#------------------------------------------------------------------------------ #$Date: 2024-06-01 01:14:32 +0300 (Sat, 01 Jun 2024) $ #$Revision: 292134 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571746.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_1571746 loop_ _publ_author_name 'Zhu, Mengjie' 'Wang, Puzhao' 'Wu, Zhengqiu' 'Zhong, Yangfa' 'Su, Laiman' 'Xin, Yuquan' 'Spokoyny, Alex' 'Zou, Chao' 'mu, xin' _publ_section_title ; A Pd-Catalyzed Route to Carborane-Fused Boron Heterocycles ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02214A _journal_year 2024 _chemical_formula_sum 'C7 H17 B10 Br N2' _chemical_formula_weight 317.23 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _audit_update_record ; 2024-01-04 deposited with the CCDC. 2024-05-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.8802(13) _cell_length_b 15.147(2) _cell_length_c 19.407(4) _cell_measurement_reflns_used 2718 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 51.743 _cell_measurement_theta_min 5.351 _cell_volume 2904.4(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0896 _diffrn_reflns_av_unetI/netI 0.0741 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 13262 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.999 _diffrn_reflns_theta_min 2.676 _exptl_absorpt_coefficient_mu 2.809 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.4533 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.451 _exptl_crystal_description prismatic _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.711 _refine_diff_density_min -0.875 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 223 _refine_ls_number_reflns 2852 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0922 _refine_ls_R_factor_gt 0.0492 _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^)+(0.0641P)^2^+0.6202P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1143 _refine_ls_wR_factor_ref 0.1395 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1796 _reflns_number_total 2852 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02214a2.cif _cod_data_source_block mo_d8v22603_0m _cod_database_code 1571746 _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 0.604 _shelx_estimated_absorpt_t_max 0.729 _shelxl_version_number 2013-4 _shelx_res_file ; TITL mo_d8v22603_0m_a.res in Pbca CELL 0.71073 9.8802 15.1471 19.4071 90 90 90 ZERR 8 0.0013 0.0022 0.0035 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H B Br N UNIT 56 136 80 8 16 OMIT 0 0 2 OMIT -3.00 52.00 L.S. 7 ACTA BOND $H FMAP 2 PLAN 20 LIST 4 conf htab mpla wpdb -1 size 0.20 0.16 0.12 TEMP 20 WGHT 0.064100 0.620200 FVAR 0.32877 BR1 4 0.631252 0.366341 0.584887 11.00000 0.03257 0.05039 = 0.05390 0.00324 -0.00350 -0.00186 N1 5 0.409440 0.214683 0.672488 11.00000 0.03544 0.03494 = 0.02688 0.00036 0.00084 0.00348 N2 5 0.493757 0.158573 0.635779 11.00000 0.04713 0.03408 = 0.03170 -0.00304 0.00186 0.00361 B1 3 0.338594 0.285271 0.633438 11.00000 0.03478 0.03347 = 0.02710 -0.00531 0.00174 -0.00023 B2 3 0.434884 0.365730 0.585053 11.00000 0.02687 0.03563 = 0.03440 0.00195 -0.00079 -0.00118 B3 3 0.336595 0.284464 0.542124 11.00000 0.03484 0.03545 = 0.03230 -0.00581 -0.00224 -0.00053 B4 3 0.183971 0.267990 0.587966 11.00000 0.03616 0.03910 = 0.03603 -0.00250 0.00262 -0.00300 B5 3 0.187069 0.338764 0.660655 11.00000 0.03776 0.04686 = 0.03997 -0.00321 0.00675 0.00410 B6 3 0.342719 0.399073 0.658668 11.00000 0.04168 0.03507 = 0.04125 -0.00620 -0.00104 0.00088 B7 3 0.343868 0.466301 0.582626 11.00000 0.03907 0.03304 = 0.04980 0.00520 -0.00379 -0.00023 B8 3 0.339984 0.395664 0.511060 11.00000 0.04026 0.04516 = 0.03656 0.00894 0.00234 0.00156 B9 3 0.093422 0.368318 0.585857 11.00000 0.03681 0.04301 = 0.05071 -0.00732 -0.00161 0.00432 B10 3 0.190963 0.447331 0.539519 11.00000 0.04516 0.04094 = 0.04747 -0.00144 -0.00688 0.00960 C1 1 0.651203 0.038145 0.662139 11.00000 0.05662 0.04456 = 0.04491 0.00489 0.00105 0.01198 AFIX 137 H1A 2 0.617330 -0.019725 0.672601 11.00000 -1.50000 H1B 2 0.733705 0.048137 0.687077 11.00000 -1.50000 H1C 2 0.668428 0.042581 0.613579 11.00000 -1.50000 AFIX 0 C2 1 0.548976 0.105581 0.682565 11.00000 0.04201 0.03140 = 0.03322 -0.00013 -0.00123 -0.00279 C3 1 0.503018 0.126944 0.748476 11.00000 0.04719 0.04453 = 0.03188 0.00975 -0.00094 0.00164 AFIX 43 H3A 2 0.527151 0.099378 0.789495 11.00000 -1.20000 AFIX 0 C4 1 0.416219 0.195796 0.741094 11.00000 0.04193 0.04008 = 0.02824 -0.00050 0.00318 -0.00550 C5 1 0.338775 0.243884 0.795137 11.00000 0.04787 0.06010 = 0.03055 -0.00107 -0.00055 0.00139 AFIX 137 H5A 2 0.353784 0.306199 0.790338 11.00000 -1.50000 H5B 2 0.368583 0.224995 0.839850 11.00000 -1.50000 H5C 2 0.244013 0.231469 0.790074 11.00000 -1.50000 AFIX 0 C6 1 0.191141 0.338051 0.519670 11.00000 0.03579 0.04408 = 0.03294 -0.00104 -0.01047 -0.00001 C7 1 0.198234 0.442263 0.625703 11.00000 0.04050 0.04272 = 0.04497 -0.00409 -0.00219 0.00827 H3 2 0.371889 0.233518 0.507084 11.00000 0.05204 H4 2 0.135171 0.206706 0.581798 11.00000 0.03578 H5 2 0.136570 0.326922 0.700755 11.00000 0.04832 H6 2 0.385332 0.429625 0.704835 11.00000 0.04355 H7 2 0.388371 0.531913 0.585048 11.00000 0.03699 H8 2 0.381719 0.407709 0.461096 11.00000 0.02979 H9 2 -0.012785 0.378335 0.586990 11.00000 0.03516 H10 2 0.128915 0.496383 0.515614 11.00000 0.05628 H6A 2 0.147853 0.321200 0.476671 11.00000 0.03397 H7A 2 0.157272 0.491543 0.649436 11.00000 0.05459 HKLF 4 REM mo_d8v22603_0m_a.res in Pbca REM R1 = 0.0492 for 1796 Fo > 4sig(Fo) and 0.0922 for all 2852 data REM 223 parameters refined using 0 restraints END WGHT 0.0641 0.6198 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.711, deepest hole -0.875, 1-sigma level 0.085 Q1 1 0.6322 0.2902 0.5867 11.00000 0.05 0.71 Q2 1 0.6305 0.4394 0.5829 11.00000 0.05 0.62 Q3 1 0.6995 0.3659 0.5776 11.00000 0.05 0.44 Q4 1 0.4587 0.1773 0.6621 11.00000 0.05 0.38 Q5 1 0.3119 0.3425 0.6483 11.00000 0.05 0.31 Q6 1 0.5330 0.3762 0.5836 11.00000 0.05 0.29 Q7 1 0.4588 0.0945 0.6634 11.00000 0.05 0.27 Q8 1 0.6086 0.0766 0.6708 11.00000 0.05 0.26 Q9 1 0.1076 0.4775 0.6620 11.00000 0.05 0.26 Q10 1 0.3684 0.4376 0.4344 11.00000 0.05 0.26 Q11 1 0.7217 0.4395 0.5941 11.00000 0.05 0.26 Q12 1 0.5443 0.2842 0.6239 11.00000 0.05 0.26 Q13 1 0.4131 0.4252 0.5925 11.00000 0.05 0.25 Q14 1 0.2755 0.3649 0.5258 11.00000 0.05 0.25 Q15 1 0.1372 0.3181 0.4235 11.00000 0.05 0.24 Q16 1 0.6324 0.1197 0.8095 11.00000 0.05 0.24 Q17 1 0.3905 0.2765 0.6610 11.00000 0.05 0.24 Q18 1 0.4293 0.1358 0.7571 11.00000 0.05 0.24 Q19 1 0.2936 0.4369 0.6185 11.00000 0.05 0.24 Q20 1 0.5947 0.2416 0.6172 11.00000 0.05 0.23 ; _shelx_res_checksum 6213 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 Br1 Br 0.63125(4) 0.36634(3) 0.58489(3) 0.0456(2) Uani 1 1 d . . . . . N1 N 0.4094(3) 0.2147(2) 0.67249(19) 0.0324(8) Uani 1 1 d . . . . . N2 N 0.4938(3) 0.1586(2) 0.6358(2) 0.0376(9) Uani 1 1 d . . . . . B1 B 0.3386(4) 0.2853(3) 0.6334(3) 0.0318(12) Uani 1 1 d . . . . . B2 B 0.4349(5) 0.3657(3) 0.5851(3) 0.0323(11) Uani 1 1 d . . . . . B3 B 0.3366(5) 0.2845(3) 0.5421(3) 0.0342(12) Uani 1 1 d . . . . . B4 B 0.1840(5) 0.2680(3) 0.5880(3) 0.0371(12) Uani 1 1 d . . . . . B5 B 0.1871(5) 0.3388(4) 0.6607(3) 0.0415(13) Uani 1 1 d . . . . . B6 B 0.3427(5) 0.3991(3) 0.6587(3) 0.0393(13) Uani 1 1 d . . . . . B7 B 0.3439(5) 0.4663(3) 0.5826(3) 0.0406(13) Uani 1 1 d . . . . . B8 B 0.3400(5) 0.3957(4) 0.5111(3) 0.0407(13) Uani 1 1 d . . . . . B9 B 0.0934(6) 0.3683(3) 0.5859(3) 0.0435(13) Uani 1 1 d . . . . . B10 B 0.1910(5) 0.4473(3) 0.5395(3) 0.0445(14) Uani 1 1 d . . . . . C1 C 0.6512(4) 0.0381(3) 0.6621(3) 0.0487(13) Uani 1 1 d . . . . . H1A H 0.6173 -0.0197 0.6726 0.073 Uiso 1 1 calc R U . . . H1B H 0.7337 0.0481 0.6871 0.073 Uiso 1 1 calc R U . . . H1C H 0.6684 0.0426 0.6136 0.073 Uiso 1 1 calc R U . . . C2 C 0.5490(4) 0.1056(3) 0.6826(2) 0.0355(10) Uani 1 1 d . . . . . C3 C 0.5030(4) 0.1269(2) 0.7485(3) 0.0412(11) Uani 1 1 d . . . . . H3A H 0.5272 0.0994 0.7895 0.049 Uiso 1 1 calc R U . . . C4 C 0.4162(4) 0.1958(3) 0.7411(2) 0.0367(11) Uani 1 1 d . . . . . C5 C 0.3388(4) 0.2439(3) 0.7951(3) 0.0462(12) Uani 1 1 d . . . . . H5A H 0.3538 0.3062 0.7903 0.069 Uiso 1 1 calc R U . . . H5B H 0.3686 0.2250 0.8399 0.069 Uiso 1 1 calc R U . . . H5C H 0.2440 0.2315 0.7901 0.069 Uiso 1 1 calc R U . . . C6 C 0.1911(4) 0.3381(3) 0.5197(3) 0.0376(11) Uani 1 1 d . . . . . C7 C 0.1982(4) 0.4423(3) 0.6257(3) 0.0427(12) Uani 1 1 d . . . . . H3 H 0.372(3) 0.234(3) 0.507(2) 0.052(14) Uiso 1 1 d . . . . . H4 H 0.135(4) 0.207(3) 0.582(2) 0.036(12) Uiso 1 1 d . . . . . H5 H 0.137(4) 0.327(3) 0.701(3) 0.048(14) Uiso 1 1 d . . . . . H6 H 0.385(4) 0.430(3) 0.705(2) 0.044(12) Uiso 1 1 d . . . . . H7 H 0.388(4) 0.532(3) 0.585(2) 0.037(12) Uiso 1 1 d . . . . . H8 H 0.382(3) 0.408(2) 0.461(2) 0.030(10) Uiso 1 1 d . . . . . H9 H -0.013(4) 0.378(2) 0.587(2) 0.035(12) Uiso 1 1 d . . . . . H10 H 0.129(4) 0.496(3) 0.516(3) 0.056(14) Uiso 1 1 d . . . . . H6A H 0.148(4) 0.321(3) 0.477(2) 0.034(12) Uiso 1 1 d . . . . . H7A H 0.157(4) 0.492(3) 0.649(3) 0.055(14) 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 Br1 0.0326(3) 0.0504(3) 0.0539(4) 0.0032(2) -0.0035(2) -0.00186(18) N1 0.0354(18) 0.0349(18) 0.027(2) 0.0004(16) 0.0008(15) 0.0035(15) N2 0.047(2) 0.0341(18) 0.032(2) -0.0030(17) 0.0019(17) 0.0036(15) B1 0.035(2) 0.033(3) 0.027(3) -0.005(2) 0.002(2) -0.0002(19) B2 0.027(2) 0.036(2) 0.034(3) 0.002(2) -0.001(2) -0.0012(18) B3 0.035(2) 0.035(3) 0.032(3) -0.006(2) -0.002(2) -0.001(2) B4 0.036(2) 0.039(3) 0.036(4) -0.002(2) 0.003(2) -0.003(2) B5 0.038(3) 0.047(3) 0.040(4) -0.003(3) 0.007(3) 0.004(2) B6 0.042(3) 0.035(3) 0.041(4) -0.006(3) -0.001(2) 0.001(2) B7 0.039(3) 0.033(2) 0.050(4) 0.005(3) -0.004(2) 0.000(2) B8 0.040(3) 0.045(3) 0.037(4) 0.009(3) 0.002(2) 0.002(2) B9 0.037(3) 0.043(3) 0.051(4) -0.007(3) -0.002(3) 0.004(2) B10 0.045(3) 0.041(3) 0.047(4) -0.001(3) -0.007(3) 0.010(2) C1 0.057(3) 0.045(3) 0.045(4) 0.005(2) 0.001(2) 0.012(2) C2 0.042(2) 0.031(2) 0.033(3) 0.000(2) -0.001(2) -0.0028(18) C3 0.047(2) 0.045(3) 0.032(3) 0.010(2) -0.001(2) 0.002(2) C4 0.042(2) 0.040(2) 0.028(3) -0.001(2) 0.003(2) -0.0055(18) C5 0.048(3) 0.060(3) 0.031(3) -0.001(2) -0.001(2) 0.001(2) C6 0.036(2) 0.044(2) 0.033(3) -0.001(2) -0.010(2) 0.000(2) C7 0.041(2) 0.043(3) 0.045(4) -0.004(2) -0.002(2) 0.008(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' Br Br -0.2901 2.4595 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 N1 N2 110.1(3) . . ? C4 N1 B1 132.2(4) . . ? N2 N1 B1 117.5(4) . . ? C2 N2 N1 105.4(4) . . ? N1 B1 B3 120.7(4) . . ? N1 B1 B5 124.9(4) . . ? B3 B1 B5 106.9(4) . . ? N1 B1 B4 123.4(4) . . ? B3 B1 B4 59.6(3) . . ? B5 B1 B4 59.6(3) . . ? N1 B1 B6 122.8(4) . . ? B3 B1 B6 106.3(4) . . ? B5 B1 B6 60.1(3) . . ? B4 B1 B6 107.2(3) . . ? N1 B1 B2 120.1(3) . . ? B3 B1 B2 59.4(3) . . ? B5 B1 B2 106.8(3) . . ? B4 B1 B2 107.0(4) . . ? B6 B1 B2 58.8(3) . . ? B6 B2 B7 60.9(3) . . ? B6 B2 B8 108.0(3) . . ? B7 B2 B8 59.3(3) . . ? B6 B2 B3 107.2(3) . . ? B7 B2 B3 107.8(3) . . ? B8 B2 B3 60.5(3) . . ? B6 B2 B1 60.1(3) . . ? B7 B2 B1 109.1(3) . . ? B8 B2 B1 108.3(3) . . ? B3 B2 B1 59.3(3) . . ? B6 B2 Br1 121.0(3) . . ? B7 B2 Br1 120.3(3) . . ? B8 B2 Br1 121.7(3) . . ? B3 B2 Br1 123.3(3) . . ? B1 B2 Br1 122.0(3) . . ? C6 B3 B4 58.5(3) . . ? C6 B3 B1 105.2(4) . . ? B4 B3 B1 60.5(3) . . ? C6 B3 B2 104.5(3) . . ? B4 B3 B2 109.2(4) . . ? B1 B3 B2 61.3(3) . . ? C6 B3 B8 58.8(3) . . ? B4 B3 B8 108.6(3) . . ? B1 B3 B8 109.3(4) . . ? B2 B3 B8 59.7(3) . . ? C6 B3 H3 117(2) . . ? B4 B3 H3 119(2) . . ? B1 B3 H3 129(2) . . ? B2 B3 H3 127.6(19) . . ? B8 B3 H3 117(2) . . ? C6 B4 B9 57.7(3) . . ? C6 B4 B3 58.9(3) . . ? B9 B4 B3 107.4(4) . . ? C6 B4 B5 104.0(4) . . ? B9 B4 B5 60.4(3) . . ? B3 B4 B5 107.5(4) . . ? C6 B4 B1 105.0(3) . . ? B9 B4 B1 108.6(4) . . ? B3 B4 B1 59.9(3) . . ? B5 B4 B1 60.2(3) . . ? C6 B4 H4 119(2) . . ? B9 B4 H4 122(2) . . ? B3 B4 H4 117(2) . . ? B5 B4 H4 129(2) . . ? B1 B4 H4 125(2) . . ? C7 B5 B4 103.9(4) . . ? C7 B5 B9 58.6(3) . . ? B4 B5 B9 59.6(3) . . ? C7 B5 B1 104.2(4) . . ? B4 B5 B1 60.2(3) . . ? B9 B5 B1 108.0(4) . . ? C7 B5 B6 57.9(3) . . ? B4 B5 B6 107.9(4) . . ? B9 B5 B6 107.5(4) . . ? B1 B5 B6 60.2(3) . . ? C7 B5 H5 122(3) . . ? B4 B5 H5 122(3) . . ? B9 B5 H5 117(3) . . ? B1 B5 H5 127(3) . . ? B6 B5 H5 125(3) . . ? C7 B6 B2 103.8(4) . . ? C7 B6 B5 58.8(3) . . ? B2 B6 B5 108.3(4) . . ? C7 B6 B1 104.4(4) . . ? B2 B6 B1 61.1(3) . . ? B5 B6 B1 59.7(3) . . ? C7 B6 B7 58.4(3) . . ? B2 B6 B7 59.6(3) . . ? B5 B6 B7 108.3(4) . . ? B1 B6 B7 108.8(4) . . ? C7 B6 H6 118(2) . . ? B2 B6 H6 126(2) . . ? B5 B6 H6 122(2) . . ? B1 B6 H6 130(2) . . ? B7 B6 H6 116(2) . . ? C7 B7 B10 58.0(3) . . ? C7 B7 B8 103.9(4) . . ? B10 B7 B8 60.2(3) . . ? C7 B7 B2 103.4(3) . . ? B10 B7 B2 108.1(4) . . ? B8 B7 B2 60.5(3) . . ? C7 B7 B6 58.0(3) . . ? B10 B7 B6 107.1(4) . . ? B8 B7 B6 107.8(4) . . ? B2 B7 B6 59.5(3) . . ? C7 B7 H7 121(2) . . ? B10 B7 H7 121(2) . . ? B8 B7 H7 127(2) . . ? B2 B7 H7 125(2) . . ? B6 B7 H7 119(2) . . ? C6 B8 B7 104.6(4) . . ? C6 B8 B10 58.6(3) . . ? B7 B8 B10 59.8(3) . . ? C6 B8 B2 104.1(4) . . ? B7 B8 B2 60.2(3) . . ? B10 B8 B2 107.6(4) . . ? C6 B8 B3 58.2(3) . . ? B7 B8 B3 107.9(4) . . ? B10 B8 B3 107.3(4) . . ? B2 B8 B3 59.8(3) . . ? C6 B8 H8 120(2) . . ? B7 B8 H8 127(2) . . ? B10 B8 H8 122(2) . . ? B2 B8 H8 125.0(19) . . ? B3 B8 H8 118(2) . . ? C6 B9 C7 100.2(4) . . ? C6 B9 B4 59.2(3) . . ? C7 B9 B4 104.3(4) . . ? C6 B9 B5 104.9(4) . . ? C7 B9 B5 58.7(3) . . ? B4 B9 B5 60.0(3) . . ? C6 B9 B10 58.9(3) . . ? C7 B9 B10 57.3(3) . . ? B4 B9 B10 108.4(4) . . ? B5 B9 B10 107.4(4) . . ? C6 B9 H9 129(2) . . ? C7 B9 H9 120(2) . . ? B4 B9 H9 128.7(19) . . ? B5 B9 H9 122(2) . . ? B10 B9 H9 117(2) . . ? C7 B10 C6 100.5(4) . . ? C7 B10 B7 59.6(3) . . ? C6 B10 B7 105.5(3) . . ? C7 B10 B8 104.9(4) . . ? C6 B10 B8 59.6(3) . . ? B7 B10 B8 60.0(3) . . ? C7 B10 B9 59.2(3) . . ? C6 B10 B9 57.3(3) . . ? B7 B10 B9 109.6(4) . . ? B8 B10 B9 108.2(4) . . ? C7 B10 H10 119(3) . . ? C6 B10 H10 125(3) . . ? B7 B10 H10 126(2) . . ? B8 B10 H10 131(3) . . ? B9 B10 H10 112(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N2 C2 C3 110.6(4) . . ? N2 C2 C1 120.7(4) . . ? C3 C2 C1 128.6(4) . . ? C4 C3 C2 106.7(4) . . ? C4 C3 H3A 126.7 . . ? C2 C3 H3A 126.7 . . ? C3 C4 N1 107.2(4) . . ? C3 C4 C5 128.8(4) . . ? N1 C4 C5 124.1(4) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? B9 C6 B4 63.1(3) . . ? B9 C6 B10 63.8(3) . . ? B4 C6 B10 115.6(4) . . ? B9 C6 B3 114.9(4) . . ? B4 C6 B3 62.6(3) . . ? B10 C6 B3 114.0(3) . . ? B9 C6 B8 115.5(4) . . ? B4 C6 B8 115.4(4) . . ? B10 C6 B8 61.9(3) . . ? B3 C6 B8 63.0(3) . . ? B9 C6 H6A 119(2) . . ? B4 C6 H6A 119(2) . . ? B10 C6 H6A 117(2) . . ? B3 C6 H6A 118(2) . . ? B8 C6 H6A 115(2) . . ? B10 C7 B6 115.5(4) . . ? B10 C7 B7 62.4(3) . . ? B6 C7 B7 63.7(3) . . ? B10 C7 B9 63.4(3) . . ? B6 C7 B9 115.3(4) . . ? B7 C7 B9 115.4(4) . . ? B10 C7 B5 115.8(4) . . ? B6 C7 B5 63.3(3) . . ? B7 C7 B5 116.4(3) . . ? B9 C7 B5 62.6(3) . . ? B10 C7 H7A 115(3) . . ? B6 C7 H7A 118(3) . . ? B7 C7 H7A 115(3) . . ? B9 C7 H7A 118(3) . . ? B5 C7 H7A 119(3) . . ? 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 Br1 B2 1.940(5) . ? N1 C4 1.363(5) . ? N1 N2 1.387(4) . ? N1 B1 1.486(6) . ? N2 C2 1.329(5) . ? B1 B3 1.772(8) . ? B1 B5 1.782(7) . ? B1 B4 1.784(7) . ? B1 B6 1.792(7) . ? B1 B2 1.809(7) . ? B2 B6 1.768(8) . ? B2 B7 1.770(7) . ? B2 B8 1.774(8) . ? B2 B3 1.775(7) . ? B3 C6 1.707(6) . ? B3 B4 1.769(7) . ? B3 B8 1.789(7) . ? B3 H3 1.09(4) . ? B4 C6 1.699(7) . ? B4 B9 1.764(7) . ? B4 B5 1.772(8) . ? B4 H4 1.05(4) . ? B5 C7 1.712(7) . ? B5 B9 1.779(8) . ? B5 B6 1.789(7) . ? B5 H5 0.94(5) . ? B6 C7 1.696(6) . ? B6 B7 1.793(8) . ? B6 H6 1.09(4) . ? B7 C7 1.703(7) . ? B7 B10 1.751(7) . ? B7 B8 1.754(8) . ? B7 H7 1.09(4) . ? B8 C6 1.718(7) . ? B8 B10 1.757(7) . ? B8 H8 1.07(4) . ? B9 C6 1.671(8) . ? B9 C7 1.710(7) . ? B9 B10 1.780(8) . ? B9 H9 1.06(4) . ? B10 C7 1.676(8) . ? B10 C6 1.700(7) . ? B10 H10 1.07(4) . ? C1 C2 1.490(6) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.395(6) . ? C3 C4 1.358(5) . ? C3 H3A 0.9300 . ? C4 C5 1.489(6) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.97(4) . ? C7 H7A 0.97(5) . ? 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 C4 N1 N2 C2 0.9(4) . . . . ? B1 N1 N2 C2 176.9(3) . . . . ? C4 N1 B1 B3 -173.4(4) . . . . ? N2 N1 B1 B3 11.7(5) . . . . ? C4 N1 B1 B5 -27.9(7) . . . . ? N2 N1 B1 B5 157.3(4) . . . . ? C4 N1 B1 B4 -101.6(6) . . . . ? N2 N1 B1 B4 83.5(5) . . . . ? C4 N1 B1 B6 46.2(6) . . . . ? N2 N1 B1 B6 -128.7(4) . . . . ? C4 N1 B1 B2 116.4(5) . . . . ? N2 N1 B1 B2 -58.4(5) . . . . ? N1 B1 B2 B6 -112.4(5) . . . . ? B3 B1 B2 B6 137.6(3) . . . . ? B5 B1 B2 B6 37.6(4) . . . . ? B4 B1 B2 B6 100.2(4) . . . . ? N1 B1 B2 B7 -150.1(4) . . . . ? B3 B1 B2 B7 99.9(4) . . . . ? B5 B1 B2 B7 -0.1(5) . . . . ? B4 B1 B2 B7 62.5(4) . . . . ? B6 B1 B2 B7 -37.7(4) . . . . ? N1 B1 B2 B8 146.9(4) . . . . ? B3 B1 B2 B8 36.9(3) . . . . ? B5 B1 B2 B8 -63.1(5) . . . . ? B4 B1 B2 B8 -0.5(4) . . . . ? B6 B1 B2 B8 -100.7(4) . . . . ? N1 B1 B2 B3 110.0(4) . . . . ? B5 B1 B2 B3 -100.0(4) . . . . ? B4 B1 B2 B3 -37.4(3) . . . . ? B6 B1 B2 B3 -137.6(3) . . . . ? N1 B1 B2 Br1 -2.4(6) . . . . ? B3 B1 B2 Br1 -112.5(4) . . . . ? B5 B1 B2 Br1 147.5(3) . . . . ? B4 B1 B2 Br1 -149.9(3) . . . . ? B6 B1 B2 Br1 110.0(4) . . . . ? N1 B1 B3 C6 152.4(4) . . . . ? B5 B1 B3 C6 1.4(4) . . . . ? B4 B1 B3 C6 39.2(3) . . . . ? B6 B1 B3 C6 -61.5(4) . . . . ? B2 B1 B3 C6 -98.5(3) . . . . ? N1 B1 B3 B4 113.2(4) . . . . ? B5 B1 B3 B4 -37.8(3) . . . . ? B6 B1 B3 B4 -100.7(3) . . . . ? B2 B1 B3 B4 -137.7(3) . . . . ? N1 B1 B3 B2 -109.1(4) . . . . ? B5 B1 B3 B2 99.9(4) . . . . ? B4 B1 B3 B2 137.7(3) . . . . ? B6 B1 B3 B2 37.0(3) . . . . ? N1 B1 B3 B8 -145.9(4) . . . . ? B5 B1 B3 B8 63.1(4) . . . . ? B4 B1 B3 B8 100.9(4) . . . . ? B6 B1 B3 B8 0.2(4) . . . . ? B2 B1 B3 B8 -36.8(3) . . . . ? B6 B2 B3 C6 61.8(5) . . . . ? B7 B2 B3 C6 -2.4(5) . . . . ? B8 B2 B3 C6 -39.6(4) . . . . ? B1 B2 B3 C6 99.6(4) . . . . ? Br1 B2 B3 C6 -150.1(3) . . . . ? B6 B2 B3 B4 0.6(5) . . . . ? B7 B2 B3 B4 -63.7(5) . . . . ? B8 B2 B3 B4 -100.8(4) . . . . ? B1 B2 B3 B4 38.3(3) . . . . ? Br1 B2 B3 B4 148.6(3) . . . . ? B6 B2 B3 B1 -37.8(3) . . . . ? B7 B2 B3 B1 -102.0(4) . . . . ? B8 B2 B3 B1 -139.1(4) . . . . ? Br1 B2 B3 B1 110.3(4) . . . . ? B6 B2 B3 B8 101.3(4) . . . . ? B7 B2 B3 B8 37.1(4) . . . . ? B1 B2 B3 B8 139.1(4) . . . . ? Br1 B2 B3 B8 -110.6(4) . . . . ? B1 B3 B4 C6 134.3(4) . . . . ? B2 B3 B4 C6 95.6(4) . . . . ? B8 B3 B4 C6 32.2(4) . . . . ? C6 B3 B4 B9 -32.5(4) . . . . ? B1 B3 B4 B9 101.8(4) . . . . ? B2 B3 B4 B9 63.1(5) . . . . ? B8 B3 B4 B9 -0.3(5) . . . . ? C6 B3 B4 B5 -96.1(4) . . . . ? B1 B3 B4 B5 38.2(4) . . . . ? B2 B3 B4 B5 -0.5(5) . . . . ? B8 B3 B4 B5 -63.9(5) . . . . ? C6 B3 B4 B1 -134.3(4) . . . . ? B2 B3 B4 B1 -38.7(3) . . . . ? B8 B3 B4 B1 -102.1(4) . . . . ? N1 B1 B4 C6 -148.2(4) . . . . ? B3 B1 B4 C6 -39.4(3) . . . . ? B5 B1 B4 C6 97.8(4) . . . . ? B6 B1 B4 C6 59.7(4) . . . . ? B2 B1 B4 C6 -2.1(4) . . . . ? N1 B1 B4 B9 151.4(4) . . . . ? B3 B1 B4 B9 -99.8(4) . . . . ? B5 B1 B4 B9 37.4(4) . . . . ? B6 B1 B4 B9 -0.6(5) . . . . ? B2 B1 B4 B9 -62.4(4) . . . . ? N1 B1 B4 B3 -108.8(5) . . . . ? B5 B1 B4 B3 137.2(4) . . . . ? B6 B1 B4 B3 99.1(4) . . . . ? B2 B1 B4 B3 37.3(3) . . . . ? N1 B1 B4 B5 114.0(5) . . . . ? B3 B1 B4 B5 -137.2(4) . . . . ? B6 B1 B4 B5 -38.1(4) . . . . ? B2 B1 B4 B5 -99.9(4) . . . . ? C6 B4 B5 C7 -0.9(4) . . . . ? B9 B4 B5 C7 -39.9(3) . . . . ? B3 B4 B5 C7 60.5(4) . . . . ? B1 B4 B5 C7 98.6(4) . . . . ? C6 B4 B5 B9 39.1(3) . . . . ? B3 B4 B5 B9 100.5(4) . . . . ? B1 B4 B5 B9 138.5(4) . . . . ? C6 B4 B5 B1 -99.4(4) . . . . ? B9 B4 B5 B1 -138.5(4) . . . . ? B3 B4 B5 B1 -38.1(4) . . . . ? C6 B4 B5 B6 -61.1(4) . . . . ? B9 B4 B5 B6 -100.2(4) . . . . ? B3 B4 B5 B6 0.2(5) . . . . ? B1 B4 B5 B6 38.3(3) . . . . ? N1 B1 B5 C7 150.3(4) . . . . ? B3 B1 B5 C7 -60.3(4) . . . . ? B4 B1 B5 C7 -98.1(4) . . . . ? B6 B1 B5 C7 39.1(4) . . . . ? B2 B1 B5 C7 2.1(5) . . . . ? N1 B1 B5 B4 -111.6(5) . . . . ? B3 B1 B5 B4 37.8(3) . . . . ? B6 B1 B5 B4 137.2(4) . . . . ? B2 B1 B5 B4 100.2(4) . . . . ? N1 B1 B5 B9 -148.5(4) . . . . ? B3 B1 B5 B9 0.9(5) . . . . ? B4 B1 B5 B9 -36.9(3) . . . . ? B6 B1 B5 B9 100.3(4) . . . . ? B2 B1 B5 B9 63.3(4) . . . . ? N1 B1 B5 B6 111.2(5) . . . . ? B3 B1 B5 B6 -99.4(4) . . . . ? B4 B1 B5 B6 -137.2(4) . . . . ? B2 B1 B5 B6 -37.0(4) . . . . ? B7 B2 B6 C7 39.6(3) . . . . ? B8 B2 B6 C7 2.2(4) . . . . ? B3 B2 B6 C7 -61.6(4) . . . . ? B1 B2 B6 C7 -99.0(4) . . . . ? Br1 B2 B6 C7 149.4(3) . . . . ? B7 B2 B6 B5 100.8(4) . . . . ? B8 B2 B6 B5 63.5(4) . . . . ? B3 B2 B6 B5 -0.4(5) . . . . ? B1 B2 B6 B5 -37.8(3) . . . . ? Br1 B2 B6 B5 -149.4(3) . . . . ? B7 B2 B6 B1 138.6(4) . . . . ? B8 B2 B6 B1 101.2(4) . . . . ? B3 B2 B6 B1 37.4(3) . . . . ? Br1 B2 B6 B1 -111.6(3) . . . . ? B8 B2 B6 B7 -37.4(3) . . . . ? B3 B2 B6 B7 -101.2(4) . . . . ? B1 B2 B6 B7 -138.6(4) . . . . ? Br1 B2 B6 B7 109.8(4) . . . . ? B4 B5 B6 C7 95.5(4) . . . . ? B9 B5 B6 C7 32.6(4) . . . . ? B1 B5 B6 C7 133.8(4) . . . . ? C7 B5 B6 B2 -95.4(4) . . . . ? B4 B5 B6 B2 0.1(5) . . . . ? B9 B5 B6 B2 -62.8(4) . . . . ? B1 B5 B6 B2 38.4(4) . . . . ? C7 B5 B6 B1 -133.8(4) . . . . ? B4 B5 B6 B1 -38.3(4) . . . . ? B9 B5 B6 B1 -101.2(4) . . . . ? C7 B5 B6 B7 -32.3(4) . . . . ? B4 B5 B6 B7 63.2(5) . . . . ? B9 B5 B6 B7 0.3(5) . . . . ? B1 B5 B6 B7 101.5(4) . . . . ? N1 B1 B6 C7 -154.0(4) . . . . ? B3 B1 B6 C7 60.8(4) . . . . ? B5 B1 B6 C7 -39.6(4) . . . . ? B4 B1 B6 C7 -1.8(5) . . . . ? B2 B1 B6 C7 98.0(4) . . . . ? N1 B1 B6 B2 107.9(4) . . . . ? B3 B1 B6 B2 -37.2(3) . . . . ? B5 B1 B6 B2 -137.7(4) . . . . ? B4 B1 B6 B2 -99.8(4) . . . . ? N1 B1 B6 B5 -114.4(5) . . . . ? B3 B1 B6 B5 100.4(4) . . . . ? B4 B1 B6 B5 37.8(4) . . . . ? B2 B1 B6 B5 137.7(4) . . . . ? N1 B1 B6 B7 144.9(4) . . . . ? B3 B1 B6 B7 -0.2(4) . . . . ? B5 B1 B6 B7 -100.6(4) . . . . ? B4 B1 B6 B7 -62.8(4) . . . . ? B2 B1 B6 B7 37.0(3) . . . . ? B6 B2 B7 C7 -39.3(3) . . . . ? B8 B2 B7 C7 98.5(4) . . . . ? B3 B2 B7 C7 60.8(5) . . . . ? B1 B2 B7 C7 -2.0(5) . . . . ? Br1 B2 B7 C7 -150.3(3) . . . . ? B6 B2 B7 B10 -99.6(4) . . . . ? B8 B2 B7 B10 38.2(4) . . . . ? B3 B2 B7 B10 0.5(5) . . . . ? B1 B2 B7 B10 -62.3(5) . . . . ? Br1 B2 B7 B10 149.4(4) . . . . ? B6 B2 B7 B8 -137.8(4) . . . . ? B3 B2 B7 B8 -37.7(4) . . . . ? B1 B2 B7 B8 -100.5(4) . . . . ? Br1 B2 B7 B8 111.2(4) . . . . ? B8 B2 B7 B6 137.8(4) . . . . ? B3 B2 B7 B6 100.1(4) . . . . ? B1 B2 B7 B6 37.3(3) . . . . ? Br1 B2 B7 B6 -111.0(4) . . . . ? B2 B6 B7 C7 133.4(4) . . . . ? B5 B6 B7 C7 32.4(3) . . . . ? B1 B6 B7 C7 95.7(4) . . . . ? C7 B6 B7 B10 -32.1(4) . . . . ? B2 B6 B7 B10 101.2(4) . . . . ? B5 B6 B7 B10 0.3(5) . . . . ? B1 B6 B7 B10 63.6(4) . . . . ? C7 B6 B7 B8 -95.5(4) . . . . ? B2 B6 B7 B8 37.8(3) . . . . ? B5 B6 B7 B8 -63.1(5) . . . . ? B1 B6 B7 B8 0.2(5) . . . . ? C7 B6 B7 B2 -133.4(4) . . . . ? B5 B6 B7 B2 -101.0(4) . . . . ? B1 B6 B7 B2 -37.7(3) . . . . ? C7 B7 B8 C6 0.4(5) . . . . ? B10 B7 B8 C6 -39.2(3) . . . . ? B2 B7 B8 C6 98.1(4) . . . . ? B6 B7 B8 C6 60.7(4) . . . . ? C7 B7 B8 B10 39.6(3) . . . . ? B2 B7 B8 B10 137.4(4) . . . . ? B6 B7 B8 B10 100.0(4) . . . . ? C7 B7 B8 B2 -97.8(4) . . . . ? B10 B7 B8 B2 -137.4(4) . . . . ? B6 B7 B8 B2 -37.4(3) . . . . ? C7 B7 B8 B3 -60.4(4) . . . . ? B10 B7 B8 B3 -100.0(4) . . . . ? B2 B7 B8 B3 37.4(3) . . . . ? B6 B7 B8 B3 -0.1(5) . . . . ? B6 B2 B8 C6 -60.8(4) . . . . ? B7 B2 B8 C6 -98.9(4) . . . . ? B3 B2 B8 C6 39.2(3) . . . . ? B1 B2 B8 C6 2.8(5) . . . . ? Br1 B2 B8 C6 152.3(3) . . . . ? B6 B2 B8 B7 38.1(3) . . . . ? B3 B2 B8 B7 138.1(4) . . . . ? B1 B2 B8 B7 101.7(4) . . . . ? Br1 B2 B8 B7 -108.8(4) . . . . ? B6 B2 B8 B10 0.2(5) . . . . ? B7 B2 B8 B10 -37.9(3) . . . . ? B3 B2 B8 B10 100.2(4) . . . . ? B1 B2 B8 B10 63.8(4) . . . . ? Br1 B2 B8 B10 -146.7(3) . . . . ? B6 B2 B8 B3 -100.0(4) . . . . ? B7 B2 B8 B3 -138.1(4) . . . . ? B1 B2 B8 B3 -36.3(3) . . . . ? Br1 B2 B8 B3 113.1(4) . . . . ? B4 B3 B8 C6 -32.1(4) . . . . ? B1 B3 B8 C6 -96.4(4) . . . . ? B2 B3 B8 C6 -133.9(4) . . . . ? C6 B3 B8 B7 96.3(4) . . . . ? B4 B3 B8 B7 64.3(4) . . . . ? B1 B3 B8 B7 -0.1(4) . . . . ? B2 B3 B8 B7 -37.5(3) . . . . ? C6 B3 B8 B10 33.2(4) . . . . ? B4 B3 B8 B10 1.2(5) . . . . ? B1 B3 B8 B10 -63.2(4) . . . . ? B2 B3 B8 B10 -100.7(4) . . . . ? C6 B3 B8 B2 133.9(4) . . . . ? B4 B3 B8 B2 101.8(4) . . . . ? B1 B3 B8 B2 37.5(3) . . . . ? B3 B4 B9 C6 33.0(3) . . . . ? B5 B4 B9 C6 133.6(4) . . . . ? B1 B4 B9 C6 96.3(4) . . . . ? C6 B4 B9 C7 -93.5(4) . . . . ? B3 B4 B9 C7 -60.5(5) . . . . ? B5 B4 B9 C7 40.1(4) . . . . ? B1 B4 B9 C7 2.8(5) . . . . ? C6 B4 B9 B5 -133.6(4) . . . . ? B3 B4 B9 B5 -100.6(4) . . . . ? B1 B4 B9 B5 -37.3(4) . . . . ? C6 B4 B9 B10 -33.7(4) . . . . ? B3 B4 B9 B10 -0.7(5) . . . . ? B5 B4 B9 B10 99.9(4) . . . . ? B1 B4 B9 B10 62.6(5) . . . . ? C7 B5 B9 C6 93.0(4) . . . . ? B4 B5 B9 C6 -40.1(3) . . . . ? B1 B5 B9 C6 -2.9(5) . . . . ? B6 B5 B9 C6 60.7(4) . . . . ? B4 B5 B9 C7 -133.1(4) . . . . ? B1 B5 B9 C7 -95.9(4) . . . . ? B6 B5 B9 C7 -32.3(3) . . . . ? C7 B5 B9 B4 133.1(4) . . . . ? B1 B5 B9 B4 37.2(3) . . . . ? B6 B5 B9 B4 100.8(4) . . . . ? C7 B5 B9 B10 31.5(3) . . . . ? B4 B5 B9 B10 -101.6(4) . . . . ? B1 B5 B9 B10 -64.4(4) . . . . ? B6 B5 B9 B10 -0.8(5) . . . . ? B8 B7 B10 C7 133.1(4) . . . . ? B2 B7 B10 C7 94.8(4) . . . . ? B6 B7 B10 C7 32.1(4) . . . . ? C7 B7 B10 C6 -93.2(4) . . . . ? B8 B7 B10 C6 40.0(4) . . . . ? B2 B7 B10 C6 1.7(5) . . . . ? B6 B7 B10 C6 -61.1(5) . . . . ? C7 B7 B10 B8 -133.1(4) . . . . ? B2 B7 B10 B8 -38.3(4) . . . . ? B6 B7 B10 B8 -101.0(4) . . . . ? C7 B7 B10 B9 -32.9(4) . . . . ? B8 B7 B10 B9 100.2(4) . . . . ? B2 B7 B10 B9 61.9(5) . . . . ? B6 B7 B10 B9 -0.8(5) . . . . ? C6 B8 B10 C7 93.5(4) . . . . ? B7 B8 B10 C7 -40.6(4) . . . . ? B2 B8 B10 C7 -2.6(5) . . . . ? B3 B8 B10 C7 60.4(5) . . . . ? B7 B8 B10 C6 -134.2(4) . . . . ? B2 B8 B10 C6 -96.1(4) . . . . ? B3 B8 B10 C6 -33.1(4) . . . . ? C6 B8 B10 B7 134.2(4) . . . . ? B2 B8 B10 B7 38.1(3) . . . . ? B3 B8 B10 B7 101.1(4) . . . . ? C6 B8 B10 B9 31.5(4) . . . . ? B7 B8 B10 B9 -102.6(4) . . . . ? B2 B8 B10 B9 -64.5(5) . . . . ? B3 B8 B10 B9 -1.6(5) . . . . ? C6 B9 B10 C7 -129.3(4) . . . . ? B4 B9 B10 C7 -95.5(4) . . . . ? B5 B9 B10 C7 -32.0(3) . . . . ? C7 B9 B10 C6 129.3(4) . . . . ? B4 B9 B10 C6 33.8(3) . . . . ? B5 B9 B10 C6 97.2(4) . . . . ? C6 B9 B10 B7 -96.2(4) . . . . ? C7 B9 B10 B7 33.0(4) . . . . ? B4 B9 B10 B7 -62.4(5) . . . . ? B5 B9 B10 B7 1.0(5) . . . . ? C6 B9 B10 B8 -32.4(4) . . . . ? C7 B9 B10 B8 96.8(4) . . . . ? B4 B9 B10 B8 1.4(5) . . . . ? B5 B9 B10 B8 64.8(5) . . . . ? N1 N2 C2 C3 -0.6(5) . . . . ? N1 N2 C2 C1 -177.3(4) . . . . ? N2 C2 C3 C4 0.0(5) . . . . ? C1 C2 C3 C4 176.5(4) . . . . ? C2 C3 C4 N1 0.5(5) . . . . ? C2 C3 C4 C5 179.9(4) . . . . ? N2 N1 C4 C3 -0.9(4) . . . . ? B1 N1 C4 C3 -176.0(4) . . . . ? N2 N1 C4 C5 179.7(4) . . . . ? B1 N1 C4 C5 4.5(7) . . . . ? C7 B9 C6 B4 100.6(4) . . . . ? B5 B9 C6 B4 40.5(3) . . . . ? B10 B9 C6 B4 142.1(4) . . . . ? C7 B9 C6 B10 -41.5(3) . . . . ? B4 B9 C6 B10 -142.1(4) . . . . ? B5 B9 C6 B10 -101.6(4) . . . . ? C7 B9 C6 B3 64.2(4) . . . . ? B4 B9 C6 B3 -36.4(4) . . . . ? B5 B9 C6 B3 4.1(5) . . . . ? B10 B9 C6 B3 105.7(4) . . . . ? C7 B9 C6 B8 -6.3(5) . . . . ? B4 B9 C6 B8 -106.9(4) . . . . ? B5 B9 C6 B8 -66.4(5) . . . . ? B10 B9 C6 B8 35.2(4) . . . . ? B3 B4 C6 B9 -142.6(4) . . . . ? B5 B4 C6 B9 -40.5(3) . . . . ? B1 B4 C6 B9 -102.8(4) . . . . ? B9 B4 C6 B10 37.6(4) . . . . ? B3 B4 C6 B10 -105.0(4) . . . . ? B5 B4 C6 B10 -2.8(5) . . . . ? B1 B4 C6 B10 -65.2(4) . . . . ? B9 B4 C6 B3 142.6(4) . . . . ? B5 B4 C6 B3 102.2(4) . . . . ? B1 B4 C6 B3 39.8(3) . . . . ? B9 B4 C6 B8 107.0(4) . . . . ? B3 B4 C6 B8 -35.6(4) . . . . ? B5 B4 C6 B8 66.6(5) . . . . ? B1 B4 C6 B8 4.2(5) . . . . ? C7 B10 C6 B9 42.6(3) . . . . ? B7 B10 C6 B9 103.7(4) . . . . ? B8 B10 C6 B9 143.8(4) . . . . ? C7 B10 C6 B4 5.2(5) . . . . ? B7 B10 C6 B4 66.3(5) . . . . ? B8 B10 C6 B4 106.4(4) . . . . ? B9 B10 C6 B4 -37.4(4) . . . . ? C7 B10 C6 B3 -64.5(5) . . . . ? B7 B10 C6 B3 -3.4(6) . . . . ? B8 B10 C6 B3 36.7(4) . . . . ? B9 B10 C6 B3 -107.1(5) . . . . ? C7 B10 C6 B8 -101.3(4) . . . . ? B7 B10 C6 B8 -40.2(4) . . . . ? B9 B10 C6 B8 -143.8(4) . . . . ? B4 B3 C6 B9 36.6(4) . . . . ? B1 B3 C6 B9 -3.5(5) . . . . ? B2 B3 C6 B9 -67.2(5) . . . . ? B8 B3 C6 B9 -107.2(4) . . . . ? B1 B3 C6 B4 -40.2(3) . . . . ? B2 B3 C6 B4 -103.8(4) . . . . ? B8 B3 C6 B4 -143.8(4) . . . . ? B4 B3 C6 B10 107.5(4) . . . . ? B1 B3 C6 B10 67.4(5) . . . . ? B2 B3 C6 B10 3.7(5) . . . . ? B8 B3 C6 B10 -36.3(4) . . . . ? B4 B3 C6 B8 143.8(4) . . . . ? B1 B3 C6 B8 103.6(4) . . . . ? B2 B3 C6 B8 40.0(4) . . . . ? B7 B8 C6 B9 4.0(5) . . . . ? B10 B8 C6 B9 -35.9(4) . . . . ? B2 B8 C6 B9 66.3(5) . . . . ? B3 B8 C6 B9 106.3(4) . . . . ? B7 B8 C6 B4 -66.9(5) . . . . ? B10 B8 C6 B4 -106.7(4) . . . . ? B2 B8 C6 B4 -4.5(5) . . . . ? B3 B8 C6 B4 35.5(4) . . . . ? B7 B8 C6 B10 39.9(4) . . . . ? B2 B8 C6 B10 102.2(4) . . . . ? B3 B8 C6 B10 142.2(4) . . . . ? B7 B8 C6 B3 -102.3(4) . . . . ? B10 B8 C6 B3 -142.2(4) . . . . ? B2 B8 C6 B3 -39.9(3) . . . . ? C6 B10 C7 B6 65.4(4) . . . . ? B7 B10 C7 B6 -36.5(4) . . . . ? B8 B10 C7 B6 4.3(5) . . . . ? B9 B10 C7 B6 106.9(4) . . . . ? C6 B10 C7 B7 101.9(4) . . . . ? B8 B10 C7 B7 40.8(3) . . . . ? B9 B10 C7 B7 143.5(4) . . . . ? C6 B10 C7 B9 -41.5(3) . . . . ? B7 B10 C7 B9 -143.5(4) . . . . ? B8 B10 C7 B9 -102.6(4) . . . . ? C6 B10 C7 B5 -5.8(5) . . . . ? B7 B10 C7 B5 -107.7(4) . . . . ? B8 B10 C7 B5 -66.9(5) . . . . ? B9 B10 C7 B5 35.7(4) . . . . ? B2 B6 C7 B10 -4.2(5) . . . . ? B5 B6 C7 B10 -107.4(4) . . . . ? B1 B6 C7 B10 -67.4(5) . . . . ? B7 B6 C7 B10 36.0(4) . . . . ? B2 B6 C7 B7 -40.2(3) . . . . ? B5 B6 C7 B7 -143.5(4) . . . . ? B1 B6 C7 B7 -103.4(4) . . . . ? B2 B6 C7 B9 67.0(5) . . . . ? B5 B6 C7 B9 -36.2(4) . . . . ? B1 B6 C7 B9 3.8(5) . . . . ? B7 B6 C7 B9 107.2(5) . . . . ? B2 B6 C7 B5 103.3(4) . . . . ? B1 B6 C7 B5 40.1(4) . . . . ? B7 B6 C7 B5 143.5(4) . . . . ? B8 B7 C7 B10 -40.7(4) . . . . ? B2 B7 C7 B10 -103.1(4) . . . . ? B6 B7 C7 B10 -143.2(4) . . . . ? B10 B7 C7 B6 143.2(4) . . . . ? B8 B7 C7 B6 102.5(4) . . . . ? B2 B7 C7 B6 40.1(3) . . . . ? B10 B7 C7 B9 36.1(4) . . . . ? B8 B7 C7 B9 -4.6(5) . . . . ? B2 B7 C7 B9 -67.0(5) . . . . ? B6 B7 C7 B9 -107.0(4) . . . . ? B10 B7 C7 B5 106.7(4) . . . . ? B8 B7 C7 B5 66.1(5) . . . . ? B2 B7 C7 B5 3.6(5) . . . . ? B6 B7 C7 B5 -36.4(4) . . . . ? C6 B9 C7 B10 42.4(3) . . . . ? B4 B9 C7 B10 103.0(4) . . . . ? B5 B9 C7 B10 143.7(4) . . . . ? C6 B9 C7 B6 -64.8(5) . . . . ? B4 B9 C7 B6 -4.2(6) . . . . ? B5 B9 C7 B6 36.5(4) . . . . ? B10 B9 C7 B6 -107.2(4) . . . . ? C6 B9 C7 B7 6.6(5) . . . . ? B4 B9 C7 B7 67.2(5) . . . . ? B5 B9 C7 B7 108.0(4) . . . . ? B10 B9 C7 B7 -35.8(4) . . . . ? C6 B9 C7 B5 -101.4(4) . . . . ? B4 B9 C7 B5 -40.7(4) . . . . ? B10 B9 C7 B5 -143.7(4) . . . . ? B4 B5 C7 B10 4.4(5) . . . . ? B9 B5 C7 B10 -36.0(4) . . . . ? B1 B5 C7 B10 66.7(5) . . . . ? B6 B5 C7 B10 107.0(4) . . . . ? B4 B5 C7 B6 -102.6(4) . . . . ? B9 B5 C7 B6 -143.0(4) . . . . ? B1 B5 C7 B6 -40.3(4) . . . . ? B4 B5 C7 B7 -66.0(5) . . . . ? B9 B5 C7 B7 -106.4(5) . . . . ? B1 B5 C7 B7 -3.7(6) . . . . ? B6 B5 C7 B7 36.6(4) . . . . ? B4 B5 C7 B9 40.4(3) . . . . ? B1 B5 C7 B9 102.7(4) . . . . ? B6 B5 C7 B9 143.0(4) . . . . ?