#------------------------------------------------------------------------------ #$Date: 2016-01-08 04:03:54 +0200 (Fri, 08 Jan 2016) $ #$Revision: 173665 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/19/1541914.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_1541914 loop_ _publ_author_name 'Gerstner, Nels C.' 'Adams, Christopher S.' 'Grigg, R. David' 'Tretbar, Maik' 'Rigoli, Jared W.' 'Schomaker, Jennifer M.' _publ_section_title ; Diastereoselective Synthesis of the Aminocyclitol Core of Jogyamycin via an Allene Aziridination Strategy ; _journal_name_full 'Organic Letters' _journal_paper_doi 10.1021/acs.orglett.5b03453 _journal_year 2016 _chemical_absolute_configuration ad _chemical_compound_source 'Schomaker Lab No. CSA8084' _chemical_formula_moiety 'C11 H21 N O5 S' _chemical_formula_sum 'C11 H21 N O5 S' _chemical_formula_weight 279.35 _chemical_name_systematic ; '4-ethyl-5-hydroxy-4-(-2-hydroxy-3-methylbut-3 -en-2-yl)-1,2,3-oxathiazepane 2,2-dioxide' ; _chemical_properties_physical air-stable _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens mixed _audit_creation_method ; Olex2 1.2 (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.4335(15) _cell_length_b 12.118(2) _cell_length_c 14.438(3) _cell_measurement_reflns_used 9891 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.1029 _cell_measurement_theta_min 4.7660 _cell_volume 1300.6(4) _computing_cell_refinement 'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)' _computing_data_collection 'APEX2 Ver. 2013.2-0 (Bruker-AXS, 2013)' _computing_data_reduction 'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)' _computing_molecular_graphics 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_publication_material 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/6 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_radiation_collimation '0.5 mm double-pinhole' _diffrn_radiation_monochromator 'equatorially mounted graphite' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_unetI/netI 0.0192 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 1.000 _diffrn_reflns_number 2461 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.000 _diffrn_reflns_theta_max 70.086 _diffrn_reflns_theta_min 4.764 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Siemens, K FFCU 2K 90' _exptl_absorpt_coefficient_mu 2.358 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.427 _exptl_crystal_description needle _exptl_crystal_F_000 600 _exptl_crystal_recrystallization_method 'dichlormethan, n-hexane' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_transmission_factor_max 0.753299 _exptl_transmission_factor_min 0.648046 _refine_diff_density_max 0.222 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.044 _refine_ls_abs_structure_details ; Flack x determined using 985 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.154(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 176 _refine_ls_number_reflns 2461 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0277 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.5028P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.0733 _reflns_Friedel_coverage 0.707 _reflns_friedel_fraction_full 0.996 _reflns_friedel_fraction_max 0.989 _reflns_number_gt 2412 _reflns_number_total 2461 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ol5b03453_si_004.cif _cod_data_source_block schomaker48 _cod_original_cell_volume 1300.6(5) _cod_database_code 1541914 _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 2014/6 _shelx_res_file ; TITL Schomaker48 in P212121 #19 CELL 1.54184 7.4335 12.1183 14.4379 90 90 90 ZERR 4 0.00149 0.00242 0.00289 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 44 84 4 20 4 L.S. 12 PLAN 20 TEMP -173 REM reset to P212121 #19 BOND MORE -1 MORE -1 MORE -1 MORE -1 HTAB fmap 2 acta 134 CONF WGHT 0.044200 0.502800 FVAR 0.74822 S1 5 0.864150 0.374512 0.198721 11.00000 0.01422 0.01839 = 0.01753 -0.00074 0.00145 -0.00056 O1 4 1.072936 0.379363 -0.070775 11.00000 0.01845 0.01606 = 0.01948 -0.00362 -0.00186 0.00160 AFIX 147 H1 2 1.138348 0.324411 -0.081879 11.00000 -1.50000 AFIX 0 O2 4 1.250459 0.238668 0.051075 11.00000 0.02168 0.01547 = 0.02221 -0.00237 -0.00147 0.00409 AFIX 147 H2 2 1.312562 0.183021 0.064530 11.00000 -1.50000 AFIX 0 O3 4 0.811220 0.480610 0.231007 11.00000 0.01967 0.02218 = 0.02487 -0.00266 0.00361 0.00249 O4 4 0.727553 0.293330 0.181545 11.00000 0.01866 0.02609 = 0.02169 -0.00116 0.00201 -0.00420 O5 4 0.996709 0.332083 0.275774 11.00000 0.01842 0.02112 = 0.01774 -0.00035 0.00110 0.00097 N6 3 0.977605 0.381280 0.103664 11.00000 0.01582 0.01686 = 0.01720 -0.00253 -0.00030 -0.00031 AFIX 3 H6 2 0.977335 0.314370 0.069964 11.00000 -1.20000 AFIX 0 C7 1 1.172564 0.458470 -0.015922 11.00000 0.01756 0.01689 = 0.01746 -0.00084 -0.00078 -0.00107 C8 1 1.194345 0.521889 0.157288 11.00000 0.01660 0.01722 = 0.01831 -0.00290 0.00059 -0.00049 AFIX 23 H8A 2 1.109204 0.581204 0.139922 11.00000 -1.20000 H8B 2 1.162115 0.497548 0.220605 11.00000 -1.20000 AFIX 0 C9 1 1.365926 0.459603 -0.052578 11.00000 0.01855 0.02184 = 0.01988 0.00060 0.00144 -0.00121 AFIX 137 H9A 2 1.415121 0.384602 -0.050905 11.00000 -1.50000 H9B 2 1.439743 0.508116 -0.013785 11.00000 -1.50000 H9C 2 1.366624 0.486817 -0.116495 11.00000 -1.50000 AFIX 0 C10 1 1.295158 0.285973 0.212601 11.00000 0.01823 0.02021 = 0.02172 0.00149 -0.00274 0.00210 AFIX 23 H10A 2 1.386662 0.226895 0.217438 11.00000 -1.20000 H10B 2 1.334272 0.346987 0.253512 11.00000 -1.20000 AFIX 0 C11 1 1.076380 0.568868 -0.032886 11.00000 0.02319 0.01962 = 0.01506 -0.00046 -0.00070 0.00277 C12 1 1.295768 0.328564 0.112949 11.00000 0.01596 0.01700 = 0.01914 -0.00123 -0.00052 0.00039 AFIX 13 H12 2 1.420263 0.354100 0.097804 11.00000 -1.20000 AFIX 0 C13 1 1.383157 0.572031 0.161091 11.00000 0.02101 0.02575 = 0.02723 -0.00723 0.00023 -0.00611 AFIX 137 H13A 2 1.411817 0.605765 0.101193 11.00000 -1.50000 H13B 2 1.470991 0.513992 0.174844 11.00000 -1.50000 H13C 2 1.387568 0.628443 0.209673 11.00000 -1.50000 AFIX 0 C14 1 1.166289 0.661376 -0.047458 11.00000 0.03104 0.01979 = 0.02766 0.00364 -0.00122 0.00242 C15 1 1.119537 0.241227 0.249935 11.00000 0.02146 0.01806 = 0.02007 0.00048 0.00038 0.00363 AFIX 23 H15A 2 1.061593 0.194418 0.202309 11.00000 -1.20000 H15B 2 1.143674 0.194741 0.304934 11.00000 -1.20000 AFIX 0 C16 1 1.163395 0.423583 0.090860 11.00000 0.01333 0.01647 = 0.01706 -0.00017 0.00099 -0.00075 C17 1 0.873319 0.568498 -0.035821 11.00000 0.02470 0.02299 = 0.03317 0.00228 -0.00340 0.00578 AFIX 137 H17A 2 0.832167 0.515724 -0.082686 11.00000 -1.50000 H17B 2 0.829859 0.642486 -0.051632 11.00000 -1.50000 H17C 2 0.826147 0.547042 0.024950 11.00000 -1.50000 AFIX 0 H14A 2 1.293415 0.664594 -0.046682 11.00000 0.02010 H14B 2 1.102991 0.732044 -0.056968 11.00000 0.03026 HKLF 4 REM Schomaker48 in P212121 #19 REM R1 = 0.0277 for 2412 Fo > 4sig(Fo) and 0.0283 for all 2461 data REM 176 parameters refined using 0 restraints END WGHT 0.0443 0.5023 REM Instructions for potential hydrogen bonds HTAB O1 O2 EQIV $1 x+1/2, -y+1/2, -z HTAB O1 O4_$1 HTAB O2 O1_$1 HTAB N6 O2 EQIV $2 x-1/2, -y+1/2, -z HTAB N6 O2_$2 HTAB C8 O5 HTAB C9 O2 REM Highest difference peak 0.222, deepest hole -0.313, 1-sigma level 0.044 Q1 1 1.1858 0.4783 0.1187 11.00000 0.05 0.22 Q2 1 0.9284 0.3766 0.1468 11.00000 0.05 0.21 Q3 1 1.1753 0.4434 0.0400 11.00000 0.05 0.21 Q4 1 1.2293 0.3802 0.1019 11.00000 0.05 0.19 Q5 1 1.2851 0.3131 0.1695 11.00000 0.05 0.19 Q6 1 0.9112 0.3420 0.0630 11.00000 0.05 0.18 Q7 1 1.1284 0.5139 -0.0177 11.00000 0.05 0.17 Q8 1 1.1264 0.6239 -0.0034 11.00000 0.05 0.17 Q9 1 1.2806 0.4639 -0.0261 11.00000 0.05 0.16 Q10 1 0.9529 0.3608 0.2426 11.00000 0.05 0.15 Q11 1 1.1245 0.6072 -0.0810 11.00000 0.05 0.14 Q12 1 1.0723 0.3974 0.1017 11.00000 0.05 0.14 Q13 1 0.8409 0.5012 0.2849 11.00000 0.05 0.14 Q14 1 1.2855 0.5434 0.1565 11.00000 0.05 0.13 Q15 1 0.8808 0.4263 0.0800 11.00000 0.05 0.13 Q16 1 1.1337 0.2193 0.3110 11.00000 0.05 0.13 Q17 1 0.8404 0.5281 0.1963 11.00000 0.05 0.13 Q18 1 1.4972 0.3257 0.0032 11.00000 0.05 0.12 Q19 1 1.2206 0.2728 0.2364 11.00000 0.05 0.12 Q20 1 1.0689 0.3001 0.2637 11.00000 0.05 0.12 ; _shelx_res_checksum 30490 _shelx_hkl_file ; 1 0 0 2.29582 0.49427 2 0 0 3035.23 38.4603 3 0 0 0.96382 0.73214 4 0 0 927.947 12.5001 5 0 0 1.20756 0.96583 6 0 0 351.977 7.26312 7 0 0 0.15709 1.20405 8 0 0 197.213 8.08567 9 0 0 0.66600 1.05381 0 1 0 0.74160 0.34750 1 1 0 1225.98 14.2289 2 1 0 281.403 3.22575 3 1 0 384.480 4.01606 4 1 0 222.686 2.87602 5 1 0 23.1957 1.26907 6 1 0 1.66456 0.73777 7 1 0 25.6902 1.66383 8 1 0 93.1223 4.05151 9 1 0 254.314 5.92721 0 2 0 63.8172 2.41325 1 2 0 3259.82 38.9233 2 2 0 251.074 3.10501 3 2 0 242.711 3.09483 4 2 0 1703.35 15.2328 5 2 0 30.0725 1.44793 6 2 0 317.027 5.24183 7 2 0 713.381 10.8017 8 2 0 164.850 5.14276 0 3 0 0.57834 0.67252 1 3 0 225.840 3.17195 2 3 0 81.2274 1.67106 3 3 0 171.906 2.49663 4 3 0 3.75787 0.65519 5 3 0 70.5974 2.08354 6 3 0 58.3882 2.17234 7 3 0 66.2354 2.46026 8 3 0 9.80499 1.51349 0 4 0 214.654 4.45540 1 4 0 8.28216 0.70681 2 4 0 4152.35 41.7659 3 4 0 1625.30 15.2138 4 4 0 686.727 7.54856 5 4 0 308.146 5.28153 6 4 0 95.7787 2.58998 7 4 0 115.820 3.17521 8 4 0 114.044 3.34184 0 5 0 0.73971 0.69394 1 5 0 25.0840 1.09159 2 5 0 1121.84 12.6118 3 5 0 6.16814 0.74949 4 5 0 214.678 3.70679 5 5 0 434.921 6.11506 6 5 0 340.431 5.38240 7 5 0 33.8655 1.68787 8 5 0 174.106 4.61879 0 6 0 0.72203 0.96874 1 6 0 2310.47 24.1951 2 6 0 3.97950 0.70772 3 6 0 292.647 4.28313 4 6 0 300.323 5.25948 5 6 0 87.1469 2.64842 6 6 0 393.112 5.99074 7 6 0 32.2219 1.67959 8 6 0 107.582 3.16417 0 7 0 1.02465 0.86743 1 7 0 23.9733 1.22707 2 7 0 81.8822 2.12201 3 7 0 274.472 4.24551 4 7 0 12.2925 1.08639 5 7 0 335.125 6.01299 6 7 0 100.978 2.88705 7 7 0 31.4578 1.86974 0 8 0 368.317 7.79267 1 8 0 13.7870 1.05795 2 8 0 3.62668 0.84013 3 8 0 39.9597 1.95524 4 8 0 70.7656 2.28617 5 8 0 56.3688 2.29644 6 8 0 2.68964 0.92541 7 8 0 18.7857 1.41313 0 9 0 1.08864 1.32232 1 9 0 1086.54 15.4510 2 9 0 571.795 7.23534 3 9 0 0.83732 0.68092 4 9 0 270.669 4.49191 5 9 0 160.783 3.82275 6 9 0 85.1349 2.74270 7 9 0 1.43000 0.63608 0 10 0 130.126 3.84823 1 10 0 322.776 4.90972 2 10 0 0.35358 0.65214 3 10 0 130.164 2.90884 4 10 0 80.3457 2.24683 5 10 0 74.5916 2.40188 6 10 0 9.67432 1.02449 0 11 0 0.39275 0.93683 1 11 0 147.987 3.09464 2 11 0 366.972 5.45633 3 11 0 2.07465 0.75368 4 11 0 153.051 3.03635 5 11 0 29.1896 2.03660 6 11 0 182.953 4.74992 0 12 0 151.302 4.21029 1 12 0 66.1577 1.93293 2 12 0 1.35592 0.67896 3 12 0 2.95568 0.90776 4 12 0 96.1014 2.88554 5 12 0 5.57174 0.97781 0 13 0 0.69843 0.89136 1 13 0 17.8415 1.18400 2 13 0 4.03349 0.91493 3 13 0 22.7676 1.68784 4 13 0 75.7901 2.35355 0 14 0 3.92274 1.50844 1 14 0 165.371 4.60925 2 14 0 3.09503 1.11283 0 0 1 0.49470 0.25681 1 0 1 2911.40 32.3232 2 0 1 26.4405 0.83966 3 0 1 117.350 1.78609 4 0 1 2.15418 0.58582 5 0 1 29.8095 1.41252 6 0 1 194.535 3.65242 7 0 1 1181.37 17.3887 8 0 1 6.95188 1.28745 9 0 1 0.86278 0.78218 0 1 1 3733.31 55.5791 -1 -1 -1 2568.13 37.4481 1 1 1 2713.09 31.5568 -2 -1 -1 2382.07 21.7319 2 1 1 2466.83 21.8166 -3 -1 -1 774.851 7.22068 3 1 1 759.179 7.05742 -4 -1 -1 358.611 4.19998 4 1 1 382.945 4.34094 -5 -1 -1 30.8634 1.39765 5 1 1 21.7173 1.27265 -6 -1 -1 104.741 2.47819 6 1 1 86.7958 2.61157 -7 -1 -1 19.0008 1.56551 7 1 1 17.2982 1.52530 -8 -1 -1 21.7800 1.81474 8 1 1 21.1679 1.74302 -9 -1 -1 237.654 5.30210 9 1 1 222.056 5.97194 0 2 1 6550.87 94.7253 -1 -2 -1 42.9699 1.29135 1 2 1 46.0289 1.02442 -2 -2 -1 101.736 1.75594 2 2 1 104.454 1.62325 -3 -2 -1 1765.95 16.3323 3 2 1 1791.84 16.1785 -4 -2 -1 49.8082 1.42488 4 2 1 73.0951 1.60710 -5 -2 -1 712.580 8.68168 5 2 1 733.263 9.56192 -6 -2 -1 575.921 7.24268 6 2 1 581.607 8.27464 -7 -2 -1 227.150 5.43535 7 2 1 221.891 4.71572 -8 -2 -1 175.501 4.84771 8 2 1 175.186 5.04599 0 3 1 25.1900 1.00582 -1 -3 -1 3338.31 43.8746 1 3 1 3413.06 34.2597 -2 -3 -1 2211.38 23.8962 2 3 1 2246.34 20.2974 -3 -3 -1 993.021 10.0376 3 3 1 959.725 9.88998 -4 -3 -1 178.472 2.97433 4 3 1 188.763 2.80690 -5 -3 -1 547.051 6.95794 5 3 1 497.106 6.91656 -6 -3 -1 428.171 6.17493 6 3 1 393.263 5.92584 -7 -3 -1 141.794 4.45242 7 3 1 146.857 3.66078 -8 -3 -1 69.4001 3.58067 8 3 1 61.9076 2.65316 0 4 1 1951.63 21.8477 -1 -4 -1 988.464 13.4864 1 4 1 1071.16 11.6440 -2 -4 -1 48.9246 1.47290 2 4 1 39.2487 1.37830 -3 -4 -1 128.654 2.24581 3 4 1 141.982 2.48792 -4 -4 -1 325.141 4.44989 4 4 1 324.724 4.49417 -5 -4 -1 217.176 4.27958 5 4 1 237.617 4.75109 -6 -4 -1 3.44732 0.90895 6 4 1 2.83467 0.88106 -7 -4 -1 351.526 7.13228 7 4 1 356.202 5.77098 -8 -4 -1 33.8889 2.03741 8 4 1 32.2023 1.88551 0 5 1 5.94114 0.78160 -1 -5 -1 927.415 10.3895 1 5 1 994.842 11.3132 -2 -5 -1 1383.54 16.4310 2 5 1 1317.30 14.0605 -3 -5 -1 363.186 4.81050 3 5 1 377.202 4.54436 -4 -5 -1 157.590 3.11790 4 5 1 142.963 3.07017 -5 -5 -1 33.5059 1.48054 5 5 1 39.3519 1.57859 -6 -5 -1 226.500 4.11403 6 5 1 218.004 4.19855 -7 -5 -1 42.0032 2.04526 7 5 1 44.1347 1.80157 -8 -5 -1 10.8764 1.31450 8 5 1 12.8367 1.40152 0 6 1 168.467 3.09832 -1 -6 -1 233.313 3.81082 1 6 1 249.007 3.76155 -2 -6 -1 254.801 4.09575 2 6 1 256.980 3.66124 -3 -6 -1 72.1852 1.96317 3 6 1 75.8644 2.08000 -4 -6 -1 751.705 10.0321 4 6 1 744.265 10.4948 -5 -6 -1 598.319 8.38655 5 6 1 608.574 8.08333 -6 -6 -1 154.292 3.40645 6 6 1 156.019 3.25900 -7 -6 -1 43.1431 2.25195 7 6 1 40.6991 1.87402 -8 -6 -1 269.207 6.21510 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37.6281 1.69982 0 4 11 3.25387 1.03055 -1 -4 -11 730.199 9.92913 1 4 11 731.888 11.5789 -2 -4 -11 262.810 4.73769 2 4 11 265.054 6.51828 -3 -4 -11 344.637 6.32747 3 4 11 369.641 6.87650 -4 -4 -11 139.016 3.46417 4 4 11 135.447 4.27190 -5 -4 -11 35.6057 2.07875 5 4 11 30.8617 1.81260 -6 -4 -11 27.7712 2.30944 6 4 11 23.0068 1.39659 0 5 11 387.815 6.56170 -1 -5 -11 43.4275 1.94955 1 5 11 53.1972 2.41087 -2 -5 -11 7.72867 1.09441 2 5 11 12.0097 1.42762 -3 -5 -11 156.408 3.83641 3 5 11 160.066 4.32254 -4 -5 -11 32.8828 1.69972 4 5 11 34.0323 1.97629 -5 -5 -11 109.720 3.72702 5 5 11 88.4245 3.49241 -6 -5 -11 150.049 6.07935 6 5 11 129.447 3.72915 0 6 11 231.933 4.81904 -1 -6 -11 9.15350 1.20827 1 6 11 13.7715 1.50108 -2 -6 -11 58.8234 2.45075 2 6 11 72.8005 3.63919 -3 -6 -11 18.2504 1.53448 3 6 11 27.9184 2.63126 -4 -6 -11 130.890 3.43300 4 6 11 142.305 5.02164 -5 -6 -11 59.1846 2.69931 5 6 11 68.4469 2.82208 6 6 11 42.7825 1.81238 0 7 11 0.40944 1.05430 -1 -7 -11 272.548 5.18845 1 7 11 283.580 7.05204 -2 -7 -11 95.9326 3.39802 2 7 11 127.274 4.83315 -3 -7 -11 47.1343 2.37407 3 7 11 45.0583 2.97527 -4 -7 -11 153.667 4.64793 4 7 11 166.946 5.78554 -5 -7 -11 93.4194 3.79466 5 7 11 87.5428 3.72999 0 8 11 36.7235 2.40585 -1 -8 -11 327.017 7.29249 1 8 11 306.489 8.17985 -2 -8 -11 63.7679 2.79771 2 8 11 67.8043 4.19875 -3 -8 -11 104.685 3.44649 3 8 11 90.6809 3.81267 -4 -8 -11 29.5548 1.83889 4 8 11 29.1166 2.23638 -5 -8 -11 6.93853 1.11748 5 8 11 7.82620 1.68590 0 9 11 99.8214 4.03531 -1 -9 -11 119.365 4.23557 1 9 11 122.631 5.37061 -2 -9 -11 65.6855 2.97908 2 9 11 55.2865 5.46490 -3 -9 -11 56.2803 2.60359 3 9 11 56.2823 4.42746 -4 -9 -11 27.5089 2.59878 4 9 11 21.4795 2.12883 0 10 11 226.421 5.98892 -1 -10 -11 53.7973 2.70910 1 10 11 47.2766 3.60942 -2 -10 -11 2.33085 1.13027 2 10 11 4.62128 2.30439 -3 -10 -11 33.6799 2.56807 3 10 11 35.7043 3.55276 0 11 11 15.8741 2.05927 -1 -11 -11 9.09571 1.39536 1 11 11 5.55671 2.06925 -2 -11 -11 82.6877 3.45406 2 11 11 58.7943 4.32944 0 0 12 337.137 7.43969 1 0 12 156.169 3.25587 2 0 12 22.4978 1.54203 3 0 12 5.24180 1.13840 4 0 12 19.5965 1.66791 5 0 12 1.72402 0.95294 6 0 12 4.57789 1.01411 0 1 12 122.735 3.16480 -1 -1 -12 368.850 5.49512 1 1 12 355.372 6.49512 -2 -1 -12 673.867 8.86304 2 1 12 697.799 10.0782 -3 -1 -12 93.7489 3.15806 3 1 12 83.4728 3.11748 -4 -1 -12 61.3885 2.63210 4 1 12 52.5931 2.49829 -5 -1 -12 120.218 3.74887 5 1 12 123.761 3.54821 -6 -1 -12 25.4486 1.75207 6 1 12 21.3530 1.41113 0 2 12 82.2507 2.64457 -1 -2 -12 80.9111 2.63983 1 2 12 97.8658 3.13904 -2 -2 -12 236.963 4.58395 2 2 12 213.737 4.46561 -3 -2 -12 51.6834 2.47875 3 2 12 67.5906 2.57558 -4 -2 -12 126.712 4.46324 4 2 12 116.475 3.23250 -5 -2 -12 10.4474 1.33190 5 2 12 9.25416 1.23115 -6 -2 -12 126.010 3.63037 6 2 12 118.385 3.04644 0 3 12 1601.34 20.3538 -1 -3 -12 157.023 3.48880 1 3 12 183.433 5.00437 -2 -3 -12 162.739 3.98233 2 3 12 171.951 5.04121 -3 -3 -12 135.119 3.45672 3 3 12 153.025 3.78364 -4 -3 -12 19.9300 1.70317 4 3 12 18.5558 1.41936 -5 -3 -12 23.4905 1.87414 5 3 12 22.8252 1.46364 -6 -3 -12 125.172 4.77737 6 3 12 144.761 3.04156 0 4 12 166.887 4.35648 -1 -4 -12 119.796 2.94951 1 4 12 128.633 4.03139 -2 -4 -12 1.03318 0.87721 2 4 12 1.36047 1.23236 -3 -4 -12 98.2208 3.06606 3 4 12 99.1990 3.49261 -4 -4 -12 206.495 4.54585 4 4 12 204.744 4.77999 -5 -4 -12 219.950 6.14625 5 4 12 243.645 4.97987 -6 -4 -12 94.9194 3.17556 6 4 12 101.847 3.01649 0 5 12 96.8263 3.31715 -1 -5 -12 442.035 7.39455 1 5 12 461.199 8.80398 -2 -5 -12 7.15970 1.07563 2 5 12 12.1845 1.40487 -3 -5 -12 37.6277 1.93279 3 5 12 33.0756 2.12436 -4 -5 -12 101.438 2.93155 4 5 12 97.3141 3.73793 -5 -5 -12 109.170 3.79570 5 5 12 104.353 3.42786 0 6 12 27.3696 1.70365 -1 -6 -12 174.939 3.96402 1 6 12 166.332 5.29498 -2 -6 -12 73.3474 2.48007 2 6 12 78.2844 3.60990 -3 -6 -12 235.710 5.02676 3 6 12 242.695 7.50955 -4 -6 -12 82.2877 2.99127 4 6 12 97.6015 4.34268 -5 -6 -12 29.4463 2.23131 5 6 12 37.0156 2.15155 0 7 12 91.9548 3.53698 -1 -7 -12 155.596 3.60712 1 7 12 166.782 5.02738 -2 -7 -12 191.048 4.61782 2 7 12 201.419 6.01906 -3 -7 -12 226.660 6.01685 3 7 12 234.419 6.45414 -4 -7 -12 70.4797 3.17756 4 7 12 75.4833 3.60413 -5 -7 -12 1.69432 0.93461 5 7 12 2.55255 1.18803 0 8 12 15.6789 1.65423 -1 -8 -12 41.2546 2.71574 1 8 12 49.1518 2.64368 -2 -8 -12 66.1523 3.06623 2 8 12 74.8371 3.85587 -3 -8 -12 2.39588 0.87269 3 8 12 5.12581 1.22464 -4 -8 -12 23.3313 1.66817 4 8 12 37.6779 2.76297 0 9 12 80.1635 3.51895 -1 -9 -12 36.7061 2.41319 1 9 12 45.8405 3.21311 -2 -9 -12 35.1793 2.06195 2 9 12 41.9662 4.27418 -3 -9 -12 18.8195 1.82573 3 9 12 14.0879 2.52192 0 10 12 32.7128 2.38436 -1 -10 -12 105.061 3.94078 1 10 12 119.052 6.52941 -2 -10 -12 17.6937 1.63481 2 10 12 17.4861 2.63942 0 0 13 1.29425 1.25092 1 0 13 13.9877 1.34763 2 0 13 328.961 6.05146 3 0 13 37.5354 1.99747 4 0 13 9.78969 1.35278 5 0 13 26.2910 1.58079 6 0 13 68.1154 2.38816 0 1 13 306.856 5.46187 -1 -1 -13 85.8562 2.63229 1 1 13 98.7985 3.19490 -2 -1 -13 21.9054 1.42165 2 1 13 24.9097 1.68321 -3 -1 -13 269.813 5.75240 3 1 13 293.421 5.58480 -4 -1 -13 21.3283 1.84077 4 1 13 26.2869 1.76804 -5 -1 -13 262.567 5.28664 5 1 13 249.925 4.90535 -6 -1 -13 20.2268 1.37737 6 1 13 26.5444 1.41327 0 2 13 1.27787 0.96364 -1 -2 -13 164.431 3.94196 1 2 13 156.557 4.42717 -2 -2 -13 8.70859 1.27870 2 2 13 10.6373 1.48663 -3 -2 -13 225.953 5.43969 3 2 13 239.070 5.46484 -4 -2 -13 73.7735 2.83588 4 2 13 65.5687 2.46513 -5 -2 -13 49.2185 2.20519 5 2 13 36.2456 1.79603 0 3 13 1.19345 1.04069 -1 -3 -13 317.798 5.90233 1 3 13 342.124 7.17872 -2 -3 -13 178.453 3.99254 2 3 13 187.813 4.94198 -3 -3 -13 100.939 3.23406 3 3 13 106.969 3.26607 -4 -3 -13 114.302 3.60008 4 3 13 104.772 3.07360 -5 -3 -13 37.9995 2.11028 5 3 13 40.7751 1.74795 0 4 13 33.2952 2.12440 -1 -4 -13 48.6976 2.23653 1 4 13 55.9206 2.69497 -2 -4 -13 317.054 6.15801 2 4 13 309.836 7.14425 -3 -4 -13 59.9998 2.42280 3 4 13 61.8237 2.64838 -4 -4 -13 16.6204 1.40504 4 4 13 19.1177 1.35669 -5 -4 -13 47.5687 2.49613 5 4 13 50.4697 2.49455 0 5 13 176.168 4.61529 -1 -5 -13 143.867 3.76810 1 5 13 142.427 4.27916 -2 -5 -13 52.1225 2.29473 2 5 13 45.4657 2.25610 -3 -5 -13 308.970 5.97782 3 5 13 293.542 7.07143 -4 -5 -13 26.1980 1.42891 4 5 13 26.6548 1.90987 -5 -5 -13 10.2842 1.25536 5 5 13 7.44439 1.14238 0 6 13 10.3107 1.24987 -1 -6 -13 229.947 4.76310 1 6 13 233.615 6.36115 -2 -6 -13 38.6615 1.79669 2 6 13 37.8942 2.46259 -3 -6 -13 151.590 3.71114 3 6 13 156.849 4.70017 -4 -6 -13 48.0130 2.26939 4 6 13 56.4686 2.70184 0 7 13 22.6417 1.93441 -1 -7 -13 38.7771 2.10054 1 7 13 45.6959 2.59796 -2 -7 -13 64.6068 2.11478 2 7 13 64.6115 3.06723 -3 -7 -13 34.4704 1.78554 3 7 13 30.4569 2.04625 -4 -7 -13 92.6924 3.75779 4 7 13 108.349 3.67917 0 8 13 66.1958 3.34739 -1 -8 -13 140.702 4.43062 1 8 13 126.808 4.59654 -2 -8 -13 160.023 5.51905 2 8 13 193.235 6.38650 -3 -8 -13 64.8377 3.52250 3 8 13 57.3303 3.09967 0 9 13 87.0992 4.36440 -1 -9 -13 15.0785 1.68844 1 9 13 11.2873 2.02280 -2 -9 -13 51.0180 3.12649 2 9 13 64.3239 4.34574 0 0 14 68.6108 3.53420 1 0 14 154.167 3.83535 2 0 14 18.0534 1.48498 3 0 14 255.736 5.53013 4 0 14 0.69241 0.90393 5 0 14 420.581 8.28020 0 1 14 4.14859 1.09190 -1 -1 -14 86.7850 2.70779 1 1 14 82.2874 3.25221 -2 -1 -14 30.9926 1.75788 2 1 14 36.3767 1.94679 -3 -1 -14 31.4683 1.90193 3 1 14 33.1102 1.96339 -4 -1 -14 53.4261 2.44580 4 1 14 44.4150 1.94181 -5 -1 -14 13.6291 1.21206 5 1 14 13.4851 1.13311 0 2 14 7.48431 1.36153 -1 -2 -14 142.680 3.72455 1 2 14 144.953 4.32535 -2 -2 -14 260.927 5.43973 2 2 14 286.294 5.69561 -3 -2 -14 41.7762 2.04085 3 2 14 39.9228 2.03807 -4 -2 -14 2.73478 0.94451 4 2 14 2.90014 0.86088 -5 -2 -14 25.0470 1.50160 5 2 14 28.1244 1.39077 0 3 14 422.329 8.74294 -1 -3 -14 15.6201 1.54754 1 3 14 16.3646 1.74632 -2 -3 -14 51.1780 2.26910 2 3 14 54.6427 2.65662 -3 -3 -14 97.9082 3.06987 3 3 14 89.8852 3.11624 -4 -3 -14 64.7613 2.61527 4 3 14 79.6655 2.41528 -5 -3 -14 72.7502 2.46440 5 3 14 61.3975 2.55264 0 4 14 20.8309 1.80863 -1 -4 -14 321.206 6.53244 1 4 14 316.899 7.53825 -2 -4 -14 4.27736 1.06730 2 4 14 4.21148 1.14247 -3 -4 -14 14.6299 1.35506 3 4 14 14.1536 1.33576 -4 -4 -14 62.5697 2.35987 4 4 14 63.4066 2.40162 0 5 14 70.9413 2.84867 -1 -5 -14 110.889 3.30080 1 5 14 115.752 3.43287 -2 -5 -14 96.1547 2.78111 2 5 14 94.3588 3.86753 -3 -5 -14 63.4714 2.29848 3 5 14 72.9327 3.16775 -4 -5 -14 76.9462 2.97729 4 5 14 85.4046 3.41057 0 6 14 63.6956 3.12824 -1 -6 -14 0.63630 0.77059 1 6 14 1.10130 1.13997 -2 -6 -14 402.223 7.03698 2 6 14 411.773 8.73456 -3 -6 -14 25.0051 1.53851 3 6 14 29.8014 2.00332 -4 -6 -14 120.084 3.77324 4 6 14 108.782 3.58360 0 7 14 102.611 3.37671 -1 -7 -14 85.0730 2.78821 1 7 14 81.1153 3.43253 -2 -7 -14 7.07378 1.15050 2 7 14 10.5043 1.40115 -3 -7 -14 79.2364 3.37476 3 7 14 67.0246 3.62556 0 8 14 56.0726 3.99779 -1 -8 -14 11.8437 1.78120 1 8 14 17.5429 1.98253 -2 -8 -14 129.061 4.41174 2 8 14 115.534 5.63656 0 0 15 1.90488 1.49220 1 0 15 7.05005 1.25709 2 0 15 108.708 3.08422 3 0 15 3.71881 1.02893 4 0 15 57.1107 2.19579 0 1 15 266.794 5.88985 -1 -1 -15 22.8759 1.71794 1 1 15 17.4957 1.84797 -2 -1 -15 10.8187 1.30306 2 1 15 13.1513 1.49265 -3 -1 -15 3.89950 0.94563 3 1 15 7.07111 1.07874 -4 -1 -15 135.262 3.38729 4 1 15 124.514 3.25011 0 2 15 51.3310 2.86842 -1 -2 -15 64.5691 2.74635 1 2 15 68.4169 3.49831 -2 -2 -15 33.9391 1.71378 2 2 15 30.8959 1.92004 -3 -2 -15 2.32201 0.90912 3 2 15 2.24856 0.86233 -4 -2 -15 9.20290 1.01906 4 2 15 9.44888 1.02490 0 3 15 201.142 5.97585 -1 -3 -15 185.025 4.43570 1 3 15 172.362 5.43121 -2 -3 -15 35.2048 1.87411 2 3 15 32.2245 1.86941 -3 -3 -15 154.611 3.96847 3 3 15 156.317 3.78136 -4 -3 -15 245.866 5.06626 4 3 15 249.760 6.83536 0 4 15 0.75899 0.97410 -1 -4 -15 14.0810 1.43966 1 4 15 14.3224 1.48974 -2 -4 -15 125.337 3.33991 2 4 15 133.296 3.24610 -3 -4 -15 24.3904 1.40519 3 4 15 26.2798 1.68774 -4 -4 -15 76.1904 2.69258 4 4 15 70.9218 2.87395 0 5 15 45.0180 2.05169 -1 -5 -15 17.0271 1.43185 1 5 15 14.5986 2.13481 -2 -5 -15 2.91333 0.84010 2 5 15 2.66188 1.05274 -3 -5 -15 168.143 3.72959 3 5 15 168.864 4.36980 0 6 15 16.4378 1.80703 -1 -6 -15 225.423 6.02225 1 6 15 247.442 6.60238 -2 -6 -15 13.3968 1.45728 2 6 15 15.5566 1.90533 -3 -6 -15 17.8558 2.73810 3 6 15 9.00023 2.06790 0 7 15 37.1470 2.34834 -1 -7 -15 87.9152 3.76216 1 7 15 99.9224 3.57578 -2 -7 -15 48.2201 2.78393 2 7 15 55.3234 3.96092 0 0 16 19.3656 2.33661 1 0 16 95.5942 3.06927 2 0 16 29.2340 1.65819 3 0 16 37.6952 2.06483 0 1 16 4.46927 1.15543 -1 -1 -16 72.7522 2.65860 1 1 16 62.0947 2.58998 -2 -1 -16 1.10733 0.81987 2 1 16 1.10678 0.92091 -3 -1 -16 29.1158 1.62439 3 1 16 25.5998 1.49957 0 2 16 175.304 5.66295 -1 -2 -16 8.48214 1.22237 1 2 16 4.15702 1.33324 -2 -2 -16 320.186 5.87001 2 2 16 301.848 7.01648 -3 -2 -16 30.7684 1.60552 3 2 16 25.3709 1.50731 0 3 16 110.840 4.09278 -1 -3 -16 20.8717 1.57676 1 3 16 28.6272 1.89049 -2 -3 -16 137.745 3.49193 2 3 16 125.131 3.91280 -3 -3 -16 22.6053 1.42212 3 3 16 25.7529 1.67737 0 4 16 3.58093 1.09631 -1 -4 -16 108.520 3.40235 1 4 16 124.680 4.18264 -2 -4 -16 22.0486 1.38978 2 4 16 19.7226 1.79248 0 5 16 39.7347 2.33814 -1 -5 -16 70.9563 3.08806 1 5 16 88.3631 3.91851 -2 -5 -16 77.4649 2.45621 2 5 16 77.1058 3.51470 0 6 16 1.07489 0.91723 0 0 17 2.58763 1.23447 1 0 17 2.84597 0.98244 2 0 17 4.70993 1.23427 0 1 17 0.70221 0.93900 -1 -1 -17 231.019 5.94231 1 1 17 239.244 5.94495 -2 -1 -17 91.8394 3.78272 2 1 17 104.896 3.23455 0 2 17 29.7691 1.86018 -1 -2 -17 30.1687 1.72682 1 2 17 26.4120 1.70930 -2 -2 -17 113.476 3.67809 2 2 17 115.013 3.57326 0 3 17 15.2663 1.37932 -1 -3 -17 9.69895 1.22334 1 3 17 13.0452 1.76939 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 2178 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 S1 S 0.86415(7) 0.37451(5) 0.19872(4) 0.01671(15) Uani 1 1 d . . O1 O 1.0729(2) 0.37936(14) -0.07078(11) 0.0180(4) Uani 1 1 d . . H1 H 1.1383 0.3244 -0.0819 0.027 Uiso 1 1 calc R U O2 O 1.2505(2) 0.23867(13) 0.05107(12) 0.0198(4) Uani 1 1 d . . H2 H 1.3126 0.1830 0.0645 0.030 Uiso 1 1 calc R U O3 O 0.8112(2) 0.48061(15) 0.23101(12) 0.0222(4) Uani 1 1 d . . O4 O 0.7276(2) 0.29333(14) 0.18154(12) 0.0221(4) Uani 1 1 d . . O5 O 0.9967(2) 0.33208(14) 0.27577(11) 0.0191(4) Uani 1 1 d . . N6 N 0.9776(3) 0.38128(17) 0.10366(13) 0.0166(4) Uani 1 1 d . . H6 H 0.9773 0.3144 0.0700 0.020 Uiso 1 1 d R U C7 C 1.1726(3) 0.4585(2) -0.01592(16) 0.0173(5) Uani 1 1 d . . C8 C 1.1943(3) 0.5219(2) 0.15729(17) 0.0174(5) Uani 1 1 d . . H8A H 1.1092 0.5812 0.1399 0.021 Uiso 1 1 calc R U H8B H 1.1621 0.4975 0.2206 0.021 Uiso 1 1 calc R U C9 C 1.3659(3) 0.4596(2) -0.05258(17) 0.0201(5) Uani 1 1 d . . H9A H 1.4151 0.3846 -0.0509 0.030 Uiso 1 1 calc R U H9B H 1.4397 0.5081 -0.0138 0.030 Uiso 1 1 calc R U H9C H 1.3666 0.4868 -0.1165 0.030 Uiso 1 1 calc R U C10 C 1.2952(3) 0.2860(2) 0.21260(17) 0.0201(5) Uani 1 1 d . . H10A H 1.3867 0.2269 0.2174 0.024 Uiso 1 1 calc R U H10B H 1.3343 0.3470 0.2535 0.024 Uiso 1 1 calc R U C11 C 1.0764(3) 0.5689(2) -0.03289(17) 0.0193(5) Uani 1 1 d . . C12 C 1.2958(3) 0.3286(2) 0.11295(17) 0.0174(5) Uani 1 1 d . . H12 H 1.4203 0.3541 0.0978 0.021 Uiso 1 1 calc R U C13 C 1.3832(4) 0.5720(2) 0.16109(19) 0.0247(5) Uani 1 1 d . . H13A H 1.4118 0.6058 0.1012 0.037 Uiso 1 1 calc R U H13B H 1.4710 0.5140 0.1748 0.037 Uiso 1 1 calc R U H13C H 1.3876 0.6284 0.2097 0.037 Uiso 1 1 calc R U C14 C 1.1663(4) 0.6614(2) -0.04746(19) 0.0262(6) Uani 1 1 d . . C15 C 1.1195(3) 0.24123(19) 0.24993(17) 0.0199(5) Uani 1 1 d . . H15A H 1.0616 0.1944 0.2023 0.024 Uiso 1 1 calc R U H15B H 1.1437 0.1947 0.3049 0.024 Uiso 1 1 calc R U C16 C 1.1634(3) 0.42358(19) 0.09086(16) 0.0156(5) Uani 1 1 d . . C17 C 0.8733(4) 0.5685(2) -0.0358(2) 0.0269(6) Uani 1 1 d . . H17A H 0.8322 0.5157 -0.0827 0.040 Uiso 1 1 calc R U H17B H 0.8299 0.6425 -0.0516 0.040 Uiso 1 1 calc R U H17C H 0.8261 0.5470 0.0250 0.040 Uiso 1 1 calc R U H14A H 1.293(4) 0.665(2) -0.047(2) 0.020(7) Uiso 1 1 d . . H14B H 1.103(4) 0.732(3) -0.057(2) 0.030(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 S1 0.0142(3) 0.0184(3) 0.0175(3) -0.0007(2) 0.0015(2) -0.0006(2) O1 0.0185(8) 0.0161(8) 0.0195(8) -0.0036(7) -0.0019(6) 0.0016(7) O2 0.0217(9) 0.0155(8) 0.0222(9) -0.0024(7) -0.0015(7) 0.0041(7) O3 0.0197(9) 0.0222(8) 0.0249(9) -0.0027(7) 0.0036(7) 0.0025(7) O4 0.0187(8) 0.0261(9) 0.0217(9) -0.0012(7) 0.0020(7) -0.0042(7) O5 0.0184(8) 0.0211(8) 0.0177(8) -0.0003(7) 0.0011(7) 0.0010(7) N6 0.0158(9) 0.0169(9) 0.0172(9) -0.0025(8) -0.0003(7) -0.0003(8) C7 0.0176(12) 0.0169(11) 0.0175(11) -0.0008(9) -0.0008(9) -0.0011(9) C8 0.0166(12) 0.0172(11) 0.0183(11) -0.0029(9) 0.0006(9) -0.0005(9) C9 0.0185(12) 0.0218(12) 0.0199(11) 0.0006(10) 0.0014(10) -0.0012(10) C10 0.0182(11) 0.0202(11) 0.0217(12) 0.0015(10) -0.0027(10) 0.0021(9) C11 0.0232(13) 0.0196(12) 0.0151(11) -0.0005(9) -0.0007(9) 0.0028(10) C12 0.0160(11) 0.0170(11) 0.0191(11) -0.0012(9) -0.0005(9) 0.0004(9) C13 0.0210(12) 0.0258(12) 0.0272(13) -0.0072(11) 0.0002(11) -0.0061(11) C14 0.0310(16) 0.0198(12) 0.0277(13) 0.0036(11) -0.0012(12) 0.0024(11) C15 0.0215(12) 0.0181(11) 0.0201(12) 0.0005(9) 0.0004(10) 0.0036(10) C16 0.0133(11) 0.0165(11) 0.0171(11) -0.0002(9) 0.0010(9) -0.0007(9) C17 0.0247(13) 0.0230(13) 0.0332(14) 0.0023(11) -0.0034(12) 0.0058(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 O3 S1 O4 118.70(11) O3 S1 O5 103.71(10) O4 S1 O5 109.96(10) O3 S1 N6 112.17(11) O4 S1 N6 104.94(10) O5 S1 N6 106.91(10) C15 O5 S1 116.87(14) C16 N6 S1 127.58(16) O1 C7 C9 107.28(19) O1 C7 C11 104.56(18) C9 C7 C11 111.9(2) O1 C7 C16 109.30(18) C9 C7 C16 112.04(19) C11 C7 C16 111.33(19) C13 C8 C16 117.7(2) C15 C10 C12 117.3(2) C14 C11 C17 120.2(2) C14 C11 C7 121.9(2) C17 C11 C7 117.8(2) O2 C12 C10 109.02(19) O2 C12 C16 106.53(18) C10 C12 C16 116.3(2) O5 C15 C10 110.85(19) N6 C16 C8 109.09(18) N6 C16 C12 107.99(18) C8 C16 C12 110.53(19) N6 C16 C7 104.53(18) C8 C16 C7 112.81(19) C12 C16 C7 111.59(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 O3 1.4231(19) S1 O4 1.4354(18) S1 O5 1.5726(17) S1 N6 1.613(2) O1 C7 1.447(3) O2 C12 1.449(3) O5 C15 1.478(3) N6 C16 1.485(3) C7 C9 1.532(3) C7 C11 1.537(3) C7 C16 1.600(3) C8 C13 1.530(3) C8 C16 1.547(3) C10 C15 1.513(3) C10 C12 1.529(3) C11 C14 1.322(4) C11 C17 1.510(4) C12 C16 1.548(3) 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 O3 S1 O5 C15 -160.98(16) O4 S1 O5 C15 71.11(18) N6 S1 O5 C15 -42.29(18) O3 S1 N6 C16 70.6(2) O4 S1 N6 C16 -159.23(19) O5 S1 N6 C16 -42.5(2) O1 C7 C11 C14 -136.9(2) C9 C7 C11 C14 -21.1(3) C16 C7 C11 C14 105.2(3) O1 C7 C11 C17 41.0(3) C9 C7 C11 C17 156.8(2) C16 C7 C11 C17 -76.9(3) C15 C10 C12 O2 -61.6(3) C15 C10 C12 C16 58.9(3) S1 O5 C15 C10 90.7(2) C12 C10 C15 O5 -77.8(3) S1 N6 C16 C8 -35.4(3) S1 N6 C16 C12 84.7(2) S1 N6 C16 C7 -156.32(17) C13 C8 C16 N6 175.1(2) C13 C8 C16 C12 56.5(3) C13 C8 C16 C7 -69.2(3) O2 C12 C16 N6 57.7(2) C10 C12 C16 N6 -64.0(3) O2 C12 C16 C8 176.98(18) C10 C12 C16 C8 55.2(3) O2 C12 C16 C7 -56.6(2) C10 C12 C16 C7 -178.36(19) O1 C7 C16 N6 -38.1(2) C9 C7 C16 N6 -156.82(19) C11 C7 C16 N6 76.9(2) O1 C7 C16 C8 -156.45(18) C9 C7 C16 C8 84.8(2) C11 C7 C16 C8 -41.4(3) O1 C7 C16 C12 78.4(2) C9 C7 C16 C12 -40.4(3) C11 C7 C16 C12 -166.6(2)