#------------------------------------------------------------------------------ #$Date: 2023-01-27 04:12:34 +0200 (Fri, 27 Jan 2023) $ #$Revision: 280630 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246201.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_7246201 loop_ _publ_author_name 'Nomura, Miku' 'Begum, Zubeda' 'Seki, Chigusa' 'Okuyama, Yuko' 'Kwon, Eunsang' 'Uwai, Koji' 'Tokiwa, Michio' 'Tokiwa, Suguru' 'Takeshita, Mitsuhiro' 'Nakano, Hiroto' _publ_section_title ; Thiourea fused \g-amino alcohol organocatalysts for asymmetric Mannich reaction of \b-keto active methylene compounds with imines ; _journal_issue 6 _journal_name_full 'RSC Advances' _journal_page_first 3715 _journal_page_last 3722 _journal_paper_doi 10.1039/D2RA08317E _journal_volume 13 _journal_year 2023 _chemical_absolute_configuration ad _chemical_formula_moiety 'C28 H27 F6 N3 O S' _chemical_formula_sum 'C28 H27 F6 N3 O S' _chemical_formula_weight 567.58 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2022-06-14 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _audit_update_record ; 2022-06-14 deposited with the CCDC. 2023-01-19 downloaded from the CCDC. ; _cell_angle_alpha 98.031(6) _cell_angle_beta 98.938(6) _cell_angle_gamma 90.963(6) _cell_formula_units_Z 2 _cell_length_a 9.2836(7) _cell_length_b 10.9381(7) _cell_length_c 13.6479(10) _cell_measurement_reflns_used 4831 _cell_measurement_temperature 100(1) _cell_measurement_theta_max 66.79 _cell_measurement_theta_min 3.31 _cell_volume 1354.57(17) _computing_cell_refinement 'SAINT V8.40B (Bruker AXS Inc., 2017)' _computing_data_collection 'Bruker Instrument Service V8.5.0 (Bruker AXS Inc., 2021)' _computing_data_reduction 'SAINT V8.40B (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/4 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT V2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(1) _diffrn_detector_area_resol_mean 7.37 _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1467 _diffrn_reflns_av_unetI/netI 0.1511 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 15416 _diffrn_reflns_point_group_measured_fraction_full 0.887 _diffrn_reflns_point_group_measured_fraction_max 0.899 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 66.981 _diffrn_reflns_theta_min 3.312 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.671 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.4809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1239 before and 0.0887 after correction. The Ratio of minimum to maximum transmission is 0.6388. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.392 _exptl_crystal_description needle _exptl_crystal_F_000 588 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.552 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.088 _refine_ls_abs_structure_details ; Flack x determined using 1762 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.10(3) _refine_ls_extinction_coef 0.0009(7) _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 0.998 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 716 _refine_ls_number_reflns 8669 _refine_ls_number_restraints 519 _refine_ls_restrained_S_all 0.988 _refine_ls_R_factor_all 0.1264 _refine_ls_R_factor_gt 0.0826 _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^)+(0.0970P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1954 _refine_ls_wR_factor_ref 0.2257 _reflns_Friedel_coverage 0.813 _reflns_Friedel_fraction_full 0.796 _reflns_Friedel_fraction_max 0.806 _reflns_number_gt 5535 _reflns_number_total 8669 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ra08317e2.cif _cod_data_source_block p1_a _cod_database_code 7246201 _shelxl_version_number 2013-4 _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 0.967 _shelx_estimated_absorpt_t_min 0.764 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All O(H) groups 2. Restrained distances N1-H1 0.9 with sigma of 0.02 N00B-H00B 0.9 with sigma of 0.02 N00G-H00G 0.9 with sigma of 0.02 N00H-H00H 0.9 with sigma of 0.02 C00U-H1 1.87 with sigma of 0.04 C01U-H1 1.82 with sigma of 0.04 C01H-H00B 1.8 with sigma of 0.04 C01S-H00B 1.85 with sigma of 0.04 C00O-H00G 1.91 with sigma of 0.04 C01U-H00G 1.82 with sigma of 0.04 C00X-H00H 1.93 with sigma of 0.04 C01H-H00H 1.83 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4.a Ternary CH refined with riding coordinates: C00O(H00O), C00X(H00X) 4.b Secondary CH2 refined with riding coordinates: C012(H01L,H01M), C015(H01A,H01B), C018(H01C,H01D), C01D(H01S,H01T), C01E(H01E, H01F), C01J(H01G,H01H), C01L(H01U,H01V), C01M(H01W,H01X), C01Q(H01J,H01K), C020(H02A,H02B) 4.c Aromatic/amide H refined with riding coordinates: C00P(H00P), C00R(H00R), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C016(H016), C019(H019), C01A(H01O), C01B(H01P), C01C(H01Q), C01I(H01I), C01N(H01N), C01O(H01), C01P(H3), C01R(H01R), C01W(H4), C01X(H5), C01Y(H01Y), C01Z(H01Z), C021(H021), C023(H023), C024(H024), C025(H025), C026(H026) 4.d Tetrahedral OH refined with riding coordinates: O2(H2), O1(H1A) ; _shelx_res_file ; TITL p1_a.res in P1 REM Old TITL p1 in P1 REM SHELXT solution in P1: R1 0.156, Rweak 0.055, Alpha 0.000 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.129 ( 0.031 ) from 1901 Parsons' quotients REM Formula found by SHELXT: C55 F14 N6 O S2 REM HFIX R2N-H CELL 1.54178 9.2836 10.9381 13.6479 98.031 98.938 90.963 ZERR 2 0.0007 0.0007 0.001 0.006 0.006 0.006 LATT -1 SFAC C H F N O S UNIT 56 54 12 6 2 2 DFIX 0.9 N1 H1 DANG 1.87 C00U H1 DANG 1.82 C01U H1 DFIX 0.9 N00B H00B DANG 1.8 C01H H00B DANG 1.85 C01S H00B DFIX 0.9 N00G H00G DANG 1.91 C00O H00G DANG 1.82 C01U H00G DFIX 0.9 N00H H00H DANG 1.93 C00X H00H DANG 1.83 C01H H00H SIMU 0.01 0.02 2 L.S. 10 PLAN 2 SIZE 0.02 0.03 0.17 TEMP -173 CONF BOND $h LIST 6 MORE -1 fmap 2 acta REM REM REM WGHT 0.097000 EXTI 0.000922 FVAR 0.71157 S001 6 0.470663 -0.006880 0.578820 11.00000 0.04290 0.02677 = 0.04595 0.00546 0.01250 0.00148 O2 5 0.351668 0.460853 0.671523 11.00000 0.03433 0.03015 = 0.04374 0.00275 0.01311 -0.00614 AFIX 83 H2 2 0.397413 0.447664 0.622839 11.00000 -1.50000 AFIX 0 O1 5 0.630435 0.906733 0.350205 11.00000 0.03430 0.03500 = 0.03755 0.00380 0.00382 0.00022 AFIX 83 H1A 2 0.559575 0.899270 0.303047 11.00000 -1.50000 AFIX 0 N1 4 0.510019 0.122548 0.436403 11.00000 0.03003 0.03034 = 0.02238 0.00083 0.01164 -0.00081 H1 2 0.556449 0.055618 0.424794 11.00000 -1.20000 C1 1 0.132225 0.348324 0.589631 11.00000 0.02262 0.02523 = 0.04906 -0.00293 0.00764 -0.00033 S002 6 0.512826 0.464779 0.439859 11.00000 0.04049 0.02695 = 0.05195 0.00225 0.01268 -0.00379 F003 3 0.282418 0.808695 0.896569 11.00000 0.06023 0.05246 = 0.08488 -0.00098 0.03718 -0.01307 F004 3 0.434114 0.953533 0.974171 11.00000 0.06975 0.06991 = 0.05077 -0.01767 0.01708 -0.01535 F005 3 0.005234 0.190641 0.265758 11.00000 0.03828 0.09549 = 0.05074 0.02072 0.00985 0.00223 F009 3 0.036303 0.184917 0.112245 11.00000 0.03656 0.13113 = 0.05449 0.01951 0.00676 0.00010 F00A 3 0.678728 0.160421 0.108438 11.00000 0.07125 0.09970 = 0.09326 0.03894 0.04942 0.03325 N00B 4 0.480463 0.641443 0.587093 11.00000 0.03671 0.02579 = 0.03443 0.00333 0.01225 -0.00637 H00B 2 0.384350 0.638803 0.573398 11.00000 -1.20000 F00C 3 0.046465 0.358181 0.207580 11.00000 0.05915 0.08312 = 0.09033 0.03076 0.02043 0.02661 F00D 3 0.281135 0.983139 0.845206 11.00000 0.08655 0.07163 = 0.08443 0.02199 0.03618 0.03091 F00E 3 0.514929 0.254195 0.025969 11.00000 0.05149 0.14542 = 0.06691 0.04435 0.01993 0.00432 N00F 4 0.577985 0.364915 0.756408 11.00000 0.03234 0.03444 = 0.05054 0.00476 0.00872 -0.00526 N00G 4 0.401563 0.224010 0.563984 11.00000 0.03272 0.02464 = 0.04584 0.00333 0.01219 -0.00104 H00G 2 0.437514 0.295116 0.552585 11.00000 -1.20000 N00H 4 0.567051 0.707413 0.451502 11.00000 0.03209 0.03044 = 0.04055 0.00587 0.00370 -0.01030 H00H 2 0.524495 0.778976 0.457347 11.00000 -1.20000 F00I 3 0.885504 1.006420 0.719441 11.00000 0.06452 0.10527 = 0.09382 0.03333 0.00658 -0.03786 F00J 3 0.961098 0.849620 0.780198 11.00000 0.04824 0.09921 = 0.13243 0.00298 -0.00143 -0.01688 F00K 3 0.898646 1.000150 0.875928 11.00000 0.06719 0.14169 = 0.07678 -0.03138 0.01436 -0.06056 F00M 3 0.662131 0.354153 0.146353 11.00000 0.10629 0.08923 = 0.10358 0.00665 0.05386 -0.04450 N00N 4 0.398617 0.776873 0.254672 11.00000 0.03305 0.03922 = 0.04652 0.00255 0.01179 -0.00571 C00O 1 0.357257 0.239210 0.662161 11.00000 0.03402 0.02593 = 0.03981 0.00376 0.00496 -0.00212 AFIX 13 H00O 2 0.295406 0.164900 0.666189 11.00000 -1.20000 AFIX 0 C00P 1 0.208239 0.483249 0.832999 11.00000 0.03558 0.03168 = 0.04908 0.00493 0.00937 -0.00320 AFIX 43 H00P 2 0.246123 0.552591 0.808999 11.00000 -1.20000 AFIX 0 C00Q 1 0.765857 0.777753 0.241723 11.00000 0.02972 0.03022 = 0.04753 0.00519 0.00694 -0.00296 C00R 1 0.153997 0.267903 0.814954 11.00000 0.04041 0.03704 = 0.04495 0.00403 0.01512 0.00025 AFIX 43 H00R 2 0.154976 0.187099 0.779002 11.00000 -1.20000 AFIX 0 C00S 1 0.205787 0.368136 0.776483 11.00000 0.02746 0.03112 = 0.04821 0.00789 0.01245 -0.00261 C00T 1 0.482068 0.228698 0.190707 11.00000 0.04034 0.04323 = 0.03907 0.00696 0.00598 -0.00595 C00U 1 0.448317 0.173281 0.350123 11.00000 0.02813 0.03097 = 0.03165 0.00067 0.00753 -0.00307 C00V 1 0.849548 0.817380 0.423978 11.00000 0.03056 0.03031 = 0.04734 0.00440 0.01309 0.00185 C00W 1 0.261318 0.355066 0.673767 11.00000 0.02619 0.02288 = 0.04165 0.00213 0.00566 -0.00586 C00X 1 0.612188 0.686674 0.352227 11.00000 0.03457 0.02699 = 0.04312 0.00104 0.01118 0.00053 AFIX 13 H00X 2 0.670404 0.610542 0.348416 11.00000 -1.20000 AFIX 0 C00Y 1 0.334794 0.249667 0.166793 11.00000 0.03871 0.05070 = 0.04348 0.01891 0.00251 -0.00132 AFIX 43 H00Y 2 0.296441 0.276496 0.105043 11.00000 -1.20000 AFIX 0 C00Z 1 0.300043 0.196715 0.329015 11.00000 0.03666 0.03491 = 0.04929 0.00610 0.01287 0.00245 AFIX 43 H00Z 2 0.237939 0.189930 0.377301 11.00000 -1.20000 AFIX 0 C010 1 0.927001 0.930027 0.439175 11.00000 0.04294 0.03320 = 0.04705 0.00568 0.00317 -0.00786 AFIX 43 H010 2 0.890937 0.994378 0.403166 11.00000 -1.20000 AFIX 0 C011 1 0.540117 0.190149 0.279338 11.00000 0.02901 0.03341 = 0.04223 -0.00133 0.00778 -0.01116 AFIX 43 H011 2 0.641187 0.174920 0.293017 11.00000 -1.20000 AFIX 0 C012 1 0.333213 0.781267 0.151045 11.00000 0.03986 0.04293 = 0.04361 0.00425 0.01335 -0.00243 AFIX 23 H01L 2 0.276428 0.703923 0.121453 11.00000 -1.20000 H01M 2 0.408372 0.795774 0.109384 11.00000 -1.20000 AFIX 0 C013 1 0.129219 0.425731 0.515126 11.00000 0.03345 0.03797 = 0.06223 0.00805 0.00259 0.00140 AFIX 43 H013 2 0.210945 0.479831 0.516714 11.00000 -1.20000 AFIX 0 C014 1 0.714252 0.797997 0.342621 11.00000 0.02945 0.02676 = 0.04530 0.00560 0.00889 0.00162 C015 1 0.488631 0.249574 0.749689 11.00000 0.03817 0.02690 = 0.04469 0.00372 0.00698 -0.00053 AFIX 23 H01A 2 0.451524 0.247745 0.813687 11.00000 -1.20000 H01B 2 0.550577 0.177615 0.739183 11.00000 -1.20000 AFIX 0 C016 1 0.100449 0.284586 0.905982 11.00000 0.04396 0.04825 = 0.05094 0.01363 0.01697 0.00163 AFIX 43 H016 2 0.061308 0.215657 0.929829 11.00000 -1.20000 AFIX 0 C017 1 0.713299 0.877372 0.766461 11.00000 0.04501 0.03965 = 0.05119 0.00480 0.00555 -0.01457 C018 1 0.753846 0.514358 0.840022 11.00000 0.04014 0.03763 = 0.06570 0.00477 -0.00432 -0.00170 AFIX 23 H01C 2 0.703662 0.593439 0.839154 11.00000 -1.20000 H01D 2 0.841715 0.526286 0.892237 11.00000 -1.20000 AFIX 0 C019 1 1.055349 0.949367 0.505806 11.00000 0.04215 0.03550 = 0.04765 0.00574 0.00243 -0.00820 AFIX 43 H019 2 1.108153 1.026325 0.514803 11.00000 -1.20000 AFIX 0 C01A 1 0.672308 0.790558 0.684667 11.00000 0.04272 0.03578 = 0.04191 0.00260 0.00542 -0.00644 AFIX 43 H01O 2 0.739251 0.766336 0.640201 11.00000 -1.20000 AFIX 0 C01B 1 0.435217 0.773526 0.735370 11.00000 0.03573 0.03074 = 0.04332 0.00835 0.00480 0.00194 AFIX 43 H01P 2 0.339877 0.736304 0.725298 11.00000 -1.20000 AFIX 0 C01C 1 0.834092 0.667244 0.209891 11.00000 0.04281 0.03202 = 0.05772 0.00343 0.01429 0.00340 AFIX 43 H01Q 2 0.846173 0.604297 0.251575 11.00000 -1.20000 AFIX 0 C01D 1 0.178311 0.881141 0.260510 11.00000 0.04005 0.03881 = 0.05762 0.00190 0.01429 -0.00484 AFIX 23 H01S 2 0.187047 0.962584 0.303415 11.00000 -1.20000 H01T 2 0.074698 0.851859 0.247584 11.00000 -1.20000 AFIX 0 C01E 1 0.698262 0.353364 0.697151 11.00000 0.02805 0.04444 = 0.05178 0.00047 0.01282 0.00198 AFIX 23 H01E 2 0.661087 0.351144 0.624869 11.00000 -1.20000 H01F 2 0.752352 0.277636 0.706921 11.00000 -1.20000 AFIX 0 C01F 1 0.371863 0.900445 0.884936 11.00000 0.04994 0.03642 = 0.06417 -0.00386 0.02034 -0.00084 C01G 1 0.860439 0.936609 0.785548 11.00000 0.05582 0.06029 = 0.06281 0.00099 0.01173 -0.01939 C01H 1 0.522488 0.614324 0.496379 11.00000 0.02952 0.03425 = 0.04887 0.00872 0.00660 -0.00293 C01I 1 0.104073 0.399693 0.960985 11.00000 0.04037 0.04975 = 0.04969 0.00511 0.01290 0.00228 AFIX 43 H01I 2 0.070726 0.410299 1.023897 11.00000 -1.20000 AFIX 0 C01J 1 0.650141 0.410110 0.858678 11.00000 0.04027 0.04402 = 0.04815 0.00332 0.01121 0.00423 AFIX 23 H01G 2 0.705254 0.344563 0.889301 11.00000 -1.20000 H01H 2 0.579207 0.442908 0.901915 11.00000 -1.20000 AFIX 0 C01K 1 0.475026 0.859044 0.814709 11.00000 0.03988 0.02971 = 0.04553 0.00527 0.01047 -0.00378 C01L 1 0.480567 0.665539 0.267775 11.00000 0.03573 0.03681 = 0.04056 0.00174 0.00900 -0.00485 AFIX 23 H01U 2 0.515150 0.634446 0.204169 11.00000 -1.20000 H01V 2 0.414212 0.600944 0.282268 11.00000 -1.20000 AFIX 0 C01M 1 0.271689 0.790706 0.310096 11.00000 0.03702 0.05313 = 0.04267 0.00380 0.00882 -0.00026 AFIX 23 H01W 2 0.217798 0.710565 0.304755 11.00000 -1.20000 H01X 2 0.304571 0.822319 0.381825 11.00000 -1.20000 AFIX 0 C01N 1 0.012461 0.425369 0.440723 11.00000 0.04735 0.04201 = 0.05977 0.00780 -0.00879 0.00282 AFIX 43 H01N 2 0.013053 0.479252 0.391883 11.00000 -1.20000 AFIX 0 C01O 1 1.107235 0.857563 0.559332 11.00000 0.03626 0.04732 = 0.05458 0.01569 0.00072 -0.00307 AFIX 43 H01 2 1.196524 0.870824 0.604667 11.00000 -1.20000 AFIX 0 C01P 1 0.900120 0.724786 0.478766 11.00000 0.03820 0.03728 = 0.05356 0.01161 0.01074 -0.00308 AFIX 43 H3 2 0.847349 0.647823 0.469859 11.00000 -1.20000 AFIX 0 C01Q 1 0.793839 0.467550 0.737632 11.00000 0.03217 0.04555 = 0.07393 0.00260 0.00980 0.00101 AFIX 23 H01J 2 0.775677 0.530935 0.692468 11.00000 -1.20000 H01K 2 0.898157 0.447449 0.744036 11.00000 -1.20000 AFIX 0 C01R 1 0.156710 0.500551 0.924236 11.00000 0.04355 0.04309 = 0.04895 -0.00104 0.00905 0.00391 AFIX 43 H01R 2 0.157623 0.581021 0.961088 11.00000 -1.20000 AFIX 0 C01S 1 0.527586 0.735970 0.666085 11.00000 0.03748 0.02783 = 0.04084 0.00347 0.00172 -0.00021 C01T 1 0.081961 0.240642 0.205780 11.00000 0.04315 0.07424 = 0.04198 0.02019 0.00897 0.00433 C01U 1 0.458153 0.120341 0.524110 11.00000 0.03318 0.02966 = 0.04316 -0.00253 0.01105 -0.00724 C01V 1 0.581338 0.250684 0.117701 11.00000 0.04732 0.06035 = 0.04537 0.01636 0.01485 -0.00569 C01W 1 0.754795 0.867295 0.178680 11.00000 0.03517 0.03443 = 0.05282 0.00726 0.01193 0.00106 AFIX 43 H4 2 0.709415 0.942180 0.197795 11.00000 -1.20000 AFIX 0 C01X 1 1.030123 0.746117 0.547493 11.00000 0.03679 0.04186 = 0.05964 0.01778 -0.00288 0.00347 AFIX 43 H5 2 1.065148 0.683684 0.585972 11.00000 -1.20000 AFIX 0 C01Y 1 0.011512 0.267283 0.582244 11.00000 0.03410 0.05081 = 0.06396 -0.00744 0.01193 -0.01072 AFIX 43 H01Y 2 0.009460 0.211137 0.629246 11.00000 -1.20000 AFIX 0 C01Z 1 -0.107404 0.345756 0.436723 11.00000 0.03572 0.05430 = 0.06934 -0.01123 0.00120 0.00089 AFIX 43 H01Z 2 -0.189477 0.345794 0.385585 11.00000 -1.20000 AFIX 0 C020 1 0.233855 0.890923 0.161406 11.00000 0.03982 0.04838 = 0.05435 0.00560 0.00351 0.00149 AFIX 23 H02A 2 0.152136 0.883721 0.104649 11.00000 -1.20000 H02B 2 0.289004 0.970094 0.164949 11.00000 -1.20000 AFIX 0 C021 1 0.883339 0.650758 0.117904 11.00000 0.05259 0.04327 = 0.06238 -0.00272 0.02338 0.01041 AFIX 43 H021 2 0.924848 0.574967 0.095986 11.00000 -1.20000 AFIX 0 C022 1 0.244897 0.230070 0.236377 11.00000 0.03614 0.05102 = 0.04948 0.00707 0.00541 0.00001 C023 1 0.808394 0.850537 0.088020 11.00000 0.04436 0.05380 = 0.04620 0.01003 0.00745 -0.00658 AFIX 43 H023 2 0.800385 0.913917 0.046677 11.00000 -1.20000 AFIX 0 C024 1 0.614909 0.915719 0.834101 11.00000 0.04852 0.03886 = 0.04810 0.00304 0.00450 -0.01140 AFIX 43 H024 2 0.643188 0.977555 0.890376 11.00000 -1.20000 AFIX 0 C025 1 0.872760 0.742362 0.058539 11.00000 0.05136 0.05664 = 0.04749 -0.00090 0.01929 -0.00743 AFIX 43 H025 2 0.909943 0.731053 -0.003006 11.00000 -1.20000 AFIX 0 C026 1 -0.106818 0.269794 0.504484 11.00000 0.03528 0.06196 = 0.06860 -0.01862 0.00786 -0.00817 AFIX 43 H026 2 -0.188973 0.215285 0.500398 11.00000 -1.20000 AFIX 0 HKLF 4 REM p1_a.res in P1 REM R1 = 0.0826 for 5535 Fo > 4sig(Fo) and 0.1264 for all 8669 data REM 716 parameters refined using 519 restraints END WGHT 0.0970 0.0000 REM Highest difference peak 0.552, deepest hole -0.425, 1-sigma level 0.088 Q1 1 0.5072 0.8033 0.4343 11.00000 0.05 0.55 Q2 1 0.4831 0.3249 0.5824 11.00000 0.05 0.54 ; _shelx_res_checksum 14103 _olex2_submission_special_instructions 'No special instructions were received' 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 S001 S 0.4707(3) -0.0069(2) 0.5788(2) 0.0379(6) Uani 1 1 d . U . . . O2 O 0.3517(8) 0.4609(6) 0.6715(6) 0.0357(17) Uani 1 1 d . U . . . H2 H 0.3974 0.4477 0.6228 0.053 Uiso 1 1 calc R U . . . O1 O 0.6304(8) 0.9067(7) 0.3502(5) 0.0360(17) Uani 1 1 d . U . . . H1A H 0.5596 0.8993 0.3030 0.054 Uiso 1 1 calc R U . . . N1 N 0.5100(9) 0.1225(7) 0.4364(6) 0.0271(17) Uani 1 1 d D U . . . H1 H 0.556(10) 0.056(6) 0.425(5) 0.033 Uiso 1 1 d D U . . . C1 C 0.1322(11) 0.3483(9) 0.5896(8) 0.033(2) Uani 1 1 d . U . . . S002 S 0.5128(3) 0.4648(2) 0.4399(2) 0.0396(7) Uani 1 1 d . U . . . F003 F 0.2824(9) 0.8087(7) 0.8966(7) 0.064(2) Uani 1 1 d . U . . . F004 F 0.4341(9) 0.9535(8) 0.9742(6) 0.065(2) Uani 1 1 d . U . . . F005 F 0.0052(8) 0.1906(8) 0.2658(6) 0.060(2) Uani 1 1 d . U . . . F009 F 0.0363(8) 0.1849(10) 0.1122(6) 0.074(2) Uani 1 1 d . U . . . F00A F 0.6787(10) 0.1604(9) 0.1084(8) 0.081(3) Uani 1 1 d . U . . . N00B N 0.4805(10) 0.6414(7) 0.5871(6) 0.0318(18) Uani 1 1 d D U . . . H00B H 0.384(3) 0.639(9) 0.573(5) 0.038 Uiso 1 1 d D U . . . F00C F 0.0465(10) 0.3582(9) 0.2076(7) 0.075(2) Uani 1 1 d . U . . . F00D F 0.2811(11) 0.9831(9) 0.8452(7) 0.077(2) Uani 1 1 d . U . . . F00E F 0.5149(10) 0.2542(11) 0.0260(7) 0.084(3) Uani 1 1 d . U . . . N00F N 0.5780(10) 0.3649(8) 0.7564(7) 0.039(2) Uani 1 1 d . U . . . N00G N 0.4016(9) 0.2240(7) 0.5640(7) 0.0340(19) Uani 1 1 d D U . . . H00G H 0.438(11) 0.295(3) 0.553(6) 0.041 Uiso 1 1 d D U . . . N00H N 0.5671(9) 0.7074(8) 0.4515(7) 0.0346(19) Uani 1 1 d D U . . . H00H H 0.524(11) 0.779(5) 0.457(6) 0.042 Uiso 1 1 d D U . . . F00I F 0.8855(10) 1.0064(10) 0.7194(8) 0.087(3) Uani 1 1 d . U . . . F00J F 0.9611(10) 0.8496(10) 0.7802(9) 0.097(3) Uani 1 1 d . U . . . F00K F 0.8986(11) 1.0002(11) 0.8759(7) 0.100(4) Uani 1 1 d . U . . . F00M F 0.6621(12) 0.3542(9) 0.1464(8) 0.097(3) Uani 1 1 d . U . . . N00N N 0.3986(10) 0.7769(8) 0.2547(7) 0.039(2) Uani 1 1 d . U . . . C00O C 0.3573(11) 0.2392(9) 0.6622(8) 0.033(2) Uani 1 1 d D U . . . H00O H 0.2954 0.1649 0.6662 0.040 Uiso 1 1 calc R U . . . C00P C 0.2082(12) 0.4832(10) 0.8330(9) 0.039(2) Uani 1 1 d . U . . . H00P H 0.2461 0.5526 0.8090 0.046 Uiso 1 1 calc R U . . . C00Q C 0.7659(12) 0.7778(9) 0.2417(9) 0.036(2) Uani 1 1 d . U . . . C00R C 0.1540(13) 0.2679(11) 0.8150(9) 0.040(2) Uani 1 1 d . U . . . H00R H 0.1550 0.1871 0.7790 0.048 Uiso 1 1 calc R U . . . C00S C 0.2058(11) 0.3681(9) 0.7765(9) 0.035(2) Uani 1 1 d . U . . . C00T C 0.4821(13) 0.2287(11) 0.1907(9) 0.041(2) Uani 1 1 d . U . . . C00U C 0.4483(11) 0.1733(9) 0.3501(7) 0.030(2) Uani 1 1 d D U . . . C00V C 0.8495(12) 0.8174(9) 0.4240(8) 0.035(2) Uani 1 1 d . U . . . C00W C 0.2613(11) 0.3551(9) 0.6738(8) 0.031(2) Uani 1 1 d . U . . . C00X C 0.6122(12) 0.6867(9) 0.3522(8) 0.035(2) Uani 1 1 d D U . . . H00X H 0.6704 0.6105 0.3484 0.042 Uiso 1 1 calc R U . . . C00Y C 0.3348(13) 0.2497(11) 0.1668(9) 0.044(2) Uani 1 1 d . U . . . H00Y H 0.2964 0.2765 0.1050 0.052 Uiso 1 1 calc R U . . . C00Z C 0.3000(12) 0.1967(10) 0.3290(9) 0.040(2) Uani 1 1 d . U . . . H00Z H 0.2379 0.1899 0.3773 0.048 Uiso 1 1 calc R U . . . C010 C 0.9270(13) 0.9300(10) 0.4392(9) 0.042(2) Uani 1 1 d . U . . . H010 H 0.8909 0.9944 0.4032 0.050 Uiso 1 1 calc R U . . . C011 C 0.5401(12) 0.1901(10) 0.2793(8) 0.035(2) Uani 1 1 d . U . . . H011 H 0.6412 0.1749 0.2930 0.043 Uiso 1 1 calc R U . . . C012 C 0.3332(13) 0.7813(11) 0.1510(9) 0.042(2) Uani 1 1 d . U . . . H01L H 0.2764 0.7039 0.1215 0.050 Uiso 1 1 calc R U . . . H01M H 0.4084 0.7958 0.1094 0.050 Uiso 1 1 calc R U . . . C013 C 0.1292(13) 0.4257(11) 0.5151(10) 0.045(3) Uani 1 1 d . U . . . H013 H 0.2109 0.4798 0.5167 0.054 Uiso 1 1 calc R U . . . C014 C 0.7143(11) 0.7980(9) 0.3426(8) 0.033(2) Uani 1 1 d . U . . . C015 C 0.4886(12) 0.2496(9) 0.7497(9) 0.037(2) Uani 1 1 d . U . . . H01A H 0.4515 0.2477 0.8137 0.044 Uiso 1 1 calc R U . . . H01B H 0.5506 0.1776 0.7392 0.044 Uiso 1 1 calc R U . . . C016 C 0.1004(14) 0.2846(11) 0.9060(9) 0.046(3) Uani 1 1 d . U . . . H016 H 0.0613 0.2157 0.9298 0.055 Uiso 1 1 calc R U . . . C017 C 0.7133(13) 0.8774(11) 0.7665(10) 0.046(2) Uani 1 1 d . U . . . C018 C 0.7538(14) 0.5144(11) 0.8400(10) 0.049(3) Uani 1 1 d . U . . . H01C H 0.7037 0.5934 0.8392 0.059 Uiso 1 1 calc R U . . . H01D H 0.8417 0.5263 0.8922 0.059 Uiso 1 1 calc R U . . . C019 C 1.0553(13) 0.9494(11) 0.5058(9) 0.042(2) Uani 1 1 d . U . . . H019 H 1.1082 1.0263 0.5148 0.051 Uiso 1 1 calc R U . . . C01A C 0.6723(13) 0.7906(10) 0.6847(9) 0.041(2) Uani 1 1 d . U . . . H01O H 0.7393 0.7663 0.6402 0.049 Uiso 1 1 calc R U . . . C01B C 0.4352(12) 0.7735(10) 0.7354(8) 0.036(2) Uani 1 1 d . U . . . H01P H 0.3399 0.7363 0.7253 0.044 Uiso 1 1 calc R U . . . C01C C 0.8341(13) 0.6672(10) 0.2099(9) 0.044(3) Uani 1 1 d . U . . . H01Q H 0.8462 0.6043 0.2516 0.053 Uiso 1 1 calc R U . . . C01D C 0.1783(13) 0.8811(11) 0.2605(10) 0.045(3) Uani 1 1 d . U . . . H01S H 0.1870 0.9626 0.3034 0.054 Uiso 1 1 calc R U . . . H01T H 0.0747 0.8519 0.2476 0.054 Uiso 1 1 calc R U . . . C01E C 0.6983(12) 0.3534(11) 0.6972(9) 0.041(2) Uani 1 1 d . U . . . H01E H 0.6611 0.3511 0.6249 0.050 Uiso 1 1 calc R U . . . H01F H 0.7524 0.2776 0.7069 0.050 Uiso 1 1 calc R U . . . C01F C 0.3719(15) 0.9004(11) 0.8849(11) 0.050(3) Uani 1 1 d . U . . . C01G C 0.8604(16) 0.9366(14) 0.7855(11) 0.060(3) Uani 1 1 d . U . . . C01H C 0.5225(11) 0.6143(10) 0.4964(9) 0.037(2) Uani 1 1 d D U . . . C01I C 0.1041(14) 0.3997(11) 0.9610(10) 0.046(3) Uani 1 1 d . U . . . H01I H 0.0707 0.4103 1.0239 0.055 Uiso 1 1 calc R U . . . C01J C 0.6501(13) 0.4101(11) 0.8587(9) 0.044(3) Uani 1 1 d . U . . . H01G H 0.7053 0.3446 0.8893 0.053 Uiso 1 1 calc R U . . . H01H H 0.5792 0.4429 0.9019 0.053 Uiso 1 1 calc R U . . . C01K C 0.4750(13) 0.8590(10) 0.8147(9) 0.038(2) Uani 1 1 d . U . . . C01L C 0.4806(12) 0.6655(10) 0.2678(8) 0.038(2) Uani 1 1 d . U . . . H01U H 0.5152 0.6344 0.2042 0.045 Uiso 1 1 calc R U . . . H01V H 0.4142 0.6009 0.2823 0.045 Uiso 1 1 calc R U . . . C01M C 0.2717(13) 0.7907(12) 0.3101(9) 0.044(3) Uani 1 1 d . U . . . H01W H 0.2178 0.7106 0.3048 0.053 Uiso 1 1 calc R U . . . H01X H 0.3046 0.8223 0.3818 0.053 Uiso 1 1 calc R U . . . C01N C 0.0125(14) 0.4254(11) 0.4407(10) 0.052(3) Uani 1 1 d . U . . . H01N H 0.0131 0.4793 0.3919 0.062 Uiso 1 1 calc R U . . . C01O C 1.1072(13) 0.8576(11) 0.5593(10) 0.046(3) Uani 1 1 d . U . . . H01 H 1.1965 0.8708 0.6047 0.055 Uiso 1 1 calc R U . . . C01P C 0.9001(13) 0.7248(11) 0.4788(9) 0.042(2) Uani 1 1 d . U . . . H3 H 0.8473 0.6478 0.4699 0.051 Uiso 1 1 calc R U . . . C01Q C 0.7938(13) 0.4676(12) 0.7376(11) 0.051(3) Uani 1 1 d . U . . . H01J H 0.7757 0.5309 0.6925 0.061 Uiso 1 1 calc R U . . . H01K H 0.8982 0.4474 0.7440 0.061 Uiso 1 1 calc R U . . . C01R C 0.1567(14) 0.5006(11) 0.9242(9) 0.046(3) Uani 1 1 d . U . . . H01R H 0.1576 0.5810 0.9611 0.055 Uiso 1 1 calc R U . . . C01S C 0.5276(12) 0.7360(9) 0.6661(8) 0.036(2) Uani 1 1 d D U . . . C01T C 0.0820(14) 0.2406(14) 0.2058(10) 0.052(3) Uani 1 1 d . U . . . C01U C 0.4582(12) 0.1203(9) 0.5241(8) 0.036(2) Uani 1 1 d D U . . . C01V C 0.5813(14) 0.2507(12) 0.1177(10) 0.049(3) Uani 1 1 d . U . . . C01W C 0.7548(12) 0.8673(10) 0.1787(9) 0.040(2) Uani 1 1 d . U . . . H4 H 0.7094 0.9422 0.1978 0.048 Uiso 1 1 calc R U . . . C01X C 1.0301(13) 0.7461(11) 0.5475(10) 0.046(3) Uani 1 1 d . U . . . H5 H 1.0651 0.6837 0.5860 0.055 Uiso 1 1 calc R U . . . C01Y C 0.0115(13) 0.2673(12) 0.5822(10) 0.051(3) Uani 1 1 d . U . . . H01Y H 0.0095 0.2111 0.6292 0.061 Uiso 1 1 calc R U . . . C01Z C -0.1074(14) 0.3458(13) 0.4367(11) 0.056(3) Uani 1 1 d . U . . . H01Z H -0.1895 0.3458 0.3856 0.067 Uiso 1 1 calc R U . . . C020 C 0.2339(14) 0.8909(12) 0.1614(10) 0.048(3) Uani 1 1 d . U . . . H02A H 0.1521 0.8837 0.1046 0.058 Uiso 1 1 calc R U . . . H02B H 0.2890 0.9701 0.1649 0.058 Uiso 1 1 calc R U . . . C021 C 0.8833(15) 0.6508(12) 0.1179(11) 0.052(3) Uani 1 1 d . U . . . H021 H 0.9248 0.5750 0.0960 0.063 Uiso 1 1 calc R U . . . C022 C 0.2449(13) 0.2301(11) 0.2364(9) 0.046(2) Uani 1 1 d . U . . . C023 C 0.8084(14) 0.8505(12) 0.0880(9) 0.048(3) Uani 1 1 d . U . . . H023 H 0.8004 0.9139 0.0467 0.058 Uiso 1 1 calc R U . . . C024 C 0.6149(14) 0.9157(11) 0.8341(9) 0.046(3) Uani 1 1 d . U . . . H024 H 0.6432 0.9776 0.8904 0.055 Uiso 1 1 calc R U . . . C025 C 0.8728(15) 0.7424(12) 0.0585(10) 0.052(3) Uani 1 1 d . U . . . H025 H 0.9099 0.7311 -0.0030 0.062 Uiso 1 1 calc R U . . . C026 C -0.1068(14) 0.2698(13) 0.5045(11) 0.058(3) Uani 1 1 d . U . . . H026 H -0.1890 0.2153 0.5004 0.070 Uiso 1 1 calc R U . . . 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 S001 0.0429(15) 0.0268(13) 0.0460(16) 0.0055(11) 0.0125(12) 0.0015(11) O2 0.034(4) 0.030(4) 0.044(4) 0.003(3) 0.013(3) -0.006(3) O1 0.034(4) 0.035(4) 0.038(4) 0.004(3) 0.004(3) 0.000(3) N1 0.030(4) 0.030(4) 0.022(4) 0.001(3) 0.012(3) -0.001(3) C1 0.023(4) 0.025(4) 0.049(5) -0.003(4) 0.008(4) 0.000(4) S002 0.0405(15) 0.0269(13) 0.0519(17) 0.0022(11) 0.0127(12) -0.0038(11) F003 0.060(5) 0.052(4) 0.085(6) -0.001(4) 0.037(4) -0.013(4) F004 0.070(5) 0.070(5) 0.051(4) -0.018(4) 0.017(4) -0.015(4) F005 0.038(4) 0.095(6) 0.051(4) 0.021(4) 0.010(3) 0.002(4) F009 0.037(4) 0.131(8) 0.054(5) 0.020(5) 0.007(3) 0.000(4) F00A 0.071(6) 0.100(7) 0.093(6) 0.039(5) 0.049(5) 0.033(5) N00B 0.037(4) 0.026(4) 0.034(4) 0.003(3) 0.012(3) -0.006(3) F00C 0.059(5) 0.083(6) 0.090(6) 0.031(5) 0.020(4) 0.027(4) F00D 0.087(6) 0.072(5) 0.084(6) 0.022(4) 0.036(5) 0.031(5) F00E 0.051(5) 0.145(9) 0.067(6) 0.044(6) 0.020(4) 0.004(5) N00F 0.032(4) 0.034(4) 0.051(5) 0.005(4) 0.009(4) -0.005(3) N00G 0.033(4) 0.025(4) 0.046(5) 0.003(3) 0.012(4) -0.001(3) N00H 0.032(4) 0.030(4) 0.041(4) 0.006(3) 0.004(4) -0.010(3) F00I 0.065(5) 0.105(7) 0.094(7) 0.033(5) 0.007(5) -0.038(5) F00J 0.048(5) 0.099(7) 0.132(9) 0.003(7) -0.001(5) -0.017(5) F00K 0.067(6) 0.142(9) 0.077(6) -0.031(6) 0.014(5) -0.061(6) F00M 0.106(8) 0.089(7) 0.104(7) 0.007(5) 0.054(6) -0.044(6) N00N 0.033(4) 0.039(4) 0.047(5) 0.003(4) 0.012(4) -0.006(4) C00O 0.034(5) 0.026(4) 0.040(5) 0.004(4) 0.005(4) -0.002(4) C00P 0.036(5) 0.032(5) 0.049(6) 0.005(4) 0.009(4) -0.003(4) C00Q 0.030(5) 0.030(4) 0.048(5) 0.005(4) 0.007(4) -0.003(4) C00R 0.040(5) 0.037(5) 0.045(5) 0.004(4) 0.015(5) 0.000(4) C00S 0.027(4) 0.031(4) 0.048(5) 0.008(4) 0.012(4) -0.003(4) C00T 0.040(5) 0.043(5) 0.039(5) 0.007(4) 0.006(4) -0.006(4) C00U 0.028(4) 0.031(4) 0.032(4) 0.001(4) 0.008(4) -0.003(4) C00V 0.031(5) 0.030(4) 0.047(5) 0.004(4) 0.013(4) 0.002(4) C00W 0.026(4) 0.023(4) 0.042(5) 0.002(4) 0.006(4) -0.006(3) C00X 0.035(5) 0.027(4) 0.043(5) 0.001(4) 0.011(4) 0.001(4) C00Y 0.039(5) 0.051(6) 0.043(5) 0.019(5) 0.003(5) -0.001(5) C00Z 0.037(5) 0.035(5) 0.049(5) 0.006(4) 0.013(4) 0.002(4) C010 0.043(5) 0.033(5) 0.047(5) 0.006(4) 0.003(5) -0.008(4) C011 0.029(5) 0.033(5) 0.042(5) -0.001(4) 0.008(4) -0.011(4) C012 0.040(5) 0.043(5) 0.044(5) 0.004(4) 0.013(4) -0.002(4) C013 0.033(5) 0.038(5) 0.062(6) 0.008(5) 0.003(5) 0.001(4) C014 0.029(4) 0.027(4) 0.045(5) 0.006(4) 0.009(4) 0.002(4) C015 0.038(5) 0.027(5) 0.045(5) 0.004(4) 0.007(4) -0.001(4) C016 0.044(6) 0.048(6) 0.051(6) 0.014(5) 0.017(5) 0.002(5) C017 0.045(5) 0.040(5) 0.051(5) 0.005(4) 0.006(5) -0.015(4) C018 0.040(6) 0.038(5) 0.066(7) 0.005(5) -0.004(5) -0.002(5) C019 0.042(6) 0.036(5) 0.048(5) 0.006(4) 0.002(5) -0.008(4) C01A 0.043(5) 0.036(5) 0.042(5) 0.003(4) 0.005(4) -0.006(4) C01B 0.036(5) 0.031(5) 0.043(5) 0.008(4) 0.005(4) 0.002(4) C01C 0.043(6) 0.032(5) 0.058(6) 0.003(5) 0.014(5) 0.003(4) C01D 0.040(5) 0.039(5) 0.058(6) 0.002(5) 0.014(5) -0.005(4) C01E 0.028(5) 0.044(6) 0.052(6) 0.000(5) 0.013(4) 0.002(4) C01F 0.050(6) 0.036(5) 0.064(7) -0.004(5) 0.020(5) -0.001(5) C01G 0.056(7) 0.060(7) 0.063(7) 0.001(6) 0.012(6) -0.019(6) C01H 0.030(5) 0.034(5) 0.049(5) 0.009(4) 0.007(4) -0.003(4) C01I 0.040(6) 0.050(6) 0.050(6) 0.005(5) 0.013(5) 0.002(5) C01J 0.040(5) 0.044(6) 0.048(6) 0.003(5) 0.011(5) 0.004(5) C01K 0.040(5) 0.030(5) 0.046(5) 0.005(4) 0.010(4) -0.004(4) C01L 0.036(5) 0.037(5) 0.041(5) 0.002(4) 0.009(4) -0.005(4) C01M 0.037(5) 0.053(6) 0.043(6) 0.004(5) 0.009(5) 0.000(5) C01N 0.047(6) 0.042(6) 0.060(6) 0.008(5) -0.009(5) 0.003(5) C01O 0.036(5) 0.047(6) 0.055(6) 0.016(5) 0.001(5) -0.003(5) C01P 0.038(5) 0.037(5) 0.054(6) 0.012(4) 0.011(5) -0.003(4) C01Q 0.032(5) 0.046(6) 0.074(7) 0.003(5) 0.010(5) 0.001(5) C01R 0.044(6) 0.043(6) 0.049(6) -0.001(5) 0.009(5) 0.004(5) C01S 0.037(5) 0.028(4) 0.041(5) 0.003(4) 0.002(4) 0.000(4) C01T 0.043(6) 0.074(7) 0.042(6) 0.020(5) 0.009(5) 0.004(5) C01U 0.033(5) 0.030(5) 0.043(5) -0.003(4) 0.011(4) -0.007(4) C01V 0.047(6) 0.060(6) 0.045(6) 0.016(5) 0.015(5) -0.006(5) C01W 0.035(5) 0.034(5) 0.053(6) 0.007(4) 0.012(5) 0.001(4) C01X 0.037(5) 0.042(5) 0.060(6) 0.018(5) -0.003(5) 0.003(4) C01Y 0.034(5) 0.051(6) 0.064(6) -0.007(5) 0.012(5) -0.011(5) C01Z 0.036(6) 0.054(6) 0.069(7) -0.011(6) 0.001(5) 0.001(5) C020 0.040(6) 0.048(6) 0.054(6) 0.006(5) 0.004(5) 0.001(5) C021 0.053(6) 0.043(6) 0.062(6) -0.003(5) 0.023(5) 0.010(5) C022 0.036(5) 0.051(6) 0.049(5) 0.007(5) 0.005(4) 0.000(4) C023 0.044(6) 0.054(6) 0.046(6) 0.010(5) 0.007(5) -0.007(5) C024 0.049(6) 0.039(5) 0.048(6) 0.003(4) 0.004(5) -0.011(5) C025 0.051(6) 0.057(6) 0.047(6) -0.001(5) 0.019(5) -0.007(5) C026 0.035(5) 0.062(7) 0.069(7) -0.019(6) 0.008(5) -0.008(5) 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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C00W O2 H2 109.5 . . ? C014 O1 H1A 109.5 . . ? C00U N1 H1 115(4) . . ? C01U N1 H1 108(4) . . ? C01U N1 C00U 129.3(9) . . ? C013 C1 C00W 120.5(9) . . ? C01Y C1 C00W 122.5(11) . . ? C01Y C1 C013 116.9(11) . . ? C01H N00B H00B 104(4) . . ? C01H N00B C01S 130.8(9) . . ? C01S N00B H00B 110(4) . . ? C01E N00F C015 114.4(9) . . ? C01J N00F C015 112.9(9) . . ? C01J N00F C01E 104.2(9) . . ? C00O N00G H00G 110(4) . . ? C01U N00G H00G 118(4) . . ? C01U N00G C00O 123.1(9) . . ? C00X N00H H00H 108(4) . . ? C01H N00H H00H 120(5) . . ? C01H N00H C00X 122.6(9) . . ? C012 N00N C01L 113.3(9) . . ? C012 N00N C01M 103.5(9) . . ? C01L N00N C01M 114.4(9) . . ? N00G C00O H00O 107.9 . . ? N00G C00O C00W 109.4(9) . . ? N00G C00O C015 113.1(9) . . ? C00W C00O H00O 107.9 . . ? C015 C00O H00O 107.9 . . ? C015 C00O C00W 110.5(8) . . ? C00S C00P H00P 119.1 . . ? C00S C00P C01R 121.8(10) . . ? C01R C00P H00P 119.1 . . ? C01C C00Q C014 120.8(10) . . ? C01W C00Q C014 122.0(10) . . ? C01W C00Q C01C 117.1(11) . . ? C00S C00R H00R 119.6 . . ? C00S C00R C016 120.8(11) . . ? C016 C00R H00R 119.6 . . ? C00P C00S C00R 117.8(10) . . ? C00P C00S C00W 119.4(9) . . ? C00R C00S C00W 122.7(9) . . ? C00Y C00T C01V 118.8(11) . . ? C011 C00T C00Y 122.2(10) . . ? C011 C00T C01V 119.0(11) . . ? C00Z C00U N1 122.8(9) . . ? C00Z C00U C011 119.6(10) . . ? C011 C00U N1 117.4(9) . . ? C010 C00V C014 118.1(10) . . ? C01P C00V C010 119.6(11) . . ? C01P C00V C014 122.2(9) . . ? O2 C00W C1 108.9(8) . . ? O2 C00W C00O 107.5(8) . . ? O2 C00W C00S 108.8(8) . . ? C1 C00W C00O 112.0(8) . . ? C1 C00W C00S 109.6(8) . . ? C00S C00W C00O 109.9(9) . . ? N00H C00X H00X 107.9 . . ? N00H C00X C014 108.5(8) . . ? N00H C00X C01L 111.8(9) . . ? C014 C00X H00X 107.9 . . ? C01L C00X H00X 107.9 . . ? C01L C00X C014 112.6(9) . . ? C00T C00Y H00Y 121.1 . . ? C00T C00Y C022 117.8(11) . . ? C022 C00Y H00Y 121.1 . . ? C00U C00Z H00Z 120.5 . . ? C022 C00Z C00U 119.0(10) . . ? C022 C00Z H00Z 120.5 . . ? C00V C010 H010 119.6 . . ? C019 C010 C00V 120.7(12) . . ? C019 C010 H010 119.6 . . ? C00T C011 C00U 119.4(11) . . ? C00T C011 H011 120.3 . . ? C00U C011 H011 120.3 . . ? N00N C012 H01L 111.3 . . ? N00N C012 H01M 111.3 . . ? N00N C012 C020 102.4(9) . . ? H01L C012 H01M 109.2 . . ? C020 C012 H01L 111.3 . . ? C020 C012 H01M 111.3 . . ? C1 C013 H013 119.0 . . ? C01N C013 C1 122.0(11) . . ? C01N C013 H013 119.0 . . ? O1 C014 C00Q 109.7(9) . . ? O1 C014 C00V 108.8(8) . . ? O1 C014 C00X 107.3(8) . . ? C00Q C014 C00V 107.8(8) . . ? C00Q C014 C00X 109.8(8) . . ? C00V C014 C00X 113.4(9) . . ? N00F C015 C00O 111.7(9) . . ? N00F C015 H01A 109.3 . . ? N00F C015 H01B 109.3 . . ? C00O C015 H01A 109.3 . . ? C00O C015 H01B 109.3 . . ? H01A C015 H01B 107.9 . . ? C00R C016 H016 119.8 . . ? C01I C016 C00R 120.4(11) . . ? C01I C016 H016 119.8 . . ? C01A C017 C01G 120.3(12) . . ? C01A C017 C024 121.4(10) . . ? C024 C017 C01G 118.3(11) . . ? H01C C018 H01D 109.0 . . ? C01J C018 H01C 111.0 . . ? C01J C018 H01D 111.0 . . ? C01Q C018 H01C 111.0 . . ? C01Q C018 H01D 111.0 . . ? C01Q C018 C01J 103.7(10) . . ? C010 C019 H019 120.0 . . ? C01O C019 C010 120.1(10) . . ? C01O C019 H019 120.0 . . ? C017 C01A H01O 120.2 . . ? C017 C01A C01S 119.6(11) . . ? C01S C01A H01O 120.2 . . ? C01K C01B H01P 118.6 . . ? C01K C01B C01S 122.8(10) . . ? C01S C01B H01P 118.6 . . ? C00Q C01C H01Q 119.9 . . ? C021 C01C C00Q 120.3(12) . . ? C021 C01C H01Q 119.9 . . ? H01S C01D H01T 108.7 . . ? C01M C01D H01S 110.5 . . ? C01M C01D H01T 110.5 . . ? C01M C01D C020 106.1(10) . . ? C020 C01D H01S 110.5 . . ? C020 C01D H01T 110.5 . . ? N00F C01E H01E 111.0 . . ? N00F C01E H01F 111.0 . . ? N00F C01E C01Q 103.8(9) . . ? H01E C01E H01F 109.0 . . ? C01Q C01E H01E 111.0 . . ? C01Q C01E H01F 111.0 . . ? F003 C01F F00D 104.1(11) . . ? F003 C01F C01K 112.3(9) . . ? F004 C01F F003 108.3(11) . . ? F004 C01F F00D 107.1(10) . . ? F004 C01F C01K 114.8(11) . . ? F00D C01F C01K 109.5(12) . . ? F00I C01G F00J 104.2(13) . . ? F00I C01G F00K 108.4(12) . . ? F00I C01G C017 114.4(13) . . ? F00J C01G C017 109.8(11) . . ? F00K C01G F00J 103.9(13) . . ? F00K C01G C017 115.0(12) . . ? N00B C01H S002 119.4(8) . . ? N00H C01H S002 121.7(8) . . ? N00H C01H N00B 118.9(9) . . ? C016 C01I H01I 120.2 . . ? C016 C01I C01R 119.5(12) . . ? C01R C01I H01I 120.2 . . ? N00F C01J C018 101.3(10) . . ? N00F C01J H01G 111.5 . . ? N00F C01J H01H 111.5 . . ? C018 C01J H01G 111.5 . . ? C018 C01J H01H 111.5 . . ? H01G C01J H01H 109.3 . . ? C01B C01K C01F 121.4(10) . . ? C01B C01K C024 121.1(11) . . ? C024 C01K C01F 117.5(10) . . ? N00N C01L C00X 113.5(8) . . ? N00N C01L H01U 108.9 . . ? N00N C01L H01V 108.9 . . ? C00X C01L H01U 108.9 . . ? C00X C01L H01V 108.9 . . ? H01U C01L H01V 107.7 . . ? N00N C01M H01W 110.8 . . ? N00N C01M H01X 110.8 . . ? C01D C01M N00N 104.8(10) . . ? C01D C01M H01W 110.8 . . ? C01D C01M H01X 110.8 . . ? H01W C01M H01X 108.9 . . ? C013 C01N H01N 120.1 . . ? C013 C01N C01Z 119.7(14) . . ? C01Z C01N H01N 120.1 . . ? C019 C01O H01 119.9 . . ? C019 C01O C01X 120.2(11) . . ? C01X C01O H01 119.9 . . ? C00V C01P H3 120.4 . . ? C00V C01P C01X 119.2(10) . . ? C01X C01P H3 120.4 . . ? C018 C01Q H01J 110.5 . . ? C018 C01Q H01K 110.5 . . ? C01E C01Q C018 106.1(10) . . ? C01E C01Q H01J 110.5 . . ? C01E C01Q H01K 110.5 . . ? H01J C01Q H01K 108.7 . . ? C00P C01R H01R 120.2 . . ? C01I C01R C00P 119.6(11) . . ? C01I C01R H01R 120.2 . . ? N00B C01S C01A 122.8(10) . . ? N00B C01S C01B 119.5(9) . . ? C01B C01S C01A 117.5(10) . . ? F005 C01T F009 107.5(10) . . ? F005 C01T F00C 107.6(11) . . ? F005 C01T C022 112.2(11) . . ? F009 C01T C022 111.6(11) . . ? F00C C01T F009 106.4(11) . . ? F00C C01T C022 111.2(11) . . ? N1 C01U S001 119.9(8) . . ? N00G C01U S001 122.8(8) . . ? N00G C01U N1 117.3(9) . . ? F00A C01V C00T 111.9(11) . . ? F00E C01V F00A 104.8(11) . . ? F00E C01V F00M 107.3(11) . . ? F00E C01V C00T 114.7(11) . . ? F00M C01V F00A 104.8(11) . . ? F00M C01V C00T 112.5(10) . . ? C00Q C01W H4 119.1 . . ? C00Q C01W C023 121.8(11) . . ? C023 C01W H4 119.1 . . ? C01O C01X C01P 120.2(11) . . ? C01O C01X H5 119.9 . . ? C01P C01X H5 119.9 . . ? C1 C01Y H01Y 120.3 . . ? C1 C01Y C026 119.3(14) . . ? C026 C01Y H01Y 120.3 . . ? C01N C01Z H01Z 120.1 . . ? C026 C01Z C01N 119.8(14) . . ? C026 C01Z H01Z 120.1 . . ? C012 C020 C01D 103.0(10) . . ? C012 C020 H02A 111.2 . . ? C012 C020 H02B 111.2 . . ? C01D C020 H02A 111.2 . . ? C01D C020 H02B 111.2 . . ? H02A C020 H02B 109.1 . . ? C01C C021 H021 119.6 . . ? C025 C021 C01C 120.9(12) . . ? C025 C021 H021 119.6 . . ? C00Y C022 C01T 117.6(11) . . ? C00Z C022 C00Y 121.9(11) . . ? C00Z C022 C01T 120.4(11) . . ? C01W C023 H023 120.0 . . ? C025 C023 C01W 119.9(12) . . ? C025 C023 H023 120.0 . . ? C017 C024 H024 121.2 . . ? C01K C024 C017 117.6(10) . . ? C01K C024 H024 121.2 . . ? C021 C025 C023 120.0(11) . . ? C021 C025 H025 120.0 . . ? C023 C025 H025 120.0 . . ? C01Y C026 H026 118.9 . . ? C01Z C026 C01Y 122.2(12) . . ? C01Z C026 H026 118.9 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S001 C01U 1.666(11) . ? O2 H2 0.8400 . ? O2 C00W 1.424(11) . ? O1 H1A 0.8400 . ? O1 C014 1.433(13) . ? N1 H1 0.86(3) . ? N1 C00U 1.416(14) . ? N1 C01U 1.361(13) . ? C1 C00W 1.519(15) . ? C1 C013 1.409(18) . ? C1 C01Y 1.399(15) . ? S002 C01H 1.703(11) . ? F003 C01F 1.334(14) . ? F004 C01F 1.314(16) . ? F005 C01T 1.330(14) . ? F009 C01T 1.337(16) . ? F00A C01V 1.356(16) . ? N00B H00B 0.88(3) . ? N00B C01H 1.351(14) . ? N00B C01S 1.396(13) . ? F00C C01T 1.330(17) . ? F00D C01F 1.357(18) . ? F00E C01V 1.313(16) . ? N00F C015 1.482(13) . ? N00F C01E 1.474(14) . ? N00F C01J 1.465(16) . ? N00G H00G 0.88(3) . ? N00G C00O 1.450(14) . ? N00G C01U 1.340(13) . ? N00H H00H 0.88(3) . ? N00H C00X 1.469(14) . ? N00H C01H 1.350(14) . ? F00I C01G 1.305(18) . ? F00J C01G 1.347(19) . ? F00K C01G 1.322(17) . ? F00M C01V 1.324(16) . ? N00N C012 1.458(16) . ? N00N C01L 1.464(16) . ? N00N C01M 1.495(15) . ? C00O H00O 1.0000 . ? C00O C00W 1.565(15) . ? C00O C015 1.560(16) . ? C00P H00P 0.9500 . ? C00P C00S 1.380(15) . ? C00P C01R 1.392(17) . ? C00Q C014 1.516(16) . ? C00Q C01C 1.420(16) . ? C00Q C01W 1.386(16) . ? C00R H00R 0.9500 . ? C00R C00S 1.389(15) . ? C00R C016 1.398(17) . ? C00S C00W 1.556(15) . ? C00T C00Y 1.386(17) . ? C00T C011 1.371(17) . ? C00T C01V 1.498(16) . ? C00U C00Z 1.397(16) . ? C00U C011 1.412(15) . ? C00V C010 1.389(14) . ? C00V C014 1.532(16) . ? C00V C01P 1.387(17) . ? C00X H00X 1.0000 . ? C00X C014 1.563(13) . ? C00X C01L 1.534(16) . ? C00Y H00Y 0.9500 . ? C00Y C022 1.393(17) . ? C00Z H00Z 0.9500 . ? C00Z C022 1.388(18) . ? C010 H010 0.9500 . ? C010 C019 1.376(17) . ? C011 H011 0.9500 . ? C012 H01L 0.9900 . ? C012 H01M 0.9900 . ? C012 C020 1.530(18) . ? C013 H013 0.9500 . ? C013 C01N 1.365(18) . ? C015 H01A 0.9900 . ? C015 H01B 0.9900 . ? C016 H016 0.9500 . ? C016 C01I 1.370(17) . ? C017 C01A 1.361(16) . ? C017 C01G 1.472(18) . ? C017 C024 1.424(18) . ? C018 H01C 0.9900 . ? C018 H01D 0.9900 . ? C018 C01J 1.553(17) . ? C018 C01Q 1.52(2) . ? C019 H019 0.9500 . ? C019 C01O 1.373(18) . ? C01A H01O 0.9500 . ? C01A C01S 1.432(16) . ? C01B H01P 0.9500 . ? C01B C01K 1.329(16) . ? C01B C01S 1.398(16) . ? C01C H01Q 0.9500 . ? C01C C021 1.391(18) . ? C01D H01S 0.9900 . ? C01D H01T 0.9900 . ? C01D C01M 1.490(19) . ? C01D C020 1.537(18) . ? C01E H01E 0.9900 . ? C01E H01F 0.9900 . ? C01E C01Q 1.507(16) . ? C01F C01K 1.490(17) . ? C01I H01I 0.9500 . ? C01I C01R 1.386(18) . ? C01J H01G 0.9900 . ? C01J H01H 0.9900 . ? C01K C024 1.400(16) . ? C01L H01U 0.9900 . ? C01L H01V 0.9900 . ? C01M H01W 0.9900 . ? C01M H01X 0.9900 . ? C01N H01N 0.9500 . ? C01N C01Z 1.391(19) . ? C01O H01 0.9500 . ? C01O C01X 1.380(17) . ? C01P H3 0.9500 . ? C01P C01X 1.403(17) . ? C01Q H01J 0.9900 . ? C01Q H01K 0.9900 . ? C01R H01R 0.9500 . ? C01T C022 1.516(18) . ? C01W H4 0.9500 . ? C01W C023 1.394(17) . ? C01X H5 0.9500 . ? C01Y H01Y 0.9500 . ? C01Y C026 1.41(2) . ? C01Z H01Z 0.9500 . ? C01Z C026 1.33(2) . ? C020 H02A 0.9900 . ? C020 H02B 0.9900 . ? C021 H021 0.9500 . ? C021 C025 1.37(2) . ? C023 H023 0.9500 . ? C023 C025 1.373(19) . ? C024 H024 0.9500 . ? C025 H025 0.9500 . ? C026 H026 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C00U C00Z C022 -171.1(10) . . . . ? N1 C00U C011 C00T 174.3(9) . . . . ? C1 C013 C01N C01Z -0.7(19) . . . . ? C1 C01Y C026 C01Z 0.8(19) . . . . ? F003 C01F C01K C01B 35.2(18) . . . . ? F003 C01F C01K C024 -146.3(12) . . . . ? F004 C01F C01K C01B 159.5(12) . . . . ? F004 C01F C01K C024 -21.9(17) . . . . ? F005 C01T C022 C00Y 164.1(11) . . . . ? F005 C01T C022 C00Z -13.2(17) . . . . ? F009 C01T C022 C00Y 43.3(16) . . . . ? F009 C01T C022 C00Z -133.9(12) . . . . ? F00C C01T C022 C00Y -75.3(14) . . . . ? F00C C01T C022 C00Z 107.4(13) . . . . ? F00D C01F C01K C01B -80.0(14) . . . . ? F00D C01F C01K C024 98.6(14) . . . . ? N00F C01E C01Q C018 19.4(14) . . . . ? N00G C00O C00W O2 -65.0(10) . . . . ? N00G C00O C00W C1 54.7(10) . . . . ? N00G C00O C00W C00S 176.8(8) . . . . ? N00G C00O C015 N00F 67.0(11) . . . . ? N00H C00X C014 O1 -62.2(11) . . . . ? N00H C00X C014 C00Q 178.6(9) . . . . ? N00H C00X C014 C00V 58.0(11) . . . . ? N00H C00X C01L N00N 70.6(11) . . . . ? N00N C012 C020 C01D -35.8(11) . . . . ? C00O N00G C01U S001 5.4(14) . . . . ? C00O N00G C01U N1 -173.0(9) . . . . ? C00P C00S C00W O2 19.7(14) . . . . ? C00P C00S C00W C1 -99.3(11) . . . . ? C00P C00S C00W C00O 137.1(10) . . . . ? C00Q C01C C021 C025 3(2) . . . . ? C00Q C01W C023 C025 0.8(18) . . . . ? C00R C00S C00W O2 -159.8(10) . . . . ? C00R C00S C00W C1 81.2(13) . . . . ? C00R C00S C00W C00O -42.4(14) . . . . ? C00R C016 C01I C01R 2(2) . . . . ? C00S C00P C01R C01I 1.4(19) . . . . ? C00S C00R C016 C01I -2.9(19) . . . . ? C00T C00Y C022 C00Z 3.2(18) . . . . ? C00T C00Y C022 C01T -174.0(11) . . . . ? C00U N1 C01U S001 138.5(9) . . . . ? C00U N1 C01U N00G -43.0(14) . . . . ? C00U C00Z C022 C00Y -4.8(17) . . . . ? C00U C00Z C022 C01T 172.4(11) . . . . ? C00V C010 C019 C01O -1.0(18) . . . . ? C00V C01P C01X C01O -0.7(19) . . . . ? C00W C1 C013 C01N -177.4(11) . . . . ? C00W C1 C01Y C026 177.4(10) . . . . ? C00W C00O C015 N00F -56.2(11) . . . . ? C00X N00H C01H S002 -0.9(15) . . . . ? C00X N00H C01H N00B -178.9(10) . . . . ? C00Y C00T C011 C00U -1.3(16) . . . . ? C00Y C00T C01V F00A -137.8(12) . . . . ? C00Y C00T C01V F00E -18.5(17) . . . . ? C00Y C00T C01V F00M 104.5(14) . . . . ? C00Z C00U C011 C00T -0.3(15) . . . . ? C010 C00V C014 O1 -44.1(13) . . . . ? C010 C00V C014 C00Q 74.8(12) . . . . ? C010 C00V C014 C00X -163.5(10) . . . . ? C010 C00V C01P C01X -1.0(17) . . . . ? C010 C019 C01O C01X -0.8(19) . . . . ? C011 C00T C00Y C022 -0.1(17) . . . . ? C011 C00T C01V F00A 43.1(15) . . . . ? C011 C00T C01V F00E 162.3(11) . . . . ? C011 C00T C01V F00M -74.6(16) . . . . ? C011 C00U C00Z C022 3.3(15) . . . . ? C012 N00N C01L C00X 147.7(9) . . . . ? C012 N00N C01M C01D -37.7(11) . . . . ? C013 C1 C00W O2 10.5(13) . . . . ? C013 C1 C00W C00O -108.2(11) . . . . ? C013 C1 C00W C00S 129.4(10) . . . . ? C013 C1 C01Y C026 -2.1(16) . . . . ? C013 C01N C01Z C026 -1(2) . . . . ? C014 C00Q C01C C021 -178.8(11) . . . . ? C014 C00Q C01W C023 177.0(11) . . . . ? C014 C00V C010 C019 -175.1(10) . . . . ? C014 C00V C01P C01X 175.8(10) . . . . ? C014 C00X C01L N00N -51.8(12) . . . . ? C015 N00F C01E C01Q -165.1(11) . . . . ? C015 N00F C01J C018 170.5(9) . . . . ? C015 C00O C00W O2 60.3(11) . . . . ? C015 C00O C00W C1 179.9(8) . . . . ? C015 C00O C00W C00S -57.9(10) . . . . ? C016 C00R C00S C00P 2.7(18) . . . . ? C016 C00R C00S C00W -177.8(11) . . . . ? C016 C01I C01R C00P -1.4(19) . . . . ? C017 C01A C01S N00B -176.2(11) . . . . ? C017 C01A C01S C01B -1.3(17) . . . . ? C019 C01O C01X C01P 2(2) . . . . ? C01A C017 C01G F00I 66.4(19) . . . . ? C01A C017 C01G F00J -50.3(18) . . . . ? C01A C017 C01G F00K -167.1(14) . . . . ? C01A C017 C024 C01K 1.3(19) . . . . ? C01B C01K C024 C017 -0.7(19) . . . . ? C01C C00Q C014 O1 -171.3(9) . . . . ? C01C C00Q C014 C00V 70.4(12) . . . . ? C01C C00Q C014 C00X -53.6(14) . . . . ? C01C C00Q C01W C023 -0.2(17) . . . . ? C01C C021 C025 C023 -2(2) . . . . ? C01E N00F C015 C00O -90.3(12) . . . . ? C01E N00F C01J C018 45.8(11) . . . . ? C01F C01K C024 C017 -179.3(12) . . . . ? C01G C017 C01A C01S -178.6(12) . . . . ? C01G C017 C024 C01K 179.7(13) . . . . ? C01H N00B C01S C01A -28.9(19) . . . . ? C01H N00B C01S C01B 156.3(12) . . . . ? C01H N00H C00X C014 -156.7(10) . . . . ? C01H N00H C00X C01L 78.5(13) . . . . ? C01J N00F C015 C00O 150.8(9) . . . . ? C01J N00F C01E C01Q -41.4(12) . . . . ? C01J C018 C01Q C01E 8.0(14) . . . . ? C01K C01B C01S N00B 177.0(11) . . . . ? C01K C01B C01S C01A 2.0(17) . . . . ? C01L N00N C012 C020 170.0(9) . . . . ? C01L N00N C01M C01D -161.4(9) . . . . ? C01L C00X C014 O1 62.1(11) . . . . ? C01L C00X C014 C00Q -57.1(12) . . . . ? C01L C00X C014 C00V -177.7(9) . . . . ? C01M N00N C012 C020 45.6(11) . . . . ? C01M N00N C01L C00X -94.0(11) . . . . ? C01M C01D C020 C012 12.8(12) . . . . ? C01N C01Z C026 C01Y 1(2) . . . . ? C01P C00V C010 C019 1.9(17) . . . . ? C01P C00V C014 O1 139.0(10) . . . . ? C01P C00V C014 C00Q -102.1(11) . . . . ? C01P C00V C014 C00X 19.6(14) . . . . ? C01Q C018 C01J N00F -32.5(12) . . . . ? C01R C00P C00S C00R -2.0(18) . . . . ? C01R C00P C00S C00W 178.5(11) . . . . ? C01S N00B C01H S002 150.2(10) . . . . ? C01S N00B C01H N00H -31.8(18) . . . . ? C01S C01B C01K C01F 177.6(11) . . . . ? C01S C01B C01K C024 -0.9(19) . . . . ? C01U N1 C00U C00Z -20.8(14) . . . . ? C01U N1 C00U C011 164.8(9) . . . . ? C01U N00G C00O C00W -165.8(9) . . . . ? C01U N00G C00O C015 70.5(12) . . . . ? C01V C00T C00Y C022 -179.2(11) . . . . ? C01V C00T C011 C00U 177.8(10) . . . . ? C01W C00Q C014 O1 11.6(13) . . . . ? C01W C00Q C014 C00V -106.7(11) . . . . ? C01W C00Q C014 C00X 129.3(11) . . . . ? C01W C00Q C01C C021 -1.6(17) . . . . ? C01W C023 C025 C021 0.4(19) . . . . ? C01Y C1 C00W O2 -169.0(9) . . . . ? C01Y C1 C00W C00O 72.3(12) . . . . ? C01Y C1 C00W C00S -50.1(13) . . . . ? C01Y C1 C013 C01N 2.1(17) . . . . ? C020 C01D C01M N00N 14.3(12) . . . . ? C024 C017 C01A C01S -0.3(19) . . . . ? C024 C017 C01G F00I -112.0(15) . . . . ? C024 C017 C01G F00J 131.3(13) . . . . ? C024 C017 C01G F00K 15(2) . . . . ?