#------------------------------------------------------------------------------ #$Date: 2026-05-05 10:29:38 +0100 (Tue, 05 May 2026) $ #$Revision: 305840 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064360.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_7064360 loop_ _publ_author_name 'Alpatova, Victoria M.' 'Rys, Evgeny G.' 'Smol’yakov, Alexander F.' 'Kononova, Elena G.' 'Ol'shevskaya, Valentina A.' _publ_section_title ; Carborane isothiocyanates: synthesis, characterization and conjugation with N-nucleophiles ; _journal_issue 14 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6197 _journal_page_last 6204 _journal_paper_doi 10.1039/D6NJ00718J _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C5 H15 B10 N S' _chemical_formula_sum 'C5 H15 B10 N S' _chemical_formula_weight 229.34 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2026-01-19 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-02-04 deposited with the CCDC. 2026-03-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.311(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 15.4827(6) _cell_length_b 7.5722(3) _cell_length_c 21.8400(8) _cell_measurement_reflns_used 7700 _cell_measurement_temperature 120 _cell_measurement_theta_max 27.42 _cell_measurement_theta_min 2.85 _cell_volume 2553.24(17) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SIR2002 (Burla et al., 2007)' _diffrn_ambient_temperature 120 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_unetI/netI 0.0295 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 34676 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.998 _diffrn_reflns_theta_min 1.673 _diffrn_source 'sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.214 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9453 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0602 before and 0.0440 after correction. The Ratio of minimum to maximum transmission is 0.9453. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.193 _exptl_crystal_description prism _exptl_crystal_F_000 944 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.282 _refine_diff_density_min -0.274 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 311 _refine_ls_number_reflns 5001 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.123 _refine_ls_R_factor_all 0.0561 _refine_ls_R_factor_gt 0.0380 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.0497P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1175 _refine_ls_wR_factor_ref 0.1248 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3597 _reflns_number_total 5001 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00718j2.cif _cod_data_source_block a_CCDC2 _cod_depositor_comments 'Adding full bibliography for 7064358--7064360.cif.' _cod_original_sg_symbol_H-M P2/n _cod_database_code 7064360 _shelx_shelxl_version_number 2018/3 _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_max 0.962 _shelx_estimated_absorpt_t_min 0.935 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Idealised Me refined as rotating group: C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB, H4BC) 2.b Boron cage BH refined with riding coordinates: B4A(H4A), B5A(H5A), B6A(H6A), B7A(H7A), B8A(H8A), B9A(H9A), B10A(H10A), B11A(H11A), B12A(H12A), B4B(H4B), B5B(H5B), B6B(H6B), B7B(H7B), B8B(H8B), B9B(H9B), B10B(H10B), B11B(H11B), B12B(H12B) ; _shelx_res_file ; TITL a_a.res in P2/n a.res created by SHELXL-2018/3 at 13:13:00 on 19-Jan-2026 REM Old TITL a in P2/n REM SHELXT solution in P2/n REM R1 0.136, Rweak 0.001, Alpha 0.022, Orientation as input REM Formula found by SHELXT: C12 B18 N2 S2 CELL 0.71073 15.4827 7.5722 21.84 90 94.311 90 ZERR 8 0.0006 0.0003 0.0008 0 0.002 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H B N S UNIT 40 120 80 8 8 L.S. 10 PLAN 5 SIZE 0.32 0.22 0.18 TEMP -153.15 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT -2 52 OMIT -7 1 9 OMIT -6 1 8 OMIT -5 1 11 OMIT -5 2 4 OMIT -3 2 7 OMIT -1 0 3 OMIT 0 0 2 OMIT 2 1 8 OMIT 4 4 0 OMIT 7 0 5 OMIT 8 0 0 REM REM REM WGHT 0.071200 0.049700 FVAR 0.54615 S1A 5 0.083707 -0.005236 0.099714 11.00000 0.01316 0.02988 = 0.03371 -0.00492 0.00175 -0.00268 N1A 4 0.260200 0.021210 0.122857 11.00000 0.01834 0.02280 = 0.03154 -0.00109 0.00007 -0.00232 C1A 1 0.413344 -0.057802 0.187759 11.00000 0.01835 0.01699 = 0.01588 0.00108 0.00178 -0.00017 C2A 1 0.431130 -0.058046 0.113313 11.00000 0.01738 0.01609 = 0.01671 -0.00121 0.00113 0.00058 C3A 1 0.371961 -0.218830 0.214640 11.00000 0.02922 0.02063 = 0.02726 0.00481 0.00568 -0.00383 AFIX 137 H3AA 2 0.313486 -0.234866 0.194974 11.00000 -1.50000 H3AB 2 0.368663 -0.202173 0.258902 11.00000 -1.50000 H3AC 2 0.406983 -0.323539 0.207420 11.00000 -1.50000 AFIX 0 C4A 1 0.404232 -0.219581 0.074983 11.00000 0.03017 0.02071 = 0.02585 -0.00676 -0.00072 -0.00161 AFIX 137 H4AA 2 0.433325 -0.324491 0.092888 11.00000 -1.50000 H4AB 2 0.420709 -0.203067 0.032908 11.00000 -1.50000 H4AC 2 0.341346 -0.235162 0.074482 11.00000 -1.50000 AFIX 0 C5A 1 0.184758 0.013071 0.113053 11.00000 0.01795 0.01669 = 0.01870 -0.00060 0.00237 -0.00192 B3A 3 0.348672 0.074756 0.137944 11.00000 0.01329 0.01643 = 0.02117 -0.00022 0.00015 0.00056 B4A 3 0.388194 0.150124 0.211651 11.00000 0.01901 0.01884 = 0.02104 -0.00325 0.00257 0.00135 AFIX 153 H4A 2 0.343420 0.178411 0.248405 11.00000 -1.20000 AFIX 0 B5A 3 0.492393 0.056447 0.229039 11.00000 0.01991 0.02001 = 0.01735 -0.00391 -0.00136 0.00062 AFIX 153 H5A 2 0.516274 0.023841 0.277397 11.00000 -1.20000 AFIX 0 B6A 3 0.517912 -0.079332 0.167045 11.00000 0.01696 0.01796 = 0.01680 0.00103 0.00073 0.00263 AFIX 153 H6A 2 0.557761 -0.202159 0.173942 11.00000 -1.20000 AFIX 0 B7A 3 0.419344 0.149620 0.083203 11.00000 0.01688 0.01691 = 0.02073 0.00360 0.00035 0.00020 AFIX 153 H7A 2 0.395233 0.177646 0.034538 11.00000 -1.20000 AFIX 0 B8A 3 0.393635 0.287147 0.145742 11.00000 0.01608 0.01456 = 0.02511 0.00034 0.00138 0.00080 AFIX 153 H8A 2 0.352757 0.408539 0.138726 11.00000 -1.20000 AFIX 0 B9A 3 0.482219 0.277673 0.202379 11.00000 0.01549 0.01867 = 0.02424 -0.00493 -0.00026 0.00044 AFIX 153 H9A 2 0.499865 0.393027 0.232894 11.00000 -1.20000 AFIX 0 B10A 3 0.562841 0.134669 0.174663 11.00000 0.01441 0.01876 = 0.02319 -0.00109 0.00090 0.00143 AFIX 153 H10A 2 0.633678 0.155663 0.186764 11.00000 -1.20000 AFIX 0 B11A 3 0.523081 0.056611 0.101397 11.00000 0.01686 0.01797 = 0.01930 0.00313 0.00426 0.00011 AFIX 153 H11A 2 0.567357 0.024211 0.064718 11.00000 -1.20000 AFIX 0 B12A 3 0.501401 0.277864 0.122790 11.00000 0.01603 0.01605 = 0.02539 0.00176 0.00198 -0.00031 AFIX 153 H12A 2 0.531652 0.393488 0.100622 11.00000 -1.20000 AFIX 0 S1B 5 0.332712 0.484958 0.347439 11.00000 0.01297 0.02919 = 0.03207 0.00293 -0.00086 -0.00306 N1B 4 0.507348 0.519171 0.378887 11.00000 0.01670 0.02245 = 0.03228 -0.00044 -0.00012 -0.00087 C1B 1 0.663413 0.458975 0.442753 11.00000 0.01638 0.01543 = 0.01605 0.00012 0.00132 0.00001 C2B 1 0.678301 0.442072 0.368151 11.00000 0.01478 0.01548 = 0.01616 -0.00089 -0.00004 0.00046 C3B 1 0.624359 0.302866 0.474609 11.00000 0.02392 0.02440 = 0.02818 0.00824 0.00701 -0.00056 AFIX 137 H3BA 2 0.563475 0.289375 0.459565 11.00000 -1.50000 H3BB 2 0.628173 0.323401 0.519033 11.00000 -1.50000 H3BC 2 0.656247 0.195171 0.465768 11.00000 -1.50000 AFIX 0 C4B 1 0.651996 0.271297 0.335664 11.00000 0.02576 0.01805 = 0.02872 -0.00677 -0.00247 -0.00131 AFIX 137 H4BA 2 0.687785 0.174268 0.353118 11.00000 -1.50000 H4BB 2 0.660303 0.282509 0.291791 11.00000 -1.50000 H4BC 2 0.590896 0.246713 0.341082 11.00000 -1.50000 AFIX 0 C5B 1 0.432736 0.507289 0.365063 11.00000 0.01714 0.01477 = 0.02005 -0.00012 0.00225 -0.00150 B3B 3 0.595668 0.577940 0.390592 11.00000 0.01325 0.01629 = 0.02247 0.00042 -0.00055 0.00106 B4B 3 0.637289 0.671211 0.461303 11.00000 0.01728 0.01918 = 0.02151 -0.00477 0.00311 0.00200 AFIX 153 H4B 2 0.593949 0.706796 0.498223 11.00000 -1.20000 AFIX 0 B5B 3 0.742988 0.585091 0.479055 11.00000 0.01760 0.02151 = 0.01867 -0.00448 -0.00116 -0.00015 AFIX 153 H5B 2 0.769225 0.565028 0.527755 11.00000 -1.20000 AFIX 0 B6B 3 0.766834 0.435698 0.420400 11.00000 0.01391 0.01870 = 0.01617 -0.00049 0.00015 0.00151 AFIX 153 H6B 2 0.807982 0.315765 0.429985 11.00000 -1.20000 AFIX 0 B7B 3 0.662623 0.641932 0.332273 11.00000 0.01860 0.01891 = 0.01990 0.00520 0.00128 0.00156 AFIX 153 H7B 2 0.636005 0.658372 0.283491 11.00000 -1.20000 AFIX 0 B8B 3 0.638418 0.792106 0.391438 11.00000 0.01535 0.01596 = 0.02783 0.00029 0.00109 0.00123 AFIX 153 H8B 2 0.595987 0.910251 0.381951 11.00000 -1.20000 AFIX 0 B9B 3 0.729436 0.798359 0.446108 11.00000 0.01648 0.01746 = 0.02774 -0.00615 -0.00027 -0.00063 AFIX 153 H9B 2 0.747142 0.921144 0.472759 11.00000 -1.20000 AFIX 0 B10B 3 0.810207 0.651428 0.420903 11.00000 0.01317 0.01792 = 0.02382 -0.00131 0.00125 0.00138 AFIX 153 H10B 2 0.881158 0.676642 0.430831 11.00000 -1.20000 AFIX 0 B11B 3 0.768118 0.555304 0.350702 11.00000 0.01676 0.01850 = 0.01925 0.00204 0.00537 0.00098 AFIX 153 H11B 2 0.810894 0.515292 0.313956 11.00000 -1.20000 AFIX 0 B12B 3 0.745408 0.780409 0.366404 11.00000 0.01589 0.01501 = 0.02863 0.00449 0.00296 -0.00162 AFIX 153 H12B 2 0.773704 0.891034 0.340368 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_a.res in P2/n REM wR2 = 0.124765, GooF = S = 1.12260, Restrained GooF = 1.12260 for all data REM R1 = 0.038040 for 3597 Fo > 4sig(Fo) and 0.056121 for all 5001 data REM 311 parameters refined using 0 restraints END WGHT 0.0712 0.0496 REM Highest difference peak 0.282, deepest hole -0.274, 1-sigma level 0.044 Q1 1 0.7760 0.2969 0.4233 11.00000 0.05 0.28 Q2 1 0.5256 -0.2158 0.1710 11.00000 0.05 0.26 Q3 1 0.6411 0.3716 0.4589 11.00000 0.05 0.24 Q4 1 0.4934 -0.0302 0.2696 11.00000 0.05 0.24 Q5 1 0.3351 0.1212 0.2420 11.00000 0.05 0.23 ; _shelx_res_checksum 77092 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 S1A S 0.08371(2) -0.00524(5) 0.09971(2) 0.02559(15) Uani 1 1 d . . . . . N1A N 0.26020(9) 0.02121(16) 0.12286(6) 0.0243(3) Uani 1 1 d . . . . . C1A C 0.41334(9) -0.05780(18) 0.18776(6) 0.0171(3) Uani 1 1 d . . . . . C2A C 0.43113(9) -0.05805(18) 0.11331(6) 0.0167(3) Uani 1 1 d . . . . . C3A C 0.37196(10) -0.21883(19) 0.21464(7) 0.0255(4) Uani 1 1 d . . . . . H3AA H 0.313486 -0.234866 0.194974 0.038 Uiso 1 1 calc R U . . . H3AB H 0.368663 -0.202173 0.258902 0.038 Uiso 1 1 calc R U . . . H3AC H 0.406983 -0.323539 0.207420 0.038 Uiso 1 1 calc R U . . . C4A C 0.40423(10) -0.21958(18) 0.07498(7) 0.0257(4) Uani 1 1 d . . . . . H4AA H 0.433325 -0.324491 0.092888 0.039 Uiso 1 1 calc R U . . . H4AB H 0.420709 -0.203067 0.032908 0.039 Uiso 1 1 calc R U . . . H4AC H 0.341346 -0.235162 0.074482 0.039 Uiso 1 1 calc R U . . . C5A C 0.18476(10) 0.01307(18) 0.11305(7) 0.0177(4) Uani 1 1 d . . . . . B3A B 0.34867(11) 0.0748(2) 0.13794(8) 0.0170(4) Uani 1 1 d . . . . . B4A B 0.38819(11) 0.1501(2) 0.21165(8) 0.0196(4) Uani 1 1 d . . . . . H4A H 0.343420 0.178411 0.248405 0.023 Uiso 1 1 calc R U . . . B5A B 0.49239(11) 0.0564(2) 0.22904(8) 0.0192(4) Uani 1 1 d . . . . . H5A H 0.516274 0.023841 0.277397 0.023 Uiso 1 1 calc R U . . . B6A B 0.51791(11) -0.0793(2) 0.16704(7) 0.0173(4) Uani 1 1 d . . . . . H6A H 0.557761 -0.202159 0.173942 0.021 Uiso 1 1 calc R U . . . B7A B 0.41934(10) 0.1496(2) 0.08320(8) 0.0182(4) Uani 1 1 d . . . . . H7A H 0.395233 0.177646 0.034538 0.022 Uiso 1 1 calc R U . . . B8A B 0.39364(10) 0.2871(2) 0.14574(8) 0.0186(4) Uani 1 1 d . . . . . H8A H 0.352757 0.408539 0.138726 0.022 Uiso 1 1 calc R U . . . B9A B 0.48222(10) 0.2777(2) 0.20238(8) 0.0196(4) Uani 1 1 d . . . . . H9A H 0.499865 0.393027 0.232894 0.023 Uiso 1 1 calc R U . . . B10A B 0.56284(11) 0.1347(2) 0.17466(7) 0.0188(4) Uani 1 1 d . . . . . H10A H 0.633678 0.155663 0.186764 0.023 Uiso 1 1 calc R U . . . B11A B 0.52308(11) 0.0566(2) 0.10140(8) 0.0179(4) Uani 1 1 d . . . . . H11A H 0.567357 0.024211 0.064718 0.021 Uiso 1 1 calc R U . . . B12A B 0.50140(10) 0.2779(2) 0.12279(8) 0.0191(4) Uani 1 1 d . . . . . H12A H 0.531652 0.393488 0.100622 0.023 Uiso 1 1 calc R U . . . S1B S 0.33271(2) 0.48496(5) 0.34744(2) 0.02487(14) Uani 1 1 d . . . . . N1B N 0.50735(9) 0.51917(16) 0.37889(6) 0.0239(3) Uani 1 1 d . . . . . C1B C 0.66341(9) 0.45897(18) 0.44275(6) 0.0159(3) Uani 1 1 d . . . . . C2B C 0.67830(9) 0.44207(18) 0.36815(6) 0.0155(3) Uani 1 1 d . . . . . C3B C 0.62436(10) 0.30287(19) 0.47461(7) 0.0252(4) Uani 1 1 d . . . . . H3BA H 0.563475 0.289375 0.459565 0.038 Uiso 1 1 calc R U . . . H3BB H 0.628173 0.323401 0.519033 0.038 Uiso 1 1 calc R U . . . H3BC H 0.656247 0.195171 0.465768 0.038 Uiso 1 1 calc R U . . . C4B C 0.65200(10) 0.27130(18) 0.33566(7) 0.0244(4) Uani 1 1 d . . . . . H4BA H 0.687785 0.174268 0.353118 0.037 Uiso 1 1 calc R U . . . H4BB H 0.660303 0.282509 0.291791 0.037 Uiso 1 1 calc R U . . . H4BC H 0.590896 0.246713 0.341082 0.037 Uiso 1 1 calc R U . . . C5B C 0.43274(10) 0.50729(17) 0.36506(7) 0.0173(4) Uani 1 1 d . . . . . B3B B 0.59567(10) 0.5779(2) 0.39059(8) 0.0174(4) Uani 1 1 d . . . . . B4B B 0.63729(11) 0.6712(2) 0.46130(8) 0.0192(4) Uani 1 1 d . . . . . H4B H 0.593949 0.706796 0.498223 0.023 Uiso 1 1 calc R U . . . B5B B 0.74299(11) 0.5851(2) 0.47905(8) 0.0194(4) Uani 1 1 d . . . . . H5B H 0.769225 0.565028 0.527755 0.023 Uiso 1 1 calc R U . . . B6B B 0.76683(10) 0.4357(2) 0.42040(7) 0.0163(4) Uani 1 1 d . . . . . H6B H 0.807982 0.315765 0.429985 0.020 Uiso 1 1 calc R U . . . B7B B 0.66262(11) 0.6419(2) 0.33227(8) 0.0191(4) Uani 1 1 d . . . . . H7B H 0.636005 0.658372 0.283491 0.023 Uiso 1 1 calc R U . . . B8B B 0.63842(11) 0.7921(2) 0.39144(8) 0.0197(4) Uani 1 1 d . . . . . H8B H 0.595987 0.910251 0.381951 0.024 Uiso 1 1 calc R U . . . B9B B 0.72944(10) 0.7984(2) 0.44611(8) 0.0207(4) Uani 1 1 d . . . . . H9B H 0.747142 0.921144 0.472759 0.025 Uiso 1 1 calc R U . . . B10B B 0.81021(11) 0.6514(2) 0.42090(7) 0.0183(4) Uani 1 1 d . . . . . H10B H 0.881158 0.676642 0.430831 0.022 Uiso 1 1 calc R U . . . B11B B 0.76812(11) 0.5553(2) 0.35070(8) 0.0180(4) Uani 1 1 d . . . . . H11B H 0.810894 0.515292 0.313956 0.022 Uiso 1 1 calc R U . . . B12B B 0.74541(10) 0.7804(2) 0.36640(8) 0.0198(4) Uani 1 1 d . . . . . H12B H 0.773704 0.891034 0.340368 0.024 Uiso 1 1 calc R U . . . 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 S1A 0.0132(3) 0.0299(3) 0.0337(3) -0.00492(17) 0.00175(19) -0.00268(16) N1A 0.0183(8) 0.0228(7) 0.0315(8) -0.0011(6) 0.0001(6) -0.0023(6) C1A 0.0184(8) 0.0170(8) 0.0159(7) 0.0011(6) 0.0018(6) -0.0002(6) C2A 0.0174(8) 0.0161(8) 0.0167(8) -0.0012(6) 0.0011(6) 0.0006(6) C3A 0.0292(10) 0.0206(8) 0.0273(8) 0.0048(7) 0.0057(7) -0.0038(7) C4A 0.0302(9) 0.0207(8) 0.0259(9) -0.0068(7) -0.0007(7) -0.0016(7) C5A 0.0180(10) 0.0167(8) 0.0187(8) -0.0006(6) 0.0024(6) -0.0019(6) B3A 0.0133(9) 0.0164(9) 0.0212(9) -0.0002(7) 0.0002(7) 0.0006(7) B4A 0.0190(9) 0.0188(9) 0.0210(9) -0.0033(7) 0.0026(7) 0.0014(7) B5A 0.0199(9) 0.0200(9) 0.0173(9) -0.0039(7) -0.0014(7) 0.0006(8) B6A 0.0170(9) 0.0180(9) 0.0168(8) 0.0010(7) 0.0007(7) 0.0026(7) B7A 0.0169(9) 0.0169(9) 0.0207(9) 0.0036(7) 0.0003(7) 0.0002(7) B8A 0.0161(9) 0.0146(8) 0.0251(9) 0.0003(7) 0.0014(7) 0.0008(7) B9A 0.0155(9) 0.0187(9) 0.0242(9) -0.0049(7) -0.0003(7) 0.0004(7) B10A 0.0144(9) 0.0188(9) 0.0232(9) -0.0011(7) 0.0009(7) 0.0014(7) B11A 0.0169(9) 0.0180(9) 0.0193(9) 0.0031(7) 0.0043(7) 0.0001(7) B12A 0.0160(9) 0.0160(9) 0.0254(9) 0.0018(7) 0.0020(7) -0.0003(7) S1B 0.0130(3) 0.0292(3) 0.0321(3) 0.00293(17) -0.00086(18) -0.00306(16) N1B 0.0167(8) 0.0224(7) 0.0323(8) -0.0004(6) -0.0001(6) -0.0009(5) C1B 0.0164(8) 0.0154(7) 0.0161(8) 0.0001(6) 0.0013(6) 0.0000(6) C2B 0.0148(8) 0.0155(7) 0.0162(7) -0.0009(6) 0.0000(6) 0.0005(6) C3B 0.0239(9) 0.0244(8) 0.0282(9) 0.0082(7) 0.0070(7) -0.0006(7) C4B 0.0258(9) 0.0180(8) 0.0287(9) -0.0068(7) -0.0025(7) -0.0013(7) C5B 0.0171(10) 0.0148(8) 0.0200(8) -0.0001(6) 0.0022(7) -0.0015(6) B3B 0.0132(9) 0.0163(9) 0.0225(9) 0.0004(7) -0.0006(7) 0.0011(7) B4B 0.0173(9) 0.0192(9) 0.0215(9) -0.0048(7) 0.0031(7) 0.0020(7) B5B 0.0176(9) 0.0215(9) 0.0187(9) -0.0045(7) -0.0012(7) -0.0001(7) B6B 0.0139(9) 0.0187(9) 0.0162(9) -0.0005(7) 0.0001(7) 0.0015(7) B7B 0.0186(9) 0.0189(9) 0.0199(9) 0.0052(7) 0.0013(7) 0.0016(7) B8B 0.0154(9) 0.0160(9) 0.0278(10) 0.0003(7) 0.0011(7) 0.0012(7) B9B 0.0165(9) 0.0175(9) 0.0277(10) -0.0062(7) -0.0003(7) -0.0006(7) B10B 0.0132(9) 0.0179(9) 0.0238(9) -0.0013(7) 0.0013(7) 0.0014(7) B11B 0.0168(9) 0.0185(9) 0.0193(9) 0.0020(7) 0.0054(7) 0.0010(7) B12B 0.0159(9) 0.0150(8) 0.0286(10) 0.0045(7) 0.0030(7) -0.0016(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5A N1A B3A 166.32(14) . . ? C2A C1A B3A 61.39(9) . . ? C2A C1A B4A 110.84(11) . . ? C2A C1A B5A 110.61(11) . . ? C2A C1A B6A 61.09(9) . . ? C3A C1A C2A 118.80(12) . . ? C3A C1A B3A 117.76(12) . . ? C3A C1A B4A 120.60(12) . . ? C3A C1A B5A 120.80(12) . . ? C3A C1A B6A 117.31(12) . . ? B4A C1A B3A 61.77(9) . . ? B4A C1A B6A 114.02(11) . . ? B5A C1A B3A 113.28(11) . . ? B5A C1A B4A 62.74(9) . . ? B5A C1A B6A 62.22(9) . . ? B6A C1A B3A 113.49(11) . . ? C1A C2A B3A 61.32(9) . . ? C1A C2A B6A 60.94(9) . . ? C1A C2A B7A 110.68(11) . . ? C1A C2A B11A 110.43(11) . . ? C4A C2A C1A 118.56(12) . . ? C4A C2A B3A 117.20(12) . . ? C4A C2A B6A 117.79(12) . . ? C4A C2A B7A 120.72(12) . . ? C4A C2A B11A 121.50(12) . . ? B6A C2A B3A 113.31(11) . . ? B7A C2A B3A 61.84(9) . . ? B7A C2A B6A 113.78(11) . . ? B11A C2A B3A 113.15(11) . . ? B11A C2A B6A 62.24(9) . . ? B11A C2A B7A 62.53(9) . . ? C1A C3A H3AA 109.5 . . ? C1A C3A H3AB 109.5 . . ? C1A C3A H3AC 109.5 . . ? H3AA C3A H3AB 109.5 . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? C2A C4A H4AA 109.5 . . ? C2A C4A H4AB 109.5 . . ? C2A C4A H4AC 109.5 . . ? H4AA C4A H4AB 109.5 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? N1A C5A S1A 177.96(13) . . ? N1A B3A C1A 118.19(12) . . ? N1A B3A C2A 118.20(12) . . ? N1A B3A B4A 123.70(13) . . ? N1A B3A B7A 124.00(13) . . ? N1A B3A B8A 129.97(13) . . ? C1A B3A C2A 57.29(8) . . ? C1A B3A B4A 58.34(9) . . ? C1A B3A B7A 104.51(11) . . ? C1A B3A B8A 105.21(11) . . ? C2A B3A B4A 104.79(11) . . ? C2A B3A B7A 58.17(9) . . ? C2A B3A B8A 105.33(11) . . ? B4A B3A B7A 108.72(11) . . ? B8A B3A B4A 60.65(9) . . ? B8A B3A B7A 60.81(9) . . ? C1A B4A B3A 59.89(9) . . ? C1A B4A H4A 124.1 . . ? C1A B4A B5A 58.31(9) . . ? C1A B4A B8A 105.28(11) . . ? C1A B4A B9A 105.00(12) . . ? B3A B4A H4A 121.5 . . ? B3A B4A B5A 108.14(11) . . ? B3A B4A B8A 59.20(9) . . ? B5A B4A H4A 121.6 . . ? B5A B4A B8A 107.93(12) . . ? B8A B4A H4A 122.5 . . ? B9A B4A B3A 107.59(12) . . ? B9A B4A H4A 122.4 . . ? B9A B4A B5A 60.09(9) . . ? B9A B4A B8A 60.06(9) . . ? C1A B5A B4A 58.95(9) . . ? C1A B5A H5A 124.1 . . ? C1A B5A B6A 59.45(9) . . ? C1A B5A B9A 105.27(11) . . ? C1A B5A B10A 105.61(11) . . ? B4A B5A H5A 121.3 . . ? B6A B5A B4A 108.66(12) . . ? B6A B5A H5A 121.1 . . ? B6A B5A B9A 108.46(12) . . ? B6A B5A B10A 59.83(9) . . ? B9A B5A B4A 59.79(9) . . ? B9A B5A H5A 122.1 . . ? B10A B5A B4A 108.53(12) . . ? B10A B5A H5A 121.9 . . ? B10A B5A B9A 60.63(9) . . ? C1A B6A C2A 57.97(8) . . ? C1A B6A B5A 58.33(9) . . ? C1A B6A H6A 124.3 . . ? C1A B6A B10A 105.06(11) . . ? C1A B6A B11A 104.97(11) . . ? C2A B6A B5A 105.03(11) . . ? C2A B6A H6A 124.2 . . ? C2A B6A B10A 105.05(11) . . ? C2A B6A B11A 58.34(9) . . ? B5A B6A H6A 122.2 . . ? B5A B6A B11A 107.94(12) . . ? B10A B6A B5A 60.23(9) . . ? B10A B6A H6A 122.7 . . ? B10A B6A B11A 60.12(9) . . ? B11A B6A H6A 122.2 . . ? C2A B7A B3A 59.99(9) . . ? C2A B7A H7A 123.9 . . ? C2A B7A B8A 105.41(11) . . ? C2A B7A B11A 58.60(9) . . ? C2A B7A B12A 105.35(11) . . ? B3A B7A H7A 121.5 . . ? B3A B7A B8A 59.11(9) . . ? B8A B7A H7A 122.5 . . ? B11A B7A B3A 108.46(11) . . ? B11A B7A H7A 121.3 . . ? B11A B7A B8A 108.10(11) . . ? B11A B7A B12A 60.24(9) . . ? B12A B7A B3A 107.60(11) . . ? B12A B7A H7A 122.3 . . ? B12A B7A B8A 60.01(9) . . ? B3A B8A B4A 60.16(9) . . ? B3A B8A B7A 60.08(9) . . ? B3A B8A H8A 121.5 . . ? B3A B8A B9A 108.06(11) . . ? B3A B8A B12A 108.05(11) . . ? B4A B8A B7A 107.76(11) . . ? B4A B8A H8A 121.9 . . ? B7A B8A H8A 122.0 . . ? B9A B8A B4A 59.68(9) . . ? B9A B8A B7A 107.69(11) . . ? B9A B8A H8A 121.8 . . ? B9A B8A B12A 60.25(9) . . ? B12A B8A B4A 107.87(11) . . ? B12A B8A B7A 59.60(9) . . ? B12A B8A H8A 121.7 . . ? B4A B9A B5A 60.12(9) . . ? B4A B9A B8A 60.26(9) . . ? B4A B9A H9A 121.5 . . ? B4A B9A B10A 107.97(11) . . ? B4A B9A B12A 108.06(11) . . ? B5A B9A B8A 108.11(11) . . ? B5A B9A H9A 121.9 . . ? B5A B9A B10A 59.60(9) . . ? B5A B9A B12A 107.62(11) . . ? B8A B9A H9A 121.6 . . ? B8A B9A B10A 108.05(11) . . ? B8A B9A B12A 59.91(9) . . ? B10A B9A H9A 121.8 . . ? B12A B9A H9A 121.9 . . ? B12A B9A B10A 60.03(9) . . ? B5A B10A B9A 59.77(9) . . ? B5A B10A H10A 122.0 . . ? B5A B10A B12A 107.57(11) . . ? B6A B10A B5A 59.94(9) . . ? B6A B10A B9A 107.87(12) . . ? B6A B10A H10A 121.6 . . ? B6A B10A B11A 60.09(9) . . ? B6A B10A B12A 108.02(12) . . ? B9A B10A H10A 121.9 . . ? B11A B10A B5A 107.69(11) . . ? B11A B10A B9A 107.64(11) . . ? B11A B10A H10A 121.9 . . ? B11A B10A B12A 59.89(9) . . ? B12A B10A B9A 59.80(9) . . ? B12A B10A H10A 121.9 . . ? C2A B11A B6A 59.42(9) . . ? C2A B11A B7A 58.87(9) . . ? C2A B11A B10A 105.64(11) . . ? C2A B11A H11A 124.1 . . ? C2A B11A B12A 105.28(11) . . ? B6A B11A B10A 59.79(9) . . ? B6A B11A H11A 121.3 . . ? B6A B11A B12A 108.30(12) . . ? B7A B11A B6A 108.49(11) . . ? B7A B11A B10A 108.51(12) . . ? B7A B11A H11A 121.3 . . ? B7A B11A B12A 59.89(9) . . ? B10A B11A H11A 121.9 . . ? B10A B11A B12A 60.53(9) . . ? B12A B11A H11A 122.1 . . ? B7A B12A B8A 60.39(9) . . ? B7A B12A B9A 108.00(11) . . ? B7A B12A B10A 107.72(11) . . ? B7A B12A B11A 59.87(9) . . ? B7A B12A H12A 121.7 . . ? B8A B12A B9A 59.84(9) . . ? B8A B12A B10A 108.10(11) . . ? B8A B12A H12A 121.5 . . ? B9A B12A B10A 60.17(9) . . ? B9A B12A H12A 121.8 . . ? B10A B12A H12A 121.8 . . ? B11A B12A B8A 108.11(11) . . ? B11A B12A B9A 107.67(11) . . ? B11A B12A B10A 59.57(9) . . ? B11A B12A H12A 122.0 . . ? C5B N1B B3B 165.82(14) . . ? C2B C1B B3B 61.38(9) . . ? C2B C1B B4B 110.82(11) . . ? C2B C1B B5B 110.42(11) . . ? C2B C1B B6B 60.93(9) . . ? C3B C1B C2B 118.46(11) . . ? C3B C1B B3B 117.46(12) . . ? C3B C1B B4B 120.81(12) . . ? C3B C1B B5B 121.38(12) . . ? C3B C1B B6B 117.50(12) . . ? B4B C1B B3B 61.83(9) . . ? B4B C1B B6B 113.90(11) . . ? B5B C1B B3B 113.14(11) . . ? B5B C1B B4B 62.62(9) . . ? B5B C1B B6B 62.20(9) . . ? B6B C1B B3B 113.32(11) . . ? C1B C2B B3B 61.38(9) . . ? C1B C2B B6B 60.98(9) . . ? C1B C2B B7B 110.72(11) . . ? C1B C2B B11B 110.83(11) . . ? C4B C2B C1B 118.09(12) . . ? C4B C2B B3B 117.30(12) . . ? C4B C2B B6B 117.39(11) . . ? C4B C2B B7B 121.04(12) . . ? C4B C2B B11B 121.36(12) . . ? B6B C2B B3B 113.36(11) . . ? B7B C2B B3B 61.63(9) . . ? B7B C2B B6B 114.04(11) . . ? B11B C2B B3B 113.31(11) . . ? B11B C2B B6B 62.47(9) . . ? B11B C2B B7B 62.77(9) . . ? C1B C3B H3BA 109.5 . . ? C1B C3B H3BB 109.5 . . ? C1B C3B H3BC 109.5 . . ? H3BA C3B H3BB 109.5 . . ? H3BA C3B H3BC 109.5 . . ? H3BB C3B H3BC 109.5 . . ? C2B C4B H4BA 109.5 . . ? C2B C4B H4BB 109.5 . . ? C2B C4B H4BC 109.5 . . ? H4BA C4B H4BB 109.5 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? N1B C5B S1B 178.10(14) . . ? N1B B3B C1B 118.22(12) . . ? N1B B3B C2B 118.35(12) . . ? N1B B3B B4B 123.67(13) . . ? N1B B3B B7B 123.77(13) . . ? N1B B3B B8B 129.80(13) . . ? C1B B3B B4B 58.33(9) . . ? C1B B3B B7B 104.84(11) . . ? C1B B3B B8B 105.29(11) . . ? C2B B3B C1B 57.24(8) . . ? C2B B3B B4B 104.70(11) . . ? C2B B3B B7B 58.42(9) . . ? C2B B3B B8B 105.37(11) . . ? B7B B3B B4B 108.87(12) . . ? B8B B3B B4B 60.66(9) . . ? B8B B3B B7B 60.82(10) . . ? C1B B4B B3B 59.84(8) . . ? C1B B4B H4B 124.1 . . ? C1B B4B B5B 58.50(9) . . ? C1B B4B B8B 105.18(11) . . ? C1B B4B B9B 104.92(11) . . ? B3B B4B H4B 121.6 . . ? B3B B4B B5B 108.18(11) . . ? B3B B4B B8B 59.02(9) . . ? B5B B4B H4B 121.5 . . ? B5B B4B B8B 107.90(12) . . ? B8B B4B H4B 122.6 . . ? B9B B4B B3B 107.33(12) . . ? B9B B4B H4B 122.6 . . ? B9B B4B B5B 59.96(9) . . ? B9B B4B B8B 60.04(9) . . ? C1B B5B B4B 58.88(9) . . ? C1B B5B H5B 124.3 . . ? C1B B5B B6B 59.22(9) . . ? C1B B5B B9B 105.17(11) . . ? C1B B5B B10B 105.53(11) . . ? B4B B5B H5B 121.3 . . ? B6B B5B B4B 108.40(11) . . ? B6B B5B H5B 121.4 . . ? B6B B5B B9B 108.25(12) . . ? B6B B5B B10B 59.80(9) . . ? B9B B5B B4B 59.91(9) . . ? B9B B5B H5B 122.1 . . ? B9B B5B B10B 60.64(9) . . ? B10B B5B B4B 108.67(12) . . ? B10B B5B H5B 121.9 . . ? C1B B6B B5B 58.58(9) . . ? C1B B6B H6B 124.0 . . ? C1B B6B B10B 105.39(11) . . ? C1B B6B B11B 105.22(11) . . ? C2B B6B C1B 58.09(8) . . ? C2B B6B B5B 105.29(11) . . ? C2B B6B H6B 124.2 . . ? C2B B6B B10B 105.21(11) . . ? C2B B6B B11B 58.32(9) . . ? B5B B6B H6B 122.0 . . ? B5B B6B B11B 108.16(12) . . ? B10B B6B B5B 60.25(9) . . ? B10B B6B H6B 122.6 . . ? B10B B6B B11B 60.26(9) . . ? B11B B6B H6B 122.1 . . ? C2B B7B B3B 59.95(9) . . ? C2B B7B H7B 124.2 . . ? C2B B7B B8B 105.21(11) . . ? C2B B7B B11B 58.29(9) . . ? C2B B7B B12B 104.87(11) . . ? B3B B7B H7B 121.4 . . ? B3B B7B B8B 59.09(9) . . ? B3B B7B B11B 108.30(11) . . ? B3B B7B B12B 107.64(12) . . ? B8B B7B H7B 122.4 . . ? B11B B7B H7B 121.5 . . ? B11B B7B B8B 108.12(12) . . ? B12B B7B H7B 122.4 . . ? B12B B7B B8B 60.23(9) . . ? B12B B7B B11B 60.07(9) . . ? B3B B8B B4B 60.32(9) . . ? B3B B8B B7B 60.09(9) . . ? B3B B8B H8B 121.5 . . ? B3B B8B B9B 108.16(11) . . ? B3B B8B B12B 108.03(11) . . ? B4B B8B B7B 108.02(11) . . ? B4B B8B H8B 121.7 . . ? B4B B8B B12B 107.82(11) . . ? B7B B8B H8B 121.9 . . ? B7B B8B B12B 59.72(9) . . ? B9B B8B B4B 59.77(9) . . ? B9B B8B B7B 107.74(11) . . ? B9B B8B H8B 121.8 . . ? B9B B8B B12B 60.01(9) . . ? B12B B8B H8B 121.9 . . ? B4B B9B B5B 60.14(9) . . ? B4B B9B B8B 60.19(9) . . ? B4B B9B H9B 121.5 . . ? B4B B9B B10B 108.09(12) . . ? B4B B9B B12B 108.31(11) . . ? B5B B9B B8B 108.17(11) . . ? B5B B9B H9B 121.9 . . ? B5B B9B B10B 59.68(9) . . ? B5B B9B B12B 107.82(11) . . ? B8B B9B H9B 121.5 . . ? B8B B9B B10B 108.27(11) . . ? B8B B9B B12B 60.20(9) . . ? B10B B9B H9B 121.7 . . ? B12B B9B H9B 121.6 . . ? B12B B9B B10B 60.06(9) . . ? B5B B10B B9B 59.68(9) . . ? B5B B10B H10B 122.0 . . ? B5B B10B B11B 107.76(12) . . ? B5B B10B B12B 107.53(11) . . ? B6B B10B B5B 59.95(9) . . ? B6B B10B B9B 107.61(12) . . ? B6B B10B H10B 121.7 . . ? B6B B10B B11B 60.06(9) . . ? B6B B10B B12B 107.88(11) . . ? B9B B10B H10B 122.1 . . ? B11B B10B B9B 107.49(11) . . ? B11B B10B H10B 121.9 . . ? B11B B10B B12B 59.88(9) . . ? B12B B10B B9B 59.71(9) . . ? B12B B10B H10B 121.9 . . ? C2B B11B B6B 59.20(9) . . ? C2B B11B B7B 58.95(9) . . ? C2B B11B B10B 105.44(11) . . ? C2B B11B H11B 124.2 . . ? C2B B11B B12B 105.25(11) . . ? B6B B11B B7B 108.27(11) . . ? B6B B11B B10B 59.68(9) . . ? B6B B11B H11B 121.5 . . ? B6B B11B B12B 107.99(12) . . ? B7B B11B H11B 121.3 . . ? B7B B11B B12B 59.91(9) . . ? B10B B11B B7B 108.38(12) . . ? B10B B11B H11B 122.1 . . ? B10B B11B B12B 60.39(9) . . ? B12B B11B H11B 122.2 . . ? B7B B12B B8B 60.06(9) . . ? B7B B12B B9B 107.84(11) . . ? B7B B12B B10B 107.94(11) . . ? B7B B12B B11B 60.02(9) . . ? B7B B12B H12B 121.7 . . ? B8B B12B B10B 108.08(11) . . ? B8B B12B H12B 121.7 . . ? B9B B12B B8B 59.79(9) . . ? B9B B12B B10B 60.23(9) . . ? B9B B12B H12B 121.8 . . ? B10B B12B H12B 121.7 . . ? B11B B12B B8B 107.94(11) . . ? B11B B12B B9B 107.78(11) . . ? B11B B12B B10B 59.73(9) . . ? B11B B12B H12B 121.9 . . ? 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 S1A C5A 1.5759(16) . ? N1A C5A 1.1732(19) . ? N1A B3A 1.443(2) . ? C1A C2A 1.6693(19) . ? C1A C3A 1.5161(19) . ? C1A B3A 1.741(2) . ? C1A B4A 1.713(2) . ? C1A B5A 1.701(2) . ? C1A B6A 1.721(2) . ? C2A C4A 1.5225(18) . ? C2A B3A 1.742(2) . ? C2A B6A 1.724(2) . ? C2A B7A 1.709(2) . ? C2A B11A 1.704(2) . ? C3A H3AA 0.9800 . ? C3A H3AB 0.9800 . ? C3A H3AC 0.9800 . ? C4A H4AA 0.9800 . ? C4A H4AB 0.9800 . ? C4A H4AC 0.9800 . ? B3A B4A 1.773(2) . ? B3A B7A 1.773(2) . ? B3A B8A 1.756(2) . ? B4A H4A 1.1200 . ? B4A B5A 1.777(2) . ? B4A B8A 1.782(2) . ? B4A B9A 1.771(2) . ? B5A H5A 1.1200 . ? B5A B6A 1.768(2) . ? B5A B9A 1.777(2) . ? B5A B10A 1.774(2) . ? B6A H6A 1.1200 . ? B6A B10A 1.766(2) . ? B6A B11A 1.772(2) . ? B7A H7A 1.1200 . ? B7A B8A 1.786(2) . ? B7A B11A 1.771(2) . ? B7A B12A 1.772(2) . ? B8A H8A 1.1200 . ? B8A B9A 1.778(2) . ? B8A B12A 1.779(2) . ? B9A H9A 1.1200 . ? B9A B10A 1.792(2) . ? B9A B12A 1.785(2) . ? B10A H10A 1.1200 . ? B10A B11A 1.772(2) . ? B10A B12A 1.789(2) . ? B11A H11A 1.1200 . ? B11A B12A 1.778(2) . ? B12A H12A 1.1200 . ? S1B C5B 1.5765(16) . ? N1B C5B 1.1753(19) . ? N1B B3B 1.442(2) . ? C1B C2B 1.6675(19) . ? C1B C3B 1.5199(19) . ? C1B B3B 1.741(2) . ? C1B B4B 1.713(2) . ? C1B B5B 1.706(2) . ? C1B B6B 1.718(2) . ? C2B C4B 1.5159(18) . ? C2B B3B 1.741(2) . ? C2B B6B 1.717(2) . ? C2B B7B 1.713(2) . ? C2B B11B 1.701(2) . ? C3B H3BA 0.9800 . ? C3B H3BB 0.9800 . ? C3B H3BC 0.9800 . ? C4B H4BA 0.9800 . ? C4B H4BB 0.9800 . ? C4B H4BC 0.9800 . ? B3B B4B 1.775(2) . ? B3B B7B 1.769(2) . ? B3B B8B 1.751(2) . ? B4B H4B 1.1200 . ? B4B B5B 1.777(2) . ? B4B B8B 1.781(2) . ? B4B B9B 1.773(2) . ? B5B H5B 1.1200 . ? B5B B6B 1.769(2) . ? B5B B9B 1.774(2) . ? B5B B10B 1.774(2) . ? B6B H6B 1.1200 . ? B6B B10B 1.766(2) . ? B6B B11B 1.773(2) . ? B7B H7B 1.1200 . ? B7B B8B 1.782(2) . ? B7B B11B 1.778(2) . ? B7B B12B 1.776(2) . ? B8B H8B 1.1200 . ? B8B B9B 1.778(2) . ? B8B B12B 1.785(2) . ? B9B H9B 1.1200 . ? B9B B10B 1.791(2) . ? B9B B12B 1.782(2) . ? B10B H10B 1.1200 . ? B10B B11B 1.776(2) . ? B10B B12B 1.788(2) . ? B11B H11B 1.1200 . ? B11B B12B 1.779(2) . ? B12B H12B 1.1200 . ? 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 N1A B3A B4A C1A 104.82(15) . . . . ? N1A B3A B4A B5A 138.81(14) . . . . ? N1A B3A B4A B8A -120.71(16) . . . . ? N1A B3A B4A B9A -157.71(13) . . . . ? N1A B3A B7A C2A -104.61(15) . . . . ? N1A B3A B7A B8A 120.71(16) . . . . ? N1A B3A B7A B11A -138.81(14) . . . . ? N1A B3A B7A B12A 157.49(13) . . . . ? N1A B3A B8A B4A 111.05(18) . . . . ? N1A B3A B8A B7A -111.57(18) . . . . ? N1A B3A B8A B9A 148.00(15) . . . . ? N1A B3A B8A B12A -148.28(15) . . . . ? C1A C2A B3A N1A -107.01(14) . . . . ? C1A C2A B3A B4A 35.43(10) . . . . ? C1A C2A B3A B7A 138.53(11) . . . . ? C1A C2A B3A B8A 98.47(12) . . . . ? C1A C2A B6A B5A -35.98(10) . . . . ? C1A C2A B6A B10A -98.58(12) . . . . ? C1A C2A B6A B11A -138.05(11) . . . . ? C1A C2A B7A B3A -38.39(11) . . . . ? C1A C2A B7A B8A 0.88(15) . . . . ? C1A C2A B7A B11A 102.96(12) . . . . ? C1A C2A B7A B12A 63.36(14) . . . . ? C1A C2A B11A B6A 38.57(11) . . . . ? C1A C2A B11A B7A -103.36(12) . . . . ? C1A C2A B11A B10A -0.88(14) . . . . ? C1A C2A B11A B12A -63.94(13) . . . . ? C1A B3A B4A B5A 33.99(11) . . . . ? C1A B3A B4A B8A 134.47(12) . . . . ? C1A B3A B4A B9A 97.47(12) . . . . ? C1A B3A B7A C2A 35.14(10) . . . . ? C1A B3A B7A B8A -99.54(11) . . . . ? C1A B3A B7A B11A 0.94(14) . . . . ? C1A B3A B7A B12A -62.76(13) . . . . ? C1A B3A B8A B4A -39.01(10) . . . . ? C1A B3A B8A B7A 98.37(12) . . . . ? C1A B3A B8A B9A -2.06(14) . . . . ? C1A B3A B8A B12A 61.66(14) . . . . ? C1A B4A B5A B6A 33.95(10) . . . . ? C1A B4A B5A B9A 134.92(12) . . . . ? C1A B4A B5A B10A 97.45(12) . . . . ? C1A B4A B8A B3A 39.79(10) . . . . ? C1A B4A B8A B7A 1.75(14) . . . . ? C1A B4A B8A B9A -98.76(12) . . . . ? C1A B4A B8A B12A -61.18(14) . . . . ? C1A B4A B9A B5A -38.59(10) . . . . ? C1A B4A B9A B8A 99.24(12) . . . . ? C1A B4A B9A B10A -1.71(14) . . . . ? C1A B4A B9A B12A 61.77(14) . . . . ? C1A B5A B6A C2A 35.82(10) . . . . ? C1A B5A B6A B10A 134.80(12) . . . . ? C1A B5A B6A B11A 96.85(12) . . . . ? C1A B5A B9A B4A 38.97(11) . . . . ? C1A B5A B9A B8A 1.14(15) . . . . ? C1A B5A B9A B10A -99.59(12) . . . . ? C1A B5A B9A B12A -62.14(14) . . . . ? C1A B5A B10A B6A -39.38(10) . . . . ? C1A B5A B10A B9A 99.00(12) . . . . ? C1A B5A B10A B11A -1.51(15) . . . . ? C1A B5A B10A B12A 61.67(14) . . . . ? C1A B6A B10A B5A 38.71(10) . . . . ? C1A B6A B10A B9A 1.63(14) . . . . ? C1A B6A B10A B11A -98.85(12) . . . . ? C1A B6A B10A B12A -61.57(13) . . . . ? C1A B6A B11A C2A -35.91(10) . . . . ? C1A B6A B11A B7A -2.10(14) . . . . ? C1A B6A B11A B10A 99.01(12) . . . . ? C1A B6A B11A B12A 61.39(14) . . . . ? C2A C1A B3A N1A 107.04(14) . . . . ? C2A C1A B3A B4A -138.82(12) . . . . ? C2A C1A B3A B7A -35.53(10) . . . . ? C2A C1A B3A B8A -98.68(12) . . . . ? C2A C1A B4A B3A 38.21(11) . . . . ? C2A C1A B4A B5A -103.16(12) . . . . ? C2A C1A B4A B8A -1.25(15) . . . . ? C2A C1A B4A B9A -63.70(14) . . . . ? C2A C1A B5A B4A 103.52(12) . . . . ? C2A C1A B5A B6A -38.57(11) . . . . ? C2A C1A B5A B9A 64.14(14) . . . . ? C2A C1A B5A B10A 0.99(15) . . . . ? C2A C1A B6A B5A 138.19(12) . . . . ? C2A C1A B6A B10A 98.56(11) . . . . ? C2A C1A B6A B11A 36.08(10) . . . . ? C2A B3A B4A C1A -34.96(10) . . . . ? C2A B3A B4A B5A -0.97(15) . . . . ? C2A B3A B4A B8A 99.51(12) . . . . ? C2A B3A B4A B9A 62.51(14) . . . . ? C2A B3A B7A B8A -134.68(12) . . . . ? C2A B3A B7A B11A -34.20(10) . . . . ? C2A B3A B7A B12A -97.90(12) . . . . ? C2A B3A B8A B4A -98.60(12) . . . . ? C2A B3A B8A B7A 38.78(10) . . . . ? C2A B3A B8A B9A -61.65(14) . . . . ? C2A B3A B8A B12A 2.07(14) . . . . ? C2A B6A B10A B5A 98.95(12) . . . . ? C2A B6A B10A B9A 61.87(13) . . . . ? C2A B6A B10A B11A -38.61(10) . . . . ? C2A B6A B10A B12A -1.33(14) . . . . ? C2A B6A B11A B7A 33.82(10) . . . . ? C2A B6A B11A B10A 134.93(12) . . . . ? C2A B6A B11A B12A 97.30(12) . . . . ? C2A B7A B8A B3A -39.69(10) . . . . ? C2A B7A B8A B4A -1.62(14) . . . . ? C2A B7A B8A B9A 61.37(13) . . . . ? C2A B7A B8A B12A 99.08(12) . . . . ? C2A B7A B11A B6A -34.04(10) . . . . ? C2A B7A B11A B10A -97.46(12) . . . . ? C2A B7A B11A B12A -134.92(12) . . . . ? C2A B7A B12A B8A -99.19(12) . . . . ? C2A B7A B12A B9A -61.59(13) . . . . ? C2A B7A B12A B10A 1.97(15) . . . . ? C2A B7A B12A B11A 38.81(10) . . . . ? C2A B11A B12A B7A -38.93(10) . . . . ? C2A B11A B12A B8A -1.19(15) . . . . ? C2A B11A B12A B9A 62.03(14) . . . . ? C2A B11A B12A B10A 99.59(12) . . . . ? C3A C1A C2A C4A 0.61(19) . . . . ? C3A C1A C2A B3A 107.80(14) . . . . ? C3A C1A C2A B6A -107.13(14) . . . . ? C3A C1A C2A B7A 146.41(12) . . . . ? C3A C1A C2A B11A -146.27(12) . . . . ? C3A C1A B3A N1A -2.41(19) . . . . ? C3A C1A B3A C2A -109.45(13) . . . . ? C3A C1A B3A B4A 111.73(14) . . . . ? C3A C1A B3A B7A -144.98(12) . . . . ? C3A C1A B3A B8A 151.87(12) . . . . ? C3A C1A B4A B3A -107.26(14) . . . . ? C3A C1A B4A B5A 111.37(14) . . . . ? C3A C1A B4A B8A -146.72(13) . . . . ? C3A C1A B4A B9A 150.83(12) . . . . ? C3A C1A B5A B4A -111.07(14) . . . . ? C3A C1A B5A B6A 106.84(14) . . . . ? C3A C1A B5A B9A -150.44(13) . . . . ? C3A C1A B5A B10A 146.41(13) . . . . ? C3A C1A B6A C2A 109.52(13) . . . . ? C3A C1A B6A B5A -112.29(14) . . . . ? C3A C1A B6A B10A -151.92(12) . . . . ? C3A C1A B6A B11A 145.60(12) . . . . ? C4A C2A B3A N1A 2.35(19) . . . . ? C4A C2A B3A C1A 109.36(13) . . . . ? C4A C2A B3A B4A 144.79(12) . . . . ? C4A C2A B3A B7A -112.11(13) . . . . ? C4A C2A B3A B8A -152.17(12) . . . . ? C4A C2A B6A C1A -108.99(14) . . . . ? C4A C2A B6A B5A -144.97(12) . . . . ? C4A C2A B6A B10A 152.43(12) . . . . ? C4A C2A B6A B11A 112.96(14) . . . . ? C4A C2A B7A B3A 106.56(14) . . . . ? C4A C2A B7A B8A 145.83(13) . . . . ? C4A C2A B7A B11A -112.09(15) . . . . ? C4A C2A B7A B12A -151.69(13) . . . . ? C4A C2A B11A B6A -107.18(14) . . . . ? C4A C2A B11A B7A 110.89(14) . . . . ? C4A C2A B11A B10A -146.63(13) . . . . ? C4A C2A B11A B12A 150.32(12) . . . . ? C5A N1A B3A C1A 133.2(6) . . . . ? C5A N1A B3A C2A -160.9(6) . . . . ? C5A N1A B3A B4A 64.3(7) . . . . ? C5A N1A B3A B7A -92.0(7) . . . . ? C5A N1A B3A B8A -13.6(8) . . . . ? B3A C1A C2A C4A -107.19(14) . . . . ? B3A C1A C2A B6A 145.07(11) . . . . ? B3A C1A C2A B7A 38.61(11) . . . . ? B3A C1A C2A B11A 105.93(12) . . . . ? B3A C1A B4A B5A -141.36(12) . . . . ? B3A C1A B4A B8A -39.45(10) . . . . ? B3A C1A B4A B9A -101.91(12) . . . . ? B3A C1A B5A B4A 36.79(11) . . . . ? B3A C1A B5A B6A -105.30(12) . . . . ? B3A C1A B5A B9A -2.58(15) . . . . ? B3A C1A B5A B10A -65.73(14) . . . . ? B3A C1A B6A C2A -33.24(10) . . . . ? B3A C1A B6A B5A 104.95(13) . . . . ? B3A C1A B6A B10A 65.32(14) . . . . ? B3A C1A B6A B11A 2.84(15) . . . . ? B3A C2A B6A C1A 33.16(11) . . . . ? B3A C2A B6A B5A -2.82(15) . . . . ? B3A C2A B6A B10A -65.42(14) . . . . ? B3A C2A B6A B11A -104.89(12) . . . . ? B3A C2A B7A B8A 39.26(10) . . . . ? B3A C2A B7A B11A 141.35(12) . . . . ? B3A C2A B7A B12A 101.75(12) . . . . ? B3A C2A B11A B6A 105.14(12) . . . . ? B3A C2A B11A B7A -36.79(11) . . . . ? B3A C2A B11A B10A 65.69(14) . . . . ? B3A C2A B11A B12A 2.63(15) . . . . ? B3A B4A B5A C1A -34.64(11) . . . . ? B3A B4A B5A B6A -0.69(16) . . . . ? B3A B4A B5A B9A 100.28(12) . . . . ? B3A B4A B5A B10A 62.81(14) . . . . ? B3A B4A B8A B7A -38.04(11) . . . . ? B3A B4A B8A B9A -138.55(12) . . . . ? B3A B4A B8A B12A -100.97(12) . . . . ? B3A B4A B9A B5A -101.21(12) . . . . ? B3A B4A B9A B8A 36.62(11) . . . . ? B3A B4A B9A B10A -64.33(14) . . . . ? B3A B4A B9A B12A -0.85(15) . . . . ? B3A B7A B8A B4A 38.07(11) . . . . ? B3A B7A B8A B9A 101.06(12) . . . . ? B3A B7A B8A B12A 138.78(12) . . . . ? B3A B7A B11A C2A 34.76(11) . . . . ? B3A B7A B11A B6A 0.72(15) . . . . ? B3A B7A B11A B10A -62.70(14) . . . . ? B3A B7A B11A B12A -100.16(12) . . . . ? B3A B7A B12A B8A -36.39(11) . . . . ? B3A B7A B12A B9A 1.22(15) . . . . ? B3A B7A B12A B10A 64.77(14) . . . . ? B3A B7A B12A B11A 101.62(12) . . . . ? B3A B8A B9A B4A -37.16(11) . . . . ? B3A B8A B9A B5A 0.61(15) . . . . ? B3A B8A B9A B10A 63.65(14) . . . . ? B3A B8A B9A B12A 100.90(12) . . . . ? B3A B8A B12A B7A 36.92(11) . . . . ? B3A B8A B12A B9A -100.91(12) . . . . ? B3A B8A B12A B10A -63.59(14) . . . . ? B3A B8A B12A B11A -0.58(15) . . . . ? B4A C1A C2A C4A -145.56(12) . . . . ? B4A C1A C2A B3A -38.37(11) . . . . ? B4A C1A C2A B6A 106.70(12) . . . . ? B4A C1A C2A B7A 0.24(15) . . . . ? B4A C1A C2A B11A 67.56(14) . . . . ? B4A C1A B3A N1A -114.14(15) . . . . ? B4A C1A B3A C2A 138.82(12) . . . . ? B4A C1A B3A B7A 103.28(12) . . . . ? B4A C1A B3A B8A 40.14(11) . . . . ? B4A C1A B5A B6A -142.09(12) . . . . ? B4A C1A B5A B9A -39.37(11) . . . . ? B4A C1A B5A B10A -102.52(12) . . . . ? B4A C1A B6A C2A -101.46(12) . . . . ? B4A C1A B6A B5A 36.73(11) . . . . ? B4A C1A B6A B10A -2.91(15) . . . . ? B4A C1A B6A B11A -65.38(14) . . . . ? B4A B3A B7A C2A 96.14(12) . . . . ? B4A B3A B7A B8A -38.54(11) . . . . ? B4A B3A B7A B11A 61.94(14) . . . . ? B4A B3A B7A B12A -1.76(15) . . . . ? B4A B3A B8A B7A 137.39(12) . . . . ? B4A B3A B8A B9A 36.95(11) . . . . ? B4A B3A B8A B12A 100.67(12) . . . . ? B4A B5A B6A C1A -33.75(10) . . . . ? B4A B5A B6A C2A 2.06(15) . . . . ? B4A B5A B6A B10A 101.04(13) . . . . ? B4A B5A B6A B11A 63.09(14) . . . . ? B4A B5A B9A B8A -37.83(11) . . . . ? B4A B5A B9A B10A -138.55(12) . . . . ? B4A B5A B9A B12A -101.11(12) . . . . ? B4A B5A B10A B6A -101.28(12) . . . . ? B4A B5A B10A B9A 37.11(11) . . . . ? B4A B5A B10A B11A -63.40(14) . . . . ? B4A B5A B10A B12A -0.22(15) . . . . ? B4A B8A B9A B5A 37.76(11) . . . . ? B4A B8A B9A B10A 100.81(12) . . . . ? B4A B8A B9A B12A 138.05(12) . . . . ? B4A B8A B12A B7A 100.51(12) . . . . ? B4A B8A B12A B9A -37.32(11) . . . . ? B4A B8A B12A B10A -0.01(15) . . . . ? B4A B8A B12A B11A 63.01(14) . . . . ? B4A B9A B10A B5A -37.11(11) . . . . ? B4A B9A B10A B6A 0.04(15) . . . . ? B4A B9A B10A B11A 63.48(14) . . . . ? B4A B9A B10A B12A 100.91(12) . . . . ? B4A B9A B12A B7A -0.23(15) . . . . ? B4A B9A B12A B8A 37.62(11) . . . . ? B4A B9A B12A B10A -100.75(12) . . . . ? B4A B9A B12A B11A -63.45(14) . . . . ? B5A C1A C2A C4A 146.81(13) . . . . ? B5A C1A C2A B3A -106.01(12) . . . . ? B5A C1A C2A B6A 39.06(11) . . . . ? B5A C1A C2A B7A -67.40(14) . . . . ? B5A C1A C2A B11A -0.08(15) . . . . ? B5A C1A B3A N1A -151.32(13) . . . . ? B5A C1A B3A C2A 101.64(12) . . . . ? B5A C1A B3A B4A -37.17(12) . . . . ? B5A C1A B3A B7A 66.11(14) . . . . ? B5A C1A B3A B8A 2.96(15) . . . . ? B5A C1A B4A B3A 141.36(12) . . . . ? B5A C1A B4A B8A 101.91(12) . . . . ? B5A C1A B4A B9A 39.45(10) . . . . ? B5A C1A B6A C2A -138.19(12) . . . . ? B5A C1A B6A B10A -39.63(10) . . . . ? B5A C1A B6A B11A -102.11(12) . . . . ? B5A B4A B8A B3A 100.84(12) . . . . ? B5A B4A B8A B7A 62.80(14) . . . . ? B5A B4A B8A B9A -37.70(11) . . . . ? B5A B4A B8A B12A -0.13(15) . . . . ? B5A B4A B9A B8A 137.83(12) . . . . ? B5A B4A B9A B10A 36.89(11) . . . . ? B5A B4A B9A B12A 100.36(12) . . . . ? B5A B6A B10A B9A -37.08(11) . . . . ? B5A B6A B10A B11A -137.56(12) . . . . ? B5A B6A B10A B12A -100.28(12) . . . . ? B5A B6A B11A C2A -96.92(12) . . . . ? B5A B6A B11A B7A -63.10(14) . . . . ? B5A B6A B11A B10A 38.01(11) . . . . ? B5A B6A B11A B12A 0.38(15) . . . . ? B5A B9A B10A B6A 37.15(11) . . . . ? B5A B9A B10A B11A 100.58(12) . . . . ? B5A B9A B10A B12A 138.02(12) . . . . ? B5A B9A B12A B7A 63.27(14) . . . . ? B5A B9A B12A B8A 101.12(12) . . . . ? B5A B9A B12A B10A -37.25(11) . . . . ? B5A B9A B12A B11A 0.04(15) . . . . ? B5A B10A B11A C2A 1.46(15) . . . . ? B5A B10A B11A B6A -37.81(11) . . . . ? B5A B10A B11A B7A 63.27(14) . . . . ? B5A B10A B11A B12A 100.45(12) . . . . ? B5A B10A B12A B7A -63.68(14) . . . . ? B5A B10A B12A B8A 0.14(15) . . . . ? B5A B10A B12A B9A 37.32(11) . . . . ? B5A B10A B12A B11A -100.65(12) . . . . ? B6A C1A C2A C4A 107.74(14) . . . . ? B6A C1A C2A B3A -145.07(11) . . . . ? B6A C1A C2A B7A -106.46(12) . . . . ? B6A C1A C2A B11A -39.14(11) . . . . ? B6A C1A B3A N1A 140.17(13) . . . . ? B6A C1A B3A C2A 33.13(11) . . . . ? B6A C1A B3A B4A -105.69(13) . . . . ? B6A C1A B3A B7A -2.41(15) . . . . ? B6A C1A B3A B8A -65.55(14) . . . . ? B6A C1A B4A B3A 104.84(12) . . . . ? B6A C1A B4A B5A -36.52(11) . . . . ? B6A C1A B4A B8A 65.38(14) . . . . ? B6A C1A B4A B9A 2.93(15) . . . . ? B6A C1A B5A B4A 142.09(12) . . . . ? B6A C1A B5A B9A 102.72(12) . . . . ? B6A C1A B5A B10A 39.57(10) . . . . ? B6A C2A B3A N1A -140.03(13) . . . . ? B6A C2A B3A C1A -33.02(11) . . . . ? B6A C2A B3A B4A 2.40(15) . . . . ? B6A C2A B3A B7A 105.51(12) . . . . ? B6A C2A B3A B8A 65.45(14) . . . . ? B6A C2A B7A B3A -104.74(12) . . . . ? B6A C2A B7A B8A -65.48(14) . . . . ? B6A C2A B7A B11A 36.60(11) . . . . ? B6A C2A B7A B12A -3.00(15) . . . . ? B6A C2A B11A B7A -141.93(12) . . . . ? B6A C2A B11A B10A -39.45(10) . . . . ? B6A C2A B11A B12A -102.51(12) . . . . ? B6A B5A B9A B4A 101.30(13) . . . . ? B6A B5A B9A B8A 63.48(14) . . . . ? B6A B5A B9A B10A -37.25(11) . . . . ? B6A B5A B9A B12A 0.19(15) . . . . ? B6A B5A B10A B9A 138.38(12) . . . . ? B6A B5A B10A B11A 37.88(11) . . . . ? B6A B5A B10A B12A 101.05(12) . . . . ? B6A B10A B11A C2A 39.27(10) . . . . ? B6A B10A B11A B7A 101.08(12) . . . . ? B6A B10A B11A B12A 138.26(12) . . . . ? B6A B10A B12A B7A -0.39(15) . . . . ? B6A B10A B12A B8A 63.43(14) . . . . ? B6A B10A B12A B9A 100.60(12) . . . . ? B6A B10A B12A B11A -37.37(11) . . . . ? B6A B11A B12A B7A -101.21(12) . . . . ? B6A B11A B12A B8A -63.48(14) . . . . ? B6A B11A B12A B9A -0.26(15) . . . . ? B6A B11A B12A B10A 37.30(11) . . . . ? B7A C2A B3A N1A 114.46(15) . . . . ? B7A C2A B3A C1A -138.53(11) . . . . ? B7A C2A B3A B4A -103.10(12) . . . . ? B7A C2A B3A B8A -40.06(11) . . . . ? B7A C2A B6A C1A 101.34(12) . . . . ? B7A C2A B6A B5A 65.36(14) . . . . ? B7A C2A B6A B10A 2.75(15) . . . . ? B7A C2A B6A B11A -36.72(11) . . . . ? B7A C2A B11A B6A 141.93(12) . . . . ? B7A C2A B11A B10A 102.48(12) . . . . ? B7A C2A B11A B12A 39.42(11) . . . . ? B7A B3A B4A C1A -95.85(12) . . . . ? B7A B3A B4A B5A -61.86(15) . . . . ? B7A B3A B4A B8A 38.62(11) . . . . ? B7A B3A B4A B9A 1.62(15) . . . . ? B7A B3A B8A B4A -137.39(12) . . . . ? B7A B3A B8A B9A -100.44(12) . . . . ? B7A B3A B8A B12A -36.71(11) . . . . ? B7A B8A B9A B4A -100.63(12) . . . . ? B7A B8A B9A B5A -62.87(14) . . . . ? B7A B8A B9A B10A 0.18(15) . . . . ? B7A B8A B9A B12A 37.42(10) . . . . ? B7A B8A B12A B9A -137.84(12) . . . . ? B7A B8A B12A B10A -100.52(12) . . . . ? B7A B8A B12A B11A -37.50(11) . . . . ? B7A B11A B12A B8A 37.73(11) . . . . ? B7A B11A B12A B9A 100.95(12) . . . . ? B7A B11A B12A B10A 138.51(12) . . . . ? B8A B3A B4A C1A -134.47(12) . . . . ? B8A B3A B4A B5A -100.47(12) . . . . ? B8A B3A B4A B9A -37.00(11) . . . . ? B8A B3A B7A C2A 134.68(12) . . . . ? B8A B3A B7A B11A 100.48(12) . . . . ? B8A B3A B7A B12A 36.78(11) . . . . ? B8A B4A B5A C1A -97.23(12) . . . . ? B8A B4A B5A B6A -63.27(14) . . . . ? B8A B4A B5A B9A 37.69(11) . . . . ? B8A B4A B5A B10A 0.22(15) . . . . ? B8A B4A B9A B5A -137.83(12) . . . . ? B8A B4A B9A B10A -100.95(12) . . . . ? B8A B4A B9A B12A -37.47(11) . . . . ? B8A B7A B11A C2A 97.35(12) . . . . ? B8A B7A B11A B6A 63.31(14) . . . . ? B8A B7A B11A B10A -0.10(15) . . . . ? B8A B7A B11A B12A -37.56(11) . . . . ? B8A B7A B12A B9A 37.61(11) . . . . ? B8A B7A B12A B10A 101.16(12) . . . . ? B8A B7A B12A B11A 138.01(12) . . . . ? B8A B9A B10A B5A -100.82(12) . . . . ? B8A B9A B10A B6A -63.67(14) . . . . ? B8A B9A B10A B11A -0.24(15) . . . . ? B8A B9A B10A B12A 37.19(11) . . . . ? B8A B9A B12A B7A -37.85(11) . . . . ? B8A B9A B12A B10A -138.37(12) . . . . ? B8A B9A B12A B11A -101.08(12) . . . . ? B9A B4A B5A C1A -134.92(12) . . . . ? B9A B4A B5A B6A -100.96(13) . . . . ? B9A B4A B5A B10A -37.47(11) . . . . ? B9A B4A B8A B3A 138.55(12) . . . . ? B9A B4A B8A B7A 100.51(12) . . . . ? B9A B4A B8A B12A 37.57(11) . . . . ? B9A B5A B6A C1A -97.20(12) . . . . ? B9A B5A B6A C2A -61.38(14) . . . . ? B9A B5A B6A B10A 37.60(11) . . . . ? B9A B5A B6A B11A -0.35(15) . . . . ? B9A B5A B10A B6A -138.38(12) . . . . ? B9A B5A B10A B11A -100.51(12) . . . . ? B9A B5A B10A B12A -37.33(10) . . . . ? B9A B8A B12A B7A 137.84(12) . . . . ? B9A B8A B12A B10A 37.32(11) . . . . ? B9A B8A B12A B11A 100.33(12) . . . . ? B9A B10A B11A C2A -61.59(14) . . . . ? B9A B10A B11A B6A -100.86(13) . . . . ? B9A B10A B11A B7A 0.21(15) . . . . ? B9A B10A B11A B12A 37.39(11) . . . . ? B9A B10A B12A B7A -100.99(12) . . . . ? B9A B10A B12A B8A -37.17(11) . . . . ? B9A B10A B12A B11A -137.96(12) . . . . ? B10A B5A B6A C1A -134.80(12) . . . . ? B10A B5A B6A C2A -98.98(12) . . . . ? B10A B5A B6A B11A -37.95(11) . . . . ? B10A B5A B9A B4A 138.55(12) . . . . ? B10A B5A B9A B8A 100.73(12) . . . . ? B10A B5A B9A B12A 37.44(11) . . . . ? B10A B6A B11A C2A -134.93(12) . . . . ? B10A B6A B11A B7A -101.11(12) . . . . ? B10A B6A B11A B12A -37.63(11) . . . . ? B10A B9A B12A B7A 100.52(12) . . . . ? B10A B9A B12A B8A 138.37(12) . . . . ? B10A B9A B12A B11A 37.30(11) . . . . ? B10A B11A B12A B7A -138.51(12) . . . . ? B10A B11A B12A B8A -100.78(12) . . . . ? B10A B11A B12A B9A -37.56(11) . . . . ? B11A C2A B3A N1A 151.52(13) . . . . ? B11A C2A B3A C1A -101.47(12) . . . . ? B11A C2A B3A B4A -66.04(14) . . . . ? B11A C2A B3A B7A 37.06(11) . . . . ? B11A C2A B3A B8A -3.00(15) . . . . ? B11A C2A B6A C1A 138.05(11) . . . . ? B11A C2A B6A B5A 102.08(12) . . . . ? B11A C2A B6A B10A 39.47(10) . . . . ? B11A C2A B7A B3A -141.35(12) . . . . ? B11A C2A B7A B8A -102.08(12) . . . . ? B11A C2A B7A B12A -39.60(11) . . . . ? B11A B6A B10A B5A 137.56(12) . . . . ? B11A B6A B10A B9A 100.48(12) . . . . ? B11A B6A B10A B12A 37.28(11) . . . . ? B11A B7A B8A B3A -101.11(12) . . . . ? B11A B7A B8A B4A -63.03(14) . . . . ? B11A B7A B8A B9A -0.05(15) . . . . ? B11A B7A B8A B12A 37.67(11) . . . . ? B11A B7A B12A B8A -138.01(12) . . . . ? B11A B7A B12A B9A -100.40(12) . . . . ? B11A B7A B12A B10A -36.84(11) . . . . ? B11A B10A B12A B7A 36.97(11) . . . . ? B11A B10A B12A B8A 100.79(12) . . . . ? B11A B10A B12A B9A 137.96(12) . . . . ? B12A B7A B8A B3A -138.78(12) . . . . ? B12A B7A B8A B4A -100.70(12) . . . . ? B12A B7A B8A B9A -37.71(11) . . . . ? B12A B7A B11A C2A 134.92(12) . . . . ? B12A B7A B11A B6A 100.88(12) . . . . ? B12A B7A B11A B10A 37.46(11) . . . . ? B12A B8A B9A B4A -138.05(12) . . . . ? B12A B8A B9A B5A -100.29(12) . . . . ? B12A B8A B9A B10A -37.25(11) . . . . ? B12A B9A B10A B5A -138.02(12) . . . . ? B12A B9A B10A B6A -100.87(12) . . . . ? B12A B9A B10A B11A -37.43(11) . . . . ? B12A B10A B11A C2A -98.99(12) . . . . ? B12A B10A B11A B6A -138.26(12) . . . . ? B12A B10A B11A B7A -37.18(11) . . . . ? N1B B3B B4B C1B 104.87(15) . . . . ? N1B B3B B4B B5B 139.10(14) . . . . ? N1B B3B B4B B8B -120.52(16) . . . . ? N1B B3B B4B B9B -157.62(13) . . . . ? N1B B3B B7B C2B -105.04(15) . . . . ? N1B B3B B7B B8B 120.57(16) . . . . ? N1B B3B B7B B11B -138.85(14) . . . . ? N1B B3B B7B B12B 157.66(13) . . . . ? N1B B3B B8B B4B 111.07(18) . . . . ? N1B B3B B8B B7B -111.31(18) . . . . ? N1B B3B B8B B9B 148.25(15) . . . . ? N1B B3B B8B B12B -148.27(15) . . . . ? C1B C2B B3B N1B -106.97(14) . . . . ? C1B C2B B3B B4B 35.48(10) . . . . ? C1B C2B B3B B7B 138.84(11) . . . . ? C1B C2B B3B B8B 98.53(12) . . . . ? C1B C2B B6B B5B -36.21(10) . . . . ? C1B C2B B6B B10B -98.90(12) . . . . ? C1B C2B B6B B11B -138.39(11) . . . . ? C1B C2B B7B B3B -38.15(11) . . . . ? C1B C2B B7B B8B 1.29(15) . . . . ? C1B C2B B7B B11B 103.46(12) . . . . ? C1B C2B B7B B12B 63.89(14) . . . . ? C1B C2B B11B B6B 38.41(11) . . . . ? C1B C2B B11B B7B -103.30(12) . . . . ? C1B C2B B11B B10B -0.85(14) . . . . ? C1B C2B B11B B12B -63.72(14) . . . . ? C1B B3B B4B B5B 34.22(10) . . . . ? C1B B3B B4B B8B 134.60(12) . . . . ? C1B B3B B4B B9B 97.51(12) . . . . ? C1B B3B B7B C2B 34.93(10) . . . . ? C1B B3B B7B B8B -99.47(12) . . . . ? C1B B3B B7B B11B 1.12(15) . . . . ? C1B B3B B7B B12B -62.38(13) . . . . ? C1B B3B B8B B4B -38.91(10) . . . . ? C1B B3B B8B B7B 98.71(12) . . . . ? C1B B3B B8B B9B -1.73(15) . . . . ? C1B B3B B8B B12B 61.75(14) . . . . ? C1B B4B B5B B6B 33.81(10) . . . . ? C1B B4B B5B B9B 134.69(12) . . . . ? C1B B4B B5B B10B 97.25(12) . . . . ? C1B B4B B8B B3B 39.63(10) . . . . ? C1B B4B B8B B7B 1.72(14) . . . . ? C1B B4B B8B B9B -98.72(12) . . . . ? C1B B4B B8B B12B -61.38(14) . . . . ? C1B B4B B9B B5B -38.85(10) . . . . ? C1B B4B B9B B8B 99.16(12) . . . . ? C1B B4B B9B B10B -1.97(14) . . . . ? C1B B4B B9B B12B 61.62(13) . . . . ? C1B B5B B6B C2B 35.99(10) . . . . ? C1B B5B B6B B10B 135.02(12) . . . . ? C1B B5B B6B B11B 97.09(12) . . . . ? C1B B5B B9B B4B 39.09(10) . . . . ? C1B B5B B9B B8B 1.43(15) . . . . ? C1B B5B B9B B10B -99.54(12) . . . . ? C1B B5B B9B B12B -62.21(14) . . . . ? C1B B5B B10B B6B -39.07(10) . . . . ? C1B B5B B10B B9B 98.94(12) . . . . ? C1B B5B B10B B11B -1.33(15) . . . . ? C1B B5B B10B B12B 61.84(14) . . . . ? C1B B6B B10B B5B 38.73(10) . . . . ? C1B B6B B10B B9B 1.44(14) . . . . ? C1B B6B B10B B11B -98.99(12) . . . . ? C1B B6B B10B B12B -61.58(13) . . . . ? C1B B6B B11B C2B -35.75(10) . . . . ? C1B B6B B11B B7B -1.76(14) . . . . ? C1B B6B B11B B10B 99.29(12) . . . . ? C1B B6B B11B B12B 61.63(14) . . . . ? C2B C1B B3B N1B 107.18(14) . . . . ? C2B C1B B3B B4B -138.73(11) . . . . ? C2B C1B B3B B7B -35.45(10) . . . . ? C2B C1B B3B B8B -98.68(12) . . . . ? C2B C1B B4B B3B 38.28(11) . . . . ? C2B C1B B4B B5B -102.91(12) . . . . ? C2B C1B B4B B8B -0.95(14) . . . . ? C2B C1B B4B B9B -63.36(13) . . . . ? C2B C1B B5B B4B 103.55(12) . . . . ? C2B C1B B5B B6B -38.52(11) . . . . ? C2B C1B B5B B9B 63.97(14) . . . . ? C2B C1B B5B B10B 0.83(15) . . . . ? C2B C1B B6B B5B 138.11(11) . . . . ? C2B C1B B6B B10B 98.57(11) . . . . ? C2B C1B B6B B11B 35.85(10) . . . . ? C2B B3B B4B C1B -34.99(10) . . . . ? C2B B3B B4B B5B -0.77(14) . . . . ? C2B B3B B4B B8B 99.61(12) . . . . ? C2B B3B B4B B9B 62.52(13) . . . . ? C2B B3B B7B B8B -134.40(11) . . . . ? C2B B3B B7B B11B -33.81(10) . . . . ? C2B B3B B7B B12B -97.31(12) . . . . ? C2B B3B B8B B4B -98.47(12) . . . . ? C2B B3B B8B B7B 39.15(10) . . . . ? C2B B3B B8B B9B -61.30(14) . . . . ? C2B B3B B8B B12B 2.18(14) . . . . ? C2B B6B B10B B5B 99.17(12) . . . . ? C2B B6B B10B B9B 61.88(13) . . . . ? C2B B6B B10B B11B -38.55(10) . . . . ? C2B B6B B10B B12B -1.14(14) . . . . ? C2B B6B B11B B7B 33.99(10) . . . . ? C2B B6B B11B B10B 135.04(12) . . . . ? C2B B6B B11B B12B 97.37(12) . . . . ? C2B B7B B8B B3B -39.86(10) . . . . ? C2B B7B B8B B4B -1.85(15) . . . . ? C2B B7B B8B B9B 61.29(14) . . . . ? C2B B7B B8B B12B 98.68(12) . . . . ? C2B B7B B11B B6B -34.09(10) . . . . ? C2B B7B B11B B10B -97.32(12) . . . . ? C2B B7B B11B B12B -134.73(12) . . . . ? C2B B7B B12B B8B -99.25(12) . . . . ? C2B B7B B12B B9B -61.94(14) . . . . ? C2B B7B B12B B10B 1.70(15) . . . . ? C2B B7B B12B B11B 38.71(10) . . . . ? C2B B11B B12B B7B -39.11(10) . . . . ? C2B B11B B12B B8B -1.53(15) . . . . ? C2B B11B B12B B9B 61.63(14) . . . . ? C2B B11B B12B B10B 99.35(12) . . . . ? C3B C1B C2B C4B 0.04(19) . . . . ? C3B C1B C2B B3B 107.57(14) . . . . ? C3B C1B C2B B6B -107.43(14) . . . . ? C3B C1B C2B B7B 145.82(13) . . . . ? C3B C1B C2B B11B -146.49(12) . . . . ? C3B C1B B3B N1B -1.97(19) . . . . ? C3B C1B B3B C2B -109.16(13) . . . . ? C3B C1B B3B B4B 112.11(14) . . . . ? C3B C1B B3B B7B -144.61(12) . . . . ? C3B C1B B3B B8B 152.16(12) . . . . ? C3B C1B B4B B3B -106.84(14) . . . . ? C3B C1B B4B B5B 111.96(14) . . . . ? C3B C1B B4B B8B -146.08(13) . . . . ? C3B C1B B4B B9B 151.52(12) . . . . ? C3B C1B B5B B4B -111.08(14) . . . . ? C3B C1B B5B B6B 106.84(14) . . . . ? C3B C1B B5B B9B -150.67(13) . . . . ? C3B C1B B5B B10B 146.19(13) . . . . ? C3B C1B B6B C2B 108.98(13) . . . . ? C3B C1B B6B B5B -112.91(14) . . . . ? C3B C1B B6B B10B -152.44(12) . . . . ? C3B C1B B6B B11B 144.84(12) . . . . ? C4B C2B B3B N1B 1.81(19) . . . . ? C4B C2B B3B C1B 108.78(13) . . . . ? C4B C2B B3B B4B 144.25(12) . . . . ? C4B C2B B3B B7B -112.38(14) . . . . ? C4B C2B B3B B8B -152.70(12) . . . . ? C4B C2B B6B C1B -108.60(14) . . . . ? C4B C2B B6B B5B -144.81(12) . . . . ? C4B C2B B6B B10B 152.50(12) . . . . ? C4B C2B B6B B11B 113.02(14) . . . . ? C4B C2B B7B B3B 106.46(14) . . . . ? C4B C2B B7B B8B 145.90(13) . . . . ? C4B C2B B7B B11B -111.93(15) . . . . ? C4B C2B B7B B12B -151.50(13) . . . . ? C4B C2B B11B B6B -106.85(14) . . . . ? C4B C2B B11B B7B 111.44(14) . . . . ? C4B C2B B11B B10B -146.11(12) . . . . ? C4B C2B B11B B12B 151.02(12) . . . . ? C5B N1B B3B C1B 159.6(6) . . . . ? C5B N1B B3B C2B -134.5(6) . . . . ? C5B N1B B3B B4B 90.6(6) . . . . ? C5B N1B B3B B7B -65.3(7) . . . . ? C5B N1B B3B B8B 12.8(7) . . . . ? B3B C1B C2B C4B -107.52(14) . . . . ? B3B C1B C2B B6B 145.00(11) . . . . ? B3B C1B C2B B7B 38.25(11) . . . . ? B3B C1B C2B B11B 105.94(12) . . . . ? B3B C1B B4B B5B -141.19(12) . . . . ? B3B C1B B4B B8B -39.23(10) . . . . ? B3B C1B B4B B9B -101.64(12) . . . . ? B3B C1B B5B B4B 36.93(11) . . . . ? B3B C1B B5B B6B -105.15(12) . . . . ? B3B C1B B5B B9B -2.66(15) . . . . ? B3B C1B B5B B10B -65.80(14) . . . . ? B3B C1B B6B C2B -33.25(11) . . . . ? B3B C1B B6B B5B 104.86(12) . . . . ? B3B C1B B6B B10B 65.33(14) . . . . ? B3B C1B B6B B11B 2.61(15) . . . . ? B3B C2B B6B C1B 33.26(11) . . . . ? B3B C2B B6B B5B -2.95(15) . . . . ? B3B C2B B6B B10B -65.65(14) . . . . ? B3B C2B B6B B11B -105.13(12) . . . . ? B3B C2B B7B B8B 39.44(10) . . . . ? B3B C2B B7B B11B 141.61(12) . . . . ? B3B C2B B7B B12B 102.04(12) . . . . ? B3B C2B B11B B6B 105.20(12) . . . . ? B3B C2B B11B B7B -36.51(11) . . . . ? B3B C2B B11B B10B 65.94(14) . . . . ? B3B C2B B11B B12B 3.07(15) . . . . ? B3B B4B B5B C1B -34.77(10) . . . . ? B3B B4B B5B B6B -0.96(15) . . . . ? B3B B4B B5B B9B 99.92(12) . . . . ? B3B B4B B5B B10B 62.47(14) . . . . ? B3B B4B B8B B7B -37.91(11) . . . . ? B3B B4B B8B B9B -138.35(12) . . . . ? B3B B4B B8B B12B -101.01(12) . . . . ? B3B B4B B9B B5B -101.37(12) . . . . ? B3B B4B B9B B8B 36.65(11) . . . . ? B3B B4B B9B B10B -64.49(14) . . . . ? B3B B4B B9B B12B -0.90(15) . . . . ? B3B B7B B8B B4B 38.01(11) . . . . ? B3B B7B B8B B9B 101.15(12) . . . . ? B3B B7B B8B B12B 138.54(12) . . . . ? B3B B7B B11B C2B 34.49(11) . . . . ? B3B B7B B11B B6B 0.40(15) . . . . ? B3B B7B B11B B10B -62.83(14) . . . . ? B3B B7B B11B B12B -100.24(13) . . . . ? B3B B7B B12B B8B -36.59(11) . . . . ? B3B B7B B12B B9B 0.73(15) . . . . ? B3B B7B B12B B10B 64.36(14) . . . . ? B3B B7B B12B B11B 101.37(12) . . . . ? B3B B8B B9B B4B -37.42(11) . . . . ? B3B B8B B9B B5B 0.21(15) . . . . ? B3B B8B B9B B10B 63.39(14) . . . . ? B3B B8B B9B B12B 100.77(12) . . . . ? B3B B8B B12B B7B 37.12(11) . . . . ? B3B B8B B12B B9B -100.98(12) . . . . ? B3B B8B B12B B10B -63.59(14) . . . . ? B3B B8B B12B B11B -0.44(15) . . . . ? B4B C1B C2B C4B -146.00(12) . . . . ? B4B C1B C2B B3B -38.47(11) . . . . ? B4B C1B C2B B6B 106.53(12) . . . . ? B4B C1B C2B B7B -0.22(15) . . . . ? B4B C1B C2B B11B 67.47(14) . . . . ? B4B C1B B3B N1B -114.09(15) . . . . ? B4B C1B B3B C2B 138.73(11) . . . . ? B4B C1B B3B B7B 103.28(12) . . . . ? B4B C1B B3B B8B 40.05(11) . . . . ? B4B C1B B5B B6B -142.07(12) . . . . ? B4B C1B B5B B9B -39.59(11) . . . . ? B4B C1B B5B B10B -102.72(12) . . . . ? B4B C1B B6B C2B -101.45(12) . . . . ? B4B C1B B6B B5B 36.66(11) . . . . ? B4B C1B B6B B10B -2.88(15) . . . . ? B4B C1B B6B B11B -65.60(14) . . . . ? B4B B3B B7B C2B 96.01(12) . . . . ? B4B B3B B7B B8B -38.39(11) . . . . ? B4B B3B B7B B11B 62.20(14) . . . . ? B4B B3B B7B B12B -1.30(15) . . . . ? B4B B3B B8B B7B 137.62(12) . . . . ? B4B B3B B8B B9B 37.18(11) . . . . ? B4B B3B B8B B12B 100.66(12) . . . . ? B4B B5B B6B C1B -33.68(10) . . . . ? B4B B5B B6B C2B 2.31(15) . . . . ? B4B B5B B6B B10B 101.34(12) . . . . ? B4B B5B B6B B11B 63.41(14) . . . . ? B4B B5B B9B B8B -37.66(11) . . . . ? B4B B5B B9B B10B -138.63(12) . . . . ? B4B B5B B9B B12B -101.30(12) . . . . ? B4B B5B B10B B6B -100.88(12) . . . . ? B4B B5B B10B B9B 37.13(11) . . . . ? B4B B5B B10B B11B -63.14(14) . . . . ? B4B B5B B10B B12B 0.02(15) . . . . ? B4B B8B B9B B5B 37.63(11) . . . . ? B4B B8B B9B B10B 100.81(13) . . . . ? B4B B8B B9B B12B 138.19(12) . . . . ? B4B B8B B12B B7B 100.87(12) . . . . ? B4B B8B B12B B9B -37.23(11) . . . . ? B4B B8B B12B B10B 0.16(15) . . . . ? B4B B8B B12B B11B 63.31(14) . . . . ? B4B B9B B10B B5B -37.08(11) . . . . ? B4B B9B B10B B6B 0.33(15) . . . . ? B4B B9B B10B B11B 63.65(14) . . . . ? B4B B9B B10B B12B 101.15(12) . . . . ? B4B B9B B12B B7B 0.11(15) . . . . ? B4B B9B B12B B8B 37.54(11) . . . . ? B4B B9B B12B B10B -100.76(13) . . . . ? B4B B9B B12B B11B -63.27(14) . . . . ? B5B C1B C2B C4B 146.54(12) . . . . ? B5B C1B C2B B3B -105.93(12) . . . . ? B5B C1B C2B B6B 39.07(11) . . . . ? B5B C1B C2B B7B -67.68(14) . . . . ? B5B C1B C2B B11B 0.01(15) . . . . ? B5B C1B B3B N1B -151.33(13) . . . . ? B5B C1B B3B C2B 101.48(12) . . . . ? B5B C1B B3B B4B -37.24(11) . . . . ? B5B C1B B3B B7B 66.03(14) . . . . ? B5B C1B B3B B8B 2.80(15) . . . . ? B5B C1B B4B B3B 141.19(12) . . . . ? B5B C1B B4B B8B 101.96(12) . . . . ? B5B C1B B4B B9B 39.56(10) . . . . ? B5B C1B B6B C2B -138.11(11) . . . . ? B5B C1B B6B B10B -39.53(10) . . . . ? B5B C1B B6B B11B -102.25(12) . . . . ? B5B B4B B8B B3B 100.86(12) . . . . ? B5B B4B B8B B7B 62.95(14) . . . . ? B5B B4B B8B B9B -37.49(11) . . . . ? B5B B4B B8B B12B -0.15(15) . . . . ? B5B B4B B9B B8B 138.01(12) . . . . ? B5B B4B B9B B10B 36.88(10) . . . . ? B5B B4B B9B B12B 100.46(12) . . . . ? B5B B6B B10B B9B -37.29(11) . . . . ? B5B B6B B10B B11B -137.72(12) . . . . ? B5B B6B B10B B12B -100.31(12) . . . . ? B5B B6B B11B C2B -97.11(12) . . . . ? B5B B6B B11B B7B -63.12(14) . . . . ? B5B B6B B11B B10B 37.93(11) . . . . ? B5B B6B B11B B12B 0.27(15) . . . . ? B5B B9B B10B B6B 37.41(11) . . . . ? B5B B9B B10B B11B 100.73(12) . . . . ? B5B B9B B10B B12B 138.23(12) . . . . ? B5B B9B B12B B7B 63.72(14) . . . . ? B5B B9B B12B B8B 101.15(12) . . . . ? B5B B9B B12B B10B -37.16(11) . . . . ? B5B B9B B12B B11B 0.34(15) . . . . ? B5B B10B B11B C2B 1.33(15) . . . . ? B5B B10B B11B B6B -37.70(11) . . . . ? B5B B10B B11B B7B 63.16(14) . . . . ? B5B B10B B11B B12B 100.36(12) . . . . ? B5B B10B B12B B7B -63.61(14) . . . . ? B5B B10B B12B B8B -0.12(15) . . . . ? B5B B10B B12B B9B 37.09(11) . . . . ? B5B B10B B12B B11B -100.75(12) . . . . ? B6B C1B C2B C4B 107.47(14) . . . . ? B6B C1B C2B B3B -145.00(11) . . . . ? B6B C1B C2B B7B -106.75(12) . . . . ? B6B C1B C2B B11B -39.06(11) . . . . ? B6B C1B B3B N1B 140.27(13) . . . . ? B6B C1B B3B C2B 33.09(11) . . . . ? B6B C1B B3B B4B -105.64(13) . . . . ? B6B C1B B3B B7B -2.36(15) . . . . ? B6B C1B B3B B8B -65.60(14) . . . . ? B6B C1B B4B B3B 104.70(12) . . . . ? B6B C1B B4B B5B -36.49(11) . . . . ? B6B C1B B4B B8B 65.47(14) . . . . ? B6B C1B B4B B9B 3.07(15) . . . . ? B6B C1B B5B B4B 142.07(12) . . . . ? B6B C1B B5B B9B 102.49(12) . . . . ? B6B C1B B5B B10B 39.35(10) . . . . ? B6B C2B B3B N1B -140.08(13) . . . . ? B6B C2B B3B C1B -33.11(11) . . . . ? B6B C2B B3B B4B 2.36(15) . . . . ? B6B C2B B3B B7B 105.73(12) . . . . ? B6B C2B B3B B8B 65.41(14) . . . . ? B6B C2B B7B B3B -104.62(12) . . . . ? B6B C2B B7B B8B -65.18(14) . . . . ? B6B C2B B7B B11B 36.99(11) . . . . ? B6B C2B B7B B12B -2.58(15) . . . . ? B6B C2B B11B B7B -141.71(11) . . . . ? B6B C2B B11B B10B -39.26(10) . . . . ? B6B C2B B11B B12B -102.13(12) . . . . ? B6B B5B B9B B4B 101.13(12) . . . . ? B6B B5B B9B B8B 63.47(14) . . . . ? B6B B5B B9B B10B -37.50(11) . . . . ? B6B B5B B9B B12B -0.18(15) . . . . ? B6B B5B B10B B9B 138.01(12) . . . . ? B6B B5B B10B B11B 37.74(11) . . . . ? B6B B5B B10B B12B 100.91(12) . . . . ? B6B B10B B11B C2B 39.03(10) . . . . ? B6B B10B B11B B7B 100.86(12) . . . . ? B6B B10B B11B B12B 138.06(12) . . . . ? B6B B10B B12B B7B -0.35(15) . . . . ? B6B B10B B12B B8B 63.15(14) . . . . ? B6B B10B B12B B9B 100.35(12) . . . . ? B6B B10B B12B B11B -37.49(10) . . . . ? B6B B11B B12B B7B -101.11(12) . . . . ? B6B B11B B12B B8B -63.53(14) . . . . ? B6B B11B B12B B9B -0.37(15) . . . . ? B6B B11B B12B B10B 37.35(11) . . . . ? B7B C2B B3B N1B 114.19(15) . . . . ? B7B C2B B3B C1B -138.84(11) . . . . ? B7B C2B B3B B4B -103.37(12) . . . . ? B7B C2B B3B B8B -40.32(11) . . . . ? B7B C2B B6B C1B 101.28(12) . . . . ? B7B C2B B6B B5B 65.07(14) . . . . ? B7B C2B B6B B10B 2.38(15) . . . . ? B7B C2B B6B B11B -37.10(11) . . . . ? B7B C2B B11B B6B 141.71(11) . . . . ? B7B C2B B11B B10B 102.45(12) . . . . ? B7B C2B B11B B12B 39.58(11) . . . . ? B7B B3B B4B C1B -96.15(12) . . . . ? B7B B3B B4B B5B -61.92(14) . . . . ? B7B B3B B4B B8B 38.46(11) . . . . ? B7B B3B B4B B9B 1.36(15) . . . . ? B7B B3B B8B B4B -137.62(12) . . . . ? B7B B3B B8B B9B -100.44(12) . . . . ? B7B B3B B8B B12B -36.96(11) . . . . ? B7B B8B B9B B4B -100.93(12) . . . . ? B7B B8B B9B B5B -63.30(14) . . . . ? B7B B8B B9B B10B -0.12(15) . . . . ? B7B B8B B9B B12B 37.26(10) . . . . ? B7B B8B B12B B9B -138.11(12) . . . . ? B7B B8B B12B B10B -100.71(12) . . . . ? B7B B8B B12B B11B -37.57(11) . . . . ? B7B B11B B12B B8B 37.58(11) . . . . ? B7B B11B B12B B9B 100.74(12) . . . . ? B7B B11B B12B B10B 138.46(12) . . . . ? B8B B3B B4B C1B -134.60(12) . . . . ? B8B B3B B4B B5B -100.38(12) . . . . ? B8B B3B B4B B9B -37.10(11) . . . . ? B8B B3B B7B C2B 134.40(11) . . . . ? B8B B3B B7B B11B 100.59(12) . . . . ? B8B B3B B7B B12B 37.09(11) . . . . ? B8B B4B B5B C1B -97.17(12) . . . . ? B8B B4B B5B B6B -63.36(14) . . . . ? B8B B4B B5B B9B 37.52(11) . . . . ? B8B B4B B5B B10B 0.08(15) . . . . ? B8B B4B B9B B5B -138.01(12) . . . . ? B8B B4B B9B B10B -101.13(12) . . . . ? B8B B4B B9B B12B -37.55(11) . . . . ? B8B B7B B11B C2B 97.03(12) . . . . ? B8B B7B B11B B6B 62.94(14) . . . . ? B8B B7B B11B B10B -0.29(15) . . . . ? B8B B7B B11B B12B -37.70(11) . . . . ? B8B B7B B12B B9B 37.31(11) . . . . ? B8B B7B B12B B10B 100.95(12) . . . . ? B8B B7B B12B B11B 137.96(12) . . . . ? B8B B9B B10B B5B -100.79(12) . . . . ? B8B B9B B10B B6B -63.38(14) . . . . ? B8B B9B B10B B11B -0.06(15) . . . . ? B8B B9B B10B B12B 37.43(11) . . . . ? B8B B9B B12B B7B -37.43(11) . . . . ? B8B B9B B12B B10B -138.31(12) . . . . ? B8B B9B B12B B11B -100.81(12) . . . . ? B9B B4B B5B C1B -134.69(12) . . . . ? B9B B4B B5B B6B -100.88(13) . . . . ? B9B B4B B5B B10B -37.45(11) . . . . ? B9B B4B B8B B3B 138.35(12) . . . . ? B9B B4B B8B B7B 100.44(12) . . . . ? B9B B4B B8B B12B 37.34(11) . . . . ? B9B B5B B6B C1B -97.14(12) . . . . ? B9B B5B B6B C2B -61.16(14) . . . . ? B9B B5B B6B B10B 37.88(11) . . . . ? B9B B5B B6B B11B -0.06(15) . . . . ? B9B B5B B10B B6B -138.01(12) . . . . ? B9B B5B B10B B11B -100.27(12) . . . . ? B9B B5B B10B B12B -37.10(11) . . . . ? B9B B8B B12B B7B 138.11(12) . . . . ? B9B B8B B12B B10B 37.40(11) . . . . ? B9B B8B B12B B11B 100.54(12) . . . . ? B9B B10B B11B C2B -61.61(14) . . . . ? B9B B10B B11B B6B -100.64(12) . . . . ? B9B B10B B11B B7B 0.22(15) . . . . ? B9B B10B B11B B12B 37.42(11) . . . . ? B9B B10B B12B B7B -100.70(12) . . . . ? B9B B10B B12B B8B -37.21(11) . . . . ? B9B B10B B12B B11B -137.84(12) . . . . ? B10B B5B B6B C1B -135.02(12) . . . . ? B10B B5B B6B C2B -99.03(12) . . . . ? B10B B5B B6B B11B -37.93(11) . . . . ? B10B B5B B9B B4B 138.63(12) . . . . ? B10B B5B B9B B8B 100.97(12) . . . . ? B10B B5B B9B B12B 37.33(11) . . . . ? B10B B6B B11B C2B -135.04(12) . . . . ? B10B B6B B11B B7B -101.05(12) . . . . ? B10B B6B B11B B12B -37.66(11) . . . . ? B10B B9B B12B B7B 100.88(12) . . . . ? B10B B9B B12B B8B 138.31(12) . . . . ? B10B B9B B12B B11B 37.50(11) . . . . ? B10B B11B B12B B7B -138.46(12) . . . . ? B10B B11B B12B B8B -100.88(12) . . . . ? B10B B11B B12B B9B -37.72(11) . . . . ? B11B C2B B3B N1B 151.15(13) . . . . ? B11B C2B B3B C1B -101.88(12) . . . . ? B11B C2B B3B B4B -66.41(14) . . . . ? B11B C2B B3B B7B 36.96(11) . . . . ? B11B C2B B3B B8B -3.36(15) . . . . ? B11B C2B B6B C1B 138.39(11) . . . . ? B11B C2B B6B B5B 102.18(12) . . . . ? B11B C2B B6B B10B 39.48(10) . . . . ? B11B C2B B7B B3B -141.61(12) . . . . ? B11B C2B B7B B8B -102.17(12) . . . . ? B11B C2B B7B B12B -39.57(11) . . . . ? B11B B6B B10B B5B 137.72(12) . . . . ? B11B B6B B10B B9B 100.43(12) . . . . ? B11B B6B B10B B12B 37.41(10) . . . . ? B11B B7B B8B B3B -100.90(12) . . . . ? B11B B7B B8B B4B -62.89(14) . . . . ? B11B B7B B8B B9B 0.25(15) . . . . ? B11B B7B B8B B12B 37.64(11) . . . . ? B11B B7B B12B B8B -137.96(12) . . . . ? B11B B7B B12B B9B -100.65(12) . . . . ? B11B B7B B12B B10B -37.01(11) . . . . ? B11B B10B B12B B7B 37.14(11) . . . . ? B11B B10B B12B B8B 100.64(12) . . . . ? B11B B10B B12B B9B 137.84(12) . . . . ? B12B B7B B8B B3B -138.54(12) . . . . ? B12B B7B B8B B4B -100.53(12) . . . . ? B12B B7B B8B B9B -37.39(11) . . . . ? B12B B7B B11B C2B 134.73(12) . . . . ? B12B B7B B11B B6B 100.64(12) . . . . ? B12B B7B B11B B10B 37.41(11) . . . . ? B12B B8B B9B B4B -138.19(12) . . . . ? B12B B8B B9B B5B -100.55(12) . . . . ? B12B B8B B9B B10B -37.37(11) . . . . ? B12B B9B B10B B5B -138.23(12) . . . . ? B12B B9B B10B B6B -100.81(12) . . . . ? B12B B9B B10B B11B -37.50(11) . . . . ? B12B B10B B11B C2B -99.03(12) . . . . ? B12B B10B B11B B6B -138.06(12) . . . . ? B12B B10B B11B B7B -37.20(11) . . . . ?