data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C H N O' _chemical_formula_weight 43.03 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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7365(16) _cell_length_b 12.0629(18) _cell_length_c 15.643(2) _cell_angle_alpha 71.062(2) _cell_angle_beta 84.577(2) _cell_angle_gamma 67.378(2) _cell_volume 1767.8(5) _cell_formula_units_Z 35 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 770 _exptl_absorpt_coefficient_mu 0.127 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 11772 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0334 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6090 _reflns_number_gt 4529 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6090 _refine_ls_number_parameters 398 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0668 _refine_ls_R_factor_gt 0.0472 _refine_ls_wR_factor_ref 0.1737 _refine_ls_wR_factor_gt 0.1447 _refine_ls_goodness_of_fit_ref 1.169 _refine_ls_restrained_S_all 1.169 _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 O1 O 0.21541(12) 0.56673(10) 0.19781(7) 0.0422(3) Uani 1 1 d . . . O2 O 0.35932(11) 0.22294(10) 0.25062(8) 0.0445(3) Uani 1 1 d . . . N1 N 0.03226(15) 0.57945(14) 0.36777(10) 0.0491(4) Uani 1 1 d . . . N2 N 0.06291(14) 0.46691(15) 0.35041(11) 0.0495(4) Uani 1 1 d . . . N3 N 0.20953(14) 0.61144(13) 0.09818(9) 0.0425(4) Uani 1 1 d . . . N4 N 0.46632(14) 0.12968(13) 0.21818(9) 0.0407(4) Uani 1 1 d . . . C1 C 0.2290(3) 0.6930(2) 0.46899(15) 0.0710(6) Uani 1 1 d . . . H1 H 0.2941 0.6159 0.5006 0.085 Uiso 1 1 calc R . . C2 C 0.2223(3) 0.8022(3) 0.48283(18) 0.0863(8) Uani 1 1 d . . . H2 H 0.2833 0.7975 0.5235 0.104 Uiso 1 1 calc R . . C3 C 0.1285(3) 0.9162(3) 0.4384(2) 0.0910(9) Uani 1 1 d . . . H3 H 0.1252 0.9895 0.4479 0.109 Uiso 1 1 calc R . . C4 C 0.0389(3) 0.9212(3) 0.3794(2) 0.0976(9) Uani 1 1 d . . . H4 H -0.0271 0.9987 0.3494 0.117 Uiso 1 1 calc R . . C5 C 0.0446(2) 0.8137(2) 0.36366(19) 0.0762(7) Uani 1 1 d . . . H5 H -0.0164 0.8200 0.3223 0.091 Uiso 1 1 calc R . . C6 C 0.13923(19) 0.69670(19) 0.40815(13) 0.0515(5) Uani 1 1 d . . . C7 C 0.14260(18) 0.58412(18) 0.38972(12) 0.0465(4) Uani 1 1 d . . . C8 C 0.26491(18) 0.46249(17) 0.39492(11) 0.0470(5) Uani 1 1 d . . . C9 C 0.20796(16) 0.40889(17) 0.33650(11) 0.0422(4) Uani 1 1 d . . . H9 H 0.2371 0.3172 0.3650 0.051 Uiso 1 1 calc R . . C10 C 0.2839(2) 0.3732(2) 0.49282(14) 0.0704(6) Uani 1 1 d . . . H10A H 0.3066 0.4103 0.5318 0.106 Uiso 1 1 calc R . . H10B H 0.3554 0.2936 0.4961 0.106 Uiso 1 1 calc R . . H10C H 0.2017 0.3598 0.5116 0.106 Uiso 1 1 calc R . . C11 C 0.39654(19) 0.4820(2) 0.36433(14) 0.0605(6) Uani 1 1 d . . . H11A H 0.3830 0.5418 0.3046 0.091 Uiso 1 1 calc R . . H11B H 0.4656 0.4028 0.3638 0.091 Uiso 1 1 calc R . . H11C H 0.4236 0.5136 0.4054 0.091 Uiso 1 1 calc R . . C12 C -0.03871(18) 0.44109(17) 0.32175(12) 0.0457(4) Uani 1 1 d . . . C13 C -0.17103(18) 0.52933(19) 0.30614(13) 0.0526(5) Uani 1 1 d . . . H13 H -0.1931 0.6064 0.3163 0.063 Uiso 1 1 calc R . . C14 C -0.2688(2) 0.5027(2) 0.27574(16) 0.0665(6) Uani 1 1 d . . . H14 H -0.3568 0.5621 0.2657 0.080 Uiso 1 1 calc R . . C15 C -0.2390(2) 0.3898(2) 0.25990(17) 0.0733(7) Uani 1 1 d . . . H15 H -0.3058 0.3731 0.2387 0.088 Uiso 1 1 calc R . . C16 C -0.1089(2) 0.3018(2) 0.27589(16) 0.0676(6) Uani 1 1 d . . . H16 H -0.0879 0.2252 0.2653 0.081 Uiso 1 1 calc R . . C17 C -0.0093(2) 0.32575(19) 0.30751(14) 0.0562(5) Uani 1 1 d . . . H17 H 0.0778 0.2647 0.3193 0.067 Uiso 1 1 calc R . . C18 C 0.23525(16) 0.43561(15) 0.23483(11) 0.0391(4) Uani 1 1 d . . . H18 H 0.1646 0.4241 0.2074 0.047 Uiso 1 1 calc R . . C19 C 0.06395(19) 0.6827(2) 0.06708(13) 0.0579(5) Uani 1 1 d . . . C20 C 0.0632(2) 0.7414(2) -0.03612(14) 0.0751(7) Uani 1 1 d . . . H20A H 0.0969 0.6738 -0.0631 0.090 Uiso 1 1 calc R . . H20B H -0.0293 0.7925 -0.0581 0.090 Uiso 1 1 calc R . . C21 C 0.1463(3) 0.8223(2) -0.06735(16) 0.0818(8) Uani 1 1 d . . . H21A H 0.1109 0.8938 -0.0443 0.098 Uiso 1 1 calc R . . H21B H 0.1438 0.8542 -0.1329 0.098 Uiso 1 1 calc R . . C22 C 0.2896(2) 0.7407(2) -0.03175(15) 0.0721(7) Uani 1 1 d . . . H22A H 0.3448 0.7913 -0.0508 0.087 Uiso 1 1 calc R . . H22B H 0.3249 0.6727 -0.0583 0.087 Uiso 1 1 calc R . . C23 C 0.3014(2) 0.68314(18) 0.07204(13) 0.0556(5) Uani 1 1 d . . . C24 C -0.0034(2) 0.5873(3) 0.08503(16) 0.0771(7) Uani 1 1 d . . . H24A H 0.0547 0.5160 0.0669 0.116 Uiso 1 1 calc R . . H24B H -0.0876 0.6262 0.0511 0.116 Uiso 1 1 calc R . . H24C H -0.0197 0.5596 0.1484 0.116 Uiso 1 1 calc R . . C25 C -0.0184(2) 0.7820(2) 0.11304(18) 0.0906(9) Uani 1 1 d . . . H25A H -0.0085 0.7437 0.1775 0.136 Uiso 1 1 calc R . . H25B H -0.1119 0.8144 0.0948 0.136 Uiso 1 1 calc R . . H25C H 0.0138 0.8500 0.0955 0.136 Uiso 1 1 calc R . . C26 C 0.2760(3) 0.7844(2) 0.11774(19) 0.0889(8) Uani 1 1 d . . . H26A H 0.1985 0.8577 0.0894 0.133 Uiso 1 1 calc R . . H26B H 0.3535 0.8071 0.1118 0.133 Uiso 1 1 calc R . . H26C H 0.2602 0.7516 0.1807 0.133 Uiso 1 1 calc R . . C27 C 0.4452(2) 0.5875(2) 0.09741(16) 0.0711(7) Uani 1 1 d . . . H27A H 0.4565 0.5532 0.1621 0.107 Uiso 1 1 calc R . . H27B H 0.5077 0.6285 0.0739 0.107 Uiso 1 1 calc R . . H27C H 0.4620 0.5204 0.0723 0.107 Uiso 1 1 calc R . . C28 C 0.37003(17) 0.34439(15) 0.21425(12) 0.0431(4) Uani 1 1 d . . . H28A H 0.3832 0.3648 0.1496 0.052 Uiso 1 1 calc R . . H28B H 0.4445 0.3467 0.2433 0.052 Uiso 1 1 calc R . . C29 C 0.5512(2) 0.03358(18) 0.29912(14) 0.0565(5) Uani 1 1 d . . . C30 C 0.6567(2) -0.0706(2) 0.26603(17) 0.0723(7) Uani 1 1 d . . . H30A H 0.7185 -0.0364 0.2279 0.087 Uiso 1 1 calc R . . H30B H 0.7086 -0.1384 0.3179 0.087 Uiso 1 1 calc R . . C31 C 0.5963(2) -0.1245(2) 0.21349(17) 0.0722(7) Uani 1 1 d . . . H31A H 0.6678 -0.1864 0.1915 0.087 Uiso 1 1 calc R . . H31B H 0.5411 -0.1664 0.2526 0.087 Uiso 1 1 calc R . . C32 C 0.5109(2) -0.01846(19) 0.13479(15) 0.0614(6) Uani 1 1 d . . . H32A H 0.4706 -0.0531 0.1022 0.074 Uiso 1 1 calc R . . H32B H 0.5688 0.0179 0.0938 0.074 Uiso 1 1 calc R . . C33 C 0.39859(18) 0.08663(17) 0.16331(12) 0.0467(4) Uani 1 1 d . . . C34 C 0.6240(3) 0.0984(2) 0.33328(19) 0.0854(8) Uani 1 1 d . . . H34A H 0.6673 0.1397 0.2839 0.128 Uiso 1 1 calc R . . H34B H 0.6906 0.0363 0.3791 0.128 Uiso 1 1 calc R . . H34C H 0.5598 0.1598 0.3583 0.128 Uiso 1 1 calc R . . C35 C 0.4723(3) -0.0216(2) 0.37803(15) 0.0813(8) Uani 1 1 d . . . H35A H 0.3931 0.0455 0.3872 0.122 Uiso 1 1 calc R . . H35B H 0.5286 -0.0632 0.4321 0.122 Uiso 1 1 calc R . . H35C H 0.4462 -0.0815 0.3638 0.122 Uiso 1 1 calc R . . C36 C 0.3380(2) 0.1987(2) 0.07874(14) 0.0667(6) Uani 1 1 d . . . H36A H 0.2640 0.2636 0.0950 0.100 Uiso 1 1 calc R . . H36B H 0.3063 0.1716 0.0368 0.100 Uiso 1 1 calc R . . H36C H 0.4057 0.2315 0.0512 0.100 Uiso 1 1 calc R . . C37 C 0.2864(2) 0.0423(2) 0.20890(16) 0.0647(6) Uani 1 1 d . . . H37A H 0.3252 -0.0380 0.2548 0.097 Uiso 1 1 calc R . . H37B H 0.2374 0.0339 0.1646 0.097 Uiso 1 1 calc R . . H37C H 0.2260 0.1031 0.2360 0.097 Uiso 1 1 calc 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 O1 0.0508(7) 0.0317(6) 0.0414(6) -0.0122(5) -0.0031(5) -0.0109(5) O2 0.0452(7) 0.0304(6) 0.0540(7) -0.0152(5) 0.0110(6) -0.0105(5) N1 0.0451(9) 0.0463(9) 0.0588(9) -0.0257(7) 0.0093(7) -0.0144(7) N2 0.0386(8) 0.0472(9) 0.0663(10) -0.0281(8) 0.0107(7) -0.0136(7) N3 0.0443(8) 0.0384(8) 0.0420(8) -0.0105(6) -0.0011(6) -0.0138(7) N4 0.0398(8) 0.0285(7) 0.0489(8) -0.0141(6) 0.0016(6) -0.0060(6) C1 0.0830(16) 0.0710(15) 0.0658(13) -0.0298(12) -0.0052(12) -0.0276(13) C2 0.106(2) 0.102(2) 0.0838(17) -0.0533(16) 0.0087(15) -0.0554(19) C3 0.097(2) 0.083(2) 0.128(2) -0.0694(19) 0.0353(19) -0.0482(18) C4 0.0879(19) 0.0576(16) 0.149(3) -0.0474(17) 0.0025(19) -0.0162(14) C5 0.0653(14) 0.0573(14) 0.1068(19) -0.0374(13) -0.0062(13) -0.0123(11) C6 0.0518(11) 0.0515(12) 0.0543(11) -0.0246(9) 0.0081(9) -0.0176(9) C7 0.0438(10) 0.0466(11) 0.0461(10) -0.0165(8) 0.0035(8) -0.0126(8) C8 0.0463(10) 0.0461(11) 0.0432(10) -0.0160(8) -0.0024(8) -0.0092(8) C9 0.0375(9) 0.0368(9) 0.0481(9) -0.0145(7) 0.0036(7) -0.0091(7) C10 0.0824(15) 0.0626(14) 0.0490(11) -0.0131(10) -0.0047(11) -0.0112(12) C11 0.0439(11) 0.0795(15) 0.0642(12) -0.0360(11) -0.0014(9) -0.0177(10) C12 0.0427(10) 0.0463(11) 0.0512(10) -0.0165(8) 0.0107(8) -0.0210(8) C13 0.0432(10) 0.0523(12) 0.0621(11) -0.0230(9) 0.0087(9) -0.0151(9) C14 0.0471(11) 0.0662(15) 0.0856(15) -0.0234(12) 0.0004(11) -0.0207(11) C15 0.0603(14) 0.0783(17) 0.0929(17) -0.0270(13) -0.0026(12) -0.0369(13) C16 0.0742(15) 0.0562(13) 0.0836(15) -0.0259(11) 0.0051(12) -0.0334(12) C17 0.0512(11) 0.0451(11) 0.0719(13) -0.0175(10) 0.0049(10) -0.0191(9) C18 0.0384(9) 0.0305(9) 0.0474(9) -0.0130(7) -0.0005(7) -0.0106(7) C19 0.0486(11) 0.0577(13) 0.0518(11) -0.0072(9) -0.0056(9) -0.0102(10) C20 0.0644(13) 0.0818(17) 0.0561(13) 0.0055(11) -0.0131(11) -0.0223(12) C21 0.0895(17) 0.0702(16) 0.0596(13) 0.0105(11) -0.0099(12) -0.0253(14) C22 0.0733(15) 0.0670(15) 0.0641(13) 0.0040(11) 0.0011(11) -0.0338(12) C23 0.0601(12) 0.0445(11) 0.0634(12) -0.0081(9) -0.0025(10) -0.0270(10) C24 0.0580(13) 0.0977(18) 0.0665(14) 0.0023(12) -0.0193(11) -0.0378(13) C25 0.0687(15) 0.0696(16) 0.0886(17) -0.0168(13) 0.0039(13) 0.0144(13) C26 0.119(2) 0.0545(14) 0.107(2) -0.0218(14) -0.0152(17) -0.0450(15) C27 0.0540(12) 0.0729(15) 0.0787(15) -0.0021(12) 0.0013(11) -0.0334(11) C28 0.0419(9) 0.0325(9) 0.0541(10) -0.0144(8) 0.0058(8) -0.0135(8) C29 0.0590(12) 0.0398(10) 0.0598(12) -0.0106(9) -0.0138(10) -0.0076(9) C30 0.0556(13) 0.0464(12) 0.0929(17) -0.0162(11) -0.0104(12) 0.0023(10) C31 0.0694(14) 0.0394(12) 0.0968(17) -0.0285(11) 0.0111(13) -0.0050(10) C32 0.0711(14) 0.0518(12) 0.0723(13) -0.0358(11) 0.0147(11) -0.0241(11) C33 0.0472(10) 0.0411(10) 0.0549(10) -0.0186(8) 0.0017(8) -0.0170(8) C34 0.0788(16) 0.0684(16) 0.1001(18) -0.0233(13) -0.0414(14) -0.0106(13) C35 0.109(2) 0.0546(14) 0.0582(13) -0.0041(11) -0.0009(13) -0.0184(13) C36 0.0734(14) 0.0656(14) 0.0593(12) -0.0188(11) -0.0142(11) -0.0212(12) C37 0.0589(13) 0.0598(13) 0.0847(15) -0.0290(11) 0.0037(11) -0.0273(11) _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 O1 C18 1.4324(19) . ? O1 N3 1.4733(17) . ? O2 C28 1.435(2) . ? O2 N4 1.4523(17) . ? N1 C7 1.290(2) . ? N1 N2 1.380(2) . ? N2 C12 1.390(2) . ? N2 C9 1.469(2) . ? N3 C23 1.496(2) . ? N3 C19 1.503(2) . ? N4 C29 1.493(2) . ? N4 C33 1.494(2) . ? C1 C2 1.377(4) . ? C1 C6 1.396(3) . ? C2 C3 1.355(4) . ? C3 C4 1.367(4) . ? C4 C5 1.375(4) . ? C5 C6 1.379(3) . ? C6 C7 1.464(3) . ? C7 C8 1.531(3) . ? C8 C11 1.528(3) . ? C8 C10 1.538(3) . ? C8 C9 1.556(3) . ? C9 C18 1.540(2) . ? C12 C17 1.391(3) . ? C12 C13 1.394(3) . ? C13 C14 1.373(3) . ? C14 C15 1.374(3) . ? C15 C16 1.376(3) . ? C16 C17 1.380(3) . ? C18 C28 1.525(2) . ? C19 C24 1.523(3) . ? C19 C25 1.535(3) . ? C19 C20 1.537(3) . ? C20 C21 1.505(3) . ? C21 C22 1.512(3) . ? C22 C23 1.541(3) . ? C23 C27 1.523(3) . ? C23 C26 1.533(3) . ? C29 C34 1.526(3) . ? C29 C30 1.532(3) . ? C29 C35 1.545(3) . ? C30 C31 1.514(3) . ? C31 C32 1.510(3) . ? C32 C33 1.533(3) . ? C33 C36 1.525(3) . ? C33 C37 1.527(3) . ? 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 C18 O1 N3 112.86(12) . . ? C28 O2 N4 110.51(11) . . ? C7 N1 N2 108.58(15) . . ? N1 N2 C12 119.85(15) . . ? N1 N2 C9 111.13(14) . . ? C12 N2 C9 125.84(16) . . ? O1 N3 C23 105.07(13) . . ? O1 N3 C19 108.12(12) . . ? C23 N3 C19 117.22(14) . . ? O2 N4 C29 106.73(13) . . ? O2 N4 C33 106.33(12) . . ? C29 N4 C33 118.25(14) . . ? C2 C1 C6 120.8(2) . . ? C3 C2 C1 121.3(3) . . ? C2 C3 C4 118.6(3) . . ? C3 C4 C5 121.2(3) . . ? C4 C5 C6 121.2(3) . . ? C5 C6 C1 116.9(2) . . ? C5 C6 C7 119.78(19) . . ? C1 C6 C7 123.28(19) . . ? N1 C7 C6 119.78(16) . . ? N1 C7 C8 112.33(16) . . ? C6 C7 C8 127.87(16) . . ? C11 C8 C7 114.72(16) . . ? C11 C8 C10 109.50(17) . . ? C7 C8 C10 108.52(15) . . ? C11 C8 C9 116.19(15) . . ? C7 C8 C9 99.42(14) . . ? C10 C8 C9 107.84(16) . . ? N2 C9 C18 110.42(14) . . ? N2 C9 C8 99.88(14) . . ? C18 C9 C8 120.67(14) . . ? N2 C12 C17 120.07(17) . . ? N2 C12 C13 121.29(18) . . ? C17 C12 C13 118.64(18) . . ? C14 C13 C12 120.1(2) . . ? C13 C14 C15 121.2(2) . . ? C14 C15 C16 119.1(2) . . ? C15 C16 C17 120.8(2) . . ? C16 C17 C12 120.2(2) . . ? O1 C18 C28 114.99(13) . . ? O1 C18 C9 107.40(14) . . ? C28 C18 C9 113.72(13) . . ? N3 C19 C24 108.03(16) . . ? N3 C19 C25 115.56(18) . . ? C24 C19 C25 107.7(2) . . ? N3 C19 C20 106.46(16) . . ? C24 C19 C20 106.84(19) . . ? C25 C19 C20 111.85(19) . . ? C21 C20 C19 114.3(2) . . ? C20 C21 C22 107.57(18) . . ? C21 C22 C23 113.34(19) . . ? N3 C23 C27 107.35(16) . . ? N3 C23 C26 115.38(18) . . ? C27 C23 C26 107.87(19) . . ? N3 C23 C22 106.77(16) . . ? C27 C23 C22 107.81(18) . . ? C26 C23 C22 111.36(18) . . ? O2 C28 C18 103.93(13) . . ? N4 C29 C34 107.04(16) . . ? N4 C29 C30 106.71(16) . . ? C34 C29 C30 108.44(19) . . ? N4 C29 C35 115.00(17) . . ? C34 C29 C35 108.1(2) . . ? C30 C29 C35 111.34(18) . . ? C31 C30 C29 113.50(18) . . ? C32 C31 C30 109.14(18) . . ? C31 C32 C33 113.36(17) . . ? N4 C33 C36 106.50(15) . . ? N4 C33 C37 116.26(16) . . ? C36 C33 C37 108.18(17) . . ? N4 C33 C32 106.19(15) . . ? C36 C33 C32 108.42(17) . . ? C37 C33 C32 110.98(17) . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.135 _refine_diff_density_min -0.176 _refine_diff_density_rms 0.037