data_mha90_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H26 N4 O2 S' _chemical_formula_weight 338.47 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' 'S' 'S' 0.1246 0.1234 '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 12.4996(2) _cell_length_b 13.4853(2) _cell_length_c 17.1744(2) _cell_angle_alpha 99.9750(10) _cell_angle_beta 93.2200(10) _cell_angle_gamma 106.8330(10) _cell_volume 2711.59(7) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1092 _exptl_absorpt_coefficient_mu 0.194 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9170 _exptl_absorpt_correction_T_max 0.9711 _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 58926 _diffrn_reflns_av_R_equivalents 0.0664 _diffrn_reflns_av_sigmaI/netI 0.0877 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 30.09 _reflns_number_total 15795 _reflns_number_gt 9130 _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^)+(0.0422P)^2^+1.2037P] 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 15795 _refine_ls_number_parameters 676 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1335 _refine_ls_R_factor_gt 0.0694 _refine_ls_wR_factor_ref 0.1423 _refine_ls_wR_factor_gt 0.1174 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 S1A S 0.92613(5) 0.62546(5) -0.10035(3) 0.02118(13) Uani 1 1 d . . . O1A O 0.52713(13) 0.66243(13) 0.10113(9) 0.0207(4) Uani 1 1 d . . . N1A N 0.63298(14) 0.62701(13) -0.02795(10) 0.0156(4) Uani 1 1 d . . . N2A N 0.72024(15) 0.62272(15) -0.07315(11) 0.0177(4) Uani 1 1 d . . . N3A N 0.83480(16) 0.62176(14) 0.03600(11) 0.0173(4) Uani 1 1 d . . . C1A C 0.43545(17) 0.65147(15) 0.04994(12) 0.0143(4) Uani 1 1 d . . . C2A C 0.33800(18) 0.66646(15) 0.08190(12) 0.0147(4) Uani 1 1 d . . . C3A C 0.24598(18) 0.65318(16) 0.02741(12) 0.0174(5) Uani 1 1 d . . . H3AA H 0.1788 0.6612 0.0471 0.021 Uiso 1 1 calc R . . C4A C 0.24742(18) 0.62855(16) -0.05489(13) 0.0181(5) Uani 1 1 d . . . H4AA H 0.1826 0.6207 -0.0899 0.022 Uiso 1 1 calc R . . C5A C 0.34340(18) 0.61576(16) -0.08485(12) 0.0163(4) Uani 1 1 d . . . H5AA H 0.3451 0.5993 -0.1407 0.020 Uiso 1 1 calc R . . C6A C 0.43897(17) 0.62710(15) -0.03274(12) 0.0144(4) Uani 1 1 d . . . C7A C 0.53886(18) 0.61517(15) -0.06853(12) 0.0154(4) Uani 1 1 d . . . H7AA H 0.5341 0.5977 -0.1249 0.018 Uiso 1 1 calc R . . C8A C 0.82188(18) 0.62354(15) -0.04063(12) 0.0159(4) Uani 1 1 d . . . C9A C 0.94113(19) 0.62521(19) 0.07704(13) 0.0229(5) Uani 1 1 d . . . H9AA H 0.9334 0.6262 0.1336 0.034 Uiso 1 1 calc R . . H9AB H 0.9997 0.6891 0.0712 0.034 Uiso 1 1 calc R . . H9AC H 0.9620 0.5626 0.0540 0.034 Uiso 1 1 calc R . . C10A C 0.33465(18) 0.69557(16) 0.17214(12) 0.0167(4) Uani 1 1 d . . . C11A C 0.22094(19) 0.71215(19) 0.19060(13) 0.0248(5) Uani 1 1 d . . . H11A H 0.1601 0.6463 0.1702 0.037 Uiso 1 1 calc R . . H11B H 0.2091 0.7683 0.1650 0.037 Uiso 1 1 calc R . . H11C H 0.2214 0.7323 0.2483 0.037 Uiso 1 1 calc R . . C12A C 0.34903(19) 0.60705(17) 0.21353(13) 0.0216(5) Uani 1 1 d . . . H12A H 0.4180 0.5909 0.1997 0.032 Uiso 1 1 calc R . . H12B H 0.2842 0.5437 0.1959 0.032 Uiso 1 1 calc R . . H12C H 0.3540 0.6303 0.2713 0.032 Uiso 1 1 calc R . . C13A C 0.42665(19) 0.79962(17) 0.20846(13) 0.0215(5) Uani 1 1 d . . . H13A H 0.5008 0.7901 0.2026 0.032 Uiso 1 1 calc R . . H13B H 0.4192 0.8197 0.2651 0.032 Uiso 1 1 calc R . . H13C H 0.4186 0.8553 0.1809 0.032 Uiso 1 1 calc R . . S1B S 1.34065(5) 0.32759(5) 0.25318(3) 0.02137(13) Uani 1 1 d . . . O1B O 0.92920(13) 0.32846(12) 0.44746(9) 0.0199(3) Uani 1 1 d . . . N1B N 1.03885(15) 0.30038(13) 0.31864(10) 0.0155(4) Uani 1 1 d . . . N2B N 1.12849(15) 0.30198(14) 0.27461(11) 0.0174(4) Uani 1 1 d . . . N3B N 1.24172(16) 0.30460(14) 0.38512(11) 0.0185(4) Uani 1 1 d . . . C1B C 0.83741(17) 0.31519(16) 0.39528(12) 0.0151(4) Uani 1 1 d . . . C2B C 0.73807(17) 0.32635(15) 0.42658(12) 0.0150(4) Uani 1 1 d . . . C3B C 0.64601(18) 0.31090(16) 0.37131(12) 0.0183(5) Uani 1 1 d . . . H3BA H 0.5782 0.3179 0.3904 0.022 Uiso 1 1 calc R . . C4B C 0.64832(18) 0.28570(17) 0.28943(13) 0.0194(5) Uani 1 1 d . . . H4BA H 0.5829 0.2746 0.2540 0.023 Uiso 1 1 calc R . . C5B C 0.74648(18) 0.27710(16) 0.26036(12) 0.0175(5) Uani 1 1 d . . . H5BA H 0.7489 0.2606 0.2046 0.021 Uiso 1 1 calc R . . C6B C 0.84253(17) 0.29252(15) 0.31253(12) 0.0144(4) Uani 1 1 d . . . C7B C 0.94529(17) 0.28849(15) 0.27775(12) 0.0149(4) Uani 1 1 d . . . H7BA H 0.9428 0.2763 0.2214 0.018 Uiso 1 1 calc R . . C8B C 1.23182(17) 0.31100(15) 0.30922(12) 0.0151(4) Uani 1 1 d . . . C9B C 1.34879(19) 0.31781(18) 0.42986(13) 0.0229(5) Uani 1 1 d . . . H9BA H 1.3409 0.3291 0.4869 0.034 Uiso 1 1 calc R . . H9BB H 1.4059 0.3790 0.4184 0.034 Uiso 1 1 calc R . . H9BC H 1.3717 0.2542 0.4144 0.034 Uiso 1 1 calc R . . C10B C 0.73247(18) 0.35323(17) 0.51691(12) 0.0174(5) Uani 1 1 d . . . C11B C 0.6167(2) 0.3634(2) 0.53488(14) 0.0288(6) Uani 1 1 d . . . H11D H 0.5588 0.2956 0.5145 0.043 Uiso 1 1 calc R . . H11E H 0.6010 0.4179 0.5091 0.043 Uiso 1 1 calc R . . H11F H 0.6165 0.3833 0.5925 0.043 Uiso 1 1 calc R . . C12B C 0.7519(2) 0.26559(17) 0.55708(13) 0.0228(5) Uani 1 1 d . . . H12D H 0.8256 0.2574 0.5470 0.034 Uiso 1 1 calc R . . H12E H 0.6930 0.1989 0.5353 0.034 Uiso 1 1 calc R . . H12F H 0.7496 0.2846 0.6145 0.034 Uiso 1 1 calc R . . C13B C 0.8201(2) 0.45950(17) 0.55462(13) 0.0228(5) Uani 1 1 d . . . H13D H 0.8954 0.4565 0.5437 0.034 Uiso 1 1 calc R . . H13E H 0.8172 0.4737 0.6123 0.034 Uiso 1 1 calc R . . H13F H 0.8037 0.5161 0.5319 0.034 Uiso 1 1 calc R . . S1C S 0.36980(5) 0.03404(5) 0.42622(3) 0.02268(14) Uani 1 1 d . . . O1C O 0.77202(13) 0.00244(12) 0.22879(9) 0.0207(4) Uani 1 1 d . . . N1C N 0.66568(15) 0.03883(13) 0.35730(10) 0.0165(4) Uani 1 1 d . . . N2C N 0.57710(15) 0.03944(14) 0.40162(11) 0.0178(4) Uani 1 1 d . . . N3C N 0.46805(16) 0.05129(14) 0.29348(11) 0.0173(4) Uani 1 1 d . . . C1C C 0.86570(17) 0.02029(16) 0.28019(12) 0.0147(4) Uani 1 1 d . . . C2C C 0.96600(18) 0.01322(16) 0.24915(12) 0.0155(4) Uani 1 1 d . . . C3C C 1.06013(18) 0.03414(16) 0.30379(12) 0.0181(5) Uani 1 1 d . . . H3CA H 1.1289 0.0307 0.2844 0.022 Uiso 1 1 calc R . . C4C C 1.05782(18) 0.06000(17) 0.38590(13) 0.0200(5) Uani 1 1 d . . . H4CA H 1.1241 0.0743 0.4213 0.024 Uiso 1 1 calc R . . C5C C 0.95897(18) 0.06462(16) 0.41505(13) 0.0182(5) Uani 1 1 d . . . H5CA H 0.9567 0.0812 0.4709 0.022 Uiso 1 1 calc R . . C6C C 0.86161(17) 0.04507(15) 0.36326(12) 0.0150(4) Uani 1 1 d . . . C7C C 0.75950(17) 0.04958(15) 0.39796(12) 0.0157(4) Uani 1 1 d . . . H7CA H 0.7620 0.0612 0.4543 0.019 Uiso 1 1 calc R . . C8C C 0.47692(18) 0.04190(15) 0.36873(12) 0.0158(4) Uani 1 1 d . . . C9C C 0.36405(19) 0.04957(19) 0.25080(13) 0.0243(5) Uani 1 1 d . . . H9CA H 0.3744 0.0502 0.1947 0.037 Uiso 1 1 calc R . . H9CB H 0.3429 0.1119 0.2741 0.037 Uiso 1 1 calc R . . H9CC H 0.3045 -0.0146 0.2547 0.037 Uiso 1 1 calc R . . C10C C 0.97084(18) -0.01531(17) 0.15872(12) 0.0177(5) Uani 1 1 d . . . C11C C 1.08790(19) -0.0222(2) 0.14061(14) 0.0280(6) Uani 1 1 d . . . H11G H 1.1444 0.0463 0.1614 0.042 Uiso 1 1 calc R . . H11H H 1.0885 -0.0411 0.0829 0.042 Uiso 1 1 calc R . . H11I H 1.1053 -0.0764 0.1659 0.042 Uiso 1 1 calc R . . C12C C 0.88535(19) -0.12309(17) 0.12282(13) 0.0221(5) Uani 1 1 d . . . H12G H 0.8090 -0.1190 0.1281 0.033 Uiso 1 1 calc R . . H12H H 0.8983 -0.1766 0.1510 0.033 Uiso 1 1 calc R . . H12I H 0.8941 -0.1426 0.0664 0.033 Uiso 1 1 calc R . . C13C C 0.9470(2) 0.06977(17) 0.11732(13) 0.0237(5) Uani 1 1 d . . . H13G H 0.8737 0.0775 0.1290 0.036 Uiso 1 1 calc R . . H13H H 0.9464 0.0487 0.0597 0.036 Uiso 1 1 calc R . . H13I H 1.0058 0.1373 0.1369 0.036 Uiso 1 1 calc R . . O2A O 0.72794(13) 0.62747(13) 0.18116(9) 0.0266(4) Uani 1 1 d . . . N4A N 0.66168(15) 0.67565(14) 0.29851(10) 0.0196(4) Uani 1 1 d . . . C14A C 0.70754(18) 0.69383(18) 0.23192(13) 0.0209(5) Uani 1 1 d . . . H14A H 0.7260 0.7641 0.2230 0.025 Uiso 1 1 calc R . . C15A C 0.6441(2) 0.76056(18) 0.35580(13) 0.0279(6) Uani 1 1 d . . . H15A H 0.6649 0.8260 0.3350 0.042 Uiso 1 1 calc R . . H15B H 0.6908 0.7706 0.4060 0.042 Uiso 1 1 calc R . . H15C H 0.5647 0.7424 0.3650 0.042 Uiso 1 1 calc R . . C16A C 0.6278(2) 0.56980(17) 0.31628(14) 0.0275(6) Uani 1 1 d . . . H16A H 0.6580 0.5233 0.2795 0.041 Uiso 1 1 calc R . . H16B H 0.5455 0.5421 0.3103 0.041 Uiso 1 1 calc R . . H16C H 0.6572 0.5728 0.3710 0.041 Uiso 1 1 calc R . . O2B O 0.13044(14) 0.29208(14) 0.52957(9) 0.0308(4) Uani 1 1 d . . . N4B N 0.05919(16) 0.33613(15) 0.64532(11) 0.0252(4) Uani 1 1 d . . . C14B C 0.1066(2) 0.3560(2) 0.57977(14) 0.0295(6) Uani 1 1 d . . . H14B H 0.1235 0.4264 0.5713 0.035 Uiso 1 1 calc R . . C15B C 0.0398(3) 0.4219(2) 0.70179(15) 0.0385(7) Uani 1 1 d . . . H15D H 0.0566 0.4859 0.6792 0.058 Uiso 1 1 calc R . . H15E H 0.0888 0.4355 0.7515 0.058 Uiso 1 1 calc R . . H15F H -0.0390 0.4016 0.7125 0.058 Uiso 1 1 calc R . . C16B C 0.0242(2) 0.23175(18) 0.66387(15) 0.0313(6) Uani 1 1 d . . . H16D H 0.0530 0.1841 0.6271 0.047 Uiso 1 1 calc R . . H16E H -0.0581 0.2052 0.6584 0.047 Uiso 1 1 calc R . . H16F H 0.0541 0.2352 0.7186 0.047 Uiso 1 1 calc R . . O2C O 0.57589(14) 0.04742(13) 0.14717(9) 0.0291(4) Uani 1 1 d . . . N4C N 0.63876(16) -0.00948(14) 0.03036(10) 0.0206(4) Uani 1 1 d . . . C14C C 0.59543(18) -0.02160(19) 0.09872(13) 0.0228(5) Uani 1 1 d . . . H14C H 0.5781 -0.0902 0.1110 0.027 Uiso 1 1 calc R . . C15C C 0.6546(2) -0.09859(18) -0.02365(14) 0.0303(6) Uani 1 1 d . . . H15G H 0.6376 -0.1605 0.0015 0.046 Uiso 1 1 calc R . . H15H H 0.7327 -0.0809 -0.0359 0.046 Uiso 1 1 calc R . . H15I H 0.6041 -0.1144 -0.0729 0.046 Uiso 1 1 calc R . . C16C C 0.6715(2) 0.09274(18) 0.00724(14) 0.0276(5) Uani 1 1 d . . . H16G H 0.6431 0.1422 0.0426 0.041 Uiso 1 1 calc R . . H16H H 0.6398 0.0852 -0.0478 0.041 Uiso 1 1 calc R . . H16I H 0.7537 0.1199 0.0113 0.041 Uiso 1 1 calc R . . H1OA H 0.580(2) 0.649(2) 0.0771(16) 0.045(9) Uiso 1 1 d . . . H1OB H 0.980(2) 0.320(2) 0.4202(16) 0.041(9) Uiso 1 1 d . . . H1OC H 0.718(3) 0.013(2) 0.2531(18) 0.060(10) Uiso 1 1 d . . . H2NA H 0.710(2) 0.6259(19) -0.1214(15) 0.035(8) Uiso 1 1 d . . . H3NA H 0.783(2) 0.6202(19) 0.0634(14) 0.027(7) Uiso 1 1 d . . . H2NB H 1.1233(19) 0.3140(17) 0.2284(14) 0.019(6) Uiso 1 1 d . . . H3NB H 1.183(2) 0.2954(17) 0.4109(13) 0.019(6) Uiso 1 1 d . . . H2NC H 0.584(2) 0.0285(19) 0.4512(15) 0.034(7) Uiso 1 1 d . . . H3NC H 0.524(2) 0.0534(18) 0.2679(14) 0.027(7) 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 S1A 0.0165(3) 0.0326(3) 0.0198(3) 0.0105(2) 0.0084(2) 0.0115(2) O1A 0.0151(8) 0.0365(9) 0.0145(8) 0.0037(7) 0.0021(7) 0.0145(7) N1A 0.0143(9) 0.0194(9) 0.0150(9) 0.0038(7) 0.0052(7) 0.0075(7) N2A 0.0158(9) 0.0302(10) 0.0116(9) 0.0073(8) 0.0050(8) 0.0114(8) N3A 0.0142(9) 0.0246(10) 0.0161(10) 0.0052(8) 0.0043(8) 0.0095(8) C1A 0.0135(10) 0.0160(10) 0.0150(10) 0.0045(8) 0.0004(8) 0.0064(8) C2A 0.0176(11) 0.0153(10) 0.0139(10) 0.0042(8) 0.0053(9) 0.0074(8) C3A 0.0159(11) 0.0204(11) 0.0189(11) 0.0064(9) 0.0061(9) 0.0082(9) C4A 0.0163(11) 0.0207(11) 0.0178(11) 0.0051(9) 0.0003(9) 0.0061(9) C5A 0.0170(11) 0.0194(11) 0.0132(10) 0.0048(8) 0.0028(9) 0.0055(9) C6A 0.0158(10) 0.0148(10) 0.0146(10) 0.0039(8) 0.0045(8) 0.0067(8) C7A 0.0191(11) 0.0168(10) 0.0116(10) 0.0020(8) 0.0038(9) 0.0078(9) C8A 0.0162(11) 0.0138(10) 0.0186(11) 0.0027(8) 0.0048(9) 0.0055(8) C9A 0.0188(12) 0.0361(13) 0.0171(11) 0.0042(10) 0.0010(9) 0.0144(10) C10A 0.0178(11) 0.0220(11) 0.0128(10) 0.0042(9) 0.0051(9) 0.0088(9) C11A 0.0209(12) 0.0369(14) 0.0198(12) 0.0055(10) 0.0076(10) 0.0126(11) C12A 0.0269(13) 0.0250(12) 0.0156(11) 0.0069(9) 0.0043(10) 0.0098(10) C13A 0.0274(13) 0.0222(11) 0.0157(11) 0.0025(9) 0.0067(10) 0.0088(10) S1B 0.0161(3) 0.0332(3) 0.0211(3) 0.0127(2) 0.0084(2) 0.0118(2) O1B 0.0134(8) 0.0326(9) 0.0142(8) 0.0024(7) 0.0019(6) 0.0089(7) N1B 0.0150(9) 0.0179(9) 0.0137(9) 0.0023(7) 0.0061(7) 0.0049(7) N2B 0.0147(9) 0.0271(10) 0.0124(9) 0.0071(8) 0.0055(8) 0.0070(8) N3B 0.0166(10) 0.0264(10) 0.0154(10) 0.0067(8) 0.0049(8) 0.0090(8) C1B 0.0150(10) 0.0161(10) 0.0145(10) 0.0036(8) 0.0027(8) 0.0046(8) C2B 0.0165(11) 0.0151(10) 0.0146(11) 0.0033(8) 0.0041(9) 0.0058(8) C3B 0.0160(11) 0.0222(11) 0.0179(11) 0.0050(9) 0.0059(9) 0.0066(9) C4B 0.0159(11) 0.0254(12) 0.0173(11) 0.0047(9) 0.0006(9) 0.0070(9) C5B 0.0186(11) 0.0218(11) 0.0120(10) 0.0038(9) 0.0033(9) 0.0057(9) C6B 0.0134(10) 0.0141(10) 0.0160(11) 0.0033(8) 0.0035(8) 0.0043(8) C7B 0.0171(11) 0.0166(10) 0.0124(10) 0.0033(8) 0.0049(9) 0.0062(9) C8B 0.0154(11) 0.0145(10) 0.0170(11) 0.0035(8) 0.0033(9) 0.0067(8) C9B 0.0221(12) 0.0329(13) 0.0174(11) 0.0058(10) 0.0015(9) 0.0134(10) C10B 0.0169(11) 0.0235(11) 0.0137(10) 0.0046(9) 0.0059(9) 0.0079(9) C11B 0.0252(13) 0.0474(15) 0.0186(12) 0.0075(11) 0.0096(10) 0.0169(12) C12B 0.0295(13) 0.0225(11) 0.0167(11) 0.0063(9) 0.0058(10) 0.0064(10) C13B 0.0304(13) 0.0205(11) 0.0157(11) 0.0008(9) 0.0051(10) 0.0059(10) S1C 0.0190(3) 0.0343(3) 0.0230(3) 0.0138(3) 0.0111(2) 0.0145(2) O1C 0.0138(8) 0.0336(9) 0.0151(8) 0.0009(7) 0.0013(7) 0.0102(7) N1C 0.0150(9) 0.0186(9) 0.0171(9) 0.0041(7) 0.0071(7) 0.0057(7) N2C 0.0150(9) 0.0279(10) 0.0131(9) 0.0056(8) 0.0080(8) 0.0085(8) N3C 0.0141(9) 0.0237(10) 0.0166(10) 0.0060(8) 0.0047(8) 0.0077(8) C1C 0.0143(10) 0.0170(10) 0.0139(10) 0.0035(8) 0.0020(8) 0.0060(8) C2C 0.0157(11) 0.0174(10) 0.0150(11) 0.0050(8) 0.0043(9) 0.0062(9) C3C 0.0144(11) 0.0224(11) 0.0192(11) 0.0044(9) 0.0058(9) 0.0075(9) C4C 0.0153(11) 0.0254(12) 0.0198(11) 0.0050(9) 0.0004(9) 0.0069(9) C5C 0.0191(11) 0.0208(11) 0.0148(11) 0.0029(9) 0.0028(9) 0.0065(9) C6C 0.0151(10) 0.0157(10) 0.0147(10) 0.0033(8) 0.0045(9) 0.0046(8) C7C 0.0159(11) 0.0181(10) 0.0127(10) 0.0027(8) 0.0033(9) 0.0044(9) C8C 0.0173(11) 0.0131(10) 0.0176(11) 0.0024(8) 0.0048(9) 0.0051(8) C9C 0.0249(13) 0.0317(13) 0.0205(12) 0.0075(10) 0.0032(10) 0.0135(10) C10C 0.0151(11) 0.0258(11) 0.0151(11) 0.0062(9) 0.0058(9) 0.0085(9) C11C 0.0205(12) 0.0467(15) 0.0198(12) 0.0051(11) 0.0087(10) 0.0146(11) C12C 0.0265(13) 0.0245(12) 0.0154(11) 0.0015(9) 0.0060(10) 0.0086(10) C13C 0.0307(13) 0.0233(12) 0.0169(11) 0.0047(9) 0.0059(10) 0.0070(10) O2A 0.0275(9) 0.0369(10) 0.0189(8) 0.0039(7) 0.0058(7) 0.0154(8) N4A 0.0214(10) 0.0215(9) 0.0146(9) 0.0035(8) 0.0031(8) 0.0044(8) C14A 0.0201(12) 0.0252(12) 0.0174(11) 0.0062(9) 0.0033(9) 0.0057(9) C15A 0.0355(15) 0.0271(13) 0.0200(12) 0.0016(10) 0.0078(11) 0.0085(11) C16A 0.0335(14) 0.0229(12) 0.0234(12) 0.0058(10) 0.0042(11) 0.0034(10) O2B 0.0315(10) 0.0433(10) 0.0203(9) 0.0013(8) 0.0044(8) 0.0180(8) N4B 0.0242(11) 0.0337(11) 0.0166(10) 0.0089(9) 0.0045(8) 0.0042(9) C14B 0.0270(14) 0.0379(14) 0.0220(13) 0.0090(11) 0.0033(11) 0.0054(11) C15B 0.0565(19) 0.0323(14) 0.0277(14) 0.0059(12) 0.0117(13) 0.0135(13) C16B 0.0326(15) 0.0280(13) 0.0336(14) 0.0095(11) 0.0002(12) 0.0085(11) O2C 0.0290(10) 0.0391(10) 0.0215(9) 0.0031(8) 0.0060(7) 0.0151(8) N4C 0.0230(10) 0.0217(10) 0.0163(9) 0.0045(8) 0.0043(8) 0.0049(8) C14C 0.0175(12) 0.0310(13) 0.0201(12) 0.0087(10) 0.0032(10) 0.0054(10) C15C 0.0393(16) 0.0276(13) 0.0249(13) 0.0056(11) 0.0098(11) 0.0100(11) C16C 0.0288(14) 0.0275(13) 0.0282(13) 0.0132(10) 0.0049(11) 0.0067(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 S1A C8A 1.700(2) . ? O1A C1A 1.361(2) . ? O1A H1OA 0.84(3) . ? N1A C7A 1.287(3) . ? N1A N2A 1.383(2) . ? N2A C8A 1.355(3) . ? N2A H2NA 0.84(3) . ? N3A C8A 1.322(3) . ? N3A C9A 1.454(3) . ? N3A H3NA 0.81(2) . ? C1A C6A 1.407(3) . ? C1A C2A 1.416(3) . ? C2A C3A 1.390(3) . ? C2A C10A 1.538(3) . ? C3A C4A 1.397(3) . ? C3A H3AA 0.9500 . ? C4A C5A 1.376(3) . ? C4A H4AA 0.9500 . ? C5A C6A 1.406(3) . ? C5A H5AA 0.9500 . ? C6A C7A 1.460(3) . ? C7A H7AA 0.9500 . ? C9A H9AA 0.9800 . ? C9A H9AB 0.9800 . ? C9A H9AC 0.9800 . ? C10A C13A 1.537(3) . ? C10A C12A 1.538(3) . ? C10A C11A 1.543(3) . ? C11A H11A 0.9800 . ? C11A H11B 0.9800 . ? C11A H11C 0.9800 . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C13A H13A 0.9800 . ? C13A H13B 0.9800 . ? C13A H13C 0.9800 . ? S1B C8B 1.695(2) . ? O1B C1B 1.364(2) . ? O1B H1OB 0.83(3) . ? N1B C7B 1.283(3) . ? N1B N2B 1.384(2) . ? N2B C8B 1.354(3) . ? N2B H2NB 0.84(2) . ? N3B C8B 1.323(3) . ? N3B C9B 1.453(3) . ? N3B H3NB 0.86(2) . ? C1B C6B 1.410(3) . ? C1B C2B 1.417(3) . ? C2B C3B 1.392(3) . ? C2B C10B 1.541(3) . ? C3B C4B 1.392(3) . ? C3B H3BA 0.9500 . ? C4B C5B 1.378(3) . ? C4B H4BA 0.9500 . ? C5B C6B 1.399(3) . ? C5B H5BA 0.9500 . ? C6B C7B 1.458(3) . ? C7B H7BA 0.9500 . ? C9B H9BA 0.9800 . ? C9B H9BB 0.9800 . ? C9B H9BC 0.9800 . ? C10B C11B 1.536(3) . ? C10B C12B 1.537(3) . ? C10B C13B 1.537(3) . ? C11B H11D 0.9800 . ? C11B H11E 0.9800 . ? C11B H11F 0.9800 . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 0.9800 . ? C13B H13D 0.9800 . ? C13B H13E 0.9800 . ? C13B H13F 0.9800 . ? S1C C8C 1.698(2) . ? O1C C1C 1.362(2) . ? O1C H1OC 0.84(3) . ? N1C C7C 1.288(3) . ? N1C N2C 1.380(2) . ? N2C C8C 1.356(3) . ? N2C H2NC 0.89(2) . ? N3C C8C 1.322(3) . ? N3C C9C 1.448(3) . ? N3C H3NC 0.84(2) . ? C1C C2C 1.411(3) . ? C1C C6C 1.415(3) . ? C2C C3C 1.392(3) . ? C2C C10C 1.543(3) . ? C3C C4C 1.397(3) . ? C3C H3CA 0.9500 . ? C4C C5C 1.373(3) . ? C4C H4CA 0.9500 . ? C5C C6C 1.397(3) . ? C5C H5CA 0.9500 . ? C6C C7C 1.451(3) . ? C7C H7CA 0.9500 . ? C9C H9CA 0.9800 . ? C9C H9CB 0.9800 . ? C9C H9CC 0.9800 . ? C10C C12C 1.533(3) . ? C10C C11C 1.538(3) . ? C10C C13C 1.539(3) . ? C11C H11G 0.9800 . ? C11C H11H 0.9800 . ? C11C H11I 0.9800 . ? C12C H12G 0.9800 . ? C12C H12H 0.9800 . ? C12C H12I 0.9800 . ? C13C H13G 0.9800 . ? C13C H13H 0.9800 . ? C13C H13I 0.9800 . ? O2A C14A 1.230(2) . ? N4A C14A 1.336(3) . ? N4A C15A 1.452(3) . ? N4A C16A 1.458(3) . ? C14A H14A 0.9500 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? O2B C14B 1.223(3) . ? N4B C14B 1.334(3) . ? N4B C16B 1.445(3) . ? N4B C15B 1.462(3) . ? C14B H14B 0.9500 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? O2C C14C 1.227(3) . ? N4C C14C 1.336(3) . ? N4C C16C 1.451(3) . ? N4C C15C 1.455(3) . ? C14C H14C 0.9500 . ? C15C H15G 0.9800 . ? C15C H15H 0.9800 . ? C15C H15I 0.9800 . ? C16C H16G 0.9800 . ? C16C H16H 0.9800 . ? C16C H16I 0.9800 . ? 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 C1A O1A H1OA 112.0(19) . . ? C7A N1A N2A 114.55(17) . . ? C8A N2A N1A 122.17(18) . . ? C8A N2A H2NA 120.4(18) . . ? N1A N2A H2NA 117.1(18) . . ? C8A N3A C9A 122.61(19) . . ? C8A N3A H3NA 121.4(18) . . ? C9A N3A H3NA 115.9(18) . . ? O1A C1A C6A 120.22(19) . . ? O1A C1A C2A 118.46(19) . . ? C6A C1A C2A 121.31(19) . . ? C3A C2A C1A 116.44(19) . . ? C3A C2A C10A 122.05(18) . . ? C1A C2A C10A 121.50(19) . . ? C2A C3A C4A 123.2(2) . . ? C2A C3A H3AA 118.4 . . ? C4A C3A H3AA 118.4 . . ? C5A C4A C3A 119.5(2) . . ? C5A C4A H4AA 120.2 . . ? C3A C4A H4AA 120.2 . . ? C4A C5A C6A 120.0(2) . . ? C4A C5A H5AA 120.0 . . ? C6A C5A H5AA 120.0 . . ? C5A C6A C1A 119.52(19) . . ? C5A C6A C7A 117.15(19) . . ? C1A C6A C7A 123.31(19) . . ? N1A C7A C6A 123.62(19) . . ? N1A C7A H7AA 118.2 . . ? C6A C7A H7AA 118.2 . . ? N3A C8A N2A 118.28(19) . . ? N3A C8A S1A 123.16(17) . . ? N2A C8A S1A 118.55(16) . . ? N3A C9A H9AA 109.5 . . ? N3A C9A H9AB 109.5 . . ? H9AA C9A H9AB 109.5 . . ? N3A C9A H9AC 109.5 . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.5 . . ? C13A C10A C2A 110.77(17) . . ? C13A C10A C12A 109.68(18) . . ? C2A C10A C12A 111.03(17) . . ? C13A C10A C11A 106.97(18) . . ? C2A C10A C11A 110.89(18) . . ? C12A C10A C11A 107.36(17) . . ? C10A C11A H11A 109.5 . . ? C10A C11A H11B 109.5 . . ? H11A C11A H11B 109.5 . . ? C10A C11A H11C 109.5 . . ? H11A C11A H11C 109.5 . . ? H11B C11A H11C 109.5 . . ? C10A C12A H12A 109.5 . . ? C10A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C10A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? C10A C13A H13A 109.5 . . ? C10A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C10A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C1B O1B H1OB 106.4(19) . . ? C7B N1B N2B 114.89(17) . . ? C8B N2B N1B 121.68(18) . . ? C8B N2B H2NB 118.0(16) . . ? N1B N2B H2NB 118.2(16) . . ? C8B N3B C9B 123.00(19) . . ? C8B N3B H3NB 119.9(15) . . ? C9B N3B H3NB 117.0(15) . . ? O1B C1B C6B 120.51(19) . . ? O1B C1B C2B 118.20(19) . . ? C6B C1B C2B 121.28(19) . . ? C3B C2B C1B 116.33(19) . . ? C3B C2B C10B 122.06(19) . . ? C1B C2B C10B 121.62(19) . . ? C4B C3B C2B 123.3(2) . . ? C4B C3B H3BA 118.3 . . ? C2B C3B H3BA 118.3 . . ? C5B C4B C3B 119.3(2) . . ? C5B C4B H4BA 120.4 . . ? C3B C4B H4BA 120.4 . . ? C4B C5B C6B 120.4(2) . . ? C4B C5B H5BA 119.8 . . ? C6B C5B H5BA 119.8 . . ? C5B C6B C1B 119.33(19) . . ? C5B C6B C7B 117.53(19) . . ? C1B C6B C7B 123.09(19) . . ? N1B C7B C6B 123.94(19) . . ? N1B C7B H7BA 118.0 . . ? C6B C7B H7BA 118.0 . . ? N3B C8B N2B 117.78(19) . . ? N3B C8B S1B 123.51(17) . . ? N2B C8B S1B 118.70(15) . . ? N3B C9B H9BA 109.5 . . ? N3B C9B H9BB 109.5 . . ? H9BA C9B H9BB 109.5 . . ? N3B C9B H9BC 109.5 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? C11B C10B C12B 107.44(18) . . ? C11B C10B C13B 107.01(18) . . ? C12B C10B C13B 109.70(18) . . ? C11B C10B C2B 111.19(18) . . ? C12B C10B C2B 110.54(17) . . ? C13B C10B C2B 110.84(17) . . ? C10B C11B H11D 109.5 . . ? C10B C11B H11E 109.5 . . ? H11D C11B H11E 109.5 . . ? C10B C11B H11F 109.5 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? C10B C12B H12D 109.5 . . ? C10B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C10B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? C10B C13B H13D 109.5 . . ? C10B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C10B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C1C O1C H1OC 111(2) . . ? C7C N1C N2C 114.92(18) . . ? C8C N2C N1C 121.77(18) . . ? C8C N2C H2NC 119.7(16) . . ? N1C N2C H2NC 117.9(16) . . ? C8C N3C C9C 123.17(19) . . ? C8C N3C H3NC 118.7(17) . . ? C9C N3C H3NC 117.9(17) . . ? O1C C1C C2C 118.90(19) . . ? O1C C1C C6C 120.16(18) . . ? C2C C1C C6C 120.94(19) . . ? C3C C2C C1C 116.91(19) . . ? C3C C2C C10C 121.77(19) . . ? C1C C2C C10C 121.32(19) . . ? C2C C3C C4C 122.8(2) . . ? C2C C3C H3CA 118.6 . . ? C4C C3C H3CA 118.6 . . ? C5C C4C C3C 119.4(2) . . ? C5C C4C H4CA 120.3 . . ? C3C C4C H4CA 120.3 . . ? C4C C5C C6C 120.5(2) . . ? C4C C5C H5CA 119.7 . . ? C6C C5C H5CA 119.7 . . ? C5C C6C C1C 119.36(19) . . ? C5C C6C C7C 117.76(19) . . ? C1C C6C C7C 122.87(19) . . ? N1C C7C C6C 124.20(19) . . ? N1C C7C H7CA 117.9 . . ? C6C C7C H7CA 117.9 . . ? N3C C8C N2C 118.14(19) . . ? N3C C8C S1C 123.29(17) . . ? N2C C8C S1C 118.56(16) . . ? N3C C9C H9CA 109.5 . . ? N3C C9C H9CB 109.5 . . ? H9CA C9C H9CB 109.5 . . ? N3C C9C H9CC 109.5 . . ? H9CA C9C H9CC 109.5 . . ? H9CB C9C H9CC 109.5 . . ? C12C C10C C11C 107.40(18) . . ? C12C C10C C13C 109.58(18) . . ? C11C C10C C13C 107.52(18) . . ? C12C C10C C2C 110.67(17) . . ? C11C C10C C2C 111.11(18) . . ? C13C C10C C2C 110.45(17) . . ? C10C C11C H11G 109.5 . . ? C10C C11C H11H 109.5 . . ? H11G C11C H11H 109.5 . . ? C10C C11C H11I 109.5 . . ? H11G C11C H11I 109.5 . . ? H11H C11C H11I 109.5 . . ? C10C C12C H12G 109.5 . . ? C10C C12C H12H 109.5 . . ? H12G C12C H12H 109.5 . . ? C10C C12C H12I 109.5 . . ? H12G C12C H12I 109.5 . . ? H12H C12C H12I 109.5 . . ? C10C C13C H13G 109.5 . . ? C10C C13C H13H 109.5 . . ? H13G C13C H13H 109.5 . . ? C10C C13C H13I 109.5 . . ? H13G C13C H13I 109.5 . . ? H13H C13C H13I 109.5 . . ? C14A N4A C15A 121.22(19) . . ? C14A N4A C16A 121.14(19) . . ? C15A N4A C16A 117.64(18) . . ? O2A C14A N4A 125.7(2) . . ? O2A C14A H14A 117.2 . . ? N4A C14A H14A 117.2 . . ? N4A C15A H15A 109.5 . . ? N4A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? N4A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? N4A C16A H16A 109.5 . . ? N4A C16A H16B 109.5 . . ? H16A C16A H16B 109.5 . . ? N4A C16A H16C 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C14B N4B C16B 122.9(2) . . ? C14B N4B C15B 119.9(2) . . ? C16B N4B C15B 117.16(19) . . ? O2B C14B N4B 126.1(2) . . ? O2B C14B H14B 117.0 . . ? N4B C14B H14B 117.0 . . ? N4B C15B H15D 109.5 . . ? N4B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? N4B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? N4B C16B H16D 109.5 . . ? N4B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? N4B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C14C N4C C16C 121.34(19) . . ? C14C N4C C15C 121.04(19) . . ? C16C N4C C15C 117.62(18) . . ? O2C C14C N4C 126.2(2) . . ? O2C C14C H14C 116.9 . . ? N4C C14C H14C 116.9 . . ? N4C C15C H15G 109.5 . . ? N4C C15C H15H 109.5 . . ? H15G C15C H15H 109.5 . . ? N4C C15C H15I 109.5 . . ? H15G C15C H15I 109.5 . . ? H15H C15C H15I 109.5 . . ? N4C C16C H16G 109.5 . . ? N4C C16C H16H 109.5 . . ? H16G C16C H16H 109.5 . . ? N4C C16C H16I 109.5 . . ? H16G C16C H16I 109.5 . . ? H16H C16C H16I 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 C7A N1A N2A C8A -173.53(19) . . . . ? O1A C1A C2A C3A -179.23(18) . . . . ? C6A C1A C2A C3A 1.6(3) . . . . ? O1A C1A C2A C10A 0.6(3) . . . . ? C6A C1A C2A C10A -178.59(18) . . . . ? C1A C2A C3A C4A -1.3(3) . . . . ? C10A C2A C3A C4A 178.85(19) . . . . ? C2A C3A C4A C5A 0.4(3) . . . . ? C3A C4A C5A C6A 0.2(3) . . . . ? C4A C5A C6A C1A 0.0(3) . . . . ? C4A C5A C6A C7A -178.47(18) . . . . ? O1A C1A C6A C5A 179.83(18) . . . . ? C2A C1A C6A C5A -1.0(3) . . . . ? O1A C1A C6A C7A -1.8(3) . . . . ? C2A C1A C6A C7A 177.44(18) . . . . ? N2A N1A C7A C6A -173.85(17) . . . . ? C5A C6A C7A N1A 177.60(19) . . . . ? C1A C6A C7A N1A -0.8(3) . . . . ? C9A N3A C8A N2A -178.35(19) . . . . ? C9A N3A C8A S1A 2.3(3) . . . . ? N1A N2A C8A N3A 4.3(3) . . . . ? N1A N2A C8A S1A -176.37(15) . . . . ? C3A C2A C10A C13A -121.4(2) . . . . ? C1A C2A C10A C13A 58.8(2) . . . . ? C3A C2A C10A C12A 116.5(2) . . . . ? C1A C2A C10A C12A -63.3(2) . . . . ? C3A C2A C10A C11A -2.8(3) . . . . ? C1A C2A C10A C11A 177.41(18) . . . . ? C7B N1B N2B C8B -178.13(18) . . . . ? O1B C1B C2B C3B -179.25(18) . . . . ? C6B C1B C2B C3B 1.7(3) . . . . ? O1B C1B C2B C10B 0.3(3) . . . . ? C6B C1B C2B C10B -178.81(18) . . . . ? C1B C2B C3B C4B 0.1(3) . . . . ? C10B C2B C3B C4B -179.46(19) . . . . ? C2B C3B C4B C5B -1.2(3) . . . . ? C3B C4B C5B C6B 0.6(3) . . . . ? C4B C5B C6B C1B 1.1(3) . . . . ? C4B C5B C6B C7B -176.41(19) . . . . ? O1B C1B C6B C5B 178.68(18) . . . . ? C2B C1B C6B C5B -2.3(3) . . . . ? O1B C1B C6B C7B -4.0(3) . . . . ? C2B C1B C6B C7B 175.09(18) . . . . ? N2B N1B C7B C6B -175.21(17) . . . . ? C5B C6B C7B N1B -179.39(19) . . . . ? C1B C6B C7B N1B 3.2(3) . . . . ? C9B N3B C8B N2B -177.13(19) . . . . ? C9B N3B C8B S1B 4.0(3) . . . . ? N1B N2B C8B N3B 8.6(3) . . . . ? N1B N2B C8B S1B -172.52(14) . . . . ? C3B C2B C10B C11B -1.9(3) . . . . ? C1B C2B C10B C11B 178.63(19) . . . . ? C3B C2B C10B C12B 117.4(2) . . . . ? C1B C2B C10B C12B -62.1(2) . . . . ? C3B C2B C10B C13B -120.8(2) . . . . ? C1B C2B C10B C13B 59.7(3) . . . . ? C7C N1C N2C C8C 171.81(18) . . . . ? O1C C1C C2C C3C 178.75(18) . . . . ? C6C C1C C2C C3C -1.5(3) . . . . ? O1C C1C C2C C10C -0.6(3) . . . . ? C6C C1C C2C C10C 179.12(18) . . . . ? C1C C2C C3C C4C 0.7(3) . . . . ? C10C C2C C3C C4C -179.93(19) . . . . ? C2C C3C C4C C5C 0.5(3) . . . . ? C3C C4C C5C C6C -0.8(3) . . . . ? C4C C5C C6C C1C 0.0(3) . . . . ? C4C C5C C6C C7C 179.05(19) . . . . ? O1C C1C C6C C5C -179.09(18) . . . . ? C2C C1C C6C C5C 1.2(3) . . . . ? O1C C1C C6C C7C 2.0(3) . . . . ? C2C C1C C6C C7C -177.79(19) . . . . ? N2C N1C C7C C6C 176.29(18) . . . . ? C5C C6C C7C N1C 176.13(19) . . . . ? C1C C6C C7C N1C -4.9(3) . . . . ? C9C N3C C8C N2C 176.85(19) . . . . ? C9C N3C C8C S1C -3.8(3) . . . . ? N1C N2C C8C N3C -4.7(3) . . . . ? N1C N2C C8C S1C 175.89(14) . . . . ? C3C C2C C10C C12C 122.2(2) . . . . ? C1C C2C C10C C12C -58.5(3) . . . . ? C3C C2C C10C C11C 2.9(3) . . . . ? C1C C2C C10C C11C -177.71(19) . . . . ? C3C C2C C10C C13C -116.3(2) . . . . ? C1C C2C C10C C13C 63.1(2) . . . . ? C15A N4A C14A O2A 178.2(2) . . . . ? C16A N4A C14A O2A -1.6(3) . . . . ? C16B N4B C14B O2B -3.0(4) . . . . ? C15B N4B C14B O2B 177.5(2) . . . . ? C16C N4C C14C O2C 2.0(4) . . . . ? C15C N4C C14C O2C -177.9(2) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 30.09 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.589 _refine_diff_density_min -0.319 _refine_diff_density_rms 0.068