data_d09041 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H27 N O' _chemical_formula_weight 393.51 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 Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.7210(2) _cell_length_b 16.4788(4) _cell_length_c 17.0606(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.5120(10) _cell_angle_gamma 90.00 _cell_volume 2140.82(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9684 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 68.46 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.221 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 840 _exptl_absorpt_coefficient_mu 0.563 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8062 _exptl_absorpt_correction_T_max 0.8493 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2009)' _exptl_special_details ; 'Bruker D8 three-circle diffractometer, Bruker APEX CCD' ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart APEX CCD' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 41292 _diffrn_reflns_av_R_equivalents 0.0224 _diffrn_reflns_av_sigmaI/netI 0.0141 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 67.73 _reflns_number_total 7482 _reflns_number_gt 7424 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2009.3.0 (Bruker-AXS, 2009)' _computing_cell_refinement 'SAINT 7.46A (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT 7.46A (Bruker-AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0472P)^2^+0.3419P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(14) _refine_ls_number_reflns 7482 _refine_ls_number_parameters 554 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0281 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0737 _refine_ls_wR_factor_gt 0.0735 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 O1 O 0.28023(12) 0.74506(5) 0.18666(6) 0.0248(2) Uani 1 1 d . . . N1 N 0.50452(14) 0.76034(6) 0.11791(6) 0.0172(2) Uani 1 1 d . . . H1 H 0.586(2) 0.7365(10) 0.0970(9) 0.021 Uiso 1 1 d . . . C1 C 0.40173(15) 0.71539(7) 0.15801(7) 0.0165(2) Uani 1 1 d . . . C2 C 0.44442(15) 0.62575(7) 0.16838(7) 0.0156(2) Uani 1 1 d . . . C3 C 0.37601(15) 0.58701(8) 0.22963(7) 0.0174(2) Uani 1 1 d . . . H3 H 0.3105 0.6179 0.2615 0.021 Uiso 1 1 calc R . . C4 C 0.40133(16) 0.50478(8) 0.24499(7) 0.0194(2) Uani 1 1 d . . . H4 H 0.3546 0.4805 0.2875 0.023 Uiso 1 1 calc R . . C5 C 0.49465(15) 0.45769(7) 0.19867(7) 0.0188(3) Uani 1 1 d . . . C6 C 0.52110(19) 0.36802(8) 0.21316(9) 0.0277(3) Uani 1 1 d . . . H6A H 0.6438 0.3577 0.2366 0.042 Uiso 1 1 calc R . . H6B H 0.4927 0.3388 0.1626 0.042 Uiso 1 1 calc R . . H6C H 0.4440 0.3493 0.2497 0.042 Uiso 1 1 calc R . . C7 C 0.56502(15) 0.49603(8) 0.13799(7) 0.0180(2) Uani 1 1 d . . . H7 H 0.6299 0.4646 0.1062 0.022 Uiso 1 1 calc R . . C8 C 0.54319(14) 0.57870(7) 0.12251(7) 0.0150(2) Uani 1 1 d . . . C9 C 0.62466(15) 0.61064(7) 0.05467(7) 0.0151(2) Uani 1 1 d . . . C10 C 0.51805(15) 0.61791(7) -0.02199(7) 0.0153(2) Uani 1 1 d . . . C11 C 0.33738(16) 0.59625(7) -0.03618(7) 0.0167(2) Uani 1 1 d . . . H11 H 0.2845 0.5765 0.0065 0.020 Uiso 1 1 calc R . . C12 C 0.23769(15) 0.60333(7) -0.11026(8) 0.0191(3) Uani 1 1 d . . . H12 H 0.1174 0.5880 -0.1185 0.023 Uiso 1 1 calc R . . C13 C 0.31359(16) 0.63342(8) -0.17443(8) 0.0201(3) Uani 1 1 d . . . H13 H 0.2444 0.6385 -0.2257 0.024 Uiso 1 1 calc R . . C14 C 0.48715(16) 0.65517(7) -0.16247(8) 0.0187(2) Uani 1 1 d . . . H14 H 0.5370 0.6754 -0.2059 0.022 Uiso 1 1 calc R . . C15 C 0.59404(16) 0.64817(7) -0.08679(7) 0.0161(2) Uani 1 1 d . . . C16 C 0.77373(16) 0.67126(8) -0.07283(7) 0.0189(2) Uani 1 1 d . . . H16 H 0.8252 0.6933 -0.1150 0.023 Uiso 1 1 calc R . . C17 C 0.87310(15) 0.66207(7) 0.00050(8) 0.0187(3) Uani 1 1 d . . . H17 H 0.9933 0.6775 0.0083 0.022 Uiso 1 1 calc R . . C18 C 0.80166(15) 0.63001(7) 0.06559(7) 0.0166(2) Uani 1 1 d . . . C19 C 0.92193(16) 0.61778(8) 0.14381(7) 0.0207(3) Uani 1 1 d . . . H19A H 0.8530 0.6190 0.1872 0.031 Uiso 1 1 calc R . . H19B H 1.0099 0.6612 0.1516 0.031 Uiso 1 1 calc R . . H19C H 0.9810 0.5652 0.1435 0.031 Uiso 1 1 calc R . . C20 C 0.48167(16) 0.84775(7) 0.09941(8) 0.0207(3) Uani 1 1 d . . . C21 C 0.49679(19) 0.89728(8) 0.17631(9) 0.0288(3) Uani 1 1 d . . . H21A H 0.3949 0.8863 0.2021 0.043 Uiso 1 1 calc R . . H21B H 0.5007 0.9552 0.1638 0.043 Uiso 1 1 calc R . . H21C H 0.6045 0.8820 0.2121 0.043 Uiso 1 1 calc R . . C22 C 0.63517(18) 0.87006(8) 0.05615(9) 0.0261(3) Uani 1 1 d . . . H22A H 0.7466 0.8622 0.0922 0.039 Uiso 1 1 calc R . . H22B H 0.6244 0.9270 0.0394 0.039 Uiso 1 1 calc R . . H22C H 0.6321 0.8352 0.0094 0.039 Uiso 1 1 calc R . . C23 C 0.30822(17) 0.86206(7) 0.04165(8) 0.0206(3) Uani 1 1 d . . . C24 C 0.19601(18) 0.92622(8) 0.05084(9) 0.0284(3) Uani 1 1 d . . . H24 H 0.2216 0.9608 0.0958 0.034 Uiso 1 1 calc R . . C25 C 0.04627(19) 0.94017(9) -0.00549(10) 0.0348(4) Uani 1 1 d . . . H25 H -0.0293 0.9840 0.0018 0.042 Uiso 1 1 calc R . . C26 C 0.00621(19) 0.89107(9) -0.07175(10) 0.0340(3) Uani 1 1 d . . . H26 H -0.0960 0.9009 -0.1099 0.041 Uiso 1 1 calc R . . C27 C 0.11822(18) 0.82708(9) -0.08153(9) 0.0287(3) Uani 1 1 d . . . H27 H 0.0928 0.7929 -0.1268 0.034 Uiso 1 1 calc R . . C28 C 0.26701(17) 0.81287(8) -0.02543(8) 0.0235(3) Uani 1 1 d . . . H28 H 0.3421 0.7689 -0.0328 0.028 Uiso 1 1 calc R . . O2 O 0.78472(11) 0.84386(5) 0.66725(6) 0.0225(2) Uani 1 1 d . . . N2 N 1.03102(13) 0.85495(6) 0.61270(6) 0.0161(2) Uani 1 1 d . . . H2 H 1.109(2) 0.8313(10) 0.5961(9) 0.019 Uiso 1 1 d . . . C31 C 0.91200(15) 0.81221(7) 0.64479(7) 0.0158(2) Uani 1 1 d . . . C32 C 0.94102(15) 0.72148(7) 0.65396(7) 0.0152(2) Uani 1 1 d . . . C33 C 0.86018(15) 0.68522(7) 0.71290(7) 0.0162(2) Uani 1 1 d . . . H33 H 0.7969 0.7183 0.7440 0.019 Uiso 1 1 calc R . . C34 C 0.87017(15) 0.60257(7) 0.72697(7) 0.0176(2) Uani 1 1 d . . . H34 H 0.8118 0.5797 0.7666 0.021 Uiso 1 1 calc R . . C35 C 0.96505(16) 0.55254(7) 0.68358(8) 0.0183(3) Uani 1 1 d . . . C36 C 0.98113(18) 0.46273(8) 0.69999(9) 0.0250(3) Uani 1 1 d . . . H36A H 1.0522 0.4377 0.6639 0.038 Uiso 0.50 1 calc PR . . H36B H 0.8640 0.4381 0.6916 0.038 Uiso 0.50 1 calc PR . . H36C H 1.0377 0.4539 0.7551 0.038 Uiso 0.50 1 calc PR . . H36D H 0.9170 0.4488 0.7432 0.038 Uiso 0.50 1 calc PR . . H36E H 1.1053 0.4484 0.7155 0.038 Uiso 0.50 1 calc PR . . H36F H 0.9315 0.4326 0.6520 0.038 Uiso 0.50 1 calc PR . . C37 C 1.04539(15) 0.58841(7) 0.62440(7) 0.0167(2) Uani 1 1 d . . . H37 H 1.1098 0.5550 0.5941 0.020 Uiso 1 1 calc R . . C38 C 1.03422(14) 0.67154(7) 0.60827(7) 0.0144(2) Uani 1 1 d . . . C39 C 1.11533(16) 0.70203(7) 0.53944(7) 0.0151(2) Uani 1 1 d . . . C40 C 1.00641(15) 0.70948(7) 0.46335(7) 0.0157(2) Uani 1 1 d . . . C41 C 0.82448(16) 0.69031(7) 0.45041(7) 0.0168(2) Uani 1 1 d . . . H41 H 0.7720 0.6712 0.4935 0.020 Uiso 1 1 calc R . . C42 C 0.72326(16) 0.69885(8) 0.37695(8) 0.0201(3) Uani 1 1 d . . . H42 H 0.6020 0.6854 0.3695 0.024 Uiso 1 1 calc R . . C43 C 0.79855(17) 0.72768(8) 0.31215(8) 0.0218(3) Uani 1 1 d . . . H43 H 0.7274 0.7342 0.2615 0.026 Uiso 1 1 calc R . . C44 C 0.97368(17) 0.74629(7) 0.32213(8) 0.0200(3) Uani 1 1 d . . . H44 H 1.0233 0.7650 0.2780 0.024 Uiso 1 1 calc R . . C45 C 1.08187(16) 0.73808(7) 0.39738(7) 0.0169(2) Uani 1 1 d . . . C46 C 1.26272(16) 0.75864(7) 0.40958(8) 0.0196(3) Uani 1 1 d . . . H46 H 1.3142 0.7780 0.3663 0.024 Uiso 1 1 calc R . . C47 C 1.36368(15) 0.75092(7) 0.48290(8) 0.0185(2) Uani 1 1 d . . . H47 H 1.4843 0.7655 0.4898 0.022 Uiso 1 1 calc R . . C48 C 1.29198(15) 0.72158(7) 0.54908(7) 0.0164(2) Uani 1 1 d . . . C49 C 1.41124(16) 0.71254(8) 0.62814(8) 0.0203(3) Uani 1 1 d . . . H49A H 1.3474 0.7278 0.6710 0.030 Uiso 1 1 calc R . . H49B H 1.5137 0.7479 0.6295 0.030 Uiso 1 1 calc R . . H49C H 1.4501 0.6560 0.6353 0.030 Uiso 1 1 calc R . . C50 C 1.01581(15) 0.94252(7) 0.59382(7) 0.0179(3) Uani 1 1 d . . . C51 C 1.04299(17) 0.99207(8) 0.67085(8) 0.0219(3) Uani 1 1 d . . . H51A H 0.9494 0.9794 0.7013 0.033 Uiso 1 1 calc R . . H51B H 1.0398 1.0501 0.6580 0.033 Uiso 1 1 calc R . . H51C H 1.1571 0.9784 0.7025 0.033 Uiso 1 1 calc R . . C52 C 1.16569(16) 0.96096(8) 0.54742(8) 0.0216(3) Uani 1 1 d . . . H52A H 1.2786 0.9489 0.5808 0.032 Uiso 1 1 calc R . . H52B H 1.1619 1.0184 0.5324 0.032 Uiso 1 1 calc R . . H52C H 1.1521 0.9273 0.4994 0.032 Uiso 1 1 calc R . . C53 C 0.83835(15) 0.95830(7) 0.53993(7) 0.0170(2) Uani 1 1 d . . . C54 C 0.78616(16) 0.90797(7) 0.47439(8) 0.0202(3) Uani 1 1 d . . . H54 H 0.8585 0.8635 0.4651 0.024 Uiso 1 1 calc R . . C55 C 0.63001(18) 0.92185(8) 0.42252(8) 0.0248(3) Uani 1 1 d . . . H55 H 0.5969 0.8872 0.3781 0.030 Uiso 1 1 calc R . . C56 C 0.52210(17) 0.98653(8) 0.43561(8) 0.0261(3) Uani 1 1 d . . . H56 H 0.4152 0.9961 0.4005 0.031 Uiso 1 1 calc R . . C57 C 0.57269(17) 1.03656(8) 0.50048(9) 0.0247(3) Uani 1 1 d . . . H57 H 0.4994 1.0806 0.5100 0.030 Uiso 1 1 calc R . . C58 C 0.73005(16) 1.02318(7) 0.55217(8) 0.0194(2) Uani 1 1 d . . . H58 H 0.7636 1.0586 0.5960 0.023 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 0.0252(5) 0.0185(4) 0.0339(5) 0.0013(4) 0.0145(4) 0.0023(4) N1 0.0181(5) 0.0147(5) 0.0198(5) -0.0001(4) 0.0057(4) 0.0013(4) C1 0.0171(6) 0.0174(6) 0.0148(6) -0.0014(4) 0.0023(4) -0.0003(5) C2 0.0140(5) 0.0168(6) 0.0154(6) -0.0005(4) 0.0005(4) -0.0023(4) C3 0.0154(5) 0.0204(6) 0.0169(6) -0.0010(5) 0.0044(4) -0.0001(5) C4 0.0182(6) 0.0218(6) 0.0188(6) 0.0045(5) 0.0052(4) -0.0031(5) C5 0.0177(6) 0.0186(6) 0.0195(6) 0.0035(5) 0.0015(5) -0.0011(5) C6 0.0324(7) 0.0201(6) 0.0334(8) 0.0069(6) 0.0140(6) 0.0023(5) C7 0.0168(6) 0.0186(6) 0.0189(6) -0.0006(5) 0.0038(4) 0.0018(5) C8 0.0128(5) 0.0175(6) 0.0136(6) 0.0008(4) -0.0007(4) -0.0019(4) C9 0.0180(6) 0.0115(5) 0.0166(6) -0.0004(4) 0.0051(4) 0.0014(4) C10 0.0167(6) 0.0112(5) 0.0184(6) -0.0013(4) 0.0040(4) 0.0014(4) C11 0.0177(6) 0.0151(6) 0.0181(6) 0.0004(4) 0.0057(4) -0.0009(4) C12 0.0157(6) 0.0189(6) 0.0222(7) -0.0007(5) 0.0016(5) -0.0010(5) C13 0.0209(6) 0.0211(6) 0.0171(6) 0.0006(5) -0.0004(5) 0.0013(5) C14 0.0218(6) 0.0195(6) 0.0157(6) 0.0012(5) 0.0059(5) 0.0003(5) C15 0.0178(6) 0.0137(5) 0.0175(6) -0.0011(4) 0.0050(4) 0.0011(4) C16 0.0203(6) 0.0209(6) 0.0172(6) 0.0000(5) 0.0079(5) -0.0015(5) C17 0.0135(5) 0.0205(6) 0.0226(6) -0.0018(5) 0.0046(4) -0.0020(5) C18 0.0158(6) 0.0155(6) 0.0187(6) -0.0010(5) 0.0033(4) 0.0009(4) C19 0.0177(6) 0.0252(6) 0.0187(6) 0.0007(5) 0.0019(5) -0.0010(5) C20 0.0231(6) 0.0145(6) 0.0253(7) 0.0003(5) 0.0059(5) -0.0006(5) C21 0.0352(7) 0.0187(6) 0.0324(8) -0.0040(6) 0.0052(6) -0.0018(6) C22 0.0238(6) 0.0194(6) 0.0355(8) 0.0053(5) 0.0062(5) -0.0028(5) C23 0.0222(6) 0.0153(6) 0.0261(7) 0.0062(5) 0.0095(5) -0.0005(5) C24 0.0314(7) 0.0197(6) 0.0364(8) 0.0043(6) 0.0122(6) 0.0032(6) C25 0.0268(7) 0.0283(8) 0.0518(10) 0.0121(7) 0.0143(7) 0.0096(6) C26 0.0212(6) 0.0322(8) 0.0472(9) 0.0161(7) 0.0014(6) 0.0002(6) C27 0.0267(7) 0.0251(7) 0.0336(8) 0.0065(6) 0.0034(6) -0.0051(5) C28 0.0231(6) 0.0186(6) 0.0294(7) 0.0045(5) 0.0060(5) 0.0004(5) O2 0.0245(4) 0.0173(4) 0.0289(5) 0.0019(4) 0.0140(4) 0.0032(4) N2 0.0157(5) 0.0138(5) 0.0201(5) 0.0000(4) 0.0066(4) 0.0029(4) C31 0.0173(6) 0.0168(6) 0.0136(6) -0.0012(5) 0.0038(4) 0.0018(5) C32 0.0144(5) 0.0162(6) 0.0146(6) 0.0005(4) 0.0013(4) 0.0000(4) C33 0.0155(5) 0.0192(6) 0.0140(6) -0.0006(4) 0.0028(4) 0.0003(5) C34 0.0164(5) 0.0211(6) 0.0151(6) 0.0035(5) 0.0021(4) -0.0020(5) C35 0.0178(6) 0.0179(6) 0.0182(6) 0.0012(5) 0.0001(4) -0.0014(5) C36 0.0321(7) 0.0176(6) 0.0270(7) 0.0035(5) 0.0098(5) 0.0004(5) C37 0.0173(5) 0.0167(6) 0.0160(6) -0.0027(4) 0.0021(4) 0.0007(4) C38 0.0114(5) 0.0173(6) 0.0137(6) -0.0004(5) -0.0003(4) -0.0004(4) C39 0.0173(6) 0.0113(5) 0.0171(6) -0.0032(4) 0.0040(4) 0.0017(4) C40 0.0177(6) 0.0116(5) 0.0185(6) -0.0020(4) 0.0055(5) 0.0014(4) C41 0.0187(6) 0.0147(6) 0.0177(6) -0.0019(4) 0.0048(5) 0.0009(5) C42 0.0183(6) 0.0191(6) 0.0221(7) -0.0044(5) 0.0009(5) 0.0012(5) C43 0.0254(6) 0.0208(6) 0.0171(6) -0.0024(5) -0.0028(5) 0.0046(5) C44 0.0264(6) 0.0170(6) 0.0175(6) -0.0001(5) 0.0066(5) 0.0013(5) C45 0.0207(6) 0.0129(5) 0.0177(6) -0.0018(5) 0.0053(5) 0.0026(5) C46 0.0219(6) 0.0183(6) 0.0214(6) 0.0004(5) 0.0113(5) 0.0002(5) C47 0.0150(6) 0.0183(6) 0.0231(7) -0.0015(5) 0.0058(5) 0.0002(5) C48 0.0171(6) 0.0133(6) 0.0192(6) -0.0018(4) 0.0041(5) 0.0020(4) C49 0.0172(6) 0.0224(6) 0.0208(6) -0.0026(5) 0.0018(5) -0.0011(5) C50 0.0190(6) 0.0130(6) 0.0227(7) 0.0003(5) 0.0060(5) 0.0000(5) C51 0.0208(6) 0.0194(6) 0.0248(7) -0.0028(5) 0.0014(5) 0.0006(5) C52 0.0188(6) 0.0181(6) 0.0289(7) 0.0025(5) 0.0071(5) -0.0019(5) C53 0.0181(6) 0.0152(5) 0.0191(6) 0.0045(5) 0.0077(4) -0.0012(4) C54 0.0227(6) 0.0162(6) 0.0228(7) 0.0012(5) 0.0067(5) 0.0002(5) C55 0.0277(7) 0.0222(7) 0.0236(7) 0.0026(5) 0.0020(5) -0.0047(5) C56 0.0192(6) 0.0264(7) 0.0318(8) 0.0100(6) 0.0020(5) -0.0019(5) C57 0.0200(6) 0.0207(6) 0.0355(8) 0.0084(5) 0.0109(5) 0.0036(5) C58 0.0214(6) 0.0153(6) 0.0233(7) 0.0032(5) 0.0091(5) -0.0006(5) _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 C1 1.2286(15) . ? N1 C1 1.3513(16) . ? N1 C20 1.4790(15) . ? N1 H1 0.868(16) . ? C1 C2 1.5175(16) . ? C2 C3 1.4003(17) . ? C2 C8 1.4114(17) . ? C3 C4 1.3879(18) . ? C3 H3 0.9500 . ? C4 C5 1.3905(18) . ? C4 H4 0.9500 . ? C5 C7 1.3972(17) . ? C5 C6 1.5066(17) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.3926(17) . ? C7 H7 0.9500 . ? C8 C9 1.5009(16) . ? C9 C18 1.3857(17) . ? C9 C10 1.4307(16) . ? C10 C11 1.4214(17) . ? C10 C15 1.4245(17) . ? C11 C12 1.3719(17) . ? C11 H11 0.9500 . ? C12 C13 1.4141(18) . ? C12 H12 0.9500 . ? C13 C14 1.3695(18) . ? C13 H13 0.9500 . ? C14 C15 1.4174(17) . ? C14 H14 0.9500 . ? C15 C16 1.4203(17) . ? C16 C17 1.3637(18) . ? C16 H16 0.9500 . ? C17 C18 1.4209(18) . ? C17 H17 0.9500 . ? C18 C19 1.5080(16) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.5330(19) . ? C20 C22 1.5407(18) . ? C20 C23 1.5440(17) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.3922(18) . ? C23 C28 1.3956(19) . ? C24 C25 1.395(2) . ? C24 H24 0.9500 . ? C25 C26 1.383(2) . ? C25 H25 0.9500 . ? C26 C27 1.391(2) . ? C26 H26 0.9500 . ? C27 C28 1.3883(19) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? O2 C31 1.2284(15) . ? N2 C31 1.3440(15) . ? N2 C50 1.4791(15) . ? N2 H2 0.808(17) . ? C31 C32 1.5161(16) . ? C32 C33 1.4019(17) . ? C32 C38 1.4101(17) . ? C33 C34 1.3829(17) . ? C33 H33 0.9500 . ? C34 C35 1.3941(18) . ? C34 H34 0.9500 . ? C35 C37 1.4003(17) . ? C35 C36 1.5075(17) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C36 H36D 0.9800 . ? C36 H36E 0.9800 . ? C36 H36F 0.9800 . ? C37 C38 1.3970(17) . ? C37 H37 0.9500 . ? C38 C39 1.5055(16) . ? C39 C48 1.3846(17) . ? C39 C40 1.4306(17) . ? C40 C41 1.4210(17) . ? C40 C45 1.4302(17) . ? C41 C42 1.3703(17) . ? C41 H41 0.9500 . ? C42 C43 1.4135(19) . ? C42 H42 0.9500 . ? C43 C44 1.3694(19) . ? C43 H43 0.9500 . ? C44 C45 1.4177(18) . ? C44 H44 0.9500 . ? C45 C46 1.4184(17) . ? C46 C47 1.3660(18) . ? C46 H46 0.9500 . ? C47 C48 1.4219(17) . ? C47 H47 0.9500 . ? C48 C49 1.5096(17) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C51 1.5318(17) . ? C50 C52 1.5365(16) . ? C50 C53 1.5407(16) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C58 1.3941(17) . ? C53 C54 1.3970(18) . ? C54 C55 1.3916(18) . ? C54 H54 0.9500 . ? C55 C56 1.393(2) . ? C55 H55 0.9500 . ? C56 C57 1.384(2) . ? C56 H56 0.9500 . ? C57 C58 1.3958(18) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? 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 C1 N1 C20 125.62(11) . . ? C1 N1 H1 119.2(10) . . ? C20 N1 H1 115.0(10) . . ? O1 C1 N1 122.30(11) . . ? O1 C1 C2 120.43(11) . . ? N1 C1 C2 117.26(10) . . ? C3 C2 C8 117.93(11) . . ? C3 C2 C1 115.42(11) . . ? C8 C2 C1 126.65(11) . . ? C4 C3 C2 121.82(11) . . ? C4 C3 H3 119.1 . . ? C2 C3 H3 119.1 . . ? C3 C4 C5 120.50(11) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C4 C5 C7 118.05(11) . . ? C4 C5 C6 121.54(11) . . ? C7 C5 C6 120.42(11) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C5 122.22(11) . . ? C8 C7 H7 118.9 . . ? C5 C7 H7 118.9 . . ? C7 C8 C2 119.46(11) . . ? C7 C8 C9 115.86(11) . . ? C2 C8 C9 124.65(11) . . ? C18 C9 C10 120.61(11) . . ? C18 C9 C8 120.45(11) . . ? C10 C9 C8 118.89(10) . . ? C11 C10 C15 118.31(11) . . ? C11 C10 C9 122.33(11) . . ? C15 C10 C9 119.36(10) . . ? C12 C11 C10 121.39(11) . . ? C12 C11 H11 119.3 . . ? C10 C11 H11 119.3 . . ? C11 C12 C13 120.12(11) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? C14 C13 C12 119.80(11) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 121.50(11) . . ? C13 C14 H14 119.2 . . ? C15 C14 H14 119.2 . . ? C14 C15 C16 122.45(11) . . ? C14 C15 C10 118.88(11) . . ? C16 C15 C10 118.67(11) . . ? C17 C16 C15 120.67(11) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 121.74(11) . . ? C16 C17 H17 119.1 . . ? C18 C17 H17 119.1 . . ? C9 C18 C17 118.83(11) . . ? C9 C18 C19 122.52(11) . . ? C17 C18 C19 118.65(10) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N1 C20 C21 110.27(11) . . ? N1 C20 C22 105.10(10) . . ? C21 C20 C22 109.09(11) . . ? N1 C20 C23 110.20(10) . . ? C21 C20 C23 113.60(11) . . ? C22 C20 C23 108.21(10) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C28 118.14(12) . . ? C24 C23 C20 122.30(12) . . ? C28 C23 C20 119.40(11) . . ? C23 C24 C25 120.53(14) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C26 C25 C24 120.98(14) . . ? C26 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? C25 C26 C27 118.82(14) . . ? C25 C26 H26 120.6 . . ? C27 C26 H26 120.6 . . ? C28 C27 C26 120.34(14) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C27 C28 C23 121.19(12) . . ? C27 C28 H28 119.4 . . ? C23 C28 H28 119.4 . . ? C31 N2 C50 124.39(10) . . ? C31 N2 H2 119.3(11) . . ? C50 N2 H2 115.6(11) . . ? O2 C31 N2 122.74(11) . . ? O2 C31 C32 119.91(11) . . ? N2 C31 C32 117.35(10) . . ? C33 C32 C38 118.43(11) . . ? C33 C32 C31 114.75(10) . . ? C38 C32 C31 126.79(11) . . ? C34 C33 C32 121.71(11) . . ? C34 C33 H33 119.1 . . ? C32 C33 H33 119.1 . . ? C33 C34 C35 120.62(11) . . ? C33 C34 H34 119.7 . . ? C35 C34 H34 119.7 . . ? C34 C35 C37 117.87(11) . . ? C34 C35 C36 121.09(11) . . ? C37 C35 C36 121.04(11) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C36 H36D 109.5 . . ? H36A C36 H36D 141.1 . . ? H36B C36 H36D 56.3 . . ? H36C C36 H36D 56.3 . . ? C35 C36 H36E 109.5 . . ? H36A C36 H36E 56.3 . . ? H36B C36 H36E 141.1 . . ? H36C C36 H36E 56.3 . . ? H36D C36 H36E 109.5 . . ? C35 C36 H36F 109.5 . . ? H36A C36 H36F 56.3 . . ? H36B C36 H36F 56.3 . . ? H36C C36 H36F 141.1 . . ? H36D C36 H36F 109.5 . . ? H36E C36 H36F 109.5 . . ? C38 C37 C35 122.39(11) . . ? C38 C37 H37 118.8 . . ? C35 C37 H37 118.8 . . ? C37 C38 C32 118.95(11) . . ? C37 C38 C39 117.44(10) . . ? C32 C38 C39 123.53(11) . . ? C48 C39 C40 120.51(11) . . ? C48 C39 C38 120.90(11) . . ? C40 C39 C38 118.58(10) . . ? C41 C40 C45 118.15(11) . . ? C41 C40 C39 122.67(11) . . ? C45 C40 C39 119.18(11) . . ? C42 C41 C40 121.26(11) . . ? C42 C41 H41 119.4 . . ? C40 C41 H41 119.4 . . ? C41 C42 C43 120.25(12) . . ? C41 C42 H42 119.9 . . ? C43 C42 H42 119.9 . . ? C44 C43 C42 120.22(11) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C43 C44 C45 120.87(11) . . ? C43 C44 H44 119.6 . . ? C45 C44 H44 119.6 . . ? C44 C45 C46 121.91(11) . . ? C44 C45 C40 119.24(11) . . ? C46 C45 C40 118.85(11) . . ? C47 C46 C45 120.73(11) . . ? C47 C46 H46 119.6 . . ? C45 C46 H46 119.6 . . ? C46 C47 C48 121.38(11) . . ? C46 C47 H47 119.3 . . ? C48 C47 H47 119.3 . . ? C39 C48 C47 119.33(11) . . ? C39 C48 C49 121.78(11) . . ? C47 C48 C49 118.89(10) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N2 C50 C51 109.78(10) . . ? N2 C50 C52 105.41(10) . . ? C51 C50 C52 109.18(10) . . ? N2 C50 C53 108.99(9) . . ? C51 C50 C53 113.84(10) . . ? C52 C50 C53 109.30(10) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C58 C53 C54 118.32(11) . . ? C58 C53 C50 122.43(11) . . ? C54 C53 C50 119.20(11) . . ? C55 C54 C53 121.09(12) . . ? C55 C54 H54 119.5 . . ? C53 C54 H54 119.5 . . ? C54 C55 C56 120.13(13) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? C57 C56 C55 119.13(12) . . ? C57 C56 H56 120.4 . . ? C55 C56 H56 120.4 . . ? C56 C57 C58 120.83(12) . . ? C56 C57 H57 119.6 . . ? C58 C57 H57 119.6 . . ? C53 C58 C57 120.50(12) . . ? C53 C58 H58 119.8 . . ? C57 C58 H58 119.8 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 67.73 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.129 _refine_diff_density_min -0.206 _refine_diff_density_rms 0.042