#------------------------------------------------------------------------------ #$Date: 2018-01-17 04:29:07 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205290 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548696.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_1548696 loop_ _publ_author_name 'Chan, Tek Long' 'Xie, Zuowei' _publ_section_title ; Synthesis, Structure and Aromaticity of Carborane-Fused Carbo- and Heterocycles ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C7SC04722C _journal_year 2018 _chemical_formula_sum 'C12 H20 B10' _chemical_formula_weight 272.38 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2017-10-31 deposited with the CCDC. 2018-01-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.919(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.039(3) _cell_length_b 14.627(4) _cell_length_c 11.432(3) _cell_measurement_reflns_used 1017 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.29 _cell_measurement_theta_min 2.27 _cell_volume 1666.5(8) _computing_cell_refinement 'BRUKRER SMART CCD DIFFRACTOMETER' _computing_data_collection 'BRUKRER SMART CCD DIFFRACTOMETER' _computing_data_reduction 'BRUKRER SMART CCD DIFFRACTOMETER' _computing_molecular_graphics 'BRUKER SHELXTL' _computing_publication_material 'BRUKER SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'BRUKRER SMART CCD DIFFRACTOMETER' _diffrn_measurement_method 'OMEGA SCAN' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_unetI/netI 0.0425 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 9036 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.246 _diffrn_reflns_theta_min 2.271 _exptl_absorpt_coefficient_mu 0.052 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.120388 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.086 _exptl_crystal_description block _exptl_crystal_F_000 568 _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.400 _refine_diff_density_max 0.213 _refine_diff_density_min -0.360 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 199 _refine_ls_number_reflns 3016 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0629 _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^)+(0.1085P)^2^+0.3984P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1704 _refine_ls_wR_factor_ref 0.1971 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2107 _reflns_number_total 3016 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7sc04722c2.cif _cod_data_source_block 2 _cod_original_cell_volume 1666.4(9) _cod_database_code 1548696 _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 0.974 _shelx_estimated_absorpt_t_max 0.980 _shelxl_version_number 2014/6 _shelx_res_file ; TITL P in P2(1)/n CELL 0.71073 10.0388 14.6273 11.4318 90.000 96.919 90.000 ZERR 4.00 0.0030 0.0043 0.0034 0.000 0.005 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B UNIT 48 80 40 REM C12 H20 B10 REM SADABS BLOCK COLOURLESS SIZE 0.50 0.50 0.40 omit -3 50.5 L.S. 4 ACTA FMAP 2 PLAN 20 WGHT 0.108500 0.398400 FVAR 0.79631 C1 1 0.612694 0.293897 0.394115 11.00000 0.04679 0.05031 = 0.05816 0.01206 0.00232 0.00751 C2 1 0.715935 0.207675 0.402529 11.00000 0.04275 0.04742 = 0.04040 0.00390 0.00227 0.00440 C3 1 0.631121 0.123028 0.423960 11.00000 0.04794 0.04587 = 0.05011 -0.00400 0.00020 -0.00277 AFIX 13 H3A 2 0.624583 0.085314 0.352644 11.00000 -1.20000 AFIX 0 C4 1 0.494754 0.162854 0.432690 11.00000 0.04076 0.06297 = 0.08062 0.01437 -0.00241 -0.00589 AFIX 43 H4A 2 0.422882 0.126701 0.448597 11.00000 -1.20000 AFIX 0 C5 1 0.482444 0.252201 0.416513 11.00000 0.04233 0.06593 = 0.07900 0.01758 0.00343 0.00817 C11 1 0.359465 0.310089 0.417411 11.00000 0.05729 0.10804 = 0.17230 0.05347 0.02573 0.03245 AFIX 33 H11A 2 0.381218 0.372687 0.403070 11.00000 -1.50000 H11B 2 0.291397 0.289484 0.356957 11.00000 -1.50000 H11C 2 0.326975 0.305189 0.492780 11.00000 -1.50000 AFIX 0 C12 1 0.690467 0.063950 0.526693 11.00000 0.04663 0.03477 = 0.05380 -0.00336 0.00655 -0.00249 C13 1 0.794180 0.004635 0.511197 11.00000 0.05327 0.04581 = 0.06465 -0.00387 0.01483 0.00156 AFIX 43 H13A 2 0.826456 0.001508 0.438385 11.00000 -1.20000 AFIX 0 C14 1 0.849997 -0.049653 0.602029 11.00000 0.05416 0.05045 = 0.09154 0.00695 0.00299 0.00849 AFIX 43 H14A 2 0.920238 -0.088854 0.590679 11.00000 -1.20000 AFIX 0 C15 1 0.802462 -0.046261 0.709571 11.00000 0.07796 0.05349 = 0.07154 0.01372 -0.00873 -0.00187 AFIX 43 H15A 2 0.840284 -0.083123 0.771073 11.00000 -1.20000 AFIX 0 C16 1 0.699317 0.011504 0.725940 11.00000 0.09354 0.05560 = 0.05699 0.00333 0.01639 -0.00330 AFIX 43 H16A 2 0.666649 0.013708 0.798637 11.00000 -1.20000 AFIX 0 C17 1 0.643482 0.066567 0.634964 11.00000 0.06186 0.04748 = 0.06215 -0.00137 0.01698 0.00470 AFIX 43 H17A 2 0.573479 0.105807 0.646874 11.00000 -1.20000 AFIX 0 B3 3 0.666735 0.253933 0.265039 11.00000 0.06488 0.07804 = 0.04337 0.01208 -0.00014 0.00732 AFIX 153 H3 2 0.603232 0.219511 0.193096 11.00000 -1.20000 AFIX 0 B4 3 0.651094 0.371604 0.292643 11.00000 0.06626 0.07066 = 0.07577 0.03177 0.00075 0.00424 AFIX 153 H4 2 0.577057 0.414210 0.238753 11.00000 -1.20000 AFIX 0 B5 3 0.689685 0.391366 0.446153 11.00000 0.07950 0.04089 = 0.08447 0.01234 0.00578 0.00204 AFIX 153 H5 2 0.640756 0.446454 0.490689 11.00000 -1.20000 AFIX 0 B6 3 0.730739 0.285441 0.516906 11.00000 0.05857 0.04460 = 0.04744 0.00030 -0.00038 0.00317 AFIX 153 H6 2 0.708897 0.271293 0.607162 11.00000 -1.20000 AFIX 0 B7 3 0.833630 0.219415 0.308166 11.00000 0.05911 0.08570 = 0.05278 0.01269 0.01623 0.01052 AFIX 153 H7 2 0.879297 0.162362 0.264573 11.00000 -1.20000 AFIX 0 B8 3 0.795864 0.326556 0.238125 11.00000 0.07208 0.09854 = 0.06705 0.03461 0.01722 0.00470 AFIX 153 H8 2 0.818305 0.340287 0.147939 11.00000 -1.20000 AFIX 0 B9 3 0.811518 0.411643 0.348597 11.00000 0.07387 0.06839 = 0.10511 0.03743 0.00540 -0.01132 AFIX 153 H9 2 0.844225 0.481306 0.329681 11.00000 -1.20000 AFIX 0 B10 3 0.859741 0.358813 0.486838 11.00000 0.07171 0.05424 = 0.08406 0.01169 -0.01094 -0.01562 AFIX 153 H10 2 0.923666 0.393915 0.557913 11.00000 -1.20000 AFIX 0 B11 3 0.872708 0.239377 0.462245 11.00000 0.04225 0.05932 = 0.05896 0.01083 0.00093 -0.00181 AFIX 153 H11 2 0.943348 0.195087 0.517206 11.00000 -1.20000 AFIX 0 B12 3 0.924473 0.318837 0.359515 11.00000 0.05563 0.08964 = 0.09444 0.03712 0.01020 -0.01014 AFIX 153 H12 2 1.030978 0.327702 0.348204 11.00000 -1.20000 AFIX 0 HKLF 4 REM P in P2(1)/n REM R1 = 0.0629 for 2107 Fo > 4sig(Fo) and 0.0879 for all 3016 data REM 199 parameters refined using 0 restraints END WGHT 0.1071 0.4013 REM Highest difference peak 0.213, deepest hole -0.360, 1-sigma level 0.059 Q1 1 0.2704 0.2621 0.4382 11.00000 0.05 0.21 Q2 1 0.6627 0.2550 0.5875 11.00000 0.05 0.20 Q3 1 0.4033 0.3669 0.4972 11.00000 0.05 0.19 Q4 1 0.3438 0.3349 0.3187 11.00000 0.05 0.19 Q5 1 0.5640 0.2062 0.2323 11.00000 0.05 0.18 Q6 1 0.9295 0.1741 0.4895 11.00000 0.05 0.18 Q7 1 0.4943 0.2632 0.1310 11.00000 0.05 0.16 Q8 1 0.4982 0.0977 0.6189 11.00000 0.05 0.16 Q9 1 0.5511 0.3831 0.2276 11.00000 0.05 0.16 Q10 1 0.9215 0.2218 0.5567 11.00000 0.05 0.15 Q11 1 0.9949 0.3329 0.6231 11.00000 0.05 0.15 Q12 1 0.9075 0.3041 0.4427 11.00000 0.05 0.14 Q13 1 0.5756 0.2619 0.0726 11.00000 0.05 0.14 Q14 1 0.5935 0.4257 0.5034 11.00000 0.05 0.14 Q15 1 0.4613 0.2453 0.1573 11.00000 0.05 0.14 Q16 1 0.5026 0.3637 0.5857 11.00000 0.05 0.13 Q17 1 0.5333 0.5410 0.4465 11.00000 0.05 0.13 Q18 1 0.4480 0.0750 0.6578 11.00000 0.05 0.13 Q19 1 0.9854 0.1651 0.6058 11.00000 0.05 0.13 Q20 1 1.0351 0.2940 0.2199 11.00000 0.05 0.13 ; _shelx_res_checksum 42968 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 C1 C 0.6127(2) 0.29390(15) 0.39411(19) 0.0521(6) Uani 1 1 d . . C2 C 0.71594(19) 0.20767(14) 0.40253(16) 0.0437(5) Uani 1 1 d . . C3 C 0.6311(2) 0.12303(14) 0.42396(18) 0.0484(5) Uani 1 1 d . . H3A H 0.6246 0.0853 0.3526 0.058 Uiso 1 1 calc R U C4 C 0.4948(2) 0.16285(17) 0.4327(2) 0.0622(6) Uani 1 1 d . . H4A H 0.4229 0.1267 0.4486 0.075 Uiso 1 1 calc R U C5 C 0.4824(2) 0.25220(17) 0.4165(2) 0.0627(7) Uani 1 1 d . . C11 C 0.3595(3) 0.3101(2) 0.4174(4) 0.1116(13) Uani 1 1 d . . H11A H 0.3812 0.3727 0.4031 0.167 Uiso 1 1 calc R U H11B H 0.2914 0.2895 0.3570 0.167 Uiso 1 1 calc R U H11C H 0.3270 0.3052 0.4928 0.167 Uiso 1 1 calc R U C12 C 0.69047(19) 0.06395(13) 0.52669(18) 0.0450(5) Uani 1 1 d . . C13 C 0.7942(2) 0.00463(14) 0.5112(2) 0.0539(6) Uani 1 1 d . . H13A H 0.8265 0.0015 0.4384 0.065 Uiso 1 1 calc R U C14 C 0.8500(2) -0.04965(16) 0.6020(2) 0.0659(7) Uani 1 1 d . . H14A H 0.9202 -0.0889 0.5907 0.079 Uiso 1 1 calc R U C15 C 0.8025(3) -0.04626(17) 0.7096(2) 0.0691(7) Uani 1 1 d . . H15A H 0.8403 -0.0831 0.7711 0.083 Uiso 1 1 calc R U C16 C 0.6993(3) 0.01150(17) 0.7259(2) 0.0681(7) Uani 1 1 d . . H16A H 0.6666 0.0137 0.7986 0.082 Uiso 1 1 calc R U C17 C 0.6435(2) 0.06657(15) 0.6350(2) 0.0564(6) Uani 1 1 d . . H17A H 0.5735 0.1058 0.6469 0.068 Uiso 1 1 calc R U B3 B 0.6667(3) 0.2539(2) 0.2650(2) 0.0626(7) Uani 1 1 d . . H3 H 0.6032 0.2195 0.1931 0.075 Uiso 1 1 calc R U B4 B 0.6511(3) 0.3716(2) 0.2926(3) 0.0715(9) Uani 1 1 d . . H4 H 0.5771 0.4142 0.2388 0.086 Uiso 1 1 calc R U B5 B 0.6897(3) 0.39137(19) 0.4462(3) 0.0686(8) Uani 1 1 d . . H5 H 0.6408 0.4465 0.4907 0.082 Uiso 1 1 calc R U B6 B 0.7307(3) 0.28544(16) 0.5169(2) 0.0508(6) Uani 1 1 d . . H6 H 0.7089 0.2713 0.6072 0.061 Uiso 1 1 calc R U B7 B 0.8336(3) 0.2194(2) 0.3082(2) 0.0651(8) Uani 1 1 d . . H7 H 0.8793 0.1624 0.2646 0.078 Uiso 1 1 calc R U B8 B 0.7959(3) 0.3266(3) 0.2381(3) 0.0785(10) Uani 1 1 d . . H8 H 0.8183 0.3403 0.1479 0.094 Uiso 1 1 calc R U B9 B 0.8115(3) 0.4116(2) 0.3486(3) 0.0829(10) Uani 1 1 d . . H9 H 0.8442 0.4813 0.3297 0.099 Uiso 1 1 calc R U B10 B 0.8597(3) 0.3588(2) 0.4868(3) 0.0717(9) Uani 1 1 d . . H10 H 0.9237 0.3939 0.5579 0.086 Uiso 1 1 calc R U B11 B 0.8727(2) 0.23938(18) 0.4622(2) 0.0539(6) Uani 1 1 d . . H11 H 0.9433 0.1951 0.5172 0.065 Uiso 1 1 calc R U B12 B 0.9245(3) 0.3188(2) 0.3595(3) 0.0798(10) Uani 1 1 d . . H12 H 1.0310 0.3277 0.3482 0.096 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0468(12) 0.0503(13) 0.0582(13) 0.0121(10) 0.0023(9) 0.0075(9) C2 0.0427(11) 0.0474(12) 0.0404(10) 0.0039(9) 0.0023(8) 0.0044(8) C3 0.0479(11) 0.0459(12) 0.0501(12) -0.0040(9) 0.0002(9) -0.0028(9) C4 0.0408(12) 0.0630(15) 0.0806(16) 0.0144(12) -0.0024(10) -0.0059(10) C5 0.0423(13) 0.0659(16) 0.0790(16) 0.0176(13) 0.0034(10) 0.0082(10) C11 0.0573(17) 0.108(3) 0.172(4) 0.053(2) 0.0257(19) 0.0325(16) C12 0.0466(11) 0.0348(10) 0.0538(12) -0.0034(9) 0.0065(9) -0.0025(8) C13 0.0533(13) 0.0458(12) 0.0647(13) -0.0039(10) 0.0148(10) 0.0016(10) C14 0.0542(13) 0.0505(14) 0.0915(19) 0.0070(13) 0.0030(12) 0.0085(11) C15 0.0780(17) 0.0535(14) 0.0715(17) 0.0137(12) -0.0087(13) -0.0019(12) C16 0.0935(19) 0.0556(14) 0.0570(14) 0.0033(12) 0.0164(12) -0.0033(13) C17 0.0619(13) 0.0475(12) 0.0622(14) -0.0014(11) 0.0170(11) 0.0047(10) B3 0.0649(17) 0.0780(19) 0.0434(14) 0.0121(13) -0.0001(11) 0.0073(14) B4 0.0663(18) 0.0707(19) 0.0758(19) 0.0318(16) 0.0007(14) 0.0042(14) B5 0.0795(19) 0.0409(14) 0.084(2) 0.0123(14) 0.0058(15) 0.0020(13) B6 0.0586(15) 0.0446(13) 0.0474(13) 0.0003(11) -0.0004(11) 0.0032(11) B7 0.0591(16) 0.086(2) 0.0528(15) 0.0127(14) 0.0162(12) 0.0105(14) B8 0.0721(19) 0.099(2) 0.0670(18) 0.0346(18) 0.0172(15) 0.0047(17) B9 0.0739(19) 0.068(2) 0.105(3) 0.0374(19) 0.0054(17) -0.0113(16) B10 0.0717(19) 0.0542(17) 0.084(2) 0.0117(15) -0.0109(15) -0.0156(14) B11 0.0422(13) 0.0593(16) 0.0590(15) 0.0108(12) 0.0009(11) -0.0018(11) B12 0.0556(17) 0.090(2) 0.094(2) 0.0371(19) 0.0102(15) -0.0101(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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C5 C1 C2 103.77(17) C5 C1 B5 130.9(2) C2 C1 B5 111.76(17) C5 C1 B4 131.69(19) C2 C1 B4 111.28(18) B5 C1 B4 63.01(17) C5 C1 B6 111.12(18) C2 C1 B6 61.80(12) B5 C1 B6 62.37(15) B4 C1 B6 114.33(19) C5 C1 B3 112.2(2) C2 C1 B3 61.76(13) B5 C1 B3 113.96(19) B4 C1 B3 61.65(17) B6 C1 B3 114.38(17) C3 C2 C1 105.80(15) C3 C2 B7 128.45(19) C1 C2 B7 111.72(17) C3 C2 B11 131.12(17) C1 C2 B11 111.34(17) B7 C2 B11 63.12(15) C3 C2 B6 114.11(16) C1 C2 B6 61.98(13) B7 C2 B6 114.25(18) B11 C2 B6 61.69(14) C3 C2 B3 110.91(17) C1 C2 B3 62.14(14) B7 C2 B3 61.84(15) B11 C2 B3 114.03(17) B6 C2 B3 114.84(17) C4 C3 C12 116.39(18) C4 C3 C2 102.98(17) C12 C3 C2 114.04(16) C5 C4 C3 116.4(2) C4 C5 C1 111.00(19) C4 C5 C11 128.3(2) C1 C5 C11 120.7(2) C17 C12 C13 118.5(2) C17 C12 C3 122.25(18) C13 C12 C3 119.24(19) C14 C13 C12 120.7(2) C13 C14 C15 120.2(2) C16 C15 C14 119.7(2) C15 C16 C17 120.2(2) C12 C17 C16 120.6(2) C2 B3 B8 105.29(19) C2 B3 C1 56.10(12) B8 B3 C1 105.2(2) C2 B3 B4 103.99(19) B8 B3 B4 61.12(19) C1 B3 B4 58.26(15) C2 B3 B7 58.36(13) B8 B3 B7 61.23(18) C1 B3 B7 104.06(18) B4 B3 B7 109.4(2) C1 B4 B9 104.3(2) C1 B4 B3 60.09(15) B9 B4 B3 107.0(2) C1 B4 B5 58.33(15) B9 B4 B5 60.34(18) B3 B4 B5 108.84(19) C1 B4 B8 104.7(2) B9 B4 B8 60.0(2) B3 B4 B8 58.65(18) B5 B4 B8 108.5(2) C1 B5 B6 59.75(13) C1 B5 B4 58.66(16) B6 B5 B4 108.6(2) C1 B5 B9 103.9(2) B6 B5 B9 107.0(2) B4 B5 B9 59.42(18) C1 B5 B10 104.43(19) B6 B5 B10 58.94(15) B4 B5 B10 107.6(2) B9 B5 B10 59.83(18) C2 B6 C1 56.22(12) C2 B6 B10 104.71(19) C1 B6 B10 104.36(18) C2 B6 B11 58.51(13) C1 B6 B11 104.16(17) B10 B6 B11 60.91(16) C2 B6 B5 103.66(18) C1 B6 B5 57.88(15) B10 B6 B5 60.71(16) B11 B6 B5 109.1(2) C2 B7 B3 59.80(14) C2 B7 B12 103.9(2) B3 B7 B12 106.9(2) C2 B7 B8 104.3(2) B3 B7 B8 58.54(17) B12 B7 B8 60.09(19) C2 B7 B11 58.46(13) B3 B7 B11 108.56(19) B12 B7 B11 59.77(17) B8 B7 B11 108.1(2) B3 B8 B9 108.0(2) B3 B8 B4 60.23(17) B9 B8 B4 59.58(19) B3 B8 B7 60.23(17) B9 B8 B7 107.6(2) B4 B8 B7 107.9(2) B3 B8 B12 108.1(2) B9 B8 B12 59.6(2) B4 B8 B12 107.3(2) B7 B8 B12 59.91(18) B4 B9 B12 108.8(2) B4 B9 B8 60.46(19) B12 B9 B8 60.6(2) B4 B9 B10 108.6(2) B12 B9 B10 59.82(19) B8 B9 B10 108.7(2) B4 B9 B5 60.24(18) B12 B9 B5 108.2(2) B8 B9 B5 108.8(2) B10 B9 B5 60.16(18) B6 B10 B12 108.3(2) B6 B10 B9 108.3(2) B12 B10 B9 59.81(19) B6 B10 B11 59.83(14) B12 B10 B11 60.14(17) B9 B10 B11 107.7(2) B6 B10 B5 60.36(15) B12 B10 B5 108.1(2) B9 B10 B5 60.01(18) B11 B10 B5 107.94(19) C2 B11 B6 59.81(13) C2 B11 B12 104.08(18) B6 B11 B12 107.4(2) C2 B11 B10 104.44(18) B6 B11 B10 59.26(16) B12 B11 B10 59.56(19) C2 B11 B7 58.42(14) B6 B11 B7 108.83(17) B12 B11 B7 60.01(18) B10 B11 B7 107.8(2) B9 B12 B10 60.36(19) B9 B12 B11 108.3(2) B10 B12 B11 60.30(17) B9 B12 B7 107.8(2) B10 B12 B7 108.6(2) B11 B12 B7 60.21(16) B9 B12 B8 59.8(2) B10 B12 B8 108.5(2) B11 B12 B8 108.3(2) B7 B12 B8 60.00(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C5 1.493(3) C1 C2 1.628(3) C1 B5 1.695(4) C1 B4 1.701(3) C1 B6 1.729(3) C1 B3 1.734(4) C2 C3 1.539(3) C2 B7 1.702(3) C2 B11 1.703(3) C2 B6 1.726(3) C2 B3 1.728(3) C3 C4 1.502(3) C3 C12 1.521(3) C4 C5 1.324(3) C5 C11 1.498(3) C12 C17 1.377(3) C12 C13 1.383(3) C13 C14 1.372(3) C14 C15 1.372(4) C15 C16 1.367(3) C16 C17 1.380(3) B3 B8 1.732(4) B3 B4 1.760(5) B3 B7 1.762(4) B4 B9 1.760(4) B4 B5 1.775(4) B4 B8 1.776(5) B5 B6 1.773(4) B5 B9 1.777(5) B5 B10 1.779(4) B6 B10 1.748(4) B6 B11 1.758(4) B7 B12 1.778(5) B7 B8 1.780(5) B7 B11 1.782(4) B8 B9 1.767(6) B8 B12 1.781(5) B9 B12 1.764(5) B9 B10 1.773(4) B10 B12 1.764(5) B10 B11 1.777(4) B11 B12 1.774(4)