#------------------------------------------------------------------------------ #$Date: 2019-04-16 05:32:14 +0300 (Tue, 16 Apr 2019) $ #$Revision: 214654 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/08/1550896.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_1550896 loop_ _publ_author_name 'Wane, Alioune' 'Kama, Antoine Blaise' 'Diop, Mouhamadou Birame' 'Diop, Libasse' 'Plasseraud, Laurent' 'Cattey, H\'el\`ene' _publ_section_title ; Propane-1,3-diammonium molybdate ; _journal_coeditor_code WM4103 _journal_issue 4 _journal_name_full IUCrData _journal_paper_doi 10.1107/S2414314619005005 _journal_volume 4 _journal_year 2019 _chemical_formula_iupac '(C3 H12 N2) [Mo O4]' _chemical_formula_moiety 'C3 H12 N2 2+, Mo O4 2-' _chemical_formula_sum 'C3 H12 Mo N2 O4' _chemical_formula_weight 236.09 _chemical_name_systematic ; Propane-1,3-diammonium molybdate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 97.2950(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.4849(3) _cell_length_b 14.7539(7) _cell_length_c 8.3224(4) _cell_measurement_reflns_used 9941 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.55 _cell_measurement_theta_min 2.83 _cell_volume 789.82(6) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100 _diffrn_detector CMOS _diffrn_detector_area_resol_mean '1024 x 1024' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture Cu' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'QUAZAR MX multilayer optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0240 _diffrn_reflns_av_unetI/netI 0.0143 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 11859 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 27.546 _diffrn_reflns_theta_min 2.827 _diffrn_source 'sealed X-ray tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.626 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6132 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.985 _exptl_crystal_description prism _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.694 _refine_diff_density_min -0.478 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 93 _refine_ls_number_reflns 1813 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.111 _refine_ls_R_factor_all 0.0164 _refine_ls_R_factor_gt 0.0160 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+1.0699P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.0405 _reflns_number_gt 1780 _reflns_number_total 1813 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm4103sup1.cif _cod_data_source_block I _cod_database_code 1550896 _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 0.468 _shelx_estimated_absorpt_t_max 0.641 _shelx_hkl_file ; 1 0 0 1490.35 47.60 1 0 0 1592.04 47.70 2 0 0 391.56 12.00 -2 0 0 386.26 12.00 -2 0 0 390.56 12.00 2 0 0 374.66 12.00 -3 0 0 3737.83 116.39 3 0 0 3597.44 115.99 3 0 0 3845.32 116.49 -3 0 0 3857.91 116.39 4 0 0 627.94 19.20 -4 0 0 606.84 19.20 4 0 0 610.64 19.30 -4 0 0 621.54 19.30 5 0 0 2107.49 66.29 5 0 0 2183.58 66.59 -5 0 0 2217.28 66.39 -5 0 0 2126.09 66.29 -6 0 0 1768.82 53.09 -6 0 0 1744.43 52.99 6 0 0 1673.53 52.89 6 0 0 1684.03 53.09 7 0 0 464.35 14.60 -7 0 0 467.65 14.80 -7 0 0 442.16 14.60 7 0 0 431.46 14.70 -8 0 0 305.57 10.50 8 0 0 305.97 10.70 8 0 0 318.27 10.50 1 -1 0 2883.01 86.89 1 -1 0 2787.12 86.49 -1 1 0 2752.62 86.69 2 -1 0 4320.07 128.19 2 -1 0 3860.01 127.89 -2 -1 0 4142.19 127.39 -2 1 0 4118.29 128.09 2 1 0 4163.08 127.49 -2 1 0 4121.39 128.09 2 1 0 4306.27 127.39 3 -1 0 430.96 13.20 3 -1 0 394.96 13.30 -3 -1 0 443.36 13.20 -3 -1 0 419.36 13.10 -3 1 0 431.56 13.20 3 1 0 415.76 13.10 3 1 0 397.96 13.10 -3 1 0 438.36 13.30 -4 -1 0 1509.15 47.00 -4 -1 0 1540.15 47.40 4 -1 0 1566.34 47.10 4 -1 0 1590.54 47.00 4 1 0 1483.95 46.90 -4 1 0 1495.35 47.10 4 1 0 1524.95 47.00 -4 1 0 1515.75 47.00 -5 -1 0 830.12 26.20 5 -1 0 857.81 26.30 -5 -1 0 831.32 26.10 5 -1 0 820.22 26.40 5 1 0 839.02 26.10 -5 1 0 836.52 26.30 -5 1 0 863.31 26.40 5 1 0 861.71 26.20 6 -1 0 48.00 2.60 -6 -1 0 48.60 2.20 6 -1 0 49.80 2.70 -6 -1 0 51.09 2.40 6 1 0 48.30 2.40 6 1 0 51.69 2.20 -6 1 0 49.20 3.20 -6 1 0 48.50 2.60 -7 -1 0 1080.49 33.80 7 -1 0 1131.39 34.00 -7 -1 0 1112.09 33.90 7 -1 0 1087.79 34.10 7 1 0 1036.20 33.80 7 1 0 1079.89 33.70 -7 1 0 1086.49 34.10 -7 1 0 1064.99 33.90 8 -1 0 880.31 28.20 8 -1 0 880.41 28.00 8 1 0 877.41 27.90 -8 1 0 894.11 28.50 8 1 0 895.91 27.80 1 -2 0 132.19 4.30 1 -2 0 133.99 4.30 -1 -2 0 131.89 4.10 -1 2 0 135.29 4.30 -1 2 0 129.29 4.30 1 2 0 131.39 4.10 1 2 0 127.69 4.10 2 -2 0 6.70 0.70 2 -2 0 7.10 0.80 2 2 0 7.60 0.60 -2 2 0 7.40 0.80 2 2 0 7.80 0.50 -2 2 0 6.70 0.70 3 -2 0 17.70 1.10 3 -2 0 17.50 1.20 -3 -2 0 19.80 0.90 -3 2 0 19.00 1.30 -3 2 0 18.60 1.10 3 2 0 18.70 0.90 4 -2 0 35.20 1.70 4 -2 0 31.10 1.80 -4 -2 0 33.80 1.40 4 2 0 38.00 1.50 -4 2 0 34.20 1.80 -4 2 0 33.10 1.70 4 2 0 33.70 1.50 -5 -2 0 9.40 0.90 5 -2 0 10.50 1.10 -5 -2 0 10.70 1.10 5 -2 0 8.70 1.30 -5 2 0 8.70 1.30 5 2 0 11.40 0.90 -5 2 0 8.60 1.10 5 2 0 9.20 1.00 -6 -2 0 24.70 1.90 6 -2 0 25.40 2.00 6 -2 0 26.00 1.80 -6 2 0 30.20 1.80 -6 2 0 22.50 2.00 6 2 0 25.80 1.60 6 2 0 26.60 1.50 7 -2 0 48.60 2.50 7 -2 0 41.70 2.90 7 2 0 43.50 2.60 -7 2 0 39.10 2.90 -7 2 0 46.60 2.50 7 2 0 46.10 2.20 8 -2 0 1.10 1.00 -8 -2 0 0.20 1.00 8 -2 0 -0.50 1.40 -8 2 0 -0.10 1.40 -8 2 0 1.60 1.10 8 2 0 0.20 0.90 0 -3 0 0.30 0.30 -1 -3 0 3552.34 105.09 1 -3 0 3462.75 106.09 1 -3 0 3430.06 106.29 -1 3 0 3319.77 105.99 1 3 0 3506.75 105.09 -1 3 0 3273.07 105.79 2 -3 0 2120.89 65.59 2 -3 0 2023.60 65.09 -2 -3 0 2072.39 64.49 -2 3 0 2067.99 65.19 2 3 0 2078.19 64.59 2 3 0 2123.49 64.39 -2 3 0 2158.48 65.49 3 -3 0 103.29 3.80 3 -3 0 101.09 3.70 -3 -3 0 98.39 3.30 -3 3 0 97.79 3.60 -3 3 0 105.49 3.80 3 3 0 101.29 3.30 3 3 0 103.99 3.40 4 -3 0 766.72 24.10 4 -3 0 751.32 24.20 4 3 0 790.72 23.80 -4 3 0 789.02 24.30 -4 3 0 757.82 24.10 4 3 0 773.42 23.90 5 -3 0 368.76 11.90 5 -3 0 365.76 12.00 5 3 0 374.86 11.50 5 3 0 356.16 11.80 -5 3 0 353.16 11.80 -5 3 0 362.96 12.00 6 -3 0 22.10 2.10 6 -3 0 24.80 1.70 6 3 0 24.90 1.30 6 3 0 23.90 1.70 -6 3 0 23.30 1.70 -6 3 0 24.00 2.20 7 -3 0 110.49 4.40 -7 -3 0 108.09 4.00 -7 -3 0 107.79 4.40 7 -3 0 99.99 4.70 -7 3 0 105.69 4.80 7 3 0 109.39 4.10 -7 3 0 106.59 4.40 -8 -3 0 181.48 6.40 8 -3 0 195.78 7.10 8 -3 0 184.08 7.50 8 3 0 183.08 6.40 -8 3 0 189.08 7.00 8 3 0 188.28 6.70 0 -4 0 5828.92 177.48 0 -4 0 5433.86 177.48 0 4 0 5959.80 177.78 0 4 0 5853.01 177.48 1 -4 0 87.09 3.10 1 -4 0 85.09 3.00 -1 -4 0 82.79 2.90 -1 -4 0 85.59 2.80 1 4 0 83.99 2.80 1 4 0 87.79 2.80 -1 4 0 81.59 3.00 -1 4 0 85.39 3.00 -2 -4 0 452.65 14.40 2 -4 0 479.75 14.70 -2 -4 0 457.75 14.40 2 -4 0 465.95 14.80 -2 4 0 458.45 14.70 -2 4 0 474.15 14.80 2 4 0 487.35 14.60 3 -4 0 3384.66 107.79 3 -4 0 3439.96 108.89 -3 -4 0 3742.73 108.09 -3 -4 0 3513.75 107.99 -3 4 0 3341.47 108.69 3 4 0 3504.75 108.19 3 4 0 3607.14 107.89 -3 4 0 3580.54 109.59 -4 -4 0 952.60 28.60 4 -4 0 933.61 29.20 -4 -4 0 903.51 28.90 4 -4 0 940.91 29.10 -4 4 0 963.80 29.30 4 4 0 926.31 28.70 -4 4 0 899.31 29.10 4 4 0 940.71 28.70 -5 -4 0 441.36 14.00 -5 -4 0 458.05 14.00 5 -4 0 457.45 14.50 5 -4 0 431.96 14.60 5 4 0 447.86 13.90 5 4 0 450.95 14.00 -5 4 0 438.56 14.40 -5 4 0 450.55 14.70 -6 -4 0 1392.66 41.30 6 -4 0 1385.66 41.90 -6 -4 0 1296.67 41.30 6 -4 0 1311.97 42.00 -6 4 0 1317.37 42.00 -6 4 0 1327.07 41.80 6 4 0 1339.97 41.40 6 4 0 1370.66 41.20 7 -4 0 199.08 7.80 -7 -4 0 204.28 6.90 -7 -4 0 214.28 6.80 7 -4 0 205.18 7.50 7 4 0 207.78 7.00 -7 4 0 206.48 7.50 -7 4 0 220.98 8.00 7 4 0 214.18 6.80 8 -4 0 305.77 11.60 8 -4 0 326.67 11.20 8 4 0 311.57 10.30 -8 4 0 332.27 11.20 8 4 0 332.47 10.40 0 -5 0 -0.30 0.60 0 5 0 -1.00 0.60 0 5 0 -0.60 0.60 1 -5 0 1781.42 56.39 1 -5 0 1724.53 56.19 -1 -5 0 1851.51 56.29 -1 -5 0 1876.31 56.29 -1 5 0 1740.73 56.39 1 5 0 1792.22 56.19 1 5 0 1841.42 56.39 -1 5 0 1827.02 56.29 2 -5 0 1973.80 62.89 2 -5 0 2018.30 62.29 -2 -5 0 2038.30 62.29 -2 5 0 2012.60 62.29 2 5 0 2014.40 62.39 -2 5 0 1977.60 62.59 2 5 0 2045.30 62.19 -3 -5 0 173.98 5.40 3 -5 0 172.28 5.90 -3 -5 0 164.28 5.40 3 -5 0 166.18 6.00 -3 5 0 176.38 6.10 3 5 0 170.68 5.40 3 5 0 173.18 5.40 -3 5 0 166.58 5.90 -4 -5 0 2070.09 63.09 4 -5 0 2036.90 63.29 -4 -5 0 2043.80 63.09 4 -5 0 1989.00 63.09 -4 5 0 2129.39 63.39 4 5 0 2050.59 63.29 4 5 0 2077.09 63.19 -4 5 0 2005.10 63.09 -5 -5 0 1095.69 34.60 5 -5 0 1123.79 35.10 5 -5 0 1082.99 35.20 -5 -5 0 1163.08 34.40 5 5 0 1101.09 34.40 5 5 0 1125.59 34.40 -5 5 0 1162.58 35.30 -5 5 0 1120.79 35.20 -6 -5 0 116.79 3.90 6 -5 0 113.19 5.00 -6 -5 0 122.49 3.90 6 -5 0 117.09 4.70 6 5 0 120.29 3.90 -6 5 0 119.19 5.10 6 5 0 120.59 4.00 -6 5 0 113.09 4.60 7 -5 0 415.66 15.00 7 -5 0 455.35 14.80 7 5 0 443.46 13.70 -7 5 0 442.16 14.70 -7 5 0 456.95 15.10 7 5 0 438.26 13.80 8 -5 0 471.85 15.80 8 -5 0 475.55 16.30 -8 5 0 465.05 15.80 0 -6 0 85.99 3.30 0 -6 0 96.99 3.30 0 6 0 96.89 3.40 0 6 0 93.39 3.30 -1 -6 0 421.66 12.60 -1 -6 0 396.96 12.60 1 -6 0 403.26 12.70 1 -6 0 407.46 12.90 1 6 0 394.26 12.50 -1 6 0 383.46 12.80 1 6 0 410.46 12.60 -1 6 0 399.76 12.70 2 -6 0 294.17 9.60 -2 -6 0 288.87 9.10 2 -6 0 294.57 9.50 -2 6 0 289.67 9.60 -2 6 0 273.17 9.40 2 6 0 299.47 9.10 2 6 0 296.97 9.30 -3 -6 0 1492.35 47.60 3 -6 0 1520.15 47.90 3 -6 0 1548.15 47.70 -3 -6 0 1569.84 47.70 -3 6 0 1510.25 47.70 -3 6 0 1598.84 47.90 3 6 0 1539.75 47.80 3 6 0 1579.54 47.70 4 -6 0 791.92 26.30 -4 -6 0 862.51 25.40 4 -6 0 834.42 26.20 -4 -6 0 797.12 25.40 4 6 0 851.41 25.60 4 6 0 855.41 25.60 -4 6 0 798.52 26.10 -4 6 0 862.31 26.40 5 -6 0 65.39 4.30 5 -6 0 76.89 3.70 -5 6 0 82.99 3.70 5 6 0 84.69 2.50 -5 6 0 72.89 3.50 5 6 0 80.99 2.50 6 -6 0 307.57 10.70 6 -6 0 307.47 10.40 -6 6 0 313.37 10.70 -6 6 0 285.67 10.30 7 -6 0 150.48 5.70 7 -6 0 144.69 6.30 -7 6 0 120.79 6.90 -7 6 0 153.08 6.30 0 -7 0 -1.00 0.40 0 -7 0 -1.60 0.40 0 7 0 -2.30 0.40 0 7 0 -2.10 0.40 1 -7 0 357.26 11.60 -1 -7 0 345.87 11.50 -1 -7 0 359.16 11.40 1 -7 0 397.46 11.80 -1 7 0 371.86 11.70 1 7 0 355.26 11.40 -1 7 0 361.86 11.60 1 7 0 347.07 11.50 2 -7 0 279.77 9.10 -2 -7 0 281.87 8.70 2 -7 0 271.07 9.20 -2 7 0 287.77 9.30 -2 7 0 251.77 9.00 2 7 0 282.77 8.70 3 -7 0 30.80 1.80 -3 -7 0 33.10 1.30 -3 -7 0 34.20 1.30 3 -7 0 32.60 2.00 -3 7 0 30.70 1.90 -3 7 0 31.30 1.80 3 7 0 34.40 1.20 4 -7 0 378.26 12.60 4 -7 0 384.36 12.80 -4 7 0 389.26 12.80 -4 7 0 372.66 12.50 4 7 0 390.46 11.70 4 7 0 371.86 11.70 5 -7 0 29.50 2.50 5 -7 0 32.80 2.10 -5 7 0 31.40 2.50 -5 7 0 36.50 2.10 6 -7 0 26.80 1.90 6 -7 0 23.00 2.50 -6 7 0 24.80 1.90 -6 7 0 24.40 2.60 7 -7 0 9.40 1.70 7 -7 0 6.40 2.00 -7 7 0 7.80 1.90 -7 7 0 9.70 1.40 0 -8 0 732.63 22.20 0 -8 0 683.93 22.30 0 8 0 687.83 22.20 0 8 0 743.03 22.30 1 -8 0 125.29 4.50 -1 -8 0 121.39 4.30 1 -8 0 129.59 4.60 -1 -8 0 126.79 4.30 -1 8 0 132.99 4.60 1 8 0 122.19 4.30 -1 8 0 126.09 4.50 1 8 0 120.89 4.30 -2 -8 0 6.10 0.70 2 -8 0 5.50 1.10 -2 -8 0 5.60 0.70 2 -8 0 6.00 1.00 -2 8 0 6.10 1.10 -2 8 0 7.20 1.00 2 8 0 5.80 0.60 -3 -8 0 125.59 4.10 3 -8 0 124.49 4.70 -3 -8 0 124.89 4.10 3 -8 0 122.99 4.90 3 8 0 129.19 4.20 -3 8 0 119.79 4.70 -3 8 0 122.49 4.80 3 8 0 128.69 4.10 4 -8 0 19.30 1.60 4 -8 0 17.10 1.90 4 8 0 22.40 0.80 -4 8 0 22.20 1.70 -4 8 0 20.90 2.00 4 8 0 21.20 0.80 5 -8 0 28.50 2.00 5 -8 0 28.20 2.40 -5 8 0 28.40 2.00 -5 8 0 26.80 2.40 6 -8 0 266.67 9.30 6 -8 0 254.27 9.70 -6 8 0 274.37 9.80 -6 8 0 250.97 9.30 7 -8 0 21.00 3.60 7 -8 0 28.70 2.30 -7 8 0 27.30 2.20 -7 8 0 27.30 4.20 0 -9 0 -0.10 0.40 0 -9 0 0.80 0.50 0 9 0 -0.10 0.50 0 9 0 0.40 0.50 -1 -9 0 863.21 26.70 -1 -9 0 862.71 26.60 1 -9 0 859.31 27.00 1 -9 0 889.11 26.80 -1 9 0 818.42 26.80 -1 9 0 827.82 26.90 1 9 0 865.41 26.70 1 9 0 874.91 26.60 -2 -9 0 1194.98 36.30 2 -9 0 1179.38 36.60 -2 -9 0 1188.08 36.10 2 -9 0 1171.78 36.40 2 9 0 1170.58 36.00 -2 9 0 1145.09 36.50 -2 9 0 1181.58 36.40 2 9 0 1126.09 36.00 3 -9 0 0.60 0.70 -3 -9 0 1.10 0.40 -3 -9 0 1.60 0.40 3 -9 0 1.50 0.70 3 9 0 1.20 0.30 -3 9 0 1.00 0.60 3 9 0 1.80 0.40 -3 9 0 -0.20 0.70 4 -9 0 681.33 22.10 4 -9 0 687.03 22.20 4 9 0 679.63 20.90 4 9 0 686.73 20.90 -4 9 0 712.43 22.20 -4 9 0 651.13 22.90 5 -9 0 663.73 21.20 5 -9 0 635.94 21.40 -5 9 0 664.33 21.40 -5 9 0 653.53 21.20 6 -9 0 -0.80 1.40 6 -9 0 0.80 0.80 -6 9 0 -0.10 0.80 -6 9 0 -0.70 1.70 7 -9 0 381.76 13.10 7 -9 0 379.86 13.70 -7 9 0 382.66 13.70 -7 9 0 371.56 13.10 0 -10 0 3503.05 111.79 0 -10 0 3686.53 112.79 0 10 0 3699.23 112.19 0 10 0 3544.95 112.19 1 -10 0 427.36 13.70 -1 -10 0 416.66 13.50 1 -10 0 405.26 13.80 -1 -10 0 444.46 13.50 1 10 0 445.16 13.60 1 10 0 403.66 13.40 -1 10 0 422.86 13.80 -1 10 0 414.26 13.60 -2 -10 0 364.26 11.50 2 -10 0 355.46 11.90 -2 -10 0 370.46 11.50 2 -10 0 361.56 12.10 -2 10 0 365.26 12.10 2 10 0 361.26 11.50 -2 10 0 356.76 11.90 2 10 0 350.16 11.40 -3 -10 0 1488.05 45.90 3 -10 0 1505.35 46.80 -3 -10 0 1443.16 46.00 3 -10 0 1543.85 46.60 -3 10 0 1481.35 46.60 -3 10 0 1553.64 46.80 3 10 0 1467.15 46.00 3 10 0 1493.65 45.90 4 -10 0 568.54 18.70 4 -10 0 570.44 18.50 -4 -10 0 549.65 17.30 4 10 0 555.74 17.30 4 10 0 565.84 17.30 -4 10 0 582.14 18.60 -4 10 0 556.64 18.30 5 -10 0 573.04 19.60 5 -10 0 602.64 19.40 -5 10 0 604.44 20.20 -5 10 0 587.54 19.30 6 -10 0 1021.60 33.40 6 -10 0 1047.70 33.80 -6 10 0 1045.00 33.70 -6 10 0 1079.79 34.50 7 -10 0 190.38 7.90 7 -10 0 181.78 8.30 -7 10 0 189.98 8.30 -1 -11 0 1600.94 50.29 1 -11 0 1627.44 50.39 -1 -11 0 1603.04 50.19 1 -11 0 1626.64 50.59 1 11 0 1576.44 50.19 1 11 0 1678.13 50.29 -1 11 0 1672.23 50.59 -1 11 0 1642.04 50.39 2 -11 0 840.12 25.80 -2 -11 0 814.62 25.40 2 -11 0 825.52 26.00 -2 -11 0 786.12 25.30 2 11 0 824.52 25.40 2 11 0 766.02 25.30 -2 11 0 856.51 26.00 -2 11 0 800.22 25.80 3 -11 0 45.60 3.10 3 -11 0 48.90 2.70 -3 -11 0 52.99 2.10 3 11 0 52.79 2.10 3 11 0 48.80 2.10 -3 11 0 50.89 2.70 -3 11 0 50.79 2.90 -4 -11 0 861.51 26.70 4 -11 0 879.31 28.10 4 -11 0 871.51 27.80 -4 -11 0 879.31 26.70 -4 11 0 857.51 28.10 4 11 0 868.61 26.70 -4 11 0 873.91 27.80 5 -11 0 172.98 6.70 5 -11 0 170.18 7.10 -5 11 0 171.18 6.70 -5 11 0 174.98 7.00 6 -11 0 4.80 1.90 6 -11 0 7.40 1.60 -6 11 0 6.70 1.20 -6 11 0 4.70 1.80 0 -12 0 217.48 7.50 0 -12 0 221.98 7.40 0 12 0 209.88 7.50 0 12 0 209.28 7.40 1 -12 0 293.47 10.00 -1 -12 0 296.17 9.70 1 -12 0 287.67 9.80 -1 -12 0 295.97 9.60 1 12 0 271.27 9.60 1 12 0 289.57 9.50 -1 12 0 276.17 9.70 -1 12 0 303.87 10.00 -2 -12 0 31.90 1.80 2 -12 0 30.50 2.10 -2 -12 0 30.70 1.70 2 -12 0 30.30 3.10 2 12 0 32.80 1.80 -2 12 0 27.10 3.10 2 12 0 31.80 1.70 -2 12 0 31.50 2.10 3 -12 0 6.40 1.20 3 -12 0 8.40 1.50 -3 -12 0 9.30 1.00 3 12 0 10.70 1.10 -3 12 0 8.80 1.70 -3 12 0 6.40 1.80 -4 -12 0 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-9 -4 3.10 0.90 3 -9 -4 4.00 0.90 -3 -9 4 3.60 0.70 -3 -9 4 3.90 0.80 -3 9 4 3.30 1.30 -3 9 4 3.20 1.00 3 9 -4 3.00 0.50 2 -9 -4 1070.89 33.40 -2 -9 4 1063.69 32.80 -2 -9 4 1065.99 32.90 2 -9 -4 1061.89 33.50 -2 9 4 1092.99 33.50 -2 9 4 1009.30 33.30 2 9 -4 1058.69 32.90 1 -9 -4 2014.90 62.09 1 -9 -4 2063.39 62.09 -1 -9 4 2012.40 61.59 -1 -9 4 1959.50 61.69 1 9 -4 2083.29 61.79 1 9 -4 1957.70 61.59 -1 9 4 1910.41 61.89 -1 9 4 2026.90 62.09 0 -9 4 597.14 18.50 0 -9 -4 589.74 18.70 0 -9 -4 572.24 18.80 0 -9 4 558.44 18.60 0 9 4 596.04 18.80 0 9 4 556.94 18.70 0 9 -4 590.14 18.50 0 9 -4 585.64 18.70 -1 -9 -4 797.22 25.50 1 -9 4 817.02 25.60 1 -9 4 833.82 25.40 -1 -9 -4 804.82 25.50 -1 9 -4 806.12 25.40 1 9 4 766.32 25.40 -1 9 -4 798.12 25.60 1 9 4 800.62 25.50 2 -9 4 1005.70 31.10 -2 -9 -4 986.70 31.10 -2 -9 -4 996.60 31.20 2 9 4 957.50 31.00 2 9 4 1020.20 31.10 -2 9 -4 965.00 31.00 -2 9 -4 962.40 31.30 3 -9 4 92.79 4.20 -3 -9 -4 93.69 4.00 -3 -9 -4 94.99 3.90 3 -9 4 82.19 4.60 -3 9 -4 89.19 4.20 3 9 4 92.39 4.00 4 -9 4 301.17 10.50 4 -9 4 298.27 10.70 -4 -9 -4 297.07 10.20 -4 -9 -4 296.07 10.30 -4 9 -4 291.07 10.40 4 9 4 292.57 10.20 -4 9 -4 296.67 10.70 4 9 4 305.07 10.20 -5 -9 -4 1118.39 35.10 -5 -9 -4 1102.29 34.90 5 -9 4 1123.59 35.70 5 -9 4 1133.49 35.40 -5 9 -4 1141.09 35.80 -5 9 -4 1103.69 35.60 5 9 4 1072.49 34.90 5 9 4 1097.29 34.90 -6 -9 -4 5.70 1.30 6 -9 4 4.60 1.30 6 -9 4 3.60 2.10 6 9 4 5.40 1.30 -6 9 -4 5.00 2.20 6 9 4 4.80 1.40 -6 9 -4 6.40 1.20 6 -10 -4 756.42 25.40 6 -10 -4 784.92 25.10 -6 10 4 752.02 25.00 -6 10 4 791.82 25.40 5 -10 -4 501.25 17.00 5 -10 -4 511.65 16.70 -5 10 4 503.95 16.80 -5 10 4 477.25 16.50 4 -10 -4 63.09 4.10 4 -10 -4 68.79 3.40 -4 10 4 67.19 3.30 3 -10 -4 1501.65 51.09 -3 -10 4 1650.13 49.50 -3 -10 4 1596.94 49.60 3 -10 -4 1637.14 50.49 3 10 -4 1653.43 49.60 -3 10 4 1618.64 50.39 -3 10 4 1641.54 50.49 3 10 -4 1615.44 49.80 2 -10 -4 893.01 29.20 -2 -10 4 913.61 28.60 -2 -10 4 927.11 28.50 2 -10 -4 951.90 29.20 -2 10 4 918.11 29.10 -2 10 4 954.40 29.30 2 10 -4 866.21 28.50 2 10 -4 918.51 28.60 -1 -10 4 237.58 8.10 1 -10 -4 247.28 8.50 1 -10 -4 236.98 8.50 -1 -10 4 236.28 8.10 1 10 -4 240.38 8.10 -1 10 4 252.47 8.60 -1 10 4 226.88 8.40 1 10 -4 243.48 8.20 0 -10 -4 1893.41 61.79 0 -10 4 2014.30 61.49 0 -10 4 1972.70 61.69 0 -10 -4 1948.41 61.79 0 10 -4 2073.79 61.69 0 10 4 2063.39 61.89 0 10 4 1998.20 61.69 0 10 -4 1988.00 61.49 -1 -10 -4 1580.34 48.70 1 -10 4 1547.25 48.60 1 10 4 1549.54 48.80 -1 10 -4 1544.75 49.20 -1 10 -4 1532.35 48.60 1 10 4 1631.24 48.70 2 -10 4 74.99 3.60 -2 -10 -4 78.99 3.50 -2 -10 -4 80.29 3.60 2 -10 4 79.09 3.60 2 10 4 73.19 3.50 2 10 4 72.79 3.50 -2 10 -4 78.79 3.50 -2 10 -4 77.49 3.70 3 -10 4 1216.58 38.70 -3 -10 -4 1252.67 38.50 3 -10 4 1236.48 38.60 -3 -10 -4 1199.98 38.30 -3 10 -4 1249.57 38.80 3 10 4 1143.79 38.20 -3 10 -4 1220.88 38.50 3 10 4 1259.87 38.40 4 -10 4 377.86 12.90 4 -10 4 372.26 13.10 -4 -10 -4 374.36 12.50 -4 -10 -4 375.16 12.70 -4 10 -4 371.16 13.10 4 10 4 383.66 12.60 -4 10 -4 373.86 12.80 4 10 4 361.36 12.50 -5 -10 -4 156.88 5.90 5 -10 4 161.98 6.40 5 -10 4 146.29 6.70 -5 10 -4 155.68 6.90 -5 10 -4 157.98 6.90 5 10 4 151.68 5.90 5 10 4 148.49 6.00 -6 -10 -4 976.10 36.30 6 -10 4 1124.79 36.40 6 -10 4 1207.68 36.80 -6 10 -4 1144.59 36.50 6 10 4 1152.08 35.20 6 -11 -4 45.20 2.90 6 -11 -4 40.10 4.00 -6 11 4 43.80 2.80 -6 11 4 40.80 4.00 5 -11 -4 272.87 10.60 5 -11 -4 284.77 10.30 -5 11 4 287.87 10.60 -5 11 4 307.27 11.90 4 -11 -4 541.05 17.40 4 -11 -4 509.15 17.60 -4 11 4 510.25 17.30 -4 11 4 531.95 17.60 3 -11 -4 -0.10 0.70 3 -11 -4 0.30 0.80 -3 11 4 1.00 0.80 3 11 -4 0.10 0.50 -3 11 4 -1.30 0.90 -2 -11 4 548.45 17.80 2 -11 -4 576.44 18.40 2 -11 -4 553.74 18.50 -2 -11 4 576.54 17.70 -2 11 4 563.74 18.50 2 11 -4 574.94 17.80 2 11 -4 546.65 17.70 -2 11 4 542.45 18.30 -1 -11 4 1333.07 41.00 -1 -11 4 1320.47 40.80 1 -11 -4 1398.16 41.40 1 -11 -4 1306.87 41.40 -1 11 4 1277.37 41.20 -1 11 4 1315.47 41.80 1 11 -4 1285.77 41.00 1 11 -4 1294.67 40.80 0 -11 -4 5.10 1.00 0 -11 4 6.70 1.40 0 -11 4 5.40 1.00 0 -11 -4 8.00 1.50 0 11 -4 8.10 1.30 0 11 4 9.30 1.40 -1 -11 -4 176.38 6.30 -1 -11 -4 176.28 6.40 1 -11 4 160.88 6.30 1 -11 4 171.78 6.30 -1 11 -4 159.88 6.30 1 11 4 162.28 6.20 1 11 4 164.88 6.20 -1 11 -4 165.08 6.20 2 -11 4 596.24 19.30 2 -11 4 601.84 19.10 -2 -11 -4 581.74 19.10 -2 -11 -4 575.74 19.00 2 11 4 568.24 19.00 -2 11 -4 606.14 19.40 2 11 4 580.54 19.00 -2 11 -4 584.34 19.10 -3 -11 -4 2.10 1.00 -3 -11 -4 1.90 0.80 3 -11 4 4.70 1.10 3 -11 4 1.80 1.10 -3 11 -4 2.50 1.00 -3 11 -4 0.60 1.00 3 11 4 0.90 0.90 3 11 4 2.00 1.00 -4 -11 -4 598.94 18.80 -4 -11 -4 557.34 18.50 4 -11 4 588.44 19.00 4 -11 4 553.44 19.20 -4 11 -4 565.04 18.90 4 11 4 581.14 18.60 -4 11 -4 601.94 19.40 4 11 4 528.25 18.50 -5 -11 -4 413.66 13.90 5 -11 4 441.06 14.60 -5 11 -4 412.46 14.40 5 11 4 393.66 13.80 5 11 4 411.66 13.90 -5 11 -4 437.76 15.00 6 -12 -4 4.50 1.20 6 -12 -4 2.60 2.30 -6 12 4 2.10 2.20 5 -12 -4 20.10 3.00 5 -12 -4 21.10 2.10 -5 12 4 23.30 2.10 4 -12 -4 102.49 5.00 4 -12 -4 106.49 4.70 -4 12 4 103.49 4.70 -4 12 4 98.29 5.00 3 -12 -4 1.00 1.00 -3 -12 4 0.80 0.50 3 -12 -4 0.70 0.90 3 12 -4 0.90 0.60 -3 12 4 -0.60 1.00 -3 12 4 1.30 1.00 -2 -12 4 106.29 4.00 2 -12 -4 100.29 4.60 -2 -12 4 107.49 4.10 2 12 -4 111.19 4.20 -2 12 4 106.19 4.60 -2 12 4 107.69 4.70 2 12 -4 104.09 4.00 1 -12 -4 9.40 1.40 1 -12 -4 10.30 1.70 -1 -12 4 10.10 1.40 -1 -12 4 8.40 1.40 -1 12 4 11.90 1.80 1 12 -4 8.00 1.50 -1 12 4 11.60 1.60 1 12 -4 8.00 1.30 0 -12 -4 3.90 1.00 0 -12 -4 3.00 1.00 0 -12 4 1.70 0.80 0 -12 4 2.10 0.90 0 12 -4 1.90 0.80 0 12 4 3.50 1.00 0 12 -4 2.10 0.80 -1 -12 -4 3.30 0.80 1 -12 4 5.30 1.10 -1 -12 -4 4.30 1.10 1 -12 4 6.40 1.20 -1 12 -4 3.40 1.00 -1 12 -4 4.50 1.00 1 12 4 5.30 1.20 1 12 4 6.20 1.10 -2 -12 -4 23.60 2.00 2 -12 4 26.60 2.30 -2 -12 -4 26.60 2.30 2 -12 4 27.40 2.40 -2 12 -4 28.80 2.30 -2 12 -4 29.30 2.30 2 12 4 31.50 2.20 2 12 4 29.80 2.30 -3 -12 -4 20.80 1.90 3 -12 4 23.40 2.30 3 -12 4 21.30 2.40 -3 -12 -4 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14 -4 1230.58 37.30 2 -14 -4 563.74 18.20 -2 -14 4 508.05 17.40 2 -14 -4 506.05 18.20 -2 -14 4 567.64 17.40 2 14 -4 533.75 17.40 -2 14 4 549.65 18.10 -2 14 4 574.14 18.30 2 14 -4 548.15 17.50 -1 -14 4 242.18 8.40 -1 -14 4 238.98 8.20 1 -14 -4 230.48 8.70 1 14 -4 236.18 8.20 1 14 -4 235.38 8.40 -1 14 4 241.98 8.70 -1 14 4 221.78 8.80 0 -14 4 921.31 30.80 0 -14 -4 954.00 31.00 0 -14 4 995.40 30.70 0 -14 -4 975.00 31.00 0 14 -4 969.30 30.60 0 14 4 922.21 30.80 0 14 -4 1012.00 30.90 0 14 4 1006.40 31.00 1 -14 4 340.77 12.00 -1 -14 -4 343.57 11.90 1 -14 4 342.87 11.90 -1 -14 -4 343.17 11.90 -1 14 -4 360.66 12.10 1 14 4 335.37 11.80 -1 14 -4 337.37 11.80 1 14 4 347.07 11.90 2 -14 4 169.38 6.60 -2 -14 -4 159.68 6.30 2 -14 4 153.28 6.90 -2 -14 -4 154.08 6.40 -2 14 -4 173.98 6.70 -2 14 -4 151.08 6.40 2 14 4 160.28 6.40 2 14 4 173.18 6.50 3 -14 4 1242.68 40.20 3 -14 4 1218.48 39.90 -3 -14 -4 1238.08 39.70 -3 -14 -4 1264.87 39.80 -3 14 -4 1275.37 40.20 3 14 4 1306.87 39.70 3 14 4 1265.87 39.50 -3 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239.48 9.10 -2 -3 -9 1106.29 37.10 -2 -3 -9 1192.18 37.50 2 -3 9 1155.08 38.20 2 -3 9 1178.48 37.30 2 3 9 1171.78 37.30 -2 3 -9 1188.08 37.60 2 3 9 1175.98 37.20 -2 3 -9 1110.99 37.20 -3 -3 -9 88.29 4.60 3 -3 9 92.29 5.40 3 -3 9 100.09 5.30 -3 -3 -9 101.59 5.70 -3 3 -9 90.99 4.90 -3 3 -9 95.29 5.70 3 3 9 102.89 4.90 3 3 9 98.09 5.70 5 -4 -9 134.19 5.90 -5 -4 9 133.09 5.70 5 -4 -9 137.69 6.80 5 4 -9 133.09 6.50 -5 4 9 143.49 7.10 5 4 -9 130.49 5.70 4 -4 -9 13.30 1.90 4 -4 -9 18.30 3.30 4 4 -9 15.30 2.70 -4 4 9 19.80 3.30 4 4 -9 14.50 2.40 -3 -4 9 438.06 14.90 -3 -4 9 430.96 14.40 3 -4 -9 427.36 14.70 3 -4 -9 410.86 14.90 3 4 -9 408.06 14.50 -3 4 9 405.26 14.60 -3 4 9 431.56 14.80 3 4 -9 436.66 14.50 2 -4 -9 584.04 19.60 2 -4 -9 564.94 19.60 -2 -4 9 590.24 19.30 -2 -4 9 615.34 19.40 2 4 -9 550.14 19.30 -2 4 9 593.74 19.60 -2 4 9 581.14 19.80 2 4 -9 589.84 19.40 1 -4 -9 2.90 1.30 -1 -4 9 3.00 1.50 1 4 -9 4.40 1.10 -1 4 9 4.10 1.30 1 4 -9 3.60 1.30 0 -4 -9 272.27 10.20 0 -4 9 290.37 10.30 0 -4 -9 272.87 10.20 0 -4 9 268.37 10.20 0 4 -9 268.47 10.10 0 4 -9 279.47 10.30 0 4 9 276.47 10.20 1 -4 9 383.66 13.50 -1 -4 -9 374.86 13.60 -1 -4 -9 379.76 13.60 -1 4 -9 393.36 13.70 1 4 9 383.16 13.60 1 4 9 392.86 13.50 -1 4 -9 373.46 13.50 -2 -4 -9 4.90 1.30 -2 -4 -9 7.20 1.90 2 -4 9 5.60 1.60 2 -4 9 9.30 1.90 2 4 9 10.60 2.10 -2 4 -9 6.80 1.80 2 4 9 7.30 1.90 -2 4 -9 7.20 1.70 -3 -4 -9 259.77 10.20 -3 -4 -9 252.17 10.10 3 -4 9 248.08 10.10 3 -4 9 240.28 9.70 -3 4 -9 236.88 9.70 3 4 9 252.37 9.60 3 4 9 250.57 10.10 -3 4 -9 258.57 10.30 4 -5 -9 4.70 1.20 4 -5 -9 4.10 1.90 4 5 -9 5.50 1.60 -4 5 9 8.30 2.20 4 5 -9 4.30 1.40 -3 -5 9 1.70 1.80 -3 -5 9 -1.70 1.30 3 -5 -9 0.40 0.80 3 -5 -9 3.70 1.60 -3 5 9 1.50 1.70 3 5 -9 1.30 1.30 3 5 -9 0.90 1.20 -3 5 9 1.70 1.10 2 -5 -9 2.10 0.90 -2 -5 9 0.50 1.10 2 -5 -9 3.30 1.40 -2 -5 9 0.60 1.40 2 5 -9 0.70 1.10 -2 5 9 2.00 1.50 2 5 -9 0.70 1.20 1 -5 -9 1.40 1.30 -1 -5 9 7.40 1.80 -1 -5 9 1.40 1.50 1 -5 -9 4.20 1.30 -1 5 9 4.60 1.60 -1 5 9 1.80 1.20 1 5 -9 5.00 1.50 0 -5 -9 56.99 3.60 0 -5 9 50.19 3.70 0 -5 -9 50.59 3.40 0 5 -9 52.09 3.50 0 5 9 51.29 3.70 0 5 -9 53.19 3.40 -1 -5 -9 12.00 2.50 1 -5 9 10.20 1.90 1 -5 9 11.00 2.00 -1 5 -9 13.20 2.20 1 5 9 11.30 2.10 -1 5 -9 11.90 2.40 2 -5 9 25.10 3.10 -2 -5 -9 32.10 3.60 -2 -5 -9 27.60 2.60 2 -5 9 28.80 3.40 -2 5 -9 29.60 3.10 2 5 9 30.40 2.70 -2 5 -9 22.20 3.10 2 5 9 25.10 3.60 -3 -5 -9 13.00 2.50 3 -5 9 12.90 2.30 3 5 9 12.20 2.50 3 5 9 11.80 2.20 -3 5 -9 10.50 2.00 -3 5 -9 14.10 2.60 -4 -6 9 0.40 1.50 -4 -6 9 0.90 1.30 4 -6 -9 1.20 1.80 4 -6 -9 1.60 1.10 4 6 -9 0.90 1.40 4 6 -9 1.70 1.30 -4 6 9 3.90 2.20 3 -6 -9 381.36 13.50 -3 -6 9 380.46 13.00 3 -6 -9 366.36 13.70 -3 -6 9 374.06 14.90 3 6 -9 389.86 13.20 -3 6 9 390.66 13.70 -3 6 9 362.36 13.30 3 6 -9 386.26 13.20 2 -6 -9 358.46 12.60 2 -6 -9 348.97 12.70 -2 -6 9 363.26 12.30 -2 6 9 354.26 12.60 -2 6 9 333.77 12.90 2 6 -9 345.07 12.20 2 6 -9 341.07 12.30 1 -6 -9 6.70 1.50 -1 -6 9 5.60 1.70 1 6 -9 4.80 1.20 1 6 -9 5.90 1.50 -1 6 9 7.10 1.60 -1 6 9 4.00 1.60 0 -6 -9 313.07 11.40 0 -6 9 300.37 11.10 0 -6 9 322.77 11.30 0 -6 -9 306.57 11.40 0 6 -9 292.67 11.10 0 6 -9 317.97 11.30 0 6 9 298.77 11.30 -1 -6 -9 377.26 13.40 -1 -6 -9 393.16 13.60 1 -6 9 366.86 13.30 1 -6 9 367.56 13.40 -1 6 -9 390.36 13.60 -1 6 -9 366.06 13.30 1 6 9 369.66 13.40 2 -6 9 3.10 1.50 -2 -6 -9 2.50 1.10 -2 -6 -9 4.70 1.90 2 -6 9 6.20 1.90 -2 6 -9 3.10 1.40 2 6 9 3.60 1.90 4 -7 -9 1114.39 36.60 -4 -7 9 1105.79 35.60 4 -7 -9 1133.89 36.40 -4 7 9 1170.98 36.50 4 7 -9 1137.29 35.60 4 7 -9 1084.99 35.70 3 -7 -9 347.67 13.30 3 -7 -9 366.66 13.10 -3 -7 9 372.46 12.70 3 7 -9 359.06 12.60 3 7 -9 383.96 12.70 -3 7 9 341.67 12.90 -3 7 9 364.46 13.30 2 -7 -9 377.86 13.40 -2 -7 9 389.86 13.00 -2 -7 9 386.06 13.10 2 -7 -9 348.67 13.30 2 7 -9 364.46 12.90 -2 7 9 342.97 13.10 2 7 -9 389.36 13.10 -2 7 9 371.46 13.40 1 -7 -9 1366.56 45.70 1 -7 -9 1477.65 45.80 -1 -7 9 1507.35 45.40 -1 -7 9 1415.86 45.40 1 7 -9 1286.67 45.30 -1 7 9 1498.65 45.70 1 7 -9 1502.65 45.60 0 -7 9 452.65 15.10 0 -7 -9 402.66 15.60 0 -7 9 420.16 14.90 0 -7 -9 436.16 15.20 0 7 -9 432.86 15.10 0 7 -9 425.26 15.00 0 7 9 454.25 15.40 -1 -7 -9 297.87 11.20 1 -7 9 293.27 11.00 -1 -7 -9 286.37 10.90 1 -7 9 291.47 10.90 1 7 9 295.77 11.10 -1 7 -9 308.57 11.10 -1 7 -9 289.87 10.90 2 -7 9 1126.09 36.90 -2 -7 -9 1164.88 37.00 -2 -7 -9 1133.89 37.00 2 -7 9 1104.09 36.90 2 7 9 1138.19 36.70 -2 7 -9 1150.78 37.20 2 7 9 1184.68 37.00 3 -8 -9 626.14 21.00 3 -8 -9 598.54 21.30 -3 -8 9 604.14 20.30 -3 8 9 634.94 21.10 3 8 -9 648.84 20.40 3 8 -9 655.93 20.50 -3 8 9 563.24 20.70 -2 -8 9 651.93 20.40 2 -8 -9 569.34 23.10 -2 -8 9 624.24 20.40 2 -8 -9 623.24 20.90 2 8 -9 585.14 20.30 2 8 -9 649.34 20.50 -2 8 9 587.34 20.70 -2 8 9 629.14 20.90 1 -8 -9 23.00 3.30 1 -8 -9 24.10 3.00 -1 -8 9 26.40 3.30 -1 -8 9 24.10 2.50 1 8 -9 24.80 2.50 1 8 -9 20.90 2.80 -1 8 9 26.60 3.20 0 -8 -9 562.34 18.90 0 -8 9 525.55 18.50 0 -8 -9 519.95 18.70 0 -8 9 571.14 18.60 0 8 -9 533.45 18.50 0 8 9 562.64 18.70 0 8 -9 558.14 18.70 1 -8 9 513.45 17.90 1 -8 9 544.35 18.10 -1 -8 -9 542.15 18.20 -1 -8 -9 492.05 17.90 -1 8 -9 524.05 17.90 -1 8 -9 526.65 18.10 1 8 9 524.35 18.80 2 -8 9 1.80 2.10 -2 -8 -9 2.50 2.00 -2 8 -9 1.00 1.70 -2 8 -9 4.10 1.60 2 8 9 4.10 2.30 2 8 9 5.80 1.90 -3 -9 9 35.30 3.10 3 -9 -9 33.60 4.10 3 -9 -9 37.40 3.10 3 9 -9 35.90 3.20 -3 9 9 31.70 4.20 3 9 -9 35.30 3.10 -3 9 9 36.90 4.20 -2 -9 9 66.99 3.90 2 -9 -9 57.79 4.40 2 -9 -9 66.69 4.20 2 9 -9 56.19 3.90 -2 9 9 62.69 4.10 -2 9 9 63.19 4.50 2 9 -9 68.19 4.00 1 -9 -9 113.19 5.60 -1 -9 9 111.59 5.50 -1 -9 9 104.39 5.00 1 -9 -9 97.09 5.30 -1 9 9 105.09 5.50 -1 9 9 97.59 5.40 1 9 -9 100.59 5.20 1 9 -9 108.39 5.10 0 -9 -9 66.39 4.50 0 -9 9 61.09 3.70 0 -9 -9 62.69 4.00 0 -9 9 63.59 4.40 0 9 9 59.89 4.10 0 9 -9 69.59 3.90 0 9 -9 63.69 4.10 0 9 9 64.89 4.80 1 -9 9 158.08 7.20 -1 -9 -9 151.38 7.10 1 -9 9 170.18 9.00 -1 -9 -9 158.38 7.20 -1 9 -9 149.79 6.80 -1 9 -9 142.39 6.80 -2 -10 9 206.78 8.20 2 -10 -9 217.78 8.90 2 -10 -9 209.08 9.00 -2 10 9 200.18 8.80 2 10 -9 199.48 8.20 -2 10 9 221.88 9.10 2 10 -9 217.58 8.30 -1 -10 9 7.70 2.10 1 -10 -9 8.80 2.00 1 -10 -9 6.80 1.80 -1 10 9 4.60 1.90 1 10 -9 11.60 2.40 1 10 -9 6.00 1.80 -1 10 9 7.30 2.10 0 -10 -9 146.69 6.90 0 -10 9 146.29 6.80 0 -10 -9 135.39 6.80 0 10 -9 135.19 6.20 0 10 9 136.69 6.50 0 10 -9 140.69 6.40 0 10 9 141.09 7.00 -4 0 10 0.30 1.60 4 0 -10 2.70 1.20 -4 0 10 3.10 2.20 4 0 -10 3.90 2.00 3 0 -10 960.70 30.00 3 0 -10 952.70 29.80 -3 0 10 823.32 30.60 -3 0 10 930.31 29.80 2 0 -10 789.72 25.90 -2 0 10 815.82 25.90 2 0 -10 792.92 26.00 -2 0 10 754.32 25.80 1 0 -10 26.70 2.50 -1 0 10 31.10 3.30 -1 0 10 27.10 2.60 1 0 -10 27.90 3.20 0 0 10 415.26 14.70 0 0 10 423.16 14.80 0 0 -10 419.66 14.80 0 0 -10 417.86 14.80 1 0 10 577.54 19.50 1 0 10 553.54 19.40 -1 0 -10 584.44 19.60 -1 0 -10 563.74 19.50 2 0 10 25.20 3.40 2 0 10 23.20 3.70 -2 0 -10 28.90 3.80 -2 0 -10 28.30 3.20 4 -1 -10 559.74 19.60 -4 -1 10 544.95 19.30 4 -1 -10 584.24 19.30 4 1 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-2 -10 8.40 2.20 4 2 -10 7.00 1.70 4 2 -10 9.90 2.20 -3 -2 10 103.39 5.40 -3 -2 10 98.99 4.90 3 -2 -10 105.99 5.00 3 -2 -10 105.69 5.70 3 2 -10 109.29 5.10 -3 2 10 92.49 4.90 3 2 -10 108.29 5.50 2 -2 -10 18.60 2.10 2 -2 -10 18.20 3.20 -2 -2 10 15.80 3.20 2 2 -10 17.00 2.90 2 2 -10 14.30 2.20 -1 -2 10 11.30 1.70 1 -2 -10 11.00 2.00 1 -2 -10 14.50 2.20 -1 -2 10 11.60 2.10 -1 2 10 11.50 2.20 -1 2 10 15.50 3.00 1 2 -10 13.60 2.10 0 -2 10 5.40 1.90 0 -2 -10 6.50 2.00 0 -2 -10 6.00 1.50 0 2 10 7.60 1.80 0 2 -10 7.30 1.80 0 2 -10 6.10 1.50 0 2 10 6.10 1.80 -1 -2 -10 5.60 1.70 1 -2 10 2.70 1.80 1 -2 10 2.90 1.60 -1 -2 -10 2.70 1.70 1 2 10 1.30 1.60 1 2 10 3.60 1.70 -1 2 -10 3.00 1.40 2 -2 10 3.60 2.00 -2 -2 -10 0.00 1.50 -2 -2 -10 0.60 1.80 -2 2 -10 2.30 1.90 2 2 10 2.70 1.60 2 2 10 -1.80 2.00 -2 2 -10 0.70 1.60 -3 -3 10 28.00 3.70 3 -3 -10 27.40 2.50 3 -3 -10 34.80 3.80 -3 -3 10 31.40 3.00 3 3 -10 28.70 2.90 3 3 -10 35.90 3.50 -3 3 10 26.10 2.70 2 -3 -10 94.69 5.20 2 -3 -10 100.69 4.80 -2 -3 10 89.69 4.50 2 3 -10 102.69 5.20 2 3 -10 100.99 4.80 -2 3 10 91.99 4.60 -1 -3 10 93.19 4.80 1 -3 -10 96.19 5.20 1 -3 -10 104.99 4.90 -1 -3 10 99.19 5.30 -1 3 10 101.19 4.90 -1 3 10 98.69 5.30 1 3 -10 100.79 4.90 1 3 -10 95.69 5.10 0 -3 10 6.80 1.40 0 -3 -10 8.70 2.90 0 -3 -10 8.40 1.70 0 -3 10 3.80 1.90 0 3 -10 7.20 1.80 0 3 10 5.00 1.60 0 3 10 8.60 1.90 -1 -3 -10 89.99 4.90 -1 -3 -10 94.99 5.30 1 -3 10 97.49 5.40 1 -3 10 79.59 4.80 -1 3 -10 100.79 5.30 1 3 10 95.19 5.30 1 3 10 106.69 5.30 3 -4 -10 353.86 12.90 -3 -4 10 359.66 12.80 -3 -4 10 338.07 12.80 3 -4 -10 352.36 13.30 -3 4 10 386.66 14.30 -3 4 10 382.86 13.30 3 4 -10 346.47 12.80 2 -4 -10 437.06 15.30 -2 -4 10 431.46 15.20 2 -4 -10 441.16 15.10 -2 -4 10 419.66 14.80 2 4 -10 413.66 14.90 -2 4 10 426.06 15.00 1 -4 -10 16.60 2.40 1 -4 -10 12.00 2.20 -1 -4 10 13.30 2.00 -1 4 10 15.40 2.50 1 4 -10 9.50 1.90 1 4 -10 16.50 2.30 0 -4 -10 621.34 21.20 0 -4 -10 637.84 21.30 0 -4 10 592.24 21.00 0 -4 10 643.74 21.20 0 4 -10 610.24 21.10 0 4 10 650.23 21.20 0 4 10 633.14 21.20 0 4 -10 633.14 21.30 -1 -4 -10 673.23 22.80 1 -4 10 666.93 22.90 -1 -4 -10 663.13 22.70 1 -4 10 689.63 22.80 1 4 10 669.83 22.60 -1 4 -10 686.43 22.90 1 4 10 674.83 22.80 3 -5 -10 39.80 3.50 -3 -5 10 34.80 3.20 3 -5 -10 32.20 4.10 -3 5 10 39.00 4.30 3 5 -10 32.10 3.30 3 5 -10 26.90 3.50 2 -5 -10 238.18 9.50 2 -5 -10 232.58 9.00 -2 -5 10 234.78 9.10 -2 -5 10 225.18 8.70 2 5 -10 228.78 8.90 2 5 -10 225.08 9.80 -2 5 10 216.48 8.80 -1 -5 10 842.62 27.00 1 -5 -10 884.31 28.30 -1 -5 10 782.52 26.80 1 -5 -10 818.32 27.20 1 5 -10 816.72 27.10 1 5 -10 824.72 27.00 -1 5 10 792.52 27.10 0 -5 10 344.07 12.40 0 -5 -10 325.27 12.30 0 -5 -10 333.67 12.30 0 -5 10 308.87 12.00 0 5 -10 340.57 12.30 0 5 10 334.87 12.40 0 5 -10 329.37 12.20 0 5 10 338.67 12.20 -1 -5 -10 252.97 10.00 -1 -5 -10 241.18 9.70 1 -5 10 258.97 10.10 1 5 10 242.78 9.60 1 5 10 242.98 10.00 2 -6 -10 182.48 7.80 2 -6 -10 182.48 9.00 -2 -6 10 190.78 7.60 -2 -6 10 197.38 8.10 -2 6 10 197.98 8.30 2 6 -10 179.18 7.80 2 6 -10 188.08 7.80 -2 6 10 203.68 9.60 -1 -6 10 3.70 2.10 -1 -6 10 3.90 1.30 1 -6 -10 4.50 1.80 1 -6 -10 3.80 1.50 1 6 -10 7.80 2.00 -1 6 10 4.50 1.80 0 -6 -10 314.27 12.40 0 -6 10 354.36 12.60 0 -6 -10 353.56 12.70 0 6 10 328.17 12.50 0 6 -10 332.97 12.50 0 6 -10 345.57 12.70 -2 -7 10 29.90 4.00 -1 -7 10 43.80 4.40 1 -7 -10 41.90 3.60 1 -7 -10 40.10 3.80 -1 7 10 47.40 4.00 -1 7 10 32.70 3.50 1 7 -10 38.60 3.90 1 7 -10 32.40 3.20 0 -7 10 10.80 2.60 ; _shelx_hkl_checksum 19368 _shelx_res_file ; TITL mo_1407lp77_0m in P2(1)/c mo_1407lp77_0m_a.res created by SHELXL-2018/3 at 15:41:16 on 04-Apr-2019 REM Solution 1 R1 0.042 Rweak 0.002, Alpha = 0.0204 in P2(1)/c CELL 0.71073 6.4849 14.7539 8.3224 90 97.295 90 ZERR 4 0.0003 0.0007 0.0004 0 0.0013 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Mo N O UNIT 12 48 4 8 16 EQIV $1 2-X,0.5+Y,0.5-Z EQIV $2 +X,0.5-Y,-0.5+Z EQIV $3 -1+X,+Y,+Z EQIV $4 -1+X,0.5-Y,-0.5+Z L.S. 10 PLAN 12 SIZE 0.3 0.45 0.55 TEMP -173.15 HTAB N1 O1 HTAB N1 O2_$1 HTAB N1 O3_$2 HTAB N2 O1_$3 HTAB N2 O1_$4 HTAB N2 O4 BOND BOND $H LIST 6 MORE -1 CONF fmap 2 acta 52 REM REM REM WGHT 0.013500 1.069900 FVAR 0.53324 N1 4 0.816850 0.432134 0.264361 11.00000 0.00957 0.00806 = 0.01099 -0.00037 0.00004 0.00030 AFIX 137 H1A 2 0.810512 0.429665 0.154588 11.00000 -1.20000 H1B 2 0.855824 0.377091 0.307292 11.00000 -1.20000 H1C 2 0.911423 0.474723 0.303924 11.00000 -1.20000 AFIX 0 N2 4 0.251350 0.277001 0.087321 11.00000 0.00872 0.01096 = 0.00972 0.00038 -0.00086 0.00036 AFIX 137 H2A 2 0.183145 0.271475 -0.014722 11.00000 -1.20000 H2B 2 0.157872 0.275641 0.160109 11.00000 -1.20000 H2C 2 0.342784 0.230364 0.107595 11.00000 -1.20000 AFIX 0 C1 1 0.607943 0.456639 0.309160 11.00000 0.01079 0.01181 = 0.01433 -0.00421 0.00141 0.00189 AFIX 23 H1D 2 0.554783 0.510294 0.245464 11.00000 -1.20000 H1E 2 0.622845 0.473537 0.425179 11.00000 -1.20000 AFIX 0 C2 1 0.450650 0.380387 0.279645 11.00000 0.01136 0.01351 = 0.00910 -0.00099 0.00051 -0.00102 AFIX 23 H2D 2 0.332328 0.393725 0.340245 11.00000 -1.20000 H2E 2 0.516258 0.323603 0.324156 11.00000 -1.20000 AFIX 0 C3 1 0.366627 0.364831 0.102056 11.00000 0.01079 0.01119 = 0.01037 0.00088 -0.00053 -0.00131 AFIX 23 H3A 2 0.272418 0.415035 0.062280 11.00000 -1.20000 H3B 2 0.482908 0.363095 0.035692 11.00000 -1.20000 AFIX 0 MO 3 0.832965 0.146626 0.258171 11.00000 0.00632 0.00583 = 0.00786 0.00027 -0.00030 0.00055 O1 5 0.969854 0.251428 0.307073 11.00000 0.01018 0.00902 = 0.01220 0.00014 -0.00051 -0.00066 O2 5 0.965238 0.085346 0.122447 11.00000 0.01681 0.01350 = 0.01255 -0.00168 0.00166 0.00370 O3 5 0.830288 0.082871 0.435889 11.00000 0.02433 0.01396 = 0.01309 0.00397 0.00435 -0.00041 O4 5 0.576840 0.167152 0.170039 11.00000 0.01036 0.01449 = 0.02703 -0.00144 -0.00511 0.00210 HKLF 4 REM mo_1407lp77_0m in P2(1)/c REM wR2 = 0.0405, GooF = S = 1.111, Restrained GooF = 1.111 for all data REM R1 = 0.0160 for 1780 Fo > 4sig(Fo) and 0.0164 for all 1813 data REM 93 parameters refined using 0 restraints END WGHT 0.0135 1.0699 REM Highest difference peak 0.694, deepest hole -0.478, 1-sigma level 0.078 Q1 1 0.8321 0.5588 0.2524 11.00000 0.05 0.69 Q2 1 0.5049 0.1462 0.2332 11.00000 0.05 0.62 Q3 1 0.4198 0.3713 0.1949 11.00000 0.05 0.39 Q4 1 0.5301 0.4207 0.2807 11.00000 0.05 0.30 Q5 1 0.6324 0.1813 0.2460 11.00000 0.05 0.28 Q6 1 0.3189 0.3248 0.0947 11.00000 0.05 0.27 Q7 1 0.9931 0.0965 0.0762 11.00000 0.05 0.26 Q8 1 0.9978 0.1150 0.1838 11.00000 0.05 0.25 Q9 1 0.7076 0.4465 0.2939 11.00000 0.05 0.25 Q10 1 0.9669 0.0615 0.1166 11.00000 0.05 0.25 Q11 1 0.9621 0.1243 0.1438 11.00000 0.05 0.24 Q12 1 0.8674 0.0862 0.1106 11.00000 0.05 0.23 ; _shelx_res_checksum 83232 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 N N1 0.8168(2) 0.43213(10) 0.26436(16) 0.0097(3) Uani d 1 H H1A 0.810512 0.429665 0.154588 0.012 Uiso calc 1 H H1B 0.855824 0.377091 0.307292 0.012 Uiso calc 1 H H1C 0.911423 0.474723 0.303924 0.012 Uiso calc 1 N N2 0.2514(2) 0.27700(9) 0.08732(17) 0.0100(3) Uani d 1 H H2A 0.183145 0.271475 -0.014722 0.012 Uiso calc 1 H H2B 0.157872 0.275641 0.160109 0.012 Uiso calc 1 H H2C 0.342784 0.230364 0.107595 0.012 Uiso calc 1 C C1 0.6079(3) 0.45664(11) 0.3092(2) 0.0123(3) Uani d 1 H H1D 0.554783 0.510294 0.245464 0.015 Uiso calc 1 H H1E 0.622845 0.473537 0.425179 0.015 Uiso calc 1 C C2 0.4506(3) 0.38039(12) 0.2796(2) 0.0114(3) Uani d 1 H H2D 0.332328 0.393725 0.340245 0.014 Uiso calc 1 H H2E 0.516258 0.323603 0.324156 0.014 Uiso calc 1 C C3 0.3666(3) 0.36483(11) 0.1021(2) 0.0109(3) Uani d 1 H H3A 0.272418 0.415035 0.062280 0.013 Uiso calc 1 H H3B 0.482908 0.363095 0.035692 0.013 Uiso calc 1 Mo Mo 0.83296(2) 0.14663(2) 0.25817(2) 0.00677(6) Uani d 1 O O1 0.96985(18) 0.25143(8) 0.30707(14) 0.0106(2) Uani d 1 O O2 0.9652(2) 0.08535(8) 0.12245(15) 0.0143(2) Uani d 1 O O3 0.8303(2) 0.08287(9) 0.43589(15) 0.0170(3) Uani d 1 O O4 0.5768(2) 0.16715(9) 0.17004(17) 0.0179(3) 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 N1 0.0096(6) 0.0081(6) 0.0110(7) 0.0003(5) 0.0000(5) -0.0004(5) N2 0.0087(6) 0.0110(6) 0.0097(6) 0.0004(5) -0.0009(5) 0.0004(5) C1 0.0108(7) 0.0118(7) 0.0143(8) 0.0019(6) 0.0014(6) -0.0042(6) C2 0.0114(7) 0.0135(8) 0.0091(7) -0.0010(6) 0.0005(6) -0.0010(6) C3 0.0108(7) 0.0112(7) 0.0104(8) -0.0013(6) -0.0005(6) 0.0009(6) Mo 0.00632(8) 0.00583(8) 0.00786(8) 0.00055(4) -0.00030(5) 0.00027(4) O1 0.0102(5) 0.0090(5) 0.0122(5) -0.0007(4) -0.0005(4) 0.0001(4) O2 0.0168(6) 0.0135(6) 0.0126(6) 0.0037(5) 0.0017(5) -0.0017(5) O3 0.0243(7) 0.0140(6) 0.0131(6) -0.0004(5) 0.0044(5) 0.0040(5) O4 0.0104(6) 0.0145(6) 0.0270(7) 0.0021(5) -0.0051(5) -0.0014(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Mo Mo -1.6832 0.6857 '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 _geom_angle_publ_flag H1A N1 H1B 109.5 ? H1A N1 H1C 109.5 ? H1B N1 H1C 109.5 ? C1 N1 H1A 109.5 ? C1 N1 H1B 109.5 ? C1 N1 H1C 109.5 ? H2A N2 H2B 109.5 ? H2A N2 H2C 109.5 ? H2B N2 H2C 109.5 ? C3 N2 H2A 109.5 ? C3 N2 H2B 109.5 ? C3 N2 H2C 109.5 ? N1 C1 H1D 109.0 ? N1 C1 H1E 109.0 ? N1 C1 C2 113.10(13) ? H1D C1 H1E 107.8 ? C2 C1 H1D 109.0 ? C2 C1 H1E 109.0 ? C1 C2 H2D 108.6 ? C1 C2 H2E 108.6 ? C1 C2 C3 114.72(14) ? H2D C2 H2E 107.6 ? C3 C2 H2D 108.6 ? C3 C2 H2E 108.6 ? N2 C3 C2 108.87(13) ? N2 C3 H3A 109.9 ? N2 C3 H3B 109.9 ? C2 C3 H3A 109.9 ? C2 C3 H3B 109.9 ? H3A C3 H3B 108.3 ? O2 Mo O1 108.69(6) y O2 Mo O3 108.94(6) y O2 Mo O4 109.52(6) y O3 Mo O1 109.06(6) y O4 Mo O1 111.04(6) y O4 Mo O3 109.55(7) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 H1A 0.9100 ? N1 H1B 0.9100 ? N1 H1C 0.9100 ? N1 C1 1.494(2) ? N2 H2A 0.9100 ? N2 H2B 0.9100 ? N2 H2C 0.9100 ? N2 C3 1.493(2) ? C1 H1D 0.9900 ? C1 H1E 0.9900 ? C1 C2 1.518(2) ? C2 H2D 0.9900 ? C2 H2E 0.9900 ? C2 C3 1.526(2) ? C3 H3A 0.9900 ? C3 H3B 0.9900 ? Mo O1 1.8035(12) y Mo O2 1.7536(12) y Mo O3 1.7548(12) y Mo O4 1.7547(13) y 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 O3 4_565 0.91 1.85 2.7550(19) 172.6 yes N1 H1B O1 . 0.91 2.00 2.8512(18) 155.9 yes N1 H1C O2 2_755 0.91 1.89 2.7670(19) 162.5 yes N2 H2A O1 4_465 0.91 1.93 2.8048(18) 162.0 yes N2 H2B O1 1_455 0.91 1.87 2.7690(18) 170.2 yes N2 H2C O4 . 0.91 1.80 2.6808(19) 161.9 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 N1 C1 C2 C3 -74.84(18) C1 C2 C3 N2 167.95(13) _cod_database_fobs_code 1550896