.060(5) 0.039(4) 0.055(5) -0.007(3) 0.005(4) 0.005(3) C51 0.041(6) 0.032(5) 0.057(6) -0.010(5) -0.005(5) -0.011(5) C52 0.030(6) 0.032(5) 0.047(6) 0.000(5) -0.004(4) -0.005(4) C53 0.051(7) 0.059(7) 0.045(6) -0.008(5) -0.014(5) -0.008(6) C54 0.051(7) 0.059(7) 0.056(7) 0.018(6) -0.004(6) 0.004(6) C55 0.055(8) 0.069(8) 0.049(7) 0.008(6) -0.017(6) -0.016(7) C56 0.049(7) 0.069(8) 0.056(7) -0.012(6) 0.009(6) -0.022(7) C57 0.037(6) 0.043(6) 0.062(7) 0.004(6) -0.010(5) -0.004(5) O58 0.076(6) 0.119(8) 0.061(5) 0.023(5) -0.002(5) -0.027(6) C59 0.118(12) 0.112(13) 0.077(10) 0.036(9) -0.029(9) -0.003(11) O60 0.044(4) 0.060(5) 0.094(6) -0.011(5) 0.011(4) 0.012(4) C61 0.054(9) 0.134(14) 0.153(14) -0.007(12) 0.042(10) 0.019(9) O1W 0.26(2) 0.35(3) 0.24(2) -0.08(2) -0.006(16) 0.03(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.385(13) . ? C1 C2 1.387(14) . ? C1 C10 1.503(13) . ? C2 C3 1.388(13) . ? C3 C4 1.342(15) . ? C4 C5 1.378(15) . ? C4 N7 1.495(15) . ? C5 C6 1.376(14) . ? N7 O9 1.219(14) . ? N7 O8 1.236(15) . ? C10 O11 1.204(11) . ? C10 N12 1.343(12) . ? N12 C24 1.451(12) . ? N12 C13 1.465(10) . ? C13 C14 1.521(13) . ? C14 C19 1.368(12) . ? C14 C15 1.397(13) . ? C15 C16 1.381(14) . ? C16 C17 1.367(13) . ? C17 O20 1.353(11) . ? C17 C18 1.396(13) . ? C18 C19 1.392(12) . ? C19 O22 1.356(10) . ? O20 C21 1.432(13) . ? O22 C23 1.437(11) . ? C24 C29 1.378(13) . ? C24 C25 1.385(12) . ? C25 C26 1.375(12) . ? C26 C27 1.365(12) . ? C27 C28 1.389(13) . ? C27 C30 1.493(13) . ? C28 C29 1.399(12) . ? C30 O31 1.223(11) . ? C30 N32 1.366(11) . ? N32 C33 1.410(11) . ? C33 C34 1.368(12) . ? C33 C38 1.408(12) . ? C34 C35 1.397(12) . ? C35 C36 1.386(12) . ? C36 C37 1.376(11) . ? C36 C39 1.505(12) . ? C37 C38 1.379(12) . ? C39 O40 1.237(9) . ? C39 N41 1.333(10) . ? N41 C42 1.443(12) . ? N41 C51 1.493(11) . ? C42 C43 1.367(12) . ? C42 C47 1.373(12) . ? C43 C44 1.381(12) . ? C44 C45 1.398(11) . ? C45 C46 1.370(11) . ? C45 C48 1.497(12) . ? C46 C47 1.392(12) . ? C48 O50 1.209(10) . ? C48 O49 1.317(11) . ? C51 C52 1.510(12) . ? C52 C53 1.360(13) . ? C52 C57 1.389(13) . ? C53 C54 1.372(13) . ? C54 C55 1.350(15) . ? C55 O58 1.391(12) . ? C55 C56 1.397(15) . ? C56 C57 1.412(14) . ? C57 O60 1.367(11) . ? O58 C59 1.438(15) . ? O60 C61 1.416(13) . ? 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_3 _geom_angle_publ_flag C6 C1 C2 119.9(9) . . ? C6 C1 C10 119.4(10) . . ? C2 C1 C10 120.6(9) . . ? C1 C2 C3 120.4(11) . . ? C4 C3 C2 118.1(11) . . ? C3 C4 C5 123.2(10) . . ? C3 C4 N7 118.3(12) . . ? C5 C4 N7 118.1(11) . . ? C6 C5 C4 118.9(11) . . ? C5 C6 C1 119.4(11) . . ? O9 N7 O8 126.1(13) . . ? O9 N7 C4 117.5(13) . . ? O8 N7 C4 116.3(13) . . ? O11 C10 N12 123.0(9) . . ? O11 C10 C1 120.2(9) . . ? N12 C10 C1 116.3(9) . . ? C10 N12 C24 123.0(7) . . ? C10 N12 C13 119.0(8) . . ? C24 N12 C13 117.5(7) . . ? N12 C13 C14 113.5(8) . . ? C19 C14 C15 118.8(10) . . ? C19 C14 C13 119.3(9) . . ? C15 C14 C13 121.8(9) . . ? C16 C15 C14 121.1(9) . . ? C17 C16 C15 119.7(10) . . ? O20 C17 C16 125.8(10) . . ? O20 C17 C18 114.2(9) . . ? C16 C17 C18 120.0(10) . . ? C19 C18 C17 119.7(9) . . ? O22 C19 C14 116.0(9) . . ? O22 C19 C18 123.4(8) . . ? C14 C19 C18 120.6(9) . . ? C17 O20 C21 116.3(9) . . ? C19 O22 C23 118.1(8) . . ? C29 C24 C25 121.3(10) . . ? C29 C24 N12 119.0(9) . . ? C25 C24 N12 119.6(9) . . ? C26 C25 C24 117.1(9) . . ? C27 C26 C25 123.4(9) . . ? C26 C27 C28 119.1(9) . . ? C26 C27 C30 123.0(9) . . ? C28 C27 C30 117.9(9) . . ? C27 C28 C29 118.9(10) . . ? C24 C29 C28 120.0(9) . . ? O31 C30 N32 121.7(9) . . ? O31 C30 C27 123.3(9) . . ? N32 C30 C27 114.9(8) . . ? C30 N32 C33 128.3(8) . . ? C34 C33 C38 119.5(9) . . ? C34 C33 N32 118.1(9) . . ? C38 C33 N32 122.3(8) . . ? C33 C34 C35 121.0(9) . . ? C36 C35 C34 119.5(8) . . ? C37 C36 C35 119.1(9) . . ? C37 C36 C39 119.9(8) . . ? C35 C36 C39 121.1(8) . . ? C36 C37 C38 122.1(9) . . ? C37 C38 C33 118.6(8) . . ? O40 C39 N41 122.5(8) . . ? O40 C39 C36 118.3(8) . . ? N41 C39 C36 119.2(7) . . ? C39 N41 C42 120.9(7) . . ? C39 N41 C51 119.1(7) . . ? C42 N41 C51 116.8(7) . . ? C43 C42 C47 120.1(9) . . ? C43 C42 N41 120.9(8) . . ? C47 C42 N41 119.0(9) . . ? C42 C43 C44 120.5(9) . . ? C43 C44 C45 119.0(8) . . ? C46 C45 C44 120.6(8) . . ? C46 C45 C48 120.0(8) . . ? C44 C45 C48 119.4(7) . . ? C45 C46 C47 119.0(8) . . ? C42 C47 C46 120.7(9) . . ? O50 C48 O49 125.7(8) . . ? O50 C48 C45 121.8(9) . . ? O49 C48 C45 112.5(8) . . ? N41 C51 C52 114.7(8) . . ? C53 C52 C57 117.2(9) . . ? C53 C52 C51 121.4(9) . . ? C57 C52 C51 121.4(9) . . ? C52 C53 C54 124.0(11) . . ? C55 C54 C53 118.5(11) . . ? C54 C55 O58 125.0(11) . . ? C54 C55 C56 121.5(10) . . ? O58 C55 C56 113.5(11) . . ? C55 C56 C57 118.0(10) . . ? O60 C57 C52 115.4(9) . . ? O60 C57 C56 123.7(10) . . ? C52 C57 C56 120.8(10) . . ? C55 O58 C59 117.8(10) . . ? C57 O60 C61 116.7(10) . . ? 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 C6 C1 C2 C3 -0.3(14) . . . . ? C10 C1 C2 C3 176.0(8) . . . . ? C1 C2 C3 C4 1.2(14) . . . . ? C2 C3 C4 C5 -2.1(15) . . . . ? C2 C3 C4 N7 -174.8(8) . . . . ? C3 C4 C5 C6 2.1(16) . . . . ? N7 C4 C5 C6 174.8(9) . . . . ? C4 C5 C6 C1 -1.2(16) . . . . ? C2 C1 C6 C5 0.3(15) . . . . ? C10 C1 C6 C5 -176.0(9) . . . . ? C3 C4 N7 O9 174.3(10) . . . . ? C5 C4 N7 O9 1.3(15) . . . . ? C3 C4 N7 O8 -9.0(15) . . . . ? C5 C4 N7 O8 177.9(10) . . . . ? C6 C1 C10 O11 56.4(14) . . . . ? C2 C1 C10 O11 -119.9(12) . . . . ? C6 C1 C10 N12 -131.3(10) . . . . ? C2 C1 C10 N12 52.4(13) . . . . ? O11 C10 N12 C24 -169.7(10) . . . . ? C1 C10 N12 C24 18.1(14) . . . . ? O11 C10 N12 C13 1.8(16) . . . . ? C1 C10 N12 C13 -170.4(8) . . . . ? C10 N12 C13 C14 100.1(10) . . . . ? C24 N12 C13 C14 -87.9(10) . . . . ? N12 C13 C14 C19 150.2(8) . . . . ? N12 C13 C14 C15 -26.5(13) . . . . ? C19 C14 C15 C16 1.8(15) . . . . ? C13 C14 C15 C16 178.5(10) . . . . ? C14 C15 C16 C17 -2.1(17) . . . . ? C15 C16 C17 O20 -178.0(10) . . . . ? C15 C16 C17 C18 1.7(16) . . . . ? O20 C17 C18 C19 178.6(9) . . . . ? C16 C17 C18 C19 -1.1(15) . . . . ? C15 C14 C19 O22 -180.0(9) . . . . ? C13 C14 C19 O22 3.3(12) . . . . ? C15 C14 C19 C18 -1.2(14) . . . . ? C13 C14 C19 C18 -177.9(8) . . . . ? C17 C18 C19 O22 179.5(9) . . . . ? C17 C18 C19 C14 0.8(13) . . . . ? C16 C17 O20 C21 -0.4(16) . . . . ? C18 C17 O20 C21 179.8(10) . . . . ? C14 C19 O22 C23 -172.5(9) . . . . ? C18 C19 O22 C23 8.8(13) . . . . ? C10 N12 C24 C29 -120.5(11) . . . . ? C13 N12 C24 C29 67.9(11) . . . . ? C10 N12 C24 C25 59.6(13) . . . . ? C13 N12 C24 C25 -112.1(10) . . . . ? C29 C24 C25 C26 4.7(13) . . . . ? N12 C24 C25 C26 -175.4(8) . . . . ? C24 C25 C26 C27 -3.4(14) . . . . ? C25 C26 C27 C28 0.3(15) . . . . ? C25 C26 C27 C30 -178.5(9) . . . . ? C26 C27 C28 C29 1.6(14) . . . . ? C30 C27 C28 C29 -179.5(9) . . . . ? C25 C24 C29 C28 -3.0(14) . . . . ? N12 C24 C29 C28 177.1(8) . . . . ? C27 C28 C29 C24 -0.3(14) . . . . ? C26 C27 C30 O31 146.6(10) . . . . ? C28 C27 C30 O31 -32.2(15) . . . . ? C26 C27 C30 N32 -34.1(13) . . . . ? C28 C27 C30 N32 147.1(9) . . . . ? O31 C30 N32 C33 -6.6(16) . . . . ? C27 C30 N32 C33 174.1(9) . . . . ? C30 N32 C33 C34 161.3(9) . . . . ? C30 N32 C33 C38 -22.7(15) . . . . ? C38 C33 C34 C35 -3.5(15) . . . . ? N32 C33 C34 C35 172.7(8) . . . . ? C33 C34 C35 C36 0.8(14) . . . . ? C34 C35 C36 C37 2.8(13) . . . . ? C34 C35 C36 C39 -178.8(8) . . . . ? C35 C36 C37 C38 -3.9(14) . . . . ? C39 C36 C37 C38 177.8(9) . . . . ? C36 C37 C38 C33 1.2(15) . . . . ? C34 C33 C38 C37 2.5(15) . . . . ? N32 C33 C38 C37 -173.5(9) . . . . ? C37 C36 C39 O40 41.5(12) . . . . ? C35 C36 C39 O40 -136.8(9) . . . . ? C37 C36 C39 N41 -137.5(9) . . . . ? C35 C36 C39 N41 44.2(12) . . . . ? O40 C39 N41 C42 -155.1(9) . . . . ? C36 C39 N41 C42 23.8(12) . . . . ? O40 C39 N41 C51 4.3(14) . . . . ? C36 C39 N41 C51 -176.7(8) . . . . ? C39 N41 C42 C43 -127.6(9) . . . . ? C51 N41 C42 C43 72.5(11) . . . . ? C39 N41 C42 C47 56.3(12) . . . . ? C51 N41 C42 C47 -103.6(10) . . . . ? C47 C42 C43 C44 -1.7(13) . . . . ? N41 C42 C43 C44 -177.8(8) . . . . ? C42 C43 C44 C45 3.8(13) . . . . ? C43 C44 C45 C46 -3.6(12) . . . . ? C43 C44 C45 C48 175.0(8) . . . . ? C44 C45 C46 C47 1.2(12) . . . . ? C48 C45 C46 C47 -177.3(8) . . . . ? C43 C42 C47 C46 -0.7(14) . . . . ? N41 C42 C47 C46 175.4(8) . . . . ? C45 C46 C47 C42 0.9(14) . . . . ? C46 C45 C48 O50 24.0(13) . . . . ? C44 C45 C48 O50 -154.5(8) . . . . ? C46 C45 C48 O49 -157.7(8) . . . . ? C44 C45 C48 O49 23.7(11) . . . . ? C39 N41 C51 C52 132.4(9) . . . . ? C42 N41 C51 C52 -67.4(11) . . . . ? N41 C51 C52 C53 113.7(10) . . . . ? N41 C51 C52 C57 -65.9(11) . . . . ? C57 C52 C53 C54 -4.6(15) . . . . ? C51 C52 C53 C54 175.8(9) . . . . ? C52 C53 C54 C55 4.1(17) . . . . ? C53 C54 C55 O58 -179.2(10) . . . . ? C53 C54 C55 C56 -2.0(17) . . . . ? C54 C55 C56 C57 0.8(16) . . . . ? O58 C55 C56 C57 178.2(9) . . . . ? C53 C52 C57 O60 179.5(8) . . . . ? C51 C52 C57 O60 -0.9(13) . . . . ? C53 C52 C57 C56 3.1(14) . . . . ? C51 C52 C57 C56 -177.2(9) . . . . ? C55 C56 C57 O60 -177.4(9) . . . . ? C55 C56 C57 C52 -1.3(15) . . . . ? C54 C55 O58 C59 10.6(17) . . . . ? C56 C55 O58 C59 -166.8(11) . . . . ? C52 C57 O60 C61 175.2(10) . . . . ? C56 C57 O60 C61 -8.5(15) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1W O31 0.94 2.21 3.14(2) 174.4 . O1W H2W O58 0.85 2.07 2.92(2) 179.9 3_554 N32 H32 O50 0.82 2.19 2.976(10) 160.7 4_445 O49 H49 O40 0.78 1.84 2.520(9) 145.1 1_545 _diffrn_measured_fraction_theta_max 0.935 _diffrn_reflns_theta_full 69.99 _diffrn_measured_fraction_theta_full 0.935 _refine_diff_density_max 0.227 _refine_diff_density_min -0.325 _refine_diff_density_rms 0.061