#------------------------------------------------------------------------------ #$Date: 2024-06-01 05:15:14 +0300 (Sat, 01 Jun 2024) $ #$Revision: 292160 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023150.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_2023150 loop_ _publ_author_name 'Pinalli, Roberta' 'Massera, Chiara' _publ_section_title ; Structural characterization of the supramolecular complex between a tetraquinoxaline-based cavitand and benzonitrile ; _journal_coeditor_code JW2007 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 671 _journal_page_last 676 _journal_paper_doi 10.1107/S205698902400481X _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C84 H80 N8 O8, 2C7 H5 N' _chemical_formula_moiety 'C84 H80 N8 O8, 2(C7 H5 N)' _chemical_formula_sum 'C98 H90 N10 O8' _chemical_formula_weight 1535.79 _chemical_name_systematic '2,8,14,20-Tetrahexyl-6,10:12,16:18,22:24,4-O,O'-tetrakis(quinoxaline-2,3-diyl)calix[4]resorcinarene--benzonitrile (1/2)' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 89.992(2) _cell_angle_beta 70.0830(10) _cell_angle_gamma 85.978(2) _cell_formula_units_Z 4 _cell_length_a 18.6922(5) _cell_length_b 18.7278(5) _cell_length_c 24.4009(6) _cell_measurement_reflns_used 2780 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 75.580 _cell_measurement_theta_min 1.926 _cell_volume 8008.6(4) _computing_cell_refinement ; SAINT V8.38A (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT V8.38A (Bruker, 2016) ; _computing_molecular_graphics ; Mercury CSD 2023.3.1 (Macrae et al., 2020) ; _computing_publication_material ; WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and enCIFer (Allen et al., 2004) ; _computing_structure_refinement ; SHELXL2019/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Bruker D8 Venture PhotonII' _diffrn_measurement_method 'phi & omega scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0566 _diffrn_reflns_av_unetI/netI 0.0513 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 105559 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 75.580 _diffrn_reflns_theta_min 1.926 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.651 _exptl_absorpt_correction_T_max 0.7539 _exptl_absorpt_correction_T_min 0.6510 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.274 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 3248 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _refine_diff_density_max 1.267 _refine_diff_density_min -0.739 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2120 _refine_ls_number_reflns 32799 _refine_ls_number_restraints 138 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0887 _refine_ls_R_factor_gt 0.0644 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+5.2712P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1697 _refine_ls_wR_factor_ref 0.1895 _reflns_number_gt 23928 _reflns_number_total 32799 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jw2007.cif _cod_data_source_block I _cod_database_code 2023150 _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_hkl_file ; 0 -1 0 0.00 0.10 0 1 0 0.00 0.10 0 -2 0 46.30 2.20 0 -2 0 45.90 2.10 0 2 0 43.30 2.10 0 -3 0 3.60 0.60 0 -3 0 3.50 0.60 0 3 0 5.30 0.80 0 -4 0 185.78 8.10 0 -4 0 191.48 8.10 0 4 0 188.58 7.80 0 -6 0 13.00 1.60 0 -6 0 12.10 1.80 0 6 0 9.80 1.30 0 -7 0 115.39 5.90 0 -7 0 119.89 6.00 0 -8 0 151.78 7.50 0 -8 0 156.78 7.70 0 -9 0 369.66 17.00 0 -9 0 411.06 17.30 0 -10 0 405.46 18.10 0 -10 0 419.56 18.40 0 -11 0 80.29 5.60 0 -11 0 78.99 5.20 0 -12 0 133.99 7.40 0 -12 0 112.89 6.40 0 -12 0 118.29 6.00 0 -12 0 138.89 7.70 0 -13 0 -0.90 0.80 0 -13 0 0.70 1.10 0 -13 0 -0.10 1.10 0 -14 0 59.59 4.50 0 -14 0 61.89 3.60 0 -14 0 68.99 4.00 0 -14 0 70.79 5.40 0 -14 0 63.99 5.90 0 -15 0 -1.30 1.10 0 -15 0 2.50 1.60 0 -15 0 0.00 2.40 0 -15 0 0.70 1.80 0 -15 0 -2.40 2.20 0 -16 0 3.40 1.50 0 -16 0 3.30 1.40 0 -16 0 4.30 1.90 0 -16 0 0.70 1.40 0 -17 0 1.00 1.20 0 -17 0 1.00 1.80 0 -17 0 0.60 1.20 0 -18 0 5.30 2.40 0 -18 0 5.60 1.50 0 -19 0 0.40 1.00 0 -19 0 1.50 1.60 0 -20 0 0.90 1.00 0 -20 0 1.70 1.60 0 -21 0 -0.20 0.80 0 -21 0 0.90 2.40 0 -22 0 0.50 1.10 0 -22 0 0.10 0.70 0 -23 0 0.80 1.00 -1 -23 0 10.80 1.70 -1 -22 0 1.70 1.20 -1 -22 0 -0.20 1.10 -1 -21 0 -0.50 0.80 -1 -20 0 0.60 1.60 -1 -20 0 0.40 1.00 -1 -19 0 -0.40 0.90 -1 -19 0 0.40 1.60 -1 -18 0 14.00 3.70 -1 -18 0 8.60 1.60 -1 -17 0 0.30 2.00 -1 -17 0 -1.50 1.50 -1 -17 0 -0.10 1.10 -1 -17 0 0.30 1.90 -1 -16 0 14.20 1.80 -1 -16 0 16.70 2.80 -1 -16 0 12.30 2.70 -1 -16 0 19.90 2.60 -1 -15 0 21.50 2.40 -1 -15 0 26.70 3.30 -1 -14 0 3.50 1.40 -1 -14 0 6.40 1.60 -1 -14 0 5.80 1.90 -1 -14 0 3.60 2.00 -1 -14 0 -0.80 1.30 -1 -13 0 -1.30 1.30 -1 -13 0 -0.10 1.00 -1 -13 0 -0.60 0.80 -1 -13 0 0.20 1.20 -1 -12 0 9.60 1.90 -1 -12 0 8.00 1.70 -1 -12 0 7.90 1.40 -1 -12 0 7.90 1.70 -1 -11 0 47.10 4.30 -1 -11 0 46.50 3.90 -1 -10 0 97.09 6.00 -1 -10 0 98.39 5.80 -1 -9 0 689.23 29.00 -1 -9 0 690.83 28.80 -1 -8 0 43.20 3.20 -1 -8 0 46.20 3.60 1 7 0 203.58 9.50 -1 -7 0 224.78 10.00 -1 -7 0 240.38 10.20 -1 -6 0 12.70 1.90 -1 -6 0 12.20 1.60 -1 -5 0 102.89 5.10 -1 -5 0 108.79 5.20 1 4 0 8.90 1.00 -1 -4 0 9.20 1.50 -1 -4 0 8.00 1.20 1 3 0 12.20 1.00 -1 -3 0 13.80 1.40 -1 -3 0 11.60 1.10 1 2 0 0.50 0.30 1 2 0 0.20 0.20 -1 -2 0 0.20 0.20 -1 -2 0 0.30 0.30 -1 -1 0 947.21 35.20 -1 -1 0 867.21 34.90 -1 -1 0 852.21 35.00 1 0 0 0.00 0.10 1 0 0 0.00 0.10 1 -1 0 277.77 10.90 1 -1 0 293.97 10.90 1 -1 0 262.97 10.90 -1 1 0 278.87 10.90 -1 1 0 250.07 10.90 1 -2 0 0.90 0.30 -1 2 0 0.70 0.30 1 -3 0 470.45 19.10 1 -3 0 472.25 19.10 -1 3 0 475.75 19.00 1 -4 0 19.10 1.60 1 -4 0 21.20 1.80 -1 4 0 20.80 1.50 1 -5 0 309.47 13.10 1 -5 0 322.77 13.10 -1 5 0 297.47 12.80 1 -6 0 33.60 2.60 1 -6 0 32.40 2.40 1 -7 0 230.48 10.60 1 -7 0 247.98 10.80 1 -8 0 64.29 5.30 1 -8 0 53.59 3.70 1 -9 0 162.18 8.30 1 -9 0 158.28 8.00 1 -10 0 0.60 1.10 1 -10 0 0.40 0.80 1 -11 0 105.39 6.30 1 -11 0 107.99 6.70 1 -12 0 4.30 1.10 1 -12 0 3.70 1.20 1 -12 0 3.30 1.60 1 -12 0 4.60 1.60 1 -13 0 8.20 1.10 1 -13 0 15.50 1.90 1 -13 0 11.30 2.20 1 -13 0 13.10 2.40 1 -13 0 9.50 1.50 1 -13 0 9.50 1.80 1 -14 0 23.10 1.50 1 -14 0 16.20 2.90 1 -14 0 20.00 2.00 1 -14 0 23.30 2.40 1 -14 0 25.50 2.90 1 -14 0 27.60 3.40 1 -15 0 6.60 1.80 1 -15 0 10.80 1.60 1 -15 0 10.10 2.40 1 -15 0 11.70 2.00 1 -16 0 54.39 3.40 1 -16 0 58.89 3.80 1 -16 0 59.69 4.70 1 -16 0 55.69 5.40 1 -17 0 5.90 2.00 1 -17 0 4.30 1.50 1 -17 0 0.00 1.80 1 -17 0 1.80 1.10 1 -18 0 0.60 1.70 1 -18 0 0.50 1.10 1 -18 0 -0.30 1.10 1 -19 0 1.20 1.20 1 -19 0 4.20 1.80 1 -20 0 4.60 1.80 1 -20 0 5.80 1.40 1 -21 0 -0.30 0.80 1 -21 0 2.40 1.50 1 -22 0 1.30 0.70 1 -22 0 1.00 1.10 1 -23 0 10.90 1.70 -2 -23 0 -0.20 1.00 -2 -22 0 3.20 1.30 -2 -21 0 -0.80 0.90 -2 -20 0 1.10 1.60 -2 -20 0 0.60 1.00 -2 -19 0 2.20 1.30 -2 -19 0 1.60 1.70 -2 -18 0 24.20 4.00 -2 -18 0 21.80 2.50 -2 -17 0 0.30 1.20 -2 -17 0 0.80 1.90 -2 -17 0 -1.40 1.30 -2 -16 0 56.19 3.70 -2 -16 0 54.49 5.40 -2 -16 0 53.19 4.60 -2 -16 0 39.30 4.70 -2 -15 0 24.20 2.80 -2 -15 0 35.20 3.60 -2 -15 0 36.70 3.20 -2 -14 0 49.30 5.30 -2 -14 0 59.09 4.90 -2 -14 0 54.09 3.60 -2 -14 0 48.20 4.10 -2 -13 0 0.50 0.90 -2 -13 0 2.60 1.40 -2 -13 0 1.40 1.00 -2 -13 0 -2.10 1.30 -2 -12 0 7.20 1.40 -2 -12 0 7.00 1.70 -2 -12 0 8.10 1.70 -2 -12 0 8.00 1.80 -2 -11 0 41.20 4.10 -2 -11 0 40.70 3.60 -2 -10 0 125.29 7.20 -2 -10 0 127.09 6.90 -2 -9 0 201.78 9.70 -2 -9 0 204.98 10.10 -2 -8 0 11.30 1.90 -2 -8 0 8.00 1.50 2 7 0 26.50 2.00 2 7 0 35.40 2.30 -2 -7 0 35.20 3.00 -2 -7 0 33.20 2.60 2 6 0 8.40 1.40 -2 -6 0 10.10 1.50 -2 -6 0 9.80 1.90 2 5 0 10.30 1.30 -2 -5 0 12.50 1.90 -2 -5 0 11.90 1.50 2 4 0 64.59 3.30 -2 -4 0 67.49 3.40 -2 -4 0 67.59 3.70 2 3 0 33.10 1.60 2 3 0 33.20 2.00 -2 -3 0 33.10 1.90 -2 -3 0 37.60 2.40 2 2 0 4.10 0.50 2 2 0 4.40 0.90 -2 -2 0 3.40 0.60 -2 -2 0 4.20 0.80 2 1 0 3.70 0.70 2 1 0 3.50 0.50 -2 -1 0 3.80 0.50 -2 -1 0 4.30 0.50 2 0 0 477.95 18.80 2 0 0 487.25 19.00 -2 0 0 454.25 18.80 2 -1 0 0.30 0.20 2 -1 0 0.30 0.20 2 -1 0 0.20 0.30 -2 1 0 0.30 0.20 -2 1 0 0.30 0.30 2 -2 0 30.30 1.70 2 -2 0 31.60 1.70 2 -2 0 32.30 1.60 -2 2 0 30.00 1.80 2 -3 0 3.30 0.60 2 -3 0 2.50 0.50 -2 3 0 2.90 0.60 2 -4 0 263.87 11.00 2 -4 0 257.37 10.90 -2 4 0 259.87 10.90 2 -5 0 2.00 0.80 2 -5 0 2.00 0.60 2 -6 0 38.80 2.60 2 -6 0 39.90 2.80 2 -7 0 59.89 3.70 2 -7 0 63.49 3.90 2 -8 0 6.60 1.30 2 -8 0 7.70 1.50 2 -9 0 4.10 1.10 2 -9 0 4.20 1.30 2 -10 0 127.19 6.90 2 -10 0 131.69 7.40 2 -11 0 15.90 3.00 2 -11 0 8.60 2.00 2 -12 0 41.00 3.70 2 -12 0 34.70 3.90 2 -13 0 -3.40 1.90 2 -13 0 0.70 0.90 2 -13 0 0.80 1.30 2 -13 0 1.20 1.00 2 -13 0 -0.90 0.90 2 -14 0 2.80 0.70 2 -14 0 -0.50 1.80 2 -14 0 3.20 1.10 2 -14 0 3.50 1.30 2 -14 0 2.10 1.20 2 -14 0 4.50 1.60 2 -15 0 37.40 3.60 2 -15 0 38.20 3.00 2 -15 0 34.50 2.00 2 -15 0 38.40 3.00 2 -15 0 37.90 4.40 2 -16 0 28.80 3.40 2 -16 0 13.40 2.60 2 -16 0 21.00 2.20 2 -16 0 21.90 2.50 2 -17 0 1.50 1.10 2 -17 0 1.50 1.50 2 -17 0 0.90 1.30 2 -18 0 10.90 2.50 2 -18 0 8.80 1.70 2 -18 0 8.10 1.30 2 -19 0 -0.10 1.70 2 -19 0 -0.20 1.10 2 -20 0 7.60 1.90 2 -20 0 7.20 1.30 2 -21 0 2.10 1.00 2 -21 0 3.70 1.50 2 -22 0 6.30 0.90 2 -22 0 5.70 1.40 2 -23 0 0.50 0.90 -3 -23 0 0.50 0.90 -3 -22 0 2.20 1.20 -3 -21 0 0.40 0.80 -3 -21 0 1.10 1.40 -3 -20 0 3.10 1.70 -3 -20 0 1.30 1.00 -3 -19 0 2.50 1.70 -3 -19 0 1.20 1.10 -3 -18 0 0.00 1.20 -3 -18 0 0.10 1.60 -3 -17 0 -1.20 1.40 -3 -17 0 0.20 1.90 -3 -17 0 -0.80 1.10 -3 -16 0 0.00 1.50 -3 -16 0 0.80 1.20 -3 -15 0 4.00 1.40 -3 -15 0 5.80 2.00 -3 -15 0 4.50 1.60 -3 -14 0 71.19 5.40 -3 -14 0 67.89 4.10 -3 -14 0 64.49 4.60 -3 -13 0 -0.60 0.90 -3 -13 0 -0.20 1.00 -3 -13 0 -1.10 1.30 -3 -13 0 -0.20 1.10 3 12 0 44.50 2.90 -3 -12 0 39.30 2.90 -3 -12 0 38.80 4.20 -3 -12 0 38.70 3.30 -3 -12 0 51.09 4.00 -3 -11 0 2.10 0.90 -3 -11 0 1.40 1.30 -3 -10 0 3.70 1.20 -3 -10 0 3.30 1.40 3 9 0 85.69 4.60 -3 -9 0 80.39 5.00 -3 -9 0 85.99 5.50 3 8 0 -0.10 0.70 3 8 0 -0.30 0.70 -3 -8 0 0.40 0.70 -3 -8 0 0.50 1.10 3 7 0 38.60 2.70 -3 -7 0 38.20 2.80 -3 -7 0 36.80 3.20 3 6 0 0.10 0.50 -3 -6 0 0.50 0.60 -3 -6 0 0.20 0.80 3 5 0 75.39 3.40 3 5 0 74.89 3.90 -3 -5 0 73.79 3.90 -3 -5 0 74.69 4.30 3 4 0 2.30 0.40 3 4 0 2.60 0.70 -3 -4 0 2.40 0.60 -3 -4 0 2.60 1.00 3 3 0 127.69 5.90 3 3 0 127.29 5.40 -3 -3 0 126.09 5.60 -3 -3 0 134.99 6.30 3 2 0 1.60 0.60 3 2 0 1.50 0.40 -3 -2 0 1.50 0.40 -3 -2 0 1.80 0.40 3 1 0 2274.47 90.19 3 1 0 2263.27 90.59 -3 -1 0 2314.77 90.19 -3 -1 0 2317.87 90.29 3 0 0 12.00 1.30 3 0 0 12.60 1.10 -3 0 0 11.80 1.10 3 -1 0 1210.68 45.20 3 -1 0 1181.58 45.40 -3 1 0 1065.09 45.10 -3 1 0 1109.19 45.20 3 -2 0 0.30 0.40 3 -2 0 0.40 0.40 3 -2 0 0.70 0.50 -3 2 0 0.60 0.50 3 -3 0 217.98 9.10 3 -3 0 212.58 9.10 3 -3 0 224.78 9.00 -3 3 0 210.38 9.20 3 -4 0 28.00 2.00 3 -4 0 30.90 1.90 3 -5 0 106.89 5.40 3 -5 0 111.29 5.20 3 -6 0 0.60 0.80 3 -6 0 0.30 0.60 3 -7 0 124.19 6.20 3 -7 0 124.79 6.40 3 -8 0 25.30 2.90 3 -8 0 20.60 2.40 3 -9 0 6.10 1.40 3 -9 0 4.80 1.20 3 -10 0 1.80 1.20 3 -10 0 1.80 0.80 3 -11 0 49.20 3.80 3 -11 0 49.99 4.40 3 -11 0 36.60 3.10 3 -12 0 1.30 1.30 3 -12 0 0.50 0.60 3 -12 0 -0.10 1.00 3 -12 0 0.70 0.80 3 -12 0 0.70 0.90 3 -13 0 41.40 4.20 3 -13 0 40.90 3.90 3 -13 0 31.50 2.40 3 -13 0 35.60 3.20 3 -13 0 33.20 2.00 3 -14 0 5.90 1.40 3 -14 0 1.40 2.10 3 -14 0 7.00 0.90 3 -14 0 7.40 2.20 3 -14 0 4.90 1.30 3 -15 0 30.60 2.50 3 -15 0 32.90 3.60 3 -15 0 29.80 2.80 3 -15 0 32.50 4.10 3 -15 0 31.60 1.90 -3 15 0 25.50 2.50 3 -16 0 1.40 1.80 3 -16 0 0.20 1.00 3 -16 0 0.70 1.30 3 -16 0 -1.00 1.10 3 -16 0 -0.30 0.70 -3 16 0 -1.30 1.40 3 -17 0 27.10 2.10 3 -17 0 26.70 3.50 3 -17 0 27.80 2.60 3 -18 0 10.20 1.80 3 -18 0 14.30 2.60 3 -19 0 7.00 1.40 3 -19 0 6.10 2.00 3 -20 0 6.00 1.80 3 -20 0 6.00 1.30 3 -21 0 13.00 1.60 3 -21 0 19.30 2.50 3 -22 0 4.10 1.40 3 -22 0 3.70 1.50 -4 -23 0 10.10 1.50 -4 -22 0 0.40 0.70 -4 -22 0 0.80 1.10 -4 -21 0 1.00 0.80 -4 -21 0 0.60 1.30 -4 -20 0 0.90 1.40 -4 -20 0 0.40 0.90 -4 -19 0 13.10 2.50 -4 -19 0 11.50 1.60 -4 -18 0 5.90 2.20 -4 -18 0 5.90 1.40 -4 -17 0 0.30 1.60 -4 -17 0 0.60 1.10 -4 -16 0 36.30 3.00 -4 -16 0 27.80 4.00 -4 -16 0 28.50 3.70 -4 -15 0 3.30 1.40 -4 -15 0 3.50 1.60 -4 -15 0 4.70 2.00 -4 -14 0 74.59 5.10 -4 -14 0 84.39 6.00 -4 -14 0 71.79 4.40 -4 -13 0 2.40 1.10 -4 -13 0 2.00 1.50 -4 -13 0 -0.70 1.60 -4 -13 0 1.40 1.10 -4 -12 0 2.90 1.30 -4 -12 0 0.40 0.90 -4 -12 0 1.80 1.10 -4 -11 0 8.30 1.90 -4 -11 0 9.80 1.80 4 10 0 103.19 5.80 4 10 0 110.19 5.10 -4 -10 0 109.79 6.20 -4 -10 0 102.09 6.60 4 9 0 45.20 3.40 4 9 0 35.60 2.80 4 9 0 47.00 2.50 -4 -9 0 46.20 4.20 -4 -9 0 45.40 3.40 4 8 0 162.18 7.20 4 8 0 170.28 8.10 -4 -8 0 170.28 8.70 -4 -8 0 162.08 8.10 4 7 0 145.39 7.00 4 7 0 139.89 6.10 -4 -7 0 136.19 6.90 -4 -7 0 139.19 7.40 4 6 0 14.30 1.90 4 6 0 13.80 1.10 -4 -6 0 11.40 1.60 -4 -6 0 14.70 2.60 4 5 0 14.30 1.10 4 5 0 13.10 1.80 -4 -5 0 12.90 2.30 -4 -5 0 13.70 1.50 4 4 0 75.59 3.60 4 4 0 81.19 4.30 -4 -4 0 77.49 3.90 -4 -4 0 87.09 4.70 4 3 0 23.00 2.00 4 3 0 23.40 1.40 -4 -3 0 23.60 1.60 -4 -3 0 24.70 1.40 4 2 0 45.60 2.90 4 2 0 49.20 2.40 -4 -2 0 46.80 2.40 -4 -2 0 48.60 2.40 4 1 0 71.79 3.30 4 1 0 72.39 3.80 -4 -1 0 68.49 3.30 -4 -1 0 71.49 3.20 4 0 0 2314.67 91.29 4 0 0 2313.77 90.89 -4 0 0 2287.37 90.99 4 -1 0 144.49 6.30 4 -1 0 147.09 6.60 4 -2 0 700.73 27.20 4 -2 0 682.53 27.00 -4 2 0 633.84 27.10 4 -3 0 78.69 3.90 4 -3 0 85.29 4.10 4 -3 0 84.09 4.00 4 -4 0 110.99 5.10 4 -4 0 110.39 5.20 4 -4 0 114.99 5.20 4 -5 0 18.60 1.70 4 -6 0 82.79 4.40 4 -6 0 79.99 4.70 4 -7 0 35.70 2.80 4 -7 0 34.50 3.30 4 -8 0 13.80 2.10 4 -8 0 15.50 2.70 4 -9 0 85.89 5.40 4 -9 0 81.29 5.00 4 -10 0 70.09 4.70 4 -10 0 70.99 5.00 4 -11 0 4.40 1.60 4 -11 0 4.40 0.70 4 -11 0 4.10 1.60 4 -12 0 4.50 0.70 4 -12 0 5.20 1.50 4 -12 0 2.00 1.40 4 -12 0 3.80 1.30 4 -12 0 3.30 1.40 -4 12 0 0.80 1.40 4 -13 0 0.90 1.00 4 -13 0 0.40 1.40 4 -13 0 2.40 0.70 4 -13 0 2.10 1.00 4 -13 0 0.80 1.60 -4 13 0 2.60 0.90 4 -14 0 31.10 5.20 4 -14 0 40.00 4.30 4 -14 0 39.50 2.30 4 -14 0 41.30 4.00 4 -14 0 42.40 2.80 -4 14 0 32.60 2.50 4 -15 0 15.40 1.40 4 -15 0 18.90 2.40 4 -15 0 10.90 2.20 4 -15 0 18.40 2.00 4 -15 0 18.00 3.00 -4 15 0 15.30 1.90 4 -16 0 87.49 3.90 4 -16 0 84.59 4.40 4 -16 0 91.29 5.70 4 -16 0 83.59 4.80 -4 16 0 81.19 4.20 4 -17 0 31.10 5.10 4 -17 0 29.00 2.20 -4 17 0 27.40 2.10 4 -18 0 0.00 0.90 4 -18 0 1.60 1.80 4 -18 0 -0.80 1.10 -4 18 0 -0.50 0.90 4 -19 0 4.20 1.80 4 -19 0 4.60 1.30 4 -20 0 2.90 1.10 4 -20 0 3.30 1.90 4 -21 0 -0.80 0.70 4 -21 0 0.10 1.10 4 -22 0 2.10 1.20 -5 -23 0 1.10 0.90 -5 -22 0 1.80 0.70 -5 -22 0 3.60 1.20 -5 -21 0 1.60 1.20 -5 -21 0 1.40 0.80 -5 -20 0 1.80 1.50 -5 -20 0 -0.20 0.90 -5 -19 0 9.30 2.10 -5 -19 0 6.00 1.30 -5 -18 0 6.30 1.40 -5 -18 0 9.40 2.30 -5 -17 0 13.20 1.80 -5 -17 0 18.90 3.10 -5 -17 0 7.80 2.10 -5 -16 0 14.00 2.60 -5 -16 0 19.90 2.40 -5 -16 0 20.60 3.20 -5 -15 0 37.30 4.30 -5 -15 0 28.20 2.10 -5 -15 0 33.90 3.70 -5 -15 0 28.80 2.90 -5 -14 0 13.00 2.30 -5 -14 0 15.90 2.70 -5 -14 0 16.80 2.10 -5 -14 0 14.00 1.40 -5 -13 0 11.70 2.40 -5 -13 0 7.30 1.70 -5 -13 0 10.80 1.60 -5 -13 0 6.90 1.60 5 12 0 31.20 3.90 -5 -12 0 42.80 2.90 -5 -12 0 41.10 4.50 -5 -12 0 41.00 3.40 -5 -12 0 53.99 4.20 -5 -12 0 43.00 2.70 5 11 0 0.20 0.90 -5 -11 0 1.50 1.50 -5 -11 0 0.70 1.30 -5 -11 0 1.80 1.00 5 10 0 3.20 1.10 -5 -10 0 3.50 1.50 -5 -10 0 3.90 1.20 5 9 0 9.60 1.60 -5 -9 0 11.20 2.10 -5 -9 0 13.20 2.10 5 8 0 74.59 4.70 -5 -8 0 74.59 5.30 -5 -8 0 69.89 4.40 5 7 0 66.69 4.40 -5 -7 0 67.99 4.90 -5 -7 0 67.49 4.10 5 6 0 24.40 1.70 5 6 0 27.00 2.70 -5 -6 0 24.10 2.20 5 5 0 0.30 0.40 5 5 0 -0.10 0.60 -5 -5 0 0.90 0.50 5 4 0 44.90 3.10 5 4 0 44.00 2.30 -5 -4 0 42.50 2.50 5 3 0 49.70 3.30 -5 -3 0 50.69 2.60 -5 -3 0 47.40 2.60 5 2 0 3.10 0.80 5 2 0 3.70 0.60 -5 -2 0 3.90 0.70 -5 -2 0 5.00 0.90 5 1 0 1701.33 68.19 5 1 0 1718.83 67.59 5 0 0 82.79 3.90 5 0 0 82.79 4.40 -5 0 0 79.09 4.00 5 -1 0 683.93 27.70 5 -1 0 695.03 28.10 5 -2 0 19.20 1.90 5 -2 0 20.00 1.60 5 -3 0 22.50 2.00 5 -3 0 21.90 1.80 5 -4 0 74.59 3.80 5 -4 0 72.39 3.80 5 -5 0 48.80 3.00 5 -5 0 50.89 3.00 5 -6 0 9.60 1.60 5 -6 0 7.40 1.50 5 -7 0 456.15 18.90 5 -7 0 434.76 19.20 5 -8 0 69.79 4.40 5 -8 0 73.79 4.90 5 -9 0 54.39 3.80 5 -9 0 53.89 4.20 5 -10 0 4.20 1.40 5 -10 0 4.90 0.80 5 -10 0 4.00 1.10 5 -11 0 23.40 1.90 5 -11 0 21.10 1.50 5 -11 0 17.60 3.90 5 -11 0 24.20 2.80 5 -12 0 1.50 1.10 5 -12 0 3.10 1.40 5 -12 0 4.10 1.20 5 -12 0 0.80 1.50 5 -12 0 3.50 0.80 -5 12 0 2.60 0.80 5 -13 0 17.70 2.90 5 -13 0 18.20 1.60 5 -13 0 12.70 2.60 5 -13 0 17.40 2.00 5 -13 0 18.40 2.70 -5 13 0 14.30 1.80 5 -14 0 10.50 1.20 5 -14 0 11.20 2.40 5 -14 0 10.50 1.50 5 -15 0 5.50 1.80 5 -15 0 4.20 1.20 5 -15 0 2.20 3.20 5 -15 0 3.50 0.90 -5 15 0 2.50 1.00 5 -16 0 15.90 2.20 5 -16 0 13.80 1.80 5 -16 0 16.90 2.80 5 -16 0 15.10 1.30 -5 16 0 17.00 1.60 5 -17 0 152.78 7.20 5 -17 0 147.79 6.20 5 -17 0 153.38 8.10 5 -17 0 145.69 6.80 -5 17 0 143.69 6.60 5 -18 0 39.90 3.00 5 -18 0 42.80 3.90 -5 18 0 44.00 2.60 5 -19 0 35.40 3.40 5 -19 0 30.50 2.50 -5 19 0 27.10 2.10 5 -20 0 10.20 1.40 5 -20 0 10.10 2.00 5 -21 0 5.80 1.00 5 -21 0 7.50 1.60 5 -22 0 -0.20 0.90 -6 -23 0 -0.70 0.90 -6 -22 0 2.40 1.50 -6 -22 0 1.20 0.60 -6 -21 0 8.50 1.60 -6 -21 0 7.70 1.10 -6 -20 0 1.70 1.60 -6 -19 0 3.30 1.10 -6 -19 0 4.20 1.70 -6 -18 0 17.50 2.30 -6 -18 0 20.20 3.10 -6 -17 0 7.00 2.30 -6 -17 0 10.20 1.80 -6 -16 0 9.10 1.10 -6 -16 0 8.50 2.30 -6 -16 0 7.30 2.00 -6 -16 0 8.80 1.60 -6 -15 0 88.29 6.30 -6 -15 0 77.89 3.90 -6 -15 0 80.89 4.70 -6 -15 0 81.89 5.50 -6 -14 0 0.80 1.20 -6 -14 0 1.70 0.70 -6 -14 0 2.00 1.30 -6 -13 0 25.90 2.50 -6 -13 0 27.50 1.80 -6 -13 0 24.50 3.30 -6 -13 0 28.40 3.50 -6 -12 0 4.10 1.70 -6 -12 0 2.50 1.10 -6 -12 0 4.10 1.10 6 11 0 121.39 7.10 -6 -11 0 121.89 6.00 -6 -11 0 123.89 5.50 -6 -11 0 117.59 6.40 -6 -11 0 123.59 7.00 6 10 0 57.29 4.50 -6 -10 0 62.69 4.30 6 9 0 21.80 2.90 -6 -9 0 22.60 2.50 6 8 0 151.18 9.40 -6 -8 0 144.19 7.40 6 7 0 30.60 3.20 -6 -7 0 28.70 2.60 6 6 0 39.30 3.40 -6 -6 0 39.10 3.10 6 5 0 19.80 1.50 6 5 0 20.80 2.60 -6 -5 0 17.80 1.80 6 4 0 19.50 1.50 6 4 0 20.60 2.40 -6 -4 0 19.70 1.60 6 3 0 20.40 1.50 6 3 0 21.40 2.40 -6 -3 0 20.10 1.50 -6 -3 0 19.50 1.80 6 2 0 61.69 3.10 6 2 0 63.59 3.90 -6 -2 0 58.39 3.20 -6 -2 0 59.49 2.90 6 1 0 156.28 6.80 6 1 0 159.68 7.60 -6 -1 0 152.28 7.30 6 0 0 1503.85 59.79 6 0 0 1507.55 60.39 6 -1 0 557.24 23.00 6 -1 0 547.95 22.40 6 -2 0 217.08 9.20 6 -2 0 208.98 9.60 6 -3 0 0.20 0.60 6 -3 0 0.20 0.60 6 -4 0 93.79 4.70 6 -4 0 91.89 4.80 6 -5 0 -0.10 0.60 6 -7 0 57.09 4.30 6 -8 0 168.48 8.80 6 -9 0 50.89 4.30 6 -10 0 31.10 2.90 6 -10 0 38.40 2.40 -6 10 0 30.10 2.30 6 -11 0 0.30 1.20 6 -11 0 0.50 0.70 6 -11 0 1.80 1.40 6 -11 0 1.50 0.90 -6 11 0 0.30 0.70 6 -12 0 14.60 1.40 6 -12 0 9.40 2.20 6 -12 0 14.70 2.30 6 -12 0 19.10 1.90 -6 12 0 12.30 1.60 6 -13 0 7.40 2.40 6 -13 0 10.70 1.60 -6 13 0 9.60 1.30 6 -14 0 1.10 1.00 6 -14 0 -0.10 0.70 6 -14 0 2.50 2.50 6 -14 0 1.10 1.50 -6 14 0 2.50 0.90 6 -15 0 3.70 1.70 6 -15 0 2.20 1.10 6 -15 0 -0.40 3.70 6 -15 0 2.00 0.80 -6 15 0 2.00 0.90 6 -16 0 9.40 1.60 6 -16 0 10.00 1.80 6 -16 0 8.80 1.10 6 -16 0 8.40 2.10 6 -17 0 44.50 3.90 6 -17 0 43.00 3.10 6 -17 0 39.70 2.10 6 -17 0 42.30 2.70 -6 17 0 46.40 2.70 6 -18 0 8.90 1.40 6 -18 0 11.90 2.30 -6 18 0 11.50 1.30 6 -19 0 0.50 1.50 6 -19 0 -1.10 1.00 -6 19 0 -2.00 0.70 6 -20 0 -0.40 1.20 6 -20 0 1.00 0.90 -6 20 0 -1.80 0.70 6 -21 0 9.60 1.90 6 -21 0 7.40 1.00 -7 -22 0 3.20 1.10 -7 -22 0 2.00 0.60 -7 -21 0 1.20 1.20 -7 -21 0 0.50 0.70 -7 -20 0 1.60 1.30 -7 -20 0 0.40 0.80 -7 -19 0 0.60 0.90 -7 -19 0 0.70 1.40 -7 -18 0 1.20 1.60 -7 -18 0 0.20 1.00 -7 -17 0 -1.20 0.80 -7 -17 0 -0.40 1.50 -7 -17 0 0.80 1.10 -7 -16 0 12.40 1.90 -7 -16 0 10.00 1.20 -7 -16 0 8.80 3.00 -7 -16 0 13.50 2.50 -7 -15 0 65.29 4.00 -7 -15 0 61.99 3.30 -7 -15 0 58.79 5.50 -7 -15 0 67.29 4.90 -7 -14 0 45.70 3.30 -7 -14 0 43.90 2.80 -7 -14 0 47.50 4.10 -7 -13 0 19.30 2.90 -7 -13 0 16.50 1.50 -7 -13 0 18.40 2.20 -7 -13 0 18.40 3.20 7 12 0 -0.20 1.50 -7 -12 0 3.50 1.10 -7 -12 0 0.70 1.50 -7 -12 0 2.70 0.70 -7 -12 0 2.60 1.20 7 11 0 72.09 5.50 -7 -11 0 74.69 4.10 -7 -11 0 73.59 4.30 -7 -11 0 81.99 5.30 7 10 0 -0.80 1.10 -7 -10 0 0.30 0.50 -7 -10 0 1.30 0.80 -7 -10 0 2.60 1.00 7 9 0 10.20 1.90 -7 -9 0 14.40 2.10 7 8 0 145.39 8.00 -7 -8 0 146.39 7.40 7 7 0 641.34 27.60 -7 -7 0 649.54 26.80 7 6 0 38.10 3.60 -7 -6 0 37.90 3.20 7 5 0 439.56 17.90 -7 -5 0 444.46 18.40 7 4 0 4.20 1.20 7 4 0 4.50 0.80 -7 -4 0 4.20 0.80 -7 -4 0 4.20 0.90 7 3 0 521.35 22.10 7 3 0 526.95 21.00 -7 -3 0 499.55 20.90 7 2 0 30.30 2.90 7 2 0 30.40 2.10 7 1 0 23.70 2.60 7 1 0 23.20 1.90 7 0 0 1.40 0.90 7 0 0 0.90 0.60 7 -1 0 1.00 0.60 7 -1 0 -0.20 0.80 7 -2 0 -0.20 0.70 7 -2 0 -0.60 0.70 7 -3 0 39.60 3.20 7 -3 0 41.90 2.80 7 -4 0 32.70 2.60 7 -4 0 31.80 2.80 7 -5 0 0.90 0.80 7 -6 0 32.40 2.60 7 -7 0 273.17 13.00 7 -8 0 1.50 1.30 7 -9 0 55.29 3.10 7 -9 0 54.69 2.90 7 -9 0 63.29 5.30 -7 9 0 51.89 2.90 7 -10 0 59.49 4.90 7 -10 0 54.89 3.20 7 -10 0 54.39 2.90 -7 10 0 50.59 2.90 7 -11 0 0.60 0.70 7 -11 0 0.60 1.40 7 -11 0 0.30 1.20 7 -11 0 -0.70 0.80 -7 11 0 1.60 0.80 7 -12 0 13.20 2.60 7 -12 0 19.00 2.00 7 -12 0 19.50 1.70 7 -12 0 18.60 2.60 -7 12 0 15.50 1.90 7 -13 0 2.90 0.90 7 -13 0 -0.40 2.10 7 -13 0 1.90 1.60 7 -13 0 2.50 1.10 -7 13 0 1.70 1.00 7 -14 0 -0.90 2.80 7 -14 0 2.40 1.10 7 -14 0 3.60 1.70 7 -14 0 3.00 1.00 -7 14 0 3.40 1.00 7 -15 0 6.00 1.00 7 -15 0 5.40 1.90 7 -15 0 6.20 1.30 -7 15 0 6.30 1.20 7 -16 0 37.10 2.80 7 -16 0 40.80 3.80 7 -16 0 40.30 2.30 7 -16 0 37.50 3.00 -7 16 0 40.90 2.60 7 -17 0 26.10 1.70 7 -17 0 27.50 2.60 7 -17 0 29.50 3.30 -7 17 0 34.40 2.20 7 -18 0 1.60 1.70 7 -18 0 1.80 1.20 7 -19 0 -0.60 0.90 7 -19 0 0.50 1.40 -7 19 0 -0.60 0.70 7 -20 0 1.70 1.20 7 -20 0 0.60 1.10 -7 20 0 -0.90 0.60 7 -21 0 -0.90 1.00 -8 -21 0 6.20 1.40 -8 -21 0 6.70 0.90 -8 -20 0 7.80 1.60 -8 -20 0 7.40 1.20 -8 -19 0 8.30 1.30 -8 -19 0 15.50 2.40 -8 -18 0 16.40 2.10 -8 -18 0 18.50 2.80 -8 -17 0 170.98 7.70 -8 -17 0 148.79 6.80 -8 -17 0 159.78 8.20 -8 -16 0 6.50 2.00 -8 -16 0 6.70 0.90 -8 -16 0 1.80 2.40 -8 -16 0 7.80 1.60 -8 -15 0 8.60 1.00 -8 -15 0 12.80 2.50 -8 -15 0 7.30 1.90 -8 -15 0 11.10 1.80 -8 -14 0 5.50 1.00 -8 -14 0 3.60 1.70 -8 -14 0 3.60 1.50 -8 -14 0 6.10 1.60 -8 -13 0 45.10 3.30 -8 -13 0 41.20 4.10 -8 -13 0 43.90 2.70 -8 -13 0 48.00 4.40 -8 -12 0 0.00 1.00 -8 -12 0 0.60 1.40 -8 -12 0 -0.30 0.50 -8 -12 0 0.30 1.10 8 11 0 26.00 4.20 -8 -11 0 27.10 2.50 -8 -11 0 33.70 3.40 -8 -11 0 32.30 2.00 -8 -11 0 30.40 3.00 8 10 0 92.19 6.50 -8 -10 0 102.29 5.10 -8 -10 0 99.79 4.70 -8 -10 0 111.39 6.10 -8 -10 0 96.29 5.50 8 9 0 67.39 5.20 -8 -9 0 73.19 4.50 -8 -9 0 59.49 3.60 -8 -9 0 63.49 3.30 8 8 0 20.40 3.10 -8 -8 0 22.30 2.40 8 7 0 636.94 27.70 -8 -7 0 646.04 26.70 8 6 0 49.99 2.70 8 6 0 48.10 4.20 -8 -6 0 50.19 3.20 8 5 0 0.70 0.60 8 5 0 0.60 1.00 -8 -5 0 -0.40 0.50 8 4 0 0.10 0.50 8 4 0 0.50 0.90 -8 -4 0 0.10 0.50 8 3 0 14.40 2.70 8 3 0 14.00 1.60 8 2 0 38.40 2.60 8 2 0 41.00 3.70 8 1 0 39.80 4.10 8 1 0 35.70 2.50 8 0 0 58.49 3.40 8 0 0 63.49 4.40 8 -1 0 59.19 3.50 8 -1 0 60.09 4.30 8 -2 0 0.30 0.90 8 -3 0 79.39 4.90 8 -3 0 78.99 4.40 8 -4 0 76.69 4.70 8 -4 0 76.39 4.40 8 -5 0 68.09 4.40 8 -6 0 30.60 2.70 8 -7 0 0.80 1.20 8 -8 0 242.18 10.40 8 -8 0 235.78 10.10 8 -8 0 259.07 12.30 -8 8 0 225.68 10.10 8 -9 0 176.98 8.80 8 -9 0 199.48 10.30 8 -9 0 187.98 8.00 8 -9 0 188.28 8.30 8 -9 0 180.48 7.90 -8 9 0 188.08 8.10 8 -10 0 2.90 0.80 8 -10 0 2.50 0.80 8 -10 0 1.50 0.90 8 -10 0 2.70 1.30 8 -10 0 0.70 1.30 -8 10 0 2.50 0.80 8 -11 0 21.60 1.80 8 -11 0 20.90 2.70 8 -11 0 20.50 2.10 -8 11 0 21.80 1.90 8 -12 0 0.50 1.40 8 -12 0 -0.60 0.90 8 -12 0 -1.30 1.50 8 -12 0 0.00 0.80 -8 12 0 -0.90 0.90 8 -13 0 15.80 2.10 8 -13 0 17.50 2.80 8 -13 0 19.40 1.90 -8 13 0 21.90 2.10 8 -14 0 2.10 1.10 8 -14 0 2.00 0.90 8 -14 0 -2.00 2.60 8 -14 0 0.50 1.70 -8 14 0 2.70 0.90 8 -15 0 1.10 1.00 8 -16 0 -0.10 0.70 8 -16 0 1.20 1.60 -8 16 0 0.60 0.80 8 -17 0 4.00 1.70 8 -17 0 5.60 1.40 8 -17 0 3.70 0.80 -8 17 0 4.90 1.00 8 -18 0 4.10 1.70 8 -18 0 5.40 1.60 -8 18 0 6.30 1.00 8 -19 0 13.00 1.80 8 -19 0 16.90 2.10 -8 19 0 15.30 1.30 8 -20 0 0.10 0.80 8 -20 0 -0.10 1.00 -8 20 0 -0.40 0.60 -9 -21 0 1.20 0.60 -9 -21 0 -1.10 1.00 -9 -20 0 3.70 0.90 -9 -20 0 3.80 1.40 -9 -19 0 9.00 1.80 -9 -18 0 29.30 1.70 -9 -18 0 38.00 2.70 -9 -18 0 32.70 3.10 -9 -17 0 16.90 1.30 -9 -17 0 19.20 2.80 -9 -17 0 15.60 2.10 -9 -16 0 2.60 1.20 -9 -16 0 3.40 1.70 -9 -16 0 0.80 0.60 -9 -15 0 13.50 1.30 -9 -15 0 11.90 1.80 -9 -15 0 13.50 2.40 -9 -14 0 5.10 2.00 -9 -14 0 10.50 1.70 -9 -14 0 7.70 2.10 -9 -14 0 9.70 1.20 -9 -13 0 -1.00 1.40 -9 -13 0 -1.10 0.90 -9 -13 0 0.40 1.50 -9 -13 0 -0.30 0.60 9 12 0 5.30 1.90 -9 -12 0 8.00 1.10 -9 -12 0 6.60 1.80 -9 -12 0 9.00 2.00 -9 -11 0 15.00 2.40 -9 -11 0 16.50 2.10 -9 -11 0 17.80 1.50 -9 -11 0 15.80 2.40 9 10 0 25.90 3.90 -9 -10 0 20.00 3.80 -9 -10 0 27.80 1.90 -9 -10 0 31.20 2.30 9 9 0 53.79 5.10 -9 -9 0 58.69 2.90 -9 -9 0 52.59 3.30 -9 -9 0 50.99 3.80 9 8 0 45.00 4.30 -9 -8 0 36.80 2.60 -9 -8 0 40.70 3.00 -9 -8 0 34.20 2.20 9 7 0 -0.50 1.00 -9 -7 0 0.30 0.50 -9 -7 0 -0.30 0.60 9 6 0 195.28 8.50 9 6 0 200.68 10.60 -9 -6 0 200.58 9.10 9 5 0 15.10 2.80 9 5 0 11.80 1.50 -9 -5 0 10.80 1.60 9 4 0 6.80 1.50 9 4 0 10.20 1.40 9 3 0 79.19 4.10 9 3 0 82.59 5.60 9 2 0 16.70 2.90 9 2 0 19.20 1.90 9 1 0 999.00 40.70 9 1 0 1024.10 42.10 9 0 0 222.18 11.00 9 -1 0 208.28 10.30 9 -1 0 198.78 9.20 9 -2 0 1.40 0.90 9 -2 0 1.90 1.00 9 -3 0 358.76 15.40 9 -3 0 354.06 16.00 9 -4 0 2.00 1.00 9 -4 0 2.40 1.10 9 -5 0 13.90 2.60 9 -6 0 15.90 1.80 9 -6 0 15.40 1.50 9 -6 0 10.10 1.60 9 -6 0 18.30 1.80 -9 6 0 12.20 1.40 9 -7 0 337.57 15.00 9 -7 0 280.37 12.40 9 -7 0 292.87 13.00 9 -8 0 5.90 1.30 9 -8 0 7.30 1.00 9 -8 0 7.70 1.60 9 -9 0 60.59 5.20 9 -9 0 53.39 2.80 9 -9 0 54.89 3.30 9 -9 0 55.39 3.00 9 -9 0 51.99 3.80 -9 9 0 48.30 3.10 -9 9 0 55.29 3.10 9 -10 0 1.40 0.70 9 -10 0 1.00 1.30 9 -10 0 0.80 0.90 9 -10 0 0.90 1.50 9 -10 0 1.50 0.80 -9 10 0 0.20 0.80 9 -11 0 107.09 5.40 9 -11 0 111.89 5.10 9 -11 0 113.79 7.90 9 -11 0 106.69 6.20 9 -11 0 92.19 4.80 -9 11 0 113.69 5.30 9 -12 0 8.30 1.90 9 -12 0 8.10 1.30 9 -12 0 5.60 1.50 -9 12 0 6.90 1.30 9 -13 0 1.90 0.90 9 -13 0 1.80 1.50 -9 13 0 0.60 0.90 9 -14 0 -0.50 0.90 9 -14 0 1.10 1.50 9 -14 0 -1.70 3.30 -9 14 0 0.20 0.80 9 -15 0 3.20 1.60 9 -15 0 3.60 0.90 -9 15 0 5.00 1.10 9 -16 0 -0.40 1.40 9 -16 0 -0.10 0.70 -9 16 0 0.10 0.80 9 -17 0 29.80 1.80 9 -17 0 31.40 3.50 9 -17 0 33.40 2.60 -9 17 0 30.70 2.20 9 -18 0 0.60 1.00 9 -18 0 -0.70 1.20 -9 18 0 0.40 0.70 9 -19 0 -1.10 1.00 -9 19 0 -0.30 0.90 -9 20 0 1.10 0.60 -10 -21 0 0.40 0.50 -10 -20 0 3.40 1.20 -10 -20 0 5.30 0.90 -10 -19 0 1.00 1.30 -10 -19 0 0.20 0.80 -10 -18 0 3.50 1.10 -10 -18 0 2.10 0.60 -10 -18 0 3.90 1.90 -10 -17 0 2.20 1.00 -10 -17 0 2.00 1.50 -10 -17 0 2.10 0.60 -10 -16 0 5.50 1.70 -10 -16 0 3.40 0.80 -10 -16 0 3.90 1.20 -10 -15 0 11.00 1.70 -10 -15 0 10.60 1.40 -10 -14 0 30.80 2.00 -10 -14 0 27.50 2.90 -10 -14 0 28.00 2.60 -10 -13 0 0.70 1.50 -10 -13 0 1.70 0.70 -10 -13 0 -1.60 1.80 -10 -13 0 0.30 1.10 -10 -12 0 0.10 1.00 -10 -12 0 -0.30 0.60 -10 -12 0 -0.70 1.40 -10 -12 0 1.90 1.50 -10 -11 0 15.80 2.40 -10 -11 0 19.10 1.70 -10 -11 0 16.40 2.70 -10 -11 0 18.60 3.00 10 10 0 0.10 1.50 -10 -10 0 1.90 1.10 -10 -10 0 1.80 1.60 -10 -10 0 0.20 0.90 -10 -10 0 -1.20 2.00 -10 -10 0 2.30 0.70 10 9 0 10.50 2.30 -10 -9 0 11.50 1.80 -10 -9 0 13.20 1.80 -10 -9 0 8.90 1.90 -10 -9 0 14.70 1.40 -10 -9 0 14.80 1.70 10 8 0 191.38 11.00 -10 -8 0 207.18 8.60 -10 -8 0 207.68 9.50 -10 -8 0 184.98 8.80 10 7 0 109.39 7.30 -10 -7 0 112.19 5.40 -10 -7 0 112.49 5.80 10 6 0 3.40 1.40 -10 -6 0 4.30 0.90 -10 -6 0 4.10 1.00 10 5 0 -0.10 1.00 10 5 0 -0.90 0.60 10 4 0 12.70 1.60 10 4 0 16.40 3.10 10 3 0 49.99 3.10 10 3 0 53.89 4.70 10 2 0 542.95 22.80 10 2 0 539.85 24.00 10 1 0 58.19 3.50 10 1 0 55.69 4.60 10 0 0 18.60 3.00 10 0 0 18.90 2.10 10 -1 0 74.29 4.30 10 -1 0 76.79 5.30 10 -2 0 268.07 12.20 10 -2 0 281.47 13.30 10 -3 0 226.58 10.40 10 -3 0 222.78 11.20 10 -4 0 58.29 4.40 10 -4 0 45.70 2.60 -10 4 0 47.90 2.60 -10 4 0 47.20 2.80 10 -5 0 1.50 0.70 10 -5 0 1.80 0.70 10 -5 0 -0.10 0.90 -10 5 0 1.10 0.60 10 -6 0 36.60 3.80 10 -6 0 39.20 2.20 10 -6 0 39.00 2.60 -10 6 0 38.80 2.30 -10 6 0 35.20 2.30 10 -7 0 2.70 1.00 10 -7 0 1.80 0.80 10 -7 0 2.00 1.60 -10 7 0 3.00 0.90 -10 7 0 0.10 1.00 10 -8 0 161.58 7.10 10 -8 0 158.78 6.90 10 -8 0 165.98 9.50 10 -8 0 150.78 7.70 -10 8 0 158.08 7.10 -10 8 0 153.68 7.00 10 -9 0 1.10 0.90 10 -9 0 0.30 1.60 10 -9 0 0.40 0.80 10 -9 0 0.70 1.50 -10 9 0 0.90 0.90 -10 9 0 3.10 0.90 10 -10 0 19.70 1.90 10 -10 0 12.90 2.90 10 -10 0 19.70 2.70 10 -10 0 17.70 1.70 -10 10 0 16.40 2.00 -10 10 0 16.60 2.00 10 -11 0 0.10 1.30 10 -11 0 -0.50 1.70 10 -11 0 0.40 0.90 10 -11 0 0.90 0.80 -10 11 0 0.50 1.00 10 -12 0 6.70 1.20 10 -12 0 6.30 1.90 -10 12 0 8.80 1.40 10 -13 0 75.79 3.90 10 -13 0 63.99 4.60 -10 13 0 75.29 3.90 10 -14 0 4.10 1.50 10 -14 0 2.60 0.90 -10 14 0 2.80 1.00 10 -15 0 9.80 2.00 10 -15 0 14.30 1.60 -10 15 0 14.50 1.70 10 -16 0 1.10 0.80 10 -16 0 0.80 1.40 -10 16 0 0.60 0.80 10 -17 0 -0.50 1.00 10 -17 0 0.20 0.60 10 -17 0 -2.30 1.20 -10 17 0 -0.60 0.70 10 -18 0 4.80 1.40 10 -18 0 7.50 1.20 -10 18 0 6.10 0.90 10 -19 0 -0.20 0.70 -10 19 0 0.40 0.60 -11 -20 0 1.00 0.60 -11 -19 0 8.50 1.50 -11 -18 0 0.50 0.50 -11 -18 0 1.50 0.90 -11 -18 0 -0.40 1.30 -11 -17 0 1.00 0.90 -11 -17 0 1.00 0.60 -11 -16 0 1.80 1.20 -11 -16 0 0.10 1.40 -11 -16 0 -0.20 0.50 -11 -15 0 11.80 2.10 -11 -15 0 15.70 1.40 -11 -15 0 19.40 2.20 -11 -14 0 7.30 1.10 -11 -14 0 5.50 1.70 -11 -14 0 5.50 1.40 -11 -13 0 12.10 1.70 -11 -13 0 8.60 1.90 -11 -13 0 13.70 1.40 -11 -12 0 -0.40 1.00 -11 -12 0 0.20 1.50 -11 -12 0 0.90 0.70 -11 -11 0 16.00 1.50 -11 -11 0 15.70 2.10 11 10 0 33.30 4.90 -11 -10 0 32.40 2.70 -11 -10 0 34.80 2.40 -11 -10 0 37.60 3.50 11 9 0 77.59 6.60 -11 -9 0 83.09 4.40 -11 -9 0 80.59 4.50 -11 -9 0 94.69 4.30 11 8 0 10.50 2.30 -11 -8 0 14.80 1.90 -11 -8 0 17.00 1.50 11 7 0 36.20 4.40 -11 -7 0 39.00 2.20 -11 -7 0 34.90 2.60 -11 -7 0 35.10 2.60 11 6 0 180.28 10.20 -11 -6 0 165.18 7.70 -11 -6 0 157.58 7.10 -11 -6 0 184.48 7.60 -11 -5 0 2.20 0.90 -11 -5 0 0.40 0.70 -11 -5 0 0.60 0.50 11 4 0 0.00 1.00 11 4 0 -1.10 0.70 -11 -4 0 0.80 0.50 -11 -4 0 0.80 0.50 -11 -4 0 0.40 0.70 11 3 0 4.20 1.50 11 3 0 2.80 0.90 -11 -3 0 3.30 0.90 -11 -3 0 3.00 0.70 -11 -3 0 3.40 0.70 11 2 0 57.09 3.50 11 2 0 60.49 5.00 -11 -2 0 49.99 3.10 -11 -2 0 53.09 2.80 11 1 0 133.29 6.40 11 1 0 141.29 8.10 -11 -1 0 120.09 5.90 -11 -1 0 123.99 5.70 11 0 0 -0.10 0.60 11 0 0 -1.10 0.90 -11 0 0 0.50 0.70 -11 0 0 0.40 0.50 11 -1 0 27.60 1.90 11 -1 0 36.60 4.00 11 -1 0 33.90 2.80 -11 1 0 27.50 2.10 -11 1 0 29.80 2.00 11 -2 0 1.70 1.20 11 -2 0 0.20 0.60 11 -2 0 0.30 0.80 -11 2 0 1.70 0.80 -11 2 0 1.70 0.60 -11 2 0 0.40 0.60 11 -3 0 1.90 1.30 -11 3 0 2.70 0.80 -11 3 0 2.90 0.60 11 -4 0 34.90 4.00 11 -4 0 32.30 2.10 11 -4 0 36.00 2.40 -11 4 0 36.00 2.20 -11 4 0 35.80 2.30 11 -5 0 -0.30 0.70 11 -5 0 -0.60 0.60 11 -5 0 0.70 1.30 -11 5 0 1.40 0.70 -11 5 0 -0.30 0.70 11 -6 0 4.90 1.60 11 -6 0 5.60 1.00 11 -6 0 6.70 1.10 -11 6 0 6.50 1.10 -11 6 0 6.70 1.10 11 -7 0 162.18 9.60 11 -7 0 157.28 6.90 11 -7 0 141.99 7.60 11 -7 0 154.48 6.80 -11 7 0 156.78 6.90 -11 7 0 146.89 7.00 11 -8 0 1.00 0.80 11 -8 0 2.30 0.80 11 -8 0 2.20 1.70 11 -8 0 1.30 1.60 -11 8 0 2.30 1.20 -11 8 0 2.20 0.90 11 -9 0 6.80 1.10 11 -9 0 6.90 1.90 11 -9 0 3.90 2.10 11 -9 0 8.00 1.30 -11 9 0 5.60 1.10 -11 9 0 4.70 1.10 11 -10 0 5.50 1.20 11 -10 0 1.20 1.90 11 -10 0 5.70 1.70 11 -10 0 5.30 1.00 -11 10 0 4.50 1.20 11 -11 0 155.28 6.60 11 -11 0 128.99 7.20 11 -11 0 142.19 6.20 -11 11 0 142.69 6.70 -11 11 0 145.99 6.70 11 -12 0 -0.40 1.70 11 -12 0 0.80 1.00 11 -12 0 -1.30 1.40 -11 12 0 1.80 1.00 11 -13 0 1.20 1.00 11 -13 0 1.40 1.40 -11 13 0 1.80 0.90 11 -14 0 7.40 1.90 11 -14 0 7.00 1.20 -11 14 0 6.50 1.10 11 -15 0 -0.20 0.70 -11 15 0 0.40 0.90 11 -16 0 16.80 1.50 11 -16 0 13.40 2.00 11 -16 0 16.40 2.20 -11 16 0 18.10 1.70 11 -17 0 1.30 0.60 11 -17 0 0.80 1.40 11 -17 0 1.20 0.90 -11 17 0 1.90 0.80 11 -18 0 -0.20 0.80 -11 18 0 0.70 0.70 -12 -20 0 0.70 0.50 -12 -19 0 0.00 0.70 -12 -18 0 2.80 0.90 -12 -17 0 15.00 1.80 -12 -17 0 14.80 1.20 -12 -16 0 3.70 1.90 -12 -16 0 5.20 0.90 -12 -16 0 8.00 1.40 -12 -15 0 13.20 1.90 -12 -15 0 21.30 2.20 -12 -15 0 18.30 1.50 -12 -14 0 2.20 1.10 -12 -14 0 0.90 1.40 -12 -14 0 3.00 0.80 -12 -13 0 10.40 2.10 -12 -13 0 12.50 1.70 -12 -13 0 15.50 1.50 -12 -12 0 5.00 1.00 -12 -12 0 0.40 1.50 -12 -12 0 4.40 1.20 -12 -11 0 -1.00 1.50 -12 -11 0 0.00 1.00 -12 -11 0 -0.40 0.60 -12 -10 0 0.00 0.60 -12 -10 0 1.40 1.00 12 9 0 66.29 6.70 -12 -9 0 79.69 3.90 -12 -9 0 75.99 4.30 12 8 0 51.59 5.50 -12 -8 0 51.19 2.50 -12 -8 0 53.39 3.30 -12 -8 0 58.09 3.10 -12 -8 0 54.19 3.40 12 7 0 8.00 2.00 -12 -7 0 11.80 1.30 -12 -7 0 8.10 1.40 -12 -7 0 8.40 0.90 12 6 0 32.70 4.60 12 6 0 25.40 2.10 -12 -6 0 34.30 2.20 -12 -6 0 31.20 2.40 12 5 0 1.70 1.30 12 5 0 2.10 0.80 -12 -5 0 1.10 0.50 -12 -5 0 0.90 0.80 -12 -5 0 0.50 0.60 12 4 0 12.20 1.50 12 4 0 9.70 1.50 12 4 0 10.60 2.30 -12 -4 0 18.00 1.90 -12 -4 0 15.60 1.40 12 3 0 0.40 1.40 12 3 0 -0.50 0.90 12 3 0 0.60 0.60 -12 -3 0 1.20 0.60 -12 -3 0 0.60 0.50 -12 -3 0 0.70 0.70 12 2 0 4.80 1.00 12 2 0 3.50 1.50 12 2 0 2.80 1.10 -12 -2 0 4.60 1.00 -12 -2 0 5.00 0.80 -12 -2 0 4.80 0.90 12 1 0 58.99 5.20 12 1 0 60.89 3.30 12 1 0 47.40 3.60 -12 -1 0 52.39 2.80 -12 -1 0 50.79 3.20 -12 -1 0 51.29 2.80 12 0 0 6.40 1.50 12 0 0 6.50 1.80 12 0 0 7.90 1.10 -12 0 0 11.30 1.20 -12 0 0 9.00 1.10 -12 0 0 5.60 0.90 -12 0 0 5.80 1.10 12 -1 0 38.50 2.40 -12 1 0 40.40 2.60 -12 1 0 39.60 2.40 12 -2 0 2.40 0.90 12 -2 0 2.60 0.80 -12 2 0 2.50 0.80 -12 2 0 2.00 0.70 -12 2 0 2.90 0.80 12 -3 0 -0.10 0.70 12 -3 0 1.00 0.90 -12 3 0 -0.30 0.70 -12 3 0 0.20 0.70 12 -4 0 1.80 0.90 12 -4 0 1.20 0.80 -12 4 0 1.80 0.80 -12 4 0 1.70 0.90 12 -5 0 1.30 2.30 12 -5 0 7.00 1.10 12 -5 0 11.20 1.50 -12 5 0 6.40 1.20 -12 5 0 7.30 1.20 12 -6 0 22.80 1.90 12 -6 0 20.00 2.00 -12 6 0 22.50 2.00 -12 6 0 22.20 2.10 12 -7 0 7.50 1.20 12 -7 0 7.20 1.30 -12 7 0 7.60 1.30 -12 7 0 8.40 1.30 12 -8 0 21.00 2.40 12 -8 0 21.60 1.90 12 -8 0 19.90 3.10 -12 8 0 18.60 2.10 -12 8 0 21.60 2.00 12 -9 0 6.50 2.00 12 -9 0 4.80 2.10 12 -9 0 7.70 1.40 12 -9 0 9.70 1.20 -12 9 0 9.80 1.40 -12 9 0 8.90 1.40 12 -10 0 22.20 1.80 12 -10 0 27.40 2.20 12 -10 0 19.90 2.70 -12 10 0 24.00 2.10 -12 10 0 25.60 2.20 12 -11 0 4.90 0.80 12 -11 0 -0.50 1.70 12 -11 0 3.70 1.10 -12 11 0 3.90 1.00 -12 11 0 4.00 1.00 12 -12 0 45.90 2.80 12 -12 0 36.50 3.30 -12 12 0 47.40 3.00 -12 12 0 44.00 2.80 12 -13 0 12.90 2.10 12 -13 0 11.60 1.40 -12 13 0 14.40 1.80 12 -14 0 -2.70 1.50 12 -14 0 -0.40 0.80 -12 14 0 0.20 0.90 12 -15 0 6.80 1.70 12 -15 0 5.00 1.00 -12 15 0 7.20 1.10 12 -16 0 3.50 0.80 12 -16 0 2.10 1.00 -12 16 0 2.80 0.90 12 -17 0 -1.50 1.40 12 -17 0 0.20 0.50 -12 17 0 0.40 0.70 -12 18 0 0.30 0.50 -13 -19 0 3.10 0.70 -13 -18 0 0.40 0.40 -13 -18 0 2.70 0.90 -13 -17 0 3.60 0.70 -13 -17 0 4.80 1.10 -13 -16 0 4.30 0.80 -13 -16 0 4.20 1.10 -13 -15 0 -0.60 1.20 -13 -15 0 1.50 1.00 -13 -15 0 0.60 0.60 -13 -14 0 0.30 0.60 -13 -14 0 0.00 0.80 -13 -13 0 16.20 2.20 -13 -13 0 23.70 2.30 -13 -13 0 25.00 1.80 -13 -12 0 -0.30 0.90 -13 -12 0 -1.70 2.20 -13 -12 0 -0.60 0.70 -13 -11 0 14.70 3.20 -13 -11 0 21.20 2.30 -13 -11 0 22.80 1.80 -13 -10 0 9.30 1.20 -13 -10 0 8.30 1.50 -13 -10 0 10.70 1.50 -13 -9 0 45.00 3.10 -13 -9 0 43.70 3.00 -13 -9 0 45.70 2.70 13 8 0 37.20 5.70 -13 -8 0 41.40 2.50 -13 -8 0 36.30 2.80 13 7 0 42.00 2.70 13 7 0 36.50 5.10 -13 -7 0 45.20 2.60 -13 -7 0 46.20 2.90 -13 -7 0 39.40 3.00 -13 -7 0 40.80 2.10 13 6 0 9.70 1.30 13 6 0 6.50 2.10 -13 -6 0 9.70 1.10 -13 -6 0 7.00 2.10 -13 -6 0 9.80 1.30 13 5 0 15.50 1.70 13 5 0 9.80 2.40 -13 -5 0 14.40 1.80 -13 -5 0 17.00 1.60 -13 -5 0 13.90 1.30 13 4 0 0.30 1.40 13 4 0 1.10 0.70 -13 -4 0 0.40 0.80 -13 -4 0 -0.30 0.60 13 3 0 15.70 1.60 13 3 0 10.20 2.30 -13 -3 0 17.20 1.90 -13 -3 0 14.40 1.50 13 2 0 0.10 0.70 13 2 0 -1.10 1.30 -13 -2 0 1.00 0.90 -13 -2 0 0.90 0.60 -13 -2 0 0.00 0.60 13 1 0 1.80 1.50 13 1 0 3.10 0.90 -13 -1 0 2.50 0.90 -13 -1 0 2.80 0.70 -13 -1 0 2.50 0.70 13 0 0 115.39 8.00 13 0 0 112.09 5.10 -13 0 0 110.09 5.10 -13 0 0 112.09 5.40 -13 0 0 100.29 4.80 13 -1 0 30.20 2.10 13 -1 0 33.60 3.20 13 -1 0 25.60 4.40 -13 1 0 31.50 2.40 -13 1 0 28.80 2.00 -13 1 0 25.50 1.80 13 -2 0 1.70 1.60 13 -2 0 2.70 0.80 13 -2 0 2.40 1.00 -13 2 0 0.60 0.80 -13 2 0 3.30 0.90 13 -3 0 7.20 1.20 13 -3 0 9.40 1.30 13 -3 0 5.60 2.40 -13 3 0 7.60 1.10 -13 3 0 6.70 1.10 -13 3 0 7.20 1.20 13 -4 0 1.40 2.00 13 -4 0 2.90 1.00 -13 4 0 3.90 0.90 -13 4 0 3.90 1.00 13 -5 0 -1.80 2.30 13 -5 0 0.40 0.80 -13 5 0 1.30 0.90 -13 5 0 0.10 0.80 13 -6 0 -0.20 0.90 13 -6 0 0.50 0.80 13 -6 0 0.30 1.80 -13 6 0 0.60 0.90 -13 6 0 0.00 0.80 13 -7 0 -2.00 1.70 13 -7 0 0.30 0.80 13 -7 0 1.40 1.00 -13 7 0 1.30 1.00 -13 7 0 0.70 0.90 13 -8 0 12.10 2.90 13 -8 0 19.30 1.70 13 -8 0 19.80 2.10 -13 8 0 19.30 2.00 -13 8 0 17.90 2.00 13 -9 0 0.80 0.80 13 -9 0 -0.20 2.00 13 -9 0 1.80 1.00 -13 9 0 2.30 1.00 -13 9 0 2.70 1.00 13 -10 0 17.10 1.90 13 -10 0 16.10 2.10 -13 10 0 16.90 1.90 -13 10 0 13.30 2.30 13 -11 0 3.70 1.10 13 -11 0 3.00 0.70 -13 11 0 3.90 1.10 -13 11 0 1.80 0.90 13 -12 0 0.10 0.90 -13 12 0 0.40 0.80 -13 12 0 -0.40 1.00 13 -13 0 2.80 1.00 -13 13 0 3.10 1.00 13 -14 0 0.70 0.80 -13 14 0 1.00 0.80 13 -15 0 4.20 0.80 -13 15 0 3.30 0.90 13 -16 0 1.70 0.90 13 -16 0 1.90 0.60 -13 16 0 2.70 0.80 13 -17 0 -1.60 0.90 -14 -19 0 1.90 0.60 -14 -18 0 1.40 1.10 -14 -18 0 0.90 0.40 -14 -17 0 2.10 0.80 -14 -17 0 1.00 0.40 -14 -16 0 2.80 1.00 -14 -16 0 2.80 0.60 -14 -15 0 -0.50 0.80 -14 -15 0 0.60 0.60 -14 -14 0 1.40 0.70 -14 -14 0 0.40 0.90 -14 -13 0 0.10 0.90 -14 -13 0 -0.40 0.50 -14 -12 0 4.40 0.90 -14 -12 0 3.50 1.20 -14 -11 0 73.19 5.60 -14 -11 0 81.19 4.40 -14 -10 0 14.80 1.70 -14 -10 0 14.80 1.60 -14 -10 0 15.10 2.00 -14 -9 0 27.90 2.30 -14 -9 0 34.10 2.80 -14 -9 0 33.20 2.20 14 8 0 4.10 1.20 -14 -8 0 6.40 1.00 -14 -8 0 6.80 1.40 -14 -8 0 8.00 1.30 -14 -8 0 5.80 0.70 14 7 0 -2.40 0.90 -14 -7 0 -0.30 0.40 -14 -7 0 0.30 0.70 -14 -7 0 1.10 0.90 -14 -7 0 1.10 1.10 14 6 0 0.80 0.90 -14 -6 0 0.20 1.00 -14 -6 0 0.00 0.50 -14 -6 0 0.00 0.60 14 5 0 35.40 5.50 14 5 0 39.50 3.50 -14 -5 0 44.40 3.10 -14 -5 0 45.80 2.70 -14 -5 0 40.80 2.30 14 4 0 2.50 1.90 -14 -4 0 5.60 0.90 -14 -4 0 4.90 1.20 -14 -4 0 5.70 1.00 14 3 0 24.80 4.70 14 3 0 26.90 2.30 -14 -3 0 31.30 2.00 -14 -3 0 30.40 3.00 -14 -3 0 32.30 2.60 14 2 0 21.70 2.40 -14 -2 0 17.20 1.70 -14 -2 0 21.20 1.80 -14 -2 0 21.40 2.20 14 1 0 49.50 7.60 -14 -1 0 40.30 2.80 -14 -1 0 37.00 2.40 -14 -1 0 43.40 2.60 14 0 0 6.30 1.20 14 0 0 3.90 1.90 -14 0 0 6.10 1.00 -14 0 0 6.50 1.10 -14 0 0 6.40 1.40 14 -1 0 3.50 1.30 14 -1 0 -2.50 1.90 14 -1 0 1.80 0.80 -14 1 0 1.00 0.80 -14 1 0 0.40 0.80 -14 1 0 1.50 1.00 -14 1 0 0.10 0.90 14 -2 0 2.30 1.10 14 -2 0 1.40 0.90 -14 2 0 0.20 0.70 -14 2 0 0.60 0.80 14 -3 0 7.00 1.50 14 -3 0 3.90 3.00 14 -3 0 6.40 1.20 -14 3 0 7.10 1.00 -14 3 0 7.70 1.30 14 -4 0 43.10 2.70 14 -4 0 44.90 3.00 14 -4 0 39.20 6.90 -14 4 0 47.90 2.90 -14 4 0 44.60 2.70 14 -5 0 20.50 2.20 14 -5 0 18.90 1.80 -14 5 0 16.60 1.80 -14 5 0 19.00 2.00 14 -6 0 2.80 1.40 14 -6 0 1.50 0.90 14 -6 0 0.70 2.00 -14 6 0 2.10 0.90 -14 6 0 0.50 0.90 14 -7 0 16.00 2.10 14 -7 0 17.20 1.80 -14 7 0 18.50 1.90 -14 7 0 15.70 1.90 14 -8 0 10.90 1.80 14 -8 0 7.30 1.10 -14 8 0 9.10 1.40 -14 8 0 8.90 1.40 14 -9 0 -1.20 0.80 14 -9 0 2.20 0.90 -14 9 0 -0.30 0.70 -14 9 0 0.00 1.40 14 -10 0 32.30 2.40 14 -10 0 29.90 2.00 -14 10 0 33.50 2.40 -14 10 0 31.80 2.40 14 -11 0 17.60 1.90 14 -11 0 14.80 1.30 -14 11 0 15.70 1.90 -14 11 0 15.90 1.80 14 -12 0 -0.60 0.80 -14 12 0 0.20 0.90 -14 12 0 -0.90 0.80 14 -13 0 0.50 0.80 -14 13 0 2.20 1.70 -14 13 0 -0.20 0.70 14 -14 0 0.40 0.70 -14 14 0 0.90 0.80 14 -15 0 2.20 0.70 -14 15 0 4.00 0.90 14 -16 0 0.50 0.50 14 -16 0 -1.20 0.70 -14 16 0 0.40 0.60 -14 17 0 6.40 0.80 -15 -18 0 4.80 0.70 -15 -17 0 0.10 0.30 -15 -17 0 0.00 0.60 -15 -16 0 1.00 0.50 -15 -16 0 1.40 0.80 -15 -15 0 0.50 0.80 -15 -15 0 -0.30 0.50 -15 -14 0 24.10 2.10 -15 -14 0 19.80 1.50 -15 -13 0 1.30 0.60 -15 -13 0 2.40 1.00 -15 -12 0 3.30 1.10 -15 -12 0 2.80 0.80 -15 -11 0 0.80 1.00 -15 -11 0 0.80 0.70 -15 -10 0 6.80 1.10 -15 -10 0 5.10 1.30 -15 -10 0 4.70 1.30 -15 -9 0 9.70 1.50 -15 -9 0 11.40 1.40 -15 -9 0 11.60 1.70 15 8 0 3.10 1.00 -15 -8 0 3.00 0.80 -15 -8 0 3.90 1.30 -15 -8 0 3.10 0.50 -15 -8 0 3.80 1.10 15 7 0 7.70 1.20 -15 -7 0 8.70 1.20 -15 -7 0 7.80 0.90 -15 -7 0 9.60 1.50 -15 -7 0 8.40 1.30 15 6 0 0.60 0.80 -15 -6 0 -0.90 0.90 -15 -6 0 -0.20 0.50 -15 -6 0 0.40 0.70 -15 -6 0 1.70 1.00 15 5 0 2.50 0.90 -15 -5 0 1.20 1.10 -15 -5 0 1.90 0.70 -15 -5 0 2.00 0.80 15 4 0 22.60 2.10 -15 -4 0 22.00 1.70 -15 -4 0 22.40 1.80 -15 -4 0 22.40 2.30 15 3 0 66.59 3.60 -15 -3 0 66.49 3.50 -15 -3 0 66.79 3.40 -15 -3 0 66.49 3.80 15 2 0 0.00 0.80 -15 -2 0 -0.70 0.50 -15 -2 0 -1.00 0.70 -15 -2 0 -0.20 0.70 15 1 0 18.70 1.90 -15 -1 0 14.10 1.90 -15 -1 0 13.90 1.60 -15 -1 0 11.80 1.40 15 0 0 12.90 1.50 -15 0 0 15.80 1.90 -15 0 0 10.40 1.30 -15 0 0 14.90 1.90 -15 0 0 10.80 1.20 15 -1 0 14.60 1.80 15 -1 0 17.20 2.00 -15 1 0 18.10 1.90 -15 1 0 16.20 1.80 -15 1 0 17.00 1.70 -15 1 0 17.00 1.60 15 -2 0 0.90 0.90 15 -2 0 -0.30 1.10 -15 2 0 0.50 0.70 -15 2 0 -0.70 0.60 -15 2 0 1.40 1.00 15 -3 0 3.00 1.00 15 -3 0 0.30 1.00 -15 3 0 1.60 0.70 -15 3 0 2.60 1.00 15 -4 0 22.20 2.10 15 -4 0 20.40 1.90 -15 4 0 18.40 1.90 -15 4 0 19.20 1.80 15 -5 0 9.20 1.50 15 -5 0 5.90 1.10 15 -5 0 -0.20 2.60 -15 5 0 6.30 1.20 -15 5 0 6.30 1.10 15 -6 0 3.50 1.00 15 -6 0 2.50 1.10 -15 6 0 4.20 1.10 -15 6 0 3.10 1.00 15 -7 0 16.50 2.00 -15 7 0 14.70 2.30 -15 7 0 17.10 2.00 15 -8 0 18.00 1.90 15 -8 0 16.30 1.70 -15 8 0 16.50 1.80 -15 8 0 15.80 1.80 15 -9 0 26.20 2.20 15 -9 0 25.40 1.90 -15 9 0 25.00 2.10 -15 9 0 27.20 2.10 15 -10 0 0.00 0.70 15 -10 0 0.20 0.80 -15 10 0 -0.20 0.80 -15 10 0 -0.90 0.70 15 -11 0 6.50 1.20 -15 11 0 4.90 1.10 -15 11 0 6.00 1.20 15 -12 0 3.50 1.00 -15 12 0 5.40 1.00 -15 12 0 3.30 0.90 15 -13 0 -0.40 0.70 -15 13 0 0.20 0.70 15 -14 0 1.30 0.70 -15 14 0 0.60 0.70 15 -15 0 1.50 0.90 15 -15 0 0.70 0.70 -15 15 0 1.10 0.70 -15 16 0 0.60 0.50 -16 -17 0 0.60 0.30 -16 -17 0 0.40 0.40 -16 -16 0 0.30 0.40 -16 -16 0 0.40 0.60 -16 -15 0 0.90 0.70 -16 -15 0 1.20 0.50 -16 -14 0 2.40 0.60 -16 -14 0 2.20 0.90 -16 -13 0 0.30 0.80 -16 -13 0 0.80 0.60 -16 -12 0 3.90 0.80 -16 -12 0 3.80 1.10 -16 -11 0 1.00 1.00 -16 -11 0 0.70 0.60 -16 -10 0 26.30 1.90 -16 -10 0 23.00 2.30 16 9 0 0.00 0.90 -16 -9 0 0.70 1.00 -16 -9 0 0.00 0.70 16 8 0 17.70 1.80 -16 -8 0 23.00 1.80 -16 -8 0 17.90 2.00 -16 -8 0 26.80 2.40 16 7 0 1.10 0.80 -16 -7 0 1.60 0.90 -16 -7 0 0.80 0.70 -16 -7 0 -0.20 1.40 -16 -7 0 0.40 0.40 -16 -6 0 0.80 1.00 -16 -6 0 0.90 0.50 -16 -6 0 0.20 0.70 16 5 0 6.10 1.00 -16 -5 0 3.40 0.80 -16 -5 0 4.00 1.30 -16 -5 0 2.70 0.80 16 4 0 1.30 0.90 -16 -4 0 -0.80 0.90 -16 -4 0 1.70 0.80 -16 -4 0 0.50 0.60 16 3 0 -0.70 0.80 -16 -3 0 0.30 0.90 -16 -3 0 0.70 0.70 -16 -3 0 0.20 0.70 16 2 0 13.90 1.70 -16 -2 0 12.60 1.40 -16 -2 0 14.50 1.90 -16 -2 0 14.20 1.60 16 1 0 29.30 2.20 -16 -1 0 27.20 2.40 -16 -1 0 26.00 1.90 -16 -1 0 27.70 2.10 16 0 0 28.70 2.30 -16 0 0 26.00 1.90 -16 0 0 30.20 2.40 -16 0 0 32.50 2.20 16 -1 0 1.60 0.90 16 -1 0 0.60 1.20 -16 1 0 1.70 0.90 -16 1 0 -1.40 0.80 -16 1 0 2.00 0.90 16 -2 0 35.60 2.80 16 -2 0 46.00 2.80 -16 2 0 45.00 2.80 -16 2 0 41.90 2.40 16 -3 0 -1.20 1.00 16 -3 0 -0.40 0.80 -16 3 0 1.20 0.70 -16 3 0 0.50 0.80 16 -4 0 10.90 1.60 16 -4 0 10.20 1.40 -16 4 0 14.00 2.10 16 -5 0 8.70 1.20 16 -5 0 8.10 1.30 -16 5 0 7.50 1.30 -16 5 0 7.50 1.20 16 -6 0 21.40 1.90 16 -6 0 20.50 2.10 -16 6 0 22.10 2.00 -16 6 0 19.30 1.90 16 -7 0 1.80 1.00 16 -7 0 0.10 0.80 -16 7 0 -0.40 0.80 -16 7 0 -0.40 0.70 16 -8 0 0.30 0.70 16 -8 0 1.00 0.90 -16 8 0 0.90 0.80 -16 8 0 1.60 0.80 16 -9 0 8.00 1.20 16 -9 0 7.40 1.00 -16 9 0 8.00 1.20 -16 9 0 8.80 1.20 16 -10 0 1.50 0.60 16 -10 0 0.60 0.90 -16 10 0 0.70 0.80 -16 10 0 1.20 0.80 16 -11 0 0.50 0.80 -16 11 0 0.70 0.80 -16 11 0 0.00 0.70 16 -12 0 32.60 2.00 -16 12 0 32.50 2.00 -16 12 0 28.80 2.00 16 -13 0 1.20 0.70 -16 13 0 1.50 0.70 16 -14 0 2.50 0.80 16 -14 0 3.70 0.80 -16 14 0 3.70 0.80 -17 -16 0 1.00 0.30 -17 -16 0 0.70 0.40 -17 -15 0 -1.30 1.00 -17 -15 0 0.10 0.40 -17 -14 0 1.40 0.70 -17 -14 0 1.60 0.50 -17 -13 0 5.20 0.80 -17 -13 0 6.90 1.10 -17 -12 0 0.70 0.80 -17 -12 0 0.40 0.60 -17 -11 0 0.30 0.80 -17 -11 0 -0.20 0.50 -17 -10 0 14.70 1.80 -17 -10 0 15.80 1.40 17 9 0 14.30 1.80 -17 -9 0 19.70 1.60 -17 -9 0 19.60 2.10 17 8 0 45.60 2.80 -17 -8 0 48.30 3.10 -17 -8 0 48.10 2.70 -17 -8 0 49.00 2.80 17 7 0 -0.20 0.80 -17 -7 0 -0.30 0.80 -17 -7 0 0.10 0.80 -17 -7 0 0.00 0.60 -17 -7 0 -0.40 0.40 17 6 0 0.20 0.80 -17 -6 0 0.70 0.70 -17 -6 0 2.00 0.90 -17 -6 0 0.10 0.40 -17 -6 0 -0.70 0.90 17 5 0 3.50 1.00 -17 -5 0 3.60 1.00 -17 -5 0 5.30 1.30 -17 -5 0 5.50 1.00 -17 -5 0 3.60 0.70 17 4 0 1.70 0.90 -17 -4 0 2.10 0.80 -17 -4 0 2.30 1.00 -17 -4 0 2.30 0.70 17 3 0 -0.40 0.80 -17 -3 0 0.10 0.60 -17 -3 0 -0.10 0.70 -17 -3 0 0.10 0.80 17 2 0 4.60 1.00 -17 -2 0 5.00 0.90 -17 -2 0 4.50 0.90 -17 -2 0 4.70 1.20 17 1 0 4.50 1.00 -17 -1 0 5.00 0.80 -17 -1 0 3.10 0.90 -17 -1 0 3.30 1.10 17 0 0 -0.40 0.80 -17 0 0 0.30 0.70 -17 0 0 -0.90 0.70 17 -1 0 6.30 1.90 17 -1 0 0.40 0.90 -17 1 0 1.10 0.80 17 -2 0 6.00 1.20 17 -2 0 4.00 1.00 -17 2 0 4.60 1.00 17 -3 0 0.20 0.80 17 -3 0 2.10 1.00 -17 3 0 1.30 0.80 -17 3 0 0.20 0.70 17 -4 0 6.30 1.40 17 -4 0 7.20 1.20 -17 4 0 5.70 1.10 -17 4 0 7.00 1.00 17 -5 0 3.50 1.10 17 -5 0 3.50 0.90 -17 5 0 4.30 0.90 -17 5 0 5.20 1.10 17 -6 0 -1.20 0.80 17 -6 0 -0.50 0.70 -17 6 0 0.10 0.70 -17 6 0 1.10 0.80 17 -7 0 3.60 1.00 17 -7 0 3.30 0.90 -17 7 0 2.50 0.90 -17 7 0 4.40 0.90 17 -8 0 31.90 2.30 17 -8 0 32.30 2.10 -17 8 0 32.10 2.10 -17 8 0 35.00 2.30 17 -9 0 10.70 1.10 17 -9 0 6.90 1.10 -17 9 0 7.70 1.00 -17 9 0 8.20 1.10 17 -10 0 1.30 0.80 -17 10 0 1.00 0.60 -17 10 0 0.70 0.70 17 -11 0 0.10 0.60 -17 11 0 1.00 0.60 -17 11 0 -0.10 0.60 17 -12 0 0.40 0.60 -17 12 0 3.00 0.80 -17 12 0 0.80 0.60 17 -13 0 18.30 1.30 -17 13 0 20.70 1.30 -18 -14 0 -0.60 0.50 -18 -14 0 -0.30 0.40 -18 -13 0 0.00 0.40 -18 -13 0 0.40 0.50 -18 -12 0 5.00 0.90 -18 -12 0 5.70 0.80 -18 -11 0 9.60 1.00 -18 -11 0 8.80 1.20 -18 -10 0 13.30 1.20 -18 -10 0 8.10 1.70 18 9 0 -2.30 0.80 -18 -9 0 0.10 0.80 -18 -9 0 -0.50 0.50 -18 -8 0 1.00 0.90 -18 -8 0 -2.50 1.30 -18 -8 0 -0.50 0.50 18 7 0 35.00 3.30 -18 -7 0 36.40 2.50 -18 -7 0 36.90 2.30 -18 -7 0 32.80 2.10 18 6 0 19.00 1.80 -18 -6 0 18.80 1.50 -18 -6 0 20.80 1.20 -18 -6 0 19.60 1.80 -18 -6 0 20.40 2.00 18 5 0 0.60 0.80 -18 -5 0 0.90 0.80 -18 -5 0 0.30 0.80 -18 -5 0 0.90 0.50 -18 -5 0 0.10 0.60 18 4 0 20.60 1.80 -18 -4 0 17.70 1.90 -18 -4 0 18.80 1.40 -18 -4 0 17.60 1.40 -18 -4 0 23.80 2.00 18 3 0 7.10 1.10 -18 -3 0 4.50 1.10 -18 -3 0 7.70 0.90 -18 -3 0 5.70 0.90 18 2 0 1.10 0.90 -18 -2 0 2.00 0.70 -18 -2 0 2.30 0.80 -18 -2 0 0.90 0.80 18 1 0 5.20 1.10 -18 -1 0 5.90 1.20 -18 -1 0 5.20 0.90 -18 -1 0 3.80 0.80 18 0 0 6.80 1.20 -18 0 0 7.40 1.10 18 -1 0 7.00 1.20 -18 1 0 7.10 1.10 18 -2 0 21.60 2.70 18 -2 0 30.10 2.10 -18 2 0 28.20 2.00 18 -3 0 7.30 1.20 18 -3 0 7.10 1.90 -18 3 0 8.10 1.10 18 -4 0 2.80 0.90 18 -4 0 0.90 1.20 -18 4 0 2.20 0.80 -18 4 0 0.70 0.70 18 -5 0 22.20 1.90 18 -5 0 21.60 1.80 -18 5 0 24.50 1.80 -18 5 0 22.00 1.60 18 -6 0 9.00 1.30 18 -6 0 11.40 1.40 -18 6 0 12.20 1.20 -18 6 0 8.00 1.10 18 -7 0 16.80 1.70 18 -7 0 18.00 1.60 -18 7 0 19.40 1.70 -18 7 0 21.80 1.50 18 -8 0 14.30 1.30 18 -8 0 14.50 1.50 -18 8 0 16.10 1.30 -18 8 0 13.70 1.40 18 -9 0 3.10 0.60 18 -9 0 3.20 0.80 -18 9 0 4.60 0.70 -18 9 0 5.50 0.80 18 -10 0 14.50 1.40 -18 10 0 14.00 1.30 -18 10 0 15.20 1.20 18 -11 0 -0.70 0.50 -18 11 0 0.50 0.60 -18 11 0 0.90 0.50 18 -12 0 3.90 0.60 -19 -13 0 6.80 0.60 -19 -13 0 7.20 0.80 -19 -12 0 5.30 1.00 -19 -12 0 5.80 0.80 -19 -11 0 4.80 0.70 -19 -11 0 4.10 0.70 -19 -10 0 0.00 0.40 -19 -10 0 -0.10 0.60 -19 -9 0 10.30 1.30 -19 -9 0 9.60 1.00 -19 -8 0 4.30 1.00 -19 -8 0 4.00 0.70 19 7 0 14.10 1.40 -19 -7 0 15.50 2.00 -19 -7 0 14.20 1.20 19 6 0 13.10 1.40 -19 -6 0 10.40 1.20 -19 -6 0 8.60 1.30 -19 -6 0 9.20 1.00 19 5 0 4.90 0.90 -19 -5 0 1.90 0.60 -19 -5 0 2.50 0.50 -19 -5 0 1.40 0.80 -19 -5 0 0.80 0.80 19 4 0 4.40 1.00 -19 -4 0 3.10 0.90 -19 -4 0 3.40 0.70 -19 -4 0 3.60 0.70 -19 -4 0 3.90 0.90 19 3 0 4.60 0.90 -19 -3 0 2.80 0.60 -19 -3 0 2.60 0.90 -19 -3 0 2.70 0.70 19 2 0 1.20 0.80 -19 -2 0 -0.80 0.60 -19 -2 0 0.30 0.50 19 1 0 8.90 1.20 -19 -1 0 8.00 1.00 19 0 0 7.30 1.10 -19 0 0 7.40 1.00 19 -1 0 0.20 0.70 -19 1 0 -0.10 0.60 19 -2 0 -0.70 0.70 -19 2 0 0.50 0.60 19 -3 0 -0.60 0.70 -19 3 0 -0.20 0.60 19 -4 0 3.20 1.00 -19 4 0 1.40 1.20 19 -5 0 4.80 1.00 19 -5 0 4.70 0.90 -19 5 0 5.80 0.90 19 -6 0 4.10 0.90 19 -6 0 2.30 0.70 -19 6 0 2.60 0.70 19 -7 0 3.80 0.80 19 -7 0 4.10 0.70 -19 7 0 3.50 0.70 19 -8 0 12.30 1.00 19 -8 0 11.10 1.20 -19 8 0 16.80 1.30 19 -9 0 0.30 0.60 -19 9 0 0.90 0.50 19 -10 0 2.50 0.60 -19 10 0 2.90 0.60 -20 -11 0 3.90 0.60 -20 -11 0 2.80 0.40 -20 -10 0 2.50 0.50 -20 -10 0 2.20 0.60 -20 -9 0 3.10 0.60 -20 -9 0 3.20 0.70 -20 -8 0 0.10 0.40 -20 -8 0 0.20 0.50 20 7 0 16.40 1.30 -20 -7 0 15.10 1.10 -20 -7 0 18.60 1.50 20 6 0 7.20 0.90 -20 -6 0 5.80 0.90 -20 -6 0 5.90 0.70 20 5 0 1.20 0.70 -20 -5 0 0.50 0.70 -20 -5 0 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1 -15 3 50.19 4.30 1 -15 3 56.29 5.10 1 -15 3 45.90 6.70 1 -14 3 40.80 5.20 1 -14 3 39.40 3.70 1 -14 3 39.90 2.80 1 -14 3 49.00 4.40 1 -14 3 42.70 3.10 1 -13 3 0.00 1.00 1 -13 3 4.40 1.90 1 -13 3 1.20 1.00 1 -13 3 2.60 1.20 1 -13 3 2.50 1.40 1 -12 3 1.00 1.30 1 -12 3 0.70 0.80 1 -12 3 1.10 0.90 1 -11 3 10.10 2.10 1 -11 3 9.80 2.00 1 -10 3 3.70 1.20 1 -10 3 3.60 1.40 1 -9 3 79.89 5.60 1 -9 3 86.49 5.00 1 -8 3 112.59 6.50 1 -8 3 107.69 5.80 1 -7 3 1.70 0.70 1 -7 3 1.30 1.00 1 -6 3 8.80 1.50 1 -6 3 10.80 2.10 -1 5 -3 57.29 3.00 1 -5 3 58.19 3.20 1 -5 3 61.89 3.70 -1 4 -3 2.10 0.50 1 -4 3 2.00 0.80 1 -4 3 1.40 0.50 -1 3 -3 310.57 12.60 1 -3 3 304.97 12.90 1 -3 3 302.67 12.60 -1 2 -3 60.99 3.00 1 -2 3 64.09 3.10 1 -2 3 60.09 3.20 -1 1 -3 996.50 40.70 1 -1 3 1005.40 40.60 1 -1 3 1068.99 40.70 -1 0 -3 1.30 0.30 -1 0 -3 1.00 0.40 1 0 3 1.10 0.30 1 0 3 0.80 0.30 -1 -1 -3 1123.89 44.00 -1 -1 -3 1121.69 44.30 1 1 3 1138.39 44.30 1 1 3 1079.49 44.00 -1 -2 -3 45.10 2.10 -1 -2 -3 46.50 2.40 -1 -2 -3 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4 35.70 3.70 6 -14 4 35.70 2.10 6 -14 4 30.10 2.70 6 -14 4 33.60 2.80 6 -14 4 33.50 5.60 -6 13 -4 16.30 1.60 6 -13 4 12.90 2.70 6 -13 4 9.40 2.70 6 -13 4 17.30 1.50 6 -13 4 18.30 2.10 -6 12 -4 17.60 1.60 6 -12 4 16.50 2.70 6 -12 4 12.90 1.30 6 -12 4 14.00 1.90 6 -12 4 10.50 2.50 -6 11 -4 -1.50 0.60 6 -11 4 0.10 0.50 6 -11 4 -0.50 1.10 6 -11 4 -0.30 0.90 6 -11 4 0.60 1.40 6 -10 4 143.49 6.40 6 -10 4 147.79 8.50 6 -10 4 126.59 5.90 6 -9 4 8.70 1.90 6 -8 4 97.39 6.20 6 -7 4 56.69 4.50 6 -6 4 172.08 7.90 6 -6 4 170.68 8.70 6 -5 4 7.30 1.60 6 -5 4 12.00 1.90 6 -4 4 289.57 12.60 6 -4 4 292.57 13.00 6 -3 4 32.70 2.70 6 -2 4 37.30 2.90 6 -1 4 61.59 3.80 -6 0 -4 234.48 10.10 6 0 4 248.58 10.90 -6 -1 -4 111.19 5.10 6 1 4 119.39 6.00 -6 -2 -4 40.30 2.10 6 2 4 43.30 3.20 -6 -3 -4 0.80 0.60 6 3 4 0.10 0.70 -6 -4 -4 170.28 7.90 6 4 4 171.68 8.40 -6 -5 -4 15.30 1.90 6 5 4 14.20 2.40 -6 -6 -4 11.40 1.90 6 6 4 13.60 2.70 -6 -7 -4 2.50 1.00 6 7 4 2.70 1.20 -6 -8 -4 7.40 1.40 6 8 4 7.60 1.60 -6 -9 -4 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16 -4 4.20 1.10 5 -16 4 1.50 3.60 5 -16 4 9.10 2.50 5 -16 4 6.70 1.40 5 -16 4 6.50 1.40 -5 15 -4 40.60 2.60 5 -15 4 39.40 3.00 5 -15 4 40.00 3.00 5 -15 4 39.00 2.10 5 -15 4 43.00 3.90 5 -15 4 37.50 6.40 -5 14 -4 68.69 3.80 5 -14 4 74.19 4.30 5 -14 4 72.89 6.90 5 -14 4 71.49 4.90 5 -14 4 69.49 4.00 5 -13 4 1.30 1.60 5 -13 4 2.50 0.80 5 -13 4 3.00 1.70 5 -13 4 2.50 1.20 -5 12 -4 14.00 1.40 5 -12 4 19.00 2.60 5 -12 4 18.90 1.40 5 -12 4 23.30 4.10 5 -12 4 21.20 2.10 5 -11 4 1.30 0.50 5 -11 4 0.30 1.10 5 -11 4 0.50 1.20 5 -10 4 -0.30 1.10 5 -10 4 -0.30 1.00 5 -9 4 45.20 4.30 5 -8 4 7.20 1.60 5 -7 4 0.50 1.20 5 -6 4 17.00 2.80 5 -6 4 15.60 1.80 -5 5 -4 182.98 8.70 5 -5 4 198.08 9.20 5 -5 4 197.68 8.60 -5 4 -4 10.40 1.80 5 -4 4 12.50 1.70 5 -4 4 13.80 2.20 -5 3 -4 78.19 4.60 5 -3 4 86.49 4.50 5 -3 4 88.59 4.70 -5 2 -4 119.99 6.20 5 -2 4 129.09 6.10 -5 1 -4 746.53 29.80 -5 1 -4 724.83 30.50 5 -1 4 761.12 30.30 -5 0 -4 188.08 8.10 5 0 4 200.38 8.90 -5 -1 -4 1090.29 45.70 5 1 4 1224.28 46.60 5 2 4 197.48 9.10 -5 -3 -4 133.59 6.40 5 3 4 142.49 6.80 -5 -4 -4 62.89 3.60 5 4 4 60.79 3.90 -5 -5 -4 95.69 5.30 5 5 4 96.69 5.30 -5 -6 -4 6.50 1.20 5 6 4 7.20 1.30 -5 -7 -4 39.10 3.10 5 7 4 38.70 3.50 -5 -8 -4 172.98 8.90 5 8 4 187.58 8.90 -5 -9 -4 143.59 7.90 5 9 4 155.78 7.70 -5 -10 -4 7.90 1.60 5 10 4 7.10 1.40 -5 -11 -4 2.10 1.00 -5 -11 -4 3.20 1.40 -5 -11 -4 2.30 1.10 -5 -12 -4 29.40 3.00 -5 -12 -4 34.10 3.50 -5 -13 -4 -0.10 0.90 -5 -13 -4 0.90 0.90 -5 -13 -4 0.80 1.50 -5 -14 -4 5.40 1.90 -5 -14 -4 5.40 1.70 -5 -14 -4 8.50 3.30 -5 -15 -4 60.09 4.00 -5 -15 -4 59.09 5.50 -5 -15 -4 60.59 4.80 -5 -16 -4 1.80 1.90 -5 -16 -4 2.00 1.30 -5 -16 -4 3.30 1.80 -5 -17 -4 1.00 1.60 -5 -17 -4 3.80 2.00 -5 -17 -4 3.20 1.40 -5 -18 -4 3.70 1.90 -5 -18 -4 1.90 1.20 -5 -19 -4 1.40 1.60 -5 -19 -4 0.30 1.10 -5 -20 -4 1.40 1.40 -5 -20 -4 0.00 0.90 -5 -21 -4 15.10 2.40 -5 -21 -4 12.30 1.70 -5 -22 -4 5.70 1.40 -5 -22 -4 3.90 1.00 -5 -23 -4 -0.10 0.60 -5 -23 -4 0.90 0.90 4 -22 4 -0.10 1.00 4 -21 4 6.10 1.70 4 -20 4 0.70 1.50 4 -20 4 -0.10 0.70 4 -20 4 2.00 1.30 4 -19 4 3.10 1.70 4 -19 4 3.20 1.60 4 -19 4 2.20 0.90 4 -18 4 4.00 1.90 4 -18 4 2.30 1.10 4 -18 4 3.50 1.10 4 -17 4 59.19 4.70 4 -17 4 56.19 3.90 4 -16 4 6.00 2.10 4 -16 4 4.90 3.50 4 -16 4 4.90 1.40 4 -16 4 4.80 1.40 4 -15 4 70.69 7.50 4 -15 4 72.19 3.30 4 -15 4 73.59 4.20 4 -15 4 71.19 4.20 4 -15 4 79.99 5.30 4 -14 4 3.40 2.20 4 -14 4 7.90 1.60 4 -14 4 7.80 2.10 4 -14 4 7.20 0.90 4 -14 4 7.60 1.90 4 -13 4 4.60 1.30 4 -13 4 6.10 2.00 4 -13 4 9.70 2.20 4 -13 4 7.50 1.50 4 -13 4 6.80 0.80 4 -12 4 -0.40 1.10 4 -12 4 -0.80 1.40 4 -12 4 -0.70 0.50 4 -12 4 1.40 1.00 4 -11 4 18.20 2.30 4 -11 4 24.10 3.90 4 -11 4 19.20 1.80 4 -10 4 3.30 1.60 4 -9 4 39.30 3.20 4 -9 4 40.70 4.00 4 -8 4 171.18 9.00 4 -7 4 7.80 1.60 4 -6 4 0.00 0.90 -4 5 -4 35.20 2.60 4 -5 4 43.50 3.30 4 -5 4 44.30 2.60 -4 4 -4 69.39 3.90 4 -4 4 73.49 4.30 4 -4 4 76.39 3.80 -4 3 -4 5.90 1.50 4 -3 4 8.60 1.50 4 -3 4 6.20 1.10 4 -2 4 1697.13 66.29 4 -2 4 1639.64 66.39 -4 1 -4 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4 5.10 1.80 2 -11 4 -0.10 0.70 2 -11 4 1.10 1.10 2 -11 4 2.30 1.40 2 -10 4 94.79 5.50 2 -10 4 88.29 6.30 2 -9 4 168.38 8.50 2 -9 4 173.48 9.30 2 -8 4 363.86 16.60 2 -8 4 362.96 15.80 2 -7 4 6.40 1.10 2 -7 4 6.30 1.40 2 -6 4 30.20 2.90 2 -6 4 26.60 2.20 -2 5 -4 1.80 0.50 2 -5 4 1.80 0.60 2 -5 4 1.20 0.80 -2 4 -4 281.07 12.40 2 -4 4 311.57 12.90 -2 3 -4 46.90 2.80 2 -3 4 51.49 2.90 2 -3 4 52.19 3.10 -2 2 -4 518.65 22.40 2 -2 4 587.34 22.50 2 -2 4 557.84 22.60 -2 1 -4 75.79 3.90 2 -1 4 84.99 4.00 2 -1 4 80.29 3.90 -2 0 -4 416.36 17.90 2 0 4 451.05 18.00 2 0 4 449.76 17.70 -2 -1 -4 23.10 1.80 -2 -1 -4 22.30 1.30 2 1 4 24.20 1.90 -2 -2 -4 51.19 2.80 -2 -2 -4 51.59 2.90 -2 -2 -4 52.09 2.40 2 2 4 56.29 3.20 -2 -3 -4 20.00 1.70 -2 -3 -4 21.10 1.20 -2 -3 -4 21.30 1.80 2 3 4 20.20 1.20 -2 -4 -4 14.30 1.40 -2 -4 -4 16.60 1.70 -2 -4 -4 16.00 1.00 2 4 4 13.90 1.00 2 4 4 17.20 2.00 -2 -5 -4 0.00 0.60 -2 -5 -4 -0.10 0.30 -2 -5 -4 0.00 0.40 2 5 4 0.30 0.30 2 5 4 0.00 0.50 -2 -6 -4 24.30 2.20 -2 -6 -4 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4 2.80 1.90 1 -18 4 2.10 1.10 1 -17 4 -0.10 1.00 1 -17 4 0.10 1.60 1 -17 4 0.70 1.20 1 -16 4 51.19 4.30 1 -16 4 48.50 3.20 1 -16 4 50.19 3.40 1 -16 4 43.90 7.90 1 -15 4 35.80 3.60 1 -15 4 33.70 2.50 1 -15 4 30.80 5.80 1 -14 4 7.00 1.90 1 -14 4 7.60 1.40 1 -14 4 8.60 1.70 1 -14 4 6.40 2.40 1 -14 4 12.00 2.40 1 -13 4 1.60 1.00 1 -13 4 0.30 1.00 1 -13 4 1.60 1.60 1 -13 4 1.50 1.30 1 -12 4 0.60 1.30 1 -12 4 0.00 0.70 1 -12 4 -1.00 1.70 1 -11 4 0.80 1.20 1 -11 4 0.70 0.90 1 -10 4 11.60 2.20 1 -10 4 13.70 2.20 1 -9 4 0.00 0.80 1 -9 4 1.10 1.30 1 -8 4 70.59 5.00 1 -8 4 66.69 4.20 -1 7 -4 8.80 1.40 1 -7 4 10.00 1.70 1 -7 4 7.10 1.50 -1 6 -4 85.49 4.40 1 -6 4 94.19 4.70 -1 5 -4 1.40 0.50 1 -5 4 1.10 0.90 1 -5 4 1.40 0.60 -1 4 -4 103.49 4.90 1 -4 4 99.19 5.30 1 -4 4 98.99 4.70 -1 3 -4 144.59 6.50 1 -3 4 144.99 6.80 -1 2 -4 123.99 5.70 1 -2 4 126.39 5.90 -1 1 -4 508.65 21.30 1 -1 4 530.35 21.30 1 -1 4 538.85 21.40 -1 0 -4 18.50 1.60 -1 0 -4 18.00 1.20 1 0 4 17.40 1.60 -1 -1 -4 1108.79 43.70 -1 -1 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4 10 -4 5.30 1.30 4 10 -4 6.80 1.20 -4 -10 4 8.40 1.50 -4 -10 4 5.40 1.80 4 9 -4 31.10 3.10 4 9 -4 33.20 2.70 -4 -9 4 36.40 4.30 -4 -9 4 33.40 2.90 4 8 -4 377.16 17.10 4 8 -4 380.96 16.20 -4 -8 4 377.26 17.80 -4 -8 4 386.86 16.40 4 7 -4 116.39 5.80 -4 -7 4 113.19 7.20 -4 -7 4 117.69 5.80 4 6 -4 10.00 1.60 -4 -6 4 8.30 1.90 -4 -6 4 9.90 1.60 4 5 -4 16.00 1.70 -4 -5 4 14.60 1.50 -4 -5 4 17.90 3.30 4 4 -4 25.90 2.00 -4 -4 4 26.00 1.80 -4 -4 4 27.90 3.50 4 3 -4 47.20 2.90 -4 -3 4 52.09 4.10 4 2 -4 11.50 1.40 4 1 -4 0.70 0.60 4 0 -4 418.16 17.30 4 -1 -4 26.10 2.10 4 -2 -4 1.60 0.60 4 -3 -4 0.20 0.60 4 -4 -4 147.59 6.80 4 -4 -4 144.89 6.50 4 -5 -4 18.50 2.00 4 -5 -4 17.10 1.70 4 -6 -4 3.10 0.90 4 -6 -4 5.00 1.10 4 -7 -4 3.30 0.90 4 -7 -4 2.60 0.90 4 -8 -4 48.50 3.60 4 -8 -4 46.50 3.30 4 -8 -4 47.90 3.30 4 -9 -4 125.19 6.80 4 -9 -4 132.69 7.00 4 -10 -4 17.40 2.30 4 -10 -4 16.60 2.50 4 -10 -4 16.70 1.50 4 -11 -4 -0.10 1.10 4 -11 -4 0.50 1.30 4 -11 -4 -0.40 0.80 4 -11 -4 -0.20 0.60 4 -11 -4 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1.60 -5 -16 4 72.69 3.60 -5 -16 4 78.09 4.30 -5 -16 4 71.59 4.00 -5 -16 4 81.79 5.30 -5 -15 4 41.30 2.90 -5 -15 4 41.40 2.50 -5 -15 4 44.50 4.60 -5 -15 4 45.70 4.10 -5 -15 4 43.80 3.20 -5 -14 4 32.00 3.90 -5 -14 4 38.90 3.20 -5 -14 4 30.20 5.80 -5 -14 4 41.90 3.80 -5 -14 4 37.90 2.70 -5 -13 4 4.40 1.80 -5 -13 4 2.90 1.40 -5 -13 4 4.30 0.80 -5 -13 4 6.00 1.20 -5 -13 4 2.30 2.00 -5 -13 4 5.70 1.40 5 12 -4 32.80 3.10 -5 -12 4 28.10 4.80 -5 -12 4 28.80 2.50 -5 -12 4 31.40 3.30 -5 -12 4 27.10 2.20 -5 -12 4 24.10 2.90 -5 -12 4 27.70 1.90 5 11 -4 0.00 1.00 5 11 -4 -1.10 0.80 -5 -11 4 1.10 0.60 -5 -11 4 -0.40 0.70 -5 -11 4 1.20 0.90 -5 -11 4 1.50 1.00 -5 -11 4 -1.10 1.40 -5 -11 4 0.70 1.50 5 10 -4 -0.90 0.70 5 10 -4 -1.00 0.90 -5 -10 4 0.20 0.60 -5 -10 4 0.50 1.20 5 9 -4 73.89 4.50 5 9 -4 69.99 5.00 -5 -9 4 72.79 4.50 -5 -9 4 70.99 5.90 5 8 -4 64.79 4.70 5 8 -4 66.09 4.00 -5 -8 4 67.59 4.00 -5 -8 4 69.19 5.60 5 7 -4 25.10 2.20 5 7 -4 22.00 2.80 -5 -7 4 21.40 2.20 -5 -7 4 20.80 3.90 5 6 -4 87.59 4.80 -5 -6 4 91.59 4.60 -5 -6 4 90.59 6.40 5 5 -4 0.50 0.60 -5 -5 4 1.90 1.60 -5 -5 4 0.70 0.60 5 4 -4 1.60 0.80 5 3 -4 933.51 37.70 5 2 -4 0.30 0.60 5 1 -4 1.40 0.60 5 0 -4 0.70 0.60 5 -1 -4 94.39 4.80 5 -2 -4 11.30 1.70 5 -3 -4 1517.45 60.69 5 -4 -4 4.70 0.70 5 -5 -4 11.30 1.80 5 -5 -4 11.90 1.60 5 -5 -4 15.30 1.90 5 -6 -4 1.30 0.80 5 -7 -4 33.60 2.70 5 -7 -4 32.00 2.50 5 -8 -4 0.70 0.80 5 -8 -4 0.90 1.00 5 -8 -4 -0.70 0.60 5 -9 -4 5.70 0.90 5 -9 -4 4.20 1.10 5 -9 -4 4.10 1.40 5 -10 -4 17.10 1.60 5 -10 -4 11.60 1.90 5 -10 -4 14.80 1.40 5 -11 -4 48.70 2.80 5 -11 -4 40.70 5.00 5 -11 -4 47.00 2.60 5 -11 -4 41.00 3.40 5 -11 -4 42.50 3.70 -5 11 4 43.00 2.60 5 -12 -4 23.10 1.80 5 -12 -4 15.90 2.60 5 -12 -4 25.20 2.80 5 -12 -4 21.30 3.00 -5 12 4 24.40 2.00 5 -13 -4 114.39 5.40 5 -13 -4 115.29 7.30 5 -13 -4 124.79 7.40 -5 13 4 117.39 5.60 5 -14 -4 3.60 1.70 5 -14 -4 2.40 0.90 -5 14 4 2.50 1.00 5 -15 -4 2.40 1.60 5 -15 -4 -0.40 0.80 -5 15 4 1.20 0.80 5 -16 -4 0.70 1.50 5 -16 -4 1.50 1.90 5 -16 -4 0.20 0.70 -5 16 4 0.40 0.80 5 -17 -4 9.40 1.70 5 -17 -4 10.00 2.20 5 -17 -4 7.70 1.00 -5 17 4 6.70 1.10 5 -18 -4 40.50 3.00 5 -18 -4 38.80 3.40 -5 18 4 44.30 2.60 5 -19 -4 8.20 2.20 5 -19 -4 6.10 1.60 -5 19 4 4.80 0.90 5 -20 -4 -0.70 1.10 5 -20 -4 -0.40 0.80 -5 20 4 0.10 0.60 5 -21 -4 -1.90 1.10 5 -21 -4 -0.40 0.60 -6 -21 4 6.70 1.40 -6 -20 4 7.80 1.10 -6 -20 4 8.80 1.70 -6 -19 4 0.50 0.80 -6 -19 4 0.30 1.40 -6 -18 4 7.80 2.00 -6 -18 4 7.10 1.20 -6 -17 4 36.00 3.50 -6 -17 4 33.00 2.00 -6 -17 4 32.30 2.40 -6 -17 4 38.10 2.70 -6 -16 4 12.00 2.40 -6 -16 4 12.00 1.20 -6 -16 4 13.20 1.70 -6 -16 4 11.60 1.60 -6 -15 4 67.09 3.50 -6 -15 4 72.89 4.90 -6 -15 4 69.79 3.90 -6 -15 4 70.69 4.10 -6 -14 4 96.59 4.30 -6 -14 4 85.49 4.60 -6 -14 4 86.69 6.30 -6 -14 4 85.29 5.50 -6 -14 4 89.19 4.90 -6 -13 4 1.10 1.70 -6 -13 4 -0.30 1.10 -6 -13 4 2.50 1.10 -6 -13 4 2.00 1.10 -6 -13 4 0.40 0.60 -6 -12 4 1.40 0.60 -6 -12 4 2.70 1.50 -6 -12 4 0.60 0.90 -6 -12 4 0.40 0.90 -6 -12 4 1.70 0.90 6 11 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4.90 7 -1 -4 84.29 5.40 7 -2 -4 2.50 1.00 7 -3 -4 152.18 7.40 7 -3 -4 146.79 7.70 7 -4 -4 25.40 2.80 7 -4 -4 27.10 2.50 7 -5 -4 19.60 2.40 7 -5 -4 20.50 2.40 7 -6 -4 3.30 1.00 7 -6 -4 2.00 0.90 7 -7 -4 4.40 1.10 7 -7 -4 6.10 0.80 7 -7 -4 4.60 0.90 -7 7 4 4.50 0.80 7 -8 -4 -0.40 0.50 7 -8 -4 0.40 1.30 7 -8 -4 0.00 0.50 -7 8 4 -0.50 0.60 7 -9 -4 8.10 1.80 7 -9 -4 10.60 1.30 7 -9 -4 10.40 1.20 -7 9 4 9.10 1.20 -7 9 4 11.10 1.40 7 -10 -4 1.50 1.60 7 -10 -4 1.70 0.90 7 -10 -4 1.80 0.70 7 -10 -4 -0.20 1.30 -7 10 4 2.40 0.90 7 -11 -4 87.39 5.50 7 -11 -4 89.79 4.20 7 -11 -4 92.79 6.80 -7 11 4 102.59 5.00 7 -12 -4 41.30 5.40 7 -12 -4 43.30 2.70 7 -12 -4 40.10 3.90 -7 12 4 40.60 2.70 7 -13 -4 14.80 1.70 7 -13 -4 8.50 2.20 -7 13 4 13.10 1.60 7 -14 -4 1.10 1.50 7 -14 -4 0.60 0.80 -7 14 4 -0.60 0.80 7 -15 -4 52.19 4.10 7 -15 -4 56.19 3.10 -7 15 4 55.79 3.20 7 -16 -4 18.10 1.70 7 -16 -4 21.90 2.90 -7 16 4 22.20 2.00 7 -17 -4 2.50 1.20 7 -17 -4 1.20 0.70 -7 17 4 1.00 0.90 7 -18 -4 1.70 0.50 7 -18 -4 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3.30 4 -10 -10 31.50 2.50 4 -10 -10 26.50 1.90 4 -10 -10 26.10 3.20 -4 10 10 31.30 2.20 4 -11 -10 24.70 3.80 4 -11 -10 36.40 2.40 -4 11 10 39.00 2.50 -4 11 10 31.90 2.40 4 -12 -10 32.40 2.30 -4 12 10 28.10 2.30 4 -13 -10 25.80 2.10 -4 13 10 25.10 2.20 4 -14 -10 9.40 1.90 4 -15 -10 -0.60 1.20 4 -15 -10 0.50 0.80 -4 15 10 0.50 0.90 4 -16 -10 -0.20 0.70 4 -16 -10 0.30 1.10 -4 16 10 -0.40 0.80 4 -17 -10 1.20 1.20 4 -17 -10 0.10 0.60 -4 17 10 0.70 0.80 4 -18 -10 1.90 0.50 4 -18 -10 2.40 1.20 -4 18 10 0.70 0.70 4 -19 -10 15.00 1.80 -4 19 10 14.30 1.20 4 -20 -10 2.30 0.80 -5 -19 10 5.50 1.00 -5 -18 10 6.60 1.10 -5 -18 10 6.90 0.80 -5 -17 10 6.70 1.20 -5 -17 10 6.40 0.80 -5 -16 10 1.40 1.20 -5 -16 10 0.60 0.60 -5 -15 10 8.40 1.10 -5 -15 10 9.20 1.50 -5 -14 10 23.30 2.30 -5 -14 10 21.00 1.70 -5 -13 10 27.10 2.50 -5 -13 10 26.20 1.90 5 12 -10 101.69 10.90 5 12 -10 83.49 10.60 -5 -12 10 99.39 4.60 -5 -12 10 92.69 5.00 5 11 -10 26.90 4.40 5 11 -10 49.40 7.40 -5 -11 10 37.30 2.30 -5 -11 10 39.60 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10 4.00 1.10 7 6 -10 39.20 4.00 -7 -6 10 38.60 2.30 -7 -6 10 40.70 2.60 -7 -6 10 32.70 2.80 -7 -6 10 37.60 1.90 7 5 -10 0.80 1.20 -7 -5 10 1.70 0.60 -7 -5 10 1.80 0.90 -7 -5 10 1.00 0.80 -7 -5 10 0.70 0.50 7 4 -10 -1.50 0.70 7 4 -10 -0.20 1.10 -7 -4 10 1.40 0.70 -7 -4 10 1.20 0.50 -7 -4 10 0.30 0.50 -7 -4 10 0.90 0.80 7 3 -10 196.38 9.90 7 3 -10 172.78 8.10 -7 -3 10 185.88 8.30 -7 -3 10 194.38 8.20 -7 -3 10 200.58 8.10 7 2 -10 -0.40 0.90 7 2 -10 2.60 0.70 -7 -2 10 -0.50 0.70 -7 -2 10 -0.70 0.40 7 1 -10 52.99 4.10 7 1 -10 46.20 2.70 -7 -1 10 50.89 2.60 -7 -1 10 52.29 2.60 -7 -1 10 46.90 2.80 7 0 -10 4.60 1.40 7 0 -10 5.00 1.10 -7 0 10 6.10 0.80 -7 0 10 5.50 0.90 -7 0 10 6.10 0.80 7 -1 -10 8.30 1.00 7 -1 -10 8.00 1.50 -7 1 10 8.70 1.10 -7 1 10 10.10 1.20 7 -2 -10 3.00 1.20 7 -2 -10 3.70 0.70 -7 2 10 2.80 0.80 -7 2 10 3.30 0.90 7 -3 -10 46.70 3.00 7 -3 -10 48.80 2.70 7 -3 -10 49.80 4.00 -7 3 10 49.70 2.80 -7 3 10 51.29 2.70 7 -4 -10 7.60 1.00 7 -4 -10 7.00 1.10 -7 4 10 3.60 0.80 -7 4 10 6.40 1.00 7 -5 -10 1.00 1.00 7 -5 -10 -1.20 2.30 7 -5 -10 -0.20 0.60 7 -5 -10 0.90 0.80 -7 5 10 0.40 0.70 -7 5 10 0.10 0.60 7 -6 -10 0.50 0.90 7 -6 -10 0.30 0.70 7 -6 -10 -0.80 1.00 -7 6 10 -0.70 0.70 -7 6 10 0.80 0.70 7 -7 -10 6.40 1.10 7 -7 -10 5.90 1.80 -7 7 10 8.90 1.40 -7 7 10 6.10 1.20 7 -8 -10 -2.00 1.20 7 -8 -10 0.60 0.70 7 -8 -10 -1.20 0.90 -7 8 10 1.00 0.70 -7 8 10 0.90 0.90 7 -9 -10 10.80 1.60 7 -9 -10 8.60 1.20 -7 9 10 9.60 1.30 -7 9 10 9.30 1.40 7 -10 -10 93.09 4.40 7 -10 -10 96.79 4.80 -7 10 10 85.99 4.60 -7 10 10 96.89 4.80 7 -11 -10 -0.20 0.80 7 -11 -10 0.50 0.60 -7 11 10 0.00 0.70 -7 11 10 0.10 0.90 7 -12 -10 93.09 4.30 7 -12 -10 101.79 4.90 -7 12 10 102.99 4.90 -7 12 10 90.69 4.70 7 -13 -10 6.10 1.10 -7 13 10 8.40 1.10 -7 13 10 7.70 1.30 7 -14 -10 1.30 0.90 -7 14 10 2.20 0.90 7 -15 -10 69.39 3.60 -7 15 10 70.49 3.60 7 -16 -10 2.70 0.80 7 -16 -10 2.90 1.20 -7 16 10 2.80 0.90 7 -17 -10 0.70 0.90 7 -17 -10 0.30 0.50 -7 17 10 -0.40 0.60 7 -18 -10 0.70 0.80 -8 -18 10 0.60 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19.90 1.40 8 3 -10 6.20 1.70 8 3 -10 5.70 1.00 -8 -3 10 6.30 0.90 -8 -3 10 7.30 1.20 -8 -3 10 7.00 0.90 8 2 -10 52.39 4.30 8 2 -10 48.10 2.70 -8 -2 10 49.80 2.70 -8 -2 10 44.70 2.80 -8 -2 10 45.90 2.50 8 1 -10 1.30 0.70 8 1 -10 -0.10 1.00 -8 -1 10 1.70 0.70 -8 -1 10 0.10 0.50 -8 -1 10 0.60 0.60 8 0 -10 1.60 1.10 8 0 -10 2.30 0.80 -8 0 10 2.30 1.10 -8 0 10 1.10 0.60 -8 0 10 2.40 0.70 8 -1 -10 -0.50 1.00 8 -1 -10 0.30 0.70 -8 1 10 -1.80 0.60 -8 1 10 0.00 0.50 -8 1 10 -0.60 0.60 8 -2 -10 109.19 6.60 8 -2 -10 121.29 8.00 8 -2 -10 106.39 5.10 -8 2 10 114.09 5.20 -8 2 10 105.59 5.00 8 -3 -10 -0.10 1.50 8 -3 -10 3.20 0.90 8 -3 -10 3.20 0.80 8 -3 -10 2.60 1.40 -8 3 10 3.00 0.80 -8 3 10 1.60 0.80 8 -4 -10 5.70 1.00 8 -4 -10 4.80 1.10 8 -4 -10 4.50 1.50 8 -4 -10 3.80 1.80 -8 4 10 5.60 1.30 -8 4 10 4.50 1.00 8 -5 -10 14.80 1.90 8 -5 -10 6.00 2.10 8 -5 -10 11.70 1.40 8 -6 -10 26.10 2.20 8 -6 -10 21.50 3.30 8 -6 -10 24.40 1.90 -8 6 10 25.10 2.00 -8 6 10 23.50 2.00 8 -7 -10 3.90 1.00 8 -7 -10 3.90 1.10 -8 7 10 4.40 1.00 -8 7 10 3.90 1.00 8 -8 -10 14.80 1.90 8 -8 -10 13.80 1.50 -8 8 10 12.30 1.50 -8 8 10 13.70 1.70 8 -9 -10 46.60 3.10 8 -9 -10 49.99 2.80 -8 9 10 51.89 3.10 -8 9 10 47.80 3.00 8 -10 -10 14.10 1.50 8 -10 -10 16.20 1.90 -8 10 10 16.20 1.90 -8 10 10 13.70 1.60 8 -11 -10 33.50 2.00 8 -11 -10 34.00 2.50 -8 11 10 34.30 2.50 -8 11 10 30.10 2.30 8 -12 -10 1.70 0.70 8 -12 -10 1.90 1.00 -8 12 10 1.70 0.90 -8 12 10 1.50 0.90 8 -13 -10 0.20 0.80 -8 13 10 -1.50 1.00 -8 13 10 0.00 0.80 8 -14 -10 72.79 3.70 -8 14 10 67.59 3.70 8 -15 -10 1.50 1.10 8 -16 -10 0.80 0.60 8 -16 -10 1.10 1.00 -8 16 10 1.40 0.70 8 -17 -10 12.50 1.30 8 -17 -10 11.70 1.60 -8 17 10 9.20 1.20 8 -18 -10 -0.40 0.60 -8 18 10 0.20 0.50 -9 -18 10 11.00 0.80 -9 -17 10 0.80 0.50 -9 -16 10 0.30 0.50 -9 -16 10 0.30 0.70 -9 -15 10 0.90 0.90 -9 -15 10 1.90 0.60 -9 -14 10 19.80 1.60 -9 -14 10 22.70 2.00 -9 -13 10 39.00 2.30 -9 -13 10 34.20 2.50 -9 -13 10 39.30 2.70 -9 -12 10 11.20 1.30 -9 -12 10 9.50 1.50 -9 -12 10 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15 1.50 1.60 11 -13 15 2.80 0.70 -11 12 -15 1.70 0.80 11 -12 15 2.00 0.70 11 -12 15 1.90 1.70 11 -12 15 3.10 1.20 -11 11 -15 0.70 0.70 11 -11 15 1.00 1.30 11 -11 15 0.40 0.90 -11 10 -15 3.70 0.90 11 -10 15 3.60 1.30 11 -10 15 2.20 2.20 11 -10 15 4.60 0.90 -11 9 -15 6.60 1.00 11 -9 15 5.70 1.50 11 -9 15 7.70 1.10 11 -9 15 2.60 2.40 -11 8 -15 2.30 0.80 11 -8 15 2.50 0.80 11 -8 15 0.60 2.00 11 -8 15 4.20 1.40 -11 7 -15 2.70 0.80 11 -7 15 1.10 2.20 11 -7 15 2.90 1.40 11 -7 15 2.50 0.80 -11 6 -15 87.29 4.10 -11 6 -15 72.59 4.70 11 -6 15 87.99 4.10 11 -6 15 77.89 3.90 11 -6 15 95.79 9.10 -11 5 -15 1.90 0.90 -11 5 -15 -0.60 0.90 11 -5 15 -2.60 1.60 11 -5 15 1.40 1.20 11 -5 15 -0.10 1.80 11 -5 15 1.40 0.80 11 -5 15 0.00 0.70 -11 4 -15 14.30 1.80 -11 4 -15 13.50 1.50 11 -4 15 15.20 1.90 11 -4 15 8.20 2.40 11 -4 15 12.50 1.50 11 -4 15 10.30 2.80 -11 3 -15 -1.10 0.80 -11 3 -15 0.50 0.60 11 -3 15 -1.40 1.20 11 -3 15 -0.20 1.40 11 -3 15 -0.50 0.70 11 -3 15 -0.30 0.60 11 -3 15 -2.10 1.60 -11 2 -15 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0.40 7 -1 30 -0.20 0.30 -7 0 -30 0.50 0.40 7 0 30 0.50 0.40 -7 -1 -30 0.30 0.30 7 1 30 0.40 0.40 -7 -2 -30 5.80 0.60 7 2 30 6.00 0.70 7 3 30 2.30 0.40 7 4 30 0.70 0.40 -6 4 -30 -0.30 0.30 -6 3 -30 0.20 0.30 -6 2 -30 4.30 0.50 6 -2 30 4.50 0.50 -6 1 -30 29.40 1.50 6 -1 30 26.50 1.40 -6 0 -30 0.00 0.40 6 0 30 0.80 0.40 -6 -1 -30 13.00 0.90 6 1 30 12.10 0.90 -6 -2 -30 -0.30 0.30 6 2 30 0.00 0.30 -6 -3 -30 2.00 0.60 6 3 30 2.40 0.40 6 4 30 0.10 0.30 -5 3 -30 0.40 0.40 -5 2 -30 -0.20 0.30 5 -2 30 -1.10 0.40 -5 1 -30 0.30 0.40 5 -1 30 0.50 0.30 -5 0 -30 8.00 0.80 5 0 30 7.50 0.70 -5 -1 -30 0.00 0.30 5 1 30 0.00 0.30 -5 -2 -30 2.70 0.40 5 2 30 2.60 0.40 -5 -3 -30 1.50 0.30 5 3 30 1.80 0.40 -4 2 -30 2.40 0.40 -4 1 -30 1.30 0.40 -4 0 -30 16.30 1.00 4 0 30 14.10 0.80 -4 -1 -30 3.60 0.50 4 1 30 3.50 0.40 -4 -2 -30 0.80 0.30 4 2 30 1.10 0.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 12748 _shelx_res_file ; TITL qxcavphcn_a.res in P-1 shelx.res created by SHELXL-2019/3 at 18:22:14 on 20-May-2024 CELL 1.54178 18.6922 18.7278 24.4009 89.992 70.083 85.978 ZERR 4.00 0.0005 0.0005 0.0006 0.002 0.001 0.002 LATT 1 SFAC C H N O UNIT 392 360 40 32 MERG 2 OMIT 0 1 0 OMIT 2 7 11 DFIX 1.55 .005 C9H C10H DFIX 1.45 .005 C12H C13H DFIX 2.45 .005 C11H C13H DFIX 1.45 .005 C9H C10I DFIX 1.45 .004 C12I C13I DFIX 2.45 .005 C11I C13I SIMU C8H C9H C10H C11H C12H C13H C10I C11I C12I C13I DELU C8H C9H C10H C11H C12H C13H C10I C11I C12I C13I DELU C9A C10A EADP C9F C10F EADP C12A C13A FMAP 2 PLAN -5 ACTA BOND $H CONF LIST 4 L.S. 6 TEMP -123.20 WGHT 0.090900 5.271200 FVAR 0.17078 N1A 3 0.019726 0.324610 0.867630 11.00000 0.03518 0.03660 = 0.04055 0.00640 -0.01260 -0.00680 N2A 3 0.100375 0.312946 0.946837 11.00000 0.04005 0.03670 = 0.03355 0.00803 -0.01136 -0.00735 N1B 3 0.333086 0.290076 0.925448 11.00000 0.04302 0.03542 = 0.02923 0.00049 -0.01104 0.00416 N2B 3 0.436663 0.268710 0.810174 11.00000 0.03469 0.04174 = 0.03329 -0.00300 -0.00814 0.00560 N1C 3 0.452462 0.268051 0.625972 11.00000 0.03642 0.03848 = 0.03401 -0.00773 -0.01016 0.00447 N2C 3 0.371738 0.290612 0.547555 11.00000 0.03766 0.03825 = 0.02989 -0.00798 -0.00797 0.00154 N1D 3 0.133811 0.344074 0.577437 11.00000 0.03716 0.03410 = 0.03086 -0.00228 -0.01258 -0.00400 N2D 3 0.016255 0.349541 0.687501 11.00000 0.04244 0.03838 = 0.03306 0.00251 -0.01216 -0.01123 N1E 3 0.475186 0.177614 0.305187 11.00000 0.04257 0.03955 = 0.03308 0.00053 -0.01233 -0.01228 N2E 3 0.354454 0.183105 0.413379 11.00000 0.04037 0.03690 = 0.03444 -0.00503 -0.01165 -0.00717 N1F 3 0.116245 0.204084 0.444729 11.00000 0.03795 0.03236 = 0.03275 -0.00353 -0.00847 0.00271 N2F 3 0.031689 0.206245 0.368503 11.00000 0.03300 0.03870 = 0.03401 0.00129 -0.00595 0.00472 N1G 3 0.039762 0.179932 0.185708 11.00000 0.03474 0.04091 = 0.03065 0.00276 -0.00474 0.00710 N2G 3 0.149792 0.161887 0.072707 11.00000 0.04007 0.03544 = 0.02373 0.00146 -0.00913 0.00070 N1H 3 0.387213 0.169916 0.049841 11.00000 0.04072 0.03888 = 0.03142 0.00740 -0.01070 -0.01157 N2H 3 0.469787 0.178710 0.127085 11.00000 0.03768 0.04219 = 0.03696 0.00413 -0.01209 -0.00987 O1A 4 0.000984 0.446008 0.888244 11.00000 0.03115 0.03671 = 0.02708 0.00533 -0.00291 -0.00084 O2A 4 0.085885 0.436000 0.958314 11.00000 0.03354 0.03862 = 0.02465 0.00268 -0.00352 -0.00533 O1B 4 0.355567 0.409762 0.918700 11.00000 0.03827 0.03578 = 0.02805 -0.00362 -0.01354 0.00229 O2B 4 0.463788 0.387010 0.812925 11.00000 0.03326 0.04115 = 0.03027 -0.00120 -0.01031 -0.00005 O1C 4 0.486251 0.384532 0.610508 11.00000 0.03119 0.03809 = 0.02809 -0.00916 -0.00283 -0.00025 O2C 4 0.402559 0.408468 0.541663 11.00000 0.03261 0.03581 = 0.02477 -0.00393 -0.00147 0.00041 O1D 4 0.135106 0.466759 0.584205 11.00000 0.03546 0.03324 = 0.02780 0.00295 -0.01148 -0.00496 O2D 4 0.019657 0.472337 0.687710 11.00000 0.03721 0.03509 = 0.02947 -0.00162 -0.01105 -0.00136 O1E 4 0.485627 0.054865 0.312282 11.00000 0.03312 0.03836 = 0.03120 -0.00243 -0.01108 -0.00401 O2E 4 0.369342 0.060043 0.415316 11.00000 0.03501 0.03568 = 0.02763 0.00089 -0.01180 -0.00600 O1F 4 0.098415 0.083752 0.457835 11.00000 0.03131 0.03287 = 0.02480 -0.00057 -0.00274 0.00407 O2F 4 0.010897 0.087494 0.389619 11.00000 0.02950 0.03662 = 0.02663 -0.00268 -0.00132 0.00218 O1G 4 0.033049 0.057638 0.188211 11.00000 0.03166 0.04288 = 0.02852 0.00750 -0.00954 -0.00269 O2G 4 0.147348 0.039700 0.083628 11.00000 0.03617 0.03334 = 0.02716 0.00037 -0.01194 -0.00143 O1H 4 0.416131 0.047819 0.042677 11.00000 0.03465 0.03832 = 0.02416 0.00082 -0.00239 -0.00857 O2H 4 0.502884 0.057430 0.111037 11.00000 0.03289 0.03980 = 0.02725 0.00318 -0.00350 -0.00529 C1A 1 0.112093 0.562984 0.776003 11.00000 0.02963 0.02445 = 0.02684 -0.00022 -0.00420 0.00184 AFIX 43 H1A 2 0.146513 0.599229 0.771971 11.00000 -1.20000 AFIX 0 C2A 1 0.081761 0.531935 0.830229 11.00000 0.02740 0.02801 = 0.02581 -0.00038 -0.00370 0.00490 C3A 1 0.033996 0.477124 0.833802 11.00000 0.02652 0.02899 = 0.02487 0.00234 -0.00129 0.00256 C4A 1 0.013516 0.455461 0.787281 11.00000 0.02693 0.02922 = 0.03070 0.00048 -0.00440 -0.00007 AFIX 43 H4A 2 -0.019900 0.418364 0.791137 11.00000 -1.20000 AFIX 0 C5A 1 0.043546 0.489881 0.734672 11.00000 0.02965 0.03110 = 0.02680 -0.00196 -0.00608 0.00323 C6A 1 0.093996 0.543029 0.727194 11.00000 0.02817 0.02657 = 0.02531 0.00045 -0.00379 0.00498 C7A 1 0.096063 0.558761 0.884584 11.00000 0.03014 0.03168 = 0.02314 -0.00114 -0.00226 -0.00004 AFIX 13 H7A 2 0.050864 0.547921 0.918968 11.00000 -1.20000 AFIX 0 C8A 1 0.101423 0.640126 0.885310 11.00000 0.03811 0.03255 = 0.03267 -0.00490 -0.00446 0.00098 AFIX 23 H8A1 2 0.147926 0.652304 0.853417 11.00000 -1.20000 H8A2 2 0.056830 0.663885 0.877726 11.00000 -1.20000 AFIX 0 C9A 1 0.104007 0.669274 0.943125 11.00000 0.05292 0.04959 = 0.04438 -0.01979 -0.00932 0.00147 AFIX 23 H9A1 2 0.053928 0.663371 0.973523 11.00000 -1.20000 H9A2 2 0.142660 0.638993 0.953716 11.00000 -1.20000 AFIX 0 C10A 1 0.121807 0.746316 0.945414 11.00000 0.10234 0.06542 = 0.07546 -0.02418 -0.02909 0.00385 AFIX 23 H10A 2 0.124029 0.756816 0.984540 11.00000 -1.20000 H10B 2 0.173188 0.751874 0.916677 11.00000 -1.20000 AFIX 0 C11A 1 0.068686 0.799203 0.934003 11.00000 0.08465 0.08280 = 0.06170 0.00455 -0.03176 -0.01736 AFIX 23 H11A 2 0.015931 0.788968 0.957582 11.00000 -1.20000 H11B 2 0.073688 0.795814 0.892352 11.00000 -1.20000 AFIX 0 C12A 1 0.083473 0.878071 0.949134 11.00000 0.09177 0.06730 = 0.11097 0.00019 -0.03826 -0.00479 AFIX 23 H12A 2 0.077387 0.881824 0.990977 11.00000 -1.20000 H12B 2 0.136526 0.888048 0.926132 11.00000 -1.20000 AFIX 0 C13A 1 0.031019 0.930797 0.936492 11.00000 0.09177 0.06730 = 0.11097 0.00019 -0.03826 -0.00479 AFIX 137 H13A 2 0.038379 0.928452 0.894783 11.00000 -1.50000 H13B 2 0.040764 0.978722 0.947070 11.00000 -1.50000 H13C 2 -0.021544 0.920860 0.959076 11.00000 -1.50000 AFIX 0 C14A 1 0.031193 0.379263 0.894714 11.00000 0.02869 0.03596 = 0.02831 0.00671 -0.00317 -0.00678 C15A 1 0.073619 0.373765 0.933983 11.00000 0.03182 0.03924 = 0.02497 0.00513 -0.00254 -0.00579 C16A 1 0.087479 0.253221 0.920165 11.00000 0.03867 0.03833 = 0.03832 0.00888 -0.01086 -0.00718 C17A 1 0.049075 0.259118 0.879151 11.00000 0.03729 0.03490 = 0.04139 0.00534 -0.01219 -0.00887 C18A 1 0.040976 0.197116 0.850063 11.00000 0.04977 0.04240 = 0.05880 0.00243 -0.02503 -0.00832 AFIX 43 H18A 2 0.016045 0.200673 0.822026 11.00000 -1.20000 AFIX 0 C19A 1 0.068749 0.131802 0.861889 11.00000 0.05944 0.03664 = 0.07174 -0.00242 -0.02458 -0.00905 AFIX 43 H19A 2 0.063055 0.090108 0.842039 11.00000 -1.20000 AFIX 0 C20A 1 0.105706 0.125891 0.903250 11.00000 0.06020 0.03612 = 0.06908 0.00921 -0.02354 -0.00363 AFIX 43 H20A 2 0.124559 0.080105 0.911285 11.00000 -1.20000 AFIX 0 C21A 1 0.114854 0.185092 0.932015 11.00000 0.05501 0.03836 = 0.05300 0.01159 -0.02318 -0.00691 AFIX 43 H21A 2 0.139702 0.180364 0.960057 11.00000 -1.20000 AFIX 0 C1B 1 0.239691 0.537294 0.863063 11.00000 0.03517 0.02541 = 0.02067 -0.00169 -0.00618 -0.00320 AFIX 43 H1B 2 0.246255 0.576118 0.837168 11.00000 -1.20000 AFIX 0 C2B 1 0.304504 0.502713 0.869989 11.00000 0.03448 0.02805 = 0.02246 -0.00533 -0.00652 -0.00493 C3B 1 0.292756 0.446483 0.908341 11.00000 0.03447 0.03081 = 0.02298 -0.00592 -0.01019 0.00082 C4B 1 0.220945 0.424568 0.937786 11.00000 0.04145 0.02803 = 0.02027 -0.00215 -0.00773 -0.00376 AFIX 43 H4B 2 0.214518 0.385889 0.963811 11.00000 -1.20000 AFIX 0 C5B 1 0.158473 0.459876 0.928765 11.00000 0.03291 0.02947 = 0.02042 -0.00275 -0.00388 -0.00462 C6B 1 0.165737 0.517972 0.892094 11.00000 0.03541 0.02607 = 0.02004 -0.00401 -0.00493 -0.00060 C7B 1 0.384436 0.524266 0.835193 11.00000 0.03154 0.03476 = 0.02576 -0.00209 -0.00773 -0.00365 AFIX 13 H7B 2 0.419651 0.505949 0.855868 11.00000 -1.20000 AFIX 0 C8B 1 0.388951 0.605399 0.830511 11.00000 0.03906 0.03546 = 0.02971 -0.00310 -0.00691 -0.00926 AFIX 23 H8B1 2 0.442184 0.614983 0.807673 11.00000 -1.20000 H8B2 2 0.356490 0.623538 0.808089 11.00000 -1.20000 AFIX 0 C9B 1 0.364975 0.648358 0.887893 11.00000 0.04651 0.03520 = 0.03159 -0.00540 -0.01100 -0.00936 AFIX 23 H9B1 2 0.315722 0.633032 0.914428 11.00000 -1.20000 H9B2 2 0.403671 0.639124 0.906927 11.00000 -1.20000 AFIX 0 C10B 1 0.356896 0.727989 0.876803 11.00000 0.04534 0.03646 = 0.03162 -0.00415 -0.01062 -0.00701 AFIX 23 H10C 2 0.318157 0.736131 0.857678 11.00000 -1.20000 H10D 2 0.406093 0.741929 0.849143 11.00000 -1.20000 AFIX 0 C11B 1 0.334290 0.776951 0.930704 11.00000 0.05118 0.03671 = 0.03103 -0.00420 -0.01246 -0.00704 AFIX 23 H11C 2 0.287618 0.760690 0.960144 11.00000 -1.20000 H11D 2 0.375511 0.773243 0.947682 11.00000 -1.20000 AFIX 0 C12B 1 0.319723 0.854155 0.917424 11.00000 0.05826 0.03807 = 0.03437 -0.00230 -0.01150 -0.00630 AFIX 23 H12C 2 0.279085 0.857641 0.899852 11.00000 -1.20000 H12D 2 0.366656 0.870496 0.888352 11.00000 -1.20000 AFIX 0 C13B 1 0.296043 0.903386 0.970961 11.00000 0.17947 0.03396 = 0.04400 -0.00755 -0.03387 0.00904 AFIX 137 H13D 2 0.249375 0.887761 0.999856 11.00000 -1.50000 H13E 2 0.286575 0.952510 0.959885 11.00000 -1.50000 H13F 2 0.336881 0.901689 0.987725 11.00000 -1.50000 AFIX 0 C14B 1 0.369456 0.341389 0.895224 11.00000 0.03562 0.03669 = 0.02888 -0.00232 -0.01384 0.00462 C15B 1 0.423593 0.329614 0.837690 11.00000 0.02986 0.03886 = 0.03164 -0.00011 -0.01088 0.00389 C16B 1 0.396458 0.213720 0.839777 11.00000 0.03517 0.03862 = 0.03572 -0.00061 -0.01187 0.00814 C17B 1 0.346784 0.223965 0.898103 11.00000 0.04313 0.03369 = 0.03511 0.00091 -0.01375 0.00815 C18B 1 0.308778 0.165794 0.928385 11.00000 0.06057 0.03833 = 0.03729 0.00500 -0.00675 0.00453 AFIX 43 H18B 2 0.276695 0.171761 0.968008 11.00000 -1.20000 AFIX 0 C19B 1 0.318398 0.100658 0.900334 11.00000 0.06892 0.03328 = 0.05429 0.00577 -0.01251 0.00382 AFIX 43 H19B 2 0.292422 0.061556 0.920586 11.00000 -1.20000 AFIX 0 C20B 1 0.366311 0.091032 0.841879 11.00000 0.05863 0.03519 = 0.05516 -0.00794 -0.01783 0.01169 AFIX 43 H20B 2 0.371890 0.045641 0.822911 11.00000 -1.20000 AFIX 0 C21B 1 0.404811 0.146050 0.812145 11.00000 0.04416 0.04174 = 0.04214 -0.00657 -0.01134 0.01066 AFIX 43 H21B 2 0.437327 0.138811 0.772743 11.00000 -1.20000 AFIX 0 C1C 1 0.399786 0.519487 0.726574 11.00000 0.02830 0.03015 = 0.02835 -0.00389 -0.00455 -0.00299 AFIX 43 H1C 2 0.374357 0.566019 0.731655 11.00000 -1.20000 AFIX 0 C2C 1 0.423972 0.486745 0.671084 11.00000 0.02456 0.03440 = 0.02753 -0.00230 -0.00340 -0.00443 C3C 1 0.458919 0.417769 0.666176 11.00000 0.02569 0.03838 = 0.02652 -0.00883 -0.00341 -0.00102 C4C 1 0.470935 0.382969 0.712569 11.00000 0.02742 0.03345 = 0.03201 -0.00455 -0.00616 0.00171 AFIX 43 H4C 2 0.494853 0.335816 0.707837 11.00000 -1.20000 AFIX 0 C5C 1 0.447162 0.418705 0.766144 11.00000 0.02545 0.03837 = 0.02975 -0.00167 -0.00678 -0.00228 C6C 1 0.411102 0.487314 0.774751 11.00000 0.02614 0.03559 = 0.02808 -0.00486 -0.00617 -0.00487 C7C 1 0.414353 0.523954 0.617886 11.00000 0.02956 0.03263 = 0.02443 -0.00224 -0.00129 -0.00404 AFIX 13 H7C 2 0.456897 0.503817 0.582861 11.00000 -1.20000 AFIX 0 C8C 1 0.423409 0.604779 0.621024 11.00000 0.03655 0.03664 = 0.03344 -0.00153 -0.00593 -0.00895 AFIX 23 H8C1 2 0.383934 0.624894 0.657109 11.00000 -1.20000 H8C2 2 0.473681 0.610892 0.624869 11.00000 -1.20000 AFIX 0 C9C 1 0.417809 0.649188 0.570387 11.00000 0.03868 0.04055 = 0.04113 0.00752 -0.00807 -0.00993 AFIX 23 H9C1 2 0.365639 0.649651 0.568633 11.00000 -1.20000 H9C2 2 0.454249 0.628526 0.533169 11.00000 -1.20000 AFIX 0 C10C 1 0.436812 0.726070 0.580080 11.00000 0.05965 0.04796 = 0.07717 0.01271 -0.02720 -0.01823 AFIX 23 H10E 2 0.407135 0.741185 0.620863 11.00000 -1.20000 H10F 2 0.491499 0.724666 0.575806 11.00000 -1.20000 AFIX 0 C11C 1 0.422036 0.782113 0.541097 11.00000 0.05215 0.05336 = 0.04826 0.00074 -0.01046 -0.00981 AFIX 23 H11E 2 0.367682 0.783588 0.544375 11.00000 -1.20000 H11F 2 0.453235 0.768865 0.500217 11.00000 -1.20000 AFIX 0 C12C 1 0.440355 0.856597 0.555474 11.00000 0.07272 0.04479 = 0.08536 -0.01435 -0.02454 -0.01190 AFIX 23 H12E 2 0.407798 0.870685 0.595862 11.00000 -1.20000 H12F 2 0.494222 0.854831 0.553539 11.00000 -1.20000 AFIX 0 C13C 1 0.428102 0.911226 0.515323 11.00000 0.07000 0.06203 = 0.07749 -0.01718 -0.01739 0.00210 AFIX 137 H13G 2 0.458243 0.896383 0.475073 11.00000 -1.50000 H13H 2 0.444052 0.957146 0.524520 11.00000 -1.50000 H13I 2 0.373878 0.916420 0.519719 11.00000 -1.50000 AFIX 0 C14C 1 0.447604 0.328671 0.601811 11.00000 0.02904 0.03437 = 0.02588 -0.00774 -0.00187 0.00362 C15C 1 0.405528 0.340695 0.563098 11.00000 0.03180 0.03435 = 0.02413 -0.00589 -0.00067 0.00312 C16C 1 0.377060 0.224487 0.571230 11.00000 0.03538 0.03526 = 0.03184 -0.00601 -0.00534 0.00261 C17C 1 0.415958 0.213784 0.611514 11.00000 0.03615 0.03473 = 0.03463 -0.00601 -0.00641 0.00407 C18C 1 0.418741 0.145893 0.635969 11.00000 0.05254 0.04220 = 0.04657 -0.00075 -0.01840 0.00386 AFIX 43 H18C 2 0.444077 0.138457 0.663501 11.00000 -1.20000 AFIX 0 C19C 1 0.385156 0.090861 0.620204 11.00000 0.06050 0.03780 = 0.05855 0.00261 -0.01788 -0.00109 AFIX 43 H19C 2 0.387045 0.045180 0.636798 11.00000 -1.20000 AFIX 0 C20C 1 0.347652 0.101748 0.579306 11.00000 0.05669 0.03912 = 0.05829 -0.00658 -0.01844 -0.00717 AFIX 43 H20C 2 0.324876 0.062991 0.568251 11.00000 -1.20000 AFIX 0 C21C 1 0.343536 0.166808 0.555418 11.00000 0.04417 0.04360 = 0.04589 -0.00654 -0.01748 -0.00072 AFIX 43 H21C 2 0.317921 0.173231 0.527975 11.00000 -1.20000 AFIX 0 C1D 1 0.271693 0.546504 0.639661 11.00000 0.03414 0.02480 = 0.02279 0.00002 -0.00449 -0.00398 AFIX 43 H1D 2 0.272478 0.583656 0.665909 11.00000 -1.20000 AFIX 0 C2D 1 0.202200 0.534478 0.632868 11.00000 0.03415 0.02479 = 0.02080 0.00326 -0.00494 -0.00159 C3D 1 0.203000 0.479355 0.594179 11.00000 0.03288 0.02940 = 0.02144 0.00502 -0.00793 -0.00435 C4D 1 0.269010 0.437526 0.564608 11.00000 0.03828 0.02819 = 0.02089 -0.00101 -0.00666 -0.00245 AFIX 43 H4D 2 0.268147 0.399809 0.538862 11.00000 -1.20000 AFIX 0 C5D 1 0.336169 0.451382 0.573050 11.00000 0.03224 0.03006 = 0.02123 0.00120 -0.00321 -0.00122 C6D 1 0.339999 0.506730 0.609859 11.00000 0.03319 0.02847 = 0.02062 0.00292 -0.00375 -0.00378 C7D 1 0.128232 0.577631 0.668033 11.00000 0.03211 0.02760 = 0.02524 0.00098 -0.00737 0.00100 AFIX 13 H7D 2 0.091468 0.574282 0.646616 11.00000 -1.20000 AFIX 0 C8D 1 0.138949 0.657262 0.674837 11.00000 0.03618 0.02710 = 0.02502 0.00075 -0.00559 0.00127 AFIX 23 H8D1 2 0.090834 0.680220 0.702417 11.00000 -1.20000 H8D2 2 0.178987 0.661094 0.692553 11.00000 -1.20000 AFIX 0 C9D 1 0.160914 0.699305 0.618399 11.00000 0.03923 0.02957 = 0.02735 0.00189 -0.00643 0.00036 AFIX 23 H9D1 2 0.208676 0.676840 0.590002 11.00000 -1.20000 H9D2 2 0.120205 0.698302 0.601048 11.00000 -1.20000 AFIX 0 C10D 1 0.172109 0.776389 0.631220 11.00000 0.04968 0.03338 = 0.02940 0.00049 -0.00734 -0.00160 AFIX 23 H10G 2 0.127409 0.795081 0.664624 11.00000 -1.20000 H10H 2 0.217518 0.776661 0.643359 11.00000 -1.20000 AFIX 0 C11D 1 0.182274 0.826958 0.581173 11.00000 0.04218 0.03388 = 0.03382 0.00498 -0.00944 -0.00134 AFIX 23 H11G 2 0.136189 0.828629 0.569765 11.00000 -1.20000 H11H 2 0.226221 0.808207 0.547232 11.00000 -1.20000 AFIX 0 C12D 1 0.195527 0.902170 0.596393 11.00000 0.05330 0.03479 = 0.04251 0.00564 -0.01121 -0.00424 AFIX 23 H12G 2 0.153717 0.919233 0.632334 11.00000 -1.20000 H12H 2 0.243872 0.900894 0.604703 11.00000 -1.20000 AFIX 0 C13D 1 0.199454 0.954718 0.548670 11.00000 0.06757 0.03729 = 0.06107 0.01198 -0.01906 -0.00673 AFIX 137 H13J 2 0.238354 0.936600 0.512199 11.00000 -1.50000 H13K 2 0.212812 1.001045 0.559505 11.00000 -1.50000 H13L 2 0.149743 0.960604 0.543341 11.00000 -1.50000 AFIX 0 C14D 1 0.106352 0.403250 0.606458 11.00000 0.03418 0.03411 = 0.02779 0.00287 -0.01292 -0.00652 C15D 1 0.046407 0.406143 0.662184 11.00000 0.03302 0.03663 = 0.03021 -0.00042 -0.01172 -0.00399 C16D 1 0.046420 0.285484 0.658780 11.00000 0.04194 0.03544 = 0.03796 -0.00002 -0.01876 -0.00912 C17D 1 0.104255 0.282373 0.603574 11.00000 0.03672 0.03549 = 0.03639 -0.00005 -0.01745 -0.00786 C18D 1 0.133752 0.215543 0.575664 11.00000 0.04439 0.03857 = 0.04631 -0.00510 -0.01644 -0.00503 AFIX 43 H18D 2 0.171551 0.213136 0.537895 11.00000 -1.20000 AFIX 0 C19D 1 0.107652 0.154134 0.603262 11.00000 0.05360 0.03448 = 0.06779 -0.00192 -0.02776 -0.00769 AFIX 43 H19D 2 0.127940 0.109027 0.584587 11.00000 -1.20000 AFIX 0 C20D 1 0.051364 0.156830 0.658739 11.00000 0.05782 0.03653 = 0.06452 0.00984 -0.03117 -0.01680 AFIX 43 H20D 2 0.034808 0.113615 0.677709 11.00000 -1.20000 AFIX 0 C21D 1 0.020179 0.221108 0.685688 11.00000 0.05145 0.04391 = 0.04565 0.00812 -0.01811 -0.01871 AFIX 43 H21D 2 -0.019291 0.222493 0.722653 11.00000 -1.20000 AFIX 0 C1E 1 0.405884 -0.059224 0.229036 11.00000 0.02573 0.03024 = 0.02927 -0.00104 -0.00641 0.00026 AFIX 43 H1E 2 0.375978 -0.099365 0.234913 11.00000 -1.20000 AFIX 0 C2E 1 0.420814 -0.030662 0.276828 11.00000 0.02500 0.03204 = 0.02723 -0.00195 -0.00493 0.00312 C3E 1 0.465031 0.027479 0.266327 11.00000 0.02651 0.03441 = 0.02842 -0.00490 -0.00745 0.00041 C4E 1 0.491514 0.058623 0.212216 11.00000 0.02728 0.03429 = 0.03227 -0.00065 -0.00593 -0.00475 AFIX 43 H4E 2 0.520537 0.099363 0.206545 11.00000 -1.20000 AFIX 0 C5E 1 0.474436 0.028625 0.166652 11.00000 0.02542 0.03599 = 0.02678 0.00186 -0.00326 -0.00133 C6E 1 0.432939 -0.031399 0.173191 11.00000 0.02577 0.03113 = 0.02862 -0.00238 -0.00533 0.00133 C7E 1 0.389901 -0.062235 0.337677 11.00000 0.02895 0.03185 = 0.02716 -0.00106 -0.00768 -0.00024 AFIX 13 H7E 2 0.425382 -0.051981 0.358988 11.00000 -1.20000 AFIX 0 C8E 1 0.387055 -0.143793 0.334168 11.00000 0.03076 0.03144 = 0.02813 -0.00278 -0.00765 0.00290 AFIX 23 H8E1 2 0.352236 -0.154253 0.312878 11.00000 -1.20000 H8E2 2 0.438597 -0.164736 0.310787 11.00000 -1.20000 AFIX 0 C9E 1 0.361157 -0.181447 0.392310 11.00000 0.03691 0.03076 = 0.02928 -0.00136 -0.00881 0.00380 AFIX 23 H9E1 2 0.400386 -0.179640 0.411057 11.00000 -1.20000 H9E2 2 0.313094 -0.156919 0.418655 11.00000 -1.20000 AFIX 0 C10E 1 0.348734 -0.258885 0.381925 11.00000 0.03843 0.03244 = 0.03177 -0.00175 -0.00549 0.00061 AFIX 23 H10I 2 0.306249 -0.259092 0.366383 11.00000 -1.20000 H10J 2 0.395151 -0.280035 0.351216 11.00000 -1.20000 AFIX 0 C11E 1 0.331089 -0.307224 0.433761 11.00000 0.04927 0.03398 = 0.03440 0.00271 -0.01097 -0.00073 AFIX 23 H11I 2 0.283823 -0.287772 0.464536 11.00000 -1.20000 H11J 2 0.373168 -0.308000 0.449799 11.00000 -1.20000 AFIX 0 C12E 1 0.320960 -0.383085 0.417330 11.00000 0.05475 0.03977 = 0.03467 0.00343 -0.00823 -0.00546 AFIX 23 H12I 2 0.275485 -0.382770 0.405229 11.00000 -1.20000 H12J 2 0.365937 -0.400407 0.383589 11.00000 -1.20000 AFIX 0 C13E 1 0.311615 -0.434052 0.466710 11.00000 0.14324 0.04367 = 0.04902 0.00896 -0.02929 -0.02424 AFIX 137 H13M 2 0.357433 -0.436208 0.477763 11.00000 -1.50000 H13N 2 0.304197 -0.481862 0.454202 11.00000 -1.50000 H13O 2 0.267140 -0.417215 0.500262 11.00000 -1.50000 AFIX 0 C14E 1 0.451370 0.120719 0.333918 11.00000 0.03422 0.03721 = 0.03095 -0.00229 -0.01370 -0.00780 C15E 1 0.390079 0.123657 0.388949 11.00000 0.03429 0.03572 = 0.02847 -0.00093 -0.01369 -0.00764 C16E 1 0.376974 0.244490 0.383863 11.00000 0.04443 0.03402 = 0.04236 -0.00261 -0.01832 -0.01005 C17E 1 0.437135 0.241409 0.329553 11.00000 0.04659 0.03742 = 0.03716 -0.00102 -0.01644 -0.01254 C18E 1 0.458429 0.304946 0.299048 11.00000 0.06337 0.04334 = 0.04510 0.00399 -0.01833 -0.01920 AFIX 43 H18E 2 0.499308 0.303475 0.262833 11.00000 -1.20000 AFIX 0 C19E 1 0.419390 0.368854 0.322318 11.00000 0.07808 0.03834 = 0.06676 0.00862 -0.03216 -0.02138 AFIX 43 H19E 2 0.432434 0.411623 0.301473 11.00000 -1.20000 AFIX 0 C20E 1 0.360623 0.371686 0.376380 11.00000 0.06953 0.03475 = 0.08123 -0.00666 -0.02598 -0.00767 AFIX 43 H20E 2 0.334773 0.416561 0.391984 11.00000 -1.20000 AFIX 0 C21E 1 0.339654 0.311079 0.407218 11.00000 0.05737 0.03998 = 0.05895 -0.00975 -0.01434 -0.00966 AFIX 43 H21E 2 0.300129 0.313973 0.444175 11.00000 -1.20000 AFIX 0 C1F 1 0.245097 -0.046895 0.365470 11.00000 0.03235 0.02483 = 0.02186 0.00024 -0.00705 -0.00116 AFIX 43 H1F 2 0.248944 -0.087531 0.341055 11.00000 -1.20000 AFIX 0 C2F 1 0.172949 -0.013070 0.393998 11.00000 0.02986 0.02744 = 0.02040 0.00482 -0.00485 -0.00246 C3F 1 0.169544 0.046880 0.428705 11.00000 0.03095 0.02890 = 0.02023 0.00201 -0.00442 0.00130 C4F 1 0.233739 0.070944 0.436315 11.00000 0.03734 0.02557 = 0.02094 -0.00039 -0.00707 -0.00048 AFIX 43 H4F 2 0.229814 0.111255 0.461076 11.00000 -1.20000 AFIX 0 C5F 1 0.304037 0.035188 0.407151 11.00000 0.03198 0.03158 = 0.02176 0.00296 -0.00917 -0.00425 C6F 1 0.311751 -0.024222 0.370906 11.00000 0.02944 0.02876 = 0.02134 0.00307 -0.00601 -0.00110 C7F 1 0.101170 -0.041257 0.387851 11.00000 0.02752 0.03200 = 0.02290 0.00124 -0.00332 -0.00228 AFIX 13 H7F 2 0.057173 -0.021298 0.421983 11.00000 -1.20000 AFIX 0 C8F 1 0.101254 -0.123063 0.391262 11.00000 0.03385 0.03297 = 0.03088 0.00308 -0.00742 -0.00607 AFIX 23 H8F1 2 0.054714 -0.138188 0.385249 11.00000 -1.20000 H8F2 2 0.145867 -0.144646 0.359162 11.00000 -1.20000 AFIX 0 C9F 1 0.104076 -0.152024 0.448817 11.00000 0.05312 0.04595 = 0.03980 0.00666 -0.01041 -0.00566 AFIX 23 H9F1 2 0.073385 -0.118381 0.480819 11.00000 -1.20000 H9F2 2 0.157481 -0.154265 0.448056 11.00000 -1.20000 AFIX 0 C10F 1 0.074212 -0.226318 0.461637 11.00000 0.05312 0.04595 = 0.03980 0.00666 -0.01041 -0.00566 AFIX 23 H10K 2 0.075625 -0.240135 0.500439 11.00000 -1.20000 H10L 2 0.020076 -0.222891 0.464178 11.00000 -1.20000 AFIX 0 C11F 1 0.114859 -0.283887 0.419604 11.00000 0.10200 0.05240 = 0.06378 0.00504 -0.03006 -0.00628 AFIX 23 H11K 2 0.168918 -0.287703 0.417271 11.00000 -1.20000 H11L 2 0.113754 -0.270054 0.380724 11.00000 -1.20000 AFIX 0 C12F 1 0.083857 -0.358281 0.432812 11.00000 0.09433 0.04676 = 0.09358 0.00776 -0.02938 -0.00842 AFIX 23 H12K 2 0.029712 -0.354317 0.435373 11.00000 -1.20000 H12L 2 0.112114 -0.390944 0.399373 11.00000 -1.20000 AFIX 0 C13F 1 0.088325 -0.390601 0.484878 11.00000 0.08287 0.08490 = 0.08834 -0.00600 -0.00990 -0.00927 AFIX 137 H13P 2 0.141648 -0.395439 0.483029 11.00000 -1.50000 H13Q 2 0.068351 -0.438032 0.488431 11.00000 -1.50000 H13R 2 0.058033 -0.360442 0.518790 11.00000 -1.50000 AFIX 0 C14F 1 0.087703 0.147698 0.432927 11.00000 0.03162 0.03322 = 0.02572 -0.00088 -0.00095 0.00493 C15F 1 0.043467 0.148888 0.394878 11.00000 0.02774 0.03497 = 0.02719 -0.00314 -0.00064 0.00480 C16F 1 0.062546 0.266587 0.379290 11.00000 0.03356 0.03604 = 0.03603 -0.00037 -0.00504 0.00594 C17F 1 0.102951 0.266313 0.418933 11.00000 0.03671 0.03391 = 0.03549 -0.00094 -0.00432 0.00522 C18F 1 0.130642 0.330154 0.431384 11.00000 0.04861 0.03763 = 0.05168 -0.00272 -0.01789 0.00209 AFIX 43 H18F 2 0.157022 0.330496 0.458470 11.00000 -1.20000 AFIX 0 C19F 1 0.119335 0.391615 0.404267 11.00000 0.05409 0.03387 = 0.06564 0.00087 -0.01728 -0.00214 AFIX 43 H19F 2 0.138009 0.434593 0.412829 11.00000 -1.20000 AFIX 0 C20F 1 0.080650 0.392439 0.364001 11.00000 0.05507 0.03718 = 0.06018 0.00958 -0.01458 0.00405 AFIX 43 H20F 2 0.073960 0.435525 0.345181 11.00000 -1.20000 AFIX 0 C21F 1 0.052489 0.330858 0.351859 11.00000 0.04558 0.04316 = 0.04719 0.00619 -0.01454 0.00531 AFIX 43 H21F 2 0.026049 0.331597 0.324782 11.00000 -1.20000 AFIX 0 C1G 1 0.117044 -0.049635 0.279259 11.00000 0.02613 0.03078 = 0.02667 0.00238 -0.00606 -0.00378 AFIX 43 H1G 2 0.149514 -0.091963 0.275966 11.00000 -1.20000 AFIX 0 C2G 1 0.100848 -0.026425 0.230048 11.00000 0.02539 0.03274 = 0.02553 0.00069 -0.00525 -0.00676 C3G 1 0.053811 0.035713 0.236350 11.00000 0.02609 0.03860 = 0.02736 0.00602 -0.00658 -0.00506 C4G 1 0.024174 0.074840 0.288329 11.00000 0.02661 0.03395 = 0.03142 0.00226 -0.00493 0.00200 AFIX 43 H4G 2 -0.007624 0.117573 0.291372 11.00000 -1.20000 AFIX 0 C5G 1 0.042247 0.049849 0.335646 11.00000 0.02612 0.03608 = 0.02681 -0.00133 -0.00229 -0.00174 C6G 1 0.087382 -0.013071 0.333240 11.00000 0.02460 0.03224 = 0.02642 0.00230 -0.00491 -0.00562 C7G 1 0.133409 -0.067164 0.171196 11.00000 0.03139 0.03184 = 0.02350 0.00182 -0.00805 -0.00604 AFIX 13 H7G 2 0.097170 -0.056414 0.149631 11.00000 -1.20000 AFIX 0 C8G 1 0.138654 -0.148290 0.178757 11.00000 0.03896 0.03393 = 0.02682 0.00113 -0.00938 -0.01108 AFIX 23 H8G1 2 0.175207 -0.159948 0.199354 11.00000 -1.20000 H8G2 2 0.088090 -0.162174 0.204138 11.00000 -1.20000 AFIX 0 C9G 1 0.163309 -0.193867 0.122577 11.00000 0.04372 0.03667 = 0.02813 -0.00005 -0.01086 -0.00885 AFIX 23 H9G1 2 0.126200 -0.184260 0.102147 11.00000 -1.20000 H9G2 2 0.213770 -0.180529 0.096563 11.00000 -1.20000 AFIX 0 C10G 1 0.168070 -0.272914 0.135356 11.00000 0.04726 0.03760 = 0.03032 -0.00183 -0.01151 -0.00821 AFIX 23 H10M 2 0.118003 -0.284838 0.163011 11.00000 -1.20000 H10N 2 0.206120 -0.281797 0.155032 11.00000 -1.20000 AFIX 0 C11G 1 0.189484 -0.323235 0.082587 11.00000 0.05529 0.03844 = 0.03467 -0.00433 -0.01231 -0.00914 AFIX 23 H11M 2 0.149321 -0.317600 0.064619 11.00000 -1.20000 H11N 2 0.237718 -0.309436 0.053499 11.00000 -1.20000 AFIX 0 C12G 1 0.199313 -0.400846 0.096934 11.00000 0.05635 0.04088 = 0.04204 -0.00619 -0.00918 -0.00708 AFIX 23 H12M 2 0.150953 -0.414655 0.125853 11.00000 -1.20000 H12N 2 0.239188 -0.406342 0.115192 11.00000 -1.20000 AFIX 0 C13G 1 0.221180 -0.451318 0.044512 11.00000 0.13329 0.04199 = 0.06616 -0.01691 -0.03025 -0.00128 AFIX 137 H13S 2 0.180048 -0.449230 0.028045 11.00000 -1.50000 H13T 2 0.229503 -0.500274 0.056448 11.00000 -1.50000 H13U 2 0.268162 -0.437159 0.015071 11.00000 -1.50000 AFIX 0 C14G 1 0.064368 0.117852 0.161061 11.00000 0.03048 0.04000 = 0.02908 0.00580 -0.01048 0.00045 C15G 1 0.121918 0.108415 0.104370 11.00000 0.03279 0.03459 = 0.02757 -0.00104 -0.01228 0.00024 C16G 1 0.124809 0.229179 0.097396 11.00000 0.03611 0.03509 = 0.02769 -0.00037 -0.01135 0.00502 C17G 1 0.071679 0.237969 0.154886 11.00000 0.03564 0.03898 = 0.03013 0.00169 -0.00889 0.00781 C18G 1 0.052896 0.307124 0.180346 11.00000 0.04508 0.04267 = 0.03508 -0.00355 -0.00421 0.01469 AFIX 43 H18G 2 0.017956 0.313729 0.219058 11.00000 -1.20000 AFIX 0 C19G 1 0.084341 0.364562 0.149997 11.00000 0.05061 0.03539 = 0.04252 -0.00378 -0.01322 0.01217 AFIX 43 H19G 2 0.072374 0.410866 0.168088 11.00000 -1.20000 AFIX 0 C20G 1 0.134038 0.356304 0.092529 11.00000 0.05429 0.03487 = 0.04244 0.00345 -0.01315 0.00419 AFIX 43 H20G 2 0.153980 0.397245 0.071357 11.00000 -1.20000 AFIX 0 C21G 1 0.154429 0.289479 0.066240 11.00000 0.05137 0.03960 = 0.02994 0.00136 -0.00686 0.00170 AFIX 43 H21G 2 0.188447 0.284237 0.027131 11.00000 -1.20000 AFIX 0 C1H 1 0.277503 -0.063215 0.142965 11.00000 0.03525 0.02467 = 0.02169 -0.00104 -0.00656 -0.00293 AFIX 43 H1H 2 0.275954 -0.099674 0.170333 11.00000 -1.20000 AFIX 0 C2H 1 0.347978 -0.037108 0.112370 11.00000 0.03092 0.02758 = 0.02118 -0.00437 -0.00431 -0.00114 C3H 1 0.347448 0.017713 0.073752 11.00000 0.03463 0.02909 = 0.02081 -0.00313 -0.00319 -0.00710 C4H 1 0.281794 0.043212 0.064297 11.00000 0.03947 0.02774 = 0.02001 -0.00003 -0.00672 -0.00533 AFIX 43 H4H 2 0.283296 0.079896 0.037118 11.00000 -1.20000 AFIX 0 C5H 1 0.213825 0.014735 0.094846 11.00000 0.03504 0.02757 = 0.02191 -0.00415 -0.00834 -0.00078 C6H 1 0.209257 -0.038655 0.135514 11.00000 0.03312 0.02772 = 0.02131 -0.00293 -0.00671 -0.00411 C7H 1 0.421466 -0.066878 0.120571 11.00000 0.02904 0.03515 = 0.02416 -0.00188 -0.00395 -0.00105 AFIX 13 H7H 2 0.464410 -0.053927 0.085316 11.00000 -1.20000 AFIX 0 C8H 1 0.427612 -0.148675 0.123727 11.00000 0.03710 0.03554 = 0.03504 -0.00510 -0.00940 0.00386 AFIX 23 H8H1 2 0.476624 -0.163838 0.128990 11.00000 -1.20000 H8H2 2 0.386127 -0.162883 0.158760 11.00000 -1.20000 AFIX 0 C9H 1 0.423280 -0.189335 0.070920 11.00000 0.04192 0.04834 = 0.04485 -0.01801 -0.00901 0.00194 PART 2 AFIX 23 H9HC 2 0.460850 -0.172740 0.034651 10.70000 -1.20000 H9HD 2 0.371663 -0.181329 0.068254 10.70000 -1.20000 PART 1 AFIX 23 H9HA 2 0.368195 -0.190137 0.077045 10.30000 -1.20000 H9HB 2 0.444341 -0.158157 0.037327 10.30000 -1.20000 PART 2 AFIX 0 C10H 1 0.441569 -0.271268 0.079417 10.70000 0.07440 0.05038 = 0.05039 -0.02174 -0.03319 0.01536 AFIX 23 H10O 2 0.495196 -0.278253 0.077934 10.70000 -1.20000 H10P 2 0.408740 -0.284250 0.118851 10.70000 -1.20000 AFIX 0 C11H 1 0.430630 -0.322090 0.035756 10.70000 0.06770 0.03783 = 0.05672 -0.00949 -0.02642 -0.00159 AFIX 23 H11O 2 0.375260 -0.321878 0.042676 10.70000 -1.20000 H11P 2 0.454894 -0.303172 -0.003624 10.70000 -1.20000 AFIX 0 C12H 1 0.461147 -0.398128 0.035511 10.70000 0.14996 0.04721 = 0.11183 -0.00505 -0.06956 -0.00149 AFIX 23 H12O 2 0.449695 -0.425186 0.005017 10.70000 -1.20000 H12P 2 0.517363 -0.398955 0.024037 10.70000 -1.20000 AFIX 0 C13H 1 0.433129 -0.434916 0.088756 10.70000 0.16419 0.08293 = 0.11623 -0.00067 -0.07108 -0.00587 AFIX 33 H13V 2 0.456889 -0.483932 0.083498 10.70000 -1.50000 H13W 2 0.445547 -0.409919 0.119267 10.70000 -1.50000 H13$ 2 0.377649 -0.436239 0.100183 10.70000 -1.50000 PART 1 AFIX 0 C10I 1 0.455943 -0.260551 0.050720 10.30000 0.04922 0.05806 = 0.02828 -0.01998 -0.01184 0.00964 AFIX 23 H10Q 2 0.510243 -0.265541 0.047700 10.30000 -1.20000 H10R 2 0.452765 -0.270735 0.011837 10.30000 -1.20000 AFIX 0 C11I 1 0.411004 -0.311105 0.094380 10.30000 0.07028 0.04932 = 0.06575 0.00779 -0.03659 -0.01218 AFIX 23 H11Q 2 0.413609 -0.298508 0.133023 10.30000 -1.20000 H11R 2 0.356884 -0.304136 0.097133 10.30000 -1.20000 AFIX 0 C12I 1 0.435884 -0.385498 0.081636 10.30000 0.11794 0.02666 = 0.12278 0.00703 -0.05258 -0.00229 AFIX 23 H12Q 2 0.412939 -0.412385 0.117565 10.30000 -1.20000 H12R 2 0.491896 -0.390610 0.072203 10.30000 -1.20000 AFIX 0 C13I 1 0.418551 -0.419352 0.034865 10.30000 0.06152 0.09322 = 0.10507 0.04169 -0.02219 -0.03169 AFIX 33 H13Z 2 0.438348 -0.469666 0.030493 10.30000 -1.50000 H131 2 0.363144 -0.416600 0.043970 10.30000 -1.50000 H132 2 0.442413 -0.394739 -0.001570 10.30000 -1.50000 PART 0 AFIX 0 C14H 1 0.421457 0.114359 0.064131 11.00000 0.03264 0.03898 = 0.02456 0.00500 -0.00290 -0.01067 C15H 1 0.464767 0.119173 0.102407 11.00000 0.02976 0.03911 = 0.02814 0.00432 -0.00416 -0.00851 C16H 1 0.433058 0.238274 0.114094 11.00000 0.03759 0.04219 = 0.03590 0.00427 -0.00960 -0.01308 C17H 1 0.393006 0.234706 0.074134 11.00000 0.03974 0.03957 = 0.03341 0.00657 -0.00844 -0.01055 C18H 1 0.357935 0.297417 0.060183 11.00000 0.05209 0.04434 = 0.04389 0.00652 -0.01863 -0.00939 AFIX 43 H18H 2 0.331652 0.295334 0.033125 11.00000 -1.20000 AFIX 0 C19H 1 0.361591 0.361417 0.085498 11.00000 0.05511 0.04199 = 0.05830 0.00735 -0.02051 -0.00463 AFIX 43 H19H 2 0.338112 0.403866 0.075792 11.00000 -1.20000 AFIX 0 C20H 1 0.399972 0.364781 0.125891 11.00000 0.05939 0.04081 = 0.06324 -0.00651 -0.02220 -0.00824 AFIX 43 H20H 2 0.401714 0.409604 0.143439 11.00000 -1.20000 AFIX 0 C21H 1 0.434755 0.304785 0.140318 11.00000 0.05199 0.04489 = 0.05193 -0.00247 -0.02169 -0.00889 AFIX 43 H21H 2 0.460026 0.307896 0.167962 11.00000 -1.20000 AFIX 0 N1R 3 0.189239 0.115817 0.707888 11.00000 0.08984 0.05082 = 0.09332 -0.00737 -0.04848 -0.00109 C1R 1 0.248277 0.374661 0.765076 11.00000 0.04592 0.04451 = 0.05521 -0.00880 -0.01240 -0.00733 AFIX 43 H1R 2 0.257286 0.420900 0.776131 11.00000 -1.20000 AFIX 0 C2R 1 0.236642 0.364444 0.712761 11.00000 0.04859 0.05086 = 0.04790 0.00978 -0.01350 -0.00439 AFIX 43 H2R 2 0.237774 0.403673 0.687866 11.00000 -1.20000 AFIX 0 C3R 1 0.223403 0.297515 0.696596 11.00000 0.04322 0.05775 = 0.03329 0.00106 -0.01389 -0.00008 AFIX 43 H3R 2 0.215834 0.290420 0.660467 11.00000 -1.20000 AFIX 0 C4R 1 0.221168 0.240270 0.733497 11.00000 0.03609 0.04332 = 0.04029 -0.00367 -0.01182 0.00103 C5R 1 0.233585 0.251016 0.785949 11.00000 0.04298 0.05284 = 0.04053 0.00896 -0.01613 -0.00333 AFIX 43 H5R 2 0.232848 0.212023 0.810994 11.00000 -1.20000 AFIX 0 C6R 1 0.246824 0.317674 0.801351 11.00000 0.04491 0.06409 = 0.03670 -0.00556 -0.01460 -0.00463 AFIX 43 H6R 2 0.255078 0.324889 0.837208 11.00000 -1.20000 AFIX 0 C7R 1 0.204250 0.171004 0.718610 11.00000 0.05575 0.04916 = 0.05911 -0.00190 -0.02622 0.00237 N1S 3 0.267198 0.683264 0.754637 11.00000 0.06201 0.04349 = 0.04827 -0.00139 -0.01872 -0.00711 C1S 1 0.246389 0.968511 0.760404 11.00000 0.09727 0.04097 = 0.09656 -0.00040 -0.04137 0.00299 AFIX 43 H1S 2 0.242855 1.019376 0.761496 11.00000 -1.20000 AFIX 0 C2S 1 0.316327 0.931235 0.749634 11.00000 0.07253 0.05120 = 0.08077 0.01132 -0.02686 -0.01590 AFIX 43 H2S 2 0.360720 0.956475 0.743134 11.00000 -1.20000 AFIX 0 C3S 1 0.321858 0.857902 0.748299 11.00000 0.04800 0.04978 = 0.05214 0.00056 -0.01520 -0.00338 AFIX 43 H3S 2 0.369991 0.832072 0.740580 11.00000 -1.20000 AFIX 0 C4S 1 0.256342 0.821611 0.758350 11.00000 0.04653 0.04066 = 0.03049 -0.00221 -0.01022 -0.00151 C5S 1 0.185613 0.859220 0.769387 11.00000 0.04612 0.05937 = 0.05246 -0.00761 -0.01434 0.00376 AFIX 43 H5S 2 0.140775 0.834438 0.776666 11.00000 -1.20000 AFIX 0 C6S 1 0.181887 0.932705 0.769552 11.00000 0.07159 0.06373 = 0.08721 -0.01099 -0.03277 0.02404 AFIX 43 H6S 2 0.134253 0.958985 0.776055 11.00000 -1.20000 AFIX 0 C7S 1 0.262007 0.744649 0.756604 11.00000 0.04450 0.05033 = 0.03188 -0.00117 -0.01120 -0.00441 N1T 3 0.205802 0.386146 0.215221 11.00000 0.08346 0.05231 = 0.09624 0.00342 -0.03377 -0.00342 C1T 1 0.265001 0.114106 0.261300 11.00000 0.05357 0.04906 = 0.05847 0.01020 -0.01363 0.00149 AFIX 43 H1T 2 0.274420 0.065850 0.270489 11.00000 -1.20000 AFIX 0 C2T 1 0.264969 0.169035 0.298737 11.00000 0.05575 0.07589 = 0.03712 0.00550 -0.01791 -0.00064 AFIX 43 H2T 2 0.274544 0.158410 0.333790 11.00000 -1.20000 AFIX 0 C3T 1 0.251363 0.238559 0.286169 11.00000 0.05258 0.06291 = 0.04394 -0.00988 -0.01939 -0.00394 AFIX 43 H3T 2 0.251791 0.276023 0.312276 11.00000 -1.20000 AFIX 0 C4T 1 0.236925 0.254490 0.235318 11.00000 0.03679 0.04710 = 0.04294 -0.00027 -0.00766 -0.00573 C5T 1 0.237411 0.199767 0.196691 11.00000 0.04565 0.06160 = 0.03388 0.00031 -0.01401 -0.00367 AFIX 43 H5T 2 0.228344 0.210611 0.161479 11.00000 -1.20000 AFIX 0 C6T 1 0.251123 0.129703 0.209785 11.00000 0.05108 0.04974 = 0.04949 -0.01507 -0.01392 -0.00095 AFIX 43 H6T 2 0.251122 0.092025 0.183721 11.00000 -1.20000 AFIX 0 C7T 1 0.220014 0.327772 0.223467 11.00000 0.05474 0.04683 = 0.06496 0.00176 -0.01821 -0.00661 N1U 3 0.262176 0.800407 0.258286 11.00000 0.05485 0.04340 = 0.04963 0.00125 -0.02325 -0.00189 C1U 1 0.287977 0.515761 0.258175 11.00000 0.08961 0.04447 = 0.10022 -0.00301 -0.03396 -0.00172 AFIX 43 H1U 2 0.293559 0.464948 0.258163 11.00000 -1.20000 AFIX 0 C2U 1 0.349496 0.553566 0.252244 11.00000 0.07638 0.04792 = 0.10190 -0.01068 -0.03873 0.00735 AFIX 43 H2U 2 0.397412 0.529096 0.248033 11.00000 -1.20000 AFIX 0 C3U 1 0.342624 0.626970 0.252317 11.00000 0.05827 0.04338 = 0.06228 -0.00535 -0.02195 0.00161 AFIX 43 H3U 2 0.385615 0.653504 0.248046 11.00000 -1.20000 AFIX 0 C4U 1 0.271863 0.662311 0.258726 11.00000 0.04877 0.04091 = 0.03210 -0.00095 -0.01037 -0.00547 C5U 1 0.208720 0.624168 0.264706 11.00000 0.05499 0.05299 = 0.05514 0.00268 -0.01406 -0.01091 AFIX 43 H5U 2 0.160576 0.648233 0.269032 11.00000 -1.20000 AFIX 0 C6U 1 0.217794 0.549370 0.264199 11.00000 0.07266 0.05938 = 0.08360 0.00233 -0.02115 -0.02651 AFIX 43 H6U 2 0.175616 0.521871 0.268003 11.00000 -1.20000 AFIX 0 C7U 1 0.266064 0.739379 0.258331 11.00000 0.03945 0.04487 = 0.03395 -0.00170 -0.01226 -0.00222 HKLF 4 REM qxcavphcn_a.res in P-1 REM wR2 = 0.1895, GooF = S = 1.018, Restrained GooF = 1.019 for all data REM R1 = 0.0644 for 23928 Fo > 4sig(Fo) and 0.0887 for all 32799 data REM 2120 parameters refined using 138 restraints END WGHT 0.0909 5.2693 REM Highest difference peak 1.267, deepest hole -0.739, 1-sigma level 0.057 Q1 1 0.0997 0.8104 0.9712 11.00000 0.05 1.27 Q2 1 0.3940 0.7723 0.5943 11.00000 0.05 1.07 Q3 1 0.0978 0.9360 1.0022 11.00000 0.05 0.82 Q4 1 0.4216 -0.4540 0.0069 11.00000 0.05 0.81 Q5 1 0.0963 0.9032 0.9810 11.00000 0.05 0.73 ; _shelx_res_checksum 27001 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 N N1A 0.01973(11) 0.32461(12) 0.86763(9) 0.0373(4) Uani d 1 . . N N2A 0.10037(12) 0.31295(12) 0.94684(9) 0.0369(4) Uani d 1 . . N N1B 0.33309(12) 0.29008(11) 0.92545(8) 0.0366(4) Uani d 1 . . N N2B 0.43666(11) 0.26871(12) 0.81017(9) 0.0379(5) Uani d 1 . . N N1C 0.45246(11) 0.26805(12) 0.62597(9) 0.0371(5) Uani d 1 . . N N2C 0.37174(11) 0.29061(12) 0.54755(8) 0.0364(4) Uani d 1 . . N N1D 0.13381(11) 0.34407(11) 0.57744(8) 0.0337(4) Uani d 1 . . N N2D 0.01625(12) 0.34954(12) 0.68750(9) 0.0377(5) Uani d 1 . . N N1E 0.47519(12) 0.17761(12) 0.30519(9) 0.0381(5) Uani d 1 . . N N2E 0.35445(12) 0.18310(12) 0.41338(9) 0.0373(4) Uani d 1 . . N N1F 0.11625(11) 0.20408(11) 0.44473(8) 0.0356(4) Uani d 1 . . N N2F 0.03169(11) 0.20625(12) 0.36850(9) 0.0370(4) Uani d 1 . . N N1G 0.03976(11) 0.17993(12) 0.18571(8) 0.0376(5) Uani d 1 . . N N2G 0.14979(11) 0.16189(11) 0.07271(8) 0.0337(4) Uani d 1 . . N N1H 0.38721(12) 0.16992(12) 0.04984(8) 0.0370(4) Uani d 1 . . N N2H 0.46979(12) 0.17871(12) 0.12709(9) 0.0388(5) Uani d 1 . . O O1A 0.00098(9) 0.44601(9) 0.88824(7) 0.0335(3) Uani d 1 . . O O2A 0.08588(9) 0.43600(9) 0.95831(6) 0.0338(3) Uani d 1 . . O O1B 0.35557(9) 0.40976(9) 0.91870(7) 0.0337(3) Uani d 1 . . O O2B 0.46379(9) 0.38701(9) 0.81292(7) 0.0352(4) Uani d 1 . . O O1C 0.48625(9) 0.38453(9) 0.61051(7) 0.0345(4) Uani d 1 . . O O2C 0.40256(9) 0.40847(9) 0.54166(6) 0.0334(3) Uani d 1 . . O O1D 0.13511(9) 0.46676(9) 0.58421(6) 0.0319(3) Uani d 1 . . O O2D 0.01966(9) 0.47234(9) 0.68771(7) 0.0341(3) Uani d 1 . . O O1E 0.48563(9) 0.05487(9) 0.31228(7) 0.0341(3) Uani d 1 . . O O2E 0.36934(9) 0.06004(9) 0.41532(6) 0.0323(3) Uani d 1 . . O O1F 0.09842(9) 0.08375(9) 0.45783(6) 0.0317(3) Uani d 1 . . O O2F 0.01090(9) 0.08749(9) 0.38962(6) 0.0333(3) Uani d 1 . . O O1G 0.03305(9) 0.05764(9) 0.18821(7) 0.0345(4) Uani d 1 . . O O2G 0.14735(9) 0.03970(9) 0.08363(6) 0.0320(3) Uani d 1 . . O O1H 0.41613(9) 0.04782(9) 0.04268(6) 0.0341(4) Uani d 1 . . O O2H 0.50288(9) 0.05743(9) 0.11104(7) 0.0349(4) Uani d 1 . . C C1A 0.11209(12) 0.56298(12) 0.77600(9) 0.0286(4) Uani d 1 . . H H1A 0.146513 0.599229 0.771971 0.034 Uiso calc 1 . . C C2A 0.08176(12) 0.53194(12) 0.83023(9) 0.0288(4) Uani d 1 . . C C3A 0.03400(12) 0.47712(12) 0.83380(9) 0.0290(4) Uani d 1 . . C C4A 0.01352(12) 0.45546(13) 0.78728(9) 0.0305(5) Uani d 1 . . H H4A -0.019900 0.418364 0.791137 0.037 Uiso calc 1 . . C C5A 0.04355(12) 0.48988(13) 0.73467(9) 0.0304(5) Uani d 1 . . C C6A 0.09400(12) 0.54303(12) 0.72719(9) 0.0284(4) Uani d 1 . . C C7A 0.09606(12) 0.55876(12) 0.88458(9) 0.0302(5) Uani d 1 . . H H7A 0.050864 0.547921 0.918968 0.036 Uiso calc 1 . . C C8A 0.10142(14) 0.64013(13) 0.88531(10) 0.0366(5) Uani d 1 . . H H8A1 0.147926 0.652304 0.853417 0.044 Uiso calc 1 . . H H8A2 0.056830 0.663885 0.877726 0.044 Uiso calc 1 . . C C9A 0.10401(17) 0.66927(16) 0.94312(12) 0.0511(7) Uani d 1 . . H H9A1 0.053928 0.663371 0.973523 0.061 Uiso calc 1 . . H H9A2 0.142660 0.638993 0.953716 0.061 Uiso calc 1 . . C C10A 0.1218(3) 0.7463(2) 0.94541(19) 0.0819(12) Uani d 1 . . H H10A 0.124029 0.756816 0.984540 0.098 Uiso calc 1 . . H H10B 0.173188 0.751874 0.916677 0.098 Uiso calc 1 . . C C11A 0.0687(2) 0.7992(2) 0.93400(17) 0.0741(10) Uani d 1 . . H H11A 0.015931 0.788968 0.957582 0.089 Uiso calc 1 . . H H11B 0.073688 0.795814 0.892352 0.089 Uiso calc 1 . . C C12A 0.0835(3) 0.8781(2) 0.9491(2) 0.0891(9) Uani d 1 . . H H12A 0.077387 0.881824 0.990977 0.107 Uiso calc 1 . . H H12B 0.136526 0.888048 0.926132 0.107 Uiso calc 1 . . C C13A 0.0310(3) 0.9308(2) 0.9365(2) 0.0891(9) Uani d 1 . . H H13A 0.038379 0.928452 0.894783 0.134 Uiso calc 1 . . H H13B 0.040764 0.978722 0.947070 0.134 Uiso calc 1 . . H H13C -0.021544 0.920860 0.959076 0.134 Uiso calc 1 . . C C14A 0.03119(12) 0.37926(13) 0.89471(9) 0.0325(5) Uani d 1 . . C C15A 0.07362(13) 0.37376(14) 0.93398(9) 0.0337(5) Uani d 1 . . C C16A 0.08748(14) 0.25322(14) 0.92016(11) 0.0388(5) Uani d 1 . . C C17A 0.04907(14) 0.25912(14) 0.87915(11) 0.0379(5) Uani d 1 . . C C18A 0.04098(17) 0.19712(16) 0.85006(13) 0.0484(6) Uani d 1 . . H H18A 0.016045 0.200673 0.822026 0.058 Uiso calc 1 . . C C19A 0.06875(18) 0.13180(17) 0.86189(15) 0.0551(7) Uani d 1 . . H H19A 0.063055 0.090108 0.842039 0.066 Uiso calc 1 . . C C20A 0.10571(18) 0.12589(17) 0.90325(15) 0.0548(7) Uani d 1 . . H H20A 0.124559 0.080105 0.911285 0.066 Uiso calc 1 . . C C21A 0.11485(17) 0.18509(15) 0.93202(13) 0.0474(6) Uani d 1 . . H H21A 0.139702 0.180364 0.960057 0.057 Uiso calc 1 . . C C1B 0.23969(12) 0.53729(12) 0.86306(9) 0.0279(4) Uani d 1 . . H H1B 0.246255 0.576118 0.837168 0.033 Uiso calc 1 . . C C2B 0.30450(13) 0.50271(12) 0.86999(9) 0.0290(4) Uani d 1 . . C C3B 0.29276(13) 0.44648(12) 0.90834(9) 0.0295(5) Uani d 1 . . C C4B 0.22095(13) 0.42457(12) 0.93779(9) 0.0306(5) Uani d 1 . . H H4B 0.214518 0.385889 0.963811 0.037 Uiso calc 1 . . C C5B 0.15847(12) 0.45988(12) 0.92877(9) 0.0288(4) Uani d 1 . . C C6B 0.16574(13) 0.51797(12) 0.89209(9) 0.0284(4) Uani d 1 . . C C7B 0.38444(13) 0.52427(13) 0.83519(9) 0.0312(5) Uani d 1 . . H H7B 0.419651 0.505949 0.855868 0.037 Uiso calc 1 . . C C8B 0.38895(14) 0.60540(13) 0.83051(10) 0.0357(5) Uani d 1 . . H H8B1 0.442184 0.614983 0.807673 0.043 Uiso calc 1 . . H H8B2 0.356490 0.623538 0.808089 0.043 Uiso calc 1 . . C C9B 0.36497(15) 0.64836(14) 0.88789(10) 0.0381(5) Uani d 1 . . H H9B1 0.315722 0.633032 0.914428 0.046 Uiso calc 1 . . H H9B2 0.403671 0.639124 0.906927 0.046 Uiso calc 1 . . C C10B 0.35690(15) 0.72799(14) 0.87680(10) 0.0383(5) Uani d 1 . . H H10C 0.318157 0.736131 0.857678 0.046 Uiso calc 1 . . H H10D 0.406093 0.741929 0.849143 0.046 Uiso calc 1 . . C C11B 0.33429(16) 0.77695(14) 0.93070(10) 0.0399(6) Uani d 1 . . H H11C 0.287618 0.760690 0.960144 0.048 Uiso calc 1 . . H H11D 0.375511 0.773243 0.947682 0.048 Uiso calc 1 . . C C12B 0.31972(17) 0.85416(15) 0.91742(11) 0.0445(6) Uani d 1 . . H H12C 0.279085 0.857641 0.899852 0.053 Uiso calc 1 . . H H12D 0.366656 0.870496 0.888352 0.053 Uiso calc 1 . . C C13B 0.2960(3) 0.90339(18) 0.97096(14) 0.0878(15) Uani d 1 . . H H13D 0.249375 0.887761 0.999856 0.132 Uiso calc 1 . . H H13E 0.286575 0.952510 0.959885 0.132 Uiso calc 1 . . H H13F 0.336881 0.901689 0.987725 0.132 Uiso calc 1 . . C C14B 0.36946(13) 0.34139(13) 0.89522(10) 0.0334(5) Uani d 1 . . C C15B 0.42359(13) 0.32961(14) 0.83769(10) 0.0337(5) Uani d 1 . . C C16B 0.39646(14) 0.21372(14) 0.83978(10) 0.0371(5) Uani d 1 . . C C17B 0.34678(14) 0.22397(14) 0.89810(10) 0.0378(5) Uani d 1 . . C C18B 0.30878(17) 0.16579(15) 0.92839(12) 0.0484(7) Uani d 1 . . H H18B 0.276695 0.171761 0.968008 0.058 Uiso calc 1 . . C C19B 0.31840(19) 0.10066(16) 0.90033(14) 0.0547(7) Uani d 1 . . H H19B 0.292422 0.061556 0.920586 0.066 Uiso calc 1 . . C C20B 0.36631(18) 0.09103(16) 0.84188(13) 0.0508(7) Uani d 1 . . H H20B 0.371890 0.045641 0.822911 0.061 Uiso calc 1 . . C C21B 0.40481(15) 0.14605(15) 0.81215(12) 0.0443(6) Uani d 1 . . H H21B 0.437327 0.138811 0.772743 0.053 Uiso calc 1 . . C C1C 0.39979(12) 0.51949(13) 0.72657(9) 0.0302(5) Uani d 1 . . H H1C 0.374357 0.566019 0.731655 0.036 Uiso calc 1 . . C C2C 0.42397(12) 0.48674(13) 0.67108(9) 0.0301(5) Uani d 1 . . C C3C 0.45892(12) 0.41777(13) 0.66618(9) 0.0317(5) Uani d 1 . . C C4C 0.47094(12) 0.38297(13) 0.71257(10) 0.0322(5) Uani d 1 . . H H4C 0.494853 0.335816 0.707837 0.039 Uiso calc 1 . . C C5C 0.44716(12) 0.41871(13) 0.76614(10) 0.0319(5) Uani d 1 . . C C6C 0.41110(12) 0.48731(13) 0.77475(9) 0.0306(5) Uani d 1 . . C C7C 0.41435(12) 0.52395(13) 0.61789(9) 0.0308(5) Uani d 1 . . H H7C 0.456897 0.503817 0.582861 0.037 Uiso calc 1 . . C C8C 0.42341(14) 0.60478(14) 0.62102(10) 0.0368(5) Uani d 1 . . H H8C1 0.383934 0.624894 0.657109 0.044 Uiso calc 1 . . H H8C2 0.473681 0.610892 0.624869 0.044 Uiso calc 1 . . C C9C 0.41781(15) 0.64919(15) 0.57039(11) 0.0412(6) Uani d 1 . . H H9C1 0.365639 0.649651 0.568633 0.049 Uiso calc 1 . . H H9C2 0.454249 0.628526 0.533169 0.049 Uiso calc 1 . . C C10C 0.4368(2) 0.72607(18) 0.58008(16) 0.0599(8) Uani d 1 . . H H10E 0.407135 0.741185 0.620863 0.072 Uiso calc 1 . . H H10F 0.491499 0.724666 0.575806 0.072 Uiso calc 1 . . C C11C 0.42204(18) 0.78211(17) 0.54110(13) 0.0527(7) Uani d 1 . . H H11E 0.367682 0.783588 0.544375 0.063 Uiso calc 1 . . H H11F 0.453235 0.768865 0.500217 0.063 Uiso calc 1 . . C C12C 0.4404(2) 0.85660(18) 0.55547(18) 0.0679(9) Uani d 1 . . H H12E 0.407798 0.870685 0.595862 0.081 Uiso calc 1 . . H H12F 0.494222 0.854831 0.553539 0.081 Uiso calc 1 . . C C13C 0.4281(2) 0.9112(2) 0.51532(17) 0.0722(10) Uani d 1 . . H H13G 0.458243 0.896383 0.475073 0.108 Uiso calc 1 . . H H13H 0.444052 0.957146 0.524520 0.108 Uiso calc 1 . . H H13I 0.373878 0.916420 0.519719 0.108 Uiso calc 1 . . C C14C 0.44760(12) 0.32867(13) 0.60181(9) 0.0320(5) Uani d 1 . . C C15C 0.40553(13) 0.34069(13) 0.56310(9) 0.0327(5) Uani d 1 . . C C16C 0.37706(14) 0.22449(14) 0.57123(10) 0.0360(5) Uani d 1 . . C C17C 0.41596(14) 0.21378(14) 0.61151(10) 0.0370(5) Uani d 1 . . C C18C 0.41874(17) 0.14589(16) 0.63597(12) 0.0471(6) Uani d 1 . . H H18C 0.444077 0.138457 0.663501 0.057 Uiso calc 1 . . C C19C 0.38516(18) 0.09086(17) 0.62020(14) 0.0530(7) Uani d 1 . . H H19C 0.387045 0.045180 0.636798 0.064 Uiso calc 1 . . C C20C 0.34765(18) 0.10175(16) 0.57931(13) 0.0515(7) Uani d 1 . . H H20C 0.324876 0.062991 0.568251 0.062 Uiso calc 1 . . C C21C 0.34354(15) 0.16681(15) 0.55542(12) 0.0441(6) Uani d 1 . . H H21C 0.317921 0.173231 0.527975 0.053 Uiso calc 1 . . C C1D 0.27169(12) 0.54650(12) 0.63966(9) 0.0285(4) Uani d 1 . . H H1D 0.272478 0.583656 0.665909 0.034 Uiso calc 1 . . C C2D 0.20220(12) 0.53448(12) 0.63287(9) 0.0278(4) Uani d 1 . . C C3D 0.20300(12) 0.47935(12) 0.59418(9) 0.0282(4) Uani d 1 . . C C4D 0.26901(13) 0.43753(12) 0.56461(9) 0.0300(5) Uani d 1 . . H H4D 0.268147 0.399809 0.538862 0.036 Uiso calc 1 . . C C5D 0.33617(12) 0.45138(12) 0.57305(9) 0.0294(4) Uani d 1 . . C C6D 0.34000(12) 0.50673(12) 0.60986(9) 0.0288(4) Uani d 1 . . C C7D 0.12823(12) 0.57763(12) 0.66803(9) 0.0291(4) Uani d 1 . . H H7D 0.091468 0.574282 0.646616 0.035 Uiso calc 1 . . C C8D 0.13895(13) 0.65726(12) 0.67484(9) 0.0309(5) Uani d 1 . . H H8D1 0.090834 0.680220 0.702417 0.037 Uiso calc 1 . . H H8D2 0.178987 0.661094 0.692553 0.037 Uiso calc 1 . . C C9D 0.16091(14) 0.69931(13) 0.61840(9) 0.0335(5) Uani d 1 . . H H9D1 0.208676 0.676840 0.590002 0.040 Uiso calc 1 . . H H9D2 0.120205 0.698302 0.601048 0.040 Uiso calc 1 . . C C10D 0.17211(15) 0.77639(14) 0.63122(10) 0.0392(5) Uani d 1 . . H H10G 0.127409 0.795081 0.664624 0.047 Uiso calc 1 . . H H10H 0.217518 0.776661 0.643359 0.047 Uiso calc 1 . . C C11D 0.18227(15) 0.82696(14) 0.58117(10) 0.0376(5) Uani d 1 . . H H11G 0.136189 0.828629 0.569765 0.045 Uiso calc 1 . . H H11H 0.226221 0.808207 0.547232 0.045 Uiso calc 1 . . C C12D 0.19553(17) 0.90217(15) 0.59639(12) 0.0448(6) Uani d 1 . . H H12G 0.153717 0.919233 0.632334 0.054 Uiso calc 1 . . H H12H 0.243872 0.900894 0.604703 0.054 Uiso calc 1 . . C C13D 0.1995(2) 0.95472(16) 0.54867(14) 0.0559(7) Uani d 1 . . H H13J 0.238354 0.936600 0.512199 0.084 Uiso calc 1 . . H H13K 0.212812 1.001045 0.559505 0.084 Uiso calc 1 . . H H13L 0.149743 0.960604 0.543341 0.084 Uiso calc 1 . . C C14D 0.10635(13) 0.40325(13) 0.60646(9) 0.0312(5) Uani d 1 . . C C15D 0.04641(13) 0.40614(13) 0.66218(10) 0.0330(5) Uani d 1 . . C C16D 0.04642(14) 0.28548(14) 0.65878(11) 0.0368(5) Uani d 1 . . C C17D 0.10425(13) 0.28237(14) 0.60357(10) 0.0347(5) Uani d 1 . . C C18D 0.13375(15) 0.21554(15) 0.57566(12) 0.0427(6) Uani d 1 . . H H18D 0.171551 0.213136 0.537895 0.051 Uiso calc 1 . . C C19D 0.10765(17) 0.15413(16) 0.60326(14) 0.0499(7) Uani d 1 . . H H19D 0.127940 0.109027 0.584587 0.060 Uiso calc 1 . . C C20D 0.05136(17) 0.15683(16) 0.65874(14) 0.0496(7) Uani d 1 . . H H20D 0.034808 0.113615 0.677709 0.060 Uiso calc 1 . . C C21D 0.02018(16) 0.22111(16) 0.68569(12) 0.0459(6) Uani d 1 . . H H21D -0.019291 0.222493 0.722653 0.055 Uiso calc 1 . . C C1E 0.40588(12) -0.05922(13) 0.22904(9) 0.0293(4) Uani d 1 . . H H1E 0.375978 -0.099365 0.234913 0.035 Uiso calc 1 . . C C2E 0.42081(12) -0.03066(12) 0.27683(9) 0.0294(4) Uani d 1 . . C C3E 0.46503(12) 0.02748(13) 0.26633(9) 0.0304(5) Uani d 1 . . C C4E 0.49151(12) 0.05862(13) 0.21222(10) 0.0323(5) Uani d 1 . . H H4E 0.520537 0.099363 0.206545 0.039 Uiso calc 1 . . C C5E 0.47444(12) 0.02863(13) 0.16665(9) 0.0309(5) Uani d 1 . . C C6E 0.43294(12) -0.03140(13) 0.17319(9) 0.0297(4) Uani d 1 . . C C7E 0.38990(12) -0.06223(12) 0.33768(9) 0.0299(5) Uani d 1 . . H H7E 0.425382 -0.051981 0.358988 0.036 Uiso calc 1 . . C C8E 0.38705(13) -0.14379(12) 0.33417(9) 0.0310(5) Uani d 1 . . H H8E1 0.352236 -0.154253 0.312878 0.037 Uiso calc 1 . . H H8E2 0.438597 -0.164736 0.310787 0.037 Uiso calc 1 . . C C9E 0.36116(13) -0.18145(13) 0.39231(10) 0.0333(5) Uani d 1 . . H H9E1 0.400386 -0.179640 0.411057 0.040 Uiso calc 1 . . H H9E2 0.313094 -0.156919 0.418655 0.040 Uiso calc 1 . . C C10E 0.34873(14) -0.25888(13) 0.38193(10) 0.0360(5) Uani d 1 . . H H10I 0.306249 -0.259092 0.366383 0.043 Uiso calc 1 . . H H10J 0.395151 -0.280035 0.351216 0.043 Uiso calc 1 . . C C11E 0.33109(16) -0.30722(14) 0.43376(11) 0.0402(6) Uani d 1 . . H H11I 0.283823 -0.287772 0.464536 0.048 Uiso calc 1 . . H H11J 0.373168 -0.308000 0.449799 0.048 Uiso calc 1 . . C C12E 0.32096(17) -0.38308(15) 0.41733(11) 0.0448(6) Uani d 1 . . H H12I 0.275485 -0.382770 0.405229 0.054 Uiso calc 1 . . H H12J 0.365937 -0.400407 0.383589 0.054 Uiso calc 1 . . C C13E 0.3116(3) -0.43405(19) 0.46671(15) 0.0787(12) Uani d 1 . . H H13M 0.357433 -0.436208 0.477763 0.118 Uiso calc 1 . . H H13N 0.304197 -0.481862 0.454202 0.118 Uiso calc 1 . . H H13O 0.267140 -0.417215 0.500262 0.118 Uiso calc 1 . . C C14E 0.45137(13) 0.12072(13) 0.33392(10) 0.0332(5) Uani d 1 . . C C15E 0.39008(13) 0.12366(13) 0.38895(9) 0.0318(5) Uani d 1 . . C C16E 0.37697(15) 0.24449(14) 0.38386(11) 0.0390(5) Uani d 1 . . C C17E 0.43713(15) 0.24141(14) 0.32955(11) 0.0394(5) Uani d 1 . . C C18E 0.45843(18) 0.30495(16) 0.29905(13) 0.0499(7) Uani d 1 . . H H18E 0.499308 0.303475 0.262833 0.060 Uiso calc 1 . . C C19E 0.4194(2) 0.36885(17) 0.32232(15) 0.0583(8) Uani d 1 . . H H19E 0.432434 0.411623 0.301473 0.070 Uiso calc 1 . . C C20E 0.3606(2) 0.37169(17) 0.37638(16) 0.0616(8) Uani d 1 . . H H20E 0.334773 0.416561 0.391984 0.074 Uiso calc 1 . . C C21E 0.33965(18) 0.31108(16) 0.40722(14) 0.0532(7) Uani d 1 . . H H21E 0.300129 0.313973 0.444175 0.064 Uiso calc 1 . . C C1F 0.24510(12) -0.04690(12) 0.36547(9) 0.0270(4) Uani d 1 . . H H1F 0.248944 -0.087531 0.341055 0.032 Uiso calc 1 . . C C2F 0.17295(12) -0.01307(12) 0.39400(8) 0.0268(4) Uani d 1 . . C C3F 0.16954(12) 0.04688(12) 0.42871(9) 0.0280(4) Uani d 1 . . C C4F 0.23374(13) 0.07094(12) 0.43632(9) 0.0288(4) Uani d 1 . . H H4F 0.229814 0.111255 0.461076 0.035 Uiso calc 1 . . C C5F 0.30404(12) 0.03519(12) 0.40715(9) 0.0283(4) Uani d 1 . . C C6F 0.31175(12) -0.02422(12) 0.37091(9) 0.0273(4) Uani d 1 . . C C7F 0.10117(12) -0.04126(12) 0.38785(9) 0.0288(4) Uani d 1 . . H H7F 0.057173 -0.021298 0.421983 0.035 Uiso calc 1 . . C C8F 0.10125(13) -0.12306(13) 0.39126(10) 0.0333(5) Uani d 1 . . H H8F1 0.054714 -0.138188 0.385249 0.040 Uiso calc 1 . . H H8F2 0.145867 -0.144646 0.359162 0.040 Uiso calc 1 . . C C9F 0.10408(17) -0.15202(16) 0.44882(12) 0.0476(5) Uani d 1 . . H H9F1 0.073385 -0.118381 0.480819 0.057 Uiso calc 1 . . H H9F2 0.157481 -0.154265 0.448056 0.057 Uiso calc 1 . . C C10F 0.07421(17) -0.22632(16) 0.46164(12) 0.0476(5) Uani d 1 . . H H10K 0.075625 -0.240135 0.500439 0.057 Uiso calc 1 . . H H10L 0.020076 -0.222891 0.464178 0.057 Uiso calc 1 . . C C11F 0.1149(3) -0.28389(19) 0.41960(16) 0.0722(10) Uani d 1 . . H H11K 0.168918 -0.287703 0.417271 0.087 Uiso calc 1 . . H H11L 0.113754 -0.270054 0.380724 0.087 Uiso calc 1 . . C C12F 0.0839(3) -0.3583(2) 0.4328(2) 0.0788(11) Uani d 1 . . H H12K 0.029712 -0.354317 0.435373 0.095 Uiso calc 1 . . H H12L 0.112114 -0.390944 0.399373 0.095 Uiso calc 1 . . C C13F 0.0883(3) -0.3906(3) 0.4849(2) 0.0902(13) Uani d 1 . . H H13P 0.141648 -0.395439 0.483029 0.135 Uiso calc 1 . . H H13Q 0.068351 -0.438032 0.488431 0.135 Uiso calc 1 . . H H13R 0.058033 -0.360442 0.518790 0.135 Uiso calc 1 . . C C14F 0.08770(13) 0.14770(13) 0.43293(9) 0.0328(5) Uani d 1 . . C C15F 0.04347(12) 0.14889(13) 0.39488(9) 0.0326(5) Uani d 1 . . C C16F 0.06255(14) 0.26659(14) 0.37929(10) 0.0374(5) Uani d 1 . . C C17F 0.10295(14) 0.26631(14) 0.41893(11) 0.0378(5) Uani d 1 . . C C18F 0.13064(16) 0.33015(15) 0.43138(13) 0.0460(6) Uani d 1 . . H H18F 0.157022 0.330496 0.458470 0.055 Uiso calc 1 . . C C19F 0.11933(17) 0.39162(16) 0.40427(14) 0.0521(7) Uani d 1 . . H H19F 0.138009 0.434593 0.412829 0.062 Uiso calc 1 . . C C20F 0.08065(17) 0.39244(16) 0.36400(14) 0.0525(7) Uani d 1 . . H H20F 0.073960 0.435525 0.345181 0.063 Uiso calc 1 . . C C21F 0.05249(16) 0.33086(15) 0.35186(12) 0.0461(6) Uani d 1 . . H H21F 0.026049 0.331597 0.324782 0.055 Uiso calc 1 . . C C1G 0.11704(12) -0.04964(12) 0.27926(9) 0.0285(4) Uani d 1 . . H H1G 0.149514 -0.091963 0.275966 0.034 Uiso calc 1 . . C C2G 0.10085(12) -0.02642(12) 0.23005(9) 0.0285(4) Uani d 1 . . C C3G 0.05381(12) 0.03571(13) 0.23635(9) 0.0312(5) Uani d 1 . . C C4G 0.02417(12) 0.07484(13) 0.28833(10) 0.0322(5) Uani d 1 . . H H4G -0.007624 0.117573 0.291372 0.039 Uiso calc 1 . . C C5G 0.04225(12) 0.04985(13) 0.33565(9) 0.0314(5) Uani d 1 . . C C6G 0.08738(12) -0.01307(12) 0.33324(9) 0.0286(4) Uani d 1 . . C C7G 0.13341(12) -0.06716(12) 0.17120(9) 0.0291(4) Uani d 1 . . H H7G 0.097170 -0.056414 0.149631 0.035 Uiso calc 1 . . C C8G 0.13865(14) -0.14829(13) 0.17876(9) 0.0333(5) Uani d 1 . . H H8G1 0.175207 -0.159948 0.199354 0.040 Uiso calc 1 . . H H8G2 0.088090 -0.162174 0.204138 0.040 Uiso calc 1 . . C C9G 0.16331(14) -0.19387(14) 0.12258(10) 0.0362(5) Uani d 1 . . H H9G1 0.126200 -0.184260 0.102147 0.043 Uiso calc 1 . . H H9G2 0.213770 -0.180529 0.096563 0.043 Uiso calc 1 . . C C10G 0.16807(15) -0.27291(14) 0.13536(10) 0.0386(5) Uani d 1 . . H H10M 0.118003 -0.284838 0.163011 0.046 Uiso calc 1 . . H H10N 0.206120 -0.281797 0.155032 0.046 Uiso calc 1 . . C C11G 0.18948(17) -0.32324(15) 0.08259(11) 0.0433(6) Uani d 1 . . H H11M 0.149321 -0.317600 0.064619 0.052 Uiso calc 1 . . H H11N 0.237718 -0.309436 0.053499 0.052 Uiso calc 1 . . C C12G 0.19931(18) -0.40085(15) 0.09693(12) 0.0482(6) Uani d 1 . . H H12M 0.150953 -0.414655 0.125853 0.058 Uiso calc 1 . . H H12N 0.239188 -0.406342 0.115192 0.058 Uiso calc 1 . . C C13G 0.2212(3) -0.45132(19) 0.04451(17) 0.0817(12) Uani d 1 . . H H13S 0.180048 -0.449230 0.028045 0.123 Uiso calc 1 . . H H13T 0.229503 -0.500274 0.056448 0.123 Uiso calc 1 . . H H13U 0.268162 -0.437159 0.015071 0.123 Uiso calc 1 . . C C14G 0.06437(13) 0.11785(14) 0.16106(10) 0.0333(5) Uani d 1 . . C C15G 0.12192(13) 0.10842(13) 0.10437(9) 0.0313(5) Uani d 1 . . C C16G 0.12481(13) 0.22918(13) 0.09740(10) 0.0332(5) Uani d 1 . . C C17G 0.07168(14) 0.23797(14) 0.15489(10) 0.0360(5) Uani d 1 . . C C18G 0.05290(15) 0.30712(15) 0.18035(11) 0.0443(6) Uani d 1 . . H H18G 0.017956 0.313729 0.219058 0.053 Uiso calc 1 . . C C19G 0.08434(16) 0.36456(15) 0.15000(12) 0.0443(6) Uani d 1 . . H H19G 0.072374 0.410866 0.168088 0.053 Uiso calc 1 . . C C20G 0.13404(16) 0.35630(15) 0.09253(12) 0.0451(6) Uani d 1 . . H H20G 0.153980 0.397245 0.071357 0.054 Uiso calc 1 . . C C21G 0.15443(16) 0.28948(15) 0.06624(11) 0.0424(6) Uani d 1 . . H H21G 0.188447 0.284237 0.027131 0.051 Uiso calc 1 . . C C1H 0.27750(12) -0.06322(12) 0.14296(9) 0.0280(4) Uani d 1 . . H H1H 0.275954 -0.099674 0.170333 0.034 Uiso calc 1 . . C C2H 0.34798(12) -0.03711(12) 0.11237(9) 0.0278(4) Uani d 1 . . C C3H 0.34745(13) 0.01771(12) 0.07375(9) 0.0296(5) Uani d 1 . . C C4H 0.28179(13) 0.04321(12) 0.06430(9) 0.0298(5) Uani d 1 . . H H4H 0.283296 0.079896 0.037118 0.036 Uiso calc 1 . . C C5H 0.21383(13) 0.01474(12) 0.09485(9) 0.0286(4) Uani d 1 . . C C6H 0.20926(12) -0.03866(12) 0.13551(9) 0.0280(4) Uani d 1 . . C C7H 0.42147(12) -0.06688(13) 0.12057(9) 0.0308(5) Uani d 1 . . H H7H 0.464410 -0.053927 0.085316 0.037 Uiso calc 1 . . C C8H 0.42761(14) -0.14867(14) 0.12373(10) 0.0370(5) Uani d 1 . . H H8H1 0.476624 -0.163838 0.128990 0.044 Uiso calc 1 . . H H8H2 0.386127 -0.162883 0.158760 0.044 Uiso calc 1 . . C C9H 0.42328(16) -0.18934(14) 0.07092(12) 0.0468(6) Uani d 1 . . H H9HC 0.460850 -0.172740 0.034651 0.056 Uiso calc 0.7 A 2 H H9HD 0.371663 -0.181329 0.068254 0.056 Uiso calc 0.7 A 2 H H9HA 0.368195 -0.190137 0.077045 0.056 Uiso calc 0.3 B 1 H H9HB 0.444341 -0.158157 0.037327 0.056 Uiso calc 0.3 B 1 C C10H 0.4416(4) -0.2713(2) 0.0794(3) 0.0563(14) Uani d 0.7 C 2 H H10O 0.495196 -0.278253 0.077934 0.068 Uiso calc 0.7 C 2 H H10P 0.408740 -0.284250 0.118851 0.068 Uiso calc 0.7 C 2 C C11H 0.4306(3) -0.3221(2) 0.03576(19) 0.0529(10) Uani d 0.7 C 2 H H11O 0.375260 -0.321878 0.042676 0.063 Uiso calc 0.7 C 2 H H11P 0.454894 -0.303172 -0.003624 0.063 Uiso calc 0.7 C 2 C C12H 0.4611(5) -0.3981(3) 0.0355(3) 0.097(2) Uani d 0.7 C 2 H H12O 0.449695 -0.425186 0.005017 0.116 Uiso calc 0.7 C 2 H H12P 0.517363 -0.398955 0.024037 0.116 Uiso calc 0.7 C 2 C C13H 0.4331(5) -0.4349(3) 0.0888(3) 0.115(3) Uani d 0.7 C 2 H H13V 0.456889 -0.483932 0.083498 0.173 Uiso calc 0.7 C 2 H H13W 0.445547 -0.409919 0.119267 0.173 Uiso calc 0.7 C 2 H H13$ 0.377649 -0.436239 0.100183 0.173 Uiso calc 0.7 C 2 C C10I 0.4559(7) -0.2606(4) 0.0507(5) 0.046(2) Uani d 0.3 C 1 H H10Q 0.510243 -0.265541 0.047700 0.055 Uiso calc 0.3 C 1 H H10R 0.452765 -0.270735 0.011837 0.055 Uiso calc 0.3 C 1 C C11I 0.4110(7) -0.3111(6) 0.0944(5) 0.058(2) Uani d 0.3 C 1 H H11Q 0.413609 -0.298508 0.133023 0.070 Uiso calc 0.3 C 1 H H11R 0.356884 -0.304136 0.097133 0.070 Uiso calc 0.3 C 1 C C12I 0.4359(10) -0.3855(7) 0.0816(7) 0.086(4) Uani d 0.3 C 1 H H12Q 0.412939 -0.412385 0.117565 0.104 Uiso calc 0.3 C 1 H H12R 0.491896 -0.390610 0.072203 0.104 Uiso calc 0.3 C 1 C C13I 0.4186(8) -0.4194(7) 0.0349(5) 0.087(4) Uani d 0.3 C 1 H H13Z 0.438348 -0.469666 0.030493 0.130 Uiso calc 0.3 C 1 H H131 0.363144 -0.416600 0.043970 0.130 Uiso calc 0.3 C 1 H H132 0.442413 -0.394739 -0.001570 0.130 Uiso calc 0.3 C 1 C C14H 0.42146(13) 0.11436(14) 0.06413(9) 0.0334(5) Uani d 1 . . C C15H 0.46477(13) 0.11917(14) 0.10241(10) 0.0335(5) Uani d 1 . . C C16H 0.43306(14) 0.23827(15) 0.11409(11) 0.0388(5) Uani d 1 . . C C17H 0.39301(14) 0.23471(14) 0.07413(10) 0.0382(5) Uani d 1 . . C C18H 0.35794(16) 0.29742(16) 0.06018(12) 0.0459(6) Uani d 1 . . H H18H 0.331652 0.295334 0.033125 0.055 Uiso calc 1 . . C C19H 0.36159(18) 0.36142(17) 0.08550(14) 0.0515(7) Uani d 1 . . H H19H 0.338112 0.403866 0.075792 0.062 Uiso calc 1 . . C C20H 0.39997(18) 0.36478(17) 0.12589(14) 0.0539(7) Uani d 1 . . H H20H 0.401714 0.409604 0.143439 0.065 Uiso calc 1 . . C C21H 0.43475(17) 0.30478(16) 0.14032(13) 0.0483(6) Uani d 1 . . H H21H 0.460026 0.307896 0.167962 0.058 Uiso calc 1 . . N N1R 0.1892(2) 0.11582(17) 0.70789(15) 0.0738(8) Uani d 1 . . C C1R 0.24828(16) 0.37466(17) 0.76508(13) 0.0496(7) Uani d 1 . . H H1R 0.257286 0.420900 0.776131 0.060 Uiso calc 1 . . C C2R 0.23664(17) 0.36444(17) 0.71276(13) 0.0498(7) Uani d 1 . . H H2R 0.237774 0.403673 0.687866 0.060 Uiso calc 1 . . C C3R 0.22340(15) 0.29752(16) 0.69660(11) 0.0447(6) Uani d 1 . . H H3R 0.215834 0.290420 0.660467 0.054 Uiso calc 1 . . C C4R 0.22117(14) 0.24027(15) 0.73350(11) 0.0404(6) Uani d 1 . . C C5R 0.23358(15) 0.25102(16) 0.78595(12) 0.0450(6) Uani d 1 . . H H5R 0.232848 0.212023 0.810994 0.054 Uiso calc 1 . . C C6R 0.24682(16) 0.31767(17) 0.80135(12) 0.0484(7) Uani d 1 . . H H6R 0.255078 0.324889 0.837208 0.058 Uiso calc 1 . . C C7R 0.20425(18) 0.17100(18) 0.71861(14) 0.0533(7) Uani d 1 . . N N1S 0.26720(15) 0.68326(14) 0.75464(11) 0.0511(6) Uani d 1 . . C C1S 0.2464(3) 0.9685(2) 0.76040(19) 0.0765(11) Uani d 1 . . H H1S 0.242855 1.019376 0.761496 0.092 Uiso calc 1 . . C C2S 0.3163(2) 0.93123(19) 0.74963(17) 0.0674(9) Uani d 1 . . H H2S 0.360720 0.956475 0.743134 0.081 Uiso calc 1 . . C C3S 0.32186(17) 0.85790(17) 0.74830(13) 0.0505(7) Uani d 1 . . H H3S 0.369991 0.832072 0.740580 0.061 Uiso calc 1 . . C C4S 0.25634(15) 0.82161(15) 0.75835(10) 0.0401(6) Uani d 1 . . C C5S 0.18561(17) 0.85922(18) 0.76939(13) 0.0537(7) Uani d 1 . . H H5S 0.140775 0.834438 0.776666 0.064 Uiso calc 1 . . C C6S 0.1819(2) 0.9327(2) 0.76955(18) 0.0742(11) Uani d 1 . . H H6S 0.134253 0.958985 0.776055 0.089 Uiso calc 1 . . C C7S 0.26201(15) 0.74465(16) 0.75660(11) 0.0427(6) Uani d 1 . . N N1T 0.2058(2) 0.38615(18) 0.21522(16) 0.0766(9) Uani d 1 . . C C1T 0.26500(18) 0.11411(18) 0.26130(14) 0.0554(7) Uani d 1 . . H H1T 0.274420 0.065850 0.270489 0.066 Uiso calc 1 . . C C2T 0.26497(18) 0.16903(19) 0.29874(12) 0.0559(8) Uani d 1 . . H H2T 0.274544 0.158410 0.333790 0.067 Uiso calc 1 . . C C3T 0.25136(17) 0.23856(18) 0.28617(13) 0.0524(7) Uani d 1 . . H H3T 0.251791 0.276023 0.312276 0.063 Uiso calc 1 . . C C4T 0.23692(15) 0.25449(16) 0.23532(12) 0.0437(6) Uani d 1 . . C C5T 0.23741(16) 0.19977(17) 0.19669(11) 0.0470(6) Uani d 1 . . H H5T 0.228344 0.210611 0.161479 0.056 Uiso calc 1 . . C C6T 0.25112(17) 0.12970(17) 0.20978(13) 0.0511(7) Uani d 1 . . H H6T 0.251122 0.092025 0.183721 0.061 Uiso calc 1 . . C C7T 0.22001(18) 0.32777(18) 0.22347(15) 0.0559(7) Uani d 1 . . N N1U 0.26218(14) 0.80041(14) 0.25829(10) 0.0480(5) Uani d 1 . . C C1U 0.2880(3) 0.5158(2) 0.2582(2) 0.0779(11) Uani d 1 . . H H1U 0.293559 0.464948 0.258163 0.093 Uiso calc 1 . . C C2U 0.3495(2) 0.5536(2) 0.25224(19) 0.0739(10) Uani d 1 . . H H2U 0.397412 0.529096 0.248033 0.089 Uiso calc 1 . . C C3U 0.34262(19) 0.62697(17) 0.25232(14) 0.0546(7) Uani d 1 . . H H3U 0.385615 0.653504 0.248046 0.065 Uiso calc 1 . . C C4U 0.27186(15) 0.66231(15) 0.25873(11) 0.0414(6) Uani d 1 . . C C5U 0.20872(19) 0.62417(18) 0.26471(14) 0.0553(7) Uani d 1 . . H H5U 0.160576 0.648233 0.269032 0.066 Uiso calc 1 . . C C6U 0.2178(2) 0.5494(2) 0.26420(18) 0.0722(10) Uani d 1 . . H H6U 0.175616 0.521871 0.268003 0.087 Uiso calc 1 . . C C7U 0.26606(14) 0.73938(16) 0.25833(11) 0.0395(6) 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 N1A 0.0352(10) 0.0366(12) 0.0405(11) -0.0068(8) -0.0126(8) 0.0064(9) N2A 0.0401(11) 0.0367(12) 0.0336(10) -0.0073(9) -0.0114(8) 0.0080(8) N1B 0.0430(11) 0.0354(12) 0.0292(9) 0.0042(9) -0.0110(8) 0.0005(8) N2B 0.0347(10) 0.0417(12) 0.0333(10) 0.0056(9) -0.0081(8) -0.0030(9) N1C 0.0364(10) 0.0385(12) 0.0340(10) 0.0045(8) -0.0102(8) -0.0077(9) N2C 0.0377(10) 0.0383(12) 0.0299(9) 0.0015(8) -0.0080(8) -0.0080(8) N1D 0.0372(10) 0.0341(11) 0.0309(9) -0.0040(8) -0.0126(8) -0.0023(8) N2D 0.0424(11) 0.0384(12) 0.0331(10) -0.0112(9) -0.0122(8) 0.0025(8) N1E 0.0426(11) 0.0395(12) 0.0331(10) -0.0123(9) -0.0123(8) 0.0005(9) N2E 0.0404(11) 0.0369(12) 0.0344(10) -0.0072(9) -0.0117(8) -0.0050(8) N1F 0.0380(10) 0.0324(11) 0.0328(10) 0.0027(8) -0.0085(8) -0.0035(8) N2F 0.0330(10) 0.0387(12) 0.0340(10) 0.0047(8) -0.0059(8) 0.0013(8) N1G 0.0347(10) 0.0409(12) 0.0307(10) 0.0071(9) -0.0047(8) 0.0028(8) N2G 0.0401(10) 0.0354(11) 0.0237(9) 0.0007(8) -0.0091(8) 0.0015(8) N1H 0.0407(11) 0.0389(12) 0.0314(10) -0.0116(9) -0.0107(8) 0.0074(8) N2H 0.0377(11) 0.0422(13) 0.0370(10) -0.0099(9) -0.0121(9) 0.0041(9) O1A 0.0311(8) 0.0367(9) 0.0271(7) -0.0008(7) -0.0029(6) 0.0053(6) O2A 0.0335(8) 0.0386(10) 0.0246(7) -0.0053(7) -0.0035(6) 0.0027(6) O1B 0.0383(8) 0.0358(9) 0.0280(7) 0.0023(7) -0.0135(6) -0.0036(6) O2B 0.0333(8) 0.0411(10) 0.0303(8) 0.0000(7) -0.0103(6) -0.0012(7) O1C 0.0312(8) 0.0381(10) 0.0281(8) -0.0002(7) -0.0028(6) -0.0092(7) O2C 0.0326(8) 0.0358(9) 0.0248(7) 0.0004(7) -0.0015(6) -0.0039(6) O1D 0.0355(8) 0.0332(9) 0.0278(7) -0.0050(6) -0.0115(6) 0.0029(6) O2D 0.0372(8) 0.0351(9) 0.0295(8) -0.0014(7) -0.0111(6) -0.0016(6) O1E 0.0331(8) 0.0384(10) 0.0312(8) -0.0040(7) -0.0111(6) -0.0024(7) O2E 0.0350(8) 0.0357(9) 0.0276(7) -0.0060(7) -0.0118(6) 0.0009(6) O1F 0.0313(8) 0.0329(9) 0.0248(7) 0.0041(6) -0.0027(6) -0.0006(6) O2F 0.0295(8) 0.0366(9) 0.0266(7) 0.0022(6) -0.0013(6) -0.0027(6) O1G 0.0317(8) 0.0429(10) 0.0285(8) -0.0027(7) -0.0095(6) 0.0075(7) O2G 0.0362(8) 0.0333(9) 0.0272(7) -0.0014(7) -0.0119(6) 0.0004(6) O1H 0.0347(8) 0.0383(9) 0.0242(7) -0.0086(7) -0.0024(6) 0.0008(6) O2H 0.0329(8) 0.0398(10) 0.0273(7) -0.0053(7) -0.0035(6) 0.0032(7) C1A 0.0296(10) 0.0244(11) 0.0268(10) 0.0018(8) -0.0042(8) -0.0002(8) C2A 0.0274(10) 0.0280(12) 0.0258(10) 0.0049(8) -0.0037(8) -0.0004(8) C3A 0.0265(10) 0.0290(12) 0.0249(10) 0.0026(8) -0.0013(8) 0.0023(8) C4A 0.0269(10) 0.0292(12) 0.0307(11) -0.0001(8) -0.0044(8) 0.0005(9) C5A 0.0296(10) 0.0311(12) 0.0268(10) 0.0032(9) -0.0061(8) -0.0020(9) C6A 0.0282(10) 0.0266(11) 0.0253(10) 0.0050(8) -0.0038(8) 0.0005(8) C7A 0.0301(10) 0.0317(12) 0.0231(10) 0.0000(9) -0.0023(8) -0.0011(8) C8A 0.0381(12) 0.0326(13) 0.0327(11) 0.0010(10) -0.0045(9) -0.0049(9) C9A 0.0529(16) 0.0496(17) 0.0444(15) 0.0015(13) -0.0093(12) -0.0198(13) C10A 0.102(3) 0.065(2) 0.075(2) 0.004(2) -0.029(2) -0.024(2) C11A 0.085(3) 0.083(3) 0.062(2) -0.017(2) -0.0318(19) 0.0046(19) C12A 0.092(2) 0.0673(19) 0.111(2) -0.0048(15) -0.0383(19) 0.0002(17) C13A 0.092(2) 0.0673(19) 0.111(2) -0.0048(15) -0.0383(19) 0.0002(17) C14A 0.0287(10) 0.0360(13) 0.0283(10) -0.0068(9) -0.0032(8) 0.0067(9) C15A 0.0318(11) 0.0392(14) 0.0250(10) -0.0058(9) -0.0025(8) 0.0051(9) C16A 0.0387(12) 0.0383(14) 0.0383(12) -0.0072(10) -0.0109(10) 0.0089(10) C17A 0.0373(12) 0.0349(14) 0.0414(13) -0.0089(10) -0.0122(10) 0.0053(10) C18A 0.0498(15) 0.0424(16) 0.0588(17) -0.0083(12) -0.0250(13) 0.0024(13) C19A 0.0594(18) 0.0366(16) 0.072(2) -0.0091(13) -0.0246(15) -0.0024(14) C20A 0.0602(18) 0.0361(16) 0.0691(19) -0.0036(13) -0.0235(15) 0.0092(14) C21A 0.0550(16) 0.0384(15) 0.0530(16) -0.0069(12) -0.0232(13) 0.0116(12) C1B 0.0352(11) 0.0254(11) 0.0207(9) -0.0032(8) -0.0062(8) -0.0017(8) C2B 0.0345(11) 0.0280(12) 0.0225(9) -0.0049(9) -0.0065(8) -0.0053(8) C3B 0.0345(11) 0.0308(12) 0.0230(9) 0.0008(9) -0.0102(8) -0.0059(8) C4B 0.0414(12) 0.0280(12) 0.0203(9) -0.0038(9) -0.0077(8) -0.0021(8) C5B 0.0329(11) 0.0295(12) 0.0204(9) -0.0046(9) -0.0039(8) -0.0028(8) C6B 0.0354(11) 0.0261(11) 0.0200(9) -0.0006(9) -0.0049(8) -0.0040(8) C7B 0.0315(11) 0.0348(13) 0.0258(10) -0.0037(9) -0.0077(8) -0.0021(9) C8B 0.0391(12) 0.0355(13) 0.0297(11) -0.0093(10) -0.0069(9) -0.0031(9) C9B 0.0465(13) 0.0352(14) 0.0316(11) -0.0094(10) -0.0110(10) -0.0054(10) C10B 0.0453(13) 0.0365(14) 0.0316(11) -0.0070(10) -0.0106(10) -0.0041(10) C11B 0.0512(14) 0.0367(14) 0.0310(11) -0.0070(11) -0.0125(10) -0.0042(10) C12B 0.0583(16) 0.0381(15) 0.0344(12) -0.0063(12) -0.0115(11) -0.0023(11) C13B 0.179(5) 0.0340(18) 0.0440(17) 0.009(2) -0.034(2) -0.0076(14) C14B 0.0356(11) 0.0367(13) 0.0289(11) 0.0046(10) -0.0138(9) -0.0023(9) C15B 0.0299(11) 0.0389(14) 0.0316(11) 0.0039(9) -0.0109(9) -0.0001(10) C16B 0.0352(12) 0.0386(14) 0.0357(12) 0.0081(10) -0.0119(10) -0.0006(10) C17B 0.0431(13) 0.0337(13) 0.0351(12) 0.0082(10) -0.0137(10) 0.0009(10) C18B 0.0606(17) 0.0383(15) 0.0373(13) 0.0045(12) -0.0067(12) 0.0050(11) C19B 0.0689(19) 0.0333(15) 0.0543(17) 0.0038(13) -0.0125(14) 0.0058(12) C20B 0.0586(17) 0.0352(15) 0.0552(16) 0.0117(12) -0.0178(13) -0.0079(12) C21B 0.0442(14) 0.0417(15) 0.0421(13) 0.0107(11) -0.0113(11) -0.0066(11) C1C 0.0283(10) 0.0301(12) 0.0283(10) -0.0030(8) -0.0046(8) -0.0039(9) C2C 0.0246(10) 0.0344(13) 0.0275(10) -0.0044(8) -0.0034(8) -0.0023(9) C3C 0.0257(10) 0.0384(13) 0.0265(10) -0.0010(9) -0.0034(8) -0.0088(9) C4C 0.0274(10) 0.0335(13) 0.0320(11) 0.0017(9) -0.0062(8) -0.0046(9) C5C 0.0254(10) 0.0384(13) 0.0297(11) -0.0023(9) -0.0068(8) -0.0017(9) C6C 0.0261(10) 0.0356(13) 0.0281(10) -0.0049(9) -0.0062(8) -0.0049(9) C7C 0.0296(10) 0.0326(13) 0.0244(10) -0.0040(9) -0.0013(8) -0.0022(9) C8C 0.0366(12) 0.0366(14) 0.0334(11) -0.0089(10) -0.0059(9) -0.0015(10) C9C 0.0387(13) 0.0406(15) 0.0411(13) -0.0099(11) -0.0081(10) 0.0075(11) C10C 0.0597(18) 0.0480(19) 0.077(2) -0.0182(14) -0.0272(16) 0.0127(16) C11C 0.0522(16) 0.0534(19) 0.0483(15) -0.0098(13) -0.0105(13) 0.0007(13) C12C 0.073(2) 0.0448(19) 0.085(2) -0.0119(16) -0.0245(19) -0.0144(17) C13C 0.070(2) 0.062(2) 0.077(2) 0.0021(17) -0.0174(19) -0.0172(19) C14C 0.0290(10) 0.0344(13) 0.0259(10) 0.0036(9) -0.0019(8) -0.0077(9) C15C 0.0318(11) 0.0344(13) 0.0241(10) 0.0031(9) -0.0007(8) -0.0059(9) C16C 0.0354(12) 0.0353(13) 0.0318(11) 0.0026(10) -0.0053(9) -0.0060(10) C17C 0.0362(12) 0.0347(13) 0.0346(12) 0.0041(10) -0.0064(9) -0.0060(10) C18C 0.0525(15) 0.0422(16) 0.0466(14) 0.0039(12) -0.0184(12) -0.0007(12) C19C 0.0605(18) 0.0378(16) 0.0585(17) -0.0011(13) -0.0179(14) 0.0026(13) C20C 0.0567(17) 0.0391(16) 0.0583(17) -0.0072(13) -0.0184(14) -0.0066(13) C21C 0.0442(14) 0.0436(16) 0.0459(14) -0.0007(11) -0.0175(11) -0.0065(12) C1D 0.0341(11) 0.0248(11) 0.0228(9) -0.0040(8) -0.0045(8) 0.0000(8) C2D 0.0341(11) 0.0248(11) 0.0208(9) -0.0016(8) -0.0049(8) 0.0033(8) C3D 0.0329(11) 0.0294(12) 0.0214(9) -0.0043(9) -0.0079(8) 0.0050(8) C4D 0.0383(11) 0.0282(12) 0.0209(9) -0.0024(9) -0.0067(8) -0.0010(8) C5D 0.0322(11) 0.0301(12) 0.0212(9) -0.0012(9) -0.0032(8) 0.0012(8) C6D 0.0332(11) 0.0285(12) 0.0206(9) -0.0038(9) -0.0038(8) 0.0029(8) C7D 0.0321(11) 0.0276(12) 0.0252(10) 0.0010(9) -0.0074(8) 0.0010(8) C8D 0.0362(11) 0.0271(12) 0.0250(10) 0.0013(9) -0.0056(9) 0.0007(8) C9D 0.0392(12) 0.0296(12) 0.0274(10) 0.0004(9) -0.0064(9) 0.0019(9) C10D 0.0497(14) 0.0334(14) 0.0294(11) -0.0016(11) -0.0073(10) 0.0005(10) C11D 0.0422(13) 0.0339(13) 0.0338(12) -0.0013(10) -0.0094(10) 0.0050(10) C12D 0.0533(15) 0.0348(14) 0.0425(14) -0.0042(11) -0.0112(12) 0.0056(11) C13D 0.0676(19) 0.0373(16) 0.0611(18) -0.0067(14) -0.0191(15) 0.0120(13) C14D 0.0342(11) 0.0341(13) 0.0278(10) -0.0065(9) -0.0129(9) 0.0029(9) C15D 0.0330(11) 0.0366(13) 0.0302(11) -0.0040(9) -0.0117(9) -0.0004(9) C16D 0.0419(13) 0.0354(14) 0.0380(12) -0.0091(10) -0.0188(10) 0.0000(10) C17D 0.0367(12) 0.0355(13) 0.0364(12) -0.0079(10) -0.0174(10) 0.0000(10) C18D 0.0444(14) 0.0386(15) 0.0463(14) -0.0050(11) -0.0164(11) -0.0051(11) C19D 0.0536(16) 0.0345(15) 0.0678(18) -0.0077(12) -0.0278(14) -0.0019(13) C20D 0.0578(17) 0.0365(15) 0.0645(18) -0.0168(12) -0.0312(14) 0.0098(13) C21D 0.0515(15) 0.0439(16) 0.0457(14) -0.0187(12) -0.0181(12) 0.0081(12) C1E 0.0257(10) 0.0302(12) 0.0293(10) 0.0003(8) -0.0064(8) -0.0010(9) C2E 0.0250(10) 0.0320(12) 0.0272(10) 0.0031(8) -0.0049(8) -0.0019(9) C3E 0.0265(10) 0.0344(13) 0.0284(10) 0.0004(9) -0.0075(8) -0.0049(9) C4E 0.0273(10) 0.0343(13) 0.0323(11) -0.0047(9) -0.0059(9) -0.0006(9) C5E 0.0254(10) 0.0360(13) 0.0268(10) -0.0013(9) -0.0033(8) 0.0019(9) C6E 0.0258(10) 0.0311(12) 0.0286(10) 0.0013(8) -0.0053(8) -0.0024(9) C7E 0.0289(10) 0.0319(12) 0.0272(10) -0.0002(9) -0.0077(8) -0.0011(9) C8E 0.0308(11) 0.0314(12) 0.0281(10) 0.0029(9) -0.0077(8) -0.0028(9) C9E 0.0369(12) 0.0308(13) 0.0293(11) 0.0038(9) -0.0088(9) -0.0014(9) C10E 0.0384(12) 0.0324(13) 0.0318(11) 0.0006(10) -0.0055(9) -0.0018(9) C11E 0.0493(14) 0.0340(14) 0.0344(12) -0.0007(11) -0.0110(10) 0.0027(10) C12E 0.0547(16) 0.0398(15) 0.0347(12) -0.0055(12) -0.0082(11) 0.0034(11) C13E 0.143(4) 0.0437(19) 0.0490(18) -0.024(2) -0.029(2) 0.0090(14) C14E 0.0342(11) 0.0372(13) 0.0310(11) -0.0078(9) -0.0137(9) -0.0023(9) C15E 0.0343(11) 0.0357(13) 0.0285(10) -0.0076(9) -0.0137(9) -0.0009(9) C16E 0.0444(13) 0.0340(14) 0.0424(13) -0.0100(10) -0.0183(11) -0.0026(10) C17E 0.0466(14) 0.0374(14) 0.0372(12) -0.0125(11) -0.0164(11) -0.0010(10) C18E 0.0634(18) 0.0433(17) 0.0451(14) -0.0192(13) -0.0183(13) 0.0040(12) C19E 0.078(2) 0.0383(17) 0.0668(19) -0.0214(15) -0.0322(17) 0.0086(14) C20E 0.070(2) 0.0347(17) 0.081(2) -0.0077(14) -0.0260(18) -0.0067(15) C21E 0.0574(17) 0.0400(16) 0.0589(17) -0.0097(13) -0.0143(14) -0.0097(13) C1F 0.0323(10) 0.0248(11) 0.0219(9) -0.0012(8) -0.0071(8) 0.0002(8) C2F 0.0299(10) 0.0274(11) 0.0204(9) -0.0025(8) -0.0049(8) 0.0048(8) C3F 0.0310(10) 0.0289(12) 0.0202(9) 0.0013(8) -0.0044(8) 0.0020(8) C4F 0.0373(11) 0.0256(11) 0.0209(9) -0.0005(9) -0.0071(8) -0.0004(8) C5F 0.0320(11) 0.0316(12) 0.0218(9) -0.0043(9) -0.0092(8) 0.0030(8) C6F 0.0294(10) 0.0288(12) 0.0213(9) -0.0011(8) -0.0060(8) 0.0031(8) C7F 0.0275(10) 0.0320(12) 0.0229(9) -0.0023(8) -0.0033(8) 0.0012(8) C8F 0.0339(11) 0.0330(13) 0.0309(11) -0.0061(9) -0.0074(9) 0.0031(9) C9F 0.0531(11) 0.0460(12) 0.0398(10) -0.0057(9) -0.0104(8) 0.0067(8) C10F 0.0531(11) 0.0460(12) 0.0398(10) -0.0057(9) -0.0104(8) 0.0067(8) C11F 0.102(3) 0.052(2) 0.064(2) -0.0063(19) -0.030(2) 0.0050(16) C12F 0.094(3) 0.047(2) 0.094(3) -0.0084(19) -0.029(2) 0.0078(19) C13F 0.083(3) 0.085(3) 0.088(3) -0.009(2) -0.010(2) -0.006(2) C14F 0.0316(11) 0.0332(13) 0.0257(10) 0.0049(9) -0.0009(8) -0.0009(9) C15F 0.0277(10) 0.0350(13) 0.0272(10) 0.0048(9) -0.0006(8) -0.0031(9) C16F 0.0336(12) 0.0360(14) 0.0360(12) 0.0059(10) -0.0050(9) -0.0004(10) C17F 0.0367(12) 0.0339(13) 0.0355(12) 0.0052(10) -0.0043(10) -0.0009(10) C18F 0.0486(15) 0.0376(15) 0.0517(15) 0.0021(11) -0.0179(12) -0.0027(12) C19F 0.0541(16) 0.0339(15) 0.0656(18) -0.0021(12) -0.0173(14) 0.0009(13) C20F 0.0551(17) 0.0372(16) 0.0602(17) 0.0041(12) -0.0146(14) 0.0096(13) C21F 0.0456(14) 0.0432(16) 0.0472(14) 0.0053(12) -0.0145(12) 0.0062(12) C1G 0.0261(10) 0.0308(12) 0.0267(10) -0.0038(8) -0.0061(8) 0.0024(8) C2G 0.0254(10) 0.0327(12) 0.0255(10) -0.0068(8) -0.0053(8) 0.0007(8) C3G 0.0261(10) 0.0386(13) 0.0274(10) -0.0051(9) -0.0066(8) 0.0060(9) C4G 0.0266(10) 0.0340(13) 0.0314(11) 0.0020(9) -0.0049(8) 0.0023(9) C5G 0.0261(10) 0.0361(13) 0.0268(10) -0.0017(9) -0.0023(8) -0.0013(9) C6G 0.0246(10) 0.0322(12) 0.0264(10) -0.0056(8) -0.0049(8) 0.0023(9) C7G 0.0314(11) 0.0318(12) 0.0235(10) -0.0060(9) -0.0080(8) 0.0018(8) C8G 0.0390(12) 0.0339(13) 0.0268(10) -0.0111(10) -0.0094(9) 0.0011(9) C9G 0.0437(13) 0.0367(14) 0.0281(11) -0.0088(10) -0.0109(9) 0.0000(9) C10G 0.0473(14) 0.0376(14) 0.0303(11) -0.0082(11) -0.0115(10) -0.0018(10) C11G 0.0553(15) 0.0384(15) 0.0347(12) -0.0091(12) -0.0123(11) -0.0043(11) C12G 0.0564(16) 0.0409(16) 0.0420(14) -0.0071(12) -0.0092(12) -0.0062(12) C13G 0.133(4) 0.042(2) 0.066(2) -0.001(2) -0.030(2) -0.0169(16) C14G 0.0305(11) 0.0400(14) 0.0291(11) 0.0005(9) -0.0105(9) 0.0058(9) C15G 0.0328(11) 0.0346(13) 0.0276(10) 0.0002(9) -0.0123(9) -0.0010(9) C16G 0.0361(12) 0.0351(13) 0.0277(10) 0.0050(9) -0.0113(9) -0.0004(9) C17G 0.0356(12) 0.0390(14) 0.0301(11) 0.0078(10) -0.0089(9) 0.0017(10) C18G 0.0451(14) 0.0427(15) 0.0351(12) 0.0147(11) -0.0042(11) -0.0035(11) C19G 0.0506(15) 0.0354(14) 0.0425(13) 0.0122(11) -0.0132(11) -0.0038(11) C20G 0.0543(15) 0.0349(15) 0.0424(14) 0.0042(11) -0.0131(12) 0.0034(11) C21G 0.0514(15) 0.0396(15) 0.0299(11) 0.0017(11) -0.0069(10) 0.0014(10) C1H 0.0352(11) 0.0247(11) 0.0217(9) -0.0029(8) -0.0066(8) -0.0010(8) C2H 0.0309(10) 0.0276(11) 0.0212(9) -0.0011(8) -0.0043(8) -0.0044(8) C3H 0.0346(11) 0.0291(12) 0.0208(9) -0.0071(9) -0.0032(8) -0.0031(8) C4H 0.0395(12) 0.0277(12) 0.0200(9) -0.0053(9) -0.0067(8) 0.0000(8) C5H 0.0350(11) 0.0276(12) 0.0219(9) -0.0008(9) -0.0083(8) -0.0041(8) C6H 0.0331(11) 0.0277(12) 0.0213(9) -0.0041(8) -0.0067(8) -0.0029(8) C7H 0.0290(10) 0.0351(13) 0.0242(10) -0.0011(9) -0.0039(8) -0.0019(9) C8H 0.0371(12) 0.0355(13) 0.0350(12) 0.0039(10) -0.0094(10) -0.0051(10) C9H 0.0419(14) 0.0483(16) 0.0448(14) 0.0019(12) -0.0090(11) -0.0180(12) C10H 0.074(4) 0.050(3) 0.050(3) 0.015(3) -0.033(3) -0.022(2) C11H 0.068(3) 0.038(2) 0.057(2) -0.0016(19) -0.026(2) -0.0095(18) C12H 0.150(7) 0.047(3) 0.112(5) -0.001(4) -0.070(5) -0.005(3) C13H 0.164(8) 0.083(5) 0.116(6) -0.006(5) -0.071(6) -0.001(4) C10I 0.049(5) 0.058(5) 0.028(5) 0.010(4) -0.012(5) -0.020(4) C11I 0.070(7) 0.049(5) 0.066(6) -0.012(5) -0.037(5) 0.008(5) C12I 0.118(10) 0.027(5) 0.123(11) -0.002(6) -0.053(9) 0.007(6) C13I 0.062(7) 0.093(10) 0.105(10) -0.032(7) -0.022(7) 0.042(6) C14H 0.0326(11) 0.0390(14) 0.0246(10) -0.0107(10) -0.0029(9) 0.0050(9) C15H 0.0298(11) 0.0391(14) 0.0281(10) -0.0085(9) -0.0042(9) 0.0043(9) C16H 0.0376(12) 0.0422(15) 0.0359(12) -0.0131(10) -0.0096(10) 0.0043(10) C17H 0.0397(12) 0.0396(14) 0.0334(12) -0.0106(10) -0.0084(10) 0.0066(10) C18H 0.0521(15) 0.0443(16) 0.0439(14) -0.0094(12) -0.0186(12) 0.0065(12) C19H 0.0551(16) 0.0420(16) 0.0583(17) -0.0046(13) -0.0205(14) 0.0074(13) C20H 0.0594(17) 0.0408(17) 0.0632(18) -0.0082(13) -0.0222(15) -0.0065(14) C21H 0.0520(16) 0.0449(17) 0.0519(15) -0.0089(12) -0.0217(13) -0.0025(12) N1R 0.090(2) 0.0508(18) 0.093(2) -0.0011(15) -0.0485(19) -0.0074(16) C1R 0.0459(15) 0.0445(17) 0.0552(16) -0.0073(12) -0.0124(12) -0.0088(13) C2R 0.0486(15) 0.0509(18) 0.0479(15) -0.0044(13) -0.0135(12) 0.0098(13) C3R 0.0432(14) 0.0578(18) 0.0333(12) -0.0001(12) -0.0139(11) 0.0011(11) C4R 0.0361(12) 0.0433(15) 0.0403(13) 0.0010(10) -0.0118(10) -0.0037(11) C5R 0.0430(14) 0.0528(17) 0.0405(13) -0.0033(12) -0.0161(11) 0.0090(12) C6R 0.0449(14) 0.064(2) 0.0367(13) -0.0046(13) -0.0146(11) -0.0056(12) C7R 0.0557(17) 0.0492(19) 0.0591(17) 0.0024(14) -0.0262(14) -0.0019(14) N1S 0.0620(15) 0.0435(16) 0.0483(13) -0.0071(11) -0.0187(11) -0.0014(11) C1S 0.097(3) 0.0410(19) 0.097(3) 0.0030(19) -0.041(2) -0.0004(18) C2S 0.073(2) 0.051(2) 0.081(2) -0.0159(17) -0.0269(19) 0.0113(17) C3S 0.0480(15) 0.0498(18) 0.0521(16) -0.0034(13) -0.0152(13) 0.0006(13) C4S 0.0465(14) 0.0407(15) 0.0305(11) -0.0015(11) -0.0102(10) -0.0022(10) C5S 0.0461(15) 0.059(2) 0.0525(16) 0.0038(13) -0.0143(13) -0.0076(14) C6S 0.072(2) 0.064(2) 0.087(3) 0.0240(19) -0.033(2) -0.0110(19) C7S 0.0445(14) 0.0503(18) 0.0319(12) -0.0044(12) -0.0112(10) -0.0012(11) N1T 0.083(2) 0.052(2) 0.096(2) -0.0034(16) -0.0338(19) 0.0034(16) C1T 0.0536(17) 0.0491(18) 0.0585(18) 0.0015(13) -0.0136(14) 0.0102(14) C2T 0.0558(17) 0.076(2) 0.0371(14) -0.0006(15) -0.0179(13) 0.0055(14) C3T 0.0526(16) 0.063(2) 0.0439(15) -0.0039(14) -0.0194(13) -0.0099(13) C4T 0.0368(13) 0.0471(16) 0.0429(14) -0.0057(11) -0.0077(11) -0.0003(11) C5T 0.0457(14) 0.0616(19) 0.0339(12) -0.0037(13) -0.0140(11) 0.0003(12) C6T 0.0511(16) 0.0497(18) 0.0495(15) -0.0010(13) -0.0139(13) -0.0151(13) C7T 0.0547(17) 0.0468(19) 0.0650(19) -0.0066(14) -0.0182(15) 0.0018(14) N1U 0.0548(14) 0.0434(15) 0.0496(13) -0.0019(11) -0.0232(11) 0.0012(10) C1U 0.090(3) 0.044(2) 0.100(3) -0.0017(19) -0.034(2) -0.0030(19) C2U 0.076(2) 0.048(2) 0.102(3) 0.0074(17) -0.039(2) -0.0107(19) C3U 0.0583(17) 0.0434(17) 0.0623(18) 0.0016(13) -0.0220(15) -0.0053(14) C4U 0.0488(14) 0.0409(15) 0.0321(12) -0.0055(11) -0.0104(10) -0.0009(10) C5U 0.0550(17) 0.0530(19) 0.0551(17) -0.0109(14) -0.0141(14) 0.0027(14) C6U 0.073(2) 0.059(2) 0.084(2) -0.0265(18) -0.0212(19) 0.0023(19) C7U 0.0394(13) 0.0449(17) 0.0339(12) -0.0022(11) -0.0123(10) -0.0017(10) 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' 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_ _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 C14A N1A C17A . . 116.4(2) ? C15A N2A C16A . . 116.6(2) ? C14B N1B C17B . . 116.2(2) ? C15B N2B C16B . . 116.2(2) ? C14C N1C C17C . . 116.2(2) ? C15C N2C C16C . . 116.4(2) ? C14D N1D C17D . . 116.4(2) ? C15D N2D C16D . . 116.1(2) ? C14E N1E C17E . . 116.2(2) ? C15E N2E C16E . . 116.8(2) ? C14F N1F C17F . . 117.0(2) ? C15F N2F C16F . . 116.7(2) ? C14G N1G C17G . . 116.5(2) ? C15G N2G C16G . . 116.59(19) ? C14H N1H C17H . . 116.6(2) ? C15H N2H C16H . . 116.7(2) ? C14A O1A C3A . . 116.01(16) ? C15A O2A C5B . . 112.48(16) ? C14B O1B C3B . . 111.60(17) ? C15B O2B C5C . . 116.95(17) ? C14C O1C C3C . . 116.63(17) ? C15C O2C C5D . . 113.74(16) ? C14D O1D C3D . . 113.00(17) ? C15D O2D C5A . . 115.27(17) ? C14E O1E C3E . . 114.94(17) ? C15E O2E C5F . . 113.56(17) ? C14F O1F C3F . . 113.35(16) ? C15F O2F C5G . . 116.32(17) ? C14G O1G C3G . . 116.19(18) ? C15G O2G C5H . . 112.97(16) ? C14H O1H C3H . . 112.91(16) ? C15H O2H C5E . . 115.88(17) ? C2A C1A C6A . . 122.9(2) ? C2A C1A H1A . . 118.6 ? C6A C1A H1A . . 118.6 ? C3A C2A C1A . . 116.9(2) ? C3A C2A C7A . . 120.64(19) ? C1A C2A C7A . . 122.4(2) ? C4A C3A C2A . . 122.9(2) ? C4A C3A O1A . . 118.8(2) ? C2A C3A O1A . . 118.18(19) ? C3A C4A C5A . . 117.8(2) ? C3A C4A H4A . . 121.1 ? C5A C4A H4A . . 121.1 ? C6A C5A C4A . . 122.5(2) ? C6A C5A O2D . . 118.43(19) ? C4A C5A O2D . . 119.0(2) ? C5A C6A C1A . . 117.0(2) ? C5A C6A C7D . . 121.04(19) ? C1A C6A C7D . . 122.0(2) ? C6B C7A C2A . . 111.14(17) ? C6B C7A C8A . . 112.10(19) ? C2A C7A C8A . . 112.40(19) ? C6B C7A H7A . . 106.9 ? C2A C7A H7A . . 106.9 ? C8A C7A H7A . . 106.9 ? C9A C8A C7A . . 113.1(2) ? C9A C8A H8A1 . . 109.0 ? C7A C8A H8A1 . . 109.0 ? C9A C8A H8A2 . . 109.0 ? C7A C8A H8A2 . . 109.0 ? H8A1 C8A H8A2 . . 107.8 ? C10A C9A C8A . . 117.4(3) ? C10A C9A H9A1 . . 108.0 ? C8A C9A H9A1 . . 108.0 ? C10A C9A H9A2 . . 108.0 ? C8A C9A H9A2 . . 108.0 ? H9A1 C9A H9A2 . . 107.2 ? C11A C10A C9A . . 115.9(4) ? C11A C10A H10A . . 108.3 ? C9A C10A H10A . . 108.3 ? C11A C10A H10B . . 108.3 ? C9A C10A H10B . . 108.3 ? H10A C10A H10B . . 107.4 ? C10A C11A C12A . . 111.7(3) ? C10A C11A H11A . . 109.3 ? C12A C11A H11A . . 109.3 ? C10A C11A H11B . . 109.3 ? C12A C11A H11B . . 109.3 ? H11A C11A H11B . . 107.9 ? C13A C12A C11A . . 111.4(4) ? C13A C12A H12A . . 109.4 ? C11A C12A H12A . . 109.4 ? C13A C12A H12B . . 109.4 ? C11A C12A H12B . . 109.4 ? H12A C12A H12B . . 108.0 ? C12A C13A H13A . . 109.5 ? C12A C13A H13B . . 109.5 ? H13A C13A H13B . . 109.5 ? C12A C13A H13C . . 109.5 ? H13A C13A H13C . . 109.5 ? H13B C13A H13C . . 109.5 ? N1A C14A O1A . . 120.5(2) ? N1A C14A C15A . . 122.8(2) ? O1A C14A C15A . . 116.7(2) ? N2A C15A O2A . . 119.6(2) ? N2A C15A C14A . . 122.4(2) ? O2A C15A C14A . . 118.0(2) ? N2A C16A C21A . . 119.8(2) ? N2A C16A C17A . . 120.9(2) ? C21A C16A C17A . . 119.2(3) ? N1A C17A C18A . . 119.9(2) ? N1A C17A C16A . . 120.9(2) ? C18A C17A C16A . . 119.3(2) ? C19A C18A C17A . . 120.3(3) ? C19A C18A H18A . . 119.8 ? C17A C18A H18A . . 119.8 ? C18A C19A C20A . . 120.3(3) ? C18A C19A H19A . . 119.8 ? C20A C19A H19A . . 119.8 ? C21A C20A C19A . . 120.8(3) ? C21A C20A H20A . . 119.6 ? C19A C20A H20A . . 119.6 ? C20A C21A C16A . . 120.0(3) ? C20A C21A H21A . . 120.0 ? C16A C21A H21A . . 120.0 ? C2B C1B C6B . . 123.6(2) ? C2B C1B H1B . . 118.2 ? C6B C1B H1B . . 118.2 ? C3B C2B C1B . . 116.7(2) ? C3B C2B C7B . . 122.0(2) ? C1B C2B C7B . . 121.3(2) ? C4B C3B C2B . . 122.3(2) ? C4B C3B O1B . . 117.7(2) ? C2B C3B O1B . . 120.0(2) ? C3B C4B C5B . . 118.9(2) ? C3B C4B H4B . . 120.5 ? C5B C4B H4B . . 120.5 ? C4B C5B C6B . . 122.0(2) ? C4B C5B O2A . . 118.1(2) ? C6B C5B O2A . . 119.9(2) ? C5B C6B C1B . . 116.6(2) ? C5B C6B C7A . . 121.6(2) ? C1B C6B C7A . . 121.8(2) ? C2B C7B C8B . . 113.04(19) ? C2B C7B C6C . . 109.02(18) ? C8B C7B C6C . . 111.34(19) ? C2B C7B H7B . . 107.7 ? C8B C7B H7B . . 107.7 ? C6C C7B H7B . . 107.7 ? C9B C8B C7B . . 116.4(2) ? C9B C8B H8B1 . . 108.2 ? C7B C8B H8B1 . . 108.2 ? C9B C8B H8B2 . . 108.2 ? C7B C8B H8B2 . . 108.2 ? H8B1 C8B H8B2 . . 107.3 ? C10B C9B C8B . . 110.2(2) ? C10B C9B H9B1 . . 109.6 ? C8B C9B H9B1 . . 109.6 ? C10B C9B H9B2 . . 109.6 ? C8B C9B H9B2 . . 109.6 ? H9B1 C9B H9B2 . . 108.1 ? C9B C10B C11B . . 115.4(2) ? C9B C10B H10C . . 108.4 ? C11B C10B H10C . . 108.4 ? C9B C10B H10D . . 108.4 ? C11B C10B H10D . . 108.4 ? H10C C10B H10D . . 107.5 ? C12B C11B C10B . . 112.5(2) ? C12B C11B H11C . . 109.1 ? C10B C11B H11C . . 109.1 ? C12B C11B H11D . . 109.1 ? C10B C11B H11D . . 109.1 ? H11C C11B H11D . . 107.8 ? C11B C12B C13B . . 113.0(2) ? C11B C12B H12C . . 109.0 ? C13B C12B H12C . . 109.0 ? C11B C12B H12D . . 109.0 ? C13B C12B H12D . . 109.0 ? H12C C12B H12D . . 107.8 ? C12B C13B H13D . . 109.5 ? C12B C13B H13E . . 109.5 ? H13D C13B H13E . . 109.5 ? C12B C13B H13F . . 109.5 ? H13D C13B H13F . . 109.5 ? H13E C13B H13F . . 109.5 ? N1B C14B O1B . . 119.4(2) ? N1B C14B C15B . . 122.3(2) ? O1B C14B C15B . . 118.4(2) ? N2B C15B O2B . . 120.6(2) ? N2B C15B C14B . . 123.2(2) ? O2B C15B C14B . . 116.2(2) ? N2B C16B C21B . . 120.0(2) ? N2B C16B C17B . . 120.7(2) ? C21B C16B C17B . . 119.3(2) ? N1B C17B C18B . . 119.1(2) ? N1B C17B C16B . . 121.2(2) ? C18B C17B C16B . . 119.6(2) ? C19B C18B C17B . . 119.6(3) ? C19B C18B H18B . . 120.2 ? C17B C18B H18B . . 120.2 ? C18B C19B C20B . . 120.7(3) ? C18B C19B H19B . . 119.7 ? C20B C19B H19B . . 119.7 ? C21B C20B C19B . . 120.7(3) ? C21B C20B H20B . . 119.6 ? C19B C20B H20B . . 119.6 ? C20B C21B C16B . . 120.0(3) ? C20B C21B H21B . . 120.0 ? C16B C21B H21B . . 120.0 ? C6C C1C C2C . . 123.3(2) ? C6C C1C H1C . . 118.3 ? C2C C1C H1C . . 118.3 ? C3C C2C C1C . . 116.2(2) ? C3C C2C C7C . . 120.92(19) ? C1C C2C C7C . . 122.8(2) ? C4C C3C C2C . . 122.9(2) ? C4C C3C O1C . . 119.5(2) ? C2C C3C O1C . . 117.5(2) ? C3C C4C C5C . . 118.2(2) ? C3C C4C H4C . . 120.9 ? C5C C4C H4C . . 120.9 ? C4C C5C C6C . . 122.4(2) ? C4C C5C O2B . . 119.5(2) ? C6C C5C O2B . . 118.03(19) ? C5C C6C C1C . . 116.9(2) ? C5C C6C C7B . . 120.5(2) ? C1C C6C C7B . . 122.5(2) ? C6D C7C C2C . . 111.16(18) ? C6D C7C C8C . . 113.5(2) ? C2C C7C C8C . . 110.73(18) ? C6D C7C H7C . . 107.0 ? C2C C7C H7C . . 107.0 ? C8C C7C H7C . . 107.0 ? C9C C8C C7C . . 117.3(2) ? C9C C8C H8C1 . . 108.0 ? C7C C8C H8C1 . . 108.0 ? C9C C8C H8C2 . . 108.0 ? C7C C8C H8C2 . . 108.0 ? H8C1 C8C H8C2 . . 107.2 ? C8C C9C C10C . . 107.9(2) ? C8C C9C H9C1 . . 110.1 ? C10C C9C H9C1 . . 110.1 ? C8C C9C H9C2 . . 110.1 ? C10C C9C H9C2 . . 110.1 ? H9C1 C9C H9C2 . . 108.4 ? C11C C10C C9C . . 117.1(3) ? C11C C10C H10E . . 108.0 ? C9C C10C H10E . . 108.0 ? C11C C10C H10F . . 108.0 ? C9C C10C H10F . . 108.0 ? H10E C10C H10F . . 107.3 ? C10C C11C C12C . . 113.0(3) ? C10C C11C H11E . . 109.0 ? C12C C11C H11E . . 109.0 ? C10C C11C H11F . . 109.0 ? C12C C11C H11F . . 109.0 ? H11E C11C H11F . . 107.8 ? C13C C12C C11C . . 112.6(3) ? C13C C12C H12E . . 109.1 ? C11C C12C H12E . . 109.1 ? C13C C12C H12F . . 109.1 ? C11C C12C H12F . . 109.1 ? H12E C12C H12F . . 107.8 ? C12C C13C H13G . . 109.5 ? C12C C13C H13H . . 109.5 ? H13G C13C H13H . . 109.5 ? C12C C13C H13I . . 109.5 ? H13G C13C H13I . . 109.5 ? H13H C13C H13I . . 109.5 ? N1C C14C O1C . . 120.5(2) ? N1C C14C C15C . . 123.1(2) ? O1C C14C C15C . . 116.4(2) ? N2C C15C O2C . . 120.0(2) ? N2C C15C C14C . . 122.4(2) ? O2C C15C C14C . . 117.5(2) ? N2C C16C C21C . . 119.9(2) ? N2C C16C C17C . . 120.9(2) ? C21C C16C C17C . . 119.3(2) ? N1C C17C C18C . . 119.7(2) ? N1C C17C C16C . . 120.9(2) ? C18C C17C C16C . . 119.4(2) ? C19C C18C C17C . . 120.2(3) ? C19C C18C H18C . . 119.9 ? C17C C18C H18C . . 119.9 ? C18C C19C C20C . . 120.0(3) ? C18C C19C H19C . . 120.0 ? C20C C19C H19C . . 120.0 ? C21C C20C C19C . . 121.1(3) ? C21C C20C H20C . . 119.5 ? C19C C20C H20C . . 119.5 ? C20C C21C C16C . . 120.1(3) ? C20C C21C H21C . . 120.0 ? C16C C21C H21C . . 120.0 ? C6D C1D C2D . . 123.4(2) ? C6D C1D H1D . . 118.3 ? C2D C1D H1D . . 118.3 ? C3D C2D C1D . . 116.8(2) ? C3D C2D C7D . . 121.5(2) ? C1D C2D C7D . . 121.57(19) ? C4D C3D C2D . . 121.8(2) ? C4D C3D O1D . . 119.10(19) ? C2D C3D O1D . . 119.06(19) ? C5D C4D C3D . . 119.1(2) ? C5D C4D H4D . . 120.5 ? C3D C4D H4D . . 120.5 ? C4D C5D C6D . . 122.2(2) ? C4D C5D O2C . . 117.64(19) ? C6D C5D O2C . . 120.1(2) ? C5D C6D C1D . . 116.6(2) ? C5D C6D C7C . . 122.56(19) ? C1D C6D C7C . . 120.8(2) ? C2D C7D C6A . . 108.95(17) ? C2D C7D C8D . . 113.03(18) ? C6A C7D C8D . . 111.69(17) ? C2D C7D H7D . . 107.6 ? C6A C7D H7D . . 107.6 ? C8D C7D H7D . . 107.6 ? C9D C8D C7D . . 115.47(18) ? C9D C8D H8D1 . . 108.4 ? C7D C8D H8D1 . . 108.4 ? C9D C8D H8D2 . . 108.4 ? C7D C8D H8D2 . . 108.4 ? H8D1 C8D H8D2 . . 107.5 ? C10D C9D C8D . . 109.84(19) ? C10D C9D H9D1 . . 109.7 ? C8D C9D H9D1 . . 109.7 ? C10D C9D H9D2 . . 109.7 ? C8D C9D H9D2 . . 109.7 ? H9D1 C9D H9D2 . . 108.2 ? C11D C10D C9D . . 115.5(2) ? C11D C10D H10G . . 108.4 ? C9D C10D H10G . . 108.4 ? C11D C10D H10H . . 108.4 ? C9D C10D H10H . . 108.4 ? H10G C10D H10H . . 107.5 ? C10D C11D C12D . . 112.7(2) ? C10D C11D H11G . . 109.1 ? C12D C11D H11G . . 109.1 ? C10D C11D H11H . . 109.1 ? C12D C11D H11H . . 109.1 ? H11G C11D H11H . . 107.8 ? C13D C12D C11D . . 113.4(2) ? C13D C12D H12G . . 108.9 ? C11D C12D H12G . . 108.9 ? C13D C12D H12H . . 108.9 ? C11D C12D H12H . . 108.9 ? H12G C12D H12H . . 107.7 ? C12D C13D H13J . . 109.5 ? C12D C13D H13K . . 109.5 ? H13J C13D H13K . . 109.5 ? C12D C13D H13L . . 109.5 ? H13J C13D H13L . . 109.5 ? H13K C13D H13L . . 109.5 ? N1D C14D O1D . . 119.8(2) ? N1D C14D C15D . . 122.7(2) ? O1D C14D C15D . . 117.5(2) ? N2D C15D O2D . . 120.0(2) ? N2D C15D C14D . . 122.6(2) ? O2D C15D C14D . . 117.4(2) ? N2D C16D C17D . . 121.6(2) ? N2D C16D C21D . . 119.3(2) ? C17D C16D C21D . . 119.1(2) ? N1D C17D C18D . . 119.6(2) ? N1D C17D C16D . . 120.5(2) ? C18D C17D C16D . . 119.8(2) ? C19D C18D C17D . . 119.6(3) ? C19D C18D H18D . . 120.2 ? C17D C18D H18D . . 120.2 ? C18D C19D C20D . . 120.9(3) ? C18D C19D H19D . . 119.6 ? C20D C19D H19D . . 119.6 ? C21D C20D C19D . . 120.4(3) ? C21D C20D H20D . . 119.8 ? C19D C20D H20D . . 119.8 ? C20D C21D C16D . . 120.1(3) ? C20D C21D H21D . . 119.9 ? C16D C21D H21D . . 119.9 ? C6E C1E C2E . . 123.1(2) ? C6E C1E H1E . . 118.5 ? C2E C1E H1E . . 118.5 ? C3E C2E C1E . . 116.6(2) ? C3E C2E C7E . . 121.6(2) ? C1E C2E C7E . . 121.8(2) ? C2E C3E C4E . . 122.8(2) ? C2E C3E O1E . . 118.5(2) ? C4E C3E O1E . . 118.8(2) ? C5E C4E C3E . . 118.1(2) ? C5E C4E H4E . . 120.9 ? C3E C4E H4E . . 120.9 ? C4E C5E C6E . . 122.5(2) ? C4E C5E O2H . . 119.3(2) ? C6E C5E O2H . . 118.2(2) ? C5E C6E C1E . . 116.8(2) ? C5E C6E C7H . . 120.8(2) ? C1E C6E C7H . . 122.3(2) ? C6F C7E C2E . . 108.89(18) ? C6F C7E C8E . . 112.44(18) ? C2E C7E C8E . . 111.44(18) ? C6F C7E H7E . . 108.0 ? C2E C7E H7E . . 108.0 ? C8E C7E H7E . . 108.0 ? C9E C8E C7E . . 115.94(18) ? C9E C8E H8E1 . . 108.3 ? C7E C8E H8E1 . . 108.3 ? C9E C8E H8E2 . . 108.3 ? C7E C8E H8E2 . . 108.3 ? H8E1 C8E H8E2 . . 107.4 ? C10E C9E C8E . . 109.30(18) ? C10E C9E H9E1 . . 109.8 ? C8E C9E H9E1 . . 109.8 ? C10E C9E H9E2 . . 109.8 ? C8E C9E H9E2 . . 109.8 ? H9E1 C9E H9E2 . . 108.3 ? C11E C10E C9E . . 117.1(2) ? C11E C10E H10I . . 108.0 ? C9E C10E H10I . . 108.0 ? C11E C10E H10J . . 108.0 ? C9E C10E H10J . . 108.0 ? H10I C10E H10J . . 107.3 ? C10E C11E C12E . . 111.7(2) ? C10E C11E H11I . . 109.3 ? C12E C11E H11I . . 109.3 ? C10E C11E H11J . . 109.3 ? C12E C11E H11J . . 109.3 ? H11I C11E H11J . . 107.9 ? C13E C12E C11E . . 112.7(2) ? C13E C12E H12I . . 109.1 ? C11E C12E H12I . . 109.1 ? C13E C12E H12J . . 109.1 ? C11E C12E H12J . . 109.1 ? H12I C12E H12J . . 107.8 ? C12E C13E H13M . . 109.5 ? C12E C13E H13N . . 109.5 ? H13M C13E H13N . . 109.5 ? C12E C13E H13O . . 109.5 ? H13M C13E H13O . . 109.5 ? H13N C13E H13O . . 109.5 ? N1E C14E O1E . . 119.9(2) ? N1E C14E C15E . . 122.5(2) ? O1E C14E C15E . . 117.6(2) ? N2E C15E O2E . . 120.0(2) ? N2E C15E C14E . . 122.5(2) ? O2E C15E C14E . . 117.5(2) ? N2E C16E C21E . . 120.0(2) ? N2E C16E C17E . . 120.5(2) ? C21E C16E C17E . . 119.5(3) ? N1E C17E C18E . . 118.8(2) ? N1E C17E C16E . . 121.4(2) ? C18E C17E C16E . . 119.8(3) ? C19E C18E C17E . . 119.2(3) ? C19E C18E H18E . . 120.4 ? C17E C18E H18E . . 120.4 ? C18E C19E C20E . . 120.7(3) ? C18E C19E H19E . . 119.7 ? C20E C19E H19E . . 119.7 ? C21E C20E C19E . . 121.2(3) ? C21E C20E H20E . . 119.4 ? C19E C20E H20E . . 119.4 ? C20E C21E C16E . . 119.5(3) ? C20E C21E H21E . . 120.2 ? C16E C21E H21E . . 120.2 ? C6F C1F C2F . . 123.4(2) ? C6F C1F H1F . . 118.3 ? C2F C1F H1F . . 118.3 ? C3F C2F C1F . . 116.8(2) ? C3F C2F C7F . . 121.82(19) ? C1F C2F C7F . . 121.42(19) ? C4F C3F C2F . . 122.1(2) ? C4F C3F O1F . . 118.62(19) ? C2F C3F O1F . . 119.23(19) ? C3F C4F C5F . . 118.7(2) ? C3F C4F H4F . . 120.6 ? C5F C4F H4F . . 120.6 ? C4F C5F C6F . . 122.1(2) ? C4F C5F O2E . . 118.36(19) ? C6F C5F O2E . . 119.53(19) ? C5F C6F C1F . . 116.79(19) ? C5F C6F C7E . . 121.71(19) ? C1F C6F C7E . . 121.49(19) ? C6G C7F C2F . . 111.31(17) ? C6G C7F C8F . . 112.57(18) ? C2F C7F C8F . . 112.57(18) ? C6G C7F H7F . . 106.6 ? C2F C7F H7F . . 106.6 ? C8F C7F H7F . . 106.6 ? C9F C8F C7F . . 113.9(2) ? C9F C8F H8F1 . . 108.8 ? C7F C8F H8F1 . . 108.8 ? C9F C8F H8F2 . . 108.8 ? C7F C8F H8F2 . . 108.8 ? H8F1 C8F H8F2 . . 107.7 ? C8F C9F C10F . . 113.3(2) ? C8F C9F H9F1 . . 108.9 ? C10F C9F H9F1 . . 108.9 ? C8F C9F H9F2 . . 108.9 ? C10F C9F H9F2 . . 108.9 ? H9F1 C9F H9F2 . . 107.7 ? C11F C10F C9F . . 116.5(3) ? C11F C10F H10K . . 108.2 ? C9F C10F H10K . . 108.2 ? C11F C10F H10L . . 108.2 ? C9F C10F H10L . . 108.2 ? H10K C10F H10L . . 107.3 ? C10F C11F C12F . . 116.0(3) ? C10F C11F H11K . . 108.3 ? C12F C11F H11K . . 108.3 ? C10F C11F H11L . . 108.3 ? C12F C11F H11L . . 108.3 ? H11K C11F H11L . . 107.4 ? C13F C12F C11F . . 116.4(4) ? C13F C12F H12K . . 108.2 ? C11F C12F H12K . . 108.2 ? C13F C12F H12L . . 108.2 ? C11F C12F H12L . . 108.2 ? H12K C12F H12L . . 107.3 ? C12F C13F H13P . . 109.5 ? C12F C13F H13Q . . 109.5 ? H13P C13F H13Q . . 109.5 ? C12F C13F H13R . . 109.5 ? H13P C13F H13R . . 109.5 ? H13Q C13F H13R . . 109.5 ? N1F C14F O1F . . 119.8(2) ? N1F C14F C15F . . 122.4(2) ? O1F C14F C15F . . 117.8(2) ? N2F C15F O2F . . 120.7(2) ? N2F C15F C14F . . 122.2(2) ? O2F C15F C14F . . 117.0(2) ? N2F C16F C21F . . 119.9(2) ? N2F C16F C17F . . 121.1(2) ? C21F C16F C17F . . 119.0(3) ? N1F C17F C18F . . 119.7(2) ? N1F C17F C16F . . 120.5(2) ? C18F C17F C16F . . 119.8(2) ? C19F C18F C17F . . 119.6(3) ? C19F C18F H18F . . 120.2 ? C17F C18F H18F . . 120.2 ? C18F C19F C20F . . 121.3(3) ? C18F C19F H19F . . 119.4 ? C20F C19F H19F . . 119.4 ? C21F C20F C19F . . 119.9(3) ? C21F C20F H20F . . 120.0 ? C19F C20F H20F . . 120.0 ? C20F C21F C16F . . 120.5(3) ? C20F C21F H21F . . 119.8 ? C16F C21F H21F . . 119.8 ? C2G C1G C6G . . 122.7(2) ? C2G C1G H1G . . 118.7 ? C6G C1G H1G . . 118.7 ? C3G C2G C1G . . 117.1(2) ? C3G C2G C7G . . 120.7(2) ? C1G C2G C7G . . 122.2(2) ? C2G C3G C4G . . 122.7(2) ? C2G C3G O1G . . 117.9(2) ? C4G C3G O1G . . 119.3(2) ? C5G C4G C3G . . 118.0(2) ? C5G C4G H4G . . 121.0 ? C3G C4G H4G . . 121.0 ? C4G C5G C6G . . 122.7(2) ? C4G C5G O2F . . 119.1(2) ? C6G C5G O2F . . 118.1(2) ? C5G C6G C1G . . 116.8(2) ? C5G C6G C7F . . 120.77(19) ? C1G C6G C7F . . 122.4(2) ? C6H C7G C8G . . 113.25(19) ? C6H C7G C2G . . 109.47(17) ? C8G C7G C2G . . 111.85(18) ? C6H C7G H7G . . 107.3 ? C8G C7G H7G . . 107.3 ? C2G C7G H7G . . 107.3 ? C9G C8G C7G . . 115.79(19) ? C9G C8G H8G1 . . 108.3 ? C7G C8G H8G1 . . 108.3 ? C9G C8G H8G2 . . 108.3 ? C7G C8G H8G2 . . 108.3 ? H8G1 C8G H8G2 . . 107.4 ? C10G C9G C8G . . 111.05(19) ? C10G C9G H9G1 . . 109.4 ? C8G C9G H9G1 . . 109.4 ? C10G C9G H9G2 . . 109.4 ? C8G C9G H9G2 . . 109.4 ? H9G1 C9G H9G2 . . 108.0 ? C9G C10G C11G . . 115.4(2) ? C9G C10G H10M . . 108.4 ? C11G C10G H10M . . 108.4 ? C9G C10G H10N . . 108.4 ? C11G C10G H10N . . 108.4 ? H10M C10G H10N . . 107.5 ? C12G C11G C10G . . 113.3(2) ? C12G C11G H11M . . 108.9 ? C10G C11G H11M . . 108.9 ? C12G C11G H11N . . 108.9 ? C10G C11G H11N . . 108.9 ? H11M C11G H11N . . 107.7 ? C11G C12G C13G . . 113.7(3) ? C11G C12G H12M . . 108.8 ? C13G C12G H12M . . 108.8 ? C11G C12G H12N . . 108.8 ? C13G C12G H12N . . 108.8 ? H12M C12G H12N . . 107.7 ? C12G C13G H13S . . 109.5 ? C12G C13G H13T . . 109.5 ? H13S C13G H13T . . 109.5 ? C12G C13G H13U . . 109.5 ? H13S C13G H13U . . 109.5 ? H13T C13G H13U . . 109.5 ? N1G C14G O1G . . 119.8(2) ? N1G C14G C15G . . 122.8(2) ? O1G C14G C15G . . 117.4(2) ? N2G C15G O2G . . 119.6(2) ? N2G C15G C14G . . 122.3(2) ? O2G C15G C14G . . 118.0(2) ? N2G C16G C21G . . 119.6(2) ? N2G C16G C17G . . 120.7(2) ? C21G C16G C17G . . 119.6(2) ? N1G C17G C18G . . 120.3(2) ? N1G C17G C16G . . 120.8(2) ? C18G C17G C16G . . 118.9(2) ? C19G C18G C17G . . 120.4(2) ? C19G C18G H18G . . 119.8 ? C17G C18G H18G . . 119.8 ? C18G C19G C20G . . 120.7(3) ? C18G C19G H19G . . 119.7 ? C20G C19G H19G . . 119.7 ? C21G C20G C19G . . 120.6(3) ? C21G C20G H20G . . 119.7 ? C19G C20G H20G . . 119.7 ? C20G C21G C16G . . 119.7(2) ? C20G C21G H21G . . 120.2 ? C16G C21G H21G . . 120.2 ? C6H C1H C2H . . 123.6(2) ? C6H C1H H1H . . 118.2 ? C2H C1H H1H . . 118.2 ? C3H C2H C1H . . 116.4(2) ? C3H C2H C7H . . 121.72(19) ? C1H C2H C7H . . 121.9(2) ? C4H C3H C2H . . 122.3(2) ? C4H C3H O1H . . 118.4(2) ? C2H C3H O1H . . 119.4(2) ? C3H C4H C5H . . 119.1(2) ? C3H C4H H4H . . 120.5 ? C5H C4H H4H . . 120.5 ? C4H C5H C6H . . 122.1(2) ? C4H C5H O2G . . 118.7(2) ? C6H C5H O2G . . 119.24(19) ? C5H C6H C1H . . 116.6(2) ? C5H C6H C7G . . 121.7(2) ? C1H C6H C7G . . 121.7(2) ? C2H C7H C6E . . 111.44(17) ? C2H C7H C8H . . 113.21(19) ? C6E C7H C8H . . 111.42(19) ? C2H C7H H7H . . 106.8 ? C6E C7H H7H . . 106.8 ? C8H C7H H7H . . 106.8 ? C9H C8H C7H . . 115.6(2) ? C9H C8H H8H1 . . 108.4 ? C7H C8H H8H1 . . 108.4 ? C9H C8H H8H2 . . 108.4 ? C7H C8H H8H2 . . 108.4 ? H8H1 C8H H8H2 . . 107.5 ? C10I C9H C8H . . 127.0(5) ? C8H C9H C10H . . 107.1(3) ? C8H C9H H9HC . . 110.3 ? C10H C9H H9HC . . 110.3 ? C8H C9H H9HD . . 110.3 ? C10H C9H H9HD . . 110.3 ? H9HC C9H H9HD . . 108.5 ? C10I C9H H9HA . . 105.6 ? C8H C9H H9HA . . 105.6 ? C10I C9H H9HB . . 105.6 ? C8H C9H H9HB . . 105.6 ? H9HA C9H H9HB . . 106.1 ? C11H C10H C9H . . 115.8(4) ? C11H C10H H10O . . 108.3 ? C9H C10H H10O . . 108.3 ? C11H C10H H10P . . 108.3 ? C9H C10H H10P . . 108.3 ? H10O C10H H10P . . 107.4 ? C12H C11H C10H . . 117.0(4) ? C12H C11H H11O . . 108.0 ? C10H C11H H11O . . 108.0 ? C12H C11H H11P . . 108.0 ? C10H C11H H11P . . 108.0 ? H11O C11H H11P . . 107.3 ? C13H C12H C11H . . 116.6(6) ? C13H C12H H12O . . 108.1 ? C11H C12H H12O . . 108.1 ? C13H C12H H12P . . 108.1 ? C11H C12H H12P . . 108.1 ? H12O C12H H12P . . 107.3 ? C12H C13H H13V . . 109.5 ? C12H C13H H13W . . 109.5 ? H13V C13H H13W . . 109.5 ? C12H C13H H13$ . . 109.5 ? H13V C13H H13$ . . 109.5 ? H13W C13H H13$ . . 109.5 ? C9H C10I C11I . . 106.9(8) ? C9H C10I H10Q . . 110.3 ? C11I C10I H10Q . . 110.3 ? C9H C10I H10R . . 110.3 ? C11I C10I H10R . . 110.3 ? H10Q C10I H10R . . 108.6 ? C12I C11I C10I . . 114.9(11) ? C12I C11I H11Q . . 108.5 ? C10I C11I H11Q . . 108.5 ? C12I C11I H11R . . 108.5 ? C10I C11I H11R . . 108.5 ? H11Q C11I H11R . . 107.5 ? C11I C12I C13I . . 117.3(10) ? C11I C12I H12Q . . 108.0 ? C13I C12I H12Q . . 108.0 ? C11I C12I H12R . . 108.0 ? C13I C12I H12R . . 108.0 ? H12Q C12I H12R . . 107.2 ? C12I C13I H13Z . . 109.5 ? C12I C13I H131 . . 109.5 ? H13Z C13I H131 . . 109.5 ? C12I C13I H132 . . 109.5 ? H13Z C13I H132 . . 109.5 ? H131 C13I H132 . . 109.5 ? N1H C14H O1H . . 119.5(2) ? N1H C14H C15H . . 122.4(2) ? O1H C14H C15H . . 118.1(2) ? N2H C15H O2H . . 120.4(2) ? N2H C15H C14H . . 122.6(2) ? O2H C15H C14H . . 117.0(2) ? N2H C16H C21H . . 119.8(2) ? N2H C16H C17H . . 121.2(2) ? C21H C16H C17H . . 119.0(3) ? N1H C17H C18H . . 119.8(2) ? N1H C17H C16H . . 120.4(2) ? C18H C17H C16H . . 119.8(2) ? C19H C18H C17H . . 120.0(3) ? C19H C18H H18H . . 120.0 ? C17H C18H H18H . . 120.0 ? C18H C19H C20H . . 120.3(3) ? C18H C19H H19H . . 119.9 ? C20H C19H H19H . . 119.9 ? C21H C20H C19H . . 121.2(3) ? C21H C20H H20H . . 119.4 ? C19H C20H H20H . . 119.4 ? C20H C21H C16H . . 119.8(3) ? C20H C21H H21H . . 120.1 ? C16H C21H H21H . . 120.1 ? C2R C1R C6R . . 120.1(3) ? C2R C1R H1R . . 120.0 ? C6R C1R H1R . . 120.0 ? C3R C2R C1R . . 120.2(3) ? C3R C2R H2R . . 119.9 ? C1R C2R H2R . . 119.9 ? C2R C3R C4R . . 119.7(2) ? C2R C3R H3R . . 120.2 ? C4R C3R H3R . . 120.2 ? C5R C4R C3R . . 119.7(3) ? C5R C4R C7R . . 119.8(3) ? C3R C4R C7R . . 120.5(3) ? C6R C5R C4R . . 120.0(3) ? C6R C5R H5R . . 120.0 ? C4R C5R H5R . . 120.0 ? C5R C6R C1R . . 120.4(3) ? C5R C6R H6R . . 119.8 ? C1R C6R H6R . . 119.8 ? N1R C7R C4R . . 178.4(4) ? C6S C1S C2S . . 120.5(4) ? C6S C1S H1S . . 119.7 ? C2S C1S H1S . . 119.7 ? C3S C2S C1S . . 120.1(3) ? C3S C2S H2S . . 119.9 ? C1S C2S H2S . . 119.9 ? C2S C3S C4S . . 119.4(3) ? C2S C3S H3S . . 120.3 ? C4S C3S H3S . . 120.3 ? C3S C4S C5S . . 120.6(3) ? C3S C4S C7S . . 119.5(3) ? C5S C4S C7S . . 119.9(3) ? C6S C5S C4S . . 118.8(3) ? C6S C5S H5S . . 120.6 ? C4S C5S H5S . . 120.6 ? C1S C6S C5S . . 120.6(3) ? C1S C6S H6S . . 119.7 ? C5S C6S H6S . . 119.7 ? N1S C7S C4S . . 179.2(3) ? C2T C1T C6T . . 119.6(3) ? C2T C1T H1T . . 120.2 ? C6T C1T H1T . . 120.2 ? C3T C2T C1T . . 120.8(3) ? C3T C2T H2T . . 119.6 ? C1T C2T H2T . . 119.6 ? C2T C3T C4T . . 119.9(3) ? C2T C3T H3T . . 120.0 ? C4T C3T H3T . . 120.0 ? C3T C4T C5T . . 120.0(3) ? C3T C4T C7T . . 119.5(3) ? C5T C4T C7T . . 120.4(3) ? C6T C5T C4T . . 119.6(3) ? C6T C5T H5T . . 120.2 ? C4T C5T H5T . . 120.2 ? C5T C6T C1T . . 120.0(3) ? C5T C6T H6T . . 120.0 ? C1T C6T H6T . . 120.0 ? N1T C7T C4T . . 178.6(4) ? C2U C1U C6U . . 121.5(4) ? C2U C1U H1U . . 119.2 ? C6U C1U H1U . . 119.2 ? C1U C2U C3U . . 120.2(4) ? C1U C2U H2U . . 119.9 ? C3U C2U H2U . . 119.9 ? C2U C3U C4U . . 119.4(3) ? C2U C3U H3U . . 120.3 ? C4U C3U H3U . . 120.3 ? C5U C4U C3U . . 120.9(3) ? C5U C4U C7U . . 120.7(3) ? C3U C4U C7U . . 118.4(3) ? C4U C5U C6U . . 118.3(3) ? C4U C5U H5U . . 120.9 ? C6U C5U H5U . . 120.9 ? C1U C6U C5U . . 119.8(3) ? C1U C6U H6U . . 120.1 ? C5U C6U H6U . . 120.1 ? N1U C7U C4U . . 179.2(3) ? 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 N1A C14A . 1.288(3) ? N1A C17A . 1.377(3) ? N2A C15A . 1.293(3) ? N2A C16A . 1.370(3) ? N1B C14B . 1.296(3) ? N1B C17B . 1.372(3) ? N2B C15B . 1.289(3) ? N2B C16B . 1.373(3) ? N1C C14C . 1.291(3) ? N1C C17C . 1.373(3) ? N2C C15C . 1.292(3) ? N2C C16C . 1.378(3) ? N1D C14D . 1.291(3) ? N1D C17D . 1.377(3) ? N2D C15D . 1.292(3) ? N2D C16D . 1.373(3) ? N1E C14E . 1.296(3) ? N1E C17E . 1.371(3) ? N2E C15E . 1.290(3) ? N2E C16E . 1.371(3) ? N1F C14F . 1.291(3) ? N1F C17F . 1.372(3) ? N2F C15F . 1.296(3) ? N2F C16F . 1.369(3) ? N1G C14G . 1.289(3) ? N1G C17G . 1.374(3) ? N2G C15G . 1.292(3) ? N2G C16G . 1.377(3) ? N1H C14H . 1.293(3) ? N1H C17H . 1.378(3) ? N2H C15H . 1.292(3) ? N2H C16H . 1.363(4) ? O1A C14A . 1.367(3) ? O1A C3A . 1.406(3) ? O2A C15A . 1.376(3) ? O2A C5B . 1.407(3) ? O1B C14B . 1.374(3) ? O1B C3B . 1.416(3) ? O2B C15B . 1.374(3) ? O2B C5C . 1.403(3) ? O1C C14C . 1.368(3) ? O1C C3C . 1.406(3) ? O2C C15C . 1.377(3) ? O2C C5D . 1.409(3) ? O1D C14D . 1.374(3) ? O1D C3D . 1.406(3) ? O2D C15D . 1.370(3) ? O2D C5A . 1.411(3) ? O1E C14E . 1.367(3) ? O1E C3E . 1.411(3) ? O2E C15E . 1.370(3) ? O2E C5F . 1.411(3) ? O1F C14F . 1.376(3) ? O1F C3F . 1.406(3) ? O2F C15F . 1.364(3) ? O2F C5G . 1.411(3) ? O1G C14G . 1.372(3) ? O1G C3G . 1.410(3) ? O2G C15G . 1.374(3) ? O2G C5H . 1.410(3) ? O1H C14H . 1.375(3) ? O1H C3H . 1.407(3) ? O2H C15H . 1.370(3) ? O2H C5E . 1.401(3) ? C1A C2A . 1.395(3) ? C1A C6A . 1.402(3) ? C1A H1A . 0.9500 ? C2A C3A . 1.391(3) ? C2A C7A . 1.531(3) ? C3A C4A . 1.385(3) ? C4A C5A . 1.392(3) ? C4A H4A . 0.9500 ? C5A C6A . 1.388(3) ? C6A C7D . 1.530(3) ? C7A C6B . 1.528(3) ? C7A C8A . 1.535(3) ? C7A H7A . 1.0000 ? C8A C9A . 1.530(4) ? C8A H8A1 . 0.9900 ? C8A H8A2 . 0.9900 ? C9A C10A . 1.508(5) ? C9A H9A1 . 0.9900 ? C9A H9A2 . 0.9900 ? C10A C11A . 1.447(6) ? C10A H10A . 0.9900 ? C10A H10B . 0.9900 ? C11A C12A . 1.588(6) ? C11A H11A . 0.9900 ? C11A H11B . 0.9900 ? C12A C13A . 1.450(6) ? C12A H12A . 0.9900 ? C12A H12B . 0.9900 ? C13A H13A . 0.9800 ? C13A H13B . 0.9800 ? C13A H13C . 0.9800 ? C14A C15A . 1.437(3) ? C16A C21A . 1.408(4) ? C16A C17A . 1.417(4) ? C17A C18A . 1.405(4) ? C18A C19A . 1.364(4) ? C18A H18A . 0.9500 ? C19A C20A . 1.404(5) ? C19A H19A . 0.9500 ? C20A C21A . 1.364(4) ? C20A H20A . 0.9500 ? C21A H21A . 0.9500 ? C1B C2B . 1.395(3) ? C1B C6B . 1.395(3) ? C1B H1B . 0.9500 ? C2B C3B . 1.387(3) ? C2B C7B . 1.529(3) ? C3B C4B . 1.381(3) ? C4B C5B . 1.384(3) ? C4B H4B . 0.9500 ? C5B C6B . 1.393(3) ? C7B C8B . 1.530(3) ? C7B C6C . 1.534(3) ? C7B H7B . 1.0000 ? C8B C9B . 1.527(3) ? C8B H8B1 . 0.9900 ? C8B H8B2 . 0.9900 ? C9B C10B . 1.522(4) ? C9B H9B1 . 0.9900 ? C9B H9B2 . 0.9900 ? C10B C11B . 1.522(3) ? C10B H10C . 0.9900 ? C10B H10D . 0.9900 ? C11B C12B . 1.508(4) ? C11B H11C . 0.9900 ? C11B H11D . 0.9900 ? C12B C13B . 1.517(4) ? C12B H12C . 0.9900 ? C12B H12D . 0.9900 ? C13B H13D . 0.9800 ? C13B H13E . 0.9800 ? C13B H13F . 0.9800 ? C14B C15B . 1.430(3) ? C16B C21B . 1.409(4) ? C16B C17B . 1.414(3) ? C17B C18B . 1.410(4) ? C18B C19B . 1.369(4) ? C18B H18B . 0.9500 ? C19B C20B . 1.406(4) ? C19B H19B . 0.9500 ? C20B C21B . 1.362(4) ? C20B H20B . 0.9500 ? C21B H21B . 0.9500 ? C1C C6C . 1.393(3) ? C1C C2C . 1.399(3) ? C1C H1C . 0.9500 ? C2C C3C . 1.392(3) ? C2C C7C . 1.531(3) ? C3C C4C . 1.382(3) ? C4C C5C . 1.385(3) ? C4C H4C . 0.9500 ? C5C C6C . 1.390(3) ? C7C C6D . 1.524(3) ? C7C C8C . 1.540(3) ? C7C H7C . 1.0000 ? C8C C9C . 1.518(4) ? C8C H8C1 . 0.9900 ? C8C H8C2 . 0.9900 ? C9C C10C . 1.544(4) ? C9C H9C1 . 0.9900 ? C9C H9C2 . 0.9900 ? C10C C11C . 1.490(5) ? C10C H10E . 0.9900 ? C10C H10F . 0.9900 ? C11C C12C . 1.528(4) ? C11C H11E . 0.9900 ? C11C H11F . 0.9900 ? C12C C13C . 1.476(6) ? C12C H12E . 0.9900 ? C12C H12F . 0.9900 ? C13C H13G . 0.9800 ? C13C H13H . 0.9800 ? C13C H13I . 0.9800 ? C14C C15C . 1.429(3) ? C16C C21C . 1.403(4) ? C16C C17C . 1.415(4) ? C17C C18C . 1.410(4) ? C18C C19C . 1.364(4) ? C18C H18C . 0.9500 ? C19C C20C . 1.409(4) ? C19C H19C . 0.9500 ? C20C C21C . 1.359(4) ? C20C H20C . 0.9500 ? C21C H21C . 0.9500 ? C1D C6D . 1.396(3) ? C1D C2D . 1.398(3) ? C1D H1D . 0.9500 ? C2D C3D . 1.395(3) ? C2D C7D . 1.528(3) ? C3D C4D . 1.384(3) ? C4D C5D . 1.381(3) ? C4D H4D . 0.9500 ? C5D C6D . 1.393(3) ? C7D C8D . 1.535(3) ? C7D H7D . 1.0000 ? C8D C9D . 1.531(3) ? C8D H8D1 . 0.9900 ? C8D H8D2 . 0.9900 ? C9D C10D . 1.521(3) ? C9D H9D1 . 0.9900 ? C9D H9D2 . 0.9900 ? C10D C11D . 1.514(3) ? C10D H10G . 0.9900 ? C10D H10H . 0.9900 ? C11D C12D . 1.515(4) ? C11D H11G . 0.9900 ? C11D H11H . 0.9900 ? C12D C13D . 1.510(4) ? C12D H12G . 0.9900 ? C12D H12H . 0.9900 ? C13D H13J . 0.9800 ? C13D H13K . 0.9800 ? C13D H13L . 0.9800 ? C14D C15D . 1.436(3) ? C16D C17D . 1.409(3) ? C16D C21D . 1.410(4) ? C17D C18D . 1.408(4) ? C18D C19D . 1.367(4) ? C18D H18D . 0.9500 ? C19D C20D . 1.401(4) ? C19D H19D . 0.9500 ? C20D C21D . 1.365(4) ? C20D H20D . 0.9500 ? C21D H21D . 0.9500 ? C1E C6E . 1.397(3) ? C1E C2E . 1.402(3) ? C1E H1E . 0.9500 ? C2E C3E . 1.384(3) ? C2E C7E . 1.533(3) ? C3E C4E . 1.387(3) ? C4E C5E . 1.386(3) ? C4E H4E . 0.9500 ? C5E C6E . 1.389(3) ? C6E C7H . 1.531(3) ? C7E C6F . 1.531(3) ? C7E C8E . 1.535(3) ? C7E H7E . 1.0000 ? C8E C9E . 1.524(3) ? C8E H8E1 . 0.9900 ? C8E H8E2 . 0.9900 ? C9E C10E . 1.519(3) ? C9E H9E1 . 0.9900 ? C9E H9E2 . 0.9900 ? C10E C11E . 1.512(3) ? C10E H10I . 0.9900 ? C10E H10J . 0.9900 ? C11E C12E . 1.518(4) ? C11E H11I . 0.9900 ? C11E H11J . 0.9900 ? C12E C13E . 1.508(4) ? C12E H12I . 0.9900 ? C12E H12J . 0.9900 ? C13E H13M . 0.9800 ? C13E H13N . 0.9800 ? C13E H13O . 0.9800 ? C14E C15E . 1.436(3) ? C16E C21E . 1.405(4) ? C16E C17E . 1.414(4) ? C17E C18E . 1.412(4) ? C18E C19E . 1.372(5) ? C18E H18E . 0.9500 ? C19E C20E . 1.398(5) ? C19E H19E . 0.9500 ? C20E C21E . 1.367(5) ? C20E H20E . 0.9500 ? C21E H21E . 0.9500 ? C1F C6F . 1.392(3) ? C1F C2F . 1.395(3) ? C1F H1F . 0.9500 ? C2F C3F . 1.391(3) ? C2F C7F . 1.529(3) ? C3F C4F . 1.380(3) ? C4F C5F . 1.386(3) ? C4F H4F . 0.9500 ? C5F C6F . 1.390(3) ? C7F C6G . 1.528(3) ? C7F C8F . 1.534(3) ? C7F H7F . 1.0000 ? C8F C9F . 1.522(4) ? C8F H8F1 . 0.9900 ? C8F H8F2 . 0.9900 ? C9F C10F . 1.528(4) ? C9F H9F1 . 0.9900 ? C9F H9F2 . 0.9900 ? C10F C11F . 1.465(5) ? C10F H10K . 0.9900 ? C10F H10L . 0.9900 ? C11F C12F . 1.538(5) ? C11F H11K . 0.9900 ? C11F H11L . 0.9900 ? C12F C13F . 1.433(6) ? C12F H12K . 0.9900 ? C12F H12L . 0.9900 ? C13F H13P . 0.9800 ? C13F H13Q . 0.9800 ? C13F H13R . 0.9800 ? C14F C15F . 1.438(3) ? C16F C21F . 1.409(4) ? C16F C17F . 1.415(4) ? C17F C18F . 1.408(4) ? C18F C19F . 1.367(4) ? C18F H18F . 0.9500 ? C19F C20F . 1.404(5) ? C19F H19F . 0.9500 ? C20F C21F . 1.373(4) ? C20F H20F . 0.9500 ? C21F H21F . 0.9500 ? C1G C2G . 1.397(3) ? C1G C6G . 1.400(3) ? C1G H1G . 0.9500 ? C2G C3G . 1.384(3) ? C2G C7G . 1.534(3) ? C3G C4G . 1.385(3) ? C4G C5G . 1.382(3) ? C4G H4G . 0.9500 ? C5G C6G . 1.389(3) ? C7G C6H . 1.523(3) ? C7G C8G . 1.531(3) ? C7G H7G . 1.0000 ? C8G C9G . 1.528(3) ? C8G H8G1 . 0.9900 ? C8G H8G2 . 0.9900 ? C9G C10G . 1.516(4) ? C9G H9G1 . 0.9900 ? C9G H9G2 . 0.9900 ? C10G C11G . 1.517(3) ? C10G H10M . 0.9900 ? C10G H10N . 0.9900 ? C11G C12G . 1.508(4) ? C11G H11M . 0.9900 ? C11G H11N . 0.9900 ? C12G C13G . 1.512(4) ? C12G H12M . 0.9900 ? C12G H12N . 0.9900 ? C13G H13S . 0.9800 ? C13G H13T . 0.9800 ? C13G H13U . 0.9800 ? C14G C15G . 1.436(3) ? C16G C21G . 1.400(4) ? C16G C17G . 1.417(3) ? C17G C18G . 1.405(4) ? C18G C19G . 1.358(4) ? C18G H18G . 0.9500 ? C19G C20G . 1.395(4) ? C19G H19G . 0.9500 ? C20G C21G . 1.375(4) ? C20G H20G . 0.9500 ? C21G H21G . 0.9500 ? C1H C6H . 1.396(3) ? C1H C2H . 1.397(3) ? C1H H1H . 0.9500 ? C2H C3H . 1.395(3) ? C2H C7H . 1.522(3) ? C3H C4H . 1.378(3) ? C4H C5H . 1.380(3) ? C4H H4H . 0.9500 ? C5H C6H . 1.395(3) ? C7H C8H . 1.532(3) ? C7H H7H . 1.0000 ? C8H C9H . 1.525(3) ? C8H H8H1 . 0.9900 ? C8H H8H2 . 0.9900 ? C9H C10I . 1.441(5) ? C9H C10H . 1.578(4) ? C9H H9HC . 0.9900 ? C9H H9HD . 0.9900 ? C9H H9HA . 0.9900 ? C9H H9HB . 0.9900 ? C10H C11H . 1.503(6) ? C10H H10O . 0.9900 ? C10H H10P . 0.9900 ? C11H C12H . 1.496(8) ? C11H H11O . 0.9900 ? C11H H11P . 0.9900 ? C12H C13H . 1.423(5) ? C12H H12O . 0.9900 ? C12H H12P . 0.9900 ? C13H H13V . 0.9800 ? C13H H13W . 0.9800 ? C13H H13$ . 0.9800 ? C10I C11I . 1.496(16) ? C10I H10Q . 0.9900 ? C10I H10R . 0.9900 ? C11I C12I . 1.437(15) ? C11I H11Q . 0.9900 ? C11I H11R . 0.9900 ? C12I C13I . 1.446(4) ? C12I H12Q . 0.9900 ? C12I H12R . 0.9900 ? C13I H13Z . 0.9800 ? C13I H131 . 0.9800 ? C13I H132 . 0.9800 ? C14H C15H . 1.436(3) ? C16H C21H . 1.408(4) ? C16H C17H . 1.421(4) ? C17H C18H . 1.403(4) ? C18H C19H . 1.365(4) ? C18H H18H . 0.9500 ? C19H C20H . 1.407(4) ? C19H H19H . 0.9500 ? C20H C21H . 1.365(4) ? C20H H20H . 0.9500 ? C21H H21H . 0.9500 ? N1R C7R . 1.143(4) ? C1R C2R . 1.381(4) ? C1R C6R . 1.382(4) ? C1R H1R . 0.9500 ? C2R C3R . 1.378(4) ? C2R H2R . 0.9500 ? C3R C4R . 1.394(4) ? C3R H3R . 0.9500 ? C4R C5R . 1.393(4) ? C4R C7R . 1.432(4) ? C5R C6R . 1.367(4) ? C5R H5R . 0.9500 ? C6R H6R . 0.9500 ? N1S C7S . 1.147(4) ? C1S C6S . 1.372(6) ? C1S C2S . 1.380(6) ? C1S H1S . 0.9500 ? C2S C3S . 1.370(5) ? C2S H2S . 0.9500 ? C3S C4S . 1.391(4) ? C3S H3S . 0.9500 ? C4S C5S . 1.394(4) ? C4S C7S . 1.437(4) ? C5S C6S . 1.373(5) ? C5S H5S . 0.9500 ? C6S H6S . 0.9500 ? N1T C7T . 1.141(4) ? C1T C2T . 1.376(5) ? C1T C6T . 1.394(4) ? C1T H1T . 0.9500 ? C2T C3T . 1.364(5) ? C2T H2T . 0.9500 ? C3T C4T . 1.385(4) ? C3T H3T . 0.9500 ? C4T C5T . 1.390(4) ? C4T C7T . 1.438(5) ? C5T C6T . 1.378(4) ? C5T H5T . 0.9500 ? C6T H6T . 0.9500 ? N1U C7U . 1.140(4) ? C1U C2U . 1.358(6) ? C1U C6U . 1.375(6) ? C1U H1U . 0.9500 ? C2U C3U . 1.372(5) ? C2U H2U . 0.9500 ? C3U C4U . 1.396(4) ? C3U H3U . 0.9500 ? C4U C5U . 1.388(4) ? C4U C7U . 1.440(4) ? C5U C6U . 1.399(5) ? C5U H5U . 0.9500 ? C6U H6U . 0.9500 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C2R H2R Cg1 1_555 1_555 1_555 0.950 2.60 3.5320(10) 166 yes C6T H6T Cg2 1_555 1_555 1_555 0.950 2.63 3.566(2) 169 yes C2T H2T N2E 1_555 1_555 1_555 0.950 2.88 3.734(2) 150 yes C1A H1A N1S 1_555 1_555 1_555 0.950 2.76 3.693(2) 169 yes C1B H1B N1S 1_555 1_555 1_555 0.950 2.79 3.742(3) 176 yes C1C H1C N1S 1_555 1_555 1_555 0.950 2.79 3.714(2) 166 yes C1D H1D N1S 1_555 1_555 1_555 0.950 2.83 3.7750(10) 173 yes C1E H1E N1U 1_555 1_555 1_545 0.950 2.85 3.7840(10) 169 yes C1F H1F N1U 1_555 1_555 1_545 0.950 2.85 3.798(2) 174 yes C1G H1G N1U 1_555 1_555 1_545 0.950 2.73 3.673(3) 171 yes C1H H1H N1U 1_555 1_555 1_545 0.950 2.80 3.752(2) 175 yes C1S H1S N1R 1_555 1_555 1_565 0.950 2.57 3.3040(10) 134 yes C1U H1U N1T 1_555 1_555 1_555 0.950 2.74 3.313(2) 120 yes C6U H6U N1T 1_555 1_555 1_555 0.950 2.78 3.333(2) 118 yes 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 C6A C1A C2A C3A . . . . 2.5(3) ? C6A C1A C2A C7A . . . . -174.3(2) ? C1A C2A C3A C4A . . . . -3.0(3) ? C7A C2A C3A C4A . . . . 173.8(2) ? C1A C2A C3A O1A . . . . -178.40(18) ? C7A C2A C3A O1A . . . . -1.6(3) ? C14A O1A C3A C4A . . . . 78.8(3) ? C14A O1A C3A C2A . . . . -105.6(2) ? C2A C3A C4A C5A . . . . 1.0(3) ? O1A C3A C4A C5A . . . . 176.41(19) ? C3A C4A C5A C6A . . . . 1.6(3) ? C3A C4A C5A O2D . . . . -175.74(19) ? C15D O2D C5A C6A . . . . 110.9(2) ? C15D O2D C5A C4A . . . . -71.6(3) ? C4A C5A C6A C1A . . . . -2.1(3) ? O2D C5A C6A C1A . . . . 175.29(18) ? C4A C5A C6A C7D . . . . 177.6(2) ? O2D C5A C6A C7D . . . . -5.0(3) ? C2A C1A C6A C5A . . . . 0.0(3) ? C2A C1A C6A C7D . . . . -179.75(19) ? C3A C2A C7A C6B . . . . 91.2(2) ? C1A C2A C7A C6B . . . . -92.2(2) ? C3A C2A C7A C8A . . . . -142.3(2) ? C1A C2A C7A C8A . . . . 34.3(3) ? C6B C7A C8A C9A . . . . -62.4(3) ? C2A C7A C8A C9A . . . . 171.6(2) ? C7A C8A C9A C10A . . . . 170.5(3) ? C8A C9A C10A C11A . . . . 60.8(4) ? C9A C10A C11A C12A . . . . 169.2(3) ? C10A C11A C12A C13A . . . . 178.9(4) ? C17A N1A C14A O1A . . . . -176.8(2) ? C17A N1A C14A C15A . . . . 1.4(3) ? C3A O1A C14A N1A . . . . -70.9(3) ? C3A O1A C14A C15A . . . . 110.8(2) ? C16A N2A C15A O2A . . . . -178.68(19) ? C16A N2A C15A C14A . . . . 1.2(3) ? C5B O2A C15A N2A . . . . 81.5(2) ? C5B O2A C15A C14A . . . . -98.3(2) ? N1A C14A C15A N2A . . . . -3.2(3) ? O1A C14A C15A N2A . . . . 175.1(2) ? N1A C14A C15A O2A . . . . 176.67(19) ? O1A C14A C15A O2A . . . . -5.1(3) ? C15A N2A C16A C21A . . . . -180.0(2) ? C15A N2A C16A C17A . . . . 2.2(3) ? C14A N1A C17A C18A . . . . -178.1(2) ? C14A N1A C17A C16A . . . . 1.9(3) ? N2A C16A C17A N1A . . . . -3.9(4) ? C21A C16A C17A N1A . . . . 178.2(2) ? N2A C16A C17A C18A . . . . 176.2(2) ? C21A C16A C17A C18A . . . . -1.7(4) ? N1A C17A C18A C19A . . . . -178.9(3) ? C16A C17A C18A C19A . . . . 1.0(4) ? C17A C18A C19A C20A . . . . 0.0(5) ? C18A C19A C20A C21A . . . . -0.4(5) ? C19A C20A C21A C16A . . . . -0.4(5) ? N2A C16A C21A C20A . . . . -176.5(3) ? C17A C16A C21A C20A . . . . 1.4(4) ? C6B C1B C2B C3B . . . . -0.3(3) ? C6B C1B C2B C7B . . . . 177.53(19) ? C1B C2B C3B C4B . . . . 1.0(3) ? C7B C2B C3B C4B . . . . -176.83(19) ? C1B C2B C3B O1B . . . . -178.59(18) ? C7B C2B C3B O1B . . . . 3.6(3) ? C14B O1B C3B C4B . . . . 70.2(2) ? C14B O1B C3B C2B . . . . -110.2(2) ? C2B C3B C4B C5B . . . . 0.0(3) ? O1B C3B C4B C5B . . . . 179.56(18) ? C3B C4B C5B C6B . . . . -1.7(3) ? C3B C4B C5B O2A . . . . 178.87(18) ? C15A O2A C5B C4B . . . . -75.9(2) ? C15A O2A C5B C6B . . . . 104.7(2) ? C4B C5B C6B C1B . . . . 2.3(3) ? O2A C5B C6B C1B . . . . -178.29(18) ? C4B C5B C6B C7A . . . . -177.15(19) ? O2A C5B C6B C7A . . . . 2.2(3) ? C2B C1B C6B C5B . . . . -1.3(3) ? C2B C1B C6B C7A . . . . 178.17(19) ? C2A C7A C6B C5B . . . . -96.6(2) ? C8A C7A C6B C5B . . . . 136.6(2) ? C2A C7A C6B C1B . . . . 83.9(3) ? C8A C7A C6B C1B . . . . -42.8(3) ? C3B C2B C7B C8B . . . . -140.6(2) ? C1B C2B C7B C8B . . . . 41.7(3) ? C3B C2B C7B C6C . . . . 95.0(2) ? C1B C2B C7B C6C . . . . -82.7(3) ? C2B C7B C8B C9B . . . . 57.7(3) ? C6C C7B C8B C9B . . . . -179.1(2) ? C7B C8B C9B C10B . . . . -168.5(2) ? C8B C9B C10B C11B . . . . -179.1(2) ? C9B C10B C11B C12B . . . . -174.3(2) ? C10B C11B C12B C13B . . . . 179.2(3) ? C17B N1B C14B O1B . . . . 176.6(2) ? C17B N1B C14B C15B . . . . -2.9(3) ? C3B O1B C14B N1B . . . . -86.4(2) ? C3B O1B C14B C15B . . . . 93.1(2) ? C16B N2B C15B O2B . . . . 176.7(2) ? C16B N2B C15B C14B . . . . -1.4(3) ? C5C O2B C15B N2B . . . . 71.5(3) ? C5C O2B C15B C14B . . . . -110.3(2) ? N1B C14B C15B N2B . . . . 4.7(4) ? O1B C14B C15B N2B . . . . -174.9(2) ? N1B C14B C15B O2B . . . . -173.5(2) ? O1B C14B C15B O2B . . . . 7.0(3) ? C15B N2B C16B C21B . . . . 177.4(2) ? C15B N2B C16B C17B . . . . -3.0(3) ? C14B N1B C17B C18B . . . . -179.7(2) ? C14B N1B C17B C16B . . . . -1.5(3) ? N2B C16B C17B N1B . . . . 4.7(4) ? C21B C16B C17B N1B . . . . -175.7(2) ? N2B C16B C17B C18B . . . . -177.2(2) ? C21B C16B C17B C18B . . . . 2.5(4) ? N1B C17B C18B C19B . . . . 176.0(3) ? C16B C17B C18B C19B . . . . -2.2(4) ? C17B C18B C19B C20B . . . . 0.6(5) ? C18B C19B C20B C21B . . . . 0.7(5) ? C19B C20B C21B C16B . . . . -0.5(4) ? N2B C16B C21B C20B . . . . 178.5(2) ? C17B C16B C21B C20B . . . . -1.1(4) ? C6C C1C C2C C3C . . . . 1.8(3) ? C6C C1C C2C C7C . . . . -177.2(2) ? C1C C2C C3C C4C . . . . -1.1(3) ? C7C C2C C3C C4C . . . . 177.9(2) ? C1C C2C C3C O1C . . . . -177.78(19) ? C7C C2C C3C O1C . . . . 1.3(3) ? C14C O1C C3C C4C . . . . 73.5(3) ? C14C O1C C3C C2C . . . . -109.8(2) ? C2C C3C C4C C5C . . . . -0.2(3) ? O1C C3C C4C C5C . . . . 176.4(2) ? C3C C4C C5C C6C . . . . 0.9(3) ? C3C C4C C5C O2B . . . . -175.1(2) ? C15B O2B C5C C4C . . . . -72.3(3) ? C15B O2B C5C C6C . . . . 111.5(2) ? C4C C5C C6C C1C . . . . -0.2(3) ? O2B C5C C6C C1C . . . . 175.84(19) ? C4C C5C C6C C7B . . . . 178.9(2) ? O2B C5C C6C C7B . . . . -5.1(3) ? C2C C1C C6C C5C . . . . -1.2(3) ? C2C C1C C6C C7B . . . . 179.7(2) ? C2B C7B C6C C5C . . . . -86.6(3) ? C8B C7B C6C C5C . . . . 148.0(2) ? C2B C7B C6C C1C . . . . 92.4(3) ? C8B C7B C6C C1C . . . . -33.0(3) ? C3C C2C C7C C6D . . . . 88.3(2) ? C1C C2C C7C C6D . . . . -92.7(2) ? C3C C2C C7C C8C . . . . -144.5(2) ? C1C C2C C7C C8C . . . . 34.5(3) ? C6D C7C C8C C9C . . . . -55.9(3) ? C2C C7C C8C C9C . . . . 178.2(2) ? C7C C8C C9C C10C . . . . -174.2(2) ? C8C C9C C10C C11C . . . . -169.9(3) ? C9C C10C C11C C12C . . . . 178.2(3) ? C10C C11C C12C C13C . . . . 178.0(3) ? C17C N1C C14C O1C . . . . -175.67(19) ? C17C N1C C14C C15C . . . . 1.4(3) ? C3C O1C C14C N1C . . . . -71.5(3) ? C3C O1C C14C C15C . . . . 111.2(2) ? C16C N2C C15C O2C . . . . -179.62(18) ? C16C N2C C15C C14C . . . . 1.2(3) ? C5D O2C C15C N2C . . . . 84.1(2) ? C5D O2C C15C C14C . . . . -96.6(2) ? N1C C14C C15C N2C . . . . -2.9(3) ? O1C C14C C15C N2C . . . . 174.28(19) ? N1C C14C C15C O2C . . . . 177.85(19) ? O1C C14C C15C O2C . . . . -4.9(3) ? C15C N2C C16C C21C . . . . -178.4(2) ? C15C N2C C16C C17C . . . . 1.6(3) ? C14C N1C C17C C18C . . . . 179.9(2) ? C14C N1C C17C C16C . . . . 1.4(3) ? N2C C16C C17C N1C . . . . -3.1(3) ? C21C C16C C17C N1C . . . . 177.0(2) ? N2C C16C C17C C18C . . . . 178.5(2) ? C21C C16C C17C C18C . . . . -1.5(4) ? N1C C17C C18C C19C . . . . -177.5(3) ? C16C C17C C18C C19C . . . . 1.0(4) ? C17C C18C C19C C20C . . . . 0.1(4) ? C18C C19C C20C C21C . . . . -0.7(5) ? C19C C20C C21C C16C . . . . 0.1(4) ? N2C C16C C21C C20C . . . . -179.0(2) ? C17C C16C C21C C20C . . . . 0.9(4) ? C6D C1D C2D C3D . . . . 0.2(3) ? C6D C1D C2D C7D . . . . 177.8(2) ? C1D C2D C3D C4D . . . . 1.1(3) ? C7D C2D C3D C4D . . . . -176.4(2) ? C1D C2D C3D O1D . . . . -177.74(18) ? C7D C2D C3D O1D . . . . 4.7(3) ? C14D O1D C3D C4D . . . . 69.9(2) ? C14D O1D C3D C2D . . . . -111.2(2) ? C2D C3D C4D C5D . . . . -0.9(3) ? O1D C3D C4D C5D . . . . 178.00(19) ? C3D C4D C5D C6D . . . . -0.8(3) ? C3D C4D C5D O2C . . . . -179.12(19) ? C15C O2C C5D C4D . . . . -75.3(2) ? C15C O2C C5D C6D . . . . 106.3(2) ? C4D C5D C6D C1D . . . . 2.1(3) ? O2C C5D C6D C1D . . . . -179.64(19) ? C4D C5D C6D C7C . . . . -177.9(2) ? O2C C5D C6D C7C . . . . 0.3(3) ? C2D C1D C6D C5D . . . . -1.8(3) ? C2D C1D C6D C7C . . . . 178.2(2) ? C2C C7C C6D C5D . . . . -94.7(2) ? C8C C7C C6D C5D . . . . 139.6(2) ? C2C C7C C6D C1D . . . . 85.2(3) ? C8C C7C C6D C1D . . . . -40.4(3) ? C3D C2D C7D C6A . . . . 92.7(2) ? C1D C2D C7D C6A . . . . -84.7(3) ? C3D C2D C7D C8D . . . . -142.5(2) ? C1D C2D C7D C8D . . . . 40.1(3) ? C5A C6A C7D C2D . . . . -89.4(2) ? C1A C6A C7D C2D . . . . 90.3(2) ? C5A C6A C7D C8D . . . . 145.0(2) ? C1A C6A C7D C8D . . . . -35.3(3) ? C2D C7D C8D C9D . . . . 66.0(3) ? C6A C7D C8D C9D . . . . -170.72(19) ? C7D C8D C9D C10D . . . . -178.2(2) ? C8D C9D C10D C11D . . . . -171.1(2) ? C9D C10D C11D C12D . . . . -178.2(2) ? C10D C11D C12D C13D . . . . -175.4(2) ? C17D N1D C14D O1D . . . . 177.47(19) ? C17D N1D C14D C15D . . . . -2.0(3) ? C3D O1D C14D N1D . . . . -81.4(2) ? C3D O1D C14D C15D . . . . 98.1(2) ? C16D N2D C15D O2D . . . . 179.8(2) ? C16D N2D C15D C14D . . . . 1.9(3) ? C5A O2D C15D N2D . . . . 76.9(3) ? C5A O2D C15D C14D . . . . -105.1(2) ? N1D C14D C15D N2D . . . . 0.7(4) ? O1D C14D C15D N2D . . . . -178.8(2) ? N1D C14D C15D O2D . . . . -177.3(2) ? O1D C14D C15D O2D . . . . 3.2(3) ? C15D N2D C16D C17D . . . . -3.1(3) ? C15D N2D C16D C21D . . . . 175.5(2) ? C14D N1D C17D C18D . . . . -177.2(2) ? C14D N1D C17D C16D . . . . 0.8(3) ? N2D C16D C17D N1D . . . . 1.8(4) ? C21D C16D C17D N1D . . . . -176.7(2) ? N2D C16D C17D C18D . . . . 179.9(2) ? C21D C16D C17D C18D . . . . 1.3(4) ? N1D C17D C18D C19D . . . . 176.0(2) ? C16D C17D C18D C19D . . . . -2.1(4) ? C17D C18D C19D C20D . . . . 0.6(4) ? C18D C19D C20D C21D . . . . 1.6(4) ? C19D C20D C21D C16D . . . . -2.4(4) ? N2D C16D C21D C20D . . . . -177.7(2) ? C17D C16D C21D C20D . . . . 0.9(4) ? C6E C1E C2E C3E . . . . -0.4(3) ? C6E C1E C2E C7E . . . . 179.7(2) ? C1E C2E C3E C4E . . . . 2.4(3) ? C7E C2E C3E C4E . . . . -177.7(2) ? C1E C2E C3E O1E . . . . -175.86(18) ? C7E C2E C3E O1E . . . . 4.0(3) ? C14E O1E C3E C2E . . . . -110.4(2) ? C14E O1E C3E C4E . . . . 71.3(3) ? C2E C3E C4E C5E . . . . -1.8(3) ? O1E C3E C4E C5E . . . . 176.42(19) ? C3E C4E C5E C6E . . . . -0.8(3) ? C3E C4E C5E O2H . . . . -177.7(2) ? C15H O2H C5E C4E . . . . -78.5(3) ? C15H O2H C5E C6E . . . . 104.5(2) ? C4E C5E C6E C1E . . . . 2.6(3) ? O2H C5E C6E C1E . . . . 179.48(19) ? C4E C5E C6E C7H . . . . -174.4(2) ? O2H C5E C6E C7H . . . . 2.5(3) ? C2E C1E C6E C5E . . . . -1.9(3) ? C2E C1E C6E C7H . . . . 175.0(2) ? C3E C2E C7E C6F . . . . 89.8(2) ? C1E C2E C7E C6F . . . . -90.3(2) ? C3E C2E C7E C8E . . . . -145.6(2) ? C1E C2E C7E C8E . . . . 34.3(3) ? C6F C7E C8E C9E . . . . -60.6(2) ? C2E C7E C8E C9E . . . . 176.86(18) ? C7E C8E C9E C10E . . . . 170.61(19) ? C8E C9E C10E C11E . . . . 173.6(2) ? C9E C10E C11E C12E . . . . -179.3(2) ? C10E C11E C12E C13E . . . . 173.9(3) ? C17E N1E C14E O1E . . . . 179.2(2) ? C17E N1E C14E C15E . . . . -1.7(3) ? C3E O1E C14E N1E . . . . -76.8(3) ? C3E O1E C14E C15E . . . . 104.1(2) ? C16E N2E C15E O2E . . . . -178.43(19) ? C16E N2E C15E C14E . . . . 1.0(3) ? C5F O2E C15E N2E . . . . 79.5(2) ? C5F O2E C15E C14E . . . . -99.9(2) ? N1E C14E C15E N2E . . . . 0.2(4) ? O1E C14E C15E N2E . . . . 179.4(2) ? N1E C14E C15E O2E . . . . 179.6(2) ? O1E C14E C15E O2E . . . . -1.2(3) ? C15E N2E C16E C21E . . . . 178.6(2) ? C15E N2E C16E C17E . . . . -0.7(3) ? C14E N1E C17E C18E . . . . -177.4(2) ? C14E N1E C17E C16E . . . . 1.9(3) ? N2E C16E C17E N1E . . . . -0.8(4) ? C21E C16E C17E N1E . . . . 179.9(2) ? N2E C16E C17E C18E . . . . 178.5(2) ? C21E C16E C17E C18E . . . . -0.8(4) ? N1E C17E C18E C19E . . . . 178.3(3) ? C16E C17E C18E C19E . . . . -1.0(4) ? C17E C18E C19E C20E . . . . 1.8(5) ? C18E C19E C20E C21E . . . . -0.9(5) ? C19E C20E C21E C16E . . . . -1.0(5) ? N2E C16E C21E C20E . . . . -177.5(3) ? C17E C16E C21E C20E . . . . 1.8(4) ? C6F C1F C2F C3F . . . . 0.9(3) ? C6F C1F C2F C7F . . . . -178.37(19) ? C1F C2F C3F C4F . . . . -1.9(3) ? C7F C2F C3F C4F . . . . 177.4(2) ? C1F C2F C3F O1F . . . . 179.08(18) ? C7F C2F C3F O1F . . . . -1.6(3) ? C14F O1F C3F C4F . . . . 75.6(2) ? C14F O1F C3F C2F . . . . -105.4(2) ? C2F C3F C4F C5F . . . . 1.7(3) ? O1F C3F C4F C5F . . . . -179.29(19) ? C3F C4F C5F C6F . . . . -0.4(3) ? C3F C4F C5F O2E . . . . -179.83(19) ? C15E O2E C5F C4F . . . . -71.7(2) ? C15E O2E C5F C6F . . . . 108.9(2) ? C4F C5F C6F C1F . . . . -0.5(3) ? O2E C5F C6F C1F . . . . 178.86(18) ? C4F C5F C6F C7E . . . . 178.4(2) ? O2E C5F C6F C7E . . . . -2.2(3) ? C2F C1F C6F C5F . . . . 0.3(3) ? C2F C1F C6F C7E . . . . -178.7(2) ? C2E C7E C6F C5F . . . . -93.0(2) ? C8E C7E C6F C5F . . . . 143.0(2) ? C2E C7E C6F C1F . . . . 85.9(2) ? C8E C7E C6F C1F . . . . -38.1(3) ? C3F C2F C7F C6G . . . . 96.2(2) ? C1F C2F C7F C6G . . . . -84.6(2) ? C3F C2F C7F C8F . . . . -136.4(2) ? C1F C2F C7F C8F . . . . 42.9(3) ? C6G C7F C8F C9F . . . . -172.2(2) ? C2F C7F C8F C9F . . . . 61.0(3) ? C7F C8F C9F C10F . . . . 158.0(2) ? C8F C9F C10F C11F . . . . 60.7(4) ? C9F C10F C11F C12F . . . . -179.6(3) ? C10F C11F C12F C13F . . . . -64.3(5) ? C17F N1F C14F O1F . . . . -179.41(19) ? C17F N1F C14F C15F . . . . -0.3(3) ? C3F O1F C14F N1F . . . . -81.8(2) ? C3F O1F C14F C15F . . . . 99.1(2) ? C16F N2F C15F O2F . . . . 175.85(19) ? C16F N2F C15F C14F . . . . -1.0(3) ? C5G O2F C15F N2F . . . . 73.5(3) ? C5G O2F C15F C14F . . . . -109.5(2) ? N1F C14F C15F N2F . . . . 2.4(3) ? O1F C14F C15F N2F . . . . -178.53(19) ? N1F C14F C15F O2F . . . . -174.59(19) ? O1F C14F C15F O2F . . . . 4.5(3) ? C15F N2F C16F C21F . . . . 179.6(2) ? C15F N2F C16F C17F . . . . -2.1(3) ? C14F N1F C17F C18F . . . . 178.1(2) ? C14F N1F C17F C16F . . . . -2.7(3) ? N2F C16F C17F N1F . . . . 4.2(3) ? C21F C16F C17F N1F . . . . -177.5(2) ? N2F C16F C17F C18F . . . . -176.7(2) ? C21F C16F C17F C18F . . . . 1.6(4) ? N1F C17F C18F C19F . . . . 178.0(2) ? C16F C17F C18F C19F . . . . -1.1(4) ? C17F C18F C19F C20F . . . . -0.1(4) ? C18F C19F C20F C21F . . . . 0.9(5) ? C19F C20F C21F C16F . . . . -0.4(4) ? N2F C16F C21F C20F . . . . 177.5(2) ? C17F C16F C21F C20F . . . . -0.8(4) ? C6G C1G C2G C3G . . . . 0.5(3) ? C6G C1G C2G C7G . . . . -179.7(2) ? C1G C2G C3G C4G . . . . 0.9(3) ? C7G C2G C3G C4G . . . . -178.9(2) ? C1G C2G C3G O1G . . . . -176.22(18) ? C7G C2G C3G O1G . . . . 3.9(3) ? C14G O1G C3G C2G . . . . -109.8(2) ? C14G O1G C3G C4G . . . . 72.9(3) ? C2G C3G C4G C5G . . . . -0.6(3) ? O1G C3G C4G C5G . . . . 176.5(2) ? C3G C4G C5G C6G . . . . -1.2(3) ? C3G C4G C5G O2F . . . . -178.1(2) ? C15F O2F C5G C4G . . . . -77.1(3) ? C15F O2F C5G C6G . . . . 105.9(2) ? C4G C5G C6G C1G . . . . 2.5(3) ? O2F C5G C6G C1G . . . . 179.36(19) ? C4G C5G C6G C7F . . . . -175.7(2) ? O2F C5G C6G C7F . . . . 1.2(3) ? C2G C1G C6G C5G . . . . -2.1(3) ? C2G C1G C6G C7F . . . . 176.0(2) ? C2F C7F C6G C5G . . . . -91.4(2) ? C8F C7F C6G C5G . . . . 141.1(2) ? C2F C7F C6G C1G . . . . 90.5(2) ? C8F C7F C6G C1G . . . . -36.9(3) ? C3G C2G C7G C6H . . . . 89.4(2) ? C1G C2G C7G C6H . . . . -90.4(2) ? C3G C2G C7G C8G . . . . -144.2(2) ? C1G C2G C7G C8G . . . . 36.0(3) ? C6H C7G C8G C9G . . . . -61.3(3) ? C2G C7G C8G C9G . . . . 174.43(19) ? C7G C8G C9G C10G . . . . 178.8(2) ? C8G C9G C10G C11G . . . . 178.0(2) ? C9G C10G C11G C12G . . . . 175.6(2) ? C10G C11G C12G C13G . . . . -179.6(3) ? C17G N1G C14G O1G . . . . -177.5(2) ? C17G N1G C14G C15G . . . . -0.1(3) ? C3G O1G C14G N1G . . . . -74.0(3) ? C3G O1G C14G C15G . . . . 108.5(2) ? C16G N2G C15G O2G . . . . -176.60(19) ? C16G N2G C15G C14G . . . . 3.7(3) ? C5H O2G C15G N2G . . . . 85.6(2) ? C5H O2G C15G C14G . . . . -94.7(2) ? N1G C14G C15G N2G . . . . -4.2(4) ? O1G C14G C15G N2G . . . . 173.2(2) ? N1G C14G C15G O2G . . . . 176.1(2) ? O1G C14G C15G O2G . . . . -6.5(3) ? C15G N2G C16G C21G . . . . 178.0(2) ? C15G N2G C16G C17G . . . . 0.5(3) ? C14G N1G C17G C18G . . . . -174.7(2) ? C14G N1G C17G C16G . . . . 4.3(3) ? N2G C16G C17G N1G . . . . -4.7(3) ? C21G C16G C17G N1G . . . . 177.8(2) ? N2G C16G C17G C18G . . . . 174.3(2) ? C21G C16G C17G C18G . . . . -3.2(4) ? N1G C17G C18G C19G . . . . 180.0(2) ? C16G C17G C18G C19G . . . . 0.9(4) ? C17G C18G C19G C20G . . . . 1.9(4) ? C18G C19G C20G C21G . . . . -2.5(4) ? C19G C20G C21G C16G . . . . 0.2(4) ? N2G C16G C21G C20G . . . . -174.9(2) ? C17G C16G C21G C20G . . . . 2.6(4) ? C6H C1H C2H C3H . . . . 1.7(3) ? C6H C1H C2H C7H . . . . -178.24(19) ? C1H C2H C3H C4H . . . . -2.4(3) ? C7H C2H C3H C4H . . . . 177.46(19) ? C1H C2H C3H O1H . . . . 178.31(18) ? C7H C2H C3H O1H . . . . -1.8(3) ? C14H O1H C3H C4H . . . . 76.0(2) ? C14H O1H C3H C2H . . . . -104.7(2) ? C2H C3H C4H C5H . . . . 1.4(3) ? O1H C3H C4H C5H . . . . -179.38(18) ? C3H C4H C5H C6H . . . . 0.7(3) ? C3H C4H C5H O2G . . . . -178.17(18) ? C15G O2G C5H C4H . . . . -71.1(2) ? C15G O2G C5H C6H . . . . 110.1(2) ? C4H C5H C6H C1H . . . . -1.4(3) ? O2G C5H C6H C1H . . . . 177.44(18) ? C4H C5H C6H C7G . . . . 176.9(2) ? O2G C5H C6H C7G . . . . -4.3(3) ? C2H C1H C6H C5H . . . . 0.2(3) ? C2H C1H C6H C7G . . . . -178.12(19) ? C8G C7G C6H C5H . . . . 140.1(2) ? C2G C7G C6H C5H . . . . -94.3(2) ? C8G C7G C6H C1H . . . . -41.7(3) ? C2G C7G C6H C1H . . . . 83.9(3) ? C3H C2H C7H C6E . . . . 96.0(2) ? C1H C2H C7H C6E . . . . -84.1(3) ? C3H C2H C7H C8H . . . . -137.5(2) ? C1H C2H C7H C8H . . . . 42.4(3) ? C5E C6E C7H C2H . . . . -92.3(2) ? C1E C6E C7H C2H . . . . 90.9(3) ? C5E C6E C7H C8H . . . . 140.2(2) ? C1E C6E C7H C8H . . . . -36.6(3) ? C2H C7H C8H C9H . . . . 58.1(3) ? C6E C7H C8H C9H . . . . -175.4(2) ? C7H C8H C9H C10I . . . . 153.5(7) ? C7H C8H C9H C10H . . . . 172.7(3) ? C8H C9H C10H C11H . . . . 172.6(4) ? C9H C10H C11H C12H . . . . 168.8(5) ? C10H C11H C12H C13H . . . . 57.6(9) ? C8H C9H C10I C11I . . . . 70.1(10) ? C9H C10I C11I C12I . . . . -179.6(8) ? C10I C11I C12I C13I . . . . -73.6(18) ? C17H N1H C14H O1H . . . . 178.20(19) ? C17H N1H C14H C15H . . . . -1.2(3) ? C3H O1H C14H N1H . . . . -80.6(3) ? C3H O1H C14H C15H . . . . 98.8(2) ? C16H N2H C15H O2H . . . . 177.0(2) ? C16H N2H C15H C14H . . . . -1.5(3) ? C5E O2H C15H N2H . . . . 71.1(3) ? C5E O2H C15H C14H . . . . -110.3(2) ? N1H C14H C15H N2H . . . . 3.0(3) ? O1H C14H C15H N2H . . . . -176.4(2) ? N1H C14H C15H O2H . . . . -175.49(19) ? O1H C14H C15H O2H . . . . 5.1(3) ? C15H N2H C16H C21H . . . . 178.7(2) ? C15H N2H C16H C17H . . . . -1.6(3) ? C14H N1H C17H C18H . . . . 179.4(2) ? C14H N1H C17H C16H . . . . -1.8(3) ? N2H C16H C17H N1H . . . . 3.3(4) ? C21H C16H C17H N1H . . . . -176.9(2) ? N2H C16H C17H C18H . . . . -177.9(2) ? C21H C16H C17H C18H . . . . 1.9(4) ? N1H C17H C18H C19H . . . . 178.0(2) ? C16H C17H C18H C19H . . . . -0.8(4) ? C17H C18H C19H C20H . . . . -0.4(4) ? C18H C19H C20H C21H . . . . 0.5(5) ? C19H C20H C21H C16H . . . . 0.6(5) ? N2H C16H C21H C20H . . . . 178.0(3) ? C17H C16H C21H C20H . . . . -1.8(4) ? C6R C1R C2R C3R . . . . 0.1(4) ? C1R C2R C3R C4R . . . . 0.5(4) ? C2R C3R C4R C5R . . . . -1.0(4) ? C2R C3R C4R C7R . . . . 177.3(3) ? C3R C4R C5R C6R . . . . 0.9(4) ? C7R C4R C5R C6R . . . . -177.5(3) ? C4R C5R C6R C1R . . . . -0.2(4) ? C2R C1R C6R C5R . . . . -0.3(4) ? C6S C1S C2S C3S . . . . -0.4(6) ? C1S C2S C3S C4S . . . . -0.5(5) ? C2S C3S C4S C5S . . . . 0.3(4) ? C2S C3S C4S C7S . . . . 179.6(3) ? C3S C4S C5S C6S . . . . 0.7(4) ? C7S C4S C5S C6S . . . . -178.6(3) ? C2S C1S C6S C5S . . . . 1.4(6) ? C4S C5S C6S C1S . . . . -1.6(6) ? C6T C1T C2T C3T . . . . 0.1(5) ? C1T C2T C3T C4T . . . . 0.4(5) ? C2T C3T C4T C5T . . . . -1.0(4) ? C2T C3T C4T C7T . . . . 177.8(3) ? C3T C4T C5T C6T . . . . 1.0(4) ? C7T C4T C5T C6T . . . . -177.8(3) ? C4T C5T C6T C1T . . . . -0.5(4) ? C2T C1T C6T C5T . . . . -0.1(5) ? C6U C1U C2U C3U . . . . 0.2(7) ? C1U C2U C3U C4U . . . . 0.2(6) ? C2U C3U C4U C5U . . . . -0.3(5) ? C2U C3U C4U C7U . . . . -179.6(3) ? C3U C4U C5U C6U . . . . 0.1(5) ? C7U C4U C5U C6U . . . . 179.4(3) ? C2U C1U C6U C5U . . . . -0.5(7) ? C4U C5U C6U C1U . . . . 0.3(6) ?