#------------------------------------------------------------------------------ #$Date: 2019-05-13 20:31:15 +0300 (Mon, 13 May 2019) $ #$Revision: 215113 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/00/02/8000281.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_8000281 loop_ _publ_author_name 'Li, Tian-Yi' 'Benduhn, Johannes' 'Qiao, Zhi' 'Liu, Yuan' 'Li, Yue' 'Shivhare, Rishi' 'Jaiser, Frank' 'Wang, Pei' 'Ma, Jie' 'Zeika, Olaf' 'Neher, Dieter' 'Mannsfeld, Stefan C. B.' 'Ma, Zaifei' 'Vandewal, Koen' 'Leo, Karl' _publ_section_title ; Effect of H- and J-Aggregation on the Photophysical and Voltage Loss of Boron Dipyrromethene Small Molecules in Vacuum-Deposited Organic Solar Cells. ; _journal_name_full 'The journal of physical chemistry letters' _journal_page_first 2684 _journal_page_last 2691 _journal_paper_doi 10.1021/acs.jpclett.9b01222 _journal_year 2019 _chemical_formula_moiety 'C25 H13 B F4 N2 O2' _chemical_formula_sum 'C25 H13 B F4 N2 O2' _chemical_formula_weight 460.18 _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-04-29 _audit_creation_method ; Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) ; _cell_angle_alpha 90 _cell_angle_beta 144.970(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.8223(6) _cell_length_b 19.3229(2) _cell_length_c 17.8964(11) _cell_measurement_reflns_used 6446 _cell_measurement_temperature 100.1(6) _cell_measurement_theta_max 76.4530 _cell_measurement_theta_min 4.5670 _cell_volume 1949.7(7) _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.1(6) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2850 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.979 _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 -45.00 30.00 0.50 1.00 -- -38.50 38.00 -30.00 150 2 \w -43.00 30.00 0.50 1.00 -- -38.50 77.00 60.00 146 3 \w -86.00 -23.00 0.50 1.00 -- -38.50 -38.00 120.00 126 4 \w 59.00 97.00 0.50 1.00 -- 42.62-125.00 -30.00 76 5 \w 80.00 134.00 0.50 4.00 -- 111.00 -45.00 -30.00 108 6 \w 96.00 121.00 0.50 4.00 -- 111.00-125.00-120.00 50 7 \w 92.00 121.00 0.50 4.00 -- 111.00-125.00 -60.00 58 8 \w 59.00 108.00 0.50 4.00 -- 111.00 -94.00-180.00 98 9 \w 49.00 77.00 0.50 4.00 -- 111.00-125.00-120.00 56 10 \w 39.00 66.00 0.50 4.00 -- 111.00 -94.00 -30.00 54 11 \w 60.00 139.00 0.50 4.00 -- 111.00 -77.00 0.00 158 12 \w 75.00 178.00 0.50 4.00 -- 111.00 15.00 120.00 206 13 \w 109.00 154.00 0.50 4.00 -- 111.00 125.00 -90.00 90 14 \w 141.00 176.00 0.50 4.00 -- 111.00 61.00-180.00 70 15 \w 101.00 132.00 0.50 4.00 -- 111.00 61.00-180.00 62 16 \w 40.00 79.00 0.50 4.00 -- 111.00 -45.00 -30.00 78 17 \w 39.00 105.00 0.50 4.00 -- 111.00-125.00 30.00 132 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1976454000 _diffrn_orient_matrix_UB_12 0.0421327000 _diffrn_orient_matrix_UB_13 0.0505616000 _diffrn_orient_matrix_UB_21 -0.1355370000 _diffrn_orient_matrix_UB_22 0.0673613000 _diffrn_orient_matrix_UB_23 -0.0437344000 _diffrn_orient_matrix_UB_31 0.1313245000 _diffrn_orient_matrix_UB_32 0.0061241000 _diffrn_orient_matrix_UB_33 0.1342276000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0191 _diffrn_reflns_av_unetI/netI 0.0239 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 10291 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.647 _diffrn_reflns_theta_min 4.577 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.076 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_correction_T_min 0.847 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic greenish black' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier greenish _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.568 _exptl_crystal_description plate _exptl_crystal_F_000 936 _exptl_crystal_size_max 0.543 _exptl_crystal_size_mid 0.157 _exptl_crystal_size_min 0.035 _refine_diff_density_max 0.336 _refine_diff_density_min -0.191 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 307 _refine_ls_number_reflns 4041 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0350 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6217P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0947 _refine_ls_wR_factor_ref 0.0982 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3647 _reflns_number_total 4041 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jz9b01222_si_002.cif _cod_data_source_block iapp033 _cod_original_cell_volume 1949.7(4) _cod_database_code 8000281 _chemical_oxdiff_formula 'C25 H13 B F4 N2 O2' _chemical_oxdiff_usercomment OZ-15 _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. ; _reflns_odcompleteness_completeness 99.75 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C4(H4), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25) ; _shelx_res_file ; iapp033.res created by SHELXL-2014/7 TITL iapp033_a.res in P2(1)/c REM Old TITL IAPP033 in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.107, Rweak 0.012, Alpha 0.025, Orientation as input REM Formula found by SHELXT: C21 N2 O2 F4 CELL 1.54184 9.822279 19.322922 17.89637 90 144.9701 90 ZERR 4 0.000606 0.000225 0.001074 0 0.014 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B F N O UNIT 100 52 4 16 8 8 L.S. 10 PLAN 20 BOND $H LIST 6 fmap 2 MORE -1 CONF ACTA OMIT -4 0 18 REM REM REM WGHT 0.052000 0.621700 FVAR 0.56954 F1 4 0.734429 0.394470 0.712649 11.00000 0.03433 0.02731 = 0.02148 -0.00335 0.01994 -0.01150 F2 4 0.443868 0.388427 0.669063 11.00000 0.03637 0.02703 = 0.02176 0.00390 0.02219 0.01174 F3 4 1.918578 0.428052 1.640517 11.00000 0.03028 0.03350 = 0.01818 -0.00475 0.01702 -0.00323 F4 4 -0.628216 0.517449 -0.224793 11.00000 0.03775 0.03221 = 0.02324 0.00994 0.02180 0.00642 O1 6 1.181566 0.256548 1.121463 11.00000 0.02235 0.02004 = 0.01641 0.00048 0.01517 0.00010 O2 6 -0.014571 0.298867 0.227276 11.00000 0.02180 0.01759 = 0.01584 -0.00130 0.01456 -0.00099 N1 5 0.733975 0.296193 0.795228 11.00000 0.01988 0.01886 = 0.01564 -0.00097 0.01369 -0.00032 N2 5 0.429265 0.307698 0.559851 11.00000 0.02039 0.01740 = 0.01627 0.00008 0.01453 0.00011 C1 1 0.725901 0.224183 0.782719 11.00000 0.02050 0.01937 = 0.02016 0.00121 0.01680 0.00037 C2 1 0.567569 0.194827 0.661441 11.00000 0.02078 0.01759 = 0.02138 -0.00080 0.01720 -0.00087 AFIX 43 H2 2 0.561368 0.146916 0.654109 11.00000 -1.20000 AFIX 0 C3 1 0.417950 0.235277 0.550605 11.00000 0.02048 0.01769 = 0.01998 -0.00161 0.01668 -0.00120 C4 1 0.897420 0.191205 0.906694 11.00000 0.02159 0.01915 = 0.01986 0.00197 0.01679 0.00066 AFIX 43 H4 2 0.928220 0.144152 0.925570 11.00000 -1.20000 AFIX 0 C5 1 1.005496 0.245340 0.990980 11.00000 0.01880 0.02150 = 0.01674 0.00172 0.01424 0.00094 C6 1 0.906510 0.308428 0.923638 11.00000 0.01844 0.02155 = 0.01697 0.00082 0.01428 0.00074 C7 1 1.027808 0.361648 1.016399 11.00000 0.02280 0.02003 = 0.01845 0.00042 0.01643 0.00146 AFIX 43 H7 2 1.001669 0.409069 1.001316 11.00000 -1.20000 AFIX 0 C8 1 1.193001 0.327988 1.133882 11.00000 0.02196 0.02001 = 0.02023 0.00058 0.01756 0.00096 C9 1 1.376616 0.354206 1.265717 11.00000 0.02140 0.02329 = 0.01801 0.00108 0.01632 0.00214 C10 1 1.509647 0.308945 1.369943 11.00000 0.02462 0.02049 = 0.02113 0.00169 0.01894 0.00153 AFIX 43 H10 2 1.476219 0.261821 1.354092 11.00000 -1.20000 AFIX 0 C11 1 1.690771 0.333557 1.496607 11.00000 0.02383 0.02700 = 0.01816 0.00419 0.01683 0.00407 AFIX 43 H11 2 1.777860 0.303689 1.565876 11.00000 -1.20000 AFIX 0 C12 1 1.737984 0.403641 1.516854 11.00000 0.02238 0.02894 = 0.01693 -0.00337 0.01524 -0.00128 C13 1 1.612077 0.450156 1.416993 11.00000 0.03162 0.02156 = 0.02477 -0.00141 0.02237 -0.00077 AFIX 43 H13 2 1.649062 0.497058 1.434106 11.00000 -1.20000 AFIX 0 C14 1 1.429140 0.425035 1.290605 11.00000 0.02720 0.02289 = 0.01997 0.00283 0.01858 0.00331 AFIX 43 H14 2 1.340618 0.455488 1.221811 11.00000 -1.20000 AFIX 0 C15 1 0.241383 0.214547 0.418217 11.00000 0.02150 0.01764 = 0.01926 -0.00237 0.01624 -0.00160 AFIX 43 H15 2 0.197556 0.169894 0.384907 11.00000 -1.20000 AFIX 0 C16 1 0.152311 0.275953 0.352249 11.00000 0.01798 0.02037 = 0.01561 -0.00043 0.01328 -0.00026 C17 1 0.266044 0.331848 0.437685 11.00000 0.01905 0.01997 = 0.01754 -0.00113 0.01486 -0.00074 C18 1 0.165918 0.393117 0.363003 11.00000 0.02278 0.01861 = 0.01851 -0.00169 0.01659 -0.00126 AFIX 43 H18 2 0.204678 0.438565 0.392398 11.00000 -1.20000 AFIX 0 C19 1 -0.001035 0.370733 0.237604 11.00000 0.02291 0.01624 = 0.02048 -0.00040 0.01787 -0.00010 C20 1 -0.163048 0.408596 0.116577 11.00000 0.02254 0.02104 = 0.01886 0.00017 0.01714 0.00057 C21 1 -0.351158 0.374902 -0.003413 11.00000 0.02458 0.02018 = 0.02107 -0.00099 0.01820 -0.00134 AFIX 43 H21 2 -0.371304 0.327552 -0.005650 11.00000 -1.20000 AFIX 0 C22 1 -0.508747 0.410970 -0.119537 11.00000 0.02370 0.02848 = 0.01830 -0.00117 0.01585 -0.00208 AFIX 43 H22 2 -0.633979 0.388508 -0.199392 11.00000 -1.20000 AFIX 0 C23 1 -0.473547 0.481040 -0.112586 11.00000 0.02773 0.02745 = 0.02074 0.00743 0.01924 0.00626 C24 1 -0.285287 0.515964 0.004321 11.00000 0.03513 0.01963 = 0.02823 0.00236 0.02518 0.00115 AFIX 43 H24 2 -0.263574 0.563011 0.005517 11.00000 -1.20000 AFIX 0 C25 1 -0.129565 0.479568 0.119670 11.00000 0.02826 0.02216 = 0.02011 -0.00175 0.01874 -0.00144 AFIX 43 H25 2 -0.002889 0.502299 0.199084 11.00000 -1.20000 AFIX 0 B1 3 0.585769 0.349821 0.684823 11.00000 0.02457 0.01735 = 0.01645 -0.00063 0.01528 -0.00068 HKLF 4 REM iapp033_a.res in P2(1)/c REM R1 = 0.0350 for 3647 Fo > 4sig(Fo) and 0.0386 for all 4041 data REM 307 parameters refined using 0 restraints END WGHT 0.0520 0.6216 REM Highest difference peak 0.336, deepest hole -0.191, 1-sigma level 0.045 Q1 1 0.9543 0.2767 0.9570 11.00000 0.05 0.34 Q2 1 -0.0811 0.3911 0.1814 11.00000 0.05 0.33 Q3 1 0.9515 0.3410 0.9581 11.00000 0.05 0.31 Q4 1 1.2902 0.3425 1.1994 11.00000 0.05 0.30 Q5 1 0.6401 0.2107 0.7222 11.00000 0.05 0.29 Q6 1 0.2250 0.3065 0.3972 11.00000 0.05 0.29 Q7 1 0.1657 0.2409 0.3718 11.00000 0.05 0.29 Q8 1 -0.2615 0.3929 0.0598 11.00000 0.05 0.28 Q9 1 0.5048 0.3294 0.6171 11.00000 0.05 0.28 Q10 1 0.3437 0.2229 0.4885 11.00000 0.05 0.27 Q11 1 1.4584 0.3323 1.3210 11.00000 0.05 0.26 Q12 1 0.8007 0.2044 0.8410 11.00000 0.05 0.26 Q13 1 0.2466 0.3648 0.4185 11.00000 0.05 0.26 Q14 1 0.9613 0.2171 0.9601 11.00000 0.05 0.26 Q15 1 -0.3427 0.4944 -0.0496 11.00000 0.05 0.26 Q16 1 0.4785 0.2151 0.6018 11.00000 0.05 0.25 Q17 1 0.8163 0.3082 0.8617 11.00000 0.05 0.25 Q18 1 0.4327 0.2734 0.5594 11.00000 0.05 0.24 Q19 1 -0.4721 0.4444 -0.1173 11.00000 0.05 0.23 Q20 1 1.4102 0.3863 1.2798 11.00000 0.05 0.23 ; _shelx_res_checksum 99094 _shelx_hkl_file ; 0 0 1 0.16 0.17 0 0 2 55.41 2.26 0 0 3 0.57 0.53 0 0 4 25.43 2.10 0 0 5 0.66 0.84 0 0 6 3.19 1.10 0 0 7 -0.81 0.89 0 0 8 969.45 20.19 0 0 8 974.61 28.18 0 0 8 946.43 20.24 0 0 8 966.44 19.23 0 0 8 967.73 19.47 0 0 9 0.20 0.49 0 0 9 1.47 1.41 0 0 9 0.59 0.78 0 0 9 -0.13 0.69 0 0 9 0.09 0.48 0 0 10 107.09 4.24 0 0 10 103.36 4.11 0 0 10 104.24 3.67 0 0 10 99.27 3.61 0 0 11 0.87 0.41 0 0 11 1.09 0.62 0 0 12 22.58 1.29 0 -1 0 0.08 0.11 0 1 1 28.17 1.42 0 1 1 27.79 1.29 0 -1 1 28.41 1.34 0 1 2 4.46 0.65 0 1 2 4.58 0.91 0 -1 2 4.87 0.85 0 -1 3 517.22 12.29 0 1 3 524.02 11.63 0 -1 4 422.01 11.36 0 1 4 428.36 10.81 0 -1 5 41.26 3.17 0 1 5 40.38 2.88 0 1 6 14.27 1.91 0 -1 6 12.96 2.09 0 1 6 11.46 2.12 0 1 7 19.91 3.12 0 1 8 242.49 7.09 0 -1 8 245.61 6.58 0 -1 8 263.52 7.28 0 1 8 251.80 12.09 0 -1 8 247.98 12.36 0 1 8 250.66 6.61 0 -1 8 245.27 7.14 0 -1 8 249.07 6.50 0 1 8 249.43 6.34 0 1 8 254.02 7.30 0 1 9 459.98 11.24 0 1 9 450.70 11.39 0 -1 9 471.58 10.52 0 -1 9 459.50 10.54 0 -1 9 465.03 11.38 0 1 9 457.12 10.58 0 -1 9 466.47 11.30 0 -1 9 435.77 17.86 0 1 9 441.36 17.48 0 -1 10 33.48 2.24 0 1 10 34.08 2.22 0 -1 10 35.83 2.28 0 -1 10 34.87 1.97 0 1 10 37.88 2.44 0 1 10 35.10 1.91 0 1 11 0.96 0.70 0 1 11 0.92 0.40 0 -1 11 0.87 0.59 0 -1 11 -0.67 0.45 0 -1 12 0.30 0.21 0 -1 12 0.05 0.33 0 1 12 0.38 0.47 0 -2 0 4530.35 80.49 0 2 1 673.13 13.49 0 -2 1 671.68 13.56 0 2 1 652.83 12.89 0 -2 2 248.76 6.86 0 2 2 254.60 7.17 0 2 2 254.32 6.68 0 2 3 4.59 0.97 0 2 3 5.29 1.19 0 -2 3 5.28 1.06 0 2 3 4.64 0.77 0 2 4 1.01 0.57 0 2 4 -0.32 0.90 0 -2 4 -0.12 0.74 0 2 5 201.17 8.29 0 2 5 190.57 6.66 0 -2 5 203.36 7.94 0 2 6 27.14 3.21 0 -2 6 26.30 2.96 0 2 7 656.92 20.18 0 -2 7 652.99 19.40 0 -2 8 134.85 4.29 0 2 8 127.52 8.32 0 2 8 131.12 4.72 0 -2 8 121.00 8.63 0 2 8 136.78 4.32 0 -2 8 139.68 4.89 0 -2 8 131.09 4.29 0 2 8 130.72 3.99 0 -2 8 120.24 4.50 0 2 8 131.43 4.87 0 -2 9 205.18 5.73 0 -2 9 188.79 11.32 0 -2 9 203.69 6.43 0 2 9 197.27 6.46 0 -2 9 206.53 6.21 0 2 9 189.92 10.54 0 2 9 200.52 5.75 0 2 9 198.06 6.23 0 -2 9 204.78 5.75 0 2 9 201.37 5.77 0 -2 10 56.43 2.91 0 -2 10 55.42 2.46 0 -2 10 53.71 2.73 0 2 10 57.79 3.03 0 2 10 55.48 2.85 0 2 10 55.83 2.39 0 -2 11 2.85 0.58 0 -2 11 2.30 0.69 0 2 11 2.43 0.45 0 -2 11 1.21 0.52 0 -2 12 9.83 0.77 0 -2 12 9.56 0.64 0 2 12 10.44 0.95 0 -3 0 0.00 0.35 0 3 1 1022.52 20.18 0 -3 1 1014.97 20.44 0 -3 2 665.36 14.96 0 3 2 660.69 14.14 0 3 2 678.77 15.17 0 3 3 74.21 3.55 0 -3 3 75.60 3.84 0 3 3 70.23 4.00 0 3 4 1112.89 22.48 0 3 4 1098.80 24.42 0 3 4 1092.27 25.56 0 -3 4 1096.24 24.75 0 3 5 32.66 3.09 0 3 5 35.50 2.44 0 -3 5 33.76 3.20 0 -3 6 129.32 7.10 0 3 6 133.14 7.17 0 3 7 6.50 1.90 0 -3 7 6.42 1.86 0 -3 8 14.38 1.29 0 -3 8 15.15 1.56 0 3 8 14.16 1.27 0 -3 8 15.08 1.44 0 -3 8 17.18 3.33 0 3 8 13.06 1.50 0 3 8 15.80 1.33 0 3 8 11.36 2.49 0 3 8 17.88 1.26 0 -3 8 19.76 1.45 0 3 8 14.02 1.45 0 3 9 26.54 2.15 0 3 9 29.82 2.10 0 3 9 28.83 1.77 0 -3 9 27.37 1.93 0 -3 9 29.62 1.84 0 3 9 30.63 1.90 0 -3 9 29.61 1.82 0 -3 9 27.44 2.11 0 3 10 3.51 0.95 0 -3 10 4.75 0.97 0 -3 10 3.80 0.70 0 3 10 4.49 0.67 0 -3 10 3.94 0.81 0 3 10 4.11 0.99 0 -3 11 3.67 0.70 0 3 11 3.97 0.91 0 -3 11 1.55 0.45 0 -3 11 2.80 0.63 0 -3 12 9.16 0.63 0 3 12 7.60 0.84 0 -4 0 91.71 3.43 0 -4 1 1517.16 30.15 0 4 1 1552.45 29.85 0 4 2 193.04 6.46 0 4 2 194.20 5.45 0 -4 2 191.18 6.50 0 4 3 2.95 0.82 0 4 3 2.54 1.10 0 -4 3 3.06 1.08 0 4 4 254.59 8.42 0 -4 4 247.60 9.08 0 4 4 252.66 9.54 0 4 4 265.79 7.09 0 4 5 742.15 18.92 0 -4 5 715.03 19.54 0 -4 6 611.92 18.23 0 4 6 574.01 17.20 0 4 7 8.42 1.99 0 -4 7 11.29 2.47 0 -4 8 0.37 0.54 0 4 8 0.68 0.52 0 4 8 0.68 0.77 0 -4 8 -0.19 0.54 0 4 8 0.54 0.48 0 -4 8 1.64 0.68 0 -4 8 0.82 0.66 0 4 8 0.84 0.61 0 -4 9 749.32 15.46 0 -4 9 699.38 15.53 0 -4 9 764.75 15.28 0 4 9 729.25 16.03 0 4 9 739.26 15.15 0 -4 9 705.89 16.26 0 4 9 737.90 16.53 0 -4 10 2.05 0.55 0 -4 10 0.98 0.69 0 -4 10 1.54 0.58 0 4 10 2.06 0.92 0 4 10 1.75 0.48 0 -4 11 0.40 0.55 0 4 11 0.01 0.68 0 -4 12 41.58 1.45 0 4 12 41.93 1.84 0 -5 0 0.25 0.65 0 -5 1 673.80 15.47 0 5 1 670.82 15.16 0 5 2 0.34 0.73 0 -5 2 2.33 0.93 0 5 3 3307.01 63.99 0 5 3 3304.12 61.38 0 -5 3 3280.07 63.66 0 5 4 249.86 8.26 0 5 4 277.08 7.21 0 -5 4 260.81 9.64 0 5 4 260.64 10.04 0 -5 5 1253.65 29.93 0 5 5 1251.63 28.02 0 -5 6 155.63 8.39 0 5 6 154.51 7.45 0 5 7 129.75 7.37 0 5 7 132.83 4.58 0 5 7 137.74 4.81 0 -5 7 133.63 4.17 0 -5 7 140.26 8.49 0 5 7 138.59 4.21 0 -5 8 2.23 0.62 0 5 8 1.77 0.63 0 5 8 1.48 0.45 0 5 8 1.97 0.89 0 5 8 2.75 1.71 0 -5 8 2.60 0.81 0 5 8 2.77 0.79 0 5 9 59.07 3.16 0 5 9 58.03 2.97 0 5 9 61.87 2.48 0 -5 9 56.17 2.60 0 5 10 42.92 1.75 0 5 10 41.22 2.51 0 -5 11 31.17 1.75 0 5 11 35.61 2.07 0 5 11 29.74 1.75 0 5 12 61.73 2.16 0 -5 12 52.43 1.69 0 6 0 16.73 1.66 0 6 1 1970.47 39.23 0 -6 1 2018.57 39.62 0 6 2 106.25 5.05 0 -6 2 104.27 5.07 0 -6 3 376.22 11.76 0 6 3 383.99 12.04 0 6 4 624.11 15.31 0 6 4 635.17 18.09 0 -6 4 615.35 17.39 0 6 5 218.96 8.09 0 6 5 200.94 9.82 0 -6 5 211.06 9.50 0 -6 6 306.49 12.71 0 6 6 321.10 11.16 0 6 7 29.02 3.31 0 6 7 30.51 1.73 0 6 7 25.16 1.50 0 -6 7 25.89 1.62 0 6 7 24.94 1.90 0 6 7 23.88 1.76 0 -6 7 21.55 3.48 0 6 8 36.62 4.00 0 6 8 39.60 2.50 0 6 8 37.88 2.30 0 6 8 36.25 1.84 0 -6 8 36.75 2.06 0 -6 8 32.73 2.24 0 6 9 0.24 0.69 0 -6 9 0.21 0.52 0 -6 9 0.99 0.58 0 -6 10 0.39 0.55 0 6 10 0.81 0.79 0 6 11 13.02 1.19 0 6 11 16.20 1.36 0 -6 12 122.90 3.06 0 6 12 149.71 3.64 0 7 0 2.54 0.83 0 -7 1 615.68 15.41 0 7 1 598.78 15.23 0 -7 2 762.55 18.94 0 7 2 765.23 18.98 0 7 3 0.33 0.92 0 -7 3 1.34 1.08 0 -7 4 255.11 10.33 0 7 4 273.75 11.03 0 -7 5 37.12 4.01 0 7 5 38.39 4.23 0 -7 6 13.91 2.69 0 7 7 287.90 6.94 0 7 7 304.03 8.09 0 -7 7 315.02 13.95 0 -7 7 304.89 7.39 0 7 7 303.51 7.90 0 7 8 39.11 1.82 0 7 8 39.69 2.39 0 -7 8 35.95 2.02 0 7 8 38.33 2.45 0 -7 9 120.19 4.03 0 7 9 124.03 4.61 0 -7 9 116.31 4.33 0 7 9 118.12 3.34 0 7 10 43.41 2.41 0 -7 10 37.77 2.09 0 7 11 36.58 1.90 0 7 11 28.17 1.72 0 7 12 70.47 2.19 0 8 0 20.91 2.15 0 -8 1 502.70 13.89 0 8 1 499.85 13.90 0 -8 2 24.83 2.75 0 8 2 25.77 2.84 0 -8 3 0.42 1.05 0 8 3 1.04 1.11 0 -8 4 1068.06 27.23 0 8 4 1083.47 28.08 0 -8 5 278.89 11.91 0 8 5 275.18 12.62 0 -8 6 328.33 14.03 0 -8 7 2.67 0.68 0 8 7 4.32 0.99 0 -8 7 5.71 2.41 0 8 8 267.82 7.40 0 -8 8 266.67 6.66 0 8 8 279.49 7.44 0 8 9 18.47 1.67 0 8 10 29.34 1.93 0 8 11 3.26 0.61 0 8 11 2.10 0.56 0 8 12 4.30 0.46 0 9 0 0.49 0.92 0 9 1 881.57 21.82 0 9 2 236.11 9.56 0 -9 2 234.09 9.35 0 9 3 426.99 14.90 0 -9 3 449.92 14.76 0 -9 4 0.74 1.12 0 9 4 1.44 1.26 0 9 5 150.15 9.38 0 -9 5 152.39 8.84 0 -9 6 0.23 0.39 0 -9 6 0.60 1.02 0 9 7 122.10 4.65 0 9 7 126.55 4.47 0 -9 7 126.88 4.02 0 -9 7 133.89 9.15 0 -9 8 151.61 4.57 0 9 8 150.41 5.24 0 9 8 150.36 5.08 0 9 9 96.96 3.76 0 9 9 92.82 3.73 0 9 10 1.33 0.65 0 9 11 27.86 1.58 0 9 11 27.82 1.43 0 10 0 2874.36 57.18 0 10 1 228.41 9.39 0 10 -1 245.57 8.86 0 -10 2 639.11 18.33 0 10 2 611.09 18.52 0 10 3 38.73 4.29 0 -10 3 42.05 4.18 0 -10 4 36.76 4.16 0 10 4 35.02 4.40 0 -10 5 41.09 4.66 0 10 5 39.40 5.05 0 10 6 30.30 2.16 0 -10 6 34.17 4.58 0 -10 6 33.12 1.77 0 10 6 32.71 2.23 0 -10 7 41.50 2.07 0 10 7 39.75 2.28 0 10 7 41.72 2.56 0 -10 8 18.25 1.38 0 10 8 16.97 1.52 0 10 8 15.58 1.59 0 10 9 211.08 6.21 0 10 9 214.75 6.04 0 10 10 4.48 0.90 0 10 10 3.05 0.65 0 10 11 5.62 0.75 0 10 11 5.93 0.60 0 11 0 -0.01 0.77 0 11 1 154.16 7.94 0 11 -1 169.10 7.50 0 11 2 114.41 7.21 0 11 3 519.96 18.28 0 -11 4 189.39 10.02 0 11 4 179.71 10.65 0 -11 5 65.12 6.12 0 11 5 65.38 6.75 0 11 5 59.48 3.02 0 11 5 60.59 3.08 0 11 6 973.48 20.81 0 -11 6 1004.89 19.32 0 11 6 924.84 31.06 0 11 6 959.09 20.73 0 11 7 0.14 0.74 0 11 7 0.76 0.66 0 -11 7 0.15 0.42 0 11 7 0.10 0.52 0 11 8 52.55 2.86 0 11 8 51.12 2.55 0 11 9 7.58 1.06 0 11 9 6.48 0.91 0 11 10 2.60 0.57 0 11 10 2.08 0.70 0 11 11 2.07 0.34 0 11 11 2.97 0.52 0 12 0 8.32 1.81 0 12 -1 102.10 5.97 0 12 1 101.46 6.63 0 12 2 473.12 16.95 0 12 -2 476.10 15.02 0 12 3 1.55 1.70 0 12 4 147.66 5.09 0 12 4 152.46 10.19 0 12 5 480.10 11.69 0 12 5 452.78 19.82 0 12 5 484.02 11.77 0 12 6 95.93 4.17 0 12 6 92.06 4.09 0 12 7 141.71 5.18 0 12 7 142.58 5.20 0 12 8 164.18 4.87 0 12 8 174.75 5.62 0 12 9 18.44 1.49 0 12 9 18.80 1.30 0 12 10 1.70 0.49 0 12 10 0.93 0.35 0 12 11 2.15 0.39 0 13 0 -0.29 1.03 0 13 1 74.71 5.94 0 13 -1 67.90 5.13 0 13 -2 295.88 11.50 0 13 2 286.29 13.17 0 13 3 26.67 1.98 0 13 -3 32.33 3.71 0 13 4 72.66 7.32 0 13 4 75.62 3.55 0 13 4 74.89 3.50 0 13 5 475.05 11.84 0 13 5 483.59 20.81 0 13 5 483.43 11.93 0 13 6 12.51 1.53 0 13 6 11.31 1.48 0 13 7 3.78 0.97 0 13 7 1.97 0.83 0 13 8 125.54 4.56 0 13 9 23.50 1.62 0 13 9 25.22 1.77 0 13 10 9.95 0.95 0 13 10 9.07 0.78 0 14 0 78.33 6.08 0 14 -1 46.88 4.60 0 14 1 49.15 5.11 0 14 -2 181.98 9.17 0 14 2 200.15 11.15 0 14 2 182.30 5.81 0 14 3 25.37 2.00 0 14 -3 24.40 3.40 0 14 3 24.03 4.09 0 14 3 23.21 1.91 0 14 4 165.39 5.80 0 14 4 163.52 11.31 0 14 4 172.02 5.87 0 14 5 32.00 2.38 0 14 5 34.60 2.48 0 14 6 30.02 2.28 0 14 6 29.85 2.24 0 14 7 29.98 2.18 0 14 7 28.61 2.15 0 14 8 5.44 0.95 0 14 8 5.84 0.92 0 14 9 1.62 0.63 0 14 9 2.23 0.68 0 14 10 0.83 0.40 0 15 0 0.73 1.19 0 15 1 24.32 1.89 0 15 1 22.42 3.67 0 15 -1 25.35 3.66 0 15 2 19.89 3.73 0 15 2 22.04 1.93 0 15 2 21.84 1.85 0 15 -2 18.14 3.07 0 15 3 41.62 5.49 0 15 3 43.72 2.71 0 15 -3 41.05 4.47 0 15 3 44.53 2.70 0 15 4 72.94 3.60 0 15 4 70.44 3.55 0 15 5 1022.27 21.60 0 15 5 997.62 21.53 0 15 6 18.76 1.84 0 15 6 15.56 1.69 0 15 7 22.49 1.87 0 15 7 21.27 1.79 0 15 8 0.78 0.63 0 15 8 -0.28 0.50 0 15 8 0.34 0.54 0 15 9 23.19 1.47 0 15 9 24.16 1.42 0 15 10 0.58 0.31 0 16 0 49.42 2.73 0 16 0 43.50 5.12 0 16 1 38.65 2.40 0 16 1 34.20 2.35 0 16 -1 38.19 4.60 0 16 1 32.78 4.62 0 16 2 62.99 3.19 0 16 -2 61.53 5.74 0 16 2 66.95 3.37 0 16 2 56.71 6.33 0 -16 3 975.04 21.33 0 16 3 986.38 20.97 0 16 3 996.01 21.10 0 -16 4 0.40 0.64 0 16 4 0.51 0.81 0 16 4 2.00 1.02 0 16 5 57.52 3.19 0 16 5 58.27 3.21 0 16 5 59.29 2.90 0 16 6 2.78 1.03 0 16 6 1.86 0.70 0 16 6 2.38 0.91 0 16 7 5.06 0.92 0 16 7 3.56 0.86 0 16 7 4.52 0.95 0 16 8 2.67 0.69 0 16 8 4.47 0.86 0 16 9 2.74 0.53 0 16 9 2.00 0.50 0 17 0 -0.67 0.74 0 17 1 113.41 4.35 0 17 1 109.60 4.46 0 17 2 82.77 3.88 0 17 2 90.95 3.91 0 17 3 135.94 5.09 0 17 3 137.04 5.19 0 -17 3 138.23 5.33 0 17 4 5.05 1.10 0 -17 4 6.70 1.19 0 17 4 4.86 1.17 0 17 5 0.01 0.78 0 17 5 -0.72 0.89 0 17 5 0.44 0.53 0 17 6 5.39 1.14 0 17 6 4.92 0.85 0 17 6 4.89 1.04 0 17 7 3.40 0.75 0 17 7 3.97 0.73 0 17 7 5.20 0.95 0 17 8 14.87 1.08 0 17 8 14.04 1.16 0 17 9 51.23 1.74 0 17 9 48.66 1.64 0 18 0 172.93 5.65 0 18 1 147.61 5.34 0 18 1 164.15 5.36 0 18 2 4.16 0.94 0 18 2 4.38 1.05 0 18 3 15.42 1.69 0 18 3 12.93 1.48 0 -18 3 16.58 1.76 0 -18 4 -0.51 0.66 0 18 4 1.33 0.85 0 18 4 -0.34 0.81 0 18 5 32.74 2.25 0 18 5 31.97 2.26 0 18 6 33.54 2.10 0 18 6 32.52 2.12 0 18 6 30.79 1.71 0 18 7 21.69 1.30 0 18 7 20.29 1.45 0 18 7 21.36 1.52 0 18 8 85.11 2.45 0 19 0 -0.51 0.75 0 19 1 183.39 5.67 0 19 1 159.76 5.56 0 -19 2 3.81 1.04 0 19 2 6.06 1.20 0 19 2 4.10 0.89 0 -19 3 3.17 0.93 0 19 3 2.46 0.91 0 19 3 2.70 0.93 0 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2 25.58 1.42 0 23 2 25.11 1.37 0 -23 -2 24.92 1.57 0 -23 -3 17.59 1.23 0 -24 0 96.95 2.94 0 -24 -1 15.49 1.07 0 -24 -2 26.73 1.31 -1 0 13 0.34 0.33 -1 0 13 -0.39 0.50 -1 0 12 76.48 3.33 -1 0 12 78.33 3.05 -1 0 12 78.41 3.02 -1 0 11 0.15 0.49 -1 0 11 -0.17 0.43 -1 0 11 -0.21 0.53 -1 0 11 -0.29 0.70 -1 0 10 193.36 5.82 -1 0 10 204.80 6.23 -1 0 10 201.96 5.67 -1 0 10 184.26 10.71 -1 0 10 202.60 6.28 -1 0 9 0.21 1.03 -1 0 9 0.11 0.46 -1 0 9 -0.46 0.47 -1 0 9 0.62 0.60 -1 0 9 0.79 0.67 -1 0 8 1016.26 27.14 -1 0 7 -0.03 0.66 -1 0 7 -0.47 1.11 -1 0 6 159.41 5.68 -1 0 5 -0.10 0.43 -1 0 4 297.13 7.06 -1 0 3 0.36 0.39 -1 0 3 0.70 0.49 1 0 -2 63.43 1.59 -1 0 2 65.23 1.67 -1 0 2 62.97 1.94 1 0 -1 -0.06 0.26 1 0 0 1021.97 19.58 1 0 1 -0.07 0.59 1 0 2 936.56 20.63 1 0 3 -0.01 0.73 1 0 4 309.73 10.75 1 0 5 0.48 0.85 1 0 6 4.91 0.98 1 0 6 5.53 0.82 1 0 6 4.46 1.66 1 0 7 0.52 0.71 1 0 7 0.15 0.45 1 0 7 0.63 0.65 1 0 7 1.69 1.49 1 0 8 345.33 8.34 1 0 8 339.50 9.15 1 0 8 354.49 9.46 1 0 9 0.20 0.66 1 0 9 0.69 0.64 1 0 10 31.03 1.75 1 0 11 0.13 0.26 -1 1 14 2.42 0.43 -1 1 13 33.73 1.49 -1 -1 13 33.30 1.72 -1 -1 13 34.78 1.60 -1 1 13 34.33 1.87 -1 1 12 1.91 0.82 -1 -1 12 0.50 0.61 -1 -1 12 1.36 0.52 -1 1 12 1.81 0.68 -1 -1 12 -0.52 0.63 -1 1 12 0.70 0.45 -1 -1 11 91.00 3.56 -1 1 11 92.76 4.01 -1 -1 11 91.08 3.83 -1 1 11 89.22 3.28 -1 -1 11 91.54 3.43 -1 -1 11 92.74 3.89 -1 1 11 90.02 3.55 -1 1 11 94.46 3.59 -1 1 11 95.38 3.89 -1 1 10 2881.82 54.49 -1 -1 10 2944.58 54.56 -1 1 10 2883.77 64.06 -1 -1 10 2891.36 54.08 -1 1 10 2891.96 54.65 -1 1 10 2936.91 53.94 -1 -1 10 2835.68 64.80 -1 1 10 2872.69 53.50 -1 -1 10 2974.05 53.76 -1 -1 10 2940.95 54.49 -1 1 9 1.32 1.34 -1 1 9 1.62 0.72 -1 -1 9 1.27 1.13 -1 -1 9 1.42 0.58 -1 1 9 0.69 0.40 -1 1 9 1.17 0.65 -1 -1 9 1.17 0.57 -1 -1 9 1.27 0.65 -1 1 8 490.85 16.39 -1 -1 8 493.47 16.77 -1 1 7 56.77 4.49 -1 -1 7 51.20 3.53 -1 1 6 9.04 1.62 -1 1 6 6.50 1.01 -1 -1 6 8.37 1.35 -1 1 5 227.79 5.89 -1 -1 5 227.67 6.79 -1 1 5 242.80 7.91 1 -1 -4 838.35 16.15 -1 1 4 873.22 16.28 -1 1 4 838.06 18.29 -1 -1 4 826.53 17.45 1 -1 -3 142.39 3.61 1 -1 -3 145.05 3.14 -1 -1 3 143.90 4.06 -1 1 3 140.01 4.27 1 -1 -2 900.10 17.27 -1 -1 2 912.49 17.05 -1 1 2 925.78 17.09 1 -1 -1 516.92 10.59 1 -1 0 47.79 2.34 1 1 0 46.36 1.90 1 -1 0 47.61 2.09 1 1 1 26.45 1.42 1 -1 1 24.29 1.96 1 1 2 49.73 3.01 1 -1 2 48.36 3.12 1 -1 3 102.42 5.20 1 1 3 94.03 4.77 1 1 4 1888.34 39.76 1 -1 4 1882.69 40.49 1 1 5 175.39 8.24 1 -1 5 163.69 8.27 1 1 5 181.82 9.05 1 -1 6 256.79 7.16 1 1 6 257.33 6.45 1 1 6 244.95 7.14 1 1 6 248.00 11.60 1 1 6 239.59 7.01 1 -1 6 253.92 6.38 1 -1 7 331.02 8.88 1 1 7 297.99 13.65 1 -1 7 323.38 7.82 1 1 7 313.97 7.85 1 -1 7 313.76 14.45 1 -1 7 332.59 8.82 1 1 7 326.67 8.70 1 1 7 316.95 8.80 1 1 8 93.70 4.17 1 -1 8 100.35 4.13 1 1 8 100.27 3.46 1 1 8 94.65 4.01 1 -1 8 101.85 4.21 1 -1 9 42.50 2.42 1 1 9 47.91 2.71 1 1 9 46.54 2.56 1 -1 9 45.68 2.58 1 -1 10 22.89 1.43 1 -1 10 25.46 1.65 1 1 10 24.74 1.65 1 1 11 2.25 0.45 -1 2 14 22.74 1.11 -1 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27.97 2.00 -2 10 8 25.56 2.03 -2 10 7 48.10 5.44 -2 10 6 11.29 2.72 2 10 -5 25.19 2.39 -2 10 5 20.09 3.00 2 10 -4 357.08 10.78 -2 10 4 358.28 12.71 2 10 -3 15.76 2.07 -2 10 3 17.99 2.46 2 -10 -3 14.80 2.11 2 10 -2 295.33 10.51 2 -10 -2 294.04 10.68 2 -10 -1 135.71 7.30 2 10 -1 127.28 6.91 2 -10 0 4.41 1.61 2 10 0 3.87 1.42 2 10 1 4.20 1.66 2 -10 1 5.56 1.91 2 -10 2 2.42 1.60 2 -10 3 289.62 14.13 2 10 3 278.75 7.42 2 10 4 538.53 12.38 2 10 5 317.00 8.29 2 10 6 82.99 3.31 2 10 6 83.69 3.51 2 10 7 5.24 0.78 2 -10 7 5.89 0.73 2 10 7 4.88 0.75 2 10 8 9.41 0.89 2 10 8 10.42 0.78 -2 11 14 0.98 0.32 -2 11 13 7.70 0.71 -2 11 13 8.52 1.03 -2 11 12 23.80 1.46 -2 11 12 24.78 1.84 -2 -11 12 23.65 1.43 -2 -11 11 1.56 0.58 -2 11 11 -0.01 0.53 -2 11 11 1.08 0.71 -2 11 11 1.42 0.72 -2 11 10 68.64 3.36 -2 11 10 61.32 3.36 -2 11 10 74.29 3.56 -2 -11 10 68.31 2.77 -2 11 9 37.69 2.45 -2 11 9 30.05 5.03 -2 11 9 34.71 2.55 -2 -11 9 36.53 1.95 -2 11 8 37.51 2.43 -2 11 8 36.10 2.52 -2 11 7 32.17 4.71 -2 11 6 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36.42 1.75 10 11 -14 39.70 1.84 10 -11 -13 25.54 1.50 10 11 -13 28.51 1.48 10 -11 -12 5.20 0.72 10 11 -12 4.81 0.61 10 -11 -11 41.08 1.80 10 -11 -10 0.12 0.22 -10 12 19 6.73 0.53 -10 -12 19 7.46 0.62 -10 12 18 0.64 0.31 -10 -12 18 1.33 0.43 -10 12 17 25.52 1.27 -10 -12 17 28.81 1.57 10 12 -17 28.11 1.33 -10 -12 16 26.36 1.58 10 12 -16 27.59 1.44 10 12 -15 0.97 0.44 10 -12 -14 65.83 2.24 10 12 -14 77.74 2.54 10 -12 -13 2.02 0.50 10 12 -13 2.07 0.49 10 -12 -12 15.64 1.04 10 12 -12 16.24 0.95 10 -12 -11 5.27 0.55 -10 -13 18 71.63 2.17 -10 -13 17 105.59 3.05 10 13 -17 103.93 2.72 -10 -13 16 38.07 1.75 10 13 -16 39.85 1.60 -10 -13 15 10.72 0.92 10 13 -15 11.29 0.86 10 13 -14 1.56 0.46 10 13 -13 34.44 1.43 -10 -14 16 5.82 0.59 -10 -14 15 51.92 1.88 10 14 -15 55.85 1.81 -10 -14 14 3.12 0.46 10 14 -14 4.33 0.49 -11 0 21 -0.04 0.34 -11 0 20 45.53 2.05 -11 0 19 0.48 0.51 -11 0 18 -0.67 0.57 -11 0 17 0.19 0.59 -11 0 16 163.81 5.00 -11 0 15 -0.47 0.57 -11 0 14 178.10 5.07 11 0 -14 174.56 4.90 -11 0 13 -0.27 0.47 11 0 -13 -0.02 0.39 -11 0 12 19.18 1.23 11 0 -12 20.67 1.32 -11 0 11 -0.03 0.27 -11 1 21 76.32 2.34 -11 -1 21 73.33 2.46 -11 -1 20 15.63 1.15 -11 1 20 14.09 1.14 -11 -1 19 16.12 1.26 -11 1 19 14.12 1.24 -11 -1 18 22.77 1.57 -11 1 18 21.38 1.60 -11 -1 17 -0.41 0.52 -11 1 17 -0.16 0.59 -11 -1 16 16.70 1.40 -11 1 16 15.68 1.41 -11 -1 15 48.26 2.35 -11 1 15 47.87 2.40 -11 -1 14 18.30 1.40 -11 1 14 19.93 1.48 11 -1 -14 19.00 1.36 -11 -1 13 62.47 2.48 -11 1 13 65.60 2.59 11 -1 -13 64.67 2.59 -11 -1 12 1.06 0.43 -11 1 12 0.80 0.42 11 -1 -12 1.24 0.47 -11 -1 11 0.34 0.26 -11 1 11 0.24 0.31 -11 -2 22 63.22 1.88 -11 2 21 2.61 0.39 -11 -2 21 3.97 0.59 -11 -2 20 85.98 2.84 -11 2 20 76.74 2.83 -11 -2 19 40.60 1.97 -11 2 19 40.65 2.05 -11 -2 18 1.20 0.46 -11 2 18 1.34 0.59 -11 -2 17 9.33 1.04 -11 2 17 10.02 1.17 -11 -2 16 20.61 1.52 -11 2 16 20.66 1.59 -11 -2 15 251.30 6.48 -11 2 15 251.59 6.67 -11 -2 14 35.11 1.86 -11 2 14 38.20 2.04 11 -2 -14 33.18 1.80 -11 -2 13 0.92 0.45 -11 2 13 0.30 0.42 11 -2 -13 0.23 0.44 -11 -2 12 8.41 0.78 -11 2 12 9.44 0.89 11 -2 -12 9.55 0.91 -11 2 11 25.40 1.24 11 -2 -11 27.19 1.32 -11 -3 22 1.26 0.29 -11 -3 21 2.37 0.46 -11 -3 20 45.44 1.89 -11 3 20 48.55 2.07 -11 -3 19 2.61 0.57 -11 3 19 1.99 0.58 -11 -3 18 30.12 1.70 -11 3 18 32.09 1.88 -11 -3 17 13.21 1.17 -11 3 17 13.86 1.27 -11 -3 16 1.21 0.50 -11 3 16 1.41 0.60 -11 -3 15 84.16 3.06 -11 3 15 89.77 3.35 -11 -3 14 1.26 0.52 -11 3 14 3.00 0.74 11 -3 -14 1.77 0.55 -11 -3 13 0.57 0.37 -11 3 13 0.67 0.51 11 -3 -13 1.00 0.52 -11 -3 12 -0.03 0.29 -11 3 12 0.00 0.38 11 -3 -12 0.66 0.46 -11 3 11 22.22 1.13 11 -3 -11 25.66 1.24 -11 -4 21 12.76 0.93 -11 4 20 46.20 1.97 -11 -4 19 11.88 0.93 -11 4 19 11.77 1.07 -11 -4 18 -0.13 0.35 -11 4 18 0.97 0.54 -11 -4 17 1.42 0.47 -11 4 17 1.72 0.62 -11 -4 16 19.86 1.33 -11 4 16 21.15 1.55 -11 -4 15 6.05 0.78 -11 4 15 6.93 0.98 -11 -4 14 26.98 1.45 -11 4 14 27.62 1.69 11 -4 -14 29.39 1.61 -11 -4 13 -0.11 0.32 -11 4 13 -0.14 0.41 11 -4 -13 0.20 0.38 -11 4 12 9.49 0.84 11 -4 -12 8.25 0.81 -11 4 11 -0.26 0.23 11 -4 -11 0.32 0.28 -11 -5 21 0.61 0.31 -11 5 20 21.19 1.22 -11 -5 19 21.22 1.13 -11 5 19 20.21 1.30 -11 -5 18 -0.23 0.32 -11 5 18 0.41 0.49 -11 -5 17 5.87 0.67 -11 5 17 5.62 0.83 -11 5 16 10.73 1.11 -11 -5 16 9.22 0.84 -11 -5 15 60.66 2.21 -11 5 15 66.19 2.65 -11 -5 14 0.37 0.34 -11 5 14 0.04 0.46 11 -5 -14 -0.08 0.40 11 5 -14 0.15 0.34 -11 5 13 0.08 0.42 11 -5 -13 0.40 0.39 -11 5 12 1.33 0.43 11 -5 -12 1.58 0.42 -11 -6 21 7.87 0.65 -11 -6 20 9.89 0.84 -11 -6 19 7.94 0.73 -11 6 19 8.13 0.79 -11 6 18 0.22 0.37 -11 -6 18 0.77 0.40 -11 6 17 1.20 0.52 -11 6 16 33.78 1.79 -11 6 15 32.01 1.72 -11 6 14 1.74 0.54 11 -6 -14 2.03 0.51 11 6 -14 2.24 0.47 -11 6 13 4.25 0.63 11 -6 -13 2.95 0.53 -11 6 12 25.40 1.21 11 -6 -12 26.57 1.28 -11 -7 20 73.60 2.29 -11 7 19 3.84 0.52 -11 -7 19 3.64 0.50 -11 -7 18 6.97 0.70 -11 7 18 10.19 0.85 -11 7 17 1.91 0.51 -11 -7 17 1.56 0.47 -11 7 16 46.28 1.97 -11 7 15 14.68 1.08 11 7 -15 15.50 1.05 -11 7 14 5.10 0.64 11 -7 -14 4.59 0.62 11 7 -14 4.87 0.57 -11 7 13 0.82 0.36 11 -7 -13 1.16 0.38 -11 -8 20 0.65 0.27 -11 -8 19 1.98 0.40 -11 -8 19 1.36 0.35 -11 -8 18 51.57 1.91 -11 8 18 55.50 1.86 -11 -8 17 10.80 0.85 -11 8 17 9.56 0.80 -11 -8 16 14.49 0.95 11 8 -16 16.86 1.10 -11 8 16 14.81 1.00 -11 8 15 4.14 0.59 11 8 -15 5.74 0.64 -11 8 14 16.22 0.95 11 -8 -14 16.77 0.99 11 8 -14 17.49 0.94 11 -8 -13 52.11 1.80 11 9 -19 2.77 0.43 -11 -9 18 10.45 0.68 -11 -9 18 10.62 0.78 11 9 -18 11.75 0.88 -11 9 17 2.61 0.39 -11 -9 17 1.97 0.44 -11 9 16 2.23 0.37 -11 -9 16 2.18 0.41 11 9 -16 2.49 0.50 11 9 -15 12.21 0.85 11 9 -14 32.62 1.25 11 10 -18 4.74 0.52 -11 -10 17 22.22 1.07 11 10 -17 26.21 1.23 11 10 -16 49.86 1.78 11 10 -15 40.97 1.50 11 11 -17 18.81 0.92 11 11 -16 25.65 1.11 -12 0 20 3.14 0.46 -12 0 19 -0.42 0.34 -12 0 18 10.77 0.83 -12 0 17 0.19 0.35 -12 0 16 89.99 2.62 -12 0 15 0.16 0.22 -12 -1 20 1.10 0.31 -12 1 20 2.29 0.41 -12 -1 19 -0.96 0.40 -12 1 19 -0.31 0.34 -12 -1 18 1.58 0.40 -12 1 18 3.35 0.55 -12 1 17 99.28 2.90 -12 -1 17 97.60 2.79 -12 -1 16 656.75 12.84 -12 1 16 682.31 13.03 -12 1 15 5.23 0.50 -12 -2 20 -0.29 0.27 -12 2 20 -0.42 0.30 -12 -2 19 6.97 0.58 -12 2 19 8.82 0.74 -12 -2 18 -0.26 0.28 -12 2 18 1.24 0.42 -12 2 17 8.47 0.77 -12 -2 17 6.62 0.61 -12 2 16 83.74 2.51 -12 2 15 -0.14 0.22 -12 3 20 14.20 0.84 -12 3 19 9.76 0.77 -12 3 18 25.85 1.27 -12 3 17 232.64 5.34 -12 3 16 235.03 5.26 -12 4 20 15.54 0.83 -12 4 19 6.56 0.60 -12 4 18 21.71 1.12 -12 4 17 28.46 1.29 -12 4 16 3.69 0.47 -12 5 19 30.49 1.20 -12 5 18 13.25 0.80 -12 5 17 5.52 0.52 0 0 0 0.00 0.00 TITL IAPP033 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 9.822279 19.322922 17.896370 90.0000 144.9701 90.0000 ZERR 6.00 0.000606 0.000225 0.001074 0.0000 0.0140 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H B N O F UNIT 150.00 78.00 6.00 12.00 12.00 24.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59451 _shelx_shelxl_version_number 2014/7 _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 1.401 _oxdiff_exptl_absorpt_empirical_full_min 0.404 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 F1 F 0.73443(15) 0.39447(4) 0.71265(7) 0.0325(2) Uani 1 1 d . F2 F 0.44387(15) 0.38843(4) 0.66906(7) 0.0311(2) Uani 1 1 d . F3 F 1.91858(15) 0.42805(4) 1.64052(7) 0.0320(2) Uani 1 1 d . F4 F -0.62822(16) 0.51745(5) -0.22479(8) 0.0363(2) Uani 1 1 d . O1 O 1.18157(15) 0.25655(5) 1.12146(8) 0.02077(19) Uani 1 1 d . O2 O -0.01457(15) 0.29887(4) 0.22728(8) 0.01981(18) Uani 1 1 d . N1 N 0.73398(18) 0.29619(5) 0.79523(10) 0.0195(2) Uani 1 1 d . N2 N 0.42926(18) 0.30770(5) 0.55985(10) 0.0188(2) Uani 1 1 d . C1 C 0.7259(2) 0.22418(6) 0.78272(12) 0.0198(2) Uani 1 1 d . C2 C 0.5676(2) 0.19483(6) 0.66144(12) 0.0200(2) Uani 1 1 d . H2 H 0.5614 0.1469 0.6541 0.024 Uiso 1 1 calc R C3 C 0.4180(2) 0.23528(6) 0.55060(12) 0.0192(2) Uani 1 1 d . C4 C 0.8974(2) 0.19120(6) 0.90669(12) 0.0205(2) Uani 1 1 d . H4 H 0.9282 0.1442 0.9256 0.025 Uiso 1 1 calc R C5 C 1.0055(2) 0.24534(6) 0.99098(11) 0.0195(2) Uani 1 1 d . C6 C 0.9065(2) 0.30843(6) 0.92364(11) 0.0193(2) Uani 1 1 d . C7 C 1.0278(2) 0.36165(6) 1.01640(12) 0.0212(2) Uani 1 1 d . H7 H 1.0017 0.4091 1.0013 0.025 Uiso 1 1 calc R C8 C 1.1930(2) 0.32799(6) 1.13388(12) 0.0203(2) Uani 1 1 d . C9 C 1.3766(2) 0.35421(7) 1.26572(12) 0.0206(2) Uani 1 1 d . C10 C 1.5096(2) 0.30895(7) 1.36994(12) 0.0217(2) Uani 1 1 d . H10 H 1.4762 0.2618 1.3541 0.026 Uiso 1 1 calc R C11 C 1.6908(2) 0.33356(7) 1.49661(12) 0.0236(3) Uani 1 1 d . H11 H 1.7779 0.3037 1.5659 0.028 Uiso 1 1 calc R C12 C 1.7380(2) 0.40364(7) 1.51685(12) 0.0242(3) Uani 1 1 d . C13 C 1.6121(2) 0.45016(7) 1.41699(13) 0.0272(3) Uani 1 1 d . H13 H 1.6491 0.4971 1.4341 0.033 Uiso 1 1 calc R C14 C 1.4291(2) 0.42504(7) 1.29060(12) 0.0246(3) Uani 1 1 d . H14 H 1.3406 0.4555 1.2218 0.029 Uiso 1 1 calc R C15 C 0.2414(2) 0.21455(6) 0.41822(12) 0.0202(2) Uani 1 1 d . H15 H 0.1976 0.1699 0.3849 0.024 Uiso 1 1 calc R C16 C 0.1523(2) 0.27595(6) 0.35225(11) 0.0188(2) Uani 1 1 d . C17 C 0.2660(2) 0.33185(6) 0.43769(12) 0.0191(2) Uani 1 1 d . C18 C 0.1659(2) 0.39312(6) 0.36300(12) 0.0205(2) Uani 1 1 d . H18 H 0.2047 0.4386 0.3924 0.025 Uiso 1 1 calc R C19 C -0.0010(2) 0.37073(6) 0.23760(12) 0.0197(2) Uani 1 1 d . C20 C -0.1630(2) 0.40860(6) 0.11658(12) 0.0205(2) Uani 1 1 d . C21 C -0.3512(2) 0.37490(7) -0.00341(12) 0.0228(3) Uani 1 1 d . H21 H -0.3713 0.3276 -0.0056 0.027 Uiso 1 1 calc R C22 C -0.5087(2) 0.41097(7) -0.11954(12) 0.0257(3) Uani 1 1 d . H22 H -0.6340 0.3885 -0.1994 0.031 Uiso 1 1 calc R C23 C -0.4735(2) 0.48104(7) -0.11259(13) 0.0263(3) Uani 1 1 d . C24 C -0.2853(3) 0.51596(7) 0.00432(14) 0.0289(3) Uani 1 1 d . H24 H -0.2636 0.5630 0.0055 0.035 Uiso 1 1 calc R C25 C -0.1296(2) 0.47957(7) 0.11967(12) 0.0253(3) Uani 1 1 d . H25 H -0.0029 0.5023 0.1991 0.030 Uiso 1 1 calc R B1 B 0.5858(3) 0.34982(7) 0.68482(13) 0.0220(3) Uani 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0343(4) 0.0273(4) 0.0215(4) -0.0034(3) 0.0199(4) -0.0115(3) F2 0.0364(4) 0.0270(4) 0.0218(4) 0.0039(3) 0.0222(4) 0.0117(3) F3 0.0303(4) 0.0335(4) 0.0182(4) -0.0048(3) 0.0170(4) -0.0032(3) F4 0.0377(5) 0.0322(4) 0.0232(4) 0.0099(3) 0.0218(4) 0.0064(4) O1 0.0224(4) 0.0200(4) 0.0164(4) 0.0005(3) 0.0152(4) 0.0001(3) O2 0.0218(4) 0.0176(4) 0.0158(4) -0.0013(3) 0.0146(4) -0.0010(3) N1 0.0199(5) 0.0189(5) 0.0156(5) -0.0010(4) 0.0137(4) -0.0003(4) N2 0.0204(5) 0.0174(5) 0.0163(5) 0.0001(4) 0.0145(4) 0.0001(4) C1 0.0205(6) 0.0194(6) 0.0202(6) 0.0012(4) 0.0168(5) 0.0004(4) C2 0.0208(6) 0.0176(5) 0.0214(6) -0.0008(4) 0.0172(5) -0.0009(4) C3 0.0205(6) 0.0177(5) 0.0200(6) -0.0016(4) 0.0167(5) -0.0012(4) C4 0.0216(6) 0.0191(5) 0.0199(6) 0.0020(4) 0.0168(5) 0.0007(4) C5 0.0188(5) 0.0215(6) 0.0167(5) 0.0017(4) 0.0142(5) 0.0009(4) C6 0.0184(5) 0.0215(6) 0.0170(5) 0.0008(4) 0.0143(5) 0.0007(4) C7 0.0228(6) 0.0200(6) 0.0184(5) 0.0004(5) 0.0164(5) 0.0015(5) C8 0.0220(6) 0.0200(6) 0.0202(6) 0.0006(4) 0.0176(5) 0.0010(4) C9 0.0214(6) 0.0233(6) 0.0180(6) 0.0011(5) 0.0163(5) 0.0021(5) C10 0.0246(6) 0.0205(6) 0.0211(6) 0.0017(5) 0.0189(5) 0.0015(5) C11 0.0238(6) 0.0270(6) 0.0182(6) 0.0042(5) 0.0168(5) 0.0041(5) C12 0.0224(6) 0.0289(6) 0.0169(6) -0.0034(5) 0.0152(5) -0.0013(5) C13 0.0316(7) 0.0216(6) 0.0248(6) -0.0014(5) 0.0224(6) -0.0008(5) C14 0.0272(6) 0.0229(6) 0.0200(6) 0.0028(5) 0.0186(6) 0.0033(5) C15 0.0215(6) 0.0176(5) 0.0193(5) -0.0024(4) 0.0162(5) -0.0016(4) C16 0.0180(5) 0.0204(6) 0.0156(5) -0.0004(4) 0.0133(5) -0.0003(4) C17 0.0191(5) 0.0200(6) 0.0175(5) -0.0011(4) 0.0149(5) -0.0007(4) C18 0.0228(6) 0.0186(6) 0.0185(5) -0.0017(4) 0.0166(5) -0.0013(4) C19 0.0229(6) 0.0162(5) 0.0205(6) -0.0004(4) 0.0179(5) -0.0001(4) C20 0.0225(6) 0.0210(6) 0.0189(6) 0.0002(5) 0.0171(5) 0.0006(5) C21 0.0246(6) 0.0202(6) 0.0211(6) -0.0010(5) 0.0182(5) -0.0013(5) C22 0.0237(6) 0.0285(7) 0.0183(6) -0.0012(5) 0.0158(5) -0.0021(5) C23 0.0277(6) 0.0274(7) 0.0207(6) 0.0074(5) 0.0192(6) 0.0063(5) C24 0.0351(7) 0.0196(6) 0.0282(7) 0.0024(5) 0.0252(6) 0.0012(5) C25 0.0283(6) 0.0222(6) 0.0201(6) -0.0018(5) 0.0187(6) -0.0014(5) B1 0.0246(7) 0.0174(6) 0.0165(6) -0.0006(5) 0.0153(6) -0.0007(5) 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' F F 0.0727 0.0534 '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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 -5 -2 0.0217 -1 5 2 0.0137 5 1 -5 0.1026 -5 -1 5 0.0414 -3 0 7 0.1905 2 0 -5 0.2519 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C5 O1 C8 104.70(9) C16 O2 C19 104.40(9) C1 N1 B1 126.23(10) C6 N1 C1 105.85(10) C6 N1 B1 127.81(10) C3 N2 B1 125.72(10) C17 N2 C3 106.21(10) C17 N2 B1 127.92(10) N1 C1 C4 110.73(10) C2 C1 N1 120.03(11) C2 C1 C4 129.23(12) C1 C2 H2 119.2 C1 C2 C3 121.59(11) C3 C2 H2 119.2 N2 C3 C15 110.22(10) C2 C3 N2 120.24(11) C2 C3 C15 129.53(11) C1 C4 H4 128.2 C5 C4 C1 103.56(11) C5 C4 H4 128.2 O1 C5 C6 110.29(11) C4 C5 O1 139.16(11) C4 C5 C6 110.55(11) N1 C6 C5 109.31(11) N1 C6 C7 143.28(12) C5 C6 C7 107.40(11) C6 C7 H7 127.6 C8 C7 C6 104.86(11) C8 C7 H7 127.6 O1 C8 C9 115.93(10) C7 C8 O1 112.72(11) C7 C8 C9 131.33(12) C10 C9 C8 120.63(11) C10 C9 C14 119.20(11) C14 C9 C8 120.12(11) C9 C10 H10 119.6 C11 C10 C9 120.79(12) C11 C10 H10 119.6 C10 C11 H11 121.0 C12 C11 C10 118.09(12) C12 C11 H11 121.0 F3 C12 C11 118.63(11) F3 C12 C13 118.28(12) C11 C12 C13 123.08(12) C12 C13 H13 120.9 C12 C13 C14 118.26(12) C14 C13 H13 120.9 C9 C14 H14 119.7 C13 C14 C9 120.56(12) C13 C14 H14 119.7 C3 C15 H15 128.1 C16 C15 C3 103.72(10) C16 C15 H15 128.1 O2 C16 C17 110.59(10) C15 C16 O2 138.79(11) C15 C16 C17 110.62(11) N2 C17 C16 109.23(11) N2 C17 C18 143.41(11) C16 C17 C18 107.36(11) C17 C18 H18 127.6 C19 C18 C17 104.85(11) C19 C18 H18 127.6 O2 C19 C20 115.78(10) C18 C19 O2 112.79(10) C18 C19 C20 131.43(11) C21 C20 C19 120.80(11) C21 C20 C25 119.29(11) C25 C20 C19 119.91(11) C20 C21 H21 119.5 C22 C21 C20 121.10(12) C22 C21 H21 119.5 C21 C22 H22 121.1 C23 C22 C21 117.90(12) C23 C22 H22 121.1 F4 C23 C22 118.82(12) F4 C23 C24 118.39(12) C22 C23 C24 122.79(12) C23 C24 H24 120.6 C23 C24 C25 118.85(12) C25 C24 H24 120.6 C20 C25 H25 120.0 C24 C25 C20 120.03(12) C24 C25 H25 120.0 F1 B1 F2 108.90(11) F1 B1 N1 110.17(11) F1 B1 N2 110.66(10) F2 B1 N1 110.94(10) F2 B1 N2 110.14(11) N1 B1 N2 106.03(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance F1 B1 1.3905(17) F2 B1 1.3910(17) F3 C12 1.3556(15) F4 C23 1.3562(15) O1 C5 1.3700(15) O1 C8 1.3881(15) O2 C16 1.3715(15) O2 C19 1.3928(14) N1 C1 1.4012(16) N1 C6 1.3531(16) N1 B1 1.5448(16) N2 C3 1.4028(16) N2 C17 1.3519(16) N2 B1 1.5483(16) C1 C2 1.3868(17) C1 C4 1.4302(17) C2 H2 0.9300 C2 C3 1.3897(17) C3 C15 1.4326(17) C4 H4 0.9300 C4 C5 1.3690(18) C5 C6 1.4017(17) C6 C7 1.4120(17) C7 H7 0.9300 C7 C8 1.3745(17) C8 C9 1.4516(17) C9 C10 1.4000(17) C9 C14 1.4005(18) C10 H10 0.9300 C10 C11 1.3875(18) C11 H11 0.9300 C11 C12 1.3803(19) C12 C13 1.3826(19) C13 H13 0.9300 C13 C14 1.3872(19) C14 H14 0.9300 C15 H15 0.9300 C15 C16 1.3695(17) C16 C17 1.3982(16) C17 C18 1.4151(17) C18 H18 0.9300 C18 C19 1.3732(17) C19 C20 1.4540(17) C20 C21 1.3968(17) C20 C25 1.4008(18) C21 H21 0.9300 C21 C22 1.3901(18) C22 H22 0.9300 C22 C23 1.378(2) C23 C24 1.384(2) C24 H24 0.9300 C24 C25 1.3873(18) C25 H25 0.9300 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 F3 C12 C13 C14 179.23(12) F4 C23 C24 C25 178.33(12) O1 C5 C6 N1 179.74(10) O1 C5 C6 C7 0.60(14) O1 C8 C9 C10 -8.28(17) O1 C8 C9 C14 169.08(11) O2 C16 C17 N2 -179.97(9) O2 C16 C17 C18 0.07(14) O2 C19 C20 C21 12.99(17) O2 C19 C20 C25 -166.29(11) N1 C1 C2 C3 1.47(18) N1 C1 C4 C5 -0.35(13) N1 C6 C7 C8 -178.34(16) N2 C3 C15 C16 -0.03(13) N2 C17 C18 C19 179.90(16) C1 N1 C6 C5 -0.03(13) C1 N1 C6 C7 178.59(16) C1 N1 B1 F1 -119.69(13) C1 N1 B1 F2 119.65(13) C1 N1 B1 N2 0.08(16) C1 C2 C3 N2 2.00(18) C1 C2 C3 C15 -178.54(12) C1 C4 C5 O1 -179.59(14) C1 C4 C5 C6 0.33(13) C2 C1 C4 C5 178.66(12) C2 C3 C15 C16 -179.52(12) C3 N2 C17 C16 0.25(13) C3 N2 C17 C18 -179.80(16) C3 N2 B1 F1 123.00(12) C3 N2 B1 F2 -116.54(12) C3 N2 B1 N1 3.55(16) C3 C15 C16 O2 179.73(14) C3 C15 C16 C17 0.18(13) C4 C1 C2 C3 -177.46(12) C4 C5 C6 N1 -0.20(14) C4 C5 C6 C7 -179.34(10) C5 O1 C8 C7 1.48(13) C5 O1 C8 C9 -177.07(10) C5 C6 C7 C8 0.30(13) C6 N1 C1 C2 -178.88(11) C6 N1 C1 C4 0.24(14) C6 N1 B1 F1 55.93(16) C6 N1 B1 F2 -64.73(16) C6 N1 B1 N2 175.70(11) C6 C7 C8 O1 -1.11(14) C6 C7 C8 C9 177.15(12) C7 C8 C9 C10 173.50(13) C7 C8 C9 C14 -9.1(2) C8 O1 C5 C4 178.68(15) C8 O1 C5 C6 -1.23(13) C8 C9 C10 C11 177.75(11) C8 C9 C14 C13 -176.80(12) C9 C10 C11 C12 -0.96(19) C10 C9 C14 C13 0.59(19) C10 C11 C12 F3 -178.30(11) C10 C11 C12 C13 0.6(2) C11 C12 C13 C14 0.3(2) C12 C13 C14 C9 -0.9(2) C14 C9 C10 C11 0.37(18) C15 C16 C17 N2 -0.29(14) C15 C16 C17 C18 179.75(10) C16 O2 C19 C18 -0.15(13) C16 O2 C19 C20 -179.85(10) C16 C17 C18 C19 -0.15(13) C17 N2 C3 C2 179.41(11) C17 N2 C3 C15 -0.14(13) C17 N2 B1 F1 -62.14(16) C17 N2 B1 F2 58.31(16) C17 N2 B1 N1 178.41(11) C17 C18 C19 O2 0.19(14) C17 C18 C19 C20 179.83(12) C18 C19 C20 C21 -166.64(13) C18 C19 C20 C25 14.1(2) C19 O2 C16 C15 -179.50(15) C19 O2 C16 C17 0.04(13) C19 C20 C21 C22 179.05(11) C19 C20 C25 C24 -179.34(12) C20 C21 C22 C23 0.02(19) C21 C20 C25 C24 1.4(2) C21 C22 C23 F4 -178.62(11) C21 C22 C23 C24 2.0(2) C22 C23 C24 C25 -2.3(2) C23 C24 C25 C20 0.5(2) C25 C20 C21 C22 -1.66(19) B1 N1 C1 C2 -2.47(18) B1 N1 C1 C4 176.64(11) B1 N1 C6 C5 -176.35(11) B1 N1 C6 C7 2.3(3) B1 N2 C3 C2 -4.81(18) B1 N2 C3 C15 175.63(11) B1 N2 C17 C16 -175.40(11) B1 N2 C17 C18 4.5(3) loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0009 -4.9964 -1.5007 -0.0886 -0.4066 -0.1006 -1.0009 4.9964 1.5007 0.0886 0.4066 0.1006 4.9963 1.0000 -4.9936 0.7771 -0.3914 -0.0080 -4.9963 -1.0000 4.9936 -0.7771 0.3914 0.0080 -2.9981 -0.0024 6.9956 -0.2389 0.1002 0.5453 1.9987 0.0020 -5.4969 0.1172 -0.0304 -0.4753