#------------------------------------------------------------------------------ #$Date: 2026-05-04 14:11:28 +0100 (Mon, 04 May 2026) $ #$Revision: 305706 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/09/7720979.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_7720979 loop_ _publ_author_name 'Balayan, Kajal' 'Biswas, Arindam' 'Sharma, Himanshu' 'Tiwari, Prabhakar' 'Vanka, Kumar' 'Gonnade, Rajesh G.' 'Rath, Arup K.' 'Sen, Sakya S.' _publ_section_title ; Unveiling the reactivity of N-heterocyclic methylene hydrazines. ; _journal_issue 14 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 5432 _journal_page_last 5436 _journal_paper_doi 10.1039/d6dt00611f _journal_volume 55 _journal_year 2026 _chemical_formula_moiety 'C30 H22 B F15 N4' _chemical_formula_sum 'C30 H22 B F15 N4' _chemical_formula_weight 734.32 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2026-02-08 deposited with the CCDC. 2026-03-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.234(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.473(5) _cell_length_b 12.522(7) _cell_length_c 23.783(12) _cell_measurement_reflns_used 8646 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 50.567 _cell_measurement_theta_min 5.218 _cell_volume 3094(3) _computing_cell_refinement 'SAINT (Bruker, 2016)' _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_data_reduction 'SAINT (Bruker, 2016)' _computing_molecular_graphics 'Bruker SHELXTL, Mercury 2020.20' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 298(2) _diffrn_detector 'Photon II CPAD Area Detector' _diffrn_detector_area_resol_mean 7.39 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_av_unetI/netI 0.0271 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 148157 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.093 _diffrn_reflns_theta_min 2.040 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'Incoatech I\mS HB' _exptl_absorpt_coefficient_mu 0.157 _exptl_absorpt_correction_T_max 0.1553 _exptl_absorpt_correction_T_min 0.1171 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.576 _exptl_crystal_description block _exptl_crystal_F_000 1480 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.260 _refine_diff_density_min -0.236 _refine_diff_density_rms 0.037 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 466 _refine_ls_number_reflns 9027 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0814 _refine_ls_R_factor_gt 0.0529 _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^)+(0.0766P)^2^+1.0122P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1456 _refine_ls_wR_factor_ref 0.1701 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6203 _reflns_number_total 9027 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00611f2.cif _cod_data_source_block mo_Kb_tBuCH2_BCF_1_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7720979 _shelx_shelxl_version_number 2019/3 _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 0.975 _shelx_estimated_absorpt_t_max 0.994 _shelx_res_file ; TITL mo_Kb_tBuCH2_BCF_1_a.res in P2(1)/n mo_Kb_tBuCH2_BCF_1_a.res created by SHELXL-2019/3 at 19:36:20 on 06-Nov-2025 REM Old TITL mo_Kb_tBuCH2_BCF_1 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.247, Rweak 0.023, Alpha 0.056 REM 1.182 for 308 systematic absences, Orientation as input REM Formula found by SHELXT: C28 B3 F15 N4 CELL 0.71073 10.4734 12.5217 23.7831 90.000 97.234 90.000 ZERR 4.000 0.0051 0.0069 0.0117 0.000 0.015 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H B F N UNIT 120 88 4 60 16 ACTA LIST 4 TEMP 24.850 SIZE 0.16 0.09 0.04 L.S. 10 BOND $H CONF HTAB OMIT -2 0 2 OMIT 0 1 2 REM LIST 4 FMAP 2 PLAN 20 WGHT 0.076600 1.012200 FVAR 0.64569 F1 4 0.159198 0.498466 0.617038 11.00000 0.06238 0.07817 = 0.08025 -0.00896 0.00591 -0.01546 F2 4 -0.082710 0.493694 0.569762 11.00000 0.07268 0.17281 = 0.16192 -0.03812 -0.01859 -0.04939 F3 4 -0.205939 0.676607 0.530243 11.00000 0.05683 0.26405 = 0.15109 -0.04977 -0.04647 0.02421 PART 1 F4 4 -0.088475 0.847096 0.541231 10.50000 0.07606 0.14713 = 0.09905 0.00467 -0.00930 0.06518 PART 2 F4' 4 -0.066068 0.879858 0.537912 10.50000 0.08603 0.11868 = 0.06660 -0.00084 -0.00950 0.05400 PART 0 F5 4 0.165771 0.872479 0.585470 11.00000 0.08566 0.07803 = 0.06874 -0.00585 0.00370 0.03935 F6 4 0.554716 0.618390 0.712494 11.00000 0.05114 0.09086 = 0.06130 -0.03305 -0.00996 0.01280 F7 4 0.704577 0.453858 0.698653 11.00000 0.05301 0.08778 = 0.07875 -0.01280 -0.01574 0.02020 F8 4 0.665701 0.333569 0.602639 11.00000 0.07397 0.06934 = 0.07710 -0.01154 0.00622 0.03155 F9 4 0.461448 0.378828 0.523076 11.00000 0.08830 0.07277 = 0.05775 -0.02624 -0.00217 0.02683 F10 4 0.308704 0.540817 0.536647 11.00000 0.07189 0.07325 = 0.04199 -0.01429 -0.00873 0.02521 F12 4 0.561204 0.822515 0.683841 11.00000 0.05691 0.11670 = 0.06010 0.00875 0.00196 -0.02379 F13 4 0.721060 0.928152 0.627825 11.00000 0.05852 0.12075 = 0.12233 0.02245 0.01719 -0.02434 F14 4 0.675661 0.947964 0.512142 11.00000 0.08912 0.08934 = 0.12272 0.04553 0.06385 0.02190 F15 4 0.459075 0.861267 0.455981 11.00000 0.14305 0.07956 = 0.05273 0.01426 0.04422 0.01899 F16 4 0.295680 0.756031 0.510158 11.00000 0.09946 0.07863 = 0.03809 -0.00457 0.00898 0.00020 N1 5 0.116658 0.675286 0.794299 11.00000 0.04724 0.06726 = 0.04759 -0.00091 0.01776 -0.00090 N2 5 0.317066 0.678864 0.834097 11.00000 0.05523 0.09061 = 0.03724 0.00111 0.00991 -0.00639 N3 5 0.282046 0.647392 0.731120 11.00000 0.04249 0.04858 = 0.03777 -0.00184 0.00943 -0.00214 N4 5 0.307442 0.730183 0.696999 11.00000 0.03440 0.04754 = 0.03382 -0.00346 0.00449 0.00017 C1 1 0.241758 0.672091 0.782929 11.00000 0.04475 0.05359 = 0.04017 -0.00064 0.01058 -0.00352 C2 1 0.238107 0.687664 0.876060 11.00000 0.08050 0.13827 = 0.03922 -0.00423 0.02078 -0.00886 AFIX 43 H2 2 0.265218 0.694081 0.914677 11.00000 -1.20000 AFIX 0 C3 1 0.116761 0.685415 0.851925 11.00000 0.07018 0.11932 = 0.05111 -0.00133 0.02943 -0.00165 AFIX 43 H3 2 0.044273 0.689910 0.870723 11.00000 -1.20000 AFIX 0 C4 1 -0.003968 0.660934 0.753101 11.00000 0.03939 0.06414 = 0.06488 -0.00312 0.01671 -0.00120 C5 1 0.003733 0.553076 0.724622 11.00000 0.05168 0.06588 = 0.08304 -0.00942 0.01469 -0.00593 AFIX 137 H5A 2 -0.065644 0.546507 0.694341 11.00000 -1.50000 H5B 2 -0.002672 0.497370 0.751859 11.00000 -1.50000 H5C 2 0.084385 0.547122 0.709652 11.00000 -1.50000 AFIX 0 C6 1 -0.014853 0.753826 0.711964 11.00000 0.05031 0.07244 = 0.07499 0.00313 0.01077 0.01123 AFIX 137 H6A 2 -0.091997 0.746454 0.685813 11.00000 -1.50000 H6B 2 0.058458 0.754354 0.691464 11.00000 -1.50000 H6C 2 -0.017918 0.819533 0.732549 11.00000 -1.50000 AFIX 0 C7 1 -0.121552 0.661137 0.785705 11.00000 0.05213 0.09908 = 0.09426 -0.01169 0.03361 -0.00472 AFIX 137 H7A 2 -0.198101 0.649007 0.759776 11.00000 -1.50000 H7B 2 -0.127630 0.728970 0.803990 11.00000 -1.50000 H7C 2 -0.112431 0.605562 0.813729 11.00000 -1.50000 AFIX 0 C8 1 0.461744 0.666124 0.845781 11.00000 0.05353 0.10130 = 0.04442 0.01027 -0.00281 -0.00706 C9 1 0.503686 0.677853 0.909621 11.00000 0.08921 0.22465 = 0.04503 0.01574 -0.01179 -0.02054 AFIX 137 H9A 2 0.595375 0.669771 0.917305 11.00000 -1.50000 H9B 2 0.462429 0.623925 0.929656 11.00000 -1.50000 H9C 2 0.479510 0.747205 0.921865 11.00000 -1.50000 AFIX 0 C10 1 0.492808 0.553057 0.826930 11.00000 0.07080 0.08423 = 0.09678 0.03247 -0.00336 0.00498 AFIX 137 H10A 2 0.584247 0.545444 0.827813 11.00000 -1.50000 H10B 2 0.451689 0.540978 0.789066 11.00000 -1.50000 H10C 2 0.461951 0.501915 0.852099 11.00000 -1.50000 AFIX 0 C11 1 0.525296 0.753793 0.815387 11.00000 0.05597 0.07490 = 0.05122 -0.00796 0.00231 -0.01021 AFIX 137 H11A 2 0.617056 0.745227 0.821900 11.00000 -1.50000 H11B 2 0.502282 0.822031 0.829522 11.00000 -1.50000 H11C 2 0.496850 0.749715 0.775465 11.00000 -1.50000 AFIX 0 C12 1 0.297691 0.830228 0.709055 11.00000 0.05172 0.05022 = 0.04212 -0.00664 0.01174 -0.00055 AFIX 93 H12A 2 0.271477 0.850492 0.743436 11.00000 -1.20000 H12B 2 0.316885 0.881976 0.683352 11.00000 -1.20000 AFIX 0 C13 1 0.178798 0.685503 0.602139 11.00000 0.04254 0.07280 = 0.03611 -0.01037 0.00309 0.01006 C14 1 0.107515 0.592145 0.597186 11.00000 0.04741 0.09124 = 0.05353 -0.01720 0.00149 -0.00450 C15 1 -0.020404 0.586859 0.572971 11.00000 0.05123 0.13878 = 0.08339 -0.03255 -0.00625 -0.01279 C16 1 -0.081746 0.679377 0.553154 11.00000 0.04706 0.17467 = 0.08041 -0.03392 -0.01994 0.01796 C17 1 -0.017496 0.772775 0.557949 11.00000 0.06203 0.14527 = 0.05023 -0.01549 -0.00787 0.04724 C18 1 0.109411 0.774850 0.582046 11.00000 0.05783 0.08937 = 0.04374 -0.01145 0.00289 0.02646 C19 1 0.414935 0.584895 0.628319 11.00000 0.03884 0.04643 = 0.03793 -0.00372 0.00711 0.00089 C20 1 0.521620 0.558505 0.666159 11.00000 0.03923 0.05647 = 0.04287 -0.00977 0.00394 0.00016 C21 1 0.604333 0.474896 0.659030 11.00000 0.03926 0.05954 = 0.05209 -0.00215 0.00103 0.00620 C22 1 0.585579 0.414095 0.610809 11.00000 0.05111 0.04801 = 0.05838 -0.00182 0.01113 0.01178 C23 1 0.482535 0.437430 0.570947 11.00000 0.06194 0.04884 = 0.04237 -0.00727 0.00720 0.00825 C24 1 0.401788 0.520930 0.579742 11.00000 0.04917 0.05199 = 0.03765 -0.00261 0.00267 0.00632 C25 1 0.416545 0.782311 0.601137 11.00000 0.05042 0.04815 = 0.04376 0.00082 0.01444 0.01025 C26 1 0.528197 0.829550 0.627027 11.00000 0.05066 0.06577 = 0.05429 0.00599 0.01570 0.00509 C27 1 0.615167 0.885210 0.598658 11.00000 0.05078 0.06422 = 0.08548 0.01024 0.02214 0.00313 C28 1 0.591851 0.894845 0.540600 11.00000 0.07405 0.05639 = 0.07818 0.02095 0.04223 0.02086 C29 1 0.483116 0.851391 0.512827 11.00000 0.08760 0.05427 = 0.05216 0.01077 0.03218 0.02371 C30 1 0.398501 0.796648 0.542388 11.00000 0.07170 0.04841 = 0.04488 0.00090 0.02063 0.01443 B1 3 0.328839 0.694453 0.632379 11.00000 0.03938 0.04913 = 0.03358 -0.00443 0.00488 0.00454 HKLF 4 REM mo_Kb_tBuCH2_BCF_1_a.res in P2(1)/n REM wR2 = 0.1701, GooF = S = 1.028, Restrained GooF = 1.028 for all data REM R1 = 0.0529 for 6203 Fo > 4sig(Fo) and 0.0814 for all 9027 data REM 466 parameters refined using 0 restraints END WGHT 0.0563 1.1222 REM Instructions for potential hydrogen bonds EQIV $1 x-1/2, -y+3/2, z+1/2 HTAB C3 F15_$1 HTAB C5 F1 HTAB C5 N3 HTAB C6 N4 EQIV $2 x+1/2, -y+3/2, z+1/2 HTAB C9 F4'_$2 EQIV $3 -x+3/2, y-1/2, -z+3/2 HTAB C10 F13_$3 HTAB C10 F6 HTAB C10 N3 HTAB C11 F6 HTAB C11 F12 HTAB C11 N3 HTAB C11 N4 REM Highest difference peak 0.260, deepest hole -0.236, 1-sigma level 0.037 Q1 1 0.7213 0.9756 0.5548 11.00000 0.05 0.26 Q2 1 0.5312 0.8918 0.4808 11.00000 0.05 0.24 Q3 1 0.3752 0.7355 0.6170 11.00000 0.05 0.23 Q4 1 0.2534 0.6845 0.6149 11.00000 0.05 0.23 Q5 1 0.7384 0.9293 0.6679 11.00000 0.05 0.22 Q6 1 0.3768 0.6328 0.6311 11.00000 0.05 0.20 Q7 1 0.3961 0.6586 0.8401 11.00000 0.05 0.20 Q8 1 0.4630 0.4983 0.5699 11.00000 0.05 0.20 Q9 1 -0.2152 0.6444 0.5681 11.00000 0.05 0.19 Q10 1 0.5520 0.4479 0.5832 11.00000 0.05 0.18 Q11 1 0.1742 0.6371 0.8653 11.00000 0.05 0.17 Q12 1 0.5165 0.4097 0.5999 11.00000 0.05 0.16 Q13 1 0.4382 0.7862 0.5737 11.00000 0.05 0.16 Q14 1 0.6343 0.8985 0.5695 11.00000 0.05 0.15 Q15 1 0.1713 0.7050 0.7888 11.00000 0.05 0.15 Q16 1 0.5776 0.8350 0.6062 11.00000 0.05 0.15 Q17 1 0.5654 0.7602 0.6680 11.00000 0.05 0.15 Q18 1 0.5459 0.4943 0.6656 11.00000 0.05 0.15 Q19 1 0.1756 0.6521 0.7917 11.00000 0.05 0.14 Q20 1 0.0382 0.7759 0.5878 11.00000 0.05 0.14 ; _shelx_res_checksum 67061 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F1 F 0.15920(12) 0.49847(12) 0.61704(6) 0.0739(4) Uani 1 1 d . . . . . F2 F -0.08271(17) 0.4937(2) 0.56976(11) 0.1386(9) Uani 1 1 d . . . . . F3 F -0.20594(17) 0.6766(3) 0.53024(11) 0.1624(12) Uani 1 1 d . . . . . F4 F -0.0885(16) 0.8471(13) 0.5412(7) 0.109(5) Uani 0.5 1 d . . P A 1 F4' F -0.0661(16) 0.8799(13) 0.5379(6) 0.092(3) Uani 0.5 1 d . . P A 2 F5 F 0.16577(14) 0.87248(12) 0.58547(6) 0.0780(4) Uani 1 1 d . . . . . F6 F 0.55472(11) 0.61839(11) 0.71249(5) 0.0692(4) Uani 1 1 d . . . . . F7 F 0.70458(12) 0.45386(12) 0.69865(6) 0.0752(4) Uani 1 1 d . . . . . F8 F 0.66570(13) 0.33357(11) 0.60264(6) 0.0738(4) Uani 1 1 d . . . . . F9 F 0.46145(14) 0.37883(11) 0.52308(5) 0.0739(4) Uani 1 1 d . . . . . F10 F 0.30870(12) 0.54082(10) 0.53665(5) 0.0637(3) Uani 1 1 d . . . . . F12 F 0.56120(12) 0.82252(14) 0.68384(6) 0.0784(4) Uani 1 1 d . . . . . F13 F 0.72106(14) 0.92815(16) 0.62782(8) 0.1000(5) Uani 1 1 d . . . . . F14 F 0.67566(15) 0.94796(13) 0.51214(8) 0.0961(6) Uani 1 1 d . . . . . F15 F 0.45907(18) 0.86127(12) 0.45598(6) 0.0891(5) Uani 1 1 d . . . . . F16 F 0.29568(14) 0.75603(11) 0.51016(5) 0.0720(4) Uani 1 1 d . . . . . N1 N 0.11666(15) 0.67529(14) 0.79430(7) 0.0530(4) Uani 1 1 d . . . . . N2 N 0.31707(16) 0.67886(16) 0.83410(7) 0.0607(4) Uani 1 1 d . . . . . N3 N 0.28205(13) 0.64739(12) 0.73112(6) 0.0426(3) Uani 1 1 d . . . . . N4 N 0.30744(12) 0.73018(11) 0.69700(5) 0.0386(3) Uani 1 1 d . . . . . C1 C 0.24176(16) 0.67209(15) 0.78293(7) 0.0457(4) Uani 1 1 d . . . . . C2 C 0.2381(3) 0.6877(3) 0.87606(9) 0.0849(8) Uani 1 1 d . . . . . H2 H 0.265218 0.694081 0.914677 0.102 Uiso 1 1 calc R U . . . C3 C 0.1168(2) 0.6854(3) 0.85193(10) 0.0783(7) Uani 1 1 d . . . . . H3 H 0.044273 0.689910 0.870723 0.094 Uiso 1 1 calc R U . . . C4 C -0.00397(17) 0.66093(17) 0.75310(9) 0.0553(5) Uani 1 1 d . . . . . C5 C 0.0037(2) 0.55308(19) 0.72462(11) 0.0663(6) Uani 1 1 d . . . . . H5A H -0.065644 0.546507 0.694341 0.100 Uiso 1 1 calc R U . . . H5B H -0.002672 0.497370 0.751859 0.100 Uiso 1 1 calc R U . . . H5C H 0.084385 0.547122 0.709652 0.100 Uiso 1 1 calc R U . . . C6 C -0.0149(2) 0.7538(2) 0.71196(10) 0.0657(6) Uani 1 1 d . . . . . H6A H -0.091997 0.746454 0.685813 0.099 Uiso 1 1 calc R U . . . H6B H 0.058458 0.754354 0.691464 0.099 Uiso 1 1 calc R U . . . H6C H -0.017918 0.819533 0.732549 0.099 Uiso 1 1 calc R U . . . C7 C -0.1216(2) 0.6611(2) 0.78570(12) 0.0797(7) Uani 1 1 d . . . . . H7A H -0.198101 0.649007 0.759776 0.120 Uiso 1 1 calc R U . . . H7B H -0.127630 0.728970 0.803990 0.120 Uiso 1 1 calc R U . . . H7C H -0.112431 0.605562 0.813729 0.120 Uiso 1 1 calc R U . . . C8 C 0.4617(2) 0.6661(2) 0.84578(9) 0.0672(6) Uani 1 1 d . . . . . C9 C 0.5037(3) 0.6779(4) 0.90962(11) 0.1214(15) Uani 1 1 d . . . . . H9A H 0.595375 0.669771 0.917305 0.182 Uiso 1 1 calc R U . . . H9B H 0.462429 0.623925 0.929656 0.182 Uiso 1 1 calc R U . . . H9C H 0.479510 0.747205 0.921865 0.182 Uiso 1 1 calc R U . . . C10 C 0.4928(3) 0.5531(2) 0.82693(13) 0.0851(8) Uani 1 1 d . . . . . H10A H 0.584247 0.545444 0.827813 0.128 Uiso 1 1 calc R U . . . H10B H 0.451689 0.540978 0.789066 0.128 Uiso 1 1 calc R U . . . H10C H 0.461951 0.501915 0.852099 0.128 Uiso 1 1 calc R U . . . C11 C 0.5253(2) 0.75379(19) 0.81539(9) 0.0611(5) Uani 1 1 d . . . . . H11A H 0.617056 0.745227 0.821900 0.092 Uiso 1 1 calc R U . . . H11B H 0.502282 0.822031 0.829522 0.092 Uiso 1 1 calc R U . . . H11C H 0.496850 0.749715 0.775465 0.092 Uiso 1 1 calc R U . . . C12 C 0.29769(17) 0.83023(15) 0.70906(7) 0.0475(4) Uani 1 1 d . . . . . H12A H 0.271477 0.850492 0.743436 0.057 Uiso 1 1 calc R U . . . H12B H 0.316885 0.881976 0.683352 0.057 Uiso 1 1 calc R U . . . C13 C 0.17880(17) 0.68550(17) 0.60214(7) 0.0506(4) Uani 1 1 d . . . . . C14 C 0.1075(2) 0.5921(2) 0.59719(9) 0.0645(6) Uani 1 1 d . . . . . C15 C -0.0204(2) 0.5869(3) 0.57297(13) 0.0924(9) Uani 1 1 d . . . . . C16 C -0.0817(2) 0.6794(4) 0.55315(13) 0.1031(12) Uani 1 1 d . . . . . C17 C -0.0175(3) 0.7728(3) 0.55795(10) 0.0871(9) Uani 1 1 d . . . . . C18 C 0.1094(2) 0.7749(2) 0.58205(8) 0.0639(6) Uani 1 1 d . . . . . C19 C 0.41494(15) 0.58489(14) 0.62832(7) 0.0409(3) Uani 1 1 d . . . . . C20 C 0.52162(16) 0.55851(15) 0.66616(7) 0.0463(4) Uani 1 1 d . . . . . C21 C 0.60433(16) 0.47490(16) 0.65903(8) 0.0507(4) Uani 1 1 d . . . . . C22 C 0.58558(18) 0.41409(15) 0.61081(8) 0.0521(4) Uani 1 1 d . . . . . C23 C 0.48254(19) 0.43743(15) 0.57095(8) 0.0510(4) Uani 1 1 d . . . . . C24 C 0.40179(17) 0.52093(15) 0.57974(7) 0.0465(4) Uani 1 1 d . . . . . C25 C 0.41654(17) 0.78231(15) 0.60114(7) 0.0467(4) Uani 1 1 d . . . . . C26 C 0.52820(19) 0.82955(18) 0.62703(9) 0.0561(5) Uani 1 1 d . . . . . C27 C 0.6152(2) 0.88521(19) 0.59866(11) 0.0657(6) Uani 1 1 d . . . . . C28 C 0.5919(2) 0.89484(18) 0.54060(11) 0.0668(6) Uani 1 1 d . . . . . C29 C 0.4831(2) 0.85139(17) 0.51283(9) 0.0627(6) Uani 1 1 d . . . . . C30 C 0.3985(2) 0.79665(16) 0.54239(8) 0.0539(5) Uani 1 1 d . . . . . B1 B 0.32884(17) 0.69445(16) 0.63238(7) 0.0407(4) 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 F1 0.0624(7) 0.0782(9) 0.0802(9) -0.0090(7) 0.0059(6) -0.0155(7) F2 0.0727(10) 0.173(2) 0.162(2) -0.0381(17) -0.0186(11) -0.0494(12) F3 0.0568(9) 0.264(3) 0.151(2) -0.050(2) -0.0465(11) 0.0242(14) F4 0.076(5) 0.147(11) 0.099(4) 0.005(5) -0.009(3) 0.065(7) F4' 0.086(5) 0.119(7) 0.067(3) -0.001(3) -0.009(3) 0.054(5) F5 0.0857(9) 0.0780(9) 0.0687(8) -0.0058(7) 0.0037(7) 0.0393(8) F6 0.0511(6) 0.0909(9) 0.0613(7) -0.0330(6) -0.0100(5) 0.0128(6) F7 0.0530(7) 0.0878(9) 0.0788(8) -0.0128(7) -0.0157(6) 0.0202(6) F8 0.0740(8) 0.0693(8) 0.0771(8) -0.0115(6) 0.0062(6) 0.0316(6) F9 0.0883(9) 0.0728(8) 0.0578(7) -0.0262(6) -0.0022(6) 0.0268(7) F10 0.0719(7) 0.0733(8) 0.0420(5) -0.0143(5) -0.0087(5) 0.0252(6) F12 0.0569(7) 0.1167(12) 0.0601(7) 0.0087(7) 0.0020(5) -0.0238(7) F13 0.0585(8) 0.1208(14) 0.1223(13) 0.0225(11) 0.0172(8) -0.0243(8) F14 0.0891(10) 0.0893(11) 0.1227(13) 0.0455(9) 0.0638(10) 0.0219(8) F15 0.1431(14) 0.0796(9) 0.0527(7) 0.0143(6) 0.0442(8) 0.0190(9) F16 0.0995(10) 0.0786(9) 0.0381(5) -0.0046(5) 0.0090(6) 0.0002(7) N1 0.0472(8) 0.0673(10) 0.0476(8) -0.0009(7) 0.0178(6) -0.0009(7) N2 0.0552(9) 0.0906(13) 0.0372(7) 0.0011(8) 0.0099(6) -0.0064(9) N3 0.0425(7) 0.0486(8) 0.0378(7) -0.0018(6) 0.0094(5) -0.0021(6) N4 0.0344(6) 0.0475(7) 0.0338(6) -0.0035(5) 0.0045(5) 0.0002(5) C1 0.0447(8) 0.0536(10) 0.0402(8) -0.0006(7) 0.0106(6) -0.0035(7) C2 0.0805(16) 0.138(3) 0.0392(10) -0.0042(13) 0.0208(10) -0.0089(16) C3 0.0702(14) 0.119(2) 0.0511(11) -0.0013(12) 0.0294(10) -0.0017(14) C4 0.0394(8) 0.0641(12) 0.0649(11) -0.0031(9) 0.0167(8) -0.0012(8) C5 0.0517(11) 0.0659(13) 0.0830(15) -0.0094(11) 0.0147(10) -0.0059(9) C6 0.0503(11) 0.0724(14) 0.0750(14) 0.0031(11) 0.0108(10) 0.0112(10) C7 0.0521(12) 0.0991(19) 0.0943(18) -0.0117(15) 0.0336(12) -0.0047(12) C8 0.0535(11) 0.1013(18) 0.0444(10) 0.0103(11) -0.0028(8) -0.0071(11) C9 0.089(2) 0.225(5) 0.0450(13) 0.0157(19) -0.0118(12) -0.021(2) C10 0.0708(15) 0.0842(18) 0.0968(19) 0.0325(15) -0.0034(13) 0.0050(13) C11 0.0560(11) 0.0749(14) 0.0512(10) -0.0080(9) 0.0023(8) -0.0102(10) C12 0.0517(9) 0.0502(10) 0.0421(8) -0.0066(7) 0.0117(7) -0.0005(7) C13 0.0425(8) 0.0728(12) 0.0361(8) -0.0104(8) 0.0031(6) 0.0101(8) C14 0.0474(10) 0.0912(17) 0.0535(11) -0.0172(11) 0.0015(8) -0.0045(10) C15 0.0512(12) 0.139(3) 0.0834(17) -0.0325(18) -0.0062(12) -0.0128(15) C16 0.0471(12) 0.175(4) 0.0804(18) -0.034(2) -0.0199(12) 0.0180(18) C17 0.0620(14) 0.145(3) 0.0502(12) -0.0155(14) -0.0079(10) 0.0472(17) C18 0.0578(11) 0.0894(17) 0.0437(9) -0.0115(10) 0.0029(8) 0.0265(11) C19 0.0388(7) 0.0464(9) 0.0379(7) -0.0037(6) 0.0071(6) 0.0009(6) C20 0.0392(8) 0.0565(10) 0.0429(8) -0.0098(7) 0.0039(6) 0.0002(7) C21 0.0393(8) 0.0595(11) 0.0521(10) -0.0022(8) 0.0010(7) 0.0062(7) C22 0.0511(9) 0.0480(10) 0.0584(10) -0.0018(8) 0.0111(8) 0.0118(8) C23 0.0619(11) 0.0488(10) 0.0424(9) -0.0073(7) 0.0072(8) 0.0082(8) C24 0.0492(9) 0.0520(10) 0.0377(8) -0.0026(7) 0.0027(7) 0.0063(7) C25 0.0504(9) 0.0481(9) 0.0438(8) 0.0008(7) 0.0144(7) 0.0102(7) C26 0.0507(10) 0.0658(12) 0.0543(10) 0.0060(9) 0.0157(8) 0.0051(9) C27 0.0508(11) 0.0642(13) 0.0855(15) 0.0102(11) 0.0221(10) 0.0031(9) C28 0.0741(14) 0.0564(12) 0.0782(14) 0.0210(10) 0.0422(12) 0.0209(10) C29 0.0876(15) 0.0543(11) 0.0522(11) 0.0108(9) 0.0322(10) 0.0237(11) C30 0.0717(12) 0.0484(10) 0.0449(9) 0.0009(7) 0.0206(9) 0.0144(9) B1 0.0394(8) 0.0491(10) 0.0336(8) -0.0044(7) 0.0049(6) 0.0045(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' F F 0.0171 0.0103 '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 C1 N1 C3 108.55(17) . . ? C1 N1 C4 127.67(15) . . ? C3 N1 C4 123.59(17) . . ? C1 N2 C2 108.54(18) . . ? C1 N2 C8 127.50(16) . . ? C2 N2 C8 123.60(18) . . ? N4 N3 C1 117.60(14) . . ? C12 N4 N3 125.34(14) . . ? C12 N4 B1 119.71(14) . . ? N3 N4 B1 114.18(13) . . ? N2 C1 N1 106.33(15) . . ? N2 C1 N3 126.79(16) . . ? N1 C1 N3 125.94(16) . . ? C3 C2 N2 108.3(2) . . ? C3 C2 H2 125.8 . . ? N2 C2 H2 125.8 . . ? C2 C3 N1 108.26(19) . . ? C2 C3 H3 125.9 . . ? N1 C3 H3 125.9 . . ? N1 C4 C6 108.46(17) . . ? N1 C4 C5 107.98(16) . . ? C6 C4 C5 113.5(2) . . ? N1 C4 C7 109.33(18) . . ? C6 C4 C7 108.96(19) . . ? C5 C4 C7 108.54(18) . . ? 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 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C11 C8 N2 109.02(19) . . ? C11 C8 C10 114.1(2) . . ? N2 C8 C10 106.74(19) . . ? C11 C8 C9 108.4(2) . . ? N2 C8 C9 109.1(2) . . ? C10 C8 C9 109.5(3) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 H11A 109.5 . . ? C8 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C8 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N4 C12 H12A 120.0 . . ? N4 C12 H12B 120.0 . . ? H12A C12 H12B 120.0 . . ? C14 C13 C18 113.50(19) . . ? C14 C13 B1 124.69(18) . . ? C18 C13 B1 121.70(19) . . ? F1 C14 C13 121.01(18) . . ? F1 C14 C15 115.2(2) . . ? C13 C14 C15 123.8(3) . . ? F2 C15 C16 120.8(3) . . ? F2 C15 C14 120.2(3) . . ? C16 C15 C14 119.0(3) . . ? F3 C16 C17 120.2(4) . . ? F3 C16 C15 120.1(4) . . ? C17 C16 C15 119.6(2) . . ? F4 C17 C16 110.8(9) . . ? F4 C17 C18 129.3(9) . . ? C16 C17 C18 119.8(3) . . ? C16 C17 F4' 127.4(7) . . ? C18 C17 F4' 112.8(7) . . ? F5 C18 C17 115.6(2) . . ? F5 C18 C13 120.12(19) . . ? C17 C18 C13 124.3(3) . . ? C20 C19 C24 112.83(15) . . ? C20 C19 B1 124.24(15) . . ? C24 C19 B1 121.77(14) . . ? F6 C20 C21 115.01(15) . . ? F6 C20 C19 120.31(16) . . ? C21 C20 C19 124.62(16) . . ? F7 C21 C22 119.63(17) . . ? F7 C21 C20 120.53(17) . . ? C22 C21 C20 119.83(17) . . ? F8 C22 C21 120.84(17) . . ? F8 C22 C23 120.71(17) . . ? C21 C22 C23 118.45(16) . . ? F9 C23 C22 119.81(16) . . ? F9 C23 C24 120.18(17) . . ? C22 C23 C24 120.01(16) . . ? F10 C24 C23 115.13(15) . . ? F10 C24 C19 120.65(15) . . ? C23 C24 C19 124.19(16) . . ? C26 C25 C30 112.97(17) . . ? C26 C25 B1 124.47(16) . . ? C30 C25 B1 121.18(17) . . ? F12 C26 C25 120.74(17) . . ? F12 C26 C27 114.6(2) . . ? C25 C26 C27 124.6(2) . . ? F13 C27 C28 120.9(2) . . ? F13 C27 C26 120.0(2) . . ? C28 C27 C26 119.2(2) . . ? F14 C28 C29 120.9(2) . . ? F14 C28 C27 120.1(3) . . ? C29 C28 C27 119.03(19) . . ? F15 C29 C28 119.4(2) . . ? F15 C29 C30 120.3(2) . . ? C28 C29 C30 120.3(2) . . ? F16 C30 C29 114.71(18) . . ? F16 C30 C25 121.36(18) . . ? C29 C30 C25 123.9(2) . . ? N4 B1 C13 101.07(12) . . ? N4 B1 C19 114.89(13) . . ? C13 B1 C19 114.57(15) . . ? N4 B1 C25 112.65(14) . . ? C13 B1 C25 113.53(15) . . ? C19 B1 C25 100.76(13) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C14 1.352(3) . ? F2 C15 1.334(4) . ? F3 C16 1.346(3) . ? F4 C17 1.226(15) . ? F4' C17 1.491(15) . ? F5 C18 1.356(3) . ? F6 C20 1.342(2) . ? F7 C21 1.346(2) . ? F8 C22 1.342(2) . ? F9 C23 1.349(2) . ? F10 C24 1.346(2) . ? F12 C26 1.355(3) . ? F13 C27 1.344(3) . ? F14 C28 1.349(2) . ? F15 C29 1.349(3) . ? F16 C30 1.341(3) . ? N1 C1 1.371(2) . ? N1 C3 1.376(3) . ? N1 C4 1.509(3) . ? N2 C1 1.367(2) . ? N2 C2 1.378(3) . ? N2 C8 1.514(3) . ? N3 N4 1.363(2) . ? N3 C1 1.387(2) . ? N4 C12 1.292(2) . ? N4 B1 1.643(2) . ? C2 C3 1.327(4) . ? C2 H2 0.9300 . ? C3 H3 0.9300 . ? C4 C6 1.515(3) . ? C4 C5 1.518(3) . ? C4 C7 1.536(3) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C11 1.514(3) . ? C8 C10 1.532(4) . ? C8 C9 1.534(3) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9300 . ? C12 H12B 0.9300 . ? C13 C14 1.384(3) . ? C13 C18 1.386(3) . ? C13 B1 1.648(3) . ? C14 C15 1.392(3) . ? C15 C16 1.379(5) . ? C16 C17 1.347(5) . ? C17 C18 1.380(3) . ? C19 C20 1.384(2) . ? C19 C24 1.398(2) . ? C19 B1 1.651(3) . ? C20 C21 1.383(3) . ? C21 C22 1.370(3) . ? C22 C23 1.375(3) . ? C23 C24 1.377(3) . ? C25 C26 1.384(3) . ? C25 C30 1.398(3) . ? C25 B1 1.667(3) . ? C26 C27 1.388(3) . ? C27 C28 1.377(4) . ? C28 C29 1.356(4) . ? C29 C30 1.381(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 N3 N4 C12 0.4(2) . . . . ? C1 N3 N4 B1 -169.46(13) . . . . ? C2 N2 C1 N1 -0.9(3) . . . . ? C8 N2 C1 N1 172.4(2) . . . . ? C2 N2 C1 N3 -170.2(2) . . . . ? C8 N2 C1 N3 3.0(3) . . . . ? C3 N1 C1 N2 0.8(2) . . . . ? C4 N1 C1 N2 -174.23(19) . . . . ? C3 N1 C1 N3 170.3(2) . . . . ? C4 N1 C1 N3 -4.8(3) . . . . ? N4 N3 C1 N2 -95.8(2) . . . . ? N4 N3 C1 N1 96.9(2) . . . . ? C1 N2 C2 C3 0.6(3) . . . . ? C8 N2 C2 C3 -173.0(3) . . . . ? N2 C2 C3 N1 -0.1(4) . . . . ? C1 N1 C3 C2 -0.5(3) . . . . ? C4 N1 C3 C2 174.8(2) . . . . ? C1 N1 C4 C6 -66.2(2) . . . . ? C3 N1 C4 C6 119.4(2) . . . . ? C1 N1 C4 C5 57.2(3) . . . . ? C3 N1 C4 C5 -117.2(2) . . . . ? C1 N1 C4 C7 175.1(2) . . . . ? C3 N1 C4 C7 0.7(3) . . . . ? C1 N2 C8 C11 63.1(3) . . . . ? C2 N2 C8 C11 -124.6(3) . . . . ? C1 N2 C8 C10 -60.6(3) . . . . ? C2 N2 C8 C10 111.7(3) . . . . ? C1 N2 C8 C9 -178.8(3) . . . . ? C2 N2 C8 C9 -6.5(4) . . . . ? C18 C13 C14 F1 -177.11(18) . . . . ? B1 C13 C14 F1 -0.9(3) . . . . ? C18 C13 C14 C15 1.8(3) . . . . ? B1 C13 C14 C15 178.0(2) . . . . ? F1 C14 C15 F2 -1.0(4) . . . . ? C13 C14 C15 F2 -180.0(2) . . . . ? F1 C14 C15 C16 178.1(2) . . . . ? C13 C14 C15 C16 -0.8(4) . . . . ? F2 C15 C16 F3 0.0(5) . . . . ? C14 C15 C16 F3 -179.1(3) . . . . ? F2 C15 C16 C17 178.6(3) . . . . ? C14 C15 C16 C17 -0.5(4) . . . . ? F3 C16 C17 F4 2.5(9) . . . . ? C15 C16 C17 F4 -176.1(9) . . . . ? F3 C16 C17 C18 179.3(2) . . . . ? C15 C16 C17 C18 0.7(4) . . . . ? F3 C16 C17 F4' -3.0(8) . . . . ? C15 C16 C17 F4' 178.4(7) . . . . ? F4 C17 C18 F5 -3.3(11) . . . . ? C16 C17 C18 F5 -179.5(2) . . . . ? F4' C17 C18 F5 2.5(6) . . . . ? F4 C17 C18 C13 176.6(10) . . . . ? C16 C17 C18 C13 0.4(4) . . . . ? F4' C17 C18 C13 -177.6(6) . . . . ? C14 C13 C18 F5 178.31(17) . . . . ? B1 C13 C18 F5 1.9(3) . . . . ? C14 C13 C18 C17 -1.6(3) . . . . ? B1 C13 C18 C17 -177.93(18) . . . . ? C24 C19 C20 F6 173.91(16) . . . . ? B1 C19 C20 F6 6.0(3) . . . . ? C24 C19 C20 C21 -3.0(3) . . . . ? B1 C19 C20 C21 -170.87(17) . . . . ? F6 C20 C21 F7 4.2(3) . . . . ? C19 C20 C21 F7 -178.76(18) . . . . ? F6 C20 C21 C22 -174.65(18) . . . . ? C19 C20 C21 C22 2.4(3) . . . . ? F7 C21 C22 F8 0.2(3) . . . . ? C20 C21 C22 F8 179.04(18) . . . . ? F7 C21 C22 C23 -179.87(18) . . . . ? C20 C21 C22 C23 -1.0(3) . . . . ? F8 C22 C23 F9 0.0(3) . . . . ? C21 C22 C23 F9 -179.88(18) . . . . ? F8 C22 C23 C24 -179.45(18) . . . . ? C21 C22 C23 C24 0.6(3) . . . . ? F9 C23 C24 F10 -3.3(3) . . . . ? C22 C23 C24 F10 176.21(18) . . . . ? F9 C23 C24 C19 179.00(18) . . . . ? C22 C23 C24 C19 -1.5(3) . . . . ? C20 C19 C24 F10 -175.05(16) . . . . ? B1 C19 C24 F10 -6.8(3) . . . . ? C20 C19 C24 C23 2.5(3) . . . . ? B1 C19 C24 C23 170.75(17) . . . . ? C30 C25 C26 F12 -179.37(18) . . . . ? B1 C25 C26 F12 -12.7(3) . . . . ? C30 C25 C26 C27 -0.4(3) . . . . ? B1 C25 C26 C27 166.29(19) . . . . ? F12 C26 C27 F13 -0.9(3) . . . . ? C25 C26 C27 F13 -180.0(2) . . . . ? F12 C26 C27 C28 178.58(19) . . . . ? C25 C26 C27 C28 -0.5(3) . . . . ? F13 C27 C28 F14 0.0(3) . . . . ? C26 C27 C28 F14 -179.51(19) . . . . ? F13 C27 C28 C29 -179.3(2) . . . . ? C26 C27 C28 C29 1.3(3) . . . . ? F14 C28 C29 F15 0.2(3) . . . . ? C27 C28 C29 F15 179.46(18) . . . . ? F14 C28 C29 C30 179.60(18) . . . . ? C27 C28 C29 C30 -1.2(3) . . . . ? F15 C29 C30 F16 0.3(3) . . . . ? C28 C29 C30 F16 -179.01(18) . . . . ? F15 C29 C30 C25 179.66(17) . . . . ? C28 C29 C30 C25 0.3(3) . . . . ? C26 C25 C30 F16 179.74(17) . . . . ? B1 C25 C30 F16 12.6(3) . . . . ? C26 C25 C30 C29 0.5(3) . . . . ? B1 C25 C30 C29 -166.69(17) . . . . ? C12 N4 B1 C13 -87.98(18) . . . . ? N3 N4 B1 C13 82.47(16) . . . . ? C12 N4 B1 C19 148.11(15) . . . . ? N3 N4 B1 C19 -41.43(18) . . . . ? C12 N4 B1 C25 33.5(2) . . . . ? N3 N4 B1 C25 -156.04(13) . . . . ? C14 C13 B1 N4 -94.60(19) . . . . ? C18 C13 B1 N4 81.35(19) . . . . ? C14 C13 B1 C19 29.5(2) . . . . ? C18 C13 B1 C19 -154.53(16) . . . . ? C14 C13 B1 C25 144.53(17) . . . . ? C18 C13 B1 C25 -39.5(2) . . . . ? C20 C19 B1 N4 -38.6(2) . . . . ? C24 C19 B1 N4 154.57(15) . . . . ? C20 C19 B1 C13 -155.01(16) . . . . ? C24 C19 B1 C13 38.2(2) . . . . ? C20 C19 B1 C25 82.74(19) . . . . ? C24 C19 B1 C25 -84.09(19) . . . . ? C26 C25 B1 N4 44.4(2) . . . . ? C30 C25 B1 N4 -149.97(15) . . . . ? C26 C25 B1 C13 158.53(17) . . . . ? C30 C25 B1 C13 -35.9(2) . . . . ? C26 C25 B1 C19 -78.5(2) . . . . ? C30 C25 B1 C19 87.12(18) . . . . ?