# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name A.Fernandez C.Peinador J.M.Quintela _publ_contact_author_email alfm27@hotmail.com data_shelxl _database_code_depnum_ccdc_archive 'CCDC 796293' #TrackingRef '- 0955563_b2_0s.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H27 D8 N7.50 O5' _chemical_formula_weight 840.91 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' D D 0.0000 0.0000 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2902(2) _cell_length_b 13.6836(3) _cell_length_c 16.0690(3) _cell_angle_alpha 85.5210(10) _cell_angle_beta 80.3570(10) _cell_angle_gamma 88.5340(10) _cell_volume 2007.57(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5387 _cell_measurement_theta_min 5.389 _cell_measurement_theta_max 56.242 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 867 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9793 _exptl_absorpt_correction_T_max 0.9945 _exptl_absorpt_process_details ? _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 'Bruker X8 APEX' _diffrn_measurement_method 'omega-phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25214 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_sigmaI/netI 0.0414 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 28.38 _reflns_number_total 9545 _reflns_number_gt 7074 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.1006P)^2^+0.3911P] 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 9545 _refine_ls_number_parameters 740 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0762 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1686 _refine_ls_wR_factor_gt 0.1468 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _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 O4 O 0.1263(2) 0.14292(14) 0.13958(11) 0.0564(6) Uani 1 1 d . . . N7 N 0.0330(2) 0.20506(13) 0.13128(11) 0.0307(4) Uani 1 1 d . . . O3 O -0.0450(3) 0.20368(14) 0.07814(12) 0.0562(6) Uani 1 1 d . . . C51 C 0.0170(3) 0.28645(18) 0.18674(16) 0.0363(5) Uani 1 1 d . . . N8 N 0.0711(3) 0.0084(2) -0.0231(2) 0.0126(6) Uani 0.25 1 d P . . C1S C 0.0711(3) 0.0084(2) -0.0231(2) 0.0126(6) Uani 0.25 1 d P . . O5 O 0.1849(4) -0.0358(3) -0.0040(2) 0.0410(8) Uani 0.50 1 d P . . O6 O 0.0634(4) 0.0566(3) -0.0723(3) 0.0503(10) Uani 0.50 1 d P . . D51B D 0.039(3) 0.262(2) 0.2400(19) 0.054(8) Uiso 1 1 d . . . D51A D -0.082(3) 0.3133(18) 0.1847(16) 0.037(7) Uiso 1 1 d . . . D51C D 0.082(3) 0.3393(19) 0.1578(16) 0.040(7) Uiso 1 1 d . . . H19 H -0.049(2) 0.7165(15) 0.0913(14) 0.022(5) Uiso 1 1 d . . . H22 H -0.402(2) 0.7292(16) 0.3341(14) 0.024(6) Uiso 1 1 d . . . H29 H 0.152(2) 0.3697(14) 0.3532(12) 0.011(5) Uiso 1 1 d . . . H20 H -0.251(2) 0.7627(15) 0.1962(13) 0.020(5) Uiso 1 1 d . . . H26 H -0.240(2) 0.3557(16) 0.5862(14) 0.024(6) Uiso 1 1 d . . . H23 H -0.442(3) 0.6409(16) 0.4672(15) 0.027(6) Uiso 1 1 d . . . H30 H 0.196(3) 0.4661(17) 0.2261(15) 0.029(6) Uiso 1 1 d . . . H25 H -0.378(3) 0.5056(16) 0.5659(14) 0.028(6) Uiso 1 1 d . . . H36 H 0.096(2) 0.1562(15) 0.6522(14) 0.019(5) Uiso 1 1 d . . . H7 H 0.573(2) 0.7771(16) -0.3884(14) 0.023(5) Uiso 1 1 d . . . H47 H 0.168(2) -0.1448(15) 0.6459(13) 0.020(5) Uiso 1 1 d . . . H43 H 0.386(3) 0.1220(17) 0.6225(15) 0.032(6) Uiso 1 1 d . . . H6 H 0.687(3) 0.7820(16) -0.2668(14) 0.024(6) Uiso 1 1 d . . . H46 H 0.261(3) -0.1844(17) 0.7761(15) 0.031(6) Uiso 1 1 d . . . H35 H -0.026(2) 0.2998(16) 0.6201(14) 0.023(5) Uiso 1 1 d . . . H8 H 0.400(2) 0.6567(15) -0.3957(14) 0.021(5) Uiso 1 1 d . . . H12 H 0.186(3) 0.7366(18) 0.0475(16) 0.038(7) Uiso 1 1 d . . . H5 H 0.619(2) 0.6695(15) -0.1496(14) 0.020(5) Uiso 1 1 d . . . H11 H 0.343(2) 0.6980(16) -0.0778(14) 0.025(6) Uiso 1 1 d . . . H45 H 0.402(3) -0.0731(17) 0.8307(16) 0.037(7) Uiso 1 1 d . . . H44 H 0.462(2) 0.0821(16) 0.7482(14) 0.022(5) Uiso 1 1 d . . . H50B H 0.326(3) -0.1457(19) 0.1951(17) 0.044(7) Uiso 1 1 d . . . H49A H 0.084(3) -0.0133(16) 0.2628(13) 0.024(6) Uiso 1 1 d . . . H50A H 0.194(3) -0.106(2) 0.1458(19) 0.053(8) Uiso 1 1 d . . . H50C H 0.151(3) -0.180(2) 0.2270(19) 0.059(9) Uiso 1 1 d . . . H49B H 0.254(3) 0.0148(18) 0.2301(15) 0.031(6) Uiso 1 1 d . . . H21 H 0.340(3) 0.5381(18) -0.2772(15) 0.036(7) Uiso 1 1 d . . . C1 C 0.4015(2) 0.35275(13) -0.06736(11) 0.0181(4) Uani 1 1 d . . . C2 C 0.4628(2) 0.42199(13) -0.13532(10) 0.0169(4) Uani 1 1 d . . . C3 C 0.4297(2) 0.51981(12) -0.12965(10) 0.0158(3) Uani 1 1 d . . . C4 C 0.4756(2) 0.59310(12) -0.20231(10) 0.0163(4) Uani 1 1 d . . . C5 C 0.5787(2) 0.66433(13) -0.20019(11) 0.0175(4) Uani 1 1 d . . . C6 C 0.6159(2) 0.73173(13) -0.26928(11) 0.0194(4) Uani 1 1 d . . . C7 C 0.5493(2) 0.72886(13) -0.34011(11) 0.0209(4) Uani 1 1 d . . . C8 C 0.4466(2) 0.65829(14) -0.34274(11) 0.0220(4) Uani 1 1 d . . . C9 C 0.4103(2) 0.58999(13) -0.27397(11) 0.0199(4) Uani 1 1 d . . . C10 C 0.3395(2) 0.54786(13) -0.05404(10) 0.0165(4) Uani 1 1 d . . . C11 C 0.3037(2) 0.64533(13) -0.03697(11) 0.0194(4) Uani 1 1 d . . . C12 C 0.2120(2) 0.66497(13) 0.03579(11) 0.0204(4) Uani 1 1 d . . . C13 C 0.1484(2) 0.58605(13) 0.09101(10) 0.0173(4) Uani 1 1 d . . . C14 C 0.2801(2) 0.47342(13) 0.00783(10) 0.0164(4) Uani 1 1 d . . . C15 C 0.5571(2) 0.38522(13) -0.20633(11) 0.0187(4) Uani 1 1 d . . . C16 C 0.3724(3) 0.18501(19) -0.0189(2) 0.0571(9) Uani 1 1 d . . . C17A C 0.4398(5) 0.1465(3) 0.0421(3) 0.0305(12) Uani 0.543(7) 1 d P A 1 C17B C 0.4517(6) 0.0957(3) -0.0267(3) 0.0266(13) Uani 0.457(7) 1 d P A 2 C18 C 0.0304(2) 0.60740(12) 0.16192(11) 0.0166(4) Uani 1 1 d . . . C19 C -0.0660(2) 0.68396(13) 0.14716(11) 0.0199(4) Uani 1 1 d . . . C20 C -0.1838(2) 0.70672(13) 0.20708(11) 0.0198(4) Uani 1 1 d . . . C21 C -0.2119(2) 0.65215(12) 0.28525(11) 0.0161(3) Uani 1 1 d . . . C22 C -0.3349(2) 0.67344(13) 0.34839(12) 0.0194(4) Uani 1 1 d . . . C23 C -0.3590(2) 0.62210(13) 0.42348(12) 0.0185(4) Uani 1 1 d . . . C24 C -0.2659(2) 0.54067(12) 0.44261(11) 0.0161(3) Uani 1 1 d . . . C25 C -0.2946(2) 0.48298(13) 0.51944(11) 0.0175(4) Uani 1 1 d . . . C26 C -0.2105(2) 0.40057(13) 0.53396(11) 0.0178(4) Uani 1 1 d . . . C27 C -0.0916(2) 0.37410(12) 0.47380(10) 0.0149(3) Uani 1 1 d . . . C28 C -0.05260(19) 0.43462(12) 0.39845(10) 0.0141(3) Uani 1 1 d . . . C29 C 0.0786(2) 0.42159(12) 0.33958(11) 0.0160(3) Uani 1 1 d . . . C30 C 0.1081(2) 0.47799(12) 0.26572(11) 0.0164(3) Uani 1 1 d . . . C31 C 0.0088(2) 0.55235(12) 0.24137(10) 0.0153(3) Uani 1 1 d . . . C32 C -0.11485(19) 0.57373(12) 0.30252(10) 0.0143(3) Uani 1 1 d . . . C33 C -0.14407(19) 0.51609(12) 0.38170(10) 0.0138(3) Uani 1 1 d . . . C34 C -0.01267(19) 0.28148(12) 0.49282(11) 0.0151(3) Uani 1 1 d . . . C35 C 0.0077(2) 0.25550(13) 0.57718(11) 0.0173(4) Uani 1 1 d . . . C36 C 0.0818(2) 0.17162(13) 0.59497(11) 0.0177(4) Uani 1 1 d . . . C37 C 0.1341(2) 0.11025(12) 0.52983(11) 0.0159(3) Uani 1 1 d . . . C38 C 0.2125(2) 0.02074(12) 0.54231(11) 0.0163(3) Uani 1 1 d . . . C39 C 0.2446(2) -0.03655(12) 0.47487(11) 0.0173(4) Uani 1 1 d . . . C40 C 0.2012(2) -0.00306(12) 0.39548(11) 0.0167(4) Uani 1 1 d . . . C41 C 0.10170(19) 0.13863(12) 0.44800(11) 0.0157(3) Uani 1 1 d . . . C42 C 0.2626(2) -0.00694(13) 0.62419(11) 0.0175(4) Uani 1 1 d . . . C43 C 0.3508(2) 0.05784(14) 0.65483(12) 0.0223(4) Uani 1 1 d . . . C44 C 0.4022(2) 0.03438(15) 0.73008(13) 0.0278(4) Uani 1 1 d . . . C45 C 0.3664(2) -0.05519(16) 0.77507(13) 0.0292(5) Uani 1 1 d . . . C46 C 0.2802(2) -0.12019(15) 0.74434(13) 0.0264(4) Uani 1 1 d . . . C47 C 0.2277(2) -0.09689(13) 0.66934(12) 0.0213(4) Uani 1 1 d . . . C48 C 0.3262(2) -0.12657(13) 0.47938(11) 0.0189(4) Uani 1 1 d . . . C49 C 0.1927(3) -0.03639(14) 0.25328(12) 0.0244(4) Uani 1 1 d . . . C50 C 0.2178(3) -0.12446(16) 0.20193(15) 0.0320(5) Uani 1 1 d . . . N1 N 0.6348(2) 0.35411(12) -0.26123(10) 0.0250(4) Uani 1 1 d . . . N2 N 0.31299(17) 0.37601(11) 0.00029(9) 0.0184(3) Uani 1 1 d . . . N3 N 0.18406(17) 0.49290(11) 0.07804(9) 0.0176(3) Uani 1 1 d . . . N4 N 0.03189(17) 0.22392(10) 0.42984(9) 0.0160(3) Uani 1 1 d . . . N5 N 0.13674(17) 0.08104(10) 0.38131(9) 0.0166(3) Uani 1 1 d . . . N6 N 0.39347(19) -0.19793(12) 0.48235(10) 0.0253(4) Uani 1 1 d . . . O1 O 0.23328(15) -0.06553(9) 0.33507(8) 0.0204(3) Uani 1 1 d . . . O2 O 0.44072(16) 0.25965(9) -0.07985(8) 0.0247(3) Uani 1 1 d . A . H17A D 0.402(5) 0.082(4) 0.069(3) 0.037 Uiso 0.543(7) 1 d P A 1 H17B D 0.431(5) 0.212(4) 0.062(3) 0.037 Uiso 0.543(7) 1 d P A 1 H17C D 0.548(6) 0.137(4) 0.022(3) 0.037 Uiso 0.543(7) 1 d P A 1 H17D D 0.408(6) 0.046(4) 0.012(4) 0.037 Uiso 0.457(7) 1 d P A 2 H17E D 0.563(7) 0.102(4) -0.025(4) 0.037 Uiso 0.457(7) 1 d P A 2 H17F D 0.446(7) 0.070(4) -0.070(4) 0.037 Uiso 0.457(7) 1 d P A 2 H16A D 0.274(3) 0.1963(17) -0.0094(15) 0.030 Uiso 1 1 d . . . H16B D 0.367(3) 0.1117(18) -0.0708(15) 0.030 Uiso 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 O4 0.0668(14) 0.0541(11) 0.0384(10) 0.0158(8) 0.0059(9) 0.0330(10) N7 0.0418(12) 0.0266(9) 0.0220(8) 0.0036(7) -0.0034(8) 0.0059(8) O3 0.0891(16) 0.0461(10) 0.0433(10) -0.0082(8) -0.0377(11) 0.0036(10) C51 0.0378(15) 0.0347(12) 0.0363(13) -0.0093(10) -0.0012(10) -0.0102(11) N8 0.0056(16) 0.0157(14) 0.0183(15) -0.0106(12) -0.0023(12) -0.0033(12) C1S 0.0056(16) 0.0157(14) 0.0183(15) -0.0106(12) -0.0023(12) -0.0033(12) O5 0.042(2) 0.0475(19) 0.0339(17) -0.0040(14) -0.0074(15) -0.0064(16) O6 0.030(2) 0.066(3) 0.062(3) -0.033(2) -0.0164(18) 0.0026(18) C1 0.0194(10) 0.0186(8) 0.0155(8) 0.0020(6) -0.0026(7) 0.0010(7) C2 0.0171(10) 0.0204(8) 0.0127(8) 0.0005(6) -0.0017(6) -0.0006(7) C3 0.0147(9) 0.0194(8) 0.0134(8) -0.0005(6) -0.0033(6) -0.0007(7) C4 0.0187(10) 0.0167(8) 0.0123(8) -0.0002(6) 0.0002(6) 0.0029(7) C5 0.0180(10) 0.0189(8) 0.0150(8) -0.0011(6) -0.0017(6) 0.0021(7) C6 0.0176(10) 0.0171(8) 0.0221(9) 0.0002(7) -0.0003(7) 0.0007(7) C7 0.0230(11) 0.0196(8) 0.0173(8) 0.0040(7) 0.0013(7) 0.0041(7) C8 0.0267(11) 0.0249(9) 0.0143(8) -0.0009(7) -0.0040(7) 0.0030(8) C9 0.0224(10) 0.0199(8) 0.0177(8) -0.0019(7) -0.0041(7) -0.0009(7) C10 0.0161(9) 0.0203(8) 0.0133(8) -0.0001(6) -0.0029(6) -0.0018(7) C11 0.0222(10) 0.0189(8) 0.0159(8) 0.0007(7) -0.0007(7) -0.0025(7) C12 0.0230(11) 0.0189(8) 0.0183(8) -0.0015(7) -0.0005(7) -0.0016(7) C13 0.0193(10) 0.0210(8) 0.0115(7) -0.0006(6) -0.0026(6) -0.0009(7) C14 0.0163(10) 0.0198(8) 0.0127(8) 0.0003(6) -0.0025(6) 0.0001(7) C15 0.0224(10) 0.0175(8) 0.0156(8) 0.0022(6) -0.0029(7) -0.0028(7) C16 0.0450(17) 0.0319(12) 0.0724(19) 0.0352(13) 0.0333(14) 0.0180(12) C17A 0.039(3) 0.024(2) 0.028(2) 0.0050(15) -0.0045(17) -0.0009(17) C17B 0.036(3) 0.014(2) 0.027(2) -0.0008(16) 0.0029(19) 0.0036(18) C18 0.0171(10) 0.0179(8) 0.0142(8) -0.0022(6) -0.0004(6) -0.0023(7) C19 0.0240(11) 0.0188(8) 0.0160(8) 0.0011(7) -0.0022(7) 0.0000(7) C20 0.0219(10) 0.0172(8) 0.0209(9) -0.0006(7) -0.0056(7) 0.0029(7) C21 0.0164(10) 0.0150(7) 0.0173(8) -0.0038(6) -0.0028(6) -0.0009(7) C22 0.0169(10) 0.0164(8) 0.0259(9) -0.0071(7) -0.0039(7) 0.0017(7) C23 0.0129(9) 0.0170(8) 0.0261(9) -0.0079(7) -0.0014(7) 0.0018(7) C24 0.0166(10) 0.0143(7) 0.0173(8) -0.0035(6) -0.0011(6) -0.0010(7) C25 0.0164(10) 0.0186(8) 0.0161(8) -0.0031(6) 0.0024(6) -0.0007(7) C26 0.0198(10) 0.0179(8) 0.0152(8) -0.0013(6) -0.0012(7) -0.0011(7) C27 0.0159(9) 0.0152(7) 0.0137(8) -0.0018(6) -0.0022(6) -0.0005(6) C28 0.0147(9) 0.0142(7) 0.0139(8) -0.0034(6) -0.0025(6) -0.0011(6) C29 0.0153(9) 0.0166(8) 0.0160(8) -0.0028(6) -0.0018(6) 0.0018(7) C30 0.0153(9) 0.0185(8) 0.0147(8) -0.0025(6) -0.0002(6) 0.0009(7) C31 0.0167(9) 0.0156(8) 0.0137(8) -0.0025(6) -0.0019(6) -0.0016(7) C32 0.0143(9) 0.0146(7) 0.0141(8) -0.0030(6) -0.0011(6) -0.0011(6) C33 0.0139(9) 0.0139(7) 0.0136(8) -0.0023(6) -0.0013(6) -0.0008(6) C34 0.0134(9) 0.0139(7) 0.0176(8) 0.0004(6) -0.0020(6) -0.0012(6) C35 0.0191(10) 0.0171(8) 0.0158(8) -0.0028(6) -0.0025(7) -0.0006(7) C36 0.0180(10) 0.0187(8) 0.0168(8) -0.0002(6) -0.0047(7) -0.0001(7) C37 0.0155(9) 0.0148(7) 0.0172(8) 0.0003(6) -0.0022(6) -0.0017(7) C38 0.0142(9) 0.0156(8) 0.0189(8) 0.0016(6) -0.0026(6) -0.0023(7) C39 0.0165(10) 0.0141(8) 0.0204(9) 0.0008(6) -0.0018(7) 0.0019(7) C40 0.0161(9) 0.0144(8) 0.0191(8) -0.0015(6) -0.0013(6) -0.0004(7) C41 0.0142(9) 0.0142(7) 0.0184(8) -0.0011(6) -0.0014(6) -0.0006(6) C42 0.0141(9) 0.0191(8) 0.0190(8) -0.0016(6) -0.0020(6) 0.0034(7) C43 0.0201(10) 0.0207(9) 0.0263(9) -0.0011(7) -0.0050(7) 0.0008(7) C44 0.0261(12) 0.0291(10) 0.0315(11) -0.0053(8) -0.0128(9) 0.0008(9) C45 0.0291(12) 0.0363(11) 0.0240(10) -0.0001(8) -0.0116(8) 0.0078(9) C46 0.0259(12) 0.0264(10) 0.0256(10) 0.0061(8) -0.0051(8) 0.0043(8) C47 0.0195(10) 0.0207(9) 0.0227(9) 0.0016(7) -0.0024(7) -0.0002(7) C48 0.0201(10) 0.0180(8) 0.0178(8) -0.0001(6) -0.0017(7) 0.0003(7) C49 0.0328(13) 0.0218(9) 0.0195(9) -0.0021(7) -0.0071(8) 0.0046(9) C50 0.0419(15) 0.0288(11) 0.0287(11) -0.0112(9) -0.0133(10) 0.0093(10) N1 0.0296(10) 0.0241(8) 0.0190(8) -0.0015(6) 0.0024(7) 0.0002(7) N2 0.0195(9) 0.0199(7) 0.0146(7) 0.0018(6) -0.0014(6) 0.0006(6) N3 0.0173(8) 0.0209(7) 0.0139(7) 0.0003(5) -0.0012(6) 0.0000(6) N4 0.0156(8) 0.0150(7) 0.0170(7) -0.0005(5) -0.0019(5) 0.0003(6) N5 0.0176(8) 0.0149(7) 0.0171(7) -0.0020(5) -0.0018(6) 0.0006(6) N6 0.0288(10) 0.0223(8) 0.0234(8) 0.0006(6) -0.0022(7) 0.0048(7) O1 0.0272(8) 0.0160(6) 0.0181(6) -0.0027(5) -0.0045(5) 0.0049(5) O2 0.0275(8) 0.0165(6) 0.0252(7) 0.0054(5) 0.0058(6) 0.0039(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 O4 N7 1.214(2) . ? N7 O3 1.210(2) . ? N7 C51 1.469(3) . ? N8 O6 1.001(5) . ? N8 O5 1.275(5) . ? N8 C1S 1.417(6) 2 ? N8 N8 1.417(6) 2 ? H19 C19 0.96(2) . ? H22 C22 1.01(2) . ? H29 C29 1.007(19) . ? H20 C20 1.00(2) . ? H26 C26 1.00(2) . ? H23 C23 1.00(2) . ? H30 C30 0.97(2) . ? H25 C25 1.04(2) . ? H36 C36 0.96(2) . ? H7 C7 0.98(2) . ? H47 C47 1.01(2) . ? H43 C43 1.02(2) . ? H6 C6 0.98(2) . ? H46 C46 0.99(2) . ? H35 C35 0.96(2) . ? H8 C8 1.02(2) . ? H12 C12 1.03(2) . ? H5 C5 0.96(2) . ? H11 C11 0.97(2) . ? H45 C45 1.02(2) . ? H44 C44 0.96(2) . ? H50B C50 1.03(3) . ? H49A C49 1.04(2) . ? H50A C50 0.98(3) . ? H50C C50 1.01(3) . ? H49B C49 0.93(2) . ? H21 C9 0.98(3) . ? C1 N2 1.304(2) . ? C1 O2 1.337(2) . ? C1 C2 1.439(2) . ? C2 C3 1.372(2) . ? C2 C15 1.434(2) . ? C3 C10 1.429(2) . ? C3 C4 1.491(2) . ? C4 C5 1.390(3) . ? C4 C9 1.393(2) . ? C5 C6 1.389(2) . ? C6 C7 1.387(3) . ? C7 C8 1.383(3) . ? C8 C9 1.392(3) . ? C10 C11 1.403(2) . ? C10 C14 1.420(2) . ? C11 C12 1.367(2) . ? C12 C13 1.418(2) . ? C13 N3 1.332(2) . ? C13 C18 1.484(2) . ? C14 N3 1.356(2) . ? C14 N2 1.370(2) . ? C15 N1 1.145(2) . ? C16 C17A 1.318(5) . ? C16 C17B 1.414(5) . ? C16 O2 1.440(2) . ? C18 C19 1.392(3) . ? C18 C31 1.418(2) . ? C19 C20 1.378(3) . ? C20 C21 1.399(2) . ? C21 C32 1.425(2) . ? C21 C22 1.436(2) . ? C22 C23 1.336(3) . ? C23 C24 1.439(2) . ? C24 C25 1.402(2) . ? C24 C33 1.419(2) . ? C25 C26 1.382(2) . ? C26 C27 1.401(2) . ? C27 C28 1.412(2) . ? C27 C34 1.485(2) . ? C28 C33 1.421(2) . ? C28 C29 1.429(2) . ? C29 C30 1.356(2) . ? C30 C31 1.432(2) . ? C31 C32 1.421(2) . ? C32 C33 1.433(2) . ? C34 N4 1.335(2) . ? C34 C35 1.416(2) . ? C35 C36 1.360(2) . ? C36 C37 1.408(2) . ? C37 C41 1.420(2) . ? C37 C38 1.427(2) . ? C38 C39 1.375(2) . ? C38 C42 1.486(2) . ? C39 C48 1.433(2) . ? C39 C40 1.439(2) . ? C40 N5 1.305(2) . ? C40 O1 1.335(2) . ? C41 N4 1.356(2) . ? C41 N5 1.370(2) . ? C42 C43 1.393(3) . ? C42 C47 1.396(2) . ? C43 C44 1.385(3) . ? C44 C45 1.392(3) . ? C45 C46 1.383(3) . ? C46 C47 1.386(3) . ? C48 N6 1.148(2) . ? C49 O1 1.451(2) . ? C49 C50 1.505(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 O3 N7 O4 122.7(2) . . ? O3 N7 C51 118.8(2) . . ? O4 N7 C51 118.5(2) . . ? O6 N8 O5 128.2(4) . . ? O6 N8 C1S 108.4(5) . 2 ? O5 N8 C1S 123.3(4) . 2 ? O6 N8 N8 108.4(5) . 2 ? O5 N8 N8 123.3(4) . 2 ? C1S N8 N8 0.0(4) 2 2 ? N2 C1 O2 121.56(15) . . ? N2 C1 C2 124.44(16) . . ? O2 C1 C2 113.98(15) . . ? C3 C2 C15 122.73(15) . . ? C3 C2 C1 119.19(16) . . ? C15 C2 C1 118.08(15) . . ? C2 C3 C10 117.48(15) . . ? C2 C3 C4 121.31(15) . . ? C10 C3 C4 121.02(15) . . ? C5 C4 C9 119.53(16) . . ? C5 C4 C3 122.42(15) . . ? C9 C4 C3 118.05(16) . . ? H5 C5 C6 120.0(13) . . ? H5 C5 C4 119.9(13) . . ? C6 C5 C4 120.00(17) . . ? H6 C6 C7 120.4(13) . . ? H6 C6 C5 119.4(13) . . ? C7 C6 C5 120.18(18) . . ? H7 C7 C8 119.2(13) . . ? H7 C7 C6 120.6(13) . . ? C8 C7 C6 120.21(16) . . ? H8 C8 C7 119.2(12) . . ? H8 C8 C9 121.1(12) . . ? C7 C8 C9 119.70(17) . . ? H21 C9 C8 119.4(14) . . ? H21 C9 C4 120.2(14) . . ? C8 C9 C4 120.37(17) . . ? C11 C10 C14 117.21(16) . . ? C11 C10 C3 124.00(16) . . ? C14 C10 C3 118.78(16) . . ? H11 C11 C12 120.8(13) . . ? H11 C11 C10 119.3(13) . . ? C12 C11 C10 119.85(16) . . ? H12 C12 C11 119.3(14) . . ? H12 C12 C13 121.3(14) . . ? C11 C12 C13 119.28(17) . . ? N3 C13 C12 122.15(16) . . ? N3 C13 C18 118.77(15) . . ? C12 C13 C18 118.92(16) . . ? N3 C14 N2 114.71(15) . . ? N3 C14 C10 122.70(16) . . ? N2 C14 C10 122.58(16) . . ? N1 C15 C2 177.79(19) . . ? C17A C16 C17B 58.6(3) . . ? C17A C16 O2 120.8(3) . . ? C17B C16 O2 110.4(3) . . ? C19 C18 C31 119.28(16) . . ? C19 C18 C13 117.11(15) . . ? C31 C18 C13 123.57(16) . . ? H19 C19 C20 122.5(13) . . ? H19 C19 C18 115.5(13) . . ? C20 C19 C18 121.88(16) . . ? H20 C20 C19 121.2(12) . . ? H20 C20 C21 118.2(12) . . ? C19 C20 C21 120.67(17) . . ? C20 C21 C32 118.82(16) . . ? C20 C21 C22 121.85(16) . . ? C32 C21 C22 119.33(15) . . ? H22 C22 C23 121.3(13) . . ? H22 C22 C21 117.4(13) . . ? C23 C22 C21 121.34(17) . . ? H23 C23 C22 119.5(13) . . ? H23 C23 C24 119.5(13) . . ? C22 C23 C24 121.07(17) . . ? C25 C24 C33 118.81(16) . . ? C25 C24 C23 121.62(16) . . ? C33 C24 C23 119.55(15) . . ? H25 C25 C26 121.2(12) . . ? H25 C25 C24 118.1(12) . . ? C26 C25 C24 120.72(16) . . ? H26 C26 C25 119.4(13) . . ? H26 C26 C27 119.3(13) . . ? C25 C26 C27 121.15(16) . . ? C26 C27 C28 119.68(16) . . ? C26 C27 C34 117.35(15) . . ? C28 C27 C34 122.96(15) . . ? C27 C28 C33 118.80(15) . . ? C27 C28 C29 123.52(16) . . ? C33 C28 C29 117.60(15) . . ? H29 C29 C30 118.9(11) . . ? H29 C29 C28 119.5(11) . . ? C30 C29 C28 121.62(16) . . ? H30 C30 C29 119.9(13) . . ? H30 C30 C31 117.9(13) . . ? C29 C30 C31 122.15(17) . . ? C18 C31 C32 119.05(16) . . ? C18 C31 C30 123.75(16) . . ? C32 C31 C30 117.15(15) . . ? C31 C32 C21 120.23(15) . . ? C31 C32 C33 120.44(15) . . ? C21 C32 C33 119.33(15) . . ? C24 C33 C28 120.52(15) . . ? C24 C33 C32 119.30(15) . . ? C28 C33 C32 120.17(15) . . ? N4 C34 C35 122.43(15) . . ? N4 C34 C27 118.38(15) . . ? C35 C34 C27 119.14(15) . . ? H35 C35 C36 121.4(13) . . ? H35 C35 C34 119.0(13) . . ? C36 C35 C34 119.56(16) . . ? H36 C36 C35 118.3(12) . . ? H36 C36 C37 122.1(12) . . ? C35 C36 C37 119.67(16) . . ? C36 C37 C41 117.24(15) . . ? C36 C37 C38 123.78(16) . . ? C41 C37 C38 118.95(15) . . ? C39 C38 C37 117.46(16) . . ? C39 C38 C42 121.58(16) . . ? C37 C38 C42 120.91(15) . . ? C38 C39 C48 122.33(16) . . ? C38 C39 C40 119.14(15) . . ? C48 C39 C40 118.46(16) . . ? N5 C40 O1 121.31(16) . . ? N5 C40 C39 124.37(16) . . ? O1 C40 C39 114.31(15) . . ? N4 C41 N5 114.64(15) . . ? N4 C41 C37 122.88(15) . . ? N5 C41 C37 122.48(15) . . ? C43 C42 C47 119.48(17) . . ? C43 C42 C38 118.61(16) . . ? C47 C42 C38 121.87(16) . . ? H43 C43 C44 116.5(14) . . ? H43 C43 C42 122.8(13) . . ? C44 C43 C42 120.62(18) . . ? H44 C44 C43 116.8(13) . . ? H44 C44 C45 123.5(13) . . ? C43 C44 C45 119.65(19) . . ? H45 C45 C46 119.5(14) . . ? H45 C45 C44 120.6(14) . . ? C46 C45 C44 119.90(18) . . ? H46 C46 C45 117.9(14) . . ? H46 C46 C47 121.3(14) . . ? C45 C46 C47 120.74(19) . . ? H47 C47 C46 120.9(12) . . ? H47 C47 C42 119.4(12) . . ? C46 C47 C42 119.61(18) . . ? N6 C48 C39 179.0(2) . . ? H49B C49 H49A 111.2(19) . . ? H49B C49 O1 105.8(15) . . ? H49A C49 O1 108.5(12) . . ? H49B C49 C50 111.9(15) . . ? H49A C49 C50 112.4(12) . . ? O1 C49 C50 106.75(16) . . ? H50A C50 H50C 106(2) . . ? H50A C50 H50B 108(2) . . ? H50C C50 H50B 112(2) . . ? H50A C50 C49 108.2(16) . . ? H50C C50 C49 112.0(17) . . ? H50B C50 C49 109.9(15) . . ? C1 N2 C14 117.34(15) . . ? C13 N3 C14 118.52(15) . . ? C34 N4 C41 118.05(15) . . ? C40 N5 C41 117.41(15) . . ? C40 O1 C49 117.26(14) . . ? C1 O2 C16 117.34(16) . . ? 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 N2 C1 C2 C3 1.2(3) . . . . ? O2 C1 C2 C3 179.76(16) . . . . ? N2 C1 C2 C15 -179.16(17) . . . . ? O2 C1 C2 C15 -0.6(2) . . . . ? C15 C2 C3 C10 -177.30(16) . . . . ? C1 C2 C3 C10 2.3(3) . . . . ? C15 C2 C3 C4 7.6(3) . . . . ? C1 C2 C3 C4 -172.72(16) . . . . ? C2 C3 C4 C5 -112.7(2) . . . . ? C10 C3 C4 C5 72.4(2) . . . . ? C2 C3 C4 C9 68.3(2) . . . . ? C10 C3 C4 C9 -106.6(2) . . . . ? C9 C4 C5 H5 176.0(15) . . . . ? C3 C4 C5 H5 -3.0(15) . . . . ? C9 C4 C5 C6 -0.1(3) . . . . ? C3 C4 C5 C6 -179.07(16) . . . . ? H5 C5 C6 H6 3(2) . . . . ? C4 C5 C6 H6 179.1(15) . . . . ? H5 C5 C6 C7 -175.3(15) . . . . ? C4 C5 C6 C7 0.7(3) . . . . ? H6 C6 C7 H7 0(2) . . . . ? C5 C6 C7 H7 178.5(15) . . . . ? H6 C6 C7 C8 -179.1(15) . . . . ? C5 C6 C7 C8 -0.7(3) . . . . ? H7 C7 C8 H8 2(2) . . . . ? C6 C7 C8 H8 -179.2(14) . . . . ? H7 C7 C8 C9 -179.2(15) . . . . ? C6 C7 C8 C9 -0.1(3) . . . . ? H8 C8 C9 H21 2(2) . . . . ? C7 C8 C9 H21 -177.2(16) . . . . ? H8 C8 C9 C4 179.9(14) . . . . ? C7 C8 C9 C4 0.7(3) . . . . ? C5 C4 C9 H21 177.3(17) . . . . ? C3 C4 C9 H21 -3.7(17) . . . . ? C5 C4 C9 C8 -0.7(3) . . . . ? C3 C4 C9 C8 178.39(17) . . . . ? C2 C3 C10 C11 176.06(17) . . . . ? C4 C3 C10 C11 -8.9(3) . . . . ? C2 C3 C10 C14 -4.8(3) . . . . ? C4 C3 C10 C14 170.31(16) . . . . ? C14 C10 C11 H11 179.8(15) . . . . ? C3 C10 C11 H11 -1.0(15) . . . . ? C14 C10 C11 C12 -1.7(3) . . . . ? C3 C10 C11 C12 177.52(18) . . . . ? H11 C11 C12 H12 -1(2) . . . . ? C10 C11 C12 H12 -179.5(16) . . . . ? H11 C11 C12 C13 175.3(15) . . . . ? C10 C11 C12 C13 -3.2(3) . . . . ? H12 C12 C13 N3 -178.2(16) . . . . ? C11 C12 C13 N3 5.6(3) . . . . ? H12 C12 C13 C18 6.5(17) . . . . ? C11 C12 C13 C18 -169.72(17) . . . . ? C11 C10 C14 N3 4.8(3) . . . . ? C3 C10 C14 N3 -174.43(16) . . . . ? C11 C10 C14 N2 -176.68(16) . . . . ? C3 C10 C14 N2 4.1(3) . . . . ? C3 C2 C15 N1 132(5) . . . . ? C1 C2 C15 N1 -48(5) . . . . ? N3 C13 C18 C19 -140.24(18) . . . . ? C12 C13 C18 C19 35.2(2) . . . . ? N3 C13 C18 C31 37.6(3) . . . . ? C12 C13 C18 C31 -146.94(18) . . . . ? C31 C18 C19 H19 -177.1(14) . . . . ? C13 C18 C19 H19 0.8(15) . . . . ? C31 C18 C19 C20 -1.3(3) . . . . ? C13 C18 C19 C20 176.61(17) . . . . ? H19 C19 C20 H20 -6(2) . . . . ? C18 C19 C20 H20 178.7(14) . . . . ? H19 C19 C20 C21 174.7(15) . . . . ? C18 C19 C20 C21 -0.8(3) . . . . ? H20 C20 C21 C32 -178.4(14) . . . . ? C19 C20 C21 C32 1.2(3) . . . . ? H20 C20 C21 C22 1.2(14) . . . . ? C19 C20 C21 C22 -179.19(17) . . . . ? C20 C21 C22 H22 0.7(15) . . . . ? C32 C21 C22 H22 -179.7(14) . . . . ? C20 C21 C22 C23 -178.63(17) . . . . ? C32 C21 C22 C23 1.0(3) . . . . ? H22 C22 C23 H23 -3(2) . . . . ? C21 C22 C23 H23 176.8(15) . . . . ? H22 C22 C23 C24 178.0(15) . . . . ? C21 C22 C23 C24 -2.7(3) . . . . ? H23 C23 C24 C25 4.0(15) . . . . ? C22 C23 C24 C25 -176.57(17) . . . . ? H23 C23 C24 C33 -177.7(15) . . . . ? C22 C23 C24 C33 1.8(3) . . . . ? C33 C24 C25 H25 174.3(15) . . . . ? C23 C24 C25 H25 -7.3(15) . . . . ? C33 C24 C25 C26 -3.4(3) . . . . ? C23 C24 C25 C26 174.94(17) . . . . ? H25 C25 C26 H26 10(2) . . . . ? C24 C25 C26 H26 -172.4(15) . . . . ? H25 C25 C26 C27 -175.5(15) . . . . ? C24 C25 C26 C27 2.2(3) . . . . ? H26 C26 C27 C28 177.3(14) . . . . ? C25 C26 C27 C28 2.7(3) . . . . ? H26 C26 C27 C34 -2.2(15) . . . . ? C25 C26 C27 C34 -176.70(16) . . . . ? C26 C27 C28 C33 -6.2(2) . . . . ? C34 C27 C28 C33 173.23(15) . . . . ? C26 C27 C28 C29 170.46(16) . . . . ? C34 C27 C28 C29 -10.1(3) . . . . ? C27 C28 C29 H29 -4.1(13) . . . . ? C33 C28 C29 H29 172.6(12) . . . . ? C27 C28 C29 C30 176.34(16) . . . . ? C33 C28 C29 C30 -7.0(2) . . . . ? H29 C29 C30 H30 3(2) . . . . ? C28 C29 C30 H30 -177.8(16) . . . . ? H29 C29 C30 C31 179.1(12) . . . . ? C28 C29 C30 C31 -1.4(3) . . . . ? C19 C18 C31 C32 3.0(3) . . . . ? C13 C18 C31 C32 -174.77(15) . . . . ? C19 C18 C31 C30 -174.36(17) . . . . ? C13 C18 C31 C30 7.9(3) . . . . ? H30 C30 C31 C18 1.7(16) . . . . ? C29 C30 C31 C18 -174.83(17) . . . . ? H30 C30 C31 C32 -175.7(16) . . . . ? C29 C30 C31 C32 7.8(3) . . . . ? C18 C31 C32 C21 -2.6(2) . . . . ? C30 C31 C32 C21 174.90(15) . . . . ? C18 C31 C32 C33 176.69(15) . . . . ? C30 C31 C32 C33 -5.8(2) . . . . ? C20 C21 C32 C31 0.5(2) . . . . ? C22 C21 C32 C31 -179.07(16) . . . . ? C20 C21 C32 C33 -178.79(16) . . . . ? C22 C21 C32 C33 1.6(2) . . . . ? C25 C24 C33 C28 -0.2(2) . . . . ? C23 C24 C33 C28 -178.55(16) . . . . ? C25 C24 C33 C32 179.19(16) . . . . ? C23 C24 C33 C32 0.8(2) . . . . ? C27 C28 C33 C24 4.9(2) . . . . ? C29 C28 C33 C24 -171.92(15) . . . . ? C27 C28 C33 C32 -174.44(15) . . . . ? C29 C28 C33 C32 8.7(2) . . . . ? C31 C32 C33 C24 178.25(15) . . . . ? C21 C32 C33 C24 -2.4(2) . . . . ? C31 C32 C33 C28 -2.4(2) . . . . ? C21 C32 C33 C28 176.93(15) . . . . ? C26 C27 C34 N4 140.01(17) . . . . ? C28 C27 C34 N4 -39.4(2) . . . . ? C26 C27 C34 C35 -37.6(2) . . . . ? C28 C27 C34 C35 143.03(18) . . . . ? N4 C34 C35 H35 179.8(15) . . . . ? C27 C34 C35 H35 -2.7(15) . . . . ? N4 C34 C35 C36 3.6(3) . . . . ? C27 C34 C35 C36 -178.95(16) . . . . ? H35 C35 C36 H36 2(2) . . . . ? C34 C35 C36 H36 178.5(15) . . . . ? H35 C35 C36 C37 -177.8(16) . . . . ? C34 C35 C36 C37 -1.7(3) . . . . ? H36 C36 C37 C41 177.8(15) . . . . ? C35 C36 C37 C41 -1.9(3) . . . . ? H36 C36 C37 C38 0.0(15) . . . . ? C35 C36 C37 C38 -179.78(17) . . . . ? C36 C37 C38 C39 173.79(17) . . . . ? C41 C37 C38 C39 -4.0(3) . . . . ? C36 C37 C38 C42 -8.7(3) . . . . ? C41 C37 C38 C42 173.52(16) . . . . ? C37 C38 C39 C48 178.25(17) . . . . ? C42 C38 C39 C48 0.7(3) . . . . ? C37 C38 C39 C40 1.4(3) . . . . ? C42 C38 C39 C40 -176.13(17) . . . . ? C38 C39 C40 N5 2.6(3) . . . . ? C48 C39 C40 N5 -174.42(17) . . . . ? C38 C39 C40 O1 -177.93(16) . . . . ? C48 C39 C40 O1 5.1(2) . . . . ? C36 C37 C41 N4 4.2(3) . . . . ? C38 C37 C41 N4 -177.81(16) . . . . ? C36 C37 C41 N5 -174.76(16) . . . . ? C38 C37 C41 N5 3.2(3) . . . . ? C39 C38 C42 C43 121.2(2) . . . . ? C37 C38 C42 C43 -56.2(2) . . . . ? C39 C38 C42 C47 -56.6(3) . . . . ? C37 C38 C42 C47 125.99(19) . . . . ? C47 C42 C43 H43 175.4(16) . . . . ? C38 C42 C43 H43 -2.4(16) . . . . ? C47 C42 C43 C44 -1.0(3) . . . . ? C38 C42 C43 C44 -178.86(19) . . . . ? H43 C43 C44 H44 4(2) . . . . ? C42 C43 C44 H44 -179.5(15) . . . . ? H43 C43 C44 C45 -176.0(15) . . . . ? C42 C43 C44 C45 0.7(3) . . . . ? H44 C44 C45 H45 1(2) . . . . ? C43 C44 C45 H45 -179.3(17) . . . . ? H44 C44 C45 C46 -179.8(16) . . . . ? C43 C44 C45 C46 0.1(3) . . . . ? H45 C45 C46 H46 -4(2) . . . . ? C44 C45 C46 H46 176.9(16) . . . . ? H45 C45 C46 C47 178.8(16) . . . . ? C44 C45 C46 C47 -0.6(3) . . . . ? H46 C46 C47 H47 1(2) . . . . ? C45 C46 C47 H47 178.1(15) . . . . ? H46 C46 C47 C42 -177.1(16) . . . . ? C45 C46 C47 C42 0.2(3) . . . . ? C43 C42 C47 H47 -177.4(14) . . . . ? C38 C42 C47 H47 0.4(15) . . . . ? C43 C42 C47 C46 0.5(3) . . . . ? C38 C42 C47 C46 178.35(18) . . . . ? C38 C39 C48 N6 -101(12) . . . . ? C40 C39 C48 N6 76(12) . . . . ? H49B C49 C50 H50A -63(2) . . . . ? H49A C49 C50 H50A 63(2) . . . . ? O1 C49 C50 H50A -178.1(18) . . . . ? H49B C49 C50 H50C -180(2) . . . . ? H49A C49 C50 H50C -54(2) . . . . ? O1 C49 C50 H50C 64.8(19) . . . . ? H49B C49 C50 H50B 55(2) . . . . ? H49A C49 C50 H50B -179(2) . . . . ? O1 C49 C50 H50B -60.1(16) . . . . ? O2 C1 N2 C14 179.47(16) . . . . ? C2 C1 N2 C14 -2.1(3) . . . . ? N3 C14 N2 C1 177.99(16) . . . . ? C10 C14 N2 C1 -0.6(3) . . . . ? C12 C13 N3 C14 -2.6(3) . . . . ? C18 C13 N3 C14 172.73(15) . . . . ? N2 C14 N3 C13 178.71(16) . . . . ? C10 C14 N3 C13 -2.7(3) . . . . ? C35 C34 N4 C41 -1.4(3) . . . . ? C27 C34 N4 C41 -178.89(15) . . . . ? N5 C41 N4 C34 176.50(15) . . . . ? C37 C41 N4 C34 -2.6(3) . . . . ? O1 C40 N5 C41 177.02(16) . . . . ? C39 C40 N5 C41 -3.5(3) . . . . ? N4 C41 N5 C40 -178.48(16) . . . . ? C37 C41 N5 C40 0.6(3) . . . . ? N5 C40 O1 C49 -0.4(3) . . . . ? C39 C40 O1 C49 -179.93(17) . . . . ? H49B C49 O1 C40 69.7(16) . . . . ? H49A C49 O1 C40 -49.7(13) . . . . ? C50 C49 O1 C40 -171.01(18) . . . . ? N2 C1 O2 C16 4.8(3) . . . . ? C2 C1 O2 C16 -173.8(2) . . . . ? C17A C16 O2 C1 -99.0(3) . . . . ? C17B C16 O2 C1 -163.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 28.38 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 0.900 _refine_diff_density_min -0.406 _refine_diff_density_rms 0.096