# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author_name 'Dr Knut Rurack' _publ_contact_author_address ; I.3 Federal Institute for Materials Research and Testing (BAM) BAM-I.3, Richard-Willstaetter-Str. Berlin D-12489 GERMANY ; _publ_contact_author_email KNUT.RURACK@BAM.DE _publ_requested_category CO _publ_requested_coeditor_name ? _publ_contact_letter ? # 3. TITLE AND AUTHOR LIST _publ_section_title ; A charge transfer-type fluorescent molecular sensor that "light up" in the visible upon hydrogen bond-assisted complexation of anions? ; loop_ _publ_author_name _publ_author_address A.Kovalchuk ; Bundesanstalt fur Materialforschung und -prufung Richard-Willstatter-Str. 11 D-12489 Berlin Germany ; J.Bricks ; Inst. of Org. Chem, National Acad. Sci. of the Ukraine Murmans'ka Dt. 5 02094 Kiev, Ukraine ; G.Reck ; Bundesanstalt fur Materialforschung und -prufung Richard-Willstatter-Str. 11 D-12489 Berlin Germany ; K.Rurack ; Bundesanstalt fur Materialforschung und -prufung Richard-Willstatter-Str. 11 D-12489 Berlin Germany ; B.Schulz ; Bundesanstalt fur Materialforschung und -prufung Richard-Willstatter-Str. 11 D-12489 Berlin Germany ; A.Szumna ; Inst. of Org. Chem., Polish Acad. Sci Kasprzaka 44/52 01-224 Warsaw, Poland ; H.Weisshoff ; Department of Chemistry, Humboldt University Berlin Brook-Taylor-Str. 2 D-12489 Berlin, Germany ; _publ_section_abstract ; ? ; data_2801rev _database_code_depnum_ccdc_archive 'CCDC 234956' _audit_creation_method SHELXL _chemical_name_systematic ; N,N'-bis(4-{(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl] vinyl}phenyl)pyridine-2,6-dicarboxamide dimethylformamide ; _chemical_name_common ; N,N'-bis(4-((E)-2-(6-(dimethylamino)-1,3-benzothiazol-2-yl) vinyl)phenyl)pyridine-2,6-dicarboxamide dimethylformamide ; _chemical_melting_point ? _chemical_formula_moiety 'C41 H35 N7 O2 S2 x C3 H7 N O' _chemical_formula_sum 'C44 H42 N8 O3 S2' _chemical_formula_weight 794.98 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 monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.5487(15) _cell_length_b 31.823(6) _cell_length_c 14.972(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.703(4) _cell_angle_gamma 90.00 _cell_volume 4036.3(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7108 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 25.0 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.308 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1672 _exptl_absorpt_coefficient_mu 0.183 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS SMART diffractometer' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 1024 _diffrn_standards_number '1 frame' _diffrn_standards_interval_count '50 frame' _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19974 _diffrn_reflns_av_R_equivalents 0.0691 _diffrn_reflns_av_sigmaI/netI 0.1145 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7107 _reflns_number_gt 2557 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CELLGRAF (Reck, Walther, Kretschmer)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0691P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0007(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7107 _refine_ls_number_parameters 506 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.1725 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1463 _refine_ls_wR_factor_gt 0.1211 _refine_ls_goodness_of_fit_ref 0.823 _refine_ls_restrained_S_all 0.811 _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 N1 N -0.0511(3) 0.32871(10) 0.95396(18) 0.0576(8) Uani 1 1 d . . . C2' C -0.1269(4) 0.29366(12) 0.9695(2) 0.0591(10) Uani 1 1 d . . . C2 C -0.1261(4) 0.36475(13) 0.9628(2) 0.0622(10) Uani 1 1 d . . . C3' C -0.2777(4) 0.29352(13) 0.9945(2) 0.0713(11) Uani 1 1 d . . . H3'A H -0.3269 0.2683 1.0053 0.086 Uiso 1 1 calc R . . C3 C -0.2763(4) 0.36730(13) 0.9870(2) 0.0730(11) Uani 1 1 d . . . H3A H -0.3244 0.3932 0.9922 0.088 Uiso 1 1 calc R . . C4 C -0.3523(4) 0.33089(15) 1.0031(3) 0.0813(12) Uani 1 1 d . . . H4A H -0.4533 0.3316 1.0197 0.098 Uiso 1 1 calc R . . C5 C -0.0447(5) 0.40541(14) 0.9470(3) 0.0745(12) Uani 1 1 d . . . C5' C -0.0470(4) 0.25212(13) 0.9614(2) 0.0636(10) Uani 1 1 d . . . N6 N 0.1053(4) 0.40196(9) 0.92902(19) 0.0672(9) Uani 1 1 d . . . H6A H 0.1416 0.3768 0.9279 0.081 Uiso 1 1 calc R . . N6' N 0.0992(3) 0.25472(9) 0.93762(18) 0.0602(8) Uani 1 1 d . . . H6'A H 0.1314 0.2795 0.9259 0.072 Uiso 1 1 calc R . . O7' O -0.1107(3) 0.21949(8) 0.97819(19) 0.0847(9) Uani 1 1 d . . . O7 O -0.1134(3) 0.43882(8) 0.9515(2) 0.0989(10) Uani 1 1 d . . . C8' C 0.2055(4) 0.22139(11) 0.9298(2) 0.0551(9) Uani 1 1 d . . . C8 C 0.2104(5) 0.43413(12) 0.9118(2) 0.0642(10) Uani 1 1 d . . . C9' C 0.1553(4) 0.18130(12) 0.9081(2) 0.0644(10) Uani 1 1 d . . . H9'A H 0.0481 0.1750 0.8999 0.077 Uiso 1 1 calc R . . C9 C 0.1716(5) 0.47659(13) 0.9114(3) 0.0785(12) Uani 1 1 d . . . H9A H 0.0716 0.4850 0.9221 0.094 Uiso 1 1 calc R . . C10' C 0.2647(4) 0.15035(11) 0.8987(2) 0.0659(10) Uani 1 1 d . . . H10A H 0.2292 0.1234 0.8831 0.079 Uiso 1 1 calc R . . C10 C 0.2823(5) 0.50613(13) 0.8951(3) 0.0868(13) Uani 1 1 d . . . H10B H 0.2553 0.5344 0.8950 0.104 Uiso 1 1 calc R . . C11' C 0.4260(4) 0.15807(11) 0.9115(2) 0.0605(10) Uani 1 1 d . . . C11 C 0.4334(5) 0.49483(15) 0.8788(3) 0.0751(12) Uani 1 1 d . . . C12' C 0.4733(4) 0.19913(12) 0.9326(3) 0.0745(12) Uani 1 1 d . . . H12A H 0.5803 0.2056 0.9419 0.089 Uiso 1 1 calc R . . C12 C 0.4679(5) 0.45243(14) 0.8812(3) 0.0813(12) Uani 1 1 d . . . H12B H 0.5683 0.4439 0.8715 0.098 Uiso 1 1 calc R . . C13' C 0.3645(4) 0.23001(11) 0.9399(3) 0.0692(11) Uani 1 1 d . . . H13A H 0.3988 0.2574 0.9520 0.083 Uiso 1 1 calc R . . C13 C 0.3613(4) 0.42264(12) 0.8971(3) 0.0763(12) Uani 1 1 d . . . H13B H 0.3896 0.3944 0.8981 0.092 Uiso 1 1 calc R . . C14' C 0.5369(4) 0.12393(11) 0.9023(2) 0.0676(11) Uani 1 1 d . . . H14A H 0.4982 0.1006 0.8691 0.081 Uiso 1 1 calc R . . C14 C 0.5579(6) 0.52620(16) 0.8628(3) 0.0931(14) Uani 1 1 d . . . H14B H 0.6557 0.5158 0.8527 0.112 Uiso 1 1 calc R . . C15' C 0.6884(5) 0.12333(11) 0.9372(3) 0.0768(12) Uani 1 1 d . . . H15A H 0.7244 0.1460 0.9735 0.092 Uiso 1 1 calc R . . C15 C 0.5396(5) 0.56601(17) 0.8622(3) 0.0967(14) Uani 1 1 d . . . H15B H 0.4404 0.5760 0.8704 0.116 Uiso 1 1 calc R . . C16' C 0.8043(5) 0.09075(11) 0.9246(3) 0.0699(11) Uani 1 1 d . . . C16 C 0.6636(5) 0.59842(17) 0.8493(3) 0.0807(12) Uani 1 1 d . . . S17' S 0.76353(12) 0.05194(3) 0.84203(8) 0.0870(4) Uani 1 1 d . . . S17 S 0.84967(14) 0.58422(3) 0.82094(8) 0.0951(4) Uani 1 1 d . . . C18 C 0.8945(5) 0.63758(11) 0.8209(2) 0.0694(11) Uani 1 1 d . . . C18' C 0.9519(4) 0.03234(12) 0.8724(3) 0.0680(11) Uani 1 1 d . . . C19' C 1.0281(5) 0.05632(12) 0.9425(3) 0.0719(11) Uani 1 1 d . . . C19 C 0.7650(5) 0.66029(15) 0.8419(3) 0.0736(11) Uani 1 1 d . . . N20 N 0.6351(4) 0.63741(12) 0.8575(2) 0.0907(11) Uani 1 1 d . . . N20' N 0.9426(4) 0.08945(9) 0.9710(2) 0.0810(10) Uani 1 1 d . . . C21' C 1.0253(5) -0.00131(12) 0.8351(3) 0.0818(12) Uani 1 1 d . . . H21A H 0.9705 -0.0171 0.7889 0.098 Uiso 1 1 calc R . . C21 C 1.0317(5) 0.65766(15) 0.8023(2) 0.0762(12) Uani 1 1 d . . . H21B H 1.1176 0.6420 0.7890 0.091 Uiso 1 1 calc R . . C22' C 1.1825(5) -0.01104(13) 0.8681(3) 0.0774(12) Uani 1 1 d . . . C22 C 1.0383(5) 0.70120(16) 0.8038(3) 0.0762(12) Uani 1 1 d . . . C23 C 0.9064(5) 0.72293(13) 0.8248(3) 0.0815(12) Uani 1 1 d . . . H23A H 0.9097 0.7521 0.8259 0.098 Uiso 1 1 calc R . . C23' C 1.2561(5) 0.01359(14) 0.9389(3) 0.0919(14) Uani 1 1 d . . . H23B H 1.3600 0.0074 0.9620 0.110 Uiso 1 1 calc R . . C24 C 0.7736(5) 0.70356(14) 0.8438(3) 0.0818(12) Uani 1 1 d . . . H24A H 0.6889 0.7194 0.8581 0.098 Uiso 1 1 calc R . . C24' C 1.1840(5) 0.04610(13) 0.9757(3) 0.0963(15) Uani 1 1 d . . . H24B H 1.2382 0.0615 1.0228 0.116 Uiso 1 1 calc R . . N25' N 1.2606(4) -0.04346(12) 0.8299(3) 0.0976(12) Uani 1 1 d . . . N25 N 1.1707(4) 0.72253(14) 0.7844(2) 0.1006(12) Uani 1 1 d . . . C26' C 1.1751(5) -0.07717(15) 0.7849(4) 0.133(2) Uani 1 1 d . . . H26A H 1.2473 -0.0965 0.7628 0.200 Uiso 1 1 calc R . . H26B H 1.1036 -0.0664 0.7352 0.200 Uiso 1 1 calc R . . H26C H 1.1165 -0.0915 0.8261 0.200 Uiso 1 1 calc R . . C26 C 1.2999(5) 0.70046(17) 0.7546(3) 0.1322(19) Uani 1 1 d . . . H26D H 1.3809 0.7201 0.7444 0.198 Uiso 1 1 calc R . . H26E H 1.2640 0.6859 0.6996 0.198 Uiso 1 1 calc R . . H26F H 1.3417 0.6806 0.7999 0.198 Uiso 1 1 calc R . . C27' C 1.4248(5) -0.05105(14) 0.8616(3) 0.1143(16) Uani 1 1 d . . . H27A H 1.4619 -0.0741 0.8289 0.172 Uiso 1 1 calc R . . H27B H 1.4369 -0.0578 0.9247 0.172 Uiso 1 1 calc R . . H27C H 1.4850 -0.0263 0.8525 0.172 Uiso 1 1 calc R . . C27 C 1.1739(6) 0.76803(16) 0.7839(3) 0.1265(18) Uani 1 1 d . . . H27D H 1.2741 0.7775 0.7693 0.190 Uiso 1 1 calc R . . H27E H 1.1589 0.7784 0.8424 0.190 Uiso 1 1 calc R . . H27F H 1.0911 0.7784 0.7398 0.190 Uiso 1 1 calc R . . N1A N 0.3085(7) 0.3355(3) 0.7134(3) 0.0914(14) Uiso 0.689(3) 1 d PD A 1 C2A C 0.3406(7) 0.31735(19) 0.7943(4) 0.097(2) Uiso 0.689(3) 1 d PD A 1 H2A H 0.4298 0.3005 0.8059 0.117 Uiso 0.689(3) 1 calc PR A 1 C3A C 0.1717(9) 0.3602(2) 0.6917(6) 0.164(3) Uiso 0.689(3) 1 d PD A 1 H31A H 0.1628 0.3685 0.6296 0.245 Uiso 0.689(3) 1 calc PR A 1 H32A H 0.1788 0.3847 0.7292 0.245 Uiso 0.689(3) 1 calc PR A 1 H33A H 0.0805 0.3441 0.7014 0.245 Uiso 0.689(3) 1 calc PR A 1 C4A C 0.3985(9) 0.3251(2) 0.6433(5) 0.144(3) Uiso 0.689(3) 1 d PD A 1 H41A H 0.4817 0.3061 0.6661 0.216 Uiso 0.689(3) 1 calc PR A 1 H42A H 0.4433 0.3502 0.6218 0.216 Uiso 0.689(3) 1 calc PR A 1 H43A H 0.3314 0.3120 0.5947 0.216 Uiso 0.689(3) 1 calc PR A 1 O5A O 0.2551(6) 0.32220(17) 0.8549(3) 0.0788(12) Uiso 0.689(3) 1 d PD A 1 N1B N 0.2721(13) 0.3330(6) 0.7169(6) 0.0914(14) Uiso 0.31 1 d PD A 2 C2B C 0.2064(11) 0.3324(4) 0.7931(8) 0.097(2) Uiso 0.31 1 d PD A 2 H2B H 0.0977 0.3353 0.7909 0.117 Uiso 0.311(3) 1 calc PR A 2 C3B C 0.4371(14) 0.3258(6) 0.7196(12) 0.164(3) Uiso 0.31 1 d PD A 2 H31B H 0.4677 0.3314 0.6614 0.245 Uiso 0.311(3) 1 calc PR A 2 H32B H 0.4606 0.2971 0.7359 0.245 Uiso 0.311(3) 1 calc PR A 2 H33B H 0.4942 0.3441 0.7635 0.245 Uiso 0.311(3) 1 calc PR A 2 C4B C 0.1874(17) 0.3470(5) 0.6346(8) 0.144(3) Uiso 0.31 1 d PD A 2 H41B H 0.0828 0.3551 0.6442 0.216 Uiso 0.311(3) 1 calc PR A 2 H42B H 0.1814 0.3247 0.5910 0.216 Uiso 0.311(3) 1 calc PR A 2 H43B H 0.2407 0.3707 0.6128 0.216 Uiso 0.311(3) 1 calc PR A 2 O5B O 0.2930(14) 0.3280(4) 0.8686(6) 0.0788(12) Uiso 0.31 1 d PD A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0456(17) 0.063(2) 0.065(2) -0.0046(18) 0.0088(15) 0.0081(18) C2' 0.043(2) 0.068(3) 0.065(3) -0.004(2) 0.0045(19) 0.004(2) C2 0.048(2) 0.073(3) 0.064(3) 0.004(2) 0.005(2) 0.003(2) C3' 0.046(2) 0.079(3) 0.088(3) -0.005(2) 0.007(2) 0.003(2) C3 0.048(3) 0.079(3) 0.093(3) -0.004(3) 0.014(2) 0.018(2) C4 0.045(2) 0.099(3) 0.102(3) -0.004(3) 0.018(2) 0.009(3) C5 0.055(3) 0.082(3) 0.087(3) -0.004(3) 0.014(2) 0.017(3) C5' 0.043(2) 0.074(3) 0.074(3) -0.007(2) 0.008(2) 0.002(2) N6 0.058(2) 0.057(2) 0.087(2) -0.0008(17) 0.0137(18) 0.0117(18) N6' 0.0515(18) 0.0562(19) 0.075(2) 0.0036(16) 0.0141(16) 0.0044(16) O7' 0.0647(18) 0.0676(18) 0.127(2) -0.0039(17) 0.0331(16) -0.0079(15) O7 0.0679(18) 0.0697(19) 0.164(3) -0.0060(19) 0.0328(18) 0.0158(16) C8' 0.052(2) 0.055(2) 0.058(2) 0.0031(19) 0.0091(19) 0.005(2) C8 0.062(3) 0.063(3) 0.067(3) 0.001(2) 0.008(2) 0.006(2) C9' 0.048(2) 0.071(3) 0.072(3) -0.006(2) 0.004(2) 0.006(2) C9 0.069(3) 0.065(3) 0.104(3) -0.003(2) 0.021(2) 0.012(2) C10' 0.063(3) 0.060(2) 0.073(3) -0.004(2) 0.005(2) -0.007(2) C10 0.087(3) 0.060(3) 0.114(4) -0.003(3) 0.016(3) -0.001(3) C11' 0.056(3) 0.061(3) 0.067(3) 0.004(2) 0.015(2) 0.008(2) C11 0.064(3) 0.087(3) 0.074(3) 0.004(2) 0.009(2) -0.008(3) C12' 0.053(2) 0.060(3) 0.112(3) -0.002(2) 0.020(2) -0.006(2) C12 0.063(3) 0.075(3) 0.106(4) -0.001(3) 0.013(2) 0.014(3) C13' 0.049(2) 0.050(2) 0.110(3) 0.001(2) 0.020(2) 0.002(2) C13 0.057(3) 0.072(3) 0.101(3) 0.000(3) 0.012(2) 0.005(2) C14' 0.063(3) 0.065(3) 0.076(3) 0.003(2) 0.011(2) 0.005(2) C14 0.102(4) 0.084(3) 0.090(3) -0.006(3) 0.001(3) 0.019(3) C15' 0.081(3) 0.057(2) 0.091(3) 0.001(2) 0.006(3) 0.011(2) C15 0.079(3) 0.122(4) 0.087(3) -0.017(3) 0.002(3) 0.022(3) C16' 0.070(3) 0.051(2) 0.085(3) 0.006(2) -0.001(2) 0.006(2) C16 0.054(3) 0.116(4) 0.072(3) -0.004(3) 0.008(2) -0.013(3) S17' 0.0653(7) 0.0789(7) 0.1124(9) -0.0106(7) -0.0046(6) 0.0117(6) S17 0.1055(9) 0.0810(8) 0.0982(9) -0.0054(7) 0.0111(7) 0.0033(7) C18 0.075(3) 0.071(3) 0.060(3) -0.003(2) 0.001(2) -0.002(3) C18' 0.057(2) 0.060(2) 0.085(3) 0.004(2) 0.002(2) 0.001(2) C19' 0.066(3) 0.064(3) 0.081(3) 0.002(2) -0.006(2) -0.001(2) C19 0.052(3) 0.097(4) 0.072(3) -0.008(3) 0.010(2) -0.007(3) N20 0.077(3) 0.086(3) 0.109(3) -0.013(2) 0.013(2) -0.006(2) N20' 0.070(2) 0.061(2) 0.108(3) -0.0075(19) -0.004(2) 0.0151(19) C21' 0.073(3) 0.073(3) 0.096(3) -0.010(3) 0.000(3) 0.001(2) C21 0.058(3) 0.105(4) 0.066(3) -0.007(3) 0.008(2) 0.004(3) C22' 0.066(3) 0.069(3) 0.095(4) 0.007(3) 0.005(3) 0.006(2) C22 0.070(3) 0.091(3) 0.068(3) -0.003(3) 0.010(2) -0.007(3) C23 0.076(3) 0.079(3) 0.090(3) -0.008(3) 0.009(3) -0.011(3) C23' 0.065(3) 0.087(3) 0.116(4) -0.010(3) -0.016(3) 0.013(3) C24 0.073(3) 0.078(3) 0.095(3) -0.011(3) 0.014(2) -0.001(3) C24' 0.075(3) 0.073(3) 0.130(4) -0.024(3) -0.024(3) 0.017(3) N25' 0.075(3) 0.089(3) 0.128(3) -0.019(2) 0.009(2) 0.024(2) N25 0.072(3) 0.126(4) 0.108(3) 0.001(3) 0.029(2) -0.027(3) C26' 0.103(4) 0.117(4) 0.177(5) -0.069(4) 0.011(3) 0.006(3) C26 0.070(3) 0.207(6) 0.126(4) 0.001(4) 0.038(3) -0.018(4) C27' 0.076(3) 0.111(4) 0.153(5) -0.013(3) 0.006(3) 0.032(3) C27 0.125(4) 0.119(4) 0.140(5) 0.009(4) 0.034(3) -0.046(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2' 1.326(4) . ? N1 C2 1.329(4) . ? C2' C3' 1.389(4) . ? C2' C5' 1.501(5) . ? C2 C3 1.382(4) . ? C2 C5 1.503(5) . ? C3' C4 1.364(5) . ? C3' H3'A 0.9300 . ? C3 C4 1.366(5) . ? C3 H3A 0.9300 . ? C4 H4A 0.9300 . ? C5 O7 1.221(4) . ? C5 N6 1.350(4) . ? C5' O7' 1.214(4) . ? C5' N6' 1.347(4) . ? N6 C8 1.408(4) . ? N6 H6A 0.8600 . ? N6' C8' 1.412(4) . ? N6' H6'A 0.8600 . ? C8' C9' 1.371(4) . ? C8' C13' 1.375(4) . ? C8 C13 1.387(4) . ? C8 C9 1.391(5) . ? C9' C10' 1.379(4) . ? C9' H9'A 0.9300 . ? C9 C10 1.378(5) . ? C9 H9A 0.9300 . ? C10' C11' 1.388(4) . ? C10' H10A 0.9300 . ? C10 C11 1.393(5) . ? C10 H10B 0.9300 . ? C11' C12' 1.391(4) . ? C11' C14' 1.461(4) . ? C11 C12 1.381(5) . ? C11 C14 1.502(5) . ? C12' C13' 1.367(4) . ? C12' H12A 0.9300 . ? C12 C13 1.358(5) . ? C12 H12B 0.9300 . ? C13' H13A 0.9300 . ? C13 H13B 0.9300 . ? C14' C15' 1.330(4) . ? C14' H14A 0.9300 . ? C14 C15 1.276(5) . ? C14 H14B 0.9300 . ? C15' C16' 1.464(5) . ? C15' H15A 0.9300 . ? C15 C16 1.509(6) . ? C15 H15B 0.9300 . ? C16' N20' 1.289(4) . ? C16' S17' 1.749(4) . ? C16 N20 1.274(5) . ? C16 S17 1.760(4) . ? S17' C18' 1.730(4) . ? S17 C18 1.741(4) . ? C18 C19 1.393(5) . ? C18 C21 1.396(5) . ? C18' C19' 1.387(5) . ? C18' C21' 1.394(5) . ? C19' N20' 1.383(4) . ? C19' C24' 1.397(5) . ? C19 N20 1.374(5) . ? C19 C24 1.379(5) . ? C21' C22' 1.403(5) . ? C21' H21A 0.9300 . ? C21 C22 1.387(5) . ? C21 H21B 0.9300 . ? C22' N25' 1.393(5) . ? C22' C23' 1.398(5) . ? C22 N25 1.383(5) . ? C22 C23 1.395(5) . ? C23 C24 1.354(5) . ? C23 H23A 0.9300 . ? C23' C24' 1.358(5) . ? C23' H23B 0.9300 . ? C24 H24A 0.9300 . ? C24' H24B 0.9300 . ? N25' C26' 1.416(5) . ? N25' C27' 1.441(4) . ? N25 C26 1.430(5) . ? N25 C27 1.448(5) . ? C26' H26A 0.9600 . ? C26' H26B 0.9600 . ? C26' H26C 0.9600 . ? C26 H26D 0.9600 . ? C26 H26E 0.9600 . ? C26 H26F 0.9600 . ? C27' H27A 0.9600 . ? C27' H27B 0.9600 . ? C27' H27C 0.9600 . ? C27 H27D 0.9600 . ? C27 H27E 0.9600 . ? C27 H27F 0.9600 . ? N1A C2A 1.337(6) . ? N1A C3A 1.409(5) . ? N1A C4A 1.421(5) . ? C2A O5A 1.248(7) . ? C2A H2A 0.9300 . ? C3A H31A 0.9600 . ? C3A H32A 0.9600 . ? C3A H33A 0.9600 . ? C4A H41A 0.9600 . ? C4A H42A 0.9600 . ? C4A H43A 0.9600 . ? N1B C2B 1.338(7) . ? N1B C4B 1.414(6) . ? N1B C3B 1.424(6) . ? C2B O5B 1.274(8) . ? C2B H2B 0.9300 . ? C3B H31B 0.9600 . ? C3B H32B 0.9600 . ? C3B H33B 0.9600 . ? C4B H41B 0.9600 . ? C4B H42B 0.9600 . ? C4B H43B 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2' N1 C2 117.0(3) . . ? N1 C2' C3' 122.9(3) . . ? N1 C2' C5' 119.2(3) . . ? C3' C2' C5' 117.9(4) . . ? N1 C2 C3 123.6(4) . . ? N1 C2 C5 119.2(3) . . ? C3 C2 C5 117.2(4) . . ? C4 C3' C2' 119.0(4) . . ? C4 C3' H3'A 120.5 . . ? C2' C3' H3'A 120.5 . . ? C4 C3 C2 118.5(4) . . ? C4 C3 H3A 120.7 . . ? C2 C3 H3A 120.7 . . ? C3' C4 C3 118.9(4) . . ? C3' C4 H4A 120.6 . . ? C3 C4 H4A 120.6 . . ? O7 C5 N6 124.0(4) . . ? O7 C5 C2 120.3(4) . . ? N6 C5 C2 115.7(4) . . ? O7' C5' N6' 124.4(4) . . ? O7' C5' C2' 121.0(3) . . ? N6' C5' C2' 114.6(4) . . ? C5 N6 C8 128.6(3) . . ? C5 N6 H6A 115.7 . . ? C8 N6 H6A 115.7 . . ? C5' N6' C8' 127.3(3) . . ? C5' N6' H6'A 116.3 . . ? C8' N6' H6'A 116.3 . . ? C9' C8' C13' 119.0(3) . . ? C9' C8' N6' 122.3(3) . . ? C13' C8' N6' 118.6(3) . . ? C13 C8 C9 118.8(4) . . ? C13 C8 N6 117.8(3) . . ? C9 C8 N6 123.4(4) . . ? C8' C9' C10' 119.6(3) . . ? C8' C9' H9'A 120.2 . . ? C10' C9' H9'A 120.2 . . ? C10 C9 C8 119.6(4) . . ? C10 C9 H9A 120.2 . . ? C8 C9 H9A 120.2 . . ? C9' C10' C11' 122.3(3) . . ? C9' C10' H10A 118.9 . . ? C11' C10' H10A 118.9 . . ? C9 C10 C11 122.0(4) . . ? C9 C10 H10B 119.0 . . ? C11 C10 H10B 119.0 . . ? C10' C11' C12' 116.8(3) . . ? C10' C11' C14' 120.0(3) . . ? C12' C11' C14' 123.2(3) . . ? C12 C11 C10 116.6(4) . . ? C12 C11 C14 120.0(4) . . ? C10 C11 C14 123.4(4) . . ? C13' C12' C11' 120.8(3) . . ? C13' C12' H12A 119.6 . . ? C11' C12' H12A 119.6 . . ? C13 C12 C11 122.7(4) . . ? C13 C12 H12B 118.6 . . ? C11 C12 H12B 118.6 . . ? C12' C13' C8' 121.4(3) . . ? C12' C13' H13A 119.3 . . ? C8' C13' H13A 119.3 . . ? C12 C13 C8 120.3(4) . . ? C12 C13 H13B 119.9 . . ? C8 C13 H13B 119.9 . . ? C15' C14' C11' 125.7(4) . . ? C15' C14' H14A 117.2 . . ? C11' C14' H14A 117.2 . . ? C15 C14 C11 124.9(5) . . ? C15 C14 H14B 117.5 . . ? C11 C14 H14B 117.5 . . ? C14' C15' C16' 126.8(4) . . ? C14' C15' H15A 116.6 . . ? C16' C15' H15A 116.6 . . ? C14 C15 C16 126.3(5) . . ? C14 C15 H15B 116.9 . . ? C16 C15 H15B 116.9 . . ? N20' C16' C15' 122.8(4) . . ? N20' C16' S17' 116.1(3) . . ? C15' C16' S17' 121.2(3) . . ? N20 C16 C15 120.4(4) . . ? N20 C16 S17 117.7(4) . . ? C15 C16 S17 121.9(4) . . ? C18' S17' C16' 88.8(2) . . ? C18 S17 C16 87.5(2) . . ? C19 C18 C21 121.5(4) . . ? C19 C18 S17 108.9(3) . . ? C21 C18 S17 129.6(4) . . ? C19' C18' C21' 122.3(4) . . ? C19' C18' S17' 109.1(3) . . ? C21' C18' S17' 128.6(3) . . ? N20' C19' C18' 116.0(4) . . ? N20' C19' C24' 125.9(4) . . ? C18' C19' C24' 118.1(4) . . ? N20 C19 C24 124.6(4) . . ? N20 C19 C18 116.6(4) . . ? C24 C19 C18 118.7(4) . . ? C16 N20 C19 109.3(4) . . ? C16' N20' C19' 110.1(3) . . ? C18' C21' C22' 119.3(4) . . ? C18' C21' H21A 120.3 . . ? C22' C21' H21A 120.3 . . ? C22 C21 C18 119.2(4) . . ? C22 C21 H21B 120.4 . . ? C18 C21 H21B 120.4 . . ? N25' C22' C23' 122.3(4) . . ? N25' C22' C21' 120.5(4) . . ? C23' C22' C21' 117.1(4) . . ? N25 C22 C21 121.3(4) . . ? N25 C22 C23 120.9(4) . . ? C21 C22 C23 117.8(4) . . ? C24 C23 C22 123.2(4) . . ? C24 C23 H23A 118.4 . . ? C22 C23 H23A 118.4 . . ? C24' C23' C22' 123.5(4) . . ? C24' C23' H23B 118.3 . . ? C22' C23' H23B 118.3 . . ? C23 C24 C19 119.6(4) . . ? C23 C24 H24A 120.2 . . ? C19 C24 H24A 120.2 . . ? C23' C24' C19' 119.7(4) . . ? C23' C24' H24B 120.1 . . ? C19' C24' H24B 120.1 . . ? C22' N25' C26' 120.8(4) . . ? C22' N25' C27' 119.2(4) . . ? C26' N25' C27' 116.6(4) . . ? C22 N25 C26 120.8(4) . . ? C22 N25 C27 120.6(4) . . ? C26 N25 C27 118.3(4) . . ? N25' C26' H26A 109.5 . . ? N25' C26' H26B 109.5 . . ? H26A C26' H26B 109.5 . . ? N25' C26' H26C 109.5 . . ? H26A C26' H26C 109.5 . . ? H26B C26' H26C 109.5 . . ? N25 C26 H26D 109.5 . . ? N25 C26 H26E 109.5 . . ? H26D C26 H26E 109.5 . . ? N25 C26 H26F 109.5 . . ? H26D C26 H26F 109.5 . . ? H26E C26 H26F 109.5 . . ? N25' C27' H27A 109.5 . . ? N25' C27' H27B 109.5 . . ? H27A C27' H27B 109.5 . . ? N25' C27' H27C 109.5 . . ? H27A C27' H27C 109.5 . . ? H27B C27' H27C 109.5 . . ? N25 C27 H27D 109.5 . . ? N25 C27 H27E 109.5 . . ? H27D C27 H27E 109.5 . . ? N25 C27 H27F 109.5 . . ? H27D C27 H27F 109.5 . . ? H27E C27 H27F 109.5 . . ? C2A N1A C3A 120.9(6) . . ? C2A N1A C4A 120.2(6) . . ? C3A N1A C4A 118.3(7) . . ? O5A C2A N1A 122.4(6) . . ? O5A C2A H2A 118.8 . . ? N1A C2A H2A 118.8 . . ? N1A C3A H31A 109.5 . . ? N1A C3A H32A 109.5 . . ? H31A C3A H32A 109.5 . . ? N1A C3A H33A 109.5 . . ? H31A C3A H33A 109.5 . . ? H32A C3A H33A 109.5 . . ? N1A C4A H41A 109.5 . . ? N1A C4A H42A 109.5 . . ? H41A C4A H42A 109.5 . . ? N1A C4A H43A 109.5 . . ? H41A C4A H43A 109.5 . . ? H42A C4A H43A 109.5 . . ? C2B N1B C4B 121.5(8) . . ? C2B N1B C3B 120.0(8) . . ? C4B N1B C3B 117.7(10) . . ? O5B C2B N1B 119.9(7) . . ? O5B C2B H2B 120.1 . . ? N1B C2B H2B 120.1 . . ? N1B C3B H31B 109.5 . . ? N1B C3B H32B 109.5 . . ? H31B C3B H32B 109.5 . . ? N1B C3B H33B 109.5 . . ? H31B C3B H33B 109.5 . . ? H32B C3B H33B 109.5 . . ? N1B C4B H41B 109.5 . . ? N1B C4B H42B 109.5 . . ? H41B C4B H42B 109.5 . . ? N1B C4B H43B 109.5 . . ? H41B C4B H43B 109.5 . . ? H42B C4B H43B 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 C2 N1 C2' C3' -0.4(5) . . . . ? C2 N1 C2' C5' -179.4(3) . . . . ? C2' N1 C2 C3 0.0(5) . . . . ? C2' N1 C2 C5 179.3(3) . . . . ? N1 C2' C3' C4 0.4(5) . . . . ? C5' C2' C3' C4 179.4(3) . . . . ? N1 C2 C3 C4 0.2(5) . . . . ? C5 C2 C3 C4 -179.0(3) . . . . ? C2' C3' C4 C3 -0.1(6) . . . . ? C2 C3 C4 C3' -0.2(6) . . . . ? N1 C2 C5 O7 177.3(4) . . . . ? C3 C2 C5 O7 -3.4(5) . . . . ? N1 C2 C5 N6 -3.2(5) . . . . ? C3 C2 C5 N6 176.0(3) . . . . ? N1 C2' C5' O7' 177.5(3) . . . . ? C3' C2' C5' O7' -1.6(5) . . . . ? N1 C2' C5' N6' -0.5(4) . . . . ? C3' C2' C5' N6' -179.5(3) . . . . ? O7 C5 N6 C8 -0.4(6) . . . . ? C2 C5 N6 C8 -179.8(3) . . . . ? O7' C5' N6' C8' -1.7(6) . . . . ? C2' C5' N6' C8' 176.2(3) . . . . ? C5' N6' C8' C9' 28.6(5) . . . . ? C5' N6' C8' C13' -154.6(3) . . . . ? C5 N6 C8 C13 178.5(3) . . . . ? C5 N6 C8 C9 0.3(6) . . . . ? C13' C8' C9' C10' 1.2(5) . . . . ? N6' C8' C9' C10' 178.0(3) . . . . ? C13 C8 C9 C10 1.0(6) . . . . ? N6 C8 C9 C10 179.1(3) . . . . ? C8' C9' C10' C11' 0.9(5) . . . . ? C8 C9 C10 C11 0.0(6) . . . . ? C9' C10' C11' C12' -1.5(5) . . . . ? C9' C10' C11' C14' 178.8(3) . . . . ? C9 C10 C11 C12 -1.0(6) . . . . ? C9 C10 C11 C14 -178.6(4) . . . . ? C10' C11' C12' C13' -0.1(6) . . . . ? C14' C11' C12' C13' 179.6(3) . . . . ? C10 C11 C12 C13 1.0(6) . . . . ? C14 C11 C12 C13 178.7(4) . . . . ? C11' C12' C13' C8' 2.2(6) . . . . ? C9' C8' C13' C12' -2.7(6) . . . . ? N6' C8' C13' C12' -179.7(3) . . . . ? C11 C12 C13 C8 0.0(6) . . . . ? C9 C8 C13 C12 -1.0(6) . . . . ? N6 C8 C13 C12 -179.3(3) . . . . ? C10' C11' C14' C15' -159.0(4) . . . . ? C12' C11' C14' C15' 21.3(6) . . . . ? C12 C11 C14 C15 -177.7(4) . . . . ? C10 C11 C14 C15 -0.2(7) . . . . ? C11' C14' C15' C16' -176.0(3) . . . . ? C11 C14 C15 C16 177.9(4) . . . . ? C14' C15' C16' N20' -169.7(4) . . . . ? C14' C15' C16' S17' 12.3(6) . . . . ? C14 C15 C16 N20 -174.1(5) . . . . ? C14 C15 C16 S17 7.0(6) . . . . ? N20' C16' S17' C18' -0.5(3) . . . . ? C15' C16' S17' C18' 177.6(3) . . . . ? N20 C16 S17 C18 0.4(4) . . . . ? C15 C16 S17 C18 179.4(3) . . . . ? C16 S17 C18 C19 -0.2(3) . . . . ? C16 S17 C18 C21 -178.9(4) . . . . ? C16' S17' C18' C19' 0.7(3) . . . . ? C16' S17' C18' C21' -178.2(4) . . . . ? C21' C18' C19' N20' 178.2(3) . . . . ? S17' C18' C19' N20' -0.8(4) . . . . ? C21' C18' C19' C24' 0.4(6) . . . . ? S17' C18' C19' C24' -178.6(3) . . . . ? C21 C18 C19 N20 178.9(3) . . . . ? S17 C18 C19 N20 0.0(4) . . . . ? C21 C18 C19 C24 0.1(6) . . . . ? S17 C18 C19 C24 -178.7(3) . . . . ? C15 C16 N20 C19 -179.4(3) . . . . ? S17 C16 N20 C19 -0.4(5) . . . . ? C24 C19 N20 C16 178.9(4) . . . . ? C18 C19 N20 C16 0.3(5) . . . . ? C15' C16' N20' C19' -177.9(3) . . . . ? S17' C16' N20' C19' 0.1(4) . . . . ? C18' C19' N20' C16' 0.4(5) . . . . ? C24' C19' N20' C16' 178.1(4) . . . . ? C19' C18' C21' C22' -1.2(6) . . . . ? S17' C18' C21' C22' 177.6(3) . . . . ? C19 C18 C21 C22 -0.7(5) . . . . ? S17 C18 C21 C22 177.9(3) . . . . ? C18' C21' C22' N25' -177.5(4) . . . . ? C18' C21' C22' C23' 1.2(6) . . . . ? C18 C21 C22 N25 -179.0(3) . . . . ? C18 C21 C22 C23 0.5(5) . . . . ? N25 C22 C23 C24 179.6(4) . . . . ? C21 C22 C23 C24 0.1(6) . . . . ? N25' C22' C23' C24' 178.1(4) . . . . ? C21' C22' C23' C24' -0.6(6) . . . . ? C22 C23 C24 C19 -0.6(6) . . . . ? N20 C19 C24 C23 -178.1(4) . . . . ? C18 C19 C24 C23 0.5(6) . . . . ? C22' C23' C24' C19' -0.1(7) . . . . ? N20' C19' C24' C23' -177.3(4) . . . . ? C18' C19' C24' C23' 0.3(6) . . . . ? C23' C22' N25' C26' 155.9(4) . . . . ? C21' C22' N25' C26' -25.4(6) . . . . ? C23' C22' N25' C27' -2.4(6) . . . . ? C21' C22' N25' C27' 176.3(4) . . . . ? C21 C22 N25 C26 5.4(6) . . . . ? C23 C22 N25 C26 -174.1(4) . . . . ? C21 C22 N25 C27 178.4(4) . . . . ? C23 C22 N25 C27 -1.1(6) . . . . ? C3A N1A C2A O5A -2.2(12) . . . . ? C4A N1A C2A O5A -172.6(7) . . . . ? C4B N1B C2B O5B -165.7(16) . . . . ? C3B N1B C2B O5B 4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.434 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.037 data_dmsorev _database_code_depnum_ccdc_archive 'CCDC 234957' _audit_creation_method SHELXL _chemical_name_systematic ; N,N'-bis(4-{(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl] vinyl}phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide tetrahydrofuran? ; _chemical_name_common ; N,N'-bis(4-((E)-2-(6-(dimethylamino)-1,3-benzothiazol-2-yl) vinyl)phenyl)pyridine-2,6-dicarboxamide dimethylsulfoxide tetrahydrofuran? ; _chemical_melting_point ? _chemical_formula_moiety 'C41 H35 N7 O2 S2 x C2 H6 O S x 2.5(C4 H8 O)' _chemical_formula_sum 'C53 H61 N7 O5.50 S3' _chemical_formula_weight 980.27 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 triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5978(16) _cell_length_b 12.400(2) _cell_length_c 26.453(4) _cell_angle_alpha 99.094(14) _cell_angle_beta 97.226(14) _cell_angle_gamma 107.448(17) _cell_volume 2611.3(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 45217 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 28 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.247 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 0.196 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KM4CCD diffractometer' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 1024 _diffrn_standards_number '1 frame' _diffrn_standards_interval_count '50 frame' _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30482 _diffrn_reflns_av_R_equivalents 0.1422 _diffrn_reflns_av_sigmaI/netI 0.2466 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.17 _diffrn_reflns_theta_max 23.00 _reflns_number_total 7217 _reflns_number_gt 1624 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KUMA CrysAlis CCD' _computing_cell_refinement 'CrysAlis RED' _computing_data_reduction 'CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CELLGRAF (Reck, Walther, Kretschmer)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1097P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7217 _refine_ls_number_parameters 571 _refine_ls_number_restraints 198 _refine_ls_R_factor_all 0.2976 _refine_ls_R_factor_gt 0.1123 _refine_ls_wR_factor_ref 0.3387 _refine_ls_wR_factor_gt 0.2606 _refine_ls_goodness_of_fit_ref 0.952 _refine_ls_restrained_S_all 0.964 _refine_ls_shift/su_max 0.097 _refine_ls_shift/su_mean 0.024 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N -0.0504(5) 0.2948(3) 0.17852(12) 0.0565(14) Uani 1 1 d D . . C2 C -0.1312(4) 0.3300(4) 0.14315(16) 0.0550(18) Uani 1 1 d D . . C3 C -0.3014(5) 0.3016(4) 0.13222(18) 0.075(2) Uani 1 1 d D . . H3 H -0.3514 0.3302 0.1066 0.090 Uiso 1 1 calc R . . C4 C -0.3958(6) 0.2309(4) 0.15945(15) 0.090(2) Uani 1 1 d D . . H4 H -0.5108 0.2108 0.1531 0.107 Uiso 1 1 calc R . . C5 C -0.0270(5) 0.4059(4) 0.11231(15) 0.068(2) Uani 1 1 d D . . N6 N 0.1391(4) 0.4230(3) 0.12264(13) 0.0621(15) Uani 1 1 d D . . H6 H 0.1742 0.3926 0.1469 0.074 Uiso 1 1 calc R . . O7 O -0.1022(4) 0.4440(3) 0.07859(14) 0.1009(16) Uani 1 1 d D . . C8 C 0.2592(4) 0.4868(3) 0.09673(15) 0.0656(19) Uani 1 1 d D . . C9 C 0.4174(4) 0.4863(4) 0.11189(18) 0.071(2) Uani 1 1 d D . . H9 H 0.4385 0.4447 0.1367 0.086 Uiso 1 1 calc R . . C10 C 0.5445(5) 0.5470(3) 0.09054(15) 0.070(2) Uani 1 1 d D . . H10 H 0.6521 0.5480 0.1014 0.084 Uiso 1 1 calc R . . C11 C 0.5123(4) 0.6069(3) 0.05273(15) 0.0540(18) Uani 1 1 d D . . C12 C 0.3515(4) 0.6048(4) 0.03778(18) 0.077(2) Uani 1 1 d D . . H12 H 0.3287 0.6444 0.0122 0.092 Uiso 1 1 calc R . . C13 C 0.2250(6) 0.5458(4) 0.05970(16) 0.073(2) Uani 1 1 d D . . H13 H 0.1174 0.5459 0.0496 0.088 Uiso 1 1 calc R . . C14 C 0.6612(6) 0.6729(4) 0.03156(16) 0.072(2) Uani 1 1 d D . . H14 H 0.7662 0.6730 0.0454 0.086 Uiso 1 1 calc R . . C15 C 0.6456(5) 0.7296(4) -0.00557(17) 0.082(2) Uani 1 1 d D . . H15 H 0.5404 0.7315 -0.0178 0.098 Uiso 1 1 calc R . . C16 C 0.7906(4) 0.7934(4) -0.03016(16) 0.0578(19) Uani 1 1 d D . . S17 S 0.9953(2) 0.81305(13) -0.00335(6) 0.0817(6) Uani 1 1 d D . . C18 C 1.0576(4) 0.8912(3) -0.05081(15) 0.0589(18) Uani 1 1 d D . . C19 C 0.9153(5) 0.8941(4) -0.08154(16) 0.070(2) Uani 1 1 d D . . N20 N 0.7638(5) 0.8429(3) -0.06833(16) 0.0812(18) Uani 1 1 d D . . C21 C 1.2157(5) 0.9447(4) -0.05974(17) 0.068(2) Uani 1 1 d D . . H21 H 1.3085 0.9416 -0.0386 0.082 Uiso 1 1 calc R . . C22 C 1.2334(4) 1.0019(4) -0.09982(16) 0.0648(19) Uani 1 1 d D . . C23 C 1.0893(5) 1.0053(4) -0.12951(18) 0.073(2) Uani 1 1 d D . . H23 H 1.1017 1.0456 -0.1563 0.087 Uiso 1 1 calc R . . C24 C 0.9318(5) 0.9541(4) -0.12228(17) 0.069(2) Uani 1 1 d D . . H24 H 0.8399 0.9588 -0.1434 0.083 Uiso 1 1 calc R . . N25 N 1.3855(4) 1.0567(3) -0.10939(13) 0.0839(18) Uani 1 1 d D . . C26 C 1.5339(5) 1.0579(5) -0.0754(2) 0.106(3) Uani 1 1 d D . . H26A H 1.5569 1.1162 -0.0443 0.159 Uiso 1 1 calc R . . H26B H 1.6263 1.0747 -0.0931 0.159 Uiso 1 1 calc R . . H26C H 1.5159 0.9838 -0.0663 0.159 Uiso 1 1 calc R . . C27 C 1.4040(7) 1.1236(4) -0.15075(19) 0.114(3) Uani 1 1 d D . . H27A H 1.3354 1.0764 -0.1828 0.171 Uiso 1 1 calc R . . H27B H 1.5178 1.1477 -0.1549 0.171 Uiso 1 1 calc R . . H27C H 1.3709 1.1904 -0.1414 0.171 Uiso 1 1 calc R . . C2' C -0.1440(5) 0.2264(4) 0.20415(17) 0.0713(17) Uiso 1 1 d D . . C3' C -0.3154(5) 0.1909(4) 0.19644(19) 0.074(2) Uani 1 1 d D . . H3' H -0.3739 0.1416 0.2157 0.089 Uiso 1 1 calc R . . C5' C -0.0559(5) 0.1855(4) 0.24627(17) 0.0763(18) Uiso 1 1 d D . . N6' N 0.1120(4) 0.2247(3) 0.25502(14) 0.0707(16) Uani 1 1 d D . . H6' H 0.1558 0.2672 0.2344 0.085 Uiso 1 1 calc R . . O7' O -0.1337(5) 0.1199(3) 0.27314(15) 0.1086(17) Uani 1 1 d D . . C8' C 0.2256(4) 0.2055(4) 0.29330(13) 0.072(2) Uani 1 1 d D . . C9' C 0.1873(5) 0.1828(4) 0.34044(14) 0.080(2) Uani 1 1 d D . . H9' H 0.0817 0.1742 0.3477 0.096 Uiso 1 1 calc R . . C10' C 0.3092(5) 0.1732(5) 0.3762(2) 0.113(3) Uani 1 1 d D . . H10' H 0.2861 0.1606 0.4086 0.136 Uiso 1 1 calc R . . C11' C 0.4665(5) 0.1818(5) 0.36580(14) 0.100(2) Uani 1 1 d D . . C12' C 0.4980(6) 0.2006(4) 0.31725(15) 0.091(2) Uani 1 1 d D . . H12' H 0.6020 0.2063 0.3092 0.109 Uiso 1 1 calc R . . C13' C 0.3776(5) 0.2109(4) 0.28096(18) 0.073(2) Uani 1 1 d D . . H13' H 0.3989 0.2215 0.2482 0.087 Uiso 1 1 calc R . . C14' C 0.6200(8) 0.1770(4) 0.40149(17) 0.146(4) Uani 1 1 d D . . H14' H 0.7241 0.1972 0.3922 0.175 Uiso 1 1 calc R . . C15' C 0.5991(7) 0.1448(5) 0.4435(2) 0.154(4) Uani 1 1 d D . . H15' H 0.4973 0.1230 0.4542 0.184 Uiso 1 1 calc R . . C16' C 0.7644(6) 0.1457(6) 0.4753(2) 0.139(3) Uiso 1 1 d D . . S17' S 0.9714(3) 0.19187(19) 0.46721(7) 0.1473(10) Uani 1 1 d D . . C18' C 1.0258(5) 0.1531(4) 0.52549(16) 0.090(2) Uani 1 1 d D . . C19' C 0.8883(6) 0.1093(5) 0.5484(2) 0.143(4) Uani 1 1 d D . . N20' N 0.7451(5) 0.1053(4) 0.51670(19) 0.124(3) Uani 1 1 d D . . C21' C 1.1875(6) 0.1670(5) 0.54869(19) 0.123(3) Uani 1 1 d D . . H21' H 1.2774 0.1981 0.5332 0.147 Uiso 1 1 calc R . . C22' C 1.2087(5) 0.1331(5) 0.59513(19) 0.105(3) Uani 1 1 d D . . C23' C 1.0727(6) 0.0831(6) 0.6177(3) 0.172(4) Uani 1 1 d D . . H23' H 1.0901 0.0557 0.6480 0.206 Uiso 1 1 calc RD . . C24' C 0.9167(8) 0.0739(6) 0.5963(2) 0.201(5) Uani 1 1 d D . . H24' H 0.8286 0.0445 0.6128 0.242 Uiso 1 1 calc R . . N25' N 1.3461(4) 0.1338(4) 0.62690(14) 0.121(2) Uani 1 1 d D . . C26' C 1.4947(6) 0.1630(7) 0.6035(3) 0.158(4) Uani 1 1 d D . . H26D H 1.4755 0.1105 0.5708 0.237 Uiso 1 1 calc R . . H26E H 1.5862 0.1571 0.6265 0.237 Uiso 1 1 calc R . . H26F H 1.5200 0.2405 0.5979 0.237 Uiso 1 1 calc R . . C27' C 1.3449(11) 0.0761(5) 0.6712(2) 0.177(4) Uani 1 1 d D . . H27D H 1.3018 0.1137 0.6979 0.266 Uiso 1 1 calc RD . . H27E H 1.4560 0.0800 0.6846 0.266 Uiso 1 1 calc R . . H27F H 1.2763 -0.0034 0.6599 0.266 Uiso 1 1 calc RD . . O28A O 0.3555(6) 0.4110(3) 0.22093(14) 0.0845(15) Uiso 0.618(3) 1 d PD A 1 S29A S 0.5043(4) 0.4904(2) 0.25482(10) 0.1259(11) Uiso 0.618(3) 1 d PD A 1 C30A C 0.4685(11) 0.5293(8) 0.32093(17) 0.156(4) Uiso 0.618(3) 1 d PD A 1 H30A H 0.4120 0.4605 0.3322 0.235 Uiso 0.618(3) 1 calc PR A 1 H30B H 0.4018 0.5791 0.3213 0.235 Uiso 0.618(3) 1 calc PR A 1 H30C H 0.5729 0.5687 0.3440 0.235 Uiso 0.618(3) 1 calc PR A 1 C31A C 0.5384(13) 0.6371(3) 0.2428(4) 0.157(5) Uiso 0.618(3) 1 d PD A 1 H31A H 0.4355 0.6532 0.2401 0.236 Uiso 0.618(3) 1 calc PR A 1 H31B H 0.5798 0.6426 0.2109 0.236 Uiso 0.618(3) 1 calc PR A 1 H31C H 0.6177 0.6921 0.2711 0.236 Uiso 0.618(3) 1 calc PR A 1 O28B O 0.3163(7) 0.4330(5) 0.22667(18) 0.0845(15) Uiso 0.38 1 d PD A 2 S29B S 0.4179(5) 0.5381(4) 0.25904(15) 0.1259(11) Uiso 0.38 1 d PD A 2 C30B C 0.5162(12) 0.5202(10) 0.3213(2) 0.156(4) Uiso 0.38 1 d PD A 2 H30D H 0.4880 0.5655 0.3494 0.235 Uiso 0.382(3) 1 calc PR A 2 H30E H 0.6344 0.5454 0.3237 0.235 Uiso 0.382(3) 1 calc PR A 2 H30F H 0.4777 0.4402 0.3234 0.235 Uiso 0.382(3) 1 calc PR A 2 C31B C 0.6285(6) 0.5843(11) 0.2452(5) 0.157(5) Uiso 0.38 1 d PD A 2 H31D H 0.6822 0.5294 0.2525 0.236 Uiso 0.382(3) 1 calc PR A 2 H31E H 0.6901 0.6588 0.2666 0.236 Uiso 0.382(3) 1 calc PR A 2 H31F H 0.6235 0.5888 0.2091 0.236 Uiso 0.382(3) 1 calc PR A 2 O32A O 0.9332(2) 0.7730(3) 0.20535(12) 0.1262(17) Uiso 0.50 1 d PD B 3 C33A C 1.0249(3) 0.7325(2) 0.16873(11) 0.1262(17) Uiso 0.50 1 d PD B 3 C34A C 1.1990(2) 0.8141(4) 0.17939(10) 0.1262(17) Uiso 0.50 1 d PD B 3 C35A C 1.2216(2) 0.8855(3) 0.23279(12) 0.1262(17) Uiso 0.50 1 d PD B 3 C36A C 1.0500(3) 0.8692(3) 0.24331(12) 0.1262(17) Uiso 0.50 1 d PD B 3 O32B O 1.2639(2) 0.7961(3) 0.22959(12) 0.1262(17) Uiso 0.50 1 d PD C 4 C33B C 1.1644(3) 0.8385(2) 0.26303(11) 0.1262(17) Uiso 0.50 1 d PD C 4 C34B C 0.9928(2) 0.7526(4) 0.25149(11) 0.1262(17) Uiso 0.50 1 d PD C 4 C35B C 0.9787(2) 0.6772(3) 0.20019(13) 0.1262(17) Uiso 0.50 1 d PD C 4 C36B C 1.1492(3) 0.7077(3) 0.18769(11) 0.1262(17) Uiso 0.50 1 d PD C 4 O37A O 0.1302(4) 0.58927(19) 0.34820(8) 0.200(3) Uiso 0.50 1 d PD D 5 C38A C 0.0484(4) 0.64042(15) 0.38513(11) 0.200(3) Uiso 0.50 1 d PD D 5 C39A C 0.0000(3) 0.5642(2) 0.42280(9) 0.200(3) Uiso 0.50 1 d PD D 5 C40A C 0.0311(4) 0.45437(16) 0.40167(11) 0.200(3) Uiso 0.50 1 d PD D 5 C41A C 0.1564(3) 0.4907(2) 0.36706(13) 0.200(3) Uiso 0.50 1 d PD D 5 O37B O -0.1451(3) 0.4592(2) 0.37592(9) 0.200(3) Uiso 0.50 1 d PD E 6 C38B C -0.0547(4) 0.40307(16) 0.34436(11) 0.200(3) Uiso 0.50 1 d PD E 6 C39B C 0.0209(3) 0.4797(2) 0.30922(10) 0.200(3) Uiso 0.50 1 d PD E 6 C40B C -0.0753(4) 0.56276(19) 0.30825(9) 0.200(3) Uiso 0.50 1 d PD E 6 C41B C -0.1371(3) 0.5663(2) 0.35917(12) 0.200(3) Uiso 0.50 1 d PD E 6 O43 O 1.4664(3) 0.38839(17) 0.50825(11) 0.170(3) Uiso 0.50 1 d PD . 7 C44 C 1.5922(2) 0.4390(3) 0.47959(16) 0.170(3) Uiso 0.50 1 d PD . 7 C45 C 1.5350(5) 0.5202(3) 0.45069(12) 0.170(3) Uiso 0.50 1 d PD . 7 C46 C 1.4111(4) 0.5510(2) 0.4803(3) 0.170(3) Uiso 0.50 1 d PD . 7 C47 C 1.3472(3) 0.4495(3) 0.50585(15) 0.170(3) Uiso 0.50 1 d PD . 7 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.062(2) 0.051(2) 0.066(2) 0.030(2) 0.023(2) 0.019(2) C2 0.050(3) 0.052(3) 0.060(3) 0.012(3) 0.011(3) 0.012(3) C3 0.055(3) 0.113(4) 0.083(4) 0.045(3) 0.027(3) 0.046(3) C4 0.041(3) 0.140(5) 0.092(4) 0.037(4) 0.006(3) 0.032(3) C5 0.075(4) 0.075(4) 0.038(3) 0.001(3) -0.004(3) 0.014(3) N6 0.043(2) 0.077(3) 0.068(3) 0.005(2) -0.008(2) 0.033(2) O7 0.067(2) 0.156(3) 0.092(3) 0.058(2) 0.025(2) 0.034(2) C8 0.066(3) 0.082(4) 0.066(3) 0.031(3) 0.036(3) 0.032(3) C9 0.048(3) 0.082(4) 0.091(4) 0.030(3) 0.013(3) 0.024(3) C10 0.040(3) 0.087(4) 0.077(4) 0.022(3) -0.002(3) 0.017(3) C11 0.057(3) 0.032(3) 0.072(4) -0.002(3) 0.021(3) 0.016(2) C12 0.110(4) 0.065(3) 0.074(4) 0.019(3) 0.015(3) 0.054(3) C13 0.084(4) 0.075(4) 0.071(4) 0.027(3) 0.028(3) 0.029(3) C14 0.073(4) 0.068(4) 0.068(4) 0.009(3) -0.010(3) 0.025(3) C15 0.051(3) 0.113(4) 0.082(4) 0.004(4) 0.001(3) 0.041(3) C16 0.038(3) 0.054(3) 0.068(3) 0.001(3) 0.006(3) 0.003(3) S17 0.0862(11) 0.0812(11) 0.0745(10) 0.0266(9) 0.0166(9) 0.0166(9) C18 0.059(3) 0.054(3) 0.061(3) 0.004(3) -0.009(3) 0.027(3) C19 0.060(3) 0.064(4) 0.087(4) 0.017(3) 0.037(3) 0.012(3) N20 0.090(3) 0.064(3) 0.091(3) 0.024(3) 0.012(3) 0.025(3) C21 0.040(3) 0.047(3) 0.088(4) -0.012(3) -0.005(3) -0.009(3) C22 0.053(3) 0.081(4) 0.073(3) 0.032(3) 0.027(3) 0.025(3) C23 0.065(3) 0.094(4) 0.066(3) 0.036(3) 0.022(3) 0.022(3) C24 0.066(3) 0.090(4) 0.069(3) 0.037(3) 0.017(3) 0.039(3) N25 0.056(3) 0.099(3) 0.098(3) 0.025(3) 0.029(3) 0.018(3) C26 0.063(4) 0.110(5) 0.141(6) 0.024(4) 0.029(4) 0.019(4) C27 0.096(5) 0.108(5) 0.139(5) 0.034(4) 0.050(4) 0.019(4) C3' 0.051(3) 0.075(4) 0.098(4) 0.012(3) 0.038(3) 0.016(3) N6' 0.046(2) 0.105(3) 0.065(3) 0.030(2) 0.014(2) 0.022(2) O7' 0.078(3) 0.125(3) 0.127(3) 0.062(3) 0.035(2) 0.014(2) C8' 0.073(4) 0.068(4) 0.077(4) 0.016(3) 0.018(3) 0.025(3) C9' 0.096(4) 0.111(4) 0.054(3) 0.026(3) 0.034(3) 0.052(3) C10' 0.121(5) 0.148(5) 0.088(4) 0.041(4) -0.009(4) 0.073(4) C11' 0.123(4) 0.103(4) 0.089(4) 0.020(4) -0.015(4) 0.072(4) C12' 0.095(4) 0.109(4) 0.084(4) 0.038(4) 0.010(4) 0.048(3) C13' 0.090(4) 0.073(3) 0.080(4) 0.037(3) 0.036(3) 0.044(3) C14' 0.292(9) 0.071(4) 0.100(5) 0.043(4) 0.067(6) 0.069(5) C15' 0.153(7) 0.106(6) 0.182(8) 0.006(6) -0.006(6) 0.040(5) S17' 0.211(2) 0.1656(17) 0.0856(14) 0.0189(13) 0.0077(14) 0.1031(15) C18' 0.106(4) 0.092(4) 0.081(4) -0.005(3) -0.013(4) 0.072(3) C19' 0.077(4) 0.084(5) 0.249(8) -0.029(6) 0.063(5) 0.015(4) N20' 0.067(3) 0.121(4) 0.159(5) -0.007(4) -0.030(4) 0.031(3) C21' 0.174(5) 0.148(5) 0.098(5) 0.056(4) 0.052(4) 0.103(4) C22' 0.079(4) 0.099(5) 0.139(6) 0.007(4) 0.039(4) 0.034(4) C23' 0.124(6) 0.168(7) 0.183(8) -0.047(6) -0.077(6) 0.072(5) C24' 0.322(12) 0.154(6) 0.130(6) 0.095(5) 0.061(7) 0.039(8) N25' 0.077(3) 0.136(5) 0.148(5) 0.021(4) 0.026(4) 0.036(3) C26' 0.091(5) 0.159(7) 0.198(8) -0.001(6) 0.006(6) 0.030(5) C27' 0.297(9) 0.153(5) 0.132(5) 0.088(4) 0.017(6) 0.125(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2 1.302(5) . ? N1 C2' 1.317(5) . ? C2 C3 1.379(5) . ? C2 C5 1.508(5) . ? C3 C4 1.366(5) . ? C3 H3 0.9300 . ? C4 C3' 1.368(6) . ? C4 H4 0.9300 . ? C5 O7 1.268(5) . ? C5 N6 1.364(5) . ? N6 C8 1.421(5) . ? N6 H6 0.8600 . ? C8 C13 1.365(5) . ? C8 C9 1.372(4) . ? C9 C10 1.369(5) . ? C9 H9 0.9300 . ? C10 C11 1.384(5) . ? C10 H10 0.9300 . ? C11 C12 1.381(4) . ? C11 C14 1.523(5) . ? C12 C13 1.368(5) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.311(6) . ? C14 H14 0.9300 . ? C15 C16 1.542(5) . ? C15 H15 0.9300 . ? C16 N20 1.293(5) . ? C16 S17 1.742(4) . ? S17 C18 1.745(4) . ? C18 C21 1.390(5) . ? C18 C19 1.395(5) . ? C19 N20 1.382(5) . ? C19 C24 1.401(6) . ? C21 C22 1.365(6) . ? C21 H21 0.9300 . ? C22 N25 1.357(5) . ? C22 C23 1.397(5) . ? C23 C24 1.364(5) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? N25 C26 1.461(5) . ? N25 C27 1.470(5) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C2' C3' 1.384(5) . ? C2' C5' 1.507(6) . ? C3' H3' 0.9300 . ? C5' O7' 1.262(5) . ? C5' N6' 1.354(5) . ? N6' C8' 1.415(5) . ? N6' H6' 0.8600 . ? C8' C13' 1.372(5) . ? C8' C9' 1.379(5) . ? C9' C10' 1.366(5) . ? C9' H9' 0.9300 . ? C10' C11' 1.390(5) . ? C10' H10' 0.9300 . ? C11' C12' 1.386(5) . ? C11' C14' 1.546(6) . ? C12' C13' 1.370(5) . ? C12' H12' 0.9300 . ? C13' H13' 0.9300 . ? C14' C15' 1.255(6) . ? C14' H14' 0.9300 . ? C15' C16' 1.554(7) . ? C15' H15' 0.9300 . ? C16' N20' 1.283(7) . ? C16' S17' 1.751(5) . ? S17' C18' 1.736(5) . ? C18' C21' 1.396(6) . ? C18' C19' 1.400(6) . ? C19' N20' 1.383(6) . ? C19' C24' 1.421(7) . ? C21' C22' 1.368(6) . ? C21' H21' 0.9300 . ? C22' N25' 1.358(5) . ? C22' C23' 1.402(7) . ? C23' C24' 1.352(7) . ? C23' H23' 0.9300 . ? C24' H24' 0.9300 . ? N25' C26' 1.462(6) . ? N25' C27' 1.465(6) . ? C26' H26D 0.9600 . ? C26' H26E 0.9600 . ? C26' H26F 0.9600 . ? C27' H27D 0.9600 . ? C27' H27E 0.9600 . ? C27' H27F 0.9600 . ? O28A S29A 1.445(4) . ? S29A C30A 1.829(6) . ? S29A C31A 1.839(6) . ? C30A H30A 0.9600 . ? C30A H30B 0.9600 . ? C30A H30C 0.9600 . ? C31A H31A 0.9600 . ? C31A H31B 0.9600 . ? C31A H31C 0.9600 . ? O28B S29B 1.404(5) . ? S29B C31B 1.831(7) . ? S29B C30B 1.831(7) . ? C30B H30D 0.9600 . ? C30B H30E 0.9600 . ? C30B H30F 0.9600 . ? C31B H31D 0.9600 . ? C31B H31E 0.9600 . ? C31B H31F 0.9600 . ? O32A C33A 1.445(3) . ? O32A C36A 1.445(3) . ? C33A C34A 1.496(3) . ? C34A C35A 1.500(3) . ? C35A C36A 1.496(3) . ? O32B C36B 1.447(3) . ? O32B C33B 1.451(3) . ? C33B C34B 1.498(3) . ? C34B C35B 1.490(3) . ? C35B C36B 1.493(3) . ? O37A C38A 1.447(3) . ? O37A C41A 1.457(3) . ? C38A C39A 1.492(3) . ? C39A C40A 1.502(3) . ? C40A C41A 1.513(3) . ? O37B C38B 1.446(3) . ? O37B C41B 1.450(3) . ? C38B C39B 1.500(3) . ? C39B C40B 1.503(3) . ? C40B C41B 1.508(3) . ? O43 C46 1.067(4) 2_866 ? O43 C45 1.445(5) 2_866 ? O43 C44 1.445(3) . ? O43 C47 1.446(4) . ? C44 C46 1.053(8) 2_866 ? C44 C47 1.297(5) 2_866 ? C44 C45 1.512(5) . ? C45 C47 1.353(5) 2_866 ? C45 O43 1.445(5) 2_866 ? C45 C46 1.502(7) . ? C46 C44 1.053(8) 2_866 ? C46 O43 1.067(4) 2_866 ? C46 C47 1.513(6) . ? C47 C44 1.297(5) 2_866 ? C47 C45 1.353(5) 2_866 ? 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 C2 N1 C2' 115.0(4) . . ? N1 C2 C3 124.7(4) . . ? N1 C2 C5 115.9(3) . . ? C3 C2 C5 119.4(4) . . ? C4 C3 C2 119.3(4) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.4 . . ? C3 C4 C3' 117.7(5) . . ? C3 C4 H4 121.1 . . ? C3' C4 H4 121.2 . . ? O7 C5 N6 126.8(4) . . ? O7 C5 C2 117.2(4) . . ? N6 C5 C2 115.9(4) . . ? C5 N6 C8 125.5(4) . . ? C5 N6 H6 117.2 . . ? C8 N6 H6 117.2 . . ? C13 C8 C9 120.9(4) . . ? C13 C8 N6 124.3(3) . . ? C9 C8 N6 114.8(4) . . ? C10 C9 C8 120.2(4) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C11 119.9(4) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C12 C11 C10 118.7(4) . . ? C12 C11 C14 125.0(4) . . ? C10 C11 C14 116.3(3) . . ? C13 C12 C11 121.4(4) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C8 C13 C12 118.9(4) . . ? C8 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C15 C14 C11 121.9(4) . . ? C15 C14 H14 119.1 . . ? C11 C14 H14 119.1 . . ? C14 C15 C16 124.1(4) . . ? C14 C15 H15 117.9 . . ? C16 C15 H15 117.9 . . ? N20 C16 C15 120.4(4) . . ? N20 C16 S17 118.2(3) . . ? C15 C16 S17 121.1(3) . . ? C16 S17 C18 88.3(2) . . ? C21 C18 C19 122.0(4) . . ? C21 C18 S17 130.2(3) . . ? C19 C18 S17 107.8(3) . . ? N20 C19 C18 118.0(4) . . ? N20 C19 C24 122.7(4) . . ? C18 C19 C24 119.1(4) . . ? C16 N20 C19 107.5(4) . . ? C22 C21 C18 119.4(4) . . ? C22 C21 H21 120.3 . . ? C18 C21 H21 120.3 . . ? N25 C22 C21 121.3(4) . . ? N25 C22 C23 121.2(4) . . ? C21 C22 C23 117.5(4) . . ? C24 C23 C22 125.2(5) . . ? C24 C23 H23 117.4 . . ? C22 C23 H23 117.4 . . ? C23 C24 C19 116.7(4) . . ? C23 C24 H24 121.7 . . ? C19 C24 H24 121.7 . . ? C22 N25 C26 119.7(4) . . ? C22 N25 C27 121.0(4) . . ? C26 N25 C27 119.1(4) . . ? N25 C26 H26A 109.5 . . ? N25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N25 C27 H27A 109.5 . . ? N25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N1 C2' C3' 125.7(4) . . ? N1 C2' C5' 116.9(4) . . ? C3' C2' C5' 117.3(4) . . ? C4 C3' C2' 117.6(5) . . ? C4 C3' H3' 121.2 . . ? C2' C3' H3' 121.2 . . ? O7' C5' N6' 121.0(4) . . ? O7' C5' C2' 122.0(4) . . ? N6' C5' C2' 116.9(4) . . ? C5' N6' C8' 129.1(4) . . ? C5' N6' H6' 115.5 . . ? C8' N6' H6' 115.5 . . ? C13' C8' C9' 121.4(4) . . ? C13' C8' N6' 116.1(4) . . ? C9' C8' N6' 122.5(4) . . ? C10' C9' C8' 118.0(4) . . ? C10' C9' H9' 121.0 . . ? C8' C9' H9' 121.0 . . ? C9' C10' C11' 122.3(5) . . ? C9' C10' H10' 118.9 . . ? C11' C10' H10' 118.9 . . ? C12' C11' C10' 117.9(4) . . ? C12' C11' C14' 112.5(4) . . ? C10' C11' C14' 129.6(4) . . ? C13' C12' C11' 120.8(4) . . ? C13' C12' H12' 119.6 . . ? C11' C12' H12' 119.6 . . ? C12' C13' C8' 119.6(4) . . ? C12' C13' H13' 120.2 . . ? C8' C13' H13' 120.2 . . ? C15' C14' C11' 117.5(6) . . ? C15' C14' H14' 121.2 . . ? C11' C14' H14' 121.2 . . ? C14' C15' C16' 111.6(6) . . ? C14' C15' H15' 124.2 . . ? C16' C15' H15' 124.2 . . ? N20' C16' C15' 113.0(4) . . ? N20' C16' S17' 113.2(4) . . ? C15' C16' S17' 133.7(4) . . ? C18' S17' C16' 88.4(3) . . ? C21' C18' C19' 122.7(5) . . ? C21' C18' S17' 125.0(4) . . ? C19' C18' S17' 112.3(3) . . ? N20' C19' C18' 109.8(5) . . ? N20' C19' C24' 132.5(5) . . ? C18' C19' C24' 117.6(5) . . ? C16' N20' C19' 116.2(5) . . ? C22' C21' C18' 117.4(5) . . ? C22' C21' H21' 121.3 . . ? C18' C21' H21' 121.3 . . ? N25' C22' C21' 132.0(5) . . ? N25' C22' C23' 106.7(5) . . ? C21' C22' C23' 121.2(5) . . ? C24' C23' C22' 121.3(6) . . ? C24' C23' H23' 119.4 . . ? C22' C23' H23' 119.4 . . ? C23' C24' C19' 119.6(6) . . ? C23' C24' H24' 120.2 . . ? C19' C24' H24' 120.2 . . ? C22' N25' C26' 112.9(4) . . ? C22' N25' C27' 124.9(5) . . ? C26' N25' C27' 119.2(6) . . ? N25' C26' H26D 109.5 . . ? N25' C26' H26E 109.5 . . ? H26D C26' H26E 109.5 . . ? N25' C26' H26F 109.5 . . ? H26D C26' H26F 109.5 . . ? H26E C26' H26F 109.5 . . ? N25' C27' H27D 109.5 . . ? N25' C27' H27E 109.5 . . ? H27D C27' H27E 109.5 . . ? N25' C27' H27F 109.4 . . ? H27D C27' H27F 109.5 . . ? H27E C27' H27F 109.5 . . ? O28A S29A C30A 111.5(4) . . ? O28A S29A C31A 109.9(4) . . ? C30A S29A C31A 93.4(5) . . ? O28B S29B C31B 112.9(5) . . ? O28B S29B C30B 113.0(5) . . ? C31B S29B C30B 85.3(6) . . ? S29B C30B H30D 109.5 . . ? S29B C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? S29B C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? S29B C31B H31D 109.5 . . ? S29B C31B H31E 109.5 . . ? H31D C31B H31E 109.5 . . ? S29B C31B H31F 109.5 . . ? H31D C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? C33A O32A C36A 107.43(16) . . ? O32A C33A C34A 109.37(18) . . ? C33A C34A C35A 105.25(16) . . ? C36A C35A C34A 105.30(15) . . ? O32A C36A C35A 109.57(19) . . ? C36B O32B C33B 106.68(16) . . ? O32B C33B C34B 108.70(18) . . ? C35B C34B C33B 105.75(17) . . ? C34B C35B C36B 106.18(15) . . ? O32B C36B C35B 109.67(18) . . ? C38A O37A C41A 106.30(19) . . ? O37A C38A C39A 109.83(17) . . ? C38A C39A C40A 105.33(17) . . ? C39A C40A C41A 103.74(15) . . ? O37A C41A C40A 107.24(19) . . ? C38B O37B C41B 107.18(19) . . ? O37B C38B C39B 109.28(17) . . ? C38B C39B C40B 104.40(17) . . ? C39B C40B C41B 103.89(17) . . ? O37B C41B C40B 108.27(18) . . ? C46 O43 C45 71.6(3) 2_866 2_866 ? C46 O43 C44 46.6(4) 2_866 . ? C45 O43 C44 107.0(2) 2_866 . ? C46 O43 C47 109.6(3) 2_866 . ? C45 O43 C47 55.8(2) 2_866 . ? C44 O43 C47 107.6(2) . . ? C46 C44 C47 79.4(3) 2_866 2_866 ? C46 C44 O43 47.5(2) 2_866 . ? C47 C44 O43 112.5(3) 2_866 . ? C46 C44 C45 117.5(3) 2_866 . ? C47 C44 C45 57.0(2) 2_866 . ? O43 C44 C45 108.6(2) . . ? C47 C45 O43 62.1(2) 2_866 2_866 ? C47 C45 C46 92.6(3) 2_866 . ? O43 C45 C46 42.4(2) 2_866 . ? C47 C45 C44 53.5(3) 2_866 . ? O43 C45 C44 103.7(3) 2_866 . ? C46 C45 C44 104.1(3) . . ? C44 C46 O43 86.0(4) 2_866 2_866 ? C44 C46 C45 130.1(4) 2_866 . ? O43 C46 C45 65.9(3) 2_866 . ? C44 C46 C47 57.4(3) 2_866 . ? O43 C46 C47 123.4(5) 2_866 . ? C45 C46 C47 104.1(2) . . ? C44 C47 C45 69.5(3) 2_866 2_866 ? C44 C47 O43 115.9(2) 2_866 . ? C45 C47 O43 62.0(2) 2_866 . ? C44 C47 C46 43.2(3) 2_866 . ? C45 C47 C46 100.5(3) 2_866 . ? O43 C47 C46 108.8(2) . . ? 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 C2' N1 C2 C3 0.8(6) . . . . ? C2' N1 C2 C5 -178.4(4) . . . . ? N1 C2 C3 C4 -0.5(7) . . . . ? C5 C2 C3 C4 178.7(4) . . . . ? C2 C3 C4 C3' -0.5(7) . . . . ? N1 C2 C5 O7 -178.1(4) . . . . ? C3 C2 C5 O7 2.7(6) . . . . ? N1 C2 C5 N6 4.0(6) . . . . ? C3 C2 C5 N6 -175.2(4) . . . . ? O7 C5 N6 C8 -0.6(7) . . . . ? C2 C5 N6 C8 177.1(4) . . . . ? C5 N6 C8 C13 4.1(6) . . . . ? C5 N6 C8 C9 -176.4(4) . . . . ? C13 C8 C9 C10 1.1(6) . . . . ? N6 C8 C9 C10 -178.5(4) . . . . ? C8 C9 C10 C11 -1.4(6) . . . . ? C9 C10 C11 C12 0.7(6) . . . . ? C9 C10 C11 C14 179.4(4) . . . . ? C10 C11 C12 C13 0.4(6) . . . . ? C14 C11 C12 C13 -178.2(4) . . . . ? C9 C8 C13 C12 0.0(6) . . . . ? N6 C8 C13 C12 179.5(4) . . . . ? C11 C12 C13 C8 -0.8(6) . . . . ? C12 C11 C14 C15 -3.7(7) . . . . ? C10 C11 C14 C15 177.7(4) . . . . ? C11 C14 C15 C16 -177.2(4) . . . . ? C14 C15 C16 N20 176.8(4) . . . . ? C14 C15 C16 S17 -9.7(6) . . . . ? N20 C16 S17 C18 -3.5(4) . . . . ? C15 C16 S17 C18 -177.2(4) . . . . ? C16 S17 C18 C21 -180.0(4) . . . . ? C16 S17 C18 C19 0.4(3) . . . . ? C21 C18 C19 N20 -177.1(4) . . . . ? S17 C18 C19 N20 2.6(5) . . . . ? C21 C18 C19 C24 -0.9(7) . . . . ? S17 C18 C19 C24 178.8(4) . . . . ? C15 C16 N20 C19 179.0(4) . . . . ? S17 C16 N20 C19 5.3(5) . . . . ? C18 C19 N20 C16 -5.0(6) . . . . ? C24 C19 N20 C16 178.9(4) . . . . ? C19 C18 C21 C22 -0.2(7) . . . . ? S17 C18 C21 C22 -179.8(4) . . . . ? C18 C21 C22 N25 179.0(4) . . . . ? C18 C21 C22 C23 1.2(7) . . . . ? N25 C22 C23 C24 -179.1(5) . . . . ? C21 C22 C23 C24 -1.3(7) . . . . ? C22 C23 C24 C19 0.3(7) . . . . ? N20 C19 C24 C23 176.9(4) . . . . ? C18 C19 C24 C23 0.8(7) . . . . ? C21 C22 N25 C26 -1.9(7) . . . . ? C23 C22 N25 C26 175.9(5) . . . . ? C21 C22 N25 C27 -176.5(4) . . . . ? C23 C22 N25 C27 1.2(7) . . . . ? C2 N1 C2' C3' -0.1(7) . . . . ? C2 N1 C2' C5' -178.7(4) . . . . ? C3 C4 C3' C2' 1.0(7) . . . . ? N1 C2' C3' C4 -0.8(7) . . . . ? C5' C2' C3' C4 177.8(4) . . . . ? N1 C2' C5' O7' 180.0(4) . . . . ? C3' C2' C5' O7' 1.2(7) . . . . ? N1 C2' C5' N6' 1.5(6) . . . . ? C3' C2' C5' N6' -177.3(4) . . . . ? O7' C5' N6' C8' -2.0(8) . . . . ? C2' C5' N6' C8' 176.5(4) . . . . ? C5' N6' C8' C13' 153.0(5) . . . . ? C5' N6' C8' C9' -27.1(7) . . . . ? C13' C8' C9' C10' 4.2(7) . . . . ? N6' C8' C9' C10' -175.6(4) . . . . ? C8' C9' C10' C11' -2.2(8) . . . . ? C9' C10' C11' C12' 0.0(8) . . . . ? C9' C10' C11' C14' 178.0(5) . . . . ? C10' C11' C12' C13' 0.3(8) . . . . ? C14' C11' C12' C13' -178.0(4) . . . . ? C11' C12' C13' C8' 1.7(7) . . . . ? C9' C8' C13' C12' -4.0(7) . . . . ? N6' C8' C13' C12' 175.8(4) . . . . ? C12' C11' C14' C15' -170.5(5) . . . . ? C10' C11' C14' C15' 11.4(9) . . . . ? C11' C14' C15' C16' -179.4(5) . . . . ? C14' C15' C16' N20' -175.3(6) . . . . ? C14' C15' C16' S17' 5.8(9) . . . . ? N20' C16' S17' C18' -1.0(5) . . . . ? C15' C16' S17' C18' 178.0(6) . . . . ? C16' S17' C18' C21' -178.6(5) . . . . ? C16' S17' C18' C19' -0.8(4) . . . . ? C21' C18' C19' N20' -179.9(5) . . . . ? S17' C18' C19' N20' 2.2(6) . . . . ? C21' C18' C19' C24' -2.5(8) . . . . ? S17' C18' C19' C24' 179.6(5) . . . . ? C15' C16' N20' C19' -176.6(5) . . . . ? S17' C16' N20' C19' 2.6(7) . . . . ? C18' C19' N20' C16' -3.1(8) . . . . ? C24' C19' N20' C16' 180.0(7) . . . . ? C19' C18' C21' C22' 1.6(8) . . . . ? S17' C18' C21' C22' 179.2(4) . . . . ? C18' C21' C22' N25' 179.3(6) . . . . ? C18' C21' C22' C23' 1.9(9) . . . . ? N25' C22' C23' C24' 177.4(6) . . . . ? C21' C22' C23' C24' -4.7(10) . . . . ? C22' C23' C24' C19' 3.7(10) . . . . ? N20' C19' C24' C23' 176.5(6) . . . . ? C18' C19' C24' C23' -0.2(9) . . . . ? C21' C22' N25' C26' -8.7(9) . . . . ? C23' C22' N25' C26' 168.9(5) . . . . ? C21' C22' N25' C27' -169.0(6) . . . . ? C23' C22' N25' C27' 8.7(7) . . . . ? C36A O32A C33A C34A -7.6(4) . . . . ? O32A C33A C34A C35A 15.8(4) . . . . ? C33A C34A C35A C36A -17.4(5) . . . . ? C33A O32A C36A C35A -3.8(5) . . . . ? C34A C35A C36A O32A 13.5(5) . . . . ? C36B O32B C33B C34B 17.5(4) . . . . ? O32B C33B C34B C35B -16.8(4) . . . . ? C33B C34B C35B C36B 9.4(5) . . . . ? C33B O32B C36B C35B -11.4(5) . . . . ? C34B C35B C36B O32B 1.0(5) . . . . ? C41A O37A C38A C39A -8.5(3) . . . . ? O37A C38A C39A C40A -9.1(3) . . . . ? C38A C39A C40A C41A 22.2(3) . . . . ? C38A O37A C41A C40A 22.9(3) . . . . ? C39A C40A C41A O37A -28.2(3) . . . . ? C41B O37B C38B C39B 3.5(3) . . . . ? O37B C38B C39B C40B -18.8(3) . . . . ? C38B C39B C40B C41B 25.7(2) . . . . ? C38B O37B C41B C40B 13.4(3) . . . . ? C39B C40B C41B O37B -24.7(3) . . . . ? C45 O43 C44 C46 42.0(3) 2_866 . . 2_866 ? C47 O43 C44 C46 100.7(4) . . . 2_866 ? C46 O43 C44 C47 -49.5(3) 2_866 . . 2_866 ? C45 O43 C44 C47 -7.5(4) 2_866 . . 2_866 ? C47 O43 C44 C47 51.2(4) . . . 2_866 ? C46 O43 C44 C45 -110.6(4) 2_866 . . . ? C45 O43 C44 C45 -68.6(4) 2_866 . . . ? C47 O43 C44 C45 -9.9(3) . . . . ? C46 C44 C45 C47 54.2(3) 2_866 . . 2_866 ? O43 C44 C45 C47 105.2(4) . . . 2_866 ? C46 C44 C45 O43 15.4(4) 2_866 . . 2_866 ? C47 C44 C45 O43 -38.8(2) 2_866 . . 2_866 ? O43 C44 C45 O43 66.4(3) . . . 2_866 ? C46 C44 C45 C46 -28.4(4) 2_866 . . . ? C47 C44 C45 C46 -82.6(3) 2_866 . . . ? O43 C44 C45 C46 22.6(3) . . . . ? C47 C45 C46 C44 -19.4(5) 2_866 . . 2_866 ? O43 C45 C46 C44 -61.5(4) 2_866 . . 2_866 ? C44 C45 C46 C44 33.5(5) . . . 2_866 ? C47 C45 C46 O43 42.1(3) 2_866 . . 2_866 ? C44 C45 C46 O43 95.0(4) . . . 2_866 ? C47 C45 C46 C47 -78.5(4) 2_866 . . . ? O43 C45 C46 C47 -120.6(5) 2_866 . . . ? C44 C45 C46 C47 -25.6(4) . . . . ? C46 O43 C47 C44 -3.9(6) 2_866 . . 2_866 ? C45 O43 C47 C44 45.8(3) 2_866 . . 2_866 ? C44 O43 C47 C44 -53.2(5) . . . 2_866 ? C46 O43 C47 C45 -49.7(5) 2_866 . . 2_866 ? C44 O43 C47 C45 -99.0(3) . . . 2_866 ? C46 O43 C47 C46 42.3(7) 2_866 . . . ? C45 O43 C47 C46 92.1(4) 2_866 . . . ? C44 O43 C47 C46 -6.9(4) . . . . ? O43 C46 C47 C44 58.6(5) 2_866 . . 2_866 ? C45 C46 C47 C44 128.9(4) . . . 2_866 ? C44 C46 C47 C45 -44.2(3) 2_866 . . 2_866 ? O43 C46 C47 C45 14.4(6) 2_866 . . 2_866 ? C45 C46 C47 C45 84.6(4) . . . 2_866 ? C44 C46 C47 O43 -108.1(3) 2_866 . . . ? O43 C46 C47 O43 -49.5(7) 2_866 . . . ? C45 C46 C47 O43 20.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 23.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.607 _refine_diff_density_min -0.417 _refine_diff_density_rms 0.068