#------------------------------------------------------------------------------ #$Date: 2018-10-13 05:52:51 +0300 (Sat, 13 Oct 2018) $ #$Revision: 211461 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/26/2242675.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_2242675 loop_ _publ_author_name 'Miyamoto, Hisakazu' 'Yamauchi, Genta' 'Ueno, Takuya' 'Uekusa, Hidehiro' _publ_section_title ; Crystal structure of N-isopropyl-N-(phenyl)phenylglyoxylamide ; _journal_coeditor_code IS5500 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 1574 _journal_page_last 1576 _journal_paper_doi 10.1107/S2056989018013762 _journal_volume 74 _journal_year 2018 _chemical_formula_moiety 'C17 H17 N O2' _chemical_formula_sum 'C17 H17 N O2' _chemical_formula_weight 267.31 _chemical_name_common ; N-Isopropyl-N-(phenyl)phenylglyoxylamide ; _chemical_name_systematic ; 2-Oxo-N,2-diphenyl-N-(propan-2-yl)acetamide ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/1 _cell_angle_alpha 90 _cell_angle_beta 93.837(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.8354(5) _cell_length_b 16.5123(14) _cell_length_c 15.1330(12) _cell_measurement_reflns_used 13857 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 27.445 _cell_measurement_theta_min 3.657 _cell_volume 1454.9(2) _computing_cell_refinement ; RAPID-AUTO (Rigaku, 1998) ; _computing_data_collection ; RAPID-AUTO (Rigaku, 1998) ; _computing_data_reduction ; RAPID-AUTO (Rigaku, 1998) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2006) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 93(2) _diffrn_detector_area_resol_mean 10.0 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w-scan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0430 _diffrn_reflns_av_unetI/netI 0.0351 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 13857 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.445 _diffrn_reflns_theta_min 3.657 _diffrn_source 'rotating anode X-ray' _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.989 _exptl_absorpt_correction_T_min 0.642 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (ABSCOR; Higashi, 1995) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.220 _exptl_crystal_description block _exptl_crystal_F_000 568 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.176 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.360 _refine_diff_density_min -0.213 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 183 _refine_ls_number_reflns 3316 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0543 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.1802P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1349 _refine_ls_wR_factor_ref 0.1429 _reflns_number_gt 2572 _reflns_number_total 3316 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file is5500sup1.cif _cod_data_source_block I _cod_database_code 2242675 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.980 _shelx_estimated_absorpt_t_max 0.989 _shelx_hkl_file ; 0 0 3 1.55 1.44 0 0 3 0.36 0.97 0 0 -3 0.94 0.97 0 0 -3 1.08 0.83 0 0 4 977.80 32.98 0 0 4 1065.40 34.02 0 0 -4 1118.57 35.32 0 0 -4 1009.70 35.25 0 0 5 1.08 0.90 0 0 5 0.47 1.04 0 0 -5 0.07 0.90 0 0 -5 0.58 0.61 0 0 6 1525.33 59.80 0 0 6 1753.48 63.04 0 0 -6 1780.99 64.59 0 0 -6 1638.74 61.20 0 0 7 -0.04 0.68 0 0 7 -0.25 1.01 0 0 -7 0.54 0.97 0 0 -7 0.61 0.65 0 0 8 617.74 21.06 0 0 8 629.58 21.75 0 0 -8 617.81 20.63 0 0 9 -0.65 0.79 0 0 9 -1.30 1.98 0 0 -9 -0.11 0.76 0 0 10 34.45 1.98 0 0 10 36.76 2.74 0 0 -10 34.45 1.94 0 0 11 -1.66 1.55 0 0 11 -0.25 1.69 0 0 -11 -0.90 1.62 0 0 12 30.10 2.09 0 0 12 37.33 4.68 0 0 -12 27.36 2.12 0 0 13 -0.90 1.66 0 0 13 -1.12 1.55 0 0 -13 0.32 1.04 0 0 14 114.63 6.23 0 0 14 103.94 4.82 0 0 15 -1.80 3.28 0 0 15 -0.76 1.33 0 0 16 11.84 3.49 0 0 16 16.74 3.17 0 0 17 0.83 2.23 0 0 17 1.33 1.37 0 0 18 42.59 5.15 0 0 18 62.43 7.60 0 0 19 -1.01 1.37 0 0 19 1.44 2.27 0 -1 3 29.20 1.80 0 1 3 27.18 2.41 0 1 3 25.71 1.15 0 -1 3 26.53 2.02 0 -1 -3 31.93 1.62 0 1 -3 26.14 1.30 0 1 4 3489.43 147.14 0 -1 4 3406.81 147.18 0 1 4 3407.49 141.46 0 -1 4 3357.63 139.76 0 -1 -4 3469.31 146.10 0 1 -4 3504.66 145.02 0 -1 5 170.47 5.65 0 -1 5 162.05 5.65 0 1 5 170.01 6.77 0 1 5 160.54 4.54 0 1 -5 165.79 4.82 0 -1 -5 166.30 5.26 0 -1 -5 164.57 4.57 0 -1 6 96.45 3.89 0 -1 6 90.33 3.89 0 1 6 100.74 5.00 0 1 6 92.89 3.78 0 1 -6 94.98 4.00 0 -1 -6 92.56 2.92 0 -1 -6 98.83 4.72 0 -1 7 56.09 2.23 0 1 7 54.58 2.20 0 -1 7 59.91 4.21 0 1 7 54.15 3.85 0 1 -7 55.41 2.23 0 -1 -7 54.62 2.74 0 -1 -7 55.59 2.12 0 -1 8 60.81 3.17 0 1 8 53.28 4.10 0 1 8 57.68 2.27 0 -1 8 57.35 2.38 0 -1 -8 54.33 2.84 0 -1 -8 58.32 2.27 0 1 -8 56.16 2.34 0 1 9 316.79 11.09 0 -1 9 329.21 13.32 0 1 9 313.08 10.94 0 -1 9 302.89 9.68 0 -1 -9 330.58 11.23 0 1 -9 308.51 9.79 0 -1 -9 322.37 9.86 0 -1 10 94.76 4.64 0 1 10 89.76 4.36 0 -1 10 89.32 4.75 0 1 10 90.22 3.53 0 1 -10 96.49 3.60 0 1 11 41.15 3.10 0 1 11 46.84 3.49 0 -1 11 42.48 3.38 0 -1 11 47.24 3.60 0 1 -11 44.54 2.48 0 1 12 0.97 2.27 0 1 12 0.94 0.97 0 -1 12 1.62 2.52 0 -1 12 -1.33 1.01 0 1 -12 0.61 0.97 0 1 13 5.33 2.09 0 -1 13 3.06 2.27 0 -1 13 4.10 1.48 0 1 13 16.78 2.45 0 1 -13 3.35 1.44 0 -1 14 9.14 3.20 0 -1 14 15.70 4.75 0 1 14 15.37 2.74 0 1 14 14.15 1.80 0 1 -14 9.14 3.17 0 -1 15 29.45 2.63 0 1 15 28.51 3.74 0 1 15 38.85 5.62 0 -1 15 35.21 3.89 0 1 -15 34.67 2.59 0 1 16 76.90 5.44 0 -1 16 73.77 4.07 0 -1 16 75.46 5.80 0 1 16 69.49 3.92 0 1 17 -1.08 2.02 0 1 17 -0.50 2.05 0 -1 17 -1.84 3.56 0 -1 17 0.54 2.20 0 -1 18 15.45 2.41 0 1 18 23.98 5.54 0 -1 18 18.36 3.64 0 1 18 11.66 2.30 0 1 19 5.72 2.63 0 -1 19 2.34 2.77 0 1 19 -1.62 2.74 0 -1 19 5.00 4.82 0 -2 2 249.93 7.42 0 2 2 249.86 6.23 0 -2 -2 253.53 6.73 0 -2 -2 257.31 6.52 0 2 -2 254.14 6.73 0 2 3 903.17 28.12 0 2 3 824.29 27.36 0 -2 3 842.61 26.17 0 -2 -3 845.35 28.01 0 2 -3 884.27 27.40 0 -2 4 3051.42 124.50 0 2 4 3169.98 129.93 0 -2 -4 3057.47 128.10 0 2 -4 3135.20 129.36 0 2 5 983.17 33.59 0 2 5 1084.01 35.28 0 -2 5 1018.56 35.50 0 -2 5 1081.49 36.79 0 2 -5 1081.74 35.46 0 -2 -5 1078.93 36.47 0 -2 6 229.95 7.81 0 -2 6 240.21 9.43 0 2 6 225.27 7.31 0 2 6 233.69 8.53 0 2 -6 225.27 6.70 0 -2 -6 225.13 7.16 0 -2 7 38.81 2.63 0 2 7 42.52 2.66 0 2 7 38.67 2.30 0 -2 7 42.05 1.98 0 -2 -7 38.31 2.23 0 2 -7 47.27 3.02 0 -2 8 170.19 5.51 0 -2 8 170.26 6.44 0 2 8 169.29 6.08 0 2 8 165.11 6.12 0 2 -8 171.27 5.58 0 -2 -8 166.12 7.20 0 -2 9 145.38 5.04 0 2 9 150.28 5.69 0 2 9 144.12 4.86 0 -2 9 147.94 7.85 0 -2 -9 151.00 5.62 0 2 -9 142.50 4.86 0 -2 10 95.34 5.11 0 2 10 97.68 4.50 0 2 10 95.08 3.60 0 -2 10 103.65 4.97 0 -2 -10 93.07 4.25 0 2 -10 99.22 5.18 0 -2 11 44.97 3.71 0 2 11 42.70 4.64 0 -2 11 42.77 5.36 0 2 11 42.66 3.49 0 2 -11 44.68 2.56 0 -2 -11 54.33 3.17 0 2 12 15.66 3.71 0 2 12 17.17 1.69 0 -2 12 15.16 1.84 0 -2 12 22.39 2.81 0 2 -12 14.29 2.88 0 -2 13 142.32 7.31 0 2 13 146.32 6.88 0 -2 13 142.43 5.87 0 2 13 158.84 7.52 0 2 -13 147.86 5.83 0 2 14 134.54 6.73 0 -2 14 136.67 10.01 0 -2 14 129.07 5.65 0 2 14 122.95 5.26 0 2 -14 127.34 5.40 0 -2 15 0.14 2.05 0 2 15 1.01 1.73 0 -2 15 -0.22 1.98 0 2 15 0.11 1.91 0 2 -15 0.32 1.22 0 2 16 3.53 1.37 0 -2 16 2.56 1.62 0 -2 16 5.08 4.14 0 2 16 3.28 3.71 0 2 -16 2.56 1.69 0 -2 17 0.22 2.34 0 2 17 -1.22 1.98 0 -2 17 -2.12 1.40 0 2 17 -0.29 2.09 0 2 -17 0.40 1.40 0 2 18 6.62 2.95 0 2 18 9.32 2.02 0 -2 18 3.89 3.31 0 2 19 0.36 1.69 0 2 19 1.37 1.51 0 -2 19 2.92 1.69 0 -2 19 4.50 2.81 0 2 19 1.69 4.14 0 -3 0 -0.14 0.79 0 3 0 0.14 0.43 0 -3 1 450.22 13.72 0 3 1 509.04 13.83 0 -3 -1 521.14 14.22 0 3 -1 478.15 13.47 0 -3 2 6899.98 345.92 0 3 2 7238.77 358.19 0 -3 -2 6960.83 345.23 0 3 -2 6997.80 350.74 0 3 3 459.22 13.68 0 -3 3 445.86 13.03 0 3 -3 452.95 14.58 0 -3 -3 460.51 13.90 0 -3 -3 457.24 14.47 0 -3 4 312.36 9.07 0 3 4 319.35 8.78 0 3 -4 322.95 9.47 0 -3 -4 325.36 9.61 0 3 5 928.26 30.89 0 3 5 974.60 33.84 0 -3 5 987.09 32.33 0 -3 -5 957.06 32.11 0 3 -5 984.10 32.19 0 3 6 55.08 2.81 0 3 6 55.05 1.98 0 -3 6 51.77 2.27 0 3 6 55.41 3.49 0 -3 -6 61.13 2.63 0 3 -6 53.64 2.38 0 -3 7 820.18 28.48 0 3 7 843.44 28.73 0 3 7 804.84 26.53 0 -3 7 848.52 29.74 0 3 -7 810.46 26.97 0 -3 -7 826.55 29.67 0 3 8 434.19 14.47 0 -3 8 418.35 14.65 0 -3 8 440.03 15.34 0 3 8 421.70 13.18 0 3 -8 421.38 13.50 0 -3 -8 418.10 13.90 0 -3 9 -1.01 1.37 0 -3 9 0.58 2.09 0 3 9 0.54 0.68 0 3 9 -0.50 1.55 0 -3 -9 -0.07 0.90 0 3 -9 -0.65 0.86 0 -3 10 525.71 19.37 0 3 10 542.06 21.24 0 -3 10 553.62 20.49 0 3 10 526.22 19.26 0 3 -10 524.35 19.48 0 -3 -10 550.56 19.30 0 3 11 11.41 3.17 0 -3 11 10.94 4.00 0 3 11 17.39 2.48 0 -3 11 11.41 2.70 0 -3 -11 9.50 3.17 0 3 -11 11.81 1.69 0 3 12 0.79 0.90 0 -3 12 -0.04 1.66 0 3 12 -0.40 1.33 0 -3 12 -0.14 1.80 0 -3 -12 0.76 1.30 0 3 -12 -0.40 1.12 0 3 13 99.30 5.87 0 3 13 108.15 5.54 0 -3 13 117.62 9.07 0 -3 13 108.51 4.82 0 3 -13 107.07 4.86 0 -3 14 35.25 2.66 0 3 14 30.49 3.31 0 -3 14 34.17 3.92 0 3 14 27.25 2.30 0 3 -14 33.88 2.66 0 -3 15 8.10 1.94 0 -3 15 8.10 4.86 0 3 15 12.89 2.52 0 3 15 8.71 1.66 0 3 -15 8.24 3.13 0 3 16 33.70 3.89 0 -3 16 36.65 4.36 0 3 16 40.76 5.69 0 -3 16 31.36 4.54 0 3 -16 38.34 3.06 0 3 17 6.01 1.55 0 3 17 3.82 1.62 0 -3 17 8.75 5.08 0 3 17 9.29 4.14 0 -3 17 5.26 1.84 0 3 -17 3.13 3.06 0 -3 18 73.01 4.72 0 3 18 88.96 6.01 0 3 18 66.32 4.43 0 -3 18 83.63 6.70 0 3 18 63.15 5.90 0 3 -18 92.46 4.86 0 3 19 43.49 4.82 0 -3 19 39.93 5.26 0 -3 19 53.64 5.47 0 3 19 49.36 4.97 0 3 19 33.23 3.35 0 4 0 23.29 2.05 0 -4 0 23.15 1.30 0 -4 1 6.52 1.55 0 4 1 4.79 0.83 0 4 -1 6.19 1.58 0 -4 -1 4.75 0.83 0 -4 2 6588.77 325.25 0 4 2 6797.12 333.24 0 -4 -2 6527.82 321.15 0 4 -2 6610.56 328.92 0 -4 3 68.66 2.45 0 4 3 73.12 2.27 0 -4 -3 75.14 3.10 0 4 -3 70.49 2.59 0 4 4 65.74 2.16 0 -4 4 66.28 2.45 0 -4 -4 65.38 2.52 0 -4 -4 65.71 2.20 0 4 -4 66.07 2.56 0 -4 5 6.44 1.69 0 4 5 5.90 0.76 0 4 -5 6.19 1.08 0 -4 -5 4.03 1.04 0 -4 6 111.75 3.78 0 4 6 110.20 3.38 0 4 -6 111.10 3.85 0 -4 -6 117.33 5.11 0 -4 7 130.83 4.32 0 4 7 134.22 4.07 0 4 7 130.29 4.61 0 4 7 129.07 4.18 0 -4 -7 137.46 4.79 0 4 -7 134.15 4.64 0 4 8 156.25 5.76 0 4 8 157.12 6.01 0 -4 8 157.04 6.41 0 -4 8 158.84 6.48 0 4 8 165.04 6.98 0 -4 -8 157.15 5.54 0 4 -8 161.72 5.51 0 4 9 491.40 17.53 0 -4 9 504.08 18.40 0 4 9 531.87 18.29 0 4 9 493.13 17.17 0 -4 9 522.04 19.01 0 -4 -9 510.05 17.43 0 4 -9 501.70 16.85 0 4 10 6.37 1.80 0 -4 10 9.11 2.66 0 -4 10 9.14 2.41 0 4 10 10.51 2.27 0 4 10 10.91 1.26 0 -4 -10 13.29 1.76 0 4 -10 11.02 2.81 0 4 11 12.93 1.48 0 4 11 14.19 1.58 0 -4 11 16.31 2.95 0 -4 11 15.41 2.70 0 4 11 16.38 2.09 0 -4 -11 14.37 3.20 0 4 -11 15.81 1.98 0 4 12 11.59 2.09 0 4 12 10.37 1.62 0 -4 12 12.17 2.99 0 4 12 10.84 1.48 0 -4 12 10.76 4.43 0 -4 -12 11.56 2.12 0 4 -12 7.99 1.91 0 4 13 26.61 2.16 0 -4 13 37.33 3.74 0 -4 13 24.55 3.89 0 4 13 26.93 2.95 0 4 13 25.35 2.12 0 -4 -13 32.73 2.88 0 4 -13 28.84 3.89 0 4 14 5.22 2.59 0 -4 14 18.51 4.57 0 -4 14 7.31 1.76 0 4 14 9.90 2.16 0 4 14 7.56 1.44 0 -4 -14 1.98 2.05 0 4 -14 7.13 1.87 0 4 15 136.59 7.56 0 -4 15 159.02 6.91 0 4 15 161.87 7.81 0 -4 15 149.77 8.60 0 4 15 135.55 6.01 0 4 -15 151.61 8.53 0 -4 16 3.24 1.73 0 -4 16 2.20 4.61 0 4 16 2.99 1.48 0 4 16 3.92 2.41 0 4 16 4.14 2.23 0 4 -16 4.14 1.73 0 4 17 -0.50 2.95 0 -4 17 -0.04 2.23 0 -4 17 -1.80 2.38 0 4 17 1.76 1.87 0 4 17 0.47 1.84 0 4 -17 0.25 1.44 0 4 18 9.76 1.91 0 4 18 11.09 2.99 0 -4 18 13.75 3.85 0 4 18 11.52 2.02 0 -4 18 14.11 3.82 0 4 -18 13.93 2.38 0 -4 19 8.32 3.42 0 -4 19 3.38 1.94 0 4 19 4.72 2.59 0 4 19 4.93 1.66 0 4 19 4.93 2.84 0 4 -19 2.20 2.05 0 -5 0 -0.18 0.54 0 5 0 0.11 0.58 0 -5 1 415.36 12.10 0 5 1 423.79 12.13 0 5 -1 424.44 13.39 0 -5 -1 417.96 11.99 0 5 2 94.26 2.88 0 -5 2 89.61 4.00 0 -5 -2 91.92 2.81 0 5 -2 94.83 3.06 0 -5 3 52.96 3.02 0 5 3 50.58 1.87 0 5 -3 48.17 3.06 0 -5 -3 50.48 2.56 0 -5 4 196.61 7.02 0 5 4 196.00 5.54 0 -5 -4 192.76 6.34 0 5 -4 201.26 6.19 0 5 5 1318.78 47.74 0 -5 5 1515.54 53.36 0 -5 -5 1359.50 47.70 0 -5 -5 1426.22 52.96 0 5 -5 1489.98 53.07 0 5 6 7.60 1.37 0 -5 6 4.18 1.08 0 -5 -6 5.80 1.12 0 5 -6 3.28 1.19 0 5 7 50.98 1.98 0 -5 7 50.87 2.38 0 5 -7 48.68 2.45 0 -5 -7 50.30 2.48 0 5 8 1.87 0.94 0 5 8 4.68 0.86 0 -5 8 2.70 1.87 0 -5 -8 4.93 1.19 0 5 -8 2.52 1.26 0 -5 9 453.17 17.07 0 5 9 431.89 13.97 0 5 9 441.54 14.62 0 -5 9 445.54 14.91 0 5 -9 452.41 15.45 0 -5 -9 451.40 15.59 0 5 10 195.60 7.63 0 5 10 198.27 6.88 0 -5 10 205.86 8.96 0 -5 10 204.32 7.20 0 5 -10 197.73 7.34 0 -5 -10 210.33 7.67 0 5 11 101.17 4.28 0 5 11 104.84 4.86 0 -5 11 98.04 4.46 0 5 11 117.41 5.62 0 -5 11 91.34 6.16 0 5 -11 92.17 6.62 0 -5 -11 93.54 4.57 0 5 12 109.59 5.29 0 -5 12 107.25 4.86 0 5 12 97.89 4.18 0 5 12 108.37 4.50 0 -5 12 97.39 6.23 0 -5 -12 104.26 6.80 0 5 -12 108.04 5.18 0 5 13 107.54 4.54 0 5 13 117.80 5.65 0 -5 13 112.00 5.11 0 -5 13 114.74 9.36 0 5 13 106.14 4.72 0 5 -13 103.40 4.93 0 -5 -13 125.43 5.69 0 5 14 11.63 2.70 0 -5 14 11.05 3.31 0 5 14 9.76 1.58 0 -5 14 12.02 3.28 0 5 14 14.94 2.27 0 -5 -14 12.06 2.30 0 5 -14 12.31 3.31 0 5 15 23.33 2.95 0 -5 15 23.73 4.10 0 -5 15 25.35 6.30 0 5 15 31.21 3.60 0 5 15 16.31 3.20 0 5 -15 22.11 2.66 0 -5 16 23.58 4.68 0 5 16 34.09 3.42 0 -5 16 33.34 3.02 0 5 16 26.46 2.41 0 5 16 32.76 3.74 0 5 -16 29.56 4.61 0 5 17 0.47 1.26 0 -5 17 0.40 4.32 0 5 17 -1.08 1.94 0 -5 17 2.27 1.55 0 5 -17 1.19 1.58 0 -5 18 22.61 2.74 0 5 18 16.49 3.53 0 -5 18 17.89 4.50 0 5 18 15.73 2.05 0 5 -18 18.94 4.25 0 5 19 17.89 2.23 0 -5 19 22.75 4.18 0 -5 19 20.59 4.72 0 5 19 11.63 2.20 0 -6 0 180.01 5.26 0 6 0 182.64 5.33 0 -6 1 81.58 2.81 0 6 1 85.04 3.60 0 -6 -1 80.54 2.66 0 6 -1 84.82 3.82 0 -6 2 174.00 5.29 0 6 2 179.73 5.22 0 6 -2 178.14 5.40 0 -6 -2 175.44 5.11 0 6 3 505.44 16.06 0 -6 3 491.11 15.16 0 -6 -3 498.71 15.91 0 6 -3 504.33 15.55 0 -6 4 413.60 12.78 0 6 4 421.95 12.46 0 -6 -4 417.81 13.43 0 6 -4 412.16 14.19 0 6 5 634.12 19.77 0 -6 5 606.65 20.95 0 -6 -5 634.87 20.56 0 -6 -5 642.29 20.09 0 6 -5 630.48 22.11 0 6 6 148.48 4.54 0 -6 6 145.88 4.93 0 6 -6 155.86 6.66 0 -6 -6 152.90 5.15 0 6 7 4.61 1.44 0 -6 7 4.90 1.19 0 -6 -7 3.78 1.94 0 6 -7 6.23 2.12 0 -6 8 384.47 14.15 0 6 8 372.20 11.70 0 6 -8 400.75 14.98 0 -6 -8 389.41 13.03 0 6 9 33.16 1.87 0 -6 9 40.61 2.52 0 6 9 40.22 2.16 0 6 -9 36.00 2.66 0 -6 -9 33.66 2.45 0 6 10 6.88 1.30 0 6 10 5.80 1.15 0 -6 10 8.03 1.66 0 -6 10 6.05 2.41 0 -6 -10 6.23 1.66 0 6 -10 6.30 1.76 0 -6 11 1391.15 54.51 0 6 11 1367.32 53.90 0 6 11 1289.30 51.95 0 -6 11 1385.53 57.78 0 -6 -11 1346.07 53.61 0 6 -11 1353.74 53.21 0 6 12 91.59 5.36 0 -6 12 94.80 4.72 0 6 12 90.48 4.21 0 -6 12 103.98 6.41 0 6 -12 87.63 6.77 0 -6 -12 100.02 4.75 0 6 13 29.85 2.20 0 -6 13 28.80 4.03 0 6 13 26.93 3.06 0 -6 13 33.09 2.74 0 -6 -13 31.54 4.25 0 6 -13 28.37 2.81 0 -6 14 1.12 1.44 0 6 14 1.01 1.66 0 -6 14 2.88 3.64 0 6 14 0.86 1.08 0 6 -14 -1.48 1.44 0 -6 -14 0.29 2.52 0 -6 15 17.86 2.38 0 6 15 7.16 3.06 0 -6 15 15.63 3.71 0 6 15 15.27 2.81 0 -6 -15 19.23 2.59 0 6 -15 13.11 2.45 0 6 16 44.39 4.64 0 -6 16 60.09 5.58 0 -6 16 61.46 8.53 0 6 16 46.16 4.50 0 6 -16 55.34 4.03 0 6 17 2.56 2.23 0 6 17 3.89 1.51 0 -6 17 6.91 3.24 0 -6 17 1.98 3.13 0 6 -17 3.35 3.28 0 -6 18 24.99 7.31 0 6 18 15.52 2.41 0 6 18 17.43 2.16 0 -6 18 22.68 2.84 0 6 -18 27.00 2.88 0 7 0 -0.36 0.68 0 -7 0 -0.04 1.19 0 7 1 145.67 4.50 0 -7 1 146.57 4.61 0 -7 -1 145.85 4.43 0 7 -1 146.21 5.65 0 7 2 526.04 17.17 0 -7 2 520.10 16.06 0 -7 -2 516.14 16.78 0 7 -2 515.56 16.13 0 -7 3 91.05 3.35 0 7 3 90.58 3.96 0 7 -3 87.85 3.46 0 -7 -3 85.29 2.95 0 7 4 4.75 0.94 0 -7 4 3.89 1.15 0 -7 -4 6.08 0.97 0 7 -4 2.63 1.22 0 7 5 5.65 0.90 0 -7 5 2.09 1.91 0 7 -5 1.94 1.22 0 -7 -5 3.13 1.51 0 7 6 0.18 1.15 0 -7 6 2.23 0.97 0 -7 -6 0.50 0.90 0 -7 -6 0.54 0.76 0 7 -6 1.12 1.04 0 -7 7 19.91 2.77 0 7 7 20.63 2.05 0 -7 -7 20.85 2.59 0 7 -7 18.69 1.98 0 -7 8 3.78 1.33 0 7 8 5.15 0.97 0 7 -8 5.08 1.51 0 -7 -8 6.88 1.33 0 7 9 49.36 3.17 0 -7 9 52.85 2.92 0 7 -9 48.42 4.79 0 -7 -9 53.46 2.88 0 -7 10 118.41 5.22 0 -7 10 115.97 6.88 0 7 10 112.51 4.57 0 7 10 109.66 4.28 0 -7 -10 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32.62 2.84 0 -8 2 321.11 11.34 0 8 2 327.05 10.01 0 -8 -2 316.29 10.73 0 8 -2 319.85 10.15 0 8 3 2093.24 80.72 0 -8 3 2002.87 79.67 0 8 -3 1994.70 78.27 0 -8 -3 2107.97 80.61 0 -8 4 168.78 5.83 0 8 4 172.96 5.44 0 8 -4 173.75 6.01 0 -8 -4 171.30 5.40 0 8 5 338.75 10.48 0 -8 5 338.68 10.91 0 8 -5 336.70 11.30 0 -8 -5 342.93 10.62 0 8 6 22.43 2.23 0 -8 6 19.55 2.84 0 8 -6 21.89 2.02 0 -8 -6 21.71 1.69 0 -8 -6 20.95 1.51 0 -8 7 96.38 4.00 0 8 7 93.61 3.42 0 -8 -7 97.82 3.96 0 8 -7 100.20 5.98 0 -8 8 26.82 2.16 0 8 8 25.49 1.66 0 8 -8 26.79 3.82 0 -8 -8 23.94 2.05 0 8 9 100.99 4.90 0 -8 9 98.25 6.16 0 -8 -9 99.26 5.98 0 8 -9 102.50 4.82 0 8 10 -0.50 0.86 0 -8 10 -0.07 2.12 0 8 -10 0.25 1.40 0 -8 -10 2.59 1.87 0 -8 11 608.99 25.13 0 8 11 576.77 22.97 0 -8 11 593.90 21.93 0 8 11 550.74 19.77 0 -8 -11 579.57 23.58 0 8 -11 587.03 24.88 0 -8 12 18.54 2.38 0 -8 12 13.21 5.44 0 8 12 14.04 2.95 0 8 12 15.05 2.52 0 -8 -12 13.00 3.31 0 8 -12 12.85 2.48 0 -8 13 52.49 5.40 0 -8 13 66.46 4.03 0 8 13 54.98 4.68 0 8 -13 59.62 4.14 0 -8 -13 65.89 5.36 0 8 14 7.09 2.52 0 8 14 8.93 2.20 0 -8 14 8.89 2.12 0 -8 14 0.43 5.15 0 -8 -14 3.49 1.94 0 8 -14 7.81 3.60 0 8 15 2.12 2.30 0 -8 15 8.06 3.35 0 8 15 6.55 2.56 0 -8 15 8.39 3.49 0 -8 -15 9.47 2.05 0 8 -15 6.80 2.27 0 -8 16 -0.11 3.82 0 8 16 0.14 1.01 0 8 16 0.43 1.51 0 -8 16 -0.25 2.23 0 8 -16 0.25 1.48 0 -8 -16 -0.86 1.37 0 -8 17 0.54 2.95 0 8 17 -0.29 1.26 0 -8 17 1.33 2.84 0 8 -17 2.16 2.95 0 -8 -17 2.05 1.69 0 8 18 0.22 1.98 0 -8 18 -1.37 1.80 0 -8 18 1.69 5.44 0 8 18 -1.73 1.33 0 8 -18 -1.19 1.91 0 -9 0 0.29 0.79 0 9 0 0.22 0.79 0 9 1 14.29 1.44 0 -9 1 13.21 1.48 0 -9 -1 14.44 1.40 0 9 -1 15.05 1.48 0 9 2 7.81 1.12 0 -9 2 6.44 1.30 0 -9 -2 4.97 1.84 0 9 -2 7.27 1.33 0 9 3 411.15 12.89 0 -9 3 392.18 12.82 0 -9 -3 393.01 13.61 0 9 -3 401.65 13.25 0 -9 4 -0.61 1.58 0 9 4 -0.22 0.76 0 -9 -4 0.79 0.79 0 9 -4 1.33 1.66 0 9 5 10.69 1.22 0 -9 5 11.74 1.55 0 9 -5 8.39 2.66 0 -9 -5 9.25 1.98 0 -9 6 30.35 2.20 0 9 6 29.05 2.66 0 9 -6 27.94 3.82 0 -9 -6 30.96 2.77 0 9 7 297.20 9.79 0 -9 7 316.72 10.91 0 -9 -7 311.78 10.26 0 -9 -7 321.04 10.98 0 9 -7 317.51 11.38 0 -9 8 80.43 5.44 0 9 8 78.95 3.20 0 9 -8 82.88 4.28 0 -9 -8 78.02 4.97 0 -9 9 234.05 8.75 0 9 9 217.28 8.82 0 9 -9 218.54 8.89 0 -9 -9 232.00 8.57 0 9 10 1.76 1.15 0 -9 10 2.30 1.69 0 -9 -10 2.70 1.44 0 9 -10 0.43 3.06 0 9 11 10.62 1.44 0 9 11 14.33 1.73 0 -9 11 9.61 2.27 0 -9 11 7.45 3.31 0 9 -11 13.61 2.41 0 -9 -11 12.49 2.02 0 -9 12 33.16 4.18 0 -9 12 33.09 3.17 0 9 12 29.88 3.17 0 9 12 32.94 2.45 0 -9 -12 32.01 2.74 0 9 -12 32.73 3.20 0 9 13 82.95 4.21 0 9 13 82.99 5.00 0 -9 13 95.84 5.11 0 -9 13 92.38 6.77 0 -9 -13 90.55 4.68 0 9 -13 89.86 7.24 0 -9 14 1.04 1.76 0 -9 14 3.42 2.70 0 9 14 2.88 1.26 0 9 14 0.04 1.80 0 9 -14 1.69 1.84 0 -9 -14 1.73 1.58 0 9 15 3.17 2.09 0 -9 15 0.00 1.76 0 9 15 0.90 1.84 0 -9 15 3.89 2.77 0 9 -15 -0.25 1.91 0 -9 -15 2.30 2.66 0 9 16 17.46 3.49 0 -9 16 21.71 4.75 0 9 16 17.28 3.02 0 -9 16 25.06 2.99 0 -9 -16 19.73 4.57 0 9 -16 22.32 5.04 0 9 17 21.96 3.67 0 9 17 15.77 3.24 0 -9 17 28.51 5.29 0 -9 17 25.56 3.24 0 -9 -17 31.90 3.17 0 9 -17 25.20 3.38 0 10 0 -0.14 0.90 0 -10 0 0.40 0.83 0 -10 1 50.76 2.48 0 10 1 46.77 2.38 0 10 -1 50.76 2.56 0 -10 -1 47.70 2.38 0 -10 2 124.39 5.87 0 10 2 124.46 4.43 0 -10 -2 126.15 5.58 0 10 -2 126.30 4.72 0 10 3 198.63 7.63 0 -10 3 199.13 8.24 0 -10 -3 190.78 7.42 0 10 -3 185.27 8.14 0 10 4 24.01 2.63 0 -10 4 25.13 2.02 0 -10 -4 22.54 1.69 0 10 -4 26.21 3.24 0 10 5 0.61 0.86 0 -10 5 2.02 1.84 0 10 -5 0.54 1.15 0 -10 -5 -0.04 0.90 0 -10 6 -0.29 1.08 0 10 6 -0.29 0.79 0 -10 -6 -0.04 0.83 0 10 -6 0.40 1.19 0 -10 7 24.27 3.71 0 10 7 28.80 2.77 0 -10 -7 28.08 3.24 0 10 -7 23.76 2.56 0 -10 -7 21.42 2.92 0 -10 8 9.79 1.98 0 10 8 9.14 1.48 0 -10 -8 13.39 1.73 0 10 -8 9.43 2.27 0 10 9 311.46 12.35 0 -10 9 334.47 12.35 0 -10 -9 331.26 12.20 0 10 -9 328.24 15.52 0 -10 10 12.71 2.20 0 10 10 9.04 1.44 0 -10 -10 13.54 3.02 0 10 -10 8.82 2.30 0 -10 11 1.94 2.30 0 10 11 0.14 0.90 0 10 -11 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2.27 0 -11 15 2.23 3.20 0 11 15 1.69 1.19 0 11 -15 0.61 2.12 0 -11 -15 2.41 1.66 0 -11 16 2.45 3.85 0 11 16 0.54 2.56 0 -11 16 5.40 2.30 0 11 16 5.51 1.40 0 11 -16 4.25 2.56 0 -11 -16 4.57 3.24 0 -12 0 139.04 5.36 0 12 0 139.19 7.09 0 -12 1 4.72 1.51 0 12 1 4.46 1.48 0 -12 -1 4.03 2.30 0 12 -1 5.00 1.51 0 -12 2 0.00 1.12 0 12 2 0.25 1.04 0 -12 -2 -0.25 1.66 0 12 -2 -0.86 1.12 0 -12 3 31.36 3.78 0 12 3 29.59 3.31 0 12 -3 28.23 2.48 0 -12 -3 25.71 3.31 0 -12 4 145.09 5.87 0 12 4 142.07 5.40 0 12 -4 142.82 7.92 0 -12 -4 144.59 6.91 0 -12 5 81.01 5.90 0 12 5 82.45 3.74 0 12 -5 86.98 4.46 0 -12 -5 80.03 5.04 0 -12 6 0.43 1.30 0 12 6 0.68 1.69 0 12 -6 -1.40 1.48 0 -12 -6 -0.54 1.04 0 -12 7 12.53 3.53 0 12 7 12.75 1.69 0 -12 -7 14.19 1.80 0 12 -7 13.57 2.48 0 12 8 0.94 1.94 0 -12 8 2.84 1.62 0 -12 -8 1.19 1.26 0 12 -8 0.61 2.95 0 -12 -8 1.37 1.40 0 12 9 1.66 1.15 0 -12 9 0.54 1.73 0 -12 -9 1.76 1.37 0 12 -9 -0.61 1.87 0 12 10 7.67 1.48 0 -12 10 6.08 2.27 0 -12 -10 3.89 2.92 0 12 -10 5.29 2.30 0 -12 11 33.45 5.26 0 12 11 24.95 3.38 0 12 -11 30.71 5.33 0 -12 -11 33.70 4.25 0 -12 12 0.97 3.31 0 12 12 4.50 2.30 0 -12 12 4.39 3.82 0 -12 -12 6.05 3.02 0 12 -12 6.80 2.41 0 -12 13 1.48 2.74 0 -12 13 -3.64 2.45 0 12 13 -0.18 1.15 0 12 13 1.04 0.97 0 12 -13 1.30 2.84 0 -12 -13 -1.91 2.09 0 12 14 3.82 1.48 0 -12 14 2.66 3.56 0 -12 14 3.02 5.54 0 12 14 1.40 1.26 0 -12 -14 1.66 2.81 0 12 -14 1.26 2.27 0 12 15 -0.76 0.94 0 -12 15 4.32 2.70 0 12 15 0.14 1.08 0 -12 15 -2.34 2.66 0 -12 -15 1.66 2.12 0 12 -15 0.40 1.76 0 -12 16 20.92 4.46 0 -12 16 9.00 7.38 0 12 16 6.52 1.91 0 12 16 7.20 1.69 0 -12 -16 8.50 2.34 0 12 -16 4.32 4.82 0 13 0 1.62 1.33 0 -13 0 0.58 1.37 0 13 1 13.86 1.94 0 -13 1 11.88 1.98 0 13 -1 15.88 3.38 0 -13 -1 13.61 1.94 0 -13 2 47.70 4.50 0 13 2 42.95 4.25 0 -13 -2 40.36 2.84 0 13 -2 41.84 3.06 0 13 3 86.84 4.03 0 -13 3 92.20 4.43 0 13 -3 88.78 4.57 0 -13 -3 89.07 5.51 0 13 4 44.39 2.84 0 -13 4 40.50 4.90 0 -13 -4 45.18 4.32 0 13 -4 43.67 5.18 0 13 5 58.50 4.57 0 -13 5 62.39 3.82 0 -13 -5 58.47 4.57 0 13 -5 56.67 4.00 0 -13 6 25.49 4.10 0 13 6 20.85 2.12 0 -13 -6 15.27 3.31 0 13 -6 21.82 2.77 0 13 7 57.53 4.64 0 -13 7 63.19 3.89 0 -13 -7 63.76 4.75 0 13 -7 59.58 6.37 0 -13 8 6.12 2.16 0 13 8 8.82 1.62 0 13 -8 8.17 2.38 0 -13 -8 7.56 2.99 0 -13 -8 10.30 2.81 0 -13 9 157.33 9.50 0 13 9 148.04 6.12 0 13 -9 152.33 7.60 0 -13 -9 149.34 6.59 0 13 10 4.39 2.45 0 -13 10 8.71 2.30 0 -13 -10 4.43 1.84 0 13 -10 5.33 3.96 0 -13 11 42.77 3.92 0 13 11 36.40 2.63 0 13 -11 31.39 3.89 0 -13 -11 38.88 3.10 0 -13 12 2.74 3.31 0 -13 12 6.73 2.34 0 13 12 1.84 1.37 0 -13 -12 3.67 1.69 0 13 -12 3.06 2.41 0 -13 13 16.78 4.07 0 13 13 8.28 1.73 0 13 13 8.68 1.98 0 -13 13 12.42 2.81 0 13 -13 12.71 4.90 0 -13 -13 10.08 2.27 0 13 14 -1.55 0.90 0 -13 14 -0.68 4.03 0 13 14 1.98 1.08 0 -13 14 0.97 1.55 0 13 -14 1.40 1.69 0 -13 -14 -1.12 1.26 0 13 15 3.31 1.58 0 13 15 2.41 2.20 0 -13 15 1.44 2.41 0 -13 15 4.00 3.67 0 -13 -15 0.22 1.84 0 13 -15 1.69 4.21 0 14 0 624.33 23.47 0 -14 0 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9.40 2.56 4 -4 5 10.19 1.12 -4 -4 -5 11.84 2.99 -4 4 -5 10.62 1.58 -4 4 -5 10.40 2.45 4 -4 6 11.99 1.73 4 -4 6 12.85 4.57 -4 -4 -6 10.19 3.17 -4 4 -6 9.07 1.55 -4 4 -6 12.35 2.74 4 -4 7 6.98 0.90 4 -4 7 9.58 4.61 -4 -4 -7 6.26 3.13 -4 4 -7 7.88 1.40 -4 4 -7 5.98 4.21 4 -4 8 63.76 3.02 4 -4 8 73.09 5.69 -4 -4 -8 65.56 5.76 -4 4 -8 62.97 2.38 -4 4 -8 60.12 5.00 4 -4 9 220.16 11.09 4 -4 9 188.58 5.83 -4 -4 -9 226.53 11.48 -4 4 -9 194.92 9.86 -4 4 -9 183.94 5.90 4 -4 10 31.65 2.09 4 -4 10 38.24 4.90 -4 -4 -10 34.89 8.06 -4 4 -10 33.55 4.32 -4 4 -10 28.91 2.12 4 -4 11 103.83 4.00 4 -4 11 118.56 8.14 -4 -4 -11 123.63 8.39 -4 4 -11 101.49 4.07 4 -4 12 19.26 1.12 4 -4 12 21.75 7.38 -4 -4 -12 30.46 7.38 4 -4 13 29.92 8.06 -4 -4 -13 20.05 4.90 4 -4 14 16.96 5.15 -4 -4 -14 16.24 7.70 4 -4 15 42.27 6.95 -4 -4 -15 40.50 6.19 -4 -5 16 18.87 4.25 -4 -5 16 17.82 4.50 -4 5 16 17.14 3.96 -4 5 16 18.65 4.07 4 5 -15 22.43 4.18 -4 -5 15 24.41 4.18 -4 5 15 21.67 4.00 -4 5 15 20.88 6.48 4 5 -14 6.34 3.35 -4 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4.43 2.74 5 6 -11 27.58 3.89 -5 -6 11 21.53 3.67 -5 6 11 21.46 3.82 -5 6 11 25.31 6.30 5 6 -10 12.35 2.95 -5 -6 10 12.24 4.72 -5 6 10 10.08 4.97 -5 6 10 7.74 3.13 5 6 -9 0.97 1.76 -5 -6 9 0.18 2.99 -5 6 9 -1.12 1.80 -5 6 9 1.94 3.24 5 6 -8 9.11 2.41 -5 -6 8 7.99 4.03 -5 6 8 7.38 2.59 -5 6 8 7.78 2.66 5 6 -7 8.96 2.48 -5 -6 7 10.87 3.89 -5 6 7 14.69 4.54 -5 6 7 11.95 2.56 5 6 -6 2.77 1.84 -5 -6 6 2.52 3.13 -5 6 6 2.34 3.31 -5 6 6 2.30 2.12 5 6 -5 77.73 4.50 -5 -6 5 73.34 4.28 -5 6 5 76.87 4.79 -5 6 5 78.16 5.08 5 6 -4 62.00 3.92 -5 -6 4 72.83 3.96 -5 6 4 69.34 6.70 -5 -6 3 10.30 1.84 -5 6 3 10.80 2.23 -5 -6 2 0.94 2.05 -5 6 2 4.54 2.63 -5 6 1 46.84 3.20 -5 -6 1 46.91 2.48 -5 -6 0 6.70 1.73 -5 -6 0 9.86 2.59 -5 6 0 2.63 1.58 -5 -6 -1 1.30 1.30 -5 -6 -1 0.83 3.85 -5 6 -1 2.74 1.30 -5 6 -1 1.15 1.37 5 -6 2 177.67 7.56 -5 -6 -2 159.46 5.98 -5 -6 -2 189.30 9.61 -5 6 -2 176.52 6.77 5 -6 3 62.68 4.14 -5 -6 -3 48.17 2.23 -5 -6 -3 67.90 5.51 -5 -6 -3 53.93 2.27 -5 6 -3 55.16 2.95 5 -6 4 23.98 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7 -7 0.00 2.92 -5 -7 7 -3.17 2.95 -5 7 7 -1.08 1.94 -5 7 7 -1.12 2.05 5 7 -6 11.99 3.82 -5 -7 6 16.27 3.78 -5 7 6 10.87 2.56 5 7 -5 3.92 2.92 -5 -7 5 1.66 2.95 -5 7 5 2.41 3.28 5 7 -4 -0.58 1.94 -5 7 4 0.86 1.40 -5 -7 4 -0.43 1.08 5 7 -3 66.21 5.15 -5 -7 3 68.55 3.60 -5 7 3 73.16 6.19 5 7 -2 3.56 1.40 -5 -7 2 5.11 2.16 -5 7 2 7.85 1.84 -5 -7 1 20.13 1.76 -5 7 1 24.19 2.41 -5 -7 0 1.08 0.83 -5 7 0 0.43 1.33 5 -7 1 86.62 4.25 -5 -7 -1 96.81 6.16 -5 7 -1 87.59 5.58 -5 -7 -1 82.91 3.17 5 -7 2 1.33 1.37 -5 -7 -2 0.22 0.54 -5 -7 -2 -1.33 2.30 5 -7 3 78.31 6.30 -5 -7 -3 53.61 2.48 -5 7 -3 68.98 4.57 5 -7 4 10.91 1.73 5 -7 4 8.39 2.52 -5 -7 -4 14.01 3.67 -5 7 -4 11.02 2.48 5 -7 5 1.30 1.19 5 -7 5 2.23 2.12 -5 7 -5 1.30 1.08 5 -7 6 38.27 3.38 5 -7 6 44.03 4.36 -5 -7 -6 43.82 5.36 -5 7 -6 32.98 2.20 5 -7 7 22.07 1.80 5 -7 7 24.95 3.74 -5 7 -7 20.23 2.56 -5 -7 -7 22.90 4.64 5 -7 8 1.73 1.01 5 -7 8 4.03 4.28 -5 7 -8 1.58 1.55 5 -7 9 18.47 2.38 5 -7 9 26.39 6.66 -5 -7 -9 30.06 5.04 -5 7 -9 17.46 1.58 5 -7 10 8.86 1.94 5 -7 10 9.61 6.34 -5 -7 -10 15.41 7.49 -5 7 -10 8.42 1.94 5 -7 11 14.51 6.84 -5 -7 -11 8.46 4.90 5 -7 12 12.28 4.75 -5 -7 -12 11.16 8.42 5 8 -13 5.69 3.35 -5 -8 13 5.47 3.20 -5 8 13 9.32 5.36 -5 8 13 1.84 5.69 5 8 -12 36.65 7.45 -5 8 12 38.20 7.52 -5 8 12 31.65 4.86 -5 -8 12 37.62 4.50 5 8 -11 16.24 5.76 -5 -8 11 19.48 3.49 -5 8 11 7.38 5.87 -5 8 11 16.89 6.30 5 8 -10 5.29 2.74 -5 8 10 6.55 2.84 -5 8 10 7.56 2.88 -5 -8 10 4.39 2.63 5 8 -9 1.08 2.23 -5 -8 9 2.30 2.20 -5 8 9 3.42 2.34 -5 8 9 5.62 4.21 5 8 -8 5.22 2.45 -5 8 8 5.83 2.59 -5 8 8 6.52 2.77 -5 -8 8 8.64 2.38 5 8 -7 9.72 2.45 -5 -8 7 9.32 2.41 -5 8 7 10.08 4.46 -5 8 7 16.02 2.92 5 8 -6 3.53 1.98 -5 -8 6 5.80 1.94 -5 8 6 3.06 2.27 5 8 -5 51.16 3.64 -5 -8 5 52.20 5.36 -5 8 5 50.91 4.07 5 8 -4 8.71 2.02 -5 8 4 10.94 2.52 -5 -8 4 12.42 1.98 5 8 -3 1.08 1.22 -5 -8 3 0.43 1.22 -5 8 3 0.58 1.62 5 8 -2 2.16 1.19 -5 -8 2 1.55 1.84 -5 8 2 0.25 1.58 5 8 -1 2.59 2.09 -5 -8 1 7.63 1.26 -5 8 1 5.40 3.10 5 8 0 4.43 1.12 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10.80 1.84 -7 3 1 7.52 2.09 -7 3 1 12.38 1.98 -7 -3 0 -0.18 0.83 -7 3 0 -0.11 1.30 -7 3 0 -0.36 0.97 -7 3 0 0.36 1.04 -7 -3 0 0.25 1.30 -7 3 -1 -0.18 1.69 -7 3 -1 1.19 1.76 -7 3 -1 1.73 1.22 -7 3 -2 3.67 1.98 -7 3 -2 1.66 1.22 -7 3 -2 1.51 1.04 -7 3 -3 4.36 3.78 -7 3 -3 5.47 1.19 -7 3 -3 1.80 1.08 -7 3 -4 23.62 5.90 -7 3 -5 6.70 3.10 -7 -4 7 25.42 3.38 -7 4 7 26.32 6.08 -7 4 7 24.84 6.16 -7 -4 6 16.71 2.63 -7 -4 6 0.97 2.45 -7 4 6 7.63 2.74 -7 4 6 8.06 4.64 -7 -4 5 18.54 2.66 -7 -4 5 16.31 2.88 -7 4 5 12.85 3.02 -7 4 5 21.49 3.10 -7 -4 4 7.56 2.05 -7 -4 4 7.81 2.16 -7 4 4 8.39 3.82 -7 4 4 11.59 2.56 -7 -4 3 1.58 2.48 -7 -4 3 2.77 1.48 -7 4 3 2.74 1.76 -7 4 3 0.65 1.84 -7 -4 2 7.88 1.62 -7 -4 2 7.38 2.59 -7 4 2 8.42 1.98 -7 4 2 7.27 1.69 -7 4 2 6.08 3.35 -7 -4 1 1.26 1.84 -7 4 1 0.14 2.23 -7 4 1 1.62 1.37 -7 4 1 1.33 2.41 -7 -4 1 0.47 1.12 -7 -4 0 5.80 1.15 -7 -4 0 3.82 1.26 -7 4 0 4.14 1.51 -7 4 0 4.50 1.87 -7 4 0 7.34 1.69 -7 4 -1 4.14 2.02 -7 4 -1 5.87 1.40 -7 4 -1 5.18 1.58 -7 4 -2 -2.02 1.62 -7 4 -2 0.04 1.04 -7 4 -2 0.14 0.90 -7 4 -3 3.24 2.05 -7 4 -3 1.12 1.15 -7 4 -3 0.68 1.69 -7 4 -4 0.86 3.46 -7 4 -5 12.49 5.22 -7 5 7 1.73 2.34 -7 5 6 30.78 6.19 -7 5 6 31.00 4.18 -7 -5 6 34.20 5.36 -7 -5 5 3.82 3.42 -7 5 5 4.93 2.38 -7 5 5 3.35 4.10 -7 -5 4 0.00 1.73 -7 -5 4 1.76 1.80 -7 5 4 6.77 2.05 -7 5 4 5.47 3.49 -7 -5 3 12.71 2.12 -7 -5 3 14.55 2.09 -7 5 3 12.93 2.45 -7 5 3 16.49 2.66 -7 -5 2 0.54 1.80 -7 -5 2 0.65 1.12 -7 5 2 -0.58 2.30 -7 5 2 -0.18 1.51 -7 -5 1 5.08 2.09 -7 5 1 2.70 1.69 -7 5 1 2.84 1.76 -7 5 1 2.52 1.55 -7 -5 1 5.33 2.05 -7 5 0 -0.47 1.15 -7 5 0 0.04 1.08 -7 5 0 0.97 1.91 -7 5 -1 3.60 1.84 -7 5 -1 4.43 2.27 -7 5 -1 2.66 2.52 -7 5 -2 0.83 1.48 -7 5 -2 -0.94 1.76 -7 5 -2 0.32 1.62 -7 5 -3 -1.01 1.84 -7 5 -3 0.32 1.66 -7 5 -3 2.63 1.80 -7 5 -4 6.66 2.59 -7 -6 6 4.68 2.27 -7 6 6 3.38 2.56 -7 -6 5 -0.04 3.56 -7 6 5 6.34 2.56 -7 6 5 9.86 2.70 -7 -6 4 0.00 2.48 -7 6 4 -1.69 1.84 -7 6 4 -0.97 2.02 -7 -6 3 11.48 1.98 -7 6 3 11.45 2.56 -7 6 3 8.24 4.28 -7 -6 2 0.54 1.19 -7 -6 2 0.76 1.22 -7 6 2 1.37 1.55 -7 6 2 0.14 2.77 -7 -6 1 0.79 1.62 -7 -6 1 -1.48 1.66 -7 6 1 1.30 2.23 -7 6 1 0.79 1.44 -7 6 0 1.58 1.40 -7 6 0 -0.22 1.44 -7 6 -1 9.29 1.84 -7 6 -1 9.61 2.02 -7 6 -2 32.65 3.89 -7 6 -2 25.49 2.38 -7 6 -3 0.86 2.09 -7 6 -3 1.33 1.19 -7 -7 4 0.00 2.02 -7 7 4 -0.11 1.51 -7 7 4 0.07 1.66 -7 -7 3 2.52 1.73 -7 7 3 9.29 2.16 -7 7 3 4.36 2.34 -7 -7 2 1.84 1.37 -7 -7 2 -0.47 1.26 -7 7 2 4.36 2.84 -7 7 2 3.46 1.98 -7 -7 1 9.22 1.55 -7 -7 1 7.31 1.55 -7 7 1 9.83 2.16 -7 7 1 14.33 3.74 -7 7 0 6.48 2.81 -7 7 0 0.40 3.10 -7 7 -1 4.18 2.52 -7 7 -1 1.37 1.66 -7 7 -2 12.96 2.12 -7 7 -2 7.38 1.91 -7 -8 2 1.30 1.22 -7 8 2 0.94 1.87 -7 8 1 -2.09 3.06 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 10325 _shelx_res_file ; TITL shelx_a P 21/n R = 0.18 New: P21/n shelx_a.res created by SHELXL-2018/1 at 16:52:11 on 27-Aug-2018 CELL 0.71075 5.8354 16.5123 15.1330 90.000 93.837 90.000 ZERR 4 0.0005 0.0014 0.0012 0.000 0.002 0.000 LATT 1 SYMM 0.50000 - X , 0.50000 + Y , 0.50000 - Z SFAC C N O H UNIT 68 4 8 68 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -180 L.S. 5 FMAP 2 PLAN -20 EQIV $1 x-1, y, z HTAB C10 O1_$1 EQIV $2 -x+3/2, y-1/2, -z+1/2 HTAB C13 O2_$2 SIZE 0.25 0.176 0.14 ACTA BOND $H CONF REM RESI 0 WGHT 0.073700 0.180200 FVAR 0.74484 O1 3 0.901903 0.439530 0.302762 11.00000 0.03877 0.06660 = 0.07447 -0.03786 -0.01037 0.01777 O2 3 0.618866 0.534926 0.145878 11.00000 0.11175 0.02715 = 0.03562 -0.00256 0.00970 -0.02137 N1 2 0.544055 0.400175 0.157317 11.00000 0.04297 0.02296 = 0.02307 -0.00165 0.00387 -0.00419 C1 1 0.745222 0.546898 0.427915 11.00000 0.03643 0.03528 = 0.03184 -0.00204 -0.00591 0.00360 AFIX 43 H1 4 0.890380 0.521888 0.440442 11.00000 -1.20000 AFIX 0 C2 1 0.658232 0.598396 0.489344 11.00000 0.05180 0.04463 = 0.02863 -0.00675 -0.00243 0.00135 AFIX 43 H2 4 0.742860 0.608701 0.544010 11.00000 -1.20000 AFIX 0 C3 1 0.446897 0.634898 0.470727 11.00000 0.05577 0.04182 = 0.03648 -0.00949 0.00989 0.00677 AFIX 43 H3 4 0.386515 0.670465 0.512701 11.00000 -1.20000 AFIX 0 C4 1 0.323126 0.619730 0.391070 11.00000 0.03776 0.04113 = 0.04575 -0.00339 0.00254 0.01085 AFIX 43 H4 4 0.178359 0.645041 0.378623 11.00000 -1.20000 AFIX 0 C5 1 0.409324 0.567959 0.329669 11.00000 0.03438 0.03270 = 0.02944 0.00047 -0.00294 0.00033 AFIX 43 H5 4 0.323566 0.557451 0.275295 11.00000 -1.20000 AFIX 0 C6 1 0.621504 0.531337 0.347609 11.00000 0.03129 0.02290 = 0.02668 0.00006 0.00169 -0.00188 C7 1 0.724574 0.476103 0.284421 11.00000 0.03177 0.02888 = 0.03788 -0.00805 0.00247 -0.00242 C8 1 0.618722 0.472178 0.189293 11.00000 0.04701 0.02615 = 0.03014 -0.00503 0.01034 -0.00683 C9 1 0.520856 0.331603 0.215007 11.00000 0.02962 0.02149 = 0.02161 -0.00241 -0.00106 -0.00040 C10 1 0.329847 0.325509 0.263615 11.00000 0.03176 0.03501 = 0.02497 0.00057 0.00227 0.00473 AFIX 43 H10 4 0.216281 0.366815 0.260071 11.00000 -1.20000 AFIX 0 C11 1 0.304635 0.258797 0.317624 11.00000 0.05064 0.04866 = 0.02826 0.00635 0.00577 -0.01139 AFIX 43 H11 4 0.173330 0.254294 0.351177 11.00000 -1.20000 AFIX 0 C12 1 0.470109 0.198764 0.322806 11.00000 0.07555 0.03012 = 0.03117 0.00966 -0.01208 -0.00926 AFIX 43 H12 4 0.451759 0.152802 0.359426 11.00000 -1.20000 AFIX 0 C13 1 0.661703 0.205643 0.274810 11.00000 0.05998 0.02781 = 0.04268 -0.00329 -0.01621 0.01391 AFIX 43 H13 4 0.776465 0.164769 0.279285 11.00000 -1.20000 AFIX 0 C14 1 0.687954 0.271574 0.220244 11.00000 0.03247 0.03475 = 0.03585 -0.00668 -0.00025 0.00661 AFIX 43 H14 4 0.819139 0.275831 0.186591 11.00000 -1.20000 AFIX 0 C15 1 0.443102 0.396431 0.064379 11.00000 0.06030 0.02563 = 0.02109 0.00043 0.00216 -0.00410 AFIX 13 H15 4 0.509044 0.442544 0.031566 11.00000 -1.20000 AFIX 0 C16 1 0.188474 0.408656 0.061365 11.00000 0.07149 0.12846 = 0.03382 -0.00911 -0.01490 0.04419 AFIX 137 H16A 4 0.128132 0.413824 -0.000383 11.00000 -1.50000 H16B 4 0.154033 0.458040 0.093861 11.00000 -1.50000 H16C 4 0.116587 0.362105 0.088643 11.00000 -1.50000 AFIX 0 C17 1 0.508200 0.319545 0.018648 11.00000 0.07116 0.04503 = 0.03176 -0.01230 -0.00297 0.00370 AFIX 137 H17A 4 0.454587 0.322180 -0.044054 11.00000 -1.50000 H17B 4 0.436796 0.273184 0.046472 11.00000 -1.50000 H17C 4 0.675558 0.313261 0.023782 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelx_a P 21/n R = 0.18 New: P21/n REM R1 = 0.0543 for 2572 Fo > 4sig(Fo) and 0.0680 for all 3316 data REM 183 parameters refined using 0 restraints END WGHT 0.0737 0.1802 REM Highest difference peak 0.360, deepest hole -0.213, 1-sigma level 0.080 Q1 1 0.6625 0.5046 0.3213 11.00000 0.05 0.36 Q2 1 0.4641 0.3634 0.0419 11.00000 0.05 0.35 Q3 1 0.5417 0.4432 0.1814 11.00000 0.05 0.35 Q4 1 0.6578 0.4663 0.2398 11.00000 0.05 0.34 Q5 1 0.5438 0.5533 0.3347 11.00000 0.05 0.33 Q6 1 0.6462 0.2359 0.2376 11.00000 0.05 0.33 Q7 1 0.6747 0.5407 0.3822 11.00000 0.05 0.32 Q8 1 0.5134 0.5405 0.3442 11.00000 0.05 0.32 Q9 1 0.3551 0.5845 0.3664 11.00000 0.05 0.31 Q10 1 0.5500 0.4970 0.1803 11.00000 0.05 0.30 Q11 1 0.6806 0.4998 0.1625 11.00000 0.05 0.29 Q12 1 0.3495 0.2216 0.2955 11.00000 0.05 0.28 Q13 1 0.5369 0.2000 0.2805 11.00000 0.05 0.28 Q14 1 0.5258 0.6037 0.4784 11.00000 0.05 0.28 Q15 1 0.5838 0.6333 0.4588 11.00000 0.05 0.28 Q16 1 0.3160 0.3992 0.0714 11.00000 0.05 0.28 Q17 1 0.5009 0.3965 0.1055 11.00000 0.05 0.28 Q18 1 0.5663 0.2922 0.2016 11.00000 0.05 0.27 Q19 1 0.8281 0.4782 0.2831 11.00000 0.05 0.27 Q20 1 0.5849 0.4854 0.1215 11.00000 0.05 0.25 ; _shelx_res_checksum 82639 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_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 O O1 0.9019(2) 0.43953(8) 0.30276(9) 0.0606(4) Uani d 1 O O2 0.6189(3) 0.53493(7) 0.14588(8) 0.0580(4) Uani d 1 N N1 0.5441(2) 0.40017(7) 0.15732(7) 0.0296(3) Uani d 1 C C1 0.7452(3) 0.54690(9) 0.42792(9) 0.0349(3) Uani d 1 H H1 0.890380 0.521888 0.440442 0.042 Uiso calc 1 C C2 0.6582(3) 0.59840(10) 0.48934(10) 0.0419(4) Uani d 1 H H2 0.742860 0.608701 0.544010 0.050 Uiso calc 1 C C3 0.4469(3) 0.63490(10) 0.47073(11) 0.0444(4) Uani d 1 H H3 0.386515 0.670465 0.512701 0.053 Uiso calc 1 C C4 0.3231(3) 0.61973(10) 0.39107(11) 0.0416(4) Uani d 1 H H4 0.178359 0.645041 0.378623 0.050 Uiso calc 1 C C5 0.4093(2) 0.56796(9) 0.32967(9) 0.0324(3) Uani d 1 H H5 0.323566 0.557451 0.275295 0.039 Uiso calc 1 C C6 0.6215(2) 0.53134(8) 0.34761(9) 0.0270(3) Uani d 1 C C7 0.7246(2) 0.47610(8) 0.28442(10) 0.0328(3) Uani d 1 C C8 0.6187(3) 0.47218(8) 0.18929(10) 0.0341(3) Uani d 1 C C9 0.5209(2) 0.33160(7) 0.21501(8) 0.0244(3) Uani d 1 C C10 0.3298(2) 0.32551(9) 0.26361(9) 0.0306(3) Uani d 1 H H10 0.216281 0.366815 0.260071 0.037 Uiso calc 1 C C11 0.3046(3) 0.25880(10) 0.31762(9) 0.0424(4) Uani d 1 H H11 0.173330 0.254294 0.351177 0.051 Uiso calc 1 C C12 0.4701(3) 0.19876(9) 0.32281(10) 0.0463(4) Uani d 1 H H12 0.451759 0.152802 0.359426 0.056 Uiso calc 1 C C13 0.6617(3) 0.20564(9) 0.27481(11) 0.0444(4) Uani d 1 H H13 0.776465 0.164769 0.279285 0.053 Uiso calc 1 C C14 0.6880(2) 0.27157(9) 0.22024(10) 0.0345(3) Uani d 1 H H14 0.819139 0.275831 0.186591 0.041 Uiso calc 1 C C15 0.4431(3) 0.39643(8) 0.06438(9) 0.0357(4) Uani d 1 H H15 0.509044 0.442544 0.031566 0.043 Uiso calc 1 C C16 0.1885(4) 0.40866(18) 0.06136(13) 0.0788(8) Uani d 1 H H16A 0.128132 0.413824 -0.000383 0.118 Uiso calc 1 H H16B 0.154033 0.458040 0.093861 0.118 Uiso calc 1 H H16C 0.116587 0.362105 0.088643 0.118 Uiso calc 1 C C17 0.5082(4) 0.31954(11) 0.01865(11) 0.0496(5) Uani d 1 H H17A 0.454587 0.322180 -0.044054 0.074 Uiso calc 1 H H17B 0.436796 0.273184 0.046472 0.074 Uiso calc 1 H H17C 0.675558 0.313261 0.023782 0.074 Uiso calc 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 O1 0.0388(7) 0.0666(9) 0.0745(9) 0.0178(6) -0.0104(6) -0.0379(7) O2 0.1117(11) 0.0272(6) 0.0356(6) -0.0214(6) 0.0097(7) -0.0026(5) N1 0.0430(7) 0.0230(6) 0.0231(5) -0.0042(5) 0.0039(5) -0.0016(4) C1 0.0364(8) 0.0353(7) 0.0318(7) 0.0036(6) -0.0059(6) -0.0020(6) C2 0.0518(9) 0.0446(9) 0.0286(7) 0.0014(7) -0.0024(7) -0.0067(6) C3 0.0558(10) 0.0418(9) 0.0365(8) 0.0068(7) 0.0099(7) -0.0095(7) C4 0.0378(8) 0.0411(8) 0.0458(9) 0.0109(6) 0.0025(7) -0.0034(7) C5 0.0344(7) 0.0327(7) 0.0294(7) 0.0003(6) -0.0029(6) 0.0005(5) C6 0.0313(7) 0.0229(6) 0.0267(6) -0.0019(5) 0.0017(6) 0.0001(5) C7 0.0318(7) 0.0289(7) 0.0379(8) -0.0024(5) 0.0025(6) -0.0080(6) C8 0.0470(9) 0.0261(7) 0.0301(7) -0.0068(6) 0.0103(6) -0.0050(5) C9 0.0296(7) 0.0215(6) 0.0216(6) -0.0004(5) -0.0011(5) -0.0024(5) C10 0.0318(7) 0.0350(7) 0.0250(6) 0.0047(5) 0.0023(6) 0.0006(5) C11 0.0506(9) 0.0487(9) 0.0283(7) -0.0114(7) 0.0058(7) 0.0063(7) C12 0.0755(12) 0.0301(8) 0.0312(8) -0.0093(7) -0.0121(8) 0.0097(6) C13 0.0600(11) 0.0278(7) 0.0427(8) 0.0139(7) -0.0162(8) -0.0033(6) C14 0.0325(7) 0.0347(7) 0.0359(7) 0.0066(6) -0.0003(6) -0.0067(6) C15 0.0603(10) 0.0256(7) 0.0211(6) -0.0041(6) 0.0022(6) 0.0004(5) C16 0.0715(14) 0.128(2) 0.0338(9) 0.0442(14) -0.0149(9) -0.0091(11) C17 0.0712(12) 0.0450(9) 0.0318(8) 0.0037(8) -0.0030(8) -0.0123(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C8 N1 C9 121.17(11) C8 N1 C15 118.33(11) C9 N1 C15 119.47(10) C2 C1 C6 120.50(14) C2 C1 H1 119.8 C6 C1 H1 119.8 C1 C2 C3 119.57(14) C1 C2 H2 120.2 C3 C2 H2 120.2 C2 C3 C4 120.23(14) C2 C3 H3 119.9 C4 C3 H3 119.9 C5 C4 C3 120.31(14) C5 C4 H4 119.8 C3 C4 H4 119.8 C4 C5 C6 119.86(13) C4 C5 H5 120.1 C6 C5 H5 120.1 C5 C6 C1 119.53(13) C5 C6 C7 122.58(12) C1 C6 C7 117.90(12) O1 C7 C6 122.44(13) O1 C7 C8 118.59(13) C6 C7 C8 118.61(12) O2 C8 N1 124.45(13) O2 C8 C7 116.97(12) N1 C8 C7 118.47(12) C10 C9 C14 120.44(13) C10 C9 N1 119.48(11) C14 C9 N1 120.07(12) C9 C10 C11 119.61(13) C9 C10 H10 120.2 C11 C10 H10 120.2 C12 C11 C10 120.15(15) C12 C11 H11 119.9 C10 C11 H11 119.9 C13 C12 C11 119.95(14) C13 C12 H12 120.0 C11 C12 H12 120.0 C12 C13 C14 120.43(14) C12 C13 H13 119.8 C14 C13 H13 119.8 C13 C14 C9 119.41(14) C13 C14 H14 120.3 C9 C14 H14 120.3 N1 C15 C16 110.62(13) N1 C15 C17 111.89(12) C16 C15 C17 112.32(16) N1 C15 H15 107.2 C16 C15 H15 107.2 C17 C15 H15 107.2 C15 C16 H16A 109.5 C15 C16 H16B 109.5 H16A C16 H16B 109.5 C15 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C15 C17 H17A 109.5 C15 C17 H17B 109.5 H17A C17 H17B 109.5 C15 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C7 1.2141(18) O2 C8 1.2269(18) N1 C8 1.3451(17) N1 C9 1.4417(16) N1 C15 1.4893(17) C1 C2 1.381(2) C1 C6 1.3952(19) C1 H1 0.9500 C2 C3 1.385(2) C2 H2 0.9500 C3 C4 1.386(2) C3 H3 0.9500 C4 C5 1.382(2) C4 H4 0.9500 C5 C6 1.3883(19) C5 H5 0.9500 C6 C7 1.4781(19) C7 C8 1.529(2) C9 C10 1.3796(19) C9 C14 1.3890(18) C10 C11 1.385(2) C10 H10 0.9500 C11 C12 1.382(2) C11 H11 0.9500 C12 C13 1.378(3) C12 H12 0.9500 C13 C14 1.381(2) C13 H13 0.9500 C14 H14 0.9500 C15 C16 1.497(3) C15 C17 1.507(2) C15 H15 1.0000 C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 0.9800 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _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 C10 H10 O1 1_455 0.95 2.32 3.2140(18) 157 yes C13 H13 O2 2_645 0.95 2.48 3.2895(18) 143 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 C6 C1 C2 C3 -0.2(2) C1 C2 C3 C4 0.2(3) C2 C3 C4 C5 0.1(3) C3 C4 C5 C6 -0.4(2) C4 C5 C6 C1 0.4(2) C4 C5 C6 C7 -179.31(14) C2 C1 C6 C5 -0.1(2) C2 C1 C6 C7 179.61(14) C5 C6 C7 O1 -174.46(15) C1 C6 C7 O1 5.9(2) C5 C6 C7 C8 12.5(2) C1 C6 C7 C8 -167.15(13) C9 N1 C8 O2 -171.72(15) C15 N1 C8 O2 -3.3(2) C9 N1 C8 C7 12.2(2) C15 N1 C8 C7 -179.43(13) O1 C7 C8 O2 -112.09(19) C6 C7 C8 O2 61.20(19) O1 C7 C8 N1 64.3(2) C6 C7 C8 N1 -122.42(15) C8 N1 C9 C10 80.08(17) C15 N1 C9 C10 -88.16(15) C8 N1 C9 C14 -101.03(16) C15 N1 C9 C14 90.73(16) C14 C9 C10 C11 -0.3(2) N1 C9 C10 C11 178.59(12) C9 C10 C11 C12 0.1(2) C10 C11 C12 C13 0.6(2) C11 C12 C13 C14 -1.1(2) C12 C13 C14 C9 0.9(2) C10 C9 C14 C13 -0.2(2) N1 C9 C14 C13 -179.05(12) C8 N1 C15 C16 -91.50(19) C9 N1 C15 C16 77.08(19) C8 N1 C15 C17 142.45(15) C9 N1 C15 C17 -48.97(18) _cod_database_fobs_code 2242675