#------------------------------------------------------------------------------ #$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $ #$Revision: 294359 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312600.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312600 loop_ _publ_author_name 'Zigelstein, Rachel' 'Lough, Alan J.' 'Bender, Timothy P.' _publ_section_title ; The influence of the axial group on the crystal structures of boron subphthalocyanines. ; _journal_coeditor_code DG3059 _journal_issue 10 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229624006934 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C24 H12 B Br N6' _chemical_formula_moiety 'C24 H12 B Br N6' _chemical_formula_sum 'C24 H12 B Br N6' _chemical_formula_weight 475.12 _chemical_name_systematic ; Bromido(subphthalocyaninato)boron ; _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.0010(6) _cell_length_b 15.0617(8) _cell_length_c 10.3879(5) _cell_measurement_reflns_used 9878 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.38 _cell_volume 1877.67(16) _computing_cell_refinement ; APEX4 (Bruker, 2021) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; APEX4 (Bruker, 2021) ; _computing_molecular_graphics ; PLATON (Spek, 2020) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2019 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CMOS PHOTON II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_unetI/netI 0.0147 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 23127 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.498 _diffrn_reflns_theta_min 2.382 _diffrn_source 'sealed tube with Bruker Triumph monochromator' _exptl_absorpt_coefficient_mu 2.217 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6878 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.681 _exptl_crystal_description Shard _exptl_crystal_F_000 952 _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.384 _refine_diff_density_min -0.257 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 151 _refine_ls_number_reflns 2243 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0211 _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^)+(0.0231P)^2^+1.4706P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.0569 _reflns_number_gt 1955 _reflns_number_total 2243 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dg3059.cif _cod_data_source_block d23119a_a _cod_database_code 2312600 _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_min 0.586 _shelx_estimated_absorpt_t_max 0.747 _shelx_hkl_file ; 0 0 -1 1.20 0.20 0 0 -1 0.70 0.20 0 0 1 1.90 0.20 0 0 2 781.92 23.20 0 0 3 1.00 0.70 0 0 3 1.20 0.70 0 0 3 0.00 0.70 0 0 -3 -0.10 0.70 0 0 -3 -0.40 0.60 0 0 -3 -0.20 0.70 0 0 4 3353.06 106.39 0 0 -4 3287.77 142.59 0 0 -4 3613.44 106.79 0 0 4 3650.63 143.79 0 0 -5 0.70 1.00 0 0 5 -0.20 1.00 0 0 5 -0.10 0.90 0 0 -5 -0.60 1.00 0 0 -5 0.70 0.90 0 0 6 1020.20 30.40 0 0 -6 1020.80 30.50 0 0 -6 963.00 30.40 0 0 6 1023.30 30.40 0 0 6 1024.50 30.50 0 0 -6 1036.90 30.40 0 0 7 -0.80 1.40 0 0 -7 -2.30 1.30 0 0 -7 -1.10 1.30 0 0 7 1.50 1.40 0 0 7 -0.30 1.40 0 0 -7 -1.30 1.30 0 0 8 864.31 26.00 0 0 8 865.21 26.10 0 0 -8 860.11 26.00 0 0 -8 832.02 26.00 0 0 -8 871.51 26.10 0 0 8 851.91 26.10 0 0 -9 0.10 1.80 0 0 -9 -3.10 1.80 0 0 9 1.40 2.00 0 0 9 -0.70 1.70 0 0 -10 126.89 5.30 0 0 -10 118.29 5.30 0 0 10 119.99 5.60 0 0 10 120.49 5.30 0 0 -11 -2.70 2.50 0 0 -11 2.80 2.50 0 0 11 1.80 2.40 0 0 -12 166.58 7.20 0 0 12 160.88 7.00 0 0 13 1.10 3.10 0 0 -13 3.90 3.20 -1 0 0 -0.20 0.50 -1 0 -1 138.09 4.10 1 0 1 138.79 4.10 1 0 1 136.59 4.10 1 0 1 134.19 4.10 -1 0 1 128.19 4.10 1 0 -1 135.19 4.10 -1 0 1 135.89 4.10 -1 0 -1 141.09 4.10 1 0 -1 140.39 4.20 1 0 2 358.16 10.30 -1 0 2 344.57 10.40 1 0 2 354.56 10.30 -1 0 -2 348.77 10.30 -1 0 2 349.77 10.40 -1 0 -2 339.37 10.30 -1 0 2 331.87 10.40 1 0 2 342.17 10.40 1 0 -2 338.87 10.40 -1 0 -2 347.37 10.40 1 0 3 3112.49 115.99 -1 0 3 3017.00 120.59 1 0 -3 3023.00 121.69 1 0 -3 2954.40 92.99 -1 0 -3 3097.69 115.09 -1 0 3 3007.10 92.69 -1 0 -3 3113.09 92.39 -1 0 -4 23.30 1.50 1 0 4 25.60 1.50 -1 0 4 25.70 1.50 1 0 -4 24.80 1.60 -1 0 4 25.80 1.50 -1 0 -4 23.10 1.40 1 0 4 24.80 1.50 1 0 4 24.40 1.40 -1 0 4 24.90 1.50 -1 0 -4 26.60 1.50 1 0 -4 27.20 1.50 -1 0 -5 18.30 1.30 1 0 -5 16.20 1.30 -1 0 5 21.50 1.50 1 0 -5 17.60 1.40 1 0 5 19.00 1.30 1 0 5 18.80 1.30 -1 0 -5 17.80 1.30 1 0 -5 15.80 1.20 -1 0 -5 19.90 1.40 1 0 -6 25.60 1.80 -1 0 -6 25.30 1.70 -1 0 6 30.50 2.10 -1 0 6 26.70 2.00 -1 0 -6 27.50 1.90 1 0 6 28.00 2.10 1 0 6 27.70 2.00 -1 0 -6 27.90 1.80 -1 0 6 25.40 1.90 1 0 -6 25.40 1.80 1 0 -6 30.40 1.90 1 0 6 28.60 2.00 1 0 7 106.79 4.10 -1 0 7 108.79 4.40 1 0 -7 102.69 4.20 1 0 7 116.09 4.30 1 0 7 101.89 5.10 -1 0 7 101.69 4.10 -1 0 -7 112.99 4.20 -1 0 -7 108.29 4.10 1 0 -7 108.89 4.10 -1 0 -7 107.09 4.20 -1 0 7 109.09 4.20 1 0 8 122.69 5.10 -1 0 8 137.89 5.10 -1 0 -8 121.69 4.90 1 0 8 135.19 4.90 -1 0 8 130.59 5.10 -1 0 -8 122.69 5.00 1 0 -8 117.39 5.10 1 0 -8 133.19 5.00 1 0 -8 130.69 5.10 -1 0 -8 132.59 4.90 -1 0 8 125.99 5.00 1 0 9 93.69 4.40 1 0 -9 97.79 4.50 -1 0 -9 87.19 4.40 -1 0 -9 101.59 4.40 1 0 9 102.19 4.40 -1 0 9 90.39 4.70 -1 0 9 106.99 4.60 1 0 -9 106.89 4.50 -1 0 10 151.78 6.20 1 0 -10 145.99 6.00 -1 0 10 144.69 5.80 1 0 -10 147.09 6.00 1 0 10 140.99 6.20 -1 0 10 136.39 6.20 1 0 10 144.99 5.80 -1 0 -10 152.38 5.90 -1 0 -10 147.99 6.00 1 0 11 4.10 2.40 -1 0 11 2.60 2.60 -1 0 -11 0.80 2.50 1 0 -11 -1.20 2.40 1 0 12 16.20 2.90 -1 0 12 17.40 3.00 -1 0 -12 17.80 3.10 1 0 13 0.70 3.20 -1 0 13 3.50 3.40 -1 0 -13 1.30 3.20 -2 0 0 6.70 0.30 -2 0 0 4.90 0.60 2 0 -1 12.00 0.70 -2 0 -1 11.20 0.80 2 0 1 11.80 0.80 -2 0 1 12.20 0.70 -2 0 -1 11.80 0.60 -2 0 1 11.30 0.70 2 0 2 106.99 3.60 -2 0 -2 109.69 3.60 -2 0 -2 109.79 3.40 2 0 2 107.69 3.40 2 0 -2 110.99 3.60 2 0 2 114.19 3.40 -2 0 2 116.99 3.60 -2 0 -2 114.29 3.40 2 0 -2 108.69 3.60 -2 0 2 109.39 3.50 2 0 -3 5186.88 151.48 2 0 3 4836.52 150.18 -2 0 3 5280.97 180.48 -2 0 -3 4902.81 171.08 -2 0 3 4990.40 151.28 2 0 3 5023.00 171.98 2 0 -3 4984.00 180.58 2 0 4 621.44 18.60 -2 0 4 587.64 18.60 -2 0 4 622.74 18.70 2 0 -4 630.34 18.70 2 0 4 614.14 18.50 2 0 -4 625.74 18.60 -2 0 -4 608.64 18.60 2 0 4 619.14 18.60 -2 0 -4 648.94 18.60 -2 0 -4 617.24 18.70 2 0 -5 562.64 17.20 -2 0 5 560.14 17.20 2 0 -5 579.44 17.20 2 0 5 564.24 17.10 -2 0 -5 551.64 17.10 -2 0 -5 571.24 17.10 -2 0 -5 576.94 17.20 2 0 5 572.64 17.00 2 0 -5 560.94 17.50 -2 0 5 548.35 17.10 -2 0 5 568.74 17.20 2 0 6 33.80 2.10 2 0 -6 35.60 2.30 -2 0 6 35.90 2.50 -2 0 6 31.30 2.30 2 0 -6 37.50 2.20 -2 0 -6 37.70 2.30 -2 0 -6 34.50 2.20 -2 0 6 38.50 2.30 2 0 6 36.10 2.00 2 0 6 37.00 2.30 2 0 7 58.39 2.90 2 0 7 61.89 3.10 -2 0 -7 67.39 3.10 2 0 -7 62.19 3.10 -2 0 7 64.09 3.30 -2 0 -7 57.49 2.90 -2 0 -7 63.29 3.10 -2 0 7 64.59 3.10 -2 0 7 64.89 3.20 2 0 7 60.79 2.80 2 0 -8 631.14 18.70 2 0 8 597.04 18.40 2 0 8 594.04 18.60 -2 0 -8 614.64 18.60 -2 0 -8 594.34 18.60 2 0 8 596.84 18.60 -2 0 8 590.44 18.80 -2 0 8 594.54 18.70 -2 0 8 632.14 18.70 -2 0 -8 599.54 18.50 2 0 -8 601.64 18.70 -2 0 9 454.35 14.30 2 0 9 471.55 14.00 2 0 -9 432.06 14.30 -2 0 9 435.26 14.30 -2 0 -9 443.96 14.30 -2 0 9 446.66 14.40 -2 0 -9 447.26 14.10 2 0 -9 453.35 14.30 -2 0 -10 237.28 8.50 2 0 -10 242.38 8.60 2 0 10 244.88 8.60 -2 0 10 227.58 8.40 -2 0 -10 247.38 8.60 2 0 10 241.78 8.20 -2 0 10 236.88 8.70 2 0 11 150.88 6.20 -2 0 11 153.38 6.70 -2 0 -11 151.98 6.20 -2 0 -11 152.68 6.40 2 0 12 140.99 6.30 -2 0 12 151.38 6.60 -2 0 -12 152.98 6.80 -2 0 13 143.69 7.40 2 0 13 139.39 6.70 -2 0 -13 158.28 7.30 -3 0 0 1.60 0.30 -3 0 0 1.90 0.70 -3 0 1 89.99 2.90 3 0 -1 94.69 2.90 -3 0 -1 90.79 2.80 -3 0 -1 90.29 3.10 3 0 1 90.49 2.80 3 0 1 90.09 3.10 -3 0 1 93.59 2.90 -3 0 -2 250.37 7.80 3 0 -2 252.77 7.70 -3 0 2 275.87 7.80 -3 0 2 256.47 7.80 -3 0 -2 250.87 7.60 -3 0 -2 255.87 7.60 -3 0 -2 237.78 7.70 3 0 2 253.97 7.80 3 0 -3 79.39 2.80 -3 0 -3 76.69 2.60 -3 0 3 78.29 2.80 -3 0 -3 80.29 2.90 -3 0 -3 81.49 2.60 -3 0 3 80.79 2.90 3 0 3 79.69 2.50 3 0 3 78.79 2.90 3 0 -4 7.70 1.10 -3 0 4 7.40 1.20 3 0 4 7.60 0.70 -3 0 4 5.70 1.10 -3 0 4 7.50 1.10 3 0 4 9.10 0.70 -3 0 -4 8.90 1.10 -3 0 -4 9.60 0.90 3 0 4 8.30 0.90 -3 0 -4 8.40 0.90 3 0 -4 8.80 1.10 -3 0 5 4.30 1.30 -3 0 -5 3.70 1.00 3 0 5 5.40 1.00 3 0 -5 1.80 1.10 -3 0 5 3.20 1.10 -3 0 -5 2.10 1.00 3 0 5 2.20 0.80 3 0 5 4.50 0.80 -3 0 -5 3.40 1.10 3 0 -5 2.70 1.20 3 0 5 0.90 1.10 -3 0 5 2.00 1.20 -3 0 6 87.29 3.60 -3 0 6 94.29 3.90 3 0 6 88.29 3.50 3 0 6 84.59 3.50 -3 0 -6 93.79 3.50 3 0 6 88.89 3.20 -3 0 6 86.69 3.60 3 0 -6 94.49 3.60 -3 0 -6 91.09 3.60 3 0 -6 88.69 3.60 -3 0 -6 87.79 3.50 -3 0 -7 152.88 5.20 -3 0 7 148.49 5.60 3 0 7 143.29 4.90 3 0 7 142.19 5.30 3 0 -7 145.59 5.40 3 0 7 145.49 5.10 -3 0 -7 146.79 5.40 -3 0 7 144.89 5.40 3 0 -7 137.39 5.60 -3 0 -7 149.29 5.20 -3 0 7 150.28 5.40 3 0 8 31.40 2.40 3 0 8 34.20 2.30 3 0 8 28.20 2.00 -3 0 -8 33.30 2.50 -3 0 8 27.40 2.50 3 0 -8 36.20 2.60 -3 0 8 32.80 2.40 -3 0 8 40.50 4.20 -3 0 -8 31.60 2.40 -3 0 -8 30.00 2.10 -3 0 -9 69.09 3.40 -3 0 9 62.39 4.00 -3 0 9 65.89 4.10 3 0 9 57.89 3.80 -3 0 9 68.59 4.30 3 0 9 59.69 3.30 -3 0 -9 65.39 3.80 3 0 10 2.80 2.40 -3 0 -10 4.80 2.20 3 0 10 2.30 1.90 -3 0 -10 2.70 2.00 -3 0 10 3.00 2.30 3 0 11 18.60 2.40 -3 0 -11 20.20 2.90 -3 0 11 19.10 2.90 -3 0 11 17.90 3.90 -3 0 -11 15.70 2.80 -3 0 12 -1.70 3.10 -3 0 -12 6.20 2.90 3 0 12 2.60 2.60 -3 0 13 1.10 3.30 -3 0 -13 5.50 3.30 3 0 13 1.30 2.90 -4 0 0 149.88 4.60 -4 0 0 151.58 4.90 -4 0 0 148.59 4.50 -4 0 1 926.51 27.00 -4 0 -1 932.51 27.20 4 0 -1 917.21 26.90 4 0 1 845.52 27.10 -4 0 1 908.51 26.90 -4 0 -1 912.41 26.80 -4 0 -1 918.71 26.80 -4 0 -2 261.47 8.10 -4 0 -2 254.37 7.70 -4 0 2 260.57 7.90 4 0 -2 257.67 7.90 -4 0 -2 258.27 7.70 -4 0 2 257.17 7.90 -4 0 -3 589.74 17.70 -4 0 3 583.74 17.90 -4 0 -3 591.64 17.80 -4 0 -3 626.54 18.10 -4 0 3 609.04 18.00 -4 0 -3 579.94 17.70 4 0 -4 48.30 2.20 -4 0 -4 43.70 1.90 -4 0 4 47.50 2.20 -4 0 4 46.40 2.40 4 0 4 48.20 2.30 4 0 4 47.30 1.60 -4 0 -4 43.80 1.90 4 0 -4 46.10 2.30 4 0 4 46.10 1.50 -4 0 4 50.39 2.20 -4 0 -4 52.29 2.40 -4 0 -5 1381.76 40.70 -4 0 5 1366.16 41.00 4 0 -5 1345.17 40.90 4 0 5 1322.17 40.70 -4 0 5 1295.17 41.10 4 0 5 1395.46 40.90 -4 0 5 1392.76 40.90 -4 0 -5 1400.26 40.70 -4 0 -5 1412.16 41.00 4 0 -5 1427.36 40.90 4 0 5 1362.06 40.50 4 0 5 1355.06 40.50 -4 0 -6 71.39 3.30 -4 0 -6 70.69 3.00 -4 0 6 71.09 3.20 4 0 6 76.39 3.30 4 0 6 73.29 2.70 -4 0 -6 75.29 3.00 4 0 -6 72.09 3.20 4 0 6 72.69 2.60 4 0 6 69.29 3.00 -4 0 6 72.09 3.30 4 0 -6 72.79 3.20 -4 0 6 70.19 3.40 4 0 -7 538.55 16.60 -4 0 7 535.55 16.80 -4 0 7 522.25 16.60 -4 0 7 572.74 16.60 4 0 7 519.35 16.60 -4 0 -7 517.45 16.40 -4 0 -7 531.65 16.60 4 0 7 532.05 16.40 -4 0 -7 535.45 16.40 4 0 -7 556.14 16.60 4 0 7 530.85 16.10 4 0 8 96.59 3.70 4 0 8 92.69 4.40 -4 0 8 103.69 4.80 4 0 8 97.79 3.70 -4 0 -8 97.39 3.90 -4 0 8 101.59 4.50 -4 0 -8 89.49 4.00 -4 0 8 95.79 4.30 -4 0 -8 100.79 4.40 4 0 9 227.18 7.40 -4 0 9 217.78 8.00 -4 0 9 219.58 8.10 4 0 9 229.08 7.30 -4 0 -9 233.98 7.70 -4 0 -9 217.08 7.90 4 0 9 207.98 7.90 -4 0 10 39.80 3.50 -4 0 -10 37.50 2.90 4 0 10 46.90 3.30 4 0 10 38.70 2.50 -4 0 10 36.90 3.30 -4 0 -10 39.90 3.10 -4 0 -11 444.06 14.50 -4 0 -11 461.35 14.70 -4 0 11 452.05 15.00 -4 0 11 454.75 14.70 4 0 11 424.06 14.00 -4 0 12 83.99 5.50 -4 0 -12 94.39 5.80 4 0 12 93.39 5.30 4 0 12 96.79 4.90 4 0 13 13.40 2.90 -4 0 13 15.30 4.00 -4 0 -13 18.20 3.70 -5 0 0 -0.60 1.00 -5 0 0 0.90 0.50 -5 0 0 -0.10 0.50 -5 0 1 103.49 3.40 -5 0 -1 105.39 3.20 -5 0 1 104.39 3.40 -5 0 -1 103.39 3.80 -5 0 -2 17.20 0.80 -5 0 2 18.80 1.30 5 0 -2 20.20 1.20 -5 0 -2 17.90 0.90 5 0 2 18.30 1.40 5 0 2 17.00 0.90 -5 0 2 16.30 1.30 -5 0 -2 17.00 1.40 -5 0 -3 12.30 0.80 -5 0 -3 12.20 0.90 -5 0 -3 11.00 1.30 -5 0 3 11.00 1.10 -5 0 -3 10.50 0.70 5 0 3 12.30 0.80 -5 0 3 9.00 1.10 5 0 3 11.80 1.30 5 0 -4 45.10 2.30 -5 0 4 50.29 2.50 5 0 4 46.70 1.90 -5 0 -4 45.10 1.90 5 0 4 44.50 2.40 -5 0 4 49.99 2.30 -5 0 -4 49.90 2.50 -5 0 4 49.20 2.60 -5 0 -5 2.20 1.30 -5 0 -5 -0.70 0.90 5 0 5 0.10 1.20 -5 0 5 0.40 1.50 -5 0 5 0.70 1.20 5 0 -5 -0.40 1.30 -5 0 5 1.40 1.30 -5 0 -5 -0.80 0.80 -5 0 -6 4.40 1.20 -5 0 6 5.00 1.80 5 0 6 4.30 0.50 5 0 6 1.60 1.60 -5 0 -6 3.80 1.10 -5 0 6 5.40 1.50 5 0 -6 4.90 1.50 -5 0 6 6.40 1.50 -5 0 7 4.60 1.90 -5 0 -7 1.80 1.50 -5 0 7 2.20 1.90 5 0 7 2.10 0.80 -5 0 -7 1.90 1.70 -5 0 7 3.30 1.70 -5 0 -7 4.20 1.40 5 0 7 2.60 0.80 5 0 7 2.00 1.60 5 0 7 3.80 1.80 5 0 -7 3.30 1.70 -5 0 8 24.80 2.70 -5 0 -8 28.80 2.10 5 0 8 23.30 2.70 -5 0 -8 30.90 2.60 -5 0 -8 23.30 2.10 5 0 8 24.20 1.80 -5 0 8 21.70 2.40 -5 0 8 24.80 2.50 -5 0 -9 -2.10 1.90 5 0 9 -0.30 2.30 -5 0 -9 -1.30 2.10 -5 0 9 -1.30 2.40 5 0 9 -1.20 1.20 -5 0 10 0.90 2.40 -5 0 -10 5.50 2.50 -5 0 10 4.10 3.00 -5 0 -10 5.70 2.10 5 0 10 3.10 1.60 5 0 10 1.60 1.50 -5 0 11 -4.30 2.70 5 0 11 0.20 1.90 -5 0 -11 -0.30 2.80 -5 0 -11 -1.30 2.40 -5 0 11 4.40 3.50 -5 0 12 9.50 3.30 -5 0 -12 6.70 3.70 5 0 12 8.80 3.40 6 0 0 2589.74 104.19 6 0 0 2622.74 79.99 -6 0 0 2624.64 79.09 -6 0 0 2550.74 104.99 -6 0 -1 461.85 14.30 -6 0 1 467.15 13.90 -6 0 1 465.95 13.90 -6 0 -1 449.95 13.80 -6 0 -1 461.55 13.80 -6 0 1 478.35 14.30 6 0 2 7.00 0.60 -6 0 -2 5.50 0.50 -6 0 2 3.60 0.90 -6 0 -2 5.60 0.50 6 0 2 6.10 1.30 -6 0 -2 3.70 1.20 -6 0 2 5.20 1.00 -6 0 -3 992.70 29.40 -6 0 -3 997.20 29.40 -6 0 -3 970.30 29.40 -6 0 -3 989.50 29.90 -6 0 3 1022.00 29.70 6 0 3 1013.90 29.90 -6 0 3 965.50 29.70 6 0 3 989.70 29.40 6 0 -4 645.64 19.50 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556.14 17.30 -8 -4 4 546.15 16.80 -8 -4 4 529.85 16.80 -8 4 -4 542.95 16.70 8 4 -5 21.00 2.20 -8 4 5 25.80 2.30 -8 -4 -5 23.40 1.50 -8 -4 -5 24.90 2.20 -8 4 5 23.50 2.30 -8 4 5 20.50 2.40 -8 4 -5 23.00 2.00 -8 -4 5 24.90 2.20 -8 4 -5 29.50 1.90 -8 -4 5 20.90 2.20 8 -4 -5 26.30 2.30 -8 4 -5 26.40 2.70 -8 4 6 215.78 7.90 -8 4 6 202.58 7.60 -8 -4 -6 226.48 7.50 -8 4 6 219.58 7.60 8 4 -6 222.78 7.50 -8 -4 -6 208.58 6.80 -8 4 -6 210.88 8.00 -8 -4 6 211.08 7.40 -8 -4 6 216.18 7.50 -8 4 -6 215.28 7.30 -8 -4 -7 81.19 4.10 -8 -4 -7 73.19 3.50 -8 4 7 82.69 4.90 -8 4 7 99.49 5.20 8 4 -7 88.49 4.30 -8 -4 7 81.29 4.30 -8 -4 7 83.29 4.30 -8 4 -7 82.79 3.80 -8 4 -7 87.99 4.90 -8 -4 -8 307.37 10.00 8 4 -8 301.37 10.30 -8 -4 -8 302.67 10.10 -8 4 8 286.67 10.40 -8 4 8 317.07 10.40 -8 4 -8 291.67 9.80 -8 -4 8 291.97 10.50 -8 4 -8 302.47 10.70 -8 -4 8 288.27 10.30 8 4 -9 -0.70 2.80 -8 4 9 0.50 3.00 -8 4 9 -2.10 3.20 -8 -4 -9 -0.30 2.30 -8 4 -9 0.00 3.20 -8 -4 9 2.30 3.00 8 4 9 2.20 2.40 -8 -4 9 0.70 2.60 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335.57 10.80 0 -10 8 292.27 11.40 0 10 -8 324.87 10.90 0 10 -8 318.67 11.20 0 -10 8 313.77 10.70 0 -10 9 -3.20 3.20 0 10 -9 1.50 2.90 0 -10 9 1.40 2.60 0 10 9 1.80 2.30 0 10 -9 -0.40 3.00 0 10 -10 184.28 8.50 0 10 -10 204.18 8.40 0 10 10 214.98 7.60 0 -10 10 189.88 8.00 0 10 11 1.20 2.80 0 -10 11 3.50 3.60 0 10 -11 6.10 4.30 -1 10 0 -0.30 1.40 -1 -10 0 0.10 1.40 1 -10 0 0.10 1.20 -1 10 0 0.60 1.20 1 10 0 -0.10 1.20 1 -10 0 -0.70 1.50 -1 -10 0 -1.40 1.40 1 10 0 0.60 1.50 1 -10 0 0.90 1.40 -1 10 0 -1.60 1.20 -1 -10 0 0.50 1.20 -1 -10 -1 115.09 4.40 -1 10 1 117.49 4.30 -1 -10 -1 128.49 4.50 -1 10 1 119.39 4.50 -1 -10 -1 121.29 4.20 1 10 -1 125.99 4.60 1 -10 1 122.79 4.60 -1 10 1 114.79 4.50 1 -10 1 112.09 4.50 1 10 -1 124.89 4.50 1 10 1 120.59 4.40 -1 10 -1 123.39 4.70 1 -10 -1 119.59 4.50 -1 10 -1 118.59 4.50 -1 -10 1 125.29 4.50 1 10 1 125.89 4.40 -1 -10 1 116.79 4.40 -1 10 -1 122.19 4.60 1 -10 -1 119.79 4.30 -1 -10 1 123.09 4.60 1 10 1 121.69 4.20 1 -10 -1 108.59 4.90 1 10 -2 1.60 1.40 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7.90 -2 12 3 151.68 5.70 2 -12 3 140.09 5.80 2 12 -3 134.49 5.70 -2 12 3 158.28 5.70 -2 -12 -3 134.09 5.50 -2 -12 -3 142.39 4.50 2 12 -3 146.29 5.90 2 -12 -3 139.69 4.90 -2 12 -3 139.29 5.70 -2 12 -3 145.79 5.90 -2 -12 3 147.59 6.00 2 12 3 141.89 5.30 -2 -12 3 140.49 5.80 2 12 -4 972.80 30.10 -2 12 4 960.10 29.70 -2 12 4 994.00 29.90 -2 12 4 980.50 29.30 2 -12 4 984.20 29.90 2 12 -4 969.80 29.80 2 12 4 955.90 29.60 -2 12 -4 986.00 30.10 2 12 4 1079.59 29.70 -2 12 -4 956.00 29.90 -2 -12 4 949.90 29.80 -2 12 5 97.59 4.70 2 -12 5 100.09 5.00 -2 12 5 100.49 3.30 -2 12 5 94.49 4.40 2 12 -5 95.59 5.30 2 12 -5 97.69 4.80 -2 -12 5 96.99 4.80 2 12 5 97.79 4.10 -2 12 -5 91.39 5.10 -2 12 -5 94.89 4.80 2 12 5 98.09 4.30 2 12 -6 25.10 3.20 2 12 -6 31.20 3.00 -2 12 6 24.50 2.70 2 -12 6 28.10 3.30 -2 12 6 19.30 2.80 -2 12 -6 31.80 3.40 2 12 6 22.30 2.10 -2 -12 6 20.60 2.90 -2 12 -6 27.60 3.10 2 12 6 27.20 2.50 2 -12 7 302.57 10.30 2 12 -7 313.27 10.50 2 -12 7 294.37 10.50 2 12 -7 301.57 10.80 -2 12 7 301.87 10.70 -2 12 7 281.27 10.30 2 12 7 295.37 9.60 -2 -12 7 295.67 10.50 -2 12 -7 304.57 10.80 -2 12 -7 296.37 10.40 2 12 7 272.57 10.10 -2 -12 7 288.87 10.30 -2 12 8 92.39 5.10 2 -12 8 91.09 5.60 2 12 -8 93.19 5.90 2 12 -8 99.29 5.70 -2 12 8 96.39 5.50 -2 12 -8 91.19 5.50 -2 -12 8 96.29 5.70 -2 12 -8 94.59 6.30 2 12 8 93.99 4.90 2 12 8 90.39 4.30 -2 -12 8 93.49 5.90 2 -12 9 167.28 7.90 -2 12 9 187.38 7.90 2 12 -9 192.28 8.40 -2 12 9 171.58 7.50 2 12 -9 186.98 8.10 2 12 9 186.98 6.70 -2 -12 9 167.68 9.10 -2 12 -9 192.98 8.50 2 12 9 192.38 7.50 -2 12 -9 178.88 8.00 -2 -12 9 189.48 7.80 -2 12 10 209.28 9.00 -2 12 10 193.58 8.30 2 12 -10 207.08 10.00 2 -12 10 211.28 8.80 2 12 -10 219.48 9.10 -2 12 -10 204.48 8.90 -2 12 -10 201.48 10.40 2 12 10 190.78 7.40 -2 -12 10 212.08 9.50 -3 12 0 -1.40 1.60 3 -12 0 -3.20 1.90 3 -12 0 -0.20 1.70 -3 12 0 1.10 1.70 3 12 0 1.40 1.60 -3 12 0 2.60 1.90 3 12 0 0.60 1.50 -3 -12 0 -1.90 1.60 -3 -12 0 -1.40 1.70 -3 -12 0 0.90 1.60 3 -12 1 119.79 5.10 3 -12 1 119.49 5.00 -3 -12 -1 124.49 4.60 -3 12 1 125.89 4.90 3 12 -1 122.29 4.80 -3 12 1 120.79 5.10 3 12 -1 123.59 5.00 -3 -12 -1 119.09 4.90 -3 12 1 131.79 5.10 3 -12 -1 124.79 4.90 -3 -12 1 130.19 5.00 -3 12 -1 120.49 5.10 3 -12 -1 130.39 5.10 -3 -12 1 119.69 5.00 -3 -12 1 119.89 5.00 -3 12 -1 127.69 5.20 3 12 1 132.29 4.90 -3 12 -1 123.59 5.00 -3 12 2 29.40 2.50 -3 -12 -2 26.00 2.00 -3 -12 -2 23.90 2.20 3 12 -2 24.80 2.50 3 -12 2 23.20 2.60 3 12 -2 24.90 2.20 -3 12 2 25.00 2.00 3 -12 2 26.60 2.60 -3 12 2 28.80 2.30 -3 -12 2 21.00 2.50 -3 12 -2 20.70 3.00 3 -12 -2 26.20 2.00 -3 12 -2 26.20 2.60 -3 -12 2 22.20 2.20 3 12 2 26.80 2.20 -3 12 -2 21.70 2.30 -3 -12 -3 1.70 1.80 -3 -12 -3 0.10 0.80 -3 12 3 2.10 1.40 -3 12 3 2.20 2.00 3 -12 3 1.10 2.20 -3 12 3 3.10 2.00 3 12 -3 1.60 2.10 3 12 -3 0.50 1.80 3 12 3 2.50 1.80 -3 -12 3 1.10 2.10 -3 12 -3 0.60 2.00 -3 -12 3 -2.70 2.40 -3 12 -3 -0.10 2.10 -3 12 4 27.60 2.50 -3 12 4 33.70 2.80 -3 -12 -4 32.10 2.90 3 -12 4 25.70 2.90 3 12 -4 26.90 2.60 -3 12 4 28.90 2.30 3 12 -4 34.00 3.10 -3 12 -4 40.20 3.00 -3 -12 4 29.30 2.70 -3 12 -4 27.70 3.00 3 12 4 28.50 2.40 -3 12 5 44.50 3.00 -3 12 5 43.50 3.20 -3 12 5 44.10 2.40 3 12 -5 47.10 3.70 3 12 -5 48.20 3.20 3 -12 5 44.50 3.40 -3 12 -5 48.20 3.70 3 12 5 50.69 3.40 -3 -12 5 47.70 3.20 -3 12 -5 40.70 3.20 3 12 -6 26.80 3.00 3 -12 6 28.70 3.30 -3 12 6 28.20 1.80 3 12 -6 31.40 3.40 -3 12 6 30.50 1.90 -3 12 6 28.60 3.00 -3 -12 6 29.80 3.10 -3 12 -6 28.10 3.10 -3 12 -6 24.20 3.40 3 12 6 27.70 2.60 -3 12 7 6.60 2.90 3 -12 7 9.80 2.80 3 12 -7 10.00 3.20 -3 12 7 10.50 0.80 3 12 -7 11.30 2.90 -3 12 7 12.20 2.50 -3 12 -7 14.80 3.00 3 12 7 11.10 1.60 -3 12 -7 8.60 3.30 -3 -12 7 9.30 3.10 -3 -12 7 7.40 2.70 3 12 7 8.80 2.50 -3 12 8 6.20 2.90 3 12 -8 6.50 3.30 -3 12 8 5.10 3.10 3 -12 8 3.00 2.60 3 12 -8 2.80 3.10 -3 12 -8 1.70 2.90 -3 12 -8 5.00 3.40 3 12 8 4.20 1.60 -3 -12 8 -0.60 3.40 3 12 8 4.10 2.80 -3 -12 8 2.90 2.80 -3 12 9 1.50 3.40 3 12 -9 1.00 3.60 3 -12 9 1.70 3.10 3 12 -9 -1.60 3.50 -3 12 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3.70 1.80 -4 -12 2 5.80 2.00 -4 -12 2 6.90 2.30 4 -12 -2 5.60 1.70 4 12 2 3.60 1.80 -4 12 -2 5.10 1.90 -4 12 -2 6.30 2.10 -4 12 -2 6.10 2.20 -4 12 3 203.48 7.00 -4 -12 -3 199.08 6.20 4 12 -3 195.58 6.90 -4 12 3 190.88 6.90 4 12 -3 185.38 7.30 -4 12 3 193.48 7.00 -4 -12 -3 192.58 6.80 -4 -12 3 182.98 6.80 4 12 3 196.68 6.70 -4 12 -3 190.08 7.10 -4 12 -3 185.68 7.00 -4 12 -3 198.78 7.50 -4 12 4 370.86 12.00 -4 12 4 372.16 12.00 -4 -12 -4 356.56 11.60 4 12 -4 369.66 12.20 4 -12 4 351.16 12.00 -4 12 4 354.46 11.40 -4 -12 4 364.16 11.80 4 12 4 366.46 11.60 -4 12 -4 347.77 12.20 -4 12 -4 371.36 12.00 4 -12 5 403.86 13.50 4 12 -5 431.86 13.90 -4 12 5 394.36 13.50 4 12 -5 391.06 13.30 -4 12 5 421.06 12.80 -4 12 -5 430.96 14.60 4 12 5 406.66 13.00 -4 12 -5 418.96 13.50 -4 -12 5 405.76 13.50 -4 12 6 31.90 2.40 -4 12 6 35.30 3.20 4 12 -6 34.40 3.20 4 12 -6 32.40 3.60 -4 -12 6 36.90 3.50 -4 12 -6 39.70 3.30 4 12 6 33.50 2.70 -4 12 -6 30.50 3.70 -4 12 7 430.56 13.40 4 12 -7 446.66 14.50 -4 12 7 475.95 14.70 4 -12 7 429.36 14.40 -4 12 7 434.76 14.30 4 12 -7 448.86 15.10 -4 12 -7 429.26 15.00 -4 -12 7 436.26 14.50 -4 12 -7 432.06 14.50 -4 -12 7 439.06 14.50 4 12 -8 -1.00 3.10 -4 12 8 2.10 1.20 -4 12 8 7.50 3.30 4 -12 8 3.60 2.90 -4 12 8 5.80 1.40 4 12 -8 1.00 3.30 -4 12 8 5.00 3.10 -4 -12 8 -1.40 2.70 -4 -12 8 -2.80 3.30 -4 12 -8 4.30 3.00 -4 12 -8 3.00 3.40 4 -12 9 62.89 4.40 4 12 -9 58.79 5.00 -4 12 9 65.59 4.80 -4 12 9 49.40 4.30 4 12 -9 75.69 5.00 -4 -12 9 73.69 7.90 -4 12 -9 60.49 4.50 -4 -12 9 64.59 4.70 -4 12 -9 67.89 5.40 4 -12 10 -2.00 3.50 4 12 -10 4.20 4.10 4 12 -10 -5.40 4.00 -4 12 10 1.10 3.60 -4 12 10 2.50 4.10 -4 12 -10 2.70 4.20 -4 -12 10 -1.10 3.50 -4 12 -10 3.20 3.70 5 -12 0 -0.90 2.00 -5 -12 0 -1.10 1.60 5 -12 0 -0.90 2.20 -5 -12 0 -0.10 1.90 -5 12 0 -1.40 2.00 -5 -12 0 -0.20 1.80 -5 12 0 -3.00 1.80 -5 12 0 0.20 2.00 5 12 0 -0.40 1.50 -5 -12 -1 134.49 5.30 5 12 -1 139.79 5.20 -5 12 1 141.99 5.70 -5 -12 -1 143.79 5.20 -5 -12 -1 147.39 5.30 -5 12 1 138.39 5.80 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-17 -1 178.08 7.10 -2 -17 1 185.78 7.50 -2 17 -1 173.38 7.40 2 -17 2 216.18 8.90 2 17 -2 224.98 8.50 -2 17 2 205.28 8.30 -2 -17 -2 195.58 7.30 -2 17 2 212.58 8.50 2 17 -2 220.38 8.40 -2 17 2 213.68 7.70 2 17 2 224.78 8.20 -2 17 -2 214.78 8.60 -2 17 -2 218.48 8.60 -2 -17 2 215.58 8.80 -2 17 3 33.70 3.40 -2 -17 -3 40.90 2.20 2 17 -3 47.10 4.00 -2 17 3 45.70 4.40 2 17 -3 47.60 4.10 -2 17 3 48.20 3.20 -2 17 -3 43.00 3.90 -2 17 -3 45.00 4.20 2 -17 -3 42.50 3.30 -2 -17 3 37.70 3.90 2 17 3 44.20 3.70 2 17 -4 80.79 5.70 -2 17 4 78.59 3.30 -2 17 4 75.19 5.40 -2 17 4 84.79 5.70 2 -17 4 72.89 5.50 2 17 -4 76.09 5.70 2 17 4 78.59 5.20 -2 17 -4 84.49 5.50 -2 17 -4 76.99 5.90 -2 -17 4 65.69 5.50 2 17 -5 309.67 11.00 2 17 -5 294.27 11.00 -2 17 5 269.77 10.40 -2 17 5 288.77 10.90 2 17 5 298.77 10.90 -2 17 -5 271.87 10.90 -2 17 -5 286.87 11.00 -2 17 6 28.30 3.70 2 17 -6 33.70 5.30 -2 17 6 35.20 4.50 2 17 -6 29.80 4.50 -2 17 -6 39.30 4.70 -2 17 -6 37.80 4.60 3 17 0 0.40 2.80 3 -17 0 -1.90 3.60 -3 -17 0 -4.70 2.70 -3 17 0 1.50 2.70 -3 17 0 0.00 3.10 -3 -17 0 -1.80 2.70 -3 17 0 -2.10 2.60 -3 17 1 6.00 2.80 3 17 -1 3.10 3.40 -3 -17 -1 0.10 2.60 -3 17 1 1.20 3.20 3 17 -1 9.30 2.80 -3 17 1 3.90 2.50 3 17 1 4.00 3.10 -3 17 -1 3.00 3.60 -3 17 -1 3.00 2.90 -3 -17 1 2.10 2.80 3 17 -2 -1.70 3.30 -3 17 2 -1.90 3.10 3 -17 2 0.40 3.90 -3 17 2 0.60 2.30 -3 17 2 -0.90 2.70 -3 -17 -2 -0.50 1.90 3 17 -2 0.90 2.80 -3 -17 2 2.80 3.00 -3 17 -2 -0.90 3.20 3 -17 -2 -0.90 2.50 -3 17 -2 0.70 2.90 3 17 2 -0.80 3.10 3 17 -3 8.80 3.30 3 -17 3 0.90 4.50 3 17 -3 4.80 3.60 -3 17 3 4.40 2.20 -3 17 3 1.30 2.80 -3 17 3 3.30 3.40 -3 -17 -3 3.30 1.20 -3 17 -3 1.40 3.40 -3 17 -3 5.70 3.10 3 17 3 6.20 3.30 -3 -17 3 6.70 3.30 -3 17 4 5.90 4.00 -3 17 4 10.30 3.30 3 17 -4 7.70 3.50 3 17 -4 11.20 3.60 -3 17 4 12.60 2.00 3 17 4 13.80 3.60 -3 17 -4 2.50 4.00 -3 17 -4 9.40 3.50 -3 -17 4 9.70 3.70 3 17 -5 -1.80 3.60 -3 17 5 -0.20 3.20 -3 17 5 4.10 1.20 -3 17 5 -2.30 4.10 3 17 -5 4.80 3.70 -3 17 -5 2.60 3.90 -3 17 -5 -3.00 3.70 -3 17 6 6.50 3.60 3 17 -6 5.10 4.00 3 17 -6 8.40 4.70 -3 17 6 3.30 4.20 -4 17 0 226.08 8.90 -4 17 0 222.48 8.90 -4 17 0 226.68 8.70 4 -17 0 215.98 9.80 4 17 0 232.48 8.50 -4 17 1 14.50 3.40 -4 17 1 14.00 2.90 4 17 -1 10.80 3.10 4 -17 1 10.30 4.00 -4 17 1 7.40 3.20 -4 -17 1 7.90 3.30 4 17 1 15.40 3.40 -4 17 -1 9.00 3.40 -4 17 -1 6.30 3.00 -4 17 -1 5.30 3.10 -4 17 2 247.78 9.40 -4 17 2 236.48 8.70 -4 17 2 233.88 9.30 -4 -17 -2 239.18 8.10 4 17 -2 247.18 9.00 4 17 2 230.78 9.00 -4 -17 2 232.78 8.90 -4 17 -2 231.88 9.30 -4 17 -2 239.68 9.40 -4 17 3 -2.10 2.30 -4 17 3 7.50 3.30 -4 -17 -3 4.20 1.20 -4 17 3 8.30 3.60 -4 17 -3 0.70 3.40 4 17 3 2.20 3.30 -4 17 -3 -1.70 3.30 -4 -17 3 1.70 3.10 4 17 -4 178.88 8.30 -4 17 4 194.48 8.20 -4 17 4 181.18 6.70 4 17 -4 196.38 8.50 -4 17 4 169.98 7.50 -4 17 -4 182.78 8.60 -4 17 -4 162.18 8.10 -4 17 5 28.10 4.40 -4 17 5 19.20 3.50 4 17 -5 30.40 4.40 -4 17 5 25.10 2.20 4 17 -5 22.30 4.20 -4 17 -5 26.30 4.40 -4 17 -5 28.30 4.30 5 17 0 4.40 3.30 -5 -17 0 -1.00 2.70 -5 17 0 -1.50 2.90 -5 17 0 -5.00 3.20 -5 17 0 -6.30 3.40 -5 17 1 2.50 3.00 -5 -17 -1 5.80 2.80 -5 17 1 12.30 3.60 5 17 -1 12.70 3.50 -5 17 1 7.30 3.00 -5 17 -1 10.20 3.60 5 17 1 11.80 3.30 -5 -17 1 10.30 3.40 -5 17 -1 11.70 3.20 -5 17 -1 10.20 3.20 -5 17 2 3.60 3.10 -5 17 2 -2.00 2.70 -5 -17 -2 0.80 2.70 5 17 -2 1.30 3.50 -5 17 2 -4.40 3.80 -5 -17 2 -1.10 3.30 -5 17 -2 0.30 3.90 -5 17 -2 -2.30 3.40 -5 17 3 -0.20 3.70 -5 17 3 -0.30 3.40 -5 -17 -3 -0.70 1.20 5 17 -3 -3.90 3.70 -5 17 3 -3.30 2.60 -5 -17 3 -1.20 3.50 -5 17 -3 -1.50 3.50 -5 17 4 3.20 2.50 -5 17 4 6.30 3.30 -5 17 4 3.50 3.90 -5 17 -4 5.90 3.90 -5 17 -4 9.00 4.10 -5 17 5 -1.10 4.10 -5 17 5 -5.10 2.30 -5 17 5 5.20 3.90 -5 17 -5 -0.50 4.40 -6 17 0 105.49 6.40 -6 -17 0 107.39 5.70 -6 17 0 95.59 6.20 -6 17 0 109.89 6.50 -6 17 1 59.89 4.80 -6 -17 -1 52.59 5.90 -6 17 1 62.39 4.70 -6 17 1 49.99 4.20 -6 17 -1 59.59 4.60 -6 17 -1 57.19 4.40 -6 -17 1 47.30 4.00 -6 17 2 78.69 5.50 -6 17 2 79.39 5.60 -6 17 2 68.99 5.20 -6 17 -2 72.49 5.10 -6 17 -2 81.09 6.20 -6 -17 2 77.39 5.10 -6 -17 -3 128.39 5.70 -6 17 3 129.19 6.40 -6 17 3 161.78 7.50 -6 17 -3 139.09 7.80 -6 17 -3 126.99 7.50 -6 17 4 5.80 4.20 -6 17 4 7.70 3.80 -6 17 4 5.10 2.90 -6 17 -4 6.00 4.00 -6 17 -4 10.50 4.30 -7 17 0 0.10 3.80 -7 17 0 -4.90 3.40 -7 17 0 -3.80 3.20 -7 17 1 -4.10 3.20 -7 17 1 1.00 3.40 -7 17 1 0.30 3.70 -7 17 -1 -1.80 3.70 -7 -17 1 0.10 3.10 -7 17 -1 -1.80 3.50 -7 17 -1 0.80 3.60 -7 17 2 9.50 3.80 -7 17 2 8.50 3.50 -7 17 2 3.40 3.30 -7 -17 2 7.60 3.50 -7 17 -2 3.10 4.00 -7 17 -2 12.40 3.60 -7 17 -2 4.50 3.80 0 18 0 365.86 12.80 0 -18 0 366.36 12.70 0 18 0 346.77 12.10 0 18 1 2.50 2.30 0 18 1 -1.70 3.60 0 -18 1 2.20 3.60 0 -18 -1 2.50 2.70 0 18 -1 0.50 2.80 0 18 -1 0.10 3.80 0 -18 2 233.58 10.40 0 18 2 263.87 8.70 0 18 2 261.77 9.70 0 18 -2 256.97 9.70 0 -18 -2 239.38 8.70 0 18 -2 267.97 9.90 0 18 3 0.10 3.40 0 18 -3 6.20 3.30 0 18 -4 123.59 7.20 0 18 -4 125.19 7.00 0 18 4 125.09 6.80 0 18 5 -0.20 3.00 0 18 -5 4.40 3.80 0 18 -5 2.30 4.10 -1 18 0 5.80 3.50 1 18 0 0.80 2.50 1 18 0 2.40 3.30 -1 18 0 3.60 2.70 1 -18 0 -1.40 3.50 -1 -18 0 -0.50 3.80 1 18 -1 3.60 2.80 -1 -18 -1 -3.00 2.60 1 -18 1 -0.60 3.80 -1 18 1 5.20 2.50 -1 18 1 3.30 3.40 1 18 -1 1.50 3.30 1 18 1 3.90 2.30 -1 18 -1 4.10 3.00 -1 18 -1 -1.80 3.90 -1 -18 1 -1.90 3.50 1 -18 -1 -2.70 2.80 1 18 1 -1.10 3.20 1 18 -2 3.00 3.90 -1 18 2 6.50 2.20 -1 -18 -2 3.90 2.20 1 -18 2 0.70 3.90 -1 18 2 1.40 3.40 1 18 -2 4.20 3.00 -1 18 -2 6.00 3.20 -1 -18 2 2.60 4.30 1 18 2 3.60 3.70 1 -18 -2 1.60 2.40 -1 18 -2 3.10 3.60 1 18 -3 12.90 3.50 1 18 -3 15.20 4.20 -1 18 3 17.10 2.00 -1 18 3 10.40 3.00 -1 18 3 14.70 3.70 -1 18 -3 16.10 3.70 -1 18 -3 16.40 3.90 1 18 3 14.60 3.60 -1 18 4 8.30 3.20 1 18 -4 11.10 3.90 1 18 -4 14.50 3.60 -1 18 4 11.40 4.30 -1 18 -4 11.10 3.80 1 18 4 9.30 4.50 -1 18 -4 10.30 4.00 1 18 -5 16.60 4.40 1 18 -5 17.40 4.00 -1 18 5 15.00 3.50 -1 18 -5 16.50 4.90 -1 18 -5 15.40 4.20 2 18 0 51.59 4.60 -2 -18 0 53.59 4.60 -2 18 0 55.69 3.90 -2 18 0 54.49 4.50 2 -18 0 55.39 4.80 2 18 0 63.99 4.60 -2 18 1 91.79 5.10 -2 -18 -1 82.69 5.00 2 18 -1 92.69 6.30 2 18 -1 91.39 5.50 -2 18 1 96.69 6.00 2 -18 1 75.89 5.60 -2 -18 1 81.69 5.70 2 18 1 83.59 5.30 -2 18 -1 74.59 5.10 2 18 -2 85.69 5.40 2 18 -2 89.29 5.60 -2 18 2 82.89 6.30 -2 18 2 80.29 5.60 2 -18 2 84.49 7.00 -2 18 2 83.19 4.70 -2 18 -2 78.59 5.20 2 18 2 84.59 5.70 2 -18 -2 69.89 4.80 -2 18 -2 76.99 5.70 -2 -18 2 76.09 7.70 2 18 -3 90.49 6.00 -2 18 3 79.99 5.70 -2 18 3 74.79 5.20 2 18 -3 81.59 5.20 2 18 3 94.89 5.60 -2 18 -3 85.49 6.10 -2 18 -3 82.39 5.50 2 18 -4 130.09 7.20 -2 18 4 127.99 7.90 -2 18 4 127.89 4.70 -2 18 4 124.39 6.70 2 18 -4 136.59 7.40 -2 18 -4 131.59 7.30 -2 18 -4 137.39 7.40 -2 18 5 91.79 6.10 -2 18 -5 111.69 7.20 -3 18 0 -3.30 3.40 -3 18 0 2.30 2.90 -3 -18 0 -2.70 3.50 3 18 0 2.80 3.30 -3 18 1 18.40 3.90 3 -18 1 23.40 4.50 -3 18 1 12.90 3.20 -3 18 1 21.50 3.10 -3 -18 -1 16.30 3.00 -3 18 -1 18.50 3.40 -3 18 -1 14.80 3.80 -3 -18 1 13.70 3.50 3 18 1 19.00 3.50 3 18 -2 16.10 3.40 -3 18 2 15.60 2.70 -3 18 2 12.90 3.70 3 18 -2 6.90 3.60 -3 18 2 14.70 3.50 3 -18 2 6.40 5.40 3 18 2 9.90 3.40 3 -18 -2 14.50 3.70 -3 18 -2 15.50 3.90 -3 18 -2 16.60 3.70 -3 18 3 2.40 3.30 3 18 -3 3.50 3.70 -3 18 3 4.50 2.30 -3 18 3 3.10 3.80 3 18 -3 2.60 3.40 -3 18 -3 1.80 3.50 -3 18 -3 2.90 3.90 -3 18 4 1.50 4.00 -3 18 4 6.80 3.50 3 18 -4 3.80 4.50 -3 18 4 7.00 1.90 3 18 -4 2.40 3.60 -3 18 -4 8.40 3.80 -3 18 -4 3.90 4.10 -4 18 0 37.30 3.80 -4 18 0 40.20 4.40 -4 -18 0 37.40 3.80 4 18 0 35.90 4.50 -4 18 0 40.50 3.90 -4 18 1 341.87 11.70 -4 18 1 338.87 12.20 4 18 -1 299.97 12.30 -4 18 1 340.37 12.10 -4 -18 1 323.67 12.80 -4 18 -1 334.07 12.00 -4 18 -1 353.06 12.30 -4 18 2 35.70 4.40 -4 18 2 33.20 3.80 -4 18 2 33.50 3.40 -4 18 -2 35.90 4.40 -4 18 -2 41.10 4.30 -4 18 3 222.28 9.40 -4 18 3 235.48 9.60 -4 18 3 238.38 8.50 -4 18 -3 233.88 9.60 -4 18 -3 218.98 9.70 -4 18 4 0.30 2.30 -4 18 -4 2.80 3.90 -5 18 0 0.10 3.30 -5 18 0 -0.90 3.70 -5 -18 0 1.80 3.90 -5 18 1 13.60 4.10 -5 18 1 11.80 3.90 -5 18 -1 17.20 3.90 -5 18 -1 16.80 4.10 -5 18 -1 12.30 3.70 -5 18 2 29.40 4.70 -5 18 2 19.40 3.30 -5 18 -2 18.60 3.90 -5 18 3 2.50 2.90 -5 18 3 1.50 3.40 -5 18 -3 11.60 4.10 -6 18 0 147.89 8.40 -6 18 0 153.98 7.30 -6 18 0 141.09 7.50 -6 18 1 20.30 3.80 -6 18 1 19.40 3.70 -6 18 -1 24.10 3.90 -6 18 -1 22.60 4.10 0 19 0 8.50 2.90 0 19 0 0.20 3.80 0 19 -1 205.38 8.80 0 19 -1 198.58 9.00 0 19 1 196.08 8.70 0 19 1 193.88 7.60 0 19 2 5.00 2.30 0 19 -2 0.10 3.90 0 19 -2 1.70 3.30 0 19 2 3.10 4.30 0 19 -3 463.95 15.80 0 19 -3 458.15 16.40 1 19 0 1.00 2.80 -1 19 0 3.20 4.90 1 19 0 3.20 3.70 -1 19 0 2.60 2.90 -1 19 1 1.10 3.80 1 19 -1 4.70 4.40 -1 19 1 5.30 2.70 1 19 1 1.30 3.70 1 19 1 7.00 2.60 -1 19 -1 4.30 3.90 -1 19 -1 9.30 3.30 -1 19 2 2.20 2.40 1 19 -2 4.10 3.30 1 19 -2 -2.90 4.40 -1 19 2 1.60 4.00 -1 19 -2 8.60 3.60 -1 19 -2 -3.30 4.00 -1 19 3 6.00 2.60 1 19 -3 5.80 4.30 1 19 -3 6.80 3.60 -1 19 3 1.40 4.20 -1 19 -3 2.20 4.20 -1 19 -3 15.50 4.00 -2 19 0 56.99 5.00 -2 19 0 57.59 4.20 -2 19 1 71.09 5.30 -2 19 1 83.19 5.20 -2 19 -1 56.49 5.20 -2 19 -1 73.29 5.70 -2 19 2 103.09 7.10 2 19 -2 114.69 6.90 -2 19 2 126.49 5.70 -2 19 -2 123.09 6.90 -2 19 -2 115.29 7.30 -3 19 0 0.70 3.90 -3 19 0 4.50 3.20 -3 19 1 40.20 3.70 -3 19 1 39.50 4.70 -3 19 -1 45.30 4.20 -3 19 -1 46.20 4.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 2976 _shelx_res_file ; TITL d23119a_a.res in Pnma d23119a_a.res created by SHELXL-2019/1 at 11:07:18 on 07-Dec-2023 REM Old TITL d23119a in Pnma REM SHELXT solution in Pnma: R1 0.073, Rweak 0.001, Alpha 0.039 REM 0.884 for 215 systematic absences, Orientation as input REM Formula found by SHELXT: C26 N5 Br CELL 0.71073 12.0010 15.0617 10.3879 90.000 90.000 90.000 ZERR 4.000 0.0006 0.0008 0.0005 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, -Z SYMM 1/2+X, 1/2-Y, 1/2-Z SFAC C H B N BR UNIT 96 48 4 24 4 TEMP -123.140 SIZE 0.14 0.16 0.27 OMIT 2 1 1 ACTA L.S. 5 BOND $H CONF HTAB FMAP 2 PLAN 20 WGHT 0.023100 1.470600 FVAR 0.33879 BR1 5 0.815495 0.750000 0.249577 10.50000 0.02272 0.01261 = 0.01311 0.00000 0.00090 0.00000 N1 4 0.666742 0.595793 0.527653 11.00000 0.01692 0.01576 = 0.01575 0.00105 -0.00125 -0.00177 N2 4 0.839657 0.672057 0.509143 11.00000 0.01454 0.01195 = 0.01478 0.00008 0.00085 -0.00036 N3 4 0.995648 0.750000 0.593841 10.50000 0.01488 0.01324 = 0.01581 0.00000 0.00183 0.00000 N4 4 0.672020 0.750000 0.478980 10.50000 0.01490 0.01341 = 0.01485 0.00000 -0.00045 0.00000 C1 1 0.311107 0.703517 0.597878 11.00000 0.01639 0.03647 = 0.02449 0.00342 0.00081 -0.00508 AFIX 43 H1 2 0.244319 0.672743 0.618348 11.00000 -1.20000 AFIX 0 C2 1 0.405964 0.655420 0.568807 11.00000 0.01742 0.02680 = 0.02068 0.00461 -0.00223 -0.00357 AFIX 43 H2 2 0.405645 0.592354 0.570221 11.00000 -1.20000 AFIX 0 C3 1 0.502170 0.702688 0.537325 11.00000 0.01529 0.02201 = 0.01430 0.00002 -0.00241 0.00027 C4 1 0.615013 0.673841 0.507871 11.00000 0.01560 0.01722 = 0.01422 0.00040 -0.00145 -0.00234 C5 1 0.778587 0.597420 0.535368 11.00000 0.01747 0.01308 = 0.01362 0.00000 0.00019 -0.00125 C6 1 0.855578 0.537235 0.598672 11.00000 0.01708 0.01470 = 0.01368 -0.00028 0.00124 0.00079 C7 1 0.843328 0.450097 0.642006 11.00000 0.01901 0.01504 = 0.01839 0.00098 0.00291 -0.00130 AFIX 43 H7A 2 0.776162 0.418167 0.627899 11.00000 -1.20000 AFIX 0 C8 1 0.932094 0.411667 0.706168 11.00000 0.02501 0.01440 = 0.01957 0.00376 0.00337 0.00183 AFIX 43 H8A 2 0.926535 0.351706 0.733810 11.00000 -1.20000 AFIX 0 C9 1 1.029848 0.459200 0.731211 11.00000 0.02139 0.01917 = 0.01813 0.00288 -0.00018 0.00564 AFIX 43 H9A 2 1.088591 0.431358 0.777344 11.00000 -1.20000 AFIX 0 C10 1 1.042666 0.546094 0.690046 11.00000 0.01675 0.01703 = 0.01747 -0.00087 0.00020 0.00143 AFIX 43 H10A 2 1.108779 0.578365 0.708496 11.00000 -1.20000 AFIX 0 C11 1 0.956039 0.584792 0.620936 11.00000 0.01713 0.01300 = 0.01363 -0.00081 0.00289 0.00151 C12 1 0.940739 0.673982 0.569824 11.00000 0.01354 0.01524 = 0.01349 -0.00011 0.00174 0.00127 B1 3 0.791078 0.750000 0.445116 10.50000 0.01565 0.01276 = 0.01338 0.00000 -0.00011 0.00000 HKLF 4 REM d23119a_a.res in Pnma REM wR2 = 0.0569, GooF = S = 1.093, Restrained GooF = 1.093 for all data REM R1 = 0.0211 for 1955 Fo > 4sig(Fo) and 0.0262 for all 2243 data REM 151 parameters refined using 0 restraints END WGHT 0.0231 1.4707 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.384, deepest hole -0.257, 1-sigma level 0.056 Q1 1 0.7269 0.7500 0.4584 10.50000 0.05 0.38 Q2 1 0.8169 0.7107 0.4780 11.00000 0.05 0.36 Q3 1 0.5565 0.6809 0.5252 11.00000 0.05 0.33 Q4 1 0.9566 0.6297 0.6001 11.00000 0.05 0.33 Q5 1 0.4995 0.7500 0.5347 10.50000 0.05 0.30 Q6 1 0.6458 0.7103 0.4824 11.00000 0.05 0.30 Q7 1 0.8135 0.5587 0.5642 11.00000 0.05 0.29 Q8 1 1.0280 0.5080 0.7376 11.00000 0.05 0.29 Q9 1 0.9035 0.5598 0.6169 11.00000 0.05 0.29 Q10 1 0.8124 0.6389 0.5169 11.00000 0.05 0.28 Q11 1 0.3230 0.7500 0.6007 10.50000 0.05 0.28 Q12 1 1.0426 0.4972 0.6925 11.00000 0.05 0.28 Q13 1 0.8471 0.4994 0.6237 11.00000 0.05 0.28 Q14 1 0.8893 0.6740 0.5336 11.00000 0.05 0.25 Q15 1 0.9966 0.5601 0.6490 11.00000 0.05 0.25 Q16 1 0.7192 0.5929 0.5161 11.00000 0.05 0.25 Q17 1 0.8818 0.4332 0.6888 11.00000 0.05 0.24 Q18 1 0.9755 0.4458 0.7233 11.00000 0.05 0.23 Q19 1 0.6426 0.6349 0.5080 11.00000 0.05 0.23 Q20 1 0.3563 0.6797 0.5645 11.00000 0.05 0.20 ; _shelx_res_checksum 47922 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br Br1 0.81550(2) 0.750000 0.24958(2) 0.01614(7) Uani d 1 . . N N1 0.66674(10) 0.59579(8) 0.52765(12) 0.0161(3) Uani d 1 . . N N2 0.83966(10) 0.67206(8) 0.50914(12) 0.0138(2) Uani d 1 . . N N3 0.99565(14) 0.750000 0.59384(17) 0.0146(3) Uani d 1 . . N N4 0.67202(14) 0.750000 0.47898(17) 0.0144(4) Uani d 1 . . C C1 0.31111(13) 0.70352(12) 0.59788(17) 0.0258(4) Uani d 1 . . H H1 0.244319 0.672743 0.618348 0.031 Uiso calc 1 . . C C2 0.40596(13) 0.65542(11) 0.56881(15) 0.0216(3) Uani d 1 . . H H2 0.405645 0.592354 0.570221 0.026 Uiso calc 1 . . C C3 0.50217(12) 0.70269(10) 0.53733(14) 0.0172(3) Uani d 1 . . C C4 0.61501(12) 0.67384(10) 0.50787(14) 0.0157(3) Uani d 1 . . C C5 0.77859(12) 0.59742(10) 0.53537(14) 0.0147(3) Uani d 1 . . C C6 0.85558(12) 0.53724(10) 0.59867(14) 0.0152(3) Uani d 1 . . C C7 0.84333(13) 0.45010(10) 0.64201(14) 0.0175(3) Uani d 1 . . H H7A 0.776162 0.418167 0.627899 0.021 Uiso calc 1 . . C C8 0.93209(13) 0.41167(10) 0.70617(16) 0.0197(3) Uani d 1 . . H H8A 0.926535 0.351706 0.733810 0.024 Uiso calc 1 . . C C9 1.02985(13) 0.45920(11) 0.73121(14) 0.0196(3) Uani d 1 . . H H9A 1.088591 0.431358 0.777344 0.023 Uiso calc 1 . . C C10 1.04267(12) 0.54609(10) 0.69005(14) 0.0171(3) Uani d 1 . . H H10A 1.108779 0.578365 0.708496 0.021 Uiso calc 1 . . C C11 0.95604(12) 0.58479(10) 0.62094(14) 0.0146(3) Uani d 1 . . C C12 0.94074(11) 0.67398(10) 0.56982(14) 0.0141(3) Uani d 1 . . B B1 0.79108(19) 0.750000 0.4451(2) 0.0139(4) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.02272(12) 0.01261(11) 0.01311(11) 0.000 0.00090(8) 0.000 N1 0.0169(6) 0.0158(6) 0.0158(6) -0.0018(5) -0.0013(5) 0.0010(5) N2 0.0145(6) 0.0120(6) 0.0148(6) -0.0004(5) 0.0008(5) 0.0001(5) N3 0.0149(8) 0.0132(8) 0.0158(8) 0.000 0.0018(7) 0.000 N4 0.0149(8) 0.0134(8) 0.0148(8) 0.000 -0.0004(7) 0.000 C1 0.0164(7) 0.0365(10) 0.0245(8) -0.0051(7) 0.0008(6) 0.0034(7) C2 0.0174(7) 0.0268(8) 0.0207(8) -0.0036(6) -0.0022(6) 0.0046(7) C3 0.0153(7) 0.0220(8) 0.0143(7) 0.0003(6) -0.0024(6) 0.0000(6) C4 0.0156(7) 0.0172(7) 0.0142(7) -0.0023(6) -0.0014(5) 0.0004(6) C5 0.0175(7) 0.0131(7) 0.0136(7) -0.0012(5) 0.0002(5) 0.0000(5) C6 0.0171(7) 0.0147(7) 0.0137(6) 0.0008(6) 0.0012(6) -0.0003(5) C7 0.0190(7) 0.0150(7) 0.0184(7) -0.0013(6) 0.0029(6) 0.0010(6) C8 0.0250(8) 0.0144(7) 0.0196(7) 0.0018(6) 0.0034(6) 0.0038(6) C9 0.0214(7) 0.0192(7) 0.0181(7) 0.0056(6) -0.0002(6) 0.0029(6) C10 0.0167(7) 0.0170(7) 0.0175(7) 0.0014(6) 0.0002(6) -0.0009(6) C11 0.0171(6) 0.0130(7) 0.0136(7) 0.0015(5) 0.0029(5) -0.0008(5) C12 0.0135(6) 0.0152(7) 0.0135(7) 0.0013(5) 0.0017(5) -0.0001(6) B1 0.0157(10) 0.0128(10) 0.0134(11) 0.000 -0.0001(9) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5 N1 C4 . . 116.99(13) ? C12 N2 C5 . . 113.61(12) ? C12 N2 B1 . . 122.92(13) ? C5 N2 B1 . . 122.24(13) ? C12 N3 C12 7_575 . 116.79(17) ? C4 N4 C4 7_575 . 113.85(17) ? C4 N4 B1 7_575 . 122.53(9) ? C4 N4 B1 . . 122.53(9) ? C2 C1 C1 . 7_575 121.60(10) ? C2 C1 H1 . . 119.2 ? C1 C1 H1 7_575 . 119.2 ? C1 C2 C3 . . 117.72(16) ? C1 C2 H2 . . 121.1 ? C3 C2 H2 . . 121.1 ? C2 C3 C3 . 7_575 120.68(10) ? C2 C3 C4 . . 131.85(15) ? C3 C3 C4 7_575 . 107.38(9) ? N1 C4 N4 . . 122.35(13) ? N1 C4 C3 . . 131.18(14) ? N4 C4 C3 . . 105.13(13) ? N1 C5 N2 . . 122.50(13) ? N1 C5 C6 . . 130.60(13) ? N2 C5 C6 . . 105.19(12) ? C7 C6 C11 . . 120.73(14) ? C7 C6 C5 . . 131.79(14) ? C11 C6 C5 . . 107.39(12) ? C8 C7 C6 . . 117.89(14) ? C8 C7 H7A . . 121.1 ? C6 C7 H7A . . 121.1 ? C7 C8 C9 . . 121.42(14) ? C7 C8 H8A . . 119.3 ? C9 C8 H8A . . 119.3 ? C10 C9 C8 . . 121.28(14) ? C10 C9 H9A . . 119.4 ? C8 C9 H9A . . 119.4 ? C9 C10 C11 . . 118.17(14) ? C9 C10 H10A . . 120.9 ? C11 C10 H10A . . 120.9 ? C10 C11 C6 . . 120.44(13) ? C10 C11 C12 . . 131.98(14) ? C6 C11 C12 . . 107.38(12) ? N3 C12 N2 . . 122.58(13) ? N3 C12 C11 . . 131.01(14) ? N2 C12 C11 . . 105.09(12) ? N2 B1 N2 7_575 . 106.01(17) ? N2 B1 N4 7_575 . 106.08(12) ? N2 B1 N4 . . 106.08(12) ? N2 B1 Br1 7_575 . 113.03(11) ? N2 B1 Br1 . . 113.03(11) ? N4 B1 Br1 . . 112.04(15) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br1 B1 . 2.052(2) ? N1 C5 . 1.3449(18) ? N1 C4 . 1.3452(19) ? N2 C12 . 1.3674(18) ? N2 C5 . 1.3693(18) ? N2 B1 . 1.4698(18) ? N3 C12 7_575 1.3444(17) ? N3 C12 . 1.3444(17) ? N4 C4 7_575 1.3689(17) ? N4 C4 . 1.3689(17) ? N4 B1 . 1.471(3) ? C1 C2 . 1.383(2) ? C1 C1 7_575 1.400(4) ? C1 H1 . 0.9500 ? C2 C3 . 1.395(2) ? C2 H2 . 0.9500 ? C3 C3 7_575 1.425(3) ? C3 C4 . 1.455(2) ? C5 C6 . 1.452(2) ? C6 C7 . 1.395(2) ? C6 C11 . 1.421(2) ? C7 C8 . 1.384(2) ? C7 H7A . 0.9500 ? C8 C9 . 1.399(2) ? C8 H8A . 0.9500 ? C9 C10 . 1.385(2) ? C9 H9A . 0.9500 ? C10 C11 . 1.391(2) ? C10 H10A . 0.9500 ? C11 C12 . 1.456(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C1 C1 C2 C3 7_575 . . . -0.93(18) ? C1 C2 C3 C3 . . . 7_575 0.92(18) ? C1 C2 C3 C4 . . . . 176.97(16) ? C5 N1 C4 N4 . . . . 8.8(2) ? C5 N1 C4 C3 . . . . -155.92(15) ? C4 N4 C4 N1 7_575 . . . -157.35(11) ? B1 N4 C4 N1 . . . . 10.9(3) ? C4 N4 C4 C3 7_575 . . . 10.8(2) ? B1 N4 C4 C3 . . . . 179.12(17) ? C2 C3 C4 N1 . . . . -15.9(3) ? C3 C3 C4 N1 7_575 . . . 160.54(14) ? C2 C3 C4 N4 . . . . 177.39(17) ? C3 C3 C4 N4 7_575 . . . -6.17(13) ? C4 N1 C5 N2 . . . . -7.8(2) ? C4 N1 C5 C6 . . . . 155.00(15) ? C12 N2 C5 N1 . . . . 154.60(14) ? B1 N2 C5 N1 . . . . -13.1(2) ? C12 N2 C5 C6 . . . . -11.95(16) ? B1 N2 C5 C6 . . . . -179.63(14) ? N1 C5 C6 C7 . . . . 18.5(3) ? N2 C5 C6 C7 . . . . -176.44(15) ? N1 C5 C6 C11 . . . . -157.83(15) ? N2 C5 C6 C11 . . . . 7.19(15) ? C11 C6 C7 C8 . . . . -0.4(2) ? C5 C6 C7 C8 . . . . -176.41(15) ? C6 C7 C8 C9 . . . . 2.2(2) ? C7 C8 C9 C10 . . . . -1.5(2) ? C8 C9 C10 C11 . . . . -1.0(2) ? C9 C10 C11 C6 . . . . 2.7(2) ? C9 C10 C11 C12 . . . . 176.81(15) ? C7 C6 C11 C10 . . . . -2.1(2) ? C5 C6 C11 C10 . . . . 174.79(13) ? C7 C6 C11 C12 . . . . -177.45(13) ? C5 C6 C11 C12 . . . . -0.60(16) ? C12 N3 C12 N2 7_575 . . . 8.0(3) ? C12 N3 C12 C11 7_575 . . . -156.87(11) ? C5 N2 C12 N3 . . . . -156.66(15) ? B1 N2 C12 N3 . . . . 10.9(2) ? C5 N2 C12 C11 . . . . 11.56(16) ? B1 N2 C12 C11 . . . . 179.14(15) ? C10 C11 C12 N3 . . . . -14.1(3) ? C6 C11 C12 N3 . . . . 160.59(16) ? C10 C11 C12 N2 . . . . 179.12(15) ? C6 C11 C12 N2 . . . . -6.23(15) ? C12 N2 B1 N2 . . . 7_575 -25.6(2) ? C5 N2 B1 N2 . . . 7_575 140.89(12) ? C12 N2 B1 N4 . . . . -138.14(14) ? C5 N2 B1 N4 . . . . 28.4(2) ? C12 N2 B1 Br1 . . . . 98.71(15) ? C5 N2 B1 Br1 . . . . -94.76(16) ? C4 N4 B1 N2 7_575 . . 7_575 27.4(2) ? C4 N4 B1 N2 . . . 7_575 -139.86(15) ? C4 N4 B1 N2 7_575 . . . 139.86(15) ? C4 N4 B1 N2 . . . . -27.4(2) ? C4 N4 B1 Br1 7_575 . . . -96.36(16) ? C4 N4 B1 Br1 . . . . 96.36(16) ?