#------------------------------------------------------------------------------ #$Date: 2020-04-24 04:35:15 +0300 (Fri, 24 Apr 2020) $ #$Revision: 251125 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240395.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_7240395 loop_ _publ_author_name 'Teixeira, Ricardo G.' 'Marques, Fernanda' 'Robalo, M. Paula' 'Fontrodona, Xavier' 'Garcia, M. Helena' 'Geninatti Crich, Simonetta' 'Vi\~nas, Clara' 'Valente, Andreia' _publ_section_title ; Ruthenium carboranyl complexes with 2,2′-bipyridine derivatives for potential bimodal therapy application ; _journal_issue 28 _journal_name_full 'RSC Advances' _journal_page_first 16266 _journal_paper_doi 10.1039/D0RA01522A _journal_volume 10 _journal_year 2020 _chemical_formula_moiety 'C15 H23 B9 N2 O Ru' _chemical_formula_sum 'C15 H23 B9 N2 O Ru' _chemical_formula_weight 445.71 _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 mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-01-29 deposited with the CCDC. 2020-04-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 111.301(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.589(2) _cell_length_b 11.463(2) _cell_length_c 14.575(2) _cell_measurement_reflns_used 4574 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 28.08 _cell_measurement_theta_min 2.33 _cell_volume 1959.6(5) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_unetI/netI 0.0304 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.925 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 13262 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.925 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.363 _diffrn_reflns_theta_min 1.836 _exptl_absorpt_coefficient_mu 0.808 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.362576 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'sadabs v2.10 bruker 2001' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.511 _exptl_crystal_description plate _exptl_crystal_F_000 896 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.752 _refine_diff_density_min -0.533 _refine_diff_density_rms 0.075 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 4534 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0308 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.7638P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0745 _refine_ls_wR_factor_ref 0.0802 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3786 _reflns_number_total 4534 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra01522a2.cif _cod_data_source_block RuCB1 _cod_original_cell_volume 1959.7(6) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7240395 _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 ; rt_rucb_a.res created by SHELXL-2014/7 TITL rt_rucb_a.res in P2(1)/n REM Old TITL rt_rucb in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.080, Rweak 0.001, Alpha 0.029, Orientation as input REM Formula found by SHELXT: C13 B11 N3 Ru CELL 0.71073 12.5895 11.4633 14.5746 90.000 111.301 90.000 ZERR 4.000 0.0021 0.0020 0.0024 0.000 0.002 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H B N RU O UNIT 60 92 36 8 4 4 TEMP -80 L.S. 10 BOND $H conf acta LIST 6 FMAP 2 PLAN 20 WGHT 0.039100 0.763800 FVAR 0.32469 RU3 5 0.736087 0.243589 0.622418 11.00000 0.02282 0.02798 = 0.01806 -0.00082 0.00873 -0.00083 O28 6 0.961853 0.267948 0.788662 11.00000 0.03317 0.09455 = 0.03280 -0.00142 0.00355 -0.01217 N13 4 0.797164 0.134429 0.533860 11.00000 0.02263 0.02450 = 0.02047 0.00190 0.00907 0.00032 N24 4 0.784741 0.361016 0.534083 11.00000 0.02744 0.02831 = 0.02406 -0.00310 0.01229 -0.00229 C1 1 0.623465 0.114462 0.648101 11.00000 0.02577 0.03340 = 0.03925 -0.00086 0.01253 -0.00062 C2 1 0.555345 0.191481 0.547556 11.00000 0.02445 0.05445 = 0.02316 -0.00974 0.00855 0.00059 C14 1 0.805041 0.017212 0.540084 11.00000 0.02744 0.02778 = 0.02714 0.00612 0.01133 0.00105 AFIX 43 H14 2 0.787644 -0.020975 0.590754 11.00000 -1.20000 AFIX 0 C15 1 0.837246 -0.049388 0.476052 11.00000 0.02881 0.02238 = 0.03227 0.00176 0.00974 0.00011 AFIX 43 H15 2 0.841189 -0.131844 0.482999 11.00000 -1.20000 AFIX 0 C16 1 0.864027 0.003128 0.401332 11.00000 0.02378 0.02587 = 0.02699 -0.00208 0.00930 0.00007 C17 1 0.858961 0.124321 0.396734 11.00000 0.02474 0.02759 = 0.02356 0.00139 0.01073 -0.00109 AFIX 43 H17 2 0.878130 0.164030 0.347656 11.00000 -1.20000 AFIX 0 C18 1 0.826325 0.187512 0.462842 11.00000 0.01985 0.02438 = 0.02070 0.00130 0.00630 -0.00074 C19 1 0.822543 0.316480 0.465042 11.00000 0.02259 0.02340 = 0.02310 0.00034 0.00949 0.00111 C20 1 0.857108 0.387788 0.404509 11.00000 0.02626 0.02714 = 0.02588 0.00022 0.01156 0.00056 AFIX 43 H20 2 0.884095 0.354234 0.357475 11.00000 -1.20000 AFIX 0 C21 1 0.852433 0.508889 0.412366 11.00000 0.02657 0.02698 = 0.03331 0.00529 0.01184 0.00148 C22 1 0.813814 0.552096 0.483822 11.00000 0.03867 0.02176 = 0.04698 -0.00211 0.02045 -0.00099 AFIX 43 H00J 2 0.810218 0.633981 0.492302 11.00000 -1.20000 AFIX 0 C23 1 0.780862 0.477534 0.542182 11.00000 0.03935 0.02833 = 0.03841 -0.00674 0.02000 0.00064 AFIX 43 H23 2 0.754327 0.509483 0.590080 11.00000 -1.20000 AFIX 0 C25 1 0.897583 -0.067497 0.329617 11.00000 0.04014 0.02819 = 0.03638 -0.00522 0.02026 -0.00069 AFIX 137 H00B 2 0.963138 -0.116727 0.365634 11.00000 -1.50000 H25 2 0.918067 -0.015053 0.285567 11.00000 -1.50000 H00F 2 0.833480 -0.116884 0.290768 11.00000 -1.50000 AFIX 0 C26 1 0.887258 0.588564 0.346580 11.00000 0.04436 0.02627 = 0.05023 0.00865 0.02419 0.00041 AFIX 137 H00G 2 0.964369 0.618032 0.382304 11.00000 -1.50000 H00H 2 0.833939 0.654226 0.326281 11.00000 -1.50000 H00I 2 0.886214 0.545475 0.288183 11.00000 -1.50000 AFIX 0 C27 1 0.878222 0.257295 0.723102 11.00000 0.03018 0.04684 = 0.02531 -0.00222 0.01435 -0.00525 B4 3 0.682193 0.206034 0.748073 11.00000 0.02730 0.05293 = 0.02037 0.00286 0.01073 -0.00528 B5 3 0.550893 0.128771 0.727792 11.00000 0.03247 0.05217 = 0.03338 0.00428 0.01658 -0.00864 B6 3 0.473333 0.118172 0.601262 11.00000 0.02413 0.05091 = 0.04342 -0.01542 0.01300 -0.00906 B7 3 0.566682 0.335119 0.571892 11.00000 0.03683 0.03625 = 0.02761 0.00587 0.01846 0.01072 B8 3 0.644392 0.353372 0.699772 11.00000 0.04063 0.03507 = 0.03478 -0.01215 0.02378 -0.00862 B9 3 0.562251 0.278123 0.759481 11.00000 0.03122 0.05979 = 0.02549 -0.00955 0.01656 -0.01188 B10 3 0.434940 0.224031 0.669793 11.00000 0.02896 0.05985 = 0.02700 -0.01017 0.01278 -0.00699 B11 3 0.437398 0.257873 0.552759 11.00000 0.02793 0.06619 = 0.02679 -0.00467 0.01126 0.01123 B12 3 0.491114 0.358847 0.649907 11.00000 0.04043 0.04395 = 0.04103 -0.00338 0.02468 0.00703 H1 2 0.648662 0.029142 0.641215 11.00000 0.04541 H2 2 0.552812 0.164744 0.487705 11.00000 0.03663 H4 2 0.749927 0.174827 0.813784 11.00000 0.03279 H5 2 0.550835 0.057356 0.772668 11.00000 0.04659 H6 2 0.429965 0.036388 0.566252 11.00000 0.04836 H7 2 0.566341 0.389048 0.520781 11.00000 0.04384 H8 2 0.685019 0.430078 0.732210 11.00000 0.04682 H9 2 0.563188 0.306163 0.833863 11.00000 0.04079 H10 2 0.343613 0.218340 0.676034 11.00000 0.03724 H11 2 0.365915 0.268887 0.484734 11.00000 0.04034 H12 2 0.449932 0.439171 0.649057 11.00000 0.03269 HKLF 4 REM rt_rucb_a.res in P2(1)/n REM R1 = 0.0308 for 3786 Fo > 4sig(Fo) and 0.0389 for all 4534 data REM 299 parameters refined using 0 restraints END WGHT 0.0390 0.7605 REM Highest difference peak 0.752, deepest hole -0.533, 1-sigma level 0.075 Q1 1 0.7090 0.3031 0.6275 11.00000 0.05 0.75 Q2 1 0.7593 0.3069 0.6171 11.00000 0.05 0.60 Q3 1 0.8255 0.2480 0.4612 11.00000 0.05 0.53 Q4 1 0.7728 0.1635 0.6181 11.00000 0.05 0.44 Q5 1 0.7047 0.1821 0.6269 11.00000 0.05 0.44 Q6 1 0.7988 0.4206 0.5387 11.00000 0.05 0.43 Q7 1 0.8600 0.4461 0.4062 11.00000 0.05 0.42 Q8 1 0.8524 0.0622 0.3995 11.00000 0.05 0.37 Q9 1 0.8045 0.0774 0.5365 11.00000 0.05 0.37 Q10 1 0.6230 0.3431 0.6308 11.00000 0.05 0.35 Q11 1 0.8220 0.1587 0.4162 11.00000 0.05 0.33 Q12 1 0.8173 0.1645 0.4998 11.00000 0.05 0.32 Q13 1 0.5808 0.2578 0.5309 11.00000 0.05 0.32 Q14 1 0.5438 0.3423 0.6029 11.00000 0.05 0.31 Q15 1 0.8441 0.5282 0.4597 11.00000 0.05 0.31 Q16 1 0.8149 0.3334 0.5056 11.00000 0.05 0.31 Q17 1 0.9437 0.2049 0.7931 11.00000 0.05 0.30 Q18 1 0.8322 -0.0130 0.4354 11.00000 0.05 0.30 Q19 1 0.5662 0.2817 0.5607 11.00000 0.05 0.30 Q20 1 0.4765 0.1557 0.6628 11.00000 0.05 0.30 ; _shelx_res_checksum 30550 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 Ru3 Ru 0.73609(2) 0.24359(2) 0.62242(2) 0.02259(8) Uani 1 1 d . . . . . O28 O 0.96185(16) 0.26795(19) 0.78866(15) 0.0559(6) Uani 1 1 d . . . . . N13 N 0.79716(14) 0.13443(16) 0.53386(12) 0.0222(4) Uani 1 1 d . . . . . N24 N 0.78474(14) 0.36102(16) 0.53408(13) 0.0258(4) Uani 1 1 d . . . . . C1 C 0.62346(18) 0.1145(2) 0.64810(18) 0.0326(5) Uani 1 1 d . . . . . C2 C 0.55535(19) 0.1915(3) 0.54756(17) 0.0340(6) Uani 1 1 d . . . . . C14 C 0.80504(17) 0.0172(2) 0.54008(16) 0.0271(5) Uani 1 1 d . . . . . H14 H 0.7876 -0.0210 0.5908 0.032 Uiso 1 1 calc R U . . . C15 C 0.83725(17) -0.0494(2) 0.47605(16) 0.0282(5) Uani 1 1 d . . . . . H15 H 0.8412 -0.1318 0.4830 0.034 Uiso 1 1 calc R U . . . C16 C 0.86403(17) 0.00313(19) 0.40133(15) 0.0255(4) Uani 1 1 d . . . . . C17 C 0.85896(17) 0.12432(19) 0.39673(15) 0.0247(4) Uani 1 1 d . . . . . H17 H 0.8781 0.1640 0.3477 0.030 Uiso 1 1 calc R U . . . C18 C 0.82633(16) 0.18751(18) 0.46284(14) 0.0219(4) Uani 1 1 d . . . . . C19 C 0.82254(16) 0.31648(18) 0.46504(15) 0.0227(4) Uani 1 1 d . . . . . C20 C 0.85711(17) 0.38779(19) 0.40451(15) 0.0258(4) Uani 1 1 d . . . . . H20 H 0.8841 0.3542 0.3575 0.031 Uiso 1 1 calc R U . . . C21 C 0.85243(18) 0.5089(2) 0.41237(17) 0.0287(5) Uani 1 1 d . . . . . C22 C 0.81381(19) 0.5521(2) 0.48382(18) 0.0344(5) Uani 1 1 d . . . . . H00J H 0.8102 0.6340 0.4923 0.041 Uiso 1 1 calc R U . . . C23 C 0.7809(2) 0.4775(2) 0.54218(18) 0.0337(5) Uani 1 1 d . . . . . H23 H 0.7543 0.5095 0.5901 0.040 Uiso 1 1 calc R U . . . C25 C 0.8976(2) -0.0675(2) 0.32962(17) 0.0331(5) Uani 1 1 d . . . . . H00B H 0.9631 -0.1167 0.3656 0.050 Uiso 1 1 calc R U . . . H25 H 0.9181 -0.0151 0.2856 0.050 Uiso 1 1 calc R U . . . H00F H 0.8335 -0.1169 0.2908 0.050 Uiso 1 1 calc R U . . . C26 C 0.8873(2) 0.5886(2) 0.34658(19) 0.0383(6) Uani 1 1 d . . . . . H00G H 0.9644 0.6180 0.3823 0.057 Uiso 1 1 calc R U . . . H00H H 0.8339 0.6542 0.3263 0.057 Uiso 1 1 calc R U . . . H00I H 0.8862 0.5455 0.2882 0.057 Uiso 1 1 calc R U . . . C27 C 0.8782(2) 0.2573(2) 0.72310(18) 0.0329(6) Uani 1 1 d . . . . . B4 B 0.6822(2) 0.2060(3) 0.74807(19) 0.0330(6) Uani 1 1 d . . . . . B5 B 0.5509(2) 0.1288(3) 0.7278(2) 0.0381(7) Uani 1 1 d . . . . . B6 B 0.4733(2) 0.1182(3) 0.6013(2) 0.0393(7) Uani 1 1 d . . . . . B7 B 0.5667(2) 0.3351(3) 0.57189(19) 0.0317(6) Uani 1 1 d . . . . . B8 B 0.6444(2) 0.3534(3) 0.6998(2) 0.0340(6) Uani 1 1 d . . . . . B9 B 0.5623(2) 0.2781(3) 0.7595(2) 0.0371(7) Uani 1 1 d . . . . . B10 B 0.4349(2) 0.2240(3) 0.6698(2) 0.0379(7) Uani 1 1 d . . . . . B11 B 0.4374(2) 0.2579(3) 0.5528(2) 0.0399(8) Uani 1 1 d . . . . . B12 B 0.4911(2) 0.3588(3) 0.6499(2) 0.0390(7) Uani 1 1 d . . . . . H1 H 0.649(2) 0.029(2) 0.6412(18) 0.045(7) Uiso 1 1 d . . . . . H2 H 0.553(2) 0.165(2) 0.4877(18) 0.037(7) Uiso 1 1 d . . . . . H4 H 0.7499(19) 0.175(2) 0.8138(16) 0.033(6) Uiso 1 1 d . . . . . H5 H 0.551(2) 0.057(2) 0.7727(18) 0.047(7) Uiso 1 1 d . . . . . H6 H 0.430(2) 0.036(2) 0.5663(17) 0.048(8) Uiso 1 1 d . . . . . H7 H 0.566(2) 0.389(2) 0.5208(19) 0.044(7) Uiso 1 1 d . . . . . H8 H 0.685(2) 0.430(2) 0.7322(18) 0.047(7) Uiso 1 1 d . . . . . H9 H 0.5632(19) 0.306(2) 0.8339(18) 0.041(7) Uiso 1 1 d . . . . . H10 H 0.344(2) 0.218(2) 0.6760(19) 0.037(7) Uiso 1 1 d . . . . . H11 H 0.366(2) 0.269(2) 0.485(2) 0.040(8) Uiso 1 1 d . . . . . H12 H 0.4499(18) 0.439(2) 0.6491(16) 0.033(6) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru3 0.02282(11) 0.02798(12) 0.01806(11) -0.00082(7) 0.00873(7) -0.00083(7) O28 0.0332(10) 0.0946(18) 0.0328(11) -0.0014(10) 0.0035(8) -0.0122(10) N13 0.0226(8) 0.0245(9) 0.0205(8) 0.0019(7) 0.0091(7) 0.0003(7) N24 0.0274(9) 0.0283(10) 0.0241(9) -0.0031(8) 0.0123(7) -0.0023(8) C1 0.0258(11) 0.0334(13) 0.0392(13) -0.0009(11) 0.0125(10) -0.0006(10) C2 0.0245(11) 0.0544(17) 0.0232(12) -0.0097(11) 0.0085(9) 0.0006(11) C14 0.0274(10) 0.0278(11) 0.0271(11) 0.0061(9) 0.0113(9) 0.0011(9) C15 0.0288(11) 0.0224(11) 0.0323(12) 0.0018(9) 0.0097(9) 0.0001(9) C16 0.0238(9) 0.0259(11) 0.0270(11) -0.0021(9) 0.0093(8) 0.0001(9) C17 0.0247(10) 0.0276(11) 0.0236(10) 0.0014(9) 0.0107(8) -0.0011(9) C18 0.0198(9) 0.0244(11) 0.0207(10) 0.0013(8) 0.0063(8) -0.0007(8) C19 0.0226(10) 0.0234(11) 0.0231(10) 0.0003(8) 0.0095(8) 0.0011(8) C20 0.0263(10) 0.0271(11) 0.0259(11) 0.0002(9) 0.0116(9) 0.0006(9) C21 0.0266(10) 0.0270(12) 0.0333(12) 0.0053(10) 0.0118(9) 0.0015(9) C22 0.0387(12) 0.0218(11) 0.0470(14) -0.0021(10) 0.0205(11) -0.0010(10) C23 0.0393(12) 0.0283(12) 0.0384(13) -0.0067(10) 0.0200(11) 0.0006(10) C25 0.0401(12) 0.0282(12) 0.0364(13) -0.0052(10) 0.0203(11) -0.0007(10) C26 0.0444(14) 0.0263(12) 0.0502(15) 0.0086(11) 0.0242(12) 0.0004(11) C27 0.0302(12) 0.0468(16) 0.0253(12) -0.0022(10) 0.0144(10) -0.0053(10) B4 0.0273(12) 0.0529(17) 0.0204(12) 0.0029(12) 0.0107(10) -0.0053(12) B5 0.0325(14) 0.0522(19) 0.0334(15) 0.0043(14) 0.0166(12) -0.0086(13) B6 0.0241(12) 0.0509(18) 0.0434(16) -0.0154(14) 0.0130(12) -0.0091(13) B7 0.0368(14) 0.0363(15) 0.0276(13) 0.0059(12) 0.0185(11) 0.0107(12) B8 0.0406(14) 0.0351(15) 0.0348(14) -0.0122(12) 0.0238(12) -0.0086(12) B9 0.0312(13) 0.0598(19) 0.0255(14) -0.0095(13) 0.0166(11) -0.0119(13) B10 0.0290(13) 0.060(2) 0.0270(14) -0.0102(13) 0.0128(11) -0.0070(13) B11 0.0279(13) 0.066(2) 0.0268(14) -0.0047(13) 0.0113(11) 0.0112(13) B12 0.0404(15) 0.0439(18) 0.0410(16) -0.0034(14) 0.0247(13) 0.0070(13) 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C27 Ru3 N24 91.04(9) . . ? C27 Ru3 N13 94.12(9) . . ? N24 Ru3 N13 75.85(8) . . ? C27 Ru3 C1 114.93(10) . . ? N24 Ru3 C1 153.49(8) . . ? N13 Ru3 C1 96.07(8) . . ? C27 Ru3 B4 81.96(10) . . ? N24 Ru3 B4 151.19(10) . . ? N13 Ru3 B4 132.30(10) . . ? C1 Ru3 B4 46.39(10) . . ? C27 Ru3 C2 158.44(10) . . ? N24 Ru3 C2 110.26(8) . . ? N13 Ru3 C2 94.32(8) . . ? C1 Ru3 C2 44.34(9) . . ? B4 Ru3 C2 77.68(9) . . ? C27 Ru3 B7 138.09(10) . . ? N24 Ru3 B7 87.32(9) . . ? N13 Ru3 B7 125.72(8) . . ? C1 Ru3 B7 76.92(10) . . ? B4 Ru3 B7 79.77(10) . . ? C2 Ru3 B7 44.18(11) . . ? C27 Ru3 B8 94.50(10) . . ? N24 Ru3 B8 105.28(9) . . ? N13 Ru3 B8 171.28(8) . . ? C1 Ru3 B8 79.07(10) . . ? B4 Ru3 B8 48.07(11) . . ? C2 Ru3 B8 77.13(10) . . ? B7 Ru3 B8 46.31(10) . . ? C14 N13 C18 117.60(18) . . ? C14 N13 Ru3 125.33(14) . . ? C18 N13 Ru3 117.02(14) . . ? C23 N24 C19 118.18(19) . . ? C23 N24 Ru3 123.71(15) . . ? C19 N24 Ru3 118.11(14) . . ? C2 C1 B5 108.28(18) . . ? C2 C1 B4 110.3(2) . . ? B5 C1 B4 62.88(16) . . ? C2 C1 B6 60.46(16) . . ? B5 C1 B6 60.19(15) . . ? B4 C1 B6 112.47(19) . . ? C2 C1 Ru3 69.24(12) . . ? B5 C1 Ru3 126.06(17) . . ? B4 C1 Ru3 68.02(12) . . ? B6 C1 Ru3 126.29(17) . . ? C2 C1 H1 119.4(14) . . ? B5 C1 H1 114.0(14) . . ? B4 C1 H1 126.7(14) . . ? B6 C1 H1 107.8(14) . . ? Ru3 C1 H1 112.4(14) . . ? C1 C2 B7 111.00(17) . . ? C1 C2 B11 112.33(19) . . ? B7 C2 B11 63.82(17) . . ? C1 C2 B6 62.74(16) . . ? B7 C2 B6 113.64(18) . . ? B11 C2 B6 61.29(17) . . ? C1 C2 Ru3 66.42(11) . . ? B7 C2 Ru3 68.83(12) . . ? B11 C2 Ru3 128.02(18) . . ? B6 C2 Ru3 125.76(16) . . ? C1 C2 H2 119.5(16) . . ? B7 C2 H2 120.1(17) . . ? B11 C2 H2 117.8(15) . . ? B6 C2 H2 116.8(16) . . ? Ru3 C2 H2 103.5(15) . . ? N13 C14 C15 122.7(2) . . ? N13 C14 H14 118.7 . . ? C15 C14 H14 118.7 . . ? C14 C15 C16 120.4(2) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C15 C16 C17 116.8(2) . . ? C15 C16 C25 121.5(2) . . ? C17 C16 C25 121.7(2) . . ? C18 C17 C16 120.7(2) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? N13 C18 C17 121.77(19) . . ? N13 C18 C19 114.23(17) . . ? C17 C18 C19 123.98(18) . . ? N24 C19 C20 121.73(19) . . ? N24 C19 C18 114.45(17) . . ? C20 C19 C18 123.80(17) . . ? C19 C20 C21 120.2(2) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C22 C21 C20 116.9(2) . . ? C22 C21 C26 121.6(2) . . ? C20 C21 C26 121.5(2) . . ? C23 C22 C21 120.6(2) . . ? C23 C22 H00J 119.7 . . ? C21 C22 H00J 119.7 . . ? N24 C23 C22 122.4(2) . . ? N24 C23 H23 118.8 . . ? C22 C23 H23 118.8 . . ? C16 C25 H00B 109.5 . . ? C16 C25 H25 109.5 . . ? H00B C25 H25 109.5 . . ? C16 C25 H00F 109.5 . . ? H00B C25 H00F 109.5 . . ? H25 C25 H00F 109.5 . . ? C21 C26 H00G 109.5 . . ? C21 C26 H00H 109.5 . . ? H00G C26 H00H 109.5 . . ? C21 C26 H00I 109.5 . . ? H00G C26 H00I 109.5 . . ? H00H C26 H00I 109.5 . . ? O28 C27 Ru3 175.6(2) . . ? C1 B4 B9 104.05(18) . . ? C1 B4 B5 58.50(15) . . ? B9 B4 B5 59.02(16) . . ? C1 B4 B8 105.37(18) . . ? B9 B4 B8 59.71(17) . . ? B5 B4 B8 107.24(19) . . ? C1 B4 Ru3 65.59(12) . . ? B9 B4 Ru3 120.79(18) . . ? B5 B4 Ru3 119.88(16) . . ? B8 B4 Ru3 67.44(12) . . ? C1 B4 H4 120.1(13) . . ? B9 B4 H4 119.4(12) . . ? B5 B4 H4 111.2(13) . . ? B8 B4 H4 131.0(13) . . ? Ru3 B4 H4 114.5(12) . . ? C1 B5 B6 60.89(15) . . ? C1 B5 B9 104.82(19) . . ? B6 B5 B9 107.7(2) . . ? C1 B5 B10 106.4(2) . . ? B6 B5 B10 59.50(17) . . ? B9 B5 B10 60.11(17) . . ? C1 B5 B4 58.61(14) . . ? B6 B5 B4 109.54(19) . . ? B9 B5 B4 59.89(17) . . ? B10 B5 B4 108.8(2) . . ? C1 B5 H5 117.8(14) . . ? B6 B5 H5 118.5(14) . . ? B9 B5 H5 127.8(14) . . ? B10 B5 H5 126.3(14) . . ? B4 B5 H5 119.3(14) . . ? C2 B6 B11 58.53(17) . . ? C2 B6 B10 104.9(2) . . ? B11 B6 B10 60.58(18) . . ? C2 B6 B5 104.34(18) . . ? B11 B6 B5 109.1(2) . . ? B10 B6 B5 60.90(17) . . ? C2 B6 C1 56.80(14) . . ? B11 B6 C1 105.3(2) . . ? B10 B6 C1 106.01(19) . . ? B5 B6 C1 58.92(15) . . ? C2 B6 H6 118.6(13) . . ? B11 B6 H6 125.3(13) . . ? B10 B6 H6 131.0(13) . . ? B5 B6 H6 122.4(13) . . ? C1 B6 H6 115.9(13) . . ? C2 B7 B12 105.4(2) . . ? C2 B7 B8 108.03(19) . . ? B12 B7 B8 61.40(16) . . ? C2 B7 B11 58.50(15) . . ? B12 B7 B11 59.85(16) . . ? B8 B7 B11 110.3(2) . . ? C2 B7 Ru3 67.00(11) . . ? B12 B7 Ru3 122.36(17) . . ? B8 B7 Ru3 67.39(13) . . ? B11 B7 Ru3 121.53(18) . . ? C2 B7 H7 119.2(16) . . ? B12 B7 H7 123.4(15) . . ? B8 B7 H7 125.5(15) . . ? B11 B7 H7 116.7(15) . . ? Ru3 B7 H7 106.8(15) . . ? B7 B8 B9 104.92(19) . . ? B7 B8 B12 58.58(15) . . ? B9 B8 B12 59.37(16) . . ? B7 B8 B4 105.25(19) . . ? B9 B8 B4 58.93(16) . . ? B12 B8 B4 106.21(19) . . ? B7 B8 Ru3 66.30(12) . . ? B9 B8 Ru3 117.49(18) . . ? B12 B8 Ru3 118.95(17) . . ? B4 B8 Ru3 64.49(12) . . ? B7 B8 H8 124.7(14) . . ? B9 B8 H8 117.4(14) . . ? B12 B8 H8 115.6(14) . . ? B4 B8 H8 126.2(14) . . ? Ru3 B8 H8 116.1(14) . . ? B5 B9 B10 60.14(17) . . ? B5 B9 B12 107.6(2) . . ? B10 B9 B12 59.65(18) . . ? B5 B9 B4 61.09(17) . . ? B10 B9 B4 109.8(2) . . ? B12 B9 B4 108.94(19) . . ? B5 B9 B8 110.20(19) . . ? B10 B9 B8 109.7(2) . . ? B12 B9 B8 60.41(17) . . ? B4 B9 B8 61.36(16) . . ? B5 B9 H9 120.0(14) . . ? B10 B9 H9 120.0(12) . . ? B12 B9 H9 122.7(13) . . ? B4 B9 H9 120.6(12) . . ? B8 B9 H9 121.5(13) . . ? B6 B10 B11 59.57(17) . . ? B6 B10 B12 107.7(2) . . ? B11 B10 B12 59.96(18) . . ? B6 B10 B9 107.5(2) . . ? B11 B10 B9 107.9(2) . . ? B12 B10 B9 60.41(17) . . ? B6 B10 B5 59.60(17) . . ? B11 B10 B5 107.3(2) . . ? B12 B10 B5 107.9(2) . . ? B9 B10 B5 59.75(17) . . ? B6 B10 H10 118.8(13) . . ? B11 B10 H10 116.4(13) . . ? B12 B10 H10 121.1(12) . . ? B9 B10 H10 127.2(13) . . ? B5 B10 H10 125.6(13) . . ? C2 B11 B6 60.19(17) . . ? C2 B11 B10 105.6(2) . . ? B6 B11 B10 59.85(18) . . ? C2 B11 B12 104.1(2) . . ? B6 B11 B12 108.1(2) . . ? B10 B11 B12 60.20(17) . . ? C2 B11 B7 57.68(16) . . ? B6 B11 B7 107.8(2) . . ? B10 B11 B7 107.1(2) . . ? B12 B11 B7 59.09(16) . . ? C2 B11 H11 117.7(15) . . ? B6 B11 H11 119.2(13) . . ? B10 B11 H11 127.9(15) . . ? B12 B11 H11 127.7(13) . . ? B7 B11 H11 119.7(14) . . ? B7 B12 B11 61.06(17) . . ? B7 B12 B10 108.4(2) . . ? B11 B12 B10 59.85(18) . . ? B7 B12 B9 106.7(2) . . ? B11 B12 B9 107.5(2) . . ? B10 B12 B9 59.94(17) . . ? B7 B12 B8 60.01(15) . . ? B11 B12 B8 110.1(2) . . ? B10 B12 B8 109.7(2) . . ? B9 B12 B8 60.22(16) . . ? B7 B12 H12 120.6(13) . . ? B11 B12 H12 121.4(12) . . ? B10 B12 H12 122.8(12) . . ? B9 B12 H12 123.3(12) . . ? B8 B12 H12 119.1(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 Ru3 C27 1.863(2) . ? Ru3 N24 2.1018(18) . ? Ru3 N13 2.1317(17) . ? Ru3 C1 2.174(2) . ? Ru3 B4 2.214(3) . ? Ru3 C2 2.218(2) . ? Ru3 B7 2.247(3) . ? Ru3 B8 2.266(3) . ? O28 C27 1.143(3) . ? N13 C14 1.348(3) . ? N13 C18 1.361(3) . ? N24 C23 1.343(3) . ? N24 C19 1.359(3) . ? C1 C2 1.658(3) . ? C1 B5 1.727(4) . ? C1 B4 1.729(4) . ? C1 B6 1.761(3) . ? C1 H1 1.04(3) . ? C2 B7 1.679(4) . ? C2 B11 1.695(4) . ? C2 B6 1.724(4) . ? C2 H2 0.91(2) . ? C14 C15 1.376(3) . ? C14 H14 0.9500 . ? C15 C16 1.389(3) . ? C15 H15 0.9500 . ? C16 C17 1.391(3) . ? C16 C25 1.499(3) . ? C17 C18 1.382(3) . ? C17 H17 0.9500 . ? C18 C19 1.480(3) . ? C19 C20 1.384(3) . ? C20 C21 1.396(3) . ? C20 H20 0.9500 . ? C21 C22 1.391(3) . ? C21 C26 1.500(3) . ? C22 C23 1.372(3) . ? C22 H00J 0.9500 . ? C23 H23 0.9500 . ? C25 H00B 0.9800 . ? C25 H25 0.9800 . ? C25 H00F 0.9800 . ? C26 H00G 0.9800 . ? C26 H00H 0.9800 . ? C26 H00I 0.9800 . ? B4 B9 1.781(4) . ? B4 B5 1.803(4) . ? B4 B8 1.825(4) . ? B4 H4 1.09(2) . ? B5 B6 1.749(4) . ? B5 B9 1.765(4) . ? B5 B10 1.772(4) . ? B5 H5 1.05(3) . ? B6 B11 1.743(5) . ? B6 B10 1.748(4) . ? B6 H6 1.11(3) . ? B7 B12 1.749(4) . ? B7 B8 1.775(4) . ? B7 B11 1.784(4) . ? B7 H7 0.97(3) . ? B8 B9 1.796(4) . ? B8 B12 1.799(4) . ? B8 H8 1.04(3) . ? B9 B10 1.772(4) . ? B9 B12 1.780(4) . ? B9 H9 1.13(2) . ? B10 B11 1.760(4) . ? B10 B12 1.767(5) . ? B10 H10 1.19(3) . ? B11 B12 1.762(4) . ? B11 H11 1.08(3) . ? B12 H12 1.05(2) . ? 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 B5 C1 C2 B7 68.7(2) . . . . ? B4 C1 C2 B7 1.6(2) . . . . ? B6 C1 C2 B7 106.6(2) . . . . ? Ru3 C1 C2 B7 -53.86(14) . . . . ? B5 C1 C2 B11 -0.7(3) . . . . ? B4 C1 C2 B11 -67.7(2) . . . . ? B6 C1 C2 B11 37.3(2) . . . . ? Ru3 C1 C2 B11 -123.2(2) . . . . ? B5 C1 C2 B6 -37.91(19) . . . . ? B4 C1 C2 B6 -105.0(2) . . . . ? Ru3 C1 C2 B6 -160.44(16) . . . . ? B5 C1 C2 Ru3 122.53(18) . . . . ? B4 C1 C2 Ru3 55.46(14) . . . . ? B6 C1 C2 Ru3 160.44(16) . . . . ? C18 N13 C14 C15 -2.2(3) . . . . ? Ru3 N13 C14 C15 175.07(15) . . . . ? N13 C14 C15 C16 0.4(3) . . . . ? C14 C15 C16 C17 1.4(3) . . . . ? C14 C15 C16 C25 -179.0(2) . . . . ? C15 C16 C17 C18 -1.3(3) . . . . ? C25 C16 C17 C18 179.13(19) . . . . ? C14 N13 C18 C17 2.3(3) . . . . ? Ru3 N13 C18 C17 -175.21(14) . . . . ? C14 N13 C18 C19 -176.22(16) . . . . ? Ru3 N13 C18 C19 6.2(2) . . . . ? C16 C17 C18 N13 -0.6(3) . . . . ? C16 C17 C18 C19 177.83(18) . . . . ? C23 N24 C19 C20 0.4(3) . . . . ? Ru3 N24 C19 C20 -179.43(15) . . . . ? C23 N24 C19 C18 178.72(18) . . . . ? Ru3 N24 C19 C18 -1.1(2) . . . . ? N13 C18 C19 N24 -3.4(2) . . . . ? C17 C18 C19 N24 178.13(19) . . . . ? N13 C18 C19 C20 174.92(19) . . . . ? C17 C18 C19 C20 -3.6(3) . . . . ? N24 C19 C20 C21 -0.8(3) . . . . ? C18 C19 C20 C21 -178.99(18) . . . . ? C19 C20 C21 C22 1.0(3) . . . . ? C19 C20 C21 C26 -178.9(2) . . . . ? C20 C21 C22 C23 -0.8(3) . . . . ? C26 C21 C22 C23 179.0(2) . . . . ? C19 N24 C23 C22 -0.2(3) . . . . ? Ru3 N24 C23 C22 179.62(17) . . . . ? C21 C22 C23 N24 0.4(4) . . . . ? C2 C1 B4 B9 61.6(2) . . . . ? B5 C1 B4 B9 -39.13(19) . . . . ? B6 C1 B4 B9 -3.8(3) . . . . ? Ru3 C1 B4 B9 117.76(19) . . . . ? C2 C1 B4 B5 100.7(2) . . . . ? B6 C1 B4 B5 35.3(2) . . . . ? Ru3 C1 B4 B5 156.90(17) . . . . ? C2 C1 B4 B8 -0.3(2) . . . . ? B5 C1 B4 B8 -101.1(2) . . . . ? B6 C1 B4 B8 -65.8(2) . . . . ? Ru3 C1 B4 B8 55.83(14) . . . . ? C2 C1 B4 Ru3 -56.16(14) . . . . ? B5 C1 B4 Ru3 -156.90(17) . . . . ? B6 C1 B4 Ru3 -121.59(19) . . . . ? C2 C1 B5 B6 38.0(2) . . . . ? B4 C1 B5 B6 142.0(2) . . . . ? Ru3 C1 B5 B6 115.3(2) . . . . ? C2 C1 B5 B9 -64.3(2) . . . . ? B4 C1 B5 B9 39.71(19) . . . . ? B6 C1 B5 B9 -102.3(2) . . . . ? Ru3 C1 B5 B9 13.0(3) . . . . ? C2 C1 B5 B10 -1.6(3) . . . . ? B4 C1 B5 B10 102.4(2) . . . . ? B6 C1 B5 B10 -39.6(2) . . . . ? Ru3 C1 B5 B10 75.6(2) . . . . ? C2 C1 B5 B4 -104.0(2) . . . . ? B6 C1 B5 B4 -142.0(2) . . . . ? Ru3 C1 B5 B4 -26.75(19) . . . . ? B9 B4 B5 C1 134.4(2) . . . . ? B8 B4 B5 C1 97.78(19) . . . . ? Ru3 B4 B5 C1 24.34(18) . . . . ? C1 B4 B5 B6 -34.8(2) . . . . ? B9 B4 B5 B6 99.6(2) . . . . ? B8 B4 B5 B6 63.0(3) . . . . ? Ru3 B4 B5 B6 -10.5(3) . . . . ? C1 B4 B5 B9 -134.4(2) . . . . ? B8 B4 B5 B9 -36.65(18) . . . . ? Ru3 B4 B5 B9 -110.1(2) . . . . ? C1 B4 B5 B10 -98.2(2) . . . . ? B9 B4 B5 B10 36.25(19) . . . . ? B8 B4 B5 B10 -0.4(3) . . . . ? Ru3 B4 B5 B10 -73.8(3) . . . . ? C1 C2 B6 B11 140.3(2) . . . . ? B7 C2 B6 B11 37.9(2) . . . . ? Ru3 C2 B6 B11 118.1(2) . . . . ? C1 C2 B6 B10 99.6(2) . . . . ? B7 C2 B6 B10 -2.8(3) . . . . ? B11 C2 B6 B10 -40.68(19) . . . . ? Ru3 C2 B6 B10 77.4(2) . . . . ? C1 C2 B6 B5 36.47(19) . . . . ? B7 C2 B6 B5 -65.9(2) . . . . ? B11 C2 B6 B5 -103.8(2) . . . . ? Ru3 C2 B6 B5 14.3(3) . . . . ? B7 C2 B6 C1 -102.4(2) . . . . ? B11 C2 B6 C1 -140.3(2) . . . . ? Ru3 C2 B6 C1 -22.21(19) . . . . ? C1 B5 B6 C2 -35.50(18) . . . . ? B9 B5 B6 C2 61.9(2) . . . . ? B10 B5 B6 C2 99.3(2) . . . . ? B4 B5 B6 C2 -1.6(3) . . . . ? C1 B5 B6 B11 -96.7(2) . . . . ? B9 B5 B6 B11 0.7(3) . . . . ? B10 B5 B6 B11 38.1(2) . . . . ? B4 B5 B6 B11 -62.8(3) . . . . ? C1 B5 B6 B10 -134.8(2) . . . . ? B9 B5 B6 B10 -37.32(19) . . . . ? B4 B5 B6 B10 -100.9(2) . . . . ? B9 B5 B6 C1 97.4(2) . . . . ? B10 B5 B6 C1 134.8(2) . . . . ? B4 B5 B6 C1 33.9(2) . . . . ? B5 C1 B6 C2 137.7(2) . . . . ? B4 C1 B6 C2 101.4(2) . . . . ? Ru3 C1 B6 C2 22.85(19) . . . . ? C2 C1 B6 B11 -34.37(19) . . . . ? B5 C1 B6 B11 103.4(2) . . . . ? B4 C1 B6 B11 67.0(3) . . . . ? Ru3 C1 B6 B11 -11.5(3) . . . . ? C2 C1 B6 B10 -97.5(2) . . . . ? B5 C1 B6 B10 40.2(2) . . . . ? B4 C1 B6 B10 3.8(3) . . . . ? Ru3 C1 B6 B10 -74.7(3) . . . . ? C2 C1 B6 B5 -137.7(2) . . . . ? B4 C1 B6 B5 -36.4(2) . . . . ? Ru3 C1 B6 B5 -114.9(2) . . . . ? C1 C2 B7 B12 -66.6(2) . . . . ? B11 C2 B7 B12 38.79(19) . . . . ? B6 C2 B7 B12 1.9(2) . . . . ? Ru3 C2 B7 B12 -119.10(18) . . . . ? C1 C2 B7 B8 -2.2(2) . . . . ? B11 C2 B7 B8 103.2(2) . . . . ? B6 C2 B7 B8 66.2(2) . . . . ? Ru3 C2 B7 B8 -54.72(15) . . . . ? C1 C2 B7 B11 -105.4(2) . . . . ? B6 C2 B7 B11 -36.91(19) . . . . ? Ru3 C2 B7 B11 -157.88(17) . . . . ? C1 C2 B7 Ru3 52.53(14) . . . . ? B11 C2 B7 Ru3 157.88(17) . . . . ? B6 C2 B7 Ru3 120.97(18) . . . . ? C2 B7 B8 B9 -59.4(2) . . . . ? B12 B7 B8 B9 38.7(2) . . . . ? B11 B7 B8 B9 2.9(3) . . . . ? Ru3 B7 B8 B9 -113.87(19) . . . . ? C2 B7 B8 B12 -98.1(2) . . . . ? B11 B7 B8 B12 -35.8(2) . . . . ? Ru3 B7 B8 B12 -152.56(18) . . . . ? C2 B7 B8 B4 1.9(2) . . . . ? B12 B7 B8 B4 99.9(2) . . . . ? B11 B7 B8 B4 64.1(2) . . . . ? Ru3 B7 B8 B4 -52.62(14) . . . . ? C2 B7 B8 Ru3 54.49(14) . . . . ? B12 B7 B8 Ru3 152.56(18) . . . . ? B11 B7 B8 Ru3 116.75(19) . . . . ? C1 B4 B8 B7 -0.9(2) . . . . ? B9 B4 B8 B7 -98.5(2) . . . . ? B5 B4 B8 B7 -62.1(2) . . . . ? Ru3 B4 B8 B7 53.73(14) . . . . ? C1 B4 B8 B9 97.53(19) . . . . ? B5 B4 B8 B9 36.35(18) . . . . ? Ru3 B4 B8 B9 152.20(16) . . . . ? C1 B4 B8 B12 60.2(2) . . . . ? B9 B4 B8 B12 -37.38(18) . . . . ? B5 B4 B8 B12 -1.0(2) . . . . ? Ru3 B4 B8 B12 114.82(17) . . . . ? C1 B4 B8 Ru3 -54.67(13) . . . . ? B9 B4 B8 Ru3 -152.20(16) . . . . ? B5 B4 B8 Ru3 -115.85(17) . . . . ? C1 B5 B9 B10 100.7(2) . . . . ? B6 B5 B9 B10 37.05(18) . . . . ? B4 B5 B9 B10 139.8(2) . . . . ? C1 B5 B9 B12 63.2(2) . . . . ? B6 B5 B9 B12 -0.4(2) . . . . ? B10 B5 B9 B12 -37.46(19) . . . . ? B4 B5 B9 B12 102.3(2) . . . . ? C1 B5 B9 B4 -39.09(17) . . . . ? B6 B5 B9 B4 -102.7(2) . . . . ? B10 B5 B9 B4 -139.8(2) . . . . ? C1 B5 B9 B8 -1.0(3) . . . . ? B6 B5 B9 B8 -64.6(2) . . . . ? B10 B5 B9 B8 -101.7(2) . . . . ? B4 B5 B9 B8 38.13(19) . . . . ? C1 B4 B9 B5 38.88(18) . . . . ? B8 B4 B9 B5 138.7(2) . . . . ? Ru3 B4 B9 B5 108.6(2) . . . . ? C1 B4 B9 B10 2.4(3) . . . . ? B5 B4 B9 B10 -36.5(2) . . . . ? B8 B4 B9 B10 102.2(2) . . . . ? Ru3 B4 B9 B10 72.1(3) . . . . ? C1 B4 B9 B12 -61.3(3) . . . . ? B5 B4 B9 B12 -100.1(2) . . . . ? B8 B4 B9 B12 38.5(2) . . . . ? Ru3 B4 B9 B12 8.4(3) . . . . ? C1 B4 B9 B8 -99.80(19) . . . . ? B5 B4 B9 B8 -138.7(2) . . . . ? Ru3 B4 B9 B8 -30.09(18) . . . . ? B7 B8 B9 B5 61.0(3) . . . . ? B12 B8 B9 B5 99.3(2) . . . . ? B4 B8 B9 B5 -38.0(2) . . . . ? Ru3 B8 B9 B5 -9.7(3) . . . . ? B7 B8 B9 B10 -3.4(3) . . . . ? B12 B8 B9 B10 34.9(2) . . . . ? B4 B8 B9 B10 -102.4(2) . . . . ? Ru3 B8 B9 B10 -74.1(3) . . . . ? B7 B8 B9 B12 -38.31(19) . . . . ? B4 B8 B9 B12 -137.4(2) . . . . ? Ru3 B8 B9 B12 -109.0(2) . . . . ? B7 B8 B9 B4 99.0(2) . . . . ? B12 B8 B9 B4 137.4(2) . . . . ? Ru3 B8 B9 B4 28.33(16) . . . . ? C2 B6 B10 B11 39.66(18) . . . . ? B5 B6 B10 B11 138.0(2) . . . . ? C1 B6 B10 B11 98.8(2) . . . . ? C2 B6 B10 B12 2.4(3) . . . . ? B11 B6 B10 B12 -37.2(2) . . . . ? B5 B6 B10 B12 100.8(2) . . . . ? C1 B6 B10 B12 61.6(3) . . . . ? C2 B6 B10 B9 -61.3(3) . . . . ? B11 B6 B10 B9 -100.9(2) . . . . ? B5 B6 B10 B9 37.1(2) . . . . ? C1 B6 B10 B9 -2.1(3) . . . . ? C2 B6 B10 B5 -98.4(2) . . . . ? B11 B6 B10 B5 -138.0(2) . . . . ? C1 B6 B10 B5 -39.25(19) . . . . ? B5 B9 B10 B6 -37.0(2) . . . . ? B12 B9 B10 B6 100.8(2) . . . . ? B4 B9 B10 B6 -0.1(3) . . . . ? B8 B9 B10 B6 65.5(3) . . . . ? B5 B9 B10 B11 -99.9(2) . . . . ? B12 B9 B10 B11 37.9(2) . . . . ? B4 B9 B10 B11 -63.0(3) . . . . ? B8 B9 B10 B11 2.7(3) . . . . ? B5 B9 B10 B12 -137.8(2) . . . . ? B4 B9 B10 B12 -100.9(2) . . . . ? B8 B9 B10 B12 -35.2(2) . . . . ? B12 B9 B10 B5 137.8(2) . . . . ? B4 B9 B10 B5 36.9(2) . . . . ? B8 B9 B10 B5 102.6(2) . . . . ? C1 B5 B10 B6 40.30(19) . . . . ? B9 B5 B10 B6 138.2(2) . . . . ? B4 B5 B10 B6 102.1(2) . . . . ? C1 B5 B10 B11 3.2(3) . . . . ? B6 B5 B10 B11 -37.1(2) . . . . ? B9 B5 B10 B11 101.1(2) . . . . ? B4 B5 B10 B11 64.9(3) . . . . ? C1 B5 B10 B12 -60.1(2) . . . . ? B6 B5 B10 B12 -100.4(2) . . . . ? B9 B5 B10 B12 37.87(19) . . . . ? B4 B5 B10 B12 1.7(3) . . . . ? C1 B5 B10 B9 -97.9(2) . . . . ? B6 B5 B10 B9 -138.2(2) . . . . ? B4 B5 B10 B9 -36.16(18) . . . . ? C1 C2 B11 B6 -37.9(2) . . . . ? B7 C2 B11 B6 -141.15(19) . . . . ? Ru3 C2 B11 B6 -114.7(2) . . . . ? C1 C2 B11 B10 2.6(3) . . . . ? B7 C2 B11 B10 -100.7(2) . . . . ? B6 C2 B11 B10 40.48(19) . . . . ? Ru3 C2 B11 B10 -74.2(3) . . . . ? C1 C2 B11 B12 65.1(3) . . . . ? B7 C2 B11 B12 -38.17(19) . . . . ? B6 C2 B11 B12 103.0(2) . . . . ? Ru3 C2 B11 B12 -11.7(3) . . . . ? C1 C2 B11 B7 103.3(2) . . . . ? B6 C2 B11 B7 141.15(19) . . . . ? Ru3 C2 B11 B7 26.5(2) . . . . ? B10 B6 B11 C2 133.7(2) . . . . ? B5 B6 B11 C2 95.5(2) . . . . ? C1 B6 B11 C2 33.64(18) . . . . ? C2 B6 B11 B10 -133.7(2) . . . . ? B5 B6 B11 B10 -38.20(19) . . . . ? C1 B6 B11 B10 -100.0(2) . . . . ? C2 B6 B11 B12 -96.3(2) . . . . ? B10 B6 B11 B12 37.42(19) . . . . ? B5 B6 B11 B12 -0.8(3) . . . . ? C1 B6 B11 B12 -62.6(2) . . . . ? C2 B6 B11 B7 -33.83(17) . . . . ? B10 B6 B11 B7 99.9(2) . . . . ? B5 B6 B11 B7 61.7(2) . . . . ? C1 B6 B11 B7 -0.2(3) . . . . ? B6 B10 B11 C2 -40.65(19) . . . . ? B12 B10 B11 C2 97.6(2) . . . . ? B9 B10 B11 C2 59.5(3) . . . . ? B5 B10 B11 C2 -3.5(3) . . . . ? B12 B10 B11 B6 138.3(2) . . . . ? B9 B10 B11 B6 100.2(2) . . . . ? B5 B10 B11 B6 37.2(2) . . . . ? B6 B10 B11 B12 -138.3(2) . . . . ? B9 B10 B11 B12 -38.1(2) . . . . ? B5 B10 B11 B12 -101.1(2) . . . . ? B6 B10 B11 B7 -101.0(2) . . . . ? B12 B10 B11 B7 37.28(19) . . . . ? B9 B10 B11 B7 -0.8(3) . . . . ? B5 B10 B11 B7 -63.8(3) . . . . ? B12 B7 B11 C2 -135.7(2) . . . . ? B8 B7 B11 C2 -99.2(2) . . . . ? Ru3 B7 B11 C2 -23.99(18) . . . . ? C2 B7 B11 B6 34.86(18) . . . . ? B12 B7 B11 B6 -100.8(2) . . . . ? B8 B7 B11 B6 -64.4(3) . . . . ? Ru3 B7 B11 B6 10.9(3) . . . . ? C2 B7 B11 B10 97.9(2) . . . . ? B12 B7 B11 B10 -37.8(2) . . . . ? B8 B7 B11 B10 -1.3(3) . . . . ? Ru3 B7 B11 B10 73.9(2) . . . . ? C2 B7 B11 B12 135.7(2) . . . . ? B8 B7 B11 B12 36.4(2) . . . . ? Ru3 B7 B11 B12 111.7(2) . . . . ? C2 B7 B12 B11 -38.15(18) . . . . ? B8 B7 B12 B11 -140.6(2) . . . . ? Ru3 B7 B12 B11 -110.4(2) . . . . ? C2 B7 B12 B10 -0.2(3) . . . . ? B8 B7 B12 B10 -102.7(2) . . . . ? B11 B7 B12 B10 37.9(2) . . . . ? Ru3 B7 B12 B10 -72.4(3) . . . . ? C2 B7 B12 B9 63.0(2) . . . . ? B8 B7 B12 B9 -39.5(2) . . . . ? B11 B7 B12 B9 101.1(2) . . . . ? Ru3 B7 B12 B9 -9.3(3) . . . . ? C2 B7 B12 B8 102.5(2) . . . . ? B11 B7 B12 B8 140.6(2) . . . . ? Ru3 B7 B12 B8 30.2(2) . . . . ? C2 B11 B12 B7 37.49(19) . . . . ? B6 B11 B12 B7 100.3(2) . . . . ? B10 B11 B12 B7 137.6(2) . . . . ? C2 B11 B12 B10 -100.1(2) . . . . ? B6 B11 B12 B10 -37.3(2) . . . . ? B7 B11 B12 B10 -137.6(2) . . . . ? C2 B11 B12 B9 -62.3(3) . . . . ? B6 B11 B12 B9 0.5(3) . . . . ? B10 B11 B12 B9 37.78(18) . . . . ? B7 B11 B12 B9 -99.8(2) . . . . ? C2 B11 B12 B8 1.7(3) . . . . ? B6 B11 B12 B8 64.5(3) . . . . ? B10 B11 B12 B8 101.7(2) . . . . ? B7 B11 B12 B8 -35.8(2) . . . . ? B6 B10 B12 B7 -1.4(3) . . . . ? B11 B10 B12 B7 -38.48(19) . . . . ? B9 B10 B12 B7 99.1(2) . . . . ? B5 B10 B12 B7 61.5(2) . . . . ? B6 B10 B12 B11 37.04(19) . . . . ? B9 B10 B12 B11 137.5(2) . . . . ? B5 B10 B12 B11 100.0(2) . . . . ? B6 B10 B12 B9 -100.5(2) . . . . ? B11 B10 B12 B9 -137.5(2) . . . . ? B5 B10 B12 B9 -37.58(18) . . . . ? B6 B10 B12 B8 -65.3(2) . . . . ? B11 B10 B12 B8 -102.4(2) . . . . ? B9 B10 B12 B8 35.18(19) . . . . ? B5 B10 B12 B8 -2.4(3) . . . . ? B5 B9 B12 B7 -64.3(2) . . . . ? B10 B9 B12 B7 -101.9(2) . . . . ? B4 B9 B12 B7 0.4(3) . . . . ? B8 B9 B12 B7 39.4(2) . . . . ? B5 B9 B12 B11 -0.1(3) . . . . ? B10 B9 B12 B11 -37.74(19) . . . . ? B4 B9 B12 B11 64.6(3) . . . . ? B8 B9 B12 B11 103.6(2) . . . . ? B5 B9 B12 B10 37.68(19) . . . . ? B4 B9 B12 B10 102.4(2) . . . . ? B8 B9 B12 B10 141.3(2) . . . . ? B5 B9 B12 B8 -103.7(2) . . . . ? B10 B9 B12 B8 -141.3(2) . . . . ? B4 B9 B12 B8 -39.0(2) . . . . ? B9 B8 B12 B7 -135.4(2) . . . . ? B4 B8 B12 B7 -98.2(2) . . . . ? Ru3 B8 B12 B7 -28.83(19) . . . . ? B7 B8 B12 B11 36.3(2) . . . . ? B9 B8 B12 B11 -99.2(2) . . . . ? B4 B8 B12 B11 -62.0(3) . . . . ? Ru3 B8 B12 B11 7.4(3) . . . . ? B7 B8 B12 B10 100.4(2) . . . . ? B9 B8 B12 B10 -35.1(2) . . . . ? B4 B8 B12 B10 2.1(3) . . . . ? Ru3 B8 B12 B10 71.5(2) . . . . ? B7 B8 B12 B9 135.4(2) . . . . ? B4 B8 B12 B9 37.18(19) . . . . ? Ru3 B8 B12 B9 106.6(2) . . . . ?