#------------------------------------------------------------------------------ #$Date: 2016-01-06 08:44:22 +0200 (Wed, 06 Jan 2016) $ #$Revision: 173550 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/19/1541907.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_1541907 loop_ _publ_author_name 'Srivatsan, Seergazhi G.' 'Nuthanakanti, Ashok' _publ_section_title ; Hierarchical Self-Assembly of Switchable Nucleolipid Supramolecular Gels Based on Environment-Sensitive Fluorescent Nucleoside Analogs ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/C5NR07490H _journal_year 2016 _chemical_absolute_configuration unk _chemical_formula_sum 'C55 H82 N2 O8 S' _chemical_formula_weight 931.28 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/6 _cell_angle_alpha 92.65(2) _cell_angle_beta 95.509(19) _cell_angle_gamma 93.348(20) _cell_formula_units_Z 1 _cell_length_a 5.385(8) _cell_length_b 9.274(13) _cell_length_c 25.69(4) _cell_measurement_temperature 296(2) _cell_volume 1273(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.897 _diffrn_measured_fraction_theta_max 0.922 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1855 _diffrn_reflns_av_unetI/netI 0.2469 _diffrn_reflns_laue_measured_fraction_full 0.897 _diffrn_reflns_laue_measured_fraction_max 0.922 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 11701 _diffrn_reflns_point_group_measured_fraction_full 0.586 _diffrn_reflns_point_group_measured_fraction_max 0.601 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.026 _diffrn_reflns_theta_min 4.274 _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'multi-scan absorption correction' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.215 _exptl_crystal_description plates _exptl_crystal_F_000 506 _exptl_crystal_size_max 0.390 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.030 _exptl_transmission_factor_max 0.7458 _exptl_transmission_factor_min 0.3843 _refine_diff_density_max 0.449 _refine_diff_density_min -0.428 _refine_diff_density_rms 0.082 _refine_ls_abs_structure_details ; Flack x determined using 392 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.4(3) _refine_ls_extinction_coef 0.010(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 569 _refine_ls_number_reflns 5427 _refine_ls_number_restraints 168 _refine_ls_restrained_S_all 0.986 _refine_ls_R_factor_all 0.2437 _refine_ls_R_factor_gt 0.1082 _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^)+(0.1487P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2511 _refine_ls_wR_factor_ref 0.3229 _reflns_Friedel_coverage 0.305 _reflns_friedel_fraction_full 0.274 _reflns_friedel_fraction_max 0.281 _reflns_number_gt 2185 _reflns_number_total 5427 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5nr07490h2.cif _cod_data_source_block 10 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_absolute_configuration' value 'UNK' changed to 'unk' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas ; _cod_database_code 1541907 _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 TRIAL001 in P1 CELL 0.71073 5.3852 9.2744 25.6907 92.651 95.509 93.348 ZERR 1.00 0.00780 0.01340 0.03570 0.0213 0.0194 0.0195 LATT -1 SFAC C H N O S UNIT 55 82 2 8 1 L.S. 75 SHEL 0.84 5 ACTA BOND FMAP 2 PLAN 40 ISOR 0.001 O6 N1 N3 C7 O3' C3' C4 C9 C14 C18 C31 C33 C1' C4' C2' O4 C43 TEMP 23.000 WGHT 0.148700 EXTI 0.009925 FVAR 0.67719 0.41672 S1 5 0.810905 0.395212 0.370367 11.00000 0.02408 0.06289 = 0.06874 -0.00537 -0.00106 0.00362 O2 4 1.728828 0.336257 0.551463 11.00000 0.03014 0.02998 = 0.06213 -0.00879 -0.00412 -0.00649 O15 4 0.782892 0.054444 0.606475 11.00000 0.01568 0.02258 = 0.06635 -0.00224 0.00849 -0.00172 O6 4 1.055470 -0.338571 0.540700 11.00000 0.04632 0.04531 = 0.04916 0.00235 0.00171 0.00165 O4 4 1.508541 0.675562 0.440633 11.00000 0.04287 0.04467 = 0.04924 0.00309 0.00540 0.00477 N1 3 1.380699 0.281614 0.494706 11.00000 0.02309 0.02342 = 0.02445 0.00101 0.00249 0.00119 N3 3 1.608134 0.500723 0.494575 11.00000 0.03363 0.03333 = 0.03413 0.00175 0.00323 0.00176 AFIX 43 H3 2 1.728676 0.558928 0.508659 11.00000 -1.20000 AFIX 0 C36 1 1.026367 -0.068709 0.757573 11.00000 0.01867 0.03979 = 0.04718 -0.00356 0.00182 0.00745 AFIX 23 H36A 2 0.899551 -0.036661 0.732035 11.00000 -1.20000 H36B 2 0.960575 -0.157982 0.770776 11.00000 -1.20000 AFIX 0 C21 1 0.350208 0.571844 0.822737 11.00000 0.02495 0.02152 = 0.05323 -0.00265 0.00810 0.00991 AFIX 23 H21A 2 0.281319 0.483021 0.835716 11.00000 -1.20000 H21B 2 0.226770 0.604680 0.796646 11.00000 -1.20000 AFIX 0 C44 1 0.306704 0.532206 1.038249 11.00000 0.03470 0.04259 = 0.04374 -0.00575 0.00208 0.00077 AFIX 23 H44A 2 0.176425 0.559821 1.012567 11.00000 -1.20000 H44B 2 0.245091 0.444312 1.053069 11.00000 -1.20000 AFIX 0 C27 1 -0.198402 1.021111 1.033067 11.00000 0.03606 0.06636 = 0.03166 -0.00483 0.01243 0.00725 AFIX 23 H27A 2 -0.326938 1.047634 1.006789 11.00000 -1.20000 H27B 2 -0.261205 0.934106 1.048278 11.00000 -1.20000 AFIX 0 C32 1 1.394932 -0.324511 0.607456 11.00000 0.04120 0.01842 = 0.03402 -0.00681 0.00079 0.01157 AFIX 23 H32A 2 1.550539 -0.334669 0.591897 11.00000 -1.20000 H32B 2 1.334149 -0.419994 0.616229 11.00000 -1.20000 AFIX 0 C37 1 1.070609 0.043092 0.802144 11.00000 0.01815 0.02797 = 0.04327 -0.00913 0.01127 -0.00411 AFIX 23 H37A 2 1.192544 0.009356 0.828349 11.00000 -1.20000 H37B 2 1.142332 0.131312 0.789258 11.00000 -1.20000 AFIX 0 C2 1 1.587683 0.364562 0.516750 11.00000 0.02619 0.03316 = 0.05151 -0.00465 -0.00423 0.00596 C38 1 0.843136 0.077606 0.827676 11.00000 0.02763 0.01820 = 0.06088 -0.00310 0.01082 -0.00487 AFIX 23 H38A 2 0.777310 -0.009221 0.842534 11.00000 -1.20000 H38B 2 0.717270 0.105645 0.801115 11.00000 -1.20000 AFIX 0 C4' 1 1.160026 -0.078692 0.471978 11.00000 0.02777 0.02775 = 0.02850 0.00120 0.00245 0.00193 AFIX 13 H4' 2 1.244473 -0.168920 0.468497 11.00000 -1.20000 AFIX 0 C20 1 0.581516 0.540142 0.797043 11.00000 0.01779 0.02357 = 0.06049 -0.00678 0.00088 -0.01077 AFIX 23 H20A 2 0.706920 0.510568 0.823402 11.00000 -1.20000 H20B 2 0.647149 0.628334 0.783054 11.00000 -1.20000 AFIX 0 C22 1 0.395719 0.685254 0.867774 11.00000 0.03643 0.01655 = 0.03850 -0.00238 0.00684 0.01116 AFIX 23 H22A 2 0.519181 0.652014 0.893772 11.00000 -1.20000 H22B 2 0.465863 0.773625 0.854700 11.00000 -1.20000 AFIX 0 C16 1 0.985045 0.248034 0.662965 11.00000 0.03137 0.03812 = 0.03767 -0.00223 0.00006 -0.01480 AFIX 23 H16A 2 1.056040 0.339330 0.652358 11.00000 -1.20000 H16B 2 1.101503 0.213468 0.690059 11.00000 -1.20000 AFIX 0 C31 1 1.209079 -0.267813 0.567978 11.00000 0.03415 0.03418 = 0.03455 0.00131 0.00333 0.00234 C6 1 1.225457 0.327093 0.454937 11.00000 0.02587 0.01887 = 0.05560 -0.01136 0.00620 -0.00678 AFIX 43 H6 2 1.091781 0.263794 0.441602 11.00000 -1.20000 AFIX 0 C18 1 0.779174 0.388147 0.729449 11.00000 0.03659 0.03706 = 0.03724 0.00166 0.00386 0.00212 AFIX 23 H18A 2 0.852611 0.475577 0.716329 11.00000 -1.20000 H18B 2 0.897533 0.356094 0.756712 11.00000 -1.20000 AFIX 0 C40 1 0.659771 0.228399 0.897254 11.00000 0.03470 0.02571 = 0.04837 0.00196 0.01672 -0.00172 AFIX 23 H40A 2 0.529577 0.255308 0.871416 11.00000 -1.20000 H40B 2 0.598934 0.141036 0.912529 11.00000 -1.20000 AFIX 0 C15 1 0.958605 0.142754 0.617531 11.00000 0.06613 0.02138 = 0.02844 0.00218 -0.00181 0.00662 C39 1 0.885935 0.196264 0.870185 11.00000 0.03016 0.01047 = 0.04802 -0.00126 0.00733 -0.00598 AFIX 23 H39A 2 1.015930 0.169605 0.896115 11.00000 -1.20000 H39B 2 0.946672 0.283853 0.855039 11.00000 -1.20000 AFIX 0 C45 1 0.346838 0.647981 1.080818 11.00000 0.03132 0.06319 = 0.06673 -0.01191 0.00338 0.00309 AFIX 23 H45A 2 0.479294 0.621226 1.106167 11.00000 -1.20000 H45B 2 0.405482 0.736326 1.065861 11.00000 -1.20000 AFIX 0 C26 1 0.029624 0.985962 1.006029 11.00000 0.02712 0.04957 = 0.05637 0.01099 0.00272 0.00175 AFIX 23 H26A 2 0.096107 1.073861 0.991983 11.00000 -1.20000 H26B 2 0.155862 0.955974 1.032129 11.00000 -1.20000 AFIX 0 C42 1 0.478096 0.380601 0.968049 11.00000 0.04733 0.04198 = 0.05153 -0.00021 0.01083 0.02448 AFIX 23 H42A 2 0.346280 0.408698 0.942816 11.00000 -1.20000 H42B 2 0.417049 0.293552 0.983491 11.00000 -1.20000 AFIX 0 C34 1 1.212506 -0.207523 0.684408 11.00000 0.01514 0.04086 = 0.05801 -0.00550 0.00205 0.00977 AFIX 23 H34A 2 1.084310 -0.174556 0.659388 11.00000 -1.20000 H34B 2 1.151038 -0.299381 0.696385 11.00000 -1.20000 AFIX 0 C33 1 1.446752 -0.229862 0.657238 11.00000 0.03191 0.03198 = 0.03230 0.00155 0.00301 0.00202 AFIX 23 H33A 2 1.519591 -0.136540 0.649004 11.00000 -1.20000 H33B 2 1.567806 -0.273874 0.680963 11.00000 -1.20000 AFIX 0 C1' 1 1.357640 0.135214 0.512056 11.00000 0.02649 0.02671 = 0.02709 0.00112 0.00289 0.00188 AFIX 13 H1' 2 1.500721 0.115778 0.536708 11.00000 -1.20000 AFIX 0 C23 1 0.167214 0.719491 0.894042 11.00000 0.02410 0.04933 = 0.03611 0.00570 0.00137 0.00174 AFIX 23 H23A 2 0.039248 0.746418 0.867717 11.00000 -1.20000 H23B 2 0.103779 0.632892 0.909413 11.00000 -1.20000 AFIX 0 C19 1 0.539296 0.424236 0.753527 11.00000 0.01193 0.02028 = 0.06157 0.00103 0.00700 0.00063 AFIX 23 H19A 2 0.420171 0.455727 0.726296 11.00000 -1.20000 H19B 2 0.466518 0.337218 0.767057 11.00000 -1.20000 AFIX 0 C17 1 0.740447 0.274093 0.685804 11.00000 0.01221 0.02212 = 0.05241 -0.01248 0.00948 -0.00339 AFIX 23 H17A 2 0.619786 0.304147 0.658583 11.00000 -1.20000 H17B 2 0.673794 0.184805 0.698847 11.00000 -1.20000 AFIX 0 C35 1 1.256878 -0.100458 0.729928 11.00000 0.00849 0.06374 = 0.04705 -0.00284 0.00333 -0.00402 AFIX 23 H35A 2 1.326235 -0.010465 0.717915 11.00000 -1.20000 H35B 2 1.381317 -0.135827 0.755228 11.00000 -1.20000 AFIX 0 C2' 1 1.119055 0.106024 0.535118 11.00000 0.02402 0.02439 = 0.02490 0.00114 0.00255 0.00141 AFIX 13 H2' 2 0.982186 0.152937 0.516049 11.00000 -1.20000 AFIX 0 C43 1 0.530520 0.498265 1.010203 11.00000 0.04586 0.04595 = 0.04621 0.00231 0.00454 0.00302 AFIX 23 H43A 2 0.592157 0.585274 0.994821 11.00000 -1.20000 H43B 2 0.661671 0.470029 1.035562 11.00000 -1.20000 AFIX 0 C7 1 1.093722 0.494648 0.389987 11.00000 0.04360 0.04388 = 0.04439 0.00207 0.00430 0.00287 C25 1 -0.010287 0.872544 0.963130 11.00000 0.03752 0.04137 = 0.04870 -0.00154 0.01036 0.00963 AFIX 23 H25A 2 -0.138364 0.901937 0.937309 11.00000 -1.20000 H25B 2 -0.074658 0.784341 0.977316 11.00000 -1.20000 AFIX 0 C28 1 -0.159623 1.138665 1.074809 11.00000 0.06077 0.06786 = 0.03011 -0.01014 0.01277 0.01021 AFIX 23 H28A 2 -0.023102 1.115003 1.099759 11.00000 -1.20000 H28B 2 -0.106942 1.226936 1.059021 11.00000 -1.20000 AFIX 0 C24 1 0.212234 0.838921 0.935933 11.00000 0.02101 0.05526 = 0.04436 -0.01521 0.00797 -0.00559 AFIX 23 H24A 2 0.343006 0.812682 0.961769 11.00000 -1.20000 H24B 2 0.272909 0.925780 0.920320 11.00000 -1.20000 AFIX 0 C3' 1 1.086576 -0.063709 0.525754 11.00000 0.03227 0.03201 = 0.03249 0.00170 0.00284 0.00159 AFIX 13 H3' 2 0.912617 -0.099304 0.527301 11.00000 -1.20000 AFIX 0 C5 1 1.247530 0.455696 0.433027 11.00000 0.02114 0.03620 = 0.03379 -0.00870 0.00845 0.00188 C14 1 0.758340 0.486773 0.314600 11.00000 0.04794 0.04824 = 0.04832 0.00226 0.00479 0.00328 C4 1 1.469411 0.551151 0.455530 11.00000 0.04566 0.04581 = 0.04608 0.00225 0.00479 0.00261 C46 1 0.129033 0.679452 1.108898 11.00000 0.04657 0.06651 = 0.09821 -0.02408 0.00861 0.01652 AFIX 137 H46A 2 -0.001130 0.711415 1.084759 11.00000 -1.50000 H46B 2 0.176546 0.753943 1.135799 11.00000 -1.50000 H46C 2 0.069557 0.593535 1.124460 11.00000 -1.50000 AFIX 0 C13 1 0.549094 0.471553 0.278819 11.00000 0.04445 0.07816 = 0.06444 -0.00759 -0.00529 0.01676 AFIX 43 H13 2 0.420174 0.403250 0.283080 11.00000 -1.20000 AFIX 0 C9 1 0.938291 0.604019 0.312568 11.00000 0.06087 0.06087 = 0.06088 0.00302 0.00611 0.00404 C5' 1 0.954636 -0.079520 0.428942 11.00000 0.05376 0.05597 = 0.05320 -0.02118 0.01001 0.00930 AFIX 23 H5'1 2 1.023949 -0.088476 0.395545 11.00000 -1.20000 H5'2 2 0.839499 -0.162833 0.431321 11.00000 -1.20000 AFIX 0 C12 1 0.533036 0.558721 0.236639 11.00000 0.06682 0.12103 = 0.05284 -0.01709 0.00001 0.05137 AFIX 43 H12 2 0.396051 0.548360 0.211505 11.00000 -1.20000 AFIX 0 C41 1 0.705409 0.345867 0.939095 11.00000 0.02829 0.06746 = 0.03681 -0.01528 0.00198 -0.01144 AFIX 23 H41A 2 0.765305 0.433078 0.923591 11.00000 -1.20000 H41B 2 0.837476 0.319130 0.964538 11.00000 -1.20000 AFIX 0 C8 1 1.128021 0.596670 0.355101 11.00000 0.03249 0.07221 = 0.04643 -0.01633 -0.00436 0.01345 AFIX 43 H8 2 1.269898 0.659859 0.358612 11.00000 -1.20000 AFIX 0 C29 1 -0.376105 1.168616 1.104024 11.00000 0.08030 0.04003 = 0.08937 -0.00363 0.02467 0.01773 AFIX 23 H29A 2 -0.419944 1.082377 1.121968 11.00000 -1.20000 H29B 2 -0.516359 1.184005 1.078701 11.00000 -1.20000 AFIX 0 C30 1 -0.348891 1.292922 1.143196 11.00000 0.09435 0.08938 = 0.07462 -0.01472 0.01056 0.01258 AFIX 137 H30A 2 -0.205347 1.282973 1.167664 11.00000 -1.50000 H30B 2 -0.495808 1.294739 1.161571 11.00000 -1.50000 H30C 2 -0.327937 1.381365 1.125662 11.00000 -1.50000 AFIX 0 O2' 4 1.151838 0.155416 0.588949 11.00000 0.01365 0.02355 = 0.06074 -0.00112 0.00939 0.00371 O4' 4 1.345134 0.044057 0.467085 11.00000 0.01360 0.02232 = 0.06302 -0.00776 0.00827 -0.00568 O3' 4 1.246786 -0.124961 0.563331 11.00000 0.03055 0.03075 = 0.03200 0.00138 0.00290 0.00150 O5' 4 0.818625 0.051836 0.431120 11.00000 0.02831 0.04192 = 0.04858 0.00085 -0.00031 0.00611 AFIX 83 H5' 2 0.756545 0.058549 0.458986 11.00000 -1.50000 AFIX 0 C11 1 0.733779 0.666222 0.232491 11.00000 0.14874 0.04536 = 0.07180 0.00793 0.00008 0.05317 AFIX 43 H11 2 0.732990 0.718910 0.202549 11.00000 -1.20000 AFIX 0 C10 1 0.921711 0.692379 0.270621 11.00000 0.10743 0.03230 = 0.06802 0.02033 0.01887 0.01766 AFIX 43 H10 2 1.039395 0.769025 0.268853 11.00000 -1.20000 SIMU C1S > C6S' SAME C1S C6S < C2S SAME C1S' > C6S' PART 1 AFIX 66 C1S 1 0.045813 0.093220 0.246984 21.00000 0.09044 AFIX 43 H1S 2 -0.109847 0.108788 0.229933 21.00000 -1.20000 AFIX 65 C2S 1 0.239564 0.054632 0.218170 21.00000 0.06586 AFIX 43 H2S 2 0.213537 0.044381 0.181841 21.00000 -1.20000 AFIX 65 C3S 1 0.472216 0.031365 0.243656 21.00000 0.05849 AFIX 43 H3S 2 0.601847 0.005547 0.224377 21.00000 -1.20000 AFIX 65 C4S 1 0.511120 0.046686 0.297954 21.00000 0.07147 AFIX 43 H4S 2 0.666780 0.031118 0.315005 21.00000 -1.20000 AFIX 65 C5S 1 0.317370 0.085274 0.326768 21.00000 0.07939 AFIX 43 H5S 2 0.343400 0.095524 0.363097 21.00000 -1.20000 AFIX 65 C6S 1 0.084717 0.108542 0.301284 21.00000 0.06726 AFIX 43 H6S 2 -0.044914 0.134360 0.320562 21.00000 -1.20000 AFIX 66 PART 2 C1S' 1 0.088760 0.154834 0.265122 -21.00000 0.06715 AFIX 43 H1S' 2 -0.042900 0.214695 0.259620 -21.00000 -1.20000 AFIX 65 C2S' 1 0.168184 0.075875 0.223184 -21.00000 0.07880 AFIX 43 H2S' 2 0.089664 0.082907 0.189623 -21.00000 -1.20000 AFIX 65 C3S' 1 0.364964 -0.013595 0.231408 -21.00000 0.07494 AFIX 43 H3S' 2 0.418103 -0.066425 0.203349 -21.00000 -1.20000 AFIX 65 C4S' 1 0.482323 -0.024107 0.281570 -21.00000 0.06531 AFIX 43 H4S' 2 0.613983 -0.083968 0.287072 -21.00000 -1.20000 AFIX 65 C5S' 1 0.402901 0.054852 0.323508 -21.00000 0.05853 AFIX 43 H5S' 2 0.481423 0.047819 0.357070 -21.00000 -1.20000 AFIX 65 C6S' 1 0.206121 0.144322 0.315285 -21.00000 0.07793 AFIX 43 H6S' 2 0.152982 0.197151 0.343344 -21.00000 -1.20000 AFIX 0 HKLF 4 REM TRIAL001 in P1 REM R1 = 0.1082 for 2185 Fo > 4sig(Fo) and 0.2437 for all 5427 data REM 569 parameters refined using 168 restraints END WGHT 0.1488 0.0000 REM Highest difference peak 0.449, deepest hole -0.428, 1-sigma level 0.082 Q1 1 1.2418 -0.1224 0.6020 11.00000 0.05 0.45 Q2 1 0.8272 0.4137 0.4218 11.00000 0.05 0.45 Q3 1 1.1550 -0.0867 0.5031 11.00000 0.05 0.43 Q4 1 0.7600 0.4226 0.7000 11.00000 0.05 0.40 Q5 1 0.7085 0.2921 0.6296 11.00000 0.05 0.37 Q6 1 0.7467 0.0746 0.5547 11.00000 0.05 0.36 Q7 1 0.7873 0.4036 0.3257 11.00000 0.05 0.36 Q8 1 1.1959 -0.2641 0.6176 11.00000 0.05 0.35 Q9 1 1.0644 -0.3369 0.5047 11.00000 0.05 0.35 Q10 1 1.0762 0.0926 0.4760 11.00000 0.05 0.35 Q11 1 1.3889 0.2777 0.4575 11.00000 0.05 0.33 Q12 1 0.8025 0.0863 0.6594 11.00000 0.05 0.33 Q13 1 1.4989 0.6821 0.4097 11.00000 0.05 0.33 Q14 1 1.6218 0.4654 0.4366 11.00000 0.05 0.33 Q15 1 1.6965 0.3466 0.5979 11.00000 0.05 0.33 Q16 1 1.2247 -0.2051 0.6495 11.00000 0.05 0.32 Q17 1 1.5233 0.0977 0.5738 11.00000 0.05 0.32 Q18 1 0.8051 0.0613 0.5039 11.00000 0.05 0.32 Q19 1 1.3417 0.2969 0.5420 11.00000 0.05 0.31 Q20 1 1.3653 0.1410 0.5462 11.00000 0.05 0.31 Q21 1 1.6046 0.4984 0.5183 11.00000 0.05 0.31 Q22 1 1.1364 0.0918 0.5567 11.00000 0.05 0.30 Q23 1 1.5260 0.6851 0.4671 11.00000 0.05 0.30 Q24 1 1.0107 -0.0686 0.7149 11.00000 0.05 0.29 Q25 1 0.7494 0.4890 0.2587 11.00000 0.05 0.29 Q26 1 1.5489 0.6765 0.3727 11.00000 0.05 0.29 Q27 1 0.5446 0.6467 0.3180 11.00000 0.05 0.29 Q28 1 1.0045 0.7583 0.3339 11.00000 0.05 0.28 Q29 1 1.4607 -0.2297 0.6913 11.00000 0.05 0.28 Q30 1 1.5491 0.5214 0.4761 11.00000 0.05 0.28 Q31 1 0.5355 0.5418 1.0532 11.00000 0.05 0.28 Q32 1 1.1067 0.1292 0.5012 11.00000 0.05 0.28 Q33 1 0.8609 0.2701 0.6799 11.00000 0.05 0.27 Q34 1 -0.2367 0.1554 0.3593 11.00000 0.05 0.27 Q35 1 0.7960 0.2791 0.3225 11.00000 0.05 0.27 Q36 1 1.5253 0.6457 0.3609 11.00000 0.05 0.27 Q37 1 1.4854 -0.0263 0.5517 11.00000 0.05 0.26 Q38 1 1.0938 0.4999 0.3631 11.00000 0.05 0.26 Q39 1 -0.1866 1.2351 1.0114 11.00000 0.05 0.26 Q40 1 0.7738 0.3371 0.2846 11.00000 0.05 0.26 ; _shelx_res_checksum 95023 _shelx_hkl_file ; 1 0 0 225.38 19.20 1 0 0 239.98 16.80 1 0 0 242.28 21.90 1 0 0 257.77 15.60 1 0 0 210.78 19.50 2 0 0 135.69 19.90 2 0 0 118.29 17.40 2 0 0 101.39 15.20 2 0 0 101.59 19.40 2 0 0 97.09 20.60 3 0 0 247.58 36.60 3 0 0 317.67 30.40 3 0 0 281.37 28.30 3 0 0 318.77 31.20 3 0 0 297.77 27.80 4 0 0 91.79 29.60 4 0 0 107.09 23.60 4 0 0 77.49 24.40 4 0 0 98.29 22.50 4 0 0 108.89 26.70 5 0 0 100.29 24.80 5 0 0 90.19 27.60 5 0 0 44.60 28.60 5 0 0 50.09 24.20 6 0 0 -14.70 31.80 6 0 0 2.60 24.20 6 0 0 -11.10 27.50 6 0 0 20.30 30.10 6 -1 0 -10.40 25.00 6 -1 0 48.00 27.40 6 -1 0 -4.50 25.50 6 -1 0 17.10 31.80 5 -1 0 99.89 27.30 5 -1 0 183.08 38.90 5 -1 0 124.19 27.90 5 -1 0 117.39 28.00 4 -1 0 33.30 24.20 4 -1 0 0.70 16.70 4 -1 0 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-3.40 25.30 -2 -1 -28 12.70 29.40 -2 -1 -28 27.10 30.40 3 -2 -28 2.30 26.40 3 -2 -28 20.80 36.10 3 -2 -28 8.70 31.30 2 -2 -28 36.60 27.50 2 -2 -28 26.10 34.10 2 -2 -28 17.20 23.80 2 -2 -28 14.90 25.00 1 -2 -28 12.70 24.10 1 -2 -28 -29.40 26.90 1 -2 -28 33.70 24.50 0 -2 -28 -20.00 25.10 0 -2 -28 31.30 32.30 0 -2 -28 17.60 23.60 0 2 28 35.10 30.30 -1 -2 -28 1.60 26.20 -1 -2 -28 -26.50 26.80 -2 -2 -28 64.49 30.50 -2 -2 -28 6.50 30.10 3 -3 -28 -2.10 30.00 3 -3 -28 2.60 37.40 3 -3 -28 -35.40 28.60 3 -3 -28 8.30 28.60 2 -3 -28 33.40 29.30 2 -3 -28 8.20 36.40 2 -3 -28 -10.60 29.40 1 -3 -28 9.00 23.30 1 -3 -28 -33.10 29.30 1 -3 -28 -6.10 24.60 0 -3 -28 5.40 24.80 0 -3 -28 57.99 27.10 0 -3 -28 25.50 27.60 0 3 28 27.00 31.10 -1 -3 -28 -5.90 27.70 2 -4 -28 10.40 33.80 2 -4 -28 -38.50 27.50 2 -4 -28 -8.60 31.70 1 -4 -28 -22.50 24.80 1 -4 -28 -5.60 30.60 1 -4 -28 33.40 29.10 0 -4 -28 -39.40 23.90 0 -4 -28 16.70 27.60 0 4 28 45.40 33.90 -1 -4 -28 -27.20 26.80 -1 -4 -28 57.39 31.50 1 -5 -28 -18.50 31.90 1 -5 -28 -21.10 28.20 1 -5 -28 -39.90 27.80 0 -5 -28 35.10 29.10 0 5 28 16.00 36.00 1 5 -29 -15.00 29.20 0 5 -29 14.10 30.10 2 4 -29 5.30 21.50 2 4 -29 10.70 27.90 1 4 -29 -32.50 25.70 3 3 -29 29.70 38.50 2 3 -29 48.70 40.00 2 3 -29 7.30 21.90 2 3 -29 10.90 28.10 1 3 -29 10.90 21.70 1 3 -29 21.60 32.50 1 3 -29 -3.20 24.10 1 3 -29 8.00 24.20 0 3 -29 -6.60 23.00 2 -3 29 -21.30 26.50 3 2 -29 22.20 28.80 3 2 -29 18.50 37.20 2 2 -29 38.50 34.40 2 2 -29 42.60 21.80 2 2 -29 28.30 27.80 1 2 -29 -44.80 19.60 1 2 -29 31.40 24.30 1 2 -29 34.80 37.40 1 2 -29 -0.10 22.90 0 2 -29 -10.10 23.00 0 2 -29 47.60 34.30 0 2 -29 14.20 23.00 0 -2 29 12.40 30.30 -1 2 -29 -4.90 23.70 -1 2 -29 -25.50 32.80 2 -2 29 26.90 26.60 3 1 -29 1.40 37.50 3 1 -29 2.60 30.70 2 1 -29 -20.70 26.50 2 1 -29 2.30 21.00 2 1 -29 41.90 36.40 1 1 -29 42.70 23.10 1 1 -29 -14.10 22.90 1 1 -29 42.40 35.70 0 1 -29 33.80 34.30 0 1 -29 -1.60 22.80 0 1 -29 -15.30 23.90 0 -1 29 -11.40 28.40 -1 1 -29 -22.00 28.60 -1 1 -29 40.00 32.60 -1 1 -29 -8.30 23.90 -1 1 -29 32.90 26.80 -2 1 -29 20.80 27.20 3 0 -29 -14.60 29.40 3 0 -29 39.50 36.10 3 0 -29 4.50 20.90 2 0 -29 -31.40 24.30 2 0 -29 15.20 35.30 2 0 -29 18.70 23.60 2 0 -29 13.10 22.70 1 0 -29 28.10 35.70 1 0 -29 11.00 22.20 1 0 -29 20.70 23.20 0 0 -29 57.49 26.50 0 0 -29 28.80 34.80 0 0 -29 -8.50 23.40 0 0 29 26.70 30.30 -1 0 -29 -5.40 26.10 -1 0 -29 -8.90 24.70 -1 0 -29 93.59 35.20 -2 0 -29 4.20 28.20 -2 0 -29 -18.30 25.40 3 -1 -29 -20.50 24.60 3 -1 -29 -9.70 27.10 3 -1 -29 -3.00 36.40 2 -1 -29 -6.80 33.20 2 -1 -29 -0.70 23.00 2 -1 -29 -47.20 20.90 2 -1 -29 19.40 24.10 1 -1 -29 3.40 22.00 1 -1 -29 0.90 23.50 1 -1 -29 12.30 35.70 0 -1 -29 49.50 33.80 0 -1 -29 31.50 24.70 0 -1 -29 4.70 25.60 0 1 29 38.10 29.40 -1 -1 -29 28.30 28.80 -1 -1 -29 20.60 27.50 -2 -1 -29 62.19 32.40 -2 -1 -29 17.20 30.50 3 -2 -29 -9.80 37.90 3 -2 -29 32.80 30.80 3 -2 -29 64.99 28.40 2 -2 -29 18.40 24.20 2 -2 -29 3.10 26.40 2 -2 -29 -20.10 23.20 2 -2 -29 29.60 38.70 1 -2 -29 -18.50 30.60 1 -2 -29 -9.30 23.70 1 -2 -29 9.50 24.90 0 -2 -29 -27.50 25.00 0 -2 -29 31.00 31.70 0 -2 -29 -16.40 23.90 0 2 29 8.70 29.20 -1 -2 -29 0.20 26.00 -1 -2 -29 -10.90 27.10 2 -3 -29 66.79 30.50 2 -3 -29 -15.10 29.70 2 -3 -29 6.90 35.70 1 -3 -29 31.80 27.40 1 -3 -29 18.50 31.40 1 -3 -29 8.20 25.10 0 -3 -29 -1.30 24.70 0 -3 -29 -42.80 22.80 0 -3 -29 29.10 30.10 0 3 29 36.80 31.70 -1 -3 -29 -10.20 26.10 -1 -3 -29 -7.30 28.10 2 -4 -29 -16.70 33.30 1 -4 -29 -3.70 26.50 1 -4 -29 -0.20 29.30 1 -4 -29 -62.79 28.40 0 -4 -29 -27.10 25.10 0 -4 -29 36.20 28.80 0 4 29 30.60 37.30 1 4 -30 21.10 28.10 1 4 -30 50.39 39.00 2 3 -30 -11.10 23.70 2 3 -30 -8.00 30.40 1 3 -30 36.40 28.80 1 3 -30 48.50 34.60 0 3 -30 -8.80 24.70 0 3 -30 37.30 36.00 -1 3 -30 -3.10 25.40 3 2 -30 -34.50 36.40 2 2 -30 10.50 21.10 2 2 -30 56.99 29.30 2 2 -30 55.99 40.50 1 2 -30 53.29 28.30 1 2 -30 63.39 36.80 1 2 -30 -21.70 22.10 0 2 -30 31.60 25.80 0 2 -30 25.00 32.70 0 2 -30 5.60 23.90 0 -2 30 87.69 33.60 -1 2 -30 -31.10 24.10 3 1 -30 5.40 41.40 2 1 -30 -36.60 20.30 2 1 -30 -20.30 31.30 2 1 -30 -7.50 26.90 1 1 -30 4.70 24.00 1 1 -30 20.40 23.40 1 1 -30 38.40 35.50 0 1 -30 17.30 26.00 0 1 -30 29.80 35.90 0 1 -30 55.29 28.60 0 -1 30 2.80 29.10 -1 1 -30 -11.50 26.40 -1 1 -30 3.70 24.70 -1 1 -30 36.00 32.90 3 0 -30 -51.59 32.60 2 0 -30 34.90 30.30 2 0 -30 1.20 23.90 2 0 -30 15.30 37.00 2 0 -30 -8.70 23.30 1 0 -30 13.20 24.90 1 0 -30 5.40 23.00 1 0 -30 -43.60 31.20 0 0 -30 34.90 25.60 0 0 -30 2.20 24.70 0 0 -30 62.29 36.10 0 0 30 54.59 32.00 -1 0 -30 38.50 27.80 -1 0 -30 67.49 37.00 -1 0 -30 46.60 29.40 3 -1 -30 24.00 40.40 2 -1 -30 -40.00 31.10 2 -1 -30 -16.70 23.80 2 -1 -30 -16.10 23.20 2 -1 -30 2.10 26.70 1 -1 -30 21.00 25.80 1 -1 -30 44.60 42.00 1 -1 -30 -15.40 22.60 0 -1 -30 28.00 32.70 0 -1 -30 9.30 27.80 0 -1 -30 -13.60 24.40 0 1 30 31.50 30.00 -1 -1 -30 55.49 32.80 -1 -1 -30 16.30 26.70 -1 -1 -30 9.60 27.50 2 -2 -30 37.50 26.90 2 -2 -30 25.00 25.20 2 -2 -30 8.50 35.80 1 -2 -30 -5.90 25.40 1 -2 -30 -9.80 31.20 1 -2 -30 -19.90 24.20 0 -2 -30 -1.80 23.70 0 -2 -30 -4.40 26.00 0 -2 -30 14.60 32.50 0 2 30 55.89 32.20 -1 -2 -30 -37.70 25.50 -1 -2 -30 -14.40 25.40 2 -3 -30 -16.10 31.60 2 -3 -30 -23.20 35.40 1 -3 -30 -3.10 25.70 1 -3 -30 -22.80 30.80 1 -3 -30 -28.10 24.50 0 -3 -30 32.60 28.50 0 -3 -30 27.40 27.80 0 3 30 9.90 35.30 1 3 -31 19.90 25.80 2 2 -31 -28.20 35.20 2 2 -31 2.00 22.50 1 2 -31 8.70 35.30 1 2 -31 -6.20 25.70 1 2 -31 -21.60 23.40 0 2 -31 10.50 26.00 2 1 -31 -25.60 22.80 2 1 -31 -5.20 26.50 2 1 -31 -4.60 37.60 1 1 -31 14.60 24.30 1 1 -31 99.39 43.60 1 1 -31 10.80 25.70 0 1 -31 30.00 37.90 0 1 -31 -7.60 26.80 0 1 -31 36.30 29.00 0 -1 31 59.19 34.40 -1 1 -31 1.40 28.60 -1 1 -31 28.80 36.20 2 0 -31 51.39 41.70 2 0 -31 -0.30 23.70 2 0 -31 -20.40 23.60 2 0 -31 -7.10 29.40 1 0 -31 31.30 23.70 1 0 -31 4.90 25.40 1 0 -31 72.79 38.30 0 0 -31 23.60 27.20 0 0 -31 66.09 29.40 0 0 -31 78.39 37.10 0 0 31 8.40 31.00 -1 0 -31 4.20 29.50 -1 0 -31 39.30 34.90 -1 0 -31 -21.90 25.80 2 -1 -31 38.50 27.90 2 -1 -31 20.00 37.10 2 -1 -31 -10.20 22.60 1 -1 -31 1.40 23.00 1 -1 -31 38.70 41.30 1 -1 -31 -0.10 24.70 0 -1 -31 51.39 36.90 0 -1 -31 0.50 25.70 0 -1 -31 -20.20 23.50 0 1 31 62.29 32.50 2 -2 -31 24.00 37.60 1 -2 -31 -2.50 25.90 1 -2 -31 0.00 34.70 1 -2 -31 -4.90 25.40 0 -2 -31 -1.40 27.40 0 -2 -31 50.99 34.80 0 -2 -31 35.40 27.70 0 2 31 5.60 32.70 1 2 -32 30.90 38.00 1 1 -32 -13.90 22.80 1 1 -32 47.20 40.80 0 1 -32 -16.90 25.80 0 1 -32 11.70 37.70 0 -1 32 4.80 35.70 1 0 -32 -16.40 23.90 1 0 -32 29.70 39.90 0 0 -32 59.79 39.50 1 -1 -32 39.60 37.00 0 1 32 13.40 32.70 ; _shelx_hkl_checksum 46079 loop_ _space_group_symop_operation_xyz 'x, y, z' 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 S1 S 0.8109(8) 0.3952(7) 0.3704(2) 0.0525(17) Uani 1 1 d . . . . . O2 O 1.729(2) 0.3363(14) 0.5515(5) 0.042(4) Uani 1 1 d . . . . . O15 O 0.7829(18) 0.0544(13) 0.6065(4) 0.035(3) Uani 1 1 d . . . . . O6 O 1.055(2) -0.3386(15) 0.5407(4) 0.047(3) Uani 1 1 d . U . . . O4 O 1.509(2) 0.6756(16) 0.4406(4) 0.045(3) Uani 1 1 d . U . . . N1 N 1.381(2) 0.2816(16) 0.4947(4) 0.024(3) Uani 1 1 d . U . . . N3 N 1.608(2) 0.5007(18) 0.4946(5) 0.034(3) Uani 1 1 d . U . . . H3 H 1.7287 0.5589 0.5087 0.040 Uiso 1 1 calc R U . . . C36 C 1.026(3) -0.069(2) 0.7576(6) 0.035(5) Uani 1 1 d . . . . . H36A H 0.8996 -0.0367 0.7320 0.042 Uiso 1 1 calc R U . . . H36B H 0.9606 -0.1580 0.7708 0.042 Uiso 1 1 calc R U . . . C21 C 0.350(3) 0.572(2) 0.8227(6) 0.033(4) Uani 1 1 d . . . . . H21A H 0.2813 0.4830 0.8357 0.039 Uiso 1 1 calc R U . . . H21B H 0.2268 0.6047 0.7966 0.039 Uiso 1 1 calc R U . . . C44 C 0.307(3) 0.532(2) 1.0382(6) 0.041(5) Uani 1 1 d . . . . . H44A H 0.1764 0.5598 1.0126 0.049 Uiso 1 1 calc R U . . . H44B H 0.2451 0.4443 1.0531 0.049 Uiso 1 1 calc R U . . . C27 C -0.198(3) 1.021(2) 1.0331(6) 0.044(5) Uani 1 1 d . . . . . H27A H -0.3269 1.0476 1.0068 0.053 Uiso 1 1 calc R U . . . H27B H -0.2612 0.9341 1.0483 0.053 Uiso 1 1 calc R U . . . C32 C 1.395(3) -0.325(2) 0.6075(5) 0.031(5) Uani 1 1 d . . . . . H32A H 1.5505 -0.3347 0.5919 0.038 Uiso 1 1 calc R U . . . H32B H 1.3341 -0.4200 0.6162 0.038 Uiso 1 1 calc R U . . . C37 C 1.071(3) 0.043(2) 0.8021(6) 0.030(4) Uani 1 1 d . . . . . H37A H 1.1925 0.0094 0.8283 0.036 Uiso 1 1 calc R U . . . H37B H 1.1423 0.1313 0.7893 0.036 Uiso 1 1 calc R U . . . C2 C 1.588(3) 0.365(2) 0.5167(7) 0.038(5) Uani 1 1 d . . . . . C38 C 0.843(3) 0.078(2) 0.8277(7) 0.036(5) Uani 1 1 d . . . . . H38A H 0.7773 -0.0092 0.8425 0.043 Uiso 1 1 calc R U . . . H38B H 0.7173 0.1056 0.8011 0.043 Uiso 1 1 calc R U . . . C4' C 1.160(3) -0.079(2) 0.4720(5) 0.028(4) Uani 1 1 d . U . . . H4' H 1.2445 -0.1689 0.4685 0.034 Uiso 1 1 calc R U . . . C20 C 0.582(3) 0.540(2) 0.7970(7) 0.035(5) Uani 1 1 d . . . . . H20A H 0.7069 0.5106 0.8234 0.042 Uiso 1 1 calc R U . . . H20B H 0.6471 0.6283 0.7831 0.042 Uiso 1 1 calc R U . . . C22 C 0.396(3) 0.685(2) 0.8678(6) 0.030(4) Uani 1 1 d . . . . . H22A H 0.5192 0.6520 0.8938 0.036 Uiso 1 1 calc R U . . . H22B H 0.4659 0.7736 0.8547 0.036 Uiso 1 1 calc R U . . . C16 C 0.985(3) 0.248(2) 0.6630(6) 0.037(5) Uani 1 1 d . . . . . H16A H 1.0560 0.3393 0.6524 0.044 Uiso 1 1 calc R U . . . H16B H 1.1015 0.2135 0.6901 0.044 Uiso 1 1 calc R U . . . C31 C 1.209(3) -0.268(2) 0.5680(6) 0.034(4) Uani 1 1 d . U . . . C6 C 1.225(3) 0.327(2) 0.4549(7) 0.034(5) Uani 1 1 d . . . . . H6 H 1.0918 0.2638 0.4416 0.041 Uiso 1 1 calc R U . . . C18 C 0.779(3) 0.388(2) 0.7294(6) 0.037(4) Uani 1 1 d . U . . . H18A H 0.8526 0.4756 0.7163 0.044 Uiso 1 1 calc R U . . . H18B H 0.8975 0.3561 0.7567 0.044 Uiso 1 1 calc R U . . . C40 C 0.660(3) 0.228(2) 0.8973(6) 0.036(5) Uani 1 1 d . . . . . H40A H 0.5296 0.2553 0.8714 0.043 Uiso 1 1 calc R U . . . H40B H 0.5989 0.1410 0.9125 0.043 Uiso 1 1 calc R U . . . C15 C 0.959(4) 0.143(2) 0.6175(6) 0.039(5) Uani 1 1 d . . . . . C39 C 0.886(3) 0.1963(19) 0.8702(6) 0.030(4) Uani 1 1 d . . . . . H39A H 1.0159 0.1696 0.8961 0.036 Uiso 1 1 calc R U . . . H39B H 0.9467 0.2839 0.8550 0.036 Uiso 1 1 calc R U . . . C45 C 0.347(3) 0.648(3) 1.0808(7) 0.054(6) Uani 1 1 d . . . . . H45A H 0.4793 0.6212 1.1062 0.065 Uiso 1 1 calc R U . . . H45B H 0.4055 0.7363 1.0659 0.065 Uiso 1 1 calc R U . . . C26 C 0.030(3) 0.986(2) 1.0060(7) 0.044(5) Uani 1 1 d . . . . . H26A H 0.0961 1.0739 0.9920 0.053 Uiso 1 1 calc R U . . . H26B H 0.1559 0.9560 1.0321 0.053 Uiso 1 1 calc R U . . . C42 C 0.478(3) 0.381(2) 0.9680(6) 0.046(5) Uani 1 1 d . . . . . H42A H 0.3463 0.4087 0.9428 0.055 Uiso 1 1 calc R U . . . H42B H 0.4170 0.2936 0.9835 0.055 Uiso 1 1 calc R U . . . C34 C 1.213(3) -0.208(2) 0.6844(6) 0.038(5) Uani 1 1 d . . . . . H34A H 1.0843 -0.1746 0.6594 0.046 Uiso 1 1 calc R U . . . H34B H 1.1510 -0.2994 0.6964 0.046 Uiso 1 1 calc R U . . . C33 C 1.447(3) -0.230(2) 0.6572(6) 0.032(4) Uani 1 1 d . U . . . H33A H 1.5196 -0.1365 0.6490 0.038 Uiso 1 1 calc R U . . . H33B H 1.5678 -0.2739 0.6810 0.038 Uiso 1 1 calc R U . . . C1' C 1.358(3) 0.135(2) 0.5121(6) 0.027(4) Uani 1 1 d . U . . . H1' H 1.5007 0.1158 0.5367 0.032 Uiso 1 1 calc R U . . . C23 C 0.167(3) 0.719(2) 0.8940(6) 0.037(5) Uani 1 1 d . . . . . H23A H 0.0392 0.7464 0.8677 0.044 Uiso 1 1 calc R U . . . H23B H 0.1038 0.6329 0.9094 0.044 Uiso 1 1 calc R U . . . C19 C 0.539(3) 0.424(2) 0.7535(7) 0.031(4) Uani 1 1 d . . . . . H19A H 0.4202 0.4557 0.7263 0.037 Uiso 1 1 calc R U . . . H19B H 0.4665 0.3372 0.7671 0.037 Uiso 1 1 calc R U . . . C17 C 0.740(2) 0.2741(19) 0.6858(6) 0.029(4) Uani 1 1 d . . . . . H17A H 0.6198 0.3041 0.6586 0.035 Uiso 1 1 calc R U . . . H17B H 0.6738 0.1848 0.6988 0.035 Uiso 1 1 calc R U . . . C35 C 1.257(3) -0.100(2) 0.7299(6) 0.040(5) Uani 1 1 d . . . . . H35A H 1.3262 -0.0105 0.7179 0.048 Uiso 1 1 calc R U . . . H35B H 1.3813 -0.1358 0.7552 0.048 Uiso 1 1 calc R U . . . C2' C 1.119(3) 0.1060(19) 0.5351(5) 0.024(4) Uani 1 1 d . U . . . H2' H 0.9822 0.1529 0.5160 0.029 Uiso 1 1 calc R U . . . C43 C 0.531(3) 0.498(2) 1.0102(6) 0.046(5) Uani 1 1 d . U . . . H43A H 0.5922 0.5853 0.9948 0.055 Uiso 1 1 calc R U . . . H43B H 0.6617 0.4700 1.0356 0.055 Uiso 1 1 calc R U . . . C7 C 1.094(3) 0.495(2) 0.3900(7) 0.044(5) Uani 1 1 d . U . . . C25 C -0.010(3) 0.873(2) 0.9631(6) 0.042(5) Uani 1 1 d . . . . . H25A H -0.1384 0.9019 0.9373 0.050 Uiso 1 1 calc R U . . . H25B H -0.0747 0.7843 0.9773 0.050 Uiso 1 1 calc R U . . . C28 C -0.160(3) 1.139(2) 1.0748(6) 0.053(6) Uani 1 1 d . . . . . H28A H -0.0231 1.1150 1.0998 0.063 Uiso 1 1 calc R U . . . H28B H -0.1069 1.2269 1.0590 0.063 Uiso 1 1 calc R U . . . C24 C 0.212(3) 0.839(2) 0.9359(6) 0.041(5) Uani 1 1 d . . . . . H24A H 0.3430 0.8127 0.9618 0.049 Uiso 1 1 calc R U . . . H24B H 0.2729 0.9258 0.9203 0.049 Uiso 1 1 calc R U . . . C3' C 1.087(3) -0.064(2) 0.5258(6) 0.032(4) Uani 1 1 d . U . . . H3' H 0.9126 -0.0993 0.5273 0.039 Uiso 1 1 calc R U . . . C5 C 1.248(3) 0.456(2) 0.4330(6) 0.030(5) Uani 1 1 d . . . . . C14 C 0.758(3) 0.487(2) 0.3146(7) 0.048(5) Uani 1 1 d . U . . . C4 C 1.469(3) 0.551(2) 0.4555(7) 0.046(5) Uani 1 1 d . U . . . C46 C 0.129(4) 0.679(3) 1.1089(8) 0.071(8) Uani 1 1 d . . . . . H46A H -0.0011 0.7114 1.0848 0.106 Uiso 1 1 calc R U . . . H46B H 0.1765 0.7539 1.1358 0.106 Uiso 1 1 calc R U . . . H46C H 0.0696 0.5935 1.1245 0.106 Uiso 1 1 calc R U . . . C13 C 0.549(4) 0.472(3) 0.2788(8) 0.063(7) Uani 1 1 d . . . . . H13 H 0.4202 0.4032 0.2831 0.075 Uiso 1 1 calc R U . . . C9 C 0.938(4) 0.604(3) 0.3126(8) 0.061(6) Uani 1 1 d . U . . . C5' C 0.955(4) -0.080(2) 0.4289(7) 0.055(6) Uani 1 1 d . . . . . H5'1 H 1.0239 -0.0885 0.3955 0.065 Uiso 1 1 calc R U . . . H5'2 H 0.8395 -0.1628 0.4313 0.065 Uiso 1 1 calc R U . . . C12 C 0.533(5) 0.559(4) 0.2366(9) 0.080(9) Uani 1 1 d . . . . . H12 H 0.3961 0.5484 0.2115 0.095 Uiso 1 1 calc R U . . . C41 C 0.705(3) 0.346(2) 0.9391(7) 0.045(6) Uani 1 1 d . . . . . H41A H 0.7653 0.4331 0.9236 0.054 Uiso 1 1 calc R U . . . H41B H 0.8375 0.3191 0.9645 0.054 Uiso 1 1 calc R U . . . C8 C 1.128(3) 0.597(2) 0.3551(7) 0.051(6) Uani 1 1 d . . . . . H8 H 1.2699 0.6599 0.3586 0.061 Uiso 1 1 calc R U . . . C29 C -0.376(4) 1.169(3) 1.1040(9) 0.069(7) Uani 1 1 d . . . . . H29A H -0.4199 1.0824 1.1220 0.082 Uiso 1 1 calc R U . . . H29B H -0.5164 1.1840 1.0787 0.082 Uiso 1 1 calc R U . . . C30 C -0.349(5) 1.293(3) 1.1432(8) 0.086(9) Uani 1 1 d . . . . . H30A H -0.2053 1.2830 1.1677 0.129 Uiso 1 1 calc R U . . . H30B H -0.4958 1.2947 1.1616 0.129 Uiso 1 1 calc R U . . . H30C H -0.3279 1.3814 1.1257 0.129 Uiso 1 1 calc R U . . . O2' O 1.1518(17) 0.1554(12) 0.5889(4) 0.032(3) Uani 1 1 d . . . . . O4' O 1.3451(17) 0.0441(13) 0.4671(4) 0.033(3) Uani 1 1 d . . . . . O3' O 1.2468(18) -0.1250(14) 0.5633(4) 0.031(3) Uani 1 1 d . U . . . O5' O 0.8186(18) 0.0518(14) 0.4311(4) 0.040(3) Uani 1 1 d . . . . . H5' H 0.7565 0.0585 0.4590 0.060 Uiso 1 1 calc R U . . . C11 C 0.734(7) 0.666(3) 0.2325(9) 0.087(9) Uani 1 1 d . . . . . H11 H 0.7330 0.7189 0.2025 0.105 Uiso 1 1 calc R U . . . C10 C 0.922(5) 0.692(3) 0.2706(9) 0.068(7) Uani 1 1 d . . . . . H10 H 1.0394 0.7690 0.2689 0.081 Uiso 1 1 calc R U . . . C1S C 0.046(5) 0.093(6) 0.2470(16) 0.090(16) Uiso 0.42(3) 1 d DG U P A 1 H1S H -0.1098 0.1088 0.2299 0.109 Uiso 0.42(3) 1 calc R U P A 1 C2S C 0.240(7) 0.055(5) 0.2182(9) 0.066(14) Uiso 0.42(3) 1 d DG U P A 1 H2S H 0.2135 0.0444 0.1818 0.079 Uiso 0.42(3) 1 calc R U P A 1 C3S C 0.472(6) 0.031(5) 0.2437(14) 0.058(12) Uiso 0.42(3) 1 d DG U P A 1 H3S H 0.6018 0.0055 0.2244 0.070 Uiso 0.42(3) 1 calc R U P A 1 C4S C 0.511(5) 0.047(6) 0.2980(14) 0.071(13) Uiso 0.42(3) 1 d DG U P A 1 H4S H 0.6668 0.0311 0.3150 0.086 Uiso 0.42(3) 1 calc R U P A 1 C5S C 0.317(8) 0.085(6) 0.3268(9) 0.079(14) Uiso 0.42(3) 1 d DG U P A 1 H5S H 0.3434 0.0955 0.3631 0.095 Uiso 0.42(3) 1 calc R U P A 1 C6S C 0.085(7) 0.109(5) 0.3013(15) 0.067(14) Uiso 0.42(3) 1 d DG U P A 1 H6S H -0.0449 0.1344 0.3206 0.081 Uiso 0.42(3) 1 calc R U P A 1 C1S' C 0.089(5) 0.155(3) 0.2651(12) 0.067(10) Uiso 0.58(3) 1 d DG U P A 2 H1S' H -0.0429 0.2147 0.2596 0.081 Uiso 0.58(3) 1 calc R U P A 2 C2S' C 0.168(6) 0.076(3) 0.2232(8) 0.079(12) Uiso 0.58(3) 1 d DG U P A 2 H2S' H 0.0897 0.0829 0.1896 0.095 Uiso 0.58(3) 1 calc R U P A 2 C3S' C 0.365(7) -0.014(3) 0.2314(8) 0.075(11) Uiso 0.58(3) 1 d DG U P A 2 H3S' H 0.4181 -0.0664 0.2033 0.090 Uiso 0.58(3) 1 calc R U P A 2 C4S' C 0.482(4) -0.024(3) 0.2816(11) 0.065(10) Uiso 0.58(3) 1 d DG U P A 2 H4S' H 0.6140 -0.0840 0.2871 0.078 Uiso 0.58(3) 1 calc R U P A 2 C5S' C 0.403(6) 0.055(3) 0.3235(8) 0.059(9) Uiso 0.58(3) 1 d DG U P A 2 H5S' H 0.4814 0.0478 0.3571 0.070 Uiso 0.58(3) 1 calc R U P A 2 C6S' C 0.206(6) 0.144(3) 0.3153(9) 0.078(11) Uiso 0.58(3) 1 d DG U P A 2 H6S' H 0.1530 0.1972 0.3433 0.094 Uiso 0.58(3) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.024(2) 0.063(5) 0.069(3) -0.005(3) -0.001(2) 0.004(3) O2 0.030(6) 0.030(10) 0.062(8) -0.009(7) -0.004(6) -0.006(6) O15 0.016(5) 0.023(9) 0.066(8) -0.002(6) 0.008(5) -0.002(6) O6 0.046(4) 0.045(4) 0.049(4) 0.002(2) 0.002(2) 0.002(2) O4 0.043(4) 0.045(4) 0.049(4) 0.003(2) 0.005(2) 0.005(2) N1 0.023(3) 0.023(3) 0.024(3) 0.0010(12) 0.0025(12) 0.0012(12) N3 0.034(4) 0.033(4) 0.034(4) 0.0017(12) 0.0032(12) 0.0018(12) C36 0.019(8) 0.040(15) 0.047(10) -0.004(10) 0.002(7) 0.007(8) C21 0.025(8) 0.022(13) 0.053(10) -0.003(9) 0.008(7) 0.010(8) C44 0.035(9) 0.043(16) 0.044(10) -0.006(10) 0.002(8) 0.001(9) C27 0.036(9) 0.066(17) 0.032(9) -0.005(10) 0.012(8) 0.007(10) C32 0.041(10) 0.018(13) 0.034(9) -0.007(8) 0.001(8) 0.012(9) C37 0.018(8) 0.028(14) 0.043(9) -0.009(9) 0.011(7) -0.004(8) C2 0.026(9) 0.033(15) 0.052(11) -0.005(10) -0.004(9) 0.006(9) C38 0.028(9) 0.018(14) 0.061(11) -0.003(9) 0.011(8) -0.005(8) C4' 0.028(4) 0.028(4) 0.029(4) 0.0012(12) 0.0024(13) 0.0019(12) C20 0.018(8) 0.024(14) 0.060(11) -0.007(9) 0.001(7) -0.011(8) C22 0.036(9) 0.017(13) 0.039(9) -0.002(8) 0.007(7) 0.011(8) C16 0.031(9) 0.038(15) 0.038(10) -0.002(9) 0.000(7) -0.015(9) C31 0.034(4) 0.034(4) 0.035(4) 0.0013(12) 0.0033(13) 0.0023(12) C6 0.026(9) 0.019(15) 0.056(11) -0.011(10) 0.006(8) -0.007(8) C18 0.037(4) 0.037(4) 0.037(4) 0.0017(12) 0.0039(13) 0.0021(12) C40 0.035(9) 0.026(14) 0.048(10) 0.002(9) 0.017(8) -0.002(9) C15 0.066(14) 0.021(15) 0.028(9) 0.002(9) -0.002(9) 0.007(11) C39 0.030(9) 0.010(12) 0.048(10) -0.001(8) 0.007(7) -0.006(8) C45 0.031(10) 0.063(18) 0.067(13) -0.012(12) 0.003(9) 0.003(10) C26 0.027(9) 0.050(17) 0.056(12) 0.011(11) 0.003(8) 0.002(9) C42 0.047(11) 0.042(16) 0.052(11) 0.000(10) 0.011(9) 0.024(10) C34 0.015(8) 0.041(15) 0.058(11) -0.005(10) 0.002(7) 0.010(8) C33 0.032(4) 0.032(4) 0.032(4) 0.0015(12) 0.0030(13) 0.0020(12) C1' 0.026(4) 0.027(4) 0.027(4) 0.0011(12) 0.0029(13) 0.0019(12) C23 0.024(9) 0.049(15) 0.036(9) 0.006(9) 0.001(7) 0.002(9) C19 0.012(7) 0.020(13) 0.062(11) 0.001(9) 0.007(7) 0.001(7) C17 0.012(7) 0.022(13) 0.052(10) -0.012(9) 0.009(7) -0.003(7) C35 0.008(7) 0.064(17) 0.047(10) -0.003(10) 0.003(7) -0.004(9) C2' 0.024(4) 0.024(4) 0.025(4) 0.0011(12) 0.0026(12) 0.0014(12) C43 0.046(5) 0.046(5) 0.046(5) 0.0023(12) 0.0045(13) 0.0030(13) C7 0.044(5) 0.044(5) 0.044(5) 0.0021(12) 0.0043(13) 0.0029(13) C25 0.038(10) 0.041(15) 0.049(11) -0.002(10) 0.010(8) 0.010(9) C28 0.061(13) 0.068(19) 0.030(9) -0.010(10) 0.013(9) 0.010(12) C24 0.021(8) 0.055(17) 0.044(10) -0.015(10) 0.008(7) -0.006(9) C3' 0.032(4) 0.032(4) 0.032(4) 0.0017(12) 0.0028(13) 0.0016(12) C5 0.021(8) 0.036(15) 0.034(9) -0.009(9) 0.008(7) 0.002(9) C14 0.048(5) 0.048(5) 0.048(5) 0.0023(12) 0.0048(13) 0.0033(13) C4 0.046(5) 0.046(5) 0.046(5) 0.0023(12) 0.0048(13) 0.0026(13) C46 0.047(12) 0.07(2) 0.098(17) -0.024(14) 0.009(12) 0.017(12) C13 0.044(12) 0.08(2) 0.064(14) -0.008(14) -0.005(11) 0.017(12) C9 0.061(6) 0.061(6) 0.061(6) 0.0030(13) 0.0061(13) 0.0040(13) C5' 0.054(12) 0.056(18) 0.053(11) -0.021(11) 0.010(10) 0.009(12) C12 0.067(17) 0.12(3) 0.053(15) -0.017(17) 0.000(12) 0.051(19) C41 0.028(9) 0.067(18) 0.037(9) -0.015(10) 0.002(7) -0.011(10) C8 0.032(10) 0.072(19) 0.046(11) -0.016(11) -0.004(8) 0.013(11) C29 0.080(16) 0.040(19) 0.089(16) -0.004(14) 0.025(13) 0.018(13) C30 0.094(19) 0.09(2) 0.075(15) -0.015(16) 0.011(14) 0.013(17) O2' 0.014(5) 0.024(9) 0.061(7) -0.001(6) 0.009(5) 0.004(5) O4' 0.014(5) 0.022(9) 0.063(7) -0.008(6) 0.008(5) -0.006(5) O3' 0.031(3) 0.031(3) 0.032(3) 0.0014(12) 0.0029(12) 0.0015(12) O5' 0.028(6) 0.042(10) 0.049(7) 0.001(6) 0.000(5) 0.006(6) C11 0.15(3) 0.05(2) 0.072(17) 0.008(15) 0.000(19) 0.05(2) C10 0.107(19) 0.032(18) 0.068(14) 0.020(13) 0.019(14) 0.018(14) 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 C14 S1 C7 93.2(10) C6 N1 C2 122.3(16) C6 N1 C1' 121.8(13) C2 N1 C1' 115.4(13) C4 N3 C2 129.2(16) C37 C36 C35 114.9(13) C20 C21 C22 113.6(13) C45 C44 C43 116.5(15) C28 C27 C26 115.9(16) C31 C32 C33 113.9(15) C38 C37 C36 114.7(12) O2 C2 N1 127(2) O2 C2 N3 120.6(16) N1 C2 N3 112.0(15) C37 C38 C39 114.4(13) C3' C4' C5' 116.2(14) C3' C4' O4' 105.9(12) C5' C4' O4' 109.8(14) C21 C20 C19 113.9(12) C23 C22 C21 114.7(13) C15 C16 C17 113.8(13) O6 C31 O3' 122.0(16) O6 C31 C32 125.4(19) O3' C31 C32 112.3(14) C5 C6 N1 125.8(15) C17 C18 C19 114.0(13) C41 C40 C39 114.0(14) O15 C15 O2' 122.9(15) O15 C15 C16 125.2(17) O2' C15 C16 111.9(16) C40 C39 C38 114.7(13) C46 C45 C44 116.5(16) C25 C26 C27 116.0(15) C43 C42 C41 114.1(15) C35 C34 C33 112.7(12) C32 C33 C34 112.5(13) O4' C1' N1 106.2(12) O4' C1' C2' 105.8(12) N1 C1' C2' 111.6(13) C24 C23 C22 114.0(13) C20 C19 C18 113.3(12) C18 C17 C16 110.8(12) C34 C35 C36 115.2(12) O2' C2' C1' 108.5(11) O2' C2' C3' 114.4(12) C1' C2' C3' 100.0(13) C42 C43 C44 113.8(15) C8 C7 C5 131.1(18) C8 C7 S1 108.4(14) C5 C7 S1 120.4(17) C26 C25 C24 116.3(15) C29 C28 C27 116.8(17) C25 C24 C23 114.8(14) O3' C3' C4' 114.2(13) O3' C3' C2' 108.1(12) C4' C3' C2' 99.9(13) C6 C5 C7 124.0(16) C6 C5 C4 114.4(15) C7 C5 C4 121.3(19) C13 C14 C9 120(2) C13 C14 S1 126.9(17) C9 C14 S1 111.8(14) O4 C4 N3 122.0(17) O4 C4 C5 121.6(17) N3 C4 C5 116.2(19) C14 C13 C12 119(2) C10 C9 C14 120(2) C10 C9 C8 131(2) C14 C9 C8 108.6(19) O5' C5' C4' 111.9(14) C13 C12 C11 118(2) C40 C41 C42 115.4(14) C7 C8 C9 118(2) C28 C29 C30 118(2) C15 O2' C2' 119.1(11) C1' O4' C4' 108.7(11) C31 O3' C3' 116.1(12) C10 C11 C12 122(2) C11 C10 C9 119(3) C2S C1S C6S 120.0 C3S C2S C1S 120.0 C4S C3S C2S 120.0 C3S C4S C5S 120.0 C4S C5S C6S 120.0 C5S C6S C1S 120.0 C2S' C1S' C6S' 120.0 C1S' C2S' C3S' 120.0 C2S' C3S' C4S' 120.0 C5S' C4S' C3S' 120.0 C4S' C5S' C6S' 120.0 C5S' C6S' C1S' 120.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 C14 1.708(19) S1 C7 1.752(19) O2 C2 1.165(18) O15 C15 1.22(2) O6 C31 1.178(18) O4 C4 1.25(2) N1 C6 1.36(2) N1 C2 1.38(2) N1 C1' 1.45(2) N3 C4 1.31(2) N3 C2 1.41(2) C36 C37 1.50(2) C36 C35 1.52(2) C21 C20 1.50(2) C21 C22 1.52(2) C44 C45 1.49(2) C44 C43 1.50(2) C27 C28 1.48(2) C27 C26 1.51(2) C32 C31 1.49(2) C32 C33 1.51(2) C37 C38 1.49(2) C38 C39 1.51(2) C4' C3' 1.476(19) C4' C5' 1.49(2) C4' O4' 1.487(18) C20 C19 1.51(2) C22 C23 1.50(2) C16 C15 1.48(2) C16 C17 1.52(2) C31 O3' 1.34(2) C6 C5 1.35(2) C18 C17 1.50(2) C18 C19 1.53(2) C40 C41 1.49(2) C40 C39 1.50(2) C15 O2' 1.33(2) C45 C46 1.47(2) C26 C25 1.48(2) C42 C43 1.50(2) C42 C41 1.53(2) C34 C35 1.49(2) C34 C33 1.52(2) C1' O4' 1.394(17) C1' C2' 1.482(19) C23 C24 1.50(2) C2' O2' 1.428(16) C2' C3' 1.58(2) C7 C8 1.35(3) C7 C5 1.39(2) C25 C24 1.49(2) C28 C29 1.48(3) C3' O3' 1.395(18) C5 C4 1.50(2) C14 C13 1.38(2) C14 C9 1.42(3) C13 C12 1.38(3) C9 C10 1.38(3) C9 C8 1.43(2) C5' O5' 1.46(2) C12 C11 1.44(4) C29 C30 1.49(3) C11 C10 1.34(3) C1S C2S 1.3900 C1S C6S 1.3900 C2S C3S 1.3900 C3S C4S 1.3900 C4S C5S 1.3900 C5S C6S 1.3900 C1S' C2S' 1.3900 C1S' C6S' 1.3900 C2S' C3S' 1.3900 C3S' C4S' 1.3900 C4S' C5S' 1.3900 C5S' C6S' 1.3900