#------------------------------------------------------------------------------ #$Date: 2021-11-02 00:55:03 +0200 (Tue, 02 Nov 2021) $ #$Revision: 270185 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129178.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_7129178 loop_ _publ_author_name 'Cho, Jihee' 'Shin, Jinwoo' 'Kang, Minjung' 'Verwilst, Peter' 'Lim, Changhyun' 'Yoo, Hanbin' 'Kim, Jeung Gon' 'Zhang, Xingcai' 'Hong, Chang Seop' 'Kim, Jong Seung' 'Kim, Sanghee' _publ_section_title ; Calix[n]triazolium based Turn-On Fluorescent Sensing Ensemble for Selective Adenosine Monophosphate (AMP) Detection ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D1CC04950J _journal_year 2021 _chemical_formula_moiety 'C16 H24 N12, 4(B F4)' _chemical_formula_sum 'C16 H24 B4 F16 N12' _chemical_formula_weight 731.71 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2021-01-20 deposited with the CCDC. 2021-10-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.55(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.501(2) _cell_length_b 10.032(2) _cell_length_c 13.491(3) _cell_measurement_reflns_used 15747 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 33.749 _cell_measurement_theta_min 0.401 _cell_volume 1362.3(5) _computing_cell_refinement 'HKL3000sm (Otwinowski & Minor, 1997)' _computing_data_collection 'PAL BL2D-SMDC Program (Shin et. al, 2016)' _computing_data_reduction 'HKL3000sm (Otwinowski & Minor, 1997)' _computing_molecular_graphics WingX _computing_publication_material WingX _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.903 _diffrn_measured_fraction_theta_max 0.773 _diffrn_measurement_device_type 'Rayonix MX225HS CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.700 _diffrn_reflns_av_R_equivalents 0.1026 _diffrn_reflns_av_unetI/netI 0.0680 _diffrn_reflns_Laue_measured_fraction_full 0.903 _diffrn_reflns_Laue_measured_fraction_max 0.773 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 11442 _diffrn_reflns_point_group_measured_fraction_full 0.903 _diffrn_reflns_point_group_measured_fraction_max 0.773 _diffrn_reflns_theta_full 24.835 _diffrn_reflns_theta_max 33.512 _diffrn_reflns_theta_min 2.531 _diffrn_source 'PLSII 2D bending magnet' _exptl_absorpt_coefficient_mu 0.179 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.609 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'HKL3000sm Scalepack(Otwinowski et.al,2003)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.784 _exptl_crystal_description block _exptl_crystal_F_000 736 _exptl_crystal_size_max 0.151 _exptl_crystal_size_mid 0.112 _exptl_crystal_size_min 0.049 _refine_diff_density_max 0.741 _refine_diff_density_min -0.654 _refine_diff_density_rms 0.101 _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 219 _refine_ls_number_reflns 4329 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.110 _refine_ls_R_factor_all 0.0751 _refine_ls_R_factor_gt 0.0729 _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^)+(0.1270P)^2^+0.7188P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2099 _refine_ls_wR_factor_ref 0.2119 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4101 _reflns_number_total 4329 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cc04950j2.cif _cod_data_source_block Calix[4]triazolume_BF4 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7129178 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL P2(1)_c_a.res in P2(1)/c P2(1)_c_a.res created by SHELXL-2017/1 at 13:52:35 on 13-Nov-2020 REM Old TITL P2(1)_c in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.173, Rweak 0.004, Alpha 0.042 REM 1.784 for 151 systematic absences, Orientation as input REM Formula found by SHELXT: C11 B2 N3 F8 CELL 0.70000 10.5010 10.0320 13.4910 90.000 106.554 90.000 ZERR 4.000 0.0021 0.0020 0.0027 0.000 0.030 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H B N F DISP $C 0.00328 0.00164 10.97952!source kissel DISP $H -0.00002 0.00000 0.66613!source kissel DISP $B 0.00135 0.00070 6.35129!source kissel DISP $N 0.00639 0.00331 18.70527!source kissel DISP $F 0.01740 0.01029 48.76729!source kissel UNIT 32 48 8 24 32 ACTA L.S. 10 BOND LIST 6 FMAP 2 PLAN 20 WGHT 0.127000 0.718800 FVAR 1.52154 F1 5 0.413388 0.547023 0.792042 11.00000 0.03388 0.01652 = 0.02656 -0.00709 0.02079 -0.00066 B1 3 0.462544 0.470903 0.725811 11.00000 0.02472 0.00865 = 0.01539 -0.00121 0.01275 -0.00145 N1 4 0.219646 0.278906 0.521695 11.00000 0.01863 0.00664 = 0.01734 0.00126 0.01181 -0.00033 C1 1 0.315978 0.262605 0.473411 11.00000 0.01847 0.00517 = 0.01710 -0.00033 0.01178 -0.00169 F2 5 0.425136 0.337818 0.727002 11.00000 0.02718 0.00940 = 0.02386 -0.00038 0.01102 -0.00409 B2 3 0.910200 1.018281 0.672375 11.00000 0.02033 0.01585 = 0.02334 0.00471 0.01255 0.00182 N2 4 0.151803 0.389964 0.494107 11.00000 0.01891 0.00751 = 0.01942 0.00217 0.01140 0.00050 C2 1 0.305791 0.372162 0.410808 11.00000 0.02204 0.00722 = 0.01755 0.00136 0.01256 -0.00036 AFIX 43 H2 2 0.356934 0.391764 0.366621 11.00000 -1.20000 AFIX 0 C3 1 0.180917 0.189204 0.594180 11.00000 0.02701 0.01114 = 0.02238 0.00534 0.01793 -0.00009 AFIX 137 H3A 2 0.119555 0.123769 0.556078 11.00000 -1.50000 H3B 2 0.139478 0.239881 0.636831 11.00000 -1.50000 H3C 2 0.258409 0.145345 0.636997 11.00000 -1.50000 AFIX 0 F3 5 0.417144 0.518037 0.623886 11.00000 0.02932 0.01707 = 0.01771 0.00271 0.00930 0.00199 N3 4 0.205741 0.445510 0.426957 11.00000 0.01894 0.00570 = 0.01733 0.00152 0.00968 -0.00112 N4 4 0.282857 0.737012 0.531953 11.00000 0.01911 0.00925 = 0.01836 -0.00106 0.01200 0.00039 F4 5 0.602778 0.480042 0.756310 11.00000 0.02347 0.01440 = 0.01805 0.00111 0.01145 -0.00326 C4 1 0.164570 0.581287 0.387861 11.00000 0.02048 0.00651 = 0.02150 0.00298 0.00580 -0.00049 AFIX 23 H4A 2 0.082262 0.605015 0.402576 11.00000 -1.20000 H4AB 2 0.149682 0.584098 0.313554 11.00000 -1.20000 AFIX 0 F5 5 0.874952 0.946210 0.747545 11.00000 0.03595 0.07199 = 0.05552 0.04654 0.03295 0.02241 N5 4 0.392151 0.807482 0.564462 11.00000 0.01921 0.00995 = 0.01885 -0.00248 0.01252 0.00059 C5 1 0.271151 0.677787 0.439235 11.00000 0.01954 0.00468 = 0.01647 0.00082 0.00924 0.00035 F6 5 0.807063 1.019640 0.581000 11.00000 0.02679 0.01934 = 0.02833 -0.00080 0.00535 0.00096 N6 4 0.451596 0.793780 0.490953 11.00000 0.01931 0.00541 = 0.01823 -0.00109 0.01294 0.00076 C6 1 0.381106 0.717364 0.411700 11.00000 0.02338 0.00561 = 0.01692 -0.00124 0.01272 -0.00045 AFIX 43 H6 2 0.402721 0.696204 0.351345 11.00000 -1.20000 AFIX 0 F7 5 0.938648 1.149488 0.705548 11.00000 0.03894 0.03350 = 0.05468 -0.02498 0.01110 -0.00612 C7 1 0.192388 0.730274 0.597246 11.00000 0.02369 0.02383 = 0.02803 -0.00337 0.01966 0.00038 AFIX 137 H7A 2 0.107428 0.766126 0.560112 11.00000 -1.50000 H7B 2 0.228590 0.781194 0.659129 11.00000 -1.50000 H7C 2 0.182051 0.639103 0.615146 11.00000 -1.50000 AFIX 0 C8 1 0.585707 0.849256 0.507513 11.00000 0.01900 0.00529 = 0.02453 -0.00060 0.01368 -0.00069 AFIX 23 H8A 2 0.606437 0.909046 0.566458 11.00000 -1.20000 H8AB 2 0.589919 0.899532 0.447112 11.00000 -1.20000 AFIX 0 F8 5 1.022518 0.961697 0.653026 11.00000 0.02817 0.02973 = 0.03296 0.01228 0.02093 0.01143 HKLF 4 REM P2(1)_c_a.res in P2(1)/c REM R1 = 0.0729 for 4101 Fo > 4sig(Fo) and 0.0751 for all 4329 data REM 219 parameters refined using 0 restraints END WGHT 0.1270 0.7188 REM Highest difference peak 0.741, deepest hole -0.654, 1-sigma level 0.101 Q1 1 0.9441 1.0834 0.7378 11.00000 0.05 0.74 Q2 1 0.8742 0.8912 0.7075 11.00000 0.05 0.50 Q3 1 0.3184 0.2836 0.5509 11.00000 0.05 0.50 Q4 1 0.2279 0.6600 0.6445 11.00000 0.05 0.45 Q5 1 0.3348 0.3164 0.4505 11.00000 0.05 0.45 Q6 1 0.3649 0.2081 0.4759 11.00000 0.05 0.42 Q7 1 0.2730 0.7048 0.6746 11.00000 0.05 0.42 Q8 1 0.4856 0.8512 0.4388 11.00000 0.05 0.41 Q9 1 0.4232 0.7994 0.5261 11.00000 0.05 0.39 Q10 1 0.3147 0.6796 0.4144 11.00000 0.05 0.38 Q11 1 0.1857 0.4202 0.4570 11.00000 0.05 0.37 Q12 1 0.3155 0.6534 0.5776 11.00000 0.05 0.37 Q13 1 0.5186 0.7801 0.5122 11.00000 0.05 0.37 Q14 1 0.6383 0.5024 0.6950 11.00000 0.05 0.36 Q15 1 0.5427 0.4785 0.7994 11.00000 0.05 0.35 Q16 1 0.3406 0.4391 0.3586 11.00000 0.05 0.35 Q17 1 0.8421 1.0259 0.5360 11.00000 0.05 0.35 Q18 1 0.1401 0.3508 0.2941 11.00000 0.05 0.35 Q19 1 0.1610 0.7988 0.5915 11.00000 0.05 0.34 Q20 1 0.2181 0.6344 0.4146 11.00000 0.05 0.34 ; _shelx_res_checksum 47234 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.41339(11) 0.54702(10) 0.79204(8) 0.0231(2) Uani 1 1 d . . . . . B1 B 0.46254(16) 0.47090(14) 0.72581(11) 0.0148(3) Uani 1 1 d . . . . . N1 N 0.21965(12) 0.27891(11) 0.52169(9) 0.0128(2) Uani 1 1 d . . . . . C1 C 0.31598(13) 0.26261(11) 0.47341(10) 0.0122(2) Uani 1 1 d . . . . . F2 F 0.42514(10) 0.33782(8) 0.72700(7) 0.0194(2) Uani 1 1 d . . . . . B2 B 0.91020(17) 1.01828(16) 0.67238(13) 0.0185(3) Uani 1 1 d . . . . . N2 N 0.15180(12) 0.38996(11) 0.49411(9) 0.0141(2) Uani 1 1 d . . . . . C2 C 0.30579(13) 0.37216(12) 0.41081(10) 0.0142(2) Uani 1 1 d . . . . . H2 H 0.356934 0.391764 0.366621 0.017 Uiso 1 1 calc R U . . . C3 C 0.18092(15) 0.18920(14) 0.59418(11) 0.0179(3) Uani 1 1 d . . . . . H3A H 0.119555 0.123769 0.556078 0.027 Uiso 1 1 calc R U . . . H3B H 0.139478 0.239881 0.636831 0.027 Uiso 1 1 calc R U . . . H3C H 0.258409 0.145345 0.636997 0.027 Uiso 1 1 calc R U . . . F3 F 0.41714(10) 0.51804(9) 0.62389(7) 0.0208(2) Uani 1 1 d . . . . . N3 N 0.20574(11) 0.44551(10) 0.42696(9) 0.0131(2) Uani 1 1 d . . . . . N4 N 0.28286(12) 0.73701(11) 0.53195(9) 0.0142(2) Uani 1 1 d . . . . . F4 F 0.60278(9) 0.48004(9) 0.75631(7) 0.0175(2) Uani 1 1 d . . . . . C4 C 0.16457(14) 0.58129(12) 0.38786(11) 0.0162(3) Uani 1 1 d . . . . . H4A H 0.082262 0.605015 0.402576 0.019 Uiso 1 1 calc R U . . . H4AB H 0.149682 0.584098 0.313554 0.019 Uiso 1 1 calc R U . . . F5 F 0.87495(14) 0.94621(18) 0.74754(13) 0.0504(5) Uani 1 1 d . . . . . N5 N 0.39215(12) 0.80748(11) 0.56446(9) 0.0145(2) Uani 1 1 d . . . . . C5 C 0.27115(13) 0.67779(12) 0.43924(10) 0.0127(2) Uani 1 1 d . . . . . F6 F 0.80706(11) 1.01964(10) 0.58100(8) 0.0253(2) Uani 1 1 d . . . . . N6 N 0.45160(12) 0.79378(10) 0.49095(9) 0.0127(2) Uani 1 1 d . . . . . C6 C 0.38111(14) 0.71736(12) 0.41170(10) 0.0139(2) Uani 1 1 d . . . . . H6 H 0.402721 0.696204 0.351345 0.017 Uiso 1 1 calc R U . . . F7 F 0.93865(14) 1.14949(14) 0.70555(12) 0.0428(4) Uani 1 1 d . . . . . C7 C 0.19239(16) 0.73027(17) 0.59725(13) 0.0226(3) Uani 1 1 d . . . . . H7A H 0.107428 0.766126 0.560112 0.034 Uiso 1 1 calc R U . . . H7B H 0.228590 0.781194 0.659129 0.034 Uiso 1 1 calc R U . . . H7C H 0.182051 0.639103 0.615146 0.034 Uiso 1 1 calc R U . . . C8 C 0.58571(13) 0.84926(12) 0.50751(11) 0.0147(2) Uani 1 1 d . . . . . H8A H 0.606437 0.909046 0.566458 0.018 Uiso 1 1 calc R U . . . H8AB H 0.589919 0.899532 0.447112 0.018 Uiso 1 1 calc R U . . . F8 F 1.02252(11) 0.96170(11) 0.65303(9) 0.0278(3) 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 F1 0.0339(5) 0.0165(4) 0.0266(5) -0.0071(3) 0.0208(4) -0.0007(3) B1 0.0247(7) 0.0086(5) 0.0154(5) -0.0012(4) 0.0127(5) -0.0014(4) N1 0.0186(5) 0.0066(4) 0.0173(5) 0.0013(3) 0.0118(4) -0.0003(3) C1 0.0185(6) 0.0052(4) 0.0171(5) -0.0003(4) 0.0118(5) -0.0017(4) F2 0.0272(5) 0.0094(4) 0.0239(4) -0.0004(3) 0.0110(4) -0.0041(3) B2 0.0203(7) 0.0159(6) 0.0233(7) 0.0047(5) 0.0125(6) 0.0018(5) N2 0.0189(5) 0.0075(4) 0.0194(5) 0.0022(3) 0.0114(4) 0.0005(3) C2 0.0220(6) 0.0072(5) 0.0175(5) 0.0014(4) 0.0126(5) -0.0004(4) C3 0.0270(7) 0.0111(5) 0.0224(6) 0.0053(4) 0.0179(5) -0.0001(4) F3 0.0293(5) 0.0171(4) 0.0177(4) 0.0027(3) 0.0093(4) 0.0020(3) N3 0.0189(5) 0.0057(4) 0.0173(5) 0.0015(3) 0.0097(4) -0.0011(3) N4 0.0191(5) 0.0093(4) 0.0184(5) -0.0011(3) 0.0120(4) 0.0004(3) F4 0.0235(4) 0.0144(4) 0.0180(4) 0.0011(3) 0.0115(3) -0.0033(3) C4 0.0205(6) 0.0065(5) 0.0215(6) 0.0030(4) 0.0058(5) -0.0005(4) F5 0.0359(7) 0.0720(10) 0.0555(8) 0.0465(8) 0.0330(7) 0.0224(6) N5 0.0192(5) 0.0099(4) 0.0189(5) -0.0025(4) 0.0125(4) 0.0006(3) C5 0.0195(6) 0.0047(4) 0.0165(5) 0.0008(4) 0.0092(5) 0.0003(4) F6 0.0268(5) 0.0193(5) 0.0283(5) -0.0008(3) 0.0053(4) 0.0010(3) N6 0.0193(5) 0.0054(4) 0.0182(5) -0.0011(3) 0.0129(4) 0.0008(3) C6 0.0234(6) 0.0056(5) 0.0169(5) -0.0012(4) 0.0127(5) -0.0004(4) F7 0.0389(7) 0.0335(6) 0.0547(8) -0.0250(6) 0.0111(6) -0.0061(5) C7 0.0237(7) 0.0238(7) 0.0280(7) -0.0034(5) 0.0197(6) 0.0004(5) C8 0.0190(6) 0.0053(4) 0.0245(6) -0.0006(4) 0.0137(5) -0.0007(4) F8 0.0282(5) 0.0297(5) 0.0330(5) 0.0123(4) 0.0209(5) 0.0114(4) 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 0.0014 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0174 0.0103 '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 F1 B1 F2 111.32(11) . . ? F1 B1 F3 111.23(12) . . ? F2 B1 F3 108.43(12) . . ? F1 B1 F4 109.01(12) . . ? F2 B1 F4 109.41(12) . . ? F3 B1 F4 107.35(11) . . ? N2 N1 C1 112.48(10) . . ? N2 N1 C3 118.43(11) . . ? C1 N1 C3 129.04(11) . . ? N1 C1 C2 105.09(11) . . ? N1 C1 C8 125.35(11) . 3_666 ? C2 C1 C8 129.47(11) . 3_666 ? F5 B2 F6 110.66(14) . . ? F5 B2 F7 109.67(16) . . ? F6 B2 F7 108.47(13) . . ? F5 B2 F8 109.98(13) . . ? F6 B2 F8 108.89(13) . . ? F7 B2 F8 109.14(14) . . ? N1 N2 N3 104.33(10) . . ? N3 C2 C1 105.37(10) . . ? N2 N3 C2 112.72(10) . . ? N2 N3 C4 119.60(11) . . ? C2 N3 C4 127.28(11) . . ? N5 N4 C5 112.61(11) . . ? N5 N4 C7 118.53(12) . . ? C5 N4 C7 128.86(12) . . ? N3 C4 C5 109.10(11) . . ? N4 N5 N6 104.38(11) . . ? N4 C5 C6 105.13(11) . . ? N4 C5 C4 124.78(11) . . ? C6 C5 C4 129.87(12) . . ? N5 N6 C6 112.54(11) . . ? N5 N6 C8 118.91(11) . . ? C6 N6 C8 128.27(11) . . ? N6 C6 C5 105.31(11) . . ? N6 C8 C1 109.03(10) . 3_666 ? 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 F1 B1 1.3823(16) . ? B1 F2 1.3931(16) . ? B1 F3 1.4029(18) . ? B1 F4 1.4146(19) . ? N1 N2 1.3177(15) . ? N1 C1 1.3601(15) . ? N1 C3 1.4690(16) . ? C1 C2 1.3716(17) . ? C1 C8 1.4967(18) 3_666 ? B2 F5 1.3792(18) . ? B2 F6 1.390(2) . ? B2 F7 1.395(2) . ? B2 F8 1.3989(18) . ? N2 N3 1.3208(14) . ? C2 N3 1.3502(16) . ? N3 C4 1.4800(17) . ? N4 N5 1.3124(17) . ? N4 C5 1.3584(16) . ? N4 C7 1.4697(18) . ? C4 C5 1.4927(19) . ? N5 N6 1.3209(14) . ? C5 C6 1.3687(18) . ? N6 C6 1.3520(18) . ? N6 C8 1.4709(17) . ?