data_zq81325 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H24 F N3 O5' _chemical_formula_sum 'C27 H24 F N3 O5' _chemical_formula_weight 489.49 _chemical_absolute_configuration 'unk' 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' 'F' 'F' 0.0171 0.0103 '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' _symmetry_space_group_name_Hall 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.3719(5) _cell_length_b 11.3223(7) _cell_length_c 12.4362(7) _cell_angle_alpha 101.907(2) _cell_angle_beta 92.2450(10) _cell_angle_gamma 104.240(2) _cell_volume 1245.92(12) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 7700 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.4 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9476 _exptl_absorpt_correction_T_max 0.9662 _exptl_absorpt_process_details 'Higashi, T. (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID/ZJUG' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12307 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_sigmaI/netI 0.0638 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 27.46 _reflns_number_total 9282 _reflns_number_gt 5090 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PROCESS-AUTO (Rigaku,2006)' _computing_cell_refinement 'PROCESS-AUTO (Rigaku,2006)' _computing_data_reduction 'CrystalStructure (Rigaku,2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep3 for windows (Farrugia,1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.0518P)^2^+0.6238P] 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 SHELXL _refine_ls_extinction_coef 0.134(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 9282 _refine_ls_number_parameters 650 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1211 _refine_ls_R_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.1670 _refine_ls_wR_factor_gt 0.1133 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _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 C1A C 0.5900(5) 0.5173(4) 0.3665(4) 0.0602(11) Uani 1 1 d . . . H1A H 0.5203 0.5454 0.3235 0.072 Uiso 1 1 calc R . . C2A C 0.5695(5) 0.5623(4) 0.4878(4) 0.0668(13) Uani 1 1 d . . . H2A H 0.6206 0.5217 0.5337 0.080 Uiso 1 1 calc R . . C3A C 0.6209(5) 0.7023(4) 0.5278(4) 0.0621(12) Uani 1 1 d . . . C4A C 0.7364(6) 0.7556(5) 0.6086(4) 0.0736(14) Uani 1 1 d . . . H4A H 0.7818 0.7050 0.6403 0.088 Uiso 1 1 calc R . . C5A C 0.7858(6) 0.8854(5) 0.6432(5) 0.0762(15) Uani 1 1 d . . . H5A H 0.8654 0.9207 0.6968 0.091 Uiso 1 1 calc R . . C6A C 0.7178(6) 0.9616(4) 0.5988(4) 0.0620(12) Uani 1 1 d . . . C7A C 0.6013(6) 0.9081(5) 0.5196(5) 0.0808(16) Uani 1 1 d . . . H7A H 0.5539 0.9586 0.4895 0.097 Uiso 1 1 calc R . . C8A C 0.5530(6) 0.7783(5) 0.4837(5) 0.0838(17) Uani 1 1 d . . . H8A H 0.4742 0.7431 0.4294 0.101 Uiso 1 1 calc R . . C9A C 0.7719(7) 1.0986(5) 0.6382(5) 0.0765(15) Uani 1 1 d . . . C10A C 0.7529(8) 1.2939(5) 0.6066(6) 0.102(2) Uani 1 1 d . . . H10A H 0.6975 1.3255 0.5578 0.153 Uiso 1 1 calc R . . H10B H 0.8565 1.3218 0.5985 0.153 Uiso 1 1 calc R . . H10C H 0.7350 1.3242 0.6815 0.153 Uiso 1 1 calc R . . C11A C 0.8684(5) 0.5587(4) 0.3853(4) 0.0586(11) Uani 1 1 d . . . C12A C 0.9840(5) 0.6091(5) 0.3162(4) 0.0642(13) Uani 1 1 d . . . C13A C 1.1332(6) 0.6130(6) 0.3206(4) 0.0827(17) Uani 1 1 d . . . H13A H 1.1782 0.5836 0.3738 0.099 Uiso 1 1 calc R . . C14A C 1.2110(7) 0.6629(7) 0.2418(6) 0.103(2) Uani 1 1 d . . . H14A H 1.3116 0.6678 0.2430 0.124 Uiso 1 1 calc R . . C15A C 1.1475(8) 0.7058(6) 0.1616(6) 0.096(2) Uani 1 1 d . . . H15A H 1.2052 0.7391 0.1104 0.115 Uiso 1 1 calc R . . C16A C 0.9983(7) 0.6997(5) 0.1565(5) 0.0875(18) Uani 1 1 d . . . H16A H 0.9538 0.7284 0.1025 0.105 Uiso 1 1 calc R . . C17A C 0.9177(6) 0.6494(4) 0.2341(4) 0.0662(13) Uani 1 1 d . . . C18A C 0.7579(6) 0.6257(5) 0.2480(5) 0.0692(13) Uani 1 1 d . . . C19A C 0.5549(5) 0.3731(4) 0.3259(4) 0.0616(12) Uani 1 1 d . . . C20A C 0.3492(5) 0.1780(4) 0.2876(4) 0.0600(12) Uani 1 1 d . . . C21A C 0.3603(6) 0.1457(6) 0.1632(4) 0.0851(17) Uani 1 1 d . . . H21A H 0.3126 0.1957 0.1281 0.128 Uiso 1 1 calc R . . H21B H 0.3129 0.0588 0.1342 0.128 Uiso 1 1 calc R . . H21C H 0.4625 0.1624 0.1491 0.128 Uiso 1 1 calc R . . C22A C 0.4250(6) 0.1020(5) 0.3474(6) 0.0808(16) Uani 1 1 d . . . H22A H 0.5269 0.1170 0.3327 0.121 Uiso 1 1 calc R . . H22B H 0.3769 0.0147 0.3217 0.121 Uiso 1 1 calc R . . H22C H 0.4189 0.1263 0.4253 0.121 Uiso 1 1 calc R . . C23A C 0.1854(5) 0.1550(4) 0.3103(4) 0.0572(11) Uani 1 1 d . . . C24A C 0.0947(6) 0.0352(5) 0.2933(6) 0.0876(18) Uani 1 1 d . . . H24A H 0.1317 -0.0338 0.2692 0.105 Uiso 1 1 calc R . . C25A C -0.0509(6) 0.0201(6) 0.3126(6) 0.099(2) Uani 1 1 d . . . H25A H -0.1135 -0.0598 0.3019 0.119 Uiso 1 1 calc R . . C26A C -0.1036(6) 0.1206(6) 0.3469(5) 0.0851(18) Uani 1 1 d . . . H26A H -0.2024 0.1116 0.3597 0.102 Uiso 1 1 calc R . . C27A C -0.0081(6) 0.2350(5) 0.3623(5) 0.0832(17) Uani 1 1 d . . . H27A H -0.0441 0.3043 0.3874 0.100 Uiso 1 1 calc R . . C1B C 0.3494(5) 0.5422(4) 0.8322(4) 0.0627(12) Uani 1 1 d . . . H1B H 0.3109 0.5480 0.7596 0.075 Uiso 1 1 calc R . . C2B C 0.4600(5) 0.4648(4) 0.8105(5) 0.0698(13) Uani 1 1 d . . . H2B H 0.5154 0.4702 0.8806 0.084 Uiso 1 1 calc R . . C3B C 0.3912(5) 0.3283(5) 0.7570(4) 0.0665(13) Uani 1 1 d . . . C4B C 0.3003(7) 0.2932(5) 0.6614(5) 0.0836(17) Uani 1 1 d . . . H4B H 0.2786 0.3542 0.6284 0.100 Uiso 1 1 calc R . . C5B C 0.2397(7) 0.1682(5) 0.6128(5) 0.0850(17) Uani 1 1 d . . . H5B H 0.1773 0.1459 0.5478 0.102 Uiso 1 1 calc R . . C6B C 0.2714(6) 0.0763(5) 0.6603(4) 0.0641(12) Uani 1 1 d . . . C7B C 0.3598(7) 0.1131(5) 0.7577(6) 0.0906(18) Uani 1 1 d . . . H7B H 0.3787 0.0527 0.7927 0.109 Uiso 1 1 calc R . . C8B C 0.4220(7) 0.2383(5) 0.8054(6) 0.0925(19) Uani 1 1 d . . . H8B H 0.4845 0.2610 0.8704 0.111 Uiso 1 1 calc R . . C9B C 0.2105(7) -0.0575(5) 0.6076(5) 0.0786(16) Uani 1 1 d . . . C10B C 0.1818(9) -0.2649(5) 0.6264(6) 0.115(2) Uani 1 1 d . . . H10D H 0.2073 -0.3080 0.6801 0.172 Uiso 1 1 calc R . . H10E H 0.2257 -0.2890 0.5596 0.172 Uiso 1 1 calc R . . H10F H 0.0762 -0.2862 0.6112 0.172 Uiso 1 1 calc R . . C11B C 0.2304(6) 0.4365(5) 0.9800(5) 0.0679(13) Uani 1 1 d . . . C12B C 0.0764(5) 0.3977(4) 1.0073(4) 0.0610(12) Uani 1 1 d . . . C13B C 0.0205(6) 0.3505(5) 1.0948(5) 0.0782(15) Uani 1 1 d . . . H13B H 0.0819 0.3336 1.1469 0.094 Uiso 1 1 calc R . . C14B C -0.1300(7) 0.3290(6) 1.1028(6) 0.0879(18) Uani 1 1 d . . . H14B H -0.1711 0.2958 1.1604 0.105 Uiso 1 1 calc R . . C15B C -0.2196(7) 0.3564(7) 1.0263(6) 0.097(2) Uani 1 1 d . . . H15B H -0.3199 0.3444 1.0349 0.116 Uiso 1 1 calc R . . C16B C -0.1635(6) 0.4020(6) 0.9356(5) 0.0859(17) Uani 1 1 d . . . H16B H -0.2244 0.4178 0.8823 0.103 Uiso 1 1 calc R . . C17B C -0.0133(5) 0.4221(5) 0.9298(4) 0.0647(13) Uani 1 1 d . . . C18B C 0.0778(5) 0.4737(5) 0.8469(4) 0.0631(12) Uani 1 1 d . . . C19B C 0.4064(5) 0.6772(5) 0.8997(4) 0.0632(12) Uani 1 1 d . . . C20B C 0.6220(5) 0.8634(4) 0.9568(4) 0.0576(11) Uani 1 1 d . . . C21B C 0.5567(6) 0.9480(5) 0.9016(6) 0.0780(16) Uani 1 1 d . . . H21D H 0.4536 0.9346 0.9127 0.117 Uiso 1 1 calc R . . H21E H 0.5675 0.9294 0.8240 0.117 Uiso 1 1 calc R . . H21F H 0.6074 1.0336 0.9332 0.117 Uiso 1 1 calc R . . C22B C 0.6044(7) 0.8889(6) 1.0808(5) 0.0835(16) Uani 1 1 d . . . H22D H 0.6466 0.8343 1.1140 0.125 Uiso 1 1 calc R . . H22E H 0.5013 0.8741 1.0919 0.125 Uiso 1 1 calc R . . H22F H 0.6542 0.9742 1.1142 0.125 Uiso 1 1 calc R . . C23B C 0.7871(5) 0.8836(4) 0.9404(4) 0.0610(12) Uani 1 1 d . . . C24B C 0.8817(6) 0.9997(6) 0.9613(6) 0.0923(19) Uani 1 1 d . . . H24B H 0.8471 1.0699 0.9859 0.111 Uiso 1 1 calc R . . C25B C 1.0299(6) 1.0129(6) 0.9457(7) 0.103(2) Uani 1 1 d . . . H25B H 1.0956 1.0917 0.9587 0.123 Uiso 1 1 calc R . . C26B C 1.0771(6) 0.9084(6) 0.9111(6) 0.0873(18) Uani 1 1 d . . . H26B H 1.1765 0.9144 0.9024 0.105 Uiso 1 1 calc R . . C27B C 0.9778(6) 0.7960(6) 0.8896(5) 0.0794(16) Uani 1 1 d . . . H27B H 1.0110 0.7252 0.8645 0.095 Uiso 1 1 calc R . . N1A N 0.7362(4) 0.5736(4) 0.3401(3) 0.0617(10) Uani 1 1 d . . . N2A N 0.4149(4) 0.3124(3) 0.3309(3) 0.0599(10) Uani 1 1 d . . . H2A1 H 0.3582 0.3556 0.3622 0.072 Uiso 1 1 calc R . . N3A N 0.1342(4) 0.2551(4) 0.3440(4) 0.0692(11) Uani 1 1 d . . . N1B N 0.2228(4) 0.4780(4) 0.8818(3) 0.0625(10) Uani 1 1 d . . . N2B N 0.5493(4) 0.7319(4) 0.9049(4) 0.0643(11) Uani 1 1 d . . . H2B1 H 0.6048 0.6865 0.8752 0.077 Uiso 1 1 calc R . . N3B N 0.8329(4) 0.7810(4) 0.9025(4) 0.0661(11) Uani 1 1 d . . . O1A O 0.8616(7) 1.1497(5) 0.7142(5) 0.143(2) Uani 1 1 d . . . O2A O 0.7077(5) 1.1594(3) 0.5797(3) 0.0864(12) Uani 1 1 d . . . O3A O 0.8806(4) 0.5173(4) 0.4656(3) 0.0779(10) Uani 1 1 d . . . O4A O 0.6603(5) 0.6470(4) 0.1944(4) 0.1029(14) Uani 1 1 d . . . O5A O 0.6502(4) 0.3234(4) 0.2891(4) 0.0864(12) Uani 1 1 d . . . O1B O 0.1445(8) -0.0958(5) 0.5173(5) 0.147(2) Uani 1 1 d . . . O2B O 0.2362(5) -0.1318(3) 0.6688(3) 0.0952(13) Uani 1 1 d . . . O3B O 0.3432(4) 0.4380(4) 1.0303(4) 0.0942(12) Uani 1 1 d . . . O4B O 0.0428(4) 0.5073(4) 0.7655(3) 0.0808(10) Uani 1 1 d . . . O5B O 0.3141(4) 0.7290(3) 0.9407(3) 0.0759(10) Uani 1 1 d . . . F1A F 0.4140(3) 0.5262(3) 0.4964(3) 0.0875(10) Uani 1 1 d . . . F1B F 0.5579(3) 0.5174(3) 0.7408(3) 0.0852(10) Uani 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 C1A 0.056(3) 0.054(2) 0.073(3) 0.019(2) 0.012(2) 0.014(2) C2A 0.059(3) 0.053(3) 0.086(4) 0.016(2) 0.018(3) 0.009(2) C3A 0.064(3) 0.053(3) 0.073(3) 0.019(2) 0.012(3) 0.015(2) C4A 0.093(4) 0.064(3) 0.068(3) 0.015(3) 0.002(3) 0.028(3) C5A 0.083(4) 0.069(3) 0.072(3) 0.005(3) -0.008(3) 0.022(3) C6A 0.075(3) 0.047(2) 0.062(3) 0.010(2) 0.004(2) 0.014(2) C7A 0.083(4) 0.056(3) 0.103(4) 0.024(3) -0.012(3) 0.014(2) C8A 0.074(3) 0.055(3) 0.114(5) 0.015(3) -0.027(3) 0.009(2) C9A 0.098(4) 0.059(3) 0.071(3) 0.014(3) 0.002(3) 0.019(3) C10A 0.153(6) 0.041(3) 0.107(5) 0.014(3) 0.019(4) 0.016(3) C11A 0.060(3) 0.056(3) 0.061(3) 0.015(2) 0.010(2) 0.017(2) C12A 0.064(3) 0.060(3) 0.055(3) -0.002(2) 0.007(2) 0.004(2) C13A 0.058(3) 0.107(4) 0.065(3) -0.004(3) 0.005(3) 0.008(3) C14A 0.074(4) 0.115(5) 0.084(4) -0.016(4) 0.026(4) -0.015(3) C15A 0.096(5) 0.086(4) 0.079(4) -0.003(3) 0.034(4) -0.010(3) C16A 0.107(5) 0.070(3) 0.072(4) 0.018(3) 0.018(3) -0.005(3) C17A 0.075(3) 0.051(3) 0.065(3) 0.009(2) 0.015(3) 0.003(2) C18A 0.083(4) 0.058(3) 0.073(3) 0.026(3) 0.005(3) 0.020(2) C19A 0.056(3) 0.055(3) 0.074(3) 0.013(2) 0.014(2) 0.015(2) C20A 0.052(3) 0.052(3) 0.074(3) 0.006(2) 0.006(2) 0.017(2) C21A 0.085(4) 0.094(4) 0.068(3) -0.005(3) 0.011(3) 0.027(3) C22A 0.063(3) 0.070(3) 0.116(5) 0.026(3) 0.000(3) 0.026(3) C23A 0.053(3) 0.056(3) 0.061(3) 0.008(2) -0.004(2) 0.017(2) C24A 0.064(3) 0.055(3) 0.130(5) -0.001(3) 0.007(3) 0.008(2) C25A 0.062(3) 0.072(4) 0.145(6) 0.007(4) 0.012(4) -0.001(3) C26A 0.051(3) 0.101(5) 0.105(5) 0.022(4) 0.018(3) 0.022(3) C27A 0.068(4) 0.076(4) 0.113(5) 0.024(4) 0.024(3) 0.027(3) C1B 0.058(3) 0.061(3) 0.071(3) 0.014(2) 0.020(2) 0.017(2) C2B 0.058(3) 0.065(3) 0.087(3) 0.018(3) 0.029(3) 0.013(2) C3B 0.057(3) 0.068(3) 0.079(3) 0.023(3) 0.019(3) 0.016(2) C4B 0.118(5) 0.066(3) 0.074(4) 0.020(3) 0.003(3) 0.034(3) C5B 0.117(5) 0.075(4) 0.064(3) 0.013(3) -0.005(3) 0.031(3) C6B 0.069(3) 0.061(3) 0.064(3) 0.017(2) 0.008(2) 0.015(2) C7B 0.093(4) 0.069(3) 0.107(5) 0.036(3) -0.024(4) 0.008(3) C8B 0.090(4) 0.061(3) 0.120(5) 0.028(3) -0.034(4) 0.008(3) C9B 0.097(4) 0.069(4) 0.066(3) 0.018(3) 0.005(3) 0.012(3) C10B 0.161(7) 0.052(3) 0.116(6) 0.018(4) 0.011(5) 0.001(4) C11B 0.056(3) 0.078(3) 0.073(3) 0.021(3) 0.010(3) 0.019(2) C12B 0.060(3) 0.061(3) 0.063(3) 0.018(2) 0.016(2) 0.011(2) C13B 0.090(4) 0.075(3) 0.068(3) 0.012(3) 0.026(3) 0.020(3) C14B 0.084(4) 0.074(4) 0.087(4) 0.001(3) 0.029(3) -0.004(3) C15B 0.057(3) 0.114(5) 0.088(4) -0.015(4) 0.025(3) -0.008(3) C16B 0.062(3) 0.102(4) 0.075(4) 0.000(3) 0.008(3) 0.004(3) C17B 0.049(3) 0.062(3) 0.070(3) 0.000(2) 0.017(2) 0.001(2) C18B 0.058(3) 0.059(3) 0.071(3) 0.011(2) 0.004(2) 0.015(2) C19B 0.058(3) 0.066(3) 0.072(3) 0.019(2) 0.023(2) 0.020(2) C20B 0.062(3) 0.050(3) 0.065(3) 0.013(2) 0.008(2) 0.023(2) C21B 0.070(3) 0.072(3) 0.106(4) 0.033(3) 0.010(3) 0.033(3) C22B 0.096(4) 0.083(4) 0.075(4) 0.011(3) 0.011(3) 0.034(3) C23B 0.056(3) 0.059(3) 0.068(3) 0.005(2) 0.001(2) 0.024(2) C24B 0.064(3) 0.067(4) 0.133(6) -0.008(4) -0.004(4) 0.021(3) C25B 0.057(3) 0.077(4) 0.157(7) -0.003(4) -0.008(4) 0.013(3) C26B 0.050(3) 0.097(4) 0.111(5) 0.012(4) 0.003(3) 0.024(3) C27B 0.064(3) 0.088(4) 0.098(4) 0.026(3) 0.021(3) 0.038(3) N1A 0.062(2) 0.057(2) 0.073(3) 0.029(2) 0.015(2) 0.0148(18) N2A 0.052(2) 0.048(2) 0.075(3) 0.0062(19) 0.009(2) 0.0097(17) N3A 0.061(3) 0.061(3) 0.095(3) 0.022(2) 0.019(2) 0.0272(19) N1B 0.054(2) 0.067(2) 0.073(3) 0.026(2) 0.017(2) 0.0181(18) N2B 0.053(2) 0.062(3) 0.081(3) 0.012(2) 0.016(2) 0.0220(18) N3B 0.059(2) 0.067(3) 0.080(3) 0.017(2) 0.017(2) 0.0276(19) O1A 0.189(6) 0.080(3) 0.132(4) -0.002(3) -0.071(4) 0.016(3) O2A 0.120(3) 0.0493(19) 0.084(3) 0.0140(19) 0.001(2) 0.0144(19) O3A 0.086(2) 0.088(2) 0.072(2) 0.032(2) 0.0116(19) 0.032(2) O4A 0.097(3) 0.120(3) 0.111(3) 0.064(3) 0.003(3) 0.034(3) O5A 0.062(2) 0.074(2) 0.121(3) 0.008(2) 0.035(2) 0.0216(18) O1B 0.244(7) 0.082(3) 0.099(4) 0.009(3) -0.047(4) 0.033(4) O2B 0.143(4) 0.056(2) 0.083(3) 0.024(2) 0.003(3) 0.014(2) O3B 0.074(2) 0.129(3) 0.095(3) 0.046(3) 0.009(2) 0.037(2) O4B 0.082(2) 0.086(2) 0.081(2) 0.027(2) 0.003(2) 0.0264(19) O5B 0.063(2) 0.072(2) 0.098(3) 0.019(2) 0.030(2) 0.0232(17) F1A 0.077(2) 0.0608(18) 0.117(3) 0.0075(18) 0.038(2) 0.0103(15) F1B 0.076(2) 0.0675(19) 0.111(2) 0.0172(18) 0.0480(19) 0.0127(15) _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 C1A N1A 1.443(5) . ? C1A C2A 1.525(6) . ? C1A C19A 1.553(6) . ? C1A H1A 0.9800 . ? C2A F1A 1.428(5) . ? C2A C3A 1.507(6) . ? C2A H2A 0.9800 . ? C3A C8A 1.373(6) . ? C3A C4A 1.375(7) . ? C4A C5A 1.396(7) . ? C4A H4A 0.9300 . ? C5A C6A 1.377(7) . ? C5A H5A 0.9300 . ? C6A C7A 1.368(7) . ? C6A C9A 1.478(7) . ? C7A C8A 1.396(7) . ? C7A H7A 0.9300 . ? C8A H8A 0.9300 . ? C9A O1A 1.186(7) . ? C9A O2A 1.319(7) . ? C10A O2A 1.440(6) . ? C10A H10A 0.9600 . ? C10A H10B 0.9600 . ? C10A H10C 0.9600 . ? C11A O3A 1.201(5) . ? C11A N1A 1.403(6) . ? C11A C12A 1.486(6) . ? C12A C17A 1.385(7) . ? C12A C13A 1.387(7) . ? C13A C14A 1.375(9) . ? C13A H13A 0.9300 . ? C14A C15A 1.371(10) . ? C14A H14A 0.9300 . ? C15A C16A 1.381(9) . ? C15A H15A 0.9300 . ? C16A C17A 1.379(7) . ? C16A H16A 0.9300 . ? C17A C18A 1.479(7) . ? C18A O4A 1.211(6) . ? C18A N1A 1.392(6) . ? C19A O5A 1.223(5) . ? C19A N2A 1.333(5) . ? C20A N2A 1.469(6) . ? C20A C22A 1.523(7) . ? C20A C21A 1.528(7) . ? C20A C23A 1.540(6) . ? C21A H21A 0.9600 . ? C21A H21B 0.9600 . ? C21A H21C 0.9600 . ? C22A H22A 0.9600 . ? C22A H22B 0.9600 . ? C22A H22C 0.9600 . ? C23A N3A 1.333(6) . ? C23A C24A 1.382(7) . ? C24A C25A 1.369(8) . ? C24A H24A 0.9300 . ? C25A C26A 1.347(8) . ? C25A H25A 0.9300 . ? C26A C27A 1.352(8) . ? C26A H26A 0.9300 . ? C27A N3A 1.334(6) . ? C27A H27A 0.9300 . ? C1B N1B 1.461(5) . ? C1B C2B 1.511(6) . ? C1B C19B 1.537(7) . ? C1B H1B 0.9800 . ? C2B F1B 1.398(5) . ? C2B C3B 1.516(7) . ? C2B H2B 0.9800 . ? C3B C4B 1.363(8) . ? C3B C8B 1.367(7) . ? C4B C5B 1.384(8) . ? C4B H4B 0.9300 . ? C5B C6B 1.383(7) . ? C5B H5B 0.9300 . ? C6B C7B 1.368(8) . ? C6B C9B 1.479(8) . ? C7B C8B 1.385(8) . ? C7B H7B 0.9300 . ? C8B H8B 0.9300 . ? C9B O1B 1.202(7) . ? C9B O2B 1.302(7) . ? C10B O2B 1.443(7) . ? C10B H10D 0.9600 . ? C10B H10E 0.9600 . ? C10B H10F 0.9600 . ? C11B O3B 1.201(6) . ? C11B N1B 1.402(6) . ? C11B C12B 1.476(6) . ? C12B C17B 1.369(7) . ? C12B C13B 1.375(7) . ? C13B C14B 1.382(8) . ? C13B H13B 0.9300 . ? C14B C15B 1.377(9) . ? C14B H14B 0.9300 . ? C15B C16B 1.404(9) . ? C15B H15B 0.9300 . ? C16B C17B 1.377(7) . ? C16B H16B 0.9300 . ? C17B C18B 1.484(7) . ? C18B O4B 1.214(6) . ? C18B N1B 1.396(6) . ? C19B O5B 1.230(5) . ? C19B N2B 1.323(6) . ? C20B N2B 1.472(6) . ? C20B C21B 1.513(6) . ? C20B C22B 1.532(7) . ? C20B C23B 1.535(6) . ? C21B H21D 0.9600 . ? C21B H21E 0.9600 . ? C21B H21F 0.9600 . ? C22B H22D 0.9600 . ? C22B H22E 0.9600 . ? C22B H22F 0.9600 . ? C23B N3B 1.339(6) . ? C23B C24B 1.360(7) . ? C24B C25B 1.385(8) . ? C24B H24B 0.9300 . ? C25B C26B 1.357(8) . ? C25B H25B 0.9300 . ? C26B C27B 1.347(8) . ? C26B H26B 0.9300 . ? C27B N3B 1.346(6) . ? C27B H27B 0.9300 . ? N2A H2A1 0.8600 . ? N2B H2B1 0.8600 . ? 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 N1A C1A C2A 112.0(4) . . ? N1A C1A C19A 109.4(4) . . ? C2A C1A C19A 114.7(4) . . ? N1A C1A H1A 106.7 . . ? C2A C1A H1A 106.7 . . ? C19A C1A H1A 106.7 . . ? F1A C2A C3A 107.5(4) . . ? F1A C2A C1A 106.0(4) . . ? C3A C2A C1A 113.3(4) . . ? F1A C2A H2A 110.0 . . ? C3A C2A H2A 110.0 . . ? C1A C2A H2A 110.0 . . ? C8A C3A C4A 119.1(5) . . ? C8A C3A C2A 120.4(5) . . ? C4A C3A C2A 120.6(4) . . ? C3A C4A C5A 120.3(5) . . ? C3A C4A H4A 119.9 . . ? C5A C4A H4A 119.9 . . ? C6A C5A C4A 120.6(5) . . ? C6A C5A H5A 119.7 . . ? C4A C5A H5A 119.7 . . ? C7A C6A C5A 119.0(5) . . ? C7A C6A C9A 121.8(5) . . ? C5A C6A C9A 119.2(5) . . ? C6A C7A C8A 120.5(5) . . ? C6A C7A H7A 119.7 . . ? C8A C7A H7A 119.7 . . ? C3A C8A C7A 120.5(5) . . ? C3A C8A H8A 119.7 . . ? C7A C8A H8A 119.7 . . ? O1A C9A O2A 123.0(6) . . ? O1A C9A C6A 124.7(6) . . ? O2A C9A C6A 112.3(5) . . ? O2A C10A H10A 109.5 . . ? O2A C10A H10B 109.5 . . ? H10A C10A H10B 109.5 . . ? O2A C10A H10C 109.5 . . ? H10A C10A H10C 109.5 . . ? H10B C10A H10C 109.5 . . ? O3A C11A N1A 125.1(4) . . ? O3A C11A C12A 129.4(5) . . ? N1A C11A C12A 105.5(4) . . ? C17A C12A C13A 121.1(5) . . ? C17A C12A C11A 108.5(4) . . ? C13A C12A C11A 130.3(5) . . ? C14A C13A C12A 116.3(6) . . ? C14A C13A H13A 121.9 . . ? C12A C13A H13A 121.9 . . ? C15A C14A C13A 123.2(7) . . ? C15A C14A H14A 118.4 . . ? C13A C14A H14A 118.4 . . ? C14A C15A C16A 120.3(6) . . ? C14A C15A H15A 119.9 . . ? C16A C15A H15A 119.9 . . ? C17A C16A C15A 117.6(6) . . ? C17A C16A H16A 121.2 . . ? C15A C16A H16A 121.2 . . ? C16A C17A C12A 121.4(5) . . ? C16A C17A C18A 130.6(5) . . ? C12A C17A C18A 107.9(4) . . ? O4A C18A N1A 124.0(5) . . ? O4A C18A C17A 129.6(5) . . ? N1A C18A C17A 106.4(4) . . ? O5A C19A N2A 124.6(5) . . ? O5A C19A C1A 120.6(4) . . ? N2A C19A C1A 114.7(4) . . ? N2A C20A C22A 110.3(4) . . ? N2A C20A C21A 109.4(4) . . ? C22A C20A C21A 111.5(5) . . ? N2A C20A C23A 105.6(4) . . ? C22A C20A C23A 110.2(4) . . ? C21A C20A C23A 109.6(4) . . ? C20A C21A H21A 109.5 . . ? C20A C21A H21B 109.5 . . ? H21A C21A H21B 109.5 . . ? C20A C21A H21C 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? C20A C22A H22A 109.5 . . ? C20A C22A H22B 109.5 . . ? H22A C22A H22B 109.5 . . ? C20A C22A H22C 109.5 . . ? H22A C22A H22C 109.5 . . ? H22B C22A H22C 109.5 . . ? N3A C23A C24A 121.6(5) . . ? N3A C23A C20A 117.4(4) . . ? C24A C23A C20A 121.0(4) . . ? C25A C24A C23A 118.6(5) . . ? C25A C24A H24A 120.7 . . ? C23A C24A H24A 120.7 . . ? C26A C25A C24A 120.3(6) . . ? C26A C25A H25A 119.9 . . ? C24A C25A H25A 119.9 . . ? C25A C26A C27A 117.8(5) . . ? C25A C26A H26A 121.1 . . ? C27A C26A H26A 121.1 . . ? N3A C27A C26A 124.4(5) . . ? N3A C27A H27A 117.8 . . ? C26A C27A H27A 117.8 . . ? N1B C1B C2B 111.2(4) . . ? N1B C1B C19B 108.9(4) . . ? C2B C1B C19B 117.7(4) . . ? N1B C1B H1B 106.1 . . ? C2B C1B H1B 106.1 . . ? C19B C1B H1B 106.1 . . ? F1B C2B C1B 107.4(4) . . ? F1B C2B C3B 108.8(4) . . ? C1B C2B C3B 114.1(4) . . ? F1B C2B H2B 108.8 . . ? C1B C2B H2B 108.8 . . ? C3B C2B H2B 108.8 . . ? C4B C3B C8B 119.2(5) . . ? C4B C3B C2B 121.6(5) . . ? C8B C3B C2B 119.2(5) . . ? C3B C4B C5B 120.9(5) . . ? C3B C4B H4B 119.5 . . ? C5B C4B H4B 119.5 . . ? C6B C5B C4B 120.4(6) . . ? C6B C5B H5B 119.8 . . ? C4B C5B H5B 119.8 . . ? C7B C6B C5B 118.0(5) . . ? C7B C6B C9B 121.2(5) . . ? C5B C6B C9B 120.8(5) . . ? C6B C7B C8B 121.5(5) . . ? C6B C7B H7B 119.2 . . ? C8B C7B H7B 119.2 . . ? C3B C8B C7B 120.0(6) . . ? C3B C8B H8B 120.0 . . ? C7B C8B H8B 120.0 . . ? O1B C9B O2B 122.4(6) . . ? O1B C9B C6B 124.4(6) . . ? O2B C9B C6B 113.1(5) . . ? O2B C10B H10D 109.5 . . ? O2B C10B H10E 109.5 . . ? H10D C10B H10E 109.5 . . ? O2B C10B H10F 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? O3B C11B N1B 124.7(5) . . ? O3B C11B C12B 129.3(5) . . ? N1B C11B C12B 106.0(4) . . ? C17B C12B C13B 121.5(5) . . ? C17B C12B C11B 107.9(4) . . ? C13B C12B C11B 130.5(5) . . ? C12B C13B C14B 117.9(6) . . ? C12B C13B H13B 121.1 . . ? C14B C13B H13B 121.1 . . ? C15B C14B C13B 120.6(6) . . ? C15B C14B H14B 119.7 . . ? C13B C14B H14B 119.7 . . ? C14B C15B C16B 121.7(6) . . ? C14B C15B H15B 119.2 . . ? C16B C15B H15B 119.2 . . ? C17B C16B C15B 116.3(6) . . ? C17B C16B H16B 121.9 . . ? C15B C16B H16B 121.9 . . ? C12B C17B C16B 122.1(5) . . ? C12B C17B C18B 109.3(4) . . ? C16B C17B C18B 128.6(5) . . ? O4B C18B N1B 124.2(5) . . ? O4B C18B C17B 130.8(5) . . ? N1B C18B C17B 105.0(4) . . ? O5B C19B N2B 124.5(5) . . ? O5B C19B C1B 117.3(4) . . ? N2B C19B C1B 118.1(4) . . ? N2B C20B C21B 109.6(4) . . ? N2B C20B C22B 110.1(4) . . ? C21B C20B C22B 111.0(4) . . ? N2B C20B C23B 106.9(4) . . ? C21B C20B C23B 110.4(4) . . ? C22B C20B C23B 108.8(4) . . ? C20B C21B H21D 109.5 . . ? C20B C21B H21E 109.5 . . ? H21D C21B H21E 109.5 . . ? C20B C21B H21F 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? C20B C22B H22D 109.5 . . ? C20B C22B H22E 109.5 . . ? H22D C22B H22E 109.5 . . ? C20B C22B H22F 109.5 . . ? H22D C22B H22F 109.5 . . ? H22E C22B H22F 109.5 . . ? N3B C23B C24B 121.5(5) . . ? N3B C23B C20B 116.6(4) . . ? C24B C23B C20B 121.9(4) . . ? C23B C24B C25B 119.7(5) . . ? C23B C24B H24B 120.2 . . ? C25B C24B H24B 120.2 . . ? C26B C25B C24B 118.7(6) . . ? C26B C25B H25B 120.7 . . ? C24B C25B H25B 120.7 . . ? C27B C26B C25B 119.0(5) . . ? C27B C26B H26B 120.5 . . ? C25B C26B H26B 120.5 . . ? N3B C27B C26B 123.4(5) . . ? N3B C27B H27B 118.3 . . ? C26B C27B H27B 118.3 . . ? C18A N1A C11A 111.6(4) . . ? C18A N1A C1A 121.7(4) . . ? C11A N1A C1A 125.2(4) . . ? C19A N2A C20A 125.7(4) . . ? C19A N2A H2A1 117.2 . . ? C20A N2A H2A1 117.2 . . ? C23A N3A C27A 117.3(4) . . ? C18B N1B C11B 111.7(4) . . ? C18B N1B C1B 121.9(4) . . ? C11B N1B C1B 125.3(4) . . ? C19B N2B C20B 126.0(4) . . ? C19B N2B H2B1 117.0 . . ? C20B N2B H2B1 117.0 . . ? C23B N3B C27B 117.7(5) . . ? C9A O2A C10A 118.5(5) . . ? C9B O2B C10B 118.3(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 N1A C1A C2A F1A 165.5(3) . . . . ? C19A C1A C2A F1A -69.0(5) . . . . ? N1A C1A C2A C3A 47.9(5) . . . . ? C19A C1A C2A C3A 173.5(4) . . . . ? F1A C2A C3A C8A -53.2(6) . . . . ? C1A C2A C3A C8A 63.5(6) . . . . ? F1A C2A C3A C4A 126.9(5) . . . . ? C1A C2A C3A C4A -116.4(5) . . . . ? C8A C3A C4A C5A -1.5(8) . . . . ? C2A C3A C4A C5A 178.4(5) . . . . ? C3A C4A C5A C6A 1.4(8) . . . . ? C4A C5A C6A C7A -0.3(8) . . . . ? C4A C5A C6A C9A 179.4(5) . . . . ? C5A C6A C7A C8A -0.6(9) . . . . ? C9A C6A C7A C8A 179.7(6) . . . . ? C4A C3A C8A C7A 0.5(9) . . . . ? C2A C3A C8A C7A -179.3(5) . . . . ? C6A C7A C8A C3A 0.5(9) . . . . ? C7A C6A C9A O1A 171.8(7) . . . . ? C5A C6A C9A O1A -7.9(10) . . . . ? C7A C6A C9A O2A -7.6(8) . . . . ? C5A C6A C9A O2A 172.7(5) . . . . ? O3A C11A C12A C17A -178.3(5) . . . . ? N1A C11A C12A C17A -0.7(5) . . . . ? O3A C11A C12A C13A 5.6(9) . . . . ? N1A C11A C12A C13A -176.8(5) . . . . ? C17A C12A C13A C14A 2.3(8) . . . . ? C11A C12A C13A C14A 177.9(5) . . . . ? C12A C13A C14A C15A -0.8(9) . . . . ? C13A C14A C15A C16A -0.3(10) . . . . ? C14A C15A C16A C17A 0.0(9) . . . . ? C15A C16A C17A C12A 1.6(8) . . . . ? C15A C16A C17A C18A -177.4(5) . . . . ? C13A C12A C17A C16A -2.7(8) . . . . ? C11A C12A C17A C16A -179.3(5) . . . . ? C13A C12A C17A C18A 176.4(5) . . . . ? C11A C12A C17A C18A -0.1(5) . . . . ? C16A C17A C18A O4A -1.2(10) . . . . ? C12A C17A C18A O4A 179.8(6) . . . . ? C16A C17A C18A N1A 180.0(5) . . . . ? C12A C17A C18A N1A 0.9(5) . . . . ? N1A C1A C19A O5A 7.1(7) . . . . ? C2A C1A C19A O5A -119.7(5) . . . . ? N1A C1A C19A N2A -170.4(4) . . . . ? C2A C1A C19A N2A 62.7(6) . . . . ? N2A C20A C23A N3A 10.4(6) . . . . ? C22A C20A C23A N3A 129.6(5) . . . . ? C21A C20A C23A N3A -107.4(5) . . . . ? N2A C20A C23A C24A -171.3(5) . . . . ? C22A C20A C23A C24A -52.2(7) . . . . ? C21A C20A C23A C24A 70.9(7) . . . . ? N3A C23A C24A C25A -0.5(10) . . . . ? C20A C23A C24A C25A -178.7(6) . . . . ? C23A C24A C25A C26A 0.3(11) . . . . ? C24A C25A C26A C27A -0.6(11) . . . . ? C25A C26A C27A N3A 1.2(10) . . . . ? N1B C1B C2B F1B 166.3(4) . . . . ? C19B C1B C2B F1B -67.2(6) . . . . ? N1B C1B C2B C3B 45.7(6) . . . . ? C19B C1B C2B C3B 172.2(4) . . . . ? F1B C2B C3B C4B -65.6(6) . . . . ? C1B C2B C3B C4B 54.3(7) . . . . ? F1B C2B C3B C8B 114.1(6) . . . . ? C1B C2B C3B C8B -126.1(5) . . . . ? C8B C3B C4B C5B -0.4(9) . . . . ? C2B C3B C4B C5B 179.2(5) . . . . ? C3B C4B C5B C6B -0.4(9) . . . . ? C4B C5B C6B C7B 2.0(9) . . . . ? C4B C5B C6B C9B -178.4(5) . . . . ? C5B C6B C7B C8B -2.9(9) . . . . ? C9B C6B C7B C8B 177.4(6) . . . . ? C4B C3B C8B C7B -0.5(9) . . . . ? C2B C3B C8B C7B 179.9(5) . . . . ? C6B C7B C8B C3B 2.2(10) . . . . ? C7B C6B C9B O1B -172.4(7) . . . . ? C5B C6B C9B O1B 8.0(10) . . . . ? C7B C6B C9B O2B 7.2(8) . . . . ? C5B C6B C9B O2B -172.4(5) . . . . ? O3B C11B C12B C17B 175.2(6) . . . . ? N1B C11B C12B C17B -2.7(5) . . . . ? O3B C11B C12B C13B -1.8(10) . . . . ? N1B C11B C12B C13B -179.6(5) . . . . ? C17B C12B C13B C14B -0.4(8) . . . . ? C11B C12B C13B C14B 176.2(5) . . . . ? C12B C13B C14B C15B -1.1(9) . . . . ? C13B C14B C15B C16B 2.6(10) . . . . ? C14B C15B C16B C17B -2.3(9) . . . . ? C13B C12B C17B C16B 0.6(8) . . . . ? C11B C12B C17B C16B -176.7(5) . . . . ? C13B C12B C17B C18B 179.2(5) . . . . ? C11B C12B C17B C18B 1.9(5) . . . . ? C15B C16B C17B C12B 0.8(8) . . . . ? C15B C16B C17B C18B -177.5(5) . . . . ? C12B C17B C18B O4B 179.9(6) . . . . ? C16B C17B C18B O4B -1.6(9) . . . . ? C12B C17B C18B N1B -0.4(5) . . . . ? C16B C17B C18B N1B 178.1(5) . . . . ? N1B C1B C19B O5B -34.5(6) . . . . ? C2B C1B C19B O5B -162.1(4) . . . . ? N1B C1B C19B N2B 149.1(4) . . . . ? C2B C1B C19B N2B 21.5(6) . . . . ? N2B C20B C23B N3B -10.6(6) . . . . ? C21B C20B C23B N3B -129.7(5) . . . . ? C22B C20B C23B N3B 108.3(5) . . . . ? N2B C20B C23B C24B 168.2(5) . . . . ? C21B C20B C23B C24B 49.2(7) . . . . ? C22B C20B C23B C24B -72.9(6) . . . . ? N3B C23B C24B C25B -1.5(10) . . . . ? C20B C23B C24B C25B 179.7(6) . . . . ? C23B C24B C25B C26B -0.9(11) . . . . ? C24B C25B C26B C27B 2.2(11) . . . . ? C25B C26B C27B N3B -1.3(10) . . . . ? O4A C18A N1A C11A 179.6(5) . . . . ? C17A C18A N1A C11A -1.5(5) . . . . ? O4A C18A N1A C1A 12.7(8) . . . . ? C17A C18A N1A C1A -168.4(4) . . . . ? O3A C11A N1A C18A 179.1(5) . . . . ? C12A C11A N1A C18A 1.4(5) . . . . ? O3A C11A N1A C1A -14.6(8) . . . . ? C12A C11A N1A C1A 167.7(4) . . . . ? C2A C1A N1A C18A -132.4(5) . . . . ? C19A C1A N1A C18A 99.2(5) . . . . ? C2A C1A N1A C11A 62.6(6) . . . . ? C19A C1A N1A C11A -65.8(6) . . . . ? O5A C19A N2A C20A -3.9(8) . . . . ? C1A C19A N2A C20A 173.6(4) . . . . ? C22A C20A N2A C19A 62.7(6) . . . . ? C21A C20A N2A C19A -60.4(6) . . . . ? C23A C20A N2A C19A -178.3(4) . . . . ? C24A C23A N3A C27A 1.0(8) . . . . ? C20A C23A N3A C27A 179.2(5) . . . . ? C26A C27A N3A C23A -1.4(9) . . . . ? O4B C18B N1B C11B 178.4(5) . . . . ? C17B C18B N1B C11B -1.3(5) . . . . ? O4B C18B N1B C1B 9.8(8) . . . . ? C17B C18B N1B C1B -169.9(4) . . . . ? O3B C11B N1B C18B -175.5(5) . . . . ? C12B C11B N1B C18B 2.5(6) . . . . ? O3B C11B N1B C1B -7.4(8) . . . . ? C12B C11B N1B C1B 170.6(4) . . . . ? C2B C1B N1B C18B -136.1(5) . . . . ? C19B C1B N1B C18B 92.7(5) . . . . ? C2B C1B N1B C11B 57.0(6) . . . . ? C19B C1B N1B C11B -74.3(6) . . . . ? O5B C19B N2B C20B -1.9(8) . . . . ? C1B C19B N2B C20B 174.2(4) . . . . ? C21B C20B N2B C19B -59.5(6) . . . . ? C22B C20B N2B C19B 62.8(6) . . . . ? C23B C20B N2B C19B -179.1(4) . . . . ? C24B C23B N3B C27B 2.5(8) . . . . ? C20B C23B N3B C27B -178.7(5) . . . . ? C26B C27B N3B C23B -1.1(9) . . . . ? O1A C9A O2A C10A 2.5(10) . . . . ? C6A C9A O2A C10A -178.1(5) . . . . ? O1B C9B O2B C10B -0.5(10) . . . . ? C6B C9B O2B C10B 179.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.216 _refine_diff_density_min -0.229 _refine_diff_density_rms 0.052