#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:58:27 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294495 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572200.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_1572200 loop_ _publ_author_name 'Fan, Zi-Heng' 'Kang, Jia-Xin' 'Jia, Sihan' 'Pan, Qiao-Jing' 'Cao, Lei' 'Chen, Xi-Meng' 'Xu, Cong-Qiao' 'Ma, Yan-Na' 'Chen, Xuenian' _publ_section_title ; Triborane (B3H7)-mediated regioselective substitution reactions of pyridine derivatives. ; _journal_issue 34 _journal_name_full 'Chemical science' _journal_page_first 13923 _journal_page_last 13929 _journal_paper_doi 10.1039/d4sc03109a _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C9 H20 B3 N' _chemical_formula_sum 'C9 H20 B3 N' _chemical_formula_weight 174.69 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-09-21 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-11-15 deposited with the CCDC. 2024-07-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.554(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.9799(3) _cell_length_b 8.8926(3) _cell_length_c 15.2066(4) _cell_measurement_reflns_used 2304 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 71.0960 _cell_measurement_theta_min 5.1070 _cell_volume 1169.85(7) _computing_cell_refinement 'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0521 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -71.00 -26.00 1.00 1.00 -- -35.62 92.00 0.00 45 2 \w -9.00 21.00 1.00 1.00 -- -35.62 92.00 0.00 30 3 \w 58.00 84.00 1.00 2.38 -- 106.81 -92.00-111.00 26 4 \w 104.00 175.00 1.00 2.38 -- 106.81 92.00 0.00 71 5 \w -70.00 -41.00 1.00 1.00 -- -35.62-178.00 60.00 29 6 \w -97.00 -21.00 1.00 1.00 -- -35.62 -57.00-180.00 76 7 \w 27.00 68.00 1.00 1.00 -- 35.62 -92.00-111.00 41 8 \w 66.00 97.00 1.00 1.00 -- 35.62 178.00 150.00 31 9 \w 63.00 108.00 1.00 1.00 -- 35.62-178.00-150.00 45 10 \w 13.00 74.00 1.00 1.00 -- 35.62 -99.00-180.00 61 11 \w 64.00 91.00 1.00 2.38 -- 106.81-111.00 90.00 27 12 \w 38.00 124.00 1.00 2.38 -- 106.81 -45.00 -90.00 86 13 \w 120.00 150.00 1.00 2.38 -- 106.81 111.00-180.00 30 14 \w 105.00 170.00 1.00 2.38 -- 106.81 77.00-150.00 65 15 \w 39.00 103.00 1.00 2.38 -- 106.81 -95.00 -60.00 64 16 \w 41.00 125.00 1.00 2.38 -- 106.81 -61.00 90.00 84 17 \w 117.00 158.00 1.00 2.38 -- 106.81 77.00 60.00 41 18 \w 104.00 171.00 1.00 2.38 -- 106.81 45.00 -60.00 67 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0626711000 _diffrn_orient_matrix_UB_12 -0.0913880000 _diffrn_orient_matrix_UB_13 0.0685473000 _diffrn_orient_matrix_UB_21 0.0406417000 _diffrn_orient_matrix_UB_22 0.1304591000 _diffrn_orient_matrix_UB_23 0.0689911000 _diffrn_orient_matrix_UB_31 -0.1614743000 _diffrn_orient_matrix_UB_32 0.0680946000 _diffrn_orient_matrix_UB_33 -0.0401658000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0187 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 4882 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.332 _diffrn_reflns_theta_min 5.113 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.383 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.80007 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light white' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 0.992 _exptl_crystal_description plate _exptl_crystal_F_000 384 _exptl_crystal_size_max 0.001 _exptl_crystal_size_mid 0.001 _exptl_crystal_size_min 0.001 _refine_diff_density_max 0.140 _refine_diff_density_min -0.144 _refine_diff_density_rms 0.026 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 169 _refine_ls_number_reflns 2230 _refine_ls_number_restraints 66 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_gt 0.0475 _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^)+(0.0737P)^2^+0.0791P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1362 _refine_ls_wR_factor_ref 0.1423 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1877 _reflns_number_total 2230 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03109a2.cif _cod_data_source_block 20230920-fzh_auto _cod_depositor_comments 'Adding full bibliography for 1572200--1572201.cif.' _cod_database_code 1572200 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C1 N1 B1 O1 F1' _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 1.000 _shelx_estimated_absorpt_t_min 1.000 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C4 \\sim C1A \\sim C1 \\sim C7A \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 3. Rigid body (RIGU) restrains C4 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 C4, C1A, C7A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 C7, C1, C4 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 4. Others Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1) Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C7)=Sof(H7C)=Sof(H7D)=Sof(H7E)=FVAR(1) 5.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C1A(H1AA,H1AB) 5.b Aromatic/amide H refined with riding coordinates: C5(H5), C3(H3) 5.c Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C7(H7C,H7D,H7E), C7A(H7AA,H7AB,H7AC) ; _smtbx_masks_void_probe_radius 0.3 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 20230920-fzh_auto_a.res in P2(1)/c 20230920-fzh_auto.res created by SHELXL-2018/3 at 20:30:41 on 21-Sep-2023 REM Old TITL 20230920-FZH_auto in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.219, Rweak 0.419, Alpha 0.026 REM 0.648 for 155 systematic absences, Orientation as input REM Formula found by SHELXT: C9 B3 C11 CELL 1.54184 8.9799 8.8926 15.2066 90 105.554 90 ZERR 4 0.0003 0.0003 0.0004 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B N UNIT 36 80 12 4 SIMU 0.01 0.02 2 C4 RIGU 0.01 0.02 C4 RIGU 0.01 0.02 C4 C1A C7A RIGU 0.01 0.02 C7 C1 C4 SIMU 0.01 0.02 2 C4 C1A C1 C7A C7 L.S. 20 PLAN 20 SIZE 0.001 0.001 0.001 TEMP 19.85 CONF MORE -1 BOND $H fmap 2 acta ABIN REM REM REM WGHT 0.073700 0.079100 FVAR 1.31894 0.67010 N1 4 0.180921 0.349636 0.607544 11.00000 0.04477 0.04835 = 0.04271 -0.00488 0.00880 0.00011 C6 1 0.162229 0.331219 0.516034 11.00000 0.04997 0.05184 = 0.04355 -0.00555 0.00831 0.00271 C2 1 0.218209 0.490147 0.643912 11.00000 0.05435 0.05051 = 0.04867 -0.00877 0.00842 0.00140 C5 1 0.187218 0.448894 0.462930 11.00000 0.05859 0.06479 = 0.04284 0.00210 0.00930 0.00660 AFIX 43 H5 2 0.172450 0.433684 0.400670 11.00000 -1.20000 AFIX 0 C4 1 0.233464 0.588529 0.499330 11.00000 0.05699 0.05840 = 0.05748 0.01160 0.00493 0.00298 C3 1 0.246656 0.606044 0.591102 11.00000 0.06598 0.04502 = 0.06295 -0.00357 0.00451 -0.00143 AFIX 43 H3 2 0.275706 0.699189 0.618068 11.00000 -1.20000 AFIX 0 C12 1 0.112595 0.183478 0.470659 11.00000 0.09613 0.06021 = 0.05423 -0.01601 0.01214 -0.00525 AFIX 137 H12A 2 0.192438 0.110217 0.492620 11.00000 -1.50000 H12B 2 0.094086 0.194384 0.405810 11.00000 -1.50000 H12C 2 0.019396 0.150980 0.484416 11.00000 -1.50000 AFIX 0 C13 1 0.223692 0.521076 0.741335 11.00000 0.10269 0.07204 = 0.05705 -0.02297 0.02161 -0.00615 AFIX 137 H13A 2 0.123112 0.505215 0.750414 11.00000 -1.50000 H13B 2 0.254867 0.623363 0.755914 11.00000 -1.50000 H13C 2 0.296619 0.454516 0.780254 11.00000 -1.50000 AFIX 0 B7 3 0.162592 0.217524 0.674049 11.00000 0.05680 0.06056 = 0.05123 0.00145 0.01437 -0.00827 B9 3 0.353322 0.180307 0.754181 11.00000 0.06687 0.07864 = 0.05892 0.01645 0.00804 -0.00381 B8 3 0.261453 0.037103 0.682657 11.00000 0.10172 0.05988 = 0.08233 0.01311 0.01257 0.00209 PART 1 C1 1 0.259694 0.719109 0.445052 21.00000 0.05992 0.07222 = 0.07914 0.02579 0.01858 0.01010 AFIX 23 H1A 2 0.230091 0.811293 0.470015 21.00000 -1.20000 H1B 2 0.197946 0.709336 0.382338 21.00000 -1.20000 AFIX 0 C7 1 0.431624 0.723520 0.448757 21.00000 0.07275 0.11422 = 0.08739 0.04268 0.02609 0.00149 AFIX 137 H7C 2 0.450826 0.805880 0.412472 21.00000 -1.50000 H7D 2 0.460351 0.630900 0.425292 21.00000 -1.50000 H7E 2 0.491554 0.736548 0.510830 21.00000 -1.50000 AFIX 0 PART 2 C1A 1 0.293566 0.702181 0.435447 -21.00000 0.08601 0.08756 = 0.07134 0.03279 0.01182 -0.00838 AFIX 23 H1AA 2 0.323826 0.642878 0.389545 -21.00000 -1.20000 H1AB 2 0.206368 0.763500 0.403689 -21.00000 -1.20000 AFIX 0 C7A 1 0.416149 0.799704 0.474319 -21.00000 0.08939 0.08319 = 0.08092 0.01010 0.02898 -0.00805 AFIX 137 H7AA 2 0.447625 0.851081 0.426747 -21.00000 -1.50000 H7AB 2 0.501556 0.742925 0.510694 -21.00000 -1.50000 H7AC 2 0.383231 0.871907 0.512141 -21.00000 -1.50000 AFIX 0 PART 0 H7A 2 0.097359 0.125516 0.631805 11.00000 0.07552 H9A 2 0.436032 0.258868 0.733680 11.00000 0.07876 H9B 2 0.348137 0.189855 0.827205 11.00000 0.09618 H8A 2 0.301948 0.004595 0.621037 11.00000 0.10196 H9C 2 0.397646 0.054553 0.744593 11.00000 0.11090 H8B 2 0.198497 -0.048829 0.712462 11.00000 0.11063 H7B 2 0.090265 0.255022 0.719330 11.00000 0.06878 HKLF 4 REM 20230920-fzh_auto_a.res in P2(1)/c REM wR2 = 0.1423, GooF = S = 1.095, Restrained GooF = 1.095 for all data REM R1 = 0.0475 for 1877 Fo > 4sig(Fo) and 0.0534 for all 2230 data REM 169 parameters refined using 66 restraints END WGHT 0.0739 0.0786 REM Highest difference peak 0.140, deepest hole -0.144, 1-sigma level 0.026 Q1 1 0.3069 0.5653 0.4817 11.00000 0.05 0.14 Q2 1 0.2379 0.6760 0.3554 11.00000 0.05 0.14 Q3 1 0.2363 0.3726 0.4986 11.00000 0.05 0.12 Q4 1 0.1625 0.7973 0.4331 11.00000 0.05 0.12 Q5 1 0.2590 0.1533 0.6982 11.00000 0.05 0.12 Q6 1 0.2941 0.5199 0.6249 11.00000 0.05 0.11 Q7 1 0.2998 0.5753 0.5638 11.00000 0.05 0.11 Q8 1 0.4746 0.8186 0.5435 11.00000 0.05 0.11 Q9 1 0.2198 -0.0154 0.6075 11.00000 0.05 0.10 Q10 1 0.1801 0.4493 0.7829 11.00000 0.05 0.09 Q11 1 0.5053 0.6614 0.4779 11.00000 0.05 0.08 Q12 1 0.0995 0.3010 0.6245 11.00000 0.05 0.08 Q13 1 0.4363 0.1861 0.7235 11.00000 0.05 0.08 Q14 1 0.1944 0.1472 0.4234 11.00000 0.05 0.08 Q15 1 0.2659 0.4184 0.4011 11.00000 0.05 0.08 Q16 1 0.2584 0.2214 0.7483 11.00000 0.05 0.08 Q17 1 0.0529 0.1602 0.6630 11.00000 0.05 0.08 Q18 1 0.2429 -0.0706 0.6944 11.00000 0.05 0.07 Q19 1 0.2219 0.1321 0.4643 11.00000 0.05 0.07 Q20 1 0.3689 0.1194 0.8085 11.00000 0.05 0.07 ; _shelx_res_checksum 7401 _shelx_hkl_file ; 0 0 -2 5429.25 67.02 0 0 -3 0.14 0.32 0 0 -4 4124.21 53.22 0 0 -5 -0.09 0.26 0 0 -6 8.90 1.15 0 0 6 8.69 1.57 0 0 7 0.63 0.64 0 0 -7 0.03 0.40 0 0 8 1003.01 21.99 0 0 9 0.36 1.10 0 0 10 13.04 2.55 0 0 11 -0.45 1.29 0 0 -12 94.81 4.36 0 0 -12 87.18 5.52 0 0 -13 0.26 0.68 0 0 -13 0.77 0.79 0 0 -14 222.53 7.17 0 0 -15 -0.83 0.72 0 0 -16 0.37 0.47 0 0 -17 -0.27 0.40 0 0 -18 4.83 0.65 0 -1 0 0.14 0.10 0 -1 1 7849.35 96.75 0 -1 2 2924.59 38.81 0 1 -2 2877.75 37.99 0 1 -3 663.90 11.36 0 -1 3 665.81 12.09 0 1 -3 638.94 10.02 0 -1 4 51.24 3.01 0 1 -4 52.67 2.79 0 1 -4 49.35 2.60 0 1 -4 48.99 1.84 0 -1 5 579.39 13.02 0 1 -5 557.91 11.70 0 1 -6 29.37 2.41 0 -1 6 31.06 2.95 0 1 -7 169.74 6.38 0 -1 7 170.75 7.76 0 1 8 25.61 2.90 0 1 -8 30.20 2.77 0 -1 8 33.95 3.70 0 -1 9 295.47 12.52 0 1 9 253.75 10.12 0 1 10 16.82 2.67 0 -1 10 25.46 3.93 0 1 11 14.93 2.73 0 1 -11 18.16 2.38 0 -1 -11 18.97 1.82 0 -1 11 15.43 3.54 0 1 -11 20.98 1.95 0 -1 -11 21.30 2.68 0 1 -12 13.95 1.64 0 1 -12 11.22 2.05 0 -1 -12 15.04 1.71 0 1 -13 40.30 2.88 0 -1 -13 45.14 3.01 0 1 -13 41.09 3.87 0 -1 -14 13.03 1.70 0 1 -14 10.98 1.54 0 1 -14 9.51 1.99 0 1 -15 3.68 0.91 0 -1 -15 3.43 0.88 0 -1 -16 4.41 0.94 0 1 -16 11.56 1.41 0 1 -17 0.81 0.39 0 1 17 -0.17 0.34 0 -1 -17 0.83 0.42 0 -2 0 332.54 6.50 0 -2 1 763.81 12.65 0 2 -2 3028.91 41.30 0 -2 2 3020.66 41.29 0 -2 3 1575.69 24.85 0 2 -3 1550.24 24.32 0 2 -4 66.96 3.56 0 -2 4 74.40 4.21 0 2 -4 67.42 2.98 0 2 -5 3.83 0.67 0 2 -5 1.95 1.02 0 2 -5 3.12 0.98 0 2 -6 13.04 1.88 0 -2 6 11.22 2.27 0 2 -7 46.84 3.66 0 -2 7 53.44 4.94 0 -2 8 301.78 12.99 0 2 -8 244.47 9.26 0 -2 9 29.64 4.22 0 2 -9 30.77 3.31 0 2 9 26.14 3.13 0 -2 10 6.34 2.01 0 2 10 4.52 1.41 0 2 -11 245.95 9.44 0 -2 -11 235.18 6.88 0 2 -11 241.41 7.05 0 2 -12 3.16 0.81 0 2 -12 2.06 0.86 0 -2 -12 4.53 0.93 0 2 -13 3.79 1.19 0 2 -13 3.14 0.99 0 -2 -13 2.27 0.78 0 2 -14 25.19 2.18 0 -2 -14 27.47 2.31 0 2 -14 29.25 3.21 0 2 -15 16.64 1.70 0 -2 -15 17.61 1.76 0 2 -15 19.88 2.56 0 2 16 -0.53 0.53 0 -2 -16 0.31 0.38 0 2 -16 -0.40 0.46 0 -2 -17 1.42 0.44 0 2 -17 1.16 0.48 0 2 17 0.72 0.48 0 3 0 0.01 0.15 0 -3 1 168.04 5.28 0 3 -1 172.51 5.74 0 -3 2 751.04 14.53 0 3 -2 781.57 15.22 0 -3 3 46.14 3.16 0 3 -3 51.10 3.40 0 -3 4 778.68 16.52 0 3 -4 736.89 16.15 0 3 -5 504.89 13.39 0 -3 5 514.60 13.73 0 3 -5 536.68 12.03 0 3 -6 675.43 16.65 0 -3 6 684.53 17.42 0 3 -6 683.85 17.34 0 -3 7 202.89 9.44 0 3 -7 210.94 9.10 0 -3 8 5.56 1.66 0 3 -8 5.05 1.54 0 3 -9 199.77 9.48 0 -3 9 172.51 9.99 0 3 -10 1.68 1.05 0 3 -11 277.30 7.64 0 3 -11 261.27 10.12 0 3 -12 2.84 1.40 0 3 -12 2.18 0.83 0 -3 -12 1.24 0.59 0 3 -13 0.71 1.03 0 -3 -13 0.14 0.48 0 3 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-4 3 7.30 1.03 -10 -4 2 14.91 1.31 0 0 0 0.00 0.00 TITL 20230920-FZH_auto in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 8.979947 8.892547 15.206568 90.0000 105.5540 90.0000 ZERR 13.00 0.000252 0.000270 0.000434 0.0000 0.0029 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C B N O F UNIT 13.00 13.00 13.00 13.00 13.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 76311 _shelx_fab_file ; -10 0 2 -0.0032 0.0077 -10 0 4 0.0060 0.0030 -10 0 6 0.0555 -0.0011 -10 0 8 -0.0427 -0.0021 -10 0 10 -0.0660 0.0040 -10 1 1 0.1529 -0.0011 -10 1 2 -0.0185 0.0012 -10 1 3 -0.0654 0.0009 -10 1 4 0.0315 0.0008 -10 1 5 -0.1028 0.0012 -10 1 6 0.2271 -0.0009 -10 1 7 0.0238 -0.0008 -10 1 8 -0.1418 -0.0004 -10 1 9 0.0155 -0.0019 -10 1 10 -0.0183 0.0007 -10 1 11 -0.0143 0.0025 -10 2 1 -0.0663 0.0034 -10 2 2 0.0517 -0.0035 -10 2 3 -0.0656 0.0027 -10 2 4 -0.0226 0.0006 -10 2 5 0.0016 -0.0018 -10 2 6 0.1354 0.0023 -10 2 7 -0.0712 -0.0044 -10 2 8 0.0339 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8 -0.0371 0.0007 0 8 9 -0.0048 -0.0018 0 8 10 -0.1008 0.0048 0 8 11 -0.1283 0.0015 0 8 12 0.0428 -0.0035 0 9 1 -0.0523 0.0008 0 9 2 0.0513 0.0011 0 9 3 0.1019 0.0009 0 9 4 0.0111 0.0026 0 9 5 -0.1108 -0.0003 0 9 6 0.1231 -0.0013 0 9 7 -0.0431 0.0017 0 9 8 0.0315 0.0008 0 9 9 0.0259 0.0035 0 10 0 -0.0708 -0.0016 0 10 1 -0.0352 0.0001 0 10 2 -0.2479 -0.0030 0 10 3 -0.0907 -0.0001 0 10 4 -0.0480 0.0026 0 10 5 0.1608 -0.0010 1 0 0 0.1394 0.0002 1 0 2 0.0826 -0.0090 1 0 4 -0.4447 -0.0046 1 0 6 -0.2576 -0.0246 1 0 8 -0.2614 -0.0180 1 0 10 -0.1819 -0.0041 1 0 12 -0.0099 0.0085 1 0 14 0.1017 0.0105 1 0 16 0.0831 0.0069 1 1 0 0.2312 -0.0198 1 1 1 0.2076 -0.0003 1 1 2 -0.4734 -0.0032 1 1 3 -0.3172 0.0189 1 1 4 0.1763 -0.0058 1 1 5 0.3588 0.0155 1 1 6 -0.1230 0.0104 1 1 7 -0.1563 0.0065 1 1 8 -0.1169 -0.0062 1 1 9 -0.0565 0.0056 1 1 10 0.1850 -0.0056 1 1 11 0.1540 -0.0066 1 1 12 -0.0380 -0.0058 1 1 13 -0.0169 -0.0060 1 1 14 -0.0789 0.0000 1 1 15 -0.0982 -0.0047 1 1 16 -0.1379 0.0011 1 1 17 0.0149 -0.0028 1 2 0 0.2330 0.0140 1 2 1 -0.1114 0.0114 1 2 2 -0.4066 -0.0164 1 2 3 0.0241 -0.0014 1 2 4 0.0291 -0.0091 1 2 5 0.2369 -0.0021 1 2 6 0.0892 -0.0066 1 2 7 -0.1118 0.0020 1 2 8 -0.2387 -0.0053 1 2 9 0.2359 -0.0010 1 2 10 -0.1382 -0.0024 1 2 11 -0.2648 0.0076 1 2 12 -0.0192 -0.0000 1 2 13 0.0237 0.0001 1 2 14 0.1235 -0.0013 1 2 15 0.1003 0.0017 1 2 16 -0.0769 0.0043 1 3 0 0.0033 -0.0034 1 3 1 0.0620 0.0000 1 3 2 -0.2189 -0.0096 1 3 3 -0.0999 0.0146 1 3 4 -0.0484 -0.0034 1 3 5 0.0248 0.0078 1 3 6 0.1178 -0.0010 1 3 7 0.1188 -0.0069 1 3 8 -0.0494 0.0006 1 3 9 0.2066 0.0019 1 3 10 0.0927 -0.0024 1 3 11 -0.0719 0.0030 1 3 12 -0.0144 0.0044 1 3 13 -0.0036 0.0028 1 3 14 -0.1166 -0.0046 1 3 15 -0.0050 -0.0023 1 3 16 -0.0026 -0.0015 1 4 0 -0.2632 -0.0073 1 4 1 -0.0802 -0.0034 1 4 2 -0.0019 0.0039 1 4 3 0.1433 0.0109 1 4 4 0.2416 -0.0050 1 4 5 0.1324 0.0069 1 4 6 -0.1944 -0.0070 1 4 7 -0.0856 0.0013 1 4 8 -0.0488 -0.0031 1 4 9 -0.0969 -0.0057 1 4 10 -0.2504 -0.0009 1 4 11 0.0406 -0.0018 1 4 12 0.0346 -0.0031 1 4 13 -0.0357 0.0015 1 4 14 -0.0137 0.0028 1 4 15 0.0060 0.0024 1 5 0 -0.0400 -0.0031 1 5 1 -0.0194 0.0038 1 5 2 -0.1173 -0.0049 1 5 3 -0.0096 -0.0060 1 5 4 0.1820 -0.0049 1 5 5 0.0404 0.0006 1 5 6 0.0339 -0.0018 1 5 7 0.0841 0.0054 1 5 8 -0.0670 -0.0014 1 5 9 0.1250 0.0028 1 5 10 -0.0018 0.0031 1 5 11 -0.0522 0.0028 1 5 12 0.1331 0.0025 1 5 13 0.0197 -0.0016 1 5 14 -0.0391 -0.0021 1 5 15 -0.0709 -0.0015 1 6 0 -0.0947 0.0002 1 6 1 -0.0762 0.0071 1 6 2 0.0872 -0.0012 1 6 3 0.0137 0.0024 1 6 4 -0.0330 0.0018 1 6 5 0.0346 -0.0009 1 6 6 0.1255 -0.0028 1 6 7 -0.1721 -0.0031 1 6 8 -0.1022 -0.0049 1 6 9 -0.0460 0.0011 1 6 10 0.0441 -0.0015 1 6 11 -0.0373 0.0002 1 6 12 -0.0044 0.0007 1 6 13 -0.0595 -0.0000 1 6 14 -0.0911 0.0018 1 7 0 0.2029 -0.0000 1 7 1 0.0962 0.0003 1 7 2 -0.1797 -0.0008 1 7 3 -0.1565 0.0067 1 7 4 -0.0402 -0.0019 1 7 5 0.1735 -0.0002 1 7 6 -0.0326 0.0005 1 7 7 0.0608 -0.0029 1 7 8 -0.0935 0.0035 1 7 9 0.0047 0.0010 1 7 10 -0.0150 -0.0026 1 7 11 0.1847 0.0002 1 7 12 0.0517 -0.0008 1 7 13 -0.1018 -0.0001 1 8 0 0.2063 -0.0017 1 8 1 0.0330 -0.0017 1 8 2 0.0442 -0.0015 1 8 3 -0.1645 -0.0013 1 8 4 -0.0503 -0.0028 1 8 5 -0.0879 0.0010 1 8 6 -0.0801 -0.0023 1 8 7 0.0070 -0.0002 1 8 8 -0.3152 0.0013 1 8 9 -0.0523 -0.0027 1 8 10 0.0013 0.0002 1 8 11 -0.1212 0.0041 1 9 0 -0.2053 -0.0006 1 9 1 -0.1831 0.0021 1 9 2 -0.0250 0.0008 1 9 3 0.2649 -0.0011 1 9 4 0.1296 -0.0035 1 9 5 0.0931 0.0015 1 9 6 0.0724 -0.0004 1 9 7 0.0148 0.0014 1 9 8 0.0102 -0.0012 1 9 9 0.1607 -0.0008 1 10 0 0.0815 0.0007 1 10 1 0.0251 -0.0024 1 10 2 0.0418 -0.0022 1 10 3 -0.0169 -0.0002 1 10 4 -0.0457 0.0010 1 10 5 0.0494 -0.0008 1 10 6 -0.1433 -0.0019 2 0 2 0.0512 -0.0103 2 0 4 -0.0892 -0.0024 2 0 6 0.0324 0.0026 2 0 8 0.0369 -0.0013 2 0 10 -0.0836 0.0016 2 0 12 0.0448 0.0050 2 0 14 -0.1041 0.0019 2 0 16 0.0064 0.0022 2 1 0 0.3633 -0.0029 2 1 1 0.7766 -0.0183 2 1 2 -0.0160 0.0227 2 1 3 -0.1372 -0.0037 2 1 4 -0.2784 0.0012 2 1 5 -0.1527 0.0082 2 1 6 0.1146 -0.0049 2 1 7 0.3391 0.0004 2 1 8 -0.0071 -0.0020 2 1 9 0.1801 0.0064 2 1 10 -0.0699 -0.0037 2 1 11 0.0110 -0.0004 2 1 12 0.0855 0.0022 2 1 13 -0.0063 -0.0017 2 1 14 -0.0723 0.0057 2 1 15 -0.0246 -0.0023 2 1 16 0.0228 0.0002 2 2 0 0.2116 0.0028 2 2 1 -0.0998 -0.0043 2 2 2 -0.0104 0.0055 2 2 3 -0.0126 0.0053 2 2 4 -0.1034 0.0048 2 2 5 0.0931 0.0034 2 2 6 -0.1194 0.0108 2 2 7 0.0138 0.0068 2 2 8 0.0720 0.0001 2 2 9 0.0828 0.0032 2 2 10 0.0787 -0.0025 2 2 11 0.0434 -0.0007 2 2 12 0.0607 -0.0040 2 2 13 -0.0765 -0.0014 2 2 14 0.2063 0.0007 2 2 15 0.1265 -0.0044 2 2 16 0.0830 0.0025 2 3 0 0.5995 0.0137 2 3 1 0.1682 -0.0004 2 3 2 -0.0312 -0.0137 2 3 3 -0.0894 -0.0071 2 3 4 -0.1957 -0.0068 2 3 5 0.2891 0.0020 2 3 6 0.2001 -0.0028 2 3 7 -0.0592 -0.0018 2 3 8 -0.1992 -0.0016 2 3 9 0.0871 0.0006 2 3 10 -0.2577 0.0021 2 3 11 -0.0729 0.0106 2 3 12 -0.0313 0.0054 2 3 13 -0.0879 -0.0008 2 3 14 0.1459 0.0000 2 3 15 -0.0253 -0.0000 2 4 0 0.0037 -0.0020 2 4 1 0.0514 -0.0009 2 4 2 -0.0111 0.0051 2 4 3 0.0119 0.0088 2 4 4 -0.0826 0.0031 2 4 5 -0.0901 0.0075 2 4 6 0.0719 -0.0009 2 4 7 0.1818 -0.0028 2 4 8 -0.0246 0.0001 2 4 9 -0.0125 -0.0019 2 4 10 -0.0509 -0.0012 2 4 11 0.0616 -0.0002 2 4 12 -0.1936 0.0011 2 4 13 0.1998 0.0011 2 4 14 0.2057 -0.0013 2 4 15 -0.0275 -0.0034 2 5 0 0.1352 -0.0032 2 5 1 -0.0624 -0.0032 2 5 2 0.0464 -0.0011 2 5 3 0.1642 0.0015 2 5 4 0.2223 -0.0056 2 5 5 -0.0424 0.0012 2 5 6 -0.2377 -0.0036 2 5 7 -0.0978 0.0038 2 5 8 0.1042 -0.0013 2 5 9 -0.0010 -0.0000 2 5 10 -0.0341 0.0002 2 5 11 -0.0048 0.0004 2 5 12 0.0162 -0.0027 2 5 13 0.1725 0.0003 2 5 14 0.0437 -0.0015 2 6 0 -0.1455 -0.0018 2 6 1 -0.0889 0.0045 2 6 2 -0.0993 -0.0030 2 6 3 -0.1252 -0.0012 2 6 4 -0.1432 -0.0011 2 6 5 0.1752 0.0051 2 6 6 0.1832 0.0006 2 6 7 -0.0029 0.0028 2 6 8 -0.1336 -0.0028 2 6 9 0.1154 0.0020 2 6 10 -0.0320 0.0009 2 6 11 0.1012 0.0034 2 6 12 -0.0490 0.0003 2 6 13 0.0910 -0.0006 2 7 0 -0.0849 0.0024 2 7 1 0.0982 0.0039 2 7 2 -0.0241 0.0013 2 7 3 0.1495 0.0035 2 7 4 0.2033 0.0007 2 7 5 -0.0047 0.0021 2 7 6 -0.0904 -0.0031 2 7 7 -0.0495 -0.0016 2 7 8 -0.0601 -0.0038 2 7 9 -0.1230 0.0008 2 7 10 0.0249 0.0010 2 7 11 0.1446 0.0011 2 7 12 -0.0590 -0.0043 2 8 0 0.0037 -0.0041 2 8 1 -0.0345 -0.0012 2 8 2 -0.1313 -0.0043 2 8 3 0.0172 0.0025 2 8 4 -0.0904 0.0003 2 8 5 0.0604 -0.0009 2 8 6 -0.0768 0.0012 2 8 7 0.1820 0.0023 2 8 8 0.0592 -0.0003 2 8 9 0.0924 0.0035 2 8 10 -0.0179 0.0009 2 9 0 0.1552 -0.0002 2 9 1 -0.0469 -0.0006 2 9 2 -0.0611 -0.0002 2 9 3 0.0814 0.0022 2 9 4 -0.0232 -0.0009 2 9 5 -0.1749 0.0035 2 9 6 0.0959 0.0004 2 9 7 0.0025 0.0008 2 9 8 -0.1696 0.0022 2 10 0 0.0252 0.0013 2 10 1 -0.1582 0.0031 2 10 2 0.0225 0.0023 2 10 3 0.0974 -0.0006 2 10 4 0.0610 -0.0050 2 10 5 -0.0137 0.0003 3 0 0 0.3520 0.0386 3 0 2 -0.0751 0.0015 3 0 4 0.3382 -0.0109 3 0 6 -0.1487 0.0053 3 0 8 -0.1119 -0.0007 3 0 10 -0.0253 0.0014 3 0 12 -0.2036 -0.0014 3 0 14 0.1265 -0.0086 3 1 0 0.4439 -0.0016 3 1 1 0.0082 -0.0128 3 1 2 -0.1946 0.0016 3 1 3 -0.0580 -0.0142 3 1 4 -0.1172 -0.0020 3 1 5 0.0344 -0.0008 3 1 6 -0.1076 -0.0089 3 1 7 -0.3823 -0.0022 3 1 8 -0.0441 -0.0001 3 1 9 -0.0455 -0.0035 3 1 10 -0.0329 0.0009 3 1 11 -0.0213 0.0056 3 1 12 -0.0580 0.0074 3 1 13 -0.0529 0.0036 3 1 14 0.0350 0.0036 3 1 15 -0.0001 -0.0021 3 2 0 -0.1487 -0.0085 3 2 1 -0.3368 -0.0117 3 2 2 -0.1152 0.0161 3 2 3 0.0854 -0.0004 3 2 4 -0.0174 0.0030 3 2 5 0.1039 0.0050 3 2 6 0.1186 -0.0034 3 2 7 -0.0235 0.0049 3 2 8 0.0104 -0.0062 3 2 9 0.0548 0.0035 3 2 10 -0.0229 -0.0056 3 2 11 -0.1176 -0.0080 3 2 12 -0.0518 -0.0051 3 2 13 -0.0449 -0.0026 3 2 14 0.0136 0.0027 3 2 15 -0.0345 0.0002 3 3 0 -0.2495 0.0028 3 3 1 -0.0108 -0.0034 3 3 2 0.0020 -0.0023 3 3 3 -0.1546 -0.0131 3 3 4 -0.2335 -0.0006 3 3 5 0.0767 -0.0072 3 3 6 -0.0730 0.0036 3 3 7 -0.1508 0.0024 3 3 8 0.1186 -0.0027 3 3 9 -0.0080 0.0027 3 3 10 -0.0638 -0.0017 3 3 11 -0.0310 0.0045 3 3 12 -0.0742 -0.0005 3 3 13 -0.1373 0.0013 3 3 14 0.0683 0.0011 3 4 0 -0.2158 0.0041 3 4 1 0.0692 0.0002 3 4 2 -0.1819 -0.0012 3 4 3 -0.0010 -0.0034 3 4 4 0.0086 0.0037 3 4 5 0.0728 0.0017 3 4 6 0.0338 -0.0016 3 4 7 0.0881 -0.0027 3 4 8 -0.0346 -0.0023 3 4 9 0.0706 -0.0020 3 4 10 0.1611 -0.0011 3 4 11 -0.1375 0.0042 3 4 12 -0.0107 0.0004 3 4 13 -0.1313 0.0003 3 4 14 0.0616 -0.0015 3 5 0 -0.1239 0.0011 3 5 1 0.0590 -0.0004 3 5 2 -0.1471 0.0020 3 5 3 0.0340 0.0044 3 5 4 0.0642 0.0037 3 5 5 -0.1594 -0.0012 3 5 6 -0.1367 -0.0011 3 5 7 0.0703 -0.0028 3 5 8 -0.2369 -0.0011 3 5 9 0.2396 0.0003 3 5 10 -0.0257 -0.0039 3 5 11 -0.0104 -0.0012 3 5 12 0.0377 -0.0003 3 5 13 0.0102 0.0056 3 6 0 -0.3804 0.0012 3 6 1 0.1998 -0.0031 3 6 2 0.1334 -0.0027 3 6 3 0.1815 -0.0006 3 6 4 0.1237 -0.0037 3 6 5 -0.1120 -0.0001 3 6 6 0.0281 -0.0012 3 6 7 -0.1092 0.0032 3 6 8 0.0604 0.0016 3 6 9 0.0407 0.0015 3 6 10 -0.0446 -0.0001 3 6 11 -0.1641 0.0007 3 6 12 0.0449 -0.0013 3 7 0 -0.0515 -0.0001 3 7 1 0.0562 0.0013 3 7 2 -0.1250 0.0022 3 7 3 -0.0702 -0.0002 3 7 4 -0.0964 -0.0022 3 7 5 0.1582 0.0020 3 7 6 0.0527 -0.0015 3 7 7 0.0506 0.0002 3 7 8 -0.0253 -0.0020 3 7 9 -0.0238 0.0000 3 7 10 0.1025 -0.0001 3 7 11 -0.0102 0.0028 3 8 0 0.1027 0.0023 3 8 1 -0.0052 0.0019 3 8 2 0.1294 0.0016 3 8 3 -0.1279 0.0017 3 8 4 -0.0485 0.0012 3 8 5 -0.0651 -0.0007 3 8 6 -0.0962 -0.0019 3 8 7 0.0472 0.0008 3 8 8 -0.1966 -0.0018 3 8 9 -0.0432 -0.0015 3 9 0 -0.0673 -0.0023 3 9 1 -0.1118 -0.0009 3 9 2 -0.0040 -0.0029 3 9 3 0.0423 0.0003 3 9 4 -0.0599 -0.0018 3 9 5 -0.0186 0.0005 3 9 6 0.0058 -0.0003 3 9 7 -0.0355 0.0024 3 10 0 0.0470 -0.0011 3 10 1 -0.1555 0.0017 3 10 2 0.0434 -0.0014 3 10 3 0.1027 0.0003 3 10 4 -0.0018 -0.0014 4 0 0 -0.3595 0.0044 4 0 2 0.0492 0.0006 4 0 4 -0.0021 -0.0026 4 0 6 0.0510 0.0123 4 0 8 0.0891 0.0053 4 0 10 0.0960 -0.0034 4 0 12 0.0791 -0.0051 4 0 14 0.0122 -0.0127 4 1 0 0.1222 0.0213 4 1 1 0.4547 0.0064 4 1 2 -0.1615 -0.0009 4 1 3 -0.1904 -0.0039 4 1 4 -0.0088 -0.0034 4 1 5 -0.1838 -0.0004 4 1 6 -0.0962 0.0002 4 1 7 -0.0270 0.0027 4 1 8 -0.0199 0.0045 4 1 9 0.1014 -0.0026 4 1 10 0.0483 0.0023 4 1 11 0.0716 0.0027 4 1 12 -0.0311 0.0042 4 1 13 -0.0563 0.0026 4 1 14 -0.1988 -0.0019 4 2 0 0.2993 0.0026 4 2 1 0.0679 -0.0077 4 2 2 -0.1462 0.0144 4 2 3 0.0115 -0.0018 4 2 4 0.0047 0.0083 4 2 5 -0.0089 0.0032 4 2 6 0.0923 -0.0004 4 2 7 -0.0519 -0.0003 4 2 8 0.1048 0.0025 4 2 9 0.1086 -0.0039 4 2 10 0.1756 -0.0009 4 2 11 0.0633 -0.0001 4 2 12 -0.0049 0.0009 4 2 13 0.0133 0.0007 4 2 14 -0.0463 -0.0018 4 3 0 0.0610 0.0037 4 3 1 0.0434 -0.0034 4 3 2 0.1624 0.0104 4 3 3 -0.0338 -0.0001 4 3 4 -0.0894 0.0042 4 3 5 0.1560 0.0016 4 3 6 -0.0770 0.0042 4 3 7 -0.1012 0.0042 4 3 8 0.1879 -0.0019 4 3 9 -0.0018 0.0012 4 3 10 0.0368 0.0002 4 3 11 0.0094 -0.0013 4 3 12 0.0132 0.0002 4 3 13 0.0321 -0.0010 4 4 0 0.0713 0.0010 4 4 1 0.1053 -0.0033 4 4 2 0.0161 0.0014 4 4 3 0.0850 -0.0095 4 4 4 -0.1169 0.0050 4 4 5 0.0047 -0.0060 4 4 6 0.2058 0.0055 4 4 7 -0.0381 0.0020 4 4 8 -0.0714 -0.0022 4 4 9 -0.0578 0.0006 4 4 10 -0.0880 0.0024 4 4 11 0.0848 0.0033 4 4 12 -0.2551 0.0043 4 4 13 0.0288 0.0008 4 5 0 0.1293 0.0075 4 5 1 -0.0425 -0.0002 4 5 2 0.0061 0.0049 4 5 3 0.1700 -0.0012 4 5 4 0.3255 0.0039 4 5 5 0.1406 -0.0022 4 5 6 0.0077 0.0015 4 5 7 -0.1138 -0.0063 4 5 8 -0.0460 -0.0017 4 5 9 -0.1168 0.0012 4 5 10 0.0855 -0.0006 4 5 11 0.0066 0.0039 4 5 12 0.0662 0.0019 4 6 0 0.1105 0.0015 4 6 1 -0.2015 -0.0027 4 6 2 -0.1391 0.0005 4 6 3 -0.0476 -0.0023 4 6 4 -0.0272 0.0017 4 6 5 0.0728 -0.0016 4 6 6 0.1995 0.0027 4 6 7 -0.1173 -0.0019 4 6 8 -0.1362 -0.0012 4 6 9 0.1378 -0.0008 4 6 10 -0.0058 -0.0030 4 6 11 0.0664 0.0014 4 7 0 -0.1128 0.0009 4 7 1 -0.0483 -0.0029 4 7 2 -0.0916 0.0005 4 7 3 0.0890 -0.0014 4 7 4 0.4217 0.0005 4 7 5 -0.0877 -0.0003 4 7 6 -0.0307 0.0022 4 7 7 -0.0834 0.0013 4 7 8 -0.0461 0.0011 4 7 9 0.0635 -0.0023 4 7 10 -0.0159 0.0011 4 8 0 -0.0872 0.0017 4 8 1 -0.0040 0.0030 4 8 2 -0.2182 0.0031 4 8 3 -0.0972 0.0019 4 8 4 0.0613 -0.0010 4 8 5 0.0171 -0.0029 4 8 6 -0.0376 0.0001 4 8 7 -0.0453 -0.0028 4 8 8 -0.0889 -0.0026 4 9 0 0.0126 -0.0001 4 9 1 0.0711 -0.0049 4 9 2 -0.0419 -0.0014 4 9 3 0.1766 -0.0017 4 9 4 0.0584 0.0009 4 9 5 -0.0969 0.0010 4 10 0 -0.0890 -0.0021 4 10 1 -0.2379 0.0004 5 0 0 0.1901 -0.0092 5 0 2 -0.0089 0.0032 5 0 4 0.1846 -0.0080 5 0 6 -0.0309 -0.0017 5 0 8 -0.0176 -0.0045 5 0 10 0.2652 -0.0018 5 0 12 -0.1631 -0.0034 5 1 0 0.2296 -0.0011 5 1 1 0.1890 0.0038 5 1 2 0.0830 -0.0116 5 1 3 -0.0274 -0.0014 5 1 4 0.0165 -0.0012 5 1 5 0.1554 -0.0015 5 1 6 0.0004 0.0036 5 1 7 -0.1687 0.0006 5 1 8 -0.1659 0.0040 5 1 9 -0.2030 -0.0009 5 1 10 -0.0097 0.0028 5 1 11 0.0012 0.0030 5 1 12 0.0684 -0.0010 5 1 13 -0.0119 0.0028 5 2 0 0.2270 -0.0054 5 2 1 -0.0141 0.0008 5 2 2 -0.1241 -0.0085 5 2 3 -0.1774 0.0005 5 2 4 -0.0788 -0.0076 5 2 5 -0.0708 0.0023 5 2 6 0.1031 -0.0053 5 2 7 0.0835 -0.0005 5 2 8 -0.0990 0.0007 5 2 9 0.0153 -0.0004 5 2 10 -0.0443 0.0002 5 2 11 -0.1873 -0.0011 5 2 12 0.1124 0.0012 5 2 13 -0.0642 0.0021 5 3 0 -0.0496 -0.0074 5 3 1 -0.1254 0.0001 5 3 2 -0.0632 -0.0003 5 3 3 -0.1118 0.0046 5 3 4 0.1482 -0.0036 5 3 5 0.0485 0.0037 5 3 6 0.0366 -0.0045 5 3 7 -0.1985 0.0017 5 3 8 0.0475 0.0013 5 3 9 0.0899 -0.0032 5 3 10 -0.0292 -0.0014 5 3 11 0.0710 -0.0015 5 3 12 -0.1528 -0.0038 5 4 0 -0.1747 -0.0053 5 4 1 -0.0790 -0.0013 5 4 2 -0.0802 -0.0053 5 4 3 -0.0608 -0.0015 5 4 4 -0.0988 -0.0041 5 4 5 -0.0586 0.0020 5 4 6 0.0918 -0.0034 5 4 7 -0.1606 0.0040 5 4 8 0.0102 -0.0017 5 4 9 -0.2105 0.0015 5 4 10 0.0004 0.0033 5 4 11 -0.1108 -0.0051 5 4 12 0.0003 -0.0020 5 5 0 0.0705 -0.0022 5 5 1 0.0357 -0.0023 5 5 2 -0.0736 -0.0009 5 5 3 -0.1122 -0.0009 5 5 4 -0.0236 0.0017 5 5 5 -0.0203 0.0004 5 5 6 0.1400 -0.0007 5 5 7 0.1540 0.0008 5 5 8 0.0610 -0.0043 5 5 9 -0.0160 0.0035 5 5 10 -0.1072 -0.0008 5 5 11 0.0575 0.0008 5 6 0 -0.1875 0.0021 5 6 1 0.0141 0.0032 5 6 2 0.1204 0.0023 5 6 3 0.0052 0.0023 5 6 4 -0.2585 0.0011 5 6 5 -0.2221 0.0002 5 6 6 -0.0143 -0.0011 5 6 7 -0.1185 -0.0033 5 6 8 0.0279 0.0007 5 6 9 0.0063 0.0018 5 6 10 0.1408 -0.0051 5 7 0 0.0123 -0.0018 5 7 1 0.1231 0.0004 5 7 2 -0.0745 -0.0012 5 7 3 0.0292 -0.0002 5 7 4 0.0078 0.0015 5 7 5 0.1066 0.0003 5 7 6 0.2459 0.0005 5 7 7 -0.0405 0.0013 5 7 8 -0.1851 0.0030 5 8 0 0.0366 -0.0005 5 8 1 -0.0400 -0.0007 5 8 2 -0.0260 -0.0004 5 8 3 -0.1079 0.0015 5 8 4 -0.0524 0.0010 5 8 5 -0.0092 -0.0029 5 8 6 0.0462 0.0011 5 9 0 -0.0700 0.0011 5 9 1 0.1091 0.0026 5 9 2 -0.0718 0.0032 5 9 3 -0.1614 0.0054 6 0 0 -0.2576 -0.0021 6 0 2 -0.0376 0.0161 6 0 4 0.1258 0.0090 6 0 6 0.0948 -0.0029 6 0 8 -0.0514 -0.0032 6 0 10 0.0619 -0.0075 6 0 12 -0.1284 0.0007 6 1 0 0.0593 -0.0021 6 1 1 0.2444 0.0019 6 1 3 -0.0103 -0.0021 6 1 4 -0.0480 -0.0049 6 1 5 -0.1149 -0.0050 6 1 6 -0.0425 0.0056 6 1 7 -0.0050 0.0004 6 1 8 -0.0372 -0.0049 6 1 9 0.0826 0.0042 6 1 10 0.1027 -0.0014 6 1 11 0.0524 -0.0001 6 1 12 0.0252 0.0015 6 2 0 -0.0188 0.0078 6 2 1 0.1268 0.0045 6 2 2 -0.1629 0.0007 6 2 3 0.0326 0.0014 6 2 4 -0.1792 0.0035 6 2 5 -0.2114 0.0015 6 2 6 -0.0125 0.0033 6 2 7 -0.1445 0.0022 6 2 8 -0.0706 0.0000 6 2 9 0.0471 -0.0011 6 2 10 -0.0234 -0.0006 6 2 11 0.0445 0.0050 6 3 0 0.0808 0.0007 6 3 1 0.1810 -0.0009 6 3 2 -0.0001 0.0013 6 3 3 0.0278 0.0023 6 3 4 0.0026 -0.0026 6 3 5 0.2457 0.0026 6 3 6 -0.0432 -0.0006 6 3 7 0.0151 -0.0005 6 3 8 0.1044 0.0011 6 3 9 0.0465 0.0017 6 3 10 0.1245 -0.0018 6 3 11 -0.1619 -0.0004 6 4 0 -0.0213 0.0028 6 4 1 -0.0518 0.0035 6 4 2 -0.1159 0.0036 6 4 3 0.0100 0.0038 6 4 4 -0.2602 0.0021 6 4 5 0.0584 0.0025 6 4 6 0.1170 0.0019 6 4 7 -0.0659 0.0020 6 4 8 0.0367 -0.0006 6 4 9 0.1376 -0.0036 6 4 10 0.0535 0.0018 6 5 0 0.1603 -0.0012 6 5 1 0.0775 -0.0018 6 5 2 -0.0068 -0.0007 6 5 3 0.2546 -0.0024 6 5 4 0.1540 -0.0002 6 5 5 0.0826 0.0012 6 5 6 -0.2448 -0.0007 6 5 7 0.0322 -0.0003 6 5 8 0.0173 -0.0031 6 5 9 -0.1312 -0.0027 6 6 0 -0.0754 0.0032 6 6 1 -0.0592 0.0004 6 6 2 0.0333 0.0026 6 6 3 0.0283 0.0008 6 6 4 0.0675 -0.0003 6 6 5 0.1937 -0.0013 6 6 6 0.0730 -0.0011 6 6 7 -0.0031 -0.0001 6 6 8 -0.0370 -0.0034 6 7 0 -0.0050 0.0013 6 7 1 0.1195 -0.0024 6 7 2 0.0272 -0.0027 6 7 3 0.1315 -0.0020 6 7 4 0.0190 -0.0007 6 7 5 -0.1760 -0.0009 6 7 6 0.0568 -0.0011 6 8 0 0.0302 0.0010 6 8 1 -0.0732 0.0000 6 8 2 -0.0315 0.0005 6 8 3 -0.0042 0.0015 6 8 4 0.0667 0.0021 7 0 0 0.1496 -0.0040 7 0 2 -0.1480 -0.0066 7 0 4 -0.0289 0.0041 7 0 6 0.1580 -0.0018 7 0 8 -0.1168 0.0049 7 0 10 0.1019 0.0016 7 1 0 0.0399 0.0046 7 1 1 0.1880 -0.0011 7 1 2 0.1190 0.0031 7 1 3 -0.0336 -0.0007 7 1 4 -0.1001 -0.0002 7 1 5 0.0581 -0.0029 7 1 6 0.1363 -0.0030 7 1 7 -0.0233 -0.0014 7 1 8 0.0231 0.0015 7 1 9 -0.0483 -0.0011 7 1 10 -0.0290 0.0010 7 2 0 0.1895 -0.0009 7 2 1 0.0976 -0.0044 7 2 2 -0.0877 -0.0002 7 2 3 0.1224 -0.0029 7 2 4 -0.1938 0.0003 7 2 5 -0.0964 -0.0025 7 2 6 0.0013 0.0049 7 2 7 -0.0145 -0.0002 7 2 8 -0.0368 -0.0026 7 2 9 -0.0212 0.0030 7 2 10 0.0764 0.0004 7 3 0 0.1370 -0.0014 7 3 1 0.0033 -0.0030 7 3 2 -0.0745 -0.0010 7 3 3 -0.0203 0.0011 7 3 4 0.0185 0.0009 7 3 5 0.1384 0.0003 7 3 6 0.0457 0.0001 7 3 7 -0.0912 -0.0025 7 3 8 0.0667 0.0008 7 3 9 -0.0046 0.0006 7 4 0 -0.0963 -0.0031 7 4 1 0.0662 0.0014 7 4 2 -0.0444 -0.0005 7 4 3 -0.0538 0.0009 7 4 4 -0.2140 -0.0041 7 4 5 0.0997 0.0013 7 4 6 0.0428 -0.0021 7 4 7 -0.1380 -0.0028 7 4 8 0.1544 0.0050 7 4 9 -0.0525 -0.0030 7 5 0 0.0201 -0.0036 7 5 1 -0.0335 -0.0004 7 5 2 -0.0134 -0.0023 7 5 3 -0.0247 -0.0006 7 5 4 0.1479 -0.0018 7 5 5 -0.0467 0.0007 7 5 6 0.0801 0.0007 7 5 7 -0.0281 0.0044 7 5 8 -0.1935 -0.0029 7 6 0 -0.1214 -0.0032 7 6 1 -0.0913 0.0004 7 6 2 -0.0077 -0.0017 7 6 3 0.0724 0.0018 7 6 4 -0.0765 -0.0019 7 6 5 -0.1467 0.0028 7 6 6 0.0140 -0.0029 7 7 0 -0.3033 0.0008 7 7 1 -0.0566 0.0022 7 7 2 -0.0639 0.0011 7 7 3 0.0834 0.0031 7 7 4 0.0912 -0.0008 7 8 0 -0.0189 0.0004 8 0 0 0.1669 0.0099 8 0 2 0.0699 0.0044 8 0 4 0.0769 -0.0041 8 0 6 0.0880 -0.0037 8 0 8 -0.0455 -0.0025 8 1 0 0.0961 -0.0027 8 1 1 -0.0333 -0.0011 8 1 2 0.1145 0.0025 8 1 3 0.1101 -0.0002 8 1 4 0.0940 0.0022 8 1 5 0.0848 0.0027 8 1 6 -0.0975 -0.0009 8 1 7 -0.0513 -0.0019 8 1 8 0.0402 0.0004 8 2 0 0.0981 0.0029 8 2 1 -0.0466 -0.0024 8 2 2 0.0481 -0.0006 8 2 3 -0.1197 -0.0037 8 2 4 -0.1010 0.0004 8 2 5 -0.0955 -0.0016 8 2 6 0.0801 -0.0016 8 2 7 -0.0257 0.0040 8 2 8 -0.1184 -0.0031 8 3 0 -0.0150 0.0013 8 3 1 -0.0289 -0.0016 8 3 2 0.0517 0.0010 8 3 3 -0.0819 -0.0023 8 3 4 -0.0655 0.0018 8 3 5 -0.1584 0.0020 8 3 6 -0.1254 0.0044 8 3 7 -0.0056 0.0015 8 4 0 -0.1122 0.0023 8 4 1 -0.0513 -0.0007 8 4 2 0.1179 0.0008 8 4 3 -0.0445 0.0008 8 4 4 0.1652 0.0024 8 4 5 0.1274 -0.0004 8 4 6 0.0192 0.0014 8 5 0 0.1008 0.0006 8 5 1 0.0262 -0.0003 8 5 2 -0.2453 0.0010 8 5 3 -0.0951 -0.0008 8 5 4 -0.0198 0.0020 8 5 5 0.0616 -0.0006 8 6 0 0.2473 0.0015 8 6 1 0.0169 -0.0011 8 6 2 0.0302 0.0040 8 6 3 0.0365 0.0040 8 7 0 0.0362 0.0014 9 0 0 -0.0538 0.0023 9 0 2 0.1016 0.0010 9 0 4 -0.3415 0.0018 9 1 0 -0.0525 -0.0008 9 1 1 0.0490 -0.0004 9 1 2 0.0617 -0.0010 9 1 3 -0.1138 0.0008 9 1 4 0.0544 -0.0033 9 1 5 0.0549 0.0019 9 2 0 0.0421 0.0002 9 2 1 0.0663 0.0007 9 2 2 -0.1594 0.0005 9 2 3 -0.0000 -0.0005 9 2 4 -0.0739 0.0013 9 2 5 -0.0738 0.0012 9 3 0 0.1486 0.0028 9 3 1 0.1041 -0.0033 9 3 2 0.0346 -0.0024 9 3 3 -0.0041 0.0006 9 3 4 -0.0909 -0.0009 9 3 5 -0.0309 0.0014 9 4 0 -0.0810 0.0013 9 4 1 0.0249 -0.0021 9 4 2 -0.1391 0.0029 9 4 3 0.1197 0.0021 9 5 0 0.0047 0.0021 9 5 1 0.0060 0.0001 10 0 0 -0.0512 0.0014 10 0 2 0.1074 -0.0007 10 1 0 -0.0368 -0.0041 10 1 1 -0.0336 0.0030 10 1 2 0.1754 0.0009 10 2 0 0.1977 -0.0026 10 2 1 0.1050 0.0011 10 2 2 0.0910 0.0010 10 3 0 0.0426 -0.0022 0 0 0 0.0 0.0 ; _shelx_fab_checksum 30147 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.474 _oxdiff_exptl_absorpt_empirical_full_min 0.636 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.18092(10) 0.34964(12) 0.60754(6) 0.0458(3) Uani 1 1 d . . . . . C6 C 0.16223(13) 0.33122(15) 0.51603(8) 0.0493(3) Uani 1 1 d . . . . . C2 C 0.21821(14) 0.49015(15) 0.64391(9) 0.0522(3) Uani 1 1 d . . . . . C5 C 0.18722(15) 0.44889(17) 0.46293(8) 0.0562(4) Uani 1 1 d . . . . . H5 H 0.172450 0.433684 0.400670 0.067 Uiso 1 1 calc R U . . . C4 C 0.23346(15) 0.58853(17) 0.49933(9) 0.0596(4) Uani 1 1 d . U . . . C3 C 0.24666(16) 0.60604(16) 0.59110(10) 0.0604(4) Uani 1 1 d . . . . . H3 H 0.275706 0.699189 0.618068 0.073 Uiso 1 1 calc R U . . . C12 C 0.1126(2) 0.18348(18) 0.47066(10) 0.0717(4) Uani 1 1 d . . . . . H12A H 0.192438 0.110217 0.492620 0.108 Uiso 1 1 calc R U . . . H12B H 0.094086 0.194384 0.405810 0.108 Uiso 1 1 calc R U . . . H12C H 0.019396 0.150980 0.484416 0.108 Uiso 1 1 calc R U . . . C13 C 0.2237(2) 0.5211(2) 0.74133(10) 0.0772(5) Uani 1 1 d . . . . . H13A H 0.123112 0.505215 0.750414 0.116 Uiso 1 1 calc R U . . . H13B H 0.254867 0.623363 0.755914 0.116 Uiso 1 1 calc R U . . . H13C H 0.296619 0.454516 0.780254 0.116 Uiso 1 1 calc R U . . . B7 B 0.16259(18) 0.21752(19) 0.67405(10) 0.0562(4) Uani 1 1 d . . . . . B9 B 0.3533(2) 0.1803(3) 0.75418(12) 0.0698(5) Uani 1 1 d . . . . . B8 B 0.2615(3) 0.0371(2) 0.68266(16) 0.0836(6) Uani 1 1 d . . . . . C1 C 0.2597(7) 0.7191(8) 0.4451(6) 0.0704(12) Uani 0.670(12) 1 d . U P A 1 H1A H 0.230091 0.811293 0.470015 0.085 Uiso 0.670(12) 1 calc R U P A 1 H1B H 0.197946 0.709336 0.382338 0.085 Uiso 0.670(12) 1 calc R U P A 1 C7 C 0.4316(4) 0.7235(9) 0.4488(4) 0.0906(17) Uani 0.670(12) 1 d . U P A 1 H7C H 0.450826 0.805880 0.412472 0.136 Uiso 0.670(12) 1 calc R U P A 1 H7D H 0.460351 0.630900 0.425292 0.136 Uiso 0.670(12) 1 calc R U P A 1 H7E H 0.491554 0.736548 0.510830 0.136 Uiso 0.670(12) 1 calc R U P A 1 C1A C 0.2936(17) 0.702(2) 0.4354(12) 0.083(3) Uani 0.330(12) 1 d . U P A 2 H1AA H 0.323826 0.642878 0.389545 0.100 Uiso 0.330(12) 1 calc R U P A 2 H1AB H 0.206368 0.763500 0.403689 0.100 Uiso 0.330(12) 1 calc R U P A 2 C7A C 0.4161(11) 0.7997(14) 0.4743(6) 0.083(2) Uani 0.330(12) 1 d . U P A 2 H7AA H 0.447625 0.851081 0.426747 0.125 Uiso 0.330(12) 1 calc R U P A 2 H7AB H 0.501556 0.742925 0.510694 0.125 Uiso 0.330(12) 1 calc R U P A 2 H7AC H 0.383231 0.871907 0.512141 0.125 Uiso 0.330(12) 1 calc R U P A 2 H7A H 0.0974(18) 0.126(2) 0.6318(11) 0.076(5) Uiso 1 1 d . . . . . H9A H 0.4360(19) 0.2589(19) 0.7337(11) 0.079(5) Uiso 1 1 d . . . . . H9B H 0.348(2) 0.190(2) 0.8272(13) 0.096(6) Uiso 1 1 d . . . . . H8A H 0.302(2) 0.005(2) 0.6210(14) 0.102(6) Uiso 1 1 d . . . . . H9C H 0.398(2) 0.055(3) 0.7446(14) 0.111(7) Uiso 1 1 d . . . . . H8B H 0.198(2) -0.049(3) 0.7125(14) 0.111(7) Uiso 1 1 d . . . . . H7B H 0.0903(17) 0.2550(18) 0.7193(10) 0.069(4) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0448(5) 0.0484(6) 0.0427(5) -0.0049(4) 0.0088(4) 0.0001(4) C6 0.0500(6) 0.0518(7) 0.0435(6) -0.0056(5) 0.0083(5) 0.0027(5) C2 0.0544(6) 0.0505(7) 0.0487(6) -0.0088(6) 0.0084(5) 0.0014(5) C5 0.0586(7) 0.0648(9) 0.0428(6) 0.0021(6) 0.0093(5) 0.0066(6) C4 0.0570(7) 0.0584(8) 0.0575(7) 0.0116(6) 0.0049(6) 0.0030(6) C3 0.0660(8) 0.0450(7) 0.0630(8) -0.0036(6) 0.0045(6) -0.0014(6) C12 0.0961(11) 0.0602(9) 0.0542(7) -0.0160(7) 0.0121(7) -0.0053(8) C13 0.1027(12) 0.0720(11) 0.0571(8) -0.0230(7) 0.0216(8) -0.0062(9) B7 0.0568(8) 0.0606(10) 0.0512(7) 0.0014(7) 0.0144(6) -0.0083(7) B9 0.0669(9) 0.0786(12) 0.0589(9) 0.0164(8) 0.0080(7) -0.0038(9) B8 0.1017(15) 0.0599(12) 0.0823(13) 0.0131(10) 0.0126(11) 0.0021(10) C1 0.060(2) 0.072(2) 0.079(2) 0.0258(16) 0.0186(14) 0.0101(15) C7 0.0728(18) 0.114(4) 0.087(3) 0.043(3) 0.0261(16) 0.001(2) C1A 0.086(6) 0.088(5) 0.071(4) 0.033(4) 0.012(4) -0.008(4) C7A 0.089(4) 0.083(5) 0.081(4) 0.010(3) 0.029(3) -0.008(4) 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' 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 C6 N1 C2 118.04(11) . . ? C6 N1 B7 123.70(11) . . ? C2 N1 B7 118.25(10) . . ? N1 C6 C5 120.77(12) . . ? N1 C6 C12 121.02(12) . . ? C5 C6 C12 118.20(11) . . ? N1 C2 C3 120.81(12) . . ? N1 C2 C13 120.47(13) . . ? C3 C2 C13 118.69(13) . . ? C6 C5 H5 119.0 . . ? C6 C5 C4 121.91(12) . . ? C4 C5 H5 119.0 . . ? C5 C4 C1 124.0(3) . . ? C5 C4 C1A 116.2(7) . . ? C3 C4 C5 116.35(13) . . ? C3 C4 C1 119.5(3) . . ? C3 C4 C1A 126.5(6) . . ? C2 C3 C4 121.95(13) . . ? C2 C3 H3 119.0 . . ? C4 C3 H3 119.0 . . ? C6 C12 H12A 109.5 . . ? C6 C12 H12B 109.5 . . ? C6 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C2 C13 H13A 109.5 . . ? C2 C13 H13B 109.5 . . ? C2 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 B7 B9 108.47(11) . . ? N1 B7 B8 124.47(13) . . ? N1 B7 H7A 107.9(9) . . ? N1 B7 H7B 110.4(8) . . ? B9 B7 H7A 120.3(9) . . ? B9 B7 H7B 103.7(8) . . ? B8 B7 B9 56.40(11) . . ? B8 B7 H7A 64.0(8) . . ? B8 B7 H7B 124.9(8) . . ? H7A B7 H7B 105.9(12) . . ? B7 B9 H9A 105.7(9) . . ? B7 B9 H9B 111.1(10) . . ? B7 B9 H9C 111.3(10) . . ? B8 B9 B7 61.07(11) . . ? B8 B9 H9A 121.5(9) . . ? B8 B9 H9B 122.4(10) . . ? B8 B9 H9C 50.3(10) . . ? H9A B9 H9B 115.6(13) . . ? H9A B9 H9C 106.2(13) . . ? H9B B9 H9C 106.9(14) . . ? B7 B8 H8A 115.1(10) . . ? B7 B8 H9C 106.5(11) . . ? B7 B8 H8B 110.0(11) . . ? B9 B8 B7 62.53(11) . . ? B9 B8 H8A 120.2(11) . . ? B9 B8 H9C 44.1(10) . . ? B9 B8 H8B 117.1(11) . . ? H8A B8 H9C 100.2(13) . . ? H8A B8 H8B 118.2(15) . . ? H9C B8 H8B 105.1(14) . . ? C4 C1 H1A 110.1 . . ? C4 C1 H1B 110.1 . . ? C4 C1 C7 108.0(5) . . ? H1A C1 H1B 108.4 . . ? C7 C1 H1A 110.1 . . ? C7 C1 H1B 110.1 . . ? C1 C7 H7C 109.5 . . ? C1 C7 H7D 109.5 . . ? C1 C7 H7E 109.5 . . ? H7C C7 H7D 109.5 . . ? H7C C7 H7E 109.5 . . ? H7D C7 H7E 109.5 . . ? C4 C1A H1AA 107.5 . . ? C4 C1A H1AB 107.5 . . ? H1AA C1A H1AB 107.0 . . ? C7A C1A C4 119.4(12) . . ? C7A C1A H1AA 107.5 . . ? C7A C1A H1AB 107.5 . . ? C1A C7A H7AA 109.5 . . ? C1A C7A H7AB 109.5 . . ? C1A C7A H7AC 109.5 . . ? H7AA C7A H7AB 109.5 . . ? H7AA C7A H7AC 109.5 . . ? H7AB C7A H7AC 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 C6 1.3661(14) . ? N1 C2 1.3711(16) . ? N1 B7 1.5872(18) . ? C6 C5 1.3765(19) . ? C6 C12 1.4953(19) . ? C2 C3 1.372(2) . ? C2 C13 1.4946(18) . ? C5 H5 0.9300 . ? C5 C4 1.377(2) . ? C4 C3 1.3774(19) . ? C4 C1 1.480(8) . ? C4 C1A 1.593(17) . ? C3 H3 0.9300 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? B7 B9 1.846(2) . ? B7 B8 1.821(3) . ? B7 H7A 1.106(17) . ? B7 H7B 1.117(15) . ? B9 B8 1.733(3) . ? B9 H9A 1.123(17) . ? B9 H9B 1.127(19) . ? B9 H9C 1.21(2) . ? B8 H8A 1.13(2) . ? B8 H9C 1.34(2) . ? B8 H8B 1.12(2) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C7 1.530(7) . ? C7 H7C 0.9600 . ? C7 H7D 0.9600 . ? C7 H7E 0.9600 . ? C1A H1AA 0.9700 . ? C1A H1AB 0.9700 . ? C1A C7A 1.402(18) . ? C7A H7AA 0.9600 . ? C7A H7AB 0.9600 . ? C7A H7AC 0.9600 . ? 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 C6 C5 C4 0.78(19) . . . . ? N1 C2 C3 C4 2.5(2) . . . . ? N1 B7 B9 B8 -119.64(14) . . . . ? N1 B7 B8 B9 90.30(15) . . . . ? C6 N1 C2 C3 -4.56(17) . . . . ? C6 N1 C2 C13 173.48(12) . . . . ? C6 N1 B7 B9 113.44(13) . . . . ? C6 N1 B7 B8 52.02(18) . . . . ? C6 C5 C4 C3 -2.83(19) . . . . ? C6 C5 C4 C1 -179.1(3) . . . . ? C6 C5 C4 C1A 166.9(6) . . . . ? C2 N1 C6 C5 2.95(17) . . . . ? C2 N1 C6 C12 -176.41(12) . . . . ? C2 N1 B7 B9 -66.30(15) . . . . ? C2 N1 B7 B8 -127.72(15) . . . . ? C5 C4 C3 C2 1.2(2) . . . . ? C5 C4 C1 C7 -94.2(6) . . . . ? C5 C4 C1A C7A -143.5(14) . . . . ? C3 C4 C1 C7 89.7(6) . . . . ? C3 C4 C1A C7A 25(2) . . . . ? C12 C6 C5 C4 -179.84(13) . . . . ? C13 C2 C3 C4 -175.55(13) . . . . ? B7 N1 C6 C5 -176.78(11) . . . . ? B7 N1 C6 C12 3.85(18) . . . . ? B7 N1 C2 C3 175.19(11) . . . . ? B7 N1 C2 C13 -6.77(18) . . . . ? C1 C4 C3 C2 177.6(3) . . . . ? C1A C4 C3 C2 -167.3(7) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.893 -0.500 -0.000 378.0 4.2 ? 2 0.400 0.688 0.562 0.0 0.0 ? 3 0.400 0.812 0.062 0.0 0.0 ? 4 0.600 0.188 0.938 0.0 0.0 ? 5 0.600 0.312 0.438 0.0 0.0 ?