data_10078 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H30 N10 O3' _chemical_formula_sum 'C30 H30 N10 O3' _chemical_formula_weight 578.64 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7312(11) _cell_length_b 12.8400(17) _cell_length_c 13.6820(18) _cell_angle_alpha 91.989(3) _cell_angle_beta 107.888(2) _cell_angle_gamma 100.753(2) _cell_volume 1427.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6918 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 28.27 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9519 _exptl_absorpt_correction_T_max 0.9782 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2001)' _exptl_special_details ; ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD Bruker APEX' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 16034 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0486 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 28.34 _reflns_number_total 7004 _reflns_number_gt 5280 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART (Bruker, 2007)' _computing_cell_refinement 'SAINT (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; ; _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^)+(0.0640P)^2^+0.2800P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7004 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0699 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.1273 _refine_ls_wR_factor_gt 0.1166 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.001 _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 N1 N 0.47426(14) 0.69529(10) 0.25616(10) 0.0181(3) Uani 1 1 d . . . C2 C 0.63542(18) 0.73066(12) 0.33603(12) 0.0212(3) Uani 1 1 d . . . H2A H 0.6514 0.8073 0.3580 0.025 Uiso 1 1 calc R . . H2B H 0.7234 0.7217 0.3069 0.025 Uiso 1 1 calc R . . C3 C 0.64859(19) 0.66759(12) 0.42896(12) 0.0216(3) Uani 1 1 d . . . H3A H 0.7596 0.6901 0.4804 0.026 Uiso 1 1 calc R . . H3B H 0.5665 0.6803 0.4618 0.026 Uiso 1 1 calc R . . N4 N 0.61877(17) 0.55550(11) 0.39392(11) 0.0241(3) Uani 1 1 d . . . H4 H 0.552(2) 0.5333(14) 0.3328(15) 0.029 Uiso 1 1 d . . . C5 C 0.68150(18) 0.48313(12) 0.45324(12) 0.0207(3) Uani 1 1 d . . . O6 O 0.77408(14) 0.50444(9) 0.54305(9) 0.0275(3) Uani 1 1 d . . . N7 N 0.63195(16) 0.38090(10) 0.40490(11) 0.0227(3) Uani 1 1 d . . . H7 H 0.556(2) 0.3695(14) 0.3438(15) 0.027 Uiso 1 1 d . . . C8 C 0.68359(18) 0.28997(12) 0.44539(12) 0.0195(3) Uani 1 1 d . . . C9 C 0.84255(18) 0.29241(13) 0.51176(12) 0.0210(3) Uani 1 1 d . . . H9 H 0.9198 0.3581 0.5336 0.025 Uiso 1 1 calc R . . C10 C 0.88648(18) 0.19855(13) 0.54526(12) 0.0229(3) Uani 1 1 d . . . H10 H 0.9934 0.2004 0.5918 0.027 Uiso 1 1 calc R . . C11 C 0.77537(18) 0.10098(13) 0.51142(12) 0.0213(3) Uani 1 1 d . . . C12 C 0.61690(19) 0.09877(13) 0.44493(12) 0.0220(3) Uani 1 1 d . . . H12 H 0.5406 0.0329 0.4214 0.026 Uiso 1 1 calc R . . C13 C 0.57179(18) 0.19262(13) 0.41365(12) 0.0219(3) Uani 1 1 d . . . H13 H 0.4631 0.1911 0.3699 0.026 Uiso 1 1 calc R . . C14 C 0.82175(19) 0.00261(13) 0.54335(13) 0.0244(3) Uani 1 1 d . . . N15 N 0.85542(18) -0.07739(12) 0.56706(12) 0.0317(3) Uani 1 1 d . . . C16 C 0.48721(18) 0.70518(12) 0.15175(12) 0.0207(3) Uani 1 1 d . . . H16A H 0.5845 0.7609 0.1555 0.025 Uiso 1 1 calc R . . H16B H 0.3883 0.7274 0.1071 0.025 Uiso 1 1 calc R . . C17 C 0.50285(18) 0.60053(12) 0.10478(12) 0.0224(3) Uani 1 1 d . . . H17A H 0.5388 0.6139 0.0436 0.027 Uiso 1 1 calc R . . H17B H 0.5892 0.5723 0.1556 0.027 Uiso 1 1 calc R . . N18 N 0.35045(16) 0.52019(11) 0.07389(11) 0.0217(3) Uani 1 1 d . . . H18 H 0.271(2) 0.5259(14) 0.0149(14) 0.026 Uiso 1 1 d . . . C19 C 0.32991(18) 0.43072(12) 0.12156(12) 0.0196(3) Uani 1 1 d . . . O20 O 0.42806(13) 0.41621(9) 0.20382(8) 0.0247(3) Uani 1 1 d . . . N21 N 0.18988(16) 0.35612(11) 0.06846(11) 0.0229(3) Uani 1 1 d . . . H21 H 0.127(2) 0.3737(14) 0.0157(15) 0.027 Uiso 1 1 d . . . C22 C 0.13868(18) 0.25337(12) 0.09394(12) 0.0203(3) Uani 1 1 d . . . C23 C 0.23967(18) 0.20274(13) 0.16873(13) 0.0243(4) Uani 1 1 d . . . H23 H 0.3494 0.2382 0.2054 0.029 Uiso 1 1 calc R . . C24 C 0.18028(19) 0.10116(13) 0.18949(13) 0.0248(4) Uani 1 1 d . . . H24 H 0.2496 0.0677 0.2410 0.030 Uiso 1 1 calc R . . C25 C 0.02084(19) 0.04733(12) 0.13623(12) 0.0216(3) Uani 1 1 d . . . C26 C -0.07891(19) 0.09605(13) 0.05917(12) 0.0225(3) Uani 1 1 d . . . H26 H -0.1871 0.0593 0.0207 0.027 Uiso 1 1 calc R . . C27 C -0.02035(18) 0.19738(13) 0.03904(12) 0.0222(3) Uani 1 1 d . . . H27 H -0.0894 0.2301 -0.0133 0.027 Uiso 1 1 calc R . . C28 C -0.04294(19) -0.05489(14) 0.16352(13) 0.0255(4) Uani 1 1 d . . . N29 N -0.09494(18) -0.13534(12) 0.18772(13) 0.0346(4) Uani 1 1 d . . . C30 C 0.34893(18) 0.74775(12) 0.27448(12) 0.0204(3) Uani 1 1 d . . . H30A H 0.3634 0.8205 0.2522 0.024 Uiso 1 1 calc R . . H30B H 0.3642 0.7543 0.3493 0.024 Uiso 1 1 calc R . . C31 C 0.17606(18) 0.68683(12) 0.21693(13) 0.0227(3) Uani 1 1 d . . . H31A H 0.0962 0.7306 0.2219 0.027 Uiso 1 1 calc R . . H31B H 0.1644 0.6733 0.1431 0.027 Uiso 1 1 calc R . . N32 N 0.13870(16) 0.58604(10) 0.25831(11) 0.0219(3) Uani 1 1 d . . . H32 H 0.196(2) 0.5776(14) 0.3183(15) 0.026 Uiso 1 1 d . . . C33 C 0.01015(18) 0.50869(12) 0.20602(12) 0.0200(3) Uani 1 1 d . . . O34 O -0.07956(13) 0.51557(9) 0.11746(8) 0.0266(3) Uani 1 1 d . . . N35 N -0.00944(16) 0.42124(10) 0.25991(11) 0.0227(3) Uani 1 1 d . . . H35 H 0.067(2) 0.4254(14) 0.3236(15) 0.027 Uiso 1 1 d . . . C36 C -0.12652(18) 0.32606(12) 0.22831(12) 0.0194(3) Uani 1 1 d . . . C37 C -0.27653(18) 0.31627(13) 0.14948(12) 0.0217(3) Uani 1 1 d . . . H37 H -0.3032 0.3763 0.1144 0.026 Uiso 1 1 calc R . . C38 C -0.38580(18) 0.21925(13) 0.12271(12) 0.0226(3) Uani 1 1 d . . . H38 H -0.4865 0.2123 0.0681 0.027 Uiso 1 1 calc R . . C39 C -0.34934(18) 0.13136(12) 0.17535(12) 0.0212(3) Uani 1 1 d . . . C40 C -0.20084(19) 0.14143(13) 0.25583(12) 0.0215(3) Uani 1 1 d . . . H40 H -0.1759 0.0821 0.2926 0.026 Uiso 1 1 calc R . . C41 C -0.09091(18) 0.23809(12) 0.28139(12) 0.0199(3) Uani 1 1 d . . . H41 H 0.0101 0.2449 0.3357 0.024 Uiso 1 1 calc R . . C42 C -0.46353(19) 0.03045(13) 0.14634(13) 0.0257(4) Uani 1 1 d . . . N43 N -0.55660(18) -0.04917(12) 0.12340(13) 0.0355(4) Uani 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 N1 0.0187(6) 0.0180(6) 0.0151(6) 0.0035(5) 0.0015(5) 0.0041(5) C2 0.0210(7) 0.0191(8) 0.0185(8) 0.0024(6) 0.0010(6) 0.0013(6) C3 0.0246(7) 0.0184(8) 0.0181(8) 0.0018(6) 0.0013(6) 0.0045(6) N4 0.0296(7) 0.0202(7) 0.0151(7) 0.0020(5) -0.0045(6) 0.0071(5) C5 0.0214(7) 0.0217(8) 0.0169(8) 0.0033(6) 0.0028(6) 0.0052(6) O6 0.0346(6) 0.0226(6) 0.0167(6) 0.0028(5) -0.0047(5) 0.0065(5) N7 0.0270(7) 0.0198(7) 0.0154(7) 0.0030(5) -0.0031(5) 0.0075(5) C8 0.0248(7) 0.0202(8) 0.0141(7) 0.0040(6) 0.0049(6) 0.0077(6) C9 0.0200(7) 0.0216(8) 0.0188(8) 0.0020(6) 0.0031(6) 0.0031(6) C10 0.0212(7) 0.0269(9) 0.0202(8) 0.0043(7) 0.0035(6) 0.0091(6) C11 0.0243(7) 0.0227(8) 0.0189(8) 0.0061(6) 0.0069(6) 0.0090(6) C12 0.0234(7) 0.0215(8) 0.0189(8) 0.0027(6) 0.0048(6) 0.0026(6) C13 0.0211(7) 0.0251(8) 0.0173(8) 0.0042(6) 0.0020(6) 0.0062(6) C14 0.0251(8) 0.0263(9) 0.0211(8) 0.0034(7) 0.0049(6) 0.0075(6) N15 0.0363(8) 0.0275(8) 0.0296(8) 0.0061(6) 0.0044(7) 0.0120(6) C16 0.0220(7) 0.0212(8) 0.0165(8) 0.0044(6) 0.0036(6) 0.0022(6) C17 0.0226(7) 0.0257(9) 0.0180(8) 0.0028(6) 0.0051(6) 0.0052(6) N18 0.0228(6) 0.0214(7) 0.0164(7) 0.0028(5) -0.0003(5) 0.0047(5) C19 0.0221(7) 0.0206(8) 0.0159(8) 0.0008(6) 0.0038(6) 0.0078(6) O20 0.0261(6) 0.0236(6) 0.0181(6) 0.0029(5) -0.0036(5) 0.0081(4) N21 0.0232(6) 0.0241(7) 0.0161(7) 0.0064(6) -0.0020(5) 0.0054(5) C22 0.0232(7) 0.0215(8) 0.0171(8) 0.0036(6) 0.0064(6) 0.0064(6) C23 0.0198(7) 0.0268(9) 0.0233(9) 0.0050(7) 0.0018(6) 0.0056(6) C24 0.0247(8) 0.0259(9) 0.0229(9) 0.0063(7) 0.0037(6) 0.0088(6) C25 0.0245(7) 0.0210(8) 0.0208(8) 0.0025(6) 0.0086(6) 0.0063(6) C26 0.0219(7) 0.0251(8) 0.0188(8) -0.0001(6) 0.0046(6) 0.0044(6) C27 0.0237(7) 0.0268(9) 0.0149(8) 0.0046(6) 0.0021(6) 0.0084(6) C28 0.0258(8) 0.0257(9) 0.0260(9) 0.0012(7) 0.0081(7) 0.0080(7) N29 0.0302(8) 0.0300(9) 0.0443(10) 0.0096(7) 0.0120(7) 0.0070(6) C30 0.0244(7) 0.0159(7) 0.0204(8) 0.0047(6) 0.0058(6) 0.0050(6) C31 0.0221(7) 0.0211(8) 0.0239(9) 0.0094(6) 0.0041(6) 0.0066(6) N32 0.0227(6) 0.0212(7) 0.0164(7) 0.0084(6) -0.0010(5) 0.0025(5) C33 0.0205(7) 0.0232(8) 0.0164(8) 0.0041(6) 0.0046(6) 0.0070(6) O34 0.0265(6) 0.0284(6) 0.0169(6) 0.0075(5) -0.0030(5) 0.0020(5) N35 0.0250(7) 0.0199(7) 0.0163(7) 0.0053(5) -0.0018(5) 0.0014(5) C36 0.0207(7) 0.0215(8) 0.0150(7) 0.0018(6) 0.0046(6) 0.0035(6) C37 0.0224(7) 0.0225(8) 0.0197(8) 0.0072(6) 0.0044(6) 0.0066(6) C38 0.0190(7) 0.0257(8) 0.0202(8) 0.0047(7) 0.0019(6) 0.0046(6) C39 0.0220(7) 0.0217(8) 0.0199(8) 0.0032(6) 0.0072(6) 0.0032(6) C40 0.0252(7) 0.0232(8) 0.0178(8) 0.0040(6) 0.0076(6) 0.0080(6) C41 0.0206(7) 0.0252(8) 0.0134(7) 0.0027(6) 0.0035(6) 0.0065(6) C42 0.0252(8) 0.0250(9) 0.0252(9) 0.0084(7) 0.0042(7) 0.0064(7) N43 0.0318(8) 0.0256(8) 0.0394(9) 0.0104(7) -0.0008(7) 0.0018(6) _geom_special_details ; ; 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 N1 C30 1.4648(19) . ? N1 C2 1.4706(18) . ? N1 C16 1.475(2) . ? C2 C3 1.517(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N4 1.451(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? N4 C5 1.338(2) . ? N4 H4 0.863(19) . ? C5 O6 1.2338(18) . ? C5 N7 1.378(2) . ? N7 C8 1.4004(19) . ? N7 H7 0.881(19) . ? C8 C13 1.397(2) . ? C8 C9 1.400(2) . ? C9 C10 1.383(2) . ? C9 H9 0.9500 . ? C10 C11 1.398(2) . ? C10 H10 0.9500 . ? C11 C12 1.398(2) . ? C11 C14 1.439(2) . ? C12 C13 1.378(2) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 N15 1.151(2) . ? C16 C17 1.516(2) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 N18 1.4578(19) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? N18 C19 1.351(2) . ? N18 H18 0.906(18) . ? C19 O20 1.2318(18) . ? C19 N21 1.3818(19) . ? N21 C22 1.403(2) . ? N21 H21 0.831(19) . ? C22 C23 1.398(2) . ? C22 C27 1.399(2) . ? C23 C24 1.384(2) . ? C23 H23 0.9500 . ? C24 C25 1.389(2) . ? C24 H24 0.9500 . ? C25 C26 1.395(2) . ? C25 C28 1.436(2) . ? C26 C27 1.376(2) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 N29 1.151(2) . ? C30 C31 1.516(2) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 N32 1.452(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? N32 C33 1.3415(19) . ? N32 H32 0.842(19) . ? C33 O34 1.2408(18) . ? C33 N35 1.377(2) . ? N35 C36 1.3969(19) . ? N35 H35 0.914(19) . ? C36 C41 1.396(2) . ? C36 C37 1.399(2) . ? C37 C38 1.381(2) . ? C37 H37 0.9500 . ? C38 C39 1.394(2) . ? C38 H38 0.9500 . ? C39 C40 1.400(2) . ? C39 C42 1.439(2) . ? C40 C41 1.380(2) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 N43 1.147(2) . ? 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 C30 N1 C2 112.22(12) . . ? C30 N1 C16 112.90(12) . . ? C2 N1 C16 111.36(12) . . ? N1 C2 C3 111.25(12) . . ? N1 C2 H2A 109.4 . . ? C3 C2 H2A 109.4 . . ? N1 C2 H2B 109.4 . . ? C3 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? N4 C3 C2 108.16(13) . . ? N4 C3 H3A 110.1 . . ? C2 C3 H3A 110.1 . . ? N4 C3 H3B 110.1 . . ? C2 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? C5 N4 C3 123.74(13) . . ? C5 N4 H4 117.9(12) . . ? C3 N4 H4 118.3(12) . . ? O6 C5 N4 123.92(15) . . ? O6 C5 N7 122.42(14) . . ? N4 C5 N7 113.65(13) . . ? C5 N7 C8 126.61(13) . . ? C5 N7 H7 118.0(12) . . ? C8 N7 H7 115.3(12) . . ? C13 C8 C9 119.46(14) . . ? C13 C8 N7 117.53(13) . . ? C9 C8 N7 122.95(14) . . ? C10 C9 C8 119.59(14) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C9 C10 C11 120.75(14) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C12 C11 C10 119.51(14) . . ? C12 C11 C14 119.38(14) . . ? C10 C11 C14 121.11(14) . . ? C13 C12 C11 119.72(14) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C12 C13 C8 120.94(14) . . ? C12 C13 H13 119.5 . . ? C8 C13 H13 119.5 . . ? N15 C14 C11 178.32(18) . . ? N1 C16 C17 111.13(13) . . ? N1 C16 H16A 109.4 . . ? C17 C16 H16A 109.4 . . ? N1 C16 H16B 109.4 . . ? C17 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? N18 C17 C16 113.49(13) . . ? N18 C17 H17A 108.9 . . ? C16 C17 H17A 108.9 . . ? N18 C17 H17B 108.9 . . ? C16 C17 H17B 108.9 . . ? H17A C17 H17B 107.7 . . ? C19 N18 C17 123.19(13) . . ? C19 N18 H18 117.8(11) . . ? C17 N18 H18 118.4(11) . . ? O20 C19 N18 123.21(14) . . ? O20 C19 N21 123.11(14) . . ? N18 C19 N21 113.67(13) . . ? C19 N21 C22 127.70(13) . . ? C19 N21 H21 117.2(12) . . ? C22 N21 H21 115.1(12) . . ? C23 C22 C27 118.30(14) . . ? C23 C22 N21 123.55(14) . . ? C27 C22 N21 118.12(14) . . ? C24 C23 C22 120.17(14) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C23 C24 C25 121.00(15) . . ? C23 C24 H24 119.5 . . ? C25 C24 H24 119.5 . . ? C24 C25 C26 119.13(15) . . ? C24 C25 C28 120.37(15) . . ? C26 C25 C28 120.43(14) . . ? C27 C26 C25 119.88(14) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C22 121.47(14) . . ? C26 C27 H27 119.3 . . ? C22 C27 H27 119.3 . . ? N29 C28 C25 178.01(18) . . ? N1 C30 C31 112.07(13) . . ? N1 C30 H30A 109.2 . . ? C31 C30 H30A 109.2 . . ? N1 C30 H30B 109.2 . . ? C31 C30 H30B 109.2 . . ? H30A C30 H30B 107.9 . . ? N32 C31 C30 111.61(13) . . ? N32 C31 H31A 109.3 . . ? C30 C31 H31A 109.3 . . ? N32 C31 H31B 109.3 . . ? C30 C31 H31B 109.3 . . ? H31A C31 H31B 108.0 . . ? C33 N32 C31 121.78(13) . . ? C33 N32 H32 119.2(12) . . ? C31 N32 H32 118.9(12) . . ? O34 C33 N32 122.82(15) . . ? O34 C33 N35 124.00(14) . . ? N32 C33 N35 113.17(13) . . ? C33 N35 C36 128.53(13) . . ? C33 N35 H35 115.2(11) . . ? C36 N35 H35 116.2(11) . . ? C41 C36 N35 117.07(13) . . ? C41 C36 C37 119.49(14) . . ? N35 C36 C37 123.42(14) . . ? C38 C37 C36 119.91(14) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C37 C38 C39 120.44(14) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C38 C39 C40 119.82(14) . . ? C38 C39 C42 119.98(14) . . ? C40 C39 C42 120.20(14) . . ? C41 C40 C39 119.58(15) . . ? C41 C40 H40 120.2 . . ? C39 C40 H40 120.2 . . ? C40 C41 C36 120.74(14) . . ? C40 C41 H41 119.6 . . ? C36 C41 H41 119.6 . . ? N43 C42 C39 178.85(19) . . ? 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 C30 N1 C2 C3 84.97(15) . . . . ? C16 N1 C2 C3 -147.35(13) . . . . ? N1 C2 C3 N4 57.03(17) . . . . ? C2 C3 N4 C5 152.22(15) . . . . ? C3 N4 C5 O6 -1.7(3) . . . . ? C3 N4 C5 N7 177.80(14) . . . . ? O6 C5 N7 C8 -4.0(3) . . . . ? N4 C5 N7 C8 176.54(15) . . . . ? C5 N7 C8 C13 149.07(16) . . . . ? C5 N7 C8 C9 -33.7(2) . . . . ? C13 C8 C9 C10 -0.2(2) . . . . ? N7 C8 C9 C10 -177.38(15) . . . . ? C8 C9 C10 C11 1.7(2) . . . . ? C9 C10 C11 C12 -1.5(2) . . . . ? C9 C10 C11 C14 178.04(15) . . . . ? C10 C11 C12 C13 -0.1(2) . . . . ? C14 C11 C12 C13 -179.72(15) . . . . ? C11 C12 C13 C8 1.6(2) . . . . ? C9 C8 C13 C12 -1.4(2) . . . . ? N7 C8 C13 C12 175.86(15) . . . . ? #C12 C11 C14 N15 12(7) . . . . ? #C10 C11 C14 N15 -168(6) . . . . ? C30 N1 C16 C17 -136.97(13) . . . . ? C2 N1 C16 C17 95.73(14) . . . . ? N1 C16 C17 N18 72.55(16) . . . . ? C16 C17 N18 C19 -111.63(17) . . . . ? C17 N18 C19 O20 10.9(2) . . . . ? C17 N18 C19 N21 -168.06(14) . . . . ? O20 C19 N21 C22 -2.9(3) . . . . ? N18 C19 N21 C22 176.01(14) . . . . ? C19 N21 C22 C23 -12.5(3) . . . . ? C19 N21 C22 C27 169.68(15) . . . . ? C27 C22 C23 C24 -2.1(2) . . . . ? N21 C22 C23 C24 -179.94(15) . . . . ? C22 C23 C24 C25 0.6(3) . . . . ? C23 C24 C25 C26 1.4(2) . . . . ? C23 C24 C25 C28 -175.61(15) . . . . ? C24 C25 C26 C27 -1.9(2) . . . . ? C28 C25 C26 C27 175.13(15) . . . . ? C25 C26 C27 C22 0.4(2) . . . . ? C23 C22 C27 C26 1.6(2) . . . . ? N21 C22 C27 C26 179.59(15) . . . . ? #C24 C25 C28 N29 80(5) . . . . ? #C26 C25 C28 N29 -97(5) . . . . ? C2 N1 C30 C31 -160.34(13) . . . . ? C16 N1 C30 C31 72.82(16) . . . . ? N1 C30 C31 N32 68.32(17) . . . . ? C30 C31 N32 C33 -164.31(14) . . . . ? C31 N32 C33 O34 3.8(2) . . . . ? C31 N32 C33 N35 -177.18(14) . . . . ? O34 C33 N35 C36 0.8(3) . . . . ? N32 C33 N35 C36 -178.21(15) . . . . ? C33 N35 C36 C41 160.11(15) . . . . ? C33 N35 C36 C37 -21.8(3) . . . . ? C41 C36 C37 C38 -1.9(2) . . . . ? N35 C36 C37 C38 179.96(15) . . . . ? C36 C37 C38 C39 1.5(2) . . . . ? C37 C38 C39 C40 -0.1(2) . . . . ? C37 C38 C39 C42 -179.56(15) . . . . ? C38 C39 C40 C41 -0.8(2) . . . . ? C42 C39 C40 C41 178.63(15) . . . . ? C39 C40 C41 C36 0.4(2) . . . . ? N35 C36 C41 C40 179.24(14) . . . . ? C37 C36 C41 C40 1.0(2) . . . . ? #C38 C39 C42 N43 -54(10) . . . . ? #C40 C39 C42 N43 126(10) . . . . ? 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 N4 H4 O20 0.863(19) 2.140(19) 2.9397(18) 154.0(17) . N7 H7 O20 0.881(19) 2.071(19) 2.8849(17) 153.2(16) . N18 H18 O34 0.906(18) 2.023(19) 2.8925(17) 160.6(16) 2_565 N21 H21 O34 0.831(19) 2.335(19) 3.0807(18) 149.8(16) 2_565 N32 H32 O6 0.842(19) 2.171(19) 2.9315(18) 150.2(16) 2_666 N32 H32 O6 0.842(19) 2.171(19) 2.9315(18) 150.2(16) 2_666 _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.292 _refine_diff_density_min -0.278 _refine_diff_density_rms 0.050 #===END