#------------------------------------------------------------------------------ #$Date: 2019-11-08 03:08:29 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224982 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/81/7058166.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_7058166 loop_ _publ_author_name 'Nar, Ilg\?in' 'Atsay, Arma\(gan' 'Buyruk, Ali' 'Pekbelgin Karao\(glu, Hande' 'Burat, Ayfer Kalkan' 'Hamuryudan, Esin' _publ_section_title ; BODIPY--ortho-carborane--tetraphenylethylene triad: synthesis, characterization, and properties ; _journal_issue 11 _journal_name_full 'New Journal of Chemistry' _journal_page_first 4471 _journal_paper_doi 10.1039/C9NJ00177H _journal_volume 43 _journal_year 2019 _chemical_formula_sum 'C49 H55 B11 F2 N2 O2' _chemical_formula_weight 860.86 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-01-16 deposited with the CCDC. 2019-02-14 downloaded from the CCDC. ; _cell_angle_alpha 63.934(2) _cell_angle_beta 80.524(2) _cell_angle_gamma 89.720(2) _cell_formula_units_Z 2 _cell_length_a 13.4097(11) _cell_length_b 13.5319(11) _cell_length_c 14.5334(12) _cell_measurement_reflns_used 9829 _cell_measurement_temperature 121(2) _cell_measurement_theta_max 26.92 _cell_measurement_theta_min 2.41 _cell_volume 2329.9(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 121(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type Bruker_D8_Venture _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1006 _diffrn_reflns_av_unetI/netI 0.0698 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 105125 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.398 _diffrn_reflns_theta_min 2.004 _diffrn_source Sealed_Tube _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.7244 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.227 _exptl_crystal_description block _exptl_crystal_F_000 904 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.282 _refine_diff_density_min -0.386 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 606 _refine_ls_number_reflns 10517 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.1114 _refine_ls_R_factor_gt 0.0610 _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^)+(0.0496P)^2^+1.5299P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1195 _refine_ls_wR_factor_ref 0.1366 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6934 _reflns_number_total 10517 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9nj00177h2.cif _cod_data_source_block 701Cb_a _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi_Scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7058165--7058166.cif. ; _cod_database_code 7058166 _shelx_shelxl_version_number 2014/7 _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_min 0.984 _shelx_estimated_absorpt_t_max 0.991 _shelx_res_file ; 701Cb_a.res created by SHELXL-2014/7 TITL 701Cb_a.res in P-1 REM Old TITL 701Cb in P-1 REM SHELXT solution in P-1 REM R1 0.155, Rweak 0.022, Alpha 0.060, Orientation as input REM Formula found by SHELXT: C50 B11 F2 N3 CELL 0.71073 13.4097 13.5319 14.5334 63.934 80.524 89.720 ZERR 2.000 0.0011 0.0011 0.0012 0.002 0.002 0.002 LATT 1 SFAC C H B F N O UNIT 98 110 22 4 4 4 TEMP -152.370 SIZE 0.120 0.130 0.220 ACTA L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 WGHT 0.049600 1.529900 FVAR 0.43332 F1 4 0.713891 0.188757 0.313945 11.00000 0.01773 0.02467 = 0.02147 -0.01163 0.00467 -0.00197 O1 6 0.793512 0.212285 0.116869 11.00000 0.02733 0.06301 = 0.03633 -0.02785 -0.00144 0.00025 C1 1 0.759814 -0.054901 0.479993 11.00000 0.02361 0.02403 = 0.03624 -0.01741 -0.00154 0.00681 AFIX 137 H1A 2 0.714143 -0.099631 0.464532 11.00000 -1.50000 H1B 2 0.805666 -0.102535 0.523584 11.00000 -1.50000 H1C 2 0.799561 0.000812 0.414779 11.00000 -1.50000 AFIX 0 N1 5 0.536979 0.208106 0.365556 11.00000 0.01493 0.01999 = 0.01657 -0.01084 -0.00026 -0.00110 B1 3 0.622523 0.129211 0.378101 11.00000 0.01654 0.01977 = 0.02105 -0.01359 0.00067 -0.00193 F2 4 0.600046 0.048811 0.348430 11.00000 0.02892 0.02502 = 0.03289 -0.02140 -0.00389 0.00083 O2 6 0.725957 0.056861 0.062249 11.00000 0.06171 0.02833 = 0.06321 -0.01238 -0.02656 0.00465 AFIX 147 H57 2 0.744412 0.103348 0.081000 11.00000 -1.50000 AFIX 0 C2 1 0.699122 0.000810 0.536362 11.00000 0.01764 0.01667 = 0.02610 -0.00939 0.00011 0.00143 N2 5 0.635080 0.078505 0.492529 11.00000 0.01575 0.01560 = 0.02070 -0.01030 0.00032 0.00145 B2 3 0.360205 0.452004 0.844098 11.00000 0.01562 0.01806 = 0.01783 -0.01105 -0.00439 0.00086 AFIX 153 H2 2 0.420809 0.512130 0.782184 11.00000 -1.20000 AFIX 0 B3 3 0.247169 0.495730 0.892524 11.00000 0.01808 0.01961 = 0.02090 -0.01434 -0.00006 0.00294 AFIX 153 H55 2 0.233438 0.585267 0.863639 11.00000 -1.20000 AFIX 0 C3 1 0.697595 -0.014704 0.638397 11.00000 0.01989 0.02261 = 0.02249 -0.00570 -0.00276 0.00471 AFIX 43 H3 2 0.735777 -0.064950 0.685969 11.00000 -1.20000 AFIX 0 C4 1 0.631359 0.055115 0.658738 11.00000 0.01663 0.02186 = 0.01960 -0.00820 -0.00013 -0.00255 B4 3 0.204765 0.398540 1.024179 11.00000 0.02272 0.02555 = 0.01561 -0.01213 0.00165 -0.00001 AFIX 153 H4 2 0.163023 0.423226 1.083267 11.00000 -1.20000 AFIX 0 B5 3 0.337633 0.435073 0.974055 11.00000 0.02215 0.02392 = 0.01714 -0.01327 -0.00355 0.00040 AFIX 153 H5 2 0.383668 0.484049 0.999627 11.00000 -1.20000 AFIX 0 C5 1 0.610148 0.061964 0.760231 11.00000 0.02920 0.03032 = 0.02082 -0.01139 -0.00729 0.00587 AFIX 137 H5A 2 0.615654 0.139437 0.747000 11.00000 -1.50000 H5B 2 0.659419 0.021551 0.803382 11.00000 -1.50000 H5C 2 0.541504 0.029381 0.796666 11.00000 -1.50000 AFIX 0 C6 1 0.590777 0.114032 0.565901 11.00000 0.01485 0.01869 = 0.01628 -0.01014 0.00213 -0.00150 B6 3 0.389116 0.327985 0.946126 11.00000 0.02030 0.02189 = 0.01506 -0.00877 -0.00512 0.00235 AFIX 153 H6 2 0.469151 0.306212 0.952860 11.00000 -1.20000 AFIX 0 C7 1 0.518178 0.191381 0.540965 11.00000 0.01281 0.01512 = 0.01832 -0.00873 0.00216 -0.00307 B7 3 0.199043 0.287271 0.896197 11.00000 0.01491 0.01477 = 0.01499 -0.00536 0.00095 -0.00246 AFIX 153 H7 2 0.154181 0.239185 0.868793 11.00000 -1.20000 AFIX 0 C8 1 0.488651 0.235421 0.443484 11.00000 0.01405 0.01539 = 0.01708 -0.00988 0.00239 -0.00093 B8 3 0.289085 0.226061 0.977815 11.00000 0.01867 0.01677 = 0.01057 -0.00255 -0.00034 0.00080 AFIX 153 H8 2 0.303348 0.136782 1.005329 11.00000 -1.20000 AFIX 0 C9 1 0.409895 0.304419 0.403788 11.00000 0.01624 0.01573 = 0.02167 -0.00869 -0.00048 -0.00082 B9 3 0.292329 0.294489 1.057391 11.00000 0.02178 0.02537 = 0.01375 -0.00939 -0.00182 0.00153 AFIX 153 H9 2 0.308150 0.250442 1.138533 11.00000 -1.20000 AFIX 0 C10 1 0.332770 0.352035 0.457050 11.00000 0.01986 0.02665 = 0.02625 -0.01352 -0.00528 0.00794 AFIX 137 H10A 2 0.279032 0.379922 0.415892 11.00000 -1.50000 H10B 2 0.365540 0.412661 0.463552 11.00000 -1.50000 H10C 2 0.303376 0.294616 0.526486 11.00000 -1.50000 AFIX 0 B10 3 0.175159 0.269496 1.025600 11.00000 0.01925 0.02075 = 0.01463 -0.00827 -0.00075 0.00181 AFIX 153 H10 2 0.113664 0.208805 1.085512 11.00000 -1.20000 AFIX 0 B11 3 0.147092 0.394354 0.923993 11.00000 0.01756 0.02130 = 0.01559 -0.01036 0.00176 0.00136 AFIX 153 H56 2 0.067467 0.416879 0.915708 11.00000 -1.20000 AFIX 0 C11 1 0.414025 0.317091 0.303508 11.00000 0.01830 0.02432 = 0.02233 -0.00968 -0.00610 0.00264 AFIX 43 H11 2 0.370474 0.358814 0.257369 11.00000 -1.20000 AFIX 0 C13 1 0.526887 0.249308 0.182238 11.00000 0.02716 0.04184 = 0.02158 -0.01887 -0.00514 0.00478 AFIX 137 H13A 2 0.492582 0.301399 0.127836 11.00000 -1.50000 H13B 2 0.510077 0.174001 0.193411 11.00000 -1.50000 H13C 2 0.600384 0.266523 0.160558 11.00000 -1.50000 AFIX 0 C12 1 0.492831 0.258437 0.280992 11.00000 0.01817 0.02116 = 0.01916 -0.00951 -0.00342 -0.00323 H12 2 0.761430 0.197009 0.191913 11.00000 0.12017 C15 1 0.397828 0.156338 0.705208 11.00000 0.01987 0.01546 = 0.01942 -0.00937 -0.00087 -0.00101 AFIX 43 H15 2 0.380141 0.084861 0.712927 11.00000 -1.20000 AFIX 0 C14 1 0.469042 0.227050 0.620053 11.00000 0.01301 0.01722 = 0.01603 -0.00898 -0.00267 0.00331 C16 1 0.352722 0.189500 0.778564 11.00000 0.01735 0.01535 = 0.01557 -0.00544 -0.00054 -0.00020 AFIX 43 H16 2 0.303965 0.140638 0.836122 11.00000 -1.20000 AFIX 0 C17 1 0.377838 0.293597 0.769168 11.00000 0.01368 0.01587 = 0.01341 -0.00817 -0.00351 0.00419 C18 1 0.448693 0.365326 0.683411 11.00000 0.01599 0.01461 = 0.01658 -0.00812 -0.00314 0.00049 AFIX 43 H18 2 0.466215 0.436863 0.675644 11.00000 -1.20000 AFIX 0 C19 1 0.493414 0.331868 0.609620 11.00000 0.01324 0.01703 = 0.01418 -0.00668 0.00055 -0.00028 AFIX 43 H19 2 0.541237 0.381064 0.551275 11.00000 -1.20000 AFIX 0 C20 1 0.328334 0.324567 0.852253 11.00000 0.01364 0.01593 = 0.01325 -0.00667 -0.00121 0.00143 C21 1 0.244040 0.423938 0.820452 11.00000 0.01313 0.01508 = 0.01514 -0.00858 -0.00199 0.00174 C22 1 0.226294 0.481834 0.710010 11.00000 0.01264 0.01682 = 0.01434 -0.00847 -0.00154 0.00338 C23 1 0.250533 0.595459 0.654080 11.00000 0.01726 0.01841 = 0.01873 -0.00865 -0.00405 -0.00022 AFIX 43 H23 2 0.286619 0.632627 0.682210 11.00000 -1.20000 AFIX 0 C24 1 0.222592 0.654357 0.558305 11.00000 0.01892 0.01482 = 0.01919 -0.00485 -0.00139 0.00032 AFIX 43 H24 2 0.238783 0.731804 0.521887 11.00000 -1.20000 AFIX 0 C25 1 0.171011 0.601898 0.514283 11.00000 0.01274 0.02000 = 0.01347 -0.00781 -0.00099 0.00363 C26 1 0.154098 0.487228 0.566634 11.00000 0.01811 0.02006 = 0.01874 -0.01225 -0.00518 0.00412 AFIX 43 H26 2 0.124278 0.449149 0.535230 11.00000 -1.20000 AFIX 0 C27 1 0.180089 0.428102 0.663602 11.00000 0.01826 0.01267 = 0.01573 -0.00669 -0.00175 0.00180 AFIX 43 H27 2 0.166309 0.350265 0.698784 11.00000 -1.20000 AFIX 0 C28 1 0.132380 0.668513 0.415711 11.00000 0.01429 0.01636 = 0.01511 -0.00455 -0.00229 -0.00103 C29 1 0.171250 0.644416 0.325891 11.00000 0.01990 0.01273 = 0.01456 -0.00417 -0.00194 0.00209 C30 1 0.273978 0.631451 0.302821 11.00000 0.01900 0.02427 = 0.01799 -0.00765 -0.00361 0.00317 AFIX 43 H30 2 0.318393 0.636774 0.345341 11.00000 -1.20000 AFIX 0 C31 1 0.312557 0.610936 0.218989 11.00000 0.02036 0.02988 = 0.02663 -0.01123 0.00201 0.00542 AFIX 43 H31 2 0.383064 0.603477 0.203886 11.00000 -1.20000 AFIX 0 C32 1 0.248942 0.601290 0.157321 11.00000 0.03586 0.02728 = 0.02160 -0.01432 0.00092 0.00291 AFIX 43 H32 2 0.275309 0.588066 0.099276 11.00000 -1.20000 AFIX 0 C33 1 0.146639 0.611079 0.180979 11.00000 0.03256 0.03147 = 0.02580 -0.01666 -0.00933 0.00152 AFIX 43 H33 2 0.102275 0.603070 0.139625 11.00000 -1.20000 AFIX 0 C34 1 0.107795 0.632376 0.264004 11.00000 0.01839 0.02405 = 0.02359 -0.01178 -0.00316 0.00151 AFIX 43 H34 2 0.037088 0.638883 0.279075 11.00000 -1.20000 AFIX 0 C35 1 0.067379 0.746595 0.412225 11.00000 0.01697 0.01421 = 0.01585 -0.00419 -0.00169 -0.00056 C36 1 0.034763 0.827689 0.315423 11.00000 0.02068 0.01584 = 0.01644 -0.00818 -0.00345 0.00163 C37 1 0.103646 0.883815 0.222727 11.00000 0.02043 0.02035 = 0.02054 -0.00748 -0.00148 0.00248 AFIX 43 H37 2 0.173340 0.870162 0.220725 11.00000 -1.20000 AFIX 0 C38 1 0.072036 0.958933 0.133821 11.00000 0.03397 0.02230 = 0.01748 -0.00503 -0.00097 0.00134 AFIX 43 H38 2 0.119932 0.996243 0.071205 11.00000 -1.20000 AFIX 0 C39 1 -0.028924 0.980101 0.135487 11.00000 0.04116 0.02519 = 0.02126 -0.00909 -0.01477 0.01293 AFIX 43 H39 2 -0.050673 1.031194 0.074000 11.00000 -1.20000 AFIX 0 C40 1 -0.098387 0.926423 0.227330 11.00000 0.02430 0.02898 = 0.02817 -0.01452 -0.01082 0.01047 AFIX 43 H40 2 -0.167842 0.941092 0.228949 11.00000 -1.20000 AFIX 0 C41 1 -0.066674 0.851532 0.316613 11.00000 0.01968 0.02341 = 0.01848 -0.00969 -0.00277 0.00368 AFIX 43 H41 2 -0.114532 0.815892 0.379511 11.00000 -1.20000 AFIX 0 C42 1 0.022066 0.756578 0.508998 11.00000 0.01641 0.01889 = 0.01455 -0.00535 -0.00585 0.00637 C43 1 -0.042783 0.672066 0.589936 11.00000 0.02644 0.02057 = 0.01721 -0.00824 -0.00244 -0.00147 AFIX 43 H43 2 -0.057536 0.606293 0.584754 11.00000 -1.20000 AFIX 0 C44 1 -0.085999 0.683193 0.678064 11.00000 0.02917 0.02820 = 0.01927 -0.00817 0.00090 -0.00308 AFIX 43 H44 2 -0.131294 0.625629 0.732112 11.00000 -1.20000 AFIX 0 C45 1 -0.063762 0.777207 0.687923 11.00000 0.02991 0.03226 = 0.01764 -0.01394 -0.00250 0.00627 AFIX 43 H45 2 -0.093004 0.784087 0.748780 11.00000 -1.20000 AFIX 0 C46 1 0.001622 0.861605 0.608292 11.00000 0.02965 0.02251 = 0.02842 -0.01568 -0.00488 0.00398 AFIX 43 H46 2 0.018015 0.926135 0.614896 11.00000 -1.20000 AFIX 0 C47 1 0.042889 0.851659 0.519310 11.00000 0.02343 0.01906 = 0.02187 -0.00713 -0.00011 0.00111 AFIX 43 H47 2 0.086125 0.910591 0.464335 11.00000 -1.20000 AFIX 0 C48 1 0.896231 0.248229 0.098079 11.00000 0.02969 0.04543 = 0.05103 -0.02390 0.00367 0.00179 AFIX 137 H48A 2 0.931437 0.244711 0.035033 11.00000 -1.50000 H48B 2 0.927231 0.200605 0.157500 11.00000 -1.50000 H48C 2 0.901665 0.324440 0.088600 11.00000 -1.50000 AFIX 0 C49 1 0.650367 0.098469 0.002165 11.00000 0.06542 0.03690 = 0.04202 -0.01977 -0.01783 0.00940 AFIX 137 H49A 2 0.681851 0.147714 -0.069766 11.00000 -1.50000 H49B 2 0.605740 0.139599 0.030863 11.00000 -1.50000 H49C 2 0.610608 0.037213 0.003350 11.00000 -1.50000 REM ##### AFIX 0 HKLF 4 REM 701Cb_a.res in P-1 REM R1 = 0.0610 for 6934 Fo > 4sig(Fo) and 0.1114 for all 10517 data REM 606 parameters refined using 0 restraints END WGHT 0.0427 1.5569 REM Highest difference peak 0.282, deepest hole -0.386, 1-sigma level 0.056 Q1 1 0.0798 0.8862 0.2799 11.00000 0.05 0.28 Q2 1 0.4698 0.2959 0.9237 11.00000 0.05 0.25 Q3 1 0.1808 0.2529 0.8529 11.00000 0.05 0.25 Q4 1 0.0791 0.4342 0.5567 11.00000 0.05 0.24 Q5 1 0.1584 0.6375 0.4610 11.00000 0.05 0.24 Q6 1 0.6531 0.2455 0.7182 11.00000 0.05 0.23 Q7 1 0.7246 -0.0446 0.5115 11.00000 0.05 0.23 Q8 1 0.2040 0.4308 0.9516 11.00000 0.05 0.23 Q9 1 0.1469 0.6419 0.3810 11.00000 0.05 0.23 Q10 1 0.0745 0.4357 0.8824 11.00000 0.05 0.22 Q11 1 0.4036 0.5752 0.2343 11.00000 0.05 0.22 Q12 1 0.6336 0.0646 0.7013 11.00000 0.05 0.22 Q13 1 0.6237 0.1097 0.6077 11.00000 0.05 0.21 Q14 1 0.3157 0.1581 0.9518 11.00000 0.05 0.21 Q15 1 -0.0747 0.9112 0.2815 11.00000 0.05 0.21 Q16 1 0.5021 0.1970 0.3295 11.00000 0.05 0.21 Q17 1 -0.0563 0.9813 0.1925 11.00000 0.05 0.21 Q18 1 0.2882 0.3846 1.0173 11.00000 0.05 0.20 Q19 1 0.5837 0.1989 0.1688 11.00000 0.05 0.20 Q20 1 0.7212 -0.0332 0.1090 11.00000 0.05 0.20 ; _shelx_res_checksum 21136 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 F1 F 0.71389(9) 0.18876(10) 0.31394(9) 0.0218(3) Uani 1 1 d . . O1 O 0.79351(13) 0.21228(17) 0.11687(15) 0.0406(5) Uani 1 1 d . . C1 C 0.75981(17) -0.05490(19) 0.47999(19) 0.0270(5) Uani 1 1 d . . H1A H 0.7141 -0.0996 0.4645 0.040 Uiso 1 1 calc R U H1B H 0.8057 -0.1025 0.5236 0.040 Uiso 1 1 calc R U H1C H 0.7996 0.0008 0.4148 0.040 Uiso 1 1 calc R U N1 N 0.53698(12) 0.20811(14) 0.36556(13) 0.0165(4) Uani 1 1 d . . B1 B 0.62252(18) 0.1292(2) 0.37810(19) 0.0180(5) Uani 1 1 d . . F2 F 0.60005(9) 0.04881(10) 0.34843(10) 0.0260(3) Uani 1 1 d . . O2 O 0.72596(16) 0.05686(15) 0.06225(17) 0.0521(6) Uani 1 1 d . . H57 H 0.7444 0.1033 0.0810 0.078 Uiso 1 1 calc R U C2 C 0.69912(16) 0.00081(17) 0.53636(17) 0.0207(5) Uani 1 1 d . . N2 N 0.63508(13) 0.07850(14) 0.49253(13) 0.0170(4) Uani 1 1 d . . B2 B 0.36020(18) 0.4520(2) 0.84410(19) 0.0159(5) Uani 1 1 d . . H2 H 0.4208 0.5121 0.7822 0.019 Uiso 1 1 calc R U B3 B 0.24717(18) 0.4957(2) 0.89252(19) 0.0180(5) Uani 1 1 d . . H55 H 0.2334 0.5853 0.8636 0.022 Uiso 1 1 calc R U C3 C 0.69759(16) -0.01470(19) 0.63840(17) 0.0234(5) Uani 1 1 d . . H3 H 0.7358 -0.0649 0.6860 0.028 Uiso 1 1 calc R U C4 C 0.63136(16) 0.05511(18) 0.65874(17) 0.0201(5) Uani 1 1 d . . B4 B 0.20477(19) 0.3985(2) 1.02418(19) 0.0208(5) Uani 1 1 d . . H4 H 0.1630 0.4232 1.0833 0.025 Uiso 1 1 calc R U B5 B 0.33763(19) 0.4351(2) 0.97405(19) 0.0195(5) Uani 1 1 d . . H5 H 0.3837 0.4840 0.9996 0.023 Uiso 1 1 calc R U C5 C 0.61015(18) 0.0620(2) 0.76023(17) 0.0264(5) Uani 1 1 d . . H5A H 0.6157 0.1394 0.7470 0.040 Uiso 1 1 calc R U H5B H 0.6594 0.0216 0.8034 0.040 Uiso 1 1 calc R U H5C H 0.5415 0.0294 0.7967 0.040 Uiso 1 1 calc R U C6 C 0.59078(15) 0.11403(17) 0.56590(16) 0.0163(4) Uani 1 1 d . . B6 B 0.38912(19) 0.3280(2) 0.94613(18) 0.0186(5) Uani 1 1 d . . H6 H 0.4692 0.3062 0.9529 0.022 Uiso 1 1 calc R U C7 C 0.51818(15) 0.19138(17) 0.54096(16) 0.0155(4) Uani 1 1 d . . B7 B 0.19904(18) 0.28727(19) 0.89620(18) 0.0158(5) Uani 1 1 d . . H7 H 0.1542 0.2392 0.8688 0.019 Uiso 1 1 calc R U C8 C 0.48865(15) 0.23542(17) 0.44348(16) 0.0152(4) Uani 1 1 d . . B8 B 0.28909(18) 0.2261(2) 0.97782(18) 0.0169(5) Uani 1 1 d . . H8 H 0.3033 0.1368 1.0053 0.020 Uiso 1 1 calc R U C9 C 0.40990(15) 0.30442(17) 0.40379(16) 0.0181(5) Uani 1 1 d . . B9 B 0.29233(19) 0.2945(2) 1.05739(19) 0.0202(5) Uani 1 1 d . . H9 H 0.3082 0.2504 1.1385 0.024 Uiso 1 1 calc R U C10 C 0.33277(17) 0.35204(19) 0.45705(18) 0.0235(5) Uani 1 1 d . . H10A H 0.2790 0.3799 0.4159 0.035 Uiso 1 1 calc R U H10B H 0.3655 0.4127 0.4636 0.035 Uiso 1 1 calc R U H10C H 0.3034 0.2946 0.5265 0.035 Uiso 1 1 calc R U B10 B 0.17516(18) 0.2695(2) 1.02560(19) 0.0184(5) Uani 1 1 d . . H10 H 0.1137 0.2088 1.0855 0.022 Uiso 1 1 calc R U B11 B 0.14709(19) 0.3944(2) 0.92399(18) 0.0180(5) Uani 1 1 d . . H56 H 0.0675 0.4169 0.9157 0.022 Uiso 1 1 calc R U C11 C 0.41403(16) 0.31709(18) 0.30351(17) 0.0216(5) Uani 1 1 d . . H11 H 0.3705 0.3588 0.2574 0.026 Uiso 1 1 calc R U C13 C 0.52689(18) 0.2493(2) 0.18224(18) 0.0283(6) Uani 1 1 d . . H13A H 0.4926 0.3014 0.1278 0.043 Uiso 1 1 calc R U H13B H 0.5101 0.1740 0.1934 0.043 Uiso 1 1 calc R U H13C H 0.6004 0.2665 0.1606 0.043 Uiso 1 1 calc R U C12 C 0.49283(16) 0.25844(18) 0.28099(16) 0.0193(5) Uani 1 1 d . . H12 H 0.761(3) 0.197(4) 0.192(3) 0.120(16) Uiso 1 1 d . . C15 C 0.39783(16) 0.15634(17) 0.70521(16) 0.0180(5) Uani 1 1 d . . H15 H 0.3801 0.0849 0.7129 0.022 Uiso 1 1 calc R U C14 C 0.46904(15) 0.22705(17) 0.62005(16) 0.0148(4) Uani 1 1 d . . C16 C 0.35272(16) 0.18950(17) 0.77856(16) 0.0169(4) Uani 1 1 d . . H16 H 0.3040 0.1406 0.8361 0.020 Uiso 1 1 calc R U C17 C 0.37784(15) 0.29360(16) 0.76917(15) 0.0136(4) Uani 1 1 d . . C18 C 0.44869(15) 0.36533(17) 0.68341(15) 0.0153(4) Uani 1 1 d . . H18 H 0.4662 0.4369 0.6756 0.018 Uiso 1 1 calc R U C19 C 0.49341(15) 0.33187(17) 0.60962(16) 0.0153(4) Uani 1 1 d . . H19 H 0.5412 0.3811 0.5513 0.018 Uiso 1 1 calc R U C20 C 0.32833(15) 0.32457(17) 0.85225(15) 0.0144(4) Uani 1 1 d . . C21 C 0.24404(15) 0.42394(16) 0.82045(15) 0.0138(4) Uani 1 1 d . . C22 C 0.22629(15) 0.48183(17) 0.71001(15) 0.0142(4) Uani 1 1 d . . C23 C 0.25053(16) 0.59546(17) 0.65408(16) 0.0179(5) Uani 1 1 d . . H23 H 0.2866 0.6326 0.6822 0.021 Uiso 1 1 calc R U C24 C 0.22259(16) 0.65436(18) 0.55830(16) 0.0189(5) Uani 1 1 d . . H24 H 0.2388 0.7318 0.5219 0.023 Uiso 1 1 calc R U C25 C 0.17101(15) 0.60190(17) 0.51428(15) 0.0154(4) Uani 1 1 d . . C26 C 0.15410(15) 0.48723(17) 0.56663(16) 0.0174(5) Uani 1 1 d . . H26 H 0.1243 0.4491 0.5352 0.021 Uiso 1 1 calc R U C27 C 0.18009(15) 0.42810(17) 0.66360(16) 0.0156(4) Uani 1 1 d . . H27 H 0.1663 0.3503 0.6988 0.019 Uiso 1 1 calc R U C28 C 0.13238(15) 0.66851(17) 0.41571(16) 0.0162(4) Uani 1 1 d . . C29 C 0.17125(16) 0.64442(17) 0.32589(16) 0.0166(4) Uani 1 1 d . . C30 C 0.27398(16) 0.63145(18) 0.30282(17) 0.0210(5) Uani 1 1 d . . H30 H 0.3184 0.6368 0.3453 0.025 Uiso 1 1 calc R U C31 C 0.31256(18) 0.61094(19) 0.21899(18) 0.0269(5) Uani 1 1 d . . H31 H 0.3831 0.6035 0.2039 0.032 Uiso 1 1 calc R U C32 C 0.24894(18) 0.60129(19) 0.15732(18) 0.0277(5) Uani 1 1 d . . H32 H 0.2753 0.5881 0.0993 0.033 Uiso 1 1 calc R U C33 C 0.14664(18) 0.6111(2) 0.18098(18) 0.0280(5) Uani 1 1 d . . H33 H 0.1023 0.6031 0.1396 0.034 Uiso 1 1 calc R U C34 C 0.10780(17) 0.63238(18) 0.26400(17) 0.0217(5) Uani 1 1 d . . H34 H 0.0371 0.6389 0.2791 0.026 Uiso 1 1 calc R U C35 C 0.06738(15) 0.74659(17) 0.41223(16) 0.0168(5) Uani 1 1 d . . C36 C 0.03476(16) 0.82769(17) 0.31542(16) 0.0173(5) Uani 1 1 d . . C37 C 0.10365(17) 0.88382(18) 0.22273(16) 0.0213(5) Uani 1 1 d . . H37 H 0.1733 0.8702 0.2207 0.026 Uiso 1 1 calc R U C38 C 0.07204(18) 0.95893(19) 0.13382(18) 0.0265(5) Uani 1 1 d . . H38 H 0.1199 0.9962 0.0712 0.032 Uiso 1 1 calc R U C39 C -0.02892(19) 0.98010(19) 0.13549(18) 0.0285(6) Uani 1 1 d . . H39 H -0.0507 1.0312 0.0740 0.034 Uiso 1 1 calc R U C40 C -0.09839(18) 0.92642(19) 0.22733(18) 0.0257(5) Uani 1 1 d . . H40 H -0.1678 0.9411 0.2289 0.031 Uiso 1 1 calc R U C41 C -0.06667(16) 0.85153(18) 0.31661(17) 0.0205(5) Uani 1 1 d . . H41 H -0.1145 0.8159 0.3795 0.025 Uiso 1 1 calc R U C42 C 0.02207(15) 0.75658(17) 0.50900(16) 0.0170(5) Uani 1 1 d . . C43 C -0.04278(17) 0.67207(18) 0.58994(16) 0.0216(5) Uani 1 1 d . . H43 H -0.0575 0.6063 0.5848 0.026 Uiso 1 1 calc R U C44 C -0.08600(18) 0.6832(2) 0.67806(18) 0.0271(5) Uani 1 1 d . . H44 H -0.1313 0.6256 0.7321 0.032 Uiso 1 1 calc R U C45 C -0.06376(18) 0.77721(19) 0.68792(17) 0.0258(5) Uani 1 1 d . . H45 H -0.0930 0.7841 0.7488 0.031 Uiso 1 1 calc R U C46 C 0.00162(17) 0.86160(19) 0.60829(18) 0.0253(5) Uani 1 1 d . . H46 H 0.0180 0.9261 0.6149 0.030 Uiso 1 1 calc R U C47 C 0.04289(17) 0.85166(18) 0.51931(17) 0.0227(5) Uani 1 1 d . . H47 H 0.0861 0.9106 0.4643 0.027 Uiso 1 1 calc R U C48 C 0.89623(19) 0.2482(2) 0.0981(2) 0.0425(7) Uani 1 1 d . . H48A H 0.9314 0.2447 0.0350 0.064 Uiso 1 1 calc R U H48B H 0.9272 0.2006 0.1575 0.064 Uiso 1 1 calc R U H48C H 0.9017 0.3244 0.0886 0.064 Uiso 1 1 calc R U C49 C 0.6504(2) 0.0985(2) 0.0022(2) 0.0463(7) Uani 1 1 d . . H49A H 0.6819 0.1477 -0.0698 0.069 Uiso 1 1 calc R U H49B H 0.6057 0.1396 0.0309 0.069 Uiso 1 1 calc R U H49C H 0.6106 0.0372 0.0033 0.069 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0177(6) 0.0247(7) 0.0215(7) -0.0116(6) 0.0047(5) -0.0020(5) O1 0.0273(10) 0.0630(13) 0.0363(11) -0.0278(10) -0.0014(8) 0.0003(9) C1 0.0236(12) 0.0240(13) 0.0362(14) -0.0174(11) -0.0015(11) 0.0068(10) N1 0.0149(9) 0.0200(10) 0.0166(9) -0.0108(8) -0.0003(7) -0.0011(7) B1 0.0165(12) 0.0198(13) 0.0211(13) -0.0136(11) 0.0007(10) -0.0019(10) F2 0.0289(7) 0.0250(7) 0.0329(8) -0.0214(6) -0.0039(6) 0.0008(6) O2 0.0617(14) 0.0283(11) 0.0632(14) -0.0124(10) -0.0266(11) 0.0046(10) C2 0.0176(11) 0.0167(11) 0.0261(12) -0.0094(10) 0.0001(9) 0.0014(9) N2 0.0158(9) 0.0156(9) 0.0207(10) -0.0103(8) 0.0003(7) 0.0014(7) B2 0.0156(12) 0.0181(12) 0.0178(12) -0.0110(10) -0.0044(10) 0.0009(10) B3 0.0181(12) 0.0196(13) 0.0209(13) -0.0143(11) -0.0001(10) 0.0029(10) C3 0.0199(12) 0.0226(12) 0.0225(12) -0.0057(10) -0.0028(9) 0.0047(10) C4 0.0166(11) 0.0219(12) 0.0196(11) -0.0082(10) -0.0001(9) -0.0025(9) B4 0.0227(13) 0.0256(14) 0.0156(13) -0.0121(11) 0.0016(10) 0.0000(11) B5 0.0221(13) 0.0239(13) 0.0171(13) -0.0133(11) -0.0036(10) 0.0004(11) C5 0.0292(13) 0.0303(13) 0.0208(12) -0.0114(11) -0.0073(10) 0.0059(11) C6 0.0148(10) 0.0187(11) 0.0163(11) -0.0101(9) 0.0021(8) -0.0015(9) B6 0.0203(13) 0.0219(13) 0.0151(12) -0.0088(11) -0.0051(10) 0.0024(10) C7 0.0128(10) 0.0151(11) 0.0183(11) -0.0087(9) 0.0022(8) -0.0031(8) B7 0.0149(12) 0.0148(12) 0.0150(12) -0.0054(10) 0.0009(9) -0.0025(9) C8 0.0141(10) 0.0154(11) 0.0171(11) -0.0099(9) 0.0024(8) -0.0009(8) B8 0.0187(12) 0.0168(12) 0.0106(12) -0.0026(10) -0.0003(10) 0.0008(10) C9 0.0162(11) 0.0157(11) 0.0217(12) -0.0087(9) -0.0005(9) -0.0008(9) B9 0.0218(13) 0.0254(14) 0.0137(12) -0.0094(11) -0.0018(10) 0.0015(11) C10 0.0199(12) 0.0267(13) 0.0263(13) -0.0135(11) -0.0053(10) 0.0079(10) B10 0.0192(13) 0.0208(13) 0.0146(12) -0.0083(11) -0.0008(10) 0.0018(10) B11 0.0176(12) 0.0213(13) 0.0156(12) -0.0104(11) 0.0018(10) 0.0014(10) C11 0.0183(11) 0.0243(12) 0.0223(12) -0.0097(10) -0.0061(9) 0.0026(9) C13 0.0272(13) 0.0418(15) 0.0216(12) -0.0189(12) -0.0051(10) 0.0048(11) C12 0.0182(11) 0.0212(12) 0.0192(11) -0.0095(10) -0.0034(9) -0.0032(9) C15 0.0199(11) 0.0155(11) 0.0194(11) -0.0094(9) -0.0009(9) -0.0010(9) C14 0.0130(10) 0.0172(11) 0.0160(11) -0.0090(9) -0.0027(8) 0.0033(8) C16 0.0173(11) 0.0154(11) 0.0156(11) -0.0054(9) -0.0005(9) -0.0002(9) C17 0.0137(10) 0.0159(11) 0.0134(10) -0.0082(9) -0.0035(8) 0.0042(8) C18 0.0160(10) 0.0146(11) 0.0166(11) -0.0081(9) -0.0031(9) 0.0005(8) C19 0.0132(10) 0.0170(11) 0.0142(10) -0.0067(9) 0.0005(8) -0.0003(8) C20 0.0136(10) 0.0159(11) 0.0133(10) -0.0067(9) -0.0012(8) 0.0014(8) C21 0.0131(10) 0.0151(10) 0.0151(10) -0.0086(9) -0.0020(8) 0.0017(8) C22 0.0126(10) 0.0168(11) 0.0143(10) -0.0085(9) -0.0015(8) 0.0034(8) C23 0.0173(11) 0.0184(11) 0.0187(11) -0.0086(9) -0.0041(9) -0.0002(9) C24 0.0189(11) 0.0148(11) 0.0192(11) -0.0049(9) -0.0014(9) 0.0003(9) C25 0.0127(10) 0.0200(11) 0.0135(10) -0.0078(9) -0.0010(8) 0.0036(9) C26 0.0181(11) 0.0201(11) 0.0187(11) -0.0123(10) -0.0052(9) 0.0041(9) C27 0.0183(11) 0.0127(10) 0.0157(11) -0.0067(9) -0.0018(9) 0.0018(8) C28 0.0143(10) 0.0164(11) 0.0151(11) -0.0046(9) -0.0023(8) -0.0010(8) C29 0.0199(11) 0.0127(10) 0.0146(11) -0.0042(9) -0.0019(9) 0.0021(9) C30 0.0190(11) 0.0243(12) 0.0180(11) -0.0076(10) -0.0036(9) 0.0032(9) C31 0.0204(12) 0.0299(13) 0.0266(13) -0.0112(11) 0.0020(10) 0.0054(10) C32 0.0359(14) 0.0273(13) 0.0216(12) -0.0143(11) 0.0009(11) 0.0029(11) C33 0.0326(14) 0.0315(14) 0.0258(13) -0.0167(11) -0.0093(11) 0.0015(11) C34 0.0184(11) 0.0241(12) 0.0236(12) -0.0118(10) -0.0032(9) 0.0015(9) C35 0.0170(11) 0.0142(11) 0.0159(11) -0.0042(9) -0.0017(9) -0.0006(9) C36 0.0207(11) 0.0158(11) 0.0164(11) -0.0082(9) -0.0034(9) 0.0016(9) C37 0.0204(12) 0.0203(12) 0.0205(12) -0.0075(10) -0.0015(9) 0.0025(9) C38 0.0340(14) 0.0223(12) 0.0175(12) -0.0050(10) -0.0010(10) 0.0013(10) C39 0.0412(15) 0.0252(13) 0.0213(12) -0.0091(11) -0.0148(11) 0.0129(11) C40 0.0243(12) 0.0290(13) 0.0282(13) -0.0145(11) -0.0108(10) 0.0105(10) C41 0.0197(11) 0.0234(12) 0.0185(11) -0.0097(10) -0.0028(9) 0.0037(9) C42 0.0164(11) 0.0189(11) 0.0146(11) -0.0054(9) -0.0059(9) 0.0064(9) C43 0.0264(12) 0.0206(12) 0.0172(11) -0.0082(10) -0.0024(9) -0.0015(10) C44 0.0292(13) 0.0282(13) 0.0193(12) -0.0082(10) 0.0009(10) -0.0031(10) C45 0.0299(13) 0.0323(14) 0.0176(12) -0.0139(11) -0.0025(10) 0.0063(11) C46 0.0296(13) 0.0225(12) 0.0284(13) -0.0157(11) -0.0049(10) 0.0040(10) C47 0.0234(12) 0.0191(12) 0.0219(12) -0.0071(10) -0.0001(10) 0.0011(9) C48 0.0297(15) 0.0454(17) 0.0510(18) -0.0239(15) 0.0037(13) 0.0018(13) C49 0.065(2) 0.0369(16) 0.0420(17) -0.0198(14) -0.0178(15) 0.0094(15) 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' B B 0.0013 0.0007 '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 C48 O1 H12 109(2) C2 C1 H1A 109.5 C2 C1 H1B 109.5 H1A C1 H1B 109.5 C2 C1 H1C 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 C12 N1 C8 108.47(17) C12 N1 B1 126.64(18) C8 N1 B1 124.83(17) F2 B1 F1 107.84(17) F2 B1 N2 111.56(18) F1 B1 N2 109.45(17) F2 B1 N1 110.78(18) F1 B1 N1 109.77(18) N2 B1 N1 107.43(17) C49 O2 H57 109.5 N2 C2 C3 108.80(19) N2 C2 C1 123.0(2) C3 C2 C1 128.1(2) C2 N2 C6 108.49(17) C2 N2 B1 125.79(18) C6 N2 B1 125.35(17) C21 B2 C20 59.19(12) C21 B2 B5 105.84(16) C20 B2 B5 105.74(16) C21 B2 B3 58.73(12) C20 B2 B3 106.28(16) B5 B2 B3 60.13(14) C21 B2 B6 106.26(16) C20 B2 B6 58.67(13) B5 B2 B6 60.04(14) B3 B2 B6 108.13(17) C21 B2 H2 123.3 C20 B2 H2 123.3 B5 B2 H2 122.6 B3 B2 H2 121.9 B6 B2 H2 122.0 C21 B3 B2 59.28(12) C21 B3 B11 58.81(13) B2 B3 B11 108.03(17) C21 B3 B4 105.72(17) B2 B3 B4 108.24(17) B11 B3 B4 60.11(14) C21 B3 B5 106.08(16) B2 B3 B5 59.89(13) B11 B3 B5 108.70(18) B4 B3 B5 60.62(14) C21 B3 H55 123.9 B2 B3 H55 121.6 B11 B3 H55 121.5 B4 B3 H55 121.9 B5 B3 H55 121.7 C4 C3 C2 108.9(2) C4 C3 H3 125.5 C2 C3 H3 125.5 C3 C4 C6 106.00(19) C3 C4 C5 124.3(2) C6 C4 C5 129.73(19) B11 B4 B3 59.98(13) B11 B4 B9 108.04(17) B3 B4 B9 107.80(17) B11 B4 B10 59.88(14) B3 B4 B10 107.70(17) B9 B4 B10 60.05(14) B11 B4 B5 107.90(17) B3 B4 B5 59.74(14) B9 B4 B5 60.08(14) B10 B4 B5 107.94(17) B11 B4 H4 121.7 B3 B4 H4 122.0 B9 B4 H4 121.7 B10 B4 H4 121.8 B5 B4 H4 121.8 B2 B5 B6 60.12(13) B2 B5 B3 59.98(13) B6 B5 B3 108.09(16) B2 B5 B9 107.64(17) B6 B5 B9 59.98(14) B3 B5 B9 107.33(17) B2 B5 B4 107.53(17) B6 B5 B4 107.77(17) B3 B5 B4 59.64(14) B9 B5 B4 59.59(14) B2 B5 H5 121.8 B6 B5 H5 121.5 B3 B5 H5 121.9 B9 B5 H5 122.1 B4 B5 H5 122.1 C4 C5 H5A 109.5 C4 C5 H5B 109.5 H5A C5 H5B 109.5 C4 C5 H5C 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 C7 C6 N2 119.70(18) C7 C6 C4 132.49(19) N2 C6 C4 107.76(17) C20 B6 B5 105.98(17) C20 B6 B2 59.17(12) B5 B6 B2 59.84(13) C20 B6 B8 58.64(13) B5 B6 B8 108.15(17) B2 B6 B8 107.45(17) C20 B6 B9 105.38(17) B5 B6 B9 60.35(14) B2 B6 B9 107.71(17) B8 B6 B9 59.81(14) C20 B6 H6 123.9 B5 B6 H6 121.8 B2 B6 H6 121.8 B8 B6 H6 121.9 B9 B6 H6 122.3 C6 C7 C8 121.55(19) C6 C7 C14 119.71(18) C8 C7 C14 118.74(18) C21 B7 C20 58.85(12) C21 B7 B10 105.64(16) C20 B7 B10 105.62(16) C21 B7 B8 105.80(16) C20 B7 B8 58.35(12) B10 B7 B8 60.38(13) C21 B7 B11 58.55(13) C20 B7 B11 105.99(16) B10 B7 B11 60.31(14) B8 B7 B11 108.45(17) C21 B7 H7 123.6 C20 B7 H7 123.7 B10 B7 H7 122.5 B8 B7 H7 122.0 B11 B7 H7 121.8 C7 C8 N1 120.20(18) C7 C8 C9 132.06(19) N1 C8 C9 107.66(17) C20 B8 B7 59.83(12) C20 B8 B9 105.80(17) B7 B8 B9 107.78(17) C20 B8 B10 106.03(17) B7 B8 B10 59.44(13) B9 B8 B10 60.20(14) C20 B8 B6 58.84(13) B7 B8 B6 108.27(17) B9 B8 B6 60.13(14) B10 B8 B6 108.29(17) C20 B8 H8 123.6 B7 B8 H8 121.5 B9 B8 H8 122.2 B10 B8 H8 122.1 B6 B8 H8 121.4 C11 C9 C8 106.14(18) C11 C9 C10 124.49(19) C8 C9 C10 129.31(19) B8 B9 B4 108.09(17) B8 B9 B10 59.96(14) B4 B9 B10 60.07(14) B8 B9 B6 60.05(13) B4 B9 B6 108.11(17) B10 B9 B6 108.03(17) B8 B9 B5 107.80(17) B4 B9 B5 60.32(14) B10 B9 B5 108.15(17) B6 B9 B5 59.68(14) B8 B9 H9 121.8 B4 B9 H9 121.5 B10 B9 H9 121.7 B6 B9 H9 121.8 B5 B9 H9 121.8 C9 C10 H10A 109.5 C9 C10 H10B 109.5 H10A C10 H10B 109.5 C9 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 B7 B10 B11 60.30(13) B7 B10 B8 60.18(13) B11 B10 B8 108.27(17) B7 B10 B4 108.18(17) B11 B10 B4 59.94(14) B8 B10 B4 107.84(17) B7 B10 B9 108.09(17) B11 B10 B9 107.95(17) B8 B10 B9 59.84(14) B4 B10 B9 59.88(14) B7 B10 H10 121.5 B11 B10 H10 121.6 B8 B10 H10 121.7 B4 B10 H10 121.8 B9 B10 H10 121.9 C21 B11 B4 105.62(17) C21 B11 B3 58.89(13) B4 B11 B3 59.90(14) C21 B11 B10 105.58(16) B4 B11 B10 60.17(14) B3 B11 B10 107.86(17) C21 B11 B7 59.39(13) B4 B11 B7 107.64(17) B3 B11 B7 107.83(17) B10 B11 B7 59.39(13) C21 B11 H56 123.8 B4 B11 H56 122.2 B3 B11 H56 121.7 B10 B11 H56 122.3 B7 B11 H56 121.8 C9 C11 C12 108.91(19) C9 C11 H11 125.5 C12 C11 H11 125.5 C12 C13 H13A 109.5 C12 C13 H13B 109.5 H13A C13 H13B 109.5 C12 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 N1 C12 C11 108.80(18) N1 C12 C13 122.96(19) C11 C12 C13 128.2(2) C16 C15 C14 120.39(19) C16 C15 H15 119.8 C14 C15 H15 119.8 C15 C14 C19 118.98(19) C15 C14 C7 120.54(18) C19 C14 C7 120.48(18) C15 C16 C17 120.81(19) C15 C16 H16 119.6 C17 C16 H16 119.6 C16 C17 C18 119.08(18) C16 C17 C20 118.67(18) C18 C17 C20 122.25(18) C19 C18 C17 119.90(19) C19 C18 H18 120.0 C17 C18 H18 120.0 C18 C19 C14 120.83(19) C18 C19 H19 119.6 C14 C19 H19 119.6 C17 C20 C21 118.03(16) C17 C20 B8 120.94(17) C21 C20 B8 109.74(15) C17 C20 B6 123.32(17) C21 C20 B6 110.03(15) B8 C20 B6 62.52(13) C17 C20 B2 119.66(16) C21 C20 B2 60.44(12) B8 C20 B2 113.00(16) B6 C20 B2 62.16(13) C17 C20 B7 115.98(16) C21 C20 B7 60.32(12) B8 C20 B7 61.83(13) B6 C20 B7 112.85(16) B2 C20 B7 111.75(16) C22 C21 C20 119.58(16) C22 C21 B3 120.38(17) C20 C21 B3 109.81(15) C22 C21 B11 121.22(17) C20 C21 B11 110.36(15) B3 C21 B11 62.30(13) C22 C21 B2 117.33(16) C20 C21 B2 60.37(12) B3 C21 B2 61.99(13) B11 C21 B2 113.08(16) C22 C21 B7 119.23(16) C20 C21 B7 60.83(12) B3 C21 B7 112.73(16) B11 C21 B7 62.06(13) B2 C21 B7 112.12(16) C27 C22 C23 118.43(18) C27 C22 C21 122.60(18) C23 C22 C21 118.82(18) C24 C23 C22 120.69(19) C24 C23 H23 119.7 C22 C23 H23 119.7 C23 C24 C25 121.0(2) C23 C24 H24 119.5 C25 C24 H24 119.5 C24 C25 C26 118.03(19) C24 C25 C28 120.08(19) C26 C25 C28 121.85(19) C27 C26 C25 121.03(19) C27 C26 H26 119.5 C25 C26 H26 119.5 C26 C27 C22 120.52(19) C26 C27 H27 119.7 C22 C27 H27 119.7 C35 C28 C29 124.43(18) C35 C28 C25 119.38(19) C29 C28 C25 116.18(17) C30 C29 C34 117.84(19) C30 C29 C28 119.83(18) C34 C29 C28 122.32(19) C31 C30 C29 121.2(2) C31 C30 H30 119.4 C29 C30 H30 119.4 C32 C31 C30 120.2(2) C32 C31 H31 119.9 C30 C31 H31 119.9 C33 C32 C31 119.2(2) C33 C32 H32 120.4 C31 C32 H32 120.4 C34 C33 C32 120.9(2) C34 C33 H33 119.6 C32 C33 H33 119.6 C33 C34 C29 120.7(2) C33 C34 H34 119.7 C29 C34 H34 119.7 C28 C35 C36 124.16(19) C28 C35 C42 121.11(18) C36 C35 C42 114.73(17) C37 C36 C41 118.20(19) C37 C36 C35 121.76(19) C41 C36 C35 120.02(19) C38 C37 C36 120.9(2) C38 C37 H37 119.5 C36 C37 H37 119.5 C37 C38 C39 120.3(2) C37 C38 H38 119.9 C39 C38 H38 119.9 C38 C39 C40 119.7(2) C38 C39 H39 120.2 C40 C39 H39 120.2 C41 C40 C39 120.1(2) C41 C40 H40 120.0 C39 C40 H40 120.0 C40 C41 C36 120.8(2) C40 C41 H41 119.6 C36 C41 H41 119.6 C43 C42 C47 118.4(2) C43 C42 C35 120.98(19) C47 C42 C35 120.62(19) C44 C43 C42 120.5(2) C44 C43 H43 119.8 C42 C43 H43 119.8 C45 C44 C43 120.6(2) C45 C44 H44 119.7 C43 C44 H44 119.7 C44 C45 C46 119.5(2) C44 C45 H45 120.2 C46 C45 H45 120.2 C47 C46 C45 119.9(2) C47 C46 H46 120.0 C45 C46 H46 120.0 C46 C47 C42 121.1(2) C46 C47 H47 119.5 C42 C47 H47 119.5 O1 C48 H48A 109.5 O1 C48 H48B 109.5 H48A C48 H48B 109.5 O1 C48 H48C 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 O2 C49 H49A 109.5 O2 C49 H49B 109.5 H49A C49 H49B 109.5 O2 C49 H49C 109.5 H49A C49 H49C 109.5 H49B C49 H49C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance F1 B1 1.412(3) O1 C48 1.405(3) O1 H12 1.03(4) C1 C2 1.490(3) C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 N1 C12 1.351(3) N1 C8 1.401(3) N1 B1 1.541(3) B1 F2 1.385(3) B1 N2 1.534(3) O2 C49 1.400(3) O2 H57 0.8400 C2 N2 1.353(3) C2 C3 1.400(3) N2 C6 1.400(3) B2 C21 1.728(3) B2 C20 1.727(3) B2 B5 1.773(3) B2 B3 1.775(3) B2 B6 1.778(3) B2 H2 1.1200 B3 C21 1.718(3) B3 B11 1.777(3) B3 B4 1.775(3) B3 B5 1.777(3) B3 H55 1.1200 C3 C4 1.386(3) C3 H3 0.9500 C4 C6 1.430(3) C4 C5 1.499(3) B4 B11 1.779(3) B4 B9 1.780(4) B4 B10 1.783(4) B4 B5 1.793(4) B4 H4 1.1200 B5 B6 1.777(3) B5 B9 1.789(4) B5 H5 1.1200 C5 H5A 0.9800 C5 H5B 0.9800 C5 H5C 0.9800 C6 C7 1.396(3) B6 C20 1.717(3) B6 B8 1.780(3) B6 B9 1.782(3) B6 H6 1.1200 C7 C8 1.400(3) C7 C14 1.491(3) B7 C21 1.732(3) B7 C20 1.740(3) B7 B10 1.761(3) B7 B8 1.775(3) B7 B11 1.778(3) B7 H7 1.1200 C8 C9 1.427(3) B8 C20 1.714(3) B8 B9 1.776(3) B8 B10 1.778(3) B8 H8 1.1200 C9 C11 1.382(3) C9 C10 1.501(3) B9 B10 1.783(3) B9 H9 1.1200 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 B10 B11 1.778(3) B10 H10 1.1200 B11 C21 1.716(3) B11 H56 1.1200 C11 C12 1.400(3) C11 H11 0.9500 C13 C12 1.491(3) C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C15 C16 1.382(3) C15 C14 1.392(3) C15 H15 0.9500 C14 C19 1.393(3) C16 C17 1.392(3) C16 H16 0.9500 C17 C18 1.398(3) C17 C20 1.501(3) C18 C19 1.388(3) C18 H18 0.9500 C19 H19 0.9500 C20 C21 1.706(3) C21 C22 1.505(3) C22 C27 1.393(3) C22 C23 1.396(3) C23 C24 1.381(3) C23 H23 0.9500 C24 C25 1.393(3) C24 H24 0.9500 C25 C26 1.395(3) C25 C28 1.496(3) C26 C27 1.384(3) C26 H26 0.9500 C27 H27 0.9500 C28 C35 1.355(3) C28 C29 1.493(3) C29 C30 1.392(3) C29 C34 1.393(3) C30 C31 1.385(3) C30 H30 0.9500 C31 C32 1.380(3) C31 H31 0.9500 C32 C33 1.379(3) C32 H32 0.9500 C33 C34 1.381(3) C33 H33 0.9500 C34 H34 0.9500 C35 C36 1.489(3) C35 C42 1.500(3) C36 C37 1.394(3) C36 C41 1.396(3) C37 C38 1.380(3) C37 H37 0.9500 C38 C39 1.381(3) C38 H38 0.9500 C39 C40 1.386(3) C39 H39 0.9500 C40 C41 1.383(3) C40 H40 0.9500 C41 H41 0.9500 C42 C43 1.392(3) C42 C47 1.394(3) C43 C44 1.387(3) C43 H43 0.9500 C44 C45 1.381(3) C44 H44 0.9500 C45 C46 1.388(3) C45 H45 0.9500 C46 C47 1.383(3) C46 H46 0.9500 C47 H47 0.9500 C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 C49 H49A 0.9800 C49 H49B 0.9800 C49 H49C 0.9800