#------------------------------------------------------------------------------ #$Date: 2024-03-28 04:27:32 +0200 (Thu, 28 Mar 2024) $ #$Revision: 290695 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248356.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_7248356 loop_ _publ_author_name 'Polo-Cuadrado, Efra\'in' 'Osorio, Edison' 'Acosta-Quiroga, Karen' 'Camargo-Ayala, Paola Andrea' 'Brito, Iv\'an' 'Rodriguez, Jany' 'Alderete, Joel B.' 'Forero-Doria, Oscar' 'Blanco-Acu\~na, Edgard Fabi\'an' 'Guti\'errez, Margarita' _publ_section_title ; Nonlinear optical and spectroscopic properties, thermal analysis, and hemolytic capacity evaluation of quinoline-1,3-benzodioxole chalcone ; _journal_issue 15 _journal_name_full 'RSC Advances' _journal_page_first 10199 _journal_page_last 10208 _journal_paper_doi 10.1039/D4RA00820K _journal_volume 14 _journal_year 2024 _chemical_formula_moiety 'C26 H18 N2 O4, H2 O' _chemical_formula_sum 'C25 H16 N2 O4' _chemical_formula_weight 408.40 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-01-05 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-10-06 deposited with the CCDC. 2024-03-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 31.7839(12) _cell_length_b 5.0577(2) _cell_length_c 26.4285(11) _cell_measurement_reflns_used 9008 _cell_measurement_temperature 299.00 _cell_volume 4248.5(3) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 299.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0707 _diffrn_reflns_av_unetI/netI 0.0598 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 40562 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.376 _diffrn_reflns_theta_min 2.563 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6475 _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0837 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.8687. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.277 _exptl_crystal_F_000 1696 _refine_diff_density_max 0.367 _refine_diff_density_min -0.372 _refine_diff_density_rms 0.137 _refine_ls_abs_structure_details ; Flack x determined using 2705 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.2(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 609 _refine_ls_number_reflns 8652 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.121 _refine_ls_R_factor_all 0.0779 _refine_ls_R_factor_gt 0.0558 _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^)+(0.0823P)^2^+0.5813P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1414 _refine_ls_wR_factor_ref 0.1607 _reflns_Friedel_coverage 0.948 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.991 _reflns_number_gt 6885 _reflns_number_total 8652 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ra00820k2.cif _cod_data_source_block ni19 _cod_database_code 7248356 _shelx_shelxl_version_number 2019/1 _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. ; _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 O(H,H) groups 2.a Free rotating group: O006(H00A,H00B), O00C(H00C,H00D) 2.b Secondary CH2 refined with riding coordinates: C01J(H01J,H01K), C01U(H01B,H01C) 2.c Aromatic/amide H refined with riding coordinates: C00E(H00E), C00H(H00H), C00M(H00M), C00P(H00P), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017), C019(H019), C01A(H01A), C01B(H01D), C01C(H01E), C01D(H01G), C01E(H01H), C01F(H01F), C01I(H01I), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S) ; _shelx_res_file ; TITL ni19_a.res in Pca2(1) ni19.res created by SHELXL-2019/1 at 18:18:06 on 05-Jan-2023 REM Old TITL NI19 in Pca2(1) REM SHELXT solution in Pca2(1): R1 0.136, Rweak 0.033, Alpha 0.007 REM 1.794 for 604 systematic absences, Orientation as input REM Flack x = 0.305 ( 0.750 ) from 2883 Parsons' quotients REM Formula found by SHELXT: C53 N9 O4 CELL 0.71073 31.7839 5.0577 26.4285 90 90 90 ZERR 8 0.0012 0.0002 0.0011 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,-Y,+Z SYMM 0.5-X,+Y,0.5+Z SFAC C H N O UNIT 200 128 16 32 L.S. 10 PLAN 75 TEMP 25.85 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.082300 0.581300 FVAR 0.36422 O001 4 0.271745 0.906369 0.475037 11.00000 0.03045 0.05640 = 0.05227 -0.01399 0.00498 -0.00896 O002 4 0.487380 1.494152 0.520401 11.00000 0.03286 0.05930 = 0.04743 -0.00977 0.00624 -0.01025 N003 3 0.542008 1.408057 0.467485 11.00000 0.02910 0.03498 = 0.04292 -0.00021 0.00052 -0.00440 N004 3 0.214226 1.018628 0.521554 11.00000 0.02854 0.04094 = 0.03818 -0.00881 0.00381 -0.00475 O005 4 0.490308 0.643179 0.287149 11.00000 0.07615 0.06624 = 0.04113 -0.00849 0.01007 -0.02684 AFIX 6 O006 4 0.359437 0.944005 0.510041 11.00000 0.06261 0.07991 = 0.10590 -0.00605 -0.00617 0.00012 H00A 2 0.376987 0.820836 0.504192 11.00000 -1.50000 H00B 2 0.373137 1.085516 0.504623 11.00000 -1.50000 AFIX 0 O007 4 0.331275 -0.415701 0.251090 11.00000 0.05894 0.06428 = 0.04887 -0.01483 0.00377 -0.02124 O008 4 0.427146 2.781543 0.748021 11.00000 0.05874 0.06529 = 0.04960 -0.02153 0.00599 -0.02404 O009 4 0.296280 -0.441175 0.327597 11.00000 0.05723 0.07880 = 0.05779 -0.00542 0.01023 -0.03088 N00A 3 0.139685 0.537635 0.426767 11.00000 0.02794 0.04744 = 0.04526 -0.00624 -0.00078 -0.00507 N00B 3 0.615713 1.967149 0.547542 11.00000 0.03084 0.04555 = 0.04523 0.00025 0.00051 -0.00409 AFIX 6 O00C 4 0.398388 1.447409 0.487446 11.00000 0.06654 0.08686 = 0.10893 -0.01849 -0.00400 0.00427 H00C 2 0.392387 1.581546 0.505427 11.00000 -1.50000 H00D 2 0.422410 1.398536 0.497993 11.00000 -1.50000 AFIX 0 C00D 1 0.232565 1.200882 0.555546 11.00000 0.03074 0.03322 = 0.03409 -0.00180 -0.00245 -0.00251 C00E 1 0.542596 1.175105 0.388683 11.00000 0.02596 0.05084 = 0.04074 0.00108 0.00175 -0.00462 AFIX 43 H00E 2 0.566475 1.270869 0.379867 11.00000 -1.20000 AFIX 0 C00F 1 0.523003 1.220225 0.435145 11.00000 0.02978 0.02923 = 0.03698 0.00613 -0.00571 0.00088 O00G 4 0.465073 2.798279 0.673209 11.00000 0.05684 0.07793 = 0.05829 -0.01854 0.01441 -0.03644 C00H 1 0.526661 0.989523 0.355978 11.00000 0.03231 0.04604 = 0.03936 -0.00275 0.00013 -0.00072 AFIX 43 H00H 2 0.540141 0.961091 0.325223 11.00000 -1.20000 AFIX 0 C00I 1 0.159606 0.365941 0.394748 11.00000 0.03508 0.03149 = 0.03458 0.00375 -0.00223 -0.00571 C00J 1 0.234014 0.880807 0.484054 11.00000 0.02994 0.03569 = 0.03392 -0.00233 -0.00110 -0.00482 C00K 1 0.523551 1.538904 0.507007 11.00000 0.03380 0.03915 = 0.03343 0.00550 -0.00010 -0.00363 C00L 1 0.490882 0.842675 0.367568 11.00000 0.03139 0.03495 = 0.03471 0.00551 -0.00396 0.00280 C00M 1 0.134877 0.202157 0.363130 11.00000 0.04706 0.04889 = 0.05442 0.00058 -0.00717 -0.01798 AFIX 43 H00M 2 0.105694 0.213405 0.364493 11.00000 -1.20000 AFIX 0 C00N 1 0.391571 0.105245 0.317435 11.00000 0.03678 0.03267 = 0.04018 0.00335 -0.00209 0.00211 O00O 4 0.262320 1.773744 0.704743 11.00000 0.12260 0.13159 = 0.04861 -0.03780 0.03426 -0.08578 C00P 1 0.425240 0.297411 0.310696 11.00000 0.04287 0.03931 = 0.03867 0.00154 0.00368 0.00283 AFIX 43 H00P 2 0.437645 0.299254 0.278827 11.00000 -1.20000 AFIX 0 C00Q 1 0.554324 2.072623 0.598777 11.00000 0.03569 0.03587 = 0.03512 0.00612 0.00315 -0.00259 C00R 1 0.227472 0.518542 0.422267 11.00000 0.02981 0.03664 = 0.03645 0.00206 0.00208 -0.00522 AFIX 43 H00R 2 0.256703 0.512987 0.421122 11.00000 -1.20000 AFIX 0 C00S 1 0.207724 0.694972 0.453731 11.00000 0.03282 0.02886 = 0.02685 0.00104 -0.00024 -0.00507 C00T 1 0.211575 1.245123 0.601189 11.00000 0.03209 0.05469 = 0.03956 -0.01018 0.00450 -0.00912 AFIX 43 H00T 2 0.187152 1.151739 0.608685 11.00000 -1.20000 AFIX 0 C00U 1 0.474775 0.648759 0.329369 11.00000 0.03949 0.03451 = 0.03918 0.00677 -0.00152 0.00046 C00V 1 0.487747 1.071088 0.447992 11.00000 0.04121 0.03579 = 0.03605 0.00439 0.00362 -0.00509 AFIX 43 H00V 2 0.474597 1.096521 0.479048 11.00000 -1.20000 AFIX 0 C00W 1 0.153370 0.028606 0.330798 11.00000 0.06953 0.04685 = 0.04334 -0.00745 -0.01430 -0.01388 AFIX 43 H00W 2 0.136733 -0.076440 0.309969 11.00000 -1.20000 AFIX 0 C00X 1 0.197114 0.006513 0.328554 11.00000 0.07134 0.04323 = 0.04094 -0.00742 -0.00194 -0.00325 AFIX 43 H00X 2 0.209450 -0.113842 0.306470 11.00000 -1.20000 AFIX 0 C00Y 1 0.597046 2.109871 0.585567 11.00000 0.03351 0.03030 = 0.03562 0.00646 -0.00207 -0.00024 C00Z 1 0.327259 -0.252284 0.330343 11.00000 0.03199 0.05049 = 0.04095 0.00282 0.00116 -0.00316 C010 1 0.203836 0.346084 0.391743 11.00000 0.04045 0.02776 = 0.03070 0.00386 0.00228 -0.00089 C011 1 0.284144 1.522096 0.579423 11.00000 0.03790 0.03778 = 0.04075 0.00311 0.00095 -0.01411 AFIX 43 H011 2 0.308467 1.615989 0.571690 11.00000 -1.20000 AFIX 0 C012 1 0.163243 0.694922 0.454138 11.00000 0.03400 0.03848 = 0.04028 -0.00531 0.00243 -0.00440 AFIX 43 H012 2 0.149764 0.814905 0.475311 11.00000 -1.20000 AFIX 0 C013 1 0.268891 1.339057 0.545220 11.00000 0.04467 0.03835 = 0.03727 -0.00175 0.00852 -0.00808 AFIX 43 H013 2 0.283225 1.309048 0.515085 11.00000 -1.20000 AFIX 0 C014 1 0.440479 0.467427 0.343030 11.00000 0.03872 0.03815 = 0.03665 0.00324 -0.00262 -0.00041 AFIX 43 H014 2 0.429345 0.473959 0.375548 11.00000 -1.20000 AFIX 0 C015 1 0.379492 -0.058796 0.277133 11.00000 0.03942 0.04118 = 0.03952 0.00034 0.00231 0.00226 AFIX 43 H015 2 0.392987 -0.047186 0.245989 11.00000 -1.20000 AFIX 0 C016 1 0.263870 1.568681 0.625141 11.00000 0.03916 0.03336 = 0.03772 0.00042 -0.00530 -0.00690 C017 1 0.621256 2.298960 0.611757 11.00000 0.03964 0.04402 = 0.05343 0.00236 -0.01014 -0.00583 AFIX 43 H017 2 0.649230 2.325291 0.602755 11.00000 -1.20000 AFIX 0 C018 1 0.549807 1.738474 0.534269 11.00000 0.02948 0.03569 = 0.03125 0.00805 -0.00030 -0.00258 C019 1 0.604212 2.443643 0.650083 11.00000 0.06161 0.05048 = 0.04681 -0.00760 -0.01311 -0.00889 AFIX 43 H019 2 0.620646 2.565182 0.667595 11.00000 -1.20000 AFIX 0 C01A 1 0.377218 2.444873 0.719592 11.00000 0.04690 0.04817 = 0.03198 -0.00541 0.00345 -0.00978 AFIX 43 H01A 2 0.362349 2.440077 0.749886 11.00000 -1.20000 AFIX 0 C01B 1 0.337915 -0.100226 0.370973 11.00000 0.05096 0.06623 = 0.04048 -0.00144 0.00751 -0.01331 AFIX 43 H01D 2 0.324269 -0.116950 0.401936 11.00000 -1.20000 AFIX 0 C01C 1 0.472306 0.884314 0.414266 11.00000 0.03640 0.03288 = 0.04215 0.00822 -0.00221 -0.00428 AFIX 43 H01E 2 0.448887 0.784646 0.423279 11.00000 -1.20000 AFIX 0 C01D 1 0.531639 1.881737 0.571662 11.00000 0.03224 0.04395 = 0.03854 0.00000 0.00704 -0.00472 AFIX 43 H01G 2 0.503492 1.852820 0.579522 11.00000 -1.20000 AFIX 0 C01E 1 0.592544 1.791270 0.523727 11.00000 0.03257 0.04038 = 0.04427 -0.00219 0.00327 0.00110 AFIX 43 H01H 2 0.605259 1.694422 0.498018 11.00000 -1.20000 AFIX 0 C01F 1 0.221742 0.160687 0.358607 11.00000 0.05289 0.03740 = 0.04193 -0.00039 0.00387 -0.00271 AFIX 43 H01F 2 0.250841 0.142971 0.357172 11.00000 -1.20000 AFIX 0 C01G 1 0.365493 2.283429 0.678488 11.00000 0.04247 0.04200 = 0.03487 -0.00212 -0.00410 -0.00829 C01H 1 0.347717 -0.235087 0.284374 11.00000 0.03587 0.03570 = 0.03877 0.00278 -0.00139 -0.00036 C01I 1 0.561331 2.408297 0.663185 11.00000 0.07298 0.05298 = 0.04726 -0.01279 0.00576 0.00119 AFIX 43 H01I 2 0.549602 2.507679 0.689215 11.00000 -1.20000 AFIX 0 C01J 1 0.298242 -0.546485 0.277902 11.00000 0.04029 0.04936 = 0.05513 0.00012 0.00056 -0.00780 AFIX 23 H01J 2 0.271638 -0.519043 0.260701 11.00000 -1.20000 H01K 2 0.303724 -0.735012 0.279294 11.00000 -1.20000 AFIX 0 C01K 1 0.432948 2.617169 0.669131 11.00000 0.03754 0.05218 = 0.04652 -0.00822 0.00181 -0.01313 C01L 1 0.227180 1.427872 0.635154 11.00000 0.04150 0.05675 = 0.03885 -0.01083 0.00477 -0.00915 AFIX 43 H01L 2 0.212888 1.457482 0.665332 11.00000 -1.20000 AFIX 0 C01M 1 0.370069 0.080187 0.363763 11.00000 0.04680 0.05541 = 0.03767 -0.01074 -0.00149 -0.00672 AFIX 43 H01M 2 0.377781 0.189134 0.390550 11.00000 -1.20000 AFIX 0 C01N 1 0.388346 2.298833 0.633423 11.00000 0.05362 0.06311 = 0.03917 -0.01247 0.00314 -0.01896 AFIX 43 H01N 2 0.380387 2.193593 0.606201 11.00000 -1.20000 AFIX 0 C01O 1 0.315992 1.928332 0.652153 11.00000 0.04689 0.04518 = 0.04157 -0.00069 -0.00281 -0.01719 AFIX 43 H01O 2 0.329190 1.911062 0.620921 11.00000 -1.20000 AFIX 0 C01P 1 0.537203 2.229149 0.637774 11.00000 0.04988 0.05124 = 0.04915 -0.00448 0.01617 -0.00754 AFIX 43 H01P 2 0.508985 2.209994 0.646328 11.00000 -1.20000 AFIX 0 C01Q 1 0.410462 2.605812 0.713783 11.00000 0.04529 0.04496 = 0.03283 -0.00684 -0.00072 -0.00380 C01R 1 0.330280 2.103137 0.684539 11.00000 0.05801 0.04988 = 0.03619 0.00101 -0.00050 -0.01982 AFIX 43 H01R 2 0.316073 2.112868 0.715245 11.00000 -1.20000 AFIX 0 C01S 1 0.422427 2.465997 0.628178 11.00000 0.05936 0.07645 = 0.04170 -0.01702 0.01297 -0.02452 AFIX 43 H01S 2 0.437550 2.475283 0.598106 11.00000 -1.20000 AFIX 0 C01T 1 0.279629 1.758682 0.663895 11.00000 0.05772 0.05428 = 0.04011 -0.00370 -0.00218 -0.01942 C01U 1 0.463052 2.892350 0.724179 11.00000 0.05337 0.06799 = 0.06358 -0.01394 -0.00047 -0.02274 AFIX 23 H01B 2 0.488300 2.841400 0.742345 11.00000 -1.20000 H01C 2 0.461125 3.083750 0.724405 11.00000 -1.20000 AFIX 0 H003 2 0.564439 1.453902 0.453962 11.00000 0.08500 H004 2 0.190087 0.977437 0.526742 11.00000 0.03919 HKLF 4 REM ni19_a.res in Pca2(1) REM wR2 = 0.1607, GooF = S = 1.121, Restrained GooF = 1.121 for all data REM R1 = 0.0558 for 6885 Fo > 4sig(Fo) and 0.0779 for all 8652 data REM 609 parameters refined using 1 restraints END WGHT 0.0823 0.5813 REM Highest difference peak 0.367, deepest hole -0.372, 1-sigma level 0.137 Q1 1 0.4009 1.5870 0.5211 11.00000 0.05 0.37 Q2 1 0.4002 1.2607 0.5006 11.00000 0.05 0.36 Q3 1 0.1359 0.0169 0.3598 11.00000 0.05 0.35 Q4 1 0.3975 1.4169 0.5270 11.00000 0.05 0.35 Q5 1 0.1569 -0.1785 0.3041 11.00000 0.05 0.35 Q6 1 0.3565 0.9272 0.4754 11.00000 0.05 0.34 Q7 1 0.3990 0.9739 0.5048 11.00000 0.05 0.33 Q8 1 0.3428 -0.2148 0.4390 11.00000 0.05 0.33 Q9 1 0.4047 1.3856 0.5518 11.00000 0.05 0.33 Q10 1 0.4016 0.9669 0.5347 11.00000 0.05 0.33 Q11 1 0.5651 2.4210 0.7231 11.00000 0.05 0.33 Q12 1 0.1645 0.0136 0.2859 11.00000 0.05 0.33 Q13 1 0.4162 1.1425 0.5238 11.00000 0.05 0.33 Q14 1 0.4194 1.2818 0.5433 11.00000 0.05 0.33 Q15 1 0.4029 2.2605 0.5549 11.00000 0.05 0.33 Q16 1 0.3608 1.1146 0.4623 11.00000 0.05 0.32 Q17 1 0.0974 0.2246 0.3815 11.00000 0.05 0.32 Q18 1 0.5966 2.7601 0.6983 11.00000 0.05 0.32 Q19 1 0.4074 1.6105 0.5536 11.00000 0.05 0.32 Q20 1 0.5637 2.6919 0.6998 11.00000 0.05 0.31 Q21 1 0.5836 1.1168 0.3924 11.00000 0.05 0.31 Q22 1 0.4048 -0.2655 0.2148 11.00000 0.05 0.31 Q23 1 0.0985 0.0190 0.3760 11.00000 0.05 0.31 Q24 1 0.4250 1.6744 0.5396 11.00000 0.05 0.31 Q25 1 0.5656 1.3937 0.3717 11.00000 0.05 0.31 Q26 1 0.4047 -0.2273 0.2039 11.00000 0.05 0.30 Q27 1 0.5856 2.3317 0.6852 11.00000 0.05 0.30 Q28 1 0.1460 0.1740 0.3208 11.00000 0.05 0.30 Q29 1 0.6184 2.5475 0.6998 11.00000 0.05 0.30 Q30 1 0.3588 1.4223 0.4764 11.00000 0.05 0.30 Q31 1 0.5995 1.2637 0.3769 11.00000 0.05 0.30 Q32 1 0.1758 1.2871 0.5969 11.00000 0.05 0.29 Q33 1 0.3772 0.7548 0.5018 11.00000 0.05 0.29 Q34 1 0.3473 0.6225 0.4662 11.00000 0.05 0.29 Q35 1 0.3743 1.5980 0.4891 11.00000 0.05 0.29 Q36 1 0.0830 0.3427 0.3778 11.00000 0.05 0.29 Q37 1 0.3188 2.6336 0.7651 11.00000 0.05 0.29 Q38 1 0.6108 2.2875 0.6637 11.00000 0.05 0.29 Q39 1 0.1922 0.1765 0.2832 11.00000 0.05 0.29 Q40 1 0.3583 0.2558 0.4407 11.00000 0.05 0.29 Q41 1 0.5458 1.0559 0.3853 11.00000 0.05 0.29 Q42 1 0.3641 1.5376 0.4844 11.00000 0.05 0.28 Q43 1 0.4330 -0.1490 0.2202 11.00000 0.05 0.28 Q44 1 0.3283 0.7793 0.4725 11.00000 0.05 0.28 Q45 1 0.3272 -0.3252 0.4560 11.00000 0.05 0.28 Q46 1 0.4065 -0.0742 0.2181 11.00000 0.05 0.28 Q47 1 0.6568 2.6413 0.6401 11.00000 0.05 0.28 Q48 1 0.6375 2.9302 0.6521 11.00000 0.05 0.28 Q49 1 0.6033 2.7598 0.6679 11.00000 0.05 0.28 Q50 1 0.4045 -0.1495 0.1845 11.00000 0.05 0.28 Q51 1 0.3830 -0.0074 0.1802 11.00000 0.05 0.28 Q52 1 0.1768 -0.3371 0.2918 11.00000 0.05 0.28 Q53 1 0.1748 -0.1361 0.2605 11.00000 0.05 0.28 Q54 1 0.4215 0.0065 0.2202 11.00000 0.05 0.28 Q55 1 0.3433 2.5594 0.7982 11.00000 0.05 0.28 Q56 1 0.3207 2.4631 0.7830 11.00000 0.05 0.28 Q57 1 0.1611 1.2334 0.6179 11.00000 0.05 0.28 Q58 1 0.6179 1.3367 0.3573 11.00000 0.05 0.27 Q59 1 0.3240 1.0688 0.4822 11.00000 0.05 0.27 Q60 1 0.3338 -0.0135 0.4385 11.00000 0.05 0.27 Q61 1 0.6234 2.6052 0.6462 11.00000 0.05 0.27 Q62 1 0.1598 1.0223 0.6264 11.00000 0.05 0.27 Q63 1 0.3624 2.3476 0.8026 11.00000 0.05 0.27 Q64 1 0.4378 1.9924 0.5809 11.00000 0.05 0.27 Q65 1 0.3144 2.2634 0.7451 11.00000 0.05 0.27 Q66 1 0.6423 2.1195 0.6445 11.00000 0.05 0.27 Q67 1 0.5659 2.0821 0.6874 11.00000 0.05 0.26 Q68 1 0.5661 2.5357 0.6866 11.00000 0.05 0.26 Q69 1 0.5444 1.1314 0.4160 11.00000 0.05 0.26 Q70 1 0.6343 2.1547 0.6548 11.00000 0.05 0.26 Q71 1 0.1360 0.3718 0.3546 11.00000 0.05 0.26 Q72 1 0.4545 1.4070 0.5370 11.00000 0.05 0.26 Q73 1 0.3250 0.4549 0.4482 11.00000 0.05 0.26 Q74 1 0.6795 2.4788 0.5952 11.00000 0.05 0.26 Q75 1 0.5617 1.1360 0.3417 11.00000 0.05 0.25 ; _shelx_res_checksum 8959 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6 6.50 4.90 10 4 -6 9.60 3.10 10 -4 6 17.50 4.60 -10 4 6 8.70 3.60 10 4 -6 11.20 4.20 10 4 6 15.30 4.20 10 -4 -6 10.70 2.70 -10 -4 6 20.30 4.90 10 4 6 20.40 4.70 -10 4 -6 5.40 3.30 10 -4 -6 12.00 5.60 -10 -5 -6 17.60 7.80 -10 5 6 17.20 4.80 10 -5 6 12.40 6.10 10 5 -6 14.80 5.40 10 -5 6 21.20 5.80 -10 -5 6 23.00 5.70 10 5 6 27.20 6.00 10 -5 -6 22.00 6.50 10 5 6 29.00 5.40 10 -5 -6 28.20 4.00 -10 5 -6 21.80 4.60 10 6 -6 -3.40 4.80 -10 6 6 -4.10 4.20 10 -6 6 -0.10 5.80 -10 -6 -6 1.80 6.50 10 6 6 -5.30 5.30 10 -6 -6 1.80 6.00 -10 -6 6 -0.70 5.30 -10 6 -6 1.00 3.90 10 6 6 -3.00 3.90 -10 0 -7 361.46 26.30 10 0 7 356.96 26.00 -10 0 -7 363.96 26.00 10 0 7 356.96 26.30 -10 0 7 345.67 25.60 -10 0 -7 363.86 26.40 10 0 7 369.86 26.40 -10 0 7 325.97 26.00 -10 0 7 380.46 26.40 10 0 -7 316.77 25.60 -10 1 7 169.58 13.20 10 -1 7 162.78 13.50 -10 1 7 171.98 13.10 10 1 -7 156.38 13.40 10 -1 7 175.38 13.80 10 -1 7 176.48 13.70 -10 1 7 188.58 13.70 10 -1 7 163.18 13.10 -10 -1 -7 173.88 13.50 10 1 -7 165.58 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15 -3 -8 99.09 11.10 -15 3 -8 126.59 10.00 15 3 8 116.19 11.10 -15 -3 8 108.69 10.30 15 4 -8 15.70 5.40 15 4 -8 26.40 4.70 15 -4 8 21.10 5.60 -15 4 8 18.70 3.90 15 -4 8 17.80 6.00 15 -4 -8 22.70 3.30 15 -4 -8 19.50 6.10 15 4 8 24.80 5.50 15 4 8 27.70 5.80 -15 -4 8 23.10 5.10 -15 4 -8 25.70 4.20 15 5 -8 -0.80 4.60 15 -5 8 3.70 5.20 15 -5 8 1.50 5.70 -15 5 8 7.60 3.80 15 -5 -8 10.60 5.90 15 5 8 0.90 5.50 15 5 8 15.50 5.10 15 -5 -8 6.30 2.30 -15 -5 8 16.00 5.30 -15 5 -8 4.40 3.50 -15 0 9 0.80 1.80 -15 0 -9 -0.90 1.80 15 0 9 -1.20 2.70 15 0 9 3.60 2.80 15 0 9 -0.30 1.80 -15 0 9 -0.10 1.20 15 -1 9 61.59 6.60 15 -1 9 55.29 6.40 -15 1 9 55.69 5.60 -15 1 9 61.79 5.90 15 -1 9 60.29 5.40 -15 1 9 61.99 5.50 15 1 -9 56.19 6.10 15 -1 9 59.09 6.50 15 -1 -9 57.89 5.50 15 1 9 61.89 6.60 -15 -1 9 54.39 6.00 -15 1 -9 63.69 5.40 15 1 9 59.79 6.60 15 1 9 71.09 6.10 15 -1 -9 60.19 5.50 15 -2 9 78.39 8.00 15 -2 9 82.09 7.20 15 2 -9 71.39 7.50 -15 2 9 74.79 6.40 15 -2 9 77.89 7.90 15 -2 9 82.69 6.70 15 2 -9 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-4 -3 2.10 5.10 22 -4 -3 8.20 4.20 22 4 3 7.40 4.90 22 -5 3 -4.20 5.20 22 -5 3 8.40 5.90 -22 5 3 3.60 2.80 22 5 -3 8.60 6.10 -22 5 3 0.40 2.80 22 5 -3 2.80 4.90 -22 5 -3 0.30 2.90 22 5 3 5.30 5.30 22 -5 -3 4.40 5.60 -22 -5 3 0.20 6.30 22 -5 -3 -5.30 3.90 -22 5 -3 2.50 2.90 22 0 -4 144.49 11.00 22 0 4 147.39 12.50 -22 0 4 159.88 12.10 22 0 4 144.89 12.40 22 0 -4 136.59 12.50 22 0 4 129.29 10.90 22 -1 4 0.90 3.40 22 -1 4 4.50 3.60 22 1 -4 8.90 4.20 -22 -1 4 1.30 2.30 22 -1 -4 0.90 2.70 22 1 4 -0.30 3.40 22 -1 -4 -0.10 3.40 22 1 4 5.10 2.30 22 2 -4 236.38 17.80 22 -2 4 239.58 18.40 22 -2 4 216.48 17.90 22 -2 4 224.48 18.20 22 2 -4 224.08 18.30 22 2 4 210.88 17.60 22 2 4 246.18 18.50 22 -2 -4 203.18 17.90 22 -2 -4 198.68 17.60 22 -3 4 117.99 11.40 22 3 -4 120.29 11.10 22 3 -4 122.59 11.10 22 -3 4 112.09 11.10 22 -3 4 120.79 10.10 -22 3 4 98.19 8.60 22 -3 -4 108.69 11.00 -22 3 -4 104.59 8.60 22 -3 -4 116.79 10.30 22 3 4 108.69 11.30 22 3 4 123.09 10.70 22 4 -4 38.80 6.70 22 4 -4 37.50 6.90 22 -4 4 39.70 6.80 22 -4 4 35.40 7.10 -22 4 4 35.90 4.30 -22 4 4 38.00 4.30 22 -4 -4 31.60 5.70 22 4 4 49.99 7.30 22 -4 -4 24.10 6.30 -22 4 -4 36.90 4.30 22 4 4 30.80 6.10 22 -5 4 8.50 6.60 22 5 -4 4.80 4.80 -22 5 4 1.00 3.00 -22 5 4 -1.50 2.70 22 5 -4 -2.40 5.20 22 -5 4 6.70 6.20 22 5 4 6.00 5.10 22 -5 -4 5.50 5.90 -22 5 -4 -1.40 2.90 22 -5 -4 3.00 4.40 -22 -5 4 5.10 5.90 22 0 5 -1.90 1.60 22 0 5 3.10 4.00 22 0 -5 -1.70 1.60 22 0 5 2.90 3.40 22 0 -5 6.80 4.00 -22 0 5 3.60 2.20 22 -1 5 40.30 6.00 22 1 -5 40.70 6.20 22 -1 5 34.00 5.80 -22 -1 5 37.60 4.40 22 1 5 33.30 5.30 22 -1 -5 39.40 5.20 22 -1 -5 40.40 6.30 22 1 5 43.50 4.60 22 -2 5 234.88 18.40 22 2 -5 226.98 18.80 22 -2 5 239.88 18.90 22 -2 5 232.68 18.80 22 2 -5 242.28 18.30 22 2 5 207.38 18.10 22 -2 -5 207.98 18.30 22 2 5 233.58 18.80 22 -3 5 54.29 7.90 22 3 -5 39.50 6.60 22 3 -5 44.70 6.30 -22 3 5 36.10 3.80 22 -3 5 36.10 6.40 22 -3 5 40.20 5.70 22 3 5 37.30 5.70 22 3 5 28.50 6.70 22 -3 -5 26.40 5.90 -22 3 -5 35.20 3.70 22 -3 -5 47.50 5.90 22 -4 5 9.90 5.90 22 -4 5 -2.20 4.80 22 4 -5 7.60 4.60 22 4 -5 5.00 4.70 -22 4 5 5.10 2.40 22 -4 -5 4.90 3.90 -22 4 -5 3.60 2.40 22 4 5 4.80 4.30 22 -4 -5 0.40 4.50 -22 -4 5 11.40 4.80 22 4 5 11.20 5.30 -22 5 5 6.60 3.30 22 -5 5 -1.70 5.80 22 -5 5 9.90 6.50 22 5 -5 -3.20 4.20 22 5 -5 2.30 5.10 -22 5 5 0.40 3.50 22 -5 -5 -7.10 5.40 -22 5 -5 -2.20 2.80 22 -5 -5 1.30 4.10 -22 -5 5 -5.50 5.00 22 0 -6 80.29 8.80 22 0 6 82.19 7.10 -22 0 6 88.99 7.40 22 0 6 86.09 8.60 22 0 6 89.19 8.80 22 1 -6 152.78 12.60 22 -1 6 142.99 12.20 22 -1 6 141.89 12.30 22 1 6 145.59 11.20 -22 -1 6 134.99 11.00 22 1 6 133.49 12.30 22 -1 -6 119.29 11.30 22 2 -6 462.65 36.90 22 -2 6 445.86 36.40 22 -2 6 530.45 37.00 22 2 -6 547.15 36.60 22 -2 6 477.15 37.00 -22 2 6 488.35 35.10 -22 2 -6 469.05 35.10 22 2 6 501.25 36.40 22 2 6 512.05 37.00 22 -2 -6 413.66 36.30 22 -3 6 5.60 3.50 22 -3 6 3.60 4.60 22 3 -6 4.10 4.30 -22 3 6 -0.30 1.80 22 -3 6 -0.30 4.60 22 3 -6 2.20 3.90 22 -3 -6 3.00 3.90 22 3 6 -2.60 4.90 -22 3 -6 2.90 1.80 22 -3 -6 -0.80 3.20 22 3 6 -3.20 3.50 -22 4 6 17.30 3.30 22 4 -6 15.90 5.30 22 -4 6 24.00 6.50 22 4 -6 29.40 6.30 22 -4 6 20.10 5.70 22 -4 -6 14.00 4.40 -22 4 -6 16.70 3.20 22 4 6 4.00 4.60 -22 -4 6 24.90 5.40 22 -4 -6 18.90 6.10 22 4 6 19.20 6.40 22 5 -6 2.70 5.50 22 -5 6 5.90 6.40 22 -5 6 2.50 6.40 22 5 -6 -1.10 4.30 -22 5 -6 2.00 3.40 22 -5 -6 -1.00 5.60 22 5 6 3.60 5.70 22 -5 -6 5.50 3.80 -22 -5 6 6.10 5.50 22 0 -7 78.69 6.90 22 0 7 74.89 8.30 22 0 7 81.59 7.20 22 0 7 84.79 8.60 22 0 -7 77.29 8.30 -22 0 7 81.29 6.90 -22 1 7 39.70 4.00 22 -1 7 42.40 3.80 22 -1 7 35.20 5.70 22 1 -7 43.50 6.80 22 1 7 45.50 6.40 22 1 7 48.20 6.30 -22 -1 7 58.09 5.90 22 1 7 49.00 5.10 22 -1 -7 39.80 3.90 22 -1 -7 55.49 6.80 22 -2 7 140.49 12.10 22 2 -7 135.89 11.40 22 -2 7 122.19 11.40 -22 2 7 123.69 9.60 22 -2 7 125.69 11.80 22 2 -7 120.79 11.80 22 2 7 151.48 12.10 22 -2 -7 135.79 11.30 22 2 7 114.19 10.90 -22 2 -7 108.99 9.50 22 -3 7 38.10 5.40 22 -3 7 27.40 6.10 22 -3 7 29.60 6.40 22 3 -7 36.90 6.20 22 3 -7 34.20 5.80 -22 3 7 31.90 3.70 22 3 7 35.10 6.60 -22 3 -7 35.60 3.80 22 3 7 29.90 5.60 22 -3 -7 29.30 6.10 22 -4 7 12.80 5.70 22 4 -7 12.50 4.90 22 -4 7 15.80 5.90 22 4 -7 5.10 4.90 -22 -4 7 13.60 4.80 -22 4 -7 8.40 2.80 22 4 7 2.30 4.90 22 -4 -7 14.90 5.80 22 4 7 14.60 5.10 22 -4 -7 10.20 3.70 22 5 -7 -0.20 5.70 22 -5 7 4.80 6.50 22 5 -7 -1.90 4.20 22 -5 7 -10.20 5.20 -22 -5 7 -1.60 5.20 -22 5 -7 1.40 3.20 22 -5 -7 1.50 5.80 22 5 7 6.60 5.60 22 0 8 30.80 5.80 -22 0 8 32.10 5.00 22 0 8 31.70 3.60 22 0 -8 23.00 4.70 22 0 8 37.80 6.00 22 0 -8 27.40 3.60 -22 1 8 131.39 10.40 22 1 -8 138.29 12.30 22 -1 8 128.49 12.00 22 -1 8 141.39 12.20 22 -1 8 132.39 10.30 -22 1 -8 133.09 10.50 22 1 8 129.99 12.20 22 -1 -8 143.69 10.40 22 1 8 136.79 12.30 -22 -1 8 131.39 10.60 22 1 8 141.39 11.30 22 -1 -8 123.79 12.70 22 2 -8 29.80 4.90 22 -2 8 37.90 6.40 22 -2 8 18.70 5.10 22 -2 8 37.90 6.60 22 2 -8 21.90 5.70 22 -2 -8 30.90 5.20 -22 2 -8 22.80 2.90 22 2 8 13.90 3.70 22 2 8 33.70 5.90 22 -3 8 -2.50 3.50 22 3 -8 8.20 4.50 22 3 -8 -0.10 4.00 22 -3 8 -0.90 4.60 22 -3 8 1.90 5.00 -22 3 -8 0.00 1.90 22 -3 -8 2.10 3.80 -22 -3 8 -0.20 2.90 22 3 8 -1.90 3.50 22 3 8 2.80 5.00 22 -4 8 63.59 9.50 22 4 -8 43.90 7.50 22 4 -8 65.49 8.40 22 -4 8 40.10 7.90 22 -4 -8 45.50 8.00 22 4 8 69.39 9.60 22 4 8 71.09 8.70 -22 4 -8 54.79 6.00 22 5 -8 0.10 5.30 22 -5 8 -2.80 6.00 22 5 -8 6.30 4.40 22 -5 8 2.70 7.00 22 -5 -8 0.30 5.40 22 5 8 2.90 5.40 -22 -5 8 -0.70 4.90 22 0 9 73.89 8.40 22 0 9 78.89 8.50 -22 0 9 75.69 6.60 22 0 9 82.39 6.90 22 0 -9 77.39 6.90 -22 1 9 36.90 4.20 22 1 -9 37.30 5.80 22 -1 9 35.30 5.90 22 -1 9 43.30 6.30 22 -1 9 36.60 4.80 22 1 9 37.80 5.70 -22 -1 9 39.80 4.00 22 -1 -9 46.30 5.30 22 1 9 44.10 6.30 22 -1 -9 40.10 4.20 22 1 9 45.90 5.10 -22 1 -9 40.50 4.30 22 -2 9 141.09 12.80 22 2 -9 151.38 13.40 22 2 -9 154.28 12.70 22 -2 9 154.88 13.60 22 -2 9 133.79 13.20 -22 2 9 147.49 11.40 -22 2 -9 152.08 11.40 22 -2 -9 131.39 12.30 22 2 9 145.49 13.30 22 -3 9 6.50 5.10 22 -3 9 -1.00 4.80 22 3 -9 2.00 4.10 22 -3 9 -2.80 3.30 -22 3 9 5.70 2.50 22 3 -9 -5.30 4.00 -22 -3 9 3.80 3.20 22 -3 -9 8.30 4.20 -22 3 -9 1.80 2.20 22 3 9 -2.30 4.80 22 3 9 1.70 3.80 22 -4 9 43.20 7.50 22 4 -9 36.80 6.60 22 -4 9 43.20 8.30 22 4 -9 39.90 7.40 -22 4 9 32.70 4.90 -22 -4 9 50.89 6.80 -22 4 -9 38.70 4.90 22 4 9 39.40 6.80 22 -4 -9 33.90 6.90 22 4 9 55.99 8.60 22 0 10 21.30 5.20 -22 0 10 21.80 3.60 22 0 -10 29.50 3.70 22 0 10 23.00 5.10 22 0 10 25.00 3.50 -22 0 10 29.00 3.30 22 1 -10 103.69 9.30 -22 1 10 109.59 9.00 22 -1 10 106.09 10.50 22 -1 10 112.49 8.60 22 -1 10 120.09 10.50 -22 1 10 92.99 8.60 22 1 10 97.89 9.30 22 1 10 114.49 10.70 -22 -1 10 102.29 8.20 22 -1 -10 108.29 8.70 -22 1 -10 95.69 8.70 22 -1 -10 110.29 9.10 22 1 10 118.69 10.40 22 2 -10 15.60 5.40 22 2 -10 30.70 5.00 22 -2 10 26.90 5.30 -22 2 10 23.00 3.40 22 -2 10 22.00 5.60 22 -2 10 19.60 5.10 -22 -2 10 28.60 3.70 22 2 10 32.10 6.10 22 -2 -10 23.30 4.60 -22 2 -10 24.10 3.20 22 3 -10 5.00 4.40 22 -3 10 16.40 4.20 22 -3 10 12.30 5.40 22 3 -10 15.10 5.10 -22 3 10 16.20 3.00 22 -3 10 9.40 5.30 22 3 10 6.70 4.90 22 3 10 16.30 4.60 -22 3 -10 15.00 2.90 22 -3 -10 11.20 4.60 -22 -3 10 9.20 4.20 -22 4 10 17.80 3.80 22 4 -10 26.90 6.50 22 -4 10 14.40 6.00 22 -4 -10 19.40 5.70 22 4 10 6.60 4.60 -22 4 -10 17.70 3.50 -22 -4 10 15.10 4.70 -22 0 11 196.18 15.20 22 0 11 192.28 15.20 -22 0 11 193.18 14.60 22 0 11 196.08 16.30 22 0 -11 189.58 15.10 22 0 11 196.98 16.50 22 -1 11 18.10 4.80 22 1 -11 11.00 3.50 -22 1 11 13.00 2.80 -22 1 11 15.30 3.20 22 -1 11 20.00 5.00 22 -1 11 17.40 2.90 22 -1 -11 12.00 3.30 22 1 11 19.60 3.70 22 -1 -11 17.40 3.00 22 1 11 23.50 5.30 -22 1 -11 10.80 2.80 22 1 11 25.90 5.60 22 -2 11 29.50 3.70 22 -2 11 31.20 6.20 -22 2 11 31.50 4.00 22 -2 11 33.40 5.70 22 -2 11 21.50 5.80 22 2 -11 24.50 5.20 -22 2 -11 26.80 3.80 -22 -2 11 33.80 3.80 -22 -2 11 35.20 3.60 22 -2 -11 32.40 5.30 22 2 11 29.90 6.20 22 -3 11 9.60 5.20 22 -3 11 14.80 4.30 22 -3 11 19.20 5.90 22 3 -11 6.80 4.60 -22 3 11 9.90 3.00 22 3 11 6.40 5.40 22 -3 -11 8.10 4.30 22 3 11 15.90 4.80 -22 3 -11 14.00 3.10 -22 -3 11 20.90 3.70 22 4 -11 17.90 6.00 -22 4 11 14.40 3.70 22 -4 11 17.50 6.20 22 -4 11 27.20 6.80 22 -4 -11 14.10 5.60 22 4 11 0.20 5.40 -22 -4 11 22.20 4.70 -22 4 -11 12.90 3.40 22 4 11 12.20 5.40 22 0 12 52.19 7.30 -22 0 -12 48.10 5.40 22 0 12 42.00 6.80 -22 0 12 47.00 5.40 22 0 -12 49.60 5.40 22 0 12 48.70 5.30 22 -1 12 50.39 5.40 22 -1 12 51.69 7.40 22 -1 12 49.50 7.20 -22 1 12 50.29 5.60 22 1 -12 52.09 6.10 22 -1 -12 46.90 5.30 22 1 12 72.49 8.40 22 1 12 51.29 6.20 22 1 12 62.29 7.70 -22 1 -12 51.49 5.50 22 -2 12 8.50 4.40 22 -2 12 4.90 5.20 22 -2 12 8.50 4.90 22 -2 12 5.70 2.50 -22 2 12 10.80 2.90 22 2 -12 7.80 4.10 -22 2 -12 7.40 3.10 22 2 12 6.50 5.00 22 -2 -12 5.20 3.40 22 3 -12 1.50 4.50 22 -3 12 1.10 3.40 22 -3 12 2.20 4.70 22 -3 12 4.50 5.50 -22 3 12 6.10 2.30 -22 3 12 4.00 2.70 22 3 12 12.50 5.60 -22 3 -12 6.70 2.70 -22 -3 12 5.90 2.60 22 -3 -12 1.20 3.80 22 -4 12 20.90 6.90 22 -4 12 20.30 6.80 -22 4 12 18.80 4.00 22 4 -12 9.60 5.60 22 -4 -12 16.70 6.00 22 4 12 10.10 6.00 -22 4 -12 13.70 3.60 -22 -4 12 16.80 4.30 22 0 13 139.99 12.00 22 0 13 153.58 13.50 22 0 13 167.18 13.80 -22 0 -13 150.88 12.30 -22 0 13 136.49 12.10 22 -1 13 7.60 4.90 22 -1 13 9.80 2.90 -22 1 13 11.50 2.90 22 1 -13 3.60 3.30 22 -1 13 10.20 4.60 22 1 13 9.60 4.90 22 1 13 9.80 4.80 -22 1 -13 7.40 2.90 22 -1 -13 12.20 2.90 22 -1 -13 7.30 2.80 22 1 13 6.30 3.10 22 -2 13 6.10 2.70 -22 2 13 17.00 3.30 22 -2 13 11.40 4.60 22 2 -13 11.80 4.30 22 -2 13 11.30 5.10 22 -2 -13 19.20 4.10 22 -2 -13 8.50 2.80 -22 2 -13 8.00 2.90 22 2 13 13.30 5.80 22 -3 13 7.00 4.00 -22 3 13 4.50 2.30 22 3 -13 2.40 4.40 -22 3 13 7.10 3.00 22 -3 13 4.70 6.20 -22 -3 13 6.30 2.50 22 3 13 3.90 4.00 -22 3 -13 7.90 3.00 22 3 13 3.60 4.80 22 -3 -13 3.90 4.10 22 4 -13 6.30 5.60 22 -4 13 8.60 6.50 -22 4 13 5.40 3.40 22 -4 13 10.90 6.30 22 -4 -13 13.10 5.40 -22 -4 13 5.20 3.40 -22 4 -13 5.30 2.90 22 4 13 3.20 5.30 22 0 14 73.29 9.00 22 0 14 63.49 8.50 22 0 14 60.09 6.80 -22 0 14 69.89 7.00 22 1 -14 80.99 7.80 22 -1 14 55.19 8.00 22 -1 14 79.29 9.00 -22 1 14 76.49 7.00 -22 -1 14 83.09 7.90 22 -1 -14 58.49 6.30 22 1 14 71.29 8.70 22 1 14 84.49 9.60 22 -1 -14 68.69 6.90 -22 2 14 14.70 3.30 22 -2 14 10.60 4.80 22 -2 14 8.30 4.80 22 2 -14 7.20 4.10 22 -2 14 15.70 3.40 22 2 14 7.30 4.90 -22 2 -14 10.00 3.10 22 -2 -14 16.80 3.50 22 -2 -14 22.20 4.30 22 -3 14 24.50 6.80 -22 3 14 12.40 3.60 22 -3 14 15.50 4.40 22 3 -14 9.30 5.30 22 3 14 10.30 4.50 -22 3 -14 17.70 3.60 22 -3 -14 4.50 4.40 -22 -3 14 13.00 2.60 22 -4 14 16.40 3.90 -22 4 14 11.30 3.90 22 -4 14 13.50 6.90 22 4 -14 14.10 5.80 22 -4 14 14.90 7.20 22 4 14 12.10 6.30 -22 -4 14 15.00 3.90 -22 4 -14 11.20 3.70 22 -4 -14 12.00 5.40 -22 0 15 61.69 6.70 22 0 15 48.90 6.30 22 0 15 68.69 8.90 22 0 15 61.09 8.50 -22 0 -15 59.39 6.60 22 1 -15 207.58 16.60 22 -1 15 177.98 17.00 22 -1 15 223.58 17.80 22 -1 15 207.48 16.20 -22 1 15 217.38 16.30 22 1 15 200.28 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3 -6 20.80 6.50 28 -3 6 18.50 6.20 28 3 -6 20.00 5.70 28 -3 -6 14.80 5.20 28 3 6 19.60 4.50 28 3 6 2.00 5.30 28 -4 6 6.20 5.90 28 -4 6 4.70 5.80 28 4 -6 10.40 5.30 28 4 -6 8.00 5.30 -28 -4 6 -0.10 4.60 28 -4 -6 4.90 5.10 28 4 6 -1.40 5.40 28 0 7 27.20 6.50 28 0 7 36.00 6.70 28 0 -7 33.50 3.90 28 0 7 35.80 3.80 28 0 -7 27.70 6.70 28 1 -7 75.99 10.20 28 1 -7 69.79 7.70 28 -1 7 89.59 9.60 28 -1 7 93.59 10.50 28 1 7 88.79 9.60 28 1 7 74.59 7.60 28 2 -7 19.00 4.50 28 -2 7 16.00 5.70 28 2 -7 10.00 5.00 28 -2 7 18.40 5.30 28 -2 7 17.90 5.80 28 2 7 8.40 3.90 28 -2 -7 10.30 4.30 28 2 7 5.20 5.50 28 -3 7 6.90 5.80 28 -3 7 7.70 5.80 28 3 -7 7.90 5.30 28 -3 7 10.30 5.10 28 3 7 5.60 3.90 28 -3 -7 8.50 4.80 28 3 7 5.00 5.30 28 4 -7 2.90 5.30 28 4 -7 3.30 5.40 28 -4 7 13.30 6.70 28 -4 7 2.00 6.40 -28 -4 7 4.30 4.70 28 4 7 7.30 5.90 28 -4 -7 9.20 5.40 28 0 8 19.30 6.40 28 0 -8 13.60 2.90 28 0 8 19.10 2.80 28 0 8 9.80 5.00 28 0 -8 18.90 5.80 28 1 -8 54.29 8.40 28 1 -8 44.10 5.70 28 -1 8 55.19 7.90 28 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6.80 30 -2 3 10.30 5.40 30 2 3 10.20 5.60 30 2 3 11.70 4.50 30 -2 -3 22.20 5.40 30 -3 3 13.10 6.20 30 -3 3 11.00 5.80 30 3 -3 15.50 4.60 30 3 -3 18.00 6.20 30 -3 -3 9.60 5.40 30 3 3 12.80 6.00 30 -3 -3 7.70 5.50 30 4 -3 28.20 6.50 30 -4 3 25.00 8.00 30 -4 3 27.40 8.10 30 4 -3 23.50 6.90 30 -4 -3 27.40 6.90 30 4 3 29.30 7.70 30 -4 -3 29.10 7.20 30 0 4 63.59 5.40 30 0 -4 76.79 9.70 30 0 -4 68.89 5.40 30 0 4 83.09 10.10 30 0 4 60.89 5.50 30 0 -4 59.49 5.40 30 -1 4 -3.10 5.00 30 -1 4 3.60 5.00 30 1 -4 -4.10 4.60 30 -1 -4 7.30 5.30 30 1 4 7.30 5.30 30 1 4 3.90 2.40 30 -2 4 2.50 4.90 30 -2 4 9.80 5.50 30 -2 4 6.40 5.00 30 2 -4 0.20 5.30 30 2 4 3.40 3.30 30 2 4 9.70 7.70 30 -2 -4 4.60 4.20 30 -3 4 3.30 4.80 30 3 -4 12.00 4.60 30 3 -4 2.50 5.20 30 -3 4 5.50 5.10 30 -3 4 8.20 5.90 30 -3 -4 9.10 5.20 30 3 4 -1.20 5.70 30 -4 4 20.40 7.20 30 4 -4 10.90 5.70 30 -4 4 20.00 7.50 30 4 -4 10.50 6.00 30 4 4 7.20 6.10 30 -4 -4 17.50 6.10 30 -4 -4 14.00 5.80 30 0 -5 27.40 2.90 30 0 -5 27.60 6.80 30 0 5 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14.70 3.40 37 1 -6 14.30 7.30 37 1 6 12.00 3.00 37 1 6 14.70 6.60 37 1 6 12.50 3.50 37 0 -7 -4.00 5.30 37 0 7 -3.80 5.50 37 -1 7 -9.20 5.60 37 -1 7 8.10 5.90 37 1 -7 -2.90 2.50 37 1 -7 6.60 6.20 37 1 7 -1.10 3.10 37 1 7 -0.60 5.50 37 0 8 4.40 6.40 37 1 -8 7.30 5.80 37 1 -8 2.80 2.90 37 -1 8 -3.20 6.00 37 -1 8 5.30 5.40 37 1 8 -3.30 5.30 37 1 8 -4.60 2.90 37 0 9 -0.80 5.90 37 1 -9 11.20 6.60 37 -1 9 11.00 7.40 37 -1 9 8.00 6.20 37 1 -9 6.20 3.20 37 1 9 7.10 6.90 37 0 10 7.50 7.10 37 -1 10 14.40 6.80 37 -1 10 14.30 7.00 37 1 -10 0.80 3.10 37 1 10 2.40 6.10 37 0 11 1.80 2.20 37 0 11 0.50 6.50 37 0 -11 -0.70 1.80 37 0 11 -1.50 5.60 38 0 0 -3.90 5.40 38 1 0 3.40 2.40 38 -1 0 -1.10 5.50 38 1 0 4.60 5.70 38 1 0 -2.80 2.70 38 0 1 5.30 5.90 38 0 -1 6.70 6.00 38 -1 1 -5.30 5.10 38 1 -1 -0.40 2.60 38 1 -1 -2.00 5.20 38 1 -1 2.20 2.40 38 1 1 -0.10 5.20 38 -1 -1 7.90 6.10 38 1 1 -2.60 2.60 38 1 1 4.50 2.30 38 0 -2 1.50 5.50 38 0 2 14.10 6.70 38 1 -2 4.40 6.20 38 1 -2 0.30 2.10 38 -1 2 1.90 5.70 38 1 -2 -0.20 2.70 38 -1 -2 1.90 6.10 38 1 2 3.20 5.90 38 1 2 -2.40 1.90 38 1 2 0.70 2.70 38 0 3 8.50 6.60 38 0 -3 5.20 6.40 38 1 -3 8.90 3.10 38 -1 3 13.40 6.40 38 1 -3 5.50 6.70 38 1 -3 10.50 2.80 38 1 3 7.20 2.40 38 -1 -3 1.80 5.90 38 1 3 5.70 3.30 38 1 3 12.60 6.70 38 0 4 18.10 7.50 38 0 -4 29.20 8.40 38 1 -4 -6.50 6.10 38 -1 4 0.60 5.20 38 1 -4 1.30 2.10 38 1 -4 -2.40 2.50 38 -1 -4 -1.50 5.30 38 1 4 3.90 2.10 38 1 4 1.90 5.80 38 1 4 -1.20 2.70 38 0 -5 17.40 7.20 38 0 5 15.60 7.00 38 1 -5 -4.60 5.90 38 1 -5 1.10 2.60 38 -1 5 -6.40 4.80 38 1 5 0.10 2.30 38 1 5 2.10 2.90 38 1 5 -0.50 5.60 38 0 -6 2.30 5.80 38 0 6 14.20 6.60 38 1 -6 6.00 6.70 38 -1 6 6.40 5.70 38 1 -6 0.90 2.70 38 1 6 -0.70 2.90 38 1 6 4.00 5.90 38 0 7 3.80 5.90 38 0 -7 1.90 5.50 38 1 -7 -8.10 5.90 38 1 -7 -1.40 2.50 38 -1 7 10.70 6.00 38 -1 7 0.70 7.10 38 1 7 1.10 5.80 38 1 7 3.30 3.30 38 0 8 6.60 6.80 38 1 -8 -1.00 2.80 38 1 8 -3.70 2.80 38 0 9 10.90 7.40 39 0 0 5.10 6.40 39 1 0 5.30 2.20 39 -1 0 9.80 7.00 39 1 0 11.30 6.80 39 0 -1 0.90 5.90 39 0 1 0.00 6.20 39 1 -1 1.20 2.00 39 -1 1 12.60 7.20 39 1 -1 -0.50 5.80 39 1 1 -2.70 6.00 39 -1 -1 -4.80 6.10 39 1 1 3.60 2.10 39 0 -2 0.70 5.60 39 0 2 6.60 6.70 39 1 -2 4.20 6.10 39 -1 2 5.30 6.40 39 1 -2 2.60 2.20 39 1 2 -0.10 1.90 39 1 2 -1.80 5.80 39 -1 -2 6.70 6.60 39 0 3 -4.80 5.50 39 0 -3 -0.10 5.90 39 1 -3 -0.10 2.80 39 1 3 -2.10 3.00 39 0 -4 -5.40 5.30 39 0 4 6.60 6.40 39 0 5 4.40 6.00 39 0 -5 -2.30 5.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 77674 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O001 O 0.27175(10) 0.9064(8) 0.47504(14) 0.0464(9) Uani 1 1 d . . . . . O002 O 0.48738(10) 1.4942(8) 0.52040(14) 0.0465(9) Uani 1 1 d . . . . . N003 N 0.54201(13) 1.4081(8) 0.46749(16) 0.0357(9) Uani 1 1 d . . . . . N004 N 0.21423(13) 1.0186(8) 0.52155(15) 0.0359(9) Uani 1 1 d . . . . . O005 O 0.49031(14) 0.6432(9) 0.28715(14) 0.0612(11) Uani 1 1 d . . . . . O006 O 0.35944(15) 0.9440(12) 0.5100(2) 0.0828(15) Uani 1 1 d G . . . . H00A H 0.376987 0.820836 0.504192 0.124 Uiso 1 1 d G U . . . H00B H 0.373137 1.085516 0.504623 0.124 Uiso 1 1 d G U . . . O007 O 0.33128(13) -0.4157(9) 0.25109(14) 0.0574(11) Uani 1 1 d . . . . . O008 O 0.42715(13) 2.7815(8) 0.74802(14) 0.0579(11) Uani 1 1 d . . . . . O009 O 0.29628(13) -0.4412(9) 0.32760(16) 0.0646(12) Uani 1 1 d . . . . . N00A N 0.13968(12) 0.5376(9) 0.42677(17) 0.0402(10) Uani 1 1 d . . . . . N00B N 0.61571(12) 1.9671(9) 0.54754(16) 0.0405(10) Uani 1 1 d . . . . . O00C O 0.39839(17) 1.4474(12) 0.4874(2) 0.0874(16) Uani 1 1 d G . . . . H00C H 0.392387 1.581546 0.505427 0.131 Uiso 1 1 d G U . . . H00D H 0.422410 1.398536 0.497993 0.131 Uiso 1 1 d G U . . . C00D C 0.23257(14) 1.2009(9) 0.55555(17) 0.0327(10) Uani 1 1 d . . . . . C00E C 0.54260(15) 1.1751(11) 0.38868(19) 0.0392(11) Uani 1 1 d . . . . . H00E H 0.566475 1.270869 0.379867 0.047 Uiso 1 1 calc R U . . . C00F C 0.52300(13) 1.2202(9) 0.43515(17) 0.0320(10) Uani 1 1 d . . . . . O00G O 0.46507(13) 2.7983(9) 0.67321(16) 0.0644(12) Uani 1 1 d . . . . . C00H C 0.52666(15) 0.9895(10) 0.35598(19) 0.0392(11) Uani 1 1 d . . . . . H00H H 0.540141 0.961091 0.325223 0.047 Uiso 1 1 calc R U . . . C00I C 0.15961(15) 0.3659(9) 0.39475(17) 0.0337(10) Uani 1 1 d . . . . . C00J C 0.23401(14) 0.8808(10) 0.48405(17) 0.0332(10) Uani 1 1 d . . . . . C00K C 0.52355(15) 1.5389(10) 0.50701(17) 0.0355(10) Uani 1 1 d . . . . . C00L C 0.49088(14) 0.8427(10) 0.36757(17) 0.0337(10) Uani 1 1 d . . . . . C00M C 0.13488(18) 0.2022(11) 0.3631(2) 0.0501(13) Uani 1 1 d . . . . . H00M H 0.105694 0.213405 0.364493 0.060 Uiso 1 1 calc R U . . . C00N C 0.39157(15) 0.1052(9) 0.31744(18) 0.0365(11) Uani 1 1 d . . . . . O00O O 0.26232(18) 1.7737(13) 0.70474(17) 0.101(2) Uani 1 1 d . . . . . C00P C 0.42524(16) 0.2974(10) 0.31070(19) 0.0403(11) Uani 1 1 d . . . . . H00P H 0.437645 0.299254 0.278827 0.048 Uiso 1 1 calc R U . . . C00Q C 0.55432(15) 2.0726(10) 0.59878(17) 0.0356(10) Uani 1 1 d . . . . . C00R C 0.22747(15) 0.5185(10) 0.42227(18) 0.0343(10) Uani 1 1 d . . . . . H00R H 0.256703 0.512987 0.421122 0.041 Uiso 1 1 calc R U . . . C00S C 0.20772(14) 0.6950(9) 0.45373(16) 0.0295(9) Uani 1 1 d . . . . . C00T C 0.21158(15) 1.2451(11) 0.60119(18) 0.0421(12) Uani 1 1 d . . . . . H00T H 0.187152 1.151739 0.608685 0.051 Uiso 1 1 calc R U . . . C00U C 0.47477(15) 0.6488(9) 0.32937(19) 0.0377(11) Uani 1 1 d . . . . . C00V C 0.48775(15) 1.0711(9) 0.44799(18) 0.0377(10) Uani 1 1 d . . . . . H00V H 0.474597 1.096521 0.479048 0.045 Uiso 1 1 calc R U . . . C00W C 0.1534(2) 0.0286(12) 0.3308(2) 0.0532(14) Uani 1 1 d . . . . . H00W H 0.136733 -0.076440 0.309969 0.064 Uiso 1 1 calc R U . . . C00X C 0.19711(19) 0.0065(12) 0.3286(2) 0.0518(14) Uani 1 1 d . . . . . H00X H 0.209450 -0.113842 0.306470 0.062 Uiso 1 1 calc R U . . . C00Y C 0.59705(14) 2.1099(9) 0.58557(17) 0.0331(10) Uani 1 1 d . . . . . C00Z C 0.32726(15) -0.2523(11) 0.33034(19) 0.0411(11) Uani 1 1 d . . . . . C010 C 0.20384(14) 0.3461(9) 0.39174(16) 0.0330(10) Uani 1 1 d . . . . . C011 C 0.28414(15) 1.5221(10) 0.57942(18) 0.0388(11) Uani 1 1 d . . . . . H011 H 0.308467 1.615989 0.571690 0.047 Uiso 1 1 calc R U . . . C012 C 0.16324(14) 0.6949(10) 0.45414(19) 0.0376(10) Uani 1 1 d . . . . . H012 H 0.149764 0.814905 0.475311 0.045 Uiso 1 1 calc R U . . . C013 C 0.26889(16) 1.3391(10) 0.54522(19) 0.0401(11) Uani 1 1 d . . . . . H013 H 0.283225 1.309048 0.515085 0.048 Uiso 1 1 calc R U . . . C014 C 0.44048(15) 0.4674(10) 0.34303(18) 0.0378(11) Uani 1 1 d . . . . . H014 H 0.429345 0.473959 0.375548 0.045 Uiso 1 1 calc R U . . . C015 C 0.37949(16) -0.0588(10) 0.27713(19) 0.0400(11) Uani 1 1 d . . . . . H015 H 0.392987 -0.047186 0.245989 0.048 Uiso 1 1 calc R U . . . C016 C 0.26387(15) 1.5687(10) 0.62514(18) 0.0367(11) Uani 1 1 d . . . . . C017 C 0.62126(16) 2.2990(11) 0.6118(2) 0.0457(12) Uani 1 1 d . . . . . H017 H 0.649230 2.325291 0.602755 0.055 Uiso 1 1 calc R U . . . C018 C 0.54981(14) 1.7385(9) 0.53427(17) 0.0321(10) Uani 1 1 d . . . . . C019 C 0.60421(19) 2.4436(12) 0.6501(2) 0.0530(14) Uani 1 1 d . . . . . H019 H 0.620646 2.565182 0.667595 0.064 Uiso 1 1 calc R U . . . C01A C 0.37722(16) 2.4449(11) 0.71959(18) 0.0424(12) Uani 1 1 d . . . . . H01A H 0.362349 2.440077 0.749886 0.051 Uiso 1 1 calc R U . . . C01B C 0.33792(18) -0.1002(12) 0.3710(2) 0.0526(14) Uani 1 1 d . . . . . H01D H 0.324269 -0.116950 0.401936 0.063 Uiso 1 1 calc R U . . . C01C C 0.47231(15) 0.8843(9) 0.41427(18) 0.0371(11) Uani 1 1 d . . . . . H01E H 0.448887 0.784646 0.423279 0.045 Uiso 1 1 calc R U . . . C01D C 0.53164(15) 1.8817(10) 0.57166(19) 0.0382(11) Uani 1 1 d . . . . . H01G H 0.503492 1.852820 0.579522 0.046 Uiso 1 1 calc R U . . . C01E C 0.59254(15) 1.7913(10) 0.5237(2) 0.0391(11) Uani 1 1 d . . . . . H01H H 0.605259 1.694422 0.498018 0.047 Uiso 1 1 calc R U . . . C01F C 0.22174(18) 0.1607(10) 0.35861(19) 0.0441(12) Uani 1 1 d . . . . . H01F H 0.250841 0.142971 0.357172 0.053 Uiso 1 1 calc R U . . . C01G C 0.36549(16) 2.2834(10) 0.67849(18) 0.0398(11) Uani 1 1 d . . . . . C01H C 0.34772(15) -0.2351(9) 0.28437(17) 0.0368(11) Uani 1 1 d . . . . . C01I C 0.5613(2) 2.4083(12) 0.6632(2) 0.0577(15) Uani 1 1 d . . . . . H01I H 0.549602 2.507679 0.689215 0.069 Uiso 1 1 calc R U . . . C01J C 0.29824(17) -0.5465(12) 0.2779(2) 0.0483(13) Uani 1 1 d . . . . . H01J H 0.271638 -0.519043 0.260701 0.058 Uiso 1 1 calc R U . . . H01K H 0.303724 -0.735012 0.279294 0.058 Uiso 1 1 calc R U . . . C01K C 0.43295(16) 2.6172(11) 0.6691(2) 0.0454(12) Uani 1 1 d . . . . . C01L C 0.22718(16) 1.4279(12) 0.6352(2) 0.0457(13) Uani 1 1 d . . . . . H01L H 0.212888 1.457482 0.665332 0.055 Uiso 1 1 calc R U . . . C01M C 0.37007(17) 0.0802(11) 0.36376(19) 0.0466(13) Uani 1 1 d . . . . . H01M H 0.377781 0.189134 0.390550 0.056 Uiso 1 1 calc R U . . . C01N C 0.38835(17) 2.2988(13) 0.6334(2) 0.0520(14) Uani 1 1 d . . . . . H01N H 0.380387 2.193593 0.606201 0.062 Uiso 1 1 calc R U . . . C01O C 0.31599(17) 1.9283(11) 0.6522(2) 0.0445(12) Uani 1 1 d . . . . . H01O H 0.329190 1.911062 0.620921 0.053 Uiso 1 1 calc R U . . . C01P C 0.53720(18) 2.2291(12) 0.6378(2) 0.0501(13) Uani 1 1 d . . . . . H01P H 0.508985 2.209994 0.646328 0.060 Uiso 1 1 calc R U . . . C01Q C 0.41046(16) 2.6058(11) 0.71378(18) 0.0410(11) Uani 1 1 d . . . . . C01R C 0.33028(18) 2.1031(11) 0.68454(19) 0.0480(13) Uani 1 1 d . . . . . H01R H 0.316073 2.112868 0.715245 0.058 Uiso 1 1 calc R U . . . C01S C 0.42243(19) 2.4660(13) 0.6282(2) 0.0592(16) Uani 1 1 d . . . . . H01S H 0.437550 2.475283 0.598106 0.071 Uiso 1 1 calc R U . . . C01T C 0.27963(19) 1.7587(12) 0.6639(2) 0.0507(14) Uani 1 1 d . . . . . C01U C 0.46305(19) 2.8923(14) 0.7242(2) 0.0616(17) Uani 1 1 d . . . . . H01B H 0.488300 2.841400 0.742345 0.074 Uiso 1 1 calc R U . . . H01C H 0.461125 3.083750 0.724405 0.074 Uiso 1 1 calc R U . . . H003 H 0.564(2) 1.454(16) 0.454(3) 0.08(3) Uiso 1 1 d . . . . . H004 H 0.1901(18) 0.977(11) 0.527(2) 0.039(15) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0305(18) 0.056(2) 0.052(2) -0.0140(18) 0.0050(15) -0.0090(16) O002 0.0329(19) 0.059(2) 0.047(2) -0.0098(18) 0.0062(15) -0.0103(17) N003 0.029(2) 0.035(2) 0.043(2) -0.0002(18) 0.0005(18) -0.0044(17) N004 0.029(2) 0.041(2) 0.038(2) -0.0088(18) 0.0038(17) -0.0047(18) O005 0.076(3) 0.066(3) 0.041(2) -0.0085(19) 0.0101(19) -0.027(2) O006 0.063(3) 0.080(3) 0.106(4) -0.006(3) -0.006(3) 0.000(3) O007 0.059(3) 0.064(3) 0.049(2) -0.015(2) 0.0038(18) -0.021(2) O008 0.059(2) 0.065(3) 0.050(2) -0.022(2) 0.0060(18) -0.024(2) O009 0.057(2) 0.079(3) 0.058(2) -0.005(2) 0.010(2) -0.031(2) N00A 0.028(2) 0.047(2) 0.045(2) -0.006(2) -0.0008(17) -0.0051(17) N00B 0.031(2) 0.046(2) 0.045(2) 0.000(2) 0.0005(17) -0.0041(18) O00C 0.067(3) 0.087(4) 0.109(4) -0.018(3) -0.004(3) 0.004(3) C00D 0.031(2) 0.033(2) 0.034(2) -0.002(2) -0.0024(18) -0.0025(18) C00E 0.026(2) 0.051(3) 0.041(2) 0.001(2) 0.0017(19) -0.005(2) C00F 0.030(2) 0.029(2) 0.037(2) 0.0061(19) -0.0057(18) 0.0009(18) O00G 0.057(2) 0.078(3) 0.058(2) -0.019(2) 0.014(2) -0.036(2) C00H 0.032(2) 0.046(3) 0.039(3) -0.003(2) 0.000(2) -0.001(2) C00I 0.035(2) 0.031(2) 0.035(2) 0.004(2) -0.0022(18) -0.0057(19) C00J 0.030(2) 0.036(2) 0.034(2) -0.002(2) -0.0011(18) -0.0048(19) C00K 0.034(3) 0.039(3) 0.033(2) 0.005(2) -0.0001(19) -0.004(2) C00L 0.031(2) 0.035(2) 0.035(2) 0.006(2) -0.0040(19) 0.0028(19) C00M 0.047(3) 0.049(3) 0.054(3) 0.001(3) -0.007(3) -0.018(3) C00N 0.037(3) 0.033(2) 0.040(3) 0.003(2) -0.0021(19) 0.002(2) O00O 0.123(4) 0.132(5) 0.049(3) -0.038(3) 0.034(3) -0.086(4) C00P 0.043(3) 0.039(3) 0.039(3) 0.002(2) 0.004(2) 0.003(2) C00Q 0.036(3) 0.036(2) 0.035(2) 0.006(2) 0.0031(19) -0.003(2) C00R 0.030(2) 0.037(3) 0.036(2) 0.002(2) 0.0021(18) -0.0052(19) C00S 0.033(2) 0.029(2) 0.027(2) 0.0010(18) -0.0002(17) -0.0051(18) C00T 0.032(3) 0.055(3) 0.040(3) -0.010(2) 0.0045(19) -0.009(2) C00U 0.039(3) 0.035(2) 0.039(3) 0.007(2) -0.002(2) 0.000(2) C00V 0.041(3) 0.036(2) 0.036(2) 0.004(2) 0.004(2) -0.005(2) C00W 0.070(4) 0.047(3) 0.043(3) -0.007(3) -0.014(3) -0.014(3) C00X 0.071(4) 0.043(3) 0.041(3) -0.007(2) -0.002(3) -0.003(3) C00Y 0.034(2) 0.030(2) 0.036(2) 0.006(2) -0.0021(18) -0.0002(19) C00Z 0.032(3) 0.050(3) 0.041(3) 0.003(2) 0.001(2) -0.003(2) C010 0.040(3) 0.028(2) 0.031(2) 0.0039(19) 0.0023(19) -0.0009(19) C011 0.038(3) 0.038(3) 0.041(3) 0.003(2) 0.001(2) -0.014(2) C012 0.034(3) 0.038(2) 0.040(2) -0.005(2) 0.002(2) -0.004(2) C013 0.045(3) 0.038(3) 0.037(3) -0.002(2) 0.009(2) -0.008(2) C014 0.039(3) 0.038(3) 0.037(2) 0.003(2) -0.003(2) 0.000(2) C015 0.039(3) 0.041(3) 0.040(3) 0.000(2) 0.002(2) 0.002(2) C016 0.039(3) 0.033(2) 0.038(2) 0.000(2) -0.005(2) -0.007(2) C017 0.040(3) 0.044(3) 0.053(3) 0.002(3) -0.010(2) -0.006(2) C018 0.029(2) 0.036(2) 0.031(2) 0.0080(19) -0.0003(17) -0.0026(19) C019 0.062(4) 0.050(3) 0.047(3) -0.008(3) -0.013(3) -0.009(3) C01A 0.047(3) 0.048(3) 0.032(2) -0.005(2) 0.003(2) -0.010(2) C01B 0.051(3) 0.066(4) 0.040(3) -0.001(3) 0.008(2) -0.013(3) C01C 0.036(3) 0.033(2) 0.042(3) 0.008(2) -0.002(2) -0.004(2) C01D 0.032(2) 0.044(3) 0.039(2) 0.000(2) 0.007(2) -0.005(2) C01E 0.033(3) 0.040(3) 0.044(3) -0.002(2) 0.003(2) 0.001(2) C01F 0.053(3) 0.037(3) 0.042(3) 0.000(2) 0.004(2) -0.003(2) C01G 0.042(3) 0.042(3) 0.035(2) -0.002(2) -0.004(2) -0.008(2) C01H 0.036(3) 0.036(3) 0.039(3) 0.003(2) -0.0014(19) 0.000(2) C01I 0.073(4) 0.053(4) 0.047(3) -0.013(3) 0.006(3) 0.001(3) C01J 0.040(3) 0.049(3) 0.055(3) 0.000(3) 0.001(2) -0.008(2) C01K 0.038(3) 0.052(3) 0.047(3) -0.008(3) 0.002(2) -0.013(2) C01L 0.042(3) 0.057(3) 0.039(3) -0.011(2) 0.005(2) -0.009(2) C01M 0.047(3) 0.055(3) 0.038(3) -0.011(2) -0.001(2) -0.007(2) C01N 0.054(3) 0.063(4) 0.039(3) -0.012(3) 0.003(2) -0.019(3) C01O 0.047(3) 0.045(3) 0.042(3) -0.001(2) -0.003(2) -0.017(2) C01P 0.050(3) 0.051(3) 0.049(3) -0.004(3) 0.016(3) -0.008(3) C01Q 0.045(3) 0.045(3) 0.033(2) -0.007(2) -0.001(2) -0.004(2) C01R 0.058(3) 0.050(3) 0.036(3) 0.001(2) -0.001(2) -0.020(3) C01S 0.059(4) 0.076(4) 0.042(3) -0.017(3) 0.013(3) -0.025(3) C01T 0.058(3) 0.054(3) 0.040(3) -0.004(2) -0.002(2) -0.019(3) C01U 0.053(4) 0.068(4) 0.064(4) -0.014(3) 0.000(3) -0.023(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C00F N003 H003 107(6) . . ? C00K N003 C00F 127.1(4) . . ? C00K N003 H003 124(6) . . ? C00D N004 H004 117(4) . . ? C00J N004 C00D 127.2(4) . . ? C00J N004 H004 115(4) . . ? H00A O006 H00B 104.5 . . ? C01H O007 C01J 105.7(4) . . ? C01Q O008 C01U 105.9(4) . . ? C00Z O009 C01J 106.2(4) . . ? C012 N00A C00I 117.5(4) . . ? C01E N00B C00Y 117.7(4) . . ? H00C O00C H00D 104.5 . . ? C00T C00D N004 117.2(4) . . ? C013 C00D N004 123.4(4) . . ? C013 C00D C00T 119.4(4) . . ? C00F C00E H00E 120.0 . . ? C00H C00E H00E 120.0 . . ? C00H C00E C00F 120.1(4) . . ? C00E C00F N003 116.8(4) . . ? C00V C00F N003 124.1(4) . . ? C00V C00F C00E 119.0(4) . . ? C01K O00G C01U 105.2(4) . . ? C00E C00H H00H 119.1 . . ? C00E C00H C00L 121.8(5) . . ? C00L C00H H00H 119.1 . . ? N00A C00I C00M 118.7(4) . . ? N00A C00I C010 122.7(4) . . ? C010 C00I C00M 118.6(5) . . ? O001 C00J N004 122.4(4) . . ? O001 C00J C00S 120.6(4) . . ? N004 C00J C00S 117.0(4) . . ? O002 C00K N003 122.3(4) . . ? O002 C00K C018 120.7(4) . . ? N003 C00K C018 117.1(4) . . ? C00H C00L C00U 118.7(4) . . ? C01C C00L C00H 117.6(4) . . ? C01C C00L C00U 123.7(4) . . ? C00I C00M H00M 119.7 . . ? C00W C00M C00I 120.6(5) . . ? C00W C00M H00M 119.7 . . ? C015 C00N C00P 120.2(5) . . ? C015 C00N C01M 118.3(5) . . ? C01M C00N C00P 121.5(4) . . ? C00N C00P H00P 115.4 . . ? C014 C00P C00N 129.2(5) . . ? C014 C00P H00P 115.4 . . ? C01D C00Q C00Y 117.3(4) . . ? C01D C00Q C01P 124.2(4) . . ? C01P C00Q C00Y 118.5(5) . . ? C00S C00R H00R 119.8 . . ? C00S C00R C010 120.5(4) . . ? C010 C00R H00R 119.8 . . ? C00R C00S C00J 118.6(4) . . ? C00R C00S C012 117.5(4) . . ? C012 C00S C00J 123.8(4) . . ? C00D C00T H00T 120.1 . . ? C01L C00T C00D 119.8(5) . . ? C01L C00T H00T 120.1 . . ? O005 C00U C00L 119.5(4) . . ? O005 C00U C014 120.7(5) . . ? C014 C00U C00L 119.8(4) . . ? C00F C00V H00V 120.1 . . ? C01C C00V C00F 119.8(4) . . ? C01C C00V H00V 120.1 . . ? C00M C00W H00W 119.7 . . ? C00M C00W C00X 120.6(5) . . ? C00X C00W H00W 119.7 . . ? C00W C00X H00X 119.9 . . ? C01F C00X C00W 120.1(5) . . ? C01F C00X H00X 119.9 . . ? N00B C00Y C00Q 121.7(4) . . ? N00B C00Y C017 118.7(4) . . ? C017 C00Y C00Q 119.6(4) . . ? O009 C00Z C01H 109.6(5) . . ? C01B C00Z O009 127.7(5) . . ? C01B C00Z C01H 122.7(5) . . ? C00R C010 C00I 117.1(4) . . ? C01F C010 C00I 119.1(4) . . ? C01F C010 C00R 123.8(4) . . ? C013 C011 H011 119.3 . . ? C013 C011 C016 121.3(4) . . ? C016 C011 H011 119.3 . . ? N00A C012 C00S 124.6(4) . . ? N00A C012 H012 117.7 . . ? C00S C012 H012 117.7 . . ? C00D C013 C011 120.3(4) . . ? C00D C013 H013 119.8 . . ? C011 C013 H013 119.8 . . ? C00P C014 C00U 121.7(5) . . ? C00P C014 H014 119.2 . . ? C00U C014 H014 119.2 . . ? C00N C015 H015 120.5 . . ? C01H C015 C00N 118.9(5) . . ? C01H C015 H015 120.5 . . ? C011 C016 C01L 117.8(4) . . ? C011 C016 C01T 123.4(4) . . ? C01L C016 C01T 118.7(4) . . ? C00Y C017 H017 119.6 . . ? C019 C017 C00Y 120.8(5) . . ? C019 C017 H017 119.6 . . ? C01D C018 C00K 118.3(4) . . ? C01D C018 C01E 116.9(4) . . ? C01E C018 C00K 124.7(4) . . ? C017 C019 H019 120.1 . . ? C017 C019 C01I 119.8(5) . . ? C01I C019 H019 120.1 . . ? C01G C01A H01A 120.9 . . ? C01Q C01A H01A 120.9 . . ? C01Q C01A C01G 118.1(5) . . ? C00Z C01B H01D 121.7 . . ? C00Z C01B C01M 116.6(5) . . ? C01M C01B H01D 121.7 . . ? C00L C01C C00V 121.7(4) . . ? C00L C01C H01E 119.2 . . ? C00V C01C H01E 119.2 . . ? C00Q C01D H01G 119.3 . . ? C018 C01D C00Q 121.5(4) . . ? C018 C01D H01G 119.3 . . ? N00B C01E C018 124.9(5) . . ? N00B C01E H01H 117.6 . . ? C018 C01E H01H 117.6 . . ? C00X C01F C010 120.9(5) . . ? C00X C01F H01F 119.5 . . ? C010 C01F H01F 119.5 . . ? C01A C01G C01R 118.9(5) . . ? C01N C01G C01A 119.2(5) . . ? C01N C01G C01R 122.0(5) . . ? O007 C01H C00Z 110.1(4) . . ? C015 C01H O007 129.0(4) . . ? C015 C01H C00Z 121.0(5) . . ? C019 C01I H01I 119.9 . . ? C01P C01I C019 120.3(5) . . ? C01P C01I H01I 119.9 . . ? O007 C01J H01J 110.0 . . ? O007 C01J H01K 110.0 . . ? O009 C01J O007 108.5(4) . . ? O009 C01J H01J 110.0 . . ? O009 C01J H01K 110.0 . . ? H01J C01J H01K 108.4 . . ? O00G C01K C01Q 110.2(4) . . ? C01S C01K O00G 128.0(5) . . ? C01S C01K C01Q 121.8(5) . . ? C00T C01L C016 121.3(5) . . ? C00T C01L H01L 119.3 . . ? C016 C01L H01L 119.3 . . ? C00N C01M H01M 118.7 . . ? C01B C01M C00N 122.5(5) . . ? C01B C01M H01M 118.7 . . ? C01G C01N H01N 119.1 . . ? C01S C01N C01G 121.8(5) . . ? C01S C01N H01N 119.1 . . ? C01R C01O H01O 119.1 . . ? C01R C01O C01T 121.8(5) . . ? C01T C01O H01O 119.1 . . ? C00Q C01P H01P 119.5 . . ? C01I C01P C00Q 121.1(5) . . ? C01I C01P H01P 119.5 . . ? O008 C01Q C01K 109.6(4) . . ? C01A C01Q O008 128.3(5) . . ? C01A C01Q C01K 122.0(5) . . ? C01G C01R H01R 115.9 . . ? C01O C01R C01G 128.2(5) . . ? C01O C01R H01R 115.9 . . ? C01K C01S C01N 117.1(5) . . ? C01K C01S H01S 121.5 . . ? C01N C01S H01S 121.5 . . ? O00O C01T C016 119.9(5) . . ? O00O C01T C01O 120.4(5) . . ? C01O C01T C016 119.6(5) . . ? O008 C01U O00G 108.8(4) . . ? O008 C01U H01B 109.9 . . ? O008 C01U H01C 109.9 . . ? O00G C01U H01B 109.9 . . ? O00G C01U H01C 109.9 . . ? H01B C01U H01C 108.3 . . ? 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 O001 C00J 1.230(5) . ? O002 C00K 1.224(6) . ? N003 C00F 1.413(6) . ? N003 C00K 1.369(6) . ? N003 H003 0.83(8) . ? N004 C00D 1.413(6) . ? N004 C00J 1.365(6) . ? N004 H004 0.81(6) . ? O005 C00U 1.220(6) . ? O006 H00A 0.8504 . ? O006 H00B 0.8499 . ? O007 C01H 1.372(6) . ? O007 C01J 1.429(7) . ? O008 C01Q 1.375(6) . ? O008 C01U 1.419(7) . ? O009 C00Z 1.374(6) . ? O009 C01J 1.419(7) . ? N00A C00I 1.368(6) . ? N00A C012 1.310(6) . ? N00B C00Y 1.372(6) . ? N00B C01E 1.315(6) . ? O00C H00C 0.8500 . ? O00C H00D 0.8496 . ? C00D C00T 1.397(7) . ? C00D C013 1.377(6) . ? C00E H00E 0.9300 . ? C00E C00F 1.396(7) . ? C00E C00H 1.373(7) . ? C00F C00V 1.393(7) . ? O00G C01K 1.376(6) . ? O00G C01U 1.430(7) . ? C00H H00H 0.9300 . ? C00H C00L 1.392(7) . ? C00I C00M 1.415(7) . ? C00I C010 1.412(7) . ? C00J C00S 1.491(6) . ? C00K C018 1.495(7) . ? C00L C00U 1.498(7) . ? C00L C01C 1.384(7) . ? C00M H00M 0.9300 . ? C00M C00W 1.359(8) . ? C00N C00P 1.457(7) . ? C00N C015 1.404(7) . ? C00N C01M 1.408(7) . ? O00O C01T 1.214(7) . ? C00P H00P 0.9300 . ? C00P C014 1.305(7) . ? C00Q C00Y 1.415(7) . ? C00Q C01D 1.402(7) . ? C00Q C01P 1.409(7) . ? C00R H00R 0.9300 . ? C00R C00S 1.372(7) . ? C00R C010 1.406(7) . ? C00S C012 1.414(6) . ? C00T H00T 0.9300 . ? C00T C01L 1.381(7) . ? C00U C014 1.470(7) . ? C00V H00V 0.9300 . ? C00V C01C 1.388(7) . ? C00W H00W 0.9300 . ? C00W C00X 1.396(8) . ? C00X H00X 0.9300 . ? C00X C01F 1.361(8) . ? C00Y C017 1.409(7) . ? C00Z C01B 1.364(8) . ? C00Z C01H 1.381(7) . ? C010 C01F 1.404(7) . ? C011 H011 0.9300 . ? C011 C013 1.382(7) . ? C011 C016 1.389(7) . ? C012 H012 0.9300 . ? C013 H013 0.9300 . ? C014 H014 0.9300 . ? C015 H015 0.9300 . ? C015 C01H 1.361(7) . ? C016 C01L 1.392(7) . ? C016 C01T 1.491(7) . ? C017 H017 0.9300 . ? C017 C019 1.362(8) . ? C018 C01D 1.355(7) . ? C018 C01E 1.412(6) . ? C019 H019 0.9300 . ? C019 C01I 1.418(9) . ? C01A H01A 0.9300 . ? C01A C01G 1.409(7) . ? C01A C01Q 1.343(7) . ? C01B H01D 0.9300 . ? C01B C01M 1.383(8) . ? C01C H01E 0.9300 . ? C01D H01G 0.9300 . ? C01E H01H 0.9300 . ? C01F H01F 0.9300 . ? C01G C01N 1.397(7) . ? C01G C01R 1.452(7) . ? C01I H01I 0.9300 . ? C01I C01P 1.364(8) . ? C01J H01J 0.9700 . ? C01J H01K 0.9700 . ? C01K C01Q 1.381(7) . ? C01K C01S 1.367(8) . ? C01L H01L 0.9300 . ? C01M H01M 0.9300 . ? C01N H01N 0.9300 . ? C01N C01S 1.381(8) . ? C01O H01O 0.9300 . ? C01O C01R 1.312(7) . ? C01O C01T 1.473(7) . ? C01P H01P 0.9300 . ? C01R H01R 0.9300 . ? C01S H01S 0.9300 . ? C01U H01B 0.9700 . ? C01U H01C 0.9700 . ? 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 O001 C00J C00S C00R 11.9(7) . . . . ? O001 C00J C00S C012 -165.9(5) . . . . ? O002 C00K C018 C01D -4.7(7) . . . . ? O002 C00K C018 C01E 175.7(5) . . . . ? N003 C00F C00V C01C -177.6(4) . . . . ? N003 C00K C018 C01D 176.3(4) . . . . ? N003 C00K C018 C01E -3.3(7) . . . . ? N004 C00D C00T C01L -177.7(5) . . . . ? N004 C00D C013 C011 177.4(5) . . . . ? N004 C00J C00S C00R -168.2(4) . . . . ? N004 C00J C00S C012 14.0(7) . . . . ? O005 C00U C014 C00P -0.7(8) . . . . ? O009 C00Z C01B C01M -179.0(6) . . . . ? O009 C00Z C01H O007 -1.4(6) . . . . ? O009 C00Z C01H C015 179.1(5) . . . . ? N00A C00I C00M C00W -179.9(5) . . . . ? N00A C00I C010 C00R -2.0(7) . . . . ? N00A C00I C010 C01F 178.7(5) . . . . ? N00B C00Y C017 C019 -179.4(5) . . . . ? C00D N004 C00J O001 -1.4(8) . . . . ? C00D N004 C00J C00S 178.8(4) . . . . ? C00D C00T C01L C016 -0.6(9) . . . . ? C00E C00F C00V C01C -1.1(7) . . . . ? C00E C00H C00L C00U 178.5(4) . . . . ? C00E C00H C00L C01C -1.9(7) . . . . ? C00F N003 C00K O002 3.8(8) . . . . ? C00F N003 C00K C018 -177.3(4) . . . . ? C00F C00E C00H C00L 0.3(8) . . . . ? C00F C00V C01C C00L -0.5(7) . . . . ? O00G C01K C01Q O008 0.6(7) . . . . ? O00G C01K C01Q C01A 179.6(5) . . . . ? O00G C01K C01S C01N -179.5(6) . . . . ? C00H C00E C00F N003 178.0(4) . . . . ? C00H C00E C00F C00V 1.2(7) . . . . ? C00H C00L C00U O005 -7.8(7) . . . . ? C00H C00L C00U C014 172.2(5) . . . . ? C00H C00L C01C C00V 2.0(7) . . . . ? C00I N00A C012 C00S -1.6(8) . . . . ? C00I C00M C00W C00X 0.7(9) . . . . ? C00I C010 C01F C00X 1.9(7) . . . . ? C00J N004 C00D C00T -157.1(5) . . . . ? C00J N004 C00D C013 24.6(7) . . . . ? C00J C00S C012 N00A 178.2(5) . . . . ? C00K N003 C00F C00E 160.2(4) . . . . ? C00K N003 C00F C00V -23.2(7) . . . . ? C00K C018 C01D C00Q -179.9(4) . . . . ? C00K C018 C01E N00B 179.8(5) . . . . ? C00L C00U C014 C00P 179.3(4) . . . . ? C00M C00I C010 C00R 177.7(5) . . . . ? C00M C00I C010 C01F -1.6(7) . . . . ? C00M C00W C00X C01F -0.5(9) . . . . ? C00N C00P C014 C00U -179.8(5) . . . . ? C00N C015 C01H O007 -178.9(5) . . . . ? C00N C015 C01H C00Z 0.5(7) . . . . ? C00P C00N C015 C01H -179.5(4) . . . . ? C00P C00N C01M C01B 179.8(5) . . . . ? C00Q C00Y C017 C019 0.9(7) . . . . ? C00R C00S C012 N00A 0.3(7) . . . . ? C00R C010 C01F C00X -177.3(5) . . . . ? C00S C00R C010 C00I 0.7(7) . . . . ? C00S C00R C010 C01F 179.9(4) . . . . ? C00T C00D C013 C011 -0.8(7) . . . . ? C00U C00L C01C C00V -178.4(4) . . . . ? C00W C00X C01F C010 -0.8(8) . . . . ? C00Y N00B C01E C018 0.1(7) . . . . ? C00Y C00Q C01D C018 0.0(7) . . . . ? C00Y C00Q C01P C01I -1.6(8) . . . . ? C00Y C017 C019 C01I -1.4(8) . . . . ? C00Z O009 C01J O007 0.1(6) . . . . ? C00Z C01B C01M C00N -1.1(9) . . . . ? C010 C00I C00M C00W 0.4(8) . . . . ? C010 C00R C00S C00J -177.8(4) . . . . ? C010 C00R C00S C012 0.2(7) . . . . ? C011 C016 C01L C00T 0.8(8) . . . . ? C011 C016 C01T O00O -173.9(6) . . . . ? C011 C016 C01T C01O 6.5(8) . . . . ? C012 N00A C00I C00M -177.2(5) . . . . ? C012 N00A C00I C010 2.5(7) . . . . ? C013 C00D C00T C01L 0.6(8) . . . . ? C013 C011 C016 C01L -1.0(7) . . . . ? C013 C011 C016 C01T 178.3(5) . . . . ? C015 C00N C00P C014 179.2(5) . . . . ? C015 C00N C01M C01B 0.4(8) . . . . ? C016 C011 C013 C00D 1.0(8) . . . . ? C017 C019 C01I C01P 0.4(9) . . . . ? C019 C01I C01P C00Q 1.1(9) . . . . ? C01A C01G C01N C01S 0.7(9) . . . . ? C01A C01G C01R C01O -176.1(6) . . . . ? C01B C00Z C01H O007 178.2(5) . . . . ? C01B C00Z C01H C015 -1.3(8) . . . . ? C01C C00L C00U O005 172.5(5) . . . . ? C01C C00L C00U C014 -7.5(7) . . . . ? C01D C00Q C00Y N00B 0.5(7) . . . . ? C01D C00Q C00Y C017 -179.9(4) . . . . ? C01D C00Q C01P C01I 178.9(5) . . . . ? C01D C018 C01E N00B 0.3(7) . . . . ? C01E N00B C00Y C00Q -0.5(7) . . . . ? C01E N00B C00Y C017 179.8(4) . . . . ? C01E C018 C01D C00Q -0.3(7) . . . . ? C01G C01A C01Q O008 179.1(5) . . . . ? C01G C01A C01Q C01K 0.2(9) . . . . ? C01G C01N C01S C01K -0.1(10) . . . . ? C01H O007 C01J O009 -0.9(6) . . . . ? C01H C00Z C01B C01M 1.5(9) . . . . ? C01J O007 C01H C00Z 1.4(6) . . . . ? C01J O007 C01H C015 -179.1(5) . . . . ? C01J O009 C00Z C01B -178.8(6) . . . . ? C01J O009 C00Z C01H 0.7(6) . . . . ? C01K O00G C01U O008 -5.2(7) . . . . ? C01L C016 C01T O00O 5.5(9) . . . . ? C01L C016 C01T C01O -174.1(5) . . . . ? C01M C00N C00P C014 -0.2(8) . . . . ? C01M C00N C015 C01H -0.1(7) . . . . ? C01N C01G C01R C01O 3.1(10) . . . . ? C01P C00Q C00Y N00B -179.1(5) . . . . ? C01P C00Q C00Y C017 0.5(7) . . . . ? C01P C00Q C01D C018 179.5(5) . . . . ? C01Q O008 C01U O00G 5.6(7) . . . . ? C01Q C01A C01G C01N -0.8(8) . . . . ? C01Q C01A C01G C01R 178.4(5) . . . . ? C01Q C01K C01S C01N -0.5(10) . . . . ? C01R C01G C01N C01S -178.5(6) . . . . ? C01R C01O C01T O00O -1.4(10) . . . . ? C01R C01O C01T C016 178.2(5) . . . . ? C01S C01K C01Q O008 -178.6(6) . . . . ? C01S C01K C01Q C01A 0.4(10) . . . . ? C01T C016 C01L C00T -178.6(5) . . . . ? C01T C01O C01R C01G -179.9(6) . . . . ? C01U O008 C01Q C01A 177.2(6) . . . . ? C01U O008 C01Q C01K -3.8(6) . . . . ? C01U O00G C01K C01Q 2.9(7) . . . . ? C01U O00G C01K C01S -178.0(7) . . . . ?