#------------------------------------------------------------------------------ #$Date: 2020-08-20 04:48:31 +0300 (Thu, 20 Aug 2020) $ #$Revision: 255466 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705216.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_7705216 loop_ _publ_author_name 'Shida, Naoki' 'Owaki, Satoshi' 'Eguchi, Hiroshi' 'Nishikawa, Takanobu' 'Tomita, Ikuyoshi' 'Inagi, Shinsuke' _publ_section_title ; Bis(pentafluorophenyl)-o-carborane and its arylthio derivatives: synthesis, electrochemistry and optical properties ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02205E _journal_year 2020 _chemical_formula_sum 'C14 H10 B10 F10' _chemical_formula_weight 476.32 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-06-19 deposited with the CCDC. 2020-08-19 downloaded from the CCDC. ; _cell_angle_alpha 116.860(3) _cell_angle_beta 94.106(4) _cell_angle_gamma 90.486(4) _cell_formula_units_Z 2 _cell_length_a 9.7685(13) _cell_length_b 10.2940(14) _cell_length_c 11.1361(15) _cell_measurement_reflns_used 4882 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.51 _cell_measurement_theta_min 6.02 _cell_volume 995.4(2) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_publication_material 'Yadokari-XG (Wakita, Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT Version 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'rigaku raxis rapid' _diffrn_measurement_method 'oscillation method' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_unetI/netI 0.0482 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 9889 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_min 3.016 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.150 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7298 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.589 _exptl_crystal_description prism _exptl_crystal_F_000 468 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _refine_diff_density_max 0.303 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 347 _refine_ls_number_reflns 4540 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.1412 _refine_ls_R_factor_gt 0.0612 _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^)+(0.0893P)^2^+0.1595P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1493 _refine_ls_wR_factor_ref 0.2085 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2055 _reflns_number_total 4540 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02205e2.cif _cod_data_source_block 1 _cod_database_code 7705216 _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 0.956 _shelx_estimated_absorpt_t_max 0.956 _shelx_res_file ; owk5.res created by SHELXL-2014/7 TITL owk5_a.res in P-1 REM Yadorkari-X generated CELL 0.71075 9.7685 10.2940 11.1361 116.8600 94.1060 90.4860 ZERR 2.0 0.0013 0.0014 0.0015 0.0030 0.0040 0.0040 LATT 1 REM SPGR P-1 triclinic SFAC C H B F UNIT 28 20 20 20 SIZE 0.30 0.30 0.30 TEMP 23.0 L.S. 99 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H MERG 2 OMIT -10.000000 55.000000 WGHT 0.089300 0.159500 FVAR 8.78021 F1 4 0.577341 0.636313 0.363389 11.00000 0.07211 0.14098 = 0.10511 0.07211 0.02139 0.03284 F2 4 0.218848 0.886957 0.262845 11.00000 0.10348 0.12851 = 0.09975 0.08015 0.02970 0.04380 F3 4 0.301588 0.362688 0.365965 11.00000 0.10907 0.06609 = 0.12493 0.04043 -0.02152 0.01109 F4 4 0.555313 0.682333 -0.031724 11.00000 0.13320 0.12112 = 0.06610 0.03091 0.03973 -0.01415 F5 4 -0.025881 0.630050 0.248159 11.00000 0.10574 0.08157 = 0.10943 0.02071 -0.04491 0.01437 F6 4 0.033964 0.147283 -0.040883 11.00000 0.14534 0.09084 = 0.07283 -0.01065 0.01312 -0.02426 F7 4 0.676941 0.587597 0.136323 11.00000 0.08824 0.14651 = 0.11582 0.05070 0.04667 0.02905 F8 4 0.324239 0.835219 0.038287 11.00000 0.14576 0.14865 = 0.08626 0.08091 0.01904 0.01596 F9 4 -0.092729 0.399479 0.022152 11.00000 0.12360 0.11690 = 0.08485 0.02840 -0.04069 -0.02091 F10 4 0.231593 0.136031 0.136194 11.00000 0.15015 0.05905 = 0.15542 0.01287 0.01433 0.02127 C1 1 0.382963 0.752241 0.322598 11.00000 0.05669 0.05179 = 0.05040 0.01926 0.00362 -0.00730 C2 1 0.194092 0.649589 0.448701 11.00000 0.05186 0.05025 = 0.05731 0.02360 0.00234 -0.00298 C3 1 0.153031 0.516948 0.317453 11.00000 0.05050 0.05285 = 0.05571 0.02290 0.00687 -0.00616 C4 1 0.320947 0.778138 0.450945 11.00000 0.05421 0.05397 = 0.05146 0.02400 0.00276 -0.00617 C5 1 0.498900 0.706706 0.082847 11.00000 0.09384 0.07432 = 0.05185 0.01933 0.01755 -0.01609 C6 1 0.504649 0.681664 0.285107 11.00000 0.05483 0.07900 = 0.06262 0.03394 0.00598 0.00040 C7 1 0.327324 0.805063 0.234658 11.00000 0.07196 0.07167 = 0.05426 0.03347 0.00625 -0.00145 C8 1 0.560895 0.657352 0.166861 11.00000 0.06067 0.07842 = 0.07563 0.01978 0.02183 -0.00130 C9 1 0.210120 0.382711 0.282086 11.00000 0.06681 0.05698 = 0.07854 0.02723 0.00573 -0.00040 C10 1 0.047805 0.514111 0.224933 11.00000 0.06448 0.06079 = 0.06544 0.01803 0.00007 -0.00160 C11 1 0.071628 0.266056 0.073237 11.00000 0.08860 0.07113 = 0.06120 0.00642 0.01550 -0.02126 C12 1 0.171857 0.260447 0.162384 11.00000 0.08431 0.05146 = 0.09532 0.01817 0.02871 0.00497 C13 1 0.009566 0.393279 0.105595 11.00000 0.07886 0.08030 = 0.05970 0.02335 -0.00675 -0.01250 C14 1 0.383962 0.781773 0.117409 11.00000 0.08904 0.07931 = 0.06122 0.03691 0.00082 -0.01137 B1 3 0.149113 0.820797 0.468653 11.00000 0.05866 0.05337 = 0.06696 0.02579 0.01187 0.00297 B2 3 0.358912 0.662580 0.522152 11.00000 0.05777 0.06646 = 0.06307 0.03572 -0.00430 -0.00183 B3 3 0.081530 0.741214 0.564506 11.00000 0.06264 0.06894 = 0.06570 0.02675 0.01636 -0.00680 H3 2 -0.021428 0.701816 0.536259 11.00000 0.08120 B4 3 0.415876 0.848121 0.601896 11.00000 0.06570 0.07594 = 0.05377 0.02828 -0.00516 -0.01879 H4 2 0.523531 0.871984 0.604226 11.00000 0.06639 B5 3 0.285068 0.946764 0.568871 11.00000 0.07877 0.05087 = 0.06252 0.01924 0.01124 -0.01027 B6 3 0.137329 0.927078 0.643220 11.00000 0.08099 0.06470 = 0.06657 0.01836 0.02038 -0.00103 B7 3 0.212106 0.643098 0.598278 11.00000 0.07536 0.07396 = 0.06110 0.03663 0.00784 -0.01243 H7 2 0.186614 0.541145 0.596122 11.00000 0.07994 B8 3 0.300928 0.943877 0.725884 11.00000 0.09077 0.07253 = 0.05627 0.01486 0.00910 -0.02194 H8 2 0.335242 1.044069 0.817606 11.00000 0.08997 B9 3 0.348984 0.766336 0.696332 11.00000 0.08291 0.08994 = 0.06179 0.04223 -0.00883 -0.02320 H9 2 0.415956 0.739317 0.766273 11.00000 0.07386 B10 3 0.176533 0.817256 0.723593 11.00000 0.08698 0.08334 = 0.05530 0.02487 0.01243 -0.02016 H12 2 0.420604 0.581046 0.476088 11.00000 0.06458 H11 2 0.094197 0.832412 0.389769 11.00000 0.06476 H1 2 0.127119 0.830877 0.818958 11.00000 0.07941 H10 2 0.309491 1.035720 0.547672 11.00000 0.07078 H13 2 0.062984 1.017010 0.679785 11.00000 0.08141 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM owk5_a.res in P-1 REM R1 = 0.0612 for 2055 Fo > 4sig(Fo) and 0.1412 for all 4540 data REM 347 parameters refined using 0 restraints END WGHT 0.0893 0.1596 REM Highest difference peak 0.303, deepest hole -0.281, 1-sigma level 0.061 Q1 1 0.4160 0.7618 0.0015 11.00000 0.05 0.30 Q2 1 0.5586 0.6660 0.0951 11.00000 0.05 0.29 Q3 1 0.1250 0.1145 0.0045 11.00000 0.05 0.29 Q4 1 0.0957 0.3337 0.0692 11.00000 0.05 0.28 Q5 1 0.6172 0.6095 0.0153 11.00000 0.05 0.27 Q6 1 0.7120 0.5376 0.1930 11.00000 0.05 0.26 Q7 1 0.1221 0.4722 0.3279 11.00000 0.05 0.26 Q8 1 0.5026 0.7676 0.1152 11.00000 0.05 0.24 Q9 1 0.0654 0.6364 0.2011 11.00000 0.05 0.23 Q10 1 0.1604 0.5743 0.3680 11.00000 0.05 0.23 Q11 1 0.1064 0.2826 0.1999 11.00000 0.05 0.22 Q12 1 0.4366 0.6779 0.0837 11.00000 0.05 0.22 Q13 1 0.1215 0.5048 0.2678 11.00000 0.05 0.22 Q14 1 -0.0264 0.2983 -0.0235 11.00000 0.05 0.22 Q15 1 0.2244 0.8620 0.7397 11.00000 0.05 0.22 Q16 1 0.1391 0.2348 0.1091 11.00000 0.05 0.21 Q17 1 0.1130 0.3107 0.1286 11.00000 0.05 0.21 Q18 1 0.5781 0.7425 0.1992 11.00000 0.05 0.21 Q19 1 0.1076 0.8843 0.5809 11.00000 0.05 0.21 Q20 1 0.2016 0.7423 0.6581 11.00000 0.05 0.20 ; _shelx_res_checksum 17264 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.5773(2) 0.6363(3) 0.3634(2) 0.0989(7) Uani 1 1 d . . . . . F2 F 0.2188(2) 0.8870(3) 0.2628(2) 0.0984(8) Uani 1 1 d . . . . . F3 F 0.3016(3) 0.3627(2) 0.3660(3) 0.1028(8) Uani 1 1 d . . . . . F4 F 0.5553(3) 0.6823(3) -0.0317(2) 0.1096(8) Uani 1 1 d . . . . . F5 F -0.0259(2) 0.6301(2) 0.2482(3) 0.1104(9) Uani 1 1 d . . . . . F6 F 0.0340(3) 0.1473(3) -0.0409(2) 0.1211(10) Uani 1 1 d . . . . . F7 F 0.6769(3) 0.5876(3) 0.1363(3) 0.1180(9) Uani 1 1 d . . . . . F8 F 0.3242(3) 0.8352(3) 0.0383(2) 0.1158(9) Uani 1 1 d . . . . . F9 F -0.0927(3) 0.3995(3) 0.0222(2) 0.1179(9) Uani 1 1 d . . . . . F10 F 0.2316(3) 0.1360(2) 0.1362(3) 0.1350(11) Uani 1 1 d . . . . . C1 C 0.3830(3) 0.7522(3) 0.3226(3) 0.0546(7) Uani 1 1 d . . . . . C2 C 0.1941(3) 0.6496(3) 0.4487(3) 0.0536(7) Uani 1 1 d . . . . . C3 C 0.1530(3) 0.5169(3) 0.3175(3) 0.0536(7) Uani 1 1 d . . . . . C4 C 0.3209(3) 0.7781(3) 0.4509(3) 0.0533(7) Uani 1 1 d . . . . . C5 C 0.4989(4) 0.7067(4) 0.0828(3) 0.0764(10) Uani 1 1 d . . . . . C6 C 0.5046(3) 0.6817(4) 0.2851(3) 0.0648(8) Uani 1 1 d . . . . . C7 C 0.3273(4) 0.8051(4) 0.2347(3) 0.0641(8) Uani 1 1 d . . . . . C8 C 0.5609(4) 0.6574(4) 0.1669(4) 0.0765(10) Uani 1 1 d . . . . . C9 C 0.2101(4) 0.3827(3) 0.2821(4) 0.0688(9) Uani 1 1 d . . . . . C10 C 0.0478(3) 0.5141(3) 0.2249(3) 0.0679(9) Uani 1 1 d . . . . . C11 C 0.0716(4) 0.2661(4) 0.0732(4) 0.0823(11) Uani 1 1 d . . . . . C12 C 0.1719(4) 0.2604(4) 0.1624(4) 0.0816(11) Uani 1 1 d . . . . . C13 C 0.0096(4) 0.3933(4) 0.1056(4) 0.0769(10) Uani 1 1 d . . . . . C14 C 0.3840(4) 0.7818(4) 0.1174(4) 0.0750(10) Uani 1 1 d . . . . . B1 B 0.1491(4) 0.8208(4) 0.4687(4) 0.0599(9) Uani 1 1 d . . . . . B2 B 0.3589(4) 0.6626(4) 0.5222(4) 0.0606(9) Uani 1 1 d . . . . . B3 B 0.0815(4) 0.7412(4) 0.5645(4) 0.0667(10) Uani 1 1 d . . . . . H3 H -0.021(4) 0.702(4) 0.536(3) 0.081(10) Uiso 1 1 d . . . . . B4 B 0.4159(4) 0.8481(4) 0.6019(4) 0.0663(10) Uani 1 1 d . . . . . H4 H 0.524(3) 0.872(3) 0.604(3) 0.066(8) Uiso 1 1 d . . . . . B5 B 0.2851(4) 0.9468(4) 0.5689(4) 0.0663(10) Uani 1 1 d . . . . . B6 B 0.1373(5) 0.9271(4) 0.6432(4) 0.0744(11) Uani 1 1 d . . . . . B7 B 0.2121(4) 0.6431(5) 0.5983(4) 0.0678(10) Uani 1 1 d . . . . . H7 H 0.187(3) 0.541(4) 0.596(3) 0.080(10) Uiso 1 1 d . . . . . B8 B 0.3009(5) 0.9439(5) 0.7259(4) 0.0787(12) Uani 1 1 d . . . . . H8 H 0.335(4) 1.044(4) 0.818(4) 0.090(11) Uiso 1 1 d . . . . . B9 B 0.3490(5) 0.7663(5) 0.6963(4) 0.0762(11) Uani 1 1 d . . . . . H9 H 0.416(3) 0.739(3) 0.766(3) 0.074(9) Uiso 1 1 d . . . . . B10 B 0.1765(5) 0.8173(5) 0.7236(4) 0.0775(12) Uani 1 1 d . . . . . H12 H 0.421(3) 0.581(3) 0.476(3) 0.065(9) Uiso 1 1 d . . . . . H11 H 0.094(3) 0.832(3) 0.390(3) 0.065(9) Uiso 1 1 d . . . . . H1 H 0.127(3) 0.831(3) 0.819(3) 0.079(10) Uiso 1 1 d . . . . . H10 H 0.309(3) 1.036(3) 0.548(3) 0.071(9) Uiso 1 1 d . . . . . H13 H 0.063(3) 1.017(4) 0.680(3) 0.081(10) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0721(13) 0.141(2) 0.1051(17) 0.0721(15) 0.0214(12) 0.0328(13) F2 0.1035(16) 0.1285(18) 0.0997(16) 0.0802(15) 0.0297(13) 0.0438(15) F3 0.1091(17) 0.0661(12) 0.1249(19) 0.0404(12) -0.0215(15) 0.0111(12) F4 0.133(2) 0.1211(18) 0.0661(13) 0.0309(12) 0.0397(13) -0.0141(15) F5 0.1057(17) 0.0816(14) 0.1094(18) 0.0207(12) -0.0449(14) 0.0144(13) F6 0.145(2) 0.0908(16) 0.0728(15) -0.0106(12) 0.0131(14) -0.0243(15) F7 0.0882(16) 0.147(2) 0.1158(19) 0.0507(16) 0.0467(14) 0.0291(16) F8 0.146(2) 0.149(2) 0.0863(16) 0.0809(16) 0.0190(15) 0.0160(18) F9 0.124(2) 0.1169(19) 0.0848(16) 0.0284(14) -0.0407(15) -0.0209(15) F10 0.150(2) 0.0591(13) 0.155(3) 0.0129(14) 0.014(2) 0.0213(15) C1 0.0567(17) 0.0518(16) 0.0504(16) 0.0193(13) 0.0036(14) -0.0073(14) C2 0.0519(16) 0.0503(15) 0.0573(17) 0.0236(13) 0.0023(13) -0.0030(13) C3 0.0505(16) 0.0529(16) 0.0557(17) 0.0229(13) 0.0069(14) -0.0062(13) C4 0.0542(16) 0.0540(16) 0.0515(16) 0.0240(13) 0.0028(13) -0.0062(13) C5 0.094(3) 0.074(2) 0.052(2) 0.0193(17) 0.0176(19) -0.016(2) C6 0.0548(18) 0.079(2) 0.063(2) 0.0339(17) 0.0060(16) 0.0004(17) C7 0.072(2) 0.072(2) 0.0543(18) 0.0335(16) 0.0062(16) -0.0014(18) C8 0.061(2) 0.078(2) 0.076(2) 0.0198(19) 0.0218(18) -0.0013(18) C9 0.067(2) 0.0570(19) 0.079(2) 0.0272(17) 0.0057(18) -0.0004(16) C10 0.064(2) 0.0608(19) 0.065(2) 0.0180(16) 0.0001(17) -0.0016(17) C11 0.089(3) 0.071(2) 0.061(2) 0.0064(18) 0.015(2) -0.021(2) C12 0.084(3) 0.0515(19) 0.095(3) 0.0182(19) 0.029(2) 0.0050(19) C13 0.079(2) 0.080(2) 0.060(2) 0.0234(18) -0.0067(18) -0.012(2) C14 0.089(3) 0.079(2) 0.061(2) 0.0369(18) 0.0008(19) -0.011(2) B1 0.059(2) 0.0534(19) 0.067(2) 0.0258(17) 0.0119(18) 0.0030(17) B2 0.058(2) 0.066(2) 0.063(2) 0.0357(18) -0.0043(17) -0.0018(19) B3 0.063(2) 0.069(2) 0.066(2) 0.0267(18) 0.0164(19) -0.0068(19) B4 0.066(2) 0.076(2) 0.054(2) 0.0283(18) -0.0052(18) -0.019(2) B5 0.079(3) 0.0509(19) 0.063(2) 0.0192(17) 0.0112(19) -0.0103(18) B6 0.081(3) 0.065(2) 0.067(2) 0.0184(19) 0.020(2) -0.001(2) B7 0.075(3) 0.074(2) 0.061(2) 0.0366(19) 0.0078(19) -0.012(2) B8 0.091(3) 0.073(2) 0.056(2) 0.0149(19) 0.009(2) -0.022(2) B9 0.083(3) 0.090(3) 0.062(2) 0.042(2) -0.009(2) -0.023(2) B10 0.087(3) 0.083(3) 0.055(2) 0.025(2) 0.012(2) -0.020(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 C6 C1 C7 114.1(3) . . ? C6 C1 C4 123.0(3) . . ? C7 C1 C4 122.8(3) . . ? C3 C2 B7 122.3(3) . . ? C3 C2 B3 123.2(3) . . ? B7 C2 B3 62.4(2) . . ? C3 C2 B2 118.0(2) . . ? B7 C2 B2 62.3(2) . . ? B3 C2 B2 112.3(3) . . ? C3 C2 B1 119.6(3) . . ? B7 C2 B1 111.9(2) . . ? B3 C2 B1 61.9(2) . . ? B2 C2 B1 109.0(2) . . ? C3 C2 C4 118.8(2) . . ? B7 C2 C4 108.7(2) . . ? B3 C2 C4 108.6(2) . . ? B2 C2 C4 58.82(18) . . ? B1 C2 C4 59.00(18) . . ? C9 C3 C10 113.6(3) . . ? C9 C3 C2 122.8(3) . . ? C10 C3 C2 123.4(3) . . ? C1 C4 B4 121.8(3) . . ? C1 C4 B5 122.6(2) . . ? B4 C4 B5 62.4(2) . . ? C1 C4 B2 118.8(2) . . ? B4 C4 B2 62.1(2) . . ? B5 C4 B2 111.9(3) . . ? C1 C4 B1 119.6(3) . . ? B4 C4 B1 112.1(2) . . ? B5 C4 B1 62.1(2) . . ? B2 C4 B1 108.7(2) . . ? C1 C4 C2 119.8(2) . . ? B4 C4 C2 108.4(2) . . ? B5 C4 C2 108.4(2) . . ? B2 C4 C2 58.65(18) . . ? B1 C4 C2 58.85(17) . . ? F4 C5 C14 121.2(4) . . ? F4 C5 C8 119.3(4) . . ? C14 C5 C8 119.4(3) . . ? F1 C6 C8 115.3(3) . . ? F1 C6 C1 121.8(3) . . ? C8 C6 C1 122.8(3) . . ? F2 C7 C14 115.5(3) . . ? F2 C7 C1 121.5(3) . . ? C14 C7 C1 122.9(3) . . ? F7 C8 C5 120.1(3) . . ? F7 C8 C6 119.8(4) . . ? C5 C8 C6 120.2(3) . . ? F3 C9 C12 115.6(3) . . ? F3 C9 C3 121.3(3) . . ? C12 C9 C3 123.0(4) . . ? F5 C10 C13 114.7(3) . . ? F5 C10 C3 121.7(3) . . ? C13 C10 C3 123.6(3) . . ? F6 C11 C13 121.2(4) . . ? F6 C11 C12 120.2(4) . . ? C13 C11 C12 118.6(3) . . ? F10 C12 C11 120.2(4) . . ? F10 C12 C9 119.2(4) . . ? C11 C12 C9 120.5(3) . . ? F9 C13 C11 119.5(3) . . ? F9 C13 C10 119.9(3) . . ? C11 C13 C10 120.5(4) . . ? F8 C14 C5 120.2(3) . . ? F8 C14 C7 119.3(3) . . ? C5 C14 C7 120.4(3) . . ? C2 B1 C4 62.15(18) . . ? C2 B1 B6 105.6(3) . . ? C4 B1 B6 105.6(3) . . ? C2 B1 B3 57.9(2) . . ? C4 B1 B3 107.9(3) . . ? B6 B1 B3 60.1(2) . . ? C2 B1 B5 107.6(3) . . ? C4 B1 B5 57.7(2) . . ? B6 B1 B5 60.1(2) . . ? B3 B1 B5 108.5(3) . . ? C2 B1 H11 120.6(16) . . ? C4 B1 H11 117.7(17) . . ? B6 B1 H11 127.0(16) . . ? B3 B1 H11 125.1(17) . . ? B5 B1 H11 120.8(17) . . ? C2 B2 C4 62.53(18) . . ? C2 B2 B9 105.9(3) . . ? C4 B2 B9 106.1(3) . . ? C2 B2 B4 108.2(3) . . ? C4 B2 B4 58.0(2) . . ? B9 B2 B4 60.4(2) . . ? C2 B2 B7 57.9(2) . . ? C4 B2 B7 108.1(3) . . ? B9 B2 B7 60.0(2) . . ? B4 B2 B7 108.6(3) . . ? C2 B2 H12 118.2(17) . . ? C4 B2 H12 118.7(17) . . ? B9 B2 H12 127.4(17) . . ? B4 B2 H12 123.3(17) . . ? B7 B2 H12 122.7(17) . . ? C2 B3 B7 58.7(2) . . ? C2 B3 B10 106.4(3) . . ? B7 B3 B10 60.0(2) . . ? C2 B3 B6 107.0(3) . . ? B7 B3 B6 107.7(3) . . ? B10 B3 B6 59.8(3) . . ? C2 B3 B1 60.15(19) . . ? B7 B3 B1 107.5(3) . . ? B10 B3 B1 107.5(3) . . ? B6 B3 B1 59.7(2) . . ? C2 B3 H3 115.2(18) . . ? B7 B3 H3 123.3(18) . . ? B10 B3 H3 130.8(19) . . ? B6 B3 H3 125.3(18) . . ? B1 B3 H3 115.2(19) . . ? C4 B4 B5 58.8(2) . . ? C4 B4 B2 60.0(2) . . ? B5 B4 B2 107.3(3) . . ? C4 B4 B9 106.9(3) . . ? B5 B4 B9 107.8(3) . . ? B2 B4 B9 59.4(2) . . ? C4 B4 B8 106.1(3) . . ? B5 B4 B8 59.7(2) . . ? B2 B4 B8 107.2(3) . . ? B9 B4 B8 60.2(2) . . ? C4 B4 H4 118.3(16) . . ? B5 B4 H4 123.8(16) . . ? B2 B4 H4 117.3(16) . . ? B9 B4 H4 123.3(16) . . ? B8 B4 H4 128.1(16) . . ? C4 B5 B8 106.8(3) . . ? C4 B5 B4 58.8(2) . . ? B8 B5 B4 60.6(2) . . ? C4 B5 B6 107.2(3) . . ? B8 B5 B6 59.6(2) . . ? B4 B5 B6 108.1(3) . . ? C4 B5 B1 60.21(19) . . ? B8 B5 B1 107.3(3) . . ? B4 B5 B1 107.7(3) . . ? B6 B5 B1 59.7(2) . . ? C4 B5 H10 116.4(16) . . ? B8 B5 H10 127.9(17) . . ? B4 B5 H10 120.8(17) . . ? B6 B5 H10 126.0(16) . . ? B1 B5 H10 118.5(17) . . ? B8 B6 B10 60.3(3) . . ? B8 B6 B1 108.1(3) . . ? B10 B6 B1 108.0(3) . . ? B8 B6 B3 108.5(3) . . ? B10 B6 B3 60.0(2) . . ? B1 B6 B3 60.2(2) . . ? B8 B6 B5 59.9(2) . . ? B10 B6 B5 108.3(3) . . ? B1 B6 B5 60.3(2) . . ? B3 B6 B5 108.7(3) . . ? B8 B6 H13 122.3(18) . . ? B10 B6 H13 123.8(18) . . ? B1 B6 H13 119.9(18) . . ? B3 B6 H13 121.9(18) . . ? B5 B6 H13 119.7(18) . . ? C2 B7 B3 58.9(2) . . ? C2 B7 B9 107.0(3) . . ? B3 B7 B9 108.5(3) . . ? C2 B7 B10 106.7(3) . . ? B3 B7 B10 60.2(2) . . ? B9 B7 B10 60.5(3) . . ? C2 B7 B2 59.80(19) . . ? B3 B7 B2 107.5(3) . . ? B9 B7 B2 59.5(2) . . ? B10 B7 B2 107.7(3) . . ? C2 B7 H7 116.5(18) . . ? B3 B7 H7 119.4(18) . . ? B9 B7 H7 126.7(19) . . ? B10 B7 H7 126.7(18) . . ? B2 B7 H7 120.1(18) . . ? B6 B8 B5 60.5(3) . . ? B6 B8 B10 60.1(3) . . ? B5 B8 B10 108.6(3) . . ? B6 B8 B4 108.1(3) . . ? B5 B8 B4 59.7(2) . . ? B10 B8 B4 108.3(3) . . ? B6 B8 B9 107.7(3) . . ? B5 B8 B9 107.5(3) . . ? B10 B8 B9 60.1(3) . . ? B4 B8 B9 59.7(2) . . ? B6 B8 H8 120.9(18) . . ? B5 B8 H8 119.4(19) . . ? B10 B8 H8 123.1(19) . . ? B4 B8 H8 121.1(19) . . ? B9 B8 H8 123.9(18) . . ? B2 B9 B7 60.6(2) . . ? B2 B9 B4 60.3(2) . . ? B7 B9 B4 109.0(3) . . ? B2 B9 B10 107.9(3) . . ? B7 B9 B10 59.8(2) . . ? B4 B9 B10 108.1(3) . . ? B2 B9 B8 107.7(3) . . ? B7 B9 B8 107.7(3) . . ? B4 B9 B8 60.0(2) . . ? B10 B9 B8 59.6(3) . . ? B2 B9 H9 118.4(16) . . ? B7 B9 H9 118.5(17) . . ? B4 B9 H9 122.0(17) . . ? B10 B9 H9 123.3(17) . . ? B8 B9 H9 125.9(17) . . ? B6 B10 B7 107.8(3) . . ? B6 B10 B3 60.2(2) . . ? B7 B10 B3 59.8(2) . . ? B6 B10 B8 59.6(3) . . ? B7 B10 B8 108.2(3) . . ? B3 B10 B8 108.1(3) . . ? B6 B10 B9 107.5(3) . . ? B7 B10 B9 59.7(2) . . ? B3 B10 B9 107.5(3) . . ? B8 B10 B9 60.3(3) . . ? B6 B10 H1 122.6(16) . . ? B7 B10 H1 120.8(16) . . ? B3 B10 H1 121.1(17) . . ? B8 B10 H1 122.6(17) . . ? B9 B10 H1 122.0(16) . . ? 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 C6 1.329(4) . ? F2 C7 1.325(4) . ? F3 C9 1.331(4) . ? F4 C5 1.345(4) . ? F5 C10 1.331(4) . ? F6 C11 1.329(4) . ? F7 C8 1.328(4) . ? F8 C14 1.338(4) . ? F9 C13 1.337(4) . ? F10 C12 1.329(4) . ? C1 C6 1.388(4) . ? C1 C7 1.400(4) . ? C1 C4 1.504(4) . ? C2 C3 1.505(4) . ? C2 B7 1.694(5) . ? C2 B3 1.698(5) . ? C2 B2 1.729(5) . ? C2 B1 1.738(4) . ? C2 C4 1.796(4) . ? C3 C9 1.389(4) . ? C3 C10 1.393(4) . ? C4 B4 1.696(5) . ? C4 B5 1.696(5) . ? C4 B2 1.732(4) . ? C4 B1 1.741(5) . ? C5 C14 1.347(5) . ? C5 C8 1.362(5) . ? C6 C8 1.381(5) . ? C7 C14 1.375(5) . ? C9 C12 1.380(5) . ? C10 C13 1.371(5) . ? C11 C13 1.353(5) . ? C11 C12 1.364(6) . ? B1 B6 1.761(6) . ? B1 B3 1.769(5) . ? B1 B5 1.772(6) . ? B1 H11 1.05(3) . ? B2 B9 1.752(6) . ? B2 B4 1.768(6) . ? B2 B7 1.772(6) . ? B2 H12 1.00(3) . ? B3 B7 1.756(6) . ? B3 B10 1.764(6) . ? B3 B6 1.768(6) . ? B3 H3 1.05(4) . ? B4 B5 1.758(6) . ? B4 B9 1.769(6) . ? B4 B8 1.775(6) . ? B4 H4 1.07(3) . ? B5 B8 1.758(6) . ? B5 B6 1.768(6) . ? B5 H10 1.07(3) . ? B6 B8 1.753(7) . ? B6 B10 1.760(7) . ? B6 H13 1.12(3) . ? B7 B9 1.761(6) . ? B7 B10 1.761(6) . ? B7 H7 1.07(3) . ? B8 B10 1.765(6) . ? B8 B9 1.778(6) . ? B8 H8 1.10(4) . ? B9 B10 1.775(7) . ? B9 H9 1.11(3) . ? B10 H1 1.15(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag B7 C2 C3 C9 -44.9(4) . . . . ? B3 C2 C3 C9 -120.9(3) . . . . ? B2 C2 C3 C9 28.5(4) . . . . ? B1 C2 C3 C9 165.0(3) . . . . ? C4 C2 C3 C9 96.4(3) . . . . ? B7 C2 C3 C10 130.2(3) . . . . ? B3 C2 C3 C10 54.2(4) . . . . ? B2 C2 C3 C10 -156.4(3) . . . . ? B1 C2 C3 C10 -19.9(4) . . . . ? C4 C2 C3 C10 -88.5(3) . . . . ? C6 C1 C4 B4 48.0(4) . . . . ? C7 C1 C4 B4 -128.0(3) . . . . ? C6 C1 C4 B5 123.5(3) . . . . ? C7 C1 C4 B5 -52.5(4) . . . . ? C6 C1 C4 B2 -25.3(4) . . . . ? C7 C1 C4 B2 158.7(3) . . . . ? C6 C1 C4 B1 -162.5(3) . . . . ? C7 C1 C4 B1 21.5(4) . . . . ? C6 C1 C4 C2 -93.6(3) . . . . ? C7 C1 C4 C2 90.4(3) . . . . ? C3 C2 C4 C1 0.5(4) . . . . ? B7 C2 C4 C1 146.5(3) . . . . ? B3 C2 C4 C1 -147.2(3) . . . . ? B2 C2 C4 C1 107.5(3) . . . . ? B1 C2 C4 C1 -108.6(3) . . . . ? C3 C2 C4 B4 -145.7(3) . . . . ? B7 C2 C4 B4 0.3(3) . . . . ? B3 C2 C4 B4 66.6(3) . . . . ? B2 C2 C4 B4 -38.7(2) . . . . ? B1 C2 C4 B4 105.2(3) . . . . ? C3 C2 C4 B5 148.1(3) . . . . ? B7 C2 C4 B5 -65.9(3) . . . . ? B3 C2 C4 B5 0.4(3) . . . . ? B2 C2 C4 B5 -104.9(3) . . . . ? B1 C2 C4 B5 39.0(3) . . . . ? C3 C2 C4 B2 -107.0(3) . . . . ? B7 C2 C4 B2 39.0(2) . . . . ? B3 C2 C4 B2 105.3(3) . . . . ? B1 C2 C4 B2 143.9(3) . . . . ? C3 C2 C4 B1 109.1(3) . . . . ? B7 C2 C4 B1 -104.8(3) . . . . ? B3 C2 C4 B1 -38.6(3) . . . . ? B2 C2 C4 B1 -143.9(3) . . . . ? C7 C1 C6 F1 174.0(3) . . . . ? C4 C1 C6 F1 -2.3(5) . . . . ? C7 C1 C6 C8 -4.1(5) . . . . ? C4 C1 C6 C8 179.6(3) . . . . ? C6 C1 C7 F2 -173.5(3) . . . . ? C4 C1 C7 F2 2.9(5) . . . . ? C6 C1 C7 C14 3.5(5) . . . . ? C4 C1 C7 C14 179.9(3) . . . . ? F4 C5 C8 F7 0.9(5) . . . . ? C14 C5 C8 F7 -177.6(3) . . . . ? F4 C5 C8 C6 179.8(3) . . . . ? C14 C5 C8 C6 1.3(6) . . . . ? F1 C6 C8 F7 2.6(5) . . . . ? C1 C6 C8 F7 -179.2(3) . . . . ? F1 C6 C8 C5 -176.3(3) . . . . ? C1 C6 C8 C5 1.8(5) . . . . ? C10 C3 C9 F3 -172.8(3) . . . . ? C2 C3 C9 F3 2.7(5) . . . . ? C10 C3 C9 C12 3.8(5) . . . . ? C2 C3 C9 C12 179.4(3) . . . . ? C9 C3 C10 F5 174.4(3) . . . . ? C2 C3 C10 F5 -1.1(5) . . . . ? C9 C3 C10 C13 -4.1(5) . . . . ? C2 C3 C10 C13 -179.6(3) . . . . ? F6 C11 C12 F10 -0.5(6) . . . . ? C13 C11 C12 F10 177.6(3) . . . . ? F6 C11 C12 C9 -179.0(3) . . . . ? C13 C11 C12 C9 -0.9(6) . . . . ? F3 C9 C12 F10 -3.1(5) . . . . ? C3 C9 C12 F10 180.0(3) . . . . ? F3 C9 C12 C11 175.3(3) . . . . ? C3 C9 C12 C11 -1.5(6) . . . . ? F6 C11 C13 F9 0.8(6) . . . . ? C12 C11 C13 F9 -177.3(3) . . . . ? F6 C11 C13 C10 178.7(3) . . . . ? C12 C11 C13 C10 0.6(6) . . . . ? F5 C10 C13 F9 1.3(5) . . . . ? C3 C10 C13 F9 180.0(3) . . . . ? F5 C10 C13 C11 -176.6(3) . . . . ? C3 C10 C13 C11 2.1(6) . . . . ? F4 C5 C14 F8 -0.7(6) . . . . ? C8 C5 C14 F8 177.8(3) . . . . ? F4 C5 C14 C7 179.7(3) . . . . ? C8 C5 C14 C7 -1.8(6) . . . . ? F2 C7 C14 F8 -3.2(5) . . . . ? C1 C7 C14 F8 179.7(3) . . . . ? F2 C7 C14 C5 176.4(3) . . . . ? C1 C7 C14 C5 -0.8(6) . . . . ? C3 C2 B1 C4 -107.7(3) . . . . ? B7 C2 B1 C4 99.3(3) . . . . ? B3 C2 B1 C4 137.9(3) . . . . ? B2 C2 B1 C4 32.3(2) . . . . ? C3 C2 B1 B6 152.5(3) . . . . ? B7 C2 B1 B6 -0.5(3) . . . . ? B3 C2 B1 B6 38.2(3) . . . . ? B2 C2 B1 B6 -67.5(3) . . . . ? C4 C2 B1 B6 -99.7(3) . . . . ? C3 C2 B1 B3 114.3(3) . . . . ? B7 C2 B1 B3 -38.7(3) . . . . ? B2 C2 B1 B3 -105.7(3) . . . . ? C4 C2 B1 B3 -137.9(3) . . . . ? C3 C2 B1 B5 -144.5(3) . . . . ? B7 C2 B1 B5 62.5(3) . . . . ? B3 C2 B1 B5 101.2(3) . . . . ? B2 C2 B1 B5 -4.5(3) . . . . ? C4 C2 B1 B5 -36.8(2) . . . . ? C1 C4 B1 C2 108.9(3) . . . . ? B4 C4 B1 C2 -98.8(3) . . . . ? B5 C4 B1 C2 -137.5(3) . . . . ? B2 C4 B1 C2 -32.1(2) . . . . ? C1 C4 B1 B6 -151.5(3) . . . . ? B4 C4 B1 B6 0.8(3) . . . . ? B5 C4 B1 B6 -37.9(3) . . . . ? B2 C4 B1 B6 67.5(3) . . . . ? C2 C4 B1 B6 99.6(3) . . . . ? C1 C4 B1 B3 145.5(3) . . . . ? B4 C4 B1 B3 -62.2(3) . . . . ? B5 C4 B1 B3 -100.9(3) . . . . ? B2 C4 B1 B3 4.5(3) . . . . ? C2 C4 B1 B3 36.6(2) . . . . ? C1 C4 B1 B5 -113.6(3) . . . . ? B4 C4 B1 B5 38.7(3) . . . . ? B2 C4 B1 B5 105.4(3) . . . . ? C2 C4 B1 B5 137.5(3) . . . . ? C3 C2 B2 C4 108.4(3) . . . . ? B7 C2 B2 C4 -137.7(3) . . . . ? B3 C2 B2 C4 -99.0(3) . . . . ? B1 C2 B2 C4 -32.3(2) . . . . ? C3 C2 B2 B9 -151.4(3) . . . . ? B7 C2 B2 B9 -37.5(3) . . . . ? B3 C2 B2 B9 1.2(3) . . . . ? B1 C2 B2 B9 67.9(3) . . . . ? C4 C2 B2 B9 100.2(3) . . . . ? C3 C2 B2 B4 145.2(3) . . . . ? B7 C2 B2 B4 -100.9(3) . . . . ? B3 C2 B2 B4 -62.2(3) . . . . ? B1 C2 B2 B4 4.5(3) . . . . ? C4 C2 B2 B4 36.8(2) . . . . ? C3 C2 B2 B7 -113.9(3) . . . . ? B3 C2 B2 B7 38.7(3) . . . . ? B1 C2 B2 B7 105.4(3) . . . . ? C4 C2 B2 B7 137.7(3) . . . . ? C1 C4 B2 C2 -109.2(3) . . . . ? B4 C4 B2 C2 137.9(3) . . . . ? B5 C4 B2 C2 98.8(3) . . . . ? B1 C4 B2 C2 32.2(2) . . . . ? C1 C4 B2 B9 151.0(3) . . . . ? B4 C4 B2 B9 38.0(3) . . . . ? B5 C4 B2 B9 -1.0(4) . . . . ? B1 C4 B2 B9 -67.6(3) . . . . ? C2 C4 B2 B9 -99.9(3) . . . . ? C1 C4 B2 B4 112.9(3) . . . . ? B5 C4 B2 B4 -39.0(3) . . . . ? B1 C4 B2 B4 -105.7(3) . . . . ? C2 C4 B2 B4 -137.9(3) . . . . ? C1 C4 B2 B7 -146.0(3) . . . . ? B4 C4 B2 B7 101.0(3) . . . . ? B5 C4 B2 B7 62.0(3) . . . . ? B1 C4 B2 B7 -4.6(3) . . . . ? C2 C4 B2 B7 -36.8(2) . . . . ? C3 C2 B3 B7 112.2(3) . . . . ? B2 C2 B3 B7 -38.7(3) . . . . ? B1 C2 B3 B7 -139.1(3) . . . . ? C4 C2 B3 B7 -101.8(3) . . . . ? C3 C2 B3 B10 150.2(3) . . . . ? B7 C2 B3 B10 38.0(3) . . . . ? B2 C2 B3 B10 -0.7(4) . . . . ? B1 C2 B3 B10 -101.1(3) . . . . ? C4 C2 B3 B10 -63.8(3) . . . . ? C3 C2 B3 B6 -147.1(3) . . . . ? B7 C2 B3 B6 100.7(3) . . . . ? B2 C2 B3 B6 62.0(4) . . . . ? B1 C2 B3 B6 -38.4(3) . . . . ? C4 C2 B3 B6 -1.1(3) . . . . ? C3 C2 B3 B1 -108.7(3) . . . . ? B7 C2 B3 B1 139.1(3) . . . . ? B2 C2 B3 B1 100.4(3) . . . . ? C4 C2 B3 B1 37.3(2) . . . . ? C4 B1 B3 C2 -38.5(2) . . . . ? B6 B1 B3 C2 -136.6(3) . . . . ? B5 B1 B3 C2 -99.6(3) . . . . ? C2 B1 B3 B7 35.9(2) . . . . ? C4 B1 B3 B7 -2.6(4) . . . . ? B6 B1 B3 B7 -100.6(3) . . . . ? B5 B1 B3 B7 -63.6(3) . . . . ? C2 B1 B3 B10 99.2(3) . . . . ? C4 B1 B3 B10 60.7(3) . . . . ? B6 B1 B3 B10 -37.3(3) . . . . ? B5 B1 B3 B10 -0.4(3) . . . . ? C2 B1 B3 B6 136.6(3) . . . . ? C4 B1 B3 B6 98.1(3) . . . . ? B5 B1 B3 B6 37.0(3) . . . . ? C1 C4 B4 B5 113.1(3) . . . . ? B2 C4 B4 B5 -138.7(3) . . . . ? B1 C4 B4 B5 -38.5(3) . . . . ? C2 C4 B4 B5 -101.6(2) . . . . ? C1 C4 B4 B2 -108.2(3) . . . . ? B5 C4 B4 B2 138.7(3) . . . . ? B1 C4 B4 B2 100.2(3) . . . . ? C2 C4 B4 B2 37.1(2) . . . . ? C1 C4 B4 B9 -146.0(3) . . . . ? B5 C4 B4 B9 101.0(3) . . . . ? B2 C4 B4 B9 -37.8(3) . . . . ? B1 C4 B4 B9 62.4(3) . . . . ? C2 C4 B4 B9 -0.6(3) . . . . ? C1 C4 B4 B8 151.0(3) . . . . ? B5 C4 B4 B8 37.9(3) . . . . ? B2 C4 B4 B8 -100.9(3) . . . . ? B1 C4 B4 B8 -0.7(3) . . . . ? C2 C4 B4 B8 -63.7(3) . . . . ? C2 B2 B4 C4 -38.8(2) . . . . ? B9 B2 B4 C4 -137.1(3) . . . . ? B7 B2 B4 C4 -100.1(3) . . . . ? C2 B2 B4 B5 -2.6(4) . . . . ? C4 B2 B4 B5 36.2(2) . . . . ? B9 B2 B4 B5 -100.9(3) . . . . ? B7 B2 B4 B5 -63.9(3) . . . . ? C2 B2 B4 B9 98.3(3) . . . . ? C4 B2 B4 B9 137.1(3) . . . . ? B7 B2 B4 B9 37.0(3) . . . . ? C2 B2 B4 B8 60.2(3) . . . . ? C4 B2 B4 B8 99.0(3) . . . . ? B9 B2 B4 B8 -38.1(3) . . . . ? B7 B2 B4 B8 -1.1(4) . . . . ? C1 C4 B5 B8 -150.3(3) . . . . ? B4 C4 B5 B8 -38.5(3) . . . . ? B2 C4 B5 B8 0.4(4) . . . . ? B1 C4 B5 B8 100.7(3) . . . . ? C2 C4 B5 B8 63.2(3) . . . . ? C1 C4 B5 B4 -111.8(3) . . . . ? B2 C4 B5 B4 38.9(3) . . . . ? B1 C4 B5 B4 139.2(3) . . . . ? C2 C4 B5 B4 101.7(2) . . . . ? C1 C4 B5 B6 147.0(3) . . . . ? B4 C4 B5 B6 -101.1(3) . . . . ? B2 C4 B5 B6 -62.2(4) . . . . ? B1 C4 B5 B6 38.1(3) . . . . ? C2 C4 B5 B6 0.5(3) . . . . ? C1 C4 B5 B1 109.0(3) . . . . ? B4 C4 B5 B1 -139.2(3) . . . . ? B2 C4 B5 B1 -100.3(3) . . . . ? C2 C4 B5 B1 -37.5(2) . . . . ? B2 B4 B5 C4 -36.7(2) . . . . ? B9 B4 B5 C4 -99.3(3) . . . . ? B8 B4 B5 C4 -136.9(3) . . . . ? C4 B4 B5 B8 136.9(3) . . . . ? B2 B4 B5 B8 100.2(3) . . . . ? B9 B4 B5 B8 37.6(3) . . . . ? C4 B4 B5 B6 99.6(3) . . . . ? B2 B4 B5 B6 62.9(3) . . . . ? B9 B4 B5 B6 0.3(4) . . . . ? B8 B4 B5 B6 -37.3(3) . . . . ? C4 B4 B5 B1 36.5(2) . . . . ? B2 B4 B5 B1 -0.2(4) . . . . ? B9 B4 B5 B1 -62.8(3) . . . . ? B8 B4 B5 B1 -100.3(3) . . . . ? C2 B1 B5 C4 38.8(2) . . . . ? B6 B1 B5 C4 137.0(3) . . . . ? B3 B1 B5 C4 100.0(3) . . . . ? C2 B1 B5 B8 -61.0(3) . . . . ? C4 B1 B5 B8 -99.8(3) . . . . ? B6 B1 B5 B8 37.1(3) . . . . ? B3 B1 B5 B8 0.1(3) . . . . ? C2 B1 B5 B4 2.9(3) . . . . ? C4 B1 B5 B4 -35.9(2) . . . . ? B6 B1 B5 B4 101.1(3) . . . . ? B3 B1 B5 B4 64.1(3) . . . . ? C2 B1 B5 B6 -98.2(3) . . . . ? C4 B1 B5 B6 -137.0(3) . . . . ? B3 B1 B5 B6 -37.0(3) . . . . ? C2 B1 B6 B8 64.1(3) . . . . ? C4 B1 B6 B8 -0.7(4) . . . . ? B3 B1 B6 B8 101.4(3) . . . . ? B5 B1 B6 B8 -37.5(3) . . . . ? C2 B1 B6 B10 0.3(4) . . . . ? C4 B1 B6 B10 -64.5(3) . . . . ? B3 B1 B6 B10 37.6(3) . . . . ? B5 B1 B6 B10 -101.3(3) . . . . ? C2 B1 B6 B3 -37.2(3) . . . . ? C4 B1 B6 B3 -102.0(3) . . . . ? B5 B1 B6 B3 -138.8(3) . . . . ? C2 B1 B6 B5 101.6(3) . . . . ? C4 B1 B6 B5 36.8(2) . . . . ? B3 B1 B6 B5 138.8(3) . . . . ? C2 B3 B6 B8 -62.1(4) . . . . ? B7 B3 B6 B8 -0.3(4) . . . . ? B10 B3 B6 B8 37.3(3) . . . . ? B1 B3 B6 B8 -100.7(3) . . . . ? C2 B3 B6 B10 -99.4(3) . . . . ? B7 B3 B6 B10 -37.6(3) . . . . ? B1 B3 B6 B10 -138.0(3) . . . . ? C2 B3 B6 B1 38.6(3) . . . . ? B7 B3 B6 B1 100.4(3) . . . . ? B10 B3 B6 B1 138.0(3) . . . . ? C2 B3 B6 B5 1.5(4) . . . . ? B7 B3 B6 B5 63.2(4) . . . . ? B10 B3 B6 B5 100.8(3) . . . . ? B1 B3 B6 B5 -37.1(3) . . . . ? C4 B5 B6 B8 99.8(3) . . . . ? B4 B5 B6 B8 37.8(3) . . . . ? B1 B5 B6 B8 138.1(3) . . . . ? C4 B5 B6 B10 62.4(4) . . . . ? B8 B5 B6 B10 -37.3(3) . . . . ? B4 B5 B6 B10 0.4(4) . . . . ? B1 B5 B6 B10 100.7(3) . . . . ? C4 B5 B6 B1 -38.3(3) . . . . ? B8 B5 B6 B1 -138.1(3) . . . . ? B4 B5 B6 B1 -100.3(3) . . . . ? C4 B5 B6 B3 -1.2(4) . . . . ? B8 B5 B6 B3 -101.0(3) . . . . ? B4 B5 B6 B3 -63.2(4) . . . . ? B1 B5 B6 B3 37.1(3) . . . . ? C3 C2 B7 B3 -113.6(3) . . . . ? B2 C2 B7 B3 139.2(3) . . . . ? B1 C2 B7 B3 38.5(3) . . . . ? C4 C2 B7 B3 101.8(2) . . . . ? C3 C2 B7 B9 144.7(3) . . . . ? B3 C2 B7 B9 -101.7(3) . . . . ? B2 C2 B7 B9 37.5(3) . . . . ? B1 C2 B7 B9 -63.2(3) . . . . ? C4 C2 B7 B9 0.1(3) . . . . ? C3 C2 B7 B10 -151.8(3) . . . . ? B3 C2 B7 B10 -38.1(3) . . . . ? B2 C2 B7 B10 101.1(3) . . . . ? B1 C2 B7 B10 0.4(4) . . . . ? C4 C2 B7 B10 63.6(3) . . . . ? C3 C2 B7 B2 107.2(3) . . . . ? B3 C2 B7 B2 -139.2(3) . . . . ? B1 C2 B7 B2 -100.7(3) . . . . ? C4 C2 B7 B2 -37.4(2) . . . . ? B10 B3 B7 C2 -137.0(3) . . . . ? B6 B3 B7 C2 -99.6(3) . . . . ? B1 B3 B7 C2 -36.6(2) . . . . ? C2 B3 B7 B9 99.2(3) . . . . ? B10 B3 B7 B9 -37.9(3) . . . . ? B6 B3 B7 B9 -0.4(4) . . . . ? B1 B3 B7 B9 62.6(3) . . . . ? C2 B3 B7 B10 137.0(3) . . . . ? B6 B3 B7 B10 37.5(3) . . . . ? B1 B3 B7 B10 100.5(3) . . . . ? C2 B3 B7 B2 36.3(2) . . . . ? B10 B3 B7 B2 -100.7(3) . . . . ? B6 B3 B7 B2 -63.2(3) . . . . ? B1 B3 B7 B2 -0.2(4) . . . . ? C4 B2 B7 C2 38.9(2) . . . . ? B9 B2 B7 C2 137.4(3) . . . . ? B4 B2 B7 C2 100.3(3) . . . . ? C2 B2 B7 B3 -35.9(2) . . . . ? C4 B2 B7 B3 3.0(4) . . . . ? B9 B2 B7 B3 101.5(3) . . . . ? B4 B2 B7 B3 64.4(3) . . . . ? C2 B2 B7 B9 -137.4(3) . . . . ? C4 B2 B7 B9 -98.5(3) . . . . ? B4 B2 B7 B9 -37.1(3) . . . . ? C2 B2 B7 B10 -99.4(3) . . . . ? C4 B2 B7 B10 -60.5(3) . . . . ? B9 B2 B7 B10 38.0(3) . . . . ? B4 B2 B7 B10 0.9(4) . . . . ? B10 B6 B8 B5 138.5(3) . . . . ? B1 B6 B8 B5 37.6(3) . . . . ? B3 B6 B8 B5 101.3(3) . . . . ? B1 B6 B8 B10 -100.9(3) . . . . ? B3 B6 B8 B10 -37.1(3) . . . . ? B5 B6 B8 B10 -138.5(3) . . . . ? B10 B6 B8 B4 101.2(3) . . . . ? B1 B6 B8 B4 0.3(4) . . . . ? B3 B6 B8 B4 64.0(4) . . . . ? B5 B6 B8 B4 -37.3(3) . . . . ? B10 B6 B8 B9 38.0(3) . . . . ? B1 B6 B8 B9 -62.8(4) . . . . ? B3 B6 B8 B9 0.9(4) . . . . ? B5 B6 B8 B9 -100.5(3) . . . . ? C4 B5 B8 B6 -100.5(3) . . . . ? B4 B5 B8 B6 -138.1(3) . . . . ? B1 B5 B8 B6 -37.2(3) . . . . ? C4 B5 B8 B10 -63.2(4) . . . . ? B4 B5 B8 B10 -100.8(3) . . . . ? B6 B5 B8 B10 37.3(3) . . . . ? B1 B5 B8 B10 0.1(4) . . . . ? C4 B5 B8 B4 37.6(3) . . . . ? B6 B5 B8 B4 138.1(3) . . . . ? B1 B5 B8 B4 100.9(3) . . . . ? C4 B5 B8 B9 0.4(4) . . . . ? B4 B5 B8 B9 -37.3(3) . . . . ? B6 B5 B8 B9 100.9(3) . . . . ? B1 B5 B8 B9 63.7(4) . . . . ? C4 B4 B8 B6 0.2(4) . . . . ? B5 B4 B8 B6 37.7(3) . . . . ? B2 B4 B8 B6 -62.6(4) . . . . ? B9 B4 B8 B6 -100.4(3) . . . . ? C4 B4 B8 B5 -37.5(2) . . . . ? B2 B4 B8 B5 -100.3(3) . . . . ? B9 B4 B8 B5 -138.0(3) . . . . ? C4 B4 B8 B10 63.8(4) . . . . ? B5 B4 B8 B10 101.3(3) . . . . ? B2 B4 B8 B10 0.9(4) . . . . ? B9 B4 B8 B10 -36.8(3) . . . . ? C4 B4 B8 B9 100.6(3) . . . . ? B5 B4 B8 B9 138.0(3) . . . . ? B2 B4 B8 B9 37.7(3) . . . . ? C2 B2 B9 B7 36.5(3) . . . . ? C4 B2 B9 B7 101.9(3) . . . . ? B4 B2 B9 B7 138.8(3) . . . . ? C2 B2 B9 B4 -102.3(3) . . . . ? C4 B2 B9 B4 -36.9(3) . . . . ? B7 B2 B9 B4 -138.8(3) . . . . ? C2 B2 B9 B10 -1.2(4) . . . . ? C4 B2 B9 B10 64.1(3) . . . . ? B4 B2 B9 B10 101.0(3) . . . . ? B7 B2 B9 B10 -37.8(3) . . . . ? C2 B2 B9 B8 -64.1(3) . . . . ? C4 B2 B9 B8 1.2(4) . . . . ? B4 B2 B9 B8 38.1(3) . . . . ? B7 B2 B9 B8 -100.7(3) . . . . ? C2 B7 B9 B2 -37.7(3) . . . . ? B3 B7 B9 B2 -99.9(3) . . . . ? B10 B7 B9 B2 -137.6(3) . . . . ? C2 B7 B9 B4 -0.5(4) . . . . ? B3 B7 B9 B4 -62.6(4) . . . . ? B10 B7 B9 B4 -100.4(3) . . . . ? B2 B7 B9 B4 37.2(3) . . . . ? C2 B7 B9 B10 99.9(3) . . . . ? B3 B7 B9 B10 37.7(3) . . . . ? B2 B7 B9 B10 137.6(3) . . . . ? C2 B7 B9 B8 63.1(3) . . . . ? B3 B7 B9 B8 0.9(4) . . . . ? B10 B7 B9 B8 -36.8(3) . . . . ? B2 B7 B9 B8 100.8(3) . . . . ? C4 B4 B9 B2 38.0(3) . . . . ? B5 B4 B9 B2 99.9(3) . . . . ? B8 B4 B9 B2 137.2(3) . . . . ? C4 B4 B9 B7 0.7(4) . . . . ? B5 B4 B9 B7 62.6(4) . . . . ? B2 B4 B9 B7 -37.3(3) . . . . ? B8 B4 B9 B7 99.9(3) . . . . ? C4 B4 B9 B10 -62.7(3) . . . . ? B5 B4 B9 B10 -0.8(4) . . . . ? B2 B4 B9 B10 -100.7(3) . . . . ? B8 B4 B9 B10 36.5(3) . . . . ? C4 B4 B9 B8 -99.2(3) . . . . ? B5 B4 B9 B8 -37.3(3) . . . . ? B2 B4 B9 B8 -137.2(3) . . . . ? B6 B8 B9 B2 62.8(4) . . . . ? B5 B8 B9 B2 -1.0(4) . . . . ? B10 B8 B9 B2 100.8(3) . . . . ? B4 B8 B9 B2 -38.2(3) . . . . ? B6 B8 B9 B7 -1.1(4) . . . . ? B5 B8 B9 B7 -64.9(4) . . . . ? B10 B8 B9 B7 36.9(3) . . . . ? B4 B8 B9 B7 -102.2(3) . . . . ? B6 B8 B9 B4 101.0(3) . . . . ? B5 B8 B9 B4 37.2(3) . . . . ? B10 B8 B9 B4 139.0(3) . . . . ? B6 B8 B9 B10 -38.0(3) . . . . ? B5 B8 B9 B10 -101.8(3) . . . . ? B4 B8 B9 B10 -139.0(3) . . . . ? B8 B6 B10 B7 -101.1(3) . . . . ? B1 B6 B10 B7 -0.1(4) . . . . ? B3 B6 B10 B7 37.5(3) . . . . ? B5 B6 B10 B7 -63.9(4) . . . . ? B8 B6 B10 B3 -138.6(3) . . . . ? B1 B6 B10 B3 -37.6(3) . . . . ? B5 B6 B10 B3 -101.4(3) . . . . ? B1 B6 B10 B8 101.0(3) . . . . ? B3 B6 B10 B8 138.6(3) . . . . ? B5 B6 B10 B8 37.2(3) . . . . ? B8 B6 B10 B9 -38.1(3) . . . . ? B1 B6 B10 B9 62.9(4) . . . . ? B3 B6 B10 B9 100.5(3) . . . . ? B5 B6 B10 B9 -0.9(4) . . . . ? C2 B7 B10 B6 -0.2(4) . . . . ? B3 B7 B10 B6 -37.7(3) . . . . ? B9 B7 B10 B6 100.3(3) . . . . ? B2 B7 B10 B6 62.7(4) . . . . ? C2 B7 B10 B3 37.5(3) . . . . ? B9 B7 B10 B3 138.0(3) . . . . ? B2 B7 B10 B3 100.4(3) . . . . ? C2 B7 B10 B8 -63.2(4) . . . . ? B3 B7 B10 B8 -100.7(3) . . . . ? B9 B7 B10 B8 37.3(3) . . . . ? B2 B7 B10 B8 -0.3(4) . . . . ? C2 B7 B10 B9 -100.5(3) . . . . ? B3 B7 B10 B9 -138.0(3) . . . . ? B2 B7 B10 B9 -37.6(3) . . . . ? C2 B3 B10 B6 100.5(3) . . . . ? B7 B3 B10 B6 137.9(3) . . . . ? B1 B3 B10 B6 37.3(3) . . . . ? C2 B3 B10 B7 -37.4(3) . . . . ? B6 B3 B10 B7 -137.9(3) . . . . ? B1 B3 B10 B7 -100.5(3) . . . . ? C2 B3 B10 B8 63.6(4) . . . . ? B7 B3 B10 B8 101.0(3) . . . . ? B6 B3 B10 B8 -36.9(3) . . . . ? B1 B3 B10 B8 0.4(4) . . . . ? C2 B3 B10 B9 -0.1(4) . . . . ? B7 B3 B10 B9 37.3(3) . . . . ? B6 B3 B10 B9 -100.6(3) . . . . ? B1 B3 B10 B9 -63.3(3) . . . . ? B5 B8 B10 B6 -37.5(3) . . . . ? B4 B8 B10 B6 -100.8(3) . . . . ? B9 B8 B10 B6 -137.4(3) . . . . ? B6 B8 B10 B7 100.4(3) . . . . ? B5 B8 B10 B7 62.9(4) . . . . ? B4 B8 B10 B7 -0.4(4) . . . . ? B9 B8 B10 B7 -37.0(3) . . . . ? B6 B8 B10 B3 37.1(3) . . . . ? B5 B8 B10 B3 -0.4(4) . . . . ? B4 B8 B10 B3 -63.6(4) . . . . ? B9 B8 B10 B3 -100.3(3) . . . . ? B6 B8 B10 B9 137.4(3) . . . . ? B5 B8 B10 B9 99.9(3) . . . . ? B4 B8 B10 B9 36.6(3) . . . . ? B2 B9 B10 B6 -62.6(4) . . . . ? B7 B9 B10 B6 -100.8(3) . . . . ? B4 B9 B10 B6 1.1(4) . . . . ? B8 B9 B10 B6 37.8(3) . . . . ? B2 B9 B10 B7 38.1(3) . . . . ? B4 B9 B10 B7 101.9(3) . . . . ? B8 B9 B10 B7 138.6(3) . . . . ? B2 B9 B10 B3 0.8(4) . . . . ? B7 B9 B10 B3 -37.3(3) . . . . ? B4 B9 B10 B3 64.5(4) . . . . ? B8 B9 B10 B3 101.2(3) . . . . ? B2 B9 B10 B8 -100.4(3) . . . . ? B7 B9 B10 B8 -138.6(3) . . . . ? B4 B9 B10 B8 -36.7(3) . . . . ?