#------------------------------------------------------------------------------ #$Date: 2019-11-17 15:41:23 +0200 (Sun, 17 Nov 2019) $ #$Revision: 230948 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/01/7230135.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_7230135 loop_ _publ_author_name 'Filatov, Mikhail A.' 'Karuthedath, Safakath' 'Polestshuk, Pavel M.' 'Callaghan, Susan' 'Flanagan, Keith J.' 'Telitchko, Maxime' 'Wiesner, Thomas' 'Laquai, Fr\'ed\'eric' 'Senge, Mathias O.' _publ_section_title ; Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors. ; _journal_issue 12 _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_page_first 8016 _journal_page_last 8031 _journal_paper_doi 10.1039/c7cp08472b _journal_volume 20 _journal_year 2018 _chemical_formula_moiety 'C31 H23 B F2 N2' _chemical_formula_sum 'C31 H23 B F2 N2' _chemical_formula_weight 472.32 _chemical_name_systematic 3,5-Dimethyl-8-(10-phenylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene _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 geom _audit_creation_date 2017-10-08 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2017-11-12 deposited with the CCDC. 2018-02-12 downloaded from the CCDC. ; _cell_angle_alpha 87.62(3) _cell_angle_beta 77.07(3) _cell_angle_gamma 68.24(3) _cell_formula_units_Z 2 _cell_length_a 8.9484(18) _cell_length_b 9.6443(19) _cell_length_c 17.849(4) _cell_measurement_reflns_used 5865 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.93 _cell_measurement_theta_min 2.28 _cell_volume 1392.9(6) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'APEX 3 (Bruker, 2016) ' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.01 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'Kappa diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0934 _diffrn_reflns_av_unetI/netI 0.0758 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 37805 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.168 _diffrn_reflns_theta_min 1.172 _diffrn_source 'standard sealed X-ray tube' _diffrn_source_type 'Siemens, KFF Mo 2K -90 C' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.6680 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0613 before and 0.0517 after correction. The Ratio of minimum to maximum transmission is 0.8963. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.126 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 492 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.222 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 327 _refine_ls_number_reflns 5542 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.1163 _refine_ls_R_factor_gt 0.0563 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1156 _refine_ls_wR_factor_ref 0.1348 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3081 _reflns_number_total 5542 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7cp08472b2.cif _cod_data_source_block kjf160a_sq_sq _cod_depositor_comments 'Adding full bibliography for 7230130--7230136.cif.' _cod_database_code 7230135 _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_max 0.999 _shelx_estimated_absorpt_t_min 0.987 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34) 2.b Idealised Me refined as rotating group: C35(H35A,H35B,H35C), C36(H36A,H36B,H36C) ; _shelx_res_file ; kjf160a_sq_sq.res created by SHELXL-2014/7 TITL kjf160a_a.res in P-1 REM Old TITL kjf160a in P-1 REM SHELXT solution in P-1 REM R1 0.255, Rweak 0.038, Alpha 0.088, Orientation as input REM Formula found by SHELXT: C33 B N3 F4 CELL 0.71073 8.9484 9.6443 17.8493 87.625 77.066 68.237 ZERR 2 0.0018 0.0019 0.0036 0.03 0.03 0.03 LATT 1 SFAC C H B F N UNIT 62 46 2 4 4 L.S. 5 0 63 PLAN 20 SIZE 0.02 0.09 0.18 TEMP -173.14 BOND $H list 4 HTAB CONF WPDB ABIN fmap 2 acta REM REM REM WGHT 0.063400 FVAR 0.67005 F13 4 0.302149 0.595009 1.013531 11.00000 0.05436 0.07248 = 0.03339 -0.02307 0.01653 -0.03318 F14 4 0.155159 0.595695 0.925058 11.00000 0.02048 0.06053 = 0.09589 -0.02381 -0.00495 -0.00929 N10 5 0.404387 0.644874 0.883184 11.00000 0.02271 0.03877 = 0.02968 -0.00983 -0.00571 -0.00391 N11 5 0.413943 0.390083 0.918803 11.00000 0.02014 0.04823 = 0.02285 -0.00579 -0.00065 -0.01416 C1 1 0.584377 0.694625 0.784150 11.00000 0.03924 0.03917 = 0.02982 -0.00132 -0.00770 -0.01280 AFIX 43 H1 2 0.673144 0.682330 0.740979 11.00000 -1.20000 AFIX 0 C2 1 0.474163 0.827948 0.820935 11.00000 0.05320 0.03063 = 0.03598 -0.00410 -0.01091 -0.00744 AFIX 43 H2 2 0.472800 0.924773 0.807703 11.00000 -1.20000 AFIX 0 C3 1 0.363778 0.794530 0.881783 11.00000 0.03287 0.04063 = 0.03413 -0.01066 -0.00993 -0.00236 C5 1 0.386383 0.273868 0.956175 11.00000 0.02535 0.05649 = 0.02636 -0.00032 -0.00510 -0.01927 C6 1 0.501472 0.139407 0.918224 11.00000 0.03468 0.04734 = 0.02786 0.00448 -0.00726 -0.01871 AFIX 43 H6 2 0.508721 0.041564 0.932603 11.00000 -1.20000 AFIX 0 C7 1 0.601646 0.174820 0.856589 11.00000 0.02829 0.04070 = 0.02442 -0.00195 -0.00538 -0.01088 AFIX 43 H7 2 0.690776 0.106047 0.820592 11.00000 -1.20000 AFIX 0 C8 1 0.609972 0.425107 0.808829 11.00000 0.01859 0.03927 = 0.02336 -0.00094 -0.00737 -0.00954 C9 1 0.540496 0.579303 0.822785 11.00000 0.02338 0.03688 = 0.02307 -0.00705 -0.00303 -0.00577 C12 1 0.548087 0.331703 0.856505 11.00000 0.01918 0.04296 = 0.01927 -0.00485 -0.00250 -0.01038 C15 1 0.750419 0.360656 0.740554 11.00000 0.02255 0.02584 = 0.02198 -0.00343 -0.00081 -0.00626 C16 1 0.914098 0.318114 0.747929 11.00000 0.02123 0.02967 = 0.02305 -0.00013 -0.00390 -0.00821 C17 1 0.954010 0.326979 0.820291 11.00000 0.02335 0.05030 = 0.02502 -0.00156 -0.00228 -0.01271 AFIX 43 H17 2 0.867987 0.361059 0.865260 11.00000 -1.20000 AFIX 0 C18 1 1.113641 0.287206 0.825510 11.00000 0.03421 0.06238 = 0.02500 0.00171 -0.00951 -0.01957 AFIX 43 H18 2 1.137711 0.295984 0.873901 11.00000 -1.20000 AFIX 0 C19 1 1.245160 0.232604 0.759457 11.00000 0.02325 0.05125 = 0.03224 0.00612 -0.00871 -0.01094 AFIX 43 H19 2 1.356288 0.202833 0.764206 11.00000 -1.20000 AFIX 0 C20 1 1.212275 0.222964 0.689778 11.00000 0.01975 0.03752 = 0.03226 0.00203 -0.00002 -0.00747 AFIX 43 H20 2 1.301268 0.186857 0.646085 11.00000 -1.20000 AFIX 0 C21 1 1.046317 0.265999 0.680518 11.00000 0.02175 0.02789 = 0.02715 0.00210 -0.00357 -0.00790 C22 1 1.010993 0.260096 0.607879 11.00000 0.02491 0.02276 = 0.02408 -0.00260 -0.00193 -0.00727 C23 1 0.846558 0.299753 0.601578 11.00000 0.02528 0.02413 = 0.02213 -0.00056 -0.00294 -0.00788 C24 1 0.805323 0.292766 0.529030 11.00000 0.02804 0.03223 = 0.02268 -0.00324 -0.00067 -0.00928 AFIX 43 H24 2 0.891252 0.260412 0.483928 11.00000 -1.20000 AFIX 0 C25 1 0.646591 0.331267 0.523368 11.00000 0.03770 0.03603 = 0.02637 -0.00057 -0.01050 -0.01326 AFIX 43 H25 2 0.622544 0.325673 0.474624 11.00000 -1.20000 AFIX 0 C26 1 0.515926 0.379973 0.590005 11.00000 0.02541 0.03385 = 0.03481 -0.00084 -0.01071 -0.00960 AFIX 43 H26 2 0.405056 0.406077 0.585544 11.00000 -1.20000 AFIX 0 C27 1 0.548192 0.389525 0.660023 11.00000 0.02221 0.02911 = 0.02679 -0.00235 -0.00344 -0.00671 AFIX 43 H27 2 0.459308 0.423134 0.703920 11.00000 -1.20000 AFIX 0 C28 1 0.713776 0.349810 0.668709 11.00000 0.02402 0.02394 = 0.02456 0.00070 -0.00362 -0.00873 C29 1 1.147610 0.216532 0.537096 11.00000 0.02135 0.03070 = 0.02044 -0.00092 -0.00209 -0.00432 C30 1 1.220889 0.070024 0.507278 11.00000 0.05499 0.03076 = 0.04201 -0.00247 0.01964 -0.00955 AFIX 43 H30 2 1.184632 -0.004537 0.532229 11.00000 -1.20000 AFIX 0 C31 1 1.346969 0.031733 0.441149 11.00000 0.06651 0.03215 = 0.05023 -0.00764 0.03034 -0.00359 AFIX 43 H31 2 1.396738 -0.068996 0.421508 11.00000 -1.20000 AFIX 0 C32 1 1.400385 0.138527 0.403845 11.00000 0.03966 0.04163 = 0.03081 0.00193 0.00991 -0.00823 AFIX 43 H32 2 1.486620 0.111844 0.358704 11.00000 -1.20000 AFIX 0 C33 1 1.327558 0.284302 0.432633 11.00000 0.02814 0.03656 = 0.02753 0.00253 -0.00427 -0.01236 AFIX 43 H33 2 1.363873 0.358562 0.407336 11.00000 -1.20000 AFIX 0 C34 1 1.201658 0.323040 0.498281 11.00000 0.02530 0.02971 = 0.02492 -0.00480 -0.00034 -0.00813 AFIX 43 H34 2 1.151321 0.424272 0.517125 11.00000 -1.20000 AFIX 0 C35 1 0.219610 0.902568 0.937648 11.00000 0.03979 0.05052 = 0.05267 -0.02370 -0.00411 -0.00059 AFIX 137 H35A 2 0.121161 0.879182 0.939717 11.00000 -1.50000 H35B 2 0.199649 1.004626 0.920790 11.00000 -1.50000 H35C 2 0.243991 0.894360 0.988874 11.00000 -1.50000 AFIX 0 C36 1 0.252106 0.295271 1.026758 11.00000 0.03715 0.07065 = 0.02604 0.00048 0.00065 -0.02426 AFIX 137 H36A 2 0.284198 0.325007 1.070699 11.00000 -1.50000 H36B 2 0.234028 0.201423 1.036999 11.00000 -1.50000 H36C 2 0.150043 0.373416 1.018861 11.00000 -1.50000 AFIX 0 B4 3 0.313523 0.558733 0.937913 11.00000 0.01832 0.05434 = 0.03668 -0.01882 0.00387 -0.01389 HKLF 4 REM kjf160a_a.res in P-1 REM R1 = 0.0563 for 3081 Fo > 4sig(Fo) and 0.1163 for all 5542 data REM 327 parameters refined using 0 restraints END WGHT 0.0634 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z+2 HTAB C36 F14_$1 REM Highest difference peak 0.222, deepest hole -0.238, 1-sigma level 0.047 Q1 1 0.0627 0.6113 0.6858 11.00000 0.05 0.22 Q2 1 0.8985 -0.0829 0.6793 11.00000 0.05 0.21 Q3 1 0.1965 0.8390 0.9921 11.00000 0.05 0.20 Q4 1 1.2375 0.2349 0.8660 11.00000 0.05 0.19 Q5 1 1.2850 -0.0769 0.3870 11.00000 0.05 0.18 Q6 1 0.2603 1.0711 0.9406 11.00000 0.05 0.17 Q7 1 0.4465 0.4986 1.0133 11.00000 0.05 0.17 Q8 1 0.0912 0.9976 1.0385 11.00000 0.05 0.16 Q9 1 0.1978 0.9595 1.0856 11.00000 0.05 0.16 Q10 1 1.4026 0.1135 0.3381 11.00000 0.05 0.16 Q11 1 1.2440 0.3206 0.3590 11.00000 0.05 0.16 Q12 1 1.4270 -0.1772 0.3749 11.00000 0.05 0.16 Q13 1 1.7754 0.2036 0.2782 11.00000 0.05 0.16 Q14 1 0.8621 0.1381 0.7845 11.00000 0.05 0.16 Q15 1 0.9568 0.1221 0.4659 11.00000 0.05 0.16 Q16 1 0.0616 0.2846 1.0145 11.00000 0.05 0.15 Q17 1 0.2121 0.4243 1.0583 11.00000 0.05 0.15 Q18 1 0.1040 0.9317 0.9070 11.00000 0.05 0.15 Q19 1 1.2027 0.4333 0.5420 11.00000 0.05 0.15 Q20 1 1.0832 0.2657 0.4588 11.00000 0.05 0.15 ; _shelx_res_checksum 3702 _shelx_hkl_file ; -1 0 0 61.09 4.20 -1 0 0 64.89 5.20 -1 0 0 68.59 3.90 -1 0 0 75.29 7.00 -1 0 0 67.69 5.50 -1 0 0 69.59 5.30 -1 0 0 70.69 5.30 -1 0 0 77.69 7.00 -1 0 0 60.49 5.70 1 0 0 65.89 6.20 1 0 0 68.49 3.90 1 0 0 66.19 5.10 1 0 0 62.29 4.30 1 0 0 73.39 6.60 1 0 0 66.09 5.90 1 0 0 61.29 7.20 1 0 0 67.09 5.30 -2 0 0 16.60 7.50 -2 0 0 13.10 5.00 -2 0 0 9.00 6.20 -2 0 0 10.70 8.90 -2 0 0 7.50 6.40 -2 0 0 14.20 6.70 -2 0 0 20.50 7.80 -2 0 0 -0.10 7.60 2 0 0 6.60 4.00 2 0 0 9.60 5.30 2 0 0 23.40 7.70 2 0 0 11.20 5.60 2 0 0 18.10 6.50 2 0 0 5.00 7.90 2 0 0 13.60 9.00 2 0 0 3.80 8.40 2 0 0 10.40 7.30 -3 0 0 50.69 6.60 -3 0 0 65.19 6.20 -3 0 0 74.69 9.60 -3 0 0 53.99 8.30 -3 0 0 71.09 9.60 -3 0 0 44.50 10.40 -3 0 0 51.69 10.40 3 0 0 61.19 8.50 3 0 0 54.29 6.50 3 0 0 47.20 9.70 3 0 0 65.29 7.60 3 0 0 58.89 8.00 3 0 0 65.89 8.60 3 0 0 71.59 7.00 3 0 0 71.79 10.20 -4 0 0 0.40 8.40 -4 0 0 15.30 4.70 -4 0 0 11.40 7.90 -4 0 0 16.40 7.20 -4 0 0 4.90 10.40 4 0 0 8.70 7.30 4 0 0 4.60 10.10 4 0 0 5.70 7.90 4 0 0 8.60 4.70 4 0 0 16.60 7.10 4 0 0 11.20 5.50 4 0 0 11.60 11.10 4 0 0 -4.00 6.60 -5 0 0 78.69 10.20 -5 0 0 90.49 8.70 -5 0 0 96.49 12.50 -5 0 0 86.29 11.30 -5 0 0 78.69 6.10 5 0 0 70.59 9.70 5 0 0 78.99 9.90 5 0 0 79.79 8.20 5 0 0 87.59 12.10 5 0 0 88.99 8.60 5 0 0 84.89 11.50 -6 0 0 95.59 6.00 -6 0 0 92.59 14.20 -6 0 0 93.49 13.00 -6 0 0 104.49 11.40 -6 0 0 109.99 11.80 -6 0 0 84.59 8.20 6 0 0 94.99 11.00 6 0 0 72.59 13.00 6 0 0 90.39 13.20 6 0 0 130.99 11.30 6 0 0 77.59 9.50 6 0 0 104.29 14.60 -7 0 0 17.90 13.00 -7 0 0 7.20 8.90 -7 0 0 23.70 14.10 -7 0 0 19.60 14.60 7 0 0 30.00 13.60 7 0 0 20.00 8.60 7 0 0 13.50 9.20 7 0 0 19.20 13.60 -8 0 0 -3.10 12.50 -8 0 0 -12.60 14.10 -8 0 0 10.60 15.70 8 0 0 -17.10 14.70 8 0 0 28.70 11.60 8 0 0 22.10 14.80 -9 0 0 1.30 15.90 -9 0 0 20.00 14.00 -9 0 0 -14.00 16.80 9 0 0 12.90 16.60 9 0 0 0.10 11.30 -10 0 0 -6.00 16.70 -10 0 0 -12.60 18.40 -10 0 0 26.50 15.10 10 0 0 -6.50 17.20 10 0 0 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18 -1.76 0.00 -3 2 18 -2.35 0.00 -2 2 18 -3.33 0.00 -1 2 18 -1.31 0.00 0 2 18 2.12 0.00 1 2 18 3.61 0.00 2 2 18 2.30 0.00 3 2 18 -0.40 0.00 4 2 18 -0.92 0.00 5 2 18 -0.19 0.00 6 2 18 0.03 0.00 7 2 18 1.30 0.00 8 2 18 0.65 0.00 -2 3 18 1.97 0.00 -1 3 18 3.80 0.00 0 3 18 4.47 0.00 1 3 18 3.84 0.00 2 3 18 1.57 0.00 3 3 18 -1.88 0.00 4 3 18 -4.80 0.00 5 3 18 -3.93 0.00 6 3 18 -1.44 0.00 7 3 18 1.41 0.00 8 3 18 2.88 0.00 -1 4 18 0.89 0.00 0 4 18 1.21 0.00 1 4 18 1.28 0.00 2 4 18 1.22 0.00 3 4 18 0.20 0.00 4 4 18 -0.97 0.00 5 4 18 -1.09 0.00 6 4 18 0.20 0.00 7 4 18 0.78 0.00 8 4 18 1.48 0.00 0 5 18 -0.97 0.00 1 5 18 -3.15 0.00 2 5 18 -4.00 0.00 3 5 18 -2.87 0.00 4 5 18 -1.63 0.00 5 5 18 -1.01 0.00 6 5 18 -0.23 0.00 7 5 18 0.35 0.00 1 6 18 -0.16 0.00 2 6 18 -1.04 0.00 3 6 18 -1.06 0.00 4 6 18 0.05 0.00 5 6 18 0.12 0.00 6 6 18 -1.18 0.00 7 6 18 -1.33 0.00 3 7 18 0.42 0.00 4 7 18 0.19 0.00 5 7 18 0.21 0.00 6 7 18 0.54 0.00 -2 -5 19 -1.79 0.00 -1 -5 19 -2.09 0.00 0 -5 19 -0.98 0.00 1 -5 19 1.00 0.00 2 -5 19 1.14 0.00 -2 -4 19 -1.46 0.00 -1 -4 19 -1.44 0.00 0 -4 19 -1.32 0.00 1 -4 19 -0.20 0.00 2 -4 19 1.70 0.00 3 -4 19 0.98 0.00 4 -4 19 -0.54 0.00 -3 -3 19 0.40 0.00 -2 -3 19 0.06 0.00 -1 -3 19 0.75 0.00 0 -3 19 1.52 0.00 1 -3 19 0.92 0.00 2 -3 19 0.09 0.00 3 -3 19 -0.67 0.00 4 -3 19 -1.63 0.00 5 -3 19 -1.35 0.00 -3 -2 19 -1.44 0.00 -2 -2 19 -0.68 0.00 -1 -2 19 0.91 0.00 0 -2 19 2.90 0.00 1 -2 19 3.24 0.00 2 -2 19 1.84 0.00 3 -2 19 0.64 0.00 4 -2 19 0.20 0.00 5 -2 19 -0.40 0.00 6 -2 19 -1.51 0.00 -3 -1 19 -0.11 0.00 -2 -1 19 -0.01 0.00 -1 -1 19 -0.50 0.00 0 -1 19 -0.08 0.00 1 -1 19 0.05 0.00 2 -1 19 -1.39 0.00 3 -1 19 -2.04 0.00 4 -1 19 -1.19 0.00 5 -1 19 -0.22 0.00 6 -1 19 -0.05 0.00 -3 0 19 0.22 0.00 -2 0 19 2.10 0.00 -1 0 19 4.24 0.00 0 0 19 3.88 0.00 1 0 19 1.59 0.00 2 0 19 -1.79 0.00 3 0 19 -3.69 0.00 4 0 19 -2.48 0.00 5 0 19 -1.94 0.00 6 0 19 -1.58 0.00 7 0 19 -0.72 0.00 -2 1 19 -1.33 0.00 -1 1 19 0.24 0.00 0 1 19 1.28 0.00 1 1 19 0.34 0.00 2 1 19 -1.18 0.00 3 1 19 -2.59 0.00 4 1 19 -1.49 0.00 5 1 19 0.51 0.00 6 1 19 0.47 0.00 7 1 19 1.11 0.00 -2 2 19 3.00 0.00 -1 2 19 2.59 0.00 0 2 19 0.56 0.00 1 2 19 -1.41 0.00 2 2 19 -1.81 0.00 3 2 19 -1.73 0.00 4 2 19 -2.64 0.00 5 2 19 -1.39 0.00 6 2 19 0.27 0.00 7 2 19 1.11 0.00 -1 3 19 1.22 0.00 0 3 19 -0.26 0.00 1 3 19 -1.54 0.00 2 3 19 -0.96 0.00 3 3 19 0.98 0.00 4 3 19 1.65 0.00 5 3 19 0.42 0.00 6 3 19 0.43 0.00 7 3 19 0.07 0.00 0 4 19 -2.27 0.00 1 4 19 -3.69 0.00 2 4 19 -3.27 0.00 3 4 19 -1.20 0.00 4 4 19 1.24 0.00 5 4 19 2.06 0.00 6 4 19 1.19 0.00 7 4 19 0.03 0.00 1 5 19 -0.16 0.00 2 5 19 -0.45 0.00 3 5 19 0.03 0.00 4 5 19 0.56 0.00 5 5 19 0.37 0.00 6 5 19 -0.64 0.00 7 5 19 -0.97 0.00 2 6 19 2.16 0.00 3 6 19 2.45 0.00 4 6 19 1.93 0.00 5 6 19 1.74 0.00 6 6 19 1.44 0.00 -1 -4 20 1.37 0.00 0 -4 20 1.97 0.00 1 -4 20 0.76 0.00 2 -4 20 -0.77 0.00 -2 -3 20 0.14 0.00 -1 -3 20 0.76 0.00 0 -3 20 1.95 0.00 1 -3 20 2.01 0.00 2 -3 20 0.16 0.00 3 -3 20 -0.47 0.00 4 -3 20 0.43 0.00 -2 -2 20 -0.57 0.00 -1 -2 20 -1.21 0.00 0 -2 20 -1.22 0.00 1 -2 20 -0.78 0.00 2 -2 20 -1.20 0.00 3 -2 20 -0.85 0.00 4 -2 20 0.87 0.00 5 -2 20 1.44 0.00 -2 -1 20 0.88 0.00 -1 -1 20 0.91 0.00 0 -1 20 -0.62 0.00 1 -1 20 -1.96 0.00 2 -1 20 -2.52 0.00 3 -1 20 -2.26 0.00 4 -1 20 -0.75 0.00 5 -1 20 -0.14 0.00 -2 0 20 -2.01 0.00 -1 0 20 -1.60 0.00 0 0 20 -1.40 0.00 1 0 20 -2.00 0.00 2 0 20 -1.49 0.00 3 0 20 -0.58 0.00 4 0 20 0.27 0.00 5 0 20 1.09 0.00 6 0 20 0.72 0.00 -1 1 20 -1.65 0.00 0 1 20 -3.12 0.00 1 1 20 -2.73 0.00 2 1 20 -0.49 0.00 3 1 20 1.75 0.00 4 1 20 0.96 0.00 5 1 20 0.44 0.00 6 1 20 1.00 0.00 -1 2 20 0.10 0.00 0 2 20 -1.09 0.00 1 2 20 -0.94 0.00 2 2 20 0.65 0.00 3 2 20 2.93 0.00 4 2 20 2.97 0.00 5 2 20 0.14 0.00 6 2 20 -0.40 0.00 0 3 20 -1.75 0.00 1 3 20 -1.14 0.00 2 3 20 -0.35 0.00 3 3 20 0.45 0.00 4 3 20 2.29 0.00 5 3 20 2.48 0.00 6 3 20 0.52 0.00 1 4 20 0.97 0.00 2 4 20 0.65 0.00 3 4 20 -0.34 0.00 4 4 20 -1.20 0.00 5 4 20 -0.77 0.00 6 4 20 -0.81 0.00 2 5 20 2.31 0.00 3 5 20 2.13 0.00 4 5 20 1.89 0.00 5 5 20 1.35 0.00 0 -3 21 -1.43 0.00 1 -3 21 -1.17 0.00 2 -3 21 -0.34 0.00 0 -2 21 -0.89 0.00 1 -2 21 -1.73 0.00 2 -2 21 -0.87 0.00 3 -2 21 -0.09 0.00 -1 -1 21 -0.22 0.00 0 -1 21 -0.12 0.00 1 -1 21 -0.72 0.00 2 -1 21 -0.12 0.00 3 -1 21 0.71 0.00 4 -1 21 0.13 0.00 0 0 21 -1.25 0.00 1 0 21 0.29 0.00 2 0 21 1.92 0.00 3 0 21 2.79 0.00 4 0 21 1.25 0.00 5 0 21 0.06 0.00 0 1 21 0.65 0.00 1 1 21 1.49 0.00 2 1 21 2.33 0.00 3 1 21 2.41 0.00 4 1 21 1.47 0.00 5 1 21 -0.62 0.00 0 2 21 0.26 0.00 1 2 21 1.17 0.00 2 2 21 1.03 0.00 3 2 21 -0.13 0.00 4 2 21 0.45 0.00 5 2 21 1.08 0.00 1 3 21 0.87 0.00 2 3 21 0.24 0.00 3 3 21 -1.60 0.00 4 3 21 -2.92 0.00 5 3 21 -1.13 0.00 3 4 21 1.06 0.00 4 4 21 0.69 0.00 2 0 22 1.10 0.00 3 0 22 0.56 0.00 2 1 22 -0.67 0.00 3 1 22 -1.57 0.00 9 10 0 0.36 0.00 -10 0 1 -0.51 0.00 11 4 1 -0.41 0.00 11 5 1 0.56 0.00 9 10 1 -0.09 0.00 5 -8 2 -1.72 0.00 6 -7 2 -2.45 0.00 -9 2 2 1.42 0.00 11 4 2 1.97 0.00 11 5 2 1.27 0.00 -2 10 2 -1.22 0.00 0 11 2 -0.39 0.00 8 11 2 0.19 0.00 -7 -11 3 -0.88 0.00 5 -8 3 -0.67 0.00 6 -7 3 2.43 0.00 9 -3 3 0.25 0.00 -10 -1 3 1.47 0.00 11 3 3 0.87 0.00 11 6 3 -1.64 0.00 10 9 3 -0.82 0.00 0 11 3 1.60 0.00 8 11 3 -1.41 0.00 0 -11 4 0.89 0.00 -9 -9 4 -0.80 0.00 5 -8 4 1.97 0.00 6 -7 4 1.29 0.00 9 -3 4 0.00 0.00 -10 -2 4 2.36 0.00 10 -1 4 -0.81 0.00 11 3 4 -1.63 0.00 11 6 4 1.58 0.00 -3 9 4 1.03 0.00 10 9 4 0.33 0.00 8 11 4 0.45 0.00 0 -11 5 -0.96 0.00 2 -10 5 -0.56 0.00 6 -7 5 -2.15 0.00 -10 -5 5 0.83 0.00 -10 -4 5 -0.81 0.00 -10 -3 5 1.52 0.00 9 -3 5 -0.60 0.00 10 -1 5 -0.32 0.00 -8 3 5 2.22 0.00 -6 6 5 -0.81 0.00 11 6 5 1.07 0.00 -4 8 5 1.80 0.00 10 9 5 0.58 0.00 2 -10 6 0.23 0.00 -9 -8 6 -0.67 0.00 9 -3 6 0.01 0.00 10 -1 6 0.56 0.00 11 3 6 1.36 0.00 11 6 6 -1.95 0.00 -1 10 6 -0.23 0.00 9 10 6 1.08 0.00 1 11 6 0.08 0.00 -5 -11 7 0.17 0.00 -1 -11 7 1.56 0.00 -7 -10 7 -0.17 0.00 -8 -9 7 0.30 0.00 -8 2 7 -2.55 0.00 11 3 7 -1.77 0.00 11 6 7 0.01 0.00 9 10 7 -1.19 0.00 -3 -11 8 -1.18 0.00 -2 -11 8 -1.02 0.00 -9 -6 8 -0.21 0.00 11 3 8 0.01 0.00 11 4 8 0.57 0.00 -6 5 8 0.75 0.00 11 5 8 0.44 0.00 -2 9 8 1.01 0.00 2 11 8 -0.27 0.00 7 11 8 -0.85 0.00 1 -10 9 -0.40 0.00 3 -9 9 -0.95 0.00 -7 3 9 -1.34 0.00 -4 7 9 0.33 0.00 3 11 9 1.71 0.00 -5 -10 10 0.65 0.00 -8 -7 10 -0.53 0.00 8 -4 10 -0.40 0.00 -8 0 10 -2.06 0.00 -6 4 10 1.77 0.00 10 8 10 -1.11 0.00 -4 -10 11 0.61 0.00 -6 -9 11 -0.36 0.00 7 -5 11 0.45 0.00 9 -2 11 0.55 0.00 -5 5 11 -1.80 0.00 -2 8 11 0.71 0.00 9 9 11 0.67 0.00 -7 -7 12 -0.88 0.00 10 7 12 0.50 0.00 0 9 12 -0.31 0.00 7 10 12 -0.95 0.00 -4 -9 13 0.35 0.00 3 -8 13 -0.39 0.00 -6 2 13 0.60 0.00 10 6 13 0.33 0.00 -1 8 13 0.52 0.00 9 8 13 0.43 0.00 8 9 13 0.43 0.00 4 10 13 -0.32 0.00 5 10 13 -1.33 0.00 -2 -9 14 -0.64 0.00 -1 -9 14 -1.23 0.00 4 -7 14 0.09 0.00 -6 1 14 2.99 0.00 -5 3 14 0.65 0.00 10 3 14 -1.43 0.00 10 4 14 -1.77 0.00 -5 -7 15 -1.11 0.00 -6 -5 15 1.17 0.00 9 0 15 -0.29 0.00 -1 7 15 -1.34 0.00 8 8 15 -0.85 0.00 3 9 15 0.55 0.00 6 9 15 0.28 0.00 -1 -8 16 0.19 0.00 -4 -7 16 -0.59 0.00 -5 1 16 -1.72 0.00 9 1 16 1.08 0.00 -4 3 16 0.89 0.00 -4 -6 17 -0.30 0.00 -5 -4 17 -0.20 0.00 -5 -1 17 2.06 0.00 4 -5 18 0.51 0.00 -4 -4 18 -0.72 0.00 6 -3 18 1.57 0.00 -4 0 18 -1.66 0.00 -1 5 18 0.50 0.00 8 5 18 -0.10 0.00 2 7 18 -0.14 0.00 3 -5 19 -0.39 0.00 -3 -4 19 -0.72 0.00 -1 4 19 -0.54 0.00 0 5 19 -0.04 0.00 3 -4 20 -0.70 0.00 6 -1 20 0.11 0.00 -2 1 20 0.56 0.00 7 2 20 -0.47 0.00 7 3 20 -0.37 0.00 6 5 20 0.61 0.00 3 -3 21 0.40 0.00 -1 -2 21 0.38 0.00 4 -2 21 -0.03 0.00 5 -1 21 -0.04 0.00 -1 0 21 -1.42 0.00 6 2 21 -0.15 0.00 2 4 21 0.75 0.00 5 4 21 -0.37 0.00 1 -1 22 0.76 0.00 2 -1 22 1.03 0.00 3 -1 22 0.86 0.00 1 0 22 0.86 0.00 1 1 22 0.19 0.00 4 1 22 -0.81 0.00 2 2 22 -1.19 0.00 3 2 22 -1.93 0.00 4 2 22 -2.03 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 50315) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.041 0.208 0.278 143 56 ' ' 2 0.041 -0.208 0.722 143 56 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL kjf160a_sqP -1 R = 0.07 CELL 8.9484 9.6443 17.8490 87.62 77.07 68.24 SPGR P-1 # Solvent Accessible Volume = 296.7 # Electrons Found in S.A.V. = 111.3 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.943 0.379 0.319 ! 14.79 eA-3 C102 0.098 0.081 0.324 ! 12.94 eA-3 C103 0.768 0.223 0.298 ! 8.76 eA-3 C104 0.031 0.186 0.186 ! 5.09 eA-3 C105 0.938 0.091 0.263 ! 4.12 eA-3 C106 0.975 0.216 0.269 ! 3.13 eA-3 Q107 0.925 0.307 0.197 ! 1.63 eA-3 C108 0.997 0.131 0.377 ! 0.76 eA-3 C109 0.149 1.003 0.269 ! 0.74 eA-3 C110 0.988 0.187 0.328 ! 0.73 eA-3 C111 0.048 0.326 0.268 ! 0.71 eA-3 C112 0.842 0.431 0.373 ! 0.68 eA-3 C113 0.778 0.389 0.247 ! 0.67 eA-3 C114 0.147 0.138 0.249 ! 0.67 eA-3 C115 0.209 0.065 0.261 ! 0.67 eA-3 C116 0.799 0.472 0.341 ! 0.66 eA-3 C117 0.883 0.374 0.377 ! 0.62 eA-3 C118 0.249 0.027 0.315 ! 0.58 eA-3 C119 0.999 0.029 0.365 ! 0.55 eA-3 C120 0.211 0.973 0.293 ! 0.53 eA-3 Q121 0.878 0.534 0.321 ! 0.53 eA-3 C122 0.025 0.133 0.125 ! 0.52 eA-3 Q123 0.019 0.469 0.308 ! 0.52 eA-3 Q124 0.840 0.136 0.207 ! 0.52 eA-3 Q125 0.152 0.068 0.161 ! 0.51 eA-3 C126 0.634 0.249 0.346 ! 0.51 eA-3 Q127 0.657 0.186 0.343 ! 0.51 eA-3 ) ; _shelx_fab_checksum 53557 _olex2_submission_special_instructions 'No special instructions were received' 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 F13 F 0.30215(19) 0.59501(19) 1.01353(8) 0.0543(5) Uani 1 1 d . F14 F 0.15516(17) 0.59570(19) 0.92506(10) 0.0612(5) Uani 1 1 d . N10 N 0.4044(2) 0.6449(2) 0.88318(11) 0.0323(5) Uani 1 1 d . N11 N 0.4139(2) 0.3901(2) 0.91880(11) 0.0305(5) Uani 1 1 d . C1 C 0.5844(3) 0.6946(3) 0.78415(14) 0.0365(7) Uani 1 1 d . H1 H 0.6731 0.6823 0.7410 0.044 Uiso 1 1 calc R C2 C 0.4742(3) 0.8279(3) 0.82093(15) 0.0420(7) Uani 1 1 d . H2 H 0.4728 0.9248 0.8077 0.050 Uiso 1 1 calc R C3 C 0.3638(3) 0.7945(3) 0.88178(15) 0.0384(7) Uani 1 1 d . C5 C 0.3864(3) 0.2739(3) 0.95617(14) 0.0349(7) Uani 1 1 d . C6 C 0.5015(3) 0.1394(3) 0.91822(14) 0.0356(7) Uani 1 1 d . H6 H 0.5087 0.0416 0.9326 0.043 Uiso 1 1 calc R C7 C 0.6016(3) 0.1748(3) 0.85659(14) 0.0317(6) Uani 1 1 d . H7 H 0.6908 0.1060 0.8206 0.038 Uiso 1 1 calc R C8 C 0.6100(3) 0.4251(3) 0.80883(13) 0.0269(6) Uani 1 1 d . C9 C 0.5405(3) 0.5793(3) 0.82279(13) 0.0295(6) Uani 1 1 d . C12 C 0.5481(3) 0.3317(3) 0.85651(12) 0.0276(6) Uani 1 1 d . C15 C 0.7504(3) 0.3607(3) 0.74055(12) 0.0248(6) Uani 1 1 d . C16 C 0.9141(3) 0.3181(3) 0.74793(12) 0.0252(6) Uani 1 1 d . C17 C 0.9540(3) 0.3270(3) 0.82029(14) 0.0336(6) Uani 1 1 d . H17 H 0.8680 0.3611 0.8653 0.040 Uiso 1 1 calc R C18 C 1.1136(3) 0.2872(3) 0.82551(14) 0.0396(7) Uani 1 1 d . H18 H 1.1377 0.2960 0.8739 0.047 Uiso 1 1 calc R C19 C 1.2452(3) 0.2326(3) 0.75946(14) 0.0361(7) Uani 1 1 d . H19 H 1.3563 0.2028 0.7642 0.043 Uiso 1 1 calc R C20 C 1.2123(3) 0.2230(3) 0.68978(14) 0.0318(6) Uani 1 1 d . H20 H 1.3013 0.1869 0.6461 0.038 Uiso 1 1 calc R C21 C 1.0463(3) 0.2660(3) 0.68052(13) 0.0263(6) Uani 1 1 d . C22 C 1.0110(3) 0.2601(3) 0.60788(13) 0.0249(6) Uani 1 1 d . C23 C 0.8466(3) 0.2998(3) 0.60158(13) 0.0246(6) Uani 1 1 d . C24 C 0.8053(3) 0.2928(3) 0.52903(13) 0.0289(6) Uani 1 1 d . H24 H 0.8913 0.2604 0.4839 0.035 Uiso 1 1 calc R C25 C 0.6466(3) 0.3313(3) 0.52337(14) 0.0329(6) Uani 1 1 d . H25 H 0.6225 0.3257 0.4746 0.039 Uiso 1 1 calc R C26 C 0.5159(3) 0.3800(3) 0.59001(14) 0.0310(6) Uani 1 1 d . H26 H 0.4051 0.4061 0.5855 0.037 Uiso 1 1 calc R C27 C 0.5482(3) 0.3895(3) 0.66002(13) 0.0271(6) Uani 1 1 d . H27 H 0.4593 0.4231 0.7039 0.033 Uiso 1 1 calc R C28 C 0.7138(3) 0.3498(3) 0.66871(13) 0.0245(6) Uani 1 1 d . C29 C 1.1476(3) 0.2165(3) 0.53710(13) 0.0261(6) Uani 1 1 d . C30 C 1.2209(4) 0.0700(3) 0.50728(16) 0.0495(8) Uani 1 1 d . H30 H 1.1846 -0.0045 0.5322 0.059 Uiso 1 1 calc R C31 C 1.3470(4) 0.0317(3) 0.44115(17) 0.0610(10) Uani 1 1 d . H31 H 1.3967 -0.0690 0.4215 0.073 Uiso 1 1 calc R C32 C 1.4004(3) 0.1385(3) 0.40384(15) 0.0424(7) Uani 1 1 d . H32 H 1.4866 0.1118 0.3587 0.051 Uiso 1 1 calc R C33 C 1.3276(3) 0.2843(3) 0.43263(13) 0.0310(6) Uani 1 1 d . H33 H 1.3639 0.3586 0.4073 0.037 Uiso 1 1 calc R C34 C 1.2017(3) 0.3230(3) 0.49828(13) 0.0280(6) Uani 1 1 d . H34 H 1.1513 0.4243 0.5171 0.034 Uiso 1 1 calc R C35 C 0.2196(3) 0.9026(3) 0.93765(16) 0.0527(8) Uani 1 1 d . H35A H 0.1212 0.8792 0.9397 0.079 Uiso 1 1 calc GR H35B H 0.1996 1.0046 0.9208 0.079 Uiso 1 1 calc GR H35C H 0.2440 0.8944 0.9889 0.079 Uiso 1 1 calc GR C36 C 0.2521(3) 0.2953(3) 1.02676(14) 0.0446(8) Uani 1 1 d . H36A H 0.2842 0.3250 1.0707 0.067 Uiso 1 1 calc GR H36B H 0.2340 0.2014 1.0370 0.067 Uiso 1 1 calc GR H36C H 0.1500 0.3734 1.0189 0.067 Uiso 1 1 calc GR B4 B 0.3135(3) 0.5587(4) 0.93791(18) 0.0374(8) Uani 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 F13 0.0544(10) 0.0725(12) 0.0334(9) -0.0231(8) 0.0165(8) -0.0332(9) F14 0.0205(8) 0.0605(12) 0.0959(14) -0.0238(10) -0.0049(8) -0.0093(8) N10 0.0227(11) 0.0388(14) 0.0297(12) -0.0098(10) -0.0057(9) -0.0039(10) N11 0.0201(11) 0.0482(15) 0.0229(11) -0.0058(10) -0.0006(9) -0.0142(10) C1 0.0392(16) 0.0392(17) 0.0298(15) -0.0013(13) -0.0077(13) -0.0128(14) C2 0.0532(18) 0.0306(17) 0.0360(16) -0.0041(13) -0.0109(14) -0.0074(14) C3 0.0329(15) 0.0406(18) 0.0341(16) -0.0107(13) -0.0099(13) -0.0024(13) C5 0.0253(14) 0.0565(19) 0.0264(14) -0.0003(14) -0.0051(12) -0.0193(14) C6 0.0347(15) 0.0473(18) 0.0279(15) 0.0045(13) -0.0073(12) -0.0187(14) C7 0.0283(14) 0.0407(17) 0.0244(14) -0.0019(12) -0.0054(11) -0.0109(13) C8 0.0186(12) 0.0393(17) 0.0234(13) -0.0009(12) -0.0074(11) -0.0095(12) C9 0.0234(13) 0.0369(17) 0.0231(14) -0.0071(12) -0.0030(11) -0.0058(12) C12 0.0192(13) 0.0430(17) 0.0193(13) -0.0048(12) -0.0025(11) -0.0104(12) C15 0.0226(13) 0.0258(14) 0.0220(13) -0.0034(10) -0.0008(11) -0.0063(11) C16 0.0212(13) 0.0297(15) 0.0230(13) -0.0001(11) -0.0039(11) -0.0082(11) C17 0.0233(14) 0.0503(18) 0.0250(14) -0.0016(12) -0.0023(11) -0.0127(13) C18 0.0342(16) 0.062(2) 0.0250(14) 0.0017(13) -0.0095(12) -0.0196(14) C19 0.0233(14) 0.0513(19) 0.0322(16) 0.0061(13) -0.0087(12) -0.0109(13) C20 0.0198(13) 0.0375(16) 0.0323(15) 0.0020(12) 0.0000(11) -0.0075(12) C21 0.0217(13) 0.0279(14) 0.0271(14) 0.0021(11) -0.0036(11) -0.0079(11) C22 0.0249(13) 0.0228(14) 0.0241(13) -0.0026(11) -0.0019(11) -0.0073(11) C23 0.0253(13) 0.0241(14) 0.0221(13) -0.0006(11) -0.0029(11) -0.0079(11) C24 0.0280(14) 0.0322(15) 0.0227(13) -0.0032(11) -0.0007(11) -0.0093(12) C25 0.0377(16) 0.0360(16) 0.0264(14) -0.0006(12) -0.0105(12) -0.0133(13) C26 0.0254(14) 0.0339(16) 0.0348(15) -0.0008(12) -0.0107(12) -0.0096(12) C27 0.0222(13) 0.0291(15) 0.0268(14) -0.0024(11) -0.0034(11) -0.0067(11) C28 0.0240(13) 0.0239(14) 0.0246(13) 0.0007(11) -0.0036(11) -0.0087(11) C29 0.0214(13) 0.0307(15) 0.0204(13) -0.0009(11) -0.0021(10) -0.0043(11) C30 0.0550(19) 0.0308(17) 0.0420(17) -0.0025(13) 0.0196(15) -0.0096(15) C31 0.067(2) 0.0321(18) 0.0502(19) -0.0076(15) 0.0303(17) -0.0036(16) C32 0.0397(16) 0.0416(19) 0.0308(15) 0.0019(13) 0.0099(13) -0.0082(14) C33 0.0281(14) 0.0366(17) 0.0275(14) 0.0025(12) -0.0043(12) -0.0124(13) C34 0.0253(14) 0.0297(15) 0.0249(13) -0.0048(11) -0.0003(11) -0.0081(12) C35 0.0398(17) 0.051(2) 0.0527(19) -0.0237(15) -0.0041(15) -0.0006(15) C36 0.0372(16) 0.071(2) 0.0260(15) 0.0005(14) 0.0006(13) -0.0243(15) B4 0.0183(15) 0.054(2) 0.0367(19) -0.0188(16) 0.0039(13) -0.0139(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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C3 N10 C9 107.7(2) C3 N10 B4 127.4(2) C9 N10 B4 124.8(2) C5 N11 C12 107.8(2) C5 N11 B4 127.4(2) C12 N11 B4 124.7(2) C2 C1 H1 126.4 C2 C1 C9 107.1(2) C9 C1 H1 126.4 C1 C2 H2 126.2 C1 C2 C3 107.5(3) C3 C2 H2 126.2 N10 C3 C2 109.5(2) N10 C3 C35 122.8(3) C2 C3 C35 127.7(3) N11 C5 C6 109.2(2) N11 C5 C36 122.4(2) C6 C5 C36 128.4(3) C5 C6 H6 126.2 C7 C6 C5 107.7(2) C7 C6 H6 126.2 C6 C7 H7 126.3 C6 C7 C12 107.5(2) C12 C7 H7 126.3 C9 C8 C12 120.6(2) C9 C8 C15 119.1(2) C12 C8 C15 120.2(2) N10 C9 C1 108.1(2) C8 C9 N10 121.2(2) C8 C9 C1 130.7(2) N11 C12 C7 107.9(2) C8 C12 N11 121.0(2) C8 C12 C7 131.1(2) C16 C15 C8 120.3(2) C16 C15 C28 121.1(2) C28 C15 C8 118.5(2) C15 C16 C17 122.0(2) C15 C16 C21 119.2(2) C17 C16 C21 118.7(2) C16 C17 H17 119.6 C18 C17 C16 120.7(2) C18 C17 H17 119.6 C17 C18 H18 119.6 C17 C18 C19 120.9(2) C19 C18 H18 119.6 C18 C19 H19 119.9 C20 C19 C18 120.1(2) C20 C19 H19 119.9 C19 C20 H20 119.3 C19 C20 C21 121.5(2) C21 C20 H20 119.3 C20 C21 C16 118.0(2) C22 C21 C16 120.2(2) C22 C21 C20 121.8(2) C21 C22 C29 120.1(2) C23 C22 C21 120.0(2) C23 C22 C29 119.9(2) C22 C23 C24 121.8(2) C22 C23 C28 120.3(2) C24 C23 C28 117.9(2) C23 C24 H24 119.3 C25 C24 C23 121.5(2) C25 C24 H24 119.3 C24 C25 H25 119.9 C24 C25 C26 120.3(2) C26 C25 H25 119.8 C25 C26 H26 119.7 C27 C26 C25 120.6(2) C27 C26 H26 119.7 C26 C27 H27 119.5 C26 C27 C28 121.0(2) C28 C27 H27 119.5 C15 C28 C23 119.2(2) C15 C28 C27 122.2(2) C27 C28 C23 118.7(2) C30 C29 C22 121.2(2) C34 C29 C22 120.6(2) C34 C29 C30 118.2(2) C29 C30 H30 119.8 C29 C30 C31 120.4(3) C31 C30 H30 119.8 C30 C31 H31 119.7 C32 C31 C30 120.6(3) C32 C31 H31 119.7 C31 C32 H32 120.3 C33 C32 C31 119.4(2) C33 C32 H32 120.3 C32 C33 H33 119.9 C32 C33 C34 120.2(2) C34 C33 H33 119.9 C29 C34 H34 119.4 C33 C34 C29 121.2(2) C33 C34 H34 119.4 C3 C35 H35A 109.5 C3 C35 H35B 109.5 C3 C35 H35C 109.5 H35A C35 H35B 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C5 C36 H36A 109.5 C5 C36 H36B 109.5 C5 C36 H36C 109.5 H36A C36 H36B 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 F13 B4 F14 109.5(2) F13 B4 N10 110.2(2) F13 B4 N11 110.8(2) F14 B4 N10 109.4(2) F14 B4 N11 109.7(2) N10 B4 N11 107.17(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance F13 B4 1.381(3) F14 B4 1.397(3) N10 C3 1.352(3) N10 C9 1.394(3) N10 B4 1.544(4) N11 C5 1.353(3) N11 C12 1.396(3) N11 B4 1.547(4) C1 H1 0.9500 C1 C2 1.377(4) C1 C9 1.416(4) C2 H2 0.9500 C2 C3 1.409(4) C3 C35 1.503(4) C5 C6 1.404(4) C5 C36 1.495(3) C6 H6 0.9500 C6 C7 1.373(3) C7 H7 0.9500 C7 C12 1.408(3) C8 C9 1.391(3) C8 C12 1.392(3) C8 C15 1.500(3) C15 C16 1.403(3) C15 C28 1.410(3) C16 C17 1.429(3) C16 C21 1.439(3) C17 H17 0.9500 C17 C18 1.359(3) C18 H18 0.9500 C18 C19 1.422(3) C19 H19 0.9500 C19 C20 1.355(3) C20 H20 0.9500 C20 C21 1.433(3) C21 C22 1.410(3) C22 C23 1.406(3) C22 C29 1.496(3) C23 C24 1.434(3) C23 C28 1.437(3) C24 H24 0.9500 C24 C25 1.355(3) C25 H25 0.9500 C25 C26 1.421(3) C26 H26 0.9500 C26 C27 1.358(3) C27 H27 0.9500 C27 C28 1.429(3) C29 C30 1.389(4) C29 C34 1.389(3) C30 H30 0.9500 C30 C31 1.391(4) C31 H31 0.9500 C31 C32 1.378(4) C32 H32 0.9500 C32 C33 1.377(4) C33 H33 0.9500 C33 C34 1.384(3) C34 H34 0.9500 C35 H35A 0.9800 C35 H35B 0.9800 C35 H35C 0.9800 C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 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 N11 C5 C6 C7 0.3(3) C1 C2 C3 N10 0.3(3) C1 C2 C3 C35 -178.8(3) C2 C1 C9 N10 -0.5(3) C2 C1 C9 C8 179.4(3) C3 N10 C9 C1 0.7(3) C3 N10 C9 C8 -179.2(2) C3 N10 B4 F13 -56.5(3) C3 N10 B4 F14 64.0(3) C3 N10 B4 N11 -177.2(2) C5 N11 C12 C7 0.4(3) C5 N11 C12 C8 -177.4(2) C5 N11 B4 F13 54.5(3) C5 N11 B4 F14 -66.5(3) C5 N11 B4 N10 174.8(2) C5 C6 C7 C12 0.0(3) C6 C7 C12 N11 -0.2(3) C6 C7 C12 C8 177.2(2) C8 C15 C16 C17 3.2(4) C8 C15 C16 C21 -175.8(2) C8 C15 C28 C23 175.0(2) C8 C15 C28 C27 -3.9(3) C9 N10 C3 C2 -0.6(3) C9 N10 C3 C35 178.5(2) C9 N10 B4 F13 127.2(2) C9 N10 B4 F14 -112.3(3) C9 N10 B4 N11 6.6(3) C9 C1 C2 C3 0.1(3) C9 C8 C12 N11 0.8(3) C9 C8 C12 C7 -176.4(2) C9 C8 C15 C16 91.5(3) C9 C8 C15 C28 -85.9(3) C12 N11 C5 C6 -0.4(3) C12 N11 C5 C36 179.3(2) C12 N11 B4 F13 -128.1(2) C12 N11 B4 F14 110.9(3) C12 N11 B4 N10 -7.8(3) C12 C8 C9 N10 -2.0(3) C12 C8 C9 C1 178.1(2) C12 C8 C15 C16 -89.8(3) C12 C8 C15 C28 92.8(3) C15 C8 C9 N10 176.7(2) C15 C8 C9 C1 -3.3(4) C15 C8 C12 N11 -177.9(2) C15 C8 C12 C7 5.0(4) C15 C16 C17 C18 -179.0(3) C15 C16 C21 C20 -179.9(2) C15 C16 C21 C22 0.9(3) C16 C15 C28 C23 -2.4(3) C16 C15 C28 C27 178.7(2) C16 C17 C18 C19 -1.4(4) C16 C21 C22 C23 -2.4(3) C16 C21 C22 C29 175.6(2) C17 C16 C21 C20 1.1(3) C17 C16 C21 C22 -178.1(2) C17 C18 C19 C20 1.6(4) C18 C19 C20 C21 -0.4(4) C19 C20 C21 C16 -0.9(4) C19 C20 C21 C22 178.3(2) C20 C21 C22 C23 178.4(2) C20 C21 C22 C29 -3.6(3) C21 C16 C17 C18 0.1(4) C21 C22 C23 C24 -178.8(2) C21 C22 C23 C28 1.5(3) C21 C22 C29 C30 95.1(3) C21 C22 C29 C34 -86.5(3) C22 C23 C24 C25 -179.9(2) C22 C23 C28 C15 0.9(3) C22 C23 C28 C27 179.8(2) C22 C29 C30 C31 179.6(3) C22 C29 C34 C33 -179.8(2) C23 C22 C29 C30 -86.9(3) C23 C22 C29 C34 91.5(3) C23 C24 C25 C26 0.0(4) C24 C23 C28 C15 -178.7(2) C24 C23 C28 C27 0.2(3) C24 C25 C26 C27 0.4(4) C25 C26 C27 C28 -0.5(4) C26 C27 C28 C15 179.1(2) C26 C27 C28 C23 0.2(3) C28 C15 C16 C17 -179.4(2) C28 C15 C16 C21 1.5(3) C28 C23 C24 C25 -0.3(3) C29 C22 C23 C24 3.2(3) C29 C22 C23 C28 -176.5(2) C29 C30 C31 C32 -0.5(5) C30 C29 C34 C33 -1.4(4) C30 C31 C32 C33 0.0(5) C31 C32 C33 C34 -0.2(4) C32 C33 C34 C29 0.9(4) C34 C29 C30 C31 1.2(4) C36 C5 C6 C7 -179.4(2) B4 N10 C3 C2 -177.4(2) B4 N10 C3 C35 1.7(4) B4 N10 C9 C1 177.6(2) B4 N10 C9 C8 -2.3(3) B4 N11 C5 C6 177.4(2) B4 N11 C5 C36 -2.9(4) B4 N11 C12 C7 -177.5(2) B4 N11 C12 C8 4.8(3)