#------------------------------------------------------------------------------ #$Date: 2026-10-02 23:14:33 +0200 (Fri, 02 Oct 2026) $ #$Revision: 306939 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023587.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_2023587 loop_ _publ_author_name 'Mertsalov, Dimitriy F.' 'Schevnikov, Dimitriy M.' 'Khrustalev, Victor N.' 'H\"okelek, Tuncer' 'Belay, Alebel N.' 'Hasanov, Khudayar I.' 'Mahmudov, Ibadulla H.' _publ_section_title ; Synthesis and structure of 1,1-bis(furan-2-ylmethyl)-3-phenylurea ; _journal_coeditor_code HB8256 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989026010029 _journal_volume 82 _journal_year 2026 _chemical_formula_iupac 'C17 H16 N2 O3' _chemical_formula_moiety 'C17 H16 N2 O3' _chemical_formula_sum 'C17 H16 N2 O3' _chemical_formula_weight 296.32 _chemical_name_systematic ; 1,1-Bis(furan-2-ylmethyl)-3-phenylurea ; _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 difmap _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 90 _cell_angle_beta 92.8316(8) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.1286(2) _cell_length_b 14.76143(13) _cell_length_c 9.97556(8) _cell_measurement_reflns_used 21717 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.78 _cell_measurement_theta_min 2.25 _cell_volume 2960.39(5) _computing_cell_refinement ; CrysAlisPro 1.171.41.117a (Rigaku OD, 2024) ; _computing_data_collection ; CrysAlisPro 1.171.41.117a (Rigaku OD, 2024) ; _computing_data_reduction ; CrysAlisPro 1.171.41.117a (Rigaku OD, 2024) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean '\f and \w' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'micro-focus sealed X-ray tube' _diffrn_measurement_method 'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_unetI/netI 0.0314 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 34327 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.938 _diffrn_reflns_theta_min 2.198 _exptl_absorpt_coefficient_mu 0.756 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.708 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2024) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.330 _exptl_crystal_description plate _exptl_crystal_F_000 1248 _exptl_crystal_size_max 0.390 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.090 _refine_diff_density_max 0.587 _refine_diff_density_min -0.495 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 439 _refine_ls_number_reflns 6425 _refine_ls_number_restraints 20 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0713 _refine_ls_R_factor_gt 0.0676 _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^)+(0.0530P)^2^+5.9310P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1792 _refine_ls_wR_factor_ref 0.1813 _reflns_number_gt 5840 _reflns_number_total 6425 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8256.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2023587 _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 0.757 _shelx_estimated_absorpt_t_max 0.935 _shelx_hkl_file ; 0 0 1 0.35 0.18 0 0 1 -0.05 0.23 0 0 2 4821.40 180.85 0 0 2 4829.10 181.21 0 0 3 -0.12 0.44 0 0 3 0.83 0.72 0 0 4 65.80 3.24 0 0 4 60.22 3.85 0 0 4 55.83 4.29 0 0 5 -0.30 0.85 0 0 5 -0.08 0.22 0 0 6 227.07 12.70 0 0 6 239.33 9.58 0 0 7 -0.50 0.51 0 0 8 33.31 2.34 0 0 8 45.40 2.48 0 0 8 46.70 2.42 0 0 8 38.90 2.47 0 0 8 36.14 2.49 0 0 8 36.28 2.47 0 0 8 50.36 2.60 0 0 9 -0.14 0.53 0 0 9 -0.44 0.59 0 0 9 0.74 0.59 0 0 9 -0.19 0.54 0 0 9 -0.09 0.65 0 0 9 0.08 0.43 0 0 9 0.09 0.55 0 0 9 -0.08 0.58 0 0 10 27.38 1.75 0 0 10 23.15 1.69 0 0 10 26.42 1.82 0 0 10 25.52 1.78 0 0 10 24.60 1.66 0 0 10 28.56 1.67 0 0 10 26.07 1.83 0 0 10 27.38 1.70 0 0 11 0.47 0.39 0 0 11 0.06 0.39 0 0 11 -0.11 0.43 0 0 11 -0.36 0.48 0 0 11 -0.32 0.44 0 0 12 0.48 0.31 0 0 12 1.04 0.32 0 0 12 0.18 0.33 0 1 0 0.13 0.11 0 -1 1 4.35 0.48 0 -1 1 4.93 0.35 0 -1 1 3.64 0.53 0 1 1 4.75 0.57 0 -1 2 161.09 6.73 0 1 2 167.97 7.36 0 1 2 168.69 7.39 0 1 3 88.56 4.82 0 -1 3 88.33 4.02 0 1 3 81.37 4.85 0 1 4 10.93 1.63 0 -1 4 10.30 1.02 0 1 4 6.65 1.54 0 1 5 3.19 1.01 0 1 5 2.40 1.14 0 1 5 2.64 0.59 0 1 6 26.75 3.54 0 1 6 28.18 1.69 0 -1 6 27.04 1.67 0 1 7 244.90 9.99 0 -1 8 353.28 14.21 0 1 8 347.39 14.11 0 1 8 369.97 14.32 0 1 8 355.98 14.20 0 -1 8 350.58 14.15 0 -1 8 356.44 14.16 0 1 8 350.93 14.01 0 1 8 351.33 14.16 0 -1 8 359.76 14.27 0 -1 8 353.70 14.14 0 1 8 347.98 13.96 0 -1 8 358.13 14.21 0 -1 9 162.58 6.66 0 1 9 152.72 6.48 0 -1 9 145.05 6.62 0 1 9 168.28 6.73 0 -1 9 152.03 6.72 0 -1 9 144.97 6.57 0 1 9 137.17 6.54 0 1 9 171.02 6.67 0 -1 9 160.00 6.71 0 1 9 143.26 6.36 0 -1 9 150.30 6.70 0 -1 9 141.73 6.44 0 1 9 167.14 6.84 0 -1 10 11.97 1.02 0 -1 10 11.35 1.13 0 -1 10 10.65 1.13 0 -1 10 11.33 0.95 0 1 10 9.20 1.16 0 -1 10 11.95 1.13 0 -1 10 10.06 1.07 0 1 10 9.72 1.09 0 1 10 10.63 1.00 0 1 10 11.14 1.09 0 -1 10 11.39 1.24 0 1 11 14.42 1.12 0 -1 11 11.91 1.04 0 -1 11 10.32 0.97 0 1 11 10.40 0.96 0 -1 11 10.35 0.92 0 1 11 14.36 0.99 0 -1 11 17.01 1.12 0 1 12 0.41 0.35 0 -1 12 0.26 0.26 0 1 12 0.57 0.31 0 2 0 1544.97 58.24 0 -2 1 247.07 10.04 0 2 1 270.33 10.32 0 2 1 256.72 9.83 0 -2 1 238.32 9.78 0 -2 1 233.85 9.67 0 -2 2 3622.08 134.91 0 2 2 3713.20 135.29 0 -2 2 3568.93 135.24 0 -2 2 3548.70 134.36 0 -2 3 77.04 4.47 0 2 3 72.77 4.43 0 -2 3 69.82 3.68 0 2 3 80.59 4.61 0 2 4 30.63 3.05 0 -2 4 35.18 3.23 0 -2 4 35.74 2.31 0 -2 5 55.04 4.79 0 2 5 60.33 4.81 0 2 5 54.04 4.47 0 2 6 5.13 0.72 0 -2 6 4.52 1.71 0 2 6 4.11 1.81 0 -2 6 5.89 0.77 0 2 6 6.77 1.67 0 2 7 6.92 0.92 0 -2 7 7.62 0.96 0 2 8 9.26 1.03 0 -2 8 9.50 0.99 0 2 8 10.09 0.93 0 -2 8 7.36 0.99 0 -2 8 9.83 1.02 0 -2 8 9.27 1.08 0 2 8 7.61 0.99 0 2 8 7.98 0.83 0 -2 8 8.55 1.01 0 2 8 8.64 1.05 0 -2 8 8.99 1.10 0 -2 8 9.07 1.01 0 -2 8 8.95 1.07 0 2 8 8.89 0.97 0 2 9 36.44 1.99 0 -2 9 35.29 2.13 0 -2 9 30.82 2.20 0 2 9 30.18 2.10 0 2 9 25.97 1.84 0 -2 9 23.77 1.72 0 -2 9 25.46 1.84 0 2 9 44.02 2.35 0 -2 9 41.86 2.27 0 -2 9 28.96 1.95 0 2 9 30.85 2.12 0 -2 9 28.61 1.97 0 2 9 34.22 1.83 0 -2 9 32.66 2.08 0 2 9 25.16 1.65 0 -2 9 26.09 1.87 0 -2 9 24.42 1.78 0 -2 10 7.66 0.80 0 2 10 6.95 0.93 0 -2 10 8.78 0.92 0 2 10 8.57 1.00 0 -2 10 7.37 0.98 0 -2 10 7.93 0.82 0 -2 10 6.65 0.88 0 2 10 7.89 0.83 0 -2 10 8.58 1.01 0 -2 10 7.09 0.89 0 -2 10 8.40 0.92 0 2 10 8.81 1.04 0 2 10 6.52 0.80 0 2 11 23.00 1.39 0 -2 11 21.05 1.37 0 -2 11 22.05 1.36 0 -2 11 19.04 1.30 0 -2 11 22.09 1.34 0 2 11 19.91 1.40 0 2 11 21.72 1.37 0 2 12 0.42 0.30 0 -2 12 0.11 0.28 0 3 0 0.16 0.37 0 -3 1 0.66 0.32 0 3 1 0.10 0.31 0 -3 1 -0.11 0.49 0 3 1 0.24 0.57 0 3 2 21.72 2.02 0 -3 2 22.39 1.81 0 -3 2 19.15 1.69 0 3 2 21.72 1.77 0 -3 2 22.23 1.37 0 -3 3 82.16 4.43 0 3 3 90.58 4.94 0 -3 3 79.42 4.73 0 3 4 32.33 3.18 0 -3 4 31.02 2.33 0 3 4 35.18 3.18 0 3 5 9.69 1.86 0 3 5 9.46 1.96 0 -3 5 9.56 1.96 0 3 6 4.62 1.74 0 -3 6 4.46 2.27 0 3 6 10.30 2.62 0 3 6 12.08 1.03 0 -3 6 9.55 1.05 0 3 7 3.80 0.82 0 -3 7 3.72 0.81 0 3 8 89.76 4.10 0 -3 8 92.54 4.37 0 3 8 92.22 4.34 0 -3 8 88.53 4.20 0 3 8 92.83 4.35 0 -3 8 89.77 4.12 0 3 8 86.35 4.26 0 -3 8 89.67 4.25 0 3 8 85.13 4.20 0 3 8 89.12 4.00 0 3 8 84.68 4.36 0 -3 8 92.76 4.26 0 -3 8 92.63 4.23 0 -3 8 93.12 4.36 0 -3 8 91.22 4.24 0 3 9 5.54 0.79 0 -3 9 5.30 0.70 0 3 9 3.36 0.78 0 -3 9 2.81 0.78 0 3 9 5.33 0.66 0 -3 9 3.33 0.70 0 -3 9 3.56 0.84 0 3 9 4.14 0.83 0 -3 9 4.21 0.81 0 -3 9 4.98 0.77 0 -3 9 4.28 0.75 0 3 9 6.19 0.75 0 3 10 107.50 4.79 0 -3 10 112.49 5.09 0 -3 10 115.71 5.05 0 -3 10 111.14 4.93 0 -3 10 113.99 5.08 0 3 10 121.55 5.11 0 -3 10 118.44 5.02 0 3 10 118.44 5.25 0 -3 10 118.79 5.11 0 -3 10 114.47 5.00 0 3 10 107.65 4.98 0 -3 11 2.53 0.53 0 -3 11 4.55 0.71 0 3 11 3.48 0.67 0 -3 11 7.15 0.74 0 3 11 4.72 0.70 0 -3 11 3.02 0.56 0 -3 11 6.10 0.76 0 3 11 2.43 0.52 0 3 12 1.23 0.29 0 -3 12 1.43 0.29 0 3 12 0.88 0.31 0 4 0 3984.35 149.91 0 4 1 1596.36 59.90 0 4 -1 1537.38 58.92 0 -4 2 2.28 0.51 0 4 2 2.38 0.65 0 -4 2 1.18 0.57 0 4 2 3.48 1.00 0 4 -2 2.64 0.40 0 -4 3 33.41 1.87 0 -4 3 31.36 2.58 0 4 3 34.98 2.80 0 -4 3 30.12 2.67 0 4 4 230.35 11.41 0 -4 4 200.24 10.43 0 4 4 221.86 10.58 0 4 5 240.29 12.60 0 -4 5 211.88 11.75 0 4 5 250.47 12.05 0 -4 6 24.91 1.63 0 4 6 31.94 1.73 0 4 6 25.40 3.57 0 -4 7 23.52 1.58 0 4 7 22.89 1.57 0 4 7 20.85 1.62 0 -4 7 21.15 1.46 0 -4 7 23.73 1.50 0 -4 7 19.28 1.49 0 -4 7 20.51 1.56 0 -4 8 5.72 0.77 0 -4 8 5.53 0.76 0 -4 8 4.35 0.82 0 -4 8 3.92 0.81 0 4 8 3.21 0.77 0 4 8 5.55 0.83 0 -4 8 4.97 0.66 0 4 8 4.54 0.71 0 -4 8 5.54 0.79 0 4 8 5.61 0.81 0 4 8 5.68 0.66 0 -4 8 4.17 0.69 0 4 8 5.38 0.89 0 4 8 5.83 0.91 0 -4 8 3.74 0.80 0 -4 9 12.12 1.25 0 4 9 15.77 1.32 0 -4 9 16.22 1.42 0 4 9 13.65 1.05 0 4 9 15.83 1.31 0 -4 9 14.02 1.09 0 -4 9 14.97 1.21 0 4 9 12.30 1.30 0 4 9 14.63 1.05 0 -4 9 17.54 1.43 0 -4 9 14.22 1.19 0 4 9 16.48 1.38 0 -4 9 13.24 1.31 0 -4 9 16.45 1.24 0 -4 10 4.73 0.79 0 4 10 2.85 0.71 0 -4 10 3.81 0.61 0 -4 10 4.67 0.69 0 -4 10 2.85 0.58 0 4 10 3.27 0.66 0 -4 10 3.31 0.68 0 4 11 10.54 1.02 0 -4 11 15.64 1.03 0 4 11 13.85 1.06 0 -4 11 11.97 0.96 0 4 11 13.61 0.99 0 4 11 11.43 0.96 0 4 12 2.04 0.33 0 5 0 0.28 0.50 0 5 1 0.18 0.54 0 5 -1 0.21 0.42 0 5 -2 2.87 0.50 0 5 2 5.71 1.35 0 -5 2 5.31 0.82 0 5 3 1.49 0.77 0 5 3 2.26 1.25 0 -5 3 2.13 0.51 0 5 4 25.44 2.71 0 5 5 208.81 11.80 0 -5 5 200.63 8.26 0 5 5 213.12 8.27 0 5 6 118.09 4.97 0 -5 6 114.39 4.95 0 -5 7 29.59 1.75 0 -5 7 31.52 1.96 0 -5 7 32.53 1.84 0 -5 7 29.58 1.98 0 -5 7 30.55 1.95 0 5 7 28.55 4.17 0 5 7 31.31 1.99 0 5 7 32.26 2.01 0 -5 7 29.25 1.80 0 -5 7 31.41 2.00 0 5 7 31.24 2.07 0 5 7 33.40 1.74 0 -5 7 30.96 2.03 0 -5 7 28.45 1.89 0 5 7 28.94 1.87 0 -5 7 28.07 1.84 0 5 7 29.74 1.85 0 5 8 12.56 1.20 0 -5 8 15.77 1.13 0 -5 8 15.07 1.22 0 -5 8 15.03 1.29 0 5 8 13.29 1.03 0 5 8 13.68 1.35 0 -5 8 15.29 1.22 0 -5 8 13.14 1.31 0 -5 8 13.42 1.16 0 -5 8 16.06 1.36 0 5 8 12.79 1.29 0 5 8 12.40 1.25 0 -5 8 10.38 1.23 0 5 8 14.22 1.28 0 -5 9 5.46 0.70 0 5 9 6.08 0.91 0 -5 9 5.37 0.74 0 5 9 3.92 0.76 0 -5 9 3.57 0.79 0 5 9 4.72 0.75 0 -5 9 5.89 0.94 0 -5 10 21.59 1.37 0 5 10 25.85 1.69 0 -5 10 23.42 1.58 0 -5 10 24.58 1.58 0 5 10 23.43 1.45 0 -5 10 22.87 1.46 0 5 10 23.69 1.66 0 5 11 2.64 0.57 0 -5 11 3.65 0.55 0 5 11 3.91 0.55 0 -5 11 4.69 0.59 0 5 11 3.02 0.43 0 5 11 4.50 0.61 0 5 12 9.53 0.61 0 5 12 9.41 0.58 0 6 0 324.44 14.08 0 6 -1 113.72 5.82 0 6 1 128.21 6.74 0 6 2 207.69 9.86 0 -6 2 192.65 8.47 0 6 3 131.10 7.62 0 -6 3 111.08 5.52 0 6 4 5.43 1.69 0 -6 4 5.78 0.67 0 -6 5 401.95 15.76 0 -6 5 420.13 15.99 0 -6 6 13.26 1.11 0 6 6 16.27 1.16 0 6 6 11.51 2.57 0 -6 7 22.04 1.60 0 -6 7 15.30 1.32 0 6 7 16.57 3.38 0 6 7 15.78 1.33 0 6 7 14.40 1.36 0 6 7 17.48 1.44 0 -6 7 17.67 1.18 0 -6 7 21.33 1.57 0 -6 7 17.30 1.26 0 6 7 20.01 1.62 0 -6 7 17.15 1.18 0 -6 7 18.75 1.54 0 6 7 18.77 1.31 0 -6 7 14.50 1.27 0 -6 7 14.94 1.28 0 -6 8 11.46 1.21 0 -6 8 10.32 0.89 0 6 8 11.13 1.16 0 -6 8 11.34 1.17 0 6 8 9.43 1.16 0 -6 8 11.84 1.18 0 -6 8 11.44 0.96 0 -6 8 10.24 1.07 0 6 8 8.73 0.98 0 -6 8 11.52 1.26 0 6 8 13.16 1.23 0 -6 9 1.91 0.68 0 -6 9 2.59 0.49 0 6 9 1.44 0.50 0 -6 9 1.80 0.52 0 -6 9 0.67 0.56 0 6 9 1.83 0.53 0 6 9 1.51 0.55 0 6 9 1.93 0.67 0 -6 10 21.98 1.41 0 6 10 20.46 1.24 0 6 10 22.44 1.52 0 6 10 21.80 1.53 0 6 11 13.89 0.94 0 -6 11 13.80 0.91 0 6 11 12.64 0.93 0 6 12 2.50 0.26 0 7 0 0.42 0.63 0 7 1 30.47 2.99 0 7 -1 30.61 2.51 0 -7 1 29.60 2.73 0 7 2 74.41 5.36 0 -7 2 68.08 4.29 0 7 3 21.40 2.98 0 -7 3 18.16 1.79 0 -7 3 19.73 1.32 0 7 4 3.05 2.06 0 -7 4 3.16 0.58 0 -7 5 72.60 3.47 0 -7 6 26.83 1.81 0 -7 6 26.72 1.91 0 7 6 26.10 4.13 0 -7 6 27.73 1.95 0 -7 6 25.98 1.83 0 7 6 29.97 1.97 0 -7 6 28.68 1.96 0 -7 6 27.06 1.72 0 7 6 28.84 1.93 0 7 6 27.41 1.95 0 -7 7 20.14 1.47 0 -7 7 18.02 1.58 0 7 7 13.34 2.99 0 7 7 16.98 1.57 0 7 7 18.00 1.54 0 -7 7 17.17 1.51 0 7 7 15.61 1.44 0 7 7 18.90 1.50 0 -7 7 16.02 1.44 0 -7 7 21.33 1.65 0 -7 7 19.80 1.21 0 -7 8 44.72 2.53 0 -7 8 46.79 2.71 0 -7 8 48.42 2.68 0 -7 8 45.12 2.26 0 7 8 46.20 2.65 0 7 8 42.83 2.51 0 7 8 45.42 2.67 0 7 8 48.72 2.83 0 -7 8 50.52 2.79 0 -7 9 49.95 2.65 0 7 9 45.87 2.58 0 7 9 49.99 2.80 0 -7 9 48.60 2.55 0 -7 9 51.38 2.77 0 -7 10 3.48 0.68 0 7 10 3.25 0.63 0 -7 10 2.41 0.55 0 -7 10 3.68 0.62 0 7 10 3.05 0.57 0 -7 -11 0.50 0.18 0 7 11 0.73 0.30 0 8 0 7.16 1.47 0 -8 0 8.27 0.78 0 8 -1 25.81 2.50 0 8 1 30.36 3.18 0 -8 1 30.80 1.74 0 -8 1 28.46 2.95 0 8 2 154.21 8.99 0 -8 2 143.90 7.72 0 8 3 232.60 12.39 0 -8 3 209.94 8.74 0 8 4 27.61 3.81 0 -8 4 25.97 1.68 0 8 5 13.76 2.84 0 -8 5 13.64 1.17 0 -8 6 3.59 0.73 0 8 6 4.78 0.99 0 -8 6 3.91 0.86 0 -8 -6 3.49 0.71 0 -8 6 4.79 0.78 0 -8 6 4.58 0.94 0 -8 6 4.59 0.89 0 8 6 5.28 1.11 0 -8 6 4.44 0.92 0 8 6 3.94 0.88 0 -8 6 3.36 0.67 0 -8 6 4.74 0.76 0 -8 6 6.43 0.79 0 -8 7 1.88 0.57 0 -8 -7 2.32 0.56 0 8 7 3.15 1.68 0 -8 7 2.32 0.75 0 8 7 1.92 0.71 0 -8 7 2.24 0.68 0 8 7 1.93 0.68 0 8 7 3.19 0.67 0 -8 7 1.90 0.60 0 -8 7 1.46 0.65 0 8 7 2.27 0.61 0 -8 8 11.61 1.22 0 8 8 11.22 1.11 0 8 8 10.73 1.13 0 -8 8 12.99 1.32 0 8 8 11.77 1.19 0 -8 8 12.38 1.19 0 -8 8 11.96 1.07 0 8 8 11.91 1.29 0 -8 9 5.80 0.85 0 -8 9 7.04 0.99 0 8 9 7.59 0.90 0 8 9 4.50 0.81 0 -8 9 7.87 0.80 0 -8 9 8.58 0.92 0 -8 10 10.02 0.82 0 8 10 9.87 0.82 0 -8 10 9.22 0.88 0 8 10 9.07 0.88 0 -8 -10 8.65 0.76 0 8 11 0.77 0.32 0 8 11 0.70 0.19 0 9 0 0.57 0.71 0 -9 0 0.06 0.32 0 9 1 35.65 3.70 0 -9 1 40.91 3.74 0 -9 1 33.10 1.95 0 -9 -1 33.42 1.90 0 9 2 28.51 3.49 0 -9 2 23.45 2.61 0 9 3 12.59 2.47 0 -9 3 9.72 0.99 0 9 4 21.76 3.56 0 -9 4 16.87 1.38 0 9 5 33.17 4.61 0 -9 -5 29.41 1.83 0 -9 5 25.86 1.79 0 -9 5 31.74 2.04 0 -9 5 27.54 1.90 0 -9 5 27.09 1.89 0 9 5 27.72 1.97 0 -9 5 26.58 1.94 0 -9 5 27.66 1.85 0 -9 5 25.59 1.68 0 -9 5 27.67 1.85 0 -9 6 42.48 2.66 0 -9 -6 44.56 2.47 0 -9 6 43.50 2.56 0 -9 6 45.32 2.63 0 -9 6 44.48 2.38 0 -9 6 43.99 2.70 0 -9 6 42.97 2.47 0 9 6 46.40 2.73 0 9 6 47.81 5.74 0 9 6 43.76 2.69 0 -9 6 40.91 2.49 0 -9 7 2.01 0.56 0 -9 7 -0.31 0.58 0 9 7 0.21 0.60 0 9 7 0.19 0.50 0 9 7 0.88 0.56 0 -9 7 0.96 0.50 0 9 7 0.85 0.60 0 -9 -7 0.74 0.51 0 -9 7 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0.76 4 -14 -3 6.08 0.83 4 -14 -2 31.20 1.84 -4 -14 2 34.11 2.20 -4 -14 2 37.05 2.24 -4 14 2 29.20 2.03 -4 -14 2 31.45 2.09 -4 -14 2 32.02 2.18 4 -14 -1 4.19 0.61 -4 -14 1 5.18 0.94 -4 -14 1 5.25 0.82 -4 -14 1 3.79 0.81 -4 -14 1 3.93 0.70 -4 14 1 4.46 0.73 4 -14 0 1.71 0.63 -4 -14 0 2.55 0.84 4 -14 0 2.50 0.60 -4 -14 0 2.08 0.67 -4 -14 0 2.02 0.53 -4 -14 0 2.27 0.58 4 -14 1 3.46 0.73 -4 -14 -1 3.30 0.72 4 -14 1 2.88 0.64 -4 -14 -1 3.29 0.69 4 -14 1 3.57 0.69 4 -14 1 3.35 0.77 4 -14 2 188.80 8.08 4 -14 2 190.35 8.19 -4 -14 -2 193.14 8.09 4 -14 2 200.46 8.34 -4 -14 -2 196.36 8.21 4 -14 2 199.65 8.38 4 -14 2 189.16 8.12 4 14 2 191.66 8.14 -4 -14 -3 1.30 0.54 4 -14 3 1.42 0.64 -4 -14 -3 1.23 0.57 4 -14 3 0.96 0.60 4 14 3 1.11 0.53 4 -14 3 1.09 0.50 4 -14 3 0.61 0.47 4 -14 4 1.09 0.59 4 14 4 2.52 0.74 4 -14 4 1.29 0.56 4 -14 4 1.64 0.71 -4 -14 -5 3.62 0.66 4 -14 5 4.01 0.77 4 -14 5 4.35 0.73 4 -14 5 2.46 0.62 4 14 5 3.62 0.70 4 -14 5 3.43 0.63 4 14 6 13.65 1.16 4 14 6 15.58 1.25 -4 -14 -6 13.36 1.11 4 -14 6 14.73 1.11 4 14 6 16.01 1.24 4 -14 6 14.60 1.21 -4 -14 -7 3.99 0.51 4 14 7 4.44 0.54 4 14 7 4.24 0.57 4 14 7 5.78 0.63 4 14 8 1.48 0.25 -4 15 7 15.05 0.90 -4 -15 7 18.04 0.97 4 -15 -7 16.84 0.89 -4 15 6 29.88 1.66 4 -15 -6 29.35 1.55 4 -15 -6 31.94 1.55 4 -15 -5 6.58 0.70 -4 -15 5 5.85 0.76 4 -15 -5 6.42 0.64 -4 -15 5 6.26 0.82 -4 -15 4 20.28 1.57 4 -15 -4 22.76 1.36 -4 -15 4 23.59 1.71 -4 -15 4 21.03 1.56 4 -15 -4 21.86 1.41 -4 -15 3 17.58 1.43 -4 15 3 16.18 1.31 -4 -15 3 17.02 1.42 -4 -15 3 14.99 1.26 -4 -15 3 18.91 1.48 -4 -15 2 0.89 0.58 -4 15 2 0.30 0.44 -4 -15 2 0.66 0.65 -4 -15 2 0.80 0.57 -4 -15 1 71.88 3.76 -4 -15 1 81.33 3.81 -4 -15 1 74.85 3.79 4 -15 0 43.55 2.40 -4 -15 0 43.91 2.52 4 -15 0 44.79 2.47 4 -15 1 5.34 0.82 4 -15 1 6.56 0.90 -4 -15 -1 5.36 0.85 4 -15 2 17.50 1.41 4 -15 2 16.55 1.22 4 -15 2 17.56 1.48 -4 -15 -3 0.07 0.43 4 -15 3 0.55 0.39 4 15 3 0.27 0.38 4 15 3 0.43 0.53 4 -15 3 0.81 0.52 4 -15 4 0.23 0.47 4 -15 4 0.30 0.51 4 15 4 1.11 0.67 4 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84.56 3.44 5 -5 11 82.68 3.40 5 -5 11 83.60 3.43 -5 6 11 7.58 0.65 -5 6 11 6.85 0.59 -5 6 11 5.52 0.47 -5 6 11 6.56 0.67 -5 6 10 9.32 0.79 -5 6 10 10.71 1.02 -5 -6 10 8.41 0.78 -5 -6 9 14.86 1.22 -5 6 9 15.35 1.20 -5 -6 9 16.01 1.23 -5 6 9 15.21 1.17 5 -6 -9 15.77 1.13 -5 -6 9 16.35 1.37 -5 -6 9 16.58 1.17 -5 6 9 15.64 1.43 -5 -6 9 16.33 1.20 -5 -6 9 14.48 1.02 -5 6 9 13.62 1.22 -5 -6 9 17.39 1.22 -5 6 9 14.62 1.36 -5 6 8 5.37 0.78 -5 -6 8 5.79 0.74 -5 -6 8 6.88 0.96 -5 -6 8 5.12 0.82 -5 -6 8 5.51 0.83 -5 6 8 6.12 0.84 -5 -6 8 5.78 0.74 -5 -6 8 5.76 0.80 -5 -6 8 6.13 0.81 -5 -6 8 5.56 0.75 -5 -6 8 6.37 0.83 -5 6 8 5.85 0.87 -5 6 8 5.47 0.65 -5 -6 8 4.79 0.62 -5 6 8 5.85 0.99 -5 -6 7 29.79 2.08 -5 -6 7 31.10 1.96 -5 -6 7 29.65 1.77 -5 -6 7 30.65 1.71 -5 -6 7 31.62 1.99 -5 -6 7 30.97 1.82 -5 -6 7 30.57 1.91 -5 -6 7 30.38 2.00 -5 6 7 35.55 2.09 -5 -6 7 33.47 1.93 -5 -6 7 33.92 1.91 -5 -6 7 33.10 1.92 -5 6 7 29.61 4.18 -5 -6 7 23.54 3.97 -5 6 7 30.16 4.59 -5 6 7 29.91 1.92 -5 -6 7 32.99 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5 6 6 2.67 0.56 5 -6 7 58.32 3.15 5 6 7 57.04 3.24 5 6 7 61.64 2.93 5 -6 7 61.31 3.24 5 6 7 62.99 3.31 5 -6 7 58.62 3.21 5 -6 7 47.57 2.87 5 6 7 59.52 3.20 5 -6 8 37.41 2.35 5 -6 8 36.48 2.20 5 6 8 38.84 2.21 5 -6 8 39.81 2.41 5 6 8 35.77 2.25 5 6 8 34.52 2.36 5 -6 9 15.68 1.38 5 6 9 11.87 1.24 5 6 9 16.94 1.24 5 -6 9 16.08 1.24 5 -6 9 15.15 1.31 -5 -6 -9 11.86 1.08 5 -6 10 46.00 2.33 5 -6 10 49.06 2.44 5 -6 10 47.46 2.39 5 6 10 42.06 2.10 5 6 10 44.31 2.36 5 -6 10 47.17 2.39 5 -6 11 1.43 0.36 5 -6 11 1.49 0.38 5 6 11 0.87 0.33 5 -6 11 1.34 0.33 5 6 11 1.35 0.39 -5 7 11 3.09 0.46 -5 7 11 3.18 0.43 -5 7 11 3.00 0.36 -5 7 11 3.21 0.45 -5 7 10 34.94 1.91 -5 7 10 32.79 1.60 5 -7 -10 30.33 1.57 5 -7 -9 25.80 1.57 -5 7 9 29.12 1.60 -5 -7 9 27.88 1.82 -5 7 9 26.87 1.71 -5 7 9 26.44 1.87 -5 -7 9 27.86 1.68 -5 -7 9 25.59 1.58 -5 -7 8 43.05 2.22 -5 -7 8 44.25 2.45 5 -7 -8 44.29 2.36 -5 -7 8 40.89 2.27 -5 -7 8 44.44 2.34 -5 -7 8 44.38 2.49 -5 7 8 43.79 2.48 -5 7 8 41.45 2.28 -5 7 8 43.16 2.68 -5 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6.09 0.78 8 -6 9 6.56 0.79 8 -6 10 -0.71 0.53 8 -6 10 -0.40 0.49 8 6 10 0.28 0.24 -8 -6 -10 0.21 0.26 8 -6 11 1.91 0.28 8 -6 11 1.25 0.24 8 -6 11 1.36 0.25 -8 7 11 3.26 0.36 -8 7 11 2.76 0.34 -8 7 11 2.92 0.35 -8 7 11 3.17 0.34 -8 7 10 23.51 1.50 -8 7 10 23.38 1.41 -8 7 9 40.92 2.05 -8 -7 9 43.57 2.36 8 -7 -9 38.04 1.93 -8 7 9 43.18 2.41 8 -7 -9 41.53 2.02 8 -7 -8 1.14 0.41 -8 -7 8 0.86 0.56 -8 7 8 0.89 0.55 -8 -7 8 2.06 0.57 8 -7 -8 1.43 0.44 -8 -7 7 56.86 3.04 -8 -7 7 57.02 2.90 -8 -7 7 53.56 2.92 8 -7 -7 54.99 2.82 -8 -7 7 60.53 3.14 -8 7 7 61.76 3.27 -8 -7 7 52.94 2.96 -8 -7 6 16.47 1.40 -8 7 6 20.25 3.75 -8 7 6 15.72 1.47 -8 -7 6 17.34 1.44 -8 -7 6 18.13 1.36 -8 -7 6 19.60 1.48 -8 -7 6 15.87 1.37 -8 -7 6 18.45 1.57 -8 -7 6 18.24 1.52 8 -7 -6 17.88 1.32 -8 -7 6 16.78 1.46 -8 -7 5 30.55 1.95 -8 -7 5 28.55 1.80 -8 -7 5 29.74 1.94 -8 -7 5 26.67 1.88 -8 -7 5 29.06 1.98 -8 -7 5 30.94 1.95 -8 -7 5 32.32 2.00 -8 7 5 35.34 4.89 -8 -7 5 29.49 2.04 -8 -7 5 28.85 2.00 8 -7 -5 28.83 1.79 -8 -7 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6.23 0.99 -10 -8 4 8.55 1.03 -10 -8 4 7.78 1.00 10 -8 -4 5.57 0.79 -10 -8 4 7.44 1.03 -10 -8 4 7.12 0.77 -10 -8 4 8.67 1.07 -10 -8 3 157.42 6.77 10 -8 -3 158.79 6.55 -10 -8 3 157.14 6.84 -10 8 3 163.52 11.24 -10 -8 3 162.86 6.95 -10 -8 3 147.32 10.26 -10 -8 3 150.07 6.37 -10 -8 3 145.82 6.80 -10 -8 3 154.54 6.90 10 -8 -3 157.29 6.65 -10 -8 3 158.69 6.61 -10 -8 2 29.33 1.98 -10 -8 2 28.89 1.75 10 -8 -2 25.71 1.67 -10 -8 2 27.65 1.91 -10 -8 2 29.62 1.93 10 -8 -2 29.64 1.77 -10 -8 2 29.47 4.06 -10 8 2 20.67 3.61 10 -8 -1 5.09 0.93 -10 -8 1 1.94 1.45 10 -8 0 27.53 4.13 10 -8 0 28.12 1.85 -10 -8 -1 183.08 11.57 10 -8 1 193.69 12.48 10 -8 1 187.59 7.89 -10 -8 -2 30.25 4.02 10 -8 2 28.53 1.82 10 -8 2 28.60 1.92 10 -8 2 26.38 1.81 -10 -8 -2 29.93 1.93 10 -8 2 29.21 1.90 -10 -8 -3 427.95 16.30 10 -8 3 404.51 16.14 10 -8 3 399.09 16.29 -10 -8 -3 442.69 20.96 10 -8 3 414.22 16.44 10 -8 3 393.14 16.20 10 -8 3 420.69 21.97 10 8 3 399.15 16.15 10 -8 3 404.88 16.30 10 -8 4 183.82 7.84 -10 -8 -4 186.29 7.94 10 -8 4 168.51 12.30 10 -8 4 174.53 7.80 10 -8 4 187.93 7.71 -10 -8 -4 149.15 10.87 10 -8 4 192.17 8.14 10 8 4 186.41 7.92 10 -8 4 181.17 8.02 10 -8 5 263.27 11.15 -10 -8 -5 248.45 14.62 10 8 5 264.04 11.20 10 -8 5 238.93 15.71 -10 -8 -5 272.40 11.02 10 8 5 262.23 11.02 10 -8 5 260.93 10.89 10 8 5 276.73 11.24 10 8 6 9.40 1.10 10 -8 6 11.89 1.28 10 -8 6 11.49 1.21 -10 -8 -6 7.40 1.10 10 8 6 12.12 1.30 10 8 6 14.92 1.50 10 8 6 13.23 1.41 10 -8 7 1.26 0.53 -10 -8 -7 1.08 0.61 10 -8 7 1.70 0.57 -10 -8 -7 0.90 0.49 10 -8 7 0.95 0.62 10 8 7 1.28 0.58 10 8 7 0.70 0.48 -10 -8 -8 3.29 0.56 10 -8 8 4.54 0.73 -10 -8 -8 5.08 0.71 10 -8 8 3.89 0.59 10 -8 9 6.45 0.65 10 -8 9 6.57 0.69 -10 -8 -9 7.01 0.66 10 -8 10 4.37 0.39 10 -8 10 4.79 0.37 -10 9 10 2.39 0.31 -10 9 10 2.34 0.28 -10 9 9 1.35 0.36 -10 -9 9 1.60 0.44 -10 9 9 0.83 0.40 -10 9 9 1.16 0.32 -10 9 8 -0.06 0.38 -10 -9 8 -0.11 0.49 10 -9 -8 0.05 0.31 -10 9 8 0.07 0.44 -10 -9 8 0.30 0.52 -10 -9 8 -0.15 0.45 10 -9 -8 0.08 0.28 -10 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3.44 -10 -9 2 19.45 1.46 -10 -9 2 19.26 1.46 -10 -9 2 19.92 1.63 -10 -9 2 15.68 3.19 10 -9 -1 25.88 1.76 -10 -9 1 20.35 3.47 10 -9 -1 28.27 1.75 -10 -9 1 25.67 1.78 -10 -9 1 25.97 1.78 -10 -9 1 25.43 1.62 -10 9 1 23.09 3.80 -10 -9 1 28.10 1.76 -10 -9 1 26.99 1.91 -10 -9 0 0.56 0.48 -10 -9 0 2.09 1.31 10 -9 0 1.71 0.58 -10 -9 0 1.97 0.60 -10 -9 0 1.30 0.60 10 -9 0 1.17 0.44 10 -9 1 0.15 0.40 10 -9 1 0.60 0.49 -10 -9 -1 0.62 0.48 10 -9 1 0.64 1.48 -10 -9 -1 -1.06 1.32 10 -9 1 0.59 0.58 -10 -9 -1 -0.07 0.38 -10 -9 -1 0.75 0.56 -10 -9 -1 -0.17 0.45 10 -9 1 0.25 0.45 -10 -9 -2 82.77 4.22 10 -9 2 75.51 4.02 10 -9 2 88.62 4.29 10 -9 2 88.44 4.18 10 -9 2 93.35 4.31 -10 -9 -2 79.36 7.25 10 -9 2 94.73 4.45 -10 -9 -2 87.28 4.14 -10 -9 -2 89.99 4.18 10 -9 3 2.37 0.68 -10 -9 -3 3.57 0.73 10 -9 3 3.68 0.79 10 -9 3 2.54 0.67 -10 -9 -3 3.89 0.81 10 -9 3 2.42 0.74 -10 -9 -3 3.25 1.62 10 9 3 2.07 0.69 10 -9 3 3.24 0.66 10 -9 3 3.31 0.69 10 -9 3 2.71 1.69 10 9 4 13.68 1.26 -10 -9 -4 11.31 1.23 10 -9 4 9.69 1.08 10 9 4 12.27 1.36 -10 -9 -4 11.69 1.25 10 -9 4 10.60 1.01 -10 -9 -4 13.37 2.83 10 -9 4 11.30 1.24 10 -9 4 8.29 1.00 10 -9 4 9.47 2.88 10 9 5 10.69 1.15 -10 -9 -5 11.06 1.19 10 9 5 10.59 1.25 10 9 5 13.08 1.40 -10 -9 -5 9.18 1.15 10 -9 5 9.80 1.14 10 -9 5 11.50 1.31 10 9 6 20.19 1.58 10 -9 6 22.04 1.72 10 9 6 26.96 1.92 -10 -9 -6 17.95 1.54 10 9 6 27.64 1.92 10 -9 6 20.34 1.58 -10 -9 -6 19.98 1.67 10 -9 6 21.67 1.68 10 9 7 2.40 0.64 10 9 7 0.72 0.48 10 -9 7 0.78 0.53 10 -9 7 0.40 0.48 -10 -9 -7 0.53 0.52 10 9 7 0.18 0.61 10 -9 7 1.39 0.48 -10 -9 -7 1.16 0.48 -10 -9 -8 5.81 0.70 10 -9 8 5.27 0.62 -10 -9 -8 4.71 0.56 10 -9 9 0.43 0.30 -10 -9 -9 0.17 0.25 -10 10 9 0.73 0.25 -10 10 9 0.50 0.16 10 -10 -8 74.64 3.29 -10 -10 8 78.59 3.50 10 -10 -8 75.00 3.20 -10 -10 8 74.02 3.40 -10 10 8 76.06 3.33 -10 -10 8 71.98 3.31 -10 10 8 74.42 3.50 -10 -10 7 4.56 0.71 10 -10 -7 3.44 0.59 -10 10 7 3.47 0.71 -10 -10 7 3.44 0.61 10 -10 -7 4.28 0.57 -10 -10 7 4.38 0.73 -10 -10 6 31.18 2.04 -10 -10 6 30.12 2.04 10 -10 -6 29.00 1.81 10 -10 -6 29.99 1.74 -10 -10 6 30.20 2.02 -10 -10 6 30.83 1.92 -10 -10 6 30.08 1.95 -10 10 6 29.41 2.00 -10 -10 6 27.48 1.84 -10 -10 6 30.42 1.98 -10 -10 5 15.35 1.45 -10 -10 5 14.86 1.40 -10 -10 5 16.84 1.48 -10 -10 5 14.44 1.37 10 -10 -5 14.60 1.18 -10 -10 5 16.73 1.41 -10 -10 5 16.88 1.40 10 -10 -5 15.50 1.29 -10 10 5 15.95 1.44 -10 -10 4 4.14 0.80 -10 -10 4 4.85 0.82 -10 -10 4 3.54 0.84 10 -10 -4 3.21 0.67 -10 -10 4 5.02 0.90 10 -10 -4 4.48 0.71 -10 -10 4 4.27 0.89 -10 -10 4 3.85 0.78 -10 -10 3 96.15 4.49 -10 -10 3 96.67 4.78 -10 -10 3 75.84 7.28 -10 -10 3 99.91 4.62 10 -10 -3 93.92 4.44 -10 -10 3 93.34 4.69 -10 -10 3 103.77 4.55 -10 10 3 93.26 8.72 -10 -10 2 20.19 3.54 -10 10 2 28.68 4.47 -10 -10 2 23.24 1.72 -10 -10 2 26.79 1.89 -10 -10 2 26.50 1.71 -10 -10 2 23.40 1.81 10 -10 -2 26.37 1.74 -10 -10 2 28.43 1.82 -10 -10 2 26.20 1.98 -10 -10 1 39.87 2.45 -10 10 1 40.62 5.18 -10 -10 1 42.21 2.65 10 -10 -1 45.25 2.50 -10 -10 1 42.53 5.02 -10 -10 1 40.04 2.30 -10 -10 1 42.16 2.48 -10 -10 1 45.95 2.49 -10 -10 1 40.41 2.57 -10 -10 0 63.62 3.29 -10 10 0 54.56 6.02 10 -10 0 58.83 3.09 -10 -10 0 54.95 3.05 -10 -10 0 59.41 3.34 10 -10 0 66.64 3.35 -10 -10 0 62.04 6.28 10 -10 0 60.98 3.17 10 -10 0 64.34 3.21 -10 -10 0 59.36 3.27 -10 -10 0 61.73 3.17 -10 -10 -1 29.30 2.07 -10 -10 -1 33.63 2.13 -10 -10 -1 30.72 1.95 -10 10 -1 32.48 4.33 10 -10 1 31.23 2.08 10 -10 1 32.79 2.05 10 10 1 34.41 2.25 -10 -10 -1 32.96 2.19 10 -10 1 33.92 2.27 10 -10 1 35.12 2.17 -10 -10 -1 35.98 2.22 10 -10 2 13.65 1.31 10 -10 2 11.50 1.18 10 10 2 12.46 1.34 -10 -10 -2 12.37 1.24 -10 -10 -2 13.66 2.97 10 -10 2 12.78 1.35 10 -10 2 11.62 1.11 -10 -10 -2 12.42 1.24 -10 -10 -2 13.38 1.21 10 -10 2 13.01 1.31 10 10 3 3.40 0.75 10 -10 3 2.05 0.58 10 10 3 2.44 0.77 -10 -10 -3 2.07 0.62 10 -10 3 2.58 0.84 -10 -10 -3 0.57 1.31 10 -10 3 1.89 0.54 -10 -10 -3 2.44 0.69 10 -10 3 2.45 0.71 -10 -10 -3 3.52 0.78 10 10 4 6.18 1.43 -10 -10 -4 0.64 0.51 -10 -10 -4 0.77 0.63 10 -10 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5 72.17 3.81 12 5 5 70.74 3.75 -12 -5 -6 238.69 10.01 12 5 6 240.13 10.07 12 5 6 232.47 10.18 12 5 6 249.77 10.25 12 -5 6 233.31 9.98 12 5 6 240.37 9.99 12 -5 7 16.06 1.38 12 5 7 16.66 1.39 12 5 7 18.28 1.53 -12 -5 -7 13.73 1.29 12 5 7 15.72 1.49 12 -5 7 17.44 1.34 12 -5 7 13.84 1.33 12 -5 8 -0.25 0.45 -12 -5 -8 -0.87 0.47 12 5 8 0.08 0.46 12 -5 9 0.37 0.51 12 -5 9 -0.04 0.37 -12 -5 -9 -0.24 0.28 12 5 9 0.13 0.34 12 -5 10 5.47 0.44 12 -5 10 4.80 0.42 12 -5 10 5.40 0.53 -12 -6 10 10.23 0.74 -12 6 10 9.58 0.61 -12 6 10 12.35 0.83 -12 6 10 12.66 0.80 -12 6 10 12.38 0.82 -12 6 10 11.27 0.66 -12 6 9 5.75 0.61 -12 -6 9 6.12 0.75 -12 6 9 5.19 0.58 -12 6 9 7.13 0.76 -12 -6 9 6.26 0.65 -12 6 9 5.98 0.68 -12 6 9 5.32 0.72 -12 6 8 104.43 4.43 -12 -6 8 92.60 4.39 -12 6 8 104.21 4.63 -12 -6 8 98.37 4.71 -12 -6 8 100.51 4.30 -12 -6 8 97.06 4.58 -12 6 8 106.44 4.56 -12 -6 8 97.98 4.58 -12 6 7 6.41 0.86 -12 6 7 4.38 0.70 -12 -6 7 3.01 0.66 -12 -6 7 3.68 0.77 -12 -6 7 4.37 0.71 12 -6 -7 4.27 0.59 -12 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5.33 12 -9 -3 119.74 5.38 -12 -9 3 117.63 5.59 -12 -9 3 117.64 5.16 -12 -9 3 122.77 5.61 -12 -9 2 -0.06 0.51 -12 -9 2 0.14 0.48 -12 -9 2 0.11 0.47 -12 -9 2 -0.22 0.64 -12 -9 2 0.09 0.42 -12 -9 2 0.31 0.40 -12 -9 2 -0.09 0.49 -12 9 2 -0.65 1.50 -12 -9 2 -0.07 0.57 -12 -9 2 -0.10 0.56 -12 -9 1 0.36 0.44 -12 -9 1 0.59 1.10 12 -9 -1 0.26 0.43 -12 9 1 2.47 2.02 -12 -9 1 0.50 0.42 -12 -9 1 0.42 0.55 -12 -9 1 -0.07 0.58 12 -9 0 72.71 3.67 12 -9 0 64.98 3.48 -12 -9 0 72.45 3.60 -12 -9 0 70.66 3.67 -12 -9 0 67.34 3.44 12 -9 0 71.74 3.53 12 -9 1 1.44 0.56 -12 -9 -1 1.18 0.50 -12 -9 -1 1.47 0.49 12 -9 1 1.57 0.60 12 -9 1 0.85 0.50 -12 -9 -1 1.17 1.23 12 -9 1 1.56 0.64 12 -9 1 -0.69 1.30 -12 -9 -1 1.66 0.60 12 -9 1 0.69 0.45 -12 -9 -1 2.42 0.64 12 -9 2 4.73 0.85 -12 -9 -2 3.55 0.68 -12 -9 -2 2.77 0.70 12 -9 2 2.91 0.62 12 -9 2 3.80 0.75 12 -9 2 3.75 0.83 -12 -9 -2 3.48 1.82 12 -9 2 1.41 1.63 12 -9 2 4.02 0.74 -12 -9 -2 3.15 0.78 12 9 3 103.15 4.97 -12 -9 -3 99.95 8.35 12 -9 3 101.79 4.97 12 -9 3 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33.42 1.98 -12 -10 5 33.09 2.11 -12 -10 5 30.63 1.98 -12 -10 5 32.59 2.18 -12 -10 5 31.72 2.04 -12 10 5 34.25 2.09 -12 -10 5 33.14 2.02 -12 -10 5 34.22 2.20 -12 -10 4 13.72 1.37 -12 -10 4 16.25 1.35 -12 -10 4 15.81 1.38 -12 -10 4 14.84 1.45 -12 -10 4 15.32 1.33 -12 10 4 14.78 1.32 -12 -10 4 14.94 1.42 12 -10 -4 16.18 1.30 -12 -10 4 14.44 1.28 -12 -10 4 15.05 1.46 -12 -10 3 111.03 5.16 -12 -10 3 105.27 4.80 -12 -10 3 104.58 4.91 12 -10 -3 108.63 4.86 -12 -10 3 102.76 5.01 -12 -10 3 99.30 5.00 -12 -10 3 102.98 4.75 -12 -10 2 238.61 9.94 -12 -10 2 251.70 10.08 -12 -10 2 240.73 10.08 -12 -10 2 244.95 10.06 -12 -10 2 250.62 10.42 -12 10 2 238.45 15.28 -12 -10 2 208.98 14.20 -12 -10 2 244.61 10.24 -12 -10 2 251.15 10.43 -12 -10 1 164.83 6.90 -12 -10 1 158.70 7.13 -12 10 1 158.55 11.49 12 -10 -1 157.90 6.90 -12 -10 1 144.03 10.89 12 -10 -1 157.22 6.87 -12 -10 1 151.46 6.65 -12 -10 1 157.31 6.93 -12 -10 1 168.64 6.98 12 -10 0 19.11 1.51 -12 10 0 16.15 3.40 -12 -10 0 17.76 1.47 12 -10 0 20.03 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7.88 1.02 12 11 -1 161.83 7.10 -12 -11 1 168.84 7.42 12 -11 -1 161.66 7.05 12 -11 -1 169.65 7.14 -12 -11 1 162.75 7.20 -12 -11 1 154.78 6.85 -12 -11 1 169.23 7.36 -12 -11 1 173.31 7.15 12 -11 -1 162.18 7.06 -12 -11 1 161.84 7.08 -12 -11 1 165.74 7.13 12 -11 0 26.63 1.82 12 -11 0 24.22 1.68 12 -11 0 24.95 1.74 12 11 0 23.46 1.79 -12 -11 0 23.26 1.85 -12 -11 0 25.35 1.78 12 -11 0 24.99 1.78 -12 -11 0 24.05 1.74 -12 -11 0 21.97 1.75 12 -11 1 140.27 5.95 -12 -11 -1 126.05 5.53 12 -11 1 131.58 5.82 12 -11 1 129.47 5.80 12 -11 1 123.77 5.74 12 11 1 131.80 5.98 -12 -11 -1 134.43 6.00 -12 -11 -1 126.69 5.85 12 -11 1 128.19 5.93 -12 -11 -1 120.92 5.75 -12 -11 -1 126.75 5.76 12 11 2 0.53 0.51 12 -11 2 0.53 0.55 12 11 2 -0.10 0.60 -12 -11 -2 -0.10 0.47 12 -11 2 0.10 0.56 -12 -11 -2 0.36 0.44 12 -11 2 -0.18 0.48 12 -11 2 1.26 0.70 -12 -11 -2 -0.09 0.52 12 -11 2 1.98 0.59 12 11 3 30.94 2.13 -12 -11 -3 28.28 1.90 12 -11 3 28.44 2.07 12 -11 3 32.47 2.13 12 11 3 28.35 1.97 -12 -11 -3 30.65 1.87 12 -11 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1.10 23 3 -3 18.50 1.08 -23 -3 2 7.96 0.68 -23 3 2 7.86 0.66 -23 3 2 10.68 0.95 23 3 -2 9.57 0.81 23 -3 -2 10.15 0.84 23 3 -2 9.83 0.81 -23 3 1 23.23 1.49 -23 -3 1 22.29 1.47 23 3 -1 23.99 1.42 23 -3 -1 25.29 1.45 -23 -3 1 19.65 1.23 23 3 -1 24.88 1.44 23 -3 -1 25.79 1.50 23 3 0 0.99 0.44 23 -3 0 1.62 0.47 23 3 0 -0.21 0.48 23 -3 0 0.69 0.48 -23 3 0 -0.28 0.52 -23 -3 0 -0.39 0.54 23 3 1 11.80 0.96 23 -3 1 9.85 0.88 23 3 1 12.14 0.95 23 -3 1 10.38 0.90 -23 3 -1 9.06 0.87 -23 -3 -1 9.26 0.88 23 -3 2 27.15 1.57 23 3 2 32.93 1.70 23 3 2 30.59 1.63 23 -3 2 32.49 1.68 -23 3 -2 28.22 1.58 -23 -3 -2 24.77 1.52 23 3 3 0.67 0.35 23 3 3 0.54 0.30 23 -3 3 0.62 0.33 23 3 4 4.55 0.48 23 3 4 4.67 0.44 -23 -4 5 6.24 0.51 23 -4 -5 5.88 0.48 -23 -4 5 6.15 0.49 -23 4 5 5.53 0.47 23 4 -4 3.53 0.41 -23 -4 4 5.38 0.52 23 4 -3 25.32 1.29 -23 -4 3 25.33 1.35 -23 -4 2 0.27 0.36 23 4 -2 0.56 0.33 23 4 -2 0.18 0.26 23 -4 -2 0.33 0.36 -23 -4 2 0.12 0.28 23 -4 -1 40.18 2.05 23 4 -1 41.03 2.00 -23 4 1 38.42 2.07 23 4 -1 39.50 2.00 23 4 0 12.65 0.94 23 -4 0 12.92 0.97 -23 4 0 10.55 0.95 23 4 0 11.28 0.91 23 4 1 -0.09 0.36 -23 4 -1 0.54 0.37 23 4 1 0.77 0.35 23 4 2 14.93 1.02 23 4 3 2.17 0.35 23 4 3 3.97 0.47 23 4 4 10.46 0.67 -23 -5 5 56.01 2.29 -23 -5 5 53.02 2.26 -23 -5 4 6.59 0.52 23 -5 -4 5.81 0.50 -23 -5 4 4.95 0.51 -23 -5 3 7.04 0.65 23 5 -3 5.71 0.47 -23 -5 3 7.05 0.68 23 -5 -3 7.81 0.63 -23 -5 3 6.56 0.58 -23 -5 2 0.38 0.34 -23 -5 2 0.09 0.20 23 -5 -2 0.08 0.30 23 5 -2 0.30 0.25 23 5 -1 14.51 0.89 23 -5 -1 15.71 1.02 23 5 -1 13.99 0.92 -23 -5 1 15.46 1.05 23 5 0 7.89 0.65 -23 -5 0 6.66 0.62 23 5 0 7.08 0.64 23 5 1 0.71 0.30 23 5 1 0.57 0.31 -23 -5 -1 0.94 0.32 23 5 2 4.36 0.41 23 5 2 4.39 0.50 23 5 2 3.93 0.51 23 5 3 0.48 0.22 23 5 3 0.73 0.27 -23 -5 -4 2.85 0.28 -23 -6 4 1.40 0.27 23 -6 -4 1.07 0.22 -23 -6 4 0.93 0.19 -23 -6 3 0.33 0.29 -23 -6 3 0.18 0.16 -23 -6 3 0.48 0.25 -23 -6 2 2.02 0.43 -23 -6 2 2.11 0.39 -23 -6 1 4.11 0.49 -23 -6 1 3.94 0.48 -23 -6 0 3.23 0.42 -23 -6 0 3.71 0.40 23 6 1 8.49 0.57 -23 -6 -1 8.27 0.59 23 6 2 6.21 0.56 -23 -6 -2 7.39 0.59 -23 -6 -3 2.24 0.29 23 6 3 1.97 0.29 -23 -7 3 1.72 0.30 -23 -7 3 2.38 0.28 -23 -7 2 0.06 0.22 -23 -7 2 -0.13 0.23 -23 -7 1 7.61 0.55 -23 -7 1 5.96 0.48 23 7 0 0.33 0.27 23 7 1 2.03 0.35 -23 -7 -1 1.76 0.30 23 7 2 0.40 0.21 23 7 2 0.63 0.22 -23 -8 2 6.91 0.48 23 8 -1 1.75 0.24 23 8 0 0.49 0.20 23 8 1 6.45 0.47 24 0 -5 0.04 0.16 -24 0 5 -0.07 0.16 24 0 -4 22.83 1.12 24 0 -4 20.70 1.07 24 0 -3 0.07 0.29 -24 0 3 -0.20 0.25 24 0 -3 -0.04 0.28 24 0 -2 1.10 0.37 24 0 -2 0.71 0.37 -24 0 1 -0.42 0.53 24 0 -1 -0.42 0.43 24 0 -1 0.39 0.38 24 0 0 101.87 4.39 24 0 0 102.21 4.38 24 0 1 -0.15 0.38 24 0 2 3.57 0.52 24 0 3 -0.20 0.27 24 0 3 -0.17 0.24 24 1 -5 3.68 0.32 24 -1 -5 3.77 0.32 -24 -1 5 4.37 0.36 24 1 -4 0.75 0.20 24 -1 -4 0.81 0.27 -24 -1 4 0.92 0.25 -24 1 4 0.92 0.24 24 1 -4 1.55 0.31 24 1 -3 11.65 0.79 24 -1 -3 13.99 0.88 -24 -1 3 12.63 0.85 -24 -1 3 9.69 0.68 -24 1 3 10.26 0.68 24 1 -3 13.29 0.84 24 1 -2 101.16 4.31 24 1 -2 99.62 4.30 24 -1 -2 106.11 4.35 24 1 -1 -0.05 0.32 24 -1 -1 0.24 0.37 -24 1 1 -0.47 0.49 -24 -1 1 -0.26 0.50 24 1 -1 -0.09 0.43 24 1 0 23.70 1.34 -24 1 0 21.10 1.33 -24 -1 0 19.52 1.31 24 1 0 21.04 1.30 24 1 1 0.91 0.41 -24 1 -1 0.37 0.39 -24 -1 -1 0.50 0.39 24 1 2 3.93 0.53 24 -1 2 3.42 0.50 24 1 2 3.67 0.53 24 1 3 5.19 0.49 24 -1 3 4.65 0.46 -24 -2 4 7.66 0.53 -24 2 4 6.30 0.48 24 2 -4 8.96 0.59 24 -2 -4 7.25 0.56 -24 -2 4 9.12 0.61 24 -2 -4 9.00 0.61 24 -2 -3 12.11 0.80 24 2 -3 10.67 0.68 -24 -2 3 9.10 0.61 -24 2 3 8.66 0.58 24 2 -3 10.45 0.75 24 -2 -3 10.13 0.72 -24 -2 3 10.99 0.79 -24 -2 3 9.76 0.71 24 2 -2 4.56 0.51 24 -2 -2 3.87 0.54 24 2 -2 4.66 0.55 24 -2 -2 4.36 0.53 24 2 -1 0.22 0.32 -24 2 1 -0.10 0.49 -24 -2 1 -0.48 0.50 24 2 -1 0.04 0.35 24 -2 -1 0.82 0.39 -24 2 0 23.32 1.46 -24 -2 0 24.79 1.47 24 2 0 29.75 1.50 24 -2 0 25.42 1.45 24 2 0 26.47 1.47 24 -2 0 25.73 1.47 24 2 1 0.94 0.38 24 -2 1 1.01 0.41 24 2 1 0.76 0.38 24 -2 1 0.56 0.39 24 2 2 0.76 0.34 24 -2 2 0.67 0.30 24 2 3 -0.22 0.25 24 2 3 -0.08 0.22 24 -2 3 -0.14 0.21 24 -3 -4 13.21 0.75 -24 -3 4 12.60 0.76 24 3 -4 11.19 0.66 -24 -3 4 11.74 0.71 -24 -3 4 12.99 0.75 -24 -3 3 3.36 0.38 24 3 -3 3.03 0.38 24 3 -2 0.99 0.28 -24 -3 2 0.94 0.23 24 3 -2 1.50 0.37 24 -3 -2 1.31 0.37 24 3 -1 -0.18 0.28 24 -3 -1 0.25 0.31 24 -3 -1 -0.46 0.34 24 3 0 32.15 1.55 24 -3 0 28.38 1.53 24 3 0 27.38 1.51 24 -3 0 28.95 1.55 24 3 1 2.05 0.42 24 -3 1 2.95 0.45 24 3 1 3.07 0.43 24 -3 1 2.20 0.41 24 3 2 28.44 1.46 24 3 3 0.18 0.19 -24 -4 4 8.89 0.58 -24 -4 4 9.34 0.58 24 -4 -3 -0.21 0.25 -24 -4 3 0.28 0.16 -24 -4 3 -0.10 0.25 24 4 -3 0.13 0.16 -24 -4 2 3.09 0.44 24 4 -2 2.56 0.33 24 -4 -2 2.85 0.40 24 -4 -1 9.52 0.72 24 4 -1 7.38 0.57 -24 -4 1 8.57 0.70 24 4 -1 9.32 0.66 24 4 0 -0.03 0.22 24 4 0 -0.60 0.33 -24 -4 0 0.10 0.19 24 4 1 4.68 0.47 -24 -4 -2 0.41 0.22 24 4 2 0.56 0.23 24 4 2 0.03 0.19 -24 -4 -3 0.18 0.13 -24 -5 3 20.43 1.02 24 -5 -3 17.16 0.94 -24 -5 3 20.25 1.00 -24 -5 2 2.09 0.33 -24 -5 2 1.53 0.30 -24 -5 1 16.76 0.96 -24 -5 1 16.53 0.92 -24 -5 0 5.39 0.48 24 5 1 5.27 0.48 24 5 2 0.52 0.20 -24 -5 -2 1.16 0.21 -24 -6 2 0.91 0.20 -24 -6 2 1.05 0.21 24 6 -2 1.14 0.21 24 6 -1 3.40 0.36 -24 -6 1 2.04 0.26 24 6 0 0.37 0.22 24 6 1 13.83 0.74 24 6 1 11.25 0.70 25 0 -3 -0.07 0.20 25 0 -3 -0.04 0.15 25 0 -2 9.84 0.65 25 0 -2 7.66 0.60 25 0 -1 -0.45 0.36 25 0 -1 0.13 0.25 25 0 0 20.42 1.15 25 0 0 21.89 1.17 25 0 1 -0.21 0.26 25 0 1 -0.09 0.24 25 0 2 69.46 2.87 25 1 -3 -0.11 0.17 25 -1 -3 0.02 0.16 25 1 -2 5.67 0.47 -25 -1 2 4.38 0.44 25 1 -2 4.37 0.42 25 -1 -2 5.54 0.48 25 1 -1 0.41 0.27 25 1 -1 0.46 0.24 25 -1 -1 0.86 0.29 25 1 0 1.72 0.35 25 1 0 1.46 0.34 25 1 1 0.99 0.29 25 1 1 1.42 0.28 25 1 2 16.45 0.83 25 -1 2 15.06 0.81 25 1 2 15.70 0.83 25 -1 2 13.91 0.79 25 -2 -3 -0.08 0.15 25 2 -2 6.00 0.47 25 -2 -2 5.12 0.45 25 -2 -2 6.45 0.51 -25 -2 2 5.50 0.47 25 2 -1 11.34 0.73 25 -2 -1 11.09 0.72 25 2 -1 9.94 0.66 25 2 0 13.76 0.82 25 -2 0 13.11 0.81 25 -2 0 12.94 0.81 25 2 0 13.06 0.79 25 2 1 16.36 0.88 25 -2 1 14.93 0.85 -25 -3 2 5.15 0.42 -25 -3 1 2.05 0.31 25 -3 -1 2.19 0.32 25 3 -1 2.32 0.28 25 -3 0 6.28 0.48 25 3 0 6.88 0.47 -25 -3 0 5.74 0.47 -25 -4 1 7.88 0.51 25 4 0 0.51 0.18 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 20167 _shelx_res_file ; TITL ZV3757 in P2(1)/c zv3757.res created by SHELXL-2019/3 at 14:51:02 on 17-Jul-2026 CELL 1.54184 20.1286 14.76143 9.97556 90.0000 92.8316 90.0000 ZERR 8.00 0.0002 0.00013 0.00008 0.0000 0.0008 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 136 128 16 24 TEMP -173.0 SIZE 0.09 0.15 0.39 L.S. 30 BOND $H ACTA CONF DFIX 1.370 0.003 O3 C8 O3 C11 O5 C20 O5 C23 DFIX 1.370 0.003 O3' C8' O3' C11' O5' C20' O5' C23' DFIX 1.340 0.003 C8 C9 C10 C11 C20 C21 C22 C23 DFIX 1.340 0.003 C8' C9' C10' C11' C20' C21' C22' C23' DFIX 1.430 0.003 C9 C10 C21 C22 C9' C10' C21' C22' EADP O3' C8' C9' C10' C11' EADP C20 C20' EADP O5' C21' C22' C23' EQIV $1 x, -y+1/2, z-1/2 HTAB N2 O1_$1 EQIV $2 x, -y+3/2, z-1/2 HTAB N4 O4_$2 omit 0 4 5 omit 2 4 5 omit 3 4 5 omit -2 5 5 omit -1 6 5 omit -11 8 5 omit -10 8 5 omit 6 8 5 omit 2 3 6 omit -6 1 5 omit -5 3 5 omit 3 8 5 omit 2 12 5 omit 3 2 5 omit 1 2 6 omit 5 8 5 WGHT 0.053000 5.931000 FVAR 0.35780 O1 4 0.735973 0.263825 0.416332 11.00000 0.02884 0.02761 = 0.01509 0.00144 0.00239 0.00015 O2 4 0.930191 0.194896 0.331241 11.00000 0.02753 0.03703 = 0.02335 0.00041 0.00363 -0.00557 PART 1 O3 4 0.726135 -0.028031 0.289004 10.60000 0.02585 0.02145 = 0.03037 0.00462 0.00378 0.00436 PART 2 O3' 4 0.651363 0.057244 0.136472 10.40000 0.03161 0.04170 = 0.03753 -0.00374 0.00424 -0.00922 PART 0 N1 3 0.782522 0.165313 0.272188 11.00000 0.02446 0.02209 = 0.02182 0.00003 -0.00011 0.00065 N2 3 0.704447 0.270933 0.193925 11.00000 0.02930 0.02806 = 0.01335 -0.00124 0.00183 0.00347 AFIX 3 H2N 2 0.718467 0.254403 0.113215 11.00000 -1.20000 AFIX 0 C1 1 0.739682 0.234995 0.301737 11.00000 0.02058 0.02116 = 0.01792 0.00094 0.00149 -0.00291 C2 1 0.824097 0.130221 0.386898 11.00000 0.02550 0.02305 = 0.02639 0.00525 -0.00174 0.00055 AFIX 23 H2A 2 0.840890 0.069373 0.364152 11.00000 -1.20000 H2B 2 0.796338 0.123743 0.465540 11.00000 -1.20000 AFIX 0 C3 1 0.881490 0.190356 0.423101 11.00000 0.02296 0.02490 = 0.02103 0.00691 0.00139 0.00219 C4 1 0.897515 0.244327 0.529058 11.00000 0.02661 0.02590 = 0.02423 0.00260 -0.00032 0.00190 AFIX 43 H4 2 0.872377 0.253027 0.606158 11.00000 -1.20000 AFIX 0 C5 1 0.959606 0.285783 0.502667 11.00000 0.02917 0.02773 = 0.02980 0.00382 -0.00509 -0.00287 AFIX 43 H5 2 0.983903 0.327312 0.558896 11.00000 -1.20000 AFIX 0 C6 1 0.976934 0.254675 0.383054 11.00000 0.02536 0.03602 = 0.03071 0.00495 -0.00037 -0.00747 AFIX 43 H6 2 1.016140 0.271663 0.340117 11.00000 -1.20000 AFIX 0 C7 1 0.765565 0.099909 0.163761 11.00000 0.02930 0.02358 = 0.02026 -0.00146 0.00447 0.00047 AFIX 23 H7A 2 0.805435 0.063271 0.146441 11.00000 -1.20000 H7B 2 0.752968 0.133674 0.080602 11.00000 -1.20000 AFIX 0 PART 1 C8 1 0.709756 0.037611 0.195967 10.60000 0.02859 0.01257 = 0.01193 -0.00280 0.00019 0.00800 C9 1 0.644688 0.033021 0.159704 10.60000 0.02520 0.02334 = 0.03747 -0.00371 -0.00554 -0.00053 AFIX 43 H9A 2 0.620994 0.071540 0.097844 10.60000 -1.20000 AFIX 0 C10 1 0.617945 -0.041032 0.232166 10.60000 0.02162 0.02620 = 0.03332 -0.00506 0.00404 0.00088 AFIX 43 H10A 2 0.573193 -0.061697 0.227695 10.60000 -1.20000 AFIX 0 C11 1 0.668788 -0.075341 0.307607 10.60000 0.03004 0.02074 = 0.03509 0.00216 0.01206 -0.00069 AFIX 43 H11A 2 0.665511 -0.125728 0.366157 10.60000 -1.20000 AFIX 0 PART 2 C8' 1 0.711238 0.038247 0.201977 10.40000 0.03161 0.04170 = 0.03753 -0.00374 0.00424 -0.00922 C9' 1 0.704559 -0.034628 0.280355 10.40000 0.03161 0.04170 = 0.03753 -0.00374 0.00424 -0.00922 AFIX 43 H9B 2 0.738754 -0.062110 0.335402 10.40000 -1.20000 AFIX 0 C10' 1 0.636849 -0.063598 0.266346 10.40000 0.03161 0.04170 = 0.03753 -0.00374 0.00424 -0.00922 AFIX 43 H10B 2 0.617100 -0.113450 0.309578 10.40000 -1.20000 AFIX 0 C11' 1 0.607135 -0.005598 0.179380 10.40000 0.03161 0.04170 = 0.03753 -0.00374 0.00424 -0.00922 AFIX 43 H11B 2 0.561389 -0.007764 0.151164 10.40000 -1.20000 AFIX 0 PART 0 C12 1 0.655649 0.339511 0.199091 11.00000 0.02117 0.02598 = 0.02100 -0.00261 -0.00161 -0.00113 C13 1 0.642926 0.391805 0.084418 11.00000 0.02557 0.02777 = 0.02393 0.00126 0.00159 -0.00082 AFIX 43 H13 2 0.667850 0.381825 0.007354 11.00000 -1.20000 AFIX 0 C14 1 0.594123 0.458404 0.081758 11.00000 0.02641 0.02801 = 0.03301 0.00518 -0.00284 -0.00152 AFIX 43 H14 2 0.585419 0.492990 0.002518 11.00000 -1.20000 AFIX 0 C15 1 0.558103 0.474638 0.193993 11.00000 0.02427 0.03659 = 0.04006 -0.00271 -0.00267 0.00640 AFIX 43 H15 2 0.525088 0.520663 0.192665 11.00000 -1.20000 AFIX 0 C16 1 0.570749 0.423196 0.307608 11.00000 0.03376 0.06381 = 0.02924 -0.00265 0.00368 0.01921 AFIX 43 H16 2 0.546302 0.434362 0.384976 11.00000 -1.20000 AFIX 0 C17 1 0.618712 0.355117 0.311165 11.00000 0.03172 0.05340 = 0.02507 0.00535 0.00326 0.01335 AFIX 43 H17 2 0.626191 0.319475 0.389759 11.00000 -1.20000 AFIX 0 O4 4 0.774044 0.783940 0.463918 11.00000 0.03039 0.02933 = 0.01609 -0.00089 0.00267 0.00146 PART 1 O5 4 0.573603 0.685509 0.349200 10.60000 0.02559 0.07385 = 0.02171 -0.00255 -0.00782 0.02328 PART 2 O5' 4 0.588648 0.754940 0.517648 10.40000 0.05297 0.07641 = 0.12288 -0.04645 -0.02043 0.01741 PART 0 O6 4 0.778329 0.486330 0.337065 11.00000 0.03288 0.02566 = 0.02677 0.00595 0.00590 0.00354 N3 3 0.722074 0.674065 0.338248 11.00000 0.02459 0.02298 = 0.01982 0.00161 0.00452 0.00020 N4 3 0.803782 0.763679 0.248243 11.00000 0.02576 0.02285 = 0.01614 -0.00182 0.00190 -0.00226 AFIX 3 H4N 2 0.790312 0.742669 0.166683 11.00000 -1.20000 AFIX 0 C18 1 0.767366 0.742675 0.356242 11.00000 0.02215 0.02230 = 0.01615 0.00284 0.00119 0.00417 C19 1 0.682323 0.648486 0.452302 11.00000 0.02382 0.02731 = 0.02711 0.00688 0.00508 0.00155 AFIX 23 H18A 2 0.709067 0.660842 0.536268 11.00000 -1.20000 H19B 2 0.674325 0.582352 0.448025 11.00000 -1.20000 AFIX 0 PART 1 C20 1 0.615168 0.696077 0.460902 10.60000 0.02410 0.02584 = 0.01734 0.00278 0.01082 0.00333 C21 1 0.591649 0.752311 0.552236 10.60000 0.04506 0.03205 = 0.04904 -0.00478 0.03019 -0.00861 AFIX 43 H21A 2 0.613037 0.771586 0.634353 10.60000 -1.20000 AFIX 0 C22 1 0.526900 0.776937 0.498293 10.60000 0.03770 0.03035 = 0.08055 0.02538 0.03784 0.02308 AFIX 43 H22A 2 0.495344 0.814112 0.539855 10.60000 -1.20000 AFIX 0 C23 1 0.519616 0.737444 0.378313 10.60000 0.01956 0.07911 = 0.06534 0.01657 -0.01011 0.02101 AFIX 43 H23A 2 0.481364 0.744451 0.319557 10.60000 -1.20000 AFIX 0 PART 2 C20' 1 0.620204 0.693222 0.440644 10.40000 0.02410 0.02584 = 0.01734 0.00278 0.01082 0.00333 C21' 1 0.571424 0.659755 0.358815 10.40000 0.05297 0.07641 = 0.12288 -0.04645 -0.02043 0.01741 AFIX 43 H21B 2 0.577458 0.611488 0.297609 10.40000 -1.20000 AFIX 0 C22' 1 0.509306 0.704657 0.373736 10.40000 0.05297 0.07641 = 0.12288 -0.04645 -0.02043 0.01741 AFIX 43 H22B 2 0.467395 0.692505 0.329415 10.40000 -1.20000 AFIX 0 C23' 1 0.524970 0.768078 0.465741 10.40000 0.05297 0.07641 = 0.12288 -0.04645 -0.02043 0.01741 AFIX 43 H23B 2 0.496192 0.815340 0.491410 10.40000 -1.20000 AFIX 0 PART 0 C24 1 0.720540 0.611426 0.223413 11.00000 0.02369 0.02392 = 0.02266 0.00104 -0.00061 -0.00271 AFIX 23 H24A 2 0.722451 0.646887 0.139457 11.00000 -1.20000 H24B 2 0.677921 0.577832 0.220027 11.00000 -1.20000 AFIX 0 C25 1 0.776457 0.545470 0.230636 11.00000 0.02673 0.01913 = 0.02054 0.00151 0.00011 -0.00473 C26 1 0.828094 0.530272 0.153079 11.00000 0.03485 0.02500 = 0.02690 -0.00226 0.00829 -0.00317 AFIX 43 H26 2 0.838036 0.561857 0.073551 11.00000 -1.20000 AFIX 0 C27 1 0.865188 0.456885 0.214280 11.00000 0.02864 0.02559 = 0.03585 -0.00739 0.00336 0.00012 AFIX 43 H27 2 0.904671 0.430420 0.183513 11.00000 -1.20000 AFIX 0 C28 1 0.833236 0.433171 0.322990 11.00000 0.03402 0.02345 = 0.03044 -0.00132 -0.00188 0.00442 AFIX 43 H28 2 0.846796 0.385737 0.382614 11.00000 -1.20000 AFIX 0 C29 1 0.853866 0.831233 0.249556 11.00000 0.02039 0.02034 = 0.02368 -0.00167 0.00377 0.00252 C30 1 0.861903 0.880963 0.131851 11.00000 0.02226 0.02422 = 0.02947 0.00286 0.00223 0.00246 AFIX 43 H30 2 0.833586 0.869805 0.054597 11.00000 -1.20000 AFIX 0 C31 1 0.911324 0.946686 0.127997 11.00000 0.02627 0.02441 = 0.03897 0.00603 0.00713 0.00241 AFIX 43 H31 2 0.916819 0.979950 0.047775 11.00000 -1.20000 AFIX 0 C32 1 0.952760 0.964004 0.240923 11.00000 0.02340 0.02371 = 0.04918 -0.00224 0.00362 -0.00125 AFIX 43 H32 2 0.985742 1.009955 0.238964 11.00000 -1.20000 AFIX 0 C33 1 0.945350 0.913523 0.356018 11.00000 0.02443 0.03188 = 0.03712 -0.00964 0.00004 -0.00059 AFIX 43 H33 2 0.973921 0.924638 0.432916 11.00000 -1.20000 AFIX 0 C34 1 0.896799 0.846786 0.361099 11.00000 0.02335 0.02851 = 0.02617 -0.00326 0.00132 0.00317 AFIX 43 H34 2 0.892900 0.811896 0.440347 11.00000 -1.20000 AFIX 0 HKLF 4 REM ZV3757 in P2(1)/c REM wR2 = 0.1813, GooF = S = 1.094, Restrained GooF = 1.093 for all data REM R1 = 0.0676 for 5840 Fo > 4sig(Fo) and 0.0713 for all 6425 data REM 439 parameters refined using 20 restraints END WGHT 0.0530 5.9309 REM Highest difference peak 0.587, deepest hole -0.495, 1-sigma level 0.073 Q1 1 0.7318 0.2391 0.5071 11.00000 0.05 0.59 Q2 1 0.5884 0.6951 0.2894 11.00000 0.05 0.55 Q3 1 0.5207 0.7589 0.4257 11.00000 0.05 0.45 Q4 1 0.7374 0.2667 0.2249 11.00000 0.05 0.44 Q5 1 0.7716 0.7443 0.5543 11.00000 0.05 0.43 Q6 1 0.8107 0.7612 0.4550 11.00000 0.05 0.38 Q7 1 0.5546 0.6400 0.4267 11.00000 0.05 0.37 Q8 1 0.7709 0.7409 0.1580 11.00000 0.05 0.37 Q9 1 0.7326 0.2403 0.1029 11.00000 0.05 0.36 Q10 1 0.5264 0.7553 0.2909 11.00000 0.05 0.35 Q11 1 0.5920 0.7092 0.3749 11.00000 0.05 0.33 Q12 1 0.8329 0.0597 0.0218 11.00000 0.05 0.32 Q13 1 0.7726 0.7662 0.2798 11.00000 0.05 0.31 Q14 1 0.8586 0.8402 0.4760 11.00000 0.05 0.31 Q15 1 0.7778 0.5009 0.1466 11.00000 0.05 0.31 Q16 1 0.5947 0.7588 0.4053 11.00000 0.05 0.30 Q17 1 0.8565 0.8424 -0.1239 11.00000 0.05 0.29 Q18 1 0.5926 0.0435 0.1836 11.00000 0.05 0.29 Q19 1 0.5629 0.7151 0.3582 11.00000 0.05 0.28 Q20 1 0.5932 0.7435 0.6452 11.00000 0.05 0.28 ; _shelx_res_checksum 4434 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 0.73597(8) 0.26382(12) 0.41633(16) 0.0238(4) Uani d 1 . . O O2 0.93019(9) 0.19490(13) 0.33124(17) 0.0292(4) Uani d 1 . . O O3 0.72614(15) -0.0280(2) 0.2890(4) 0.0258(7) Uani d 0.6 A 1 O O3' 0.6514(4) 0.0572(6) 0.1365(9) 0.0369(11) Uani d 0.4 B 2 N N1 0.78252(10) 0.16531(14) 0.2722(2) 0.0228(4) Uani d 1 . . N N2 0.70445(10) 0.27093(14) 0.19393(19) 0.0235(4) Uani d 1 . . H H2N 0.718467 0.254403 0.113215 0.028 Uiso d 1 . . C C1 0.73968(11) 0.23500(15) 0.3017(2) 0.0199(4) Uani d 1 . . C C2 0.82410(12) 0.13022(17) 0.3869(2) 0.0251(5) Uani d 1 . . H H2A 0.840890 0.069373 0.364152 0.030 Uiso calc 1 . . H H2B 0.796338 0.123743 0.465540 0.030 Uiso calc 1 . . C C3 0.88149(12) 0.19036(16) 0.4231(2) 0.0230(5) Uani d 1 . . C C4 0.89752(12) 0.24433(17) 0.5291(2) 0.0256(5) Uani d 1 . . H H4 0.872377 0.253027 0.606158 0.031 Uiso calc 1 . . C C5 0.95961(13) 0.28578(18) 0.5027(3) 0.0291(5) Uani d 1 . . H H5 0.983903 0.327312 0.558896 0.035 Uiso calc 1 . . C C6 0.97693(13) 0.25468(19) 0.3831(3) 0.0308(6) Uani d 1 . . H H6 1.016140 0.271663 0.340117 0.037 Uiso calc 1 . . C C7 0.76556(12) 0.09991(16) 0.1638(2) 0.0243(5) Uani d 1 . . H H7A 0.805435 0.063271 0.146441 0.029 Uiso calc 1 C 1 H H7B 0.752968 0.133674 0.080602 0.029 Uiso calc 1 C 1 C C8 0.7098(3) 0.0376(6) 0.1960(9) 0.0177(9) Uani d 0.6 A 1 C C9 0.6447(3) 0.0330(4) 0.1597(7) 0.0289(13) Uani d 0.6 A 1 H H9A 0.620994 0.071540 0.097844 0.035 Uiso calc 0.6 A 1 C C10 0.61794(19) -0.0410(3) 0.2322(5) 0.0270(10) Uani d 0.6 A 1 H H10A 0.573193 -0.061697 0.227695 0.032 Uiso calc 0.6 A 1 C C11 0.66879(19) -0.0753(3) 0.3076(4) 0.0283(9) Uani d 0.6 A 1 H H11A 0.665511 -0.125728 0.366157 0.034 Uiso calc 0.6 A 1 C C8' 0.7112(6) 0.0382(13) 0.202(2) 0.0369(11) Uani d 0.4 B 2 C C9' 0.7046(4) -0.0346(8) 0.2804(12) 0.0369(11) Uani d 0.4 B 2 H H9B 0.738754 -0.062110 0.335402 0.044 Uiso calc 0.4 B 2 C C10' 0.6368(4) -0.0636(6) 0.2663(10) 0.0369(11) Uani d 0.4 B 2 H H10B 0.617100 -0.113450 0.309578 0.044 Uiso calc 0.4 B 2 C C11' 0.6071(4) -0.0056(5) 0.1794(8) 0.0369(11) Uani d 0.4 B 2 H H11B 0.561389 -0.007764 0.151164 0.044 Uiso calc 0.4 B 2 C C12 0.65565(12) 0.33951(16) 0.1991(2) 0.0228(5) Uani d 1 . . C C13 0.64293(12) 0.39180(17) 0.0844(2) 0.0257(5) Uani d 1 . . H H13 0.667850 0.381825 0.007354 0.031 Uiso calc 1 . . C C14 0.59412(13) 0.45840(18) 0.0818(3) 0.0293(5) Uani d 1 . . H H14 0.585419 0.492990 0.002518 0.035 Uiso calc 1 . . C C15 0.55810(13) 0.4746(2) 0.1940(3) 0.0338(6) Uani d 1 . . H H15 0.525088 0.520663 0.192665 0.041 Uiso calc 1 . . C C16 0.57075(15) 0.4232(2) 0.3076(3) 0.0422(7) Uani d 1 . . H H16 0.546302 0.434362 0.384976 0.051 Uiso calc 1 . . C C17 0.61871(14) 0.3551(2) 0.3112(3) 0.0367(6) Uani d 1 . . H H17 0.626191 0.319475 0.389759 0.044 Uiso calc 1 . . O O4 0.77404(9) 0.78394(12) 0.46392(16) 0.0252(4) Uani d 1 . . O O5 0.5736(2) 0.6855(4) 0.3492(5) 0.0407(13) Uani d 0.6 D 1 O O5' 0.5886(6) 0.7549(10) 0.5176(14) 0.085(3) Uani d 0.4 E 2 O O6 0.77833(9) 0.48633(12) 0.33707(18) 0.0283(4) Uani d 1 . . N N3 0.72207(10) 0.67406(14) 0.3382(2) 0.0224(4) Uani d 1 . . N N4 0.80378(10) 0.76368(13) 0.24824(19) 0.0216(4) Uani d 1 . . H H4N 0.790312 0.742669 0.166683 0.026 Uiso d 1 . . C C18 0.76737(11) 0.74267(16) 0.3562(2) 0.0202(4) Uani d 1 . . C C19 0.68232(12) 0.64849(17) 0.4523(3) 0.0260(5) Uani d 1 . . H H18A 0.709067 0.660842 0.536268 0.031 Uiso calc 1 F 1 H H19B 0.674325 0.582352 0.448025 0.031 Uiso calc 1 F 1 C C20 0.6152(7) 0.6961(14) 0.4609(11) 0.0221(15) Uani d 0.6 D 1 C C21 0.5916(3) 0.7523(6) 0.5522(7) 0.0411(18) Uani d 0.6 D 1 H H21A 0.613037 0.771586 0.634353 0.049 Uiso calc 0.6 D 1 C C22 0.5269(3) 0.7769(4) 0.4983(7) 0.048(2) Uani d 0.6 D 1 H H22A 0.495344 0.814112 0.539855 0.058 Uiso calc 0.6 D 1 C C23 0.5196(3) 0.7374(5) 0.3783(7) 0.055(2) Uani d 0.6 D 1 H H23A 0.481364 0.744451 0.319557 0.066 Uiso calc 0.6 D 1 C C20' 0.6202(11) 0.693(2) 0.441(2) 0.0221(15) Uani d 0.4 E 2 C C21' 0.5714(8) 0.6598(13) 0.359(2) 0.085(3) Uani d 0.4 E 2 H H21B 0.577458 0.611488 0.297609 0.102 Uiso calc 0.4 E 2 C C22' 0.5093(8) 0.7047(10) 0.374(2) 0.085(3) Uani d 0.4 E 2 H H22B 0.467395 0.692505 0.329415 0.102 Uiso calc 0.4 E 2 C C23' 0.5250(7) 0.7681(13) 0.466(2) 0.085(3) Uani d 0.4 E 2 H H23B 0.496192 0.815340 0.491410 0.102 Uiso calc 0.4 E 2 C C24 0.72054(12) 0.61143(16) 0.2234(2) 0.0235(5) Uani d 1 . . H H24A 0.722451 0.646887 0.139457 0.028 Uiso calc 1 . . H H24B 0.677921 0.577832 0.220027 0.028 Uiso calc 1 . . C C25 0.77646(12) 0.54547(15) 0.2306(2) 0.0222(5) Uani d 1 . . C C26 0.82809(13) 0.53027(17) 0.1531(3) 0.0287(5) Uani d 1 . . H H26 0.838036 0.561857 0.073551 0.034 Uiso calc 1 . . C C27 0.86519(13) 0.45689(18) 0.2143(3) 0.0300(5) Uani d 1 . . H H27 0.904671 0.430420 0.183513 0.036 Uiso calc 1 . . C C28 0.83324(13) 0.43317(18) 0.3230(3) 0.0294(5) Uani d 1 . . H H28 0.846796 0.385737 0.382614 0.035 Uiso calc 1 . . C C29 0.85387(11) 0.83123(16) 0.2496(2) 0.0214(5) Uani d 1 . . C C30 0.86190(12) 0.88096(17) 0.1319(3) 0.0253(5) Uani d 1 . . H H30 0.833586 0.869805 0.054597 0.030 Uiso calc 1 . . C C31 0.91132(13) 0.94669(17) 0.1280(3) 0.0297(5) Uani d 1 . . H H31 0.916819 0.979950 0.047775 0.036 Uiso calc 1 . . C C32 0.95276(13) 0.96400(18) 0.2409(3) 0.0320(6) Uani d 1 . . H H32 0.985742 1.009955 0.238964 0.038 Uiso calc 1 . . C C33 0.94535(13) 0.91352(19) 0.3560(3) 0.0312(6) Uani d 1 . . H H33 0.973921 0.924638 0.432916 0.037 Uiso calc 1 . . C C34 0.89680(12) 0.84679(17) 0.3611(3) 0.0260(5) Uani d 1 . . H H34 0.892900 0.811896 0.440347 0.031 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 0.0288(9) 0.0276(9) 0.0151(7) 0.0001(7) 0.0024(6) 0.0014(6) O2 0.0275(9) 0.0370(10) 0.0234(8) -0.0056(8) 0.0036(7) 0.0004(7) O3 0.0258(17) 0.0215(16) 0.0304(16) 0.0044(14) 0.0038(16) 0.0046(13) O3' 0.032(2) 0.042(3) 0.038(2) -0.009(2) 0.0042(17) -0.0037(19) N1 0.0245(10) 0.0221(10) 0.0218(10) 0.0007(8) -0.0001(8) 0.0000(8) N2 0.0293(10) 0.0281(10) 0.0133(8) 0.0035(8) 0.0018(7) -0.0012(7) C1 0.0206(10) 0.0212(11) 0.0179(10) -0.0029(8) 0.0015(8) 0.0009(8) C2 0.0255(12) 0.0230(11) 0.0264(12) 0.0005(9) -0.0017(9) 0.0052(9) C3 0.0230(11) 0.0249(11) 0.0210(11) 0.0022(9) 0.0014(9) 0.0069(9) C4 0.0266(12) 0.0259(12) 0.0242(11) 0.0019(9) -0.0003(9) 0.0026(9) C5 0.0292(12) 0.0277(12) 0.0298(12) -0.0029(10) -0.0051(10) 0.0038(10) C6 0.0254(12) 0.0360(14) 0.0307(13) -0.0075(10) -0.0004(10) 0.0049(11) C7 0.0293(12) 0.0236(11) 0.0203(11) 0.0005(9) 0.0045(9) -0.0015(9) C8 0.029(2) 0.0126(18) 0.012(2) 0.0080(16) 0.0002(16) -0.0028(15) C9 0.025(3) 0.023(3) 0.037(3) -0.001(2) -0.006(2) -0.004(2) C10 0.022(2) 0.026(3) 0.033(3) 0.0009(19) 0.004(2) -0.005(2) C11 0.030(2) 0.021(2) 0.035(2) -0.0007(18) 0.012(2) 0.0022(17) C8' 0.032(2) 0.042(3) 0.038(2) -0.009(2) 0.0042(17) -0.0037(19) C9' 0.032(2) 0.042(3) 0.038(2) -0.009(2) 0.0042(17) -0.0037(19) C10' 0.032(2) 0.042(3) 0.038(2) -0.009(2) 0.0042(17) -0.0037(19) C11' 0.032(2) 0.042(3) 0.038(2) -0.009(2) 0.0042(17) -0.0037(19) C12 0.0212(11) 0.0260(11) 0.0210(11) -0.0011(9) -0.0016(8) -0.0026(9) C13 0.0256(12) 0.0278(12) 0.0239(11) -0.0008(9) 0.0016(9) 0.0013(9) C14 0.0264(12) 0.0280(12) 0.0330(13) -0.0015(10) -0.0028(10) 0.0052(10) C15 0.0243(12) 0.0366(14) 0.0401(15) 0.0064(11) -0.0027(11) -0.0027(12) C16 0.0338(14) 0.064(2) 0.0292(14) 0.0192(14) 0.0037(11) -0.0027(13) C17 0.0317(14) 0.0534(18) 0.0251(13) 0.0133(13) 0.0033(10) 0.0053(12) O4 0.0304(9) 0.0293(9) 0.0161(7) 0.0015(7) 0.0027(6) -0.0009(6) O5 0.0256(17) 0.074(4) 0.0217(16) 0.023(2) -0.0078(13) -0.003(2) O5' 0.053(4) 0.076(5) 0.123(7) 0.017(3) -0.020(4) -0.046(5) O6 0.0329(9) 0.0257(9) 0.0268(9) 0.0035(7) 0.0059(7) 0.0060(7) N3 0.0246(10) 0.0230(10) 0.0198(9) 0.0002(8) 0.0045(7) 0.0016(7) N4 0.0258(10) 0.0229(10) 0.0161(9) -0.0023(8) 0.0019(7) -0.0018(7) C18 0.0221(11) 0.0223(11) 0.0162(10) 0.0042(8) 0.0012(8) 0.0028(8) C19 0.0238(11) 0.0273(12) 0.0271(12) 0.0016(9) 0.0051(9) 0.0069(10) C20 0.024(2) 0.0258(17) 0.017(4) 0.0033(15) 0.011(3) 0.003(3) C21 0.045(4) 0.032(3) 0.049(4) -0.009(3) 0.030(3) -0.005(3) C22 0.038(3) 0.030(3) 0.081(5) 0.023(2) 0.038(3) 0.025(3) C23 0.020(3) 0.079(6) 0.065(4) 0.021(3) -0.010(3) 0.017(5) C20' 0.024(2) 0.0258(17) 0.017(4) 0.0033(15) 0.011(3) 0.003(3) C21' 0.053(4) 0.076(5) 0.123(7) 0.017(3) -0.020(4) -0.046(5) C22' 0.053(4) 0.076(5) 0.123(7) 0.017(3) -0.020(4) -0.046(5) C23' 0.053(4) 0.076(5) 0.123(7) 0.017(3) -0.020(4) -0.046(5) C24 0.0237(11) 0.0239(11) 0.0227(11) -0.0027(9) -0.0006(9) 0.0010(9) C25 0.0267(11) 0.0191(11) 0.0205(11) -0.0047(9) 0.0001(9) 0.0015(8) C26 0.0348(13) 0.0250(12) 0.0269(12) -0.0032(10) 0.0083(10) -0.0023(10) C27 0.0286(12) 0.0256(12) 0.0358(14) 0.0001(10) 0.0034(10) -0.0074(10) C28 0.0340(13) 0.0234(12) 0.0304(13) 0.0044(10) -0.0019(10) -0.0013(10) C29 0.0204(10) 0.0203(11) 0.0237(11) 0.0025(8) 0.0038(8) -0.0017(9) C30 0.0223(11) 0.0242(11) 0.0295(12) 0.0025(9) 0.0022(9) 0.0029(9) C31 0.0263(12) 0.0244(12) 0.0390(14) 0.0024(10) 0.0071(10) 0.0060(10) C32 0.0234(12) 0.0237(12) 0.0492(16) -0.0013(10) 0.0036(11) -0.0022(11) C33 0.0244(12) 0.0319(13) 0.0371(14) -0.0006(10) 0.0000(10) -0.0096(11) C34 0.0234(11) 0.0285(12) 0.0262(12) 0.0032(9) 0.0013(9) -0.0033(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C6 O2 C3 . . 106.2(2) ? C11 O3 C8 . . 106.0(4) ? C11' O3' C8' . . 106.4(8) ? C1 N1 C7 . . 121.20(19) ? C1 N1 C2 . . 115.52(19) ? C7 N1 C2 . . 116.07(19) ? C1 N2 C12 . . 125.8(2) ? C1 N2 H2N . . 115.2 ? C12 N2 H2N . . 118.4 ? O1 C1 N2 . . 123.1(2) ? O1 C1 N1 . . 121.6(2) ? N2 C1 N1 . . 115.2(2) ? N1 C2 C3 . . 112.47(19) ? N1 C2 H2A . . 109.1 ? C3 C2 H2A . . 109.1 ? N1 C2 H2B . . 109.1 ? C3 C2 H2B . . 109.1 ? H2A C2 H2B . . 107.8 ? C4 C3 O2 . . 110.0(2) ? C4 C3 C2 . . 134.0(2) ? O2 C3 C2 . . 116.0(2) ? C3 C4 C5 . . 106.6(2) ? C3 C4 H4 . . 126.7 ? C5 C4 H4 . . 126.7 ? C6 C5 C4 . . 106.6(2) ? C6 C5 H5 . . 126.7 ? C4 C5 H5 . . 126.7 ? C5 C6 O2 . . 110.6(2) ? C5 C6 H6 . . 124.7 ? O2 C6 H6 . . 124.7 ? N1 C7 C8' . . 111.0(11) ? N1 C7 C8 . . 113.1(5) ? N1 C7 H7A . . 109.0 ? C8 C7 H7A . . 109.0 ? N1 C7 H7B . . 109.0 ? C8 C7 H7B . . 109.0 ? H7A C7 H7B . . 107.8 ? C9 C8 O3 . . 110.2(5) ? C9 C8 C7 . . 134.8(4) ? O3 C8 C7 . . 114.9(4) ? C8 C9 C10 . . 106.8(5) ? C8 C9 H9A . . 126.6 ? C10 C9 H9A . . 126.6 ? C11 C10 C9 . . 106.1(4) ? C11 C10 H10A . . 127.0 ? C9 C10 H10A . . 127.0 ? C10 C11 O3 . . 110.9(3) ? C10 C11 H11A . . 124.5 ? O3 C11 H11A . . 124.5 ? C9' C8' O3' . . 109.3(10) ? C9' C8' C7 . . 137.5(8) ? O3' C8' C7 . . 113.1(7) ? C8' C9' C10' . . 107.8(9) ? C8' C9' H9B . . 126.1 ? C10' C9' H9B . . 126.1 ? C11' C10' C9' . . 105.4(8) ? C11' C10' H10B . . 127.3 ? C9' C10' H10B . . 127.3 ? C10' C11' O3' . . 111.1(8) ? C10' C11' H11B . . 124.5 ? O3' C11' H11B . . 124.5 ? C17 C12 C13 . . 118.9(2) ? C17 C12 N2 . . 123.2(2) ? C13 C12 N2 . . 117.8(2) ? C14 C13 C12 . . 120.6(2) ? C14 C13 H13 . . 119.7 ? C12 C13 H13 . . 119.7 ? C15 C14 C13 . . 120.3(2) ? C15 C14 H14 . . 119.8 ? C13 C14 H14 . . 119.8 ? C16 C15 C14 . . 119.1(3) ? C16 C15 H15 . . 120.4 ? C14 C15 H15 . . 120.4 ? C15 C16 C17 . . 121.2(3) ? C15 C16 H16 . . 119.4 ? C17 C16 H16 . . 119.4 ? C12 C17 C16 . . 119.7(3) ? C12 C17 H17 . . 120.1 ? C16 C17 H17 . . 120.1 ? C20 O5 C23 . . 102.9(6) ? C20' O5' C23' . . 109.5(14) ? C28 O6 C25 . . 106.06(19) ? C18 N3 C24 . . 123.74(19) ? C18 N3 C19 . . 118.2(2) ? C24 N3 C19 . . 116.70(19) ? C18 N4 C29 . . 124.1(2) ? C18 N4 H4N . . 119.0 ? C29 N4 H4N . . 115.7 ? O4 C18 N4 . . 122.2(2) ? O4 C18 N3 . . 121.4(2) ? N4 C18 N3 . . 116.3(2) ? C20' C19 N3 . . 109.2(14) ? N3 C19 C20 . . 116.2(8) ? N3 C19 H18A . . 108.2 ? C20 C19 H18A . . 108.2 ? N3 C19 H19B . . 108.2 ? C20 C19 H19B . . 108.2 ? H18A C19 H19B . . 107.4 ? C21 C20 O5 . . 113.8(7) ? C21 C20 C19 . . 131.9(6) ? O5 C20 C19 . . 114.1(5) ? C20 C21 C22 . . 104.4(6) ? C20 C21 H21A . . 127.8 ? C22 C21 H21A . . 127.8 ? C23 C22 C21 . . 106.5(5) ? C23 C22 H22A . . 126.7 ? C21 C22 H22A . . 126.7 ? C22 C23 O5 . . 112.4(5) ? C22 C23 H23A . . 123.8 ? O5 C23 H23A . . 123.8 ? C21' C20' O5' . . 103.9(16) ? C21' C20' C19 . . 119.8(14) ? O5' C20' C19 . . 134.3(11) ? C20' C21' C22' . . 112.6(16) ? C20' C21' H21B . . 123.7 ? C22' C21' H21B . . 123.7 ? C23' C22' C21' . . 102.6(15) ? C23' C22' H22B . . 128.7 ? C21' C22' H22B . . 128.7 ? C22' C23' O5' . . 110.1(15) ? C22' C23' H23B . . 124.9 ? O5' C23' H23B . . 124.9 ? N3 C24 C25 . . 112.77(19) ? N3 C24 H24A . . 109.0 ? C25 C24 H24A . . 109.0 ? N3 C24 H24B . . 109.0 ? C25 C24 H24B . . 109.0 ? H24A C24 H24B . . 107.8 ? C26 C25 O6 . . 110.3(2) ? C26 C25 C24 . . 133.3(2) ? O6 C25 C24 . . 116.4(2) ? C25 C26 C27 . . 106.4(2) ? C25 C26 H26 . . 126.8 ? C27 C26 H26 . . 126.8 ? C28 C27 C26 . . 106.4(2) ? C28 C27 H27 . . 126.8 ? C26 C27 H27 . . 126.8 ? C27 C28 O6 . . 110.9(2) ? C27 C28 H28 . . 124.5 ? O6 C28 H28 . . 124.5 ? C34 C29 C30 . . 119.3(2) ? C34 C29 N4 . . 122.4(2) ? C30 C29 N4 . . 118.2(2) ? C31 C30 C29 . . 120.1(2) ? C31 C30 H30 . . 120.0 ? C29 C30 H30 . . 120.0 ? C30 C31 C32 . . 120.4(2) ? C30 C31 H31 . . 119.8 ? C32 C31 H31 . . 119.8 ? C33 C32 C31 . . 119.2(2) ? C33 C32 H32 . . 120.4 ? C31 C32 H32 . . 120.4 ? C32 C33 C34 . . 121.1(3) ? C32 C33 H33 . . 119.4 ? C34 C33 H33 . . 119.4 ? C33 C34 C29 . . 119.8(2) ? C33 C34 H34 . . 120.1 ? C29 C34 H34 . . 120.1 ? 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 C1 . 1.226(3) ? O2 C6 . 1.372(3) ? O2 C3 . 1.376(3) ? O3 C11 . 1.370(3) ? O3 C8 . 1.371(3) ? O3' C11' . 1.369(3) ? O3' C8' . 1.371(3) ? N1 C1 . 1.383(3) ? N1 C7 . 1.477(3) ? N1 C2 . 1.478(3) ? N2 C1 . 1.366(3) ? N2 C12 . 1.413(3) ? N2 H2N . 0.8999 ? C2 C3 . 1.487(3) ? C2 H2A . 0.9900 ? C2 H2B . 0.9900 ? C3 C4 . 1.350(4) ? C4 C5 . 1.428(4) ? C4 H4 . 0.9500 ? C5 C6 . 1.341(4) ? C5 H5 . 0.9500 ? C6 H6 . 0.9500 ? C7 C8' . 1.487(12) ? C7 C8 . 1.499(7) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C8 C9 . 1.343(3) ? C9 C10 . 1.430(3) ? C9 H9A . 0.9500 ? C10 C11 . 1.339(3) ? C10 H10A . 0.9500 ? C11 H11A . 0.9500 ? C8' C9' . 1.341(3) ? C9' C10' . 1.429(3) ? C9' H9B . 0.9500 ? C10' C11' . 1.339(3) ? C10' H10B . 0.9500 ? C11' H11B . 0.9500 ? C12 C17 . 1.392(4) ? C12 C13 . 1.393(3) ? C13 C14 . 1.389(4) ? C13 H13 . 0.9500 ? C14 C15 . 1.384(4) ? C14 H14 . 0.9500 ? C15 C16 . 1.377(4) ? C15 H15 . 0.9500 ? C16 C17 . 1.393(4) ? C16 H16 . 0.9500 ? C17 H17 . 0.9500 ? O4 C18 . 1.236(3) ? O5 C20 . 1.369(3) ? O5 C23 . 1.373(3) ? O5' C20' . 1.368(3) ? O5' C23' . 1.372(3) ? O6 C28 . 1.368(3) ? O6 C25 . 1.374(3) ? N3 C18 . 1.369(3) ? N3 C24 . 1.471(3) ? N3 C19 . 1.472(3) ? N4 C18 . 1.368(3) ? N4 C29 . 1.418(3) ? N4 H4N . 0.8999 ? C19 C20' . 1.414(14) ? C19 C20 . 1.530(9) ? C19 H18A . 0.9900 ? C19 H19B . 0.9900 ? C20 C21 . 1.336(3) ? C21 C22 . 1.432(3) ? C21 H21A . 0.9500 ? C22 C23 . 1.333(3) ? C22 H22A . 0.9500 ? C23 H23A . 0.9500 ? C20' C21' . 1.340(3) ? C21' C22' . 1.429(3) ? C21' H21B . 0.9500 ? C22' C23' . 1.338(3) ? C22' H22B . 0.9500 ? C23' H23B . 0.9500 ? C24 C25 . 1.487(3) ? C24 H24A . 0.9900 ? C24 H24B . 0.9900 ? C25 C26 . 1.345(3) ? C26 C27 . 1.435(4) ? C26 H26 . 0.9500 ? C27 C28 . 1.335(4) ? C27 H27 . 0.9500 ? C28 H28 . 0.9500 ? C29 C34 . 1.394(3) ? C29 C30 . 1.401(3) ? C30 C31 . 1.391(4) ? C30 H30 . 0.9500 ? C31 C32 . 1.392(4) ? C31 H31 . 0.9500 ? C32 C33 . 1.383(4) ? C32 H32 . 0.9500 ? C33 C34 . 1.390(4) ? C33 H33 . 0.9500 ? C34 H34 . 0.9500 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H2N O1 4_565 0.90 2.03 2.917(2) 168 yes N4 H4N O4 4_575 0.90 2.07 2.955(2) 167 yes C6 H6 Cg6 2_555 0.95 2.62 3.482 150 yes C24 H24B Cg5 1_545 0.99 2.90 3.789 149 yes C28 H28 Cg1 1_545 0.95 2.82 3.658 148 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 C12 N2 C1 O1 . . . . -5.6(4) ? C12 N2 C1 N1 . . . . 177.0(2) ? C7 N1 C1 O1 . . . . 147.7(2) ? C2 N1 C1 O1 . . . . -1.4(3) ? C7 N1 C1 N2 . . . . -34.8(3) ? C2 N1 C1 N2 . . . . 176.1(2) ? C1 N1 C2 C3 . . . . -77.9(3) ? C7 N1 C2 C3 . . . . 131.4(2) ? C6 O2 C3 C4 . . . . -0.7(3) ? C6 O2 C3 C2 . . . . 178.9(2) ? N1 C2 C3 C4 . . . . 111.0(3) ? N1 C2 C3 O2 . . . . -68.4(3) ? O2 C3 C4 C5 . . . . 0.3(3) ? C2 C3 C4 C5 . . . . -179.1(3) ? C3 C4 C5 C6 . . . . 0.2(3) ? C4 C5 C6 O2 . . . . -0.7(3) ? C3 O2 C6 C5 . . . . 0.9(3) ? C1 N1 C7 C8' . . . . -71.0(6) ? C2 N1 C7 C8' . . . . 77.9(5) ? C1 N1 C7 C8 . . . . -69.6(3) ? C2 N1 C7 C8 . . . . 79.4(3) ? C11 O3 C8 C9 . . . . 1.2(10) ? C11 O3 C8 C7 . . . . 178.1(7) ? N1 C7 C8 C9 . . . . 102.4(12) ? N1 C7 C8 O3 . . . . -73.4(9) ? O3 C8 C9 C10 . . . . -1.0(11) ? C7 C8 C9 C10 . . . . -177.0(10) ? C8 C9 C10 C11 . . . . 0.4(8) ? C9 C10 C11 O3 . . . . 0.3(6) ? C8 O3 C11 C10 . . . . -1.0(7) ? C11' O3' C8' C9' . . . . 1(2) ? C11' O3' C8' C7 . . . . 178.7(14) ? N1 C7 C8' C9' . . . . -77(3) ? N1 C7 C8' O3' . . . . 106.3(17) ? O3' C8' C9' C10' . . . . -1(2) ? C7 C8' C9' C10' . . . . -178(3) ? C8' C9' C10' C11' . . . . 0.1(18) ? C9' C10' C11' O3' . . . . 0.6(12) ? C8' O3' C11' C10' . . . . -1.1(16) ? C1 N2 C12 C17 . . . . -25.9(4) ? C1 N2 C12 C13 . . . . 156.1(2) ? C17 C12 C13 C14 . . . . -0.1(4) ? N2 C12 C13 C14 . . . . 178.0(2) ? C12 C13 C14 C15 . . . . 1.0(4) ? C13 C14 C15 C16 . . . . -0.8(4) ? C14 C15 C16 C17 . . . . -0.3(5) ? C13 C12 C17 C16 . . . . -1.0(4) ? N2 C12 C17 C16 . . . . -179.0(3) ? C15 C16 C17 C12 . . . . 1.2(5) ? C29 N4 C18 O4 . . . . 2.5(4) ? C29 N4 C18 N3 . . . . -178.5(2) ? C24 N3 C18 O4 . . . . -167.8(2) ? C19 N3 C18 O4 . . . . -1.7(3) ? C24 N3 C18 N4 . . . . 13.2(3) ? C19 N3 C18 N4 . . . . 179.3(2) ? C18 N3 C19 C20' . . . . 96.2(10) ? C24 N3 C19 C20' . . . . -96.6(10) ? C18 N3 C19 C20 . . . . 92.1(7) ? C24 N3 C19 C20 . . . . -100.7(7) ? C23 O5 C20 C21 . . . . -2.2(19) ? C23 O5 C20 C19 . . . . -176.8(13) ? N3 C19 C20 C21 . . . . -116(2) ? N3 C19 C20 O5 . . . . 57.0(18) ? O5 C20 C21 C22 . . . . 3.4(19) ? C19 C20 C21 C22 . . . . 176.8(19) ? C20 C21 C22 C23 . . . . -3.2(13) ? C21 C22 C23 O5 . . . . 2.1(8) ? C20 O5 C23 C22 . . . . -0.1(12) ? C23' O5' C20' C21' . . . . -10(3) ? C23' O5' C20' C19 . . . . -173(3) ? N3 C19 C20' C21' . . . . 81(3) ? N3 C19 C20' O5' . . . . -118(4) ? O5' C20' C21' C22' . . . . 5(3) ? C19 C20' C21' C22' . . . . 171(2) ? C20' C21' C22' C23' . . . . 2(3) ? C21' C22' C23' O5' . . . . -8(3) ? C20' O5' C23' C22' . . . . 12(3) ? C18 N3 C24 C25 . . . . 72.2(3) ? C19 N3 C24 C25 . . . . -94.2(2) ? C28 O6 C25 C26 . . . . -0.1(3) ? C28 O6 C25 C24 . . . . -179.9(2) ? N3 C24 C25 C26 . . . . -116.6(3) ? N3 C24 C25 O6 . . . . 63.1(3) ? O6 C25 C26 C27 . . . . -0.1(3) ? C24 C25 C26 C27 . . . . 179.6(2) ? C25 C26 C27 C28 . . . . 0.3(3) ? C26 C27 C28 O6 . . . . -0.4(3) ? C25 O6 C28 C27 . . . . 0.3(3) ? C18 N4 C29 C34 . . . . 37.3(3) ? C18 N4 C29 C30 . . . . -145.6(2) ? C34 C29 C30 C31 . . . . -1.5(4) ? N4 C29 C30 C31 . . . . -178.7(2) ? C29 C30 C31 C32 . . . . -0.5(4) ? C30 C31 C32 C33 . . . . 1.6(4) ? C31 C32 C33 C34 . . . . -0.8(4) ? C32 C33 C34 C29 . . . . -1.2(4) ? C30 C29 C34 C33 . . . . 2.4(4) ? N4 C29 C34 C33 . . . . 179.4(2) ?