#------------------------------------------------------------------------------ #$Date: 2026-08-29 15:26:25 +0200 (Sat, 29 Aug 2026) $ #$Revision: 306769 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023545.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_2023545 loop_ _publ_author_name 'Naeem, Marilyn' 'Chadeayne, Andrew R.' 'Golen, James A.' 'Manke, David R.' _publ_section_title ; Syntheses and structures of two norpsilocin derivatives: N-ethyl-4-hydroxytryptamine (4-HO-NET) and 4-hydroxy-N-propyltryptamine (4-HO-NPT) ; _journal_coeditor_code HB8250 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 1082 _journal_page_last 1086 _journal_paper_doi 10.1107/S2056989026008571 _journal_volume 82 _journal_year 2026 _chemical_formula_iupac 'C12 H16 N2 O' _chemical_formula_moiety 'C12 H16 N2 O' _chemical_formula_sum 'C12 H16 N2 O' _chemical_formula_weight 204.27 _chemical_name_common ; N-Ethyl-4-hydroxytryptamine ; _chemical_name_systematic ; 3-[2-(Ethylamino)ethyl]-1H-indol-4-ol ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _cell_angle_alpha 90 _cell_angle_beta 100.132(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.3887(5) _cell_length_b 9.0776(5) _cell_length_c 14.5657(9) _cell_measurement_reflns_used 9957 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 26.31 _cell_measurement_theta_min 2.66 _cell_volume 1091.87(11) _computing_cell_refinement ; SAINT (Bruker, 2021) ; _computing_data_collection ; APEX3 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2021) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 300.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_unetI/netI 0.0132 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 23801 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.393 _diffrn_reflns_theta_min 2.656 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.7043 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.243 _exptl_crystal_description block _exptl_crystal_F_000 440 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.245 _refine_diff_density_min -0.132 _refine_ls_extinction_coef 0.007(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 150 _refine_ls_number_reflns 2243 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0470 _refine_ls_R_factor_gt 0.0403 _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^)+(0.0518P)^2^+0.3161P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1053 _refine_ls_wR_factor_ref 0.1118 _reflns_number_gt 1953 _reflns_number_total 2243 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8250.cif _cod_data_source_block 4-HO-NET _cod_database_code 2023545 _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 0.979 _shelx_estimated_absorpt_t_max 0.984 _shelx_hkl_file ; -2 0 0 9941.91 161.98 2 0 0 9999.00 161.98 -3 0 0 438.46 7.60 3 0 0 429.86 7.60 3 0 0 438.26 7.30 3 0 0 426.26 7.30 -3 0 0 438.36 7.30 3 0 0 429.66 7.20 -4 0 0 43.70 1.40 -4 0 0 43.10 1.40 4 0 0 41.40 1.40 4 0 0 40.80 1.40 -4 0 0 42.80 1.40 4 0 0 42.60 1.40 5 0 0 115.89 3.10 -5 0 0 120.59 2.80 5 0 0 119.69 3.30 5 0 0 119.89 2.80 5 0 0 118.49 2.70 -5 0 0 121.89 2.80 -5 0 0 121.99 2.70 -6 0 0 84.69 2.30 6 0 0 85.99 2.40 6 0 0 86.29 3.00 6 0 0 84.19 2.40 -6 0 0 85.49 2.40 6 0 0 82.69 2.40 -6 0 0 85.19 2.40 7 0 0 96.69 2.70 7 0 0 99.49 2.80 -7 0 0 96.99 2.80 -7 0 0 100.99 2.80 7 0 0 96.69 2.80 -7 0 0 97.69 2.80 8 0 0 10.50 1.60 8 0 0 7.90 1.30 -8 0 0 7.80 1.00 -8 0 0 7.10 1.00 8 0 0 6.20 1.00 -8 0 0 9.30 1.40 -9 0 0 85.09 2.90 9 0 0 86.99 3.00 9 0 0 86.69 3.20 -9 0 0 87.29 3.00 9 0 0 90.79 3.80 -9 0 0 88.19 3.00 9 0 0 102.99 3.90 -10 0 0 27.40 2.10 -10 0 0 24.30 1.90 10 0 0 26.10 2.70 10 0 0 25.00 2.00 -1 -1 0 2350.16 45.10 -1 1 0 2563.34 42.30 -1 1 0 2571.64 42.40 1 1 0 2635.64 45.70 -2 -1 0 2102.99 42.80 2 -1 0 2184.88 39.80 2 1 0 2164.58 43.30 -2 1 0 2196.38 39.90 3 -1 0 579.74 9.50 -3 -1 0 589.34 10.00 -3 -1 0 586.34 9.70 3 -1 0 589.04 9.50 3 -1 0 588.64 9.50 -3 -1 0 581.74 9.70 3 1 0 581.84 10.20 -3 1 0 595.24 9.50 3 1 0 579.94 9.70 -3 1 0 588.64 9.60 3 1 0 574.14 9.70 -3 1 0 581.04 9.50 3 1 0 582.64 9.70 -4 -1 0 63.59 1.80 -4 -1 0 61.09 1.80 4 -1 0 64.69 1.70 -4 -1 0 61.99 1.80 4 -1 0 61.49 1.60 4 -1 0 63.59 1.70 4 1 0 60.69 1.80 -4 1 0 64.09 1.60 -4 1 0 64.09 1.70 4 1 0 63.99 1.80 -4 1 0 63.69 1.70 -5 -1 0 101.79 2.60 5 -1 0 99.89 2.30 5 -1 0 99.29 2.40 5 -1 0 94.59 2.40 -5 -1 0 102.09 2.50 -5 -1 0 101.99 2.60 5 1 0 99.39 3.20 -5 1 0 97.59 2.40 -5 1 0 102.59 2.40 5 1 0 96.29 2.50 -5 1 0 104.79 2.40 5 1 0 102.39 2.60 5 1 0 98.39 2.50 6 -1 0 8.60 1.10 6 -1 0 8.90 1.10 -6 -1 0 5.70 0.80 -6 -1 0 10.20 1.20 -6 -1 0 8.00 1.00 6 -1 0 7.50 1.20 6 -1 0 9.00 1.00 -6 1 0 8.50 0.90 6 1 0 9.30 1.40 -6 1 0 5.90 0.80 6 1 0 10.00 1.20 -6 1 0 6.80 0.90 6 1 0 6.10 0.90 6 1 0 8.40 1.00 -7 -1 0 19.90 1.80 -7 -1 0 20.00 1.50 7 -1 0 21.40 1.40 7 -1 0 20.10 1.40 -7 -1 0 21.20 1.40 7 1 0 23.60 1.60 -7 1 0 21.30 1.40 -7 1 0 21.60 1.40 7 1 0 23.00 1.60 7 1 0 21.30 1.60 -8 -1 0 18.00 1.60 -8 -1 0 17.10 1.60 -8 -1 0 16.20 1.50 8 -1 0 17.30 1.50 -8 1 0 16.80 1.40 8 1 0 18.50 1.60 -8 1 0 17.50 1.40 8 1 0 15.00 1.50 -8 1 0 17.30 1.50 9 -1 0 1.70 0.90 9 -1 0 1.00 1.00 -9 -1 0 1.30 0.90 -9 -1 0 1.90 0.90 9 -1 0 2.00 0.90 -9 -1 0 0.40 0.90 -9 1 0 1.50 0.90 9 1 0 2.10 1.20 -9 1 0 0.10 0.80 9 1 0 0.70 1.40 9 1 0 0.30 1.10 -9 1 0 -0.20 0.90 9 1 0 1.30 1.00 -10 -1 0 4.30 1.20 10 -1 0 5.80 1.60 -10 -1 0 4.40 1.10 -10 -1 0 4.40 1.10 10 -1 0 5.00 1.20 10 1 0 3.90 2.60 -10 1 0 6.00 1.30 -10 1 0 6.70 1.50 -10 1 0 4.50 1.00 10 1 0 3.50 1.70 0 -2 0 2642.84 49.20 0 2 0 2861.61 49.10 -1 -2 0 2.10 0.40 -1 -2 0 1.70 0.50 -1 -2 0 2.10 0.50 1 -2 0 2.50 0.30 1 -2 0 1.90 0.30 1 2 0 2.50 0.50 -1 2 0 2.20 0.30 -1 2 0 1.80 0.30 1 2 0 1.70 0.40 1 2 0 1.30 0.50 -1 2 0 2.10 0.30 -2 -2 0 6695.73 115.89 2 2 0 6590.54 115.49 -2 2 0 6624.34 108.89 -2 2 0 6658.13 108.79 -3 -2 0 37.80 1.40 3 -2 0 38.30 1.10 3 -2 0 38.30 1.10 -3 -2 0 39.10 1.40 -3 -2 0 41.20 1.40 3 2 0 38.90 1.40 -3 2 0 39.80 1.10 3 2 0 40.30 2.00 3 2 0 37.60 1.40 -3 2 0 37.00 1.20 3 2 0 39.20 1.30 -4 -2 0 964.50 16.10 4 -2 0 976.40 15.70 -4 -2 0 979.80 16.00 -4 -2 0 985.30 16.10 4 -2 0 975.20 15.70 4 -2 0 989.60 15.70 4 2 0 975.80 16.90 -4 2 0 988.40 15.70 4 2 0 967.10 16.10 4 2 0 974.10 16.10 4 2 0 964.70 16.00 -4 2 0 987.00 15.70 -4 2 0 986.40 15.70 -5 -2 0 110.39 2.80 5 -2 0 115.39 2.60 -5 -2 0 117.69 2.90 5 -2 0 112.29 2.50 5 -2 0 109.79 2.60 -5 -2 0 112.19 2.90 5 2 0 112.49 2.90 -5 2 0 112.59 2.50 -5 2 0 112.89 2.60 5 2 0 112.09 2.90 5 2 0 110.69 3.60 5 2 0 116.09 2.80 -5 2 0 114.19 2.60 -6 -2 0 16.10 1.30 -6 -2 0 17.40 1.40 6 -2 0 15.90 1.20 6 -2 0 15.70 1.10 -6 -2 0 16.80 1.40 6 -2 0 16.40 1.10 6 2 0 16.70 1.40 -6 2 0 16.60 1.10 6 2 0 17.00 2.30 -6 2 0 16.80 1.10 -6 2 0 16.50 1.10 6 2 0 16.80 1.30 6 2 0 17.90 1.40 7 -2 0 6.40 1.00 7 -2 0 6.00 0.90 7 -2 0 4.10 0.70 -7 -2 0 6.20 1.20 -7 -2 0 7.70 1.20 -7 -2 0 5.80 1.00 -7 2 0 6.70 1.00 7 2 0 4.80 1.50 -7 2 0 4.80 0.80 -7 2 0 5.30 0.90 7 2 0 5.60 1.10 7 2 0 6.80 1.10 -8 -2 0 40.40 2.10 8 -2 0 45.90 2.00 -8 -2 0 43.00 2.10 -8 -2 0 42.50 2.30 -8 2 0 39.00 1.80 8 2 0 43.70 2.20 -8 2 0 40.20 1.90 -8 2 0 43.60 1.90 8 2 0 42.00 2.20 -9 -2 0 -0.30 0.80 -9 -2 0 0.70 0.90 9 -2 0 0.90 0.80 9 -2 0 -0.70 0.80 -9 -2 0 0.10 1.00 9 -2 0 3.00 1.00 -9 2 0 -1.40 0.70 9 2 0 -0.10 1.10 9 2 0 2.60 1.80 -9 2 0 0.50 0.70 -9 2 0 -0.10 0.80 9 2 0 0.00 1.30 9 2 0 0.40 1.30 -10 -2 0 4.80 1.30 -10 -2 0 0.70 0.90 10 -2 0 1.60 0.90 10 -2 0 3.60 1.10 -10 -2 0 -0.10 0.90 -10 2 0 0.90 0.80 10 2 0 0.10 1.20 -10 2 0 1.20 0.90 -10 2 0 0.80 0.90 0 -3 0 0.10 0.40 0 -3 0 0.10 0.40 0 3 0 -0.50 0.40 0 3 0 -0.10 0.40 0 3 0 0.70 0.40 -1 -3 0 36.70 1.20 1 -3 0 39.50 1.00 -1 -3 0 37.40 1.20 1 -3 0 38.80 1.00 1 -3 0 38.80 1.00 -1 -3 0 38.80 1.20 -1 3 0 38.00 1.00 -1 3 0 36.80 1.00 1 3 0 36.50 1.20 1 3 0 34.40 1.40 -1 3 0 38.10 1.00 2 -3 0 49.60 1.20 -2 -3 0 49.60 1.50 2 -3 0 49.20 1.10 -2 -3 0 51.19 1.60 -2 -3 0 50.29 1.50 -2 3 0 49.20 1.20 2 3 0 50.29 1.50 2 3 0 49.60 2.10 -2 3 0 49.10 1.20 2 3 0 50.79 1.60 2 3 0 49.70 1.50 -2 3 0 48.80 1.10 -3 -3 0 322.67 5.90 3 -3 0 323.37 5.40 3 -3 0 325.57 5.40 3 -3 0 329.07 5.60 -3 -3 0 316.57 5.90 3 -3 0 315.67 5.40 3 3 0 316.47 5.90 3 3 0 321.17 6.90 3 3 0 326.47 6.00 -3 3 0 330.17 5.50 -3 3 0 328.57 5.50 3 3 0 321.17 5.90 4 -3 0 713.03 11.70 4 -3 0 734.73 11.80 -4 -3 0 712.13 12.40 4 -3 0 718.23 11.70 -4 -3 0 724.03 12.30 -4 -3 0 731.23 12.40 4 -3 0 745.53 11.80 4 3 0 720.83 12.30 4 3 0 716.83 12.40 -4 3 0 733.03 11.80 -4 3 0 728.13 11.80 4 3 0 719.43 12.40 4 3 0 744.03 13.40 -5 -3 0 93.19 2.70 5 -3 0 92.49 2.10 5 -3 0 92.89 2.20 -5 -3 0 92.99 2.60 -5 -3 0 91.79 2.70 5 -3 0 92.19 2.10 5 3 0 90.49 2.70 5 3 0 90.69 3.60 5 3 0 92.99 2.70 -5 3 0 97.29 2.20 5 3 0 90.39 2.60 -5 3 0 94.69 2.20 6 -3 0 105.89 2.60 6 -3 0 105.69 2.50 -6 -3 0 101.89 3.00 -6 -3 0 103.79 3.00 -6 -3 0 104.19 3.00 -6 3 0 102.59 2.50 -6 3 0 103.69 2.50 6 3 0 103.09 4.10 6 3 0 102.79 2.90 6 3 0 95.59 3.00 6 3 0 106.79 3.00 7 -3 0 -0.40 0.60 -7 -3 0 -0.40 0.70 -7 -3 0 -0.90 0.80 7 -3 0 0.20 0.70 -7 -3 0 -0.30 0.80 7 3 0 1.90 1.50 7 3 0 -0.30 0.80 -7 3 0 -1.50 0.60 7 3 0 0.40 1.00 -7 3 0 -0.90 0.70 7 3 0 -0.30 0.90 -8 -3 0 -0.50 1.00 8 -3 0 -1.10 0.70 8 -3 0 -0.20 0.70 -8 -3 0 -0.40 0.90 -8 -3 0 -0.10 0.70 8 3 0 -0.90 1.50 -8 3 0 -1.30 0.70 -8 3 0 -0.60 0.60 8 3 0 0.10 1.00 8 3 0 -0.30 1.00 9 -3 0 1.10 0.80 9 -3 0 1.40 0.90 -9 -3 0 1.30 0.90 -9 -3 0 1.70 1.30 -9 -3 0 2.80 1.10 9 3 0 2.80 1.20 -9 3 0 1.20 0.80 9 3 0 2.00 1.20 -9 3 0 1.10 0.80 9 3 0 0.30 1.10 0 -4 0 179.28 3.40 0 -4 0 173.18 3.30 0 4 0 171.28 3.30 0 4 0 173.68 3.30 0 4 0 180.68 3.40 -1 -4 0 178.58 3.50 -1 -4 0 173.18 3.50 -1 -4 0 176.28 3.50 1 -4 0 174.08 3.20 1 -4 0 178.78 3.30 1 -4 0 181.08 3.30 1 4 0 182.28 3.50 -1 4 0 179.88 3.30 -1 4 0 177.88 3.30 1 4 0 180.88 3.50 -1 4 0 176.08 3.20 1 4 0 174.38 3.50 -2 -4 0 0.50 0.50 2 -4 0 0.70 0.40 -2 -4 0 0.60 0.50 2 -4 0 0.60 0.40 -2 -4 0 0.50 0.60 2 -4 0 0.60 0.40 2 4 0 -0.10 0.60 2 4 0 2.00 1.00 -2 4 0 1.90 0.40 2 4 0 0.10 0.50 -2 4 0 1.10 0.40 -2 4 0 0.80 0.40 2 4 0 0.70 0.60 -3 -4 0 561.94 9.90 -3 -4 0 583.24 10.40 3 -4 0 565.74 9.30 3 -4 0 564.84 9.30 3 -4 0 574.44 9.30 3 4 0 565.34 9.90 3 4 0 582.74 11.10 -3 4 0 563.14 9.30 3 4 0 577.74 9.90 -3 4 0 568.64 9.30 3 4 0 575.24 10.00 4 -4 0 607.64 10.10 4 -4 0 610.34 10.00 -4 -4 0 619.54 10.70 4 -4 0 624.34 10.10 4 -4 0 613.64 10.50 -4 -4 0 625.74 10.80 -4 -4 0 621.94 10.80 4 4 0 614.14 10.80 -4 4 0 631.04 10.10 -4 4 0 610.14 10.10 4 4 0 616.44 12.00 4 4 0 611.74 10.70 4 4 0 605.04 10.80 5 -4 0 142.29 2.90 -5 -4 0 132.89 3.40 -5 -4 0 132.39 3.50 5 -4 0 137.69 2.80 -5 -4 0 133.49 3.50 5 -4 0 137.29 2.80 5 4 0 137.69 3.40 5 4 0 135.49 3.50 5 4 0 139.19 4.60 -5 4 0 143.39 2.90 5 4 0 138.79 3.60 -5 4 0 140.69 2.90 -6 -4 0 274.37 6.00 -6 -4 0 279.67 5.90 6 -4 0 275.47 5.10 6 -4 0 279.97 5.50 -6 -4 0 275.07 5.90 6 -4 0 276.67 5.10 6 -4 0 278.37 5.10 -6 4 0 275.57 5.20 6 4 0 277.07 5.80 6 4 0 284.57 6.00 6 4 0 271.97 7.30 6 4 0 267.47 5.90 -6 4 0 275.27 5.20 7 -4 0 0.90 0.70 7 -4 0 0.30 0.60 -7 -4 0 2.10 1.10 7 -4 0 -0.30 0.40 7 -4 0 2.90 0.70 -7 -4 0 1.40 1.10 -7 -4 0 1.20 1.00 7 4 0 0.70 1.00 -7 4 0 1.00 0.60 7 4 0 -2.00 1.60 7 4 0 0.50 0.90 7 4 0 0.00 0.90 -7 4 0 -0.10 0.60 8 -4 0 0.60 0.70 8 -4 0 0.70 0.70 -8 -4 0 1.50 1.10 -8 -4 0 -0.30 1.10 8 -4 0 0.30 0.70 -8 -4 0 1.20 1.00 8 -4 0 0.40 0.70 8 4 0 -0.30 0.90 8 4 0 0.40 1.00 8 4 0 0.30 1.20 -8 4 0 0.00 0.70 -8 4 0 0.20 0.80 9 -4 0 1.60 0.80 -9 -4 0 1.70 1.10 -9 -4 0 2.40 1.40 9 -4 0 2.80 0.80 -9 -4 0 6.70 1.60 9 -4 0 3.10 0.80 9 -4 0 1.50 0.90 -9 4 0 1.90 0.80 9 4 0 -0.10 1.90 9 4 0 2.80 1.20 9 4 0 3.80 1.30 -9 4 0 3.40 0.80 0 -5 0 -0.10 0.50 0 -5 0 -0.80 0.40 0 5 0 -0.60 0.50 0 5 0 0.00 0.50 -1 -5 0 51.09 1.60 -1 -5 0 48.40 1.60 -1 -5 0 47.90 1.60 1 -5 0 47.70 1.40 1 -5 0 49.70 1.40 1 -5 0 48.50 1.40 -1 5 0 51.29 1.40 1 5 0 47.60 2.50 1 5 0 46.40 1.60 -1 5 0 51.29 1.40 1 5 0 47.60 1.60 1 5 0 46.70 1.50 -1 5 0 49.60 1.40 2 -5 0 8.30 0.70 -2 -5 0 8.10 0.80 2 -5 0 7.90 0.70 -2 -5 0 8.90 0.90 -2 -5 0 7.20 0.80 2 -5 0 8.10 0.70 -2 5 0 7.70 0.70 2 5 0 6.30 1.10 2 5 0 7.70 1.50 2 5 0 9.70 1.00 2 5 0 6.20 0.80 -2 5 0 8.10 0.70 -2 5 0 7.60 0.70 3 -5 0 6.20 0.90 3 -5 0 6.10 0.60 -3 -5 0 4.80 0.90 -3 -5 0 6.50 1.00 -3 -5 0 4.50 1.50 3 5 0 6.50 0.90 3 5 0 5.20 0.80 3 5 0 5.30 1.20 3 5 0 5.10 0.90 -3 5 0 5.70 0.60 -4 -5 0 52.99 2.00 4 -5 0 53.99 1.50 4 -5 0 53.19 1.40 -4 -5 0 52.79 2.10 -4 -5 0 53.59 2.00 4 -5 0 51.49 1.40 -4 5 0 53.89 1.40 4 5 0 52.89 2.00 4 5 0 50.49 2.00 4 5 0 55.09 2.10 -4 5 0 50.59 1.40 4 5 0 55.89 3.50 5 -5 0 7.30 0.70 5 -5 0 7.10 0.70 -5 -5 0 7.40 1.30 -5 -5 0 6.00 1.10 -5 -5 0 6.00 1.10 5 -5 0 6.00 0.70 5 5 0 6.70 1.20 -5 5 0 6.90 0.70 -5 5 0 7.80 0.70 5 5 0 7.60 1.20 5 5 0 6.20 1.10 6 -5 0 112.29 2.60 -6 -5 0 110.19 3.50 -6 -5 0 108.29 3.30 6 -5 0 110.69 2.50 6 -5 0 110.79 2.50 6 5 0 112.39 4.90 -6 5 0 110.59 2.60 -6 5 0 109.29 2.50 6 5 0 113.89 3.50 6 5 0 116.79 3.70 7 -5 0 1.30 0.60 7 -5 0 2.30 0.70 -7 -5 0 1.80 1.10 -7 -5 0 0.70 1.00 7 -5 0 1.70 0.70 7 5 0 0.20 0.80 7 5 0 2.30 1.10 -7 5 0 3.60 0.70 -7 5 0 2.80 0.70 7 5 0 2.70 1.20 -8 -5 0 71.19 2.90 -8 -5 0 74.79 3.10 8 -5 0 71.89 2.10 8 -5 0 69.89 2.10 -8 -5 0 71.59 3.10 -8 5 0 68.39 2.10 8 5 0 71.49 3.00 8 5 0 71.49 3.20 8 5 0 67.99 3.00 -8 5 0 73.79 2.20 8 5 0 85.19 5.20 -9 -5 0 -0.40 1.30 -9 -5 0 0.90 1.10 9 -5 0 -0.50 0.60 -9 -5 0 -1.10 1.00 9 -5 0 0.90 0.80 9 -5 0 -0.60 0.60 9 5 0 -0.80 1.10 9 5 0 -1.40 2.20 9 5 0 2.30 1.30 -9 5 0 -0.70 0.60 -9 5 0 0.40 0.60 0 -6 0 4.20 0.60 0 -6 0 5.50 0.80 0 6 0 5.80 0.80 0 6 0 4.90 0.70 0 6 0 4.60 1.10 0 6 0 5.00 0.70 1 -6 0 9.40 0.80 1 -6 0 8.40 0.80 1 -6 0 8.10 0.70 -1 -6 0 7.10 0.80 -1 -6 0 8.40 1.00 -1 -6 0 8.40 0.90 1 6 0 7.50 0.80 -1 6 0 8.20 0.80 -1 6 0 7.60 0.80 -1 6 0 7.60 0.70 1 6 0 5.70 1.20 1 6 0 7.60 0.80 1 6 0 9.20 1.00 -2 -6 0 -0.80 0.60 2 -6 0 0.10 0.40 2 -6 0 0.90 0.50 -2 -6 0 0.00 0.60 -2 -6 0 -0.50 0.50 2 -6 0 0.10 0.40 -2 6 0 -0.30 0.50 -2 6 0 0.00 0.40 2 6 0 -0.90 0.60 2 6 0 -0.10 0.70 -2 6 0 -0.80 0.40 -3 -6 0 8.00 1.70 -3 -6 0 7.70 1.00 3 -6 0 8.20 0.70 3 -6 0 7.30 0.80 3 -6 0 8.50 0.90 -3 -6 0 6.70 1.00 3 6 0 7.60 1.00 3 6 0 5.50 1.70 3 6 0 8.00 1.10 -3 6 0 7.20 0.80 3 6 0 7.40 1.00 -3 6 0 7.90 0.70 -3 6 0 7.60 0.80 -4 -6 0 7.00 1.20 -4 -6 0 6.30 1.10 4 -6 0 6.10 0.70 -4 -6 0 6.50 1.10 4 -6 0 6.20 0.60 4 -6 0 6.20 0.70 -4 6 0 7.20 0.70 4 6 0 5.10 1.00 4 6 0 2.80 1.50 4 6 0 3.90 1.00 -4 6 0 8.40 0.70 4 6 0 4.00 1.00 5 -6 0 9.10 0.80 -5 -6 0 8.50 1.20 -5 -6 0 10.00 1.40 5 -6 0 10.10 0.90 5 -6 0 9.00 0.90 -5 -6 0 10.80 1.40 5 6 0 7.40 1.30 5 6 0 10.00 1.40 5 6 0 8.60 1.30 -5 6 0 9.70 0.90 5 6 0 6.90 1.60 -5 6 0 9.30 0.90 -6 -6 0 30.70 2.10 -6 -6 0 32.10 2.10 6 -6 0 30.90 1.50 6 -6 0 30.10 1.20 -6 -6 0 28.50 1.90 6 6 0 29.10 2.10 -6 6 0 28.20 1.20 -6 6 0 28.70 1.20 6 6 0 29.80 2.10 -7 -6 0 21.80 2.20 -7 -6 0 16.80 1.70 -7 -6 0 10.80 1.40 7 -6 0 16.50 1.10 7 -6 0 15.20 1.00 7 -6 0 16.00 1.10 -7 6 0 15.10 1.10 7 6 0 12.20 1.30 7 6 0 21.50 2.00 -7 6 0 14.30 1.00 7 6 0 19.00 2.10 8 -6 0 2.30 0.70 8 -6 0 3.80 0.70 -8 -6 0 1.80 1.20 -8 -6 0 2.50 1.50 -8 -6 0 2.70 1.20 8 -6 0 2.60 0.70 -8 6 0 3.00 0.70 -8 6 0 3.80 0.80 8 6 0 2.20 2.20 8 6 0 3.80 1.40 8 6 0 0.30 1.00 8 6 0 5.30 1.40 0 -7 0 -0.20 0.50 0 -7 0 0.80 0.60 0 7 0 -0.50 0.60 0 7 0 -0.20 0.90 0 7 0 -0.70 0.60 0 7 0 0.00 0.60 1 -7 0 33.20 1.40 -1 -7 0 35.90 1.60 -1 -7 0 32.60 1.60 1 -7 0 34.70 1.40 -1 -7 0 33.80 1.50 1 -7 0 32.50 1.30 1 7 0 33.00 1.60 1 7 0 33.90 1.60 -1 7 0 34.40 1.40 1 7 0 31.70 2.50 -1 7 0 33.80 1.30 -1 7 0 35.30 2.20 1 7 0 32.50 1.50 -2 -7 0 84.79 2.50 2 -7 0 83.19 2.10 -2 -7 0 84.29 2.50 -2 -7 0 84.79 2.60 2 -7 0 83.79 2.10 2 -7 0 80.39 2.10 2 7 0 85.59 2.60 -2 7 0 84.09 3.00 -2 7 0 85.09 2.20 2 7 0 87.99 2.60 2 7 0 85.79 3.80 -2 7 0 81.69 2.10 -2 7 0 79.29 2.10 2 7 0 90.29 3.90 -3 -7 0 13.80 1.60 3 -7 0 11.30 0.90 3 -7 0 13.40 0.90 -3 -7 0 13.70 1.40 3 -7 0 12.80 0.90 3 7 0 13.60 1.30 -3 7 0 13.30 0.90 3 7 0 9.80 2.10 -3 7 0 12.40 0.90 -3 7 0 13.00 1.00 3 7 0 12.80 1.40 3 7 0 10.80 1.80 -4 -7 0 2.00 0.90 -4 -7 0 0.20 0.90 4 -7 0 0.80 0.50 4 -7 0 1.30 0.50 4 -7 0 2.60 0.60 4 7 0 2.00 1.00 4 7 0 1.80 0.90 4 7 0 -0.30 0.90 -4 7 0 2.40 0.60 -4 7 0 3.00 0.60 5 -7 0 -0.40 0.50 5 -7 0 -0.20 0.50 5 -7 0 -0.20 0.50 -5 -7 0 -0.30 0.90 5 -7 0 -0.10 0.40 -5 -7 0 -2.40 1.50 -5 -7 0 0.20 0.90 5 7 0 0.10 1.00 5 7 0 0.00 0.90 5 7 0 -1.70 0.90 -5 7 0 -0.20 0.50 -6 -7 0 0.00 1.00 -6 -7 0 1.10 1.10 -6 -7 0 2.70 1.10 6 -7 0 0.00 0.50 6 -7 0 1.20 0.50 -6 7 0 0.60 0.50 6 7 0 -0.80 1.90 6 7 0 -0.70 1.00 -6 7 0 1.20 0.50 6 7 0 1.10 1.10 6 7 0 -0.60 1.10 7 -7 0 6.70 0.70 7 -7 0 7.10 0.70 -7 -7 0 7.10 1.40 -7 -7 0 5.30 1.40 -7 -7 0 8.80 1.70 7 7 0 8.30 1.70 -7 7 0 7.60 0.80 7 7 0 6.10 1.40 -7 7 0 7.50 1.20 7 7 0 9.70 1.80 -8 -7 0 3.50 1.60 8 -7 0 3.70 0.60 -8 -7 0 3.70 1.40 -8 7 0 4.00 0.70 8 7 0 0.60 2.30 8 7 0 5.80 1.40 0 -8 0 3.10 0.80 0 -8 0 3.80 0.90 0 8 0 2.60 0.90 0 8 0 3.30 0.80 0 8 0 2.00 0.80 -1 -8 0 18.70 1.50 1 -8 0 20.30 1.30 1 -8 0 24.00 1.30 -1 -8 0 20.10 1.50 -1 -8 0 24.10 1.50 1 -8 0 20.80 1.30 1 8 0 22.30 1.50 1 8 0 24.00 2.70 1 8 0 21.80 1.50 -1 8 0 22.30 1.30 -1 8 0 21.20 1.40 -1 8 0 21.70 1.30 -1 8 0 19.70 2.30 -2 -8 0 34.10 1.80 2 -8 0 29.20 1.40 -2 -8 0 31.80 1.80 -2 -8 0 30.10 1.80 2 -8 0 29.50 1.40 -2 8 0 33.30 1.40 -2 8 0 29.80 2.30 -2 8 0 33.20 1.50 2 8 0 33.90 1.80 2 8 0 27.80 2.80 2 8 0 34.90 1.90 -2 8 0 32.50 1.40 2 8 0 27.60 2.90 3 -8 0 18.80 1.20 -3 -8 0 17.20 1.60 -3 -8 0 17.00 1.50 3 -8 0 15.40 1.10 3 -8 0 17.70 1.10 3 8 0 17.90 1.70 3 8 0 14.90 2.10 -3 8 0 17.00 1.10 -3 8 0 16.80 1.10 -3 8 0 16.00 1.80 3 8 0 18.00 1.70 3 8 0 14.30 1.60 4 -8 0 0.10 0.50 -4 -8 0 1.60 1.00 4 -8 0 -0.70 0.60 -4 -8 0 0.10 0.90 4 -8 0 0.60 0.50 4 8 0 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2 -10 16.80 1.30 -2 2 10 17.00 1.40 -2 2 10 17.20 1.40 2 2 -10 17.10 1.20 2 2 -10 15.50 1.20 2 2 -10 17.80 1.20 -2 2 10 16.70 1.40 -1 -2 10 1.20 0.60 1 -2 -10 0.90 0.70 1 -2 -10 0.10 0.70 1 -2 -10 0.60 0.80 -1 -2 10 0.40 0.50 1 -2 -10 1.10 1.10 1 2 -10 0.70 0.70 1 2 -10 0.10 0.90 -1 2 10 0.20 0.90 -1 2 10 1.30 0.70 -1 2 10 1.10 0.70 -1 2 10 0.00 0.60 1 2 -10 0.90 0.60 1 2 -10 1.10 0.60 1 2 -10 1.70 0.60 0 -2 10 80.39 2.20 0 -2 -10 83.09 2.50 0 -2 -10 82.89 2.40 0 -2 10 81.29 2.20 0 -2 -10 80.79 3.40 0 -2 -10 80.89 2.50 0 2 -10 82.19 3.40 0 2 10 79.79 3.30 0 2 -10 76.99 2.10 0 2 -10 76.09 2.10 0 2 10 77.49 2.40 0 2 10 79.19 2.40 0 2 10 78.69 2.70 0 2 -10 77.39 2.10 0 2 -10 80.89 2.20 -1 -2 -10 10.50 1.60 -1 -2 -10 11.30 1.20 1 -2 10 10.70 0.90 -1 -2 -10 9.70 1.10 -1 -2 -10 8.40 0.90 1 2 10 6.90 1.30 -1 2 -10 10.20 0.90 -1 2 -10 10.40 0.90 1 2 10 12.00 1.20 -1 2 -10 8.80 0.90 -1 2 -10 8.70 1.40 1 2 10 11.00 1.20 1 2 10 12.10 1.30 -2 -2 -10 59.29 2.20 2 -2 10 59.69 1.70 -2 -2 -10 60.39 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3 -10 -0.30 1.00 7 3 -10 0.10 1.10 -6 -3 10 9.60 1.30 -6 -3 10 8.60 1.50 6 -3 -10 8.30 1.30 -6 -3 10 8.60 1.40 6 -3 -10 7.80 1.20 6 -3 -10 7.90 1.30 6 3 -10 7.40 1.30 6 3 -10 8.10 1.30 -6 3 10 8.10 1.20 -6 3 10 9.90 1.30 6 3 -10 9.10 1.30 5 -3 -10 28.80 1.90 5 -3 -10 32.20 2.00 5 -3 -10 30.50 1.90 5 -3 -10 30.20 2.10 -5 -3 10 29.40 1.80 -5 -3 10 29.40 1.90 5 -3 -10 27.50 1.80 -5 3 10 33.60 1.90 5 3 -10 22.50 2.60 5 3 -10 29.70 1.90 -5 3 10 30.60 1.90 5 3 -10 27.90 1.80 4 -3 -10 87.29 2.80 -4 -3 10 84.09 2.80 4 -3 -10 83.29 2.80 -4 -3 10 84.99 2.70 4 -3 -10 92.69 3.30 4 -3 -10 85.19 2.80 4 -3 -10 85.79 2.80 4 3 -10 86.39 2.70 -4 3 10 84.49 2.80 4 3 -10 83.19 2.70 3 -3 -10 1.90 0.90 3 -3 -10 3.20 0.80 -3 -3 10 2.30 0.60 -3 -3 10 2.30 0.80 3 -3 -10 2.60 0.90 3 3 -10 2.10 0.90 3 3 -10 2.80 0.80 -3 3 10 2.90 0.90 3 3 -10 2.60 0.80 -3 3 10 2.80 1.00 -3 3 10 1.40 0.80 2 -3 -10 9.30 1.20 2 -3 -10 12.00 1.30 2 -3 -10 9.00 1.20 -2 -3 10 10.70 1.10 -2 3 10 9.60 1.10 -2 3 10 9.60 1.80 -2 3 10 10.00 1.40 2 3 -10 11.20 1.00 2 3 -10 10.80 1.70 -2 3 10 11.20 1.30 2 3 -10 10.80 1.10 2 3 -10 10.40 1.00 1 -3 -10 143.49 3.50 1 -3 -10 145.79 4.50 -1 -3 10 149.88 3.30 -1 -3 10 140.99 3.20 1 -3 -10 145.19 3.60 1 -3 -10 144.49 3.60 -1 3 10 140.99 4.40 1 3 -10 144.59 3.20 -1 3 10 142.59 3.60 -1 3 10 143.99 3.60 1 3 -10 142.09 3.20 1 3 -10 143.29 4.70 1 3 -10 141.39 3.20 0 -3 -10 41.70 1.90 0 -3 -10 40.40 1.90 0 -3 -10 39.40 2.80 0 -3 10 42.30 1.50 0 -3 -10 42.90 1.90 0 -3 10 40.20 1.50 0 3 -10 41.50 1.50 0 3 10 40.70 1.90 0 3 -10 44.00 1.40 0 3 10 41.70 1.90 0 3 -10 44.00 1.40 0 3 -10 40.40 2.60 0 3 10 38.60 3.00 0 3 10 40.80 1.90 0 3 -10 39.70 1.50 -1 -3 -10 16.60 1.40 -1 -3 -10 15.50 1.40 -1 -3 -10 17.90 2.50 1 -3 10 16.40 1.00 -1 -3 -10 16.50 1.40 1 -3 10 16.40 1.00 -1 3 -10 15.30 0.90 -1 3 -10 19.00 1.00 -1 3 -10 17.00 1.00 1 3 10 17.70 1.50 1 3 10 16.70 1.40 -1 3 -10 18.30 1.00 1 3 10 16.10 1.60 -1 3 -10 17.80 2.20 1 3 10 17.40 2.20 -2 -3 -10 1.10 0.80 -2 -3 -10 -0.60 0.80 -2 -3 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1.70 1.10 -7 -3 -10 0.60 1.00 -7 -3 -10 0.20 1.00 7 3 10 -0.60 1.20 -7 3 -10 -2.20 1.20 -8 -4 10 12.70 1.80 8 -4 -10 13.10 1.60 -8 -4 10 13.70 1.90 8 -4 -10 15.00 1.90 -8 -4 10 10.50 2.60 8 -4 -10 11.00 1.60 8 4 -10 13.60 1.80 8 4 -10 10.20 1.60 -8 4 10 13.00 1.80 8 4 -10 13.80 1.80 -8 4 10 10.60 1.50 -7 -4 10 3.20 1.30 -7 -4 10 2.70 1.10 7 -4 -10 2.00 1.20 7 -4 -10 3.10 1.20 7 -4 -10 3.80 1.30 -7 -4 10 3.80 1.30 7 -4 -10 2.20 1.10 -7 4 10 3.40 1.30 7 4 -10 1.00 1.10 7 4 -10 2.20 1.20 -7 4 10 2.20 1.10 7 4 -10 2.70 1.20 -6 -4 10 2.90 1.10 6 -4 -10 1.50 1.00 -6 -4 10 1.40 1.80 6 -4 -10 1.70 1.10 6 -4 -10 0.90 1.00 6 4 -10 0.20 1.00 -6 4 10 1.40 1.10 -6 4 10 1.20 0.90 6 4 -10 0.20 1.10 6 4 -10 -0.10 1.00 5 -4 -10 66.19 2.60 -5 -4 10 66.79 2.60 5 -4 -10 61.19 2.50 -5 -4 10 66.79 2.50 5 -4 -10 62.59 2.60 5 4 -10 64.79 2.60 -5 4 10 61.39 2.50 -5 4 10 64.29 2.60 5 4 -10 66.99 2.60 4 -4 -10 63.49 2.40 -4 -4 10 64.49 2.40 4 -4 -10 59.59 2.50 4 -4 -10 59.59 2.50 4 -4 -10 62.39 2.90 -4 -4 10 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1.50 0 3 -16 0.00 0.70 0 3 16 0.70 1.40 0 3 -16 1.60 0.80 0 3 16 0.80 1.10 0 3 16 -0.40 1.00 0 3 -16 -1.30 0.70 0 3 -16 0.30 0.80 0 3 16 -0.20 1.00 1 -3 16 0.60 0.80 -1 -3 -16 4.30 3.30 -1 -3 -16 -1.50 1.00 1 -3 16 0.60 0.60 -1 -3 -16 -2.00 1.70 -1 -3 -16 0.80 1.00 1 3 16 0.10 0.90 -1 3 -16 0.50 0.70 1 3 16 0.50 1.00 -1 3 -16 0.30 0.70 -1 3 -16 0.60 0.80 2 -3 16 2.30 0.70 -2 -3 -16 -1.20 1.90 -2 -3 -16 1.20 1.00 -2 -3 -16 1.10 1.10 -2 -3 -16 3.30 1.00 2 -3 16 2.90 0.80 2 3 16 3.10 1.10 -2 3 -16 2.90 0.90 -2 3 -16 0.60 1.60 -2 3 -16 1.70 0.70 -2 3 -16 2.20 0.70 -2 3 -16 2.80 0.70 4 -4 -16 7.40 1.70 -4 -4 16 4.30 1.10 4 -4 -16 5.10 1.40 4 -4 -16 1.50 2.20 4 -4 -16 5.40 1.50 4 -4 -16 3.80 2.00 4 4 -16 3.30 1.20 4 4 -16 5.30 1.30 4 4 -16 5.90 2.10 -4 4 16 4.50 1.30 4 4 -16 6.00 1.20 4 4 -16 5.00 1.20 3 -4 -16 2.50 1.20 -3 -4 16 2.00 0.90 3 -4 -16 2.80 1.20 3 -4 -16 -1.40 1.00 3 -4 -16 -0.10 1.70 -3 -4 16 0.80 0.80 3 4 -16 1.70 0.90 3 4 -16 0.60 0.90 -3 4 16 1.80 1.20 3 4 -16 -0.30 1.10 3 4 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0.20 1.90 3 5 -16 1.60 1.50 3 5 -16 1.60 0.90 2 -5 -16 45.10 2.90 2 -5 -16 43.10 4.50 -2 -5 16 43.70 2.20 2 -5 -16 41.80 2.60 -2 -5 16 38.30 2.00 2 -5 -16 39.70 2.50 2 5 -16 42.00 2.10 -2 5 16 41.90 2.60 2 5 -16 44.50 2.10 2 5 -16 42.00 2.00 2 5 -16 45.70 2.00 -2 5 16 46.10 3.90 2 5 -16 42.90 3.60 -1 -5 16 1.90 0.80 1 -5 -16 0.30 1.20 1 -5 -16 0.30 1.10 1 -5 -16 2.90 1.20 -1 -5 16 0.80 0.70 1 -5 -16 -1.40 2.10 1 5 -16 0.00 0.80 1 5 -16 0.20 1.60 -1 5 16 1.90 1.20 1 5 -16 1.30 0.70 -1 5 16 1.80 1.60 1 5 -16 0.20 0.70 -1 5 16 -0.50 1.10 0 -5 16 0.40 0.70 0 -5 -16 -1.30 2.70 0 -5 -16 0.90 1.10 0 -5 16 0.90 0.50 0 -5 -16 0.10 1.10 0 -5 -16 -0.90 1.20 0 5 -16 0.40 0.70 0 5 -16 0.40 0.60 0 5 16 1.10 1.10 0 5 -16 -0.90 0.70 0 5 16 -1.00 1.10 0 5 -16 -0.30 0.60 0 5 -16 2.10 1.60 5 0 -17 0.10 1.10 5 0 -17 -1.00 1.50 -5 0 17 -0.20 0.90 5 0 -17 0.90 1.10 5 0 -17 1.10 1.10 5 0 -17 1.20 1.40 4 0 -17 -0.30 1.00 4 0 -17 0.80 1.10 4 0 -17 -0.10 1.00 4 0 -17 -0.30 0.90 -4 0 17 -0.90 0.70 4 0 -17 -0.60 1.40 3 0 -17 0.40 1.10 3 0 -17 0.70 1.00 3 0 -17 -1.20 0.90 3 0 -17 -1.20 1.40 3 0 -17 2.10 1.10 -3 0 17 0.00 0.90 2 0 -17 -0.40 1.00 -2 0 17 0.80 1.60 2 0 -17 -0.50 1.00 -2 0 17 0.60 1.10 2 0 -17 0.10 0.90 2 0 -17 1.00 1.50 2 0 -17 1.40 1.00 1 0 -17 0.20 0.90 1 0 -17 -2.60 1.30 1 0 -17 0.60 0.90 1 0 -17 -0.50 0.90 1 0 -17 0.40 0.90 -1 0 17 -0.10 0.80 -1 0 17 0.50 1.10 0 0 -17 -0.70 0.80 0 0 17 0.00 0.80 0 0 -17 0.10 1.00 0 0 -17 7.90 3.60 -1 0 -17 0.60 0.90 -1 0 -17 -0.50 0.80 -1 0 -17 -1.00 0.90 -1 0 -17 -1.90 1.60 1 0 17 1.60 0.90 5 -1 -17 2.30 1.30 5 -1 -17 -0.30 1.60 -5 -1 17 -1.00 0.80 5 -1 -17 0.00 1.10 5 -1 -17 0.90 1.20 5 -1 -17 0.60 1.00 5 1 -17 0.60 1.10 5 1 -17 -2.20 1.00 -5 1 17 0.60 1.10 5 1 -17 0.50 1.10 5 1 -17 0.80 1.40 4 -1 -17 -1.80 1.50 4 -1 -17 0.50 1.10 -4 -1 17 -0.50 0.70 4 -1 -17 -0.40 1.00 4 -1 -17 1.30 1.50 4 -1 -17 -0.30 1.10 -4 1 17 0.50 1.00 4 1 -17 2.00 1.10 4 1 -17 -0.90 1.30 4 1 -17 -0.40 1.10 4 1 -17 0.50 1.10 4 1 -17 0.90 1.10 3 -1 -17 1.60 1.20 -3 -1 17 0.10 0.90 3 -1 -17 -1.10 1.50 3 -1 -17 1.80 1.10 3 -1 -17 -1.30 1.50 3 -1 -17 0.80 1.00 -3 1 17 -0.10 0.90 3 1 -17 0.20 0.90 3 1 -17 1.20 1.00 3 1 -17 2.80 1.10 3 1 -17 -0.50 1.50 3 1 -17 1.10 1.10 -2 -1 17 0.10 0.80 2 -1 -17 0.30 1.00 2 -1 -17 -0.70 1.00 -2 -1 17 1.90 1.10 2 -1 -17 -1.90 1.50 2 -1 -17 0.70 1.10 2 -1 -17 0.50 1.00 2 1 -17 0.50 0.90 2 1 -17 0.70 0.90 2 1 -17 0.00 0.90 2 1 -17 0.50 0.90 -2 1 17 0.10 0.90 2 1 -17 -1.10 1.40 1 -1 -17 3.20 1.80 1 -1 -17 4.70 1.20 1 -1 -17 5.10 1.20 1 -1 -17 4.70 1.30 -1 -1 17 7.90 1.30 -1 -1 17 7.20 1.30 1 1 -17 7.20 2.20 1 1 -17 8.00 1.20 1 1 -17 6.30 1.10 -1 1 17 7.20 1.30 1 1 -17 6.80 1.30 0 -1 -17 -2.90 2.80 0 -1 -17 1.80 1.50 0 -1 17 2.10 1.00 0 -1 -17 2.60 1.00 0 -1 17 4.10 1.20 0 1 17 0.60 0.80 0 1 -17 0.90 0.90 0 1 -17 1.40 1.10 0 1 -17 3.20 1.00 1 -1 17 0.70 0.80 -1 -1 -17 3.10 1.00 -1 -1 -17 1.50 1.00 1 -1 17 2.40 1.10 -1 -1 -17 -1.30 1.80 -1 -1 -17 1.40 1.10 1 1 17 5.00 1.20 -1 1 -17 2.00 0.80 -1 1 -17 2.60 0.90 -1 1 -17 2.10 0.90 -1 1 -17 -1.50 1.50 4 -2 -17 2.40 1.20 4 -2 -17 0.40 1.10 4 -2 -17 1.40 1.80 4 -2 -17 2.20 1.20 4 -2 -17 3.80 1.40 -4 -2 17 0.70 0.90 4 2 -17 2.70 1.20 4 2 -17 1.10 1.10 4 2 -17 -0.60 2.70 -4 2 17 0.20 1.10 4 2 -17 1.20 1.30 4 2 -17 0.80 1.00 3 -2 -17 0.00 1.10 3 -2 -17 -1.30 1.70 3 -2 -17 -2.40 1.60 3 -2 -17 0.80 1.00 -3 -2 17 -0.20 0.80 3 -2 -17 -0.60 1.20 -3 2 17 -0.60 0.90 3 2 -17 0.40 1.70 3 2 -17 0.00 0.90 3 2 -17 -0.60 0.90 2 -2 -17 4.20 1.20 2 -2 -17 6.10 1.40 2 -2 -17 5.50 2.10 -2 -2 17 5.10 1.10 2 -2 -17 1.90 1.70 -2 2 17 3.40 1.10 2 2 -17 6.60 1.20 2 2 -17 2.50 2.60 2 2 -17 5.40 1.30 1 -2 -17 9.30 2.40 -1 -2 17 12.00 1.50 1 -2 -17 10.10 1.50 -1 -2 17 8.90 1.30 1 -2 -17 7.90 1.40 1 2 -17 10.40 1.40 1 2 -17 7.10 1.20 -1 2 17 12.20 1.50 -1 2 17 8.40 1.40 1 2 -17 10.30 1.30 0 -2 17 24.10 1.70 0 -2 -17 22.10 1.90 0 -2 17 25.20 1.90 0 -2 -17 22.90 2.10 0 -2 -17 12.60 4.50 0 2 17 25.30 1.90 0 2 -17 24.00 1.70 0 2 -17 26.20 1.70 0 2 -17 23.90 3.40 0 2 -17 23.90 1.70 0 2 -17 21.90 1.70 -1 -2 -17 6.70 2.50 -1 -2 -17 6.60 1.30 1 -2 17 7.40 1.10 -1 -2 -17 7.30 1.40 -1 -2 -17 9.60 1.60 1 -2 17 8.70 1.30 -1 2 -17 7.30 1.20 -1 2 -17 8.10 1.20 -1 2 -17 8.60 1.10 1 2 17 5.50 1.20 -1 2 -17 7.70 1.10 -1 2 -17 5.30 2.00 4 -3 -17 0.00 1.10 4 -3 -17 2.40 2.10 4 -3 -17 4.00 1.40 -4 -3 17 0.40 1.00 4 -3 -17 0.70 1.30 4 -3 -17 0.30 1.20 4 3 -17 3.00 1.20 4 3 -17 1.20 1.60 -4 3 17 0.40 1.10 4 3 -17 0.50 1.00 4 3 -17 0.70 0.90 4 3 -17 0.80 1.00 3 -3 -17 1.80 1.20 -3 -3 17 1.00 0.80 3 -3 -17 3.60 2.20 3 -3 -17 3.70 1.30 3 -3 -17 1.90 1.30 3 -3 -17 3.80 1.20 3 3 -17 2.30 1.40 -3 3 17 0.70 1.20 3 3 -17 2.20 1.20 3 3 -17 1.50 1.00 3 3 -17 1.00 1.60 3 3 -17 1.70 1.00 -2 -3 17 0.10 1.00 2 -3 -17 0.80 1.10 -2 -3 17 0.30 0.80 2 -3 -17 0.80 2.00 2 -3 -17 1.90 1.10 2 3 -17 0.80 1.50 2 3 -17 -0.40 0.80 2 3 -17 1.00 0.90 2 3 -17 -0.30 0.80 2 3 -17 0.00 1.00 -2 3 17 -0.30 1.00 -2 3 17 1.50 1.20 1 -3 -17 4.10 1.20 -1 -3 17 5.10 1.10 1 -3 -17 2.90 2.10 1 -3 -17 3.90 1.20 -1 -3 17 3.40 0.90 1 -3 -17 3.30 1.30 -1 3 17 5.60 1.40 -1 3 17 4.50 1.20 1 3 -17 4.20 1.10 1 3 -17 5.20 1.00 1 3 -17 5.30 1.00 1 3 -17 2.20 1.50 1 3 -17 3.20 1.00 0 -3 17 7.10 1.10 0 -3 17 4.60 0.90 0 -3 -17 6.20 1.30 0 -3 -17 1.80 2.40 0 -3 -17 4.70 1.30 0 3 -17 6.40 1.00 0 3 -17 5.90 1.00 0 3 17 4.40 1.20 0 3 -17 3.80 0.90 0 3 -17 4.70 1.90 0 3 -17 2.80 0.90 -2 -4 17 5.20 1.20 2 -4 -17 1.60 1.10 2 -4 -17 6.70 1.50 2 -4 -17 3.50 2.20 2 4 -17 4.40 1.60 2 4 -17 3.20 1.70 -2 4 17 3.60 1.20 -2 4 17 3.80 1.80 2 4 -17 4.70 1.00 2 4 -17 2.60 0.90 -2 4 17 6.30 1.50 1 -4 -17 1.20 1.30 -1 -4 17 1.60 0.70 1 -4 -17 -2.60 3.50 1 -4 -17 0.20 1.00 1 4 -17 -0.70 1.30 1 4 -17 0.60 0.80 -1 4 17 1.30 1.10 3 0 -18 13.60 1.70 3 0 -18 12.00 1.60 3 0 -18 10.30 1.60 -3 0 18 13.30 1.80 3 0 -18 9.20 3.40 3 0 -18 13.30 1.60 2 0 -18 6.40 1.40 2 0 -18 3.10 1.90 2 0 -18 4.70 1.20 -2 0 18 3.70 1.10 2 0 -18 4.90 1.20 1 0 -18 3.30 1.10 1 0 -18 5.50 1.40 1 0 -18 3.30 1.10 1 0 -18 1.50 1.10 3 -1 -18 5.70 1.40 3 -1 -18 7.40 1.60 3 -1 -18 5.20 1.60 -3 -1 18 5.90 1.30 3 -1 -18 7.00 1.30 3 1 -18 5.50 1.30 -3 1 18 6.50 1.30 3 1 -18 6.50 1.30 3 1 -18 4.80 1.30 3 1 -18 6.20 1.30 3 1 -18 3.70 2.00 2 -1 -18 27.60 2.20 -2 -1 18 18.30 3.00 2 -1 -18 31.30 2.20 2 -1 -18 26.60 2.20 2 1 -18 25.80 3.20 2 1 -18 23.30 1.90 2 1 -18 26.70 2.10 2 1 -18 23.30 2.00 2 1 -18 24.80 2.00 -2 1 18 28.00 2.10 1 -1 -18 7.30 1.40 1 -1 -18 4.80 2.30 -1 -1 18 7.30 1.30 1 -1 -18 7.90 1.40 1 -1 -18 6.20 1.30 1 -1 -18 7.20 1.40 1 1 -18 10.70 1.30 1 1 -18 10.30 2.40 1 1 -18 7.30 1.20 1 1 -18 11.50 1.40 -1 1 18 9.40 1.50 1 1 -18 9.40 1.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 44813 _shelx_res_file ; TITL UMD2853H_a.res in P2(1)/c umd2853h_a.res created by SHELXL-2018/3 at 19:47:25 on 01-Mar-2023 REM Old TITL UMD2853H in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.156, Rweak 0.006, Alpha 0.015 REM 0.549 for 152 systematic absences, Orientation as input REM Formula found by SHELXT: C12 N2 O CELL 0.71073 8.3887 9.0776 14.5657 90 100.132 90 ZERR 4 0.0005 0.0005 0.0009 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 48 64 8 4 EQIV $1 +X,1.5-Y,0.5+Z DFIX 0.87 0.01 N1 H1a DFIX 0.9 0.01 N2 H2 DFIX 1 0.01 O1 H1 L.S. 10 PLAN 1 SIZE 0.2 0.21 0.27 TEMP 27 CONF HTAB N1 O1_$1 HTAB O1 N2 BOND $h LIST 4 HTAB 2 fmap 2 acta MORE -1 OMIT -1 1 14 OMIT -2 4 13 REM REM REM WGHT 0.051800 0.316100 EXTI 0.006530 FVAR 0.76584 O1 4 0.266695 0.641202 0.595393 11.00000 0.09526 0.04491 = 0.03030 0.00448 0.01941 0.01924 N1 3 0.241094 0.757877 0.905990 11.00000 0.05931 0.04762 = 0.03074 -0.00766 0.00962 0.00106 N2 3 0.352653 0.373223 0.636030 11.00000 0.05038 0.04069 = 0.04677 -0.00513 0.01017 0.00366 C1 1 0.328615 0.630809 0.905040 11.00000 0.04927 0.04490 = 0.03156 0.00251 0.00258 -0.00172 AFIX 43 H1B 2 0.373600 0.578230 0.958099 11.00000 -1.20000 AFIX 0 C2 1 0.194006 0.805087 0.815963 11.00000 0.03743 0.03729 = 0.03552 -0.00394 0.00840 -0.00484 C3 1 0.105394 0.930922 0.783572 11.00000 0.04327 0.03985 = 0.05177 -0.00839 0.01262 0.00429 AFIX 43 H3 2 0.068680 0.996395 0.824333 11.00000 -1.20000 AFIX 0 C4 1 0.075184 0.953326 0.689259 11.00000 0.04193 0.03830 = 0.05761 0.00521 0.00669 0.00733 AFIX 43 H4 2 0.017317 1.036282 0.665300 11.00000 -1.20000 AFIX 0 C5 1 0.129340 0.854376 0.628274 11.00000 0.04907 0.04373 = 0.03767 0.00638 0.00461 0.00391 AFIX 43 H5 2 0.105785 0.872798 0.564516 11.00000 -1.20000 AFIX 0 C6 1 0.216983 0.729708 0.659658 11.00000 0.04262 0.03445 = 0.03236 0.00104 0.00878 -0.00082 C7 1 0.253242 0.702722 0.756758 11.00000 0.03188 0.03081 = 0.03197 -0.00004 0.00741 -0.00377 C8 1 0.341333 0.591385 0.816759 11.00000 0.03736 0.03583 = 0.03310 0.00208 0.00625 -0.00277 C9 1 0.434851 0.457851 0.796329 11.00000 0.04375 0.04006 = 0.04240 0.00598 0.00651 0.00622 AFIX 23 H9A 2 0.480105 0.411568 0.855178 11.00000 -1.20000 H9B 2 0.524860 0.490499 0.767807 11.00000 -1.20000 AFIX 0 C10 1 0.341644 0.341752 0.733570 11.00000 0.05236 0.03412 = 0.05123 0.00253 0.01589 0.00506 AFIX 23 H10A 2 0.386353 0.245039 0.750729 11.00000 -1.20000 H10B 2 0.229064 0.342004 0.741166 11.00000 -1.20000 AFIX 0 C11 1 0.254853 0.275219 0.568228 11.00000 0.06747 0.05385 = 0.06647 -0.01808 0.00489 0.00058 AFIX 23 H11A 2 0.140925 0.290158 0.569964 11.00000 -1.20000 H11B 2 0.281328 0.173480 0.584668 11.00000 -1.20000 AFIX 0 C12 1 0.286124 0.305303 0.471535 11.00000 0.10770 0.07215 = 0.05393 -0.01298 -0.00694 0.01485 AFIX 137 H12A 2 0.219642 0.241769 0.427983 11.00000 -1.50000 H12B 2 0.398139 0.287178 0.469347 11.00000 -1.50000 H12C 2 0.260572 0.406187 0.455488 11.00000 -1.50000 AFIX 0 H1A 2 0.229205 0.804632 0.956210 11.00000 0.06742 H1 2 0.300657 0.538772 0.615945 11.00000 0.08640 H2 2 0.458331 0.362054 0.629333 11.00000 0.06183 HKLF 4 REM UMD2853H_a.res in P2(1)/c REM wR2 = 0.1118, GooF = S = 1.050, Restrained GooF = 1.049 for all data REM R1 = 0.0403 for 1953 Fo > 4sig(Fo) and 0.0470 for all 2243 data REM 150 parameters refined using 3 restraints END WGHT 0.0518 0.3161 REM Instructions for potential hydrogen bonds HTAB N1 O1_$1 HTAB O1 N2 REM Highest difference peak 0.245, deepest hole -0.132, 1-sigma level 0.031 Q1 1 0.2236 0.3618 0.6366 11.00000 0.05 0.25 ; _shelx_res_checksum 97554 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_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 O O1 0.26670(16) 0.64120(12) 0.59539(6) 0.0558(3) Uani d 1 . . N N1 0.24109(16) 0.75788(14) 0.90599(8) 0.0457(3) Uani d 1 . . N N2 0.35265(16) 0.37322(13) 0.63603(9) 0.0457(3) Uani d 1 . . C C1 0.32861(17) 0.63081(16) 0.90504(9) 0.0425(3) Uani d 1 . . H H1B 0.373600 0.578230 0.958099 0.051 Uiso calc 1 . . C C2 0.19401(15) 0.80509(14) 0.81596(9) 0.0365(3) Uani d 1 . . C C3 0.10539(17) 0.93092(16) 0.78357(10) 0.0444(3) Uani d 1 . . H H3 0.068680 0.996395 0.824333 0.053 Uiso calc 1 . . C C4 0.07518(17) 0.95333(16) 0.68926(11) 0.0462(4) Uani d 1 . . H H4 0.017317 1.036282 0.665300 0.055 Uiso calc 1 . . C C5 0.12934(17) 0.85438(15) 0.62827(10) 0.0439(3) Uani d 1 . . H H5 0.105785 0.872798 0.564516 0.053 Uiso calc 1 . . C C6 0.21698(16) 0.72971(14) 0.65966(9) 0.0362(3) Uani d 1 . . C C7 0.25324(14) 0.70272(13) 0.75676(8) 0.0313(3) Uani d 1 . . C C8 0.34133(15) 0.59139(14) 0.81676(9) 0.0354(3) Uani d 1 . . C C9 0.43485(16) 0.45785(15) 0.79633(10) 0.0422(3) Uani d 1 . . H H9A 0.480105 0.411568 0.855178 0.051 Uiso calc 1 . . H H9B 0.524860 0.490499 0.767807 0.051 Uiso calc 1 . . C C10 0.34164(18) 0.34175(15) 0.73357(10) 0.0451(3) Uani d 1 . . H H10A 0.386353 0.245039 0.750729 0.054 Uiso calc 1 . . H H10B 0.229064 0.342004 0.741166 0.054 Uiso calc 1 . . C C11 0.2549(2) 0.2752(2) 0.56823(13) 0.0634(5) Uani d 1 . . H H11A 0.140925 0.290158 0.569964 0.076 Uiso calc 1 . . H H11B 0.281328 0.173480 0.584668 0.076 Uiso calc 1 . . C C12 0.2861(3) 0.3053(2) 0.47154(13) 0.0805(6) Uani d 1 . . H H12A 0.219642 0.241769 0.427983 0.121 Uiso calc 1 . . H H12B 0.398139 0.287178 0.469347 0.121 Uiso calc 1 . . H H12C 0.260572 0.406187 0.455488 0.121 Uiso calc 1 . . H H1A 0.229(2) 0.8046(19) 0.9562(9) 0.067(5) Uiso d 1 . . H H1 0.301(2) 0.5388(13) 0.6159(14) 0.086(6) Uiso d 1 . . H H2 0.4583(12) 0.3621(19) 0.6293(12) 0.062(5) Uiso 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 O1 0.0953(9) 0.0449(6) 0.0303(5) 0.0192(6) 0.0194(5) 0.0045(4) N1 0.0593(7) 0.0476(7) 0.0307(6) 0.0011(6) 0.0096(5) -0.0077(5) N2 0.0504(7) 0.0407(6) 0.0468(7) 0.0037(5) 0.0102(5) -0.0051(5) C1 0.0493(8) 0.0449(7) 0.0316(6) -0.0017(6) 0.0026(5) 0.0025(5) C2 0.0374(6) 0.0373(7) 0.0355(6) -0.0048(5) 0.0084(5) -0.0039(5) C3 0.0433(7) 0.0399(7) 0.0518(8) 0.0043(6) 0.0126(6) -0.0084(6) C4 0.0419(7) 0.0383(7) 0.0576(9) 0.0073(6) 0.0067(6) 0.0052(6) C5 0.0491(8) 0.0437(7) 0.0377(7) 0.0039(6) 0.0046(6) 0.0064(6) C6 0.0426(7) 0.0344(6) 0.0324(6) -0.0008(5) 0.0088(5) 0.0010(5) C7 0.0319(6) 0.0308(6) 0.0320(6) -0.0038(5) 0.0074(5) 0.0000(5) C8 0.0374(6) 0.0358(6) 0.0331(6) -0.0028(5) 0.0063(5) 0.0021(5) C9 0.0438(7) 0.0401(7) 0.0424(7) 0.0062(6) 0.0065(6) 0.0060(6) C10 0.0524(8) 0.0341(7) 0.0512(8) 0.0051(6) 0.0159(6) 0.0025(6) C11 0.0675(11) 0.0538(9) 0.0665(11) 0.0006(8) 0.0049(8) -0.0181(8) C12 0.1077(17) 0.0721(13) 0.0539(10) 0.0148(12) -0.0069(10) -0.0130(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 C6 O1 H1 . . 116.7(12) ? C1 N1 C2 . . 108.59(11) ? C1 N1 H1A . . 124.3(13) ? C2 N1 H1A . . 126.7(13) ? C10 N2 H2 . . 108.0(11) ? C11 N2 C10 . . 114.23(13) ? C11 N2 H2 . . 107.4(11) ? N1 C1 H1B . . 124.3 ? C8 C1 N1 . . 111.32(12) ? C8 C1 H1B . . 124.3 ? N1 C2 C3 . . 128.68(12) ? N1 C2 C7 . . 107.74(11) ? C3 C2 C7 . . 123.58(12) ? C2 C3 H3 . . 121.5 ? C4 C3 C2 . . 116.99(12) ? C4 C3 H3 . . 121.5 ? C3 C4 H4 . . 119.3 ? C3 C4 C5 . . 121.37(13) ? C5 C4 H4 . . 119.3 ? C4 C5 H5 . . 119.0 ? C6 C5 C4 . . 122.04(13) ? C6 C5 H5 . . 119.0 ? O1 C6 C5 . . 117.88(12) ? O1 C6 C7 . . 123.38(11) ? C5 C6 C7 . . 118.72(12) ? C2 C7 C8 . . 106.65(11) ? C6 C7 C2 . . 117.29(11) ? C6 C7 C8 . . 136.06(11) ? C1 C8 C7 . . 105.70(11) ? C1 C8 C9 . . 122.11(12) ? C7 C8 C9 . . 132.18(11) ? C8 C9 H9A . . 108.1 ? C8 C9 H9B . . 108.1 ? C8 C9 C10 . . 116.60(11) ? H9A C9 H9B . . 107.3 ? C10 C9 H9A . . 108.1 ? C10 C9 H9B . . 108.1 ? N2 C10 C9 . . 109.52(11) ? N2 C10 H10A . . 109.8 ? N2 C10 H10B . . 109.8 ? C9 C10 H10A . . 109.8 ? C9 C10 H10B . . 109.8 ? H10A C10 H10B . . 108.2 ? N2 C11 H11A . . 109.5 ? N2 C11 H11B . . 109.5 ? N2 C11 C12 . . 110.58(16) ? H11A C11 H11B . . 108.1 ? C12 C11 H11A . . 109.5 ? C12 C11 H11B . . 109.5 ? C11 C12 H12A . . 109.5 ? C11 C12 H12B . . 109.5 ? C11 C12 H12C . . 109.5 ? H12A C12 H12B . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? 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 O1 C6 . 1.3539(16) ? O1 H1 . 1.003(9) ? N1 C1 . 1.3687(19) ? N1 C2 . 1.3700(17) ? N1 H1A . 0.867(9) ? N2 C10 . 1.4679(19) ? N2 C11 . 1.468(2) ? N2 H2 . 0.914(9) ? C1 H1B . 0.9300 ? C1 C8 . 1.3569(18) ? C2 C3 . 1.3988(19) ? C2 C7 . 1.4159(17) ? C3 H3 . 0.9300 ? C3 C4 . 1.368(2) ? C4 H4 . 0.9300 ? C4 C5 . 1.394(2) ? C5 H5 . 0.9300 ? C5 C6 . 1.3827(19) ? C6 C7 . 1.4147(17) ? C7 C8 . 1.4506(17) ? C8 C9 . 1.5018(18) ? C9 H9A . 0.9700 ? C9 H9B . 0.9700 ? C9 C10 . 1.519(2) ? C10 H10A . 0.9700 ? C10 H10B . 0.9700 ? C11 H11A . 0.9700 ? C11 H11B . 0.9700 ? C11 C12 . 1.502(3) ? C12 H12A . 0.9600 ? C12 H12B . 0.9600 ? C12 H12C . 0.9600 ? 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 N1 H1A O1 4_576 0.867(9) 2.056(11) 2.8789(15) 158.3(18) yes O1 H1 N2 . 1.003(9) 1.578(10) 2.5764(16) 173(2) 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 O1 C6 C7 C2 . . . . 179.68(12) ? O1 C6 C7 C8 . . . . 0.0(2) ? N1 C1 C8 C7 . . . . -0.41(15) ? N1 C1 C8 C9 . . . . 178.50(12) ? N1 C2 C3 C4 . . . . 179.56(14) ? N1 C2 C7 C6 . . . . 179.46(11) ? N1 C2 C7 C8 . . . . -0.79(14) ? C1 N1 C2 C3 . . . . -178.73(14) ? C1 N1 C2 C7 . . . . 0.55(15) ? C1 C8 C9 C10 . . . . 121.65(15) ? C2 N1 C1 C8 . . . . -0.08(16) ? C2 C3 C4 C5 . . . . 0.5(2) ? C2 C7 C8 C1 . . . . 0.73(14) ? C2 C7 C8 C9 . . . . -178.02(13) ? C3 C2 C7 C6 . . . . -1.21(19) ? C3 C2 C7 C8 . . . . 178.54(12) ? C3 C4 C5 C6 . . . . -0.5(2) ? C4 C5 C6 O1 . . . . -178.97(13) ? C4 C5 C6 C7 . . . . -0.4(2) ? C5 C6 C7 C2 . . . . 1.16(18) ? C5 C6 C7 C8 . . . . -178.49(13) ? C6 C7 C8 C1 . . . . -179.60(14) ? C6 C7 C8 C9 . . . . 1.7(2) ? C7 C2 C3 C4 . . . . 0.4(2) ? C7 C8 C9 C10 . . . . -59.77(19) ? C8 C9 C10 N2 . . . . 90.62(14) ? C10 N2 C11 C12 . . . . -174.34(14) ? C11 N2 C10 C9 . . . . -174.88(12) ?