#------------------------------------------------------------------------------ #$Date: 2024-08-05 21:01:50 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293754 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571744.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_1571744 loop_ _publ_author_name 'Zhu, Mengjie' 'Wang, Puzhao' 'Wu, Zhengqiu' 'Zhong, Yangfa' 'Su, Laiman' 'Xin, Yuquan' 'Spokoyny, Alexander M.' 'Zou, Chao' 'Mu, Xin' _publ_section_title ; A Pd-catalyzed route to carborane-fused boron heterocycles. ; _journal_issue 27 _journal_name_full 'Chemical science' _journal_page_first 10392 _journal_page_last 10401 _journal_paper_doi 10.1039/d4sc02214a _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C17 H24 B10 N2 O3' _chemical_formula_sum 'C17 H24 B10 N2 O3' _chemical_formula_weight 412.48 _chemical_name_systematic 123 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2023-11-01 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-01-04 deposited with the CCDC. 2024-05-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.430(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.712(2) _cell_length_b 11.259(3) _cell_length_c 19.629(3) _cell_measurement_reflns_used 238 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 67.60 _cell_measurement_theta_min 28.29 _cell_volume 2146.3(8) _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 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 193.00 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0865 _diffrn_reflns_av_unetI/netI 0.0731 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 15785 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.031 _diffrn_reflns_theta_min 4.527 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.600 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.4979 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1428 before and 0.0837 after correction. The Ratio of minimum to maximum transmission is 0.6611. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.276 _exptl_crystal_description block _exptl_crystal_F_000 856 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.453 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.073 _refine_ls_extinction_coef 0.0030(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 302 _refine_ls_number_reflns 3870 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0922 _refine_ls_R_factor_gt 0.0685 _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^)+(0.1262P)^2^+0.2895P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1879 _refine_ls_wR_factor_ref 0.2056 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2780 _reflns_number_total 3870 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cu_20231031_zm_hdlg_wpz_0m_a.res in P2(1)/n cu_20231031_zm_hdlg_wpz_0m.res created by SHELXL-2018/3 at 16:06:52 on 01-Nov-2023 REM Old TITL cu_20231031_ZM_HDLG_WPZ_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.184, Rweak 0.009, Alpha 0.025 REM 0.362 for 209 systematic absences, Orientation as input REM Formula found by SHELXT: C28 N2 O2 CELL 1.54178 9.7124 11.259 19.6287 90 90.43 90 ZERR 4 0.0022 0.0025 0.0032 0 0.013 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H B N O UNIT 68 96 40 8 12 SIMU 0.001 0.002 2 O3A L.S. 4 0 0 PLAN 5 SIZE 0.11 0.12 0.13 TEMP -80.15 CONF BOND list 4 fmap 2 53 MORE -1 ACTA BOND $H REM REM REM WGHT 0.126200 0.289500 EXTI 0.002969 FVAR 0.54614 0.81002 N1 4 0.324358 0.291579 0.698183 11.00000 0.02487 0.02466 = 0.04228 -0.00538 -0.00739 0.00194 O1 5 0.176262 -0.029395 0.497967 11.00000 0.03712 0.03573 = 0.03849 -0.00681 -0.00819 -0.00268 C1 1 0.700795 0.257614 0.796460 11.00000 0.02882 0.02829 = 0.04430 -0.00488 -0.00881 0.00600 AFIX 153 H1 2 0.790049 0.194773 0.794311 11.00000 -1.20000 AFIX 0 B1 3 0.444107 0.436698 0.801463 11.00000 0.03100 0.02634 = 0.03606 -0.00348 -0.00391 0.00238 AFIX 153 H1A 2 0.354445 0.499071 0.803888 11.00000 -1.20000 AFIX 0 C2 1 0.540753 0.391945 0.869942 11.00000 0.03405 0.03512 = 0.03697 -0.00486 -0.00575 0.00485 AFIX 153 H2 2 0.513418 0.427677 0.921345 11.00000 -1.20000 AFIX 0 B2 3 0.616721 0.487596 0.813428 11.00000 0.03034 0.02838 = 0.04400 -0.00947 -0.00934 0.00138 AFIX 153 H2A 2 0.640261 0.583225 0.824066 11.00000 -1.20000 AFIX 0 N2 4 0.540329 0.533168 0.677751 11.00000 0.02805 0.02847 = 0.04315 -0.00018 -0.00359 -0.00031 O2 5 0.707306 0.511598 0.512719 11.00000 0.10760 0.06923 = 0.04647 0.00010 0.01720 0.00121 C3 1 0.459144 0.630741 0.691043 11.00000 0.03197 0.03300 = 0.05773 0.00660 -0.00189 0.00464 AFIX 43 H3 2 0.410892 0.643759 0.732297 11.00000 -1.20000 AFIX 0 PART 2 O3A 5 0.675214 0.364614 0.581119 -21.00000 0.25778 0.04779 = 0.09975 -0.00305 0.09486 0.01909 PART 1 O3 5 0.765304 0.404083 0.603676 21.00000 0.06658 0.06029 = 0.05221 0.00892 0.01694 0.01337 PART 0 B3 3 0.710289 0.371423 0.852856 11.00000 0.02848 0.03738 = 0.04441 -0.01027 -0.00842 0.00513 AFIX 153 H3A 2 0.797554 0.389236 0.889055 11.00000 -1.20000 AFIX 0 B4 3 0.596425 0.250003 0.865749 11.00000 0.03710 0.03434 = 0.04154 -0.00050 -0.00450 0.00724 AFIX 153 H4 2 0.609654 0.188509 0.910169 11.00000 -1.20000 AFIX 0 C4 1 0.457898 0.706432 0.636225 11.00000 0.03506 0.04559 = 0.07716 0.02043 -0.01019 0.00299 AFIX 43 H4A 2 0.410377 0.780002 0.633087 11.00000 -1.20000 AFIX 0 B5 3 0.431751 0.290229 0.834523 11.00000 0.03160 0.03191 = 0.03835 0.00098 -0.00241 0.00066 AFIX 153 H5 2 0.335194 0.256689 0.858723 11.00000 -1.20000 AFIX 0 C5 1 0.538767 0.655549 0.586418 11.00000 0.04614 0.05737 = 0.05117 0.01809 -0.01828 -0.01199 AFIX 43 H5A 2 0.556089 0.687824 0.542594 11.00000 -1.20000 AFIX 0 C6 1 0.589245 0.551126 0.611128 11.00000 0.04169 0.04201 = 0.03851 -0.00496 -0.00668 -0.01265 B6 3 0.540707 0.198817 0.785087 11.00000 0.03035 0.02377 = 0.04719 -0.00056 -0.00700 0.00206 AFIX 153 H6 2 0.518042 0.102560 0.775970 11.00000 -1.20000 AFIX 0 B7 3 0.619521 0.289210 0.721617 11.00000 0.02445 0.02813 = 0.04011 -0.00585 -0.00541 0.00184 AFIX 153 H7 2 0.647550 0.252170 0.670613 11.00000 -1.20000 AFIX 0 C7 1 0.690910 0.475533 0.577470 11.00000 0.06350 0.03873 = 0.04482 -0.00157 0.00247 -0.01208 B8 3 0.444488 0.313730 0.744223 11.00000 0.02727 0.02322 = 0.03856 -0.00336 -0.00411 0.00158 C8 1 0.807621 0.451307 0.472560 11.00000 0.10236 0.06809 = 0.06106 -0.01343 0.03385 -0.02310 AFIX 137 H8A 2 0.796097 0.473804 0.424625 11.00000 -1.50000 H8B 2 0.795391 0.365309 0.477293 11.00000 -1.50000 H8C 2 0.900156 0.473468 0.488227 11.00000 -1.50000 AFIX 0 B9 3 0.727177 0.396528 0.764318 11.00000 0.02838 0.02980 = 0.04734 -0.00544 -0.00366 0.00062 AFIX 153 H9 2 0.825796 0.429461 0.741927 11.00000 -1.20000 AFIX 0 C9 1 0.203663 0.357014 0.697537 11.00000 0.03371 0.02872 = 0.04895 -0.00426 -0.00625 0.00697 AFIX 43 H9A 2 0.186145 0.422336 0.726855 11.00000 -1.20000 AFIX 0 C10 1 0.113525 0.316310 0.649863 11.00000 0.02813 0.03355 = 0.05153 -0.00092 -0.00976 0.00459 AFIX 43 H10 2 0.024186 0.346753 0.640396 11.00000 -1.20000 AFIX 0 B10 3 0.562481 0.439472 0.731128 11.00000 0.02624 0.02281 = 0.04144 -0.00716 -0.00359 0.00014 C11 1 0.179335 0.218243 0.616462 11.00000 0.02681 0.02735 = 0.03800 0.00539 -0.00523 -0.00201 C12 1 0.310527 0.205046 0.647680 11.00000 0.02836 0.02177 = 0.03723 -0.00009 -0.00497 -0.00406 C13 1 0.398912 0.114271 0.628051 11.00000 0.02790 0.02757 = 0.04565 -0.00306 -0.00771 -0.00304 AFIX 43 H13 2 0.486765 0.105652 0.649075 11.00000 -1.20000 AFIX 0 C14 1 0.138567 0.139569 0.565181 11.00000 0.02844 0.03197 = 0.03602 0.00443 -0.00698 -0.00387 AFIX 43 H14 2 0.051511 0.148138 0.543344 11.00000 -1.20000 AFIX 0 C15 1 0.226779 0.049014 0.546659 11.00000 0.03261 0.02583 = 0.03139 0.00184 -0.00414 -0.00776 C16 1 0.356405 0.036380 0.577118 11.00000 0.03168 0.02647 = 0.04372 -0.00491 -0.00183 -0.00005 AFIX 43 H16 2 0.415831 -0.025771 0.562953 11.00000 -1.20000 AFIX 0 C17 1 0.262441 -0.124339 0.477652 11.00000 0.04806 0.03444 = 0.04391 -0.00576 -0.01002 -0.00048 AFIX 137 H17A 2 0.214435 -0.172740 0.443448 11.00000 -1.50000 H17B 2 0.285206 -0.173576 0.517337 11.00000 -1.50000 H17C 2 0.347291 -0.092375 0.458119 11.00000 -1.50000 AFIX 0 HKLF 4 REM cu_20231031_zm_hdlg_wpz_0m_a.res in P2(1)/n REM wR2 = 0.2056, GooF = S = 1.055, Restrained GooF = 1.055 for all data REM R1 = 0.0685 for 2780 Fo > 4sig(Fo) and 0.0922 for all 3870 data REM 302 parameters refined using 0 restraints END WGHT 0.1262 0.2896 REM Highest difference peak 0.453, deepest hole -0.303, 1-sigma level 0.073 Q1 1 0.7575 0.5535 0.4272 11.00000 0.05 0.45 Q2 1 0.6148 0.6192 0.5162 11.00000 0.05 0.39 Q3 1 0.3912 0.3200 0.7201 11.00000 0.05 0.32 Q4 1 0.7783 0.4430 0.5366 11.00000 0.05 0.29 Q5 1 0.2365 0.1575 0.6385 11.00000 0.05 0.28 REM The information below was added by Olex2. REM REM R1 = 0.0685 for 2780 Fo > 4sig(Fo) and 0.0922 for all 16266 data REM 302 parameters refined using n/a restraints REM Highest difference peak 0.45, deepest hole -0.30 REM Mean Shift 0, Max Shift -0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0922 REM R1_gt = 0.0685 REM wR_ref = 0.2056 REM GOOF = 1.055 REM Shift_max = -0.002 REM Shift_mean = 0 REM Reflections_all = 16266 REM Reflections_gt = 2780 REM Parameters = 302 REM Hole = -0.30 REM Peak = 0.45 REM Flack = n/a ; _cod_data_source_file d4sc02214a2.cif _cod_data_source_block cu_20231031_zm_hdlg_wpz_0m _cod_depositor_comments 'Adding full bibliography for 1571739--1571749.cif.' _cod_original_cell_volume 2146.4(8) _cod_database_code 1571744 _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 0.937 _shelx_estimated_absorpt_t_min 0.926 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints O3A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 3. Others Sof(O3A)=1-FVAR(1) Sof(O3)=FVAR(1) 4.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4a), C5(H5a), C9(H9a), C10(H10), C13(H13), C14(H14), C16(H16) 4.b Idealised Me refined as rotating group: C8(H8a,H8b,H8c), C17(H17a,H17b,H17c) 4.c Boron cage BH refined with riding coordinates: C1(H1), B1(H1a), C2(H2), B2(H2a), B3(H3a), B4(H4), B5(H5), B6(H6), B7(H7), B9(H9) ; _olex2_submission_special_instructions 'No special instructions were received' 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 N1 N 0.3244(2) 0.29158(16) 0.69818(10) 0.0306(5) Uani 1 1 d . . . . . O1 O 0.1763(2) -0.02939(15) 0.49797(9) 0.0372(5) Uani 1 1 d . . . . . C1 C 0.7008(3) 0.2576(2) 0.79646(13) 0.0338(6) Uani 1 1 d . . . . . H1 H 0.790049 0.194773 0.794311 0.041 Uiso 1 1 calc R U . . . B1 B 0.4441(3) 0.4367(2) 0.80146(14) 0.0312(6) Uani 1 1 d . . . . . H1A H 0.354445 0.499071 0.803888 0.037 Uiso 1 1 calc R U . . . C2 C 0.5408(3) 0.3919(2) 0.86994(13) 0.0354(6) Uani 1 1 d . . . . . H2 H 0.513418 0.427677 0.921345 0.042 Uiso 1 1 calc R U . . . B2 B 0.6167(3) 0.4876(2) 0.81343(15) 0.0343(7) Uani 1 1 d . . . . . H2A H 0.640261 0.583225 0.824066 0.041 Uiso 1 1 calc R U . . . N2 N 0.5403(2) 0.53317(17) 0.67775(11) 0.0332(5) Uani 1 1 d . . . . . O2 O 0.7073(3) 0.5116(2) 0.51272(11) 0.0744(8) Uani 1 1 d . . . . . C3 C 0.4591(3) 0.6307(2) 0.69104(15) 0.0409(7) Uani 1 1 d . . . . . H3 H 0.410892 0.643759 0.732297 0.049 Uiso 1 1 calc R U . . . O3A O 0.675(8) 0.365(2) 0.581(2) 0.13(3) Uani 0.19(2) 1 d . . P A 2 O3 O 0.7653(5) 0.4041(7) 0.6037(2) 0.060(2) Uani 0.81(2) 1 d . . P A 1 B3 B 0.7103(3) 0.3714(3) 0.85286(16) 0.0368(7) Uani 1 1 d . . . . . H3A H 0.797554 0.389236 0.889055 0.044 Uiso 1 1 calc R U . . . B4 B 0.5964(3) 0.2500(3) 0.86575(16) 0.0377(7) Uani 1 1 d . . . . . H4 H 0.609654 0.188509 0.910169 0.045 Uiso 1 1 calc R U . . . C4 C 0.4579(3) 0.7064(3) 0.63623(18) 0.0527(8) Uani 1 1 d . . . . . H4A H 0.410377 0.780002 0.633087 0.063 Uiso 1 1 calc R U . . . B5 B 0.4318(3) 0.2902(2) 0.83452(14) 0.0340(7) Uani 1 1 d . . . . . H5 H 0.335194 0.256689 0.858723 0.041 Uiso 1 1 calc R U . . . C5 C 0.5388(3) 0.6555(3) 0.58642(16) 0.0517(8) Uani 1 1 d . . . . . H5A H 0.556089 0.687824 0.542594 0.062 Uiso 1 1 calc R U . . . C6 C 0.5892(3) 0.5511(2) 0.61113(13) 0.0408(7) Uani 1 1 d . . . . . B6 B 0.5407(3) 0.1988(2) 0.78509(15) 0.0338(7) Uani 1 1 d . . . . . H6 H 0.518042 0.102560 0.775970 0.041 Uiso 1 1 calc R U . . . B7 B 0.6195(3) 0.2892(2) 0.72162(15) 0.0309(6) Uani 1 1 d . . . . . H7 H 0.647550 0.252170 0.670613 0.037 Uiso 1 1 calc R U . . . C7 C 0.6909(4) 0.4755(3) 0.57747(15) 0.0490(8) Uani 1 1 d . . . . . B8 B 0.4445(3) 0.3137(2) 0.74422(14) 0.0297(6) Uani 1 1 d . . . . . C8 C 0.8076(5) 0.4513(3) 0.47256(19) 0.0770(13) Uani 1 1 d . . . . . H8A H 0.796097 0.473804 0.424625 0.116 Uiso 1 1 calc R U . . . H8B H 0.795391 0.365309 0.477293 0.116 Uiso 1 1 calc R U . . . H8C H 0.900156 0.473468 0.488227 0.116 Uiso 1 1 calc R U . . . B9 B 0.7272(3) 0.3965(2) 0.76432(16) 0.0352(7) Uani 1 1 d . . . . . H9 H 0.825796 0.429461 0.741927 0.042 Uiso 1 1 calc R U . . . C9 C 0.2037(3) 0.3570(2) 0.69754(14) 0.0372(6) Uani 1 1 d . . . . . H9A H 0.186145 0.422336 0.726855 0.045 Uiso 1 1 calc R U . . . C10 C 0.1135(3) 0.3163(2) 0.64986(14) 0.0378(6) Uani 1 1 d . . . . . H10 H 0.024186 0.346753 0.640396 0.045 Uiso 1 1 calc R U . . . B10 B 0.5625(3) 0.4395(2) 0.73113(15) 0.0302(6) Uani 1 1 d . . . . . C11 C 0.1793(3) 0.2182(2) 0.61646(12) 0.0308(6) Uani 1 1 d . . . . . C12 C 0.3105(3) 0.20505(19) 0.64768(12) 0.0291(6) Uani 1 1 d . . . . . C13 C 0.3989(3) 0.1143(2) 0.62805(13) 0.0337(6) Uani 1 1 d . . . . . H13 H 0.486765 0.105652 0.649075 0.040 Uiso 1 1 calc R U . . . C14 C 0.1386(3) 0.1396(2) 0.56518(12) 0.0322(6) Uani 1 1 d . . . . . H14 H 0.051511 0.148138 0.543344 0.039 Uiso 1 1 calc R U . . . C15 C 0.2268(3) 0.0490(2) 0.54666(12) 0.0300(6) Uani 1 1 d . . . . . C16 C 0.3564(3) 0.0364(2) 0.57712(13) 0.0340(6) Uani 1 1 d . . . . . H16 H 0.415831 -0.025771 0.562953 0.041 Uiso 1 1 calc R U . . . C17 C 0.2624(3) -0.1243(2) 0.47765(14) 0.0422(7) Uani 1 1 d . . . . . H17A H 0.214435 -0.172740 0.443448 0.063 Uiso 1 1 calc R U . . . H17B H 0.285206 -0.173576 0.517337 0.063 Uiso 1 1 calc R U . . . H17C H 0.347291 -0.092375 0.458119 0.063 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 N1 0.0249(12) 0.0247(10) 0.0423(11) -0.0054(8) -0.0074(9) 0.0019(8) O1 0.0371(12) 0.0357(10) 0.0385(9) -0.0068(7) -0.0082(8) -0.0027(8) C1 0.0288(15) 0.0283(12) 0.0443(14) -0.0049(11) -0.0088(11) 0.0060(10) B1 0.0310(17) 0.0263(13) 0.0361(14) -0.0035(11) -0.0039(12) 0.0024(12) C2 0.0341(16) 0.0351(13) 0.0370(13) -0.0049(10) -0.0057(11) 0.0049(11) B2 0.0303(18) 0.0284(14) 0.0440(16) -0.0095(12) -0.0093(13) 0.0014(12) N2 0.0281(13) 0.0285(10) 0.0431(12) -0.0002(9) -0.0036(9) -0.0003(9) O2 0.108(2) 0.0692(15) 0.0465(13) 0.0001(11) 0.0172(13) 0.0012(15) C3 0.0320(17) 0.0330(13) 0.0577(16) 0.0066(12) -0.0019(13) 0.0046(11) O3A 0.26(7) 0.048(10) 0.100(18) -0.003(11) 0.09(3) 0.019(18) O3 0.067(3) 0.060(3) 0.052(2) 0.0089(17) 0.0169(18) 0.013(2) B3 0.0285(18) 0.0374(15) 0.0444(16) -0.0103(13) -0.0084(13) 0.0051(13) B4 0.037(2) 0.0343(15) 0.0415(16) -0.0005(13) -0.0045(14) 0.0072(13) C4 0.0351(19) 0.0456(16) 0.077(2) 0.0204(15) -0.0102(16) 0.0030(13) B5 0.0316(18) 0.0319(14) 0.0383(15) 0.0010(12) -0.0024(13) 0.0007(12) C5 0.046(2) 0.0574(18) 0.0512(16) 0.0181(15) -0.0183(15) -0.0120(15) C6 0.0417(18) 0.0420(14) 0.0385(13) -0.0050(12) -0.0067(12) -0.0126(13) B6 0.0303(18) 0.0238(13) 0.0472(16) -0.0006(12) -0.0070(13) 0.0021(11) B7 0.0245(16) 0.0281(13) 0.0401(14) -0.0059(12) -0.0054(12) 0.0018(11) C7 0.064(2) 0.0387(15) 0.0448(16) -0.0016(13) 0.0025(15) -0.0121(15) B8 0.0273(17) 0.0232(12) 0.0386(14) -0.0034(11) -0.0041(12) 0.0016(11) C8 0.102(4) 0.068(2) 0.061(2) -0.0134(18) 0.034(2) -0.023(2) B9 0.0284(18) 0.0298(14) 0.0473(16) -0.0054(12) -0.0037(13) 0.0006(12) C9 0.0337(17) 0.0287(12) 0.0490(15) -0.0043(11) -0.0062(12) 0.0070(11) C10 0.0281(16) 0.0336(13) 0.0515(15) -0.0009(12) -0.0098(12) 0.0046(11) B10 0.0262(16) 0.0228(12) 0.0414(15) -0.0072(11) -0.0036(12) 0.0001(11) C11 0.0268(15) 0.0274(11) 0.0380(12) 0.0054(10) -0.0052(11) -0.0020(10) C12 0.0284(15) 0.0218(11) 0.0372(12) -0.0001(9) -0.0050(10) -0.0041(10) C13 0.0279(15) 0.0276(12) 0.0456(14) -0.0031(10) -0.0077(11) -0.0030(10) C14 0.0284(15) 0.0320(12) 0.0360(12) 0.0044(10) -0.0070(11) -0.0039(10) C15 0.0326(16) 0.0258(11) 0.0314(12) 0.0018(9) -0.0041(10) -0.0078(10) C16 0.0317(16) 0.0265(12) 0.0437(14) -0.0049(10) -0.0018(11) -0.0001(10) C17 0.048(2) 0.0344(13) 0.0439(14) -0.0058(12) -0.0100(13) -0.0005(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 1 0 0 0.2 0.8 -1 0 0 -0.3 0.2 3 0 0 1.1 0.7 3 0 0 2.7 1.9 7 0 0 -5.7 2.3 8 0 0 450.75 36.9 9 0 0 0.6 3.4 10 0 0 1 7.6 11 0 0 -1.8 9.2 0 1 0 0.3 1 1 1 0 4843.12 343.77 2 -1 0 666.63 51.79 -2 -1 0 712.83 51.49 2 -1 0 778.72 51.39 3 -1 0 29.6 2.7 3 -1 0 30.4 4.2 4 -1 0 5.8 1.2 4 -1 0 7.3 3.3 5 -1 0 192.28 14.1 5 -1 0 193.68 15.3 6 1 0 5.1 3.4 7 -1 0 208.28 18.5 7 1 0 184.48 18.2 8 -1 0 13.8 5.2 8 1 0 9.9 4.3 9 -1 0 118.39 14.3 9 1 0 91.69 12.8 10 -1 0 113.89 25.4 10 1 0 200.68 17.5 11 -1 0 37.7 9.3 11 1 0 26.8 16.3 0 -2 0 183.28 12.7 0 2 0 167.48 13.2 0 2 0 164.98 12.6 1 2 0 677.63 48.7 -1 2 0 660.23 49.6 1 2 0 709.33 49.1 2 -2 0 428.86 33.7 2 2 0 479.95 33.4 2 2 0 488.95 33.8 3 -2 0 107.89 8.3 3 -2 0 107.59 11.1 4 -2 0 57.49 7.6 5 -2 0 6.7 1.5 5 -2 0 8 5.2 6 -2 0 30.6 3 7 -2 0 22.5 5.9 7 -2 0 16 2.9 -7 2 0 12.2 4.4 7 2 0 14.7 4.9 8 -2 0 11 7.3 8 2 0 35.3 7.3 9 -2 0 18.1 22.4 9 2 0 13.4 5.5 10 -2 0 15.6 8.2 10 2 0 20.5 5.6 11 -2 0 8 7 11 2 0 5.5 9.1 0 -3 0 0.4 1.2 0 3 0 4.3 2.8 0 3 0 0.2 1 1 -3 0 6.8 1.6 -1 3 0 5.9 1.5 1 3 0 7 1.3 1 3 0 7.7 2.6 -1 3 0 6.1 3.7 2 -3 0 589.84 43.6 2 3 0 618.24 43.3 2 3 0 602.74 43.8 3 -3 0 321.57 23.7 4 -3 0 42.6 4.1 4 -3 0 38.8 10.5 5 -3 0 18 12.9 6 -3 0 135.89 17.1 6 -3 0 138.09 11.6 -6 3 0 135.59 12.7 6 3 0 145.19 13.6 7 -3 0 51.89 5.4 7 -3 0 39.8 17.2 7 3 0 38.6 6.9 -7 3 0 51.89 6.9 8 -3 0 -1.4 18.4 -8 3 0 -0.7 3 8 3 0 -0.6 2.9 9 -3 0 73.59 12.8 9 3 0 82.19 14.6 10 -3 0 12.6 13.9 10 3 0 2.7 3.3 11 3 0 22.1 5.8 0 -4 0 199.18 14.7 0 4 0 197.58 16 0 4 0 184.28 14.5 1 -4 0 467.95 32.7 1 4 0 461.35 32.3 -1 4 0 431.16 33.9 1 4 0 452.65 33.3 -1 4 0 418.06 32.5 2 -4 0 112.59 9.1 -2 4 0 97.09 9 2 4 0 116.39 9.7 2 4 0 118.09 8.6 -2 4 0 105.69 13.4 -3 4 0 -5.3 11.5 4 -4 0 466.85 34.3 5 -4 0 97.39 10.1 5 4 0 103.59 10.3 6 -4 0 172.58 17.7 6 -4 0 149.88 13.1 6 4 0 165.28 15.2 -6 4 0 158.88 14.5 7 -4 0 -3.1 11.9 7 -4 0 15.6 8.2 7 -4 0 16.6 3.6 7 4 0 7.2 3.3 -7 4 0 19.6 4.6 8 -4 0 63.79 13.3 8 4 0 66.09 9.7 -8 4 0 89.49 9.7 9 -4 0 1.9 8.7 -9 4 0 5.7 3.9 9 4 0 4.4 3.8 10 4 0 19.6 5 11 4 0 6.1 3.5 0 -5 0 -0.1 1.6 0 5 0 -4.8 4.3 0 5 0 -0.7 1.5 1 -5 0 242.68 18.1 -1 -5 0 236.48 18 -1 5 0 234.48 20.3 1 5 0 237.08 17.7 1 5 0 243.98 19.2 -1 5 0 224.08 17.9 2 -5 0 349.77 27.6 2 5 0 408.16 29 -2 5 0 360.66 30.6 2 5 0 390.06 27.1 -2 5 0 339.27 27.6 3 -5 0 384.46 32.2 3 5 0 450.75 32.8 3 5 0 462.35 31.7 4 -5 0 65.49 6.4 5 -5 0 47.6 6.3 5 5 0 42.2 4.8 -5 5 0 51.89 7.3 5 5 0 44 6.8 6 -5 0 20.9 4.1 6 -5 0 22.6 5.8 -6 5 0 17.3 4.7 6 5 0 18.5 5.1 7 -5 0 7.4 2.9 -7 -5 0 5.8 2.3 7 -5 0 8.1 4.9 -7 5 0 5.9 3.9 7 5 0 2.4 3 8 -5 0 60.49 5.8 -8 5 0 61.99 8.6 8 5 0 50.69 8.6 9 5 0 4.8 3.5 -9 5 0 7.6 4 10 5 0 7.4 4.1 0 -6 0 27.2 3.8 0 6 0 22 3 0 6 0 12.5 5.4 1 -6 0 23.7 3.6 -1 -6 0 23.7 3.5 -1 6 0 15.6 8 1 6 0 35.3 3.6 -1 6 0 27.7 3.7 1 6 0 16.4 5.2 2 -6 0 10.1 2.7 -2 -6 0 8.2 2.3 2 6 0 12.5 4.2 2 6 0 10.4 2 -2 6 0 8.1 2.5 -2 6 0 25.5 11 3 -6 0 574.44 43.8 -3 -6 0 572.94 43.3 3 -6 0 531.25 43.3 -3 6 0 527.15 44.3 3 6 0 657.43 44.4 3 6 0 641.44 42.7 4 -6 0 19.1 3.7 4 -6 0 24 4.2 -4 -6 0 25.3 4.6 4 6 0 29.2 5.4 4 6 0 24.4 5.5 4 6 0 34.4 4.4 4 6 0 28.7 3.2 -4 6 0 27.5 4.9 -5 -6 0 140.79 11.4 5 -6 0 118.19 11.4 5 6 0 115.19 12.5 -5 6 0 124.59 12.6 5 6 0 132.59 10.5 -6 -6 0 70.99 7 6 -6 0 73.69 7.6 -6 6 0 61.69 8.5 6 6 0 56.29 8.5 -7 -6 0 24.2 3.8 7 -6 0 28 4.6 7 6 0 16.8 4.9 -7 6 0 26.8 5.8 8 -6 0 4.4 2.1 8 6 0 8.2 4.6 -8 6 0 12.9 4.6 9 6 0 4.7 3.6 -9 6 0 3.9 3.4 10 6 0 2 2.9 0 -7 0 1.6 1.8 0 7 0 10.2 7.2 0 7 0 0.5 1.7 0 7 0 0.3 1.9 1 -7 0 8.4 2.7 -1 -7 0 10.9 2.7 1 7 0 9.3 6.1 1 7 0 13.3 2.7 -1 7 0 7.4 9.8 -1 7 0 11.2 2.7 1 7 0 5.9 2.4 2 -7 0 303.77 23.6 2 -7 0 285.87 23.2 -2 -7 0 282.07 23.3 2 7 0 318.17 24.9 -2 7 0 278.87 23.2 2 7 0 315.87 22.6 -2 7 0 299.37 24.3 -2 7 0 309.97 30.5 3 -7 0 0.6 2.1 -3 -7 0 8.2 2.9 3 -7 0 3.1 2.9 3 7 0 5.2 1.8 -3 7 0 4.3 3 -3 7 0 5.6 3.7 3 7 0 5.5 2.9 3 7 0 7.4 2.2 3 7 0 10.7 5.4 4 -7 0 29.1 4.5 4 -7 0 21.3 4.1 -4 -7 0 25.6 4.5 4 7 0 29.5 5.9 -4 7 0 17.5 6.3 4 7 0 32.3 3.7 -4 7 0 22.1 5 4 7 0 23 6 4 7 0 27.4 3.8 -5 -7 0 13.9 3.5 5 -7 0 13 3.8 5 7 0 18.8 5.5 -5 7 0 11.5 4.6 5 7 0 12.6 5.6 -6 -7 0 191.28 17.4 6 -7 0 230.78 17.8 6 7 0 238.68 20.2 -6 7 0 203.88 19.2 -7 -7 0 58.69 7.7 7 -7 0 82.69 8.1 -7 7 0 84.39 10.7 7 7 0 68.59 10.5 8 -7 0 40.5 4.1 -8 7 0 30.1 5.8 8 7 0 24.3 5.9 9 7 0 15 4.8 -9 7 0 17.6 4.4 0 -8 0 3.2 4.6 0 -8 0 4.1 2.3 0 8 0 5.9 2.8 0 8 0 5.3 2.3 0 8 0 -3.1 8.6 -1 -8 0 98.99 9.9 1 -8 0 105.79 10.1 1 -8 0 97.89 9.9 -1 -8 0 105.29 10.1 -1 8 0 137.19 17.7 1 8 0 118.79 14.7 -1 8 0 111.39 10.2 1 8 0 106.99 11.1 1 8 0 103.79 9.4 -1 8 0 105.39 10 1 8 0 102.39 9.6 -1 8 0 98.29 10.9 1 8 0 103.89 10.4 -2 -8 0 179.68 15.5 2 -8 0 190.68 15.7 2 -8 0 151.98 15.1 2 8 0 199.98 14.7 2 8 0 184.48 14.8 2 8 0 181.58 15.9 -2 8 0 180.68 16.5 -2 8 0 178.88 23.9 -2 8 0 183.78 15.6 3 -8 0 3.8 3 -3 -8 0 1.8 2.4 3 -8 0 6.9 3.2 3 8 0 7.4 2.6 3 8 0 6.7 3.8 -3 8 0 3.5 3.8 -3 8 0 10.9 3.7 3 8 0 6.5 2.4 3 8 0 13.4 6.9 -4 -8 0 1.1 2.2 4 -8 0 5.7 3.6 4 -8 0 4.2 2.9 -4 8 0 2 3.8 -4 8 0 8.1 3.6 4 8 0 -0.3 2.8 4 8 0 9.9 2.4 4 8 0 7 2.8 -5 -8 0 52.39 7.3 5 -8 0 68.79 8.5 5 8 0 66.99 6.9 -5 8 0 69.39 9.8 5 8 0 84.99 10.7 6 -8 0 1.6 2.4 -6 -8 0 1.3 2.5 6 8 0 -1.4 2.5 -6 8 0 -2.2 3 7 -8 0 19.2 3.5 7 8 0 27.8 6.2 -7 8 0 14.1 4.4 -8 8 0 60.69 8.7 8 8 0 56.69 8.6 -9 8 0 0.5 2.7 9 8 0 1 2.5 0 -9 0 -0.4 2.3 0 -9 0 4.6 2.8 0 9 0 2.9 3.2 0 9 0 14.8 11.4 0 9 0 1.5 3.7 0 9 0 0.2 2.2 1 -9 0 1.4 2.9 -1 -9 0 3.1 3 1 -9 0 -2 2.1 -1 -9 0 -0.3 2 1 9 0 2.6 2.3 1 9 0 1.8 9 -1 9 0 -16.3 16.2 1 9 0 2.4 2.7 -1 9 0 -1 2.9 -1 9 0 -0.5 2.7 -1 9 0 1.5 4.4 2 -9 0 20.3 4.8 2 -9 0 21 4.9 -2 -9 0 26.2 5.1 2 9 0 20.2 8.9 -2 9 0 28.3 24.2 -2 9 0 31.8 6.6 2 9 0 21.7 3.6 2 9 0 21.1 3.8 -2 9 0 27 4.8 2 9 0 25.4 5.3 3 -9 0 121.79 14.1 3 -9 0 154.98 14 -3 -9 0 139.69 14 3 9 0 154.68 18.2 -3 9 0 178.18 16 -3 9 0 151.38 14 3 9 0 172.18 13.2 3 9 0 161.78 14.6 3 9 0 165.68 15 -4 -9 0 62.69 8.6 4 -9 0 60.79 8.2 -4 9 0 53.29 8.6 4 9 0 70.19 9.4 4 9 0 72.49 7 -4 9 0 69.69 8.2 -5 -9 0 36 6.6 5 -9 0 30.7 4.9 -5 9 0 31.3 5.5 5 9 0 27.9 6.2 5 9 0 40.8 5.8 -5 9 0 33.8 6.9 6 -9 0 34.1 4.9 -6 9 0 26.4 6 6 9 0 37.5 6.4 7 -9 0 33.1 4 -7 9 0 25.9 5.7 7 9 0 22 5.1 -8 9 0 44.7 6.6 8 9 0 55.49 7.3 0 -10 0 4 3.1 0 -10 0 5.5 2.8 0 10 0 5.2 3 0 10 0 6.1 3.5 0 10 0 -6.9 15.2 1 -10 0 46.8 7.5 -1 -10 0 57.09 8 1 -10 0 80.39 8.6 -1 -10 0 59.09 7 -1 10 0 69.89 22.3 1 10 0 45.6 6.3 -1 10 0 64.69 8.1 1 10 0 58.99 6.9 1 10 0 92.29 15.7 -1 10 0 72.39 9.5 -1 10 0 60.79 8.7 2 -10 0 0.6 3.2 -2 -10 0 1.4 2.7 2 -10 0 5.3 2.7 2 10 0 -0.2 4.5 -2 10 0 9.2 4.4 -2 10 0 2.7 3.2 2 10 0 -7.1 13.5 2 10 0 -1 2.1 2 10 0 2.1 2.6 -3 -10 0 53.19 7.8 3 -10 0 54.59 7.1 3 -10 0 70.99 10.4 3 10 0 58.29 12.1 -3 10 0 67.19 8.2 3 10 0 63.39 6.8 -3 10 0 63.89 9.1 3 10 0 77.29 9.5 3 10 0 63.19 6.6 -4 -10 0 0 2.9 4 -10 0 1 3.1 4 10 0 -0.5 2.8 -4 10 0 3.7 2.8 -4 10 0 -0.7 3.2 4 10 0 3.8 2.7 5 -10 0 2.1 2.3 5 10 0 3 3.4 -5 10 0 2.3 3.5 -5 10 0 7.6 3.2 5 10 0 3.3 2.6 6 -10 0 -1.6 2.1 6 10 0 -3.1 2.4 -6 10 0 0.4 3.1 7 -10 0 1.7 1.7 -7 10 0 1.5 3.2 7 10 0 0.3 2.1 0 -11 0 -0.3 2.1 0 -11 0 -0.7 3 0 11 0 0.4 2.4 0 11 0 -12.4 21.1 0 11 0 -0.2 2.9 -1 -11 0 55.89 8.7 1 -11 0 87.39 14.5 -1 -11 0 64.29 7.2 1 -11 0 90.09 9.3 -1 11 0 80.79 8.8 1 11 0 54.39 7.6 1 11 0 74.29 7.6 1 11 0 52.89 17.2 2 -11 0 22.3 4.1 -2 11 0 28 5 2 11 0 34.5 16.3 -2 11 0 29 6.4 2 11 0 39 5.4 3 -11 0 0.3 2.3 -3 11 0 -0.1 2.5 3 11 0 0.7 2.3 -3 11 0 -3.4 3.4 4 -11 0 39 5.6 -4 11 0 47.2 7.6 4 11 0 50.99 5.7 -4 11 0 48.3 6 5 -11 0 -1.8 1.9 5 11 0 1.6 3.1 -5 11 0 0.8 2.3 -5 11 0 -0.2 3 6 -11 0 2.9 2 -6 11 0 4.9 3.5 0 -12 0 486.75 37.2 0 12 0 485.55 36.5 1 -12 0 3.6 2.5 -1 12 0 5.7 3.1 1 12 0 6.8 2.9 2 -12 0 4.7 2.5 -2 12 0 12 3.5 2 12 0 3.4 2.5 3 -12 0 4.4 2.8 3 12 0 6.1 2.7 -3 12 0 4.1 2.9 4 -12 0 4 2.2 -4 12 0 2.6 2.4 4 12 0 1.4 2 5 -12 0 4 2.2 0 13 0 1.9 2.1 -1 13 0 0.1 2.4 1 13 0 7.3 2.6 -2 13 0 -1.1 1.9 2 13 0 0.6 2.1 -3 13 0 16.4 3.3 11 0 -1 20.2 9.4 10 0 -1 7.4 10.5 9 0 -1 0.9 3.7 8 0 -1 -4.1 2.6 7 0 -1 137.29 14.2 6 0 -1 0.3 2.9 3 0 -1 220.98 16 3 0 -1 220.68 16.7 2 0 -1 -1.4 2.1 2 0 -1 -0.6 0.6 1 0 -1 32 2.5 0 0 -1 -0.1 0.1 0 0 1 0.3 0.6 1 0 1 7 0.8 2 0 1 -0.2 0.5 -2 0 -1 0.4 0.6 2 0 1 -1.6 1 -3 0 -1 1059.79 75.49 7 0 1 127.69 13.5 8 0 1 -0.9 3.3 9 0 1 68.69 10.5 10 0 1 0.6 5.1 11 0 1 13.3 10 11 -1 -1 14 9.1 11 1 -1 8.2 15.9 10 -1 -1 42.9 20.8 10 1 -1 45.6 7.5 9 -1 -1 17.3 8.5 9 1 -1 19.9 6 8 -1 -1 146.89 15.6 8 1 -1 148.79 15.4 7 -1 -1 19.5 3.2 7 -1 -1 19 4.9 7 1 -1 30.8 6.5 6 -1 -1 21.6 7.1 6 1 -1 16.1 3.9 5 -1 -1 71.99 5.5 5 -1 -1 57.89 8.4 4 -1 -1 224.28 17.1 4 -1 -1 232.18 18.2 3 -1 -1 7.1 1.2 3 -1 -1 5.7 4 2 1 -1 1148.79 81.69 1 1 -1 2790.62 198.38 0 -1 -1 4.5 0.7 0 1 1 2.5 1.6 0 1 -1 5.4 0.7 0 1 -1 3.6 1.3 1 -1 1 8 1.2 1 1 1 10.6 1.4 1 1 1 9.8 0.9 -1 1 -1 8.5 1.1 2 -1 1 766.92 54.59 3 -1 1 1099.99 75.49 -3 -1 -1 1005.2 74.79 4 -1 1 254.27 16.8 -4 -1 -1 208.78 16.9 6 1 1 31.3 5.9 7 -1 1 138.19 14.5 7 1 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341.87 25.6 0 0 4 354.76 26 0 0 4 365.76 25.5 1 0 4 1.6 1.7 1 0 4 3.2 2.4 -1 0 -4 0.9 0.8 1 0 4 1.6 0.9 -3 0 -4 0.5 0.5 7 0 4 -1.6 3 -7 0 -4 -1.3 3.3 8 0 4 11.3 5.3 9 0 4 6.3 4.7 10 0 4 79.09 10.5 11 0 4 -0.2 4.4 11 -1 -4 -0.8 10.6 11 1 -4 16.2 8.4 10 -1 -4 70.79 13.2 10 1 -4 52.59 15.8 9 -1 -4 -0.9 23.5 9 1 -4 5.1 4.6 8 -1 -4 16.8 8.4 8 -1 -4 30.9 4.4 8 1 -4 39.6 7.1 7 -1 -4 59.69 9.6 7 -1 -4 52.19 6.1 7 1 -4 50.69 8.2 7 1 -4 49.9 5.6 6 -1 -4 59.29 6.3 6 -1 -4 59.09 10.4 6 1 -4 61.69 6.1 6 1 -4 51.29 9.9 5 -1 -4 68.49 5.6 5 -1 -4 56.09 12.1 4 -1 -4 362.16 26.5 3 -1 -4 1003.1 64.39 -3 1 4 801.22 66.29 3 1 -4 879.91 64.19 -2 -1 4 144.69 11.7 2 -1 -4 140.99 10.6 2 1 -4 140.59 10.4 -2 1 4 121.09 12.5 -1 -1 4 2533.65 169.18 -1 -1 4 2563.84 169.78 -1 1 4 2243.18 169.58 -1 1 4 2175.38 170.08 0 -1 -4 438.36 32.6 0 1 4 469.15 33.4 0 1 -4 470.65 32.5 0 1 4 431.26 32.6 1 1 4 1410.06 101.49 1 1 4 1424.16 100.79 2 -1 4 3 2.6 2 -1 4 7.2 1 2 -1 4 6.5 1.1 -2 -1 -4 8.4 1.1 2 1 4 6.7 1.6 2 1 4 5.7 0.8 2 1 4 8.5 0.9 -2 1 -4 6.7 1.1 2 1 4 6.5 1.5 3 -1 4 124.49 10.1 -3 -1 -4 152.78 10 -3 1 -4 134.89 10.2 6 1 4 55.19 8.3 7 -1 4 14.9 5.2 -7 1 -4 18.8 4.5 7 1 4 18.2 5.4 8 -1 4 49.4 8.4 -8 1 -4 53.39 7.9 8 1 4 55.39 9.2 9 -1 4 -1.7 3.7 10 -1 4 6.2 19.4 10 1 4 1.8 3.3 11 1 4 10.1 11.3 11 -2 -4 6.7 4.1 11 2 -4 -1.9 11.7 10 -2 -4 18.7 12.8 10 2 -4 20.5 7.6 9 -2 -4 8 11.8 9 2 -4 2.4 3.6 8 -2 -4 397.46 45.8 8 -2 -4 409.06 30.6 8 2 -4 407.86 33.9 7 -2 -4 14 13.7 7 -2 -4 2.9 2.3 7 2 -4 3 3.6 7 2 -4 0.1 2 6 -2 -4 47.5 10.2 6 -2 -4 37.6 7.5 6 2 -4 32.3 6.4 6 2 -4 31.3 4.3 5 -2 -4 266.47 19.8 4 -2 -4 52.99 4.7 4 2 -4 38.2 5.1 3 -2 -4 542.25 36.8 3 2 -4 507.65 36.5 -3 2 4 455.45 39.6 2 -2 -4 714.53 48.3 -2 2 4 649.93 49.9 -2 2 4 649.74 48.3 2 2 -4 656.73 48 1 2 -4 2481.65 176.18 -1 2 4 2396.46 176.48 -1 2 4 2436.86 177.48 1 2 -4 2595.74 176.88 0 2 4 1670.33 123.29 0 2 -4 1848.12 123.09 0 2 4 1637.24 122.49 -1 -2 -4 80.99 6.5 1 2 4 74.99 6.3 1 2 4 81.99 7.4 -1 2 -4 88.29 6.5 -2 -2 -4 164.98 11.1 2 -2 4 155.48 11.2 2 2 4 138.79 10.9 -2 2 -4 145.89 11.2 2 2 4 144.79 11.4 3 -2 4 0.1 3.9 3 -2 4 3.2 1.1 -3 -2 -4 3.1 0.9 -3 2 -4 2.5 1.3 -4 -2 -4 23.9 2.2 -4 -2 -4 26.1 2.2 4 -2 4 20.9 4.6 5 -2 4 4.1 0.8 -6 2 -4 348.17 29.6 6 2 4 419.96 31 7 -2 4 269.57 22.7 -7 2 -4 225.88 21.1 7 2 4 269.87 22.7 8 -2 4 30.1 7.2 -8 2 -4 29.3 5.9 8 2 4 31.5 6.8 9 -2 4 12.4 7.6 9 2 4 12.5 4.9 10 2 4 5.2 3.7 11 2 4 16.3 5.5 11 3 -4 1.3 12.1 10 -3 -4 22.4 8.8 10 3 -4 23.6 5.8 9 -3 -4 42.3 14.5 9 3 -4 53.89 8.9 8 -3 -4 155.78 13.1 8 -3 -4 165.08 19.1 8 3 -4 149.88 15.8 7 -3 -4 192.88 15.5 7 -3 -4 222.98 26 7 3 -4 164.18 14 -7 3 4 164.48 15.5 7 3 -4 193.58 20.6 6 -3 -4 19.7 3.9 6 -3 -4 16.3 12.9 6 3 -4 18.9 3.2 6 3 -4 17.6 4.8 -6 3 4 14.5 3.8 5 -3 -4 177.08 12.8 5 -3 -4 136.69 14.6 4 -3 -4 132.09 10 4 3 -4 111.19 9.6 3 -3 -4 168.48 12 -3 3 4 151.18 12.6 -3 3 4 145.59 18.2 3 3 -4 134.09 11.4 2 -3 -4 522.25 37.5 2 3 -4 507.75 37.2 2 3 -4 565.64 38.1 -2 3 4 467.25 37.5 -2 3 4 461.65 39.5 2 3 -4 543.15 37.1 1 -3 -4 16.8 2.4 -1 3 4 19.3 2.7 1 3 -4 14.6 4 1 3 -4 15.2 2.3 1 3 -4 14.5 1.9 0 -3 -4 784.72 58.19 0 3 4 772.22 59.19 0 3 -4 858.61 59.09 0 3 4 797.52 58.19 0 3 -4 816.42 58.19 0 3 -4 826.62 58.09 -1 -3 -4 60.09 5.4 -1 3 -4 64.09 5.5 -1 3 -4 73.09 9 1 3 4 63.69 5.3 1 3 4 65.29 7 -2 -3 -4 20 2.3 2 -3 4 19.1 2.6 2 3 4 17.5 3.1 -2 3 -4 14.7 2.3 2 3 4 18.2 2 3 -3 4 48.2 5.1 3 -3 4 61.49 5 -3 -3 -4 56.69 4.7 3 -3 4 48.6 8.7 -3 3 -4 51.79 5 4 -3 4 147.19 12.5 -4 -3 -4 179.28 12.3 -5 -3 -4 650.53 47.7 5 3 4 686.93 51.59 6 -3 4 -0.8 1.4 -6 3 -4 2.1 2.9 6 3 4 1.9 2.8 -7 3 -4 104.29 11.9 7 3 4 122.29 14.5 -8 3 -4 17.6 5.1 9 3 4 32.4 6.3 -9 3 -4 24.7 5.8 10 3 4 25.8 5.3 11 3 4 1.8 2.7 10 4 -4 1.7 3.3 9 -4 -4 -1.9 6 9 4 -4 1.4 3.3 8 -4 -4 100.39 9.3 8 -4 -4 103.39 14.1 8 4 -4 99.39 11.6 -8 4 4 92.79 10.3 7 -4 -4 101.99 10.4 7 -4 -4 135.59 15.3 -7 4 4 102.39 12.5 7 4 -4 116.29 9.7 7 4 -4 104.89 12.2 6 -4 -4 30.5 7.5 6 -4 -4 28.6 4.9 -6 4 4 35.4 5.6 6 4 -4 43.3 4.9 6 4 -4 37.5 7.2 5 -4 -4 0.6 4.4 5 -4 -4 0.7 1.8 5 4 -4 1.7 2.3 5 4 -4 4.9 2.5 -5 4 4 2.5 2.8 4 -4 -4 255.77 19.6 3 -4 -4 53.99 5.3 3 4 -4 44.4 4.7 -3 4 4 57.49 6.1 -3 4 4 49.8 12.6 2 -4 -4 73.29 6.9 -2 4 4 74.89 7.1 2 4 -4 73.69 6.7 2 4 -4 78.49 8 -2 4 4 66.59 11 2 4 -4 84.99 6.5 1 -4 -4 2.5 1.6 1 4 -4 6.5 1.9 -1 4 4 4 2.2 -1 4 4 6 5.7 1 4 -4 4.6 1.6 1 4 -4 3.3 3.9 0 -4 -4 177.68 13.3 0 4 -4 175.88 13 0 4 -4 174.68 14.7 0 4 4 161.28 13.2 0 4 4 167.98 15.1 -1 -4 -4 108.49 8.8 1 -4 4 120.59 9.1 1 4 4 103.29 8.6 1 4 4 99.19 10.2 -1 4 -4 105.99 8.9 -1 4 -4 124.89 12.6 -2 -4 -4 0 1.2 2 -4 4 -1.3 1.5 -2 4 -4 -1.5 1.5 -2 4 -4 -15.7 9.7 -3 -4 -4 81.99 6.5 3 -4 4 44.5 16.8 3 -4 4 71.79 6.6 3 4 4 71.59 7 3 4 4 79.89 6.2 -4 -4 -4 590.34 38.9 4 -4 4 453.05 43.4 -5 -4 -4 306.07 22.1 5 -4 4 285.37 22.3 5 -4 4 270.27 27.6 5 4 4 327.67 25.5 6 -4 4 0.9 1.3 -6 -4 -4 0.6 1.1 6 -4 4 -14.6 6.9 6 -4 4 -1.3 1.5 6 4 4 3 3.2 -6 4 -4 1.6 3.4 -7 4 -4 42.8 7.6 7 4 4 42.1 7.9 8 4 4 47.7 8 -8 4 -4 70.49 9.1 -9 4 -4 54.09 7.9 9 4 4 32.6 6.8 -10 4 -4 41.4 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4.2 -3 -3 -8 256.87 19.1 3 -3 8 258.87 25.1 -3 3 -8 246.18 19.5 3 3 8 262.47 18.6 3 3 8 251.97 19.4 4 -3 8 41.2 4.9 -4 -3 -8 33.3 3.4 4 -3 8 19.6 13.3 4 -3 8 34.7 4.1 4 -3 8 41.3 3.4 -4 3 -8 28.5 5.4 -4 3 -8 39.6 4.5 4 3 8 48 7.1 5 -3 8 110.69 8.9 5 -3 8 97.39 10.3 5 -3 8 119.79 8.2 5 -3 8 104.49 8.3 5 3 8 121.49 11.7 -5 3 -8 104.69 11.6 -6 -3 -8 -2.4 3.2 -6 3 -8 1 4.8 6 3 8 -2.5 2.4 -7 3 -8 105.49 12.4 7 3 8 104.69 12.1 8 3 8 67.49 11.6 -8 3 -8 80.99 14.9 9 3 8 105.09 11.7 -9 3 -8 110.99 11.9 10 3 8 1.7 2.2 -10 3 -8 1.5 3.3 10 4 -8 -4.8 8.7 9 -4 -8 11.4 2.8 9 4 -8 -5.5 14.4 8 -4 -8 3.3 3.1 8 4 -8 5.6 4.8 8 4 -8 3.8 2.6 7 -4 -8 5 4.4 7 -4 -8 0.7 2.8 7 4 -8 3.5 3.6 7 4 -8 2.5 3.1 6 -4 -8 161.28 15 6 -4 -8 181.98 17 6 4 -8 153.48 13.9 6 4 -8 159.58 15.8 5 -4 -8 154.78 12.9 5 -4 -8 166.08 14.5 5 -4 -8 183.68 16.2 -5 4 8 128.49 13.5 5 4 -8 147.89 12.9 5 4 -8 138.79 14.7 -5 4 8 154.08 14.5 4 -4 -8 51.79 5.8 4 -4 -8 48.3 7.5 4 4 -8 42.5 5.4 -4 4 8 42.9 7.2 4 4 -8 43.7 5.5 -4 4 8 54.89 7.4 -4 4 8 49.99 22 -3 -4 8 648.64 46.4 3 -4 -8 606.04 42.9 3 4 -8 608.34 43.1 -3 4 8 562.64 43.4 -3 4 8 574.54 48.9 3 4 -8 498.05 42.6 -2 -4 8 17.8 6.9 2 -4 -8 10.6 2.5 -2 -4 8 15.1 2.3 -2 4 8 12.1 3.2 2 4 -8 9.3 2.7 -2 4 8 9.9 9.8 1 -4 -8 1005.9 75.79 -1 4 8 1023.6 75.99 1 4 -8 1115.39 75.99 0 -4 -8 17.3 2.8 0 4 -8 16.3 3 0 4 8 13.1 3.1 0 4 -8 6.8 7.7 0 4 -8 13.8 2.5 0 4 8 6.8 5.4 -1 -4 -8 1 1.4 -1 4 -8 -1.1 1.6 1 4 8 1.9 1.8 -1 4 -8 11.5 11.3 1 4 8 0 4.6 -2 -4 -8 27.3 3.5 2 -4 8 27.7 3.7 -2 4 -8 23.7 3.7 2 4 8 26.6 5.2 2 4 8 19.4 2.8 -3 -4 -8 24.3 3.2 -3 4 -8 18.3 4.8 -3 4 -8 16 3.2 3 4 8 24 2.5 3 4 8 16.7 4 -4 -4 -8 5.2 1.6 4 -4 8 2.7 13.9 4 4 8 1.6 3.4 -4 4 -8 5.4 3.6 5 -4 8 148.89 10.3 5 -4 8 130.09 18 5 -4 8 112.29 10.7 5 -4 8 148.29 11.6 5 4 8 144.99 13.8 -5 4 -8 132.89 13.9 -6 -4 -8 0.5 3.6 -6 4 -8 2.7 4.4 6 4 8 4 3.7 -7 4 -8 46.1 8.7 7 4 8 45 8.3 -8 4 -8 39.3 7.1 8 4 8 28.4 6.7 9 4 8 39.1 7 -9 4 -8 52.79 8.4 -10 4 -8 -0.7 2.6 10 4 8 -0.8 2 10 5 -8 8.2 9.8 9 -5 -8 41.1 4.8 9 5 -8 29.4 17.2 8 -5 -8 42.2 6.1 8 5 -8 41.8 8.2 8 5 -8 52.99 5.6 7 -5 -8 8.6 4.2 7 5 -8 10.6 4.2 7 5 -8 6.7 3.3 6 -5 -8 -2.3 2.9 6 5 -8 1.2 2.8 -6 5 8 -2 3.7 6 5 -8 7.7 3.1 5 -5 -8 32.4 4.9 -5 5 8 24.6 5.5 -5 5 8 45.6 6.7 5 5 -8 32.8 6.1 4 -5 -8 128.69 12.2 4 -5 -8 106.89 10.2 -4 5 8 113.29 27.5 4 5 -8 107.09 10.4 4 5 -8 127.39 12.6 -4 5 8 114.09 11.5 -4 5 8 123.49 11.9 4 5 -8 112.19 10.3 3 -5 -8 120.49 14.3 -3 5 8 95.29 19.5 -3 5 8 135.99 12.9 3 5 -8 137.99 11.7 3 5 -8 132.69 11.3 -3 5 8 137.29 12.3 -3 5 8 142.29 12.8 -2 -5 8 175.88 17.1 -2 -5 8 179.98 13 2 -5 -8 154.78 13.6 -2 5 8 169.18 14.8 -2 5 8 171.08 14.2 -2 5 8 161.68 21.9 2 5 -8 149.69 13.3 2 5 -8 159.88 13.8 1 -5 -8 131.59 12.1 -1 5 8 155.48 18.3 -1 5 8 148.59 12.6 1 5 -8 160.78 12.7 0 -5 -8 138.79 12.4 0 5 8 146.39 12.5 0 5 8 157.98 16.3 0 5 -8 149.99 12.2 0 5 -8 167.18 18.1 0 5 -8 164.78 12.9 -1 -5 -8 9.1 2.3 1 -5 8 12.3 3.2 1 5 8 13.2 5.8 1 5 8 12.3 2.7 -1 5 -8 9.2 2.7 -1 5 -8 -5.1 15 2 -5 8 4 1.8 -2 -5 -8 0.4 1.4 2 -5 8 3.8 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-2 20 2 2.1 5 -2 -20 3.1 2.6 -5 2 20 2.6 2.6 5 2 -20 3.3 2.6 4 -2 -20 -0.4 2.6 -4 -2 20 3.3 3.8 -4 2 20 1.4 3.3 4 2 -20 2.2 2.8 -3 -2 20 42.8 6 3 -2 -20 42.3 5.5 3 -2 -20 57.59 7.6 -3 2 20 28.9 5.2 3 2 -20 50.89 6.6 2 -2 -20 0.9 4.4 -2 -2 20 2.8 2.9 -2 2 20 2.2 3.1 2 2 -20 3.3 4.5 -1 -2 20 31.1 4.9 1 2 -20 42.5 10.3 -1 2 20 29.3 5 0 -2 20 25.6 4.4 0 -2 20 22.9 17.8 0 2 -20 20.2 4.8 0 2 20 -2.9 18.4 0 2 20 15 3.5 -1 -2 -20 7.7 3.8 1 -2 20 4.9 2.5 1 2 20 2.3 2.2 -1 2 -20 3.5 3.2 2 -2 20 3.8 2.2 -2 -2 -20 6.5 3.6 -2 2 -20 5.3 3.2 -3 -2 -20 72.89 8.7 -3 2 -20 77.39 8.5 -4 -2 -20 -2.1 2.2 -4 2 -20 -1.3 2.9 -5 -2 -20 30.3 5 -5 2 -20 31.7 5.2 -5 -3 20 -0.8 2.4 5 -3 -20 1.1 2.4 5 3 -20 -0.7 2.1 -5 3 20 0.5 1.9 -4 -3 20 42.4 5.7 4 -3 -20 32.2 5.1 4 3 -20 48.1 6 -4 3 20 35.7 4.9 -3 -3 20 43.4 6.1 3 -3 -20 57.79 7.2 3 3 -20 59.19 6.8 -3 3 20 39.4 5.5 -2 -3 20 5.5 2.9 2 -3 -20 12.7 4.8 -2 3 20 2.2 2.8 2 3 -20 7.9 4.6 -1 -3 20 4.4 2.9 1 3 -20 5.6 4.1 -1 3 20 4.8 3.1 0 -3 20 3.8 2.8 0 3 -20 0.3 3.5 0 3 20 2.9 2.6 1 -3 20 15.1 3.2 1 3 20 17.5 3.5 -1 3 -20 14.2 4.3 1 3 20 8.9 2.6 -2 -3 -20 5.3 3.3 2 -3 20 5.5 2.4 -2 3 -20 2.6 3.2 -3 -3 -20 5.5 3.4 -3 3 -20 16.5 4.4 -4 -3 -20 1.6 3 -4 3 -20 4.7 3.1 -5 -3 -20 2.4 2.6 -5 3 -20 0 2.1 -5 -4 20 4.5 2.1 5 -4 -20 -1.1 2.5 -5 4 20 2.5 2.3 5 4 -20 0.2 2.1 4 -4 -20 2.5 2.5 -4 -4 20 -2.1 2 -4 4 20 -1.8 2.2 4 4 -20 -0.1 2.4 3 -4 -20 10.6 3.8 -3 -4 20 10.2 3.3 -3 4 20 5.3 3.6 3 4 -20 5.4 3.1 -2 -4 20 0.8 2.4 2 4 -20 0.9 3.1 -2 4 20 2.8 2.5 -1 -4 20 0.9 2.4 -1 4 20 3.5 2.5 1 4 -20 5.5 4.4 0 -4 20 2.8 2.3 0 4 20 -1.3 1.9 1 -4 20 3.1 2.4 1 4 20 2.2 2.2 -1 4 -20 8.2 3.9 1 4 20 1.1 2.2 -2 -4 -20 6.3 3.1 2 4 20 3.5 2.5 -2 4 -20 5.5 3.6 -3 -4 -20 0.8 3.2 -3 4 -20 1.4 3.1 -4 -4 -20 -0.3 2.5 -4 4 -20 0.2 2.6 -5 -4 -20 0.4 2.1 -5 4 -20 -1.7 2 -4 -5 20 1.8 2.3 4 -5 -20 -0.2 2.5 4 5 -20 -4 1.7 -4 5 20 -0.5 2.2 3 -5 -20 25.9 4.6 -3 -5 20 30.2 4.4 -3 5 20 22 3.6 3 5 -20 30.8 4.2 -2 -5 20 7.5 2.8 -2 5 20 7.5 3.1 2 5 -20 12.4 3.4 -1 -5 20 2.6 2.4 -1 5 20 0.3 3.1 1 5 -20 -4.5 3.3 0 -5 20 12.8 3.2 0 5 20 11.5 3.1 1 -5 20 4 3.1 1 5 20 5.5 2.4 2 -5 20 13.4 2.7 -2 -5 -20 10.8 3.9 2 5 20 8.2 2.6 -2 5 -20 14 4.3 -3 -5 -20 7.6 3.2 -3 5 -20 5.9 3.6 3 5 20 2.9 2.1 -4 -5 -20 -0.8 1.9 -4 5 -20 0 3.2 -3 -6 20 0.1 1.9 -3 6 20 -0.7 1.6 3 6 -20 3.3 3.6 -2 -6 20 3.9 2.4 2 6 -20 6.8 3.7 -2 6 20 3.3 2.1 -1 -6 20 5.2 2.5 -1 6 20 0.7 1.7 1 6 -20 7.7 3.3 0 -6 20 1.4 2.1 0 6 20 1.4 1.5 1 -6 20 57.89 5.6 1 6 20 47.4 5.4 -2 -6 -20 -1 2.2 2 -6 20 2.5 1.8 2 6 20 1.7 2.2 -3 -6 -20 0.8 2 3 6 20 -1.2 1.9 -1 -7 20 0.1 1.9 -1 7 20 -0.4 1.9 0 -7 20 21.6 3.2 0 7 20 15.4 2.7 1 -7 20 1.3 1.8 1 7 20 0.2 1.5 -5 0 21 0.3 2.3 5 0 -21 -2.5 2.1 -4 0 21 1.4 2.6 4 0 -21 0.7 2.5 3 0 -21 8.6 3.8 -3 0 21 9.1 3.7 -2 0 21 1.5 2.6 2 0 -21 -5.4 3.7 -1 0 21 -1.7 2.1 1 0 -21 3.9 2.9 0 0 21 2.5 2.5 0 0 -21 0.2 2.8 -1 0 -21 9.9 3.7 1 0 21 9 2.7 -2 0 -21 -0.4 2.7 -3 0 -21 263.57 22.3 -4 0 -21 0.1 2.7 -5 0 -21 16.1 3.6 5 -1 -21 19.8 3.7 -5 -1 21 18.1 3.4 -5 1 21 22.5 3.8 5 1 -21 23.4 3.8 -4 -1 21 17.6 3.2 4 -1 -21 29.4 4.8 -4 1 21 18.4 3.5 4 1 -21 30 4.4 3 -1 -21 0.1 3.2 -3 -1 21 4.1 2.8 3 1 -21 1.3 2.9 -3 1 21 0.3 2.2 -2 -1 21 -0.6 2.2 2 -1 -21 -3.9 3.5 2 -1 -21 2.5 2.8 -2 1 21 -0.7 2.1 2 1 -21 5.1 3.5 1 -1 -21 5.8 4.8 -1 -1 21 2.3 2.4 -1 1 21 2.5 2.4 1 1 -21 1.4 3.2 0 -1 -21 16.4 4.2 0 -1 21 13.5 3.4 0 1 -21 13.8 5.3 0 1 21 13.8 3.2 -1 -1 -21 36.6 5.3 1 -1 21 34.1 4.2 1 1 21 18.9 3.3 -1 1 -21 28.3 5.1 -2 -1 -21 73.79 8.5 -2 1 -21 76.49 8.5 -3 -1 -21 17.6 4.9 -3 1 -21 10.3 3.9 -4 -1 -21 20.5 4.4 -4 1 -21 18.3 4.2 -5 -1 -21 15.7 3.5 -5 1 -21 18.4 3.8 5 -2 -21 40.1 5.2 -5 -2 21 28.1 4.4 -5 2 21 34.1 4.2 5 2 -21 36.4 4.6 4 -2 -21 5.6 2.9 -4 -2 21 4.7 2.7 4 2 -21 4.5 2.8 -4 2 21 2.1 2.2 -3 -2 21 10.5 3.2 3 -2 -21 16.6 4.2 3 2 -21 7.7 3.7 -3 2 21 11.9 4.2 2 -2 -21 2.3 5.7 2 -2 -21 0.6 2.4 -2 -2 21 0.1 2.2 -2 2 21 -1.4 2 2 2 -21 5 3.7 1 -2 -21 1.9 3.9 -1 -2 21 2.5 2.4 -1 2 21 -0.1 2.3 0 -2 -21 11.9 3.7 0 -2 21 4.1 2.5 0 2 -21 4.7 3.5 0 2 21 7.6 2.7 -1 -2 -21 152.68 13.1 1 -2 21 128.99 11.5 -1 2 -21 145.99 12.7 -2 -2 -21 0.9 2.8 2 -2 21 -0.3 1.6 -2 2 -21 0.9 2.9 -3 -2 -21 15.9 4.6 -3 2 -21 25.9 4.8 -4 -2 -21 0.5 2.8 -4 2 -21 0.7 2.4 4 -3 -21 -1.1 2.5 -4 -3 21 -1.1 2 4 3 -21 -2.9 2 -4 3 21 0.8 2.2 -3 -3 21 12 3.2 3 -3 -21 8.9 3.9 -3 3 21 13.3 3.3 3 3 -21 10.2 3.2 2 -3 -21 11.2 3 -2 -3 21 1.8 2.6 -2 3 21 6.5 2.8 2 3 -21 11.1 3.9 1 -3 -21 6.6 3.1 -1 -3 21 2 2.3 -1 3 21 3.1 2.4 0 -3 21 75.19 7.9 0 -3 -21 97.59 9.3 0 3 21 86.79 8.3 1 -3 21 19.6 3.7 -1 -3 -21 13.2 3.7 -1 3 -21 9.9 3.8 1 3 21 8.1 2 2 -3 21 0.2 1.8 -2 3 -21 -2.5 2.6 -3 -3 -21 148.79 13.3 -3 3 -21 146.39 13 -4 -3 -21 -0.6 2.4 -4 3 -21 -3.5 2.1 4 -4 -21 16.4 3.7 -4 -4 21 21.5 3.2 4 4 -21 24.8 3.9 -4 4 21 14.2 2.6 -3 -4 21 2.4 2.3 3 -4 -21 0.7 2 3 -4 -21 1.9 3.3 -3 4 21 4.1 2.1 3 4 -21 1.6 2.3 -2 -4 21 8.8 2.6 2 4 -21 2.8 4.4 -2 4 21 4.2 2.4 -1 -4 21 0.4 2.1 -1 4 21 0 1.7 0 -4 21 4.4 2.7 0 4 21 2 1.7 0 4 21 1.9 1.9 1 -4 21 6 2.3 -1 -4 -21 5.3 2.8 -2 -4 -21 6 3.3 2 -4 21 0.4 1.6 -2 4 -21 2.3 3.4 -3 -4 -21 2.1 2.6 -3 4 -21 2.3 2.9 -4 -4 -21 28.5 4.4 -4 4 -21 38 4.8 -3 -5 21 1 1.9 3 -5 -21 -1.2 2 3 5 -21 -2.3 1.8 -3 5 21 2 1.9 -2 -5 21 3.1 2.1 -2 5 21 0.3 1.8 2 5 -21 1.7 2.3 -1 -5 21 -0.2 1.9 -1 5 21 2.7 1.9 0 -5 21 5 2.2 0 5 21 1.7 1.4 0 5 21 0.6 1.8 1 -5 21 1.8 1.9 -1 -5 -21 1.9 2.4 1 5 21 1.3 1.6 -2 -5 -21 0.7 2.3 -3 -5 -21 -1.3 2.2 -3 5 -21 0.9 3.7 -1 -6 21 -0.2 1.8 -1 6 21 0.4 1.2 0 -6 21 0.8 1.7 0 6 21 -1.2 1.2 1 -6 21 1.6 1.9 -1 -6 -21 0.6 2.2 1 6 21 1.2 1.5 -4 0 22 12.6 2.6 4 0 -22 23.5 3.6 -3 0 22 -0.8 1.9 3 0 -22 -0.3 2.6 -2 0 22 13 3.3 2 0 -22 9.9 5.3 1 0 -22 -2.4 3.6 -1 0 22 1.2 2.7 0 0 -22 -1.2 2.2 0 0 22 -0.6 1.9 1 0 22 -1 1.5 -1 0 -22 0.7 2.5 -2 0 -22 40.5 5.9 -3 0 -22 0.2 2.6 -4 0 -22 6.9 2.6 -4 -1 22 14.3 3.2 4 -1 -22 14.1 3.1 4 1 -22 15.5 3.4 3 -1 -22 6.8 3.1 -3 -1 22 4.3 2 3 1 -22 4.4 2.7 -3 1 22 3.5 2.2 -2 -1 22 -0.4 2.1 2 1 -22 -4.3 3.1 -2 1 22 -1.7 1.9 -1 -1 22 1.4 2.2 1 -1 -22 -1 2.3 -1 1 22 -0.4 1.8 0 -1 22 15 2.9 0 -1 -22 16.5 3.9 0 1 22 15.2 2.9 0 1 -22 24.7 4 1 -1 22 19.3 3 -1 -1 -22 26.8 4.4 -1 1 -22 31 4.8 1 1 22 20.5 2.6 -2 -1 -22 8.2 3.1 -2 1 -22 6.2 2.7 -3 -1 -22 -0.3 2.3 -3 1 -22 -0.1 2.4 -4 -1 -22 24.7 4 -4 1 -22 32.5 4.4 -3 -2 22 1.7 2.1 3 -2 -22 0 2.8 -3 2 22 1 2.2 3 2 -22 6 2.8 -2 -2 22 0.4 2.1 2 -2 -22 1.3 3.4 -2 2 22 -0.5 1.8 2 2 -22 0.7 3.1 1 -2 -22 3.6 2.4 -1 -2 22 2.5 2.2 -1 2 22 2 1.9 0 -2 -22 22.6 4.1 0 -2 22 27.5 3.7 0 2 22 19.4 3.1 1 -2 22 10.9 2.3 -1 -2 -22 7.4 3.2 -1 2 -22 16 3.7 -2 -2 -22 37.1 5.8 -2 2 -22 43.5 5.4 -3 -2 -22 11.3 3.5 -3 2 -22 8.4 2.9 -3 -3 22 1.2 2.1 3 3 -22 3 2.2 -3 3 22 2.1 1.9 -2 -3 22 -1.5 1.8 2 -3 -22 0.5 2.1 -2 3 22 0.3 1.9 2 3 -22 -1.9 2.7 -1 -3 22 22.9 3.5 1 -3 -22 24.1 3.7 -1 3 22 16.6 2.9 0 -3 -22 9.4 3 0 -3 22 12.7 2.7 0 3 22 8.2 2 1 -3 22 -1.1 1.6 -1 -3 -22 1.4 2.5 -2 -3 -22 -0.3 2.2 -2 3 -22 -0.8 2.4 -3 -3 -22 31.4 4.8 -3 3 -22 34.1 4.6 -2 -4 22 11.7 2.7 2 -4 -22 7.4 2.2 2 4 -22 4.8 3.3 -2 4 22 5.7 2 1 -4 -22 -2.4 1.8 -1 -4 22 1.7 1.7 -1 4 22 0.5 1.5 0 -4 22 1.6 1.8 0 -4 -22 1.6 2.4 0 4 22 1.8 1.7 -1 -4 -22 1.3 2.4 1 -4 22 -0.1 1.6 -2 -4 -22 8.6 3 -2 0 23 -0.5 1.7 -1 0 23 14.7 2.6 0 0 23 0.1 1.6 0 0 -23 0.4 2.3 -1 0 -23 33.7 5.8 -2 0 -23 0.6 2.3 -2 -1 23 5.7 2.1 -2 1 23 4.3 1.8 -1 -1 23 22.4 3.4 -1 1 23 24.4 3.2 0 -1 -23 6.7 2.6 0 -1 23 5.8 1.8 0 1 23 3.7 1.6 -1 -1 -23 3.2 2.5 -1 1 -23 3.1 2.4 -2 -1 -23 0.4 2 -2 1 -23 -0.4 2.2 -2 -2 23 13.2 2.8 -2 2 23 8.3 2.1 1 -2 -23 7.7 3 -1 -2 23 7.6 2.1 -1 2 23 6.9 1.8 0 -2 23 1.6 1.6 0 -2 -23 -2 1.8 -1 -2 -23 0.8 2 0 -3 -23 7.6 2.2 0 -3 23 8 3.1 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 C9 N1 B8 125.1(2) . . ? C9 N1 C12 106.7(2) . . ? C12 N1 B8 128.2(2) . . ? C15 O1 C17 117.9(2) . . ? B3 C1 H1 117.6 . . ? B3 C1 B4 63.05(18) . . ? B3 C1 B6 115.1(2) . . ? B3 C1 B7 115.38(19) . . ? B3 C1 B9 62.69(17) . . ? B4 C1 H1 117.6 . . ? B4 C1 B9 115.7(2) . . ? B6 C1 H1 117.1 . . ? B6 C1 B4 62.43(18) . . ? B6 C1 B9 116.6(2) . . ? B7 C1 H1 117.0 . . ? B7 C1 B4 115.1(2) . . ? B7 C1 B6 63.29(17) . . ? B7 C1 B9 63.82(16) . . ? B9 C1 H1 116.5 . . ? C2 B1 H1A 125.0 . . ? C2 B1 B2 58.79(17) . . ? C2 B1 B5 58.49(16) . . ? C2 B1 B8 105.24(19) . . ? C2 B1 B10 104.9(2) . . ? B2 B1 H1A 121.5 . . ? B2 B1 B10 59.46(17) . . ? B5 B1 H1A 120.8 . . ? B5 B1 B2 108.4(2) . . ? B5 B1 B8 60.65(15) . . ? B5 B1 B10 109.9(2) . . ? B8 B1 H1A 121.3 . . ? B8 B1 B2 109.0(2) . . ? B8 B1 B10 61.75(16) . . ? B10 B1 H1A 121.5 . . ? B1 C2 H2 118.0 . . ? B1 C2 B2 62.82(17) . . ? B2 C2 H2 117.6 . . ? B3 C2 B1 114.3(2) . . ? B3 C2 H2 117.6 . . ? B3 C2 B2 62.34(18) . . ? B3 C2 B5 115.4(2) . . ? B4 C2 B1 114.5(2) . . ? B4 C2 H2 117.5 . . ? B4 C2 B2 115.0(2) . . ? B4 C2 B3 63.30(18) . . ? B4 C2 B5 62.77(17) . . ? B5 C2 B1 62.72(16) . . ? B5 C2 H2 117.3 . . ? B5 C2 B2 115.3(2) . . ? B1 B2 H2A 121.5 . . ? C2 B2 B1 58.40(16) . . ? C2 B2 H2A 124.8 . . ? C2 B2 B3 58.33(17) . . ? C2 B2 B9 104.7(2) . . ? C2 B2 B10 105.7(2) . . ? B3 B2 B1 107.4(2) . . ? B3 B2 H2A 121.7 . . ? B3 B2 B9 59.95(17) . . ? B3 B2 B10 108.6(2) . . ? B9 B2 B1 108.3(2) . . ? B9 B2 H2A 122.2 . . ? B9 B2 B10 60.46(17) . . ? B10 B2 B1 60.77(17) . . ? B10 B2 H2A 121.4 . . ? C3 N2 C6 105.0(2) . . ? C3 N2 B10 120.5(2) . . ? C6 N2 B10 134.5(2) . . ? C7 O2 C8 117.6(3) . . ? N2 C3 H3 124.8 . . ? C4 C3 N2 110.4(3) . . ? C4 C3 H3 124.8 . . ? C1 B3 C2 100.6(2) . . ? C1 B3 B2 104.4(2) . . ? C1 B3 H3A 125.9 . . ? C1 B3 B4 58.73(17) . . ? C1 B3 B9 58.97(16) . . ? C2 B3 B2 59.33(17) . . ? C2 B3 H3A 125.5 . . ? C2 B3 B4 58.10(17) . . ? C2 B3 B9 105.6(2) . . ? B2 B3 H3A 122.0 . . ? B2 B3 B4 108.2(2) . . ? B2 B3 B9 60.20(17) . . ? B4 B3 H3A 121.1 . . ? B9 B3 H3A 121.3 . . ? B9 B3 B4 109.0(2) . . ? C1 B4 B3 58.23(17) . . ? C1 B4 H4 125.9 . . ? C1 B4 B5 104.6(2) . . ? C1 B4 B6 58.74(17) . . ? C2 B4 C1 100.6(2) . . ? C2 B4 B3 58.61(17) . . ? C2 B4 H4 125.6 . . ? C2 B4 B5 59.03(17) . . ? C2 B4 B6 104.9(2) . . ? B3 B4 H4 121.2 . . ? B5 B4 B3 108.4(2) . . ? B5 B4 H4 121.8 . . ? B6 B4 B3 108.1(2) . . ? B6 B4 H4 121.9 . . ? B6 B4 B5 60.15(17) . . ? C3 C4 H4A 126.4 . . ? C3 C4 C5 107.2(3) . . ? C5 C4 H4A 126.4 . . ? B1 B5 H5 121.8 . . ? B1 B5 B8 59.85(15) . . ? C2 B5 B1 58.79(15) . . ? C2 B5 B4 58.20(16) . . ? C2 B5 H5 125.0 . . ? C2 B5 B6 104.0(2) . . ? C2 B5 B8 104.8(2) . . ? B4 B5 B1 107.5(2) . . ? B4 B5 H5 121.7 . . ? B4 B5 B6 59.88(17) . . ? B4 B5 B8 108.1(2) . . ? B6 B5 B1 107.3(2) . . ? B6 B5 H5 122.8 . . ? B6 B5 B8 59.96(16) . . ? B8 B5 H5 122.1 . . ? C4 C5 H5A 125.9 . . ? C6 C5 C4 108.1(3) . . ? C6 C5 H5A 125.9 . . ? N2 C6 C7 124.6(3) . . ? C5 C6 N2 109.4(3) . . ? C5 C6 C7 125.7(3) . . ? C1 B6 B4 58.82(17) . . ? C1 B6 B5 104.5(2) . . ? C1 B6 H6 125.1 . . ? C1 B6 B7 58.27(16) . . ? C1 B6 B8 104.58(19) . . ? B4 B6 B5 59.96(17) . . ? B4 B6 H6 121.2 . . ? B4 B6 B7 108.0(2) . . ? B4 B6 B8 108.8(2) . . ? B5 B6 H6 122.2 . . ? B5 B6 B7 108.19(19) . . ? B5 B6 B8 60.76(16) . . ? B7 B6 H6 121.7 . . ? B8 B6 H6 121.9 . . ? B8 B6 B7 59.90(16) . . ? C1 B7 B6 58.43(16) . . ? C1 B7 H7 125.5 . . ? C1 B7 B8 104.8(2) . . ? C1 B7 B9 58.26(16) . . ? C1 B7 B10 104.46(19) . . ? B6 B7 H7 121.3 . . ? B6 B7 B9 107.9(2) . . ? B6 B7 B10 109.3(2) . . ? B8 B7 B6 59.98(17) . . ? B8 B7 H7 121.3 . . ? B8 B7 B9 109.38(19) . . ? B8 B7 B10 62.03(16) . . ? B9 B7 H7 121.4 . . ? B10 B7 H7 121.5 . . ? B10 B7 B9 59.77(16) . . ? O2 C7 C6 109.6(3) . . ? O3A C7 O2 111.6(16) . . ? O3A C7 C6 118(2) . . ? O3 C7 O2 122.3(4) . . ? O3 C7 C6 127.2(3) . . ? N1 B8 B1 120.4(2) . . ? N1 B8 B5 120.9(2) . . ? N1 B8 B6 123.8(2) . . ? N1 B8 B7 124.5(2) . . ? N1 B8 B10 121.9(2) . . ? B1 B8 B5 59.50(15) . . ? B1 B8 B6 106.47(19) . . ? B1 B8 B10 59.67(16) . . ? B5 B8 B10 107.37(19) . . ? B6 B8 B5 59.29(16) . . ? B6 B8 B10 107.2(2) . . ? B7 B8 B1 106.5(2) . . ? B7 B8 B5 107.2(2) . . ? B7 B8 B6 60.12(17) . . ? B7 B8 B10 59.22(16) . . ? O2 C8 H8A 109.5 . . ? O2 C8 H8B 109.5 . . ? O2 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C1 B9 B2 103.6(2) . . ? C1 B9 B3 58.35(16) . . ? C1 B9 B7 57.92(15) . . ? C1 B9 H9 125.4 . . ? C1 B9 B10 104.2(2) . . ? B2 B9 B7 106.8(2) . . ? B2 B9 H9 123.0 . . ? B2 B9 B10 59.93(16) . . ? B3 B9 B2 59.85(17) . . ? B3 B9 B7 107.0(2) . . ? B3 B9 H9 121.6 . . ? B3 B9 B10 108.2(2) . . ? B7 B9 H9 122.3 . . ? B10 B9 B7 59.83(16) . . ? B10 B9 H9 122.2 . . ? N1 C9 H9A 124.2 . . ? C10 C9 N1 111.6(2) . . ? C10 C9 H9A 124.2 . . ? C9 C10 H10 126.6 . . ? C9 C10 C11 106.7(2) . . ? C11 C10 H10 126.6 . . ? B1 B10 B8 58.58(15) . . ? B2 B10 B1 59.77(17) . . ? B2 B10 B7 107.0(2) . . ? B2 B10 B8 106.7(2) . . ? B2 B10 B9 59.61(17) . . ? N2 B10 B1 117.2(2) . . ? N2 B10 B2 117.35(19) . . ? N2 B10 B7 129.4(2) . . ? N2 B10 B8 123.5(2) . . ? N2 B10 B9 124.5(2) . . ? B7 B10 B1 105.2(2) . . ? B7 B10 B8 58.75(15) . . ? B9 B10 B1 106.9(2) . . ? B9 B10 B7 60.40(16) . . ? B9 B10 B8 107.29(19) . . ? C12 C11 C10 106.5(2) . . ? C14 C11 C10 133.8(2) . . ? C14 C11 C12 119.6(2) . . ? N1 C12 C11 108.4(2) . . ? C13 C12 N1 130.8(2) . . ? C13 C12 C11 120.8(2) . . ? C12 C13 H13 120.6 . . ? C16 C13 C12 118.8(2) . . ? C16 C13 H13 120.6 . . ? C11 C14 H14 120.5 . . ? C15 C14 C11 119.0(2) . . ? C15 C14 H14 120.5 . . ? O1 C15 C16 122.9(2) . . ? C14 C15 O1 115.7(2) . . ? C14 C15 C16 121.4(2) . . ? C13 C16 C15 120.4(2) . . ? C13 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? O1 C17 H17A 109.5 . . ? O1 C17 H17B 109.5 . . ? O1 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? 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 N1 B8 1.491(3) . ? N1 C9 1.385(3) . ? N1 C12 1.396(3) . ? O1 C15 1.388(3) . ? O1 C17 1.417(3) . ? C1 H1 1.1200 . ? C1 B3 1.695(4) . ? C1 B4 1.705(4) . ? C1 B6 1.703(4) . ? C1 B7 1.700(4) . ? C1 B9 1.707(4) . ? B1 H1A 1.1200 . ? B1 C2 1.710(4) . ? B1 B2 1.786(4) . ? B1 B5 1.777(4) . ? B1 B8 1.783(4) . ? B1 B10 1.804(4) . ? C2 H2 1.1200 . ? C2 B2 1.717(4) . ? C2 B3 1.699(4) . ? C2 B4 1.689(4) . ? C2 B5 1.704(4) . ? B2 H2A 1.1200 . ? B2 B3 1.768(4) . ? B2 B9 1.774(4) . ? B2 B10 1.780(4) . ? N2 C3 1.378(3) . ? N2 C6 1.409(3) . ? N2 B10 1.501(3) . ? O2 C7 1.345(4) . ? O2 C8 1.429(5) . ? C3 H3 0.9500 . ? C3 C4 1.373(4) . ? O3A C7 1.26(3) . ? O3 C7 1.195(5) . ? B3 H3A 1.1200 . ? B3 B4 1.778(5) . ? B3 B9 1.770(4) . ? B4 H4 1.1200 . ? B4 B5 1.768(4) . ? B4 B6 1.766(4) . ? C4 H4A 0.9500 . ? C4 C5 1.383(5) . ? B5 H5 1.1200 . ? B5 B6 1.771(4) . ? B5 B8 1.797(4) . ? C5 H5A 0.9500 . ? C5 C6 1.362(4) . ? C6 C7 1.465(5) . ? B6 H6 1.1200 . ? B6 B7 1.786(4) . ? B6 B8 1.783(4) . ? B7 H7 1.1200 . ? B7 B8 1.782(4) . ? B7 B9 1.801(4) . ? B7 B10 1.790(4) . ? B8 B10 1.841(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? B9 H9 1.1200 . ? B9 B10 1.789(4) . ? C9 H9A 0.9500 . ? C9 C10 1.356(4) . ? C10 H10 0.9500 . ? C10 C11 1.437(4) . ? C11 C12 1.418(3) . ? C11 C14 1.396(3) . ? C12 C13 1.391(4) . ? C13 H13 0.9500 . ? C13 C16 1.390(3) . ? C14 H14 0.9500 . ? C14 C15 1.382(4) . ? C15 C16 1.397(4) . ? C16 H16 0.9500 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? 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 N1 B8 B10 B1 109.1(3) . . . . ? N1 B8 B10 B2 146.0(2) . . . . ? N1 B8 B10 N2 5.2(4) . . . . ? N1 B8 B10 B7 -114.0(3) . . . . ? N1 B8 B10 B9 -151.4(2) . . . . ? N1 C9 C10 C11 -0.5(3) . . . . ? N1 C12 C13 C16 177.4(2) . . . . ? O1 C15 C16 C13 -176.8(2) . . . . ? C1 B3 B4 C2 -129.1(2) . . . . ? C1 B3 B4 B5 -96.1(2) . . . . ? C1 B3 B4 B6 -32.43(19) . . . . ? C1 B3 B9 B2 132.7(2) . . . . ? C1 B3 B9 B7 32.78(19) . . . . ? C1 B3 B9 B10 95.9(2) . . . . ? C1 B4 B5 B1 -60.4(2) . . . . ? C1 B4 B5 C2 -93.7(2) . . . . ? C1 B4 B5 B6 39.83(18) . . . . ? C1 B4 B5 B8 2.8(3) . . . . ? C1 B4 B6 B5 -133.5(2) . . . . ? C1 B4 B6 B7 -32.52(19) . . . . ? C1 B4 B6 B8 -96.0(2) . . . . ? C1 B6 B7 B8 -134.47(19) . . . . ? C1 B6 B7 B9 -32.01(19) . . . . ? C1 B6 B7 B10 -95.4(2) . . . . ? C1 B6 B8 N1 152.5(2) . . . . ? C1 B6 B8 B1 -61.0(3) . . . . ? C1 B6 B8 B5 -98.7(2) . . . . ? C1 B6 B8 B7 38.84(18) . . . . ? C1 B6 B8 B10 1.6(3) . . . . ? C1 B7 B8 N1 -151.5(2) . . . . ? C1 B7 B8 B1 60.9(2) . . . . ? C1 B7 B8 B5 -1.6(2) . . . . ? C1 B7 B8 B6 -38.96(17) . . . . ? C1 B7 B8 B10 98.8(2) . . . . ? C1 B7 B9 B2 -95.8(2) . . . . ? C1 B7 B9 B3 -32.95(19) . . . . ? C1 B7 B9 B10 -134.4(2) . . . . ? C1 B7 B10 B1 -62.2(2) . . . . ? C1 B7 B10 B2 0.3(3) . . . . ? C1 B7 B10 N2 151.0(3) . . . . ? C1 B7 B10 B8 -99.3(2) . . . . ? C1 B7 B10 B9 38.83(19) . . . . ? C1 B9 B10 B1 59.7(2) . . . . ? C1 B9 B10 B2 97.7(2) . . . . ? C1 B9 B10 N2 -158.2(2) . . . . ? C1 B9 B10 B7 -38.61(18) . . . . ? C1 B9 B10 B8 -1.9(2) . . . . ? B1 C2 B2 B3 -142.4(2) . . . . ? B1 C2 B2 B9 -102.7(2) . . . . ? B1 C2 B2 B10 -39.85(19) . . . . ? B1 C2 B3 C1 -64.0(3) . . . . ? B1 C2 B3 B2 36.6(2) . . . . ? B1 C2 B3 B4 -106.4(2) . . . . ? B1 C2 B3 B9 -3.5(3) . . . . ? B1 C2 B4 C1 64.0(3) . . . . ? B1 C2 B4 B3 106.1(2) . . . . ? B1 C2 B4 B5 -36.8(2) . . . . ? B1 C2 B4 B6 3.8(3) . . . . ? B1 C2 B5 B4 142.2(2) . . . . ? B1 C2 B5 B6 101.9(2) . . . . ? B1 C2 B5 B8 39.82(19) . . . . ? B1 B2 B3 C1 60.9(3) . . . . ? B1 B2 B3 C2 -33.00(19) . . . . ? B1 B2 B3 B4 -0.4(3) . . . . ? B1 B2 B3 B9 101.5(2) . . . . ? B1 B2 B9 C1 -59.9(2) . . . . ? B1 B2 B9 B3 -99.9(2) . . . . ? B1 B2 B9 B7 0.3(3) . . . . ? B1 B2 B9 B10 38.86(19) . . . . ? B1 B2 B10 N2 107.1(3) . . . . ? B1 B2 B10 B7 -98.0(2) . . . . ? B1 B2 B10 B8 -36.38(18) . . . . ? B1 B2 B10 B9 -137.0(2) . . . . ? B1 B5 B6 C1 60.8(2) . . . . ? B1 B5 B6 B4 100.6(2) . . . . ? B1 B5 B6 B7 -0.1(3) . . . . ? B1 B5 B6 B8 -38.05(19) . . . . ? B1 B5 B8 N1 -109.4(3) . . . . ? B1 B5 B8 B6 137.1(2) . . . . ? B1 B5 B8 B7 99.3(2) . . . . ? B1 B5 B8 B10 37.03(19) . . . . ? B1 B8 B10 B2 36.91(19) . . . . ? B1 B8 B10 N2 -103.8(3) . . . . ? B1 B8 B10 B7 137.0(2) . . . . ? B1 B8 B10 B9 99.5(2) . . . . ? C2 B1 B2 B3 32.97(19) . . . . ? C2 B1 B2 B9 96.3(2) . . . . ? C2 B1 B2 B10 135.0(2) . . . . ? C2 B1 B5 B4 -33.13(19) . . . . ? C2 B1 B5 B6 -96.2(2) . . . . ? C2 B1 B5 B8 -134.3(2) . . . . ? C2 B1 B8 N1 149.4(2) . . . . ? C2 B1 B8 B5 39.2(2) . . . . ? C2 B1 B8 B6 1.6(3) . . . . ? C2 B1 B8 B7 -61.3(2) . . . . ? C2 B1 B8 B10 -99.0(2) . . . . ? C2 B1 B10 B2 -38.74(18) . . . . ? C2 B1 B10 N2 -146.1(2) . . . . ? C2 B1 B10 B7 62.3(2) . . . . ? C2 B1 B10 B8 99.5(2) . . . . ? C2 B1 B10 B9 -0.8(2) . . . . ? C2 B2 B3 C1 93.9(2) . . . . ? C2 B2 B3 B4 32.60(19) . . . . ? C2 B2 B3 B9 134.5(2) . . . . ? C2 B2 B9 C1 1.2(3) . . . . ? C2 B2 B9 B3 -38.89(19) . . . . ? C2 B2 B9 B7 61.3(2) . . . . ? C2 B2 B9 B10 99.9(2) . . . . ? C2 B2 B10 B1 38.71(18) . . . . ? C2 B2 B10 N2 145.9(2) . . . . ? C2 B2 B10 B7 -59.3(3) . . . . ? C2 B2 B10 B8 2.3(3) . . . . ? C2 B2 B10 B9 -98.2(2) . . . . ? C2 B3 B4 C1 129.1(2) . . . . ? C2 B3 B4 B5 33.01(19) . . . . ? C2 B3 B4 B6 96.7(2) . . . . ? C2 B3 B9 C1 -93.1(2) . . . . ? C2 B3 B9 B2 39.60(19) . . . . ? C2 B3 B9 B7 -60.3(2) . . . . ? C2 B3 B9 B10 2.7(3) . . . . ? C2 B4 B5 B1 33.36(19) . . . . ? C2 B4 B5 B6 133.6(2) . . . . ? C2 B4 B5 B8 96.6(2) . . . . ? C2 B4 B6 C1 93.5(2) . . . . ? C2 B4 B6 B5 -40.0(2) . . . . ? C2 B4 B6 B7 61.0(3) . . . . ? C2 B4 B6 B8 -2.5(3) . . . . ? C2 B5 B6 C1 -0.5(2) . . . . ? C2 B5 B6 B4 39.40(19) . . . . ? C2 B5 B6 B7 -61.3(2) . . . . ? C2 B5 B6 B8 -99.2(2) . . . . ? C2 B5 B8 N1 -148.7(2) . . . . ? C2 B5 B8 B1 -39.29(19) . . . . ? C2 B5 B8 B6 97.8(2) . . . . ? C2 B5 B8 B7 60.1(2) . . . . ? C2 B5 B8 B10 -2.3(3) . . . . ? B2 B1 C2 B3 -36.4(2) . . . . ? B2 B1 C2 B4 -106.8(3) . . . . ? B2 B1 C2 B5 -143.6(2) . . . . ? B2 B1 B5 C2 32.37(19) . . . . ? B2 B1 B5 B4 -0.8(3) . . . . ? B2 B1 B5 B6 -63.8(2) . . . . ? B2 B1 B5 B8 -101.9(2) . . . . ? B2 B1 B8 N1 -148.9(2) . . . . ? B2 B1 B8 B5 100.9(2) . . . . ? B2 B1 B8 B6 63.3(3) . . . . ? B2 B1 B8 B7 0.3(3) . . . . ? B2 B1 B8 B10 -37.33(19) . . . . ? B2 B1 B10 N2 -107.3(2) . . . . ? B2 B1 B10 B7 101.1(2) . . . . ? B2 B1 B10 B8 138.3(2) . . . . ? B2 B1 B10 B9 37.97(18) . . . . ? B2 C2 B3 C1 -100.5(2) . . . . ? B2 C2 B3 B4 -142.9(2) . . . . ? B2 C2 B3 B9 -40.02(19) . . . . ? B2 C2 B4 C1 -6.0(3) . . . . ? B2 C2 B4 B3 36.1(2) . . . . ? B2 C2 B4 B5 -106.8(2) . . . . ? B2 C2 B4 B6 -66.3(3) . . . . ? B2 C2 B5 B1 -35.7(2) . . . . ? B2 C2 B5 B4 106.4(2) . . . . ? B2 C2 B5 B6 66.2(3) . . . . ? B2 C2 B5 B8 4.1(3) . . . . ? B2 B3 B4 C1 96.1(2) . . . . ? B2 B3 B4 C2 -33.09(19) . . . . ? B2 B3 B4 B5 -0.1(3) . . . . ? B2 B3 B4 B6 63.6(3) . . . . ? B2 B3 B9 C1 -132.7(2) . . . . ? B2 B3 B9 B7 -99.9(2) . . . . ? B2 B3 B9 B10 -36.86(19) . . . . ? B2 B9 B10 B1 -38.04(18) . . . . ? B2 B9 B10 N2 104.1(3) . . . . ? B2 B9 B10 B7 -136.3(2) . . . . ? B2 B9 B10 B8 -99.6(2) . . . . ? N2 C3 C4 C5 0.7(3) . . . . ? N2 C6 C7 O2 175.4(3) . . . . ? N2 C6 C7 O3A 46(4) . . . . ? N2 C6 C7 O3 -15.2(7) . . . . ? C3 N2 C6 C5 0.1(3) . . . . ? C3 N2 C6 C7 173.7(3) . . . . ? C3 N2 B10 B1 17.2(3) . . . . ? C3 N2 B10 B2 -51.0(3) . . . . ? C3 N2 B10 B7 160.8(3) . . . . ? C3 N2 B10 B8 85.9(3) . . . . ? C3 N2 B10 B9 -121.4(3) . . . . ? C3 C4 C5 C6 -0.6(4) . . . . ? B3 C1 B4 C2 42.34(19) . . . . ? B3 C1 B4 B5 102.8(2) . . . . ? B3 C1 B4 B6 143.4(2) . . . . ? B3 C1 B6 B4 -36.0(2) . . . . ? B3 C1 B6 B5 4.5(3) . . . . ? B3 C1 B6 B7 107.1(2) . . . . ? B3 C1 B6 B8 67.5(3) . . . . ? B3 C1 B7 B6 -106.7(2) . . . . ? B3 C1 B7 B8 -67.0(3) . . . . ? B3 C1 B7 B9 36.9(2) . . . . ? B3 C1 B7 B10 -2.6(3) . . . . ? B3 C1 B9 B2 -40.8(2) . . . . ? B3 C1 B9 B7 -142.3(2) . . . . ? B3 C1 B9 B10 -102.8(2) . . . . ? B3 C2 B2 B1 142.4(2) . . . . ? B3 C2 B2 B9 39.68(19) . . . . ? B3 C2 B2 B10 102.6(2) . . . . ? B3 C2 B4 C1 -42.13(19) . . . . ? B3 C2 B4 B5 -142.9(2) . . . . ? B3 C2 B4 B6 -102.4(2) . . . . ? B3 C2 B5 B1 -105.6(2) . . . . ? B3 C2 B5 B4 36.6(2) . . . . ? B3 C2 B5 B6 -3.7(3) . . . . ? B3 C2 B5 B8 -65.8(3) . . . . ? B3 B2 B9 C1 40.06(19) . . . . ? B3 B2 B9 B7 100.2(2) . . . . ? B3 B2 B9 B10 138.8(2) . . . . ? B3 B2 B10 B1 100.0(2) . . . . ? B3 B2 B10 N2 -152.9(2) . . . . ? B3 B2 B10 B7 1.9(3) . . . . ? B3 B2 B10 B8 63.6(3) . . . . ? B3 B2 B10 B9 -37.0(2) . . . . ? B3 B4 B5 B1 0.5(3) . . . . ? B3 B4 B5 C2 -32.85(19) . . . . ? B3 B4 B5 B6 100.7(2) . . . . ? B3 B4 B5 B8 63.7(2) . . . . ? B3 B4 B6 C1 32.23(19) . . . . ? B3 B4 B6 B5 -101.3(2) . . . . ? B3 B4 B6 B7 -0.3(3) . . . . ? B3 B4 B6 B8 -63.8(3) . . . . ? B3 B9 B10 B1 -1.2(2) . . . . ? B3 B9 B10 B2 36.82(19) . . . . ? B3 B9 B10 N2 140.9(2) . . . . ? B3 B9 B10 B7 -99.5(2) . . . . ? B3 B9 B10 B8 -62.8(2) . . . . ? B4 C1 B3 C2 -42.05(19) . . . . ? B4 C1 B3 B2 -102.9(2) . . . . ? B4 C1 B3 B9 -144.0(2) . . . . ? B4 C1 B6 B5 40.42(19) . . . . ? B4 C1 B6 B7 143.1(2) . . . . ? B4 C1 B6 B8 103.4(2) . . . . ? B4 C1 B7 B6 -36.1(2) . . . . ? B4 C1 B7 B8 3.7(3) . . . . ? B4 C1 B7 B9 107.6(2) . . . . ? B4 C1 B7 B10 68.0(3) . . . . ? B4 C1 B9 B2 -5.3(3) . . . . ? B4 C1 B9 B3 35.5(2) . . . . ? B4 C1 B9 B7 -106.8(2) . . . . ? B4 C1 B9 B10 -67.3(3) . . . . ? B4 C2 B2 B1 105.9(2) . . . . ? B4 C2 B2 B3 -36.5(2) . . . . ? B4 C2 B2 B9 3.2(3) . . . . ? B4 C2 B2 B10 66.1(3) . . . . ? B4 C2 B3 C1 42.40(18) . . . . ? B4 C2 B3 B2 142.9(2) . . . . ? B4 C2 B3 B9 102.9(2) . . . . ? B4 C2 B5 B1 -142.2(2) . . . . ? B4 C2 B5 B6 -40.25(19) . . . . ? B4 C2 B5 B8 -102.4(2) . . . . ? B4 B3 B9 C1 -32.1(2) . . . . ? B4 B3 B9 B2 100.6(2) . . . . ? B4 B3 B9 B7 0.7(3) . . . . ? B4 B3 B9 B10 63.8(2) . . . . ? B4 B5 B6 C1 -39.85(19) . . . . ? B4 B5 B6 B7 -100.7(2) . . . . ? B4 B5 B6 B8 -138.7(2) . . . . ? B4 B5 B8 N1 150.4(2) . . . . ? B4 B5 B8 B1 -100.2(2) . . . . ? B4 B5 B8 B6 36.96(19) . . . . ? B4 B5 B8 B7 -0.8(3) . . . . ? B4 B5 B8 B10 -63.1(2) . . . . ? B4 B6 B7 C1 32.73(19) . . . . ? B4 B6 B7 B8 -101.7(2) . . . . ? B4 B6 B7 B9 0.7(3) . . . . ? B4 B6 B7 B10 -62.7(3) . . . . ? B4 B6 B8 N1 -145.9(3) . . . . ? B4 B6 B8 B1 0.5(3) . . . . ? B4 B6 B8 B5 -37.2(2) . . . . ? B4 B6 B8 B7 100.4(2) . . . . ? B4 B6 B8 B10 63.2(3) . . . . ? C4 C5 C6 N2 0.3(3) . . . . ? C4 C5 C6 C7 -173.2(3) . . . . ? B5 B1 C2 B2 143.6(2) . . . . ? B5 B1 C2 B3 107.2(2) . . . . ? B5 B1 C2 B4 36.8(2) . . . . ? B5 B1 B2 C2 -32.26(18) . . . . ? B5 B1 B2 B3 0.7(3) . . . . ? B5 B1 B2 B9 64.0(3) . . . . ? B5 B1 B2 B10 102.8(2) . . . . ? B5 B1 B8 N1 110.2(3) . . . . ? B5 B1 B8 B6 -37.6(2) . . . . ? B5 B1 B8 B7 -100.6(2) . . . . ? B5 B1 B8 B10 -138.2(2) . . . . ? B5 B1 B10 B2 -100.1(2) . . . . ? B5 B1 B10 N2 152.5(2) . . . . ? B5 B1 B10 B7 0.9(3) . . . . ? B5 B1 B10 B8 38.13(19) . . . . ? B5 B1 B10 B9 -62.2(2) . . . . ? B5 C2 B2 B1 35.7(2) . . . . ? B5 C2 B2 B3 -106.7(2) . . . . ? B5 C2 B2 B9 -67.0(3) . . . . ? B5 C2 B2 B10 -4.1(3) . . . . ? B5 C2 B3 C1 6.0(3) . . . . ? B5 C2 B3 B2 106.5(2) . . . . ? B5 C2 B3 B4 -36.4(2) . . . . ? B5 C2 B3 B9 66.5(3) . . . . ? B5 C2 B4 C1 100.8(2) . . . . ? B5 C2 B4 B3 142.9(2) . . . . ? B5 C2 B4 B6 40.6(2) . . . . ? B5 B4 B6 C1 133.5(2) . . . . ? B5 B4 B6 B7 101.0(2) . . . . ? B5 B4 B6 B8 37.5(2) . . . . ? B5 B6 B7 C1 96.2(2) . . . . ? B5 B6 B7 B8 -38.30(19) . . . . ? B5 B6 B7 B9 64.2(3) . . . . ? B5 B6 B7 B10 0.7(3) . . . . ? B5 B6 B8 N1 -108.7(3) . . . . ? B5 B6 B8 B1 37.7(2) . . . . ? B5 B6 B8 B7 137.6(2) . . . . ? B5 B6 B8 B10 100.3(2) . . . . ? B5 B8 B10 B1 -36.95(19) . . . . ? B5 B8 B10 B2 0.0(3) . . . . ? B5 B8 B10 N2 -140.8(2) . . . . ? B5 B8 B10 B7 100.0(2) . . . . ? B5 B8 B10 B9 62.6(2) . . . . ? C5 C6 C7 O2 -12.1(4) . . . . ? C5 C6 C7 O3A -141(4) . . . . ? C5 C6 C7 O3 157.3(6) . . . . ? C6 N2 C3 C4 -0.5(3) . . . . ? C6 N2 B10 B1 -165.3(3) . . . . ? C6 N2 B10 B2 126.5(3) . . . . ? C6 N2 B10 B7 -21.7(4) . . . . ? C6 N2 B10 B8 -96.5(3) . . . . ? C6 N2 B10 B9 56.1(4) . . . . ? B6 C1 B3 C2 -6.3(3) . . . . ? B6 C1 B3 B2 -67.1(3) . . . . ? B6 C1 B3 B4 35.7(2) . . . . ? B6 C1 B3 B9 -108.3(2) . . . . ? B6 C1 B4 C2 -101.0(2) . . . . ? B6 C1 B4 B3 -143.4(2) . . . . ? B6 C1 B4 B5 -40.54(18) . . . . ? B6 C1 B7 B8 39.72(17) . . . . ? B6 C1 B7 B9 143.6(2) . . . . ? B6 C1 B7 B10 104.1(2) . . . . ? B6 C1 B9 B2 65.2(3) . . . . ? B6 C1 B9 B3 106.0(2) . . . . ? B6 C1 B9 B7 -36.3(2) . . . . ? B6 C1 B9 B10 3.2(3) . . . . ? B6 B4 B5 B1 -100.2(2) . . . . ? B6 B4 B5 C2 -133.6(2) . . . . ? B6 B4 B5 B8 -36.99(19) . . . . ? B6 B5 B8 N1 113.5(2) . . . . ? B6 B5 B8 B1 -137.1(2) . . . . ? B6 B5 B8 B7 -37.77(18) . . . . ? B6 B5 B8 B10 -100.1(2) . . . . ? B6 B7 B8 N1 -112.5(3) . . . . ? B6 B7 B8 B1 99.8(2) . . . . ? B6 B7 B8 B5 37.40(18) . . . . ? B6 B7 B8 B10 137.7(2) . . . . ? B6 B7 B9 C1 32.08(19) . . . . ? B6 B7 B9 B2 -63.7(3) . . . . ? B6 B7 B9 B3 -0.9(3) . . . . ? B6 B7 B9 B10 -102.4(2) . . . . ? B6 B7 B10 B1 -1.0(3) . . . . ? B6 B7 B10 B2 61.5(3) . . . . ? B6 B7 B10 N2 -147.8(3) . . . . ? B6 B7 B10 B8 -38.12(19) . . . . ? B6 B7 B10 B9 100.0(2) . . . . ? B6 B8 B10 B1 -99.4(2) . . . . ? B6 B8 B10 B2 -62.4(2) . . . . ? B6 B8 B10 N2 156.8(2) . . . . ? B6 B8 B10 B7 37.64(19) . . . . ? B6 B8 B10 B9 0.2(3) . . . . ? B7 C1 B3 C2 64.6(3) . . . . ? B7 C1 B3 B2 3.8(3) . . . . ? B7 C1 B3 B4 106.6(2) . . . . ? B7 C1 B3 B9 -37.4(2) . . . . ? B7 C1 B4 C2 -64.7(2) . . . . ? B7 C1 B4 B3 -107.0(2) . . . . ? B7 C1 B4 B5 -4.2(3) . . . . ? B7 C1 B4 B6 36.37(19) . . . . ? B7 C1 B6 B4 -143.1(2) . . . . ? B7 C1 B6 B5 -102.6(2) . . . . ? B7 C1 B6 B8 -39.64(18) . . . . ? B7 C1 B9 B2 101.5(2) . . . . ? B7 C1 B9 B3 142.3(2) . . . . ? B7 C1 B9 B10 39.55(19) . . . . ? B7 B6 B8 N1 113.7(3) . . . . ? B7 B6 B8 B1 -99.9(2) . . . . ? B7 B6 B8 B5 -137.6(2) . . . . ? B7 B6 B8 B10 -37.23(18) . . . . ? B7 B8 B10 B1 -137.0(2) . . . . ? B7 B8 B10 B2 -100.1(2) . . . . ? B7 B8 B10 N2 119.2(3) . . . . ? B7 B8 B10 B9 -37.45(19) . . . . ? B7 B9 B10 B1 98.3(2) . . . . ? B7 B9 B10 B2 136.3(2) . . . . ? B7 B9 B10 N2 -119.6(3) . . . . ? B7 B9 B10 B8 36.72(18) . . . . ? B8 N1 C9 C10 179.6(2) . . . . ? B8 N1 C12 C11 -179.4(2) . . . . ? B8 N1 C12 C13 3.0(4) . . . . ? B8 B1 C2 B2 103.3(2) . . . . ? B8 B1 C2 B3 66.9(3) . . . . ? B8 B1 C2 B4 -3.5(3) . . . . ? B8 B1 C2 B5 -40.3(2) . . . . ? B8 B1 B2 C2 -96.7(2) . . . . ? B8 B1 B2 B3 -63.7(2) . . . . ? B8 B1 B2 B9 -0.4(3) . . . . ? B8 B1 B2 B10 38.33(19) . . . . ? B8 B1 B5 C2 134.3(2) . . . . ? B8 B1 B5 B4 101.2(2) . . . . ? B8 B1 B5 B6 38.09(19) . . . . ? B8 B1 B10 B2 -138.3(2) . . . . ? B8 B1 B10 N2 114.4(2) . . . . ? B8 B1 B10 B7 -37.19(18) . . . . ? B8 B1 B10 B9 -100.3(2) . . . . ? B8 B5 B6 C1 98.8(2) . . . . ? B8 B5 B6 B4 138.7(2) . . . . ? B8 B5 B6 B7 37.92(19) . . . . ? B8 B6 B7 C1 134.47(19) . . . . ? B8 B6 B7 B9 102.5(2) . . . . ? B8 B6 B7 B10 39.03(19) . . . . ? B8 B7 B9 C1 95.7(2) . . . . ? B8 B7 B9 B2 -0.1(3) . . . . ? B8 B7 B9 B3 62.8(3) . . . . ? B8 B7 B9 B10 -38.70(19) . . . . ? B8 B7 B10 B1 37.11(18) . . . . ? B8 B7 B10 B2 99.6(2) . . . . ? B8 B7 B10 N2 -109.7(3) . . . . ? B8 B7 B10 B9 138.1(2) . . . . ? C8 O2 C7 O3A -50(4) . . . . ? C8 O2 C7 O3 7.3(7) . . . . ? C8 O2 C7 C6 177.3(3) . . . . ? B9 C1 B3 C2 102.0(2) . . . . ? B9 C1 B3 B2 41.2(2) . . . . ? B9 C1 B3 B4 144.0(2) . . . . ? B9 C1 B4 C2 7.0(3) . . . . ? B9 C1 B4 B3 -35.4(2) . . . . ? B9 C1 B4 B5 67.5(3) . . . . ? B9 C1 B4 B6 108.0(2) . . . . ? B9 C1 B6 B4 -106.6(2) . . . . ? B9 C1 B6 B5 -66.1(3) . . . . ? B9 C1 B6 B7 36.5(2) . . . . ? B9 C1 B6 B8 -3.1(3) . . . . ? B9 C1 B7 B6 -143.6(2) . . . . ? B9 C1 B7 B8 -103.9(2) . . . . ? B9 C1 B7 B10 -39.57(19) . . . . ? B9 B2 B3 C1 -40.5(2) . . . . ? B9 B2 B3 C2 -134.5(2) . . . . ? B9 B2 B3 B4 -101.9(2) . . . . ? B9 B2 B10 B1 137.0(2) . . . . ? B9 B2 B10 N2 -115.9(3) . . . . ? B9 B2 B10 B7 38.9(2) . . . . ? B9 B2 B10 B8 100.6(2) . . . . ? B9 B3 B4 C1 32.16(19) . . . . ? B9 B3 B4 C2 -97.0(2) . . . . ? B9 B3 B4 B5 -64.0(3) . . . . ? B9 B3 B4 B6 -0.3(3) . . . . ? B9 B7 B8 N1 147.4(2) . . . . ? B9 B7 B8 B1 -0.2(3) . . . . ? B9 B7 B8 B5 -62.6(2) . . . . ? B9 B7 B8 B6 -100.0(2) . . . . ? B9 B7 B8 B10 37.70(19) . . . . ? B9 B7 B10 B1 -101.0(2) . . . . ? B9 B7 B10 B2 -38.5(2) . . . . ? B9 B7 B10 N2 112.2(3) . . . . ? B9 B7 B10 B8 -138.1(2) . . . . ? C9 N1 B8 B1 -3.3(4) . . . . ? C9 N1 B8 B5 67.2(3) . . . . ? C9 N1 B8 B6 138.8(3) . . . . ? C9 N1 B8 B7 -146.7(2) . . . . ? C9 N1 B8 B10 -74.4(3) . . . . ? C9 N1 C12 C11 -0.3(3) . . . . ? C9 N1 C12 C13 -177.9(3) . . . . ? C9 C10 C11 C12 0.3(3) . . . . ? C9 C10 C11 C14 178.2(3) . . . . ? C10 C11 C12 N1 0.0(3) . . . . ? C10 C11 C12 C13 177.9(2) . . . . ? C10 C11 C14 C15 -176.7(3) . . . . ? B10 B1 C2 B2 39.06(17) . . . . ? B10 B1 C2 B3 2.7(3) . . . . ? B10 B1 C2 B4 -67.7(3) . . . . ? B10 B1 C2 B5 -104.5(2) . . . . ? B10 B1 B2 C2 -135.0(2) . . . . ? B10 B1 B2 B3 -102.0(2) . . . . ? B10 B1 B2 B9 -38.72(19) . . . . ? B10 B1 B5 C2 95.7(2) . . . . ? B10 B1 B5 B4 62.6(3) . . . . ? B10 B1 B5 B6 -0.5(3) . . . . ? B10 B1 B5 B8 -38.6(2) . . . . ? B10 B1 B8 N1 -111.5(3) . . . . ? B10 B1 B8 B5 138.2(2) . . . . ? B10 B1 B8 B6 100.7(2) . . . . ? B10 B1 B8 B7 37.67(19) . . . . ? B10 B2 B3 C1 -3.3(3) . . . . ? B10 B2 B3 C2 -97.3(2) . . . . ? B10 B2 B3 B4 -64.7(3) . . . . ? B10 B2 B3 B9 37.2(2) . . . . ? B10 B2 B9 C1 -98.7(2) . . . . ? B10 B2 B9 B3 -138.8(2) . . . . ? B10 B2 B9 B7 -38.59(19) . . . . ? B10 N2 C3 C4 177.7(2) . . . . ? B10 N2 C6 C5 -177.7(3) . . . . ? B10 N2 C6 C7 -4.1(5) . . . . ? B10 B7 B8 N1 109.7(3) . . . . ? B10 B7 B8 B1 -37.88(18) . . . . ? B10 B7 B8 B5 -100.3(2) . . . . ? B10 B7 B8 B6 -137.7(2) . . . . ? B10 B7 B9 C1 134.4(2) . . . . ? B10 B7 B9 B2 38.6(2) . . . . ? B10 B7 B9 B3 101.5(2) . . . . ? C11 C12 C13 C16 0.0(4) . . . . ? C11 C14 C15 O1 176.7(2) . . . . ? C11 C14 C15 C16 -1.4(4) . . . . ? C12 N1 B8 B1 175.6(2) . . . . ? C12 N1 B8 B5 -113.9(3) . . . . ? C12 N1 B8 B6 -42.3(4) . . . . ? C12 N1 B8 B7 32.2(4) . . . . ? C12 N1 B8 B10 104.5(3) . . . . ? C12 N1 C9 C10 0.5(3) . . . . ? C12 C11 C14 C15 1.0(3) . . . . ? C12 C13 C16 C15 -0.4(4) . . . . ? C14 C11 C12 N1 -178.2(2) . . . . ? C14 C11 C12 C13 -0.3(4) . . . . ? C14 C15 C16 C13 1.1(4) . . . . ? C17 O1 C15 C14 -179.5(2) . . . . ? C17 O1 C15 C16 -1.5(3) . . . . ?