#------------------------------------------------------------------------------ #$Date: 2020-05-07 00:16:59 +0300 (Thu, 07 May 2020) $ #$Revision: 251828 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240463.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7240463 loop_ _publ_author_name 'Wallis, John D.' 'Garner, Alun Christopher' 'Yang, Songjie' _publ_section_title ; N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives. ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00495B _journal_year 2020 _chemical_formula_sum 'C15 H16 N2 O4 S' _chemical_formula_weight 320.36 _chemical_melting_point 425.0(10) _chemical_name_systematic ; Methyl 2-tosylamino-6-aminobenzoate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_method SHELXL-2014 _audit_update_record ; 2020-04-01 deposited with the CCDC. 2020-05-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.360(3) _cell_angle_gamma 90 _cell_formula_units_Z 24 _cell_length_a 9.7212(3) _cell_length_b 35.4733(12) _cell_length_c 26.2238(10) _cell_measurement_reflns_used 9346 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.9900 _cell_measurement_theta_min 3.5280 _cell_volume 8968.6(5) _computing_cell_refinement 'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution SHELXS-97 _diffrn_ambient_temperature 150(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9832 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.872 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0370 _diffrn_reflns_av_unetI/netI 0.0654 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.872 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 56001 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.872 _diffrn_reflns_theta_full 28.500 _diffrn_reflns_theta_max 30.963 _diffrn_reflns_theta_min 3.271 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.236 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.889 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.424 _exptl_crystal_description plate _exptl_crystal_F_000 4032 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: acetone' _exptl_crystal_size_max 0.441 _exptl_crystal_size_mid 0.177 _exptl_crystal_size_min 0.043 _refine_diff_density_max 0.392 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1273 _refine_ls_number_reflns 24833 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.1213 _refine_ls_R_factor_gt 0.0625 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.3682P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1317 _refine_ls_wR_factor_ref 0.1580 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14496 _reflns_number_total 24833 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00495b2.cif _cod_data_source_block fabs150MXA _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value '424-426' was changed to '425.0(10)' -- the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7240463 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelxl_version_number 2014-3 _shelx_res_file ; REM Old TITL SYTOSYLCJBABS in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.153, Rweak 0.004, Alpha 0.039, Orientation as input REM Formula found by SHELXT: C90 N11 O25 S6 REM REM REM REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0588 for 11959 Fo > 4sig(Fo) and 0.0972 for all 18269 data REM 1207 parameters refined using 0 restraints REM Highest difference peak 0.761, deepest hole -0.685, 1-sigma level 0.068 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0932 for 15716 Fo > 4sig(Fo) and 0.1085 for all 18281 data REM 1113 parameters refined using 0 restraints REM Highest difference peak 0.780, deepest hole -1.332, 1-sigma level 0.085 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0510 for 13661 Fo > 4sig(Fo) and 0.0747 for all 18281 data REM 1207 parameters refined using 0 restraints REM Highest difference peak 0.871, deepest hole -0.844, 1-sigma level 0.067 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0505 for 13661 Fo > 4sig(Fo) and 0.0743 for all 18281 data REM 1205 parameters refined using 0 restraints REM Highest difference peak 0.902, deepest hole -0.739, 1-sigma level 0.069 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0489 for 13661 Fo > 4sig(Fo) and 0.0727 for all 18281 data REM 1227 parameters refined using 0 restraints REM Highest difference peak 0.811, deepest hole -0.711, 1-sigma level 0.065 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0469 for 13661 Fo > 4sig(Fo) and 0.0704 for all 18281 data REM 1249 parameters refined using 0 restraints REM Highest difference peak 0.761, deepest hole -0.345, 1-sigma level 0.061 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0438 for 13661 Fo > 4sig(Fo) and 0.0675 for all 18281 data REM 1273 parameters refined using 0 restraints REM Highest difference peak 0.430, deepest hole -0.350, 1-sigma level 0.056 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0448 for 13665 Fo > 4sig(Fo) and 0.0683 for all 18285 data REM 1273 parameters refined using 0 restraints REM Highest difference peak 0.442, deepest hole -0.329, 1-sigma level 0.060 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0654 for 14496 Fo > 4sig(Fo) and 0.1234 for all 24833 data REM 1273 parameters refined using 0 restraints REM Highest difference peak 0.619, deepest hole -0.345, 1-sigma level 0.078 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0624 for 14496 Fo > 4sig(Fo) and 0.1210 for all 24833 data REM 1273 parameters refined using 0 restraints REM Highest difference peak 0.401, deepest hole -0.356, 1-sigma level 0.065 TITL sytosylcjbabs_a.res in P2(1)/c CELL 0.71073 9.7212 35.4733 26.2238 90.000 97.360 90.000 ZERR 24.0000 0.0003 0.0012 0.0010 0.000 0.003 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O S UNIT 360 384 48 96 24 MERG 2 FMAP 2 GRID PLAN 20 TEMP -123 BOND $H 1.0 CONF EQIV $1 x-1, y, z EQIV $2 X+1,Y, Z HTAB C3A O4A HTAB N1A O1A HTAB N2A O2A HTAB N2A O1B_$1 HTAB N2A O3A_$1 HTAB C3B O4B HTAB C8B O3A HTAB N1B O1B HTAB N2B O1A HTAB N2B O2B HTAB N2B O3B_$1 HTAB C3C O4C HTAB C8C O3D HTAB N1C O1C HTAB N2C O2C HTAB N2C O1D HTAB N2C O3C_$2 HTAB C3D O4D HTAB N1D O1D HTAB N2D O1C_$2 HTAB N2D O2D HTAB N2D O3D_$2 HTAB C3E O4E HTAB C8E O3F HTAB N1E O1E HTAB N2E O2E HTAB N2E O1F HTAB N2E O3E_$2 HTAB C3F O4F HTAB C8F O3E_$2 HTAB N1F O1F HTAB N2F O1E_$2 HTAB N2F O2F HTAB N2F O3F_$2 L.S. 12 ACTA 57 WGHT 0.062300 0.368200 FVAR 0.09854 S1A 5 0.206679 0.510472 0.885137 11.00000 0.01669 0.03477 = 0.02705 -0.00011 0.00251 0.00450 O1A 4 -0.018084 0.561323 0.782448 11.00000 0.01899 0.03094 = 0.04135 0.00710 0.00696 -0.00253 O2A 4 -0.244994 0.571038 0.771816 11.00000 0.01862 0.03060 = 0.03475 0.00979 0.00591 0.00209 O3A 4 0.323160 0.524851 0.862942 11.00000 0.01476 0.05967 = 0.03813 -0.00168 0.00754 -0.00074 O4A 4 0.222555 0.476780 0.915161 11.00000 0.03136 0.03671 = 0.03594 0.00241 -0.00402 0.01186 N1A 3 0.086723 0.503740 0.836075 11.00000 0.01653 0.03221 = 0.02463 -0.00113 0.00443 0.00199 N2A 3 -0.415360 0.528750 0.814507 11.00000 0.01641 0.03583 = 0.04158 0.00865 0.01016 -0.00045 C1A 1 -0.162937 0.519099 0.823188 11.00000 0.01768 0.02276 = 0.02258 -0.00356 0.00390 -0.00111 C2A 1 -0.051952 0.495481 0.844431 11.00000 0.01796 0.02715 = 0.02052 -0.00384 0.00326 0.00096 C3A 1 -0.074711 0.464113 0.873123 11.00000 0.02693 0.03026 = 0.03060 0.00310 0.00165 0.00158 AFIX 43 H3A 2 0.000119 0.447877 0.885230 11.00000 -1.20000 AFIX 0 C4A 1 -0.207598 0.456346 0.884257 11.00000 0.03418 0.03179 = 0.03067 0.00800 0.00295 -0.00549 AFIX 43 H4A 2 -0.222655 0.435325 0.905294 11.00000 -1.20000 AFIX 0 C5A 1 -0.316800 0.478580 0.865310 11.00000 0.02310 0.03555 = 0.03062 0.00475 0.00752 -0.00441 AFIX 43 H5A 2 -0.406797 0.472804 0.873549 11.00000 -1.20000 AFIX 0 C6A 1 -0.299096 0.509916 0.833798 11.00000 0.01923 0.02656 = 0.02552 -0.00146 0.00479 -0.00156 C7A 1 -0.132999 0.551737 0.791361 11.00000 0.01798 0.02304 = 0.02243 -0.00358 0.00513 -0.00095 C8A 1 -0.222547 0.603245 0.740327 11.00000 0.02867 0.02624 = 0.03005 0.00707 0.00600 -0.00031 AFIX 137 H84A 2 -0.156624 0.596576 0.716480 11.00000 -1.50000 H83A 2 -0.184979 0.624111 0.762337 11.00000 -1.50000 H82A 2 -0.310789 0.610927 0.720772 11.00000 -1.50000 AFIX 0 C9A 1 0.142870 0.545818 0.922480 11.00000 0.01982 0.03207 = 0.02285 0.00186 0.00076 0.00066 C10A 1 0.056818 0.535764 0.958352 11.00000 0.04570 0.03167 = 0.03371 0.00440 0.01626 0.00035 AFIX 43 H10A 2 0.037962 0.509945 0.964130 11.00000 -1.20000 AFIX 0 C11A 1 -0.001459 0.563446 0.985687 11.00000 0.04068 0.04037 = 0.03213 -0.00121 0.01692 -0.00039 AFIX 43 H11A 2 -0.061520 0.556449 1.009949 11.00000 -1.20000 AFIX 0 C12A 1 0.025911 0.601201 0.978434 11.00000 0.02841 0.03614 = 0.02807 -0.00612 -0.00110 -0.00063 C13A 1 0.112139 0.610538 0.942110 11.00000 0.04796 0.02867 = 0.04350 -0.00016 0.00973 -0.00700 AFIX 43 H13A 2 0.131494 0.636328 0.936346 11.00000 -1.20000 AFIX 0 C14A 1 0.170559 0.583165 0.914101 11.00000 0.03478 0.03477 = 0.03484 -0.00041 0.01222 -0.00750 AFIX 43 H14A 2 0.229218 0.590086 0.889325 11.00000 -1.20000 AFIX 0 C15A 1 -0.037462 0.630798 1.008552 11.00000 0.04670 0.04260 = 0.04241 -0.01324 0.00356 0.00365 AFIX 137 H52A 2 -0.116472 0.620079 1.023308 11.00000 -1.50000 H53A 2 -0.069267 0.651838 0.985835 11.00000 -1.50000 H51A 2 0.031768 0.639897 1.036278 11.00000 -1.50000 AFIX 0 H1A 2 0.094493 0.521910 0.817635 11.00000 0.04973 H21A 2 -0.406745 0.549668 0.799932 11.00000 0.04334 H22A 2 -0.487422 0.524219 0.829466 11.00000 0.03088 S1B 5 0.703169 0.664479 0.879155 11.00000 0.01700 0.03635 = 0.03027 -0.00086 0.00246 -0.00555 O1B 4 0.480711 0.610211 0.779001 11.00000 0.01874 0.03243 = 0.04364 -0.00681 0.00823 0.00159 O2B 4 0.254598 0.599121 0.771051 11.00000 0.02038 0.02674 = 0.03628 -0.00726 0.00642 -0.00276 O3B 4 0.819955 0.648924 0.858485 11.00000 0.01687 0.06102 = 0.04144 0.00339 0.00775 -0.00176 O4B 4 0.718065 0.699411 0.906487 11.00000 0.03331 0.03772 = 0.04165 -0.00524 -0.00265 -0.01437 N1B 3 0.584086 0.669464 0.829267 11.00000 0.02063 0.03068 = 0.02756 -0.00074 0.00463 -0.00329 N2B 3 0.081746 0.644034 0.808569 11.00000 0.01740 0.03478 = 0.04110 -0.00671 0.00901 -0.00157 C1B 1 0.334748 0.653900 0.816764 11.00000 0.02059 0.02313 = 0.02222 0.00099 0.00537 0.00117 C2B 1 0.445405 0.678342 0.836373 11.00000 0.01864 0.02860 = 0.02219 0.00249 0.00429 0.00107 C3B 1 0.421326 0.710949 0.862559 11.00000 0.02838 0.02674 = 0.03516 -0.00319 0.00273 -0.00409 AFIX 43 H3B 2 0.495692 0.727602 0.873667 11.00000 -1.20000 AFIX 0 C4B 1 0.287936 0.719268 0.872566 11.00000 0.03448 0.02565 = 0.03825 -0.00618 0.00474 0.00449 AFIX 43 H4B 2 0.271879 0.741147 0.891842 11.00000 -1.20000 AFIX 0 C5B 1 0.179132 0.696193 0.854882 11.00000 0.02385 0.03313 = 0.03660 -0.00104 0.00945 0.00668 AFIX 43 H5B 2 0.088635 0.702384 0.862216 11.00000 -1.20000 AFIX 0 C6B 1 0.198206 0.663623 0.826185 11.00000 0.01956 0.02403 = 0.02730 0.00125 0.00476 0.00265 C7B 1 0.365749 0.619820 0.787911 11.00000 0.01917 0.02610 = 0.02119 0.00241 0.00367 0.00093 C8B 1 0.278504 0.565507 0.742129 11.00000 0.03001 0.02748 = 0.03034 -0.00650 0.00620 0.00027 AFIX 137 H83B 2 0.343543 0.571253 0.717570 11.00000 -1.50000 H82B 2 0.190471 0.556774 0.723474 11.00000 -1.50000 H81B 2 0.317680 0.545741 0.765766 11.00000 -1.50000 AFIX 0 C9B 1 0.638420 0.631144 0.919072 11.00000 0.01848 0.03251 = 0.02364 -0.00215 -0.00034 -0.00069 C10B 1 0.545470 0.642613 0.951768 11.00000 0.04353 0.03304 = 0.03467 0.00221 0.01593 0.00634 AFIX 43 H10B 2 0.520855 0.668453 0.953546 11.00000 -1.20000 AFIX 0 C11B 1 0.488622 0.616267 0.981831 11.00000 0.03857 0.04336 = 0.03597 0.00453 0.01564 0.00627 AFIX 43 H11B 2 0.424194 0.624254 1.003962 11.00000 -1.20000 AFIX 0 C12B 1 0.523579 0.578568 0.980350 11.00000 0.02876 0.03638 = 0.02856 0.00307 -0.00037 -0.00048 C13B 1 0.616969 0.567774 0.947165 11.00000 0.04450 0.03104 = 0.04484 -0.00099 0.00739 0.00389 AFIX 43 H13B 2 0.642519 0.541991 0.945599 11.00000 -1.20000 AFIX 0 C14B 1 0.673386 0.593534 0.916495 11.00000 0.03261 0.03906 = 0.03609 -0.00414 0.01111 0.00331 AFIX 43 H14B 2 0.735987 0.585477 0.893702 11.00000 -1.20000 AFIX 0 C15B 1 0.461123 0.550753 1.013487 11.00000 0.03997 0.04615 = 0.04715 0.01323 0.00426 -0.00138 AFIX 137 H53B 2 0.421554 0.529681 0.992308 11.00000 -1.50000 H51B 2 0.387859 0.563047 1.029869 11.00000 -1.50000 H52B 2 0.532991 0.541286 1.040018 11.00000 -1.50000 AFIX 0 H1B 2 0.589588 0.649984 0.812413 11.00000 0.04052 H21B 2 0.091195 0.622969 0.793310 11.00000 0.04798 H22B 2 0.010850 0.647807 0.823176 11.00000 0.03665 S1C 5 0.301361 0.821611 0.616569 11.00000 0.01863 0.03879 = 0.03103 -0.00305 0.00262 0.00354 O1C 4 0.530043 0.775627 0.724276 11.00000 0.02018 0.02905 = 0.04483 0.00358 0.00928 -0.00340 O2C 4 0.757674 0.767167 0.736500 11.00000 0.02061 0.02852 = 0.03799 0.00554 0.00679 0.00077 O3C 4 0.185708 0.807860 0.639771 11.00000 0.01777 0.06373 = 0.04149 -0.00596 0.00802 -0.00074 O4C 4 0.285091 0.854622 0.585006 11.00000 0.03316 0.04009 = 0.04118 0.00151 -0.00472 0.01075 N1C 3 0.421919 0.829525 0.664766 11.00000 0.02034 0.03545 = 0.02826 -0.00068 0.00555 0.00121 N2C 3 0.927095 0.809139 0.692190 11.00000 0.01748 0.02961 = 0.04340 0.00286 0.00832 -0.00036 C1C 1 0.673034 0.816661 0.680907 11.00000 0.01943 0.02133 = 0.02449 -0.00476 0.00563 -0.00190 C2C 1 0.560196 0.838624 0.656840 11.00000 0.02117 0.02855 = 0.02431 -0.00527 0.00426 -0.00128 C3C 1 0.581159 0.868906 0.626022 11.00000 0.03022 0.03169 = 0.03029 0.00168 -0.00039 0.00079 AFIX 43 H3C 2 0.505037 0.884102 0.612082 11.00000 -1.20000 AFIX 0 C4C 1 0.713715 0.877128 0.615424 11.00000 0.03605 0.03136 = 0.03186 0.00370 0.00352 -0.00539 AFIX 43 H4C 2 0.727661 0.897374 0.592934 11.00000 -1.20000 AFIX 0 C5C 1 0.824809 0.856430 0.636970 11.00000 0.02520 0.03228 = 0.03478 -0.00246 0.00955 -0.00678 AFIX 43 H5C 2 0.914772 0.862449 0.628908 11.00000 -1.20000 AFIX 0 C6C 1 0.809028 0.826448 0.670778 11.00000 0.02138 0.02084 = 0.02785 -0.00540 0.00630 -0.00335 C7C 1 0.644636 0.785259 0.715061 11.00000 0.02059 0.02119 = 0.02687 -0.00489 0.00585 -0.00066 C8C 1 0.735066 0.735728 0.769618 11.00000 0.03334 0.02828 = 0.03428 0.00824 0.00814 -0.00175 AFIX 137 H83C 2 0.694511 0.714642 0.748700 11.00000 -1.50000 H82C 2 0.671602 0.743372 0.793903 11.00000 -1.50000 H81C 2 0.823778 0.727885 0.788672 11.00000 -1.50000 AFIX 0 C9C 1 0.362188 0.785195 0.579880 11.00000 0.02480 0.03255 = 0.02525 0.00180 0.00297 -0.00124 C10C 1 0.459359 0.793167 0.547344 11.00000 0.05472 0.03463 = 0.04662 -0.00733 0.02771 -0.01094 AFIX 43 H10C 2 0.491991 0.818238 0.544616 11.00000 -1.20000 AFIX 0 C11C 1 0.509365 0.764582 0.518635 11.00000 0.05128 0.04313 = 0.04645 -0.00879 0.02524 -0.00744 AFIX 43 H11C 2 0.577391 0.770238 0.496799 11.00000 -1.20000 AFIX 0 C12C 1 0.462179 0.728316 0.521279 11.00000 0.03363 0.03473 = 0.03694 -0.00629 0.00049 0.00167 C13C 1 0.366861 0.720565 0.554942 11.00000 0.05080 0.03125 = 0.05006 0.00263 0.00853 -0.00617 AFIX 43 H13C 2 0.335443 0.695405 0.557986 11.00000 -1.20000 AFIX 0 C14C 1 0.316544 0.748526 0.584129 11.00000 0.03648 0.04018 = 0.03751 0.00211 0.01056 -0.00505 AFIX 43 H14C 2 0.251156 0.742645 0.606931 11.00000 -1.20000 AFIX 0 C15C 1 0.514965 0.698108 0.488879 11.00000 0.04800 0.04303 = 0.06028 -0.01747 0.00418 0.00194 AFIX 137 H51C 2 0.439720 0.689641 0.462943 11.00000 -1.50000 H52C 2 0.548659 0.676781 0.510747 11.00000 -1.50000 H53C 2 0.591040 0.708145 0.471756 11.00000 -1.50000 AFIX 0 H1C 2 0.420488 0.812439 0.684681 11.00000 0.03054 H21C 2 0.918712 0.789280 0.711157 11.00000 0.04638 H22C 2 1.002297 0.815050 0.679708 11.00000 0.05194 S1D 5 0.794946 0.673603 0.632419 11.00000 0.01839 0.03678 = 0.03097 0.00247 0.00179 -0.00717 O1D 4 1.029094 0.730632 0.729747 11.00000 0.01992 0.02898 = 0.04480 -0.00688 0.00834 0.00185 O2D 4 1.255546 0.740762 0.737464 11.00000 0.02067 0.02612 = 0.04212 -0.01155 0.00722 -0.00184 O3D 4 0.686878 0.693268 0.653564 11.00000 0.01700 0.06788 = 0.04076 0.00393 0.00827 0.00113 O4D 4 0.768420 0.636640 0.612059 11.00000 0.03954 0.03708 = 0.04583 0.00200 -0.00662 -0.01905 N2D 3 1.424959 0.695211 0.699568 11.00000 0.01759 0.03044 = 0.05053 -0.00998 0.01232 -0.00158 N1D 3 0.922204 0.672147 0.679698 11.00000 0.02128 0.03135 = 0.02646 -0.00032 0.00440 -0.00326 C1D 1 1.172260 0.686403 0.691336 11.00000 0.01784 0.02173 = 0.02456 0.00300 0.00365 0.00085 C2D 1 1.059607 0.662569 0.671624 11.00000 0.02221 0.02427 = 0.02116 0.00493 0.00359 -0.00138 C3D 1 1.081464 0.629906 0.645264 11.00000 0.03205 0.02494 = 0.02980 -0.00026 -0.00252 -0.00218 AFIX 43 H3D 2 1.005865 0.613823 0.633515 11.00000 -1.20000 AFIX 0 C4D 1 1.214778 0.620760 0.636071 11.00000 0.03944 0.02410 = 0.02975 -0.00412 0.00161 0.00452 AFIX 43 H4D 2 1.229676 0.598539 0.617314 11.00000 -1.20000 AFIX 0 C5D 1 1.325008 0.643187 0.653551 11.00000 0.02759 0.02902 = 0.03182 -0.00150 0.00674 0.00704 AFIX 43 H5D 2 1.415056 0.636463 0.646268 11.00000 -1.20000 AFIX 0 C6D 1 1.307926 0.676032 0.682112 11.00000 0.02129 0.02575 = 0.02553 0.00319 0.00482 0.00170 C7D 1 1.143545 0.720499 0.720420 11.00000 0.01980 0.02267 = 0.02449 0.00279 0.00475 -0.00127 C8D 1 1.234590 0.774576 0.765977 11.00000 0.03327 0.02482 = 0.03740 -0.00836 0.00748 -0.00073 AFIX 137 H83D 2 1.197962 0.794506 0.742139 11.00000 -1.50000 H82D 2 1.323181 0.782713 0.784832 11.00000 -1.50000 H81D 2 1.168381 0.769493 0.790343 11.00000 -1.50000 AFIX 0 C9D 1 0.854516 0.701349 0.584368 11.00000 0.01955 0.02975 = 0.02379 -0.00135 -0.00016 -0.00131 C10D 1 0.886227 0.684782 0.540160 11.00000 0.05290 0.02819 = 0.03057 -0.00193 0.00622 0.00552 AFIX 43 H10D 2 0.870249 0.658628 0.534284 11.00000 -1.20000 AFIX 0 C11D 1 0.941644 0.706557 0.504297 11.00000 0.05565 0.04230 = 0.02571 0.00037 0.01222 0.00814 AFIX 43 H11D 2 0.962560 0.695124 0.473446 11.00000 -1.20000 AFIX 0 C12D 1 0.967574 0.744568 0.512031 11.00000 0.02760 0.04292 = 0.03071 0.00865 0.00198 0.00437 C13D 1 0.932607 0.760551 0.556580 11.00000 0.05827 0.02878 = 0.04027 0.00097 0.00621 -0.00900 AFIX 43 H13D 2 0.947965 0.786730 0.562457 11.00000 -1.20000 AFIX 0 C14D 1 0.876027 0.739460 0.592679 11.00000 0.05252 0.03196 = 0.03180 -0.00626 0.01368 -0.00199 AFIX 43 H14D 2 0.851992 0.750990 0.623019 11.00000 -1.20000 AFIX 0 C15D 1 1.034809 0.767119 0.473504 11.00000 0.04330 0.05566 = 0.04219 0.01826 0.00977 0.00049 AFIX 137 H51D 2 1.089378 0.750312 0.454252 11.00000 -1.50000 H53D 2 1.095854 0.786197 0.491466 11.00000 -1.50000 H52D 2 0.963054 0.779559 0.449665 11.00000 -1.50000 AFIX 0 H1D 2 0.917121 0.690836 0.696011 11.00000 0.03480 H21D 2 1.417099 0.716946 0.711975 11.00000 0.03935 H22D 2 1.499245 0.691005 0.684282 11.00000 0.03526 S1E 5 -0.193604 0.349576 0.636018 11.00000 0.01947 0.03797 = 0.03110 0.00700 0.00029 -0.00477 O1E 4 0.051233 0.397802 0.740840 11.00000 0.02115 0.02828 = 0.04267 -0.00068 0.00952 0.00267 O2E 4 0.279287 0.404923 0.751849 11.00000 0.02038 0.02645 = 0.03596 -0.00611 0.00704 -0.00077 O3E 4 -0.296733 0.369372 0.660158 11.00000 0.01744 0.06840 = 0.03654 0.01027 0.00636 0.00264 O4E 4 -0.228949 0.313834 0.613654 11.00000 0.04113 0.04029 = 0.04859 0.00676 -0.01128 -0.01718 N1E 3 -0.063422 0.345608 0.681389 11.00000 0.02189 0.03446 = 0.02763 0.00365 0.00072 -0.00179 N2E 3 0.442312 0.361311 0.707339 11.00000 0.01865 0.02830 = 0.04138 -0.00222 0.00995 0.00120 C1E 1 0.188455 0.356006 0.696270 11.00000 0.02041 0.02147 = 0.02453 0.00478 0.00433 0.00268 C2E 1 0.072023 0.335360 0.671460 11.00000 0.02165 0.02702 = 0.02427 0.00701 0.00330 0.00138 C3E 1 0.089184 0.305887 0.639069 11.00000 0.03073 0.02979 = 0.03345 -0.00155 -0.00205 -0.00009 AFIX 43 H3E 2 0.011012 0.291862 0.624111 11.00000 -1.20000 AFIX 0 C4E 1 0.220602 0.296598 0.628195 11.00000 0.04020 0.03370 = 0.03118 -0.00673 0.00105 0.00514 AFIX 43 H4E 2 0.231630 0.276542 0.605056 11.00000 -1.20000 AFIX 0 C5E 1 0.335075 0.315905 0.650315 11.00000 0.02957 0.03141 = 0.03363 0.00082 0.00853 0.00975 AFIX 43 H5E 2 0.424213 0.309250 0.642004 11.00000 -1.20000 AFIX 0 C6E 1 0.322251 0.345401 0.685113 11.00000 0.02238 0.02226 = 0.02768 0.00635 0.00438 0.00240 C7E 1 0.165038 0.387423 0.730824 11.00000 0.01903 0.02377 = 0.02688 0.00647 0.00712 0.00169 C8E 1 0.260165 0.437171 0.783925 11.00000 0.03207 0.02622 = 0.03512 -0.00438 0.01002 0.00033 AFIX 137 H82E 2 0.220759 0.458079 0.762386 11.00000 -1.50000 H83E 2 0.349892 0.444799 0.802394 11.00000 -1.50000 H81E 2 0.196882 0.430492 0.808734 11.00000 -1.50000 AFIX 0 C9E 1 -0.137696 0.378266 0.588265 11.00000 0.01904 0.03047 = 0.02543 0.00138 0.00138 0.00118 C10E 1 -0.145347 0.365162 0.538772 11.00000 0.03617 0.03512 = 0.03373 -0.00394 0.00313 -0.00148 AFIX 43 H10E 2 -0.182631 0.340876 0.530272 11.00000 -1.20000 AFIX 0 C11E 1 -0.098873 0.387302 0.501553 11.00000 0.04064 0.05203 = 0.02503 0.00166 0.00760 0.00224 AFIX 43 H11E 2 -0.105004 0.378057 0.467336 11.00000 -1.20000 AFIX 0 C12E 1 -0.043140 0.422863 0.512666 11.00000 0.02824 0.05072 = 0.03074 0.01290 -0.00077 -0.00405 C13E 1 -0.036909 0.435091 0.562575 11.00000 0.07036 0.04251 = 0.03971 0.00454 -0.00171 -0.02354 AFIX 43 H13E 2 0.001087 0.459261 0.571322 11.00000 -1.20000 AFIX 0 C14E 1 -0.083926 0.413470 0.600363 11.00000 0.06743 0.03812 = 0.02594 -0.00268 0.00655 -0.01304 AFIX 43 H14E 2 -0.079265 0.422790 0.634503 11.00000 -1.20000 AFIX 0 C15E 1 0.009987 0.446133 0.471473 11.00000 0.04641 0.07944 = 0.04100 0.02314 0.00249 -0.01379 AFIX 137 H53E 2 0.074107 0.430998 0.453981 11.00000 -1.50000 H51E 2 0.058616 0.468320 0.487053 11.00000 -1.50000 H52E 2 -0.068114 0.454255 0.446519 11.00000 -1.50000 AFIX 0 H1E 2 -0.058596 0.362463 0.701433 11.00000 0.05298 H21E 2 0.439820 0.381080 0.725328 11.00000 0.05105 H22E 2 0.518140 0.356498 0.694655 11.00000 0.03893 S1F 5 0.308321 0.490883 0.641150 11.00000 0.01895 0.03579 = 0.02637 -0.00357 0.00081 0.00477 O1F 4 0.551413 0.437999 0.742785 11.00000 0.01900 0.02768 = 0.04154 0.00544 0.00667 -0.00245 O2F 4 0.779258 0.430226 0.753354 11.00000 0.02152 0.02448 = 0.03742 0.00887 0.00580 0.00019 O3F 4 0.204930 0.469700 0.663273 11.00000 0.01779 0.06512 = 0.03267 -0.00314 0.00532 -0.00095 O4F 4 0.273816 0.527991 0.622452 11.00000 0.03613 0.03686 = 0.03767 -0.00492 -0.00563 0.01696 N1F 3 0.439194 0.492574 0.686829 11.00000 0.02044 0.03003 = 0.02315 0.00009 0.00199 0.00177 N2F 3 0.944520 0.475454 0.712250 11.00000 0.01968 0.02701 = 0.04043 0.00676 0.00819 -0.00002 C1F 1 0.690746 0.481266 0.701320 11.00000 0.02133 0.01933 = 0.02207 -0.00428 0.00328 -0.00159 C2F 1 0.575050 0.502732 0.678152 11.00000 0.02222 0.02403 = 0.02299 -0.00452 0.00256 0.00138 C3F 1 0.593625 0.533614 0.647713 11.00000 0.03117 0.02445 = 0.03108 0.00262 -0.00278 0.00214 AFIX 43 H3F 2 0.516169 0.548324 0.633762 11.00000 -1.20000 AFIX 0 C4F 1 0.725473 0.543017 0.637641 11.00000 0.03886 0.02736 = 0.03128 0.00708 0.00073 -0.00529 AFIX 43 H4F 2 0.737439 0.563769 0.615736 11.00000 -1.20000 AFIX 0 C5F 1 0.838688 0.523049 0.658577 11.00000 0.02598 0.02983 = 0.02829 0.00230 0.00605 -0.00790 AFIX 43 H5F 2 0.928148 0.530023 0.650924 11.00000 -1.20000 AFIX 0 C6F 1 0.824814 0.492245 0.691370 11.00000 0.02061 0.02061 = 0.02545 -0.00316 0.00459 -0.00193 C7F 1 0.664906 0.448684 0.733708 11.00000 0.02060 0.01963 = 0.02552 -0.00118 0.00394 -0.00120 C8F 1 0.758461 0.396958 0.783428 11.00000 0.03043 0.02495 = 0.03831 0.00881 0.00663 -0.00011 AFIX 137 H81F 2 0.718201 0.376847 0.760602 11.00000 -1.50000 H82F 2 0.695347 0.402939 0.808586 11.00000 -1.50000 H83F 2 0.847759 0.388569 0.801453 11.00000 -1.50000 AFIX 0 C9F 1 0.364683 0.465146 0.590663 11.00000 0.02152 0.02784 = 0.02668 -0.00062 0.00186 0.00064 C10F 1 0.353950 0.480525 0.541955 11.00000 0.03085 0.02616 = 0.03157 0.00235 0.00357 0.00469 AFIX 43 H10F 2 0.314568 0.504843 0.535537 11.00000 -1.20000 AFIX 0 C11F 1 0.400677 0.460388 0.502808 11.00000 0.03771 0.03215 = 0.02369 0.00313 0.00384 0.00214 AFIX 43 H11F 2 0.391667 0.470979 0.469271 11.00000 -1.20000 AFIX 0 C12F 1 0.460290 0.425233 0.510833 11.00000 0.02468 0.03571 = 0.02993 -0.00508 0.00063 -0.00028 C13F 1 0.470256 0.410470 0.560150 11.00000 0.05670 0.03435 = 0.03529 -0.00031 -0.00032 0.01379 AFIX 43 H13F 2 0.510863 0.386315 0.566757 11.00000 -1.20000 AFIX 0 C14F 1 0.422697 0.429994 0.599726 11.00000 0.06001 0.03157 = 0.02470 0.00364 0.00220 0.01032 AFIX 43 H14F 2 0.429867 0.419264 0.633153 11.00000 -1.20000 AFIX 0 C15F 1 0.517164 0.404640 0.468093 11.00000 0.04230 0.04671 = 0.03109 -0.00645 0.00364 0.00854 AFIX 137 H52F 2 0.441053 0.392394 0.446062 11.00000 -1.50000 H53F 2 0.583644 0.385518 0.482658 11.00000 -1.50000 H51F 2 0.563918 0.422566 0.447661 11.00000 -1.50000 AFIX 0 H1F 2 0.437608 0.474255 0.706878 11.00000 0.04474 H21F 2 0.945007 0.454256 0.729351 11.00000 0.02736 H22F 2 1.019259 0.481375 0.698040 11.00000 0.04031 HKLF 4 REM sytosylcjbabs_a.res in P2(1)/c REM R1 = 0.0625 for 14496 Fo > 4sig(Fo) and 0.1213 for all 24833 data REM 1273 parameters refined using 0 restraints END WGHT 0.0615 0.3815 REM Highest difference peak 0.392, deepest hole -0.362, 1-sigma level 0.065 Q1 1 0.3111 0.4840 0.6095 11.00000 0.05 0.39 Q2 1 -0.2371 0.5127 0.8232 11.00000 0.05 0.39 Q3 1 -0.2079 0.3501 0.6032 11.00000 0.05 0.38 Q4 1 0.3404 0.6355 0.8118 11.00000 0.05 0.38 Q5 1 0.6823 0.4683 0.7171 11.00000 0.05 0.37 Q6 1 0.3610 0.7964 0.5394 11.00000 0.05 0.36 Q7 1 0.4003 0.4910 0.6621 11.00000 0.05 0.35 Q8 1 0.6464 0.8735 0.6260 11.00000 0.05 0.35 Q9 1 0.5819 0.5125 0.6515 11.00000 0.05 0.35 Q10 1 -0.1941 0.3416 0.6073 11.00000 0.05 0.35 Q11 1 0.2576 0.6558 0.8126 11.00000 0.05 0.35 Q12 1 0.1516 0.5052 0.8611 11.00000 0.05 0.35 Q13 1 0.0133 0.4984 0.8407 11.00000 0.05 0.34 Q14 1 0.8392 0.6954 0.5574 11.00000 0.05 0.34 Q15 1 -0.1652 0.5316 0.8100 11.00000 0.05 0.34 Q16 1 0.2780 0.8119 0.6473 11.00000 0.05 0.34 Q17 1 0.5709 0.8592 0.6502 11.00000 0.05 0.33 Q18 1 0.6777 0.4762 0.6839 11.00000 0.05 0.33 Q19 1 0.5837 0.6595 0.8208 11.00000 0.05 0.33 Q20 1 0.4970 0.4277 0.5254 11.00000 0.05 0.33 ; _shelx_res_checksum 57876 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1A S 0.20668(6) 0.51047(2) 0.88514(2) 0.02620(13) Uani 1 1 d . . . . . O1A O -0.01808(16) 0.56132(4) 0.78245(6) 0.0302(4) Uani 1 1 d . . . . . O2A O -0.24499(16) 0.57104(4) 0.77182(5) 0.0278(4) Uani 1 1 d . . . . . O3A O 0.32316(16) 0.52485(5) 0.86294(6) 0.0372(4) Uani 1 1 d . . . . . O4A O 0.22255(17) 0.47678(5) 0.91516(6) 0.0354(4) Uani 1 1 d . . . . . N1A N 0.08672(19) 0.50374(6) 0.83608(7) 0.0243(4) Uani 1 1 d . . . . . N2A N -0.4154(2) 0.52875(6) 0.81451(8) 0.0307(5) Uani 1 1 d . . . . . C1A C -0.1629(2) 0.51910(6) 0.82319(7) 0.0209(4) Uani 1 1 d . . . . . C2A C -0.0520(2) 0.49548(6) 0.84443(7) 0.0218(5) Uani 1 1 d . . . . . C3A C -0.0747(3) 0.46411(6) 0.87312(8) 0.0294(5) Uani 1 1 d . . . . . H3A H 0.0001 0.4479 0.8852 0.035 Uiso 1 1 calc R U . . . C4A C -0.2076(3) 0.45635(7) 0.88426(8) 0.0323(6) Uani 1 1 d . . . . . H4A H -0.2227 0.4353 0.9053 0.039 Uiso 1 1 calc R U . . . C5A C -0.3168(2) 0.47858(6) 0.86531(8) 0.0294(5) Uani 1 1 d . . . . . H5A H -0.4068 0.4728 0.8735 0.035 Uiso 1 1 calc R U . . . C6A C -0.2991(2) 0.50992(6) 0.83380(8) 0.0236(5) Uani 1 1 d . . . . . C7A C -0.1330(2) 0.55174(6) 0.79136(7) 0.0209(4) Uani 1 1 d . . . . . C8A C -0.2225(2) 0.60324(6) 0.74033(8) 0.0281(5) Uani 1 1 d . . . . . H84A H -0.1566 0.5966 0.7165 0.042 Uiso 1 1 calc R U . . . H83A H -0.1850 0.6241 0.7623 0.042 Uiso 1 1 calc R U . . . H82A H -0.3108 0.6109 0.7208 0.042 Uiso 1 1 calc R U . . . C9A C 0.1429(2) 0.54582(6) 0.92248(8) 0.0251(5) Uani 1 1 d . . . . . C10A C 0.0568(3) 0.53576(7) 0.95835(9) 0.0361(6) Uani 1 1 d . . . . . H10A H 0.0380 0.5099 0.9641 0.043 Uiso 1 1 calc R U . . . C11A C -0.0015(3) 0.56345(7) 0.98569(9) 0.0367(6) Uani 1 1 d . . . . . H11A H -0.0615 0.5564 1.0099 0.044 Uiso 1 1 calc R U . . . C12A C 0.0259(3) 0.60120(7) 0.97843(8) 0.0313(6) Uani 1 1 d . . . . . C13A C 0.1121(3) 0.61054(7) 0.94211(9) 0.0397(6) Uani 1 1 d . . . . . H13A H 0.1315 0.6363 0.9363 0.048 Uiso 1 1 calc R U . . . C14A C 0.1706(3) 0.58316(7) 0.91410(9) 0.0341(6) Uani 1 1 d . . . . . H14A H 0.2292 0.5901 0.8893 0.041 Uiso 1 1 calc R U . . . C15A C -0.0375(3) 0.63080(7) 1.00855(9) 0.0441(7) Uani 1 1 d . . . . . H52A H -0.1165 0.6201 1.0233 0.066 Uiso 1 1 calc R U . . . H53A H -0.0693 0.6518 0.9858 0.066 Uiso 1 1 calc R U . . . H51A H 0.0318 0.6399 1.0363 0.066 Uiso 1 1 calc R U . . . H1A H 0.094(3) 0.5219(8) 0.8176(10) 0.050(9) Uiso 1 1 d . . . . . H21A H -0.407(3) 0.5497(7) 0.7999(9) 0.043(8) Uiso 1 1 d . . . . . H22A H -0.487(3) 0.5242(7) 0.8295(9) 0.031(7) Uiso 1 1 d . . . . . S1B S 0.70317(6) 0.66448(2) 0.87916(2) 0.02792(14) Uani 1 1 d . . . . . O1B O 0.48071(16) 0.61021(4) 0.77900(6) 0.0312(4) Uani 1 1 d . . . . . O2B O 0.25460(16) 0.59912(4) 0.77105(6) 0.0276(4) Uani 1 1 d . . . . . O3B O 0.81996(16) 0.64892(5) 0.85849(6) 0.0394(4) Uani 1 1 d . . . . . O4B O 0.71807(17) 0.69941(5) 0.90649(6) 0.0382(4) Uani 1 1 d . . . . . N1B N 0.5841(2) 0.66946(6) 0.82927(7) 0.0262(4) Uani 1 1 d . . . . . N2B N 0.0817(2) 0.64403(6) 0.80857(8) 0.0306(5) Uani 1 1 d . . . . . C1B C 0.3347(2) 0.65390(6) 0.81676(7) 0.0218(5) Uani 1 1 d . . . . . C2B C 0.4454(2) 0.67834(6) 0.83637(7) 0.0230(5) Uani 1 1 d . . . . . C3B C 0.4213(3) 0.71095(6) 0.86256(8) 0.0302(5) Uani 1 1 d . . . . . H3B H 0.4957 0.7276 0.8737 0.036 Uiso 1 1 calc R U . . . C4B C 0.2879(3) 0.71927(7) 0.87257(9) 0.0328(6) Uani 1 1 d . . . . . H4B H 0.2719 0.7411 0.8918 0.039 Uiso 1 1 calc R U . . . C5B C 0.1791(2) 0.69619(6) 0.85488(8) 0.0307(5) Uani 1 1 d . . . . . H5B H 0.0886 0.7024 0.8622 0.037 Uiso 1 1 calc R U . . . C6B C 0.1982(2) 0.66362(6) 0.82618(8) 0.0235(5) Uani 1 1 d . . . . . C7B C 0.3657(2) 0.61982(6) 0.78791(7) 0.0221(5) Uani 1 1 d . . . . . C8B C 0.2785(2) 0.56551(6) 0.74213(8) 0.0291(5) Uani 1 1 d . . . . . H83B H 0.3435 0.5713 0.7176 0.044 Uiso 1 1 calc R U . . . H82B H 0.1905 0.5568 0.7235 0.044 Uiso 1 1 calc R U . . . H81B H 0.3177 0.5457 0.7658 0.044 Uiso 1 1 calc R U . . . C9B C 0.6384(2) 0.63114(6) 0.91907(8) 0.0251(5) Uani 1 1 d . . . . . C10B C 0.5455(3) 0.64261(7) 0.95177(9) 0.0361(6) Uani 1 1 d . . . . . H10B H 0.5209 0.6685 0.9535 0.043 Uiso 1 1 calc R U . . . C11B C 0.4886(3) 0.61627(7) 0.98183(9) 0.0384(6) Uani 1 1 d . . . . . H11B H 0.4242 0.6243 1.0040 0.046 Uiso 1 1 calc R U . . . C12B C 0.5236(3) 0.57857(7) 0.98035(8) 0.0316(6) Uani 1 1 d . . . . . C13B C 0.6170(3) 0.56777(7) 0.94716(9) 0.0400(6) Uani 1 1 d . . . . . H13B H 0.6425 0.5420 0.9456 0.048 Uiso 1 1 calc R U . . . C14B C 0.6734(3) 0.59353(7) 0.91650(9) 0.0353(6) Uani 1 1 d . . . . . H14B H 0.7360 0.5855 0.8937 0.042 Uiso 1 1 calc R U . . . C15B C 0.4611(3) 0.55075(8) 1.01349(10) 0.0445(7) Uani 1 1 d . . . . . H53B H 0.4216 0.5297 0.9923 0.067 Uiso 1 1 calc R U . . . H51B H 0.3879 0.5630 1.0299 0.067 Uiso 1 1 calc R U . . . H52B H 0.5330 0.5413 1.0400 0.067 Uiso 1 1 calc R U . . . H1B H 0.590(3) 0.6500(7) 0.8124(9) 0.041(8) Uiso 1 1 d . . . . . H21B H 0.091(3) 0.6230(8) 0.7933(10) 0.048(9) Uiso 1 1 d . . . . . H22B H 0.011(3) 0.6478(7) 0.8232(9) 0.037(8) Uiso 1 1 d . . . . . S1C S 0.30136(6) 0.82161(2) 0.61657(2) 0.02953(14) Uani 1 1 d . . . . . O1C O 0.53004(16) 0.77563(4) 0.72428(6) 0.0309(4) Uani 1 1 d . . . . . O2C O 0.75767(16) 0.76717(4) 0.73650(6) 0.0288(4) Uani 1 1 d . . . . . O3C O 0.18571(16) 0.80786(5) 0.63977(6) 0.0406(4) Uani 1 1 d . . . . . O4C O 0.28509(17) 0.85462(5) 0.58501(6) 0.0390(4) Uani 1 1 d . . . . . N1C N 0.4219(2) 0.82953(6) 0.66477(7) 0.0278(4) Uani 1 1 d . . . . . N2C N 0.9271(2) 0.80914(6) 0.69219(8) 0.0298(5) Uani 1 1 d . . . . . C1C C 0.6730(2) 0.81666(6) 0.68091(7) 0.0215(4) Uani 1 1 d . . . . . C2C C 0.5602(2) 0.83862(6) 0.65684(8) 0.0246(5) Uani 1 1 d . . . . . C3C C 0.5812(3) 0.86891(7) 0.62602(8) 0.0311(5) Uani 1 1 d . . . . . H3C H 0.5050 0.8841 0.6121 0.037 Uiso 1 1 calc R U . . . C4C C 0.7137(3) 0.87713(7) 0.61542(8) 0.0332(6) Uani 1 1 d . . . . . H4C H 0.7277 0.8974 0.5929 0.040 Uiso 1 1 calc R U . . . C5C C 0.8248(2) 0.85643(6) 0.63697(8) 0.0303(5) Uani 1 1 d . . . . . H5C H 0.9148 0.8624 0.6289 0.036 Uiso 1 1 calc R U . . . C6C C 0.8090(2) 0.82645(6) 0.67078(8) 0.0231(5) Uani 1 1 d . . . . . C7C C 0.6446(2) 0.78526(6) 0.71506(8) 0.0226(5) Uani 1 1 d . . . . . C8C C 0.7351(3) 0.73573(6) 0.76962(8) 0.0316(5) Uani 1 1 d . . . . . H83C H 0.6945 0.7146 0.7487 0.047 Uiso 1 1 calc R U . . . H82C H 0.6716 0.7434 0.7939 0.047 Uiso 1 1 calc R U . . . H81C H 0.8238 0.7279 0.7887 0.047 Uiso 1 1 calc R U . . . C9C C 0.3622(2) 0.78520(6) 0.57988(8) 0.0276(5) Uani 1 1 d . . . . . C10C C 0.4594(3) 0.79317(7) 0.54734(9) 0.0435(7) Uani 1 1 d . . . . . H10C H 0.4920 0.8182 0.5446 0.052 Uiso 1 1 calc R U . . . C11C C 0.5094(3) 0.76458(8) 0.51864(10) 0.0453(7) Uani 1 1 d . . . . . H11C H 0.5774 0.7702 0.4968 0.054 Uiso 1 1 calc R U . . . C12C C 0.4622(3) 0.72832(7) 0.52128(9) 0.0354(6) Uani 1 1 d . . . . . C13C C 0.3669(3) 0.72057(7) 0.55494(10) 0.0439(7) Uani 1 1 d . . . . . H13C H 0.3354 0.6954 0.5580 0.053 Uiso 1 1 calc R U . . . C14C C 0.3165(3) 0.74853(7) 0.58413(9) 0.0375(6) Uani 1 1 d . . . . . H14C H 0.2512 0.7426 0.6069 0.045 Uiso 1 1 calc R U . . . C15C C 0.5150(3) 0.69811(8) 0.48888(10) 0.0507(8) Uani 1 1 d . . . . . H51C H 0.4397 0.6896 0.4629 0.076 Uiso 1 1 calc R U . . . H52C H 0.5487 0.6768 0.5107 0.076 Uiso 1 1 calc R U . . . H53C H 0.5910 0.7081 0.4718 0.076 Uiso 1 1 calc R U . . . H1C H 0.420(3) 0.8124(7) 0.6847(8) 0.031(7) Uiso 1 1 d . . . . . H21C H 0.919(3) 0.7893(8) 0.7112(9) 0.046(8) Uiso 1 1 d . . . . . H22C H 1.002(3) 0.8151(8) 0.6797(10) 0.052(9) Uiso 1 1 d . . . . . S1D S 0.79495(6) 0.67360(2) 0.63242(2) 0.02883(14) Uani 1 1 d . . . . . O1D O 1.02909(16) 0.73063(4) 0.72975(6) 0.0309(4) Uani 1 1 d . . . . . O2D O 1.25555(16) 0.74076(4) 0.73746(6) 0.0294(4) Uani 1 1 d . . . . . O3D O 0.68688(16) 0.69327(5) 0.65356(6) 0.0415(5) Uani 1 1 d . . . . . O4D O 0.76842(18) 0.63664(5) 0.61206(6) 0.0419(5) Uani 1 1 d . . . . . N2D N 1.4250(2) 0.69521(6) 0.69957(9) 0.0322(5) Uani 1 1 d . . . . . N1D N 0.9222(2) 0.67215(6) 0.67970(7) 0.0262(4) Uani 1 1 d . . . . . C1D C 1.1723(2) 0.68640(6) 0.69134(7) 0.0213(4) Uani 1 1 d . . . . . C2D C 1.0596(2) 0.66257(6) 0.67162(7) 0.0225(5) Uani 1 1 d . . . . . C3D C 1.0815(3) 0.62991(6) 0.64526(8) 0.0295(5) Uani 1 1 d . . . . . H3D H 1.0059 0.6138 0.6335 0.035 Uiso 1 1 calc R U . . . C4D C 1.2148(3) 0.62076(6) 0.63607(8) 0.0313(6) Uani 1 1 d . . . . . H4D H 1.2297 0.5985 0.6173 0.038 Uiso 1 1 calc R U . . . C5D C 1.3250(2) 0.64319(6) 0.65355(8) 0.0292(5) Uani 1 1 d . . . . . H5D H 1.4151 0.6365 0.6463 0.035 Uiso 1 1 calc R U . . . C6D C 1.3079(2) 0.67603(6) 0.68211(8) 0.0240(5) Uani 1 1 d . . . . . C7D C 1.1435(2) 0.72050(6) 0.72042(8) 0.0222(5) Uani 1 1 d . . . . . C8D C 1.2346(3) 0.77458(6) 0.76598(8) 0.0316(5) Uani 1 1 d . . . . . H83D H 1.1980 0.7945 0.7421 0.047 Uiso 1 1 calc R U . . . H82D H 1.3232 0.7827 0.7848 0.047 Uiso 1 1 calc R U . . . H81D H 1.1684 0.7695 0.7903 0.047 Uiso 1 1 calc R U . . . C9D C 0.8545(2) 0.70135(6) 0.58437(8) 0.0246(5) Uani 1 1 d . . . . . C10D C 0.8862(3) 0.68478(7) 0.54016(8) 0.0371(6) Uani 1 1 d . . . . . H10D H 0.8702 0.6586 0.5343 0.045 Uiso 1 1 calc R U . . . C11D C 0.9416(3) 0.70656(7) 0.50430(9) 0.0406(7) Uani 1 1 d . . . . . H11D H 0.9626 0.6951 0.4734 0.049 Uiso 1 1 calc R U . . . C12D C 0.9676(3) 0.74457(7) 0.51203(9) 0.0339(6) Uani 1 1 d . . . . . C13D C 0.9326(3) 0.76055(7) 0.55658(9) 0.0424(7) Uani 1 1 d . . . . . H13D H 0.9480 0.7867 0.5625 0.051 Uiso 1 1 calc R U . . . C14D C 0.8760(3) 0.73946(7) 0.59268(9) 0.0380(6) Uani 1 1 d . . . . . H14D H 0.8520 0.7510 0.6230 0.046 Uiso 1 1 calc R U . . . C15D C 1.0348(3) 0.76712(8) 0.47350(9) 0.0467(7) Uani 1 1 d . . . . . H51D H 1.0894 0.7503 0.4543 0.070 Uiso 1 1 calc R U . . . H53D H 1.0959 0.7862 0.4915 0.070 Uiso 1 1 calc R U . . . H52D H 0.9631 0.7796 0.4497 0.070 Uiso 1 1 calc R U . . . H1D H 0.917(3) 0.6908(7) 0.6960(9) 0.035(8) Uiso 1 1 d . . . . . H21D H 1.417(3) 0.7169(7) 0.7120(9) 0.039(8) Uiso 1 1 d . . . . . H22D H 1.499(3) 0.6910(7) 0.6843(9) 0.035(7) Uiso 1 1 d . . . . . S1E S -0.19360(6) 0.34958(2) 0.63602(2) 0.02977(14) Uani 1 1 d . . . . . O1E O 0.05123(16) 0.39780(4) 0.74084(6) 0.0302(4) Uani 1 1 d . . . . . O2E O 0.27929(16) 0.40492(4) 0.75185(5) 0.0273(4) Uani 1 1 d . . . . . O3E O -0.29673(16) 0.36937(5) 0.66016(6) 0.0405(4) Uani 1 1 d . . . . . O4E O -0.22895(18) 0.31383(5) 0.61365(6) 0.0448(5) Uani 1 1 d . . . . . N1E N -0.0634(2) 0.34561(6) 0.68139(7) 0.0282(5) Uani 1 1 d . . . . . N2E N 0.4423(2) 0.36131(6) 0.70734(8) 0.0289(5) Uani 1 1 d . . . . . C1E C 0.1885(2) 0.35601(6) 0.69627(7) 0.0220(5) Uani 1 1 d . . . . . C2E C 0.0720(2) 0.33536(6) 0.67146(8) 0.0243(5) Uani 1 1 d . . . . . C3E C 0.0892(3) 0.30589(6) 0.63907(8) 0.0319(6) Uani 1 1 d . . . . . H3E H 0.0110 0.2919 0.6241 0.038 Uiso 1 1 calc R U . . . C4E C 0.2206(3) 0.29660(7) 0.62819(8) 0.0353(6) Uani 1 1 d . . . . . H4E H 0.2316 0.2765 0.6051 0.042 Uiso 1 1 calc R U . . . C5E C 0.3351(3) 0.31590(6) 0.65032(8) 0.0311(5) Uani 1 1 d . . . . . H5E H 0.4242 0.3092 0.6420 0.037 Uiso 1 1 calc R U . . . C6E C 0.3223(2) 0.34540(6) 0.68511(8) 0.0240(5) Uani 1 1 d . . . . . C7E C 0.1650(2) 0.38742(6) 0.73082(8) 0.0229(5) Uani 1 1 d . . . . . C8E C 0.2602(3) 0.43717(6) 0.78392(8) 0.0306(5) Uani 1 1 d . . . . . H82E H 0.2208 0.4581 0.7624 0.046 Uiso 1 1 calc R U . . . H83E H 0.3499 0.4448 0.8024 0.046 Uiso 1 1 calc R U . . . H81E H 0.1969 0.4305 0.8087 0.046 Uiso 1 1 calc R U . . . C9E C -0.1377(2) 0.37827(6) 0.58826(8) 0.0251(5) Uani 1 1 d . . . . . C10E C -0.1453(3) 0.36516(7) 0.53877(8) 0.0351(6) Uani 1 1 d . . . . . H10E H -0.1826 0.3409 0.5303 0.042 Uiso 1 1 calc R U . . . C11E C -0.0989(3) 0.38730(8) 0.50155(9) 0.0389(6) Uani 1 1 d . . . . . H11E H -0.1050 0.3781 0.4673 0.047 Uiso 1 1 calc R U . . . C12E C -0.0431(3) 0.42286(8) 0.51267(9) 0.0370(6) Uani 1 1 d . . . . . C13E C -0.0369(3) 0.43509(8) 0.56257(10) 0.0516(8) Uani 1 1 d . . . . . H13E H 0.0011 0.4593 0.5713 0.062 Uiso 1 1 calc R U . . . C14E C -0.0839(3) 0.41347(7) 0.60036(9) 0.0438(7) Uani 1 1 d . . . . . H14E H -0.0793 0.4228 0.6345 0.053 Uiso 1 1 calc R U . . . C15E C 0.0100(3) 0.44613(9) 0.47147(10) 0.0559(9) Uani 1 1 d . . . . . H53E H 0.0741 0.4310 0.4540 0.084 Uiso 1 1 calc R U . . . H51E H 0.0586 0.4683 0.4871 0.084 Uiso 1 1 calc R U . . . H52E H -0.0681 0.4543 0.4465 0.084 Uiso 1 1 calc R U . . . H1E H -0.059(3) 0.3625(8) 0.7014(10) 0.053(9) Uiso 1 1 d . . . . . H21E H 0.440(3) 0.3811(8) 0.7253(10) 0.051(9) Uiso 1 1 d . . . . . H22E H 0.518(3) 0.3565(7) 0.6947(9) 0.039(8) Uiso 1 1 d . . . . . S1F S 0.30832(6) 0.49088(2) 0.64115(2) 0.02722(13) Uani 1 1 d . . . . . O1F O 0.55141(16) 0.43800(4) 0.74278(6) 0.0292(4) Uani 1 1 d . . . . . O2F O 0.77926(16) 0.43023(4) 0.75335(5) 0.0276(4) Uani 1 1 d . . . . . O3F O 0.20493(16) 0.46970(5) 0.66327(6) 0.0383(4) Uani 1 1 d . . . . . O4F O 0.27382(18) 0.52799(5) 0.62245(6) 0.0378(4) Uani 1 1 d . . . . . N1F N 0.4392(2) 0.49257(6) 0.68683(7) 0.0246(4) Uani 1 1 d . . . . . N2F N 0.9445(2) 0.47545(6) 0.71225(8) 0.0287(4) Uani 1 1 d . . . . . C1F C 0.6907(2) 0.48127(6) 0.70132(7) 0.0209(4) Uani 1 1 d . . . . . C2F C 0.5750(2) 0.50273(6) 0.67815(7) 0.0231(5) Uani 1 1 d . . . . . C3F C 0.5936(3) 0.53361(6) 0.64771(8) 0.0295(5) Uani 1 1 d . . . . . H3F H 0.5162 0.5483 0.6338 0.035 Uiso 1 1 calc R U . . . C4F C 0.7255(3) 0.54302(7) 0.63764(8) 0.0328(6) Uani 1 1 d . . . . . H4F H 0.7374 0.5638 0.6157 0.039 Uiso 1 1 calc R U . . . C5F C 0.8387(2) 0.52305(6) 0.65858(8) 0.0278(5) Uani 1 1 d . . . . . H5F H 0.9281 0.5300 0.6509 0.033 Uiso 1 1 calc R U . . . C6F C 0.8248(2) 0.49224(6) 0.69137(8) 0.0221(4) Uani 1 1 d . . . . . C7F C 0.6649(2) 0.44868(6) 0.73371(8) 0.0218(5) Uani 1 1 d . . . . . C8F C 0.7585(3) 0.39696(6) 0.78343(8) 0.0310(5) Uani 1 1 d . . . . . H81F H 0.7182 0.3768 0.7606 0.047 Uiso 1 1 calc R U . . . H82F H 0.6953 0.4029 0.8086 0.047 Uiso 1 1 calc R U . . . H83F H 0.8478 0.3886 0.8015 0.047 Uiso 1 1 calc R U . . . C9F C 0.3647(2) 0.46515(6) 0.59066(8) 0.0255(5) Uani 1 1 d . . . . . C10F C 0.3539(2) 0.48053(6) 0.54196(8) 0.0296(5) Uani 1 1 d . . . . . H10F H 0.3146 0.5048 0.5355 0.035 Uiso 1 1 calc R U . . . C11F C 0.4007(3) 0.46039(6) 0.50281(8) 0.0312(6) Uani 1 1 d . . . . . H11F H 0.3917 0.4710 0.4693 0.037 Uiso 1 1 calc R U . . . C12F C 0.4603(2) 0.42523(7) 0.51083(8) 0.0304(5) Uani 1 1 d . . . . . C13F C 0.4703(3) 0.41047(7) 0.56015(9) 0.0427(7) Uani 1 1 d . . . . . H13F H 0.5109 0.3863 0.5668 0.051 Uiso 1 1 calc R U . . . C14F C 0.4227(3) 0.42999(7) 0.59973(9) 0.0390(7) Uani 1 1 d . . . . . H14F H 0.4299 0.4193 0.6332 0.047 Uiso 1 1 calc R U . . . C15F C 0.5172(3) 0.40464(7) 0.46809(9) 0.0401(6) Uani 1 1 d . . . . . H52F H 0.4411 0.3924 0.4461 0.060 Uiso 1 1 calc R U . . . H53F H 0.5836 0.3855 0.4827 0.060 Uiso 1 1 calc R U . . . H51F H 0.5639 0.4226 0.4477 0.060 Uiso 1 1 calc R U . . . H1F H 0.438(3) 0.4743(7) 0.7069(9) 0.045(8) Uiso 1 1 d . . . . . H21F H 0.945(2) 0.4543(7) 0.7294(8) 0.027(6) Uiso 1 1 d . . . . . H22F H 1.019(3) 0.4814(7) 0.6980(9) 0.040(8) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1A 0.0167(3) 0.0348(3) 0.0270(3) -0.0001(2) 0.0025(2) 0.0045(2) O1A 0.0190(9) 0.0309(9) 0.0414(9) 0.0071(7) 0.0070(7) -0.0025(7) O2A 0.0186(9) 0.0306(9) 0.0347(8) 0.0098(7) 0.0059(6) 0.0021(7) O3A 0.0148(9) 0.0597(12) 0.0381(9) -0.0017(8) 0.0075(7) -0.0007(8) O4A 0.0314(10) 0.0367(10) 0.0359(9) 0.0024(7) -0.0040(7) 0.0119(8) N1A 0.0165(10) 0.0322(11) 0.0246(9) -0.0011(8) 0.0044(7) 0.0020(8) N2A 0.0164(11) 0.0358(13) 0.0416(12) 0.0087(10) 0.0102(9) -0.0005(9) C1A 0.0177(11) 0.0228(11) 0.0226(10) -0.0036(8) 0.0039(8) -0.0011(9) C2A 0.0180(11) 0.0272(11) 0.0205(10) -0.0038(8) 0.0033(8) 0.0010(9) C3A 0.0269(13) 0.0303(13) 0.0306(12) 0.0031(10) 0.0016(10) 0.0016(10) C4A 0.0342(15) 0.0318(13) 0.0307(12) 0.0080(10) 0.0029(10) -0.0055(11) C5A 0.0231(13) 0.0356(13) 0.0306(12) 0.0048(10) 0.0075(9) -0.0044(10) C6A 0.0192(12) 0.0266(12) 0.0255(11) -0.0015(9) 0.0048(8) -0.0016(9) C7A 0.0180(11) 0.0230(11) 0.0224(10) -0.0036(8) 0.0051(8) -0.0010(9) C8A 0.0287(13) 0.0262(12) 0.0301(12) 0.0071(9) 0.0060(10) -0.0003(10) C9A 0.0198(12) 0.0321(12) 0.0228(10) 0.0019(9) 0.0008(9) 0.0007(10) C10A 0.0457(17) 0.0317(13) 0.0337(13) 0.0044(10) 0.0163(11) 0.0004(12) C11A 0.0407(16) 0.0404(15) 0.0321(13) -0.0012(11) 0.0169(11) -0.0004(12) C12A 0.0284(14) 0.0361(14) 0.0281(12) -0.0061(10) -0.0011(10) -0.0006(11) C13A 0.0480(18) 0.0287(13) 0.0435(14) -0.0002(11) 0.0097(12) -0.0070(12) C14A 0.0348(15) 0.0348(14) 0.0348(13) -0.0004(10) 0.0122(10) -0.0075(11) C15A 0.0467(18) 0.0426(16) 0.0424(15) -0.0132(12) 0.0036(12) 0.0036(13) S1B 0.0170(3) 0.0363(3) 0.0303(3) -0.0009(2) 0.0025(2) -0.0056(2) O1B 0.0187(9) 0.0324(9) 0.0436(9) -0.0068(7) 0.0082(7) 0.0016(7) O2B 0.0204(9) 0.0267(8) 0.0363(8) -0.0073(7) 0.0064(7) -0.0028(7) O3B 0.0169(9) 0.0610(12) 0.0414(9) 0.0034(9) 0.0078(7) -0.0018(8) O4B 0.0333(10) 0.0377(10) 0.0416(9) -0.0052(8) -0.0026(8) -0.0144(8) N1B 0.0206(11) 0.0307(11) 0.0276(10) -0.0007(8) 0.0046(8) -0.0033(9) N2B 0.0174(11) 0.0348(13) 0.0411(12) -0.0067(10) 0.0090(9) -0.0016(9) C1B 0.0206(12) 0.0231(11) 0.0222(10) 0.0010(8) 0.0054(8) 0.0012(9) C2B 0.0186(12) 0.0286(12) 0.0222(10) 0.0025(9) 0.0043(8) 0.0011(9) C3B 0.0284(14) 0.0267(12) 0.0352(12) -0.0032(10) 0.0027(10) -0.0041(10) C4B 0.0345(15) 0.0257(12) 0.0383(13) -0.0062(10) 0.0047(11) 0.0045(11) C5B 0.0238(13) 0.0331(13) 0.0366(13) -0.0010(10) 0.0094(10) 0.0067(10) C6B 0.0196(12) 0.0240(11) 0.0273(11) 0.0012(9) 0.0048(9) 0.0027(9) C7B 0.0192(12) 0.0261(11) 0.0212(10) 0.0024(8) 0.0037(8) 0.0009(9) C8B 0.0300(14) 0.0275(12) 0.0303(12) -0.0065(9) 0.0062(10) 0.0003(10) C9B 0.0185(12) 0.0325(12) 0.0236(11) -0.0021(9) -0.0003(9) -0.0007(10) C10B 0.0435(16) 0.0330(14) 0.0347(13) 0.0022(10) 0.0159(11) 0.0063(12) C11B 0.0386(16) 0.0434(15) 0.0360(13) 0.0045(11) 0.0156(11) 0.0063(13) C12B 0.0288(14) 0.0364(14) 0.0286(12) 0.0031(10) -0.0004(10) -0.0005(11) C13B 0.0445(17) 0.0310(14) 0.0448(15) -0.0010(11) 0.0074(12) 0.0039(12) C14B 0.0326(15) 0.0391(15) 0.0361(13) -0.0041(11) 0.0111(11) 0.0033(12) C15B 0.0400(17) 0.0461(16) 0.0471(15) 0.0132(13) 0.0043(12) -0.0014(13) S1C 0.0186(3) 0.0388(3) 0.0310(3) -0.0031(3) 0.0026(2) 0.0035(3) O1C 0.0202(9) 0.0291(9) 0.0448(9) 0.0036(7) 0.0093(7) -0.0034(7) O2C 0.0206(9) 0.0285(9) 0.0380(9) 0.0055(7) 0.0068(7) 0.0008(7) O3C 0.0178(9) 0.0637(13) 0.0415(9) -0.0060(9) 0.0080(7) -0.0007(9) O4C 0.0332(10) 0.0401(10) 0.0412(9) 0.0015(8) -0.0047(8) 0.0107(8) N1C 0.0203(11) 0.0354(12) 0.0283(10) -0.0007(9) 0.0055(8) 0.0012(9) N2C 0.0175(11) 0.0296(12) 0.0434(12) 0.0029(9) 0.0083(9) -0.0004(9) C1C 0.0194(12) 0.0213(11) 0.0245(10) -0.0048(8) 0.0056(8) -0.0019(9) C2C 0.0212(12) 0.0286(12) 0.0243(11) -0.0053(9) 0.0043(9) -0.0013(9) C3C 0.0302(14) 0.0317(13) 0.0303(12) 0.0017(10) -0.0004(10) 0.0008(11) C4C 0.0360(15) 0.0314(13) 0.0319(12) 0.0037(10) 0.0035(11) -0.0054(11) C5C 0.0252(13) 0.0323(13) 0.0348(12) -0.0025(10) 0.0095(10) -0.0068(10) C6C 0.0214(12) 0.0208(11) 0.0278(11) -0.0054(8) 0.0063(9) -0.0033(9) C7C 0.0206(12) 0.0212(11) 0.0269(11) -0.0049(8) 0.0058(9) -0.0007(9) C8C 0.0333(14) 0.0283(12) 0.0343(12) 0.0082(10) 0.0081(10) -0.0017(11) C9C 0.0248(13) 0.0326(13) 0.0252(11) 0.0018(9) 0.0030(9) -0.0012(10) C10C 0.0547(19) 0.0346(15) 0.0466(15) -0.0073(12) 0.0277(13) -0.0109(13) C11C 0.0513(19) 0.0431(16) 0.0464(15) -0.0088(12) 0.0252(13) -0.0074(14) C12C 0.0336(15) 0.0347(14) 0.0369(13) -0.0063(11) 0.0005(11) 0.0017(11) C13C 0.0508(19) 0.0313(14) 0.0501(16) 0.0026(12) 0.0085(13) -0.0062(13) C14C 0.0365(16) 0.0402(15) 0.0375(13) 0.0021(11) 0.0106(11) -0.0051(12) C15C 0.0480(19) 0.0430(17) 0.0603(18) -0.0175(14) 0.0042(14) 0.0019(14) S1D 0.0184(3) 0.0368(3) 0.0310(3) 0.0025(2) 0.0018(2) -0.0072(3) O1D 0.0199(9) 0.0290(9) 0.0448(9) -0.0069(7) 0.0083(7) 0.0018(7) O2D 0.0207(9) 0.0261(8) 0.0421(9) -0.0115(7) 0.0072(7) -0.0018(7) O3D 0.0170(9) 0.0679(13) 0.0408(10) 0.0039(9) 0.0083(7) 0.0011(9) O4D 0.0395(11) 0.0371(10) 0.0458(10) 0.0020(8) -0.0066(8) -0.0191(9) N2D 0.0176(11) 0.0304(12) 0.0505(13) -0.0100(10) 0.0123(9) -0.0016(9) N1D 0.0213(11) 0.0314(11) 0.0265(10) -0.0003(8) 0.0044(8) -0.0033(9) C1D 0.0178(11) 0.0217(11) 0.0246(10) 0.0030(8) 0.0036(8) 0.0008(9) C2D 0.0222(12) 0.0243(11) 0.0212(10) 0.0049(8) 0.0036(8) -0.0014(9) C3D 0.0320(14) 0.0249(12) 0.0298(12) -0.0003(9) -0.0025(10) -0.0022(10) C4D 0.0394(15) 0.0241(12) 0.0297(12) -0.0041(9) 0.0016(10) 0.0045(11) C5D 0.0276(13) 0.0290(12) 0.0318(12) -0.0015(10) 0.0067(10) 0.0070(10) C6D 0.0213(12) 0.0258(11) 0.0255(11) 0.0032(9) 0.0048(9) 0.0017(9) C7D 0.0198(12) 0.0227(11) 0.0245(11) 0.0028(8) 0.0048(9) -0.0013(9) C8D 0.0333(14) 0.0248(12) 0.0374(13) -0.0084(10) 0.0075(10) -0.0007(10) C9D 0.0196(12) 0.0298(12) 0.0238(11) -0.0014(9) -0.0002(9) -0.0013(9) C10D 0.0529(18) 0.0282(13) 0.0306(12) -0.0019(10) 0.0062(11) 0.0055(12) C11D 0.0556(19) 0.0423(15) 0.0257(12) 0.0004(11) 0.0122(11) 0.0081(14) C12D 0.0276(14) 0.0429(15) 0.0307(12) 0.0087(11) 0.0020(10) 0.0044(11) C13D 0.0583(19) 0.0288(13) 0.0403(14) 0.0010(11) 0.0062(13) -0.0090(13) C14D 0.0525(18) 0.0320(14) 0.0318(13) -0.0063(10) 0.0137(12) -0.0020(12) C15D 0.0433(18) 0.0557(18) 0.0422(15) 0.0183(13) 0.0098(12) 0.0005(14) S1E 0.0195(3) 0.0380(3) 0.0311(3) 0.0070(3) 0.0003(2) -0.0048(3) O1E 0.0211(9) 0.0283(9) 0.0427(9) -0.0007(7) 0.0095(7) 0.0027(7) O2E 0.0204(9) 0.0264(8) 0.0360(8) -0.0061(7) 0.0070(7) -0.0008(7) O3E 0.0174(9) 0.0684(13) 0.0365(9) 0.0103(9) 0.0064(7) 0.0026(9) O4E 0.0411(11) 0.0403(10) 0.0486(10) 0.0068(8) -0.0113(9) -0.0172(9) N1E 0.0219(11) 0.0345(12) 0.0276(10) 0.0036(9) 0.0007(8) -0.0018(9) N2E 0.0186(11) 0.0283(11) 0.0414(12) -0.0022(9) 0.0100(9) 0.0012(9) C1E 0.0204(12) 0.0215(11) 0.0245(10) 0.0048(8) 0.0043(8) 0.0027(9) C2E 0.0217(12) 0.0270(12) 0.0243(11) 0.0070(9) 0.0033(9) 0.0014(9) C3E 0.0307(14) 0.0298(13) 0.0335(12) -0.0015(10) -0.0020(10) -0.0001(11) C4E 0.0402(16) 0.0337(14) 0.0312(12) -0.0067(10) 0.0011(11) 0.0051(12) C5E 0.0296(14) 0.0314(13) 0.0336(12) 0.0008(10) 0.0085(10) 0.0098(11) C6E 0.0224(12) 0.0223(11) 0.0277(11) 0.0064(9) 0.0044(9) 0.0024(9) C7E 0.0190(12) 0.0238(11) 0.0269(11) 0.0065(9) 0.0071(9) 0.0017(9) C8E 0.0321(14) 0.0262(12) 0.0351(12) -0.0044(10) 0.0100(10) 0.0003(10) C9E 0.0190(12) 0.0305(12) 0.0254(11) 0.0014(9) 0.0014(9) 0.0012(9) C10E 0.0362(15) 0.0351(14) 0.0337(13) -0.0039(10) 0.0031(11) -0.0015(12) C11E 0.0406(16) 0.0520(17) 0.0250(12) 0.0017(11) 0.0076(11) 0.0022(13) C12E 0.0282(14) 0.0507(16) 0.0307(13) 0.0129(11) -0.0008(10) -0.0041(12) C13E 0.070(2) 0.0425(16) 0.0397(15) 0.0045(12) -0.0017(14) -0.0235(15) C14E 0.067(2) 0.0381(15) 0.0259(12) -0.0027(11) 0.0066(12) -0.0130(14) C15E 0.0464(19) 0.079(2) 0.0410(15) 0.0231(15) 0.0025(13) -0.0138(17) S1F 0.0189(3) 0.0358(3) 0.0264(3) -0.0036(2) 0.0008(2) 0.0048(2) O1F 0.0190(9) 0.0277(9) 0.0415(9) 0.0054(7) 0.0067(7) -0.0024(7) O2F 0.0215(9) 0.0245(8) 0.0374(8) 0.0089(7) 0.0058(7) 0.0002(7) O3F 0.0178(9) 0.0651(12) 0.0327(9) -0.0031(8) 0.0053(7) -0.0010(8) O4F 0.0361(11) 0.0369(10) 0.0377(9) -0.0049(7) -0.0056(8) 0.0170(8) N1F 0.0204(10) 0.0300(11) 0.0231(9) 0.0001(8) 0.0020(7) 0.0018(8) N2F 0.0197(11) 0.0270(11) 0.0404(12) 0.0068(9) 0.0082(9) 0.0000(9) C1F 0.0213(12) 0.0193(10) 0.0221(10) -0.0043(8) 0.0033(8) -0.0016(9) C2F 0.0222(12) 0.0240(11) 0.0230(10) -0.0045(8) 0.0026(8) 0.0014(9) C3F 0.0312(14) 0.0245(12) 0.0311(12) 0.0026(9) -0.0028(10) 0.0021(10) C4F 0.0389(16) 0.0274(13) 0.0313(12) 0.0071(10) 0.0007(11) -0.0053(11) C5F 0.0260(13) 0.0298(12) 0.0283(11) 0.0023(9) 0.0061(9) -0.0079(10) C6F 0.0206(12) 0.0206(11) 0.0254(10) -0.0032(8) 0.0046(8) -0.0019(9) C7F 0.0206(12) 0.0196(11) 0.0255(11) -0.0012(8) 0.0039(9) -0.0012(9) C8F 0.0304(14) 0.0250(12) 0.0383(13) 0.0088(10) 0.0066(10) -0.0001(10) C9F 0.0215(12) 0.0278(12) 0.0267(11) -0.0006(9) 0.0019(9) 0.0006(9) C10F 0.0309(14) 0.0262(12) 0.0316(12) 0.0023(9) 0.0036(10) 0.0047(10) C11F 0.0377(15) 0.0321(13) 0.0237(11) 0.0031(10) 0.0038(10) 0.0021(11) C12F 0.0247(13) 0.0357(13) 0.0299(12) -0.0051(10) 0.0006(10) -0.0003(11) C13F 0.0567(19) 0.0344(14) 0.0353(14) -0.0003(11) -0.0003(12) 0.0138(13) C14F 0.0600(19) 0.0316(14) 0.0247(12) 0.0036(10) 0.0022(11) 0.0103(13) C15F 0.0423(17) 0.0467(16) 0.0311(13) -0.0065(11) 0.0036(11) 0.0085(13) 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' 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 O4A S1A O3A 119.13(11) . . ? O4A S1A N1A 109.05(10) . . ? O3A S1A N1A 104.65(10) . . ? O4A S1A C9A 108.15(10) . . ? O3A S1A C9A 109.10(11) . . ? N1A S1A C9A 106.00(10) . . ? C7A O2A C8A 116.83(18) . . ? C2A N1A S1A 120.10(15) . . ? C2A N1A H1A 115(2) . . ? S1A N1A H1A 103.9(19) . . ? C6A N2A H21A 118.5(19) . . ? C6A N2A H22A 115.3(16) . . ? H21A N2A H22A 120(2) . . ? C2A C1A C6A 117.78(19) . . ? C2A C1A C7A 119.2(2) . . ? C6A C1A C7A 122.99(19) . . ? C3A C2A C1A 121.5(2) . . ? C3A C2A N1A 118.2(2) . . ? C1A C2A N1A 120.29(19) . . ? C2A C3A C4A 119.6(2) . . ? C2A C3A H3A 120.2 . . ? C4A C3A H3A 120.2 . . ? C5A C4A C3A 120.7(2) . . ? C5A C4A H4A 119.7 . . ? C3A C4A H4A 119.7 . . ? C4A C5A C6A 121.5(2) . . ? C4A C5A H5A 119.3 . . ? C6A C5A H5A 119.3 . . ? N2A C6A C5A 116.7(2) . . ? N2A C6A C1A 124.5(2) . . ? C5A C6A C1A 118.8(2) . . ? O1A C7A O2A 120.46(19) . . ? O1A C7A C1A 125.35(19) . . ? O2A C7A C1A 114.18(19) . . ? O2A C8A H84A 109.5 . . ? O2A C8A H83A 109.5 . . ? H84A C8A H83A 109.5 . . ? O2A C8A H82A 109.5 . . ? H84A C8A H82A 109.5 . . ? H83A C8A H82A 109.5 . . ? C14A C9A C10A 120.3(2) . . ? C14A C9A S1A 120.62(19) . . ? C10A C9A S1A 118.93(18) . . ? C11A C10A C9A 119.6(2) . . ? C11A C10A H10A 120.2 . . ? C9A C10A H10A 120.2 . . ? C10A C11A C12A 121.2(2) . . ? C10A C11A H11A 119.4 . . ? C12A C11A H11A 119.4 . . ? C11A C12A C13A 118.0(2) . . ? C11A C12A C15A 120.5(2) . . ? C13A C12A C15A 121.5(2) . . ? C14A C13A C12A 121.5(2) . . ? C14A C13A H13A 119.2 . . ? C12A C13A H13A 119.2 . . ? C9A C14A C13A 119.3(2) . . ? C9A C14A H14A 120.3 . . ? C13A C14A H14A 120.3 . . ? C12A C15A H52A 109.5 . . ? C12A C15A H53A 109.5 . . ? H52A C15A H53A 109.5 . . ? C12A C15A H51A 109.5 . . ? H52A C15A H51A 109.5 . . ? H53A C15A H51A 109.5 . . ? O4B S1B O3B 119.35(11) . . ? O4B S1B N1B 108.78(10) . . ? O3B S1B N1B 104.63(10) . . ? O4B S1B C9B 107.88(10) . . ? O3B S1B C9B 109.27(11) . . ? N1B S1B C9B 106.18(10) . . ? C7B O2B C8B 116.70(18) . . ? C2B N1B S1B 120.25(15) . . ? C2B N1B H1B 112.6(19) . . ? S1B N1B H1B 104.4(17) . . ? C6B N2B H21B 118.0(19) . . ? C6B N2B H22B 117.4(17) . . ? H21B N2B H22B 120(3) . . ? C6B C1B C2B 117.87(19) . . ? C6B C1B C7B 122.89(19) . . ? C2B C1B C7B 119.2(2) . . ? C3B C2B N1B 118.4(2) . . ? C3B C2B C1B 121.4(2) . . ? N1B C2B C1B 120.21(19) . . ? C2B C3B C4B 119.6(2) . . ? C2B C3B H3B 120.2 . . ? C4B C3B H3B 120.2 . . ? C5B C4B C3B 120.6(2) . . ? C5B C4B H4B 119.7 . . ? C3B C4B H4B 119.7 . . ? C4B C5B C6B 121.6(2) . . ? C4B C5B H5B 119.2 . . ? C6B C5B H5B 119.2 . . ? N2B C6B C5B 116.2(2) . . ? N2B C6B C1B 124.9(2) . . ? C5B C6B C1B 118.9(2) . . ? O1B C7B O2B 120.4(2) . . ? O1B C7B C1B 125.4(2) . . ? O2B C7B C1B 114.23(19) . . ? O2B C8B H83B 109.5 . . ? O2B C8B H82B 109.5 . . ? H83B C8B H82B 109.5 . . ? O2B C8B H81B 109.5 . . ? H83B C8B H81B 109.5 . . ? H82B C8B H81B 109.5 . . ? C14B C9B C10B 119.9(2) . . ? C14B C9B S1B 120.95(19) . . ? C10B C9B S1B 119.05(18) . . ? C11B C10B C9B 119.7(2) . . ? C11B C10B H10B 120.2 . . ? C9B C10B H10B 120.2 . . ? C12B C11B C10B 121.4(2) . . ? C12B C11B H11B 119.3 . . ? C10B C11B H11B 119.3 . . ? C11B C12B C13B 117.8(2) . . ? C11B C12B C15B 120.2(2) . . ? C13B C12B C15B 121.9(2) . . ? C14B C13B C12B 121.6(2) . . ? C14B C13B H13B 119.2 . . ? C12B C13B H13B 119.2 . . ? C13B C14B C9B 119.6(2) . . ? C13B C14B H14B 120.2 . . ? C9B C14B H14B 120.2 . . ? C12B C15B H53B 109.5 . . ? C12B C15B H51B 109.5 . . ? H53B C15B H51B 109.5 . . ? C12B C15B H52B 109.5 . . ? H53B C15B H52B 109.5 . . ? H51B C15B H52B 109.5 . . ? O3C S1C O4C 119.36(11) . . ? O3C S1C N1C 104.74(10) . . ? O4C S1C N1C 108.78(11) . . ? O3C S1C C9C 108.66(11) . . ? O4C S1C C9C 107.75(10) . . ? N1C S1C C9C 106.94(10) . . ? C7C O2C C8C 116.34(18) . . ? C2C N1C S1C 121.55(16) . . ? C2C N1C H1C 111.2(18) . . ? S1C N1C H1C 107.7(17) . . ? C6C N2C H21C 117.7(19) . . ? C6C N2C H22C 116.4(18) . . ? H21C N2C H22C 124(3) . . ? C6C C1C C2C 117.66(19) . . ? C6C C1C C7C 123.15(19) . . ? C2C C1C C7C 119.2(2) . . ? C3C C2C N1C 118.5(2) . . ? C3C C2C C1C 121.6(2) . . ? N1C C2C C1C 119.9(2) . . ? C2C C3C C4C 119.6(2) . . ? C2C C3C H3C 120.2 . . ? C4C C3C H3C 120.2 . . ? C5C C4C C3C 120.7(2) . . ? C5C C4C H4C 119.6 . . ? C3C C4C H4C 119.6 . . ? C4C C5C C6C 121.5(2) . . ? C4C C5C H5C 119.2 . . ? C6C C5C H5C 119.2 . . ? N2C C6C C5C 116.6(2) . . ? N2C C6C C1C 124.6(2) . . ? C5C C6C C1C 118.7(2) . . ? O1C C7C O2C 120.4(2) . . ? O1C C7C C1C 125.3(2) . . ? O2C C7C C1C 114.25(19) . . ? O2C C8C H83C 109.5 . . ? O2C C8C H82C 109.5 . . ? H83C C8C H82C 109.5 . . ? O2C C8C H81C 109.5 . . ? H83C C8C H81C 109.5 . . ? H82C C8C H81C 109.5 . . ? C10C C9C C14C 119.6(2) . . ? C10C C9C S1C 119.50(19) . . ? C14C C9C S1C 120.87(19) . . ? C9C C10C C11C 120.0(2) . . ? C9C C10C H10C 120.0 . . ? C11C C10C H10C 120.0 . . ? C12C C11C C10C 121.0(3) . . ? C12C C11C H11C 119.5 . . ? C10C C11C H11C 119.5 . . ? C11C C12C C13C 118.3(2) . . ? C11C C12C C15C 120.1(3) . . ? C13C C12C C15C 121.6(2) . . ? C14C C13C C12C 121.6(2) . . ? C14C C13C H13C 119.2 . . ? C12C C13C H13C 119.2 . . ? C13C C14C C9C 119.4(3) . . ? C13C C14C H14C 120.3 . . ? C9C C14C H14C 120.3 . . ? C12C C15C H51C 109.5 . . ? C12C C15C H52C 109.5 . . ? H51C C15C H52C 109.5 . . ? C12C C15C H53C 109.5 . . ? H51C C15C H53C 109.5 . . ? H52C C15C H53C 109.5 . . ? O4D S1D O3D 119.12(11) . . ? O4D S1D N1D 109.72(10) . . ? O3D S1D N1D 104.07(10) . . ? O4D S1D C9D 107.89(11) . . ? O3D S1D C9D 109.34(11) . . ? N1D S1D C9D 105.95(10) . . ? C7D O2D C8D 117.32(18) . . ? C6D N2D H21D 118.4(18) . . ? C6D N2D H22D 117.6(16) . . ? H21D N2D H22D 117(2) . . ? C2D N1D S1D 121.93(15) . . ? C2D N1D H1D 113.9(19) . . ? S1D N1D H1D 106.8(18) . . ? C6D C1D C2D 118.12(19) . . ? C6D C1D C7D 122.82(19) . . ? C2D C1D C7D 119.1(2) . . ? C3D C2D N1D 118.9(2) . . ? C3D C2D C1D 121.3(2) . . ? N1D C2D C1D 119.81(19) . . ? C2D C3D C4D 119.4(2) . . ? C2D C3D H3D 120.3 . . ? C4D C3D H3D 120.3 . . ? C5D C4D C3D 121.1(2) . . ? C5D C4D H4D 119.5 . . ? C3D C4D H4D 119.5 . . ? C4D C5D C6D 121.3(2) . . ? C4D C5D H5D 119.3 . . ? C6D C5D H5D 119.3 . . ? N2D C6D C5D 116.4(2) . . ? N2D C6D C1D 124.8(2) . . ? C5D C6D C1D 118.8(2) . . ? O1D C7D O2D 119.95(19) . . ? O1D C7D C1D 125.5(2) . . ? O2D C7D C1D 114.51(19) . . ? O2D C8D H83D 109.5 . . ? O2D C8D H82D 109.5 . . ? H83D C8D H82D 109.5 . . ? O2D C8D H81D 109.5 . . ? H83D C8D H81D 109.5 . . ? H82D C8D H81D 109.5 . . ? C10D C9D C14D 120.5(2) . . ? C10D C9D S1D 119.86(18) . . ? C14D C9D S1D 119.54(18) . . ? C9D C10D C11D 119.1(2) . . ? C9D C10D H10D 120.4 . . ? C11D C10D H10D 120.4 . . ? C10D C11D C12D 121.8(2) . . ? C10D C11D H11D 119.1 . . ? C12D C11D H11D 119.1 . . ? C13D C12D C11D 117.7(2) . . ? C13D C12D C15D 121.7(2) . . ? C11D C12D C15D 120.5(2) . . ? C14D C13D C12D 121.5(2) . . ? C14D C13D H13D 119.2 . . ? C12D C13D H13D 119.2 . . ? C13D C14D C9D 119.3(2) . . ? C13D C14D H14D 120.3 . . ? C9D C14D H14D 120.3 . . ? C12D C15D H51D 109.5 . . ? C12D C15D H53D 109.5 . . ? H51D C15D H53D 109.5 . . ? C12D C15D H52D 109.5 . . ? H51D C15D H52D 109.5 . . ? H53D C15D H52D 109.5 . . ? O4E S1E O3E 118.23(12) . . ? O4E S1E N1E 110.41(11) . . ? O3E S1E N1E 103.96(10) . . ? O4E S1E C9E 107.70(11) . . ? O3E S1E C9E 109.20(11) . . ? N1E S1E C9E 106.80(10) . . ? C7E O2E C8E 116.62(18) . . ? C2E N1E S1E 122.66(16) . . ? C2E N1E H1E 110(2) . . ? S1E N1E H1E 113(2) . . ? C6E N2E H21E 119.9(19) . . ? C6E N2E H22E 118.8(16) . . ? H21E N2E H22E 118(3) . . ? C6E C1E C2E 117.53(19) . . ? C6E C1E C7E 123.04(19) . . ? C2E C1E C7E 119.4(2) . . ? C3E C2E N1E 119.8(2) . . ? C3E C2E C1E 121.3(2) . . ? N1E C2E C1E 118.8(2) . . ? C2E C3E C4E 119.9(2) . . ? C2E C3E H3E 120.1 . . ? C4E C3E H3E 120.1 . . ? C5E C4E C3E 121.0(2) . . ? C5E C4E H4E 119.5 . . ? C3E C4E H4E 119.5 . . ? C4E C5E C6E 120.8(2) . . ? C4E C5E H5E 119.6 . . ? C6E C5E H5E 119.6 . . ? N2E C6E C5E 116.4(2) . . ? N2E C6E C1E 124.1(2) . . ? C5E C6E C1E 119.4(2) . . ? O1E C7E O2E 120.0(2) . . ? O1E C7E C1E 125.0(2) . . ? O2E C7E C1E 114.96(19) . . ? O2E C8E H82E 109.5 . . ? O2E C8E H83E 109.5 . . ? H82E C8E H83E 109.5 . . ? O2E C8E H81E 109.5 . . ? H82E C8E H81E 109.5 . . ? H83E C8E H81E 109.5 . . ? C10E C9E C14E 119.9(2) . . ? C10E C9E S1E 119.67(18) . . ? C14E C9E S1E 120.39(17) . . ? C9E C10E C11E 119.7(2) . . ? C9E C10E H10E 120.1 . . ? C11E C10E H10E 120.1 . . ? C10E C11E C12E 121.7(2) . . ? C10E C11E H11E 119.2 . . ? C12E C11E H11E 119.2 . . ? C13E C12E C11E 117.1(2) . . ? C13E C12E C15E 122.3(3) . . ? C11E C12E C15E 120.6(2) . . ? C12E C13E C14E 122.1(3) . . ? C12E C13E H13E 118.9 . . ? C14E C13E H13E 118.9 . . ? C9E C14E C13E 119.4(2) . . ? C9E C14E H14E 120.3 . . ? C13E C14E H14E 120.3 . . ? C12E C15E H53E 109.5 . . ? C12E C15E H51E 109.5 . . ? H53E C15E H51E 109.5 . . ? C12E C15E H52E 109.5 . . ? H53E C15E H52E 109.5 . . ? H51E C15E H52E 109.5 . . ? O4F S1F O3F 118.36(11) . . ? O4F S1F N1F 110.14(10) . . ? O3F S1F N1F 104.05(10) . . ? O4F S1F C9F 107.63(10) . . ? O3F S1F C9F 109.60(11) . . ? N1F S1F C9F 106.48(10) . . ? C7F O2F C8F 116.26(18) . . ? C2F N1F S1F 123.15(15) . . ? C2F N1F H1F 113.0(19) . . ? S1F N1F H1F 110.9(18) . . ? C6F N2F H21F 122.1(16) . . ? C6F N2F H22F 115.7(16) . . ? H21F N2F H22F 118(2) . . ? C6F C1F C2F 117.92(19) . . ? C6F C1F C7F 123.39(19) . . ? C2F C1F C7F 118.7(2) . . ? C3F C2F N1F 119.3(2) . . ? C3F C2F C1F 121.0(2) . . ? N1F C2F C1F 119.75(19) . . ? C2F C3F C4F 119.7(2) . . ? C2F C3F H3F 120.2 . . ? C4F C3F H3F 120.2 . . ? C5F C4F C3F 121.2(2) . . ? C5F C4F H4F 119.4 . . ? C3F C4F H4F 119.4 . . ? C4F C5F C6F 120.9(2) . . ? C4F C5F H5F 119.5 . . ? C6F C5F H5F 119.5 . . ? N2F C6F C5F 116.3(2) . . ? N2F C6F C1F 124.5(2) . . ? C5F C6F C1F 119.24(19) . . ? O1F C7F O2F 120.13(19) . . ? O1F C7F C1F 125.56(19) . . ? O2F C7F C1F 114.31(19) . . ? O2F C8F H81F 109.5 . . ? O2F C8F H82F 109.5 . . ? H81F C8F H82F 109.5 . . ? O2F C8F H83F 109.5 . . ? H81F C8F H83F 109.5 . . ? H82F C8F H83F 109.5 . . ? C14F C9F C10F 119.9(2) . . ? C14F C9F S1F 120.14(17) . . ? C10F C9F S1F 119.94(18) . . ? C11F C10F C9F 119.5(2) . . ? C11F C10F H10F 120.2 . . ? C9F C10F H10F 120.2 . . ? C10F C11F C12F 121.9(2) . . ? C10F C11F H11F 119.1 . . ? C12F C11F H11F 119.1 . . ? C11F C12F C13F 117.5(2) . . ? C11F C12F C15F 120.9(2) . . ? C13F C12F C15F 121.6(2) . . ? C14F C13F C12F 121.5(2) . . ? C14F C13F H13F 119.2 . . ? C12F C13F H13F 119.2 . . ? C13F C14F C9F 119.7(2) . . ? C13F C14F H14F 120.1 . . ? C9F C14F H14F 120.1 . . ? C12F C15F H52F 109.5 . . ? C12F C15F H53F 109.5 . . ? H52F C15F H53F 109.5 . . ? C12F C15F H51F 109.5 . . ? H52F C15F H51F 109.5 . . ? H53F C15F H51F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1A O4A 1.4287(16) . ? S1A O3A 1.4318(17) . ? S1A N1A 1.6394(18) . ? S1A C9A 1.753(2) . ? O1A C7A 1.219(3) . ? O2A C7A 1.332(2) . ? O2A C8A 1.443(2) . ? N1A C2A 1.424(3) . ? N1A H1A 0.82(3) . ? N2A C6A 1.354(3) . ? N2A H21A 0.84(3) . ? N2A H22A 0.86(3) . ? C1A C2A 1.422(3) . ? C1A C6A 1.425(3) . ? C1A C7A 1.478(3) . ? C2A C3A 1.377(3) . ? C3A C4A 1.388(3) . ? C3A H3A 0.9500 . ? C4A C5A 1.364(3) . ? C4A H4A 0.9500 . ? C5A C6A 1.409(3) . ? C5A H5A 0.9500 . ? C8A H84A 0.9800 . ? C8A H83A 0.9800 . ? C8A H82A 0.9800 . ? C9A C14A 1.375(3) . ? C9A C10A 1.383(3) . ? C10A C11A 1.380(3) . ? C10A H10A 0.9500 . ? C11A C12A 1.383(3) . ? C11A H11A 0.9500 . ? C12A C13A 1.387(3) . ? C12A C15A 1.493(3) . ? C13A C14A 1.383(3) . ? C13A H13A 0.9500 . ? C14A H14A 0.9500 . ? C15A H52A 0.9800 . ? C15A H53A 0.9800 . ? C15A H51A 0.9800 . ? S1B O4B 1.4296(17) . ? S1B O3B 1.4300(18) . ? S1B N1B 1.6416(18) . ? S1B C9B 1.749(2) . ? O1B C7B 1.219(3) . ? O2B C7B 1.334(2) . ? O2B C8B 1.448(2) . ? N1B C2B 1.420(3) . ? N1B H1B 0.83(2) . ? N2B C6B 1.358(3) . ? N2B H21B 0.86(3) . ? N2B H22B 0.84(3) . ? C1B C6B 1.423(3) . ? C1B C2B 1.425(3) . ? C1B C7B 1.478(3) . ? C2B C3B 1.380(3) . ? C3B C4B 1.387(3) . ? C3B H3B 0.9500 . ? C4B C5B 1.370(3) . ? C4B H4B 0.9500 . ? C5B C6B 1.404(3) . ? C5B H5B 0.9500 . ? C8B H83B 0.9800 . ? C8B H82B 0.9800 . ? C8B H81B 0.9800 . ? C9B C14B 1.381(3) . ? C9B C10B 1.384(3) . ? C10B C11B 1.383(3) . ? C10B H10B 0.9500 . ? C11B C12B 1.382(3) . ? C11B H11B 0.9500 . ? C12B C13B 1.389(4) . ? C12B C15B 1.494(3) . ? C13B C14B 1.377(3) . ? C13B H13B 0.9500 . ? C14B H14B 0.9500 . ? C15B H53B 0.9800 . ? C15B H51B 0.9800 . ? C15B H52B 0.9800 . ? S1C O3C 1.4309(18) . ? S1C O4C 1.4310(17) . ? S1C N1C 1.6341(19) . ? S1C C9C 1.758(2) . ? O1C C7C 1.219(3) . ? O2C C7C 1.333(2) . ? O2C C8C 1.447(2) . ? N1C C2C 1.423(3) . ? N1C H1C 0.80(2) . ? N2C C6C 1.358(3) . ? N2C H21C 0.87(3) . ? N2C H22C 0.86(3) . ? C1C C6C 1.424(3) . ? C1C C2C 1.425(3) . ? C1C C7C 1.477(3) . ? C2C C3C 1.375(3) . ? C3C C4C 1.384(3) . ? C3C H3C 0.9500 . ? C4C C5C 1.367(3) . ? C4C H4C 0.9500 . ? C5C C6C 1.406(3) . ? C5C H5C 0.9500 . ? C8C H83C 0.9800 . ? C8C H82C 0.9800 . ? C8C H81C 0.9800 . ? C9C C10C 1.381(3) . ? C9C C14C 1.383(3) . ? C10C C11C 1.387(3) . ? C10C H10C 0.9500 . ? C11C C12C 1.371(3) . ? C11C H11C 0.9500 . ? C12C C13C 1.387(4) . ? C12C C15C 1.498(3) . ? C13C C14C 1.380(4) . ? C13C H13C 0.9500 . ? C14C H14C 0.9500 . ? C15C H51C 0.9800 . ? C15C H52C 0.9800 . ? C15C H53C 0.9800 . ? S1D O4D 1.4267(17) . ? S1D O3D 1.4307(18) . ? S1D N1D 1.6362(19) . ? S1D C9D 1.755(2) . ? O1D C7D 1.223(3) . ? O2D C7D 1.333(2) . ? O2D C8D 1.442(2) . ? N2D C6D 1.354(3) . ? N2D H21D 0.84(3) . ? N2D H22D 0.88(3) . ? N1D C2D 1.420(3) . ? N1D H1D 0.79(2) . ? C1D C6D 1.419(3) . ? C1D C2D 1.427(3) . ? C1D C7D 1.475(3) . ? C2D C3D 1.380(3) . ? C3D C4D 1.387(3) . ? C3D H3D 0.9500 . ? C4D C5D 1.366(3) . ? C4D H4D 0.9500 . ? C5D C6D 1.406(3) . ? C5D H5D 0.9500 . ? C8D H83D 0.9800 . ? C8D H82D 0.9800 . ? C8D H81D 0.9800 . ? C9D C10D 1.370(3) . ? C9D C14D 1.381(3) . ? C10D C11D 1.379(3) . ? C10D H10D 0.9500 . ? C11D C12D 1.382(3) . ? C11D H11D 0.9500 . ? C12D C13D 1.380(3) . ? C12D C15D 1.502(3) . ? C13D C14D 1.375(3) . ? C13D H13D 0.9500 . ? C14D H14D 0.9500 . ? C15D H51D 0.9800 . ? C15D H53D 0.9800 . ? C15D H52D 0.9800 . ? S1E O4E 1.4205(17) . ? S1E O3E 1.4358(18) . ? S1E N1E 1.6283(19) . ? S1E C9E 1.753(2) . ? O1E C7E 1.226(3) . ? O2E C7E 1.329(2) . ? O2E C8E 1.446(2) . ? N1E C2E 1.422(3) . ? N1E H1E 0.79(3) . ? N2E C6E 1.359(3) . ? N2E H21E 0.85(3) . ? N2E H22E 0.86(3) . ? C1E C6E 1.420(3) . ? C1E C2E 1.433(3) . ? C1E C7E 1.472(3) . ? C2E C3E 1.371(3) . ? C3E C4E 1.384(3) . ? C3E H3E 0.9500 . ? C4E C5E 1.371(3) . ? C4E H4E 0.9500 . ? C5E C6E 1.404(3) . ? C5E H5E 0.9500 . ? C8E H82E 0.9800 . ? C8E H83E 0.9800 . ? C8E H81E 0.9800 . ? C9E C10E 1.372(3) . ? C9E C14E 1.375(3) . ? C10E C11E 1.374(3) . ? C10E H10E 0.9500 . ? C11E C12E 1.389(3) . ? C11E H11E 0.9500 . ? C12E C13E 1.373(3) . ? C12E C15E 1.503(3) . ? C13E C14E 1.377(3) . ? C13E H13E 0.9500 . ? C14E H14E 0.9500 . ? C15E H53E 0.9800 . ? C15E H51E 0.9800 . ? C15E H52E 0.9800 . ? S1F O4F 1.4295(16) . ? S1F O3F 1.4355(18) . ? S1F N1F 1.6330(18) . ? S1F C9F 1.753(2) . ? O1F C7F 1.219(3) . ? O2F C7F 1.335(2) . ? O2F C8F 1.448(2) . ? N1F C2F 1.415(3) . ? N1F H1F 0.84(2) . ? N2F C6F 1.358(3) . ? N2F H21F 0.88(2) . ? N2F H22F 0.88(3) . ? C1F C6F 1.416(3) . ? C1F C2F 1.428(3) . ? C1F C7F 1.475(3) . ? C2F C3F 1.381(3) . ? C3F C4F 1.382(3) . ? C3F H3F 0.9500 . ? C4F C5F 1.364(3) . ? C4F H4F 0.9500 . ? C5F C6F 1.408(3) . ? C5F H5F 0.9500 . ? C8F H81F 0.9800 . ? C8F H82F 0.9800 . ? C8F H83F 0.9800 . ? C9F C14F 1.377(3) . ? C9F C10F 1.381(3) . ? C10F C11F 1.375(3) . ? C10F H10F 0.9500 . ? C11F C12F 1.380(3) . ? C11F H11F 0.9500 . ? C12F C13F 1.387(3) . ? C12F C15F 1.501(3) . ? C13F C14F 1.376(3) . ? C13F H13F 0.9500 . ? C14F H14F 0.9500 . ? C15F H52F 0.9800 . ? C15F H53F 0.9800 . ? C15F H51F 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C3A H3A O4A 0.95 2.43 2.992(3) 117.6 . N1A H1A O1A 0.82(3) 1.94(3) 2.612(2) 140(3) . N2A H21A O2A 0.84(3) 1.97(3) 2.593(3) 130(2) . N2A H21A O1B 0.84(3) 2.44(3) 3.162(3) 144(2) 1_455 N2A H22A O3A 0.86(3) 2.14(3) 2.987(3) 168(2) 1_455 C3B H3B O4B 0.95 2.44 2.994(3) 117.3 . C8B H81B O3A 0.98 2.65 3.457(3) 140.1 . N1B H1B O1B 0.83(2) 1.91(2) 2.613(2) 143(3) . N2B H21B O1A 0.86(3) 2.43(3) 3.138(3) 140(2) . N2B H21B O2B 0.86(3) 1.95(3) 2.599(3) 131(2) . N2B H22B O3B 0.84(3) 2.18(3) 3.012(3) 172(2) 1_455 C3C H3C O4C 0.95 2.40 2.984(3) 119.1 . C8C H83C O3D 0.98 2.60 3.374(3) 136.0 . N1C H1C O1C 0.80(2) 1.91(2) 2.603(2) 145(2) . N2C H21C O2C 0.87(3) 1.94(3) 2.602(3) 131(2) . N2C H21C O1D 0.87(3) 2.36(3) 3.076(3) 139(2) . N2C H22C O3C 0.86(3) 2.20(3) 3.016(3) 159(3) 1_655 C3D H3D O4D 0.95 2.44 3.065(3) 123.0 . N1D H1D O1D 0.79(2) 1.93(2) 2.599(2) 142(3) . N2D H21D O1C 0.84(3) 2.36(3) 3.071(3) 143(2) 1_655 N2D H21D O2D 0.84(3) 1.97(3) 2.594(3) 130(2) . N2D H22D O3D 0.88(3) 2.09(3) 2.955(3) 167(2) 1_655 C3E H3E O4E 0.95 2.44 3.092(3) 125.6 . C8E H82E O3F 0.98 2.62 3.346(3) 131.3 . N1E H1E O1E 0.79(3) 1.87(3) 2.580(3) 148(3) . N2E H21E O2E 0.85(3) 1.98(3) 2.596(3) 129(2) . N2E H21E O1F 0.85(3) 2.31(3) 3.023(3) 142(3) . N2E H22E O3E 0.86(3) 2.16(3) 2.975(3) 156(2) 1_655 C3F H3F O4F 0.95 2.45 3.101(3) 126.0 . C8F H81F O3E 0.98 2.63 3.354(3) 130.6 1_655 N1F H1F O1F 0.84(2) 1.87(3) 2.585(2) 142(3) . N2F H21F O1E 0.88(2) 2.26(2) 3.004(3) 143(2) 1_655 N2F H21F O2F 0.88(2) 1.99(2) 2.600(3) 125(2) . N2F H22F O3F 0.88(3) 2.16(3) 2.989(3) 155(2) 1_655 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 O4A S1A N1A C2A 62.07(19) . . . . ? O3A S1A N1A C2A -169.43(17) . . . . ? C9A S1A N1A C2A -54.2(2) . . . . ? C6A C1A C2A C3A 1.8(3) . . . . ? C7A C1A C2A C3A -178.12(18) . . . . ? C6A C1A C2A N1A -178.62(18) . . . . ? C7A C1A C2A N1A 1.4(3) . . . . ? S1A N1A C2A C3A -58.4(3) . . . . ? S1A N1A C2A C1A 122.04(18) . . . . ? C1A C2A C3A C4A -3.8(3) . . . . ? N1A C2A C3A C4A 176.65(19) . . . . ? C2A C3A C4A C5A 2.7(3) . . . . ? C3A C4A C5A C6A 0.3(3) . . . . ? C4A C5A C6A N2A 176.1(2) . . . . ? C4A C5A C6A C1A -2.2(3) . . . . ? C2A C1A C6A N2A -177.0(2) . . . . ? C7A C1A C6A N2A 2.9(3) . . . . ? C2A C1A C6A C5A 1.1(3) . . . . ? C7A C1A C6A C5A -178.92(18) . . . . ? C8A O2A C7A O1A -0.1(3) . . . . ? C8A O2A C7A C1A -179.96(16) . . . . ? C2A C1A C7A O1A -2.3(3) . . . . ? C6A C1A C7A O1A 177.8(2) . . . . ? C2A C1A C7A O2A 177.53(17) . . . . ? C6A C1A C7A O2A -2.4(3) . . . . ? O4A S1A C9A C14A 152.57(18) . . . . ? O3A S1A C9A C14A 21.6(2) . . . . ? N1A S1A C9A C14A -90.6(2) . . . . ? O4A S1A C9A C10A -31.5(2) . . . . ? O3A S1A C9A C10A -162.48(18) . . . . ? N1A S1A C9A C10A 85.3(2) . . . . ? C14A C9A C10A C11A 0.1(4) . . . . ? S1A C9A C10A C11A -175.82(18) . . . . ? C9A C10A C11A C12A -0.9(4) . . . . ? C10A C11A C12A C13A 1.1(4) . . . . ? C10A C11A C12A C15A -179.7(2) . . . . ? C11A C12A C13A C14A -0.6(4) . . . . ? C15A C12A C13A C14A -179.8(2) . . . . ? C10A C9A C14A C13A 0.4(3) . . . . ? S1A C9A C14A C13A 176.24(18) . . . . ? C12A C13A C14A C9A -0.1(4) . . . . ? O4B S1B N1B C2B -62.0(2) . . . . ? O3B S1B N1B C2B 169.36(17) . . . . ? C9B S1B N1B C2B 53.8(2) . . . . ? S1B N1B C2B C3B 58.4(3) . . . . ? S1B N1B C2B C1B -121.59(19) . . . . ? C6B C1B C2B C3B -1.6(3) . . . . ? C7B C1B C2B C3B 178.52(19) . . . . ? C6B C1B C2B N1B 178.33(18) . . . . ? C7B C1B C2B N1B -1.5(3) . . . . ? N1B C2B C3B C4B -176.4(2) . . . . ? C1B C2B C3B C4B 3.5(3) . . . . ? C2B C3B C4B C5B -2.7(3) . . . . ? C3B C4B C5B C6B -0.1(3) . . . . ? C4B C5B C6B N2B -176.8(2) . . . . ? C4B C5B C6B C1B 2.0(3) . . . . ? C2B C1B C6B N2B 177.6(2) . . . . ? C7B C1B C6B N2B -2.6(3) . . . . ? C2B C1B C6B C5B -1.1(3) . . . . ? C7B C1B C6B C5B 178.74(18) . . . . ? C8B O2B C7B O1B -0.2(3) . . . . ? C8B O2B C7B C1B 179.51(16) . . . . ? C6B C1B C7B O1B -179.7(2) . . . . ? C2B C1B C7B O1B 0.1(3) . . . . ? C6B C1B C7B O2B 0.6(3) . . . . ? C2B C1B C7B O2B -179.59(17) . . . . ? O4B S1B C9B C14B -148.32(18) . . . . ? O3B S1B C9B C14B -17.1(2) . . . . ? N1B S1B C9B C14B 95.2(2) . . . . ? O4B S1B C9B C10B 34.9(2) . . . . ? O3B S1B C9B C10B 166.09(17) . . . . ? N1B S1B C9B C10B -81.58(19) . . . . ? C14B C9B C10B C11B 0.3(3) . . . . ? S1B C9B C10B C11B 177.07(18) . . . . ? C9B C10B C11B C12B 0.6(4) . . . . ? C10B C11B C12B C13B -0.7(4) . . . . ? C10B C11B C12B C15B 179.7(2) . . . . ? C11B C12B C13B C14B -0.1(4) . . . . ? C15B C12B C13B C14B 179.6(2) . . . . ? C12B C13B C14B C9B 0.9(4) . . . . ? C10B C9B C14B C13B -1.0(3) . . . . ? S1B C9B C14B C13B -177.77(18) . . . . ? O3C S1C N1C C2C 171.21(18) . . . . ? O4C S1C N1C C2C -60.1(2) . . . . ? C9C S1C N1C C2C 56.0(2) . . . . ? S1C N1C C2C C3C 55.5(3) . . . . ? S1C N1C C2C C1C -124.90(19) . . . . ? C6C C1C C2C C3C -1.8(3) . . . . ? C7C C1C C2C C3C 177.88(19) . . . . ? C6C C1C C2C N1C 178.62(18) . . . . ? C7C C1C C2C N1C -1.7(3) . . . . ? N1C C2C C3C C4C -176.5(2) . . . . ? C1C C2C C3C C4C 3.9(3) . . . . ? C2C C3C C4C C5C -2.7(3) . . . . ? C3C C4C C5C C6C -0.5(3) . . . . ? C4C C5C C6C N2C -176.4(2) . . . . ? C4C C5C C6C C1C 2.6(3) . . . . ? C2C C1C C6C N2C 177.5(2) . . . . ? C7C C1C C6C N2C -2.1(3) . . . . ? C2C C1C C6C C5C -1.4(3) . . . . ? C7C C1C C6C C5C 178.91(18) . . . . ? C8C O2C C7C O1C 1.2(3) . . . . ? C8C O2C C7C C1C -178.96(17) . . . . ? C6C C1C C7C O1C -179.0(2) . . . . ? C2C C1C C7C O1C 1.3(3) . . . . ? C6C C1C C7C O2C 1.2(3) . . . . ? C2C C1C C7C O2C -178.48(17) . . . . ? O3C S1C C9C C10C 169.96(19) . . . . ? O4C S1C C9C C10C 39.3(2) . . . . ? N1C S1C C9C C10C -77.5(2) . . . . ? O3C S1C C9C C14C -11.6(2) . . . . ? O4C S1C C9C C14C -142.29(19) . . . . ? N1C S1C C9C C14C 100.9(2) . . . . ? C14C C9C C10C C11C 0.8(4) . . . . ? S1C C9C C10C C11C 179.3(2) . . . . ? C9C C10C C11C C12C 1.1(4) . . . . ? C10C C11C C12C C13C -2.5(4) . . . . ? C10C C11C C12C C15C 178.4(2) . . . . ? C11C C12C C13C C14C 2.0(4) . . . . ? C15C C12C C13C C14C -178.9(2) . . . . ? C12C C13C C14C C9C -0.1(4) . . . . ? C10C C9C C14C C13C -1.3(4) . . . . ? S1C C9C C14C C13C -179.70(19) . . . . ? O4D S1D N1D C2D 65.9(2) . . . . ? O3D S1D N1D C2D -165.54(18) . . . . ? C9D S1D N1D C2D -50.3(2) . . . . ? S1D N1D C2D C3D -51.8(3) . . . . ? S1D N1D C2D C1D 129.01(18) . . . . ? C6D C1D C2D C3D 1.4(3) . . . . ? C7D C1D C2D C3D -178.42(18) . . . . ? C6D C1D C2D N1D -179.50(18) . . . . ? C7D C1D C2D N1D 0.7(3) . . . . ? N1D C2D C3D C4D 178.43(19) . . . . ? C1D C2D C3D C4D -2.4(3) . . . . ? C2D C3D C4D C5D 1.3(3) . . . . ? C3D C4D C5D C6D 0.9(3) . . . . ? C4D C5D C6D N2D 177.0(2) . . . . ? C4D C5D C6D C1D -2.0(3) . . . . ? C2D C1D C6D N2D -178.1(2) . . . . ? C7D C1D C6D N2D 1.7(3) . . . . ? C2D C1D C6D C5D 0.8(3) . . . . ? C7D C1D C6D C5D -179.41(18) . . . . ? C8D O2D C7D O1D -0.9(3) . . . . ? C8D O2D C7D C1D 179.69(17) . . . . ? C6D C1D C7D O1D -179.5(2) . . . . ? C2D C1D C7D O1D 0.2(3) . . . . ? C6D C1D C7D O2D -0.1(3) . . . . ? C2D C1D C7D O2D 179.62(17) . . . . ? O4D S1D C9D C10D -9.2(2) . . . . ? O3D S1D C9D C10D -140.17(19) . . . . ? N1D S1D C9D C10D 108.2(2) . . . . ? O4D S1D C9D C14D 174.20(19) . . . . ? O3D S1D C9D C14D 43.3(2) . . . . ? N1D S1D C9D C14D -68.3(2) . . . . ? C14D C9D C10D C11D 0.8(4) . . . . ? S1D C9D C10D C11D -175.70(19) . . . . ? C9D C10D C11D C12D 0.8(4) . . . . ? C10D C11D C12D C13D -1.7(4) . . . . ? C10D C11D C12D C15D 176.8(2) . . . . ? C11D C12D C13D C14D 1.1(4) . . . . ? C15D C12D C13D C14D -177.4(2) . . . . ? C12D C13D C14D C9D 0.4(4) . . . . ? C10D C9D C14D C13D -1.4(4) . . . . ? S1D C9D C14D C13D 175.1(2) . . . . ? O4E S1E N1E C2E 66.8(2) . . . . ? O3E S1E N1E C2E -165.46(18) . . . . ? C9E S1E N1E C2E -50.1(2) . . . . ? S1E N1E C2E C3E -45.7(3) . . . . ? S1E N1E C2E C1E 135.09(18) . . . . ? C6E C1E C2E C3E 1.5(3) . . . . ? C7E C1E C2E C3E -179.90(19) . . . . ? C6E C1E C2E N1E -179.27(18) . . . . ? C7E C1E C2E N1E -0.6(3) . . . . ? N1E C2E C3E C4E 178.1(2) . . . . ? C1E C2E C3E C4E -2.7(3) . . . . ? C2E C3E C4E C5E 1.5(4) . . . . ? C3E C4E C5E C6E 0.7(4) . . . . ? C4E C5E C6E N2E 176.2(2) . . . . ? C4E C5E C6E C1E -1.9(3) . . . . ? C2E C1E C6E N2E -177.11(19) . . . . ? C7E C1E C6E N2E 4.3(3) . . . . ? C2E C1E C6E C5E 0.8(3) . . . . ? C7E C1E C6E C5E -177.80(19) . . . . ? C8E O2E C7E O1E -3.2(3) . . . . ? C8E O2E C7E C1E 176.90(17) . . . . ? C6E C1E C7E O1E 178.9(2) . . . . ? C2E C1E C7E O1E 0.3(3) . . . . ? C6E C1E C7E O2E -1.2(3) . . . . ? C2E C1E C7E O2E -179.76(17) . . . . ? O4E S1E C9E C10E 5.1(2) . . . . ? O3E S1E C9E C10E -124.42(19) . . . . ? N1E S1E C9E C10E 123.73(19) . . . . ? O4E S1E C9E C14E -173.6(2) . . . . ? O3E S1E C9E C14E 56.8(2) . . . . ? N1E S1E C9E C14E -55.0(2) . . . . ? C14E C9E C10E C11E 0.1(4) . . . . ? S1E C9E C10E C11E -178.6(2) . . . . ? C9E C10E C11E C12E 0.3(4) . . . . ? C10E C11E C12E C13E -0.3(4) . . . . ? C10E C11E C12E C15E 178.6(3) . . . . ? C11E C12E C13E C14E -0.3(4) . . . . ? C15E C12E C13E C14E -179.1(3) . . . . ? C10E C9E C14E C13E -0.7(4) . . . . ? S1E C9E C14E C13E 178.1(2) . . . . ? C12E C13E C14E C9E 0.7(5) . . . . ? O4F S1F N1F C2F -67.9(2) . . . . ? O3F S1F N1F C2F 164.22(18) . . . . ? C9F S1F N1F C2F 48.5(2) . . . . ? S1F N1F C2F C3F 45.2(3) . . . . ? S1F N1F C2F C1F -135.49(17) . . . . ? C6F C1F C2F C3F -1.1(3) . . . . ? C7F C1F C2F C3F 179.65(19) . . . . ? C6F C1F C2F N1F 179.60(18) . . . . ? C7F C1F C2F N1F 0.3(3) . . . . ? N1F C2F C3F C4F -177.9(2) . . . . ? C1F C2F C3F C4F 2.8(3) . . . . ? C2F C3F C4F C5F -2.1(3) . . . . ? C3F C4F C5F C6F -0.3(3) . . . . ? C4F C5F C6F N2F -176.8(2) . . . . ? C4F C5F C6F C1F 2.0(3) . . . . ? C2F C1F C6F N2F 177.37(19) . . . . ? C7F C1F C6F N2F -3.4(3) . . . . ? C2F C1F C6F C5F -1.3(3) . . . . ? C7F C1F C6F C5F 177.95(18) . . . . ? C8F O2F C7F O1F 2.3(3) . . . . ? C8F O2F C7F C1F -177.17(17) . . . . ? C6F C1F C7F O1F -179.1(2) . . . . ? C2F C1F C7F O1F 0.1(3) . . . . ? C6F C1F C7F O2F 0.3(3) . . . . ? C2F C1F C7F O2F 179.53(17) . . . . ? O4F S1F C9F C14F 171.1(2) . . . . ? O3F S1F C9F C14F -59.0(2) . . . . ? N1F S1F C9F C14F 53.0(2) . . . . ? O4F S1F C9F C10F -7.4(2) . . . . ? O3F S1F C9F C10F 122.58(19) . . . . ? N1F S1F C9F C10F -125.46(19) . . . . ? C14F C9F C10F C11F 0.4(4) . . . . ? S1F C9F C10F C11F 178.86(19) . . . . ? C9F C10F C11F C12F -1.0(4) . . . . ? C10F C11F C12F C13F 0.7(4) . . . . ? C10F C11F C12F C15F -176.8(2) . . . . ? C11F C12F C13F C14F 0.0(4) . . . . ? C15F C12F C13F C14F 177.6(3) . . . . ? C12F C13F C14F C9F -0.5(4) . . . . ? C10F C9F C14F C13F 0.3(4) . . . . ? S1F C9F C14F C13F -178.1(2) . . . . ?