#------------------------------------------------------------------------------ #$Date: 2021-12-07 05:54:57 +0200 (Tue, 07 Dec 2021) $ #$Revision: 271226 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158391.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_7158391 loop_ _publ_author_name 'Goryaeva, Marina V.' 'Kushch, Svetlana O.' 'Burgart, Yanina V.' 'Ezhikova, Marina A.' 'Kodess, Mikhail I.' 'Slepukhin, Pavel A.' 'Triandafilova, Galina A.' 'Krasnykh, Olga P.' 'Yakovleva, Ekaterina I.' 'Zarubaev, Vladimir V.' 'Sinegubova, Ekaterina O.' 'Esaulkova, Iana L.' 'Shtro, Anna A.' 'Galochkina, Anastasia V.' 'Nikolaeva, Yulia V.' 'Saloutin, Victor I.' _publ_section_title ; New heteroanalogs of tricyclic ascidian alkaloids: synthesis and biological activity. ; _journal_issue 45 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 9925 _journal_page_last 9935 _journal_paper_doi 10.1039/d1ob01843d _journal_volume 19 _journal_year 2021 _chemical_formula_moiety 'C17 H19 F3 N2 O2' _chemical_formula_sum 'C17 H19 F3 N2 O2' _chemical_formula_weight 340.34 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2020-06-19 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2021-09-04 deposited with the CCDC. 2021-10-28 downloaded from the CCDC. ; _cell_angle_alpha 70.519(9) _cell_angle_beta 89.748(7) _cell_angle_gamma 79.574(8) _cell_formula_units_Z 4 _cell_length_a 11.7168(10) _cell_length_b 11.9298(13) _cell_length_c 12.1371(12) _cell_measurement_reflns_used 1523 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 25.3070 _cell_measurement_theta_min 3.7500 _cell_volume 1570.1(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 295(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.5253 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -2.00 24.00 1.00 60.00 -- 22.21 69.00 -42.00 26 2 \w 19.00 47.00 1.00 60.00 -- 22.21 -69.00-175.00 28 3 \w -46.00 45.00 1.00 60.00 -- -23.92 69.00 -42.00 91 4 \w -90.00 0.00 1.00 60.00 -- -23.92 -69.00-175.00 90 5 \w -25.00 64.00 1.00 60.00 -- 22.21 -99.00 60.00 89 6 \w -48.00 23.00 1.00 60.00 -- 22.21 -77.00 90.00 71 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0154011000 _diffrn_orient_matrix_UB_12 -0.0469028000 _diffrn_orient_matrix_UB_13 -0.0240776000 _diffrn_orient_matrix_UB_21 0.0454931000 _diffrn_orient_matrix_UB_22 0.0280249000 _diffrn_orient_matrix_UB_23 -0.0288192000 _diffrn_orient_matrix_UB_31 0.0386764000 _diffrn_orient_matrix_UB_32 -0.0337894000 _diffrn_orient_matrix_UB_33 0.0494616000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0657 _diffrn_reflns_av_unetI/netI 0.1339 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12701 _diffrn_reflns_point_group_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 3.543 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.69472 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.440 _exptl_crystal_description plate _exptl_crystal_F_000 712 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.327 _refine_diff_density_min -0.264 _refine_diff_density_rms 0.065 _refine_ls_extinction_coef 0.0031(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 454 _refine_ls_number_reflns 7528 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.984 _refine_ls_R_factor_all 0.1978 _refine_ls_R_factor_gt 0.0742 _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^)+(0.0740P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1604 _refine_ls_wR_factor_ref 0.2399 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2835 _reflns_number_total 7528 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ob01843d2.cif _cod_data_source_block exp_792 _cod_depositor_comments 'Adding full bibliography for 7158386--7158394.cif.' _cod_database_code 7158391 _shelx_shelxl_version_number 2018/3 _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 0.992 _shelx_estimated_absorpt_t_min 0.949 _reflns_odcompleteness_completeness 96.84 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 28.22 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups 2.a Riding coordinates: N1(H1A) 2.b Secondary CH2 refined with riding coordinates: C17(H17A,H17B), C2A(H2AA,H2AB), C17A(H17C,H17D), C8(H8A,H8B), C2(H2A,H2B), C5A(H5AA,H5AB), C8A(H8AA,H8AB), C5(H5A,H5B), C7A(H7AA,H7AB), C7(H7A,H7B), C6A(H6AA,H6AB), C6(H6A,H6B) 2.c Aromatic/amide H refined with riding coordinates: C12A(H12A), C12(H12), C15(H15), C13A(H13A), C15A(H15A), C13(H13), C14(H14), C14A(H14A) ; _shelx_res_file ; TITL exp_792 in P-1 #2 exp_792.res created by SHELXL-2018/3 at 12:05:44 on 19-Jun-2020 REM reset to P-1 #2 CELL 0.71073 11.716765 11.929825 12.137117 70.5189 89.7479 79.5741 ZERR 4 0.000975 0.001287 0.001211 0.0094 0.0074 0.008 LATT 1 SFAC C H F N O UNIT 68 76 12 8 8 L.S. 10 PLAN 5 SIZE 0.45 0.23 0.07 TEMP 22(2) CONF fmap 2 53 MORE -1 ACTA 52 BOND $H HTAB OMIT 7 3 13 OMIT 0 3 2 OMIT -1 -2 1 OMIT 8 3 12 OMIT -10 -5 9 OMIT 5 3 5 OMIT 2 -1 3 OMIT 0 -8 2 OMIT -2 -1 1 OMIT -3 -9 3 OMIT 1 3 1 OMIT 0 3 1 REM REM REM WGHT 0.074000 EXTI 0.003091 FVAR 4.94052 O1 5 1.640765 0.152203 0.352118 11.00000 0.05981 0.05597 = 0.03569 -0.00868 0.01059 -0.00202 O3 5 1.138629 -0.085460 0.449982 11.00000 0.04613 0.09043 = 0.04514 -0.04146 0.00854 -0.00763 N1A 4 1.348291 -0.017565 0.157177 11.00000 0.05522 0.04556 = 0.02675 -0.01272 0.00272 -0.00523 O4 5 1.196168 -0.157282 0.152361 11.00000 0.06208 0.05526 = 0.03885 -0.01249 -0.01139 -0.00487 F1 3 1.506055 0.357245 0.304831 11.00000 0.06561 0.07189 = 0.07593 -0.03095 0.01933 0.00224 F2A 3 1.136880 -0.364208 0.199873 11.00000 0.07313 0.07498 = 0.08737 -0.03686 -0.01236 -0.02114 F2 3 1.599358 0.455189 0.166486 11.00000 0.08516 0.05291 = 0.06916 -0.01037 0.01202 0.00266 N2 4 1.782934 0.073256 0.144822 11.00000 0.04539 0.05387 = 0.03731 -0.02391 -0.00309 -0.00201 N1 4 1.844408 0.008133 0.343682 11.00000 0.05748 0.05199 = 0.03046 -0.01258 -0.00234 -0.00302 AFIX 3 H1A 2 1.885349 0.017213 0.397642 11.00000 -1.20000 AFIX 0 O2 5 1.612253 0.078381 0.054574 11.00000 0.05139 0.09138 = 0.05027 -0.04170 0.00498 -0.01881 N2A 4 1.306219 -0.077750 0.355750 11.00000 0.04716 0.04907 = 0.03289 -0.01764 0.00469 -0.00905 F3A 3 1.267850 -0.462774 0.335288 11.00000 0.09596 0.04736 = 0.06863 -0.01072 -0.00375 -0.01580 F3 3 1.674920 0.385918 0.341867 11.00000 0.09111 0.08270 = 0.08883 -0.06004 -0.00838 -0.00245 C9 1 1.851486 0.103269 0.228465 11.00000 0.04589 0.04424 = 0.02966 -0.01288 0.00056 -0.00476 F1A 3 1.315670 -0.389398 0.158657 11.00000 0.09832 0.07729 = 0.07657 -0.05493 0.02775 -0.02245 C16A 1 1.304200 0.137180 0.249728 11.00000 0.04733 0.04610 = 0.05546 -0.02499 0.00406 -0.01005 C9A 1 1.387548 -0.109585 0.272760 11.00000 0.04549 0.04209 = 0.03037 -0.00824 0.00233 -0.00371 C4A 1 1.382216 -0.235689 0.268112 11.00000 0.04390 0.04338 = 0.03767 -0.01322 0.00393 -0.00246 C3A 1 1.255290 -0.247432 0.255382 11.00000 0.04722 0.03843 = 0.03530 -0.01260 0.00233 -0.00475 C1A 1 1.209980 -0.125716 0.391244 11.00000 0.03996 0.05706 = 0.03205 -0.01794 -0.00229 -0.00365 C3 1 1.667994 0.240323 0.249143 11.00000 0.04863 0.04359 = 0.03381 -0.01248 0.00326 -0.00865 C1 1 1.668083 0.120231 0.112217 11.00000 0.04246 0.06272 = 0.03283 -0.02415 0.00288 -0.01346 C12A 1 1.324984 0.195270 0.041956 11.00000 0.05673 0.04761 = 0.04211 -0.01136 -0.00246 -0.00730 AFIX 43 H12A 2 1.342901 0.173943 -0.024011 11.00000 -1.20000 AFIX 0 C4 1 1.799762 0.227912 0.235183 11.00000 0.04800 0.04752 = 0.03602 -0.01633 -0.00554 -0.00815 C11 1 1.866416 -0.113130 0.348174 11.00000 0.03648 0.04193 = 0.05496 -0.01613 0.00094 0.00057 C16 1 1.856247 -0.141637 0.246491 11.00000 0.04612 0.04912 = 0.06461 -0.02689 0.00524 0.00023 C10A 1 1.243817 -0.365505 0.238177 11.00000 0.05998 0.05506 = 0.04967 -0.02065 0.00163 -0.01057 C10 1 1.612292 0.359076 0.264609 11.00000 0.05717 0.05204 = 0.05432 -0.02311 0.00412 -0.00870 C11A 1 1.327412 0.105056 0.150177 11.00000 0.04191 0.04112 = 0.04710 -0.01505 0.00000 -0.00565 C17 1 1.831976 -0.042423 0.129610 11.00000 0.05868 0.06401 = 0.04654 -0.03275 -0.00391 -0.00234 AFIX 23 H17A 2 1.903496 -0.035683 0.089450 11.00000 -1.20000 H17B 2 1.777673 -0.061939 0.081914 11.00000 -1.20000 AFIX 0 C2A 1 1.192906 -0.234648 0.362162 11.00000 0.03997 0.06194 = 0.04120 -0.02150 0.00559 -0.01180 AFIX 23 H2AA 2 1.110379 -0.229762 0.348378 11.00000 -1.20000 H2AB 2 1.220592 -0.306778 0.429112 11.00000 -1.20000 AFIX 0 C17A 1 1.310505 0.039835 0.367714 11.00000 0.06914 0.06168 = 0.04788 -0.03503 0.01104 -0.01485 AFIX 23 H17C 2 1.382140 0.033890 0.410827 11.00000 -1.20000 H17D 2 1.246034 0.061365 0.411808 11.00000 -1.20000 AFIX 0 C8 1 1.978786 0.096842 0.197902 11.00000 0.04395 0.06090 = 0.05135 -0.01932 -0.00704 -0.00428 AFIX 23 H8A 2 2.023823 0.101896 0.262369 11.00000 -1.20000 H8B 2 2.007856 0.018842 0.189467 11.00000 -1.20000 AFIX 0 C2 1 1.610335 0.227589 0.143080 11.00000 0.04367 0.05540 = 0.03823 -0.01481 -0.00093 -0.00626 AFIX 23 H2A 2 1.529964 0.221294 0.158178 11.00000 -1.20000 H2B 2 1.610381 0.300380 0.076366 11.00000 -1.20000 AFIX 0 C5A 1 1.450199 -0.339114 0.373811 11.00000 0.05036 0.04950 = 0.05417 -0.01057 -0.00398 -0.00264 AFIX 23 H5AA 2 1.406718 -0.344792 0.443040 11.00000 -1.20000 H5AB 2 1.455829 -0.415103 0.359390 11.00000 -1.20000 AFIX 0 C12 1 1.892183 -0.205727 0.456368 11.00000 0.04798 0.05459 = 0.05743 -0.00626 0.00437 0.00510 AFIX 43 H12 2 1.901096 -0.187193 0.524052 11.00000 -1.20000 AFIX 0 C15 1 1.870311 -0.261873 0.255549 11.00000 0.05766 0.05872 = 0.08411 -0.03265 -0.00678 0.00376 AFIX 43 H15 2 1.864324 -0.281386 0.188003 11.00000 -1.20000 AFIX 0 C8A 1 1.512266 -0.103310 0.304097 11.00000 0.05103 0.05212 = 0.05375 -0.01518 0.00189 -0.01075 AFIX 23 H8AA 2 1.559752 -0.107133 0.239307 11.00000 -1.20000 H8AB 2 1.512121 -0.025706 0.313583 11.00000 -1.20000 AFIX 0 C5 1 1.829776 0.331714 0.130183 11.00000 0.05866 0.05269 = 0.05721 -0.01339 0.00218 -0.01063 AFIX 23 H5A 2 1.783494 0.338265 0.061468 11.00000 -1.20000 H5B 2 1.807559 0.407069 0.145845 11.00000 -1.20000 AFIX 0 C7A 1 1.567279 -0.202465 0.413848 11.00000 0.04718 0.07488 = 0.05836 -0.01133 -0.00708 -0.01334 AFIX 23 H7AA 2 1.645305 -0.192357 0.429107 11.00000 -1.20000 H7AB 2 1.522109 -0.198753 0.480136 11.00000 -1.20000 AFIX 0 C13A 1 1.296328 0.316209 0.030969 11.00000 0.06663 0.05340 = 0.07197 -0.01280 -0.00599 -0.01186 AFIX 43 H13A 2 1.293653 0.376051 -0.041967 11.00000 -1.20000 AFIX 0 C15A 1 1.277000 0.258039 0.237852 11.00000 0.06649 0.05739 = 0.07183 -0.03633 0.00782 -0.01623 AFIX 43 H15A 2 1.261875 0.280301 0.303744 11.00000 -1.20000 AFIX 0 C7 1 1.997677 0.195178 0.087452 11.00000 0.04731 0.08486 = 0.05603 -0.01814 0.00716 -0.01430 AFIX 23 H7A 2 1.954339 0.190570 0.021688 11.00000 -1.20000 H7B 2 2.079495 0.185176 0.071900 11.00000 -1.20000 AFIX 0 C13 1 1.904412 -0.325547 0.462302 11.00000 0.05221 0.05635 = 0.08710 0.00404 0.01009 0.00415 AFIX 43 H13 2 1.920430 -0.387250 0.534418 11.00000 -1.20000 AFIX 0 C14 1 1.893030 -0.353769 0.362373 11.00000 0.06251 0.05854 = 0.11261 -0.02751 0.00085 -0.00282 AFIX 43 H14 2 1.900588 -0.434133 0.366791 11.00000 -1.20000 AFIX 0 C14A 1 1.271921 0.346830 0.128820 11.00000 0.07887 0.04566 = 0.09710 -0.02725 0.00129 -0.01212 AFIX 43 H14A 2 1.251735 0.428017 0.122040 11.00000 -1.20000 AFIX 0 C6A 1 1.571519 -0.321966 0.397797 11.00000 0.04727 0.06436 = 0.07749 -0.00482 -0.00327 0.00115 AFIX 23 H6AA 2 1.607264 -0.386553 0.467816 11.00000 -1.20000 H6AB 2 1.618688 -0.326048 0.332866 11.00000 -1.20000 AFIX 0 C6 1 1.956873 0.317020 0.102587 11.00000 0.05485 0.07961 = 0.07700 -0.01397 0.00649 -0.01990 AFIX 23 H6A 2 2.003288 0.322908 0.165703 11.00000 -1.20000 H6B 2 1.967014 0.381355 0.031305 11.00000 -1.20000 AFIX 0 H4 2 1.835462 0.224010 0.311042 11.00000 0.04505 H1AA 2 1.390911 -0.033130 0.103980 11.00000 0.06980 H1 2 1.691323 0.100984 0.368590 11.00000 0.06933 H4AA 2 1.424386 -0.238003 0.197955 11.00000 0.05795 H4A 2 1.222693 -0.080803 0.126356 11.00000 0.11075 HKLF 4 REM exp_792 in P-1 #2 REM wR2 = 0.2399, GooF = S = 0.984, Restrained GooF = 0.984 for all data REM R1 = 0.0742 for 2835 Fo > 4sig(Fo) and 0.1978 for all 7528 data REM 454 parameters refined using 0 restraints END WGHT 0.0739 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+3, -y, -z+1 HTAB N1 O3_$1 EQIV $2 -x+3, -y, -z HTAB N1A O2_$2 HTAB O1 N1 HTAB O4 N1A REM Highest difference peak 0.327, deepest hole -0.264, 1-sigma level 0.065 Q1 1 2.0047 0.1569 0.3524 11.00000 0.05 0.33 Q2 1 1.9627 0.4566 0.1712 11.00000 0.05 0.32 Q3 1 1.9070 -0.4588 0.3388 11.00000 0.05 0.31 Q4 1 1.8564 0.3644 0.2877 11.00000 0.05 0.29 Q5 1 1.4359 0.0581 0.1602 11.00000 0.05 0.26 ; _shelx_res_checksum 21894 _shelx_hkl_file ; 0 0 3-408.239 237.508 3 0 0 4 127561. 3573.54 3 0 0 5-394.611 356.781 2 0 0 6 8467.92 1172.24 2 0 0 7 290.064 225.697 2 0 0 -7 333.003 383.183 4 0 0 8 19994.1 2095.48 2 0 0 -8 22782.5 2218.03 4 0 0 9-38.7834 261.838 2 0 0 -9 464.852 400.685 4 0 0 -10 48931.0 3692.42 4 0 0 10 39352.1 3315.95 2 0 0 11-27.4046 293.985 2 0 0 -11 53.0092 141.053 4 0 0 12 290.637 213.729 2 0 0 -12 154.337 148.433 4 0 0 13-231.628 406.405 2 0 0 -13 40.5179 342.158 4 0 0 14 0.23510 296.394 2 0 0 -14-44.1457 378.146 4 0 0 -15 0.28224 517.854 4 0 0 15-991.224 663.647 2 0 1 -14 412.494 439.375 4 0 -1 14 514.867 546.980 2 0 -1 13 114.815 157.555 2 0 1 -13-767.927 633.686 4 0 -1 12 761.225 260.474 2 0 1 -12 826.338 421.637 4 0 -1 11-104.611 351.688 2 0 1 -11-486.756 623.597 4 0 -1 10 302.357 431.047 2 0 1 -10 204.598 325.140 4 0 -1 9 366.038 381.813 2 0 -1 8 1150.45 500.720 2 0 -1 7 167.386 316.632 2 0 -1 7-286.169 271.965 3 0 -1 6 2826.92 741.934 2 0 -1 6 3372.31 814.422 3 0 -1 5-44.7047 166.635 2 0 -1 5-178.908 220.142 3 0 -1 4 28022.5 1804.58 2 0 -1 4 30250.6 1860.00 3 0 -1 3 624.164 306.071 2 0 1 -3 191.023 109.924 5 0 -1 3 570.563 223.841 3 0 -1 2 329969. 4387.67 2 0 1 -2 327762. 3715.65 5 0 1 -2 336497. 4256.51 2 0 -1 2 335558. 4435.75 3 0 1 -2 335961. 4312.74 3 0 -1 -3 615.001 353.163 4 0 1 3 302.530 193.853 4 0 -1 -4 182046. 4239.18 4 0 -1 -5-84.1108 277.959 4 0 -1 -6 4585.83 814.540 4 0 -1 -7-386.673 372.119 4 0 -1 -8 10633.0 1501.20 4 0 -1 -9 185.077 415.363 4 0 1 9 777.064 483.684 2 0 -1 -10 29699.5 2874.17 4 0 1 10 24986.5 2591.12 2 0 -1 -11-252.019 349.123 4 0 1 11-252.726 279.842 2 0 1 12-188.205 341.652 2 0 -1 -12-537.501 563.002 4 0 -1 -13 186.935 360.717 4 0 1 13-142.910 118.476 2 0 1 14 780.600 563.139 2 0 -1 -14 2130.83 997.407 4 0 1 15-0.24534 332.028 2 0 -1 -15-922.303 652.062 4 0 2 -14 995.860 1005.05 4 0 -2 13-261.534 335.138 2 0 2 -13-446.790 633.602 4 0 -2 12 1403.99 717.675 2 0 2 -12 567.440 331.913 4 0 -2 11 603.198 439.092 2 0 -2 10 978.565 550.268 2 0 -2 9 183.303 263.693 3 0 -2 9 202.509 147.676 2 0 -2 8 23129.4 2277.52 2 0 -2 8 20744.9 2283.08 3 0 -2 7 1228.79 555.696 3 0 -2 7 960.330 265.288 2 0 -2 6 193212. 5874.76 2 0 -2 6 187265. 5712.89 3 0 -2 5-52.9791 180.785 3 0 -2 5-11.0040 147.808 2 0 -2 4 157023. 4349.87 3 0 -2 4 159494. 4516.94 2 0 -2 3 179.053 228.170 3 0 2 -3-137.343 89.0214 5 0 -2 3-37.6334 81.3498 5 0 -2 2 38178.4 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172.318 5 14 -1 -1 534.359 417.890 6 14 -1 -1 0.19559 129.070 5 14 -1 0 0.19115 76.8577 6 14 -1 0 603.326 631.823 5 14 -1 1 0.19372 179.184 6 14 -1 1 109.613 211.426 5 14 -1 2-83.2876 177.852 6 14 -1 2 258.939 315.427 5 14 -1 3-192.138 261.866 6 14 -1 3 81.8691 193.900 5 14 -1 4-461.154 404.351 6 14 -1 4-117.568 234.225 5 14 0 -7 1040.81 628.586 6 14 0 -6-298.572 343.303 6 14 0 -6-0.18902 371.056 5 14 0 -5 309.688 343.796 6 14 0 -5 0.18679 124.925 5 14 0 -4 434.142 422.770 6 14 0 -4-210.361 264.568 5 14 0 -3 492.063 413.644 6 14 0 -3-883.871 525.794 5 14 0 -2 0.19690 202.393 6 14 0 -2 363.230 460.283 5 14 0 -1 13.8746 353.690 6 14 0 -1 288.043 310.363 5 14 0 0 195.989 462.338 6 14 0 0 552.092 431.751 5 14 0 1 351.945 323.285 6 14 0 1 0.19969 125.398 5 14 0 2 0.20278 289.502 6 14 0 2 323.631 344.613 5 14 0 3 610.519 457.646 6 14 0 3 710.120 505.744 5 14 0 4 1345.27 683.828 6 14 0 4-375.333 391.552 5 14 0 5 0.24283 110.580 5 14 1 -6 0.22479 281.166 6 14 1 -5 575.440 462.503 6 14 1 -5 0.71296 329.001 5 14 1 -4-376.182 372.133 6 14 1 -4-315.432 311.515 5 14 1 -3-295.530 329.596 6 14 1 -3-780.407 480.648 5 14 1 -2 960.896 622.029 6 14 1 -2 919.872 608.587 5 14 1 -1 442.303 385.823 6 14 1 -1-459.100 381.499 5 14 1 0 689.473 475.472 6 14 1 0-174.121 246.441 5 14 1 1 20.0765 116.770 6 14 1 1-309.131 323.756 5 14 1 2 325.034 339.476 6 14 1 2 515.827 418.599 5 14 1 3 701.007 636.873 6 14 1 3 1176.34 784.190 5 14 1 4 380.543 371.819 6 14 1 4 774.752 728.327 5 14 1 5 371.142 681.842 5 14 1 6 1140.11 692.126 5 14 2 -6 0.22803 195.906 6 14 2 -5 1713.58 795.097 6 14 2 -4 435.890 401.164 6 14 2 -3-833.905 541.999 6 14 2 -3 393.130 388.646 5 14 2 -2 71.1015 385.993 6 14 2 -2 796.179 481.251 5 14 2 -1 357.519 535.210 6 14 2 -1 0.17902 77.1563 5 14 2 0 2.71335 289.854 6 14 2 0-0.18066 180.250 5 14 2 1 23.9680 357.974 6 14 2 1 358.674 341.246 5 14 2 2 0.81019 260.693 6 14 2 2 877.522 535.445 5 14 2 3 0.20478 294.495 6 14 2 3 320.498 345.766 5 14 2 4 0.21027 287.684 6 14 2 4 0.22024 221.015 5 14 2 5 0.21668 277.359 6 14 2 5 408.753 623.432 5 14 2 6 0.24275 265.093 5 14 3 -6 0.23170 360.907 6 14 3 -5-667.162 506.127 6 14 3 -4 424.894 400.481 6 14 3 -3 1.25989 473.012 6 14 3 -2 47.6531 153.083 6 14 3 -2 184.573 331.540 5 14 3 -1-178.870 259.315 6 14 3 -1 204.031 247.825 5 14 3 0-207.039 274.580 6 14 3 0-0.17433 133.868 5 14 3 1 514.178 463.503 6 14 3 1 494.533 388.936 5 14 3 2 0.80973 142.861 6 14 3 2 521.167 414.853 5 14 3 3-257.508 309.075 6 14 3 3 0.20394 156.135 5 14 3 4 948.613 582.552 6 14 3 4 448.465 413.221 5 14 3 5-117.909 226.269 6 14 3 5-630.480 494.506 5 14 3 6-564.675 479.694 5 14 4 -6 0.23736 418.782 6 14 4 -5 0.22707 413.837 6 14 4 -4 0.65963 378.061 6 14 4 -3 932.757 580.403 6 14 4 -2-743.274 512.259 6 14 4 -1 920.872 561.085 6 14 4 0 14.7168 325.437 6 14 4 0-97.6940 178.776 5 14 4 1 104.702 266.840 6 14 4 1 247.778 454.286 5 14 4 2 833.558 584.511 6 14 4 2 720.175 667.662 5 14 4 3 1569.22 741.628 6 14 4 3 756.533 512.378 5 14 4 4 1157.04 644.248 6 14 4 4 0.21054 427.042 5 14 4 5 915.681 582.327 6 14 4 5 0.22041 374.980 5 14 4 6 284.854 345.900 5 14 4 7 0.24622 343.306 5 14 5 -5 651.296 505.608 6 14 5 -4 1000.60 617.952 6 14 5 -3 671.255 498.758 6 14 5 -2 1357.37 693.052 6 14 5 -1 1032.80 598.896 6 14 5 0 815.885 528.987 6 14 5 1 2.22863 248.112 6 14 5 2-294.456 330.889 6 14 5 2-0.18679 220.702 5 14 5 3 258.294 314.164 6 14 5 3 248.576 455.950 5 14 5 4 544.776 449.713 6 14 5 4 12.6639 108.423 5 14 5 5 569.160 465.169 6 14 5 5 1067.79 825.733 5 14 5 6 309.466 641.519 5 14 6 -4 678.386 514.006 6 14 6 -3 0.22033 215.759 6 14 6 -2 0.21334 150.895 6 14 6 -1 914.872 568.915 6 14 6 0-0.20643 258.352 6 14 6 1 0.41182 444.369 6 14 6 2-0.21337 93.6322 6 14 6 3 0.21452 297.191 6 14 6 3 1102.83 589.825 5 14 6 4 0.21898 393.110 6 14 6 4-910.705 554.688 5 14 6 5 0.22428 289.147 6 14 6 5 99.5466 204.201 5 14 7 -3 977.681 608.281 6 14 7 -2 0.21614 219.617 6 14 7 -1 0.21234 279.713 6 14 7 0-0.21114 187.885 6 14 7 1 0.21101 341.985 6 14 7 2 0.21758 360.801 6 14 7 3 0.21851 440.068 6 14 7 4-431.073 409.521 6 14 7 5 0.22786 180.948 6 14 8 -2 0.22261 339.251 6 14 8 -1-383.980 379.835 6 14 8 0 1107.46 633.710 6 14 8 1-0.21702 155.765 6 14 8 2 879.612 576.961 6 14 8 3 0.22251 113.075 6 14 8 4 817.885 560.957 6 14 8 5 0.23208 384.577 6 14 9 0 472.700 420.012 6 14 9 1 0.22407 204.731 6 14 9 2 1105.12 647.562 6 14 9 3 0.22712 360.331 6 14 9 4 0.23151 335.504 6 15 -1 -3 44.3076 149.563 6 15 -1 -3-330.710 345.857 5 15 -1 -2 0.21459 203.977 6 15 -1 -2-0.21191 224.276 5 15 -1 -1 203.910 543.943 6 15 -1 -1-284.954 331.726 5 15 -1 0 594.450 460.562 6 15 -1 0-84.3422 197.431 5 15 0 -4-0.22941 446.197 6 15 0 -4-296.859 323.054 5 15 0 -3-283.561 332.384 6 15 0 -3 0.20142 261.778 5 15 0 -2 0.21607 526.051 6 15 0 -2 518.083 426.803 5 15 0 -1-0.21233 334.867 6 15 0 -1 621.197 747.031 5 15 0 0 0.21220 192.189 6 15 0 0 1020.38 607.696 5 15 0 1 980.585 766.747 6 15 0 1 604.201 674.638 5 15 0 2 650.760 631.570 6 15 0 2 453.169 726.914 5 15 1 -4 650.140 505.903 6 15 1 -4-652.724 460.770 5 15 1 -3-1062.08 633.777 6 15 1 -3 0.19526 449.261 5 15 1 -2 0.21623 300.178 6 15 1 -2 603.555 452.924 5 15 1 -1-501.551 429.653 6 15 1 -1 16.6079 101.789 5 15 1 0-1096.69 628.193 6 15 1 0 709.605 499.373 5 15 1 1 848.333 784.783 6 15 1 1-655.389 488.834 5 15 1 2 0.22283 95.9827 6 15 1 2 0.21873 224.425 5 15 1 3 575.582 691.970 6 15 1 3 625.183 763.824 5 15 2 -4 0.23556 213.565 6 15 2 -3-295.553 343.465 6 15 2 -2 1314.52 802.017 6 15 2 -2 906.763 546.161 5 15 2 -1-644.233 488.139 6 15 2 -1 0.19606 201.133 5 15 2 0 967.587 592.707 6 15 2 0 175.197 467.580 5 15 2 1 0.21631 388.308 6 15 2 1-989.865 582.583 5 15 2 2 344.587 551.314 6 15 2 2 283.819 589.957 5 15 2 3 773.187 742.037 6 15 2 3 1063.58 642.668 5 15 3 -3 0.23006 210.929 6 15 3 -2 0.22146 436.073 6 15 3 -1-0.22015 368.663 6 15 3 -1 0.18853 230.942 5 15 3 0 801.602 544.337 6 15 3 0 321.167 326.370 5 15 3 1 0.21842 183.020 6 15 3 1 530.004 427.172 5 15 3 2 576.103 636.630 6 15 3 2 529.609 690.583 5 15 3 3 931.371 597.028 6 15 3 3 161.189 383.973 5 15 3 4 0.23219 203.716 6 15 3 4 650.392 513.816 5 15 4 -3-75.9708 195.621 6 15 4 -2 0.22488 376.453 6 15 4 -1 1041.56 625.693 6 15 4 0-737.213 526.806 6 15 4 1-1464.56 736.729 6 15 4 1 0.20092 186.774 5 15 4 2 1153.31 879.706 6 15 4 2 777.776 529.357 5 15 4 3 0.22972 280.845 6 15 4 3 453.299 416.157 5 15 4 4 474.716 666.049 6 15 4 4 643.519 790.573 5 15 5 -2-0.23062 166.762 6 15 5 -1 1049.18 782.925 6 15 5 0 0.22433 275.006 6 15 5 1 1075.80 638.065 6 15 5 2 0.23159 114.636 6 15 5 3 272.152 334.589 6 15 5 3 380.865 375.236 5 15 5 4-270.487 338.613 6 15 5 4 840.198 564.627 5 15 6 -1 1711.30 809.912 6 15 6 0 926.091 598.628 6 15 6 1 0.22836 390.697 6 15 6 2 442.654 427.001 6 15 6 3 0.23558 395.181 6 15 7 1 723.702 535.947 6 15 7 2 0.23985 197.943 6 0 0 0 0.00 0.00 0 TITL exp_792 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 11.716765 11.929825 12.137117 70.5189 89.7479 79.5741 ZERR 7.00 0.000975 0.001287 0.001211 0.0094 0.0074 0.0080 LATT 1 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END ; _shelx_hkl_checksum 82097 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.372 _oxdiff_exptl_absorpt_empirical_full_min 0.826 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 1.6408(3) 0.1522(3) 0.3521(3) 0.0535(8) Uani 1 1 d . . . . . O3 O 1.1386(2) -0.0855(3) 0.4500(3) 0.0566(8) Uani 1 1 d . . . . . N1A N 1.3483(3) -0.0176(3) 0.1572(3) 0.0430(8) Uani 1 1 d . . . . . O4 O 1.1962(2) -0.1573(3) 0.1524(3) 0.0537(8) Uani 1 1 d . . . . . F1 F 1.5061(2) 0.3572(2) 0.3048(3) 0.0717(8) Uani 1 1 d . . . . . F2A F 1.1369(2) -0.3642(2) 0.1999(3) 0.0751(9) Uani 1 1 d . . . . . F2 F 1.5994(2) 0.4552(2) 0.1665(3) 0.0738(9) Uani 1 1 d . . . . . N2 N 1.7829(2) 0.0733(3) 0.1448(3) 0.0443(8) Uani 1 1 d . . . . . N1 N 1.8444(3) 0.0081(3) 0.3437(3) 0.0480(9) Uani 1 1 d . . . . . H1A H 1.885349 0.017213 0.397642 0.058 Uiso 1 1 d R U . . . O2 O 1.6123(2) 0.0784(3) 0.0546(3) 0.0591(8) Uani 1 1 d . . . . . N2A N 1.3062(2) -0.0778(3) 0.3557(3) 0.0421(8) Uani 1 1 d . . . . . F3A F 1.2679(2) -0.4628(2) 0.3353(3) 0.0726(8) Uani 1 1 d . . . . . F3 F 1.6749(2) 0.3859(2) 0.3419(3) 0.0815(9) Uani 1 1 d . . . . . C9 C 1.8515(3) 0.1033(3) 0.2285(3) 0.0403(9) Uani 1 1 d . . . . . F1A F 1.3157(2) -0.3894(2) 0.1587(3) 0.0760(8) Uani 1 1 d . . . . . C16A C 1.3042(3) 0.1372(4) 0.2497(4) 0.0475(10) Uani 1 1 d . . . . . C9A C 1.3875(3) -0.1096(3) 0.2728(3) 0.0410(9) Uani 1 1 d . . . . . C4A C 1.3822(3) -0.2357(3) 0.2681(4) 0.0426(10) Uani 1 1 d . . . . . C3A C 1.2553(3) -0.2474(3) 0.2554(4) 0.0407(9) Uani 1 1 d . . . . . C1A C 1.2100(3) -0.1257(4) 0.3912(4) 0.0430(10) Uani 1 1 d . . . . . C3 C 1.6680(3) 0.2403(3) 0.2491(4) 0.0422(9) Uani 1 1 d . . . . . C1 C 1.6681(3) 0.1202(4) 0.1122(4) 0.0435(10) Uani 1 1 d . . . . . C12A C 1.3250(3) 0.1953(4) 0.0420(4) 0.0501(11) Uani 1 1 d . . . . . H12A H 1.342901 0.173943 -0.024011 0.060 Uiso 1 1 calc R U . . . C4 C 1.7998(3) 0.2279(3) 0.2352(4) 0.0434(10) Uani 1 1 d . . . . . C11 C 1.8664(3) -0.1131(3) 0.3482(4) 0.0456(10) Uani 1 1 d . . . . . C16 C 1.8562(3) -0.1416(4) 0.2465(4) 0.0526(11) Uani 1 1 d . . . . . C10A C 1.2438(4) -0.3655(4) 0.2382(4) 0.0542(11) Uani 1 1 d . . . . . C10 C 1.6123(3) 0.3591(4) 0.2646(4) 0.0534(11) Uani 1 1 d . . . . . C11A C 1.3274(3) 0.1051(3) 0.1502(4) 0.0436(10) Uani 1 1 d . . . . . C17 C 1.8320(3) -0.0424(4) 0.1296(4) 0.0540(11) Uani 1 1 d . . . . . H17A H 1.903496 -0.035683 0.089450 0.065 Uiso 1 1 calc R U . . . H17B H 1.777673 -0.061939 0.081914 0.065 Uiso 1 1 calc R U . . . C2A C 1.1929(3) -0.2346(4) 0.3622(4) 0.0464(10) Uani 1 1 d . . . . . H2AA H 1.110379 -0.229762 0.348378 0.056 Uiso 1 1 calc R U . . . H2AB H 1.220592 -0.306778 0.429112 0.056 Uiso 1 1 calc R U . . . C17A C 1.3105(4) 0.0398(4) 0.3677(4) 0.0551(11) Uani 1 1 d . . . . . H17C H 1.382140 0.033890 0.410827 0.066 Uiso 1 1 calc R U . . . H17D H 1.246034 0.061365 0.411808 0.066 Uiso 1 1 calc R U . . . C8 C 1.9788(3) 0.0968(4) 0.1979(4) 0.0527(11) Uani 1 1 d . . . . . H8A H 2.023823 0.101896 0.262369 0.063 Uiso 1 1 calc R U . . . H8B H 2.007856 0.018842 0.189467 0.063 Uiso 1 1 calc R U . . . C2 C 1.6103(3) 0.2276(4) 0.1431(4) 0.0464(10) Uani 1 1 d . . . . . H2A H 1.529964 0.221294 0.158178 0.056 Uiso 1 1 calc R U . . . H2B H 1.610381 0.300380 0.076366 0.056 Uiso 1 1 calc R U . . . C5A C 1.4502(3) -0.3391(4) 0.3738(4) 0.0540(12) Uani 1 1 d . . . . . H5AA H 1.406718 -0.344792 0.443040 0.065 Uiso 1 1 calc R U . . . H5AB H 1.455829 -0.415103 0.359390 0.065 Uiso 1 1 calc R U . . . C12 C 1.8922(3) -0.2057(4) 0.4564(4) 0.0586(13) Uani 1 1 d . . . . . H12 H 1.901096 -0.187193 0.524052 0.070 Uiso 1 1 calc R U . . . C15 C 1.8703(3) -0.2619(4) 0.2555(5) 0.0666(14) Uani 1 1 d . . . . . H15 H 1.864324 -0.281386 0.188003 0.080 Uiso 1 1 calc R U . . . C8A C 1.5123(3) -0.1033(4) 0.3041(4) 0.0529(12) Uani 1 1 d . . . . . H8AA H 1.559752 -0.107133 0.239307 0.063 Uiso 1 1 calc R U . . . H8AB H 1.512121 -0.025706 0.313583 0.063 Uiso 1 1 calc R U . . . C5 C 1.8298(3) 0.3317(4) 0.1302(4) 0.0575(12) Uani 1 1 d . . . . . H5A H 1.783494 0.338265 0.061468 0.069 Uiso 1 1 calc R U . . . H5B H 1.807559 0.407069 0.145845 0.069 Uiso 1 1 calc R U . . . C7A C 1.5673(3) -0.2025(4) 0.4138(4) 0.0627(14) Uani 1 1 d . . . . . H7AA H 1.645305 -0.192357 0.429107 0.075 Uiso 1 1 calc R U . . . H7AB H 1.522109 -0.198753 0.480136 0.075 Uiso 1 1 calc R U . . . C13A C 1.2963(4) 0.3162(4) 0.0310(5) 0.0661(14) Uani 1 1 d . . . . . H13A H 1.293653 0.376051 -0.041967 0.079 Uiso 1 1 calc R U . . . C15A C 1.2770(3) 0.2580(4) 0.2379(5) 0.0610(13) Uani 1 1 d . . . . . H15A H 1.261875 0.280301 0.303744 0.073 Uiso 1 1 calc R U . . . C7 C 1.9977(3) 0.1952(4) 0.0875(4) 0.0640(14) Uani 1 1 d . . . . . H7A H 1.954339 0.190570 0.021688 0.077 Uiso 1 1 calc R U . . . H7B H 2.079495 0.185176 0.071900 0.077 Uiso 1 1 calc R U . . . C13 C 1.9044(4) -0.3255(4) 0.4623(6) 0.0744(18) Uani 1 1 d . . . . . H13 H 1.920430 -0.387250 0.534418 0.089 Uiso 1 1 calc R U . . . C14 C 1.8930(4) -0.3538(5) 0.3624(7) 0.0794(18) Uani 1 1 d . . . . . H14 H 1.900588 -0.434133 0.366791 0.095 Uiso 1 1 calc R U . . . C14A C 1.2719(4) 0.3468(4) 0.1288(6) 0.0730(16) Uani 1 1 d . . . . . H14A H 1.251735 0.428017 0.122040 0.088 Uiso 1 1 calc R U . . . C6A C 1.5715(3) -0.3220(4) 0.3978(5) 0.0695(16) Uani 1 1 d . . . . . H6AA H 1.607264 -0.386553 0.467816 0.083 Uiso 1 1 calc R U . . . H6AB H 1.618688 -0.326048 0.332866 0.083 Uiso 1 1 calc R U . . . C6 C 1.9569(3) 0.3170(4) 0.1026(5) 0.0728(16) Uani 1 1 d . . . . . H6A H 2.003288 0.322908 0.165703 0.087 Uiso 1 1 calc R U . . . H6B H 1.967014 0.381355 0.031305 0.087 Uiso 1 1 calc R U . . . H4 H 1.835(3) 0.224(3) 0.311(4) 0.045(11) Uiso 1 1 d . . . . . H1AA H 1.391(3) -0.033(4) 0.104(4) 0.070(15) Uiso 1 1 d . . . . . H1 H 1.691(4) 0.101(4) 0.369(4) 0.069(17) Uiso 1 1 d . . . . . H4AA H 1.424(3) -0.238(3) 0.198(4) 0.058(12) Uiso 1 1 d . . . . . H4A H 1.223(4) -0.081(5) 0.126(5) 0.11(2) 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 O1 0.0598(18) 0.0560(19) 0.0357(18) -0.0087(15) 0.0106(14) -0.0020(15) O3 0.0461(15) 0.090(2) 0.0451(19) -0.0415(17) 0.0085(13) -0.0076(13) N1A 0.0552(19) 0.046(2) 0.0268(19) -0.0127(16) 0.0027(15) -0.0052(14) O4 0.0621(17) 0.0553(19) 0.0389(18) -0.0125(15) -0.0114(13) -0.0049(14) F1 0.0656(15) 0.0719(17) 0.076(2) -0.0310(16) 0.0193(13) 0.0022(11) F2A 0.0731(17) 0.0750(18) 0.087(2) -0.0369(17) -0.0124(15) -0.0211(13) F2 0.0852(17) 0.0529(15) 0.069(2) -0.0104(15) 0.0120(14) 0.0027(12) N2 0.0454(17) 0.054(2) 0.037(2) -0.0239(17) -0.0031(14) -0.0020(14) N1 0.0575(19) 0.052(2) 0.0305(19) -0.0126(17) -0.0023(14) -0.0030(14) O2 0.0514(16) 0.091(2) 0.050(2) -0.0417(18) 0.0050(13) -0.0188(14) N2A 0.0472(17) 0.0491(19) 0.0329(19) -0.0176(16) 0.0047(14) -0.0091(13) F3A 0.0960(18) 0.0474(15) 0.069(2) -0.0107(15) -0.0037(15) -0.0158(12) F3 0.0911(19) 0.0827(19) 0.089(2) -0.0600(18) -0.0084(16) -0.0025(14) C9 0.046(2) 0.044(2) 0.030(2) -0.0129(18) 0.0006(16) -0.0048(15) F1A 0.0983(19) 0.0773(18) 0.077(2) -0.0549(17) 0.0277(16) -0.0225(14) C16A 0.047(2) 0.046(2) 0.055(3) -0.025(2) 0.0041(19) -0.0100(16) C9A 0.045(2) 0.042(2) 0.030(2) -0.0082(18) 0.0023(16) -0.0037(15) C4A 0.044(2) 0.043(2) 0.038(2) -0.0132(19) 0.0039(17) -0.0025(15) C3A 0.047(2) 0.038(2) 0.035(2) -0.0126(18) 0.0023(17) -0.0048(15) C1A 0.040(2) 0.057(2) 0.032(2) -0.018(2) -0.0023(16) -0.0036(16) C3 0.049(2) 0.044(2) 0.034(2) -0.0125(19) 0.0033(17) -0.0087(16) C1 0.042(2) 0.063(3) 0.033(2) -0.024(2) 0.0029(17) -0.0135(17) C12A 0.057(2) 0.048(2) 0.042(3) -0.011(2) -0.0025(19) -0.0073(17) C4 0.048(2) 0.048(2) 0.036(2) -0.016(2) -0.0055(18) -0.0081(16) C11 0.0365(19) 0.042(2) 0.055(3) -0.016(2) 0.0009(17) 0.0006(15) C16 0.046(2) 0.049(3) 0.065(3) -0.027(2) 0.005(2) 0.0002(17) C10A 0.060(3) 0.055(3) 0.050(3) -0.021(2) 0.002(2) -0.0106(19) C10 0.057(3) 0.052(3) 0.054(3) -0.023(2) 0.004(2) -0.0087(19) C11A 0.042(2) 0.041(2) 0.047(3) -0.015(2) 0.0000(17) -0.0057(15) C17 0.059(2) 0.064(3) 0.047(3) -0.033(2) -0.004(2) -0.0023(19) C2A 0.0400(19) 0.062(3) 0.041(3) -0.021(2) 0.0056(17) -0.0118(17) C17A 0.069(3) 0.062(3) 0.048(3) -0.035(2) 0.011(2) -0.015(2) C8 0.044(2) 0.061(3) 0.051(3) -0.019(2) -0.0070(19) -0.0043(17) C2 0.044(2) 0.055(2) 0.038(2) -0.015(2) -0.0009(17) -0.0063(16) C5A 0.050(2) 0.049(2) 0.054(3) -0.011(2) -0.0040(19) -0.0026(17) C12 0.048(2) 0.055(3) 0.057(3) -0.006(2) 0.004(2) 0.0051(18) C15 0.058(3) 0.059(3) 0.084(4) -0.033(3) -0.007(2) 0.004(2) C8A 0.051(2) 0.052(2) 0.054(3) -0.015(2) 0.002(2) -0.0108(18) C5 0.059(3) 0.053(3) 0.057(3) -0.013(2) 0.002(2) -0.0106(18) C7A 0.047(2) 0.075(3) 0.058(3) -0.011(3) -0.007(2) -0.013(2) C13A 0.067(3) 0.053(3) 0.072(4) -0.013(3) -0.006(3) -0.012(2) C15A 0.066(3) 0.057(3) 0.072(4) -0.036(3) 0.008(2) -0.016(2) C7 0.047(2) 0.085(3) 0.056(3) -0.018(3) 0.007(2) -0.014(2) C13 0.052(3) 0.056(3) 0.087(5) 0.004(3) 0.010(3) 0.004(2) C14 0.063(3) 0.059(3) 0.113(6) -0.028(4) 0.001(3) -0.003(2) C14A 0.079(3) 0.046(3) 0.097(5) -0.027(3) 0.001(3) -0.012(2) C6A 0.047(2) 0.064(3) 0.077(4) -0.005(3) -0.003(2) 0.001(2) C6 0.055(3) 0.080(3) 0.077(4) -0.014(3) 0.006(2) -0.020(2) 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' F F 0.0171 0.0103 '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 C3 O1 H1 107(4) . . ? C9A N1A H1AA 110(3) . . ? C11A N1A C9A 117.2(4) . . ? C11A N1A H1AA 115(3) . . ? C3A O4 H4A 116(3) . . ? C1 N2 C9 125.1(3) . . ? C1 N2 C17 117.7(3) . . ? C17 N2 C9 113.8(3) . . ? C9 N1 H1A 110.9 . . ? C11 N1 H1A 110.9 . . ? C11 N1 C9 117.6(3) . . ? C1A N2A C9A 125.5(3) . . ? C1A N2A C17A 117.3(3) . . ? C17A N2A C9A 114.0(3) . . ? N2 C9 N1 104.9(3) . . ? N2 C9 C4 111.3(3) . . ? N2 C9 C8 111.3(3) . . ? N1 C9 C4 109.5(3) . . ? N1 C9 C8 109.1(3) . . ? C4 C9 C8 110.6(3) . . ? C11A C16A C17A 119.7(4) . . ? C15A C16A C11A 119.0(4) . . ? C15A C16A C17A 121.3(4) . . ? N1A C9A N2A 105.5(3) . . ? N1A C9A C4A 109.2(3) . . ? N1A C9A C8A 109.2(3) . . ? N2A C9A C4A 111.3(3) . . ? N2A C9A C8A 111.1(4) . . ? C8A C9A C4A 110.3(3) . . ? C9A C4A C5A 112.5(4) . . ? C9A C4A H4AA 103(2) . . ? C3A C4A C9A 109.9(3) . . ? C3A C4A C5A 112.4(3) . . ? C3A C4A H4AA 112(2) . . ? C5A C4A H4AA 107(2) . . ? O4 C3A C4A 111.8(3) . . ? O4 C3A C10A 103.2(3) . . ? O4 C3A C2A 109.0(3) . . ? C10A C3A C4A 112.6(3) . . ? C10A C3A C2A 110.8(3) . . ? C2A C3A C4A 109.2(4) . . ? O3 C1A N2A 122.2(4) . . ? O3 C1A C2A 118.9(3) . . ? N2A C1A C2A 118.8(3) . . ? O1 C3 C4 112.3(3) . . ? O1 C3 C10 103.0(3) . . ? O1 C3 C2 109.2(3) . . ? C10 C3 C4 113.3(3) . . ? C10 C3 C2 109.9(3) . . ? C2 C3 C4 109.0(3) . . ? N2 C1 C2 119.3(4) . . ? O2 C1 N2 121.2(4) . . ? O2 C1 C2 119.5(3) . . ? C11A C12A H12A 119.5 . . ? C13A C12A H12A 119.5 . . ? C13A C12A C11A 120.9(5) . . ? C9 C4 C3 110.5(3) . . ? C9 C4 C5 112.1(4) . . ? C9 C4 H4 102(2) . . ? C3 C4 C5 112.2(3) . . ? C3 C4 H4 107(2) . . ? C5 C4 H4 113(2) . . ? C16 C11 N1 120.5(4) . . ? C16 C11 C12 119.9(4) . . ? C12 C11 N1 119.4(4) . . ? C11 C16 C17 120.1(4) . . ? C15 C16 C11 118.9(5) . . ? C15 C16 C17 121.1(5) . . ? F2A C10A F3A 105.5(3) . . ? F2A C10A F1A 106.2(4) . . ? F2A C10A C3A 112.7(3) . . ? F3A C10A F1A 106.0(3) . . ? F3A C10A C3A 114.2(4) . . ? F1A C10A C3A 111.7(3) . . ? F1 C10 F3 106.0(4) . . ? F1 C10 C3 112.7(3) . . ? F2 C10 F1 105.4(3) . . ? F2 C10 F3 105.8(4) . . ? F2 C10 C3 114.4(4) . . ? F3 C10 C3 111.9(3) . . ? C16A C11A N1A 120.9(4) . . ? C12A C11A N1A 119.6(4) . . ? C12A C11A C16A 119.5(4) . . ? N2 C17 C16 110.3(4) . . ? N2 C17 H17A 109.6 . . ? N2 C17 H17B 109.6 . . ? C16 C17 H17A 109.6 . . ? C16 C17 H17B 109.6 . . ? H17A C17 H17B 108.1 . . ? C3A C2A H2AA 108.8 . . ? C3A C2A H2AB 108.8 . . ? C1A C2A C3A 113.8(3) . . ? C1A C2A H2AA 108.8 . . ? C1A C2A H2AB 108.8 . . ? H2AA C2A H2AB 107.7 . . ? N2A C17A C16A 111.1(4) . . ? N2A C17A H17C 109.4 . . ? N2A C17A H17D 109.4 . . ? C16A C17A H17C 109.4 . . ? C16A C17A H17D 109.4 . . ? H17C C17A H17D 108.0 . . ? C9 C8 H8A 108.8 . . ? C9 C8 H8B 108.8 . . ? H8A C8 H8B 107.7 . . ? C7 C8 C9 113.9(3) . . ? C7 C8 H8A 108.8 . . ? C7 C8 H8B 108.8 . . ? C3 C2 H2A 108.8 . . ? C3 C2 H2B 108.8 . . ? C1 C2 C3 113.9(3) . . ? C1 C2 H2A 108.8 . . ? C1 C2 H2B 108.8 . . ? H2A C2 H2B 107.7 . . ? C4A C5A H5AA 108.8 . . ? C4A C5A H5AB 108.8 . . ? H5AA C5A H5AB 107.7 . . ? C6A C5A C4A 113.7(3) . . ? C6A C5A H5AA 108.8 . . ? C6A C5A H5AB 108.8 . . ? C11 C12 H12 120.2 . . ? C13 C12 C11 119.6(5) . . ? C13 C12 H12 120.2 . . ? C16 C15 H15 119.2 . . ? C14 C15 C16 121.6(6) . . ? C14 C15 H15 119.2 . . ? C9A C8A H8AA 108.7 . . ? C9A C8A H8AB 108.7 . . ? H8AA C8A H8AB 107.6 . . ? C7A C8A C9A 114.3(3) . . ? C7A C8A H8AA 108.7 . . ? C7A C8A H8AB 108.7 . . ? C4 C5 H5A 108.6 . . ? C4 C5 H5B 108.6 . . ? H5A C5 H5B 107.5 . . ? C6 C5 C4 114.8(3) . . ? C6 C5 H5A 108.6 . . ? C6 C5 H5B 108.6 . . ? C8A C7A H7AA 109.9 . . ? C8A C7A H7AB 109.9 . . ? H7AA C7A H7AB 108.3 . . ? C6A C7A C8A 108.8(4) . . ? C6A C7A H7AA 109.9 . . ? C6A C7A H7AB 109.9 . . ? C12A C13A H13A 120.4 . . ? C14A C13A C12A 119.2(5) . . ? C14A C13A H13A 120.4 . . ? C16A C15A H15A 119.6 . . ? C16A C15A C14A 120.7(5) . . ? C14A C15A H15A 119.6 . . ? C8 C7 H7A 109.9 . . ? C8 C7 H7B 109.9 . . ? C8 C7 C6 108.8(4) . . ? H7A C7 H7B 108.3 . . ? C6 C7 H7A 109.9 . . ? C6 C7 H7B 109.9 . . ? C12 C13 H13 119.7 . . ? C14 C13 C12 120.5(5) . . ? C14 C13 H13 119.7 . . ? C15 C14 H14 120.3 . . ? C13 C14 C15 119.4(5) . . ? C13 C14 H14 120.3 . . ? C13A C14A C15A 120.6(5) . . ? C13A C14A H14A 119.7 . . ? C15A C14A H14A 119.7 . . ? C5A C6A H6AA 109.5 . . ? C5A C6A H6AB 109.5 . . ? C7A C6A C5A 110.6(3) . . ? C7A C6A H6AA 109.5 . . ? C7A C6A H6AB 109.5 . . ? H6AA C6A H6AB 108.1 . . ? C5 C6 C7 110.1(4) . . ? C5 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? C7 C6 H6A 109.6 . . ? C7 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? 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 O1 C3 1.418(4) . ? O1 H1 0.74(4) . ? O3 C1A 1.231(4) . ? N1A C9A 1.477(5) . ? N1A C11A 1.412(5) . ? N1A H1AA 0.86(5) . ? O4 C3A 1.429(4) . ? O4 H4A 0.97(5) . ? F1 C10 1.336(4) . ? F2A C10A 1.334(5) . ? F2 C10 1.336(5) . ? N2 C9 1.469(5) . ? N2 C1 1.366(4) . ? N2 C17 1.467(5) . ? N1 H1A 0.8600 . ? N1 C9 1.492(5) . ? N1 C11 1.405(5) . ? O2 C1 1.234(5) . ? N2A C9A 1.477(5) . ? N2A C1A 1.360(4) . ? N2A C17A 1.467(5) . ? F3A C10A 1.337(5) . ? F3 C10 1.346(5) . ? C9 C4 1.529(5) . ? C9 C8 1.530(5) . ? F1A C10A 1.346(5) . ? C16A C11A 1.396(6) . ? C16A C17A 1.505(6) . ? C16A C15A 1.377(6) . ? C9A C4A 1.537(6) . ? C9A C8A 1.533(5) . ? C4A C3A 1.532(5) . ? C4A C5A 1.549(5) . ? C4A H4AA 0.99(4) . ? C3A C10A 1.520(6) . ? C3A C2A 1.523(6) . ? C1A C2A 1.501(6) . ? C3 C4 1.538(5) . ? C3 C10 1.520(6) . ? C3 C2 1.520(6) . ? C1 C2 1.498(6) . ? C12A H12A 0.9300 . ? C12A C11A 1.390(5) . ? C12A C13A 1.382(6) . ? C4 C5 1.543(5) . ? C4 H4 1.00(4) . ? C11 C16 1.396(6) . ? C11 C12 1.397(6) . ? C16 C17 1.502(6) . ? C16 C15 1.381(6) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C2A H2AA 0.9700 . ? C2A H2AB 0.9700 . ? C17A H17C 0.9700 . ? C17A H17D 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C7 1.505(6) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C5A H5AA 0.9700 . ? C5A H5AB 0.9700 . ? C5A C6A 1.515(5) . ? C12 H12 0.9300 . ? C12 C13 1.388(7) . ? C15 H15 0.9300 . ? C15 C14 1.380(7) . ? C8A H8AA 0.9700 . ? C8A H8AB 0.9700 . ? C8A C7A 1.507(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 C6 1.517(5) . ? C7A H7AA 0.9700 . ? C7A H7AB 0.9700 . ? C7A C6A 1.494(7) . ? C13A H13A 0.9300 . ? C13A C14A 1.369(8) . ? C15A H15A 0.9300 . ? C15A C14A 1.386(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C6 1.517(7) . ? C13 H13 0.9300 . ? C13 C14 1.376(8) . ? C14 H14 0.9300 . ? C14A H14A 0.9300 . ? C6A H6AA 0.9700 . ? C6A H6AB 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 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 O1 C3 C4 C9 60.0(5) . . . . ? O1 C3 C4 C5 -174.1(4) . . . . ? O1 C3 C10 F1 -43.1(5) . . . . ? O1 C3 C10 F2 -163.4(3) . . . . ? O1 C3 C10 F3 76.3(4) . . . . ? O1 C3 C2 C1 -74.4(4) . . . . ? O3 C1A C2A C3A 158.0(3) . . . . ? N1A C9A C4A C3A -68.6(4) . . . . ? N1A C9A C4A C5A 165.5(3) . . . . ? N1A C9A C8A C7A -173.3(4) . . . . ? O4 C3A C10A F2A -44.4(4) . . . . ? O4 C3A C10A F3A -164.7(3) . . . . ? O4 C3A C10A F1A 75.0(4) . . . . ? O4 C3A C2A C1A -72.5(4) . . . . ? N2 C9 C4 C3 48.1(4) . . . . ? N2 C9 C4 C5 -77.9(4) . . . . ? N2 C9 C8 C7 69.2(5) . . . . ? N2 C1 C2 C3 -24.9(5) . . . . ? N1 C9 C4 C3 -67.5(4) . . . . ? N1 C9 C4 C5 166.6(3) . . . . ? N1 C9 C8 C7 -175.5(4) . . . . ? N1 C11 C16 C17 5.4(5) . . . . ? N1 C11 C16 C15 -175.4(3) . . . . ? N1 C11 C12 C13 174.6(3) . . . . ? O2 C1 C2 C3 157.5(3) . . . . ? N2A C9A C4A C3A 47.6(4) . . . . ? N2A C9A C4A C5A -78.4(4) . . . . ? N2A C9A C8A C7A 70.7(4) . . . . ? N2A C1A C2A C3A -24.6(5) . . . . ? C9 N2 C1 O2 -169.7(3) . . . . ? C9 N2 C1 C2 12.8(6) . . . . ? C9 N2 C17 C16 51.6(4) . . . . ? C9 N1 C11 C16 -21.1(5) . . . . ? C9 N1 C11 C12 162.6(3) . . . . ? C9 C4 C5 C6 -47.9(5) . . . . ? C9 C8 C7 C6 60.9(5) . . . . ? C16A C15A C14A C13A -1.4(7) . . . . ? C9A N1A C11A C16A -22.1(5) . . . . ? C9A N1A C11A C12A 160.7(3) . . . . ? C9A N2A C1A O3 -171.5(3) . . . . ? C9A N2A C1A C2A 11.2(5) . . . . ? C9A N2A C17A C16A 48.8(4) . . . . ? C9A C4A C3A O4 58.7(4) . . . . ? C9A C4A C3A C10A 174.3(4) . . . . ? C9A C4A C3A C2A -62.1(4) . . . . ? C9A C4A C5A C6A -48.3(5) . . . . ? C9A C8A C7A C6A 60.5(5) . . . . ? C4A C9A C8A C7A -53.2(5) . . . . ? C4A C3A C10A F2A -165.1(3) . . . . ? C4A C3A C10A F3A 74.6(4) . . . . ? C4A C3A C10A F1A -45.7(5) . . . . ? C4A C3A C2A C1A 49.9(4) . . . . ? C4A C5A C6A C7A 55.4(6) . . . . ? C3A C4A C5A C6A -172.9(4) . . . . ? C1A N2A C9A N1A 95.3(4) . . . . ? C1A N2A C9A C4A -23.1(5) . . . . ? C1A N2A C9A C8A -146.4(3) . . . . ? C1A N2A C17A C16A -112.2(4) . . . . ? C3 C4 C5 C6 -173.0(4) . . . . ? C1 N2 C9 N1 93.8(4) . . . . ? C1 N2 C9 C4 -24.6(5) . . . . ? C1 N2 C9 C8 -148.4(3) . . . . ? C1 N2 C17 C16 -108.7(4) . . . . ? C12A C13A C14A C15A 0.7(7) . . . . ? C4 C9 C8 C7 -55.0(5) . . . . ? C4 C3 C10 F1 -164.6(4) . . . . ? C4 C3 C10 F2 75.1(5) . . . . ? C4 C3 C10 F3 -45.3(5) . . . . ? C4 C3 C2 C1 48.7(4) . . . . ? C4 C5 C6 C7 53.6(6) . . . . ? C11 N1 C9 N2 48.2(4) . . . . ? C11 N1 C9 C4 167.8(3) . . . . ? C11 N1 C9 C8 -71.0(4) . . . . ? C11 C16 C17 N2 -19.7(5) . . . . ? C11 C16 C15 C14 0.6(6) . . . . ? C11 C12 C13 C14 0.9(6) . . . . ? C16 C11 C12 C13 -1.7(5) . . . . ? C16 C15 C14 C13 -1.4(7) . . . . ? C10A C3A C2A C1A 174.6(3) . . . . ? C10 C3 C4 C9 176.1(3) . . . . ? C10 C3 C4 C5 -58.0(5) . . . . ? C10 C3 C2 C1 173.4(3) . . . . ? C11A N1A C9A N2A 49.2(4) . . . . ? C11A N1A C9A C4A 169.0(3) . . . . ? C11A N1A C9A C8A -70.3(4) . . . . ? C11A C16A C17A N2A -17.5(5) . . . . ? C11A C16A C15A C14A 0.4(6) . . . . ? C11A C12A C13A C14A 1.1(6) . . . . ? C17 N2 C9 N1 -64.9(4) . . . . ? C17 N2 C9 C4 176.8(3) . . . . ? C17 N2 C9 C8 52.9(4) . . . . ? C17 N2 C1 O2 -11.7(6) . . . . ? C17 N2 C1 C2 170.7(3) . . . . ? C17 C16 C15 C14 179.8(4) . . . . ? C2A C3A C10A F2A 72.2(5) . . . . ? C2A C3A C10A F3A -48.1(4) . . . . ? C2A C3A C10A F1A -168.4(3) . . . . ? C17A N2A C9A N1A -63.9(4) . . . . ? C17A N2A C9A C4A 177.7(3) . . . . ? C17A N2A C9A C8A 54.3(4) . . . . ? C17A N2A C1A O3 -12.8(6) . . . . ? C17A N2A C1A C2A 169.8(3) . . . . ? C17A C16A C11A N1A 4.8(5) . . . . ? C17A C16A C11A C12A -178.0(3) . . . . ? C17A C16A C15A C14A 179.7(4) . . . . ? C8 C9 C4 C3 172.3(3) . . . . ? C8 C9 C4 C5 46.3(5) . . . . ? C8 C7 C6 C5 -58.1(5) . . . . ? C2 C3 C4 C9 -61.2(4) . . . . ? C2 C3 C4 C5 64.7(4) . . . . ? C2 C3 C10 F1 73.2(5) . . . . ? C2 C3 C10 F2 -47.2(5) . . . . ? C2 C3 C10 F3 -167.5(3) . . . . ? C5A C4A C3A O4 -175.3(3) . . . . ? C5A C4A C3A C10A -59.6(5) . . . . ? C5A C4A C3A C2A 64.0(4) . . . . ? C12 C11 C16 C17 -178.2(3) . . . . ? C12 C11 C16 C15 1.0(5) . . . . ? C12 C13 C14 C15 0.6(7) . . . . ? C15 C16 C17 N2 161.1(3) . . . . ? C8A C9A C4A C3A 171.4(3) . . . . ? C8A C9A C4A C5A 45.4(4) . . . . ? C8A C7A C6A C5A -59.6(5) . . . . ? C13A C12A C11A N1A 175.2(3) . . . . ? C13A C12A C11A C16A -2.1(6) . . . . ? C15A C16A C11A N1A -175.9(3) . . . . ? C15A C16A C11A C12A 1.3(5) . . . . ? C15A C16A C17A N2A 163.2(3) . . . . ?