#------------------------------------------------------------------------------ #$Date: 2019-06-12 03:25:16 +0300 (Wed, 12 Jun 2019) $ #$Revision: 215852 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551352.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_1551352 loop_ _publ_author_name 'Brueckner, Tobias' 'Dewhurst, Rian David' 'Dellermann, Theresa' 'M\"uller, Marcel' 'Braunschweig, Holger' _publ_section_title ; Mild Synthesis of Diboryldiborenes by Diboration of B-B Triple Bonds ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC02544H _journal_year 2019 _chemical_formula_moiety 'C72 H84 B4 N4 S4' _chemical_formula_sum 'C72 H84 B4 N4 S4' _chemical_formula_weight 1176.91 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-11-29 deposited with the CCDC. 2019-06-10 downloaded from the CCDC. ; _cell_angle_alpha 87.1300(10) _cell_angle_beta 83.4460(10) _cell_angle_gamma 65.9460(10) _cell_formula_units_Z 1 _cell_length_a 10.4711(6) _cell_length_b 12.1436(7) _cell_length_c 14.1733(8) _cell_measurement_reflns_used 8370 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.78 _cell_measurement_theta_min 2.34 _cell_volume 1634.96(16) _computing_cell_refinement 'Saint+ ver. V8.38A (Bruker AXS)' _computing_data_collection 'APEX2 ver. 2014.9 (Bruker AXS)' _computing_data_reduction 'Saint+ ver. V8.38A (Bruker AXS)' _computing_molecular_graphics 'ShelXLe (Huebschle et all, 2011)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_detector 'CCD area detector (Apex2)' _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker X8-APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0349 _diffrn_reflns_av_unetI/netI 0.0425 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15055 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 1.836 _diffrn_source 'rotating-anode (Nonius FR-591)' _exptl_absorpt_coefficient_mu 0.190 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.7000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SadAbs 2016/2 (Bruker AXS)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.195 _exptl_crystal_description block _exptl_crystal_F_000 628 _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.392 _exptl_crystal_size_min 0.31 _refine_diff_density_max 0.573 _refine_diff_density_min -0.412 _refine_diff_density_rms 0.054 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.683 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 381 _refine_ls_number_reflns 6664 _refine_ls_number_restraints 32 _refine_ls_restrained_S_all 0.686 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0428 _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^)+(0.0775P)^2^+3.6573P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1081 _refine_ls_wR_factor_ref 0.1149 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5859 _reflns_number_total 6664 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc02544h2.cif _cod_data_source_block 2d _cod_database_code 1551352 _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_res_file ; ToBr010.res created by SHELXL-2014/7 TITL test_a.res in P-1 REM Old TITL test in P-1 REM SHELXT solution in P-1 REM R1 0.119, Rweak 0.006, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C37 B N2 S2 CELL 0.71073 10.4711 12.1436 14.1733 87.130 83.446 65.946 ZERR 1.000 0.0006 0.0007 0.0008 0.001 0.001 0.001 LATT 1 SFAC C H B N S UNIT 72 84 4 4 4 TEMP 23.000 L.S. 10 BOND $H acta 52 conf shel 999 0.8 LIST 4 FMAP 2 PLAN 20 WGHT 0.077500 3.657300 FVAR 0.60429 0.50000 S1 5 0.413938 0.593632 0.243036 11.00000 0.01257 0.02047 = 0.01199 0.00110 -0.00074 -0.00649 B1 3 0.512700 0.558562 0.347319 11.00000 0.01323 0.01121 = 0.01368 -0.00005 -0.00082 -0.00402 S2 5 0.691491 0.546174 0.308354 11.00000 0.01332 0.02100 = 0.01102 0.00211 -0.00076 -0.00805 N1 4 0.222317 0.703013 0.545306 11.00000 0.01087 0.01404 = 0.01406 -0.00136 0.00057 -0.00449 N2 4 0.197782 0.557303 0.473866 11.00000 0.01078 0.01684 = 0.01418 -0.00283 0.00149 -0.00612 C1 1 0.212592 0.475028 0.398973 11.00000 0.01145 0.01990 = 0.01326 -0.00212 0.00135 -0.00923 C2 1 0.280026 0.349335 0.410114 11.00000 0.01370 0.01933 = 0.01595 -0.00135 0.00116 -0.01059 C3 1 0.263907 0.800539 0.560983 11.00000 0.01327 0.01176 = 0.01817 -0.00190 0.00111 -0.00344 C4 1 0.274706 0.827754 0.654344 11.00000 0.01810 0.01474 = 0.01970 -0.00044 -0.00136 -0.00560 C5 1 0.290424 0.604149 0.490160 11.00000 0.01426 0.01190 = 0.00884 0.00358 -0.00259 -0.00479 C6 1 0.680655 0.559487 0.185524 11.00000 0.01840 0.02142 = 0.01141 0.00215 -0.00106 -0.00937 C7 1 0.548265 0.588042 0.155182 11.00000 0.01709 0.01705 = 0.01353 0.00014 0.00076 -0.00753 C8 1 0.147561 0.446893 0.247515 11.00000 0.01741 0.03242 = 0.01352 0.00098 -0.00192 -0.01430 AFIX 43 H00C 2 0.102869 0.479658 0.193412 11.00000 -1.20000 AFIX 0 C9 1 0.059924 0.618579 0.528641 11.00000 0.01152 0.02150 = 0.01691 -0.00284 0.00137 -0.00609 AFIX 23 H00A 2 0.044710 0.567699 0.579747 11.00000 -1.20000 H00B 2 -0.015790 0.641837 0.488251 11.00000 -1.20000 AFIX 0 C10 1 0.071245 0.728752 0.567170 11.00000 0.01158 0.02229 = 0.02243 -0.00574 0.00376 -0.00567 AFIX 23 H00D 2 0.013120 0.801866 0.535594 11.00000 -1.20000 H00E 2 0.043689 0.736881 0.635026 11.00000 -1.20000 AFIX 0 C11 1 0.144248 0.524549 0.317782 11.00000 0.01223 0.02401 = 0.01740 0.00107 0.00023 -0.00971 C12 1 0.273077 0.877640 0.484689 11.00000 0.01786 0.01395 = 0.01949 -0.00024 0.00173 -0.00356 C13 1 0.215137 0.322406 0.255319 11.00000 0.02138 0.03218 = 0.01600 -0.00474 0.00290 -0.01904 C14 1 0.262431 0.751884 0.740286 11.00000 0.02528 0.01722 = 0.01665 -0.00118 -0.00214 -0.00952 AFIX 13 H00I 2 0.259039 0.678191 0.717830 11.00000 -1.20000 AFIX 0 C15 1 0.346464 0.291290 0.497845 11.00000 0.02138 0.01694 = 0.02036 0.00039 -0.00402 -0.01070 AFIX 137 H00F 2 0.395522 0.205911 0.488181 11.00000 -1.50000 H00G 2 0.274928 0.306477 0.550288 11.00000 -1.50000 H00H 2 0.411587 0.324224 0.511378 11.00000 -1.50000 AFIX 0 C16 1 0.281127 0.276238 0.336855 11.00000 0.01896 0.02124 = 0.01981 -0.00340 0.00260 -0.01265 AFIX 43 H00K 2 0.328039 0.193082 0.342887 11.00000 -1.20000 AFIX 0 C17 1 0.064933 0.658754 0.303435 11.00000 0.01636 0.02637 = 0.02214 0.00367 -0.00478 -0.00622 AFIX 137 H00J 2 0.082038 0.679207 0.238299 11.00000 -1.50000 H00L 2 0.096351 0.701837 0.343750 11.00000 -1.50000 H00M 2 -0.033916 0.680372 0.319152 11.00000 -1.50000 AFIX 0 C18 1 0.530938 0.603810 0.058412 11.00000 0.02244 0.02688 = 0.01556 0.00284 -0.00436 -0.01280 AFIX 43 H00N 2 0.442480 0.625454 0.038087 11.00000 -1.20000 AFIX 0 C19 1 0.296111 0.931160 0.669919 11.00000 0.03523 0.02080 = 0.02274 -0.00308 -0.00502 -0.01356 AFIX 43 H00O 2 0.303826 0.949606 0.731342 11.00000 -1.20000 AFIX 0 C20 1 0.255721 0.858231 0.382731 11.00000 0.02623 0.01346 = 0.01693 0.00144 0.00008 -0.00312 AFIX 13 H00P 2 0.264736 0.775182 0.377311 11.00000 -1.20000 AFIX 0 C21 1 0.306088 1.006718 0.596069 11.00000 0.04454 0.01917 = 0.03161 -0.00147 -0.00412 -0.01884 AFIX 43 H00Q 2 0.320275 1.075389 0.607685 11.00000 -1.20000 AFIX 0 C22 1 0.645854 0.587111 -0.007085 11.00000 0.03136 0.04631 = 0.01123 0.00329 -0.00180 -0.02088 AFIX 43 H00R 2 0.634646 0.597296 -0.071538 11.00000 -1.20000 AFIX 0 C23 1 0.127929 0.817764 0.805712 11.00000 0.02936 0.03353 = 0.01912 -0.00070 0.00088 -0.01060 AFIX 137 H00S 2 0.120520 0.765376 0.857072 11.00000 -1.50000 H00T 2 0.047941 0.840667 0.770377 11.00000 -1.50000 H00U 2 0.130937 0.888584 0.830738 11.00000 -1.50000 AFIX 0 C24 1 0.369848 0.874283 0.312315 11.00000 0.04806 0.02210 = 0.02470 -0.00038 0.00960 -0.01634 AFIX 137 H00V 2 0.359971 0.855036 0.249420 11.00000 -1.50000 H00W 2 0.460962 0.821493 0.329746 11.00000 -1.50000 H00X 2 0.359924 0.956352 0.313779 11.00000 -1.50000 AFIX 0 C25 1 0.390125 0.715399 0.796407 11.00000 0.03224 0.02107 = 0.02679 0.00149 -0.00922 -0.01016 AFIX 137 H00Y 2 0.383373 0.662330 0.847404 11.00000 -1.50000 H00Z 2 0.392650 0.786155 0.821925 11.00000 -1.50000 H010 2 0.474466 0.674824 0.755101 11.00000 -1.50000 AFIX 0 C26 1 0.294807 0.979416 0.504694 11.00000 0.03531 0.01802 = 0.02493 0.00386 -0.00019 -0.01238 AFIX 43 H011 2 0.301933 1.030480 0.455174 11.00000 -1.20000 AFIX 0 C27 1 0.795680 0.542037 0.119006 11.00000 0.01774 0.04995 = 0.01855 0.00324 -0.00028 -0.01610 AFIX 43 H012 2 0.884190 0.521619 0.138867 11.00000 -1.20000 AFIX 0 C28 1 0.777925 0.555158 0.023305 11.00000 0.02538 0.06405 = 0.01636 0.00207 0.00520 -0.02187 AFIX 43 H013 2 0.855069 0.542482 -0.021120 11.00000 -1.20000 AFIX 0 C29 1 0.218508 0.239598 0.178048 11.00000 0.04316 0.03988 = 0.02073 -0.00825 -0.00020 -0.02635 AFIX 137 H014 2 0.227937 0.162996 0.205248 11.00000 -1.50000 H015 2 0.296912 0.228464 0.131545 11.00000 -1.50000 H016 2 0.132818 0.274737 0.148271 11.00000 -1.50000 AFIX 0 C30 1 0.109607 0.942967 0.356555 11.00000 0.03749 0.02343 = 0.02730 -0.00166 -0.00950 0.00301 AFIX 137 H017 2 0.098609 0.925072 0.293535 11.00000 -1.50000 H018 2 0.099519 1.025002 0.358993 11.00000 -1.50000 H019 2 0.039100 0.931944 0.400727 11.00000 -1.50000 AFIX 0 B3 3 0.454146 0.541942 0.459015 11.00000 0.01113 0.01162 = 0.01258 -0.00040 -0.00029 -0.00525 REM ##### SIMU 0.005 c1_1 > c6_11 RESI 1 BEN PART 1 10.5 C1 1 0.852581 0.842652 0.078409 10.50000 0.05973 AFIX 43 H1 2 0.931915 0.774575 0.091045 10.50000 -1.20000 AFIX 0 C2 1 0.721774 0.854412 0.127960 10.50000 0.05345 AFIX 43 H2 2 0.712170 0.796267 0.169943 10.50000 -1.20000 AFIX 0 C3 1 0.610355 0.959991 0.108068 10.50000 0.04274 AFIX 43 H3 2 0.522326 0.975448 0.140291 10.50000 -1.20000 AFIX 0 C4 1 0.623501 1.043794 0.042514 10.50000 0.04175 AFIX 43 H4 2 0.544582 1.112679 0.030671 10.50000 -1.20000 AFIX 0 C5 1 0.753344 1.026310 -0.005934 10.50000 0.04581 AFIX 43 H5 2 0.762813 1.081755 -0.050812 10.50000 -1.20000 AFIX 0 C6 1 0.870328 0.921256 0.015512 10.50000 0.04768 AFIX 43 H6 2 0.959404 0.907183 -0.014284 10.50000 -1.20000 AFIX 0 PART 0 RESI 0 RESI 11 PART 2 10.5 C1 1 0.830690 0.818008 0.102695 10.50000 0.04914 AFIX 43 H1 2 0.880372 0.743473 0.129843 10.50000 -1.20000 AFIX 0 C2 1 0.685463 0.879315 0.123375 10.50000 0.05546 AFIX 43 H2 2 0.638291 0.845843 0.167299 10.50000 -1.20000 AFIX 0 C3 1 0.611553 0.984684 0.082209 10.50000 0.05457 AFIX 43 H3 2 0.514887 1.022819 0.097799 10.50000 -1.20000 AFIX 0 C4 1 0.678496 1.036738 0.016760 10.50000 0.05936 AFIX 43 H4 2 0.627592 1.109427 -0.012448 10.50000 -1.20000 AFIX 0 C5 1 0.822143 0.979159 -0.004605 10.50000 0.04967 AFIX 43 H5 2 0.868638 1.012160 -0.049473 10.50000 -1.20000 AFIX 0 C6 1 0.896395 0.873160 0.040380 10.50000 0.04574 AFIX 43 H6 2 0.993825 0.837814 0.028282 10.50000 -1.20000 PART 0 RESI 0 AFIX 0 HKLF 4 REM test_a.res in P-1 REM R1 = 0.0428 for 5859 Fo > 4sig(Fo) and 0.0489 for all 6664 data REM 381 parameters refined using 32 restraints END WGHT 0.0423 1.2174 REM Highest difference peak 0.573, deepest hole -0.412, 1-sigma level 0.054 Q1 1 0.7037 1.0737 -0.0264 11.00000 0.05 0.57 Q2 1 0.7628 0.9940 0.0177 11.00000 0.05 0.46 Q3 1 0.7783 0.8655 0.1027 11.00000 0.05 0.43 Q4 1 0.2759 0.7818 0.6948 11.00000 0.05 0.40 Q5 1 0.6006 1.0848 0.0187 11.00000 0.05 0.40 Q6 1 0.6865 0.5602 0.2400 11.00000 0.05 0.36 Q7 1 0.8861 0.9653 -0.0132 11.00000 0.05 0.36 Q8 1 0.0593 0.6765 0.5458 11.00000 0.05 0.35 Q9 1 0.4814 0.5915 0.1937 11.00000 0.05 0.34 Q10 1 0.2667 0.8414 0.5200 11.00000 0.05 0.32 Q11 1 0.6644 1.0087 0.0545 11.00000 0.05 0.31 Q12 1 0.2656 0.8639 0.4356 11.00000 0.05 0.31 Q13 1 0.8106 1.0973 -0.0564 11.00000 0.05 0.31 Q14 1 0.5421 0.5744 0.1069 11.00000 0.05 0.31 Q15 1 0.4666 0.5605 0.2960 11.00000 0.05 0.31 Q16 1 0.2439 0.8235 0.6115 11.00000 0.05 0.30 Q17 1 0.4892 0.5568 0.4065 11.00000 0.05 0.30 Q18 1 0.7370 0.5394 0.1521 11.00000 0.05 0.29 Q19 1 0.1972 0.5013 0.3522 11.00000 0.05 0.29 Q20 1 0.2075 0.5223 0.4436 11.00000 0.05 0.29 ; _shelx_res_checksum 29418 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 S1 S 0.41394(4) 0.59363(4) 0.24304(3) 0.01516(11) Uani 1 1 d . . . . . B1 B 0.51270(18) 0.55856(15) 0.34732(13) 0.0131(3) Uani 1 1 d . . . . . S2 S 0.69149(4) 0.54617(4) 0.30835(3) 0.01487(11) Uani 1 1 d . . . . . N1 N 0.22232(14) 0.70301(12) 0.54531(9) 0.0133(3) Uani 1 1 d . . . . . N2 N 0.19778(14) 0.55730(12) 0.47387(9) 0.0139(3) Uani 1 1 d . . . . . C1 C 0.21259(16) 0.47503(15) 0.39897(11) 0.0141(3) Uani 1 1 d . . . . . C2 C 0.28003(17) 0.34933(15) 0.41011(11) 0.0152(3) Uani 1 1 d . . . . . C3 C 0.26391(17) 0.80054(14) 0.56098(12) 0.0151(3) Uani 1 1 d . . . . . C4 C 0.27471(18) 0.82775(15) 0.65434(12) 0.0179(3) Uani 1 1 d . . . . . C5 C 0.29042(16) 0.60415(14) 0.49016(10) 0.0118(3) Uani 1 1 d . . . . . C6 C 0.68066(18) 0.55949(15) 0.18552(11) 0.0168(3) Uani 1 1 d . . . . . C7 C 0.54826(17) 0.58804(15) 0.15518(11) 0.0159(3) Uani 1 1 d . . . . . C8 C 0.14756(18) 0.44689(17) 0.24752(12) 0.0198(4) Uani 1 1 d . . . . . H00C H 0.1029 0.4797 0.1934 0.024 Uiso 1 1 calc R U . . . C9 C 0.05992(17) 0.61858(15) 0.52864(12) 0.0170(3) Uani 1 1 d . . . . . H00A H 0.0447 0.5677 0.5797 0.020 Uiso 1 1 calc R U . . . H00B H -0.0158 0.6418 0.4883 0.020 Uiso 1 1 calc R U . . . C10 C 0.07124(17) 0.72875(16) 0.56717(13) 0.0194(3) Uani 1 1 d . . . . . H00D H 0.0131 0.8019 0.5356 0.023 Uiso 1 1 calc R U . . . H00E H 0.0437 0.7369 0.6350 0.023 Uiso 1 1 calc R U . . . C11 C 0.14425(17) 0.52455(16) 0.31778(12) 0.0173(3) Uani 1 1 d . . . . . C12 C 0.27308(18) 0.87764(15) 0.48469(12) 0.0183(3) Uani 1 1 d . . . . . C13 C 0.21514(19) 0.32241(17) 0.25532(12) 0.0207(4) Uani 1 1 d . . . . . C14 C 0.26243(19) 0.75188(15) 0.74029(12) 0.0194(3) Uani 1 1 d . . . . . H00I H 0.2590 0.6782 0.7178 0.023 Uiso 1 1 calc R U . . . C15 C 0.34646(18) 0.29129(15) 0.49784(12) 0.0185(3) Uani 1 1 d . . . . . H00F H 0.3955 0.2059 0.4882 0.028 Uiso 1 1 calc R U . . . H00G H 0.2749 0.3065 0.5503 0.028 Uiso 1 1 calc R U . . . H00H H 0.4116 0.3242 0.5114 0.028 Uiso 1 1 calc R U . . . C16 C 0.28113(18) 0.27624(16) 0.33686(12) 0.0188(3) Uani 1 1 d . . . . . H00K H 0.3280 0.1931 0.3429 0.023 Uiso 1 1 calc R U . . . C17 C 0.06493(18) 0.65875(16) 0.30343(13) 0.0223(4) Uani 1 1 d . . . . . H00J H 0.0820 0.6792 0.2383 0.033 Uiso 1 1 calc R U . . . H00L H 0.0964 0.7018 0.3437 0.033 Uiso 1 1 calc R U . . . H00M H -0.0339 0.6804 0.3192 0.033 Uiso 1 1 calc R U . . . C18 C 0.53094(19) 0.60381(16) 0.05841(12) 0.0206(4) Uani 1 1 d . . . . . H00N H 0.4425 0.6255 0.0381 0.025 Uiso 1 1 calc R U . . . C19 C 0.2961(2) 0.93116(17) 0.66992(13) 0.0252(4) Uani 1 1 d . . . . . H00O H 0.3038 0.9496 0.7313 0.030 Uiso 1 1 calc R U . . . C20 C 0.25572(19) 0.85823(15) 0.38273(12) 0.0207(4) Uani 1 1 d . . . . . H00P H 0.2647 0.7752 0.3773 0.025 Uiso 1 1 calc R U . . . C21 C 0.3061(2) 1.00672(17) 0.59607(14) 0.0298(4) Uani 1 1 d . . . . . H00Q H 0.3203 1.0754 0.6077 0.036 Uiso 1 1 calc R U . . . C22 C 0.6459(2) 0.5871(2) -0.00709(13) 0.0281(4) Uani 1 1 d . . . . . H00R H 0.6346 0.5973 -0.0715 0.034 Uiso 1 1 calc R U . . . C23 C 0.1279(2) 0.81776(19) 0.80571(13) 0.0283(4) Uani 1 1 d . . . . . H00S H 0.1205 0.7654 0.8571 0.042 Uiso 1 1 calc R U . . . H00T H 0.0479 0.8407 0.7704 0.042 Uiso 1 1 calc R U . . . H00U H 0.1309 0.8886 0.8307 0.042 Uiso 1 1 calc R U . . . C24 C 0.3698(2) 0.87428(18) 0.31232(14) 0.0320(5) Uani 1 1 d . . . . . H00V H 0.3600 0.8550 0.2494 0.048 Uiso 1 1 calc R U . . . H00W H 0.4610 0.8215 0.3297 0.048 Uiso 1 1 calc R U . . . H00X H 0.3599 0.9564 0.3138 0.048 Uiso 1 1 calc R U . . . C25 C 0.3901(2) 0.71540(17) 0.79641(14) 0.0264(4) Uani 1 1 d . . . . . H00Y H 0.3834 0.6623 0.8474 0.040 Uiso 1 1 calc R U . . . H00Z H 0.3927 0.7862 0.8219 0.040 Uiso 1 1 calc R U . . . H010 H 0.4745 0.6748 0.7551 0.040 Uiso 1 1 calc R U . . . C26 C 0.2948(2) 0.97942(16) 0.50469(14) 0.0260(4) Uani 1 1 d . . . . . H011 H 0.3019 1.0305 0.4552 0.031 Uiso 1 1 calc R U . . . C27 C 0.7957(2) 0.5420(2) 0.11901(13) 0.0282(4) Uani 1 1 d . . . . . H012 H 0.8842 0.5216 0.1389 0.034 Uiso 1 1 calc R U . . . C28 C 0.7779(2) 0.5552(2) 0.02330(14) 0.0347(5) Uani 1 1 d . . . . . H013 H 0.8551 0.5425 -0.0211 0.042 Uiso 1 1 calc R U . . . C29 C 0.2185(2) 0.2396(2) 0.17805(14) 0.0314(4) Uani 1 1 d . . . . . H014 H 0.2279 0.1630 0.2052 0.047 Uiso 1 1 calc R U . . . H015 H 0.2969 0.2285 0.1315 0.047 Uiso 1 1 calc R U . . . H016 H 0.1328 0.2747 0.1483 0.047 Uiso 1 1 calc R U . . . C30 C 0.1096(2) 0.94297(18) 0.35655(15) 0.0339(5) Uani 1 1 d . . . . . H017 H 0.0986 0.9251 0.2935 0.051 Uiso 1 1 calc R U . . . H018 H 0.0995 1.0250 0.3590 0.051 Uiso 1 1 calc R U . . . H019 H 0.0391 0.9319 0.4007 0.051 Uiso 1 1 calc R U . . . B3 B 0.45415(18) 0.54194(15) 0.45901(12) 0.0116(3) Uani 1 1 d . . . . . C1_1 C 0.8526(8) 0.8427(7) 0.0784(6) 0.0597(14) Uiso 0.5 1 d . U P A 1 H1_1 H 0.9319 0.7746 0.0910 0.072 Uiso 0.5 1 calc R U P A 1 C2_1 C 0.7218(8) 0.8544(7) 0.1280(6) 0.0535(15) Uiso 0.5 1 d . U P A 1 H2_1 H 0.7122 0.7963 0.1699 0.064 Uiso 0.5 1 calc R U P A 1 C3_1 C 0.6104(7) 0.9600(6) 0.1081(4) 0.0427(12) Uiso 0.5 1 d . U P A 1 H3_1 H 0.5223 0.9754 0.1403 0.051 Uiso 0.5 1 calc R U P A 1 C4_1 C 0.6235(6) 1.0438(5) 0.0425(4) 0.0417(11) Uiso 0.5 1 d . U P A 1 H4_1 H 0.5446 1.1127 0.0307 0.050 Uiso 0.5 1 calc R U P A 1 C5_1 C 0.7533(9) 1.0263(6) -0.0059(4) 0.0458(11) Uiso 0.5 1 d . U P A 1 H5_1 H 0.7628 1.0818 -0.0508 0.055 Uiso 0.5 1 calc R U P A 1 C6_1 C 0.8703(8) 0.9213(8) 0.0155(5) 0.0477(11) Uiso 0.5 1 d . U P A 1 H6_1 H 0.9594 0.9072 -0.0143 0.057 Uiso 0.5 1 calc R U P A 1 C1_11 C 0.8307(7) 0.8180(6) 0.1027(5) 0.0491(13) Uiso 0.5 1 d . U P B 2 H1_11 H 0.8804 0.7435 0.1298 0.059 Uiso 0.5 1 calc R U P B 2 C2_11 C 0.6855(8) 0.8793(7) 0.1234(6) 0.0555(15) Uiso 0.5 1 d . U P B 2 H2_11 H 0.6383 0.8458 0.1673 0.067 Uiso 0.5 1 calc R U P B 2 C3_11 C 0.6116(8) 0.9847(7) 0.0822(5) 0.0546(14) Uiso 0.5 1 d . U P B 2 H3_11 H 0.5149 1.0228 0.0978 0.065 Uiso 0.5 1 calc R U P B 2 C4_11 C 0.6785(10) 1.0367(6) 0.0168(5) 0.0594(13) Uiso 0.5 1 d . U P B 2 H4_11 H 0.6276 1.1094 -0.0124 0.071 Uiso 0.5 1 calc R U P B 2 C5_11 C 0.8221(8) 0.9792(8) -0.0046(4) 0.0497(11) Uiso 0.5 1 d . U P B 2 H5_11 H 0.8686 1.0122 -0.0495 0.060 Uiso 0.5 1 calc R U P B 2 C6_11 C 0.8964(6) 0.8732(6) 0.0404(5) 0.0457(11) Uiso 0.5 1 d . U P B 2 H6_11 H 0.9938 0.8378 0.0283 0.055 Uiso 0.5 1 calc R U P B 2 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 S1 0.01257(19) 0.0205(2) 0.01199(19) 0.00110(14) -0.00074(14) -0.00649(16) B1 0.0132(8) 0.0112(8) 0.0137(8) -0.0001(6) -0.0008(6) -0.0040(6) S2 0.0133(2) 0.0210(2) 0.01102(19) 0.00211(14) -0.00076(14) -0.00805(16) N1 0.0109(6) 0.0140(6) 0.0141(6) -0.0014(5) 0.0006(5) -0.0045(5) N2 0.0108(6) 0.0168(7) 0.0142(6) -0.0028(5) 0.0015(5) -0.0061(5) C1 0.0115(7) 0.0199(8) 0.0133(7) -0.0021(6) 0.0013(6) -0.0092(6) C2 0.0137(7) 0.0193(8) 0.0160(8) -0.0013(6) 0.0012(6) -0.0106(6) C3 0.0133(7) 0.0118(7) 0.0182(8) -0.0019(6) 0.0011(6) -0.0034(6) C4 0.0181(8) 0.0147(8) 0.0197(8) -0.0004(6) -0.0014(6) -0.0056(6) C5 0.0143(7) 0.0119(7) 0.0088(7) 0.0036(5) -0.0026(6) -0.0048(6) C6 0.0184(8) 0.0214(8) 0.0114(7) 0.0021(6) -0.0011(6) -0.0094(7) C7 0.0171(8) 0.0170(8) 0.0135(7) 0.0001(6) 0.0008(6) -0.0075(6) C8 0.0174(8) 0.0324(10) 0.0135(8) 0.0010(7) -0.0019(6) -0.0143(7) C9 0.0115(7) 0.0215(8) 0.0169(8) -0.0028(6) 0.0014(6) -0.0061(6) C10 0.0116(8) 0.0223(8) 0.0224(8) -0.0057(7) 0.0038(6) -0.0057(7) C11 0.0122(7) 0.0240(9) 0.0174(8) 0.0011(6) 0.0002(6) -0.0097(7) C12 0.0179(8) 0.0140(8) 0.0195(8) -0.0002(6) 0.0017(6) -0.0036(6) C13 0.0214(9) 0.0322(10) 0.0160(8) -0.0047(7) 0.0029(7) -0.0190(8) C14 0.0253(9) 0.0172(8) 0.0166(8) -0.0012(6) -0.0021(7) -0.0095(7) C15 0.0214(8) 0.0169(8) 0.0204(8) 0.0004(6) -0.0040(7) -0.0107(7) C16 0.0190(8) 0.0212(8) 0.0198(8) -0.0034(7) 0.0026(7) -0.0126(7) C17 0.0164(8) 0.0264(9) 0.0221(9) 0.0037(7) -0.0048(7) -0.0062(7) C18 0.0224(9) 0.0269(9) 0.0156(8) 0.0028(7) -0.0044(7) -0.0128(7) C19 0.0352(10) 0.0208(9) 0.0227(9) -0.0031(7) -0.0050(8) -0.0136(8) C20 0.0262(9) 0.0135(8) 0.0169(8) 0.0014(6) 0.0001(7) -0.0031(7) C21 0.0445(12) 0.0192(9) 0.0316(10) -0.0015(8) -0.0041(9) -0.0188(9) C22 0.0314(10) 0.0463(12) 0.0112(8) 0.0033(8) -0.0018(7) -0.0209(9) C23 0.0294(10) 0.0335(10) 0.0191(9) -0.0007(8) 0.0009(8) -0.0106(8) C24 0.0481(13) 0.0221(9) 0.0247(10) -0.0004(7) 0.0096(9) -0.0163(9) C25 0.0322(10) 0.0211(9) 0.0268(10) 0.0015(7) -0.0092(8) -0.0102(8) C26 0.0353(11) 0.0180(9) 0.0249(9) 0.0039(7) -0.0002(8) -0.0124(8) C27 0.0177(9) 0.0499(12) 0.0185(9) 0.0032(8) -0.0003(7) -0.0161(9) C28 0.0254(10) 0.0640(15) 0.0164(9) 0.0021(9) 0.0052(8) -0.0219(10) C29 0.0432(12) 0.0399(11) 0.0207(9) -0.0083(8) -0.0002(8) -0.0264(10) C30 0.0375(12) 0.0234(10) 0.0273(10) -0.0017(8) -0.0095(9) 0.0030(8) B3 0.0111(8) 0.0116(8) 0.0126(8) -0.0004(6) -0.0003(6) -0.0053(7) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 C7 S1 B1 99.28(8) . . B3 B1 S1 127.26(12) . . B3 B1 S2 124.63(12) . . S1 B1 S2 108.10(9) . . C6 S2 B1 98.91(8) . . C5 N1 C3 128.91(13) . . C5 N1 C10 111.85(13) . . C3 N1 C10 116.54(13) . . C5 N2 C1 126.98(13) . . C5 N2 C9 112.41(13) . . C1 N2 C9 119.44(13) . . C11 C1 C2 120.47(15) . . C11 C1 N2 117.33(14) . . C2 C1 N2 121.87(14) . . C16 C2 C1 118.14(15) . . C16 C2 C15 119.00(15) . . C1 C2 C15 122.83(14) . . C4 C3 C12 120.45(15) . . C4 C3 N1 119.23(14) . . C12 C3 N1 119.67(14) . . C19 C4 C3 118.75(16) . . C19 C4 C14 117.40(15) . . C3 C4 C14 123.85(15) . . N1 C5 N2 108.63(13) . . N1 C5 B3 126.79(14) . . N2 C5 B3 124.20(14) . . C27 C6 C7 119.87(15) . . C27 C6 S2 123.41(13) . . C7 C6 S2 116.71(12) . . C18 C7 C6 119.82(15) . . C18 C7 S1 123.57(13) . . C6 C7 S1 116.51(12) . . C13 C8 C11 122.41(16) . . C13 C8 H00C 118.8 . . C11 C8 H00C 118.8 . . N2 C9 C10 102.63(13) . . N2 C9 H00A 111.2 . . C10 C9 H00A 111.2 . . N2 C9 H00B 111.2 . . C10 C9 H00B 111.2 . . H00A C9 H00B 109.2 . . N1 C10 C9 103.15(13) . . N1 C10 H00D 111.1 . . C9 C10 H00D 111.1 . . N1 C10 H00E 111.1 . . C9 C10 H00E 111.1 . . H00D C10 H00E 109.1 . . C8 C11 C1 118.72(16) . . C8 C11 C17 118.28(15) . . C1 C11 C17 122.99(15) . . C26 C12 C3 118.13(16) . . C26 C12 C20 117.98(15) . . C3 C12 C20 123.86(15) . . C8 C13 C16 117.43(16) . . C8 C13 C29 121.67(17) . . C16 C13 C29 120.90(17) . . C4 C14 C23 111.69(15) . . C4 C14 C25 111.15(15) . . C23 C14 C25 109.58(15) . . C4 C14 H00I 108.1 . . C23 C14 H00I 108.1 . . C25 C14 H00I 108.1 . . C2 C15 H00F 109.5 . . C2 C15 H00G 109.5 . . H00F C15 H00G 109.5 . . C2 C15 H00H 109.5 . . H00F C15 H00H 109.5 . . H00G C15 H00H 109.5 . . C13 C16 C2 122.79(16) . . C13 C16 H00K 118.6 . . C2 C16 H00K 118.6 . . C11 C17 H00J 109.5 . . C11 C17 H00L 109.5 . . H00J C17 H00L 109.5 . . C11 C17 H00M 109.5 . . H00J C17 H00M 109.5 . . H00L C17 H00M 109.5 . . C22 C18 C7 119.79(16) . . C22 C18 H00N 120.1 . . C7 C18 H00N 120.1 . . C21 C19 C4 121.37(17) . . C21 C19 H00O 119.3 . . C4 C19 H00O 119.3 . . C12 C20 C30 110.97(15) . . C12 C20 C24 111.93(16) . . C30 C20 C24 110.12(16) . . C12 C20 H00P 107.9 . . C30 C20 H00P 107.9 . . C24 C20 H00P 107.9 . . C19 C21 C26 119.42(17) . . C19 C21 H00Q 120.3 . . C26 C21 H00Q 120.3 . . C18 C22 C28 120.11(17) . . C18 C22 H00R 119.9 . . C28 C22 H00R 119.9 . . C14 C23 H00S 109.5 . . C14 C23 H00T 109.5 . . H00S C23 H00T 109.5 . . C14 C23 H00U 109.5 . . H00S C23 H00U 109.5 . . H00T C23 H00U 109.5 . . C20 C24 H00V 109.5 . . C20 C24 H00W 109.5 . . H00V C24 H00W 109.5 . . C20 C24 H00X 109.5 . . H00V C24 H00X 109.5 . . H00W C24 H00X 109.5 . . C14 C25 H00Y 109.5 . . C14 C25 H00Z 109.5 . . H00Y C25 H00Z 109.5 . . C14 C25 H010 109.5 . . H00Y C25 H010 109.5 . . H00Z C25 H010 109.5 . . C21 C26 C12 121.87(17) . . C21 C26 H011 119.1 . . C12 C26 H011 119.1 . . C28 C27 C6 119.78(17) . . C28 C27 H012 120.1 . . C6 C27 H012 120.1 . . C27 C28 C22 120.59(18) . . C27 C28 H013 119.7 . . C22 C28 H013 119.7 . . C13 C29 H014 109.5 . . C13 C29 H015 109.5 . . H014 C29 H015 109.5 . . C13 C29 H016 109.5 . . H014 C29 H016 109.5 . . H015 C29 H016 109.5 . . C20 C30 H017 109.5 . . C20 C30 H018 109.5 . . H017 C30 H018 109.5 . . C20 C30 H019 109.5 . . H017 C30 H019 109.5 . . H018 C30 H019 109.5 . . C5 B3 B3 114.11(16) . 2_666 C5 B3 B1 118.66(13) . . B3 B3 B1 127.04(17) 2_666 . C6_1 C1_1 C2_1 125.1(7) . . C6_1 C1_1 H1_1 117.5 . . C2_1 C1_1 H1_1 117.5 . . C3_1 C2_1 C1_1 113.8(7) . . C3_1 C2_1 H2_1 123.1 . . C1_1 C2_1 H2_1 123.1 . . C2_1 C3_1 C4_1 123.0(6) . . C2_1 C3_1 H3_1 118.5 . . C4_1 C3_1 H3_1 118.5 . . C3_1 C4_1 C5_1 120.7(5) . . C3_1 C4_1 H4_1 119.6 . . C5_1 C4_1 H4_1 119.6 . . C4_1 C5_1 C6_1 117.5(5) . . C4_1 C5_1 H5_1 121.2 . . C6_1 C5_1 H5_1 121.2 . . C1_1 C6_1 C5_1 119.7(6) . . C1_1 C6_1 H6_1 120.2 . . C5_1 C6_1 H6_1 120.2 . . C6_11 C1_11 C2_11 116.7(6) . . C6_11 C1_11 H1_11 121.7 . . C2_11 C1_11 H1_11 121.7 . . C3_11 C2_11 C1_11 122.4(8) . . C3_11 C2_11 H2_11 118.8 . . C1_11 C2_11 H2_11 118.8 . . C2_11 C3_11 C4_11 120.2(7) . . C2_11 C3_11 H3_11 119.9 . . C4_11 C3_11 H3_11 119.9 . . C5_11 C4_11 C3_11 118.9(7) . . C5_11 C4_11 H4_11 120.5 . . C3_11 C4_11 H4_11 120.5 . . C6_11 C5_11 C4_11 120.0(6) . . C6_11 C5_11 H5_11 120.0 . . C4_11 C5_11 H5_11 120.0 . . C1_11 C6_11 C5_11 121.7(6) . . C1_11 C6_11 H6_11 119.1 . . C5_11 C6_11 H6_11 119.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 C7 1.7505(17) . S1 B1 1.8337(18) . B1 B3 1.664(2) . B1 S2 1.8372(18) . S2 C6 1.7526(16) . N1 C5 1.353(2) . N1 C3 1.453(2) . N1 C10 1.480(2) . N2 C5 1.354(2) . N2 C1 1.446(2) . N2 C9 1.472(2) . C1 C11 1.402(2) . C1 C2 1.406(2) . C2 C16 1.395(2) . C2 C15 1.496(2) . C3 C4 1.408(2) . C3 C12 1.415(2) . C4 C19 1.394(2) . C4 C14 1.516(2) . C5 B3 1.584(2) . C6 C27 1.392(2) . C6 C7 1.399(2) . C7 C18 1.397(2) . C8 C13 1.388(3) . C8 C11 1.393(2) . C8 H00C 0.9300 . C9 C10 1.523(2) . C9 H00A 0.9700 . C9 H00B 0.9700 . C10 H00D 0.9700 . C10 H00E 0.9700 . C11 C17 1.513(2) . C12 C26 1.392(2) . C12 C20 1.519(2) . C13 C16 1.389(3) . C13 C29 1.511(2) . C14 C23 1.530(3) . C14 C25 1.530(2) . C14 H00I 0.9800 . C15 H00F 0.9600 . C15 H00G 0.9600 . C15 H00H 0.9600 . C16 H00K 0.9300 . C17 H00J 0.9600 . C17 H00L 0.9600 . C17 H00M 0.9600 . C18 C22 1.384(3) . C18 H00N 0.9300 . C19 C21 1.380(3) . C19 H00O 0.9300 . C20 C30 1.531(3) . C20 C24 1.536(3) . C20 H00P 0.9800 . C21 C26 1.382(3) . C21 H00Q 0.9300 . C22 C28 1.389(3) . C22 H00R 0.9300 . C23 H00S 0.9600 . C23 H00T 0.9600 . C23 H00U 0.9600 . C24 H00V 0.9600 . C24 H00W 0.9600 . C24 H00X 0.9600 . C25 H00Y 0.9600 . C25 H00Z 0.9600 . C25 H010 0.9600 . C26 H011 0.9300 . C27 C28 1.383(3) . C27 H012 0.9300 . C28 H013 0.9300 . C29 H014 0.9600 . C29 H015 0.9600 . C29 H016 0.9600 . C30 H017 0.9600 . C30 H018 0.9600 . C30 H019 0.9600 . B3 B3 1.627(3) 2_666 C1_1 C6_1 1.327(10) . C1_1 C2_1 1.421(11) . C1_1 H1_1 0.9300 . C2_1 C3_1 1.380(9) . C2_1 H2_1 0.9300 . C3_1 C4_1 1.381(8) . C3_1 H3_1 0.9300 . C4_1 C5_1 1.390(8) . C4_1 H4_1 0.9300 . C5_1 C6_1 1.412(9) . C5_1 H5_1 0.9300 . C6_1 H6_1 0.9300 . C1_11 C6_11 1.371(9) . C1_11 C2_11 1.396(10) . C1_11 H1_11 0.9300 . C2_11 C3_11 1.341(11) . C2_11 H2_11 0.9300 . C3_11 C4_11 1.380(11) . C3_11 H3_11 0.9300 . C4_11 C5_11 1.379(10) . C4_11 H4_11 0.9300 . C5_11 C6_11 1.372(9) . C5_11 H5_11 0.9300 . C6_11 H6_11 0.9300 . 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_4 C7 S1 B1 B3 -177.16(14) . C7 S1 B1 S2 3.59(10) . B3 B1 S2 C6 174.82(13) . S1 B1 S2 C6 -5.91(10) . C5 N2 C1 C11 -98.28(19) . C9 N2 C1 C11 68.36(19) . C5 N2 C1 C2 88.2(2) . C9 N2 C1 C2 -105.16(18) . C11 C1 C2 C16 2.3(2) . N2 C1 C2 C16 175.60(14) . C11 C1 C2 C15 -175.92(15) . N2 C1 C2 C15 -2.6(2) . C5 N1 C3 C4 -123.87(18) . C10 N1 C3 C4 76.44(19) . C5 N1 C3 C12 65.3(2) . C10 N1 C3 C12 -94.44(18) . C12 C3 C4 C19 -0.7(2) . N1 C3 C4 C19 -171.51(15) . C12 C3 C4 C14 178.42(15) . N1 C3 C4 C14 7.6(2) . C3 N1 C5 N2 -161.91(15) . C10 N1 C5 N2 -1.45(18) . C3 N1 C5 B3 25.0(2) . C10 N1 C5 B3 -174.57(14) . C1 N2 C5 N1 161.01(14) . C9 N2 C5 N1 -6.41(18) . C1 N2 C5 B3 -25.7(2) . C9 N2 C5 B3 166.92(14) . B1 S2 C6 C27 -172.24(17) . B1 S2 C6 C7 7.11(15) . C27 C6 C7 C18 -2.6(3) . S2 C6 C7 C18 177.99(13) . C27 C6 C7 S1 173.90(15) . S2 C6 C7 S1 -5.47(18) . B1 S1 C7 C18 177.25(15) . B1 S1 C7 C6 0.86(15) . C5 N2 C9 C10 11.06(18) . C1 N2 C9 C10 -157.42(14) . C5 N1 C10 C9 8.10(18) . C3 N1 C10 C9 171.19(13) . N2 C9 C10 N1 -10.77(16) . C13 C8 C11 C1 0.5(2) . C13 C8 C11 C17 -178.63(15) . C2 C1 C11 C8 -1.6(2) . N2 C1 C11 C8 -175.19(14) . C2 C1 C11 C17 177.49(15) . N2 C1 C11 C17 3.9(2) . C4 C3 C12 C26 0.8(2) . N1 C3 C12 C26 171.61(15) . C4 C3 C12 C20 -177.02(16) . N1 C3 C12 C20 -6.3(2) . C11 C8 C13 C16 -0.1(2) . C11 C8 C13 C29 -179.56(16) . C19 C4 C14 C23 67.8(2) . C3 C4 C14 C23 -111.30(19) . C19 C4 C14 C25 -54.9(2) . C3 C4 C14 C25 125.98(17) . C8 C13 C16 C2 0.9(2) . C29 C13 C16 C2 -179.67(16) . C1 C2 C16 C13 -2.0(2) . C15 C2 C16 C13 176.31(15) . C6 C7 C18 C22 2.2(3) . S1 C7 C18 C22 -174.12(15) . C3 C4 C19 C21 0.3(3) . C14 C4 C19 C21 -178.87(18) . C26 C12 C20 C30 -75.7(2) . C3 C12 C20 C30 102.1(2) . C26 C12 C20 C24 47.7(2) . C3 C12 C20 C24 -134.40(17) . C4 C19 C21 C26 -0.1(3) . C7 C18 C22 C28 -0.2(3) . C19 C21 C26 C12 0.2(3) . C3 C12 C26 C21 -0.6(3) . C20 C12 C26 C21 177.38(18) . C7 C6 C27 C28 1.2(3) . S2 C6 C27 C28 -179.52(17) . C6 C27 C28 C22 0.8(4) . C18 C22 C28 C27 -1.3(3) . N1 C5 B3 B3 78.3(2) 2_666 N2 C5 B3 B3 -93.8(2) 2_666 N1 C5 B3 B1 -106.45(18) . N2 C5 B3 B1 81.45(19) . S1 B1 B3 C5 -23.5(2) . S2 B1 B3 C5 155.62(12) . S1 B1 B3 B3 151.04(17) 2_666 S2 B1 B3 B3 -29.8(3) 2_666 C6_1 C1_1 C2_1 C3_1 -2.4(10) . C1_1 C2_1 C3_1 C4_1 3.0(9) . C2_1 C3_1 C4_1 C5_1 -1.5(9) . C3_1 C4_1 C5_1 C6_1 -0.9(8) . C2_1 C1_1 C6_1 C5_1 0.2(10) . C4_1 C5_1 C6_1 C1_1 1.5(8) . C6_11 C1_11 C2_11 C3_11 2.5(10) . C1_11 C2_11 C3_11 C4_11 0.0(11) . C2_11 C3_11 C4_11 C5_11 -0.6(10) . C3_11 C4_11 C5_11 C6_11 -1.3(9) . C2_11 C1_11 C6_11 C5_11 -4.4(9) . C4_11 C5_11 C6_11 C1_11 3.9(9) .