#------------------------------------------------------------------------------ #$Date: 2019-11-30 03:28:04 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244817 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125637.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_7125637 loop_ _publ_author_name 'Ji, Jiecheng' 'Li, Yizhou' 'Xiao, Chao' 'Cheng, Guo' 'Luo, Kui' 'Gong, Qi Yong' 'Zhou, Dayang' 'Chruma, Jason Joseph' 'wu, wanhua' 'Yang, Cheng' _publ_section_title ; Supramolecular Enantiomeric and Structural Differentiation of Amino Acid Derivatives with Achiral Pillar[5]arene Homologs ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC08541F _journal_year 2019 _chemical_formula_moiety 'C105 H170 O10, C6 H4 N2' _chemical_formula_sum 'C111 H174 N2 O10' _chemical_formula_weight 1696.51 _chemical_name_systematic H7-1 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-05-12 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _audit_update_record ; 2018-11-21 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 67.441(4) _cell_angle_beta 75.269(4) _cell_angle_gamma 83.834(3) _cell_formula_units_Z 2 _cell_length_a 12.9813(5) _cell_length_b 20.4770(8) _cell_length_c 22.1377(9) _cell_measurement_reflns_used 9904 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 73.7050 _cell_measurement_theta_min 3.7700 _cell_volume 5255.4(4) _computing_cell_refinement 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2684 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 1.00 77.00 1.00 1.00 -- 39.71 -99.00 120.00 76 2 \w 72.00 121.00 1.00 6.00 -- 108.73-125.00 30.00 49 3 \w 44.00 103.00 1.00 6.00 -- 108.73 -94.00-120.00 59 4 \w 92.00 121.00 1.00 6.00 -- 108.73-125.00-150.00 29 5 \w 40.00 139.00 1.00 6.00 -- 108.73 -30.00 0.00 99 6 \w 96.00 123.00 1.00 6.00 -- 108.73 45.00-120.00 27 7 \w 141.00 176.00 1.00 6.00 -- 108.73 125.00 -60.00 35 8 \w 108.00 135.00 1.00 6.00 -- 108.73 125.00 -60.00 27 9 \w 83.00 171.00 1.00 6.00 -- 108.73 61.00 30.00 88 10 \w 36.00 138.00 1.00 6.00 -- 108.73 -61.00-120.00 102 11 \w 33.00 83.00 1.00 1.00 -- 39.71-125.00 -90.00 50 12 \w 35.00 62.00 1.00 6.00 -- 108.73-125.00-150.00 27 13 \w 28.00 170.00 1.00 6.00 -- 108.73 -15.00-150.00 142 14 \w 34.00 106.00 1.00 6.00 -- 108.73 -45.00 120.00 72 15 \w 30.00 130.00 1.00 6.00 -- 108.73 -77.00 30.00 100 16 \w -49.00 -12.00 1.00 1.00 -- -39.71 125.00 0.00 37 17 \w -81.00 -5.00 1.00 1.00 -- -39.71 125.00 -60.00 76 18 \w -115.00 -33.00 1.00 1.00 -- -39.71 -37.00 150.00 82 19 \w -117.00 -4.00 1.00 1.00 -- -39.71 -19.00-150.00 113 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0656127000 _diffrn_orient_matrix_UB_12 0.0083172000 _diffrn_orient_matrix_UB_13 -0.0710606000 _diffrn_orient_matrix_UB_21 -0.0653654000 _diffrn_orient_matrix_UB_22 0.0667148000 _diffrn_orient_matrix_UB_23 -0.0302834000 _diffrn_orient_matrix_UB_31 0.0805089000 _diffrn_orient_matrix_UB_32 0.0460180000 _diffrn_orient_matrix_UB_33 0.0059198000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0474 _diffrn_reflns_av_unetI/netI 0.0721 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 36494 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.316 _diffrn_reflns_theta_min 3.521 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.513 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64813 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.072 _exptl_crystal_description block _exptl_crystal_F_000 1868 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.521 _refine_diff_density_min -0.593 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1118 _refine_ls_number_reflns 20670 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.1254 _refine_ls_R_factor_gt 0.0903 _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^)+(0.0927P)^2^+11.0434P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2319 _refine_ls_wR_factor_ref 0.2612 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13945 _reflns_number_total 20670 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL h7-1_a.res in P-1 h7-1.res created by SHELXL-2016/6 at 13:42:21 on 12-May-2017 REM Old TITL h7-1_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.212, Rweak 0.010, Alpha 0.060, Orientation as input REM Formula found by SHELXT: C110 N3 O10 CELL 1.54184 12.9813 20.477 22.1377 67.441 75.269 83.834 ZERR 2 0.0005 0.0008 0.0009 0.004 0.004 0.003 LATT 1 SFAC C H N O UNIT 222 348 4 20 L.S. 20 PLAN 20 SIZE 0.12 0.1 0.08 BOND $H list 4 fmap 2 53 acta ABIN REM REM REM WGHT 0.092700 11.043400 FVAR 0.21364 O001 4 0.444183 0.109610 0.493728 11.00000 0.01254 0.02294 = 0.03403 -0.01363 -0.00017 0.00045 O002 4 0.579892 0.406496 0.572900 11.00000 0.01427 0.02478 = 0.03119 -0.00933 -0.00412 -0.00304 O003 4 0.353438 0.364636 0.442111 11.00000 0.02071 0.01803 = 0.03797 -0.01224 0.00090 -0.00077 O004 4 0.805062 0.200205 0.673414 11.00000 0.02137 0.02139 = 0.03317 -0.00653 0.00064 0.00044 O005 4 0.980046 0.423506 0.441688 11.00000 0.01621 0.02207 = 0.03685 -0.00633 0.00146 0.00155 O006 4 0.721241 0.498888 0.296262 11.00000 0.02092 0.03417 = 0.03016 -0.01088 -0.00317 -0.00351 O007 4 0.729490 -0.012665 0.627845 11.00000 0.02533 0.02957 = 0.03778 -0.01780 0.00348 -0.01024 O008 4 0.846456 0.059409 0.355217 11.00000 0.01537 0.02929 = 0.03674 -0.01241 0.00347 0.00114 O009 4 1.056689 0.170907 0.459358 11.00000 0.01574 0.03231 = 0.03800 -0.01637 0.00032 -0.01012 O00A 4 0.630757 0.276587 0.251815 11.00000 0.03000 0.02889 = 0.03362 -0.01535 0.00656 -0.00816 C00B 1 0.543574 0.095191 0.459948 11.00000 0.01080 0.01713 = 0.03968 -0.01615 -0.00348 -0.00089 C00C 1 0.753095 0.478813 0.406233 11.00000 0.00974 0.01942 = 0.03750 -0.01237 -0.00448 -0.00103 AFIX 43 H00C 2 0.822585 0.494886 0.386805 11.00000 -1.20000 AFIX 0 C00D 1 0.687780 0.479185 0.364653 11.00000 0.01958 0.01900 = 0.03159 -0.01047 -0.00490 -0.00051 C00E 1 0.611244 0.431488 0.504203 11.00000 0.01332 0.01588 = 0.03129 -0.00984 -0.00418 0.00096 C00F 1 0.938497 0.242977 0.572654 11.00000 0.01386 0.02025 = 0.03408 -0.01099 -0.00676 -0.00077 C00G 1 0.849699 0.034194 0.522549 11.00000 0.01083 0.02166 = 0.03888 -0.01388 -0.00414 -0.00071 C00H 1 0.744796 0.072411 0.387805 11.00000 0.01274 0.02095 = 0.03751 -0.01523 -0.00031 -0.00241 C00I 1 0.717357 0.455253 0.475350 11.00000 0.01127 0.01427 = 0.03677 -0.01083 -0.00534 0.00085 C00J 1 0.544500 0.435371 0.462282 11.00000 0.01087 0.01667 = 0.03562 -0.01002 -0.00392 -0.00197 AFIX 43 H00J 2 0.473807 0.421873 0.481406 11.00000 -1.20000 AFIX 0 C00K 1 0.938005 0.366209 0.497990 11.00000 0.01178 0.02136 = 0.03134 -0.00851 -0.00485 -0.00085 C00L 1 0.932651 0.079521 0.479300 11.00000 0.00945 0.02745 = 0.03454 -0.01413 -0.00049 -0.00154 AFIX 43 H00L 2 0.958895 0.080218 0.435862 11.00000 -1.20000 AFIX 0 C00M 1 0.580854 0.458787 0.393013 11.00000 0.01432 0.01559 = 0.03479 -0.01103 -0.00540 -0.00226 C00N 1 0.790369 0.450805 0.520529 11.00000 0.01651 0.01930 = 0.03348 -0.01051 -0.00477 -0.00088 AFIX 23 H00A 2 0.843288 0.487688 0.497158 11.00000 -1.20000 H00B 2 0.749175 0.458153 0.560642 11.00000 -1.20000 AFIX 0 C00O 1 0.940521 0.122056 0.565586 11.00000 0.01013 0.02235 = 0.03948 -0.01214 -0.00785 0.00039 C00P 1 0.497227 0.389059 0.347103 11.00000 0.01821 0.01875 = 0.03218 -0.00996 -0.00683 -0.00219 C00Q 1 0.976461 0.123661 0.500516 11.00000 0.00551 0.02434 = 0.04113 -0.01342 -0.00402 -0.00208 C00R 1 0.717912 0.038593 0.457042 11.00000 0.01105 0.02166 = 0.04033 -0.01711 -0.00388 -0.00264 C00S 1 0.846946 0.256507 0.615616 11.00000 0.01466 0.01995 = 0.03000 -0.00755 -0.00394 -0.00189 C00T 1 0.568962 0.127743 0.390177 11.00000 0.01384 0.01739 = 0.03988 -0.01604 -0.00449 -0.00161 C00U 1 0.564104 0.300299 0.298664 11.00000 0.01727 0.02346 = 0.02847 -0.00968 0.00115 -0.00406 C00V 1 0.983701 0.298543 0.513976 11.00000 0.01476 0.02518 = 0.03319 -0.01242 -0.00468 0.00073 AFIX 43 H00V 2 1.045084 0.290403 0.485129 11.00000 -1.20000 AFIX 0 C00W 1 0.492028 0.250752 0.349603 11.00000 0.01561 0.01936 = 0.03195 -0.01144 -0.00327 -0.00032 C00X 1 0.812674 0.033045 0.587131 11.00000 0.01454 0.02200 = 0.03744 -0.01140 -0.00350 -0.00372 C00Y 1 0.858146 0.075868 0.609211 11.00000 0.01493 0.02307 = 0.03467 -0.01214 -0.00438 -0.00123 AFIX 43 H00Y 2 0.833622 0.073756 0.653210 11.00000 -1.20000 AFIX 0 C00Z 1 0.670352 0.116084 0.354113 11.00000 0.01372 0.02254 = 0.03247 -0.01280 0.00018 -0.00345 AFIX 43 H00Z 2 0.688190 0.137547 0.307474 11.00000 -1.20000 AFIX 0 C010 1 0.422099 0.272159 0.397644 11.00000 0.01438 0.01877 = 0.03281 -0.00973 -0.00206 -0.00205 AFIX 43 H010 2 0.373244 0.239980 0.431342 11.00000 -1.20000 AFIX 0 C011 1 0.801028 0.323869 0.599231 11.00000 0.01334 0.02366 = 0.03077 -0.01202 -0.00277 -0.00071 AFIX 43 H011 2 0.739738 0.332081 0.628102 11.00000 -1.20000 AFIX 0 C012 1 0.423062 0.340140 0.396789 11.00000 0.01312 0.01947 = 0.03258 -0.01123 -0.00349 -0.00014 C013 1 0.507207 0.461223 0.348817 11.00000 0.01985 0.01833 = 0.03268 -0.00900 -0.00618 -0.00148 AFIX 23 H01A 2 0.437333 0.477973 0.365837 11.00000 -1.20000 H01B 2 0.534696 0.494300 0.303504 11.00000 -1.20000 AFIX 0 C014 1 0.474978 0.377750 0.603192 11.00000 0.01297 0.02105 = 0.03460 -0.01207 -0.00143 -0.00257 AFIX 23 H01C 2 0.467925 0.338160 0.590774 11.00000 -1.20000 H01D 2 0.422280 0.413450 0.587569 11.00000 -1.20000 AFIX 0 C015 1 0.845465 0.379220 0.540223 11.00000 0.01333 0.02015 = 0.03364 -0.01053 -0.00683 -0.00091 C016 1 0.617030 0.050251 0.492898 11.00000 0.01356 0.02152 = 0.03186 -0.01290 -0.00244 -0.00293 AFIX 43 H016 2 0.598684 0.027678 0.539426 11.00000 -1.20000 AFIX 0 C017 1 0.421654 0.077533 0.565186 11.00000 0.01264 0.02291 = 0.03622 -0.01511 -0.00295 -0.00005 AFIX 23 H01E 2 0.474634 0.091609 0.581696 11.00000 -1.20000 H01F 2 0.425255 0.026489 0.578698 11.00000 -1.20000 AFIX 0 C018 1 0.168458 0.294226 0.612279 11.00000 0.01467 0.02368 = 0.03619 -0.01409 -0.00379 -0.00095 AFIX 23 H01G 2 0.139448 0.258294 0.602973 11.00000 -1.20000 H01H 2 0.220215 0.271318 0.638923 11.00000 -1.20000 AFIX 0 C019 1 0.566593 0.368219 0.298087 11.00000 0.02025 0.02268 = 0.02994 -0.00785 -0.00365 -0.00467 AFIX 43 H019 2 0.615438 0.400396 0.264378 11.00000 -1.20000 AFIX 0 C01A 1 0.225783 0.349084 0.545529 11.00000 0.01860 0.02061 = 0.03624 -0.01300 -0.00245 -0.00143 AFIX 23 H01I 2 0.173810 0.379070 0.522347 11.00000 -1.20000 H01J 2 0.269353 0.378744 0.554073 11.00000 -1.20000 AFIX 0 C01B 1 0.295002 0.312209 0.502131 11.00000 0.01344 0.01923 = 0.03408 -0.01018 0.00126 0.00001 AFIX 23 H01K 2 0.343939 0.279764 0.526312 11.00000 -1.20000 H01L 2 0.251139 0.285334 0.490613 11.00000 -1.20000 AFIX 0 C01C 1 0.022088 0.266547 0.717749 11.00000 0.02147 0.03197 = 0.03336 -0.01520 -0.00307 -0.00378 AFIX 23 H01M 2 -0.001622 0.230661 0.705906 11.00000 -1.20000 H01N 2 0.072439 0.244346 0.745630 11.00000 -1.20000 AFIX 0 C01D 1 0.311836 0.099498 0.595662 11.00000 0.01639 0.02115 = 0.03720 -0.01402 -0.00224 0.00085 AFIX 23 H01O 2 0.258790 0.084875 0.579596 11.00000 -1.20000 H01P 2 0.307954 0.150589 0.581648 11.00000 -1.20000 AFIX 0 C01E 1 0.797338 -0.008190 0.495381 11.00000 0.01585 0.02384 = 0.03619 -0.01499 -0.00361 -0.00091 AFIX 23 H01Q 2 0.851194 -0.025677 0.465734 11.00000 -1.20000 H01R 2 0.761041 -0.048496 0.532275 11.00000 -1.20000 AFIX 0 C01F 1 0.490062 0.175758 0.352532 11.00000 0.01438 0.02341 = 0.03245 -0.01331 -0.00096 -0.00413 AFIX 23 H01S 2 0.506609 0.176209 0.307107 11.00000 -1.20000 H01T 2 0.418926 0.157038 0.374523 11.00000 -1.20000 AFIX 0 C01G 1 0.079138 0.324337 0.653443 11.00000 0.02051 0.02766 = 0.03594 -0.01694 -0.00177 -0.00188 AFIX 23 H01U 2 0.028226 0.348839 0.626620 11.00000 -1.20000 H01V 2 0.108071 0.358482 0.665109 11.00000 -1.20000 AFIX 0 C01H 1 0.988555 0.169407 0.589762 11.00000 0.01846 0.02292 = 0.03349 -0.01145 -0.00698 0.00013 AFIX 23 H01W 2 0.979615 0.147336 0.638127 11.00000 -1.20000 H01X 2 1.064367 0.173597 0.569540 11.00000 -1.20000 AFIX 0 C01I 1 1.096210 0.174245 0.391880 11.00000 0.01510 0.03214 = 0.03843 -0.01501 -0.00233 -0.00369 AFIX 23 H01Y 2 1.037764 0.180797 0.370091 11.00000 -1.20000 H 2 1.133573 0.130685 0.391582 11.00000 -1.20000 AFIX 0 C01J 1 0.457348 0.353681 0.678091 11.00000 0.01467 0.02269 = 0.03509 -0.01249 -0.00312 -0.00086 AFIX 23 H01Z 2 0.464423 0.393779 0.689781 11.00000 -1.20000 HA 2 0.511947 0.319187 0.692823 11.00000 -1.20000 AFIX 0 C01K 1 0.502982 -0.038213 0.778112 11.00000 0.02549 0.02930 = 0.03355 -0.01160 -0.00197 -0.00318 AFIX 23 H01 2 0.471238 0.008762 0.764911 11.00000 -1.20000 HB 2 0.547145 -0.041116 0.808444 11.00000 -1.20000 AFIX 0 C01L 1 0.706332 0.212688 0.714184 11.00000 0.02409 0.02260 = 0.03356 -0.00822 0.00278 -0.00292 AFIX 23 H0AA 2 0.653984 0.231197 0.687156 11.00000 -1.20000 HC 2 0.716074 0.247410 0.732130 11.00000 -1.20000 AFIX 0 C01M 1 0.288252 0.066151 0.671834 11.00000 0.01986 0.02863 = 0.03861 -0.01485 -0.00502 0.00166 AFIX 23 H1AA 2 0.300294 0.015520 0.684961 11.00000 -1.20000 HD 2 0.338170 0.084323 0.687401 11.00000 -1.20000 AFIX 0 C01N 1 1.074432 0.413956 0.395974 11.00000 0.01309 0.02642 = 0.03506 -0.00917 0.00153 -0.00020 AFIX 23 H2AA 2 1.058332 0.388472 0.370563 11.00000 -1.20000 HE 2 1.126781 0.386765 0.420495 11.00000 -1.20000 AFIX 0 C01O 1 0.321849 0.307899 0.790002 11.00000 0.01830 0.03035 = 0.03229 -0.00940 -0.00024 -0.00434 AFIX 23 H3AA 2 0.321553 0.352882 0.795144 11.00000 -1.20000 HF 2 0.377835 0.278664 0.809511 11.00000 -1.20000 AFIX 0 C01P 1 0.347439 0.320716 0.715341 11.00000 0.02125 0.02581 = 0.03249 -0.00848 -0.00229 -0.00662 AFIX 23 H4AA 2 0.293489 0.351861 0.695188 11.00000 -1.20000 HG 2 0.344899 0.276106 0.709997 11.00000 -1.20000 AFIX 0 C01Q 1 0.666166 0.001209 0.684830 11.00000 0.02726 0.02370 = 0.03040 -0.01134 0.00043 -0.00495 AFIX 23 H5AA 2 0.640945 0.049878 0.670953 11.00000 -1.20000 HH 2 0.708434 -0.006143 0.717319 11.00000 -1.20000 AFIX 0 C01R 1 0.832521 0.508258 0.266297 11.00000 0.02481 0.03559 = 0.03305 -0.01125 -0.00098 -0.00622 AFIX 23 H6AA 2 0.872902 0.469388 0.291671 11.00000 -1.20000 HI 2 0.855950 0.552039 0.265536 11.00000 -1.20000 AFIX 0 C01S 1 0.887010 0.106314 0.287887 11.00000 0.02248 0.03269 = 0.03574 -0.01461 0.00137 0.00107 AFIX 23 H7AA 2 0.877498 0.155015 0.284874 11.00000 -1.20000 HJ 2 0.849694 0.099917 0.257779 11.00000 -1.20000 AFIX 0 C01T 1 0.175844 0.079312 0.706914 11.00000 0.02541 0.02575 = 0.03516 -0.01233 -0.00121 0.00341 AFIX 23 H8AA 2 0.125622 0.059791 0.692692 11.00000 -1.20000 HK 2 0.162793 0.129897 0.693159 11.00000 -1.20000 AFIX 0 C01U 1 1.379093 0.542753 0.208316 11.00000 0.02206 0.03350 = 0.03351 -0.00914 -0.00246 -0.00359 AFIX 23 H9AA 2 1.356376 0.533183 0.174053 11.00000 -1.20000 HL 2 1.421430 0.502559 0.229788 11.00000 -1.20000 AFIX 0 C01V 1 1.117962 0.486239 0.348811 11.00000 0.01792 0.02699 = 0.03605 -0.00760 -0.00059 -0.00250 AFIX 23 H0BA 2 1.064652 0.513145 0.325008 11.00000 -1.20000 HM 2 1.132943 0.511432 0.374793 11.00000 -1.20000 AFIX 0 C01W 1 0.573005 -0.048312 0.715961 11.00000 0.02655 0.02637 = 0.03251 -0.00986 -0.00161 -0.00554 AFIX 23 H1BA 2 0.599166 -0.096749 0.728074 11.00000 -1.20000 HN 2 0.530863 -0.040072 0.683225 11.00000 -1.20000 AFIX 0 C01X 1 0.414461 -0.092507 0.815517 11.00000 0.02547 0.03341 = 0.03541 -0.01128 -0.00069 -0.00411 AFIX 23 H2BA 2 0.364393 -0.085140 0.787535 11.00000 -1.20000 HO 2 0.445091 -0.139536 0.823193 11.00000 -1.20000 AFIX 0 C01Y 1 0.667093 0.144112 0.771393 11.00000 0.03108 0.02214 = 0.03266 -0.00686 0.00312 -0.00386 AFIX 23 H3BA 2 0.716340 0.128006 0.800734 11.00000 -1.20000 HP 2 0.664115 0.108102 0.753475 11.00000 -1.20000 AFIX 0 C01Z 1 1.177592 0.125928 0.179344 11.00000 0.02305 0.03467 = 0.03912 -0.01368 0.00249 -0.00039 AFIX 23 H4BA 2 1.187208 0.080031 0.175282 11.00000 -1.20000 HQ 2 1.210751 0.123872 0.214676 11.00000 -1.20000 AFIX 0 C020 1 0.708647 0.324493 0.200779 11.00000 0.02328 0.03829 = 0.03210 -0.00842 0.00286 -0.00977 AFIX 23 H02A 2 0.756739 0.338225 0.220852 11.00000 -1.20000 H02B 2 0.674310 0.366739 0.174971 11.00000 -1.20000 AFIX 0 C021 1 1.005191 0.088949 0.268730 11.00000 0.02371 0.03001 = 0.03914 -0.01476 0.00392 -0.00043 AFIX 23 H02C 2 1.040066 0.090669 0.301983 11.00000 -1.20000 H02D 2 1.013272 0.041322 0.268683 11.00000 -1.20000 AFIX 0 C022 1 1.170959 0.235828 0.355378 11.00000 0.02108 0.04113 = 0.04025 -0.01773 -0.00178 -0.01192 AFIX 23 H02E 2 1.223796 0.231089 0.380935 11.00000 -1.20000 H02F 2 1.130912 0.279134 0.353342 11.00000 -1.20000 AFIX 0 C023 1 1.218717 0.480672 0.298415 11.00000 0.01957 0.03055 = 0.03669 -0.00847 0.00110 -0.00236 AFIX 23 H02G 2 1.200061 0.465653 0.266024 11.00000 -1.20000 H02H 2 1.264526 0.444390 0.321845 11.00000 -1.20000 AFIX 0 C024 1 1.280867 0.549274 0.260645 11.00000 0.02260 0.02931 = 0.03814 -0.00809 -0.00003 -0.00367 AFIX 23 H02I 2 1.234530 0.586187 0.238536 11.00000 -1.20000 H02J 2 1.302656 0.563304 0.292671 11.00000 -1.20000 AFIX 0 C025 1 0.156246 0.046918 0.783015 11.00000 0.03382 0.04104 = 0.03624 -0.01370 -0.00105 0.00197 AFIX 23 H02K 2 0.206203 0.066974 0.796963 11.00000 -1.20000 H02L 2 0.170910 -0.003480 0.796403 11.00000 -1.20000 AFIX 0 C026 1 0.215001 0.272091 0.828915 11.00000 0.02705 0.03347 = 0.03432 -0.00924 -0.00027 -0.00714 AFIX 23 H02M 2 0.159199 0.300474 0.808521 11.00000 -1.20000 H02N 2 0.216135 0.226336 0.825171 11.00000 -1.20000 AFIX 0 C027 1 0.518152 0.092690 0.875949 11.00000 0.03659 0.02856 = 0.03759 -0.00912 0.00412 -0.00303 AFIX 23 H02O 2 0.523350 0.050309 0.865658 11.00000 -1.20000 H02P 2 0.564742 0.086252 0.905851 11.00000 -1.20000 AFIX 0 C028 1 1.227604 0.241952 0.284662 11.00000 0.02311 0.04318 = 0.04439 -0.02004 -0.00033 -0.00502 AFIX 23 H02Q 2 1.175803 0.238671 0.261190 11.00000 -1.20000 H02R 2 1.277573 0.202787 0.286806 11.00000 -1.20000 AFIX 0 C029 1 1.058417 0.140690 0.199680 11.00000 0.02383 0.03801 = 0.03646 -0.01255 0.00247 0.00035 AFIX 23 H02S 2 1.048409 0.188334 0.199643 11.00000 -1.20000 H02T 2 1.023999 0.138200 0.166536 11.00000 -1.20000 AFIX 0 C02A 1 1.449039 0.607997 0.174427 11.00000 0.02781 0.04141 = 0.03561 -0.00894 -0.00080 -0.01147 AFIX 23 H02U 2 1.467641 0.619983 0.208647 11.00000 -1.20000 H02V 2 1.409084 0.647491 0.149482 11.00000 -1.20000 AFIX 0 C02B 1 -0.073227 0.293266 0.758435 11.00000 0.02942 0.04735 = 0.04045 -0.02286 0.00211 -0.00364 AFIX 23 H02W 2 -0.123493 0.316048 0.730628 11.00000 -1.20000 H02X 2 -0.049715 0.328359 0.771367 11.00000 -1.20000 AFIX 0 C02C 1 0.354814 -0.088379 0.882576 11.00000 0.03326 0.03609 = 0.03869 -0.01274 0.00227 -0.00413 AFIX 23 H02Y 2 0.324534 -0.041234 0.874664 11.00000 -1.20000 HR 2 0.405252 -0.095482 0.910266 11.00000 -1.20000 AFIX 0 C02D 1 0.188454 0.261807 0.902859 11.00000 0.02675 0.04376 = 0.03457 -0.00791 0.00119 -0.00608 AFIX 23 H02Z 2 0.185418 0.307636 0.906694 11.00000 -1.20000 HS 2 0.245027 0.234376 0.923081 11.00000 -1.20000 AFIX 0 C02E 1 0.848975 0.510376 0.195548 11.00000 0.02846 0.04590 = 0.03593 -0.01737 -0.00044 -0.00842 AFIX 23 H02 2 0.816970 0.553453 0.169185 11.00000 -1.20000 HT 2 0.812609 0.470708 0.196854 11.00000 -1.20000 AFIX 0 C02F 1 0.556981 0.154922 0.811366 11.00000 0.03808 0.02929 = 0.03769 -0.00656 0.00681 -0.00429 AFIX 23 H5BA 2 0.558164 0.196409 0.822218 11.00000 -1.20000 HU 2 0.506538 0.164197 0.783288 11.00000 -1.20000 AFIX 0 C02G 1 1.353000 0.168305 0.094463 11.00000 0.02394 0.05294 = 0.04742 -0.01603 0.00120 -0.00359 AFIX 23 H6BA 2 1.364944 0.122703 0.089825 11.00000 -1.20000 HV 2 1.383922 0.166301 0.130689 11.00000 -1.20000 AFIX 0 C02H 1 1.233979 0.181656 0.113018 11.00000 0.02673 0.04371 = 0.03964 -0.01130 -0.00019 -0.00203 AFIX 23 H7BA 2 1.202788 0.182389 0.077323 11.00000 -1.20000 HW 2 1.222051 0.227825 0.116433 11.00000 -1.20000 AFIX 0 C02I 1 0.404849 0.100904 0.912135 11.00000 0.03605 0.03690 = 0.04277 -0.00914 0.00709 -0.00344 AFIX 23 H8BA 2 0.357638 0.102126 0.884063 11.00000 -1.20000 HX 2 0.397861 0.145986 0.917784 11.00000 -1.20000 AFIX 0 C02J 1 1.287344 0.311293 0.245231 11.00000 0.03000 0.05202 = 0.04052 -0.01554 -0.00107 -0.01583 AFIX 23 H9BA 2 1.235269 0.349401 0.236422 11.00000 -1.20000 HY 2 1.327307 0.318645 0.273591 11.00000 -1.20000 AFIX 0 C02K 1 0.368712 0.043042 0.980387 11.00000 0.04867 0.04101 = 0.04043 -0.01119 0.00664 -0.00442 AFIX 23 H0CA 2 0.378962 -0.002233 0.975041 11.00000 -1.20000 HZ 2 0.413782 0.043334 1.009150 11.00000 -1.20000 AFIX 0 C02L 1 0.082428 0.224203 0.941803 11.00000 0.03392 0.04891 = 0.03991 -0.00671 0.00491 -0.00642 AFIX 137 H1CA 2 0.025482 0.252488 0.923794 11.00000 -1.50000 H5DA 2 0.070900 0.217463 0.988384 11.00000 -1.50000 H6DA 2 0.084441 0.179085 0.937641 11.00000 -1.50000 AFIX 0 C02M 1 -0.129252 0.233578 0.821705 11.00000 0.03774 0.05864 = 0.04093 -0.01899 0.00598 -0.00720 AFIX 137 H2CA 2 -0.146970 0.196701 0.809499 11.00000 -1.50000 H7DA 2 -0.193174 0.251686 0.843236 11.00000 -1.50000 H8DA 2 -0.082744 0.214920 0.852052 11.00000 -1.50000 AFIX 0 C02N 1 0.043748 0.057989 0.820130 11.00000 0.04268 0.05100 = 0.04404 -0.01684 0.00952 0.00113 AFIX 23 H3CA 2 0.027048 0.108194 0.804764 11.00000 -1.20000 H9DA 2 -0.006125 0.034987 0.808867 11.00000 -1.20000 AFIX 0 C02O 1 1.142738 0.570704 0.103466 11.00000 0.03618 0.07257 = 0.03932 -0.02035 -0.00272 -0.00769 AFIX 23 H4CA 2 1.182926 0.530699 0.127477 11.00000 -1.20000 H0EA 2 1.138401 0.565526 0.062430 11.00000 -1.20000 AFIX 0 C02P 1 0.265822 -0.142091 0.921302 11.00000 0.04044 0.04666 = 0.04418 -0.01227 0.00469 -0.01051 AFIX 23 H5CA 2 0.212638 -0.133034 0.895107 11.00000 -1.20000 H1EA 2 0.294974 -0.189144 0.926887 11.00000 -1.20000 AFIX 0 C02Q 1 0.769377 0.286122 0.155767 11.00000 0.04013 0.05616 = 0.03451 -0.01004 0.01030 0.00780 AFIX 23 H6CA 2 0.804740 0.245067 0.182480 11.00000 -1.20000 H2EA 2 0.718709 0.269251 0.139687 11.00000 -1.20000 AFIX 0 C02R 1 1.550882 0.596842 0.126674 11.00000 0.02593 0.06522 = 0.04157 -0.01591 0.00671 -0.01440 AFIX 137 H7CA 2 1.532917 0.584760 0.092800 11.00000 -1.50000 H3EA 2 1.592307 0.559194 0.151494 11.00000 -1.50000 H4EA 2 1.591512 0.639551 0.105676 11.00000 -1.50000 AFIX 0 C02S 1 0.967586 0.507466 0.160503 11.00000 0.04834 0.04921 = 0.04239 -0.01957 -0.00024 -0.00413 AFIX 23 H8CA 2 1.000207 0.465717 0.188354 11.00000 -1.20000 H5EA 2 0.972009 0.502390 0.118112 11.00000 -1.20000 AFIX 0 C02T 1 1.409640 0.225143 0.029123 11.00000 0.03299 0.07348 = 0.04879 -0.01532 0.00488 -0.01236 AFIX 137 H9CA 2 1.381920 0.225808 -0.007393 11.00000 -1.50000 H6EA 2 1.484652 0.214810 0.020488 11.00000 -1.50000 H7EA 2 1.397905 0.270491 0.033258 11.00000 -1.50000 AFIX 0 N02U 3 0.509204 0.190896 0.638022 11.00000 0.12716 0.06663 = 0.14246 -0.06616 -0.06743 0.00630 C02V 1 1.030023 0.570650 0.147121 11.00000 0.04636 0.04825 = 0.04915 -0.01806 -0.00275 -0.00718 AFIX 23 H0DA 2 1.035032 0.571917 0.189635 11.00000 -1.20000 H8EA 2 0.992364 0.613070 0.124726 11.00000 -1.20000 AFIX 0 C02W 1 0.254062 0.049345 1.015096 11.00000 0.04485 0.05643 = 0.05057 -0.01223 0.01045 -0.01253 AFIX 137 H1DA 2 0.208249 0.044589 0.989167 11.00000 -1.50000 H9EA 2 0.242153 0.094714 1.019178 11.00000 -1.50000 H0FA 2 0.238817 0.012744 1.059033 11.00000 -1.50000 AFIX 0 C02X 1 1.362110 0.317211 0.180182 11.00000 0.04463 0.06824 = 0.05040 -0.02225 0.00772 -0.01368 AFIX 23 H2DA 2 1.322951 0.309539 0.151588 11.00000 -1.20000 H1FA 2 1.415671 0.280045 0.188640 11.00000 -1.20000 AFIX 0 C02Y 1 1.200150 0.638315 0.085924 11.00000 0.04757 0.05891 = 0.06241 -0.01644 -0.02117 -0.00181 AFIX 23 H3DA 2 1.155423 0.678237 0.066908 11.00000 -1.20000 H2FA 2 1.210833 0.640631 0.126857 11.00000 -1.20000 AFIX 0 C02Z 1 1.128426 0.395060 0.055963 11.00000 0.04962 0.05583 = 0.07487 -0.02747 0.00130 0.00932 AFIX 23 H4DA 2 1.160006 0.350727 0.080405 11.00000 -1.20000 H3FA 2 1.106135 0.421015 0.085780 11.00000 -1.20000 AFIX 0 C030 1 0.212467 -0.139971 0.989911 11.00000 0.06316 0.06042 = 0.04523 -0.01280 0.01942 -0.01606 AFIX 137 H03A 2 0.181340 -0.093998 0.984719 11.00000 -1.50000 H03B 2 0.264439 -0.149531 1.016382 11.00000 -1.50000 H03C 2 0.157830 -0.175041 1.012083 11.00000 -1.50000 AFIX 0 C031 1 0.565861 0.201739 0.590040 11.00000 0.18936 0.03799 = 0.11891 -0.04035 -0.07406 -0.00718 C032 1 0.905370 0.310749 0.319979 11.00000 0.08676 0.07435 = 0.11380 -0.04773 -0.05104 0.02535 C033 1 1.305303 0.644709 0.037371 11.00000 0.05237 0.08668 = 0.05639 0.00463 -0.01608 -0.02750 AFIX 137 H03D 2 1.294831 0.647502 -0.004953 11.00000 -1.50000 H03E 2 1.348759 0.604074 0.054650 11.00000 -1.50000 H03F 2 1.340070 0.686670 0.031132 11.00000 -1.50000 AFIX 0 C034 1 1.418504 0.389039 0.142261 11.00000 0.06604 0.06707 = 0.05541 -0.01721 0.00147 -0.02164 AFIX 23 H03G 2 1.364810 0.425812 0.132012 11.00000 -1.20000 H03H 2 1.454161 0.397724 0.171976 11.00000 -1.20000 AFIX 0 C035 1 0.028835 0.029350 0.895894 11.00000 0.05489 0.10027 = 0.04896 -0.03067 0.01410 -0.00720 AFIX 137 H03I 2 0.079784 0.050503 0.907393 11.00000 -1.50000 H03J 2 0.039188 -0.021024 0.911984 11.00000 -1.50000 H03K 2 -0.041910 0.040440 0.916275 11.00000 -1.50000 AFIX 0 N036 3 0.957398 0.313203 0.272294 11.00000 0.12183 0.10102 = 0.11220 -0.02206 -0.05616 0.02233 C037 1 0.851697 0.330223 0.095760 11.00000 0.04411 0.08315 = 0.06001 0.00913 0.01830 0.01037 AFIX 23 H03L 2 0.868736 0.307148 0.063431 11.00000 -1.20000 H03M 2 0.819172 0.375599 0.074862 11.00000 -1.20000 AFIX 0 C038 1 0.946038 0.342744 0.107155 11.00000 0.07884 0.05552 = 0.07340 -0.01107 -0.01170 -0.01086 AFIX 23 H03N 2 0.974629 0.298236 0.133689 11.00000 -1.20000 H03O 2 0.931730 0.372953 0.133105 11.00000 -1.20000 AFIX 0 C039 1 1.212116 0.436770 -0.003116 11.00000 0.04028 0.10790 = 0.12221 -0.07440 0.02599 -0.02524 AFIX 137 H03P 2 1.238670 0.410211 -0.031512 11.00000 -1.50000 H03Q 2 1.269510 0.446187 0.012382 11.00000 -1.50000 H03R 2 1.181849 0.480666 -0.028112 11.00000 -1.50000 AFIX 0 C03A 1 1.033103 0.379271 0.039409 11.00000 0.03767 0.08128 = 0.10282 0.01604 -0.01073 -0.01639 AFIX 23 H03S 2 1.052264 0.347891 0.014676 11.00000 -1.20000 H03T 2 1.004083 0.422649 0.011328 11.00000 -1.20000 AFIX 0 C03B 1 1.495393 0.395134 0.080710 11.00000 0.07786 0.09963 = 0.06946 -0.02976 0.00621 -0.02586 AFIX 137 H03U 2 1.460163 0.390655 0.049277 11.00000 -1.50000 H03V 2 1.548306 0.358395 0.089855 11.00000 -1.50000 H03W 2 1.528977 0.440415 0.061960 11.00000 -1.50000 AFIX 0 C03C 1 0.756720 0.255682 0.415866 11.00000 0.17684 0.09498 = 0.13246 -0.03416 -0.01792 0.00852 AFIX 43 H03X 2 0.763783 0.219683 0.399198 11.00000 -1.20000 AFIX 0 C03D 1 0.683701 0.215988 0.522361 11.00000 0.11238 0.29660 = 0.33487 -0.26445 -0.15710 0.12619 AFIX 43 H03Y 2 0.754136 0.200822 0.520824 11.00000 -1.20000 AFIX 0 C03E 1 0.832692 0.303993 0.385668 11.00000 0.19710 0.12621 = 0.24721 -0.13151 -0.03491 -0.05488 AFIX 43 H03Z 2 0.840531 0.334465 0.406320 11.00000 -1.20000 AFIX 0 C03F 1 0.641946 0.248808 0.484117 11.00000 0.42192 0.14037 = 0.34620 -0.14560 -0.30577 0.19679 AFIX 43 H03 2 0.572762 0.266711 0.485886 11.00000 -1.20000 AFIX 0 HKLF 4 REM h7-1_a.res in P-1 REM R1 = 0.0903 for 13945 Fo > 4sig(Fo) and 0.1254 for all 20670 data REM 1118 parameters refined using 0 restraints END WGHT 0.0872 10.9700 REM Highest difference peak 1.521, deepest hole -0.593, 1-sigma level 0.068 Q1 1 0.9574 0.3196 0.0636 11.00000 0.05 1.52 Q2 1 1.0538 0.5186 0.1634 11.00000 0.05 0.81 Q3 1 0.5776 0.2375 0.5177 11.00000 0.05 0.76 Q4 1 0.7007 0.2612 0.4827 11.00000 0.05 0.74 Q5 1 0.9516 0.5614 0.1428 11.00000 0.05 0.69 Q6 1 0.8660 0.3581 0.1199 11.00000 0.05 0.62 Q7 1 0.6423 0.2016 0.5514 11.00000 0.05 0.59 Q8 1 1.3989 0.4008 0.0980 11.00000 0.05 0.54 Q9 1 0.8176 0.2556 0.3585 11.00000 0.05 0.48 Q10 1 0.7964 0.2417 0.3769 11.00000 0.05 0.47 Q11 1 0.6839 0.2401 0.4413 11.00000 0.05 0.47 Q12 1 1.4786 0.3622 0.1401 11.00000 0.05 0.42 Q13 1 1.0706 0.3571 0.0172 11.00000 0.05 0.39 Q14 1 0.8261 0.3227 0.1035 11.00000 0.05 0.36 Q15 1 1.3366 0.2922 0.1579 11.00000 0.05 0.36 Q16 1 1.0248 0.3962 0.0360 11.00000 0.05 0.36 Q17 1 0.4633 0.1241 0.4471 11.00000 0.05 0.35 Q18 1 0.5654 0.1774 0.6145 11.00000 0.05 0.33 Q19 1 0.8227 0.3352 0.3658 11.00000 0.05 0.32 Q20 1 0.9521 0.0955 0.2776 11.00000 0.05 0.32 REM The information below was added by Olex2. REM REM R1 = 0.0903 for 13945 Fo > 4sig(Fo) and 0.1254 for all 36494 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.52, deepest hole -0.59 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1254 REM R1_gt = 0.0903 REM wR_ref = 0.2612 REM GOOF = 1.008 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 36494 REM Reflections_gt = 13945 REM Parameters = n/a REM Hole = -0.59 REM Peak = 1.52 REM Flack = n/a ; _cod_data_source_file c9cc08541f2.cif _cod_data_source_block h7-1 _cod_database_code 7125637 _shelx_shelxl_version_number 2016/6 _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. ; _shelx_estimated_absorpt_t_max 0.960 _shelx_estimated_absorpt_t_min 0.941 _reflns_odcompleteness_completeness 99.81 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C00N(H00a,H00b), C013(H01a,H01b), C014(H01c,H01d), C017(H01e,H01f), C018(H01g, H01h), C01A(H01i,H01j), C01B(H01k,H01l), C01C(H01m,H01n), C01D(H01o,H01p), C01E(H01q,H01r), C01F(H01s,H01t), C01G(H01u,H01v), C01H(H01w,H01x), C01I(H01y, H), C01J(H01z,Ha), C01K(H01,Hb), C01L(H0aa,Hc), C01M(H1aa,Hd), C01N(H2aa,He), C01O(H3aa,Hf), C01P(H4aa,Hg), C01Q(H5aa,Hh), C01R(H6aa,Hi), C01S(H7aa,Hj), C01T(H8aa,Hk), C01U(H9aa,Hl), C01V(H0ba,Hm), C01W(H1ba,Hn), C01X(H2ba,Ho), C01Y(H3ba,Hp), C01Z(H4ba,Hq), C020(H02a,H02b), C021(H02c,H02d), C022(H02e, H02f), C023(H02g,H02h), C024(H02i,H02j), C025(H02k,H02l), C026(H02m,H02n), C027(H02o,H02p), C028(H02q,H02r), C029(H02s,H02t), C02A(H02u,H02v), C02B(H02w, H02x), C02C(H02y,Hr), C02D(H02z,Hs), C02E(H02,Ht), C02F(H5ba,Hu), C02G(H6ba, Hv), C02H(H7ba,Hw), C02I(H8ba,Hx), C02J(H9ba,Hy), C02K(H0ca,Hz), C02N(H3ca, H9da), C02O(H4ca,H0ea), C02P(H5ca,H1ea), C02Q(H6ca,H2ea), C02S(H8ca,H5ea), C02V(H0da,H8ea), C02X(H2da,H1fa), C02Y(H3da,H2fa), C02Z(H4da,H3fa), C034(H03g, H03h), C037(H03l,H03m), C038(H03n,H03o), C03A(H03s,H03t) 2.b Aromatic/amide H refined with riding coordinates: C00C(H00C), C00J(H00J), C00L(H00L), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C016(H016), C019(H019), C03C(H03x), C03D(H03y), C03E(H03z), C03F(H03) 2.c Idealised Me refined as rotating group: C02L(H1ca,H5da,H6da), C02M(H2ca,H7da,H8da), C02R(H7ca,H3ea,H4ea), C02T(H9ca, H6ea,H7ea), C02W(H1da,H9ea,H0fa), C030(H03a,H03b,H03c), C033(H03d,H03e,H03f), C035(H03i,H03j,H03k), C039(H03p,H03q,H03r), C03B(H03u,H03v,H03w) ; _shelx_fab_file ; -15 -4 1 -0.3457 -0.0007 -15 -4 2 -0.5295 -0.0009 -15 -3 1 0.2211 -0.0024 -15 -2 1 0.6182 0.0027 -15 -2 2 0.6247 0.0020 -15 -2 3 0.2933 -0.0010 -15 -1 1 0.0196 0.0036 -15 -1 2 0.4096 0.0055 -15 -1 3 0.5636 0.0057 -15 0 1 -0.6529 -0.0029 -15 0 2 -0.4279 -0.0004 -15 0 3 -0.0973 0.0032 -15 1 1 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0.2165 -0.0085 0 8 5 0.3223 -0.0062 0 8 6 0.1878 -0.0001 0 8 7 0.0763 0.0039 0 8 8 0.1203 0.0030 0 8 9 0.0603 0.0011 0 8 10 -0.1301 0.0011 0 8 11 -0.1529 0.0011 0 8 12 -0.0648 -0.0000 0 8 13 -0.1380 -0.0006 0 8 14 -0.1923 0.0002 0 8 15 -0.0050 0.0011 0 8 16 0.1024 0.0015 0 8 17 -0.0450 0.0015 0 8 18 -0.0216 0.0010 0 8 19 0.2735 0.0000 0 8 20 0.3083 -0.0008 0 8 21 -0.0117 -0.0006 0 8 22 -0.1470 0.0011 0 8 23 0.0105 0.0025 0 8 24 0.0192 0.0017 0 8 25 -0.1922 -0.0001 0 9 0 -0.1349 0.0034 0 9 1 -0.1155 0.0020 0 9 2 -0.1515 0.0022 0 9 3 -0.2130 0.0012 0 9 4 -0.1085 -0.0033 0 9 5 0.1004 -0.0070 0 9 6 0.1460 -0.0054 0 9 7 0.0892 -0.0013 0 9 8 0.1833 0.0000 0 9 9 0.2786 -0.0009 0 9 10 0.1192 -0.0005 0 9 11 -0.0514 0.0004 0 9 12 0.0168 -0.0002 0 9 13 0.0346 -0.0015 0 9 14 -0.1527 -0.0017 0 9 15 -0.1841 -0.0010 0 9 16 -0.0165 -0.0001 0 9 17 -0.0595 0.0009 0 9 18 -0.2149 0.0014 0 9 19 -0.0210 0.0010 0 9 20 0.3008 -0.0001 0 9 21 0.2191 -0.0012 0 9 22 -0.0416 -0.0010 0 9 23 0.0200 0.0010 0 9 24 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0.0004 14 9 2 -0.0393 -0.0015 14 9 3 -0.0610 -0.0025 14 9 4 0.2336 -0.0034 14 9 5 0.2886 -0.0030 14 9 6 -0.1064 -0.0019 14 9 7 -0.3471 -0.0012 14 9 8 -0.0131 0.0000 14 9 9 0.3609 0.0017 14 9 10 0.1558 0.0014 14 9 11 -0.2869 -0.0004 14 9 12 -0.3067 -0.0004 14 9 13 -0.0485 0.0010 14 9 14 -0.0041 0.0014 14 9 15 -0.0450 0.0009 14 9 16 0.0996 0.0010 14 9 17 0.1340 0.0007 14 9 18 -0.1302 -0.0006 14 9 19 -0.2567 -0.0011 14 10 0 -0.1023 0.0038 14 10 1 0.0290 0.0041 14 10 2 -0.0829 0.0036 14 10 3 -0.1776 0.0029 14 10 4 0.1124 0.0012 14 10 5 0.4734 -0.0008 14 10 6 0.3230 -0.0023 14 10 7 -0.1740 -0.0032 14 10 8 -0.2884 -0.0026 14 10 9 0.0961 -0.0001 14 10 10 0.3006 0.0010 14 10 11 0.0185 -0.0007 14 10 12 -0.2183 -0.0020 14 10 13 -0.0764 -0.0005 14 10 14 0.0522 0.0008 14 10 15 -0.0365 0.0004 14 10 16 0.0121 0.0004 14 10 17 0.2204 0.0015 14 10 18 0.1563 0.0014 14 10 19 -0.1308 0.0002 14 11 1 0.0064 -0.0011 14 11 2 -0.1173 0.0005 14 11 3 -0.4008 0.0026 14 11 4 -0.3653 0.0040 14 11 5 0.1135 0.0040 14 11 6 0.4576 0.0024 14 11 7 0.2359 -0.0005 14 11 8 -0.1435 -0.0025 14 11 9 -0.0934 -0.0012 14 11 10 0.1990 0.0014 14 11 11 0.1522 0.0008 14 11 12 -0.1622 -0.0019 14 11 13 -0.2114 -0.0020 14 11 14 -0.0214 -0.0002 14 11 15 -0.0152 -0.0003 14 11 16 -0.0919 -0.0014 14 11 17 0.0922 -0.0005 14 11 18 0.3064 0.0013 14 12 2 0.2395 -0.0041 14 12 3 -0.1056 -0.0034 14 12 4 -0.4872 -0.0011 14 12 5 -0.4017 0.0018 14 12 6 0.0397 0.0038 14 12 7 0.2453 0.0029 14 12 8 0.0451 -0.0003 14 12 9 -0.0838 -0.0016 14 12 10 0.1424 0.0010 14 12 11 0.3166 0.0027 14 12 12 0.0823 0.0006 14 12 13 -0.2125 -0.0013 14 12 14 -0.1851 0.0000 14 12 15 -0.0961 0.0009 14 12 16 -0.2095 -0.0010 14 12 17 -0.2283 -0.0024 14 13 4 -0.0058 -0.0043 14 13 5 -0.3243 -0.0033 14 13 6 -0.2358 -0.0002 14 13 7 0.0064 0.0024 14 13 8 -0.0059 0.0011 14 13 9 -0.1720 -0.0019 14 13 10 -0.0655 -0.0014 14 13 11 0.2921 0.0017 14 13 12 0.4031 0.0018 14 13 16 -0.0973 0.0020 14 14 6 -0.0976 -0.0025 14 14 7 0.0061 0.0003 14 14 8 0.0372 0.0018 14 14 9 -0.1778 -0.0006 14 14 10 -0.3438 -0.0025 14 14 11 -0.1263 -0.0005 15 -5 2 0.1931 -0.0014 15 -5 3 0.4827 -0.0035 15 -5 4 0.3747 -0.0017 15 -5 5 0.1094 0.0025 15 -5 6 0.1641 0.0023 15 -5 7 0.2444 -0.0008 15 -4 0 -0.4203 0.0013 15 -4 1 -0.5363 0.0016 15 -4 2 -0.4809 0.0017 15 -4 3 -0.1286 -0.0010 15 -4 4 0.1212 -0.0031 15 -4 5 0.0584 -0.0010 15 -4 6 0.1372 0.0013 15 -4 7 0.4454 -0.0002 15 -4 8 0.3515 -0.0021 15 -4 9 -0.1703 -0.0007 15 -4 10 -0.2902 0.0014 15 -3 0 0.1704 -0.0012 15 -3 1 -0.1199 -0.0001 15 -3 2 -0.4403 0.0019 15 -3 3 -0.4853 0.0021 15 -3 4 -0.3333 -0.0002 15 -3 5 -0.3604 -0.0011 15 -3 6 -0.3587 0.0006 15 -3 7 0.0948 0.0011 15 -3 8 0.5231 -0.0007 15 -3 9 0.2324 -0.0017 15 -3 10 -0.3025 -0.0013 15 -3 11 -0.2169 -0.0011 15 -2 0 0.5986 -0.0028 15 -2 1 0.5681 -0.0033 15 -2 2 0.3078 -0.0022 15 -2 3 0.0397 -0.0003 15 -2 4 -0.0714 0.0002 15 -2 5 -0.3012 -0.0005 15 -2 6 -0.6793 -0.0002 15 -2 7 -0.5852 0.0010 15 -2 8 0.0890 0.0012 15 -2 9 0.4230 0.0006 15 -2 10 -0.0023 0.0001 15 -2 11 -0.3666 -0.0010 15 -2 12 -0.1241 -0.0025 15 -1 0 0.0539 0.0023 15 -1 1 0.3680 0.0004 15 -1 2 0.5117 -0.0015 15 -1 3 0.5317 -0.0022 15 -1 4 0.5856 -0.0017 15 -1 5 0.4671 -0.0013 15 -1 6 -0.1250 -0.0014 15 -1 7 -0.7072 -0.0013 15 -1 8 -0.5079 -0.0004 15 -1 9 0.1293 0.0008 15 -1 10 0.2153 0.0018 15 -1 11 -0.1988 0.0016 15 -1 12 -0.2923 -0.0002 15 -1 13 -0.0199 -0.0020 15 0 0 -0.6212 0.0039 15 0 1 -0.4245 0.0045 15 0 2 -0.2186 0.0041 15 0 3 0.0074 0.0019 15 0 4 0.4192 -0.0001 15 0 5 0.8721 -0.0004 15 0 6 0.7780 -0.0004 15 0 7 0.0388 -0.0015 15 0 8 -0.4740 -0.0025 15 0 9 -0.2108 -0.0019 15 0 10 0.1484 0.0000 15 0 11 -0.0302 0.0016 15 0 12 -0.2833 0.0015 15 0 13 -0.1255 0.0004 15 0 14 0.0692 -0.0002 15 1 0 -0.2925 -0.0024 15 1 1 -0.4453 -0.0005 15 1 2 -0.6015 0.0027 15 1 3 -0.7563 0.0043 15 1 4 -0.5784 0.0029 15 1 5 0.1123 0.0017 15 1 6 0.7812 0.0022 15 1 7 0.7045 0.0019 15 1 8 0.1190 -0.0005 15 1 9 -0.0869 -0.0024 15 1 10 0.1503 -0.0018 15 1 11 0.1211 -0.0002 15 1 12 -0.2206 0.0004 15 1 13 -0.2620 0.0001 15 1 14 0.0191 0.0003 15 2 0 0.4370 -0.0038 15 2 1 0.3268 -0.0056 15 2 2 0.1223 -0.0044 15 2 3 -0.3947 -0.0006 15 2 4 -0.9241 0.0011 15 2 5 -0.8573 0.0005 15 2 6 -0.1620 0.0014 15 2 7 0.3925 0.0035 15 2 8 0.3161 0.0030 15 2 9 0.1191 0.0002 15 2 10 0.3003 -0.0010 15 2 11 0.4345 -0.0002 15 2 12 0.0965 0.0003 15 2 13 -0.2592 -0.0007 15 2 14 -0.1681 -0.0016 15 3 0 0.3176 0.0026 15 3 1 0.4922 -0.0006 15 3 2 0.7576 -0.0043 15 3 3 0.6399 -0.0039 15 3 4 -0.0355 -0.0018 15 3 5 -0.6878 -0.0022 15 3 6 -0.6933 -0.0026 15 3 7 -0.2777 0.0001 15 3 8 -0.1160 0.0026 15 3 9 -0.1953 0.0017 15 3 10 0.0416 -0.0003 15 3 11 0.5036 0.0002 15 3 12 0.5301 0.0016 15 3 13 0.1114 0.0010 15 3 14 -0.1354 -0.0014 15 4 0 -0.2992 0.0036 15 4 1 -0.2279 0.0050 15 4 2 0.2270 0.0018 15 4 3 0.7695 -0.0008 15 4 4 0.7576 -0.0002 15 4 5 0.2017 -0.0005 15 4 6 -0.2234 -0.0030 15 4 7 -0.2137 -0.0031 15 4 8 -0.2259 -0.0001 15 4 9 -0.5262 0.0011 15 4 10 -0.6002 -0.0007 15 4 11 -0.1011 -0.0013 15 4 12 0.4119 0.0007 15 4 13 0.3934 0.0023 15 4 14 0.1314 0.0011 15 5 0 -0.2651 -0.0020 15 5 1 -0.5522 0.0018 15 5 2 -0.5673 0.0029 15 5 3 -0.0493 0.0010 15 5 4 0.4657 0.0011 15 5 5 0.4590 0.0025 15 5 6 0.2186 0.0007 15 5 7 0.2458 -0.0020 15 5 8 0.3263 -0.0012 15 5 9 -0.0555 0.0010 15 5 10 -0.6458 0.0002 15 5 11 -0.7040 -0.0019 15 5 12 -0.2305 -0.0015 15 5 13 0.1081 0.0010 15 5 14 0.1185 0.0022 15 5 15 0.1120 0.0009 15 6 0 0.2236 -0.0027 15 6 1 -0.0312 -0.0019 15 6 2 -0.4646 0.0003 15 6 3 -0.4879 -0.0005 15 6 4 -0.1060 -0.0014 15 6 5 0.0889 0.0007 15 6 6 -0.0226 0.0020 15 6 7 0.0862 -0.0000 15 6 8 0.5357 -0.0011 15 6 9 0.6679 0.0008 15 6 10 0.1375 0.0017 15 6 11 -0.4345 -0.0003 15 6 12 -0.4656 -0.0018 15 6 13 -0.2446 -0.0007 15 6 14 -0.1714 0.0012 15 6 15 -0.0915 0.0018 15 7 1 0.3503 -0.0004 15 7 2 0.0577 0.0011 15 7 3 -0.2399 0.0011 15 7 4 -0.1347 -0.0013 15 7 5 0.0269 -0.0017 15 7 6 -0.1896 0.0001 15 7 7 -0.4162 -0.0000 15 7 8 -0.0694 -0.0016 15 7 9 0.5512 -0.0008 15 7 10 0.6541 0.0012 15 7 11 0.2247 0.0008 15 7 12 -0.0709 -0.0010 15 7 13 -0.0718 -0.0012 15 7 14 -0.1449 -0.0000 15 7 15 -0.2485 0.0010 15 7 16 -0.0947 0.0014 15 8 2 0.1649 0.0007 15 8 3 -0.0832 0.0031 15 8 4 -0.0777 0.0025 15 8 5 0.2061 0.0004 15 8 6 0.1691 0.0004 15 8 7 -0.3170 0.0006 15 8 8 -0.5508 -0.0010 15 8 11 0.3339 0.0006 15 8 12 0.1448 -0.0007 15 8 13 0.1831 -0.0015 15 8 14 0.1840 -0.0009 15 8 15 -0.0593 -0.0003 15 8 16 -0.1574 0.0002 15 9 4 -0.2773 0.0017 15 9 5 -0.0061 0.0019 15 9 6 0.3544 0.0018 15 9 7 0.1816 0.0022 15 9 12 -0.0396 0.0003 15 9 13 -0.0025 -0.0010 15 9 14 0.2190 -0.0008 15 9 15 0.1617 -0.0005 15 10 14 -0.0368 -0.0000 15 10 15 0.1521 0.0007 16 0 4 -0.1861 -0.0024 16 0 5 -0.6095 -0.0014 16 0 6 -0.4990 0.0002 16 0 7 -0.1215 0.0012 16 0 8 -0.1005 0.0012 16 1 3 0.7444 -0.0017 16 1 4 0.6150 -0.0022 16 1 5 0.1166 -0.0029 16 1 6 -0.2223 -0.0030 16 1 7 -0.1576 -0.0016 16 1 8 -0.1521 -0.0002 16 1 9 -0.4525 0.0000 16 2 3 0.1324 0.0024 16 2 4 0.5458 0.0018 16 2 5 0.5260 0.0009 16 2 6 0.2939 -0.0015 16 2 7 0.2719 -0.0025 16 2 8 0.2938 -0.0013 16 2 9 -0.0920 -0.0005 16 3 4 -0.1774 0.0024 16 3 5 0.0876 0.0037 16 3 6 0.1232 0.0026 16 3 7 0.2904 -0.0002 16 3 8 0.6463 -0.0007 16 3 9 0.6359 0.0007 16 4 5 -0.3038 0.0009 16 4 6 -0.3907 0.0031 16 4 7 -0.3613 0.0016 16 4 8 0.1378 -0.0003 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.753 _oxdiff_exptl_absorpt_empirical_full_min 0.465 loop_ _space_group_symop_operation_xyz 'x, y, z' '-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 O001 O 0.44418(16) 0.10961(11) 0.49373(11) 0.0233(4) Uani 1 1 d . O002 O 0.57989(16) 0.40650(11) 0.57290(11) 0.0237(5) Uani 1 1 d . O003 O 0.35344(17) 0.36464(11) 0.44211(12) 0.0265(5) Uani 1 1 d . O004 O 0.80506(18) 0.20021(12) 0.67341(12) 0.0278(5) Uani 1 1 d . O005 O 0.98005(17) 0.42351(12) 0.44169(12) 0.0281(5) Uani 1 1 d . O006 O 0.72124(18) 0.49889(13) 0.29626(12) 0.0290(5) Uani 1 1 d . O007 O 0.72949(18) -0.01266(13) 0.62784(12) 0.0306(5) Uani 1 1 d . O008 O 0.84646(17) 0.05941(12) 0.35522(12) 0.0290(5) Uani 1 1 d . O009 O 1.05669(17) 0.17091(12) 0.45936(12) 0.0281(5) Uani 1 1 d . O00A O 0.63076(19) 0.27659(13) 0.25181(12) 0.0318(5) Uani 1 1 d . C00B C 0.5436(2) 0.09519(15) 0.45995(17) 0.0212(6) Uani 1 1 d . C00C C 0.7531(2) 0.47881(15) 0.40623(16) 0.0218(6) Uani 1 1 d . H00C H 0.822585 0.494886 0.386805 0.026 Uiso 1 1 calc R C00D C 0.6878(2) 0.47918(16) 0.36465(16) 0.0232(6) Uani 1 1 d . C00E C 0.6112(2) 0.43149(15) 0.50420(16) 0.0201(6) Uani 1 1 d . C00F C 0.9385(2) 0.24298(16) 0.57265(16) 0.0222(6) Uani 1 1 d . C00G C 0.8497(2) 0.03419(16) 0.52255(17) 0.0232(6) Uani 1 1 d . C00H C 0.7448(2) 0.07241(16) 0.38780(17) 0.0233(6) Uani 1 1 d . C00I C 0.7174(2) 0.45525(15) 0.47535(16) 0.0205(6) Uani 1 1 d . C00J C 0.5445(2) 0.43537(15) 0.46228(16) 0.0211(6) Uani 1 1 d . H00J H 0.473807 0.421873 0.481406 0.025 Uiso 1 1 calc R C00K C 0.9380(2) 0.36621(16) 0.49799(16) 0.0219(6) Uani 1 1 d . C00L C 0.9327(2) 0.07952(17) 0.47930(17) 0.0238(6) Uani 1 1 d . H00L H 0.958895 0.080218 0.435862 0.029 Uiso 1 1 calc R C00M C 0.5809(2) 0.45879(15) 0.39301(16) 0.0209(6) Uani 1 1 d . C00N C 0.7904(2) 0.45080(16) 0.52053(17) 0.0230(6) Uani 1 1 d . H00A H 0.843288 0.487688 0.497158 0.028 Uiso 1 1 calc R H00B H 0.749175 0.458153 0.560642 0.028 Uiso 1 1 calc R C00O C 0.9405(2) 0.12206(16) 0.56559(17) 0.0234(6) Uani 1 1 d . C00P C 0.4972(2) 0.38906(16) 0.34710(16) 0.0225(6) Uani 1 1 d . C00Q C 0.9765(2) 0.12366(16) 0.50052(17) 0.0234(6) Uani 1 1 d . C00R C 0.7179(2) 0.03859(16) 0.45704(17) 0.0228(6) Uani 1 1 d . C00S C 0.8469(2) 0.25651(16) 0.61562(16) 0.0222(6) Uani 1 1 d . C00T C 0.5690(2) 0.12774(15) 0.39018(17) 0.0223(6) Uani 1 1 d . C00U C 0.5641(2) 0.30030(17) 0.29866(16) 0.0240(6) Uani 1 1 d . C00V C 0.9837(2) 0.29854(17) 0.51398(17) 0.0241(6) Uani 1 1 d . H00V H 1.045084 0.290403 0.485129 0.029 Uiso 1 1 calc R C00W C 0.4920(2) 0.25075(16) 0.34960(16) 0.0221(6) Uani 1 1 d . C00X C 0.8127(2) 0.03304(16) 0.58713(17) 0.0248(6) Uani 1 1 d . C00Y C 0.8581(2) 0.07587(16) 0.60921(17) 0.0240(6) Uani 1 1 d . H00Y H 0.833622 0.073756 0.653210 0.029 Uiso 1 1 calc R C00Z C 0.6704(2) 0.11608(16) 0.35411(17) 0.0229(6) Uani 1 1 d . H00Z H 0.688190 0.137547 0.307474 0.028 Uiso 1 1 calc R C010 C 0.4221(2) 0.27216(16) 0.39764(16) 0.0224(6) Uani 1 1 d . H010 H 0.373244 0.239980 0.431342 0.027 Uiso 1 1 calc R C011 C 0.8010(2) 0.32387(16) 0.59923(16) 0.0224(6) Uani 1 1 d . H011 H 0.739738 0.332081 0.628102 0.027 Uiso 1 1 calc R C012 C 0.4231(2) 0.34014(16) 0.39679(16) 0.0216(6) Uani 1 1 d . C013 C 0.5072(2) 0.46122(16) 0.34882(17) 0.0236(6) Uani 1 1 d . H01A H 0.437333 0.477973 0.365837 0.028 Uiso 1 1 calc R H01B H 0.534696 0.494300 0.303504 0.028 Uiso 1 1 calc R C014 C 0.4750(2) 0.37775(16) 0.60319(16) 0.0229(6) Uani 1 1 d . H01C H 0.467925 0.338160 0.590774 0.028 Uiso 1 1 calc R H01D H 0.422280 0.413450 0.587569 0.028 Uiso 1 1 calc R C015 C 0.8455(2) 0.37922(16) 0.54022(16) 0.0219(6) Uani 1 1 d . C016 C 0.6170(2) 0.05025(16) 0.49290(16) 0.0217(6) Uani 1 1 d . H016 H 0.598684 0.027678 0.539426 0.026 Uiso 1 1 calc R C017 C 0.4217(2) 0.07753(16) 0.56519(16) 0.0232(6) Uani 1 1 d . H01E H 0.474634 0.091609 0.581696 0.028 Uiso 1 1 calc R H01F H 0.425255 0.026489 0.578698 0.028 Uiso 1 1 calc R C018 C 0.1685(2) 0.29423(16) 0.61228(17) 0.0243(6) Uani 1 1 d . H01G H 0.139448 0.258294 0.602973 0.029 Uiso 1 1 calc R H01H H 0.220215 0.271318 0.638923 0.029 Uiso 1 1 calc R C019 C 0.5666(2) 0.36822(17) 0.29809(17) 0.0249(6) Uani 1 1 d . H019 H 0.615438 0.400396 0.264378 0.030 Uiso 1 1 calc R C01A C 0.2258(2) 0.34908(16) 0.54553(17) 0.0251(6) Uani 1 1 d . H01I H 0.173810 0.379070 0.522347 0.030 Uiso 1 1 calc R H01J H 0.269353 0.378744 0.554073 0.030 Uiso 1 1 calc R C01B C 0.2950(2) 0.31221(16) 0.50213(16) 0.0235(6) Uani 1 1 d . H01K H 0.343939 0.279764 0.526312 0.028 Uiso 1 1 calc R H01L H 0.251139 0.285334 0.490613 0.028 Uiso 1 1 calc R C01C C 0.0221(3) 0.26655(18) 0.71775(17) 0.0283(7) Uani 1 1 d . H01M H -0.001622 0.230661 0.705906 0.034 Uiso 1 1 calc R H01N H 0.072439 0.244346 0.745630 0.034 Uiso 1 1 calc R C01D C 0.3118(2) 0.09950(16) 0.59566(17) 0.0248(6) Uani 1 1 d . H01O H 0.258790 0.084875 0.579596 0.030 Uiso 1 1 calc R H01P H 0.307954 0.150589 0.581648 0.030 Uiso 1 1 calc R C01E C 0.7973(2) -0.00819(17) 0.49538(17) 0.0245(6) Uani 1 1 d . H01Q H 0.851194 -0.025677 0.465734 0.029 Uiso 1 1 calc R H01R H 0.761041 -0.048496 0.532275 0.029 Uiso 1 1 calc R C01F C 0.4901(2) 0.17576(16) 0.35253(16) 0.0231(6) Uani 1 1 d . H01S H 0.506609 0.176209 0.307107 0.028 Uiso 1 1 calc R H01T H 0.418926 0.157038 0.374523 0.028 Uiso 1 1 calc R C01G C 0.0791(3) 0.32434(17) 0.65344(17) 0.0273(7) Uani 1 1 d . H01U H 0.028226 0.348839 0.626620 0.033 Uiso 1 1 calc R H01V H 0.108071 0.358482 0.665109 0.033 Uiso 1 1 calc R C01H C 0.9886(2) 0.16941(16) 0.58976(17) 0.0245(6) Uani 1 1 d . H01W H 0.979615 0.147336 0.638127 0.029 Uiso 1 1 calc R H01X H 1.064367 0.173597 0.569540 0.029 Uiso 1 1 calc R C01I C 1.0962(2) 0.17425(18) 0.39188(18) 0.0284(7) Uani 1 1 d . H01Y H 1.037764 0.180797 0.370091 0.034 Uiso 1 1 calc R H H 1.133573 0.130685 0.391582 0.034 Uiso 1 1 calc R C01J C 0.4573(2) 0.35368(16) 0.67809(17) 0.0241(6) Uani 1 1 d . H01Z H 0.464423 0.393779 0.689781 0.029 Uiso 1 1 calc R HA H 0.511947 0.319187 0.692823 0.029 Uiso 1 1 calc R C01K C 0.5030(3) -0.03821(18) 0.77811(18) 0.0302(7) Uani 1 1 d . H01 H 0.471238 0.008762 0.764911 0.036 Uiso 1 1 calc R HB H 0.547145 -0.041116 0.808444 0.036 Uiso 1 1 calc R C01L C 0.7063(3) 0.21269(17) 0.71418(17) 0.0291(7) Uani 1 1 d . H0AA H 0.653984 0.231197 0.687156 0.035 Uiso 1 1 calc R HC H 0.716074 0.247410 0.732130 0.035 Uiso 1 1 calc R C01M C 0.2883(3) 0.06615(18) 0.67183(18) 0.0288(7) Uani 1 1 d . H1AA H 0.300294 0.015520 0.684961 0.035 Uiso 1 1 calc R HD H 0.338170 0.084323 0.687401 0.035 Uiso 1 1 calc R C01N C 1.0744(2) 0.41396(17) 0.39597(17) 0.0269(7) Uani 1 1 d . H2AA H 1.058332 0.388472 0.370563 0.032 Uiso 1 1 calc R HE H 1.126781 0.386765 0.420495 0.032 Uiso 1 1 calc R C01O C 0.3218(3) 0.30790(18) 0.79000(17) 0.0284(7) Uani 1 1 d . H3AA H 0.321553 0.352882 0.795144 0.034 Uiso 1 1 calc R HF H 0.377835 0.278664 0.809511 0.034 Uiso 1 1 calc R C01P C 0.3474(3) 0.32072(17) 0.71534(17) 0.0275(7) Uani 1 1 d . H4AA H 0.293489 0.351861 0.695188 0.033 Uiso 1 1 calc R HG H 0.344899 0.276106 0.709997 0.033 Uiso 1 1 calc R C01Q C 0.6662(3) 0.00121(17) 0.68483(17) 0.0277(7) Uani 1 1 d . H5AA H 0.640945 0.049878 0.670953 0.033 Uiso 1 1 calc R HH H 0.708434 -0.006143 0.717319 0.033 Uiso 1 1 calc R C01R C 0.8325(3) 0.5083(2) 0.26630(18) 0.0323(7) Uani 1 1 d . H6AA H 0.872902 0.469388 0.291671 0.039 Uiso 1 1 calc R HI H 0.855950 0.552039 0.265536 0.039 Uiso 1 1 calc R C01S C 0.8870(3) 0.10631(19) 0.28789(18) 0.0314(7) Uani 1 1 d . H7AA H 0.877498 0.155015 0.284874 0.038 Uiso 1 1 calc R HJ H 0.849694 0.099917 0.257779 0.038 Uiso 1 1 calc R C01T C 0.1758(3) 0.07931(18) 0.70691(18) 0.0299(7) Uani 1 1 d . H8AA H 0.125622 0.059791 0.692692 0.036 Uiso 1 1 calc R HK H 0.162793 0.129897 0.693159 0.036 Uiso 1 1 calc R C01U C 1.3791(3) 0.54275(19) 0.20832(18) 0.0312(7) Uani 1 1 d . H9AA H 1.356376 0.533183 0.174053 0.037 Uiso 1 1 calc R HL H 1.421430 0.502559 0.229788 0.037 Uiso 1 1 calc R C01V C 1.1180(3) 0.48624(18) 0.34881(18) 0.0292(7) Uani 1 1 d . H0BA H 1.064652 0.513145 0.325008 0.035 Uiso 1 1 calc R HM H 1.132943 0.511432 0.374793 0.035 Uiso 1 1 calc R C01W C 0.5730(3) -0.04831(18) 0.71596(17) 0.0294(7) Uani 1 1 d . H1BA H 0.599166 -0.096749 0.728074 0.035 Uiso 1 1 calc R HN H 0.530863 -0.040072 0.683225 0.035 Uiso 1 1 calc R C01X C 0.4145(3) -0.09251(19) 0.81552(18) 0.0328(7) Uani 1 1 d . H2BA H 0.364393 -0.085140 0.787535 0.039 Uiso 1 1 calc R HO H 0.445091 -0.139536 0.823193 0.039 Uiso 1 1 calc R C01Y C 0.6671(3) 0.14411(17) 0.77139(18) 0.0314(7) Uani 1 1 d . H3BA H 0.716340 0.128006 0.800734 0.038 Uiso 1 1 calc R HP H 0.664115 0.108102 0.753475 0.038 Uiso 1 1 calc R C01Z C 1.1776(3) 0.1259(2) 0.17934(19) 0.0342(8) Uani 1 1 d . H4BA H 1.187208 0.080031 0.175282 0.041 Uiso 1 1 calc R HQ H 1.210751 0.123872 0.214676 0.041 Uiso 1 1 calc R C020 C 0.7086(3) 0.3245(2) 0.20078(18) 0.0337(8) Uani 1 1 d . H02A H 0.756739 0.338225 0.220852 0.040 Uiso 1 1 calc R H02B H 0.674310 0.366739 0.174971 0.040 Uiso 1 1 calc R C021 C 1.0052(3) 0.08895(19) 0.26873(19) 0.0325(7) Uani 1 1 d . H02C H 1.040066 0.090669 0.301983 0.039 Uiso 1 1 calc R H02D H 1.013272 0.041322 0.268683 0.039 Uiso 1 1 calc R C022 C 1.1710(3) 0.2358(2) 0.35538(19) 0.0334(8) Uani 1 1 d . H02E H 1.223796 0.231089 0.380935 0.040 Uiso 1 1 calc R H02F H 1.130912 0.279134 0.353342 0.040 Uiso 1 1 calc R C023 C 1.2187(3) 0.48067(18) 0.29841(18) 0.0315(7) Uani 1 1 d . H02G H 1.200061 0.465653 0.266024 0.038 Uiso 1 1 calc R H02H H 1.264526 0.444390 0.321845 0.038 Uiso 1 1 calc R C024 C 1.2809(3) 0.54927(18) 0.26064(19) 0.0325(7) Uani 1 1 d . H02I H 1.234530 0.586187 0.238536 0.039 Uiso 1 1 calc R H02J H 1.302656 0.563304 0.292671 0.039 Uiso 1 1 calc R C025 C 0.1562(3) 0.0469(2) 0.78302(19) 0.0388(8) Uani 1 1 d . H02K H 0.206203 0.066974 0.796963 0.047 Uiso 1 1 calc R H02L H 0.170910 -0.003480 0.796403 0.047 Uiso 1 1 calc R C026 C 0.2150(3) 0.2721(2) 0.82891(18) 0.0334(8) Uani 1 1 d . H02M H 0.159199 0.300474 0.808521 0.040 Uiso 1 1 calc R H02N H 0.216135 0.226336 0.825171 0.040 Uiso 1 1 calc R C027 C 0.5182(3) 0.09269(19) 0.87595(19) 0.0375(8) Uani 1 1 d . H02O H 0.523350 0.050309 0.865658 0.045 Uiso 1 1 calc R H02P H 0.564742 0.086252 0.905851 0.045 Uiso 1 1 calc R C028 C 1.2276(3) 0.2420(2) 0.2847(2) 0.0368(8) Uani 1 1 d . H02Q H 1.175803 0.238671 0.261190 0.044 Uiso 1 1 calc R H02R H 1.277573 0.202787 0.286806 0.044 Uiso 1 1 calc R C029 C 1.0584(3) 0.1407(2) 0.19968(19) 0.0351(8) Uani 1 1 d . H02S H 1.048409 0.188334 0.199643 0.042 Uiso 1 1 calc R H02T H 1.023999 0.138200 0.166536 0.042 Uiso 1 1 calc R C02A C 1.4490(3) 0.6080(2) 0.17443(19) 0.0370(8) Uani 1 1 d . H02U H 1.467641 0.619983 0.208647 0.044 Uiso 1 1 calc R H02V H 1.409084 0.647491 0.149482 0.044 Uiso 1 1 calc R C02B C -0.0732(3) 0.2933(2) 0.7584(2) 0.0388(8) Uani 1 1 d . H02W H -0.123493 0.316048 0.730628 0.047 Uiso 1 1 calc R H02X H -0.049715 0.328359 0.771367 0.047 Uiso 1 1 calc R C02C C 0.3548(3) -0.0884(2) 0.8826(2) 0.0381(8) Uani 1 1 d . H02Y H 0.324534 -0.041234 0.874664 0.046 Uiso 1 1 calc R HR H 0.405252 -0.095482 0.910266 0.046 Uiso 1 1 calc R C02D C 0.1885(3) 0.2618(2) 0.90286(19) 0.0382(8) Uani 1 1 d . H02Z H 0.185418 0.307636 0.906694 0.046 Uiso 1 1 calc R HS H 0.245027 0.234376 0.923081 0.046 Uiso 1 1 calc R C02E C 0.8490(3) 0.5104(2) 0.19555(19) 0.0368(8) Uani 1 1 d . H02 H 0.816970 0.553453 0.169185 0.044 Uiso 1 1 calc R HT H 0.812609 0.470708 0.196854 0.044 Uiso 1 1 calc R C02F C 0.5570(3) 0.1549(2) 0.8114(2) 0.0396(9) Uani 1 1 d . H5BA H 0.558164 0.196409 0.822218 0.047 Uiso 1 1 calc R HU H 0.506538 0.164197 0.783288 0.047 Uiso 1 1 calc R C02G C 1.3530(3) 0.1683(2) 0.0945(2) 0.0438(9) Uani 1 1 d . H6BA H 1.364944 0.122703 0.089825 0.053 Uiso 1 1 calc R HV H 1.383922 0.166301 0.130689 0.053 Uiso 1 1 calc R C02H C 1.2340(3) 0.1817(2) 0.1130(2) 0.0393(8) Uani 1 1 d . H7BA H 1.202788 0.182389 0.077323 0.047 Uiso 1 1 calc R HW H 1.222051 0.227825 0.116433 0.047 Uiso 1 1 calc R C02I C 0.4048(3) 0.1009(2) 0.9121(2) 0.0432(9) Uani 1 1 d . H8BA H 0.357638 0.102126 0.884063 0.052 Uiso 1 1 calc R HX H 0.397861 0.145986 0.917784 0.052 Uiso 1 1 calc R C02J C 1.2873(3) 0.3113(2) 0.2452(2) 0.0415(9) Uani 1 1 d . H9BA H 1.235269 0.349401 0.236422 0.050 Uiso 1 1 calc R HY H 1.327307 0.318645 0.273591 0.050 Uiso 1 1 calc R C02K C 0.3687(4) 0.0430(2) 0.9804(2) 0.0476(10) Uani 1 1 d . H0CA H 0.378962 -0.002233 0.975041 0.057 Uiso 1 1 calc R HZ H 0.413782 0.043334 1.009150 0.057 Uiso 1 1 calc R C02L C 0.0824(3) 0.2242(2) 0.9418(2) 0.0461(10) Uani 1 1 d . H1CA H 0.025482 0.252488 0.923794 0.069 Uiso 1 1 calc GR H5DA H 0.070900 0.217463 0.988384 0.069 Uiso 1 1 calc GR H6DA H 0.084441 0.179085 0.937641 0.069 Uiso 1 1 calc GR C02M C -0.1293(3) 0.2336(2) 0.8217(2) 0.0480(10) Uani 1 1 d . H2CA H -0.146970 0.196701 0.809499 0.072 Uiso 1 1 calc GR H7DA H -0.193174 0.251686 0.843236 0.072 Uiso 1 1 calc GR H8DA H -0.082744 0.214920 0.852052 0.072 Uiso 1 1 calc GR C02N C 0.0437(4) 0.0580(2) 0.8201(2) 0.0501(11) Uani 1 1 d . H3CA H 0.027048 0.108194 0.804764 0.060 Uiso 1 1 calc R H9DA H -0.006125 0.034987 0.808867 0.060 Uiso 1 1 calc R C02O C 1.1427(3) 0.5707(3) 0.1035(2) 0.0501(11) Uani 1 1 d . H4CA H 1.182926 0.530699 0.127477 0.060 Uiso 1 1 calc R H0EA H 1.138401 0.565526 0.062430 0.060 Uiso 1 1 calc R C02P C 0.2658(3) -0.1421(2) 0.9213(2) 0.0472(10) Uani 1 1 d . H5CA H 0.212638 -0.133034 0.895107 0.057 Uiso 1 1 calc R H1EA H 0.294974 -0.189144 0.926887 0.057 Uiso 1 1 calc R C02Q C 0.7694(4) 0.2861(2) 0.1558(2) 0.0500(11) Uani 1 1 d . H6CA H 0.804740 0.245067 0.182480 0.060 Uiso 1 1 calc R H2EA H 0.718709 0.269251 0.139687 0.060 Uiso 1 1 calc R C02R C 1.5509(3) 0.5968(3) 0.1267(2) 0.0472(10) Uani 1 1 d . H7CA H 1.532917 0.584760 0.092800 0.071 Uiso 1 1 calc GR H3EA H 1.592307 0.559194 0.151494 0.071 Uiso 1 1 calc GR H4EA H 1.591512 0.639551 0.105676 0.071 Uiso 1 1 calc GR C02S C 0.9676(4) 0.5075(2) 0.1605(2) 0.0476(10) Uani 1 1 d . H8CA H 1.000207 0.465717 0.188354 0.057 Uiso 1 1 calc R H5EA H 0.972009 0.502390 0.118112 0.057 Uiso 1 1 calc R C02T C 1.4096(4) 0.2251(3) 0.0291(2) 0.0559(12) Uani 1 1 d . H9CA H 1.381920 0.225808 -0.007393 0.084 Uiso 1 1 calc GR H6EA H 1.484652 0.214810 0.020488 0.084 Uiso 1 1 calc GR H7EA H 1.397905 0.270491 0.033258 0.084 Uiso 1 1 calc GR N02U N 0.5092(6) 0.1909(3) 0.6380(4) 0.097(2) Uani 1 1 d . C02V C 1.0300(4) 0.5707(2) 0.1471(2) 0.0490(10) Uani 1 1 d . H0DA H 1.035032 0.571917 0.189635 0.059 Uiso 1 1 calc R H8EA H 0.992364 0.613070 0.124726 0.059 Uiso 1 1 calc R C02W C 0.2541(4) 0.0493(3) 1.0151(2) 0.0562(12) Uani 1 1 d . H1DA H 0.208249 0.044589 0.989167 0.084 Uiso 1 1 calc GR H9EA H 0.242153 0.094714 1.019178 0.084 Uiso 1 1 calc GR H0FA H 0.238817 0.012744 1.059033 0.084 Uiso 1 1 calc GR C02X C 1.3621(4) 0.3172(3) 0.1802(2) 0.0570(12) Uani 1 1 d . H2DA H 1.322951 0.309539 0.151588 0.068 Uiso 1 1 calc R H1FA H 1.415671 0.280045 0.188640 0.068 Uiso 1 1 calc R C02Y C 1.2002(4) 0.6383(3) 0.0859(3) 0.0564(12) Uani 1 1 d . H3DA H 1.155423 0.678237 0.066908 0.068 Uiso 1 1 calc R H2FA H 1.210833 0.640631 0.126857 0.068 Uiso 1 1 calc R C02Z C 1.1284(4) 0.3951(3) 0.0560(3) 0.0630(13) Uani 1 1 d . H4DA H 1.160006 0.350727 0.080405 0.076 Uiso 1 1 calc R H3FA H 1.106135 0.421015 0.085780 0.076 Uiso 1 1 calc R C030 C 0.2125(4) -0.1400(3) 0.9899(2) 0.0634(14) Uani 1 1 d . H03A H 0.181340 -0.093998 0.984719 0.095 Uiso 1 1 calc GR H03B H 0.264439 -0.149531 1.016382 0.095 Uiso 1 1 calc GR H03C H 0.157830 -0.175041 1.012083 0.095 Uiso 1 1 calc GR C031 C 0.5659(9) 0.2017(3) 0.5900(5) 0.104(3) Uani 1 1 d . C032 C 0.9054(6) 0.3107(4) 0.3200(5) 0.084(2) Uani 1 1 d . C033 C 1.3053(4) 0.6447(3) 0.0374(3) 0.0719(17) Uani 1 1 d . H03D H 1.294831 0.647502 -0.004953 0.108 Uiso 1 1 calc GR H03E H 1.348759 0.604074 0.054650 0.108 Uiso 1 1 calc GR H03F H 1.340070 0.686670 0.031132 0.108 Uiso 1 1 calc GR C034 C 1.4185(5) 0.3890(3) 0.1423(3) 0.0659(14) Uani 1 1 d . H03G H 1.364810 0.425812 0.132012 0.079 Uiso 1 1 calc R H03H H 1.454161 0.397724 0.171976 0.079 Uiso 1 1 calc R C035 C 0.0288(4) 0.0294(4) 0.8959(3) 0.0717(16) Uani 1 1 d . H03I H 0.079784 0.050503 0.907393 0.108 Uiso 1 1 calc GR H03J H 0.039188 -0.021024 0.911984 0.108 Uiso 1 1 calc GR H03K H -0.041910 0.040440 0.916275 0.108 Uiso 1 1 calc GR N036 N 0.9574(7) 0.3132(4) 0.2723(4) 0.113(2) Uani 1 1 d . C037 C 0.8517(4) 0.3302(3) 0.0958(3) 0.080(2) Uani 1 1 d . H03L H 0.868736 0.307148 0.063431 0.096 Uiso 1 1 calc R H03M H 0.819172 0.375599 0.074862 0.096 Uiso 1 1 calc R C038 C 0.9460(5) 0.3427(3) 0.1072(3) 0.0736(16) Uani 1 1 d . H03N H 0.974629 0.298236 0.133689 0.088 Uiso 1 1 calc R H03O H 0.931730 0.372953 0.133105 0.088 Uiso 1 1 calc R C039 C 1.2121(4) 0.4368(4) -0.0031(4) 0.087(2) Uani 1 1 d . H03P H 1.238670 0.410211 -0.031512 0.131 Uiso 1 1 calc GR H03Q H 1.269510 0.446187 0.012382 0.131 Uiso 1 1 calc GR H03R H 1.181849 0.480666 -0.028112 0.131 Uiso 1 1 calc GR C03A C 1.0331(4) 0.3793(4) 0.0394(4) 0.089(2) Uani 1 1 d . H03S H 1.052264 0.347891 0.014676 0.107 Uiso 1 1 calc R H03T H 1.004083 0.422649 0.011328 0.107 Uiso 1 1 calc R C03B C 1.4954(5) 0.3951(4) 0.0807(3) 0.0854(19) Uani 1 1 d . H03U H 1.460163 0.390655 0.049277 0.128 Uiso 1 1 calc GR H03V H 1.548306 0.358395 0.089855 0.128 Uiso 1 1 calc GR H03W H 1.528977 0.440415 0.061960 0.128 Uiso 1 1 calc GR C03C C 0.7567(10) 0.2557(6) 0.4159(6) 0.142(4) Uani 1 1 d . H03X H 0.763783 0.219683 0.399198 0.170 Uiso 1 1 calc R C03D C 0.6837(8) 0.2160(8) 0.5224(8) 0.192(7) Uani 1 1 d . H03Y H 0.754136 0.200822 0.520824 0.231 Uiso 1 1 calc R C03E C 0.8327(10) 0.3040(6) 0.3857(7) 0.170(5) Uani 1 1 d . H03Z H 0.840531 0.334465 0.406320 0.204 Uiso 1 1 calc R C03F C 0.6419(17) 0.2488(7) 0.4841(9) 0.259(11) Uani 1 1 d . H03 H 0.572762 0.266711 0.485886 0.311 Uiso 1 1 calc R 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 O001 0.0125(10) 0.0229(11) 0.0340(12) -0.0136(9) -0.0002(8) 0.0005(8) O002 0.0143(10) 0.0248(11) 0.0312(12) -0.0093(9) -0.0041(9) -0.0030(8) O003 0.0207(11) 0.0180(10) 0.0380(13) -0.0122(9) 0.0009(9) -0.0008(8) O004 0.0214(11) 0.0214(11) 0.0332(12) -0.0065(9) 0.0006(9) 0.0004(8) O005 0.0162(10) 0.0221(11) 0.0368(13) -0.0063(9) 0.0015(9) 0.0015(8) O006 0.0209(11) 0.0342(13) 0.0302(12) -0.0109(10) -0.0032(9) -0.0035(9) O007 0.0253(12) 0.0296(12) 0.0378(13) -0.0178(10) 0.0035(10) -0.0102(9) O008 0.0154(10) 0.0293(12) 0.0367(13) -0.0124(10) 0.0035(9) 0.0011(9) O009 0.0157(10) 0.0323(12) 0.0380(13) -0.0164(10) 0.0003(9) -0.0101(9) O00A 0.0300(12) 0.0289(12) 0.0336(13) -0.0153(10) 0.0066(10) -0.0082(10) C00B 0.0108(13) 0.0171(13) 0.0397(18) -0.0161(12) -0.0035(12) -0.0009(10) C00C 0.0097(13) 0.0194(14) 0.0375(17) -0.0124(12) -0.0045(12) -0.0010(10) C00D 0.0196(15) 0.0190(14) 0.0316(17) -0.0105(12) -0.0049(12) -0.0005(11) C00E 0.0133(13) 0.0159(13) 0.0313(16) -0.0098(12) -0.0042(11) 0.0010(10) C00F 0.0139(13) 0.0202(15) 0.0341(17) -0.0110(12) -0.0068(12) -0.0008(11) C00G 0.0108(13) 0.0217(15) 0.0389(18) -0.0139(13) -0.0041(12) -0.0007(11) C00H 0.0127(13) 0.0210(14) 0.0375(18) -0.0152(13) -0.0003(12) -0.0024(11) C00I 0.0113(13) 0.0143(13) 0.0368(17) -0.0108(12) -0.0053(12) 0.0009(10) C00J 0.0109(13) 0.0167(13) 0.0356(17) -0.0100(12) -0.0039(12) -0.0020(10) C00K 0.0118(13) 0.0214(14) 0.0313(16) -0.0085(12) -0.0049(12) -0.0009(11) C00L 0.0095(13) 0.0274(16) 0.0345(17) -0.0141(13) -0.0005(12) -0.0015(11) C00M 0.0143(13) 0.0156(13) 0.0348(17) -0.0110(12) -0.0054(12) -0.0023(10) C00N 0.0165(14) 0.0193(14) 0.0335(17) -0.0105(12) -0.0048(12) -0.0009(11) C00O 0.0101(13) 0.0223(15) 0.0395(18) -0.0121(13) -0.0078(12) 0.0004(11) C00P 0.0182(14) 0.0187(14) 0.0322(16) -0.0100(12) -0.0068(12) -0.0022(11) C00Q 0.0055(12) 0.0243(15) 0.0411(18) -0.0134(13) -0.0040(12) -0.0021(11) C00R 0.0110(13) 0.0217(14) 0.0403(18) -0.0171(13) -0.0039(12) -0.0026(11) C00S 0.0147(13) 0.0199(14) 0.0300(16) -0.0075(12) -0.0039(12) -0.0019(11) C00T 0.0138(13) 0.0174(14) 0.0399(18) -0.0160(13) -0.0045(12) -0.0016(11) C00U 0.0173(14) 0.0235(15) 0.0285(16) -0.0097(12) 0.0011(12) -0.0041(11) C00V 0.0148(14) 0.0252(16) 0.0332(17) -0.0124(13) -0.0047(12) 0.0007(11) C00W 0.0156(14) 0.0194(14) 0.0319(17) -0.0114(12) -0.0033(12) -0.0003(11) C00X 0.0145(14) 0.0220(15) 0.0374(18) -0.0114(13) -0.0035(12) -0.0037(11) C00Y 0.0149(14) 0.0231(15) 0.0347(17) -0.0121(13) -0.0044(12) -0.0012(11) C00Z 0.0137(13) 0.0225(15) 0.0325(17) -0.0128(13) 0.0002(12) -0.0034(11) C010 0.0144(13) 0.0188(14) 0.0328(17) -0.0097(12) -0.0021(12) -0.0020(11) C011 0.0133(13) 0.0237(15) 0.0308(16) -0.0120(13) -0.0028(12) -0.0007(11) C012 0.0131(13) 0.0195(14) 0.0326(16) -0.0112(12) -0.0035(12) -0.0001(11) C013 0.0199(14) 0.0183(14) 0.0327(17) -0.0090(12) -0.0062(12) -0.0015(11) C014 0.0130(13) 0.0210(14) 0.0346(17) -0.0121(12) -0.0014(12) -0.0026(11) C015 0.0133(13) 0.0202(14) 0.0336(17) -0.0105(12) -0.0068(12) -0.0009(11) C016 0.0136(13) 0.0215(14) 0.0319(16) -0.0129(12) -0.0024(12) -0.0029(11) C017 0.0126(13) 0.0229(15) 0.0362(17) -0.0151(13) -0.0029(12) -0.0001(11) C018 0.0147(14) 0.0237(15) 0.0362(18) -0.0141(13) -0.0038(12) -0.0009(11) C019 0.0203(15) 0.0227(15) 0.0299(17) -0.0079(12) -0.0036(12) -0.0047(12) C01A 0.0186(14) 0.0206(15) 0.0362(18) -0.0130(13) -0.0024(13) -0.0014(11) C01B 0.0134(13) 0.0192(14) 0.0341(17) -0.0102(12) 0.0013(12) 0.0000(11) C01C 0.0215(15) 0.0320(17) 0.0334(18) -0.0152(14) -0.0031(13) -0.0038(13) C01D 0.0164(14) 0.0212(15) 0.0372(18) -0.0140(13) -0.0022(12) 0.0008(11) C01E 0.0158(14) 0.0238(15) 0.0362(18) -0.0150(13) -0.0036(12) -0.0009(11) C01F 0.0144(13) 0.0234(15) 0.0325(17) -0.0133(13) -0.0010(12) -0.0041(11) C01G 0.0205(15) 0.0277(16) 0.0359(18) -0.0169(14) -0.0018(13) -0.0019(12) C01H 0.0185(14) 0.0229(15) 0.0335(17) -0.0114(13) -0.0070(12) 0.0001(12) C01I 0.0151(14) 0.0321(17) 0.0384(19) -0.0150(14) -0.0023(13) -0.0037(12) C01J 0.0147(14) 0.0227(15) 0.0351(17) -0.0125(13) -0.0031(12) -0.0009(11) C01K 0.0255(16) 0.0293(17) 0.0335(18) -0.0116(14) -0.0020(14) -0.0032(13) C01L 0.0241(16) 0.0226(16) 0.0336(18) -0.0082(13) 0.0028(13) -0.0029(12) C01M 0.0199(15) 0.0286(17) 0.0386(19) -0.0149(14) -0.0050(13) 0.0017(12) C01N 0.0131(14) 0.0264(16) 0.0351(18) -0.0092(13) 0.0015(12) -0.0002(12) C01O 0.0183(15) 0.0304(17) 0.0323(18) -0.0094(14) -0.0002(13) -0.0043(12) C01P 0.0212(15) 0.0258(16) 0.0325(17) -0.0085(13) -0.0023(13) -0.0066(12) C01Q 0.0273(16) 0.0237(16) 0.0304(17) -0.0113(13) 0.0004(13) -0.0050(13) C01R 0.0248(17) 0.0356(19) 0.0330(18) -0.0112(15) -0.0010(14) -0.0062(14) C01S 0.0225(16) 0.0327(18) 0.0357(19) -0.0146(15) 0.0014(14) 0.0011(13) C01T 0.0254(17) 0.0258(16) 0.0352(18) -0.0123(14) -0.0012(14) 0.0034(13) C01U 0.0221(16) 0.0335(18) 0.0335(18) -0.0091(14) -0.0025(14) -0.0036(13) C01V 0.0179(15) 0.0270(16) 0.0360(18) -0.0076(14) -0.0006(13) -0.0025(12) C01W 0.0265(17) 0.0264(16) 0.0325(18) -0.0099(14) -0.0016(14) -0.0055(13) C01X 0.0255(17) 0.0334(18) 0.0354(19) -0.0113(15) -0.0007(14) -0.0041(14) C01Y 0.0311(18) 0.0221(16) 0.0327(18) -0.0069(13) 0.0031(14) -0.0039(13) C01Z 0.0230(17) 0.0347(19) 0.039(2) -0.0137(15) 0.0025(14) -0.0004(14) C020 0.0233(16) 0.0383(19) 0.0321(18) -0.0084(15) 0.0029(14) -0.0098(14) C021 0.0237(17) 0.0300(17) 0.039(2) -0.0148(15) 0.0039(14) -0.0004(13) C022 0.0211(16) 0.041(2) 0.040(2) -0.0177(16) -0.0018(14) -0.0119(14) C023 0.0196(16) 0.0306(18) 0.0367(19) -0.0085(14) 0.0011(14) -0.0024(13) C024 0.0226(16) 0.0293(17) 0.0381(19) -0.0081(14) 0.0000(14) -0.0037(13) C025 0.034(2) 0.041(2) 0.036(2) -0.0137(16) -0.0011(16) 0.0020(16) C026 0.0271(17) 0.0335(18) 0.0343(19) -0.0092(15) -0.0003(14) -0.0071(14) C027 0.037(2) 0.0286(18) 0.038(2) -0.0091(15) 0.0041(16) -0.0030(15) C028 0.0231(17) 0.043(2) 0.044(2) -0.0200(17) -0.0003(15) -0.0050(15) C029 0.0238(17) 0.038(2) 0.0365(19) -0.0125(15) 0.0025(14) 0.0003(14) C02A 0.0278(18) 0.041(2) 0.0356(19) -0.0089(16) -0.0008(15) -0.0115(15) C02B 0.0294(18) 0.047(2) 0.040(2) -0.0229(18) 0.0021(16) -0.0036(16) C02C 0.0333(19) 0.036(2) 0.039(2) -0.0127(16) 0.0023(16) -0.0041(15) C02D 0.0268(18) 0.044(2) 0.035(2) -0.0079(16) 0.0012(15) -0.0061(15) C02E 0.0285(18) 0.046(2) 0.036(2) -0.0174(17) -0.0004(15) -0.0084(15) C02F 0.038(2) 0.0293(18) 0.038(2) -0.0066(15) 0.0068(16) -0.0043(15) C02G 0.0239(18) 0.053(2) 0.047(2) -0.0160(19) 0.0012(16) -0.0036(16) C02H 0.0267(18) 0.044(2) 0.040(2) -0.0113(17) -0.0002(15) -0.0020(15) C02I 0.036(2) 0.037(2) 0.043(2) -0.0091(17) 0.0071(17) -0.0034(16) C02J 0.0300(19) 0.052(2) 0.041(2) -0.0155(18) -0.0011(16) -0.0158(17) C02K 0.049(2) 0.041(2) 0.040(2) -0.0112(18) 0.0066(19) -0.0044(18) C02L 0.034(2) 0.049(2) 0.040(2) -0.0067(18) 0.0049(17) -0.0064(17) C02M 0.038(2) 0.059(3) 0.041(2) -0.019(2) 0.0060(18) -0.0072(19) C02N 0.043(2) 0.051(3) 0.044(2) -0.0168(19) 0.0095(19) 0.0011(19) C02O 0.036(2) 0.073(3) 0.039(2) -0.020(2) -0.0027(18) -0.008(2) C02P 0.040(2) 0.047(2) 0.044(2) -0.0123(18) 0.0047(18) -0.0105(18) C02Q 0.040(2) 0.056(3) 0.035(2) -0.0100(19) 0.0103(17) 0.0078(19) C02R 0.0259(19) 0.065(3) 0.042(2) -0.016(2) 0.0067(16) -0.0144(18) C02S 0.048(2) 0.049(2) 0.042(2) -0.0196(19) -0.0002(19) -0.0041(19) C02T 0.033(2) 0.073(3) 0.049(3) -0.015(2) 0.0049(19) -0.012(2) N02U 0.127(6) 0.067(4) 0.142(6) -0.066(4) -0.067(5) 0.006(4) C02V 0.046(2) 0.048(2) 0.049(2) -0.018(2) -0.0027(19) -0.0072(19) C02W 0.045(3) 0.056(3) 0.051(3) -0.012(2) 0.010(2) -0.013(2) C02X 0.045(3) 0.068(3) 0.050(3) -0.022(2) 0.008(2) -0.014(2) C02Y 0.048(3) 0.059(3) 0.062(3) -0.016(2) -0.021(2) -0.002(2) C02Z 0.050(3) 0.056(3) 0.075(4) -0.027(3) 0.001(2) 0.009(2) C030 0.063(3) 0.060(3) 0.045(3) -0.013(2) 0.019(2) -0.016(2) C031 0.189(11) 0.038(3) 0.119(6) -0.040(4) -0.074(7) -0.007(4) C032 0.087(5) 0.074(4) 0.114(6) -0.048(5) -0.051(5) 0.025(4) C033 0.052(3) 0.087(4) 0.056(3) 0.005(3) -0.016(2) -0.028(3) C034 0.066(3) 0.067(3) 0.055(3) -0.017(3) 0.001(2) -0.022(3) C035 0.055(3) 0.100(5) 0.049(3) -0.031(3) 0.014(2) -0.007(3) N036 0.122(6) 0.101(5) 0.112(6) -0.022(5) -0.056(5) 0.022(4) C037 0.044(3) 0.083(4) 0.060(3) 0.009(3) 0.018(2) 0.010(3) C038 0.079(4) 0.056(3) 0.073(4) -0.011(3) -0.012(3) -0.011(3) C039 0.040(3) 0.108(5) 0.122(6) -0.074(5) 0.026(3) -0.025(3) C03A 0.038(3) 0.081(4) 0.103(5) 0.016(4) -0.011(3) -0.016(3) C03B 0.078(4) 0.100(5) 0.069(4) -0.030(4) 0.006(3) -0.026(4) C03C 0.177(11) 0.095(7) 0.132(9) -0.034(6) -0.018(8) 0.009(7) C03D 0.112(7) 0.297(16) 0.335(18) -0.264(16) -0.157(10) 0.126(9) C03E 0.197(12) 0.126(8) 0.247(14) -0.132(10) -0.035(11) -0.055(8) C03F 0.42(3) 0.140(10) 0.35(2) -0.146(13) -0.31(2) 0.197(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C00B O001 C017 116.1(2) C00E O002 C014 117.5(2) C012 O003 C01B 116.6(2) C00S O004 C01L 116.6(2) C00K O005 C01N 119.0(2) C00D O006 C01R 118.6(3) C00X O007 C01Q 117.6(2) C00H O008 C01S 117.9(3) C00Q O009 C01I 118.1(2) C00U O00A C020 117.6(3) O001 C00B C00T 117.2(3) O001 C00B C016 122.7(3) C00T C00B C016 120.1(3) C00D C00C H00C 119.0 C00I C00C H00C 119.0 C00I C00C C00D 121.9(3) O006 C00D C00C 123.9(3) O006 C00D C00M 116.5(3) C00C C00D C00M 119.6(3) O002 C00E C00I 116.7(3) O002 C00E C00J 123.8(3) C00J C00E C00I 119.5(3) C00S C00F C01H 120.7(3) C00V C00F C00S 118.6(3) C00V C00F C01H 120.7(3) C00L C00G C01E 118.9(3) C00X C00G C00L 119.0(3) C00X C00G C01E 122.0(3) O008 C00H C00Z 123.3(3) C00R C00H O008 116.5(3) C00R C00H C00Z 120.2(3) C00C C00I C00E 118.5(3) C00C C00I C00N 121.7(3) C00E C00I C00N 119.7(3) C00E C00J H00J 119.1 C00M C00J C00E 121.8(3) C00M C00J H00J 119.1 O005 C00K C00V 123.7(3) O005 C00K C015 116.0(3) C015 C00K C00V 120.4(3) C00G C00L H00L 119.7 C00Q C00L C00G 120.6(3) C00Q C00L H00L 119.7 C00D C00M C013 120.7(3) C00J C00M C00D 118.6(3) C00J C00M C013 120.7(3) C00I C00N H00A 109.6 C00I C00N H00B 109.6 H00A C00N H00B 108.1 C015 C00N C00I 110.4(2) C015 C00N H00A 109.6 C015 C00N H00B 109.6 C00Q C00O C00Y 118.7(3) C00Q C00O C01H 121.2(3) C00Y C00O C01H 120.1(3) C012 C00P C013 121.1(3) C019 C00P C012 118.5(3) C019 C00P C013 120.4(3) O009 C00Q C00L 123.1(3) O009 C00Q C00O 116.3(3) C00O C00Q C00L 120.6(3) C00H C00R C016 119.3(3) C00H C00R C01E 121.6(3) C016 C00R C01E 119.1(3) O004 C00S C00F 116.8(3) O004 C00S C011 122.8(3) C011 C00S C00F 120.3(3) C00B C00T C00Z 119.0(3) C00B C00T C01F 121.5(3) C00Z C00T C01F 119.5(3) O00A C00U C00W 115.9(3) O00A C00U C019 123.9(3) C019 C00U C00W 120.2(3) C00F C00V C00K 120.9(3) C00F C00V H00V 119.5 C00K C00V H00V 119.5 C00U C00W C01F 121.2(3) C010 C00W C00U 118.2(3) C010 C00W C01F 120.6(3) O007 C00X C00Y 122.8(3) C00G C00X O007 116.6(3) C00G C00X C00Y 120.6(3) C00O C00Y H00Y 119.8 C00X C00Y C00O 120.5(3) C00X C00Y H00Y 119.8 C00H C00Z C00T 120.5(3) C00H C00Z H00Z 119.7 C00T C00Z H00Z 119.7 C00W C010 H010 119.1 C012 C010 C00W 121.9(3) C012 C010 H010 119.1 C00S C011 H011 119.5 C00S C011 C015 121.1(3) C015 C011 H011 119.5 O003 C012 C00P 115.9(3) O003 C012 C010 124.1(3) C010 C012 C00P 119.9(3) C00M C013 H01A 109.4 C00M C013 H01B 109.4 C00P C013 C00M 111.3(3) C00P C013 H01A 109.4 C00P C013 H01B 109.4 H01A C013 H01B 108.0 O002 C014 H01C 110.0 O002 C014 H01D 110.0 O002 C014 C01J 108.6(2) H01C C014 H01D 108.4 C01J C014 H01C 110.0 C01J C014 H01D 110.0 C00K C015 C00N 120.7(3) C00K C015 C011 118.7(3) C011 C015 C00N 120.5(3) C00B C016 C00R 120.9(3) C00B C016 H016 119.5 C00R C016 H016 119.5 O001 C017 H01E 109.6 O001 C017 H01F 109.6 O001 C017 C01D 110.5(3) H01E C017 H01F 108.1 C01D C017 H01E 109.6 C01D C017 H01F 109.6 H01G C018 H01H 107.6 C01A C018 H01G 108.7 C01A C018 H01H 108.7 C01G C018 H01G 108.7 C01G C018 H01H 108.7 C01G C018 C01A 114.3(3) C00P C019 H019 119.4 C00U C019 C00P 121.3(3) C00U C019 H019 119.4 C018 C01A H01I 109.7 C018 C01A H01J 109.7 H01I C01A H01J 108.2 C01B C01A C018 109.8(3) C01B C01A H01I 109.7 C01B C01A H01J 109.7 O003 C01B C01A 108.6(2) O003 C01B H01K 110.0 O003 C01B H01L 110.0 C01A C01B H01K 110.0 C01A C01B H01L 110.0 H01K C01B H01L 108.4 H01M C01C H01N 107.7 C01G C01C H01M 108.8 C01G C01C H01N 108.8 C02B C01C H01M 108.8 C02B C01C H01N 108.8 C02B C01C C01G 113.8(3) C017 C01D H01O 109.5 C017 C01D H01P 109.5 C017 C01D C01M 110.6(3) H01O C01D H01P 108.1 C01M C01D H01O 109.5 C01M C01D H01P 109.5 C00G C01E H01Q 109.8 C00G C01E H01R 109.8 C00R C01E C00G 109.5(2) C00R C01E H01Q 109.8 C00R C01E H01R 109.8 H01Q C01E H01R 108.2 C00T C01F H01S 109.2 C00T C01F H01T 109.2 C00W C01F C00T 112.2(2) C00W C01F H01S 109.2 C00W C01F H01T 109.2 H01S C01F H01T 107.9 C018 C01G C01C 111.7(3) C018 C01G H01U 109.3 C018 C01G H01V 109.3 C01C C01G H01U 109.3 C01C C01G H01V 109.3 H01U C01G H01V 107.9 C00F C01H C00O 113.1(2) C00F C01H H01W 109.0 C00F C01H H01X 109.0 C00O C01H H01W 109.0 C00O C01H H01X 109.0 H01W C01H H01X 107.8 O009 C01I H01Y 110.2 O009 C01I H 110.2 O009 C01I C022 107.6(3) H01Y C01I H 108.5 C022 C01I H01Y 110.2 C022 C01I H 110.2 C014 C01J H01Z 109.1 C014 C01J HA 109.1 C014 C01J C01P 112.6(3) H01Z C01J HA 107.8 C01P C01J H01Z 109.1 C01P C01J HA 109.1 H01 C01K HB 107.7 C01W C01K H01 108.9 C01W C01K HB 108.9 C01W C01K C01X 113.5(3) C01X C01K H01 108.9 C01X C01K HB 108.9 O004 C01L H0AA 109.8 O004 C01L HC 109.8 O004 C01L C01Y 109.6(3) H0AA C01L HC 108.2 C01Y C01L H0AA 109.8 C01Y C01L HC 109.8 C01D C01M H1AA 108.6 C01D C01M HD 108.6 H1AA C01M HD 107.6 C01T C01M C01D 114.5(3) C01T C01M H1AA 108.6 C01T C01M HD 108.6 O005 C01N H2AA 110.1 O005 C01N HE 110.1 O005 C01N C01V 108.2(3) H2AA C01N HE 108.4 C01V C01N H2AA 110.1 C01V C01N HE 110.1 H3AA C01O HF 107.7 C01P C01O H3AA 108.8 C01P C01O HF 108.8 C01P C01O C026 113.7(3) C026 C01O H3AA 108.8 C026 C01O HF 108.8 C01J C01P H4AA 109.1 C01J C01P HG 109.1 C01O C01P C01J 112.6(3) C01O C01P H4AA 109.1 C01O C01P HG 109.1 H4AA C01P HG 107.8 O007 C01Q H5AA 110.0 O007 C01Q HH 110.0 O007 C01Q C01W 108.4(3) H5AA C01Q HH 108.4 C01W C01Q H5AA 110.0 C01W C01Q HH 110.0 O006 C01R H6AA 110.3 O006 C01R HI 110.3 O006 C01R C02E 107.0(3) H6AA C01R HI 108.6 C02E C01R H6AA 110.3 C02E C01R HI 110.3 O008 C01S H7AA 110.3 O008 C01S HJ 110.3 O008 C01S C021 107.3(3) H7AA C01S HJ 108.5 C021 C01S H7AA 110.3 C021 C01S HJ 110.3 C01M C01T H8AA 109.0 C01M C01T HK 109.0 C01M C01T C025 113.0(3) H8AA C01T HK 107.8 C025 C01T H8AA 109.0 C025 C01T HK 109.0 H9AA C01U HL 107.6 C024 C01U H9AA 108.7 C024 C01U HL 108.7 C024 C01U C02A 114.3(3) C02A C01U H9AA 108.7 C02A C01U HL 108.7 C01N C01V H0BA 109.3 C01N C01V HM 109.3 H0BA C01V HM 108.0 C023 C01V C01N 111.5(3) C023 C01V H0BA 109.3 C023 C01V HM 109.3 C01K C01W H1BA 109.3 C01K C01W HN 109.3 C01Q C01W C01K 111.7(3) C01Q C01W H1BA 109.3 C01Q C01W HN 109.3 H1BA C01W HN 107.9 C01K C01X H2BA 109.0 C01K C01X HO 109.0 H2BA C01X HO 107.8 C02C C01X C01K 113.0(3) C02C C01X H2BA 109.0 C02C C01X HO 109.0 C01L C01Y H3BA 109.6 C01L C01Y HP 109.6 C01L C01Y C02F 110.2(3) H3BA C01Y HP 108.1 C02F C01Y H3BA 109.6 C02F C01Y HP 109.6 H4BA C01Z HQ 107.7 C029 C01Z H4BA 108.9 C029 C01Z HQ 108.9 C029 C01Z C02H 113.3(3) C02H C01Z H4BA 108.9 C02H C01Z HQ 108.9 O00A C020 H02A 110.3 O00A C020 H02B 110.3 O00A C020 C02Q 107.0(3) H02A C020 H02B 108.6 C02Q C020 H02A 110.3 C02Q C020 H02B 110.3 C01S C021 H02C 109.4 C01S C021 H02D 109.4 H02C C021 H02D 108.0 C029 C021 C01S 111.4(3) C029 C021 H02C 109.4 C029 C021 H02D 109.4 C01I C022 H02E 108.8 C01I C022 H02F 108.8 C01I C022 C028 113.7(3) H02E C022 H02F 107.7 C028 C022 H02E 108.8 C028 C022 H02F 108.8 C01V C023 H02G 108.7 C01V C023 H02H 108.7 C01V C023 C024 114.1(3) H02G C023 H02H 107.6 C024 C023 H02G 108.7 C024 C023 H02H 108.7 C01U C024 C023 112.8(3) C01U C024 H02I 109.0 C01U C024 H02J 109.0 C023 C024 H02I 109.0 C023 C024 H02J 109.0 H02I C024 H02J 107.8 C01T C025 H02K 108.6 C01T C025 H02L 108.6 C01T C025 C02N 114.6(3) H02K C025 H02L 107.6 C02N C025 H02K 108.6 C02N C025 H02L 108.6 C01O C026 H02M 108.9 C01O C026 H02N 108.9 H02M C026 H02N 107.7 C02D C026 C01O 113.3(3) C02D C026 H02M 108.9 C02D C026 H02N 108.9 H02O C027 H02P 107.7 C02F C027 H02O 108.8 C02F C027 H02P 108.8 C02I C027 H02O 108.8 C02I C027 H02P 108.8 C02I C027 C02F 113.9(3) C022 C028 H02Q 109.2 C022 C028 H02R 109.2 C022 C028 C02J 112.2(3) H02Q C028 H02R 107.9 C02J C028 H02Q 109.2 C02J C028 H02R 109.2 C01Z C029 H02S 109.0 C01Z C029 H02T 109.0 C021 C029 C01Z 112.9(3) C021 C029 H02S 109.0 C021 C029 H02T 109.0 H02S C029 H02T 107.8 C01U C02A H02U 109.1 C01U C02A H02V 109.1 C01U C02A C02R 112.4(3) H02U C02A H02V 107.9 C02R C02A H02U 109.1 C02R C02A H02V 109.1 C01C C02B H02W 109.2 C01C C02B H02X 109.2 C01C C02B C02M 112.1(3) H02W C02B H02X 107.9 C02M C02B H02W 109.2 C02M C02B H02X 109.2 C01X C02C H02Y 108.7 C01X C02C HR 108.7 C01X C02C C02P 114.3(3) H02Y C02C HR 107.6 C02P C02C H02Y 108.7 C02P C02C HR 108.7 C026 C02D H02Z 109.0 C026 C02D HS 109.0 C026 C02D C02L 112.9(3) H02Z C02D HS 107.8 C02L C02D H02Z 109.0 C02L C02D HS 109.0 C01R C02E H02 109.0 C01R C02E HT 109.0 C01R C02E C02S 113.1(3) H02 C02E HT 107.8 C02S C02E H02 109.0 C02S C02E HT 109.0 C01Y C02F H5BA 108.7 C01Y C02F HU 108.7 C027 C02F C01Y 114.1(3) C027 C02F H5BA 108.7 C027 C02F HU 108.7 H5BA C02F HU 107.6 H6BA C02G HV 107.8 C02H C02G H6BA 109.0 C02H C02G HV 109.0 C02H C02G C02T 113.0(4) C02T C02G H6BA 109.0 C02T C02G HV 109.0 C01Z C02H H7BA 109.0 C01Z C02H HW 109.0 C02G C02H C01Z 113.1(3) C02G C02H H7BA 109.0 C02G C02H HW 109.0 H7BA C02H HW 107.8 C027 C02I H8BA 108.6 C027 C02I HX 108.6 C027 C02I C02K 114.6(4) H8BA C02I HX 107.6 C02K C02I H8BA 108.6 C02K C02I HX 108.6 C028 C02J H9BA 108.1 C028 C02J HY 108.1 H9BA C02J HY 107.3 C02X C02J C028 116.6(4) C02X C02J H9BA 108.1 C02X C02J HY 108.1 C02I C02K H0CA 108.6 C02I C02K HZ 108.6 H0CA C02K HZ 107.6 C02W C02K C02I 114.6(4) C02W C02K H0CA 108.6 C02W C02K HZ 108.6 C02D C02L H1CA 109.5 C02D C02L H5DA 109.5 C02D C02L H6DA 109.5 H1CA C02L H5DA 109.5 H1CA C02L H6DA 109.5 H5DA C02L H6DA 109.5 C02B C02M H2CA 109.5 C02B C02M H7DA 109.5 C02B C02M H8DA 109.5 H2CA C02M H7DA 109.5 H2CA C02M H8DA 109.5 H7DA C02M H8DA 109.5 C025 C02N H3CA 108.9 C025 C02N H9DA 108.9 H3CA C02N H9DA 107.7 C035 C02N C025 113.3(4) C035 C02N H3CA 108.9 C035 C02N H9DA 108.9 H4CA C02O H0EA 108.0 C02V C02O H4CA 109.4 C02V C02O H0EA 109.4 C02Y C02O H4CA 109.4 C02Y C02O H0EA 109.4 C02Y C02O C02V 111.3(4) C02C C02P H5CA 109.0 C02C C02P H1EA 109.0 H5CA C02P H1EA 107.8 C030 C02P C02C 113.1(4) C030 C02P H5CA 109.0 C030 C02P H1EA 109.0 C020 C02Q H6CA 108.6 C020 C02Q H2EA 108.6 H6CA C02Q H2EA 107.6 C037 C02Q C020 114.8(4) C037 C02Q H6CA 108.6 C037 C02Q H2EA 108.6 C02A C02R H7CA 109.5 C02A C02R H3EA 109.5 C02A C02R H4EA 109.5 H7CA C02R H3EA 109.5 H7CA C02R H4EA 109.5 H3EA C02R H4EA 109.5 C02E C02S H8CA 108.6 C02E C02S H5EA 108.6 H8CA C02S H5EA 107.6 C02V C02S C02E 114.5(4) C02V C02S H8CA 108.6 C02V C02S H5EA 108.6 C02G C02T H9CA 109.5 C02G C02T H6EA 109.5 C02G C02T H7EA 109.5 H9CA C02T H6EA 109.5 H9CA C02T H7EA 109.5 H6EA C02T H7EA 109.5 C02O C02V H0DA 109.0 C02O C02V H8EA 109.0 C02S C02V C02O 112.8(4) C02S C02V H0DA 109.0 C02S C02V H8EA 109.0 H0DA C02V H8EA 107.8 C02K C02W H1DA 109.5 C02K C02W H9EA 109.5 C02K C02W H0FA 109.5 H1DA C02W H9EA 109.5 H1DA C02W H0FA 109.5 H9EA C02W H0FA 109.5 C02J C02X H2DA 108.7 C02J C02X H1FA 108.7 C02J C02X C034 114.0(4) H2DA C02X H1FA 107.6 C034 C02X H2DA 108.7 C034 C02X H1FA 108.7 C02O C02Y H3DA 108.9 C02O C02Y H2FA 108.9 H3DA C02Y H2FA 107.7 C033 C02Y C02O 113.6(5) C033 C02Y H3DA 108.9 C033 C02Y H2FA 108.9 H4DA C02Z H3FA 107.5 C039 C02Z H4DA 108.5 C039 C02Z H3FA 108.5 C03A C02Z H4DA 108.5 C03A C02Z H3FA 108.5 C03A C02Z C039 115.2(5) C02P C030 H03A 109.5 C02P C030 H03B 109.5 C02P C030 H03C 109.5 H03A C030 H03B 109.5 H03A C030 H03C 109.5 H03B C030 H03C 109.5 N02U C031 C03D 166.0(10) N036 C032 C03E 177.3(9) C02Y C033 H03D 109.5 C02Y C033 H03E 109.5 C02Y C033 H03F 109.5 H03D C033 H03E 109.5 H03D C033 H03F 109.5 H03E C033 H03F 109.5 C02X C034 H03G 108.4 C02X C034 H03H 108.4 H03G C034 H03H 107.5 C03B C034 C02X 115.3(5) C03B C034 H03G 108.4 C03B C034 H03H 108.4 C02N C035 H03I 109.5 C02N C035 H03J 109.5 C02N C035 H03K 109.5 H03I C035 H03J 109.5 H03I C035 H03K 109.5 H03J C035 H03K 109.5 C02Q C037 H03L 107.9 C02Q C037 H03M 107.9 H03L C037 H03M 107.2 C038 C037 C02Q 117.5(5) C038 C037 H03L 107.9 C038 C037 H03M 107.9 C037 C038 H03N 109.0 C037 C038 H03O 109.0 C037 C038 C03A 112.9(5) H03N C038 H03O 107.8 C03A C038 H03N 109.0 C03A C038 H03O 109.0 C02Z C039 H03P 109.5 C02Z C039 H03Q 109.5 C02Z C039 H03R 109.5 H03P C039 H03Q 109.5 H03P C039 H03R 109.5 H03Q C039 H03R 109.5 C02Z C03A C038 109.4(6) C02Z C03A H03S 109.8 C02Z C03A H03T 109.8 C038 C03A H03S 109.8 C038 C03A H03T 109.8 H03S C03A H03T 108.2 C034 C03B H03U 109.5 C034 C03B H03V 109.5 C034 C03B H03W 109.5 H03U C03B H03V 109.5 H03U C03B H03W 109.5 H03V C03B H03W 109.5 C03E C03C H03X 114.9 C03E C03C C03F 130.3(11) C03F C03C H03X 114.9 C031 C03D H03Y 133.2 C03F C03D C031 93.6(15) C03F C03D H03Y 133.2 C032 C03E H03Z 119.0 C03C C03E C032 121.9(9) C03C C03E H03Z 119.0 C03C C03F H03 133.3 C03D C03F C03C 93.4(16) C03D C03F H03 133.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O001 C00B 1.381(3) O001 C017 1.424(4) O002 C00E 1.369(4) O002 C014 1.434(3) O003 C012 1.379(4) O003 C01B 1.436(4) O004 C00S 1.382(4) O004 C01L 1.429(4) O005 C00K 1.378(4) O005 C01N 1.426(4) O006 C00D 1.370(4) O006 C01R 1.428(4) O007 C00X 1.389(4) O007 C01Q 1.430(4) O008 C00H 1.386(4) O008 C01S 1.426(4) O009 C00Q 1.381(4) O009 C01I 1.428(4) O00A C00U 1.378(4) O00A C020 1.429(4) C00B C00T 1.392(5) C00B C016 1.392(4) C00C H00C 0.9300 C00C C00D 1.399(4) C00C C00I 1.382(5) C00D C00M 1.406(4) C00E C00I 1.414(4) C00E C00J 1.398(4) C00F C00S 1.397(4) C00F C00V 1.396(4) C00F C01H 1.521(4) C00G C00L 1.395(4) C00G C00X 1.379(5) C00G C01E 1.521(4) C00H C00R 1.384(5) C00H C00Z 1.400(4) C00I C00N 1.517(4) C00J H00J 0.9300 C00J C00M 1.386(5) C00K C00V 1.397(4) C00K C015 1.393(4) C00L H00L 0.9300 C00L C00Q 1.390(4) C00M C013 1.517(4) C00N H00A 0.9700 C00N H00B 0.9700 C00N C015 1.514(4) C00O C00Q 1.385(5) C00O C00Y 1.401(4) C00O C01H 1.521(4) C00P C012 1.401(4) C00P C013 1.513(4) C00P C019 1.395(5) C00R C016 1.397(4) C00R C01E 1.520(4) C00S C011 1.392(4) C00T C00Z 1.404(4) C00T C01F 1.516(4) C00U C00W 1.402(4) C00U C019 1.390(4) C00V H00V 0.9300 C00W C010 1.389(4) C00W C01F 1.515(4) C00X C00Y 1.394(4) C00Y H00Y 0.9300 C00Z H00Z 0.9300 C010 H010 0.9300 C010 C012 1.386(4) C011 H011 0.9300 C011 C015 1.395(4) C013 H01A 0.9700 C013 H01B 0.9700 C014 H01C 0.9700 C014 H01D 0.9700 C014 C01J 1.500(5) C016 H016 0.9300 C017 H01E 0.9700 C017 H01F 0.9700 C017 C01D 1.515(4) C018 H01G 0.9700 C018 H01H 0.9700 C018 C01A 1.532(4) C018 C01G 1.515(4) C019 H019 0.9300 C01A H01I 0.9700 C01A H01J 0.9700 C01A C01B 1.507(4) C01B H01K 0.9700 C01B H01L 0.9700 C01C H01M 0.9700 C01C H01N 0.9700 C01C C01G 1.528(5) C01C C02B 1.519(5) C01D H01O 0.9700 C01D H01P 0.9700 C01D C01M 1.517(5) C01E H01Q 0.9700 C01E H01R 0.9700 C01F H01S 0.9700 C01F H01T 0.9700 C01G H01U 0.9700 C01G H01V 0.9700 C01H H01W 0.9700 C01H H01X 0.9700 C01I H01Y 0.9700 C01I H 0.9700 C01I C022 1.506(4) C01J H01Z 0.9700 C01J HA 0.9700 C01J C01P 1.534(4) C01K H01 0.9700 C01K HB 0.9700 C01K C01W 1.518(5) C01K C01X 1.525(5) C01L H0AA 0.9700 C01L HC 0.9700 C01L C01Y 1.515(4) C01M H1AA 0.9700 C01M HD 0.9700 C01M C01T 1.518(4) C01N H2AA 0.9700 C01N HE 0.9700 C01N C01V 1.515(4) C01O H3AA 0.9700 C01O HF 0.9700 C01O C01P 1.522(5) C01O C026 1.526(4) C01P H4AA 0.9700 C01P HG 0.9700 C01Q H5AA 0.9700 C01Q HH 0.9700 C01Q C01W 1.506(4) C01R H6AA 0.9700 C01R HI 0.9700 C01R C02E 1.510(5) C01S H7AA 0.9700 C01S HJ 0.9700 C01S C021 1.526(4) C01T H8AA 0.9700 C01T HK 0.9700 C01T C025 1.518(5) C01U H9AA 0.9700 C01U HL 0.9700 C01U C024 1.522(5) C01U C02A 1.522(5) C01V H0BA 0.9700 C01V HM 0.9700 C01V C023 1.514(4) C01W H1BA 0.9700 C01W HN 0.9700 C01X H2BA 0.9700 C01X HO 0.9700 C01X C02C 1.519(5) C01Y H3BA 0.9700 C01Y HP 0.9700 C01Y C02F 1.521(5) C01Z H4BA 0.9700 C01Z HQ 0.9700 C01Z C029 1.529(5) C01Z C02H 1.530(5) C020 H02A 0.9700 C020 H02B 0.9700 C020 C02Q 1.517(5) C021 H02C 0.9700 C021 H02D 0.9700 C021 C029 1.521(5) C022 H02E 0.9700 C022 H02F 0.9700 C022 C028 1.514(5) C023 H02G 0.9700 C023 H02H 0.9700 C023 C024 1.524(5) C024 H02I 0.9700 C024 H02J 0.9700 C025 H02K 0.9700 C025 H02L 0.9700 C025 C02N 1.523(5) C026 H02M 0.9700 C026 H02N 0.9700 C026 C02D 1.519(5) C027 H02O 0.9700 C027 H02P 0.9700 C027 C02F 1.515(5) C027 C02I 1.511(5) C028 H02Q 0.9700 C028 H02R 0.9700 C028 C02J 1.523(5) C029 H02S 0.9700 C029 H02T 0.9700 C02A H02U 0.9700 C02A H02V 0.9700 C02A C02R 1.526(5) C02B H02W 0.9700 C02B H02X 0.9700 C02B C02M 1.531(6) C02C H02Y 0.9700 C02C HR 0.9700 C02C C02P 1.525(5) C02D H02Z 0.9700 C02D HS 0.9700 C02D C02L 1.531(5) C02E H02 0.9700 C02E HT 0.9700 C02E C02S 1.544(5) C02F H5BA 0.9700 C02F HU 0.9700 C02G H6BA 0.9700 C02G HV 0.9700 C02G C02H 1.518(5) C02G C02T 1.529(6) C02H H7BA 0.9700 C02H HW 0.9700 C02I H8BA 0.9700 C02I HX 0.9700 C02I C02K 1.514(5) C02J H9BA 0.9700 C02J HY 0.9700 C02J C02X 1.487(6) C02K H0CA 0.9700 C02K HZ 0.9700 C02K C02W 1.508(6) C02L H1CA 0.9600 C02L H5DA 0.9600 C02L H6DA 0.9600 C02M H2CA 0.9600 C02M H7DA 0.9600 C02M H8DA 0.9600 C02N H3CA 0.9700 C02N H9DA 0.9700 C02N C035 1.516(7) C02O H4CA 0.9700 C02O H0EA 0.9700 C02O C02V 1.535(6) C02O C02Y 1.512(7) C02P H5CA 0.9700 C02P H1EA 0.9700 C02P C030 1.516(6) C02Q H6CA 0.9700 C02Q H2EA 0.9700 C02Q C037 1.512(6) C02R H7CA 0.9600 C02R H3EA 0.9600 C02R H4EA 0.9600 C02S H8CA 0.9700 C02S H5EA 0.9700 C02S C02V 1.493(6) C02T H9CA 0.9600 C02T H6EA 0.9600 C02T H7EA 0.9600 N02U C031 1.084(11) C02V H0DA 0.9700 C02V H8EA 0.9700 C02W H1DA 0.9600 C02W H9EA 0.9600 C02W H0FA 0.9600 C02X H2DA 0.9700 C02X H1FA 0.9700 C02X C034 1.541(7) C02Y H3DA 0.9700 C02Y H2FA 0.9700 C02Y C033 1.490(7) C02Z H4DA 0.9700 C02Z H3FA 0.9700 C02Z C039 1.497(7) C02Z C03A 1.476(8) C030 H03A 0.9600 C030 H03B 0.9600 C030 H03C 0.9600 C031 C03D 1.807(17) C032 N036 1.085(10) C032 C03E 1.483(14) C033 H03D 0.9600 C033 H03E 0.9600 C033 H03F 0.9600 C034 H03G 0.9700 C034 H03H 0.9700 C034 C03B 1.440(8) C035 H03I 0.9600 C035 H03J 0.9600 C035 H03K 0.9600 C037 H03L 0.9700 C037 H03M 0.9700 C037 C038 1.380(9) C038 H03N 0.9700 C038 H03O 0.9700 C038 C03A 1.595(8) C039 H03P 0.9600 C039 H03Q 0.9600 C039 H03R 0.9600 C03A H03S 0.9700 C03A H03T 0.9700 C03B H03U 0.9600 C03B H03V 0.9600 C03B H03W 0.9600 C03C H03X 0.9300 C03C C03E 1.329(13) C03C C03F 1.81(2) C03D H03Y 0.9300 C03D C03F 1.087(15) C03E H03Z 0.9300 C03F H03 0.9300 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 0.339 0.151 0.768 9.6 0.1 2 0.396 0.782 0.086 16.2 0.1 3 0.604 0.218 0.914 16.2 0.1 4 0.661 0.849 0.232 9.6 0.1