# Supplementary Material (ESI) for Chemical Science # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email kding@mail.sioc.ac.cn _publ_contact_author_name 'Kuiling Ding' loop_ _publ_author_name 'Kuiling Ding' 'Jie Li' 'Gang Chen' 'Zheng Wang' 'Ruzhou Zhang' 'Xumu Zhang' data_cd28543 _database_code_depnum_ccdc_archive 'CCDC 787243' #TrackingRef '1988_web_deposit_cif_file_0_JieLi_1280712341.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H42 N2 O4' _chemical_formula_weight 626.77 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 '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 11.0978(11) _cell_length_b 10.0421(10) _cell_length_c 15.8898(16) _cell_angle_alpha 90.00 _cell_angle_beta 99.529(2) _cell_angle_gamma 90.00 _cell_volume 1746.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2846 _cell_measurement_theta_min 4.818 _cell_measurement_theta_max 43.039 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.346 _exptl_crystal_size_mid 0.327 _exptl_crystal_size_min 0.086 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.192 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 668 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.79262 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10343 _diffrn_reflns_av_R_equivalents 0.0571 _diffrn_reflns_av_sigmaI/netI 0.0520 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 27.00 _reflns_number_total 4006 _reflns_number_gt 3249 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0639P)^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 -10(10) _chemical_absolute_configuration ad _refine_ls_number_reflns 4006 _refine_ls_number_parameters 430 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.1373 _refine_ls_wR_factor_gt 0.1302 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.003 _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 0.3387(3) 0.6759(4) 0.17356(19) 0.0702(10) Uani 1 1 d . . . N2 N 0.2480(3) 0.0757(4) 0.1936(2) 0.0741(11) Uani 1 1 d . . . O1 O 0.36685(17) 0.5196(2) 0.40394(14) 0.0421(5) Uani 1 1 d . . . O2 O 0.4222(2) 0.7332(3) 0.30621(15) 0.0589(7) Uani 1 1 d . . . O3 O 0.36545(18) 0.2896(2) 0.41217(14) 0.0406(5) Uani 1 1 d . . . O4 O 0.2200(2) 0.1001(3) 0.32819(15) 0.0690(8) Uani 1 1 d . . . C1 C 0.3867(3) 0.4092(3) 0.46094(19) 0.0400(7) Uani 1 1 d . . . C2 C 0.2980(3) 0.4147(4) 0.5234(2) 0.0451(8) Uani 1 1 d . . . H2A H 0.3180 0.4917 0.5600 0.054 Uiso 1 1 calc R . . H2B H 0.3104 0.3362 0.5594 0.054 Uiso 1 1 calc R . . C3 C 0.1621(3) 0.4225(4) 0.4845(2) 0.0477(8) Uani 1 1 d . . . C4 C 0.1473(3) 0.4961(3) 0.3997(2) 0.0478(8) Uani 1 1 d . . . C5 C 0.0327(3) 0.5256(5) 0.3553(3) 0.0648(10) Uani 1 1 d . . . H5 H -0.0349 0.4996 0.3790 0.078 Uiso 1 1 calc R . . C6 C 0.0125(4) 0.5908(6) 0.2786(3) 0.0785(14) Uani 1 1 d . . . C7 C 0.1140(4) 0.6347(5) 0.2464(2) 0.0694(12) Uani 1 1 d . . . H7 H 0.1028 0.6808 0.1949 0.083 Uiso 1 1 calc R . . C8 C 0.2318(3) 0.6119(4) 0.2886(2) 0.0502(8) Uani 1 1 d . . . C9 C 0.2483(3) 0.5412(3) 0.3652(2) 0.0430(7) Uani 1 1 d . . . C10 C 0.3334(3) 0.6713(4) 0.2519(2) 0.0515(8) Uani 1 1 d . . . C11 C 0.4450(4) 0.7579(5) 0.1633(2) 0.0660(11) Uani 1 1 d . . . H11 H 0.4162 0.8437 0.1382 0.079 Uiso 1 1 calc R . . C12 C 0.5093(4) 0.7810(5) 0.2562(2) 0.0689(11) Uani 1 1 d . . . H12A H 0.5851 0.7311 0.2682 0.083 Uiso 1 1 calc R . . H12B H 0.5266 0.8747 0.2669 0.083 Uiso 1 1 calc R . . C13 C 0.5269(4) 0.6950(5) 0.1087(2) 0.0653(11) Uani 1 1 d . . . C14 C 0.5851(5) 0.7697(7) 0.0552(3) 0.0945(16) Uani 1 1 d . . . H14 H 0.5727 0.8613 0.0525 0.113 Uiso 1 1 calc R . . C15 C 0.6617(6) 0.7120(11) 0.0050(4) 0.131(3) Uani 1 1 d . . . H15 H 0.6971 0.7637 -0.0329 0.157 Uiso 1 1 calc R . . C16 C 0.6843(6) 0.5808(11) 0.0117(4) 0.124(3) Uani 1 1 d . . . H16 H 0.7392 0.5426 -0.0197 0.148 Uiso 1 1 calc R . . C17 C 0.6294(6) 0.5044(7) 0.0625(4) 0.114(2) Uani 1 1 d . . . H17 H 0.6443 0.4132 0.0650 0.137 Uiso 1 1 calc R . . C18 C 0.5502(5) 0.5600(6) 0.1117(3) 0.0860(14) Uani 1 1 d . . . H18 H 0.5125 0.5058 0.1470 0.103 Uiso 1 1 calc R . . C19 C 0.5170(3) 0.4133(4) 0.5072(2) 0.0460(7) Uani 1 1 d . . . H19A H 0.5280 0.3419 0.5489 0.055 Uiso 1 1 calc R . . H19B H 0.5293 0.4967 0.5383 0.055 Uiso 1 1 calc R . . C20 C 0.6156(3) 0.4005(3) 0.4510(2) 0.0453(8) Uani 1 1 d . . . C21 C 0.5700(3) 0.3080(3) 0.3764(2) 0.0435(8) Uani 1 1 d . . . C22 C 0.6481(3) 0.2703(4) 0.3213(2) 0.0596(10) Uani 1 1 d . . . H22 H 0.7281 0.3014 0.3321 0.072 Uiso 1 1 calc R . . C23 C 0.6144(4) 0.1900(5) 0.2520(3) 0.0665(11) Uani 1 1 d . . . C24 C 0.4953(4) 0.1437(4) 0.2372(2) 0.0616(10) Uani 1 1 d . . . H24 H 0.4695 0.0907 0.1896 0.074 Uiso 1 1 calc R . . C25 C 0.4138(3) 0.1745(3) 0.2913(2) 0.0469(8) Uani 1 1 d . . . C26 C 0.4503(3) 0.2595(3) 0.3610(2) 0.0393(7) Uani 1 1 d . . . C27 C 0.2901(3) 0.1166(4) 0.2676(2) 0.0507(8) Uani 1 1 d . . . C28 C 0.1242(4) 0.0272(5) 0.1945(2) 0.0686(11) Uani 1 1 d . . . H28 H 0.1206 -0.0674 0.1791 0.082 Uiso 1 1 calc R . . C29 C 0.1083(4) 0.0406(5) 0.2880(2) 0.0776(13) Uani 1 1 d . . . H29A H 0.0390 0.0969 0.2935 0.093 Uiso 1 1 calc R . . H29B H 0.0966 -0.0459 0.3127 0.093 Uiso 1 1 calc R . . C30 C 0.0312(3) 0.1020(5) 0.1312(2) 0.0605(10) Uani 1 1 d . . . C31 C -0.0531(4) 0.0352(6) 0.0735(3) 0.0807(13) Uani 1 1 d . . . H31 H -0.0554 -0.0573 0.0742 0.097 Uiso 1 1 calc R . . C32 C -0.1354(5) 0.1055(9) 0.0140(3) 0.0970(18) Uani 1 1 d . . . H32 H -0.1914 0.0600 -0.0258 0.116 Uiso 1 1 calc R . . C33 C -0.1337(5) 0.2389(9) 0.0143(3) 0.107(2) Uani 1 1 d . . . H33 H -0.1889 0.2853 -0.0256 0.128 Uiso 1 1 calc R . . C34 C -0.0524(5) 0.3078(7) 0.0720(4) 0.1023(18) Uani 1 1 d . . . H34 H -0.0523 0.4004 0.0718 0.123 Uiso 1 1 calc R . . C35 C 0.0303(4) 0.2377(6) 0.1311(3) 0.0806(13) Uani 1 1 d . . . H35 H 0.0857 0.2839 0.1709 0.097 Uiso 1 1 calc R . . C36 C 0.1066(3) 0.2828(4) 0.4712(3) 0.0671(11) Uani 1 1 d . . . H36A H 0.0223 0.2897 0.4452 0.101 Uiso 1 1 calc R . . H36B H 0.1122 0.2387 0.5253 0.101 Uiso 1 1 calc R . . H36C H 0.1504 0.2324 0.4348 0.101 Uiso 1 1 calc R . . C37 C 0.0962(3) 0.4970(4) 0.5476(2) 0.0630(11) Uani 1 1 d . . . H37A H 0.1259 0.5868 0.5538 0.094 Uiso 1 1 calc R . . H37B H 0.1115 0.4531 0.6020 0.094 Uiso 1 1 calc R . . H37C H 0.0100 0.4977 0.5266 0.094 Uiso 1 1 calc R . . C38 C -0.1164(4) 0.6205(10) 0.2318(4) 0.115(3) Uani 1 1 d . . . H38A H -0.1534 0.6871 0.2626 0.152 Uiso 1 1 calc R . . H38B H -0.1645 0.5406 0.2281 0.152 Uiso 1 1 calc R . . H38C H -0.1122 0.6524 0.1754 0.152 Uiso 1 1 calc R . . C39 C 0.7297(3) 0.3425(4) 0.5057(3) 0.0647(11) Uani 1 1 d . . . H39A H 0.7959 0.3427 0.4737 0.097 Uiso 1 1 calc R . . H39B H 0.7135 0.2528 0.5215 0.097 Uiso 1 1 calc R . . H39C H 0.7513 0.3955 0.5562 0.097 Uiso 1 1 calc R . . C40 C 0.6469(3) 0.5368(4) 0.4186(3) 0.0640(10) Uani 1 1 d . . . H40A H 0.6802 0.5920 0.4661 0.096 Uiso 1 1 calc R . . H40B H 0.5742 0.5775 0.3881 0.096 Uiso 1 1 calc R . . H40C H 0.7059 0.5269 0.3812 0.096 Uiso 1 1 calc R . . C41 C 0.7049(5) 0.1479(7) 0.1940(4) 0.113(2) Uani 1 1 d . . . H41A H 0.7706 0.2111 0.1990 0.149 Uiso 1 1 calc R . . H41B H 0.6638 0.1450 0.1359 0.149 Uiso 1 1 calc R . . H41C H 0.7369 0.0614 0.2108 0.149 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 N1 0.0568(18) 0.111(3) 0.0428(17) 0.0030(18) 0.0070(14) -0.0138(19) N2 0.0559(19) 0.117(3) 0.0487(18) -0.0213(19) 0.0067(15) -0.0063(19) O1 0.0334(11) 0.0421(12) 0.0520(13) 0.0072(10) 0.0105(9) 0.0006(10) O2 0.0686(16) 0.0661(17) 0.0428(13) -0.0011(12) 0.0120(12) -0.0183(13) O3 0.0348(11) 0.0392(12) 0.0516(13) -0.0035(10) 0.0185(10) -0.0010(9) O4 0.0687(17) 0.095(2) 0.0450(14) -0.0046(14) 0.0158(12) -0.0357(16) C1 0.0398(15) 0.0337(15) 0.0484(18) -0.0004(15) 0.0127(13) 0.0032(13) C2 0.0496(18) 0.0409(18) 0.0484(19) 0.0019(16) 0.0183(15) 0.0037(15) C3 0.0401(16) 0.049(2) 0.059(2) 0.0001(17) 0.0230(15) 0.0027(15) C4 0.0384(17) 0.050(2) 0.057(2) -0.0085(16) 0.0138(15) -0.0019(15) C5 0.0406(19) 0.086(3) 0.069(3) 0.002(2) 0.0140(18) 0.002(2) C6 0.046(2) 0.114(4) 0.073(3) 0.004(3) 0.004(2) 0.006(2) C7 0.061(2) 0.090(3) 0.054(2) 0.006(2) 0.0009(19) 0.011(2) C8 0.0460(19) 0.059(2) 0.0459(19) -0.0027(17) 0.0074(15) 0.0035(17) C9 0.0413(17) 0.0410(17) 0.0463(18) -0.0065(15) 0.0065(14) 0.0037(14) C10 0.056(2) 0.057(2) 0.0399(18) 0.0059(16) 0.0032(16) 0.0070(17) C11 0.070(2) 0.081(3) 0.047(2) 0.012(2) 0.0101(18) -0.004(2) C12 0.083(3) 0.075(3) 0.049(2) 0.008(2) 0.012(2) -0.023(2) C13 0.064(2) 0.087(3) 0.042(2) 0.008(2) -0.0013(18) -0.014(2) C14 0.100(4) 0.118(4) 0.072(3) 0.024(3) 0.033(3) -0.001(3) C15 0.117(5) 0.201(9) 0.086(4) 0.051(5) 0.049(4) 0.005(5) C16 0.112(5) 0.193(9) 0.065(4) -0.004(5) 0.014(3) 0.015(6) C17 0.116(5) 0.118(5) 0.112(5) -0.022(4) 0.024(4) 0.013(4) C18 0.087(3) 0.090(4) 0.084(3) 0.001(3) 0.021(3) -0.012(3) C19 0.0492(18) 0.0417(17) 0.0465(17) 0.0023(15) 0.0066(14) 0.0009(15) C20 0.0351(15) 0.0426(18) 0.059(2) 0.0047(16) 0.0086(14) -0.0030(15) C21 0.0366(16) 0.0463(19) 0.0504(19) 0.0093(15) 0.0153(14) 0.0035(14) C22 0.0457(19) 0.068(3) 0.069(3) 0.004(2) 0.0228(18) -0.0025(19) C23 0.060(2) 0.082(3) 0.066(2) -0.004(2) 0.0350(19) 0.001(2) C24 0.065(2) 0.070(3) 0.053(2) -0.0079(19) 0.0190(18) -0.001(2) C25 0.0486(19) 0.051(2) 0.0440(18) 0.0048(16) 0.0158(15) 0.0043(16) C26 0.0391(16) 0.0369(17) 0.0446(17) 0.0071(14) 0.0152(13) 0.0047(13) C27 0.0498(19) 0.059(2) 0.0436(19) -0.0013(17) 0.0097(16) -0.0013(17) C28 0.065(2) 0.082(3) 0.057(2) -0.012(2) 0.0044(19) -0.011(2) C29 0.069(3) 0.107(4) 0.054(2) 0.008(3) 0.002(2) -0.035(3) C30 0.049(2) 0.089(3) 0.045(2) -0.009(2) 0.0123(17) -0.012(2) C31 0.073(3) 0.108(4) 0.062(3) -0.024(3) 0.012(2) -0.013(3) C32 0.077(3) 0.148(6) 0.061(3) -0.028(4) -0.004(3) 0.004(4) C33 0.090(4) 0.171(7) 0.060(3) 0.003(4) 0.013(3) 0.018(4) C34 0.108(4) 0.107(5) 0.097(4) 0.022(4) 0.032(4) 0.002(4) C35 0.073(3) 0.091(4) 0.076(3) 0.005(3) 0.006(2) -0.007(3) C36 0.047(2) 0.059(2) 0.101(3) 0.000(2) 0.027(2) -0.0015(19) C37 0.055(2) 0.068(3) 0.074(3) -0.002(2) 0.0339(19) 0.0125(18) C38 0.052(3) 0.187(9) 0.108(4) 0.044(5) -0.010(3) 0.011(4) C39 0.0399(19) 0.074(3) 0.078(3) -0.003(2) 0.0009(19) 0.0095(18) C40 0.0463(19) 0.053(2) 0.097(3) 0.011(2) 0.024(2) -0.0036(18) C41 0.095(4) 0.149(6) 0.114(4) -0.039(4) 0.073(3) -0.002(4) _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 N1 C10 1.256(4) . ? N1 C11 1.470(5) . ? N2 C27 1.260(4) . ? N2 C28 1.459(5) . ? O1 C9 1.374(4) . ? O1 C1 1.426(4) . ? O2 C10 1.349(4) . ? O2 C12 1.433(5) . ? O3 C26 1.376(3) . ? O3 C1 1.427(4) . ? O4 C27 1.344(4) . ? O4 C29 1.428(5) . ? C1 C19 1.510(4) . ? C1 C2 1.511(4) . ? C2 C3 1.534(4) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.522(5) . ? C3 C37 1.530(5) . ? C3 C36 1.533(5) . ? C4 C5 1.380(5) . ? C4 C9 1.403(4) . ? C5 C6 1.369(6) . ? C5 H5 0.9300 . ? C6 C7 1.384(6) . ? C6 C38 1.528(6) . ? C7 C8 1.386(5) . ? C7 H7 0.9300 . ? C8 C9 1.395(5) . ? C8 C10 1.479(5) . ? C11 C13 1.497(6) . ? C11 C12 1.547(6) . ? C11 H11 0.9800 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.373(6) . ? C13 C18 1.379(7) . ? C14 C15 1.384(9) . ? C14 H14 0.9300 . ? C15 C16 1.343(11) . ? C15 H15 0.9300 . ? C16 C17 1.332(10) . ? C16 H16 0.9300 . ? C17 C18 1.387(8) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.529(5) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C40 1.522(5) . ? C20 C21 1.525(5) . ? C20 C39 1.528(5) . ? C21 C22 1.382(5) . ? C21 C26 1.398(4) . ? C22 C23 1.366(6) . ? C22 H22 0.9300 . ? C23 C24 1.384(5) . ? C23 C41 1.530(5) . ? C24 C25 1.382(5) . ? C24 H24 0.9300 . ? C25 C26 1.404(4) . ? C25 C27 1.481(5) . ? C28 C30 1.515(6) . ? C28 C29 1.532(6) . ? C28 H28 0.9800 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C35 1.362(7) . ? C30 C31 1.372(6) . ? C31 C32 1.393(8) . ? C31 H31 0.9300 . ? C32 C33 1.339(9) . ? C32 H32 0.9300 . ? C33 C34 1.364(8) . ? C33 H33 0.9300 . ? C34 C35 1.391(7) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? 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 C10 N1 C11 107.5(3) . . ? C27 N2 C28 107.7(3) . . ? C9 O1 C1 116.3(2) . . ? C10 O2 C12 106.7(3) . . ? C26 O3 C1 116.0(2) . . ? C27 O4 C29 107.1(3) . . ? O1 C1 O3 108.4(2) . . ? O1 C1 C19 108.8(3) . . ? O3 C1 C19 110.3(2) . . ? O1 C1 C2 109.9(2) . . ? O3 C1 C2 108.7(3) . . ? C19 C1 C2 110.8(3) . . ? C1 C2 C3 116.2(3) . . ? C1 C2 H2A 108.2 . . ? C3 C2 H2A 108.2 . . ? C1 C2 H2B 108.2 . . ? C3 C2 H2B 108.2 . . ? H2A C2 H2B 107.4 . . ? C4 C3 C37 110.5(3) . . ? C4 C3 C36 109.9(3) . . ? C37 C3 C36 108.2(3) . . ? C4 C3 C2 109.7(3) . . ? C37 C3 C2 107.8(3) . . ? C36 C3 C2 110.8(3) . . ? C5 C4 C9 117.4(3) . . ? C5 C4 C3 120.8(3) . . ? C9 C4 C3 121.8(3) . . ? C6 C5 C4 123.9(4) . . ? C6 C5 H5 118.0 . . ? C4 C5 H5 118.0 . . ? C5 C6 C7 117.3(4) . . ? C5 C6 C38 121.9(4) . . ? C7 C6 C38 120.7(4) . . ? C6 C7 C8 121.9(4) . . ? C6 C7 H7 119.1 . . ? C8 C7 H7 119.1 . . ? C7 C8 C9 119.0(3) . . ? C7 C8 C10 117.5(3) . . ? C9 C8 C10 123.4(3) . . ? O1 C9 C8 116.7(3) . . ? O1 C9 C4 122.8(3) . . ? C8 C9 C4 120.4(3) . . ? N1 C10 O2 117.9(3) . . ? N1 C10 C8 124.7(3) . . ? O2 C10 C8 117.2(3) . . ? N1 C11 C13 113.8(4) . . ? N1 C11 C12 103.3(3) . . ? C13 C11 C12 112.8(4) . . ? N1 C11 H11 108.9 . . ? C13 C11 H11 108.9 . . ? C12 C11 H11 108.9 . . ? O2 C12 C11 103.4(3) . . ? O2 C12 H12A 111.1 . . ? C11 C12 H12A 111.1 . . ? O2 C12 H12B 111.1 . . ? C11 C12 H12B 111.1 . . ? H12A C12 H12B 109.0 . . ? C14 C13 C18 117.0(5) . . ? C14 C13 C11 121.4(5) . . ? C18 C13 C11 121.6(4) . . ? C13 C14 C15 121.6(6) . . ? C13 C14 H14 119.2 . . ? C15 C14 H14 119.2 . . ? C16 C15 C14 119.4(6) . . ? C16 C15 H15 120.3 . . ? C14 C15 H15 120.3 . . ? C17 C16 C15 120.9(7) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C16 C17 C18 120.4(7) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C13 C18 C17 120.6(5) . . ? C13 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C1 C19 C20 115.7(3) . . ? C1 C19 H19A 108.4 . . ? C20 C19 H19A 108.4 . . ? C1 C19 H19B 108.4 . . ? C20 C19 H19B 108.4 . . ? H19A C19 H19B 107.4 . . ? C40 C20 C21 110.5(3) . . ? C40 C20 C39 108.7(3) . . ? C21 C20 C39 110.3(3) . . ? C40 C20 C19 110.3(3) . . ? C21 C20 C19 109.1(2) . . ? C39 C20 C19 107.8(3) . . ? C22 C21 C26 118.1(3) . . ? C22 C21 C20 119.8(3) . . ? C26 C21 C20 122.1(3) . . ? C23 C22 C21 123.7(3) . . ? C23 C22 H22 118.1 . . ? C21 C22 H22 118.1 . . ? C22 C23 C24 117.5(3) . . ? C22 C23 C41 121.9(4) . . ? C24 C23 C41 120.5(4) . . ? C25 C24 C23 121.6(4) . . ? C25 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C24 C25 C26 119.5(3) . . ? C24 C25 C27 115.4(3) . . ? C26 C25 C27 125.0(3) . . ? O3 C26 C21 122.9(3) . . ? O3 C26 C25 117.6(3) . . ? C21 C26 C25 119.5(3) . . ? N2 C27 O4 117.3(3) . . ? N2 C27 C25 123.4(3) . . ? O4 C27 C25 119.2(3) . . ? N2 C28 C30 111.6(4) . . ? N2 C28 C29 103.8(3) . . ? C30 C28 C29 115.1(4) . . ? N2 C28 H28 108.7 . . ? C30 C28 H28 108.7 . . ? C29 C28 H28 108.7 . . ? O4 C29 C28 103.8(3) . . ? O4 C29 H29A 111.0 . . ? C28 C29 H29A 111.0 . . ? O4 C29 H29B 111.0 . . ? C28 C29 H29B 111.0 . . ? H29A C29 H29B 109.0 . . ? C35 C30 C31 118.9(5) . . ? C35 C30 C28 120.1(4) . . ? C31 C30 C28 121.0(5) . . ? C30 C31 C32 120.3(6) . . ? C30 C31 H31 119.9 . . ? C32 C31 H31 119.9 . . ? C33 C32 C31 119.8(6) . . ? C33 C32 H32 120.1 . . ? C31 C32 H32 120.1 . . ? C32 C33 C34 121.1(6) . . ? C32 C33 H33 119.5 . . ? C34 C33 H33 119.5 . . ? C33 C34 C35 119.1(6) . . ? C33 C34 H34 120.4 . . ? C35 C34 H34 120.4 . . ? C30 C35 C34 120.7(5) . . ? C30 C35 H35 119.6 . . ? C34 C35 H35 119.6 . . ? C3 C36 H36A 109.5 . . ? C3 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C3 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C3 C37 H37A 109.5 . . ? C3 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C3 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C6 C38 H38A 109.5 . . ? C6 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C6 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C20 C39 H39A 109.5 . . ? C20 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C20 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C20 C40 H40A 109.5 . . ? C20 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C20 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C23 C41 H41A 109.5 . . ? C23 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C23 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? 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 C9 O1 C1 O3 68.6(3) . . . . ? C9 O1 C1 C19 -171.4(3) . . . . ? C9 O1 C1 C2 -50.0(3) . . . . ? C26 O3 C1 O1 69.9(3) . . . . ? C26 O3 C1 C19 -49.2(3) . . . . ? C26 O3 C1 C2 -170.8(2) . . . . ? O1 C1 C2 C3 55.0(4) . . . . ? O3 C1 C2 C3 -63.4(4) . . . . ? C19 C1 C2 C3 175.3(3) . . . . ? C1 C2 C3 C4 -30.8(4) . . . . ? C1 C2 C3 C37 -151.1(3) . . . . ? C1 C2 C3 C36 90.7(4) . . . . ? C37 C3 C4 C5 -56.1(5) . . . . ? C36 C3 C4 C5 63.3(4) . . . . ? C2 C3 C4 C5 -174.7(3) . . . . ? C37 C3 C4 C9 121.3(3) . . . . ? C36 C3 C4 C9 -119.4(3) . . . . ? C2 C3 C4 C9 2.6(4) . . . . ? C9 C4 C5 C6 2.8(6) . . . . ? C3 C4 C5 C6 -179.7(4) . . . . ? C4 C5 C6 C7 -3.2(8) . . . . ? C4 C5 C6 C38 179.7(5) . . . . ? C5 C6 C7 C8 1.2(7) . . . . ? C38 C6 C7 C8 178.4(5) . . . . ? C6 C7 C8 C9 0.9(7) . . . . ? C6 C7 C8 C10 -175.7(4) . . . . ? C1 O1 C9 C8 -156.7(3) . . . . ? C1 O1 C9 C4 23.6(4) . . . . ? C7 C8 C9 O1 179.1(3) . . . . ? C10 C8 C9 O1 -4.5(5) . . . . ? C7 C8 C9 C4 -1.2(5) . . . . ? C10 C8 C9 C4 175.2(3) . . . . ? C5 C4 C9 O1 179.1(3) . . . . ? C3 C4 C9 O1 1.7(5) . . . . ? C5 C4 C9 C8 -0.5(5) . . . . ? C3 C4 C9 C8 -178.0(3) . . . . ? C11 N1 C10 O2 -2.5(5) . . . . ? C11 N1 C10 C8 172.5(4) . . . . ? C12 O2 C10 N1 -5.0(5) . . . . ? C12 O2 C10 C8 179.7(3) . . . . ? C7 C8 C10 N1 -40.5(6) . . . . ? C9 C8 C10 N1 143.0(4) . . . . ? C7 C8 C10 O2 134.5(4) . . . . ? C9 C8 C10 O2 -41.9(5) . . . . ? C10 N1 C11 C13 130.8(4) . . . . ? C10 N1 C11 C12 8.2(5) . . . . ? C10 O2 C12 C11 9.4(4) . . . . ? N1 C11 C12 O2 -10.5(5) . . . . ? C13 C11 C12 O2 -133.8(4) . . . . ? N1 C11 C13 C14 144.2(4) . . . . ? C12 C11 C13 C14 -98.6(5) . . . . ? N1 C11 C13 C18 -37.7(6) . . . . ? C12 C11 C13 C18 79.5(5) . . . . ? C18 C13 C14 C15 1.3(7) . . . . ? C11 C13 C14 C15 179.5(5) . . . . ? C13 C14 C15 C16 -3.1(10) . . . . ? C14 C15 C16 C17 3.4(12) . . . . ? C15 C16 C17 C18 -1.9(10) . . . . ? C14 C13 C18 C17 0.2(7) . . . . ? C11 C13 C18 C17 -178.0(4) . . . . ? C16 C17 C18 C13 0.1(8) . . . . ? O1 C1 C19 C20 -62.4(4) . . . . ? O3 C1 C19 C20 56.4(4) . . . . ? C2 C1 C19 C20 176.7(3) . . . . ? C1 C19 C20 C40 87.5(4) . . . . ? C1 C19 C20 C21 -34.1(4) . . . . ? C1 C19 C20 C39 -153.9(3) . . . . ? C40 C20 C21 C22 65.0(4) . . . . ? C39 C20 C21 C22 -55.3(4) . . . . ? C19 C20 C21 C22 -173.5(3) . . . . ? C40 C20 C21 C26 -114.6(3) . . . . ? C39 C20 C21 C26 125.1(3) . . . . ? C19 C20 C21 C26 6.9(4) . . . . ? C26 C21 C22 C23 1.0(6) . . . . ? C20 C21 C22 C23 -178.7(4) . . . . ? C21 C22 C23 C24 -0.4(6) . . . . ? C21 C22 C23 C41 -178.4(5) . . . . ? C22 C23 C24 C25 -1.6(6) . . . . ? C41 C23 C24 C25 176.5(4) . . . . ? C23 C24 C25 C26 2.9(6) . . . . ? C23 C24 C25 C27 -179.3(4) . . . . ? C1 O3 C26 C21 23.3(4) . . . . ? C1 O3 C26 C25 -157.7(3) . . . . ? C22 C21 C26 O3 179.4(3) . . . . ? C20 C21 C26 O3 -1.0(5) . . . . ? C22 C21 C26 C25 0.4(5) . . . . ? C20 C21 C26 C25 -179.9(3) . . . . ? C24 C25 C26 O3 178.7(3) . . . . ? C27 C25 C26 O3 1.2(5) . . . . ? C24 C25 C26 C21 -2.3(5) . . . . ? C27 C25 C26 C21 -179.8(3) . . . . ? C28 N2 C27 O4 3.9(5) . . . . ? C28 N2 C27 C25 -179.4(4) . . . . ? C29 O4 C27 N2 -2.0(5) . . . . ? C29 O4 C27 C25 -178.8(4) . . . . ? C24 C25 C27 N2 -19.9(6) . . . . ? C26 C25 C27 N2 157.7(4) . . . . ? C24 C25 C27 O4 156.7(3) . . . . ? C26 C25 C27 O4 -25.7(5) . . . . ? C27 N2 C28 C30 120.7(4) . . . . ? C27 N2 C28 C29 -3.9(5) . . . . ? C27 O4 C29 C28 -0.8(5) . . . . ? N2 C28 C29 O4 2.8(5) . . . . ? C30 C28 C29 O4 -119.5(4) . . . . ? N2 C28 C30 C35 -50.6(5) . . . . ? C29 C28 C30 C35 67.5(5) . . . . ? N2 C28 C30 C31 129.5(4) . . . . ? C29 C28 C30 C31 -112.5(4) . . . . ? C35 C30 C31 C32 2.1(6) . . . . ? C28 C30 C31 C32 -177.9(4) . . . . ? C30 C31 C32 C33 -1.3(8) . . . . ? C31 C32 C33 C34 0.1(9) . . . . ? C32 C33 C34 C35 0.4(9) . . . . ? C31 C30 C35 C34 -1.7(7) . . . . ? C28 C30 C35 C34 178.3(4) . . . . ? C33 C34 C35 C30 0.5(8) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.177 _refine_diff_density_min -0.157 _refine_diff_density_rms 0.036