#------------------------------------------------------------------------------ #$Date: 2020-12-06 16:51:14 +0200 (Sun, 06 Dec 2020) $ #$Revision: 259623 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559178.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_1559178 loop_ _publ_author_name 'Yoshino, Junro' 'Hirono, Yoshito' 'Akahane, Ryota' 'Higuchi, Hiroyuki' 'Hayashi, Naoto' _publ_section_title ; Effects of \p-conjugation on the solid-state photoresponsive coloring behavior of bipyridine-boronium complexes. ; _journal_issue 11 _journal_name_full 'Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology' _journal_page_first 1517 _journal_page_last 1521 _journal_paper_doi 10.1039/d0pp00296h _journal_volume 19 _journal_year 2020 _chemical_formula_moiety 'C30 H30 B1 N2 1+, C1 F3 O3 S1 1-' _chemical_formula_sum 'C31 H30 B F3 N2 O3 S' _chemical_formula_weight 578.45 _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 geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2019-08-29 deposited with the CCDC. 2020-09-23 downloaded from the CCDC. ; _cell_angle_alpha 68.127(5) _cell_angle_beta 85.063(6) _cell_angle_gamma 88.677(6) _cell_formula_units_Z 2 _cell_length_a 9.9951(2) _cell_length_b 10.6777(3) _cell_length_c 14.0199(3) _cell_measurement_reflns_used 11665 _cell_measurement_temperature 173 _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 2.04 _cell_volume 1383.34(8) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_data_reduction 'RAPID AUTO' _computing_molecular_graphics 'CrystalStructure 4.3' _computing_publication_material 'CrystalStructure 4.3 (Rigaku, 2018)' _computing_structure_refinement 'SHELXL Version 2018/1 (Sheldrick, 2008)' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _diffrn_ambient_temperature 173 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0197 _diffrn_reflns_av_unetI/netI 0.0261 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _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 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 13718 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.471 _diffrn_reflns_theta_min 2.045 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.174 _exptl_absorpt_correction_T_max 0.988 _exptl_absorpt_correction_T_min 0.811 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 604.00 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Acetone/hexane' _exptl_crystal_size_max 0.439 _exptl_crystal_size_mid 0.383 _exptl_crystal_size_min 0.068 _refine_diff_density_max 0.53 _refine_diff_density_min -0.42 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.215 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 370 _refine_ls_number_reflns 6315 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0469 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1483 _refine_ls_wR_factor_ref 0.1561 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5194 _reflns_number_total 6315 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0pp00296h2.cif _cod_data_source_block dp5bpybbnotf _cod_depositor_comments 'Adding full bibliography for 1559177--1559181.cif.' _cod_database_code 1559178 _shelx_res_file ; TITL dp5bpybbnotf shelxl.res created by SHELXL-2018/1 at 10:56:29 on 17-May-2018 CELL 0.71075 9.99511 10.67766 14.01989 68.12720 85.06330 88.67700 ZERR 2 0.00023 0.00030 0.00034 0.00480 0.00600 0.00620 LATT 1 SFAC C H B F N O S UNIT 62 60 2 6 4 6 2 L.S. 5 FMAP 2 PLAN 51 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -100.0 ACTA SIZE 0.439 0.383 0.068 WGHT 0.100000 FVAR 0.66145 S1 7 0.953459 0.337251 0.375758 11.00000 0.03617 0.04002 = 0.02616 -0.00599 -0.00759 -0.00700 F1 4 1.095791 0.535040 0.382358 11.00000 0.06403 0.05023 = 0.08159 -0.03672 -0.00694 -0.00807 F2 4 1.129308 0.504900 0.241302 11.00000 0.05677 0.05960 = 0.04963 -0.00545 0.00833 -0.01443 F3 4 1.212542 0.366798 0.377086 11.00000 0.03097 0.05469 = 0.10170 -0.01027 -0.01212 0.01126 O1 6 0.851553 0.431621 0.332098 11.00000 0.03646 0.07554 = 0.06359 0.01660 -0.01935 -0.00079 O2 6 0.984381 0.240865 0.328781 11.00000 0.11368 0.06552 = 0.05948 -0.03814 0.01965 -0.04114 O3 6 0.946130 0.279701 0.485630 11.00000 0.04666 0.05489 = 0.02814 -0.00481 -0.00897 -0.00711 N1 5 0.671734 0.115565 0.340449 11.00000 0.02887 0.02192 = 0.02174 -0.00601 -0.00256 0.00052 N2 5 0.741731 0.013827 0.220315 11.00000 0.02730 0.02075 = 0.02323 -0.00627 -0.00382 0.00317 C1 1 0.620773 0.185606 0.397132 11.00000 0.03034 0.02493 = 0.02790 -0.00939 -0.00124 0.00057 AFIX 43 H1 2 0.564215 0.259937 0.366216 11.00000 -1.20000 AFIX 0 C2 1 0.647548 0.153597 0.499463 11.00000 0.03335 0.02819 = 0.02631 -0.01046 0.00216 -0.00703 C3 1 0.734742 0.046469 0.541859 11.00000 0.03987 0.03145 = 0.02360 -0.00754 -0.00427 -0.00461 AFIX 43 H3 2 0.755244 0.021704 0.611410 11.00000 -1.20000 AFIX 0 C4 1 0.791151 -0.023446 0.483472 11.00000 0.03712 0.02719 = 0.02545 -0.00445 -0.00719 0.00099 AFIX 43 H4 2 0.852066 -0.094818 0.511495 11.00000 -1.20000 AFIX 0 C5 1 0.757021 0.012700 0.383038 11.00000 0.02873 0.02061 = 0.02520 -0.00532 -0.00368 0.00005 C6 1 0.799874 -0.049137 0.309754 11.00000 0.02779 0.02115 = 0.02299 -0.00403 -0.00444 0.00102 C7 1 0.883828 -0.158164 0.323852 11.00000 0.03643 0.02798 = 0.02863 -0.00665 -0.00850 0.00898 AFIX 43 H7 2 0.924776 -0.199837 0.386657 11.00000 -1.20000 AFIX 0 C8 1 0.906753 -0.205009 0.244700 11.00000 0.03687 0.02515 = 0.03377 -0.00800 -0.00725 0.01092 AFIX 43 H8 2 0.963225 -0.280547 0.253148 11.00000 -1.20000 AFIX 0 C9 1 0.847316 -0.141951 0.151858 11.00000 0.02812 0.02266 = 0.02887 -0.00855 -0.00138 0.00105 C10 1 0.765358 -0.031995 0.143373 11.00000 0.02995 0.02264 = 0.02426 -0.00758 -0.00599 0.00398 AFIX 43 H10 2 0.724559 0.012367 0.080838 11.00000 -1.20000 AFIX 0 C11 1 0.584748 0.232192 0.558947 11.00000 0.04002 0.02960 = 0.02912 -0.01225 0.00742 -0.00949 C12 1 0.651192 0.251010 0.635754 11.00000 0.05078 0.04549 = 0.03615 -0.02167 0.00353 -0.01176 AFIX 43 H12 2 0.738688 0.215623 0.649005 11.00000 -1.20000 AFIX 0 C13 1 0.590273 0.321296 0.693209 11.00000 0.07180 0.06199 = 0.04526 -0.03449 0.01518 -0.02456 AFIX 43 H13 2 0.635516 0.332415 0.746456 11.00000 -1.20000 AFIX 0 C14 1 0.463207 0.375454 0.673008 11.00000 0.07182 0.05327 = 0.06190 -0.03802 0.03265 -0.02079 AFIX 43 H14 2 0.421414 0.422794 0.712850 11.00000 -1.20000 AFIX 0 C15 1 0.398058 0.360502 0.595398 11.00000 0.04915 0.04632 = 0.06426 -0.02877 0.01912 -0.00737 AFIX 43 H15 2 0.312354 0.399702 0.580286 11.00000 -1.20000 AFIX 0 C16 1 0.457489 0.288204 0.539212 11.00000 0.04126 0.03863 = 0.04449 -0.02013 0.00659 -0.00617 AFIX 43 H16 2 0.411180 0.276565 0.486643 11.00000 -1.20000 AFIX 0 C17 1 0.868300 -0.190469 0.066017 11.00000 0.02520 0.02681 = 0.03186 -0.01255 -0.00162 0.00253 C18 1 0.867684 -0.329194 0.087340 11.00000 0.03639 0.02671 = 0.04087 -0.01387 0.00168 0.00333 AFIX 43 H18 2 0.853256 -0.391323 0.156519 11.00000 -1.20000 AFIX 0 C19 1 0.888206 -0.376042 0.007191 11.00000 0.03678 0.03616 = 0.05591 -0.02807 0.00125 0.00219 AFIX 43 H19 2 0.885604 -0.470244 0.021525 11.00000 -1.20000 AFIX 0 C20 1 0.912390 -0.286168 -0.093298 11.00000 0.02988 0.05483 = 0.04915 -0.03575 0.00025 0.00097 AFIX 43 H20 2 0.928061 -0.318658 -0.147774 11.00000 -1.20000 AFIX 0 C21 1 0.913775 -0.148488 -0.114598 11.00000 0.03008 0.05058 = 0.03208 -0.01759 -0.00108 -0.00376 AFIX 43 H21 2 0.931095 -0.086825 -0.183666 11.00000 -1.20000 AFIX 0 C22 1 0.890044 -0.100666 -0.035692 11.00000 0.02802 0.03229 = 0.03084 -0.01218 -0.00417 -0.00197 AFIX 43 H22 2 0.888570 -0.006203 -0.050931 11.00000 -1.20000 AFIX 0 C23 1 0.492854 0.115573 0.206814 11.00000 0.02590 0.02762 = 0.03198 -0.01127 -0.00373 0.00103 AFIX 13 H23 2 0.460526 0.025663 0.257769 11.00000 -1.20000 AFIX 0 C24 1 0.406774 0.226630 0.226662 11.00000 0.02446 0.03852 = 0.04010 -0.01767 -0.00421 0.00535 AFIX 23 H24A 2 0.313826 0.218203 0.210262 11.00000 -1.20000 H24B 2 0.403728 0.211239 0.300957 11.00000 -1.20000 AFIX 0 C25 1 0.457712 0.371039 0.164031 11.00000 0.03553 0.03333 = 0.04218 -0.01339 -0.00586 0.01382 AFIX 23 H25A 2 0.413190 0.432113 0.195220 11.00000 -1.20000 H25B 2 0.429213 0.398021 0.093274 11.00000 -1.20000 AFIX 0 C26 1 0.610380 0.393057 0.156396 11.00000 0.03863 0.02147 = 0.03089 -0.00752 -0.00182 0.00315 AFIX 23 H26A 2 0.633876 0.479376 0.098753 11.00000 -1.20000 H26B 2 0.633749 0.402488 0.220614 11.00000 -1.20000 AFIX 0 C27 1 0.697502 0.281424 0.139595 11.00000 0.02734 0.02267 = 0.02674 -0.00589 -0.00224 0.00349 AFIX 13 H27 2 0.792696 0.296634 0.149797 11.00000 -1.20000 AFIX 0 C28 1 0.691948 0.280383 0.030657 11.00000 0.04738 0.02617 = 0.02411 -0.00502 0.00094 0.00665 AFIX 23 H28A 2 0.712625 0.372611 -0.020021 11.00000 -1.20000 H28B 2 0.763343 0.220287 0.019477 11.00000 -1.20000 AFIX 0 C29 1 0.557892 0.234495 0.008383 11.00000 0.05549 0.04851 = 0.02828 -0.01522 -0.01435 0.01472 AFIX 23 H29A 2 0.574650 0.206834 -0.051565 11.00000 -1.20000 H29B 2 0.497644 0.313333 -0.012279 11.00000 -1.20000 AFIX 0 C30 1 0.482677 0.117989 0.096700 11.00000 0.03263 0.04525 = 0.04435 -0.02580 -0.01248 0.00751 AFIX 23 H30A 2 0.517545 0.031598 0.094267 11.00000 -1.20000 H30B 2 0.386562 0.122527 0.083666 11.00000 -1.20000 AFIX 0 C31 1 1.105096 0.440722 0.342785 11.00000 0.03247 0.03024 = 0.04198 -0.01030 -0.00522 0.00398 B1 3 0.647475 0.136440 0.223287 11.00000 0.02748 0.02132 = 0.02150 -0.00821 -0.00493 0.00564 HKLF 4 REM dp5bpybbnotf REM R1 = 0.0469 for 5194 Fo > 4sig(Fo) and 0.0588 for all 6315 data REM 370 parameters refined using 0 restraints END WGHT 0.0670 0.5789 REM Instructions for potential hydrogen bonds EQIV $1 -x+2, -y, -z+1 HTAB C7 O3_$1 REM Highest difference peak 0.534, deepest hole -0.425, 1-sigma level 0.056 Q1 1 0.9984 0.2759 0.3615 11.00000 0.05 0.53 Q2 1 1.0392 0.3881 0.3555 11.00000 0.05 0.50 Q3 1 0.8841 0.3664 0.3243 11.00000 0.05 0.40 Q4 1 1.1434 0.4783 0.4245 11.00000 0.05 0.38 Q5 1 0.8671 -0.2520 0.0729 11.00000 0.05 0.37 Q6 1 0.8535 -0.1788 0.1104 11.00000 0.05 0.36 Q7 1 0.7819 -0.0228 0.3490 11.00000 0.05 0.35 Q8 1 0.8126 -0.0837 0.1461 11.00000 0.05 0.35 Q9 1 0.7128 0.0675 0.3692 11.00000 0.05 0.34 Q10 1 0.8746 -0.1616 0.1934 11.00000 0.05 0.34 Q11 1 0.8669 -0.1414 0.0164 11.00000 0.05 0.33 Q12 1 0.6807 0.1022 0.5176 11.00000 0.05 0.32 Q13 1 0.5267 0.2647 0.5502 11.00000 0.05 0.32 Q14 1 0.6215 0.1614 0.4574 11.00000 0.05 0.31 Q15 1 0.6766 0.2127 0.1794 11.00000 0.05 0.31 Q16 1 0.8384 -0.1035 0.3185 11.00000 0.05 0.31 Q17 1 0.4484 0.1725 0.2137 11.00000 0.05 0.30 Q18 1 0.6973 0.0726 0.2153 11.00000 0.05 0.30 Q19 1 0.9463 0.3143 0.2957 11.00000 0.05 0.30 Q20 1 0.5378 0.3731 0.1562 11.00000 0.05 0.30 Q21 1 0.7746 -0.0156 0.2680 11.00000 0.05 0.30 Q22 1 0.5128 0.3101 0.7012 11.00000 0.05 0.29 Q23 1 0.5674 0.1188 0.2193 11.00000 0.05 0.29 Q24 1 0.7841 -0.0008 0.4310 11.00000 0.05 0.29 Q25 1 0.6224 0.1917 0.5287 11.00000 0.05 0.29 Q26 1 0.6859 0.2784 0.0894 11.00000 0.05 0.28 Q27 1 0.6151 0.2267 0.6064 11.00000 0.05 0.28 Q28 1 0.7563 -0.0009 0.1862 11.00000 0.05 0.28 Q29 1 0.8802 0.4670 0.3748 11.00000 0.05 0.28 Q30 1 0.8913 -0.3475 0.0419 11.00000 0.05 0.28 Q31 1 1.0604 0.2323 0.3202 11.00000 0.05 0.27 Q32 1 0.6574 0.1414 0.3676 11.00000 0.05 0.27 Q33 1 0.8983 -0.1999 -0.1180 11.00000 0.05 0.26 Q34 1 0.6515 0.3401 0.1446 11.00000 0.05 0.26 Q35 1 0.6192 0.2551 0.0269 11.00000 0.05 0.26 Q36 1 0.4354 0.3359 0.6487 11.00000 0.05 0.25 Q37 1 1.2429 0.3819 0.3706 11.00000 0.05 0.24 Q38 1 0.8901 -0.3139 -0.0370 11.00000 0.05 0.24 Q39 1 0.7715 0.0178 0.5076 11.00000 0.05 0.24 Q40 1 0.8932 -0.1335 -0.0681 11.00000 0.05 0.24 Q41 1 0.9123 -0.1653 0.2743 11.00000 0.05 0.24 Q42 1 0.9546 0.3446 0.4952 11.00000 0.05 0.23 Q43 1 0.6609 0.1373 0.2821 11.00000 0.05 0.23 Q44 1 0.4525 0.2971 0.2034 11.00000 0.05 0.22 Q45 1 0.6213 0.2938 0.6552 11.00000 0.05 0.22 Q46 1 0.5176 0.1993 0.0459 11.00000 0.05 0.22 Q47 1 1.1805 0.4030 0.4173 11.00000 0.05 0.22 Q48 1 0.4917 0.1227 0.1476 11.00000 0.05 0.21 Q49 1 0.6835 0.1964 0.6593 11.00000 0.05 0.21 Q50 1 0.8190 0.4485 0.3249 11.00000 0.05 0.21 Q51 1 0.4934 0.0623 0.0905 11.00000 0.05 0.20 ; _shelx_res_checksum 11660 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -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 0.95346(4) 0.33725(4) 0.37576(3) 0.03551(14) Uani 1 1 d . . . . . F1 F 1.09579(13) 0.53504(13) 0.38236(11) 0.0616(4) Uani 1 1 d . . . . . F2 F 1.12931(13) 0.50490(13) 0.24130(9) 0.0602(4) Uani 1 1 d . . . . . F3 F 1.21254(11) 0.36680(13) 0.37709(12) 0.0677(4) Uani 1 1 d . . . . . O1 O 0.85155(14) 0.43162(17) 0.33210(12) 0.0699(5) Uani 1 1 d . . . . . O2 O 0.9844(2) 0.24087(18) 0.32878(13) 0.0762(6) Uani 1 1 d . . . . . O3 O 0.94613(13) 0.27970(14) 0.48563(9) 0.0458(3) Uani 1 1 d . . . . . N1 N 0.67173(12) 0.11556(12) 0.34045(9) 0.0248(3) Uani 1 1 d . . . . . N2 N 0.74173(12) 0.01383(12) 0.22031(9) 0.0243(3) Uani 1 1 d . . . . . C1 C 0.62077(15) 0.18561(15) 0.39713(11) 0.0279(3) Uani 1 1 d . . . . . H1 H 0.564215 0.259937 0.366216 0.034 Uiso 1 1 calc R U . . . C2 C 0.64755(16) 0.15360(15) 0.49946(12) 0.0294(3) Uani 1 1 d . . . . . C3 C 0.73474(17) 0.04647(16) 0.54186(12) 0.0322(3) Uani 1 1 d . . . . . H3 H 0.755244 0.021704 0.611410 0.039 Uiso 1 1 calc R U . . . C4 C 0.79115(17) -0.02345(16) 0.48347(11) 0.0312(3) Uani 1 1 d . . . . . H4 H 0.852066 -0.094818 0.511495 0.037 Uiso 1 1 calc R U . . . C5 C 0.75702(14) 0.01270(14) 0.38304(11) 0.0257(3) Uani 1 1 d . . . . . C6 C 0.79987(14) -0.04914(14) 0.30975(11) 0.0251(3) Uani 1 1 d . . . . . C7 C 0.88383(16) -0.15816(16) 0.32385(12) 0.0319(3) Uani 1 1 d . . . . . H7 H 0.924776 -0.199837 0.386657 0.038 Uiso 1 1 calc R U . . . C8 C 0.90675(16) -0.20501(16) 0.24470(12) 0.0327(3) Uani 1 1 d . . . . . H8 H 0.963225 -0.280547 0.253148 0.039 Uiso 1 1 calc R U . . . C9 C 0.84732(15) -0.14195(14) 0.15186(11) 0.0269(3) Uani 1 1 d . . . . . C10 C 0.76536(15) -0.03199(14) 0.14337(11) 0.0258(3) Uani 1 1 d . . . . . H10 H 0.724559 0.012367 0.080838 0.031 Uiso 1 1 calc R U . . . C11 C 0.58475(17) 0.23219(16) 0.55895(12) 0.0330(4) Uani 1 1 d . . . . . C12 C 0.6512(2) 0.25101(19) 0.63575(14) 0.0425(4) Uani 1 1 d . . . . . H12 H 0.738688 0.215623 0.649005 0.051 Uiso 1 1 calc R U . . . C13 C 0.5903(2) 0.3213(2) 0.69321(16) 0.0563(6) Uani 1 1 d . . . . . H13 H 0.635516 0.332415 0.746456 0.068 Uiso 1 1 calc R U . . . C14 C 0.4632(2) 0.3755(2) 0.67301(18) 0.0596(6) Uani 1 1 d . . . . . H14 H 0.421414 0.422794 0.712850 0.071 Uiso 1 1 calc R U . . . C15 C 0.3981(2) 0.3605(2) 0.59540(18) 0.0522(5) Uani 1 1 d . . . . . H15 H 0.312354 0.399702 0.580286 0.063 Uiso 1 1 calc R U . . . C16 C 0.45749(18) 0.28820(18) 0.53921(15) 0.0406(4) Uani 1 1 d . . . . . H16 H 0.411180 0.276565 0.486643 0.049 Uiso 1 1 calc R U . . . C17 C 0.86830(15) -0.19047(15) 0.06602(12) 0.0276(3) Uani 1 1 d . . . . . C18 C 0.86768(17) -0.32919(16) 0.08734(13) 0.0346(4) Uani 1 1 d . . . . . H18 H 0.853256 -0.391323 0.156519 0.042 Uiso 1 1 calc R U . . . C19 C 0.88821(17) -0.37604(18) 0.00719(15) 0.0401(4) Uani 1 1 d . . . . . H19 H 0.885604 -0.470244 0.021525 0.048 Uiso 1 1 calc R U . . . C20 C 0.91239(16) -0.2862(2) -0.09330(15) 0.0401(4) Uani 1 1 d . . . . . H20 H 0.928061 -0.318658 -0.147774 0.048 Uiso 1 1 calc R U . . . C21 C 0.91377(16) -0.14849(19) -0.11460(13) 0.0370(4) Uani 1 1 d . . . . . H21 H 0.931095 -0.086825 -0.183666 0.044 Uiso 1 1 calc R U . . . C22 C 0.89004(15) -0.10067(16) -0.03569(12) 0.0301(3) Uani 1 1 d . . . . . H22 H 0.888570 -0.006203 -0.050931 0.036 Uiso 1 1 calc R U . . . C23 C 0.49285(14) 0.11557(15) 0.20681(12) 0.0284(3) Uani 1 1 d . . . . . H23 H 0.460526 0.025663 0.257769 0.034 Uiso 1 1 calc R U . . . C24 C 0.40677(15) 0.22663(17) 0.22666(13) 0.0335(4) Uani 1 1 d . . . . . H24A H 0.313826 0.218203 0.210262 0.040 Uiso 1 1 calc R U . . . H24B H 0.403728 0.211239 0.300957 0.040 Uiso 1 1 calc R U . . . C25 C 0.45771(17) 0.37104(17) 0.16403(14) 0.0373(4) Uani 1 1 d . . . . . H25A H 0.413190 0.432113 0.195220 0.045 Uiso 1 1 calc R U . . . H25B H 0.429213 0.398021 0.093274 0.045 Uiso 1 1 calc R U . . . C26 C 0.61038(16) 0.39306(15) 0.15640(12) 0.0311(3) Uani 1 1 d . . . . . H26A H 0.633876 0.479376 0.098753 0.037 Uiso 1 1 calc R U . . . H26B H 0.633749 0.402488 0.220614 0.037 Uiso 1 1 calc R U . . . C27 C 0.69750(15) 0.28142(14) 0.13960(11) 0.0266(3) Uani 1 1 d . . . . . H27 H 0.792696 0.296634 0.149797 0.032 Uiso 1 1 calc R U . . . C28 C 0.69195(18) 0.28038(16) 0.03066(12) 0.0342(4) Uani 1 1 d . . . . . H28A H 0.712625 0.372611 -0.020021 0.041 Uiso 1 1 calc R U . . . H28B H 0.763343 0.220287 0.019477 0.041 Uiso 1 1 calc R U . . . C29 C 0.5579(2) 0.2345(2) 0.00838(13) 0.0434(4) Uani 1 1 d . . . . . H29A H 0.574650 0.206834 -0.051565 0.052 Uiso 1 1 calc R U . . . H29B H 0.497644 0.313333 -0.012279 0.052 Uiso 1 1 calc R U . . . C30 C 0.48268(17) 0.11799(18) 0.09670(13) 0.0376(4) Uani 1 1 d . . . . . H30A H 0.517545 0.031598 0.094267 0.045 Uiso 1 1 calc R U . . . H30B H 0.386562 0.122527 0.083666 0.045 Uiso 1 1 calc R U . . . C31 C 1.10510(16) 0.44072(17) 0.34278(14) 0.0357(4) Uani 1 1 d . . . . . B1 B 0.64748(16) 0.13644(16) 0.22329(12) 0.0233(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0362(2) 0.0400(2) 0.0262(2) -0.00599(17) -0.00759(17) -0.00700(17) F1 0.0640(8) 0.0502(7) 0.0816(9) -0.0367(7) -0.0069(7) -0.0081(6) F2 0.0568(7) 0.0596(8) 0.0496(7) -0.0055(6) 0.0083(6) -0.0144(6) F3 0.0310(6) 0.0547(7) 0.1017(11) -0.0103(7) -0.0121(6) 0.0113(5) O1 0.0365(7) 0.0755(11) 0.0636(10) 0.0166(8) -0.0194(7) -0.0008(7) O2 0.1137(14) 0.0655(11) 0.0595(10) -0.0381(8) 0.0196(10) -0.0411(10) O3 0.0467(7) 0.0549(8) 0.0281(6) -0.0048(5) -0.0090(5) -0.0071(6) N1 0.0289(6) 0.0219(6) 0.0217(6) -0.0060(5) -0.0026(5) 0.0005(5) N2 0.0273(6) 0.0207(6) 0.0232(6) -0.0063(5) -0.0038(5) 0.0032(5) C1 0.0303(7) 0.0249(7) 0.0279(7) -0.0094(6) -0.0012(6) 0.0006(6) C2 0.0334(7) 0.0282(7) 0.0263(7) -0.0105(6) 0.0022(6) -0.0070(6) C3 0.0399(8) 0.0315(8) 0.0236(7) -0.0075(6) -0.0043(6) -0.0046(7) C4 0.0371(8) 0.0272(7) 0.0255(7) -0.0044(6) -0.0072(6) 0.0010(6) C5 0.0287(7) 0.0206(6) 0.0252(7) -0.0053(5) -0.0037(6) 0.0001(5) C6 0.0278(7) 0.0212(6) 0.0230(7) -0.0040(5) -0.0044(6) 0.0010(5) C7 0.0364(8) 0.0280(7) 0.0286(7) -0.0067(6) -0.0085(6) 0.0090(6) C8 0.0369(8) 0.0252(7) 0.0338(8) -0.0080(6) -0.0072(7) 0.0109(6) C9 0.0281(7) 0.0227(7) 0.0289(7) -0.0085(6) -0.0014(6) 0.0011(6) C10 0.0300(7) 0.0226(7) 0.0243(7) -0.0076(5) -0.0060(6) 0.0040(6) C11 0.0400(8) 0.0296(8) 0.0291(8) -0.0123(6) 0.0074(7) -0.0095(7) C12 0.0508(10) 0.0455(10) 0.0362(9) -0.0217(8) 0.0035(8) -0.0118(8) C13 0.0718(14) 0.0620(13) 0.0453(11) -0.0345(10) 0.0152(11) -0.0246(11) C14 0.0718(14) 0.0533(12) 0.0619(13) -0.0380(11) 0.0327(12) -0.0208(11) C15 0.0491(11) 0.0463(11) 0.0643(13) -0.0288(10) 0.0191(10) -0.0074(9) C16 0.0413(9) 0.0386(9) 0.0445(10) -0.0201(8) 0.0066(8) -0.0062(7) C17 0.0252(7) 0.0268(7) 0.0319(8) -0.0126(6) -0.0016(6) 0.0025(6) C18 0.0364(8) 0.0267(8) 0.0409(9) -0.0139(7) 0.0017(7) 0.0033(6) C19 0.0368(9) 0.0362(9) 0.0559(11) -0.0281(8) 0.0012(8) 0.0022(7) C20 0.0299(8) 0.0548(11) 0.0491(10) -0.0358(9) 0.0003(7) 0.0010(7) C21 0.0301(8) 0.0506(10) 0.0321(8) -0.0176(7) -0.0011(7) -0.0038(7) C22 0.0280(7) 0.0323(8) 0.0308(8) -0.0122(6) -0.0042(6) -0.0020(6) C23 0.0259(7) 0.0276(7) 0.0320(8) -0.0113(6) -0.0037(6) 0.0010(6) C24 0.0245(7) 0.0385(9) 0.0401(9) -0.0177(7) -0.0042(7) 0.0054(6) C25 0.0355(8) 0.0333(8) 0.0422(9) -0.0134(7) -0.0059(7) 0.0138(7) C26 0.0386(8) 0.0215(7) 0.0309(8) -0.0075(6) -0.0018(7) 0.0032(6) C27 0.0273(7) 0.0227(7) 0.0267(7) -0.0059(6) -0.0022(6) 0.0035(6) C28 0.0474(9) 0.0262(7) 0.0241(7) -0.0050(6) 0.0009(7) 0.0067(7) C29 0.0555(11) 0.0485(10) 0.0283(8) -0.0152(7) -0.0143(8) 0.0147(9) C30 0.0326(8) 0.0453(10) 0.0444(9) -0.0258(8) -0.0125(7) 0.0075(7) C31 0.0325(8) 0.0302(8) 0.0420(9) -0.0103(7) -0.0052(7) 0.0040(6) B1 0.0275(7) 0.0213(7) 0.0215(7) -0.0082(6) -0.0049(6) 0.0056(6) 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (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 O1 S1 O3 115.92(10) . . ? O1 S1 O2 115.87(13) . . ? O3 S1 O2 113.17(10) . . ? O1 S1 C31 103.46(8) . . ? O3 S1 C31 102.96(8) . . ? O2 S1 C31 102.99(9) . . ? C1 N1 C5 118.83(13) . . ? C1 N1 B1 128.82(12) . . ? C5 N1 B1 112.35(12) . . ? C10 N2 C6 119.01(12) . . ? C10 N2 B1 128.26(12) . . ? C6 N2 B1 112.71(11) . . ? N1 C1 C2 122.66(14) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C1 C2 C3 117.39(14) . . ? C1 C2 C11 120.06(15) . . ? C3 C2 C11 122.55(14) . . ? C4 C3 C2 120.52(14) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C3 C4 C5 118.53(15) . . ? C3 C4 H4 120.7 . . ? C5 C4 H4 120.7 . . ? N1 C5 C4 122.02(14) . . ? N1 C5 C6 110.04(12) . . ? C4 C5 C6 127.93(13) . . ? N2 C6 C7 122.10(14) . . ? N2 C6 C5 109.88(12) . . ? C7 C6 C5 128.00(13) . . ? C8 C7 C6 118.46(14) . . ? C8 C7 H7 120.8 . . ? C6 C7 H7 120.8 . . ? C7 C8 C9 120.42(14) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C10 C9 C8 117.59(14) . . ? C10 C9 C17 120.54(13) . . ? C8 C9 C17 121.86(14) . . ? N2 C10 C9 122.42(13) . . ? N2 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? C12 C11 C16 118.72(16) . . ? C12 C11 C2 120.56(16) . . ? C16 C11 C2 120.71(15) . . ? C13 C12 C11 120.3(2) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C12 C13 C14 120.2(2) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C15 C14 C13 120.01(19) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 120.0(2) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C16 C11 120.81(19) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? C22 C17 C18 119.41(15) . . ? C22 C17 C9 121.20(14) . . ? C18 C17 C9 119.38(14) . . ? C19 C18 C17 119.88(16) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C20 C19 C18 120.26(16) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C19 C20 C21 119.96(15) . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C22 C21 C20 120.24(16) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C17 120.22(15) . . ? C21 C22 H22 119.9 . . ? C17 C22 H22 119.9 . . ? C24 C23 C30 111.70(13) . . ? C24 C23 B1 109.17(12) . . ? C30 C23 B1 109.68(12) . . ? C24 C23 H23 108.7 . . ? C30 C23 H23 108.7 . . ? B1 C23 H23 108.7 . . ? C25 C24 C23 114.39(13) . . ? C25 C24 H24A 108.7 . . ? C23 C24 H24A 108.7 . . ? C25 C24 H24B 108.7 . . ? C23 C24 H24B 108.7 . . ? H24A C24 H24B 107.6 . . ? C24 C25 C26 115.91(13) . . ? C24 C25 H25A 108.3 . . ? C26 C25 H25A 108.3 . . ? C24 C25 H25B 108.3 . . ? C26 C25 H25B 108.3 . . ? H25A C25 H25B 107.4 . . ? C27 C26 C25 115.69(13) . . ? C27 C26 H26A 108.4 . . ? C25 C26 H26A 108.4 . . ? C27 C26 H26B 108.4 . . ? C25 C26 H26B 108.4 . . ? H26A C26 H26B 107.4 . . ? C26 C27 C28 112.19(12) . . ? C26 C27 B1 109.53(11) . . ? C28 C27 B1 109.03(12) . . ? C26 C27 H27 108.7 . . ? C28 C27 H27 108.7 . . ? B1 C27 H27 108.7 . . ? C29 C28 C27 115.53(13) . . ? C29 C28 H28A 108.4 . . ? C27 C28 H28A 108.4 . . ? C29 C28 H28B 108.4 . . ? C27 C28 H28B 108.4 . . ? H28A C28 H28B 107.5 . . ? C28 C29 C30 116.99(13) . . ? C28 C29 H29A 108.1 . . ? C30 C29 H29A 108.1 . . ? C28 C29 H29B 108.1 . . ? C30 C29 H29B 108.1 . . ? H29A C29 H29B 107.3 . . ? C29 C30 C23 116.06(14) . . ? C29 C30 H30A 108.3 . . ? C23 C30 H30A 108.3 . . ? C29 C30 H30B 108.3 . . ? C23 C30 H30B 108.3 . . ? H30A C30 H30B 107.4 . . ? F1 C31 F2 106.11(14) . . ? F1 C31 F3 107.81(16) . . ? F2 C31 F3 107.48(14) . . ? F1 C31 S1 111.54(12) . . ? F2 C31 S1 112.14(12) . . ? F3 C31 S1 111.47(11) . . ? N2 B1 N1 95.00(10) . . ? N2 B1 C27 113.58(11) . . ? N1 B1 C27 113.90(12) . . ? N2 B1 C23 112.91(12) . . ? N1 B1 C23 113.50(12) . . ? C27 B1 C23 107.74(12) . . ? 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 S1 O1 1.4240(15) . ? S1 O3 1.4259(12) . ? S1 O2 1.4296(17) . ? S1 C31 1.8187(17) . ? F1 C31 1.317(2) . ? F2 C31 1.332(2) . ? F3 C31 1.3321(19) . ? N1 C1 1.3438(19) . ? N1 C5 1.3584(19) . ? N1 B1 1.6124(19) . ? N2 C10 1.3427(18) . ? N2 C6 1.3569(18) . ? N2 B1 1.6063(19) . ? C1 C2 1.394(2) . ? C1 H1 0.9500 . ? C2 C3 1.399(2) . ? C2 C11 1.484(2) . ? C3 C4 1.379(2) . ? C3 H3 0.9500 . ? C4 C5 1.386(2) . ? C4 H4 0.9500 . ? C5 C6 1.446(2) . ? C6 C7 1.382(2) . ? C7 C8 1.378(2) . ? C7 H7 0.9500 . ? C8 C9 1.401(2) . ? C8 H8 0.9500 . ? C9 C10 1.390(2) . ? C9 C17 1.475(2) . ? C10 H10 0.9500 . ? C11 C12 1.390(2) . ? C11 C16 1.398(3) . ? C12 C13 1.388(3) . ? C12 H12 0.9500 . ? C13 C14 1.391(4) . ? C13 H13 0.9500 . ? C14 C15 1.375(3) . ? C14 H14 0.9500 . ? C15 C16 1.386(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C22 1.392(2) . ? C17 C18 1.398(2) . ? C18 C19 1.389(2) . ? C18 H18 0.9500 . ? C19 C20 1.382(3) . ? C19 H19 0.9500 . ? C20 C21 1.387(3) . ? C20 H20 0.9500 . ? C21 C22 1.382(2) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.543(2) . ? C23 C30 1.546(2) . ? C23 B1 1.615(2) . ? C23 H23 1.0000 . ? C24 C25 1.536(2) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.538(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.536(2) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.537(2) . ? C27 B1 1.614(2) . ? C27 H27 1.0000 . ? C28 C29 1.533(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.543(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? 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 C5 N1 C1 C2 -2.7(2) . . . . ? B1 N1 C1 C2 178.05(13) . . . . ? N1 C1 C2 C3 2.1(2) . . . . ? N1 C1 C2 C11 -178.06(13) . . . . ? C1 C2 C3 C4 0.1(2) . . . . ? C11 C2 C3 C4 -179.77(14) . . . . ? C2 C3 C4 C5 -1.5(2) . . . . ? C1 N1 C5 C4 1.1(2) . . . . ? B1 N1 C5 C4 -179.51(13) . . . . ? C1 N1 C5 C6 179.93(12) . . . . ? B1 N1 C5 C6 -0.67(15) . . . . ? C3 C4 C5 N1 1.0(2) . . . . ? C3 C4 C5 C6 -177.65(14) . . . . ? C10 N2 C6 C7 0.7(2) . . . . ? B1 N2 C6 C7 179.38(13) . . . . ? C10 N2 C6 C5 -177.73(12) . . . . ? B1 N2 C6 C5 0.97(16) . . . . ? N1 C5 C6 N2 -0.19(16) . . . . ? C4 C5 C6 N2 178.57(15) . . . . ? N1 C5 C6 C7 -178.48(15) . . . . ? C4 C5 C6 C7 0.3(2) . . . . ? N2 C6 C7 C8 -1.1(2) . . . . ? C5 C6 C7 C8 177.00(14) . . . . ? C6 C7 C8 C9 0.8(2) . . . . ? C7 C8 C9 C10 -0.1(2) . . . . ? C7 C8 C9 C17 -179.22(14) . . . . ? C6 N2 C10 C9 0.1(2) . . . . ? B1 N2 C10 C9 -178.41(13) . . . . ? C8 C9 C10 N2 -0.3(2) . . . . ? C17 C9 C10 N2 178.79(13) . . . . ? C1 C2 C11 C12 -148.69(16) . . . . ? C3 C2 C11 C12 31.1(2) . . . . ? C1 C2 C11 C16 31.6(2) . . . . ? C3 C2 C11 C16 -148.56(16) . . . . ? C16 C11 C12 C13 1.6(3) . . . . ? C2 C11 C12 C13 -178.11(15) . . . . ? C11 C12 C13 C14 -1.2(3) . . . . ? C12 C13 C14 C15 -0.6(3) . . . . ? C13 C14 C15 C16 1.8(3) . . . . ? C14 C15 C16 C11 -1.3(3) . . . . ? C12 C11 C16 C15 -0.4(3) . . . . ? C2 C11 C16 C15 179.34(15) . . . . ? C10 C9 C17 C22 42.7(2) . . . . ? C8 C9 C17 C22 -138.17(16) . . . . ? C10 C9 C17 C18 -137.91(16) . . . . ? C8 C9 C17 C18 41.2(2) . . . . ? C22 C17 C18 C19 -0.2(2) . . . . ? C9 C17 C18 C19 -179.58(15) . . . . ? C17 C18 C19 C20 1.5(2) . . . . ? C18 C19 C20 C21 -1.2(3) . . . . ? C19 C20 C21 C22 -0.5(3) . . . . ? C20 C21 C22 C17 1.8(2) . . . . ? C18 C17 C22 C21 -1.4(2) . . . . ? C9 C17 C22 C21 177.91(14) . . . . ? C30 C23 C24 C25 -68.16(17) . . . . ? B1 C23 C24 C25 53.31(18) . . . . ? C23 C24 C25 C26 -42.5(2) . . . . ? C24 C25 C26 C27 41.2(2) . . . . ? C25 C26 C27 C28 70.92(17) . . . . ? C25 C26 C27 B1 -50.30(18) . . . . ? C26 C27 C28 C29 -69.78(17) . . . . ? B1 C27 C28 C29 51.72(17) . . . . ? C27 C28 C29 C30 -38.0(2) . . . . ? C28 C29 C30 C23 35.8(2) . . . . ? C24 C23 C30 C29 73.70(17) . . . . ? B1 C23 C30 C29 -47.48(19) . . . . ? O1 S1 C31 F1 60.35(16) . . . . ? O3 S1 C31 F1 -60.74(15) . . . . ? O2 S1 C31 F1 -178.61(14) . . . . ? O1 S1 C31 F2 -58.51(15) . . . . ? O3 S1 C31 F2 -179.60(12) . . . . ? O2 S1 C31 F2 62.53(15) . . . . ? O1 S1 C31 F3 -179.08(14) . . . . ? O3 S1 C31 F3 59.84(15) . . . . ? O2 S1 C31 F3 -58.03(17) . . . . ? C10 N2 B1 N1 177.35(13) . . . . ? C6 N2 B1 N1 -1.20(14) . . . . ? C10 N2 B1 C27 -63.85(19) . . . . ? C6 N2 B1 C27 117.60(13) . . . . ? C10 N2 B1 C23 59.21(18) . . . . ? C6 N2 B1 C23 -119.34(13) . . . . ? C1 N1 B1 N2 -179.60(13) . . . . ? C5 N1 B1 N2 1.08(14) . . . . ? C1 N1 B1 C27 61.86(19) . . . . ? C5 N1 B1 C27 -117.47(13) . . . . ? C1 N1 B1 C23 -61.93(19) . . . . ? C5 N1 B1 C23 118.74(13) . . . . ? C26 C27 B1 N2 -173.88(12) . . . . ? C28 C27 B1 N2 63.02(15) . . . . ? C26 C27 B1 N1 -66.58(15) . . . . ? C28 C27 B1 N1 170.32(12) . . . . ? C26 C27 B1 C23 60.27(15) . . . . ? C28 C27 B1 C23 -62.84(15) . . . . ? C24 C23 B1 N2 171.77(12) . . . . ? C30 C23 B1 N2 -65.55(15) . . . . ? C24 C23 B1 N1 65.09(16) . . . . ? C30 C23 B1 N1 -172.23(12) . . . . ? C24 C23 B1 C27 -61.99(15) . . . . ? C30 C23 B1 C27 60.70(16) . . . . ?