#------------------------------------------------------------------------------ #$Date: 2022-01-06 23:46:20 +0200 (Thu, 06 Jan 2022) $ #$Revision: 271855 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061039.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7061039 loop_ _publ_author_name 'Duffy, Conor' 'Roe, William E.' 'Harkin, Aislinn M.' 'McNamee, Ryan' 'Knipe, Peter C.' _publ_section_title ; Enantioselective organocatalytic formal [3+2]-cycloaddition of isatin-derived ketimines with benzylidenemalononitriles and benzylidineindanones ; _journal_issue 47 _journal_name_full 'New Journal of Chemistry' _journal_page_first 22034 _journal_page_last 22038 _journal_paper_doi 10.1039/D1NJ04002B _journal_volume 45 _journal_year 2021 _chemical_absolute_configuration ad _chemical_compound_source synthesis _chemical_formula_moiety 'C29 H24 F3 N3 O3' _chemical_formula_sum 'C29 H24 F3 N3 O3' _chemical_formula_weight 519.51 _chemical_melting_point ? _chemical_name_common '(-)-3l (major)' _chemical_name_systematic 'ethyl (3R,3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indoline-3,2'-pyrrolidine]-3'-carboxylate' _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 2021-10-18 _audit_creation_method CRYSTALS_ver_14.61_build_6999 _audit_update_record ; 2021-10-18 deposited with the CCDC. 2021-10-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.847500(10) _cell_length_b 13.547100(10) _cell_length_c 15.256700(14) _cell_measurement_reflns_used 18379 _cell_measurement_temperature 100 _cell_measurement_theta_max 71 _cell_measurement_theta_min 4 _cell_volume 2448.689(4) _computing_cell_refinement ; CrysAlisPro (Rigaku Oxford Diffraction, 2017) ; _computing_data_collection 'SuperNova, (Oxford Diffraction, 2010)' _computing_data_reduction ; CrysAlisPro (Rigaku Oxford Diffraction, 2017) ; _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'USER DEFINED STRUCTURE SOLUTION' _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Oxford Diffraction SuperNova' _diffrn_measurement_method \w _diffrn_radiation_monochromator 'focussing mirrors' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_unetI/netI 0.032 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 22989 _diffrn_reflns_theta_full 70.066 _diffrn_reflns_theta_max 71.496 _diffrn_reflns_theta_min 4.364 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.906 _exptl_absorpt_correction_T_max 0.80 _exptl_absorpt_correction_T_min 0.55 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro (Rigaku Oxford Diffraction, 2017) ; _exptl_crystal_colour clear_pale_colourless _exptl_crystal_density_diffrn 1.409 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description blocks _exptl_crystal_F_000 1080 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3' _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.280 _exptl_crystal_size_min 0.240 _refine_diff_density_max 0.28 _refine_diff_density_min -0.31 _refine_ls_abs_structure_details ; Parsons, Flack & Wagner (2013), 2037 Friedel Pairs ; _refine_ls_abs_structure_Flack 0.04(3) _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9360 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 344 _refine_ls_number_reflns 4737 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0258 _refine_ls_R_factor_gt 0.0255 _refine_ls_shift/su_max 0.0007287 _refine_ls_shift/su_mean 0.0001634 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.79P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0642 _refine_ls_wR_factor_gt 0.0639 _refine_ls_wR_factor_ref 0.0642 _reflns_limit_h_max 14 _reflns_limit_h_min -14 _reflns_limit_k_max 16 _reflns_limit_k_min 0 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_gt 4681 _reflns_number_total 4737 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.89 _oxford_diffrn_Wilson_scale 0.03 _oxford_refine_ls_r_factor_ref 0.0258 _oxford_refine_ls_scale 5.12(5) _oxford_reflns_number_all 4737 _oxford_structure_analysis_title 'P:\X-Ray\WR 2.166\02\WR-2-166-02.cif_od At 1' _iucr_refine_instructions_details ; # # Punched on 18/10/21 at 10:33:22 # #LIST 12 BLOCK SCALE X'S U'S CONT ENANTIO END # # Punched on 18/10/21 at 10:33:22 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file d1nj04002b2.cif _cod_data_source_block 'global_CCDC2' _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value 'not measured' was changed to '?' -- the value is undefined or not given. data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 7061037--7061039.cif. ; _cod_original_sg_symbol_H-M 'P 21 21 21 ' _cod_database_code 7061039 _oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_hooft_y 0.03(3) _oxford_bijvoet_difference 0.04(3) _iucr_refine_reflections_details ; # Data was input as F-squared # punching LIST 6 as LIST 6 with all keys set # NBGNXT= 36 #LIST 6 READ NCOEF= 8 TYPE=FIX, F'S = FSQ UNIT=DATA, CHECK=NO L30=NO ARCH=NO STORE NCOEF= 6 OUTPUT INDICES /FO/ SIGMA(/FO/) RATIO/JCODE CORRECTIONS SERIAL CONT INPUT H K L /FO/ SIGMA(/FO/) JCODE CONT CORRECTIONS SERIAL FOR (I4,I4,I4,F10.2,F8.2,F4.0,F7.4,F7.0) END 0 0 2 5474.85 196.21 0. 1.0000 0. 0 0 2 5907.40 167.41 0. 1.0000 0. 0 0 -2 5526.68 140.92 0. 1.0000 0. 0 0 2 5580.96 157.33 0. 1.0000 0. 0 0 3 49.25 43.98 0. 1.0000 0. 0 0 3 45.70 27.21 0. 1.0000 0. 0 0 4 52588.50 1125.74 0. 1.0000 0. 0 0 4 51797.40 1044.41 0. 1.0000 0. 0 0 -4 49735.60 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1.0000 0. -13 -3 -2 1151.76 110.39 0. 1.0000 0. 13 -3 2 865.38 175.02 0. 1.0000 0. 13 3 -2 808.59 127.48 0. 1.0000 0. 13 -3 2 901.61 108.89 0. 1.0000 0. -13 3 1 1595.52 144.62 0. 1.0000 0. -13 -3 -1 1783.55 134.97 0. 1.0000 0. 13 -3 1 1481.47 217.85 0. 1.0000 0. 13 3 -1 1566.98 170.22 0. 1.0000 0. 13 -3 1 1615.83 139.98 0. 1.0000 0. 13 3 0 1151.05 108.68 0. 1.0000 0. -13 3 0 1225.15 130.30 0. 1.0000 0. -13 -3 0 1309.71 115.86 0. 1.0000 0. 13 -3 0 1260.89 194.01 0. 1.0000 0. 13 3 0 1520.05 161.47 0. 1.0000 0. -13 -3 0 1420.19 146.28 0. 1.0000 0. 13 3 1 1613.42 129.62 0. 1.0000 0. -13 3 -1 1819.10 157.44 0. 1.0000 0. -13 -3 1 1774.56 133.14 0. 1.0000 0. 13 -3 -1 1844.78 232.91 0. 1.0000 0. -13 -3 1 1709.25 158.84 0. 1.0000 0. 13 3 1 1750.32 166.68 0. 1.0000 0. -13 -3 2 883.57 116.18 0. 1.0000 0. 13 3 2 973.71 101.86 0. 1.0000 0. -13 3 -2 840.67 110.42 0. 1.0000 0. -13 -3 2 946.60 97.26 0. 1.0000 0. -13 3 -2 1030.37 96.52 0. 1.0000 0. 13 -3 -2 949.53 178.52 0. 1.0000 0. 13 3 3 2601.48 164.92 0. 1.0000 0. -13 3 -3 2319.08 174.15 0. 1.0000 0. -13 -3 3 2543.38 149.39 0. 1.0000 0. -13 3 -3 2578.04 153.78 0. 1.0000 0. 13 -3 -3 2129.58 232.71 0. 1.0000 0. -13 -3 3 2606.53 192.65 0. 1.0000 0. 13 3 4 4252.36 212.10 0. 1.0000 0. -13 3 -4 4392.63 236.29 0. 1.0000 0. -13 -3 4 4432.27 193.40 0. 1.0000 0. -13 3 -4 4752.85 213.82 0. 1.0000 0. 13 -3 -4 3861.49 291.77 0. 1.0000 0. -13 -3 4 4287.76 243.60 0. 1.0000 0. 13 3 5 2933.76 169.58 0. 1.0000 0. -13 3 -5 3036.66 185.32 0. 1.0000 0. -13 -3 5 2774.11 140.29 0. 1.0000 0. -13 3 -5 3198.36 170.88 0. 1.0000 0. 13 -3 -5 2610.83 225.76 0. 1.0000 0. 13 -3 -5 3232.03 209.40 0. 1.0000 0. -13 -3 5 2862.39 190.43 0. 1.0000 0. -13 -3 6 43.81 45.46 0. 1.0000 0. -13 3 -6 89.17 40.66 0. 1.0000 0. 13 3 6 29.47 31.52 0. 1.0000 0. -13 3 -6 142.79 45.52 0. 1.0000 0. 13 -3 -6 154.52 64.46 0. 1.0000 0. 13 3 7 10297.40 321.41 0. 1.0000 0. -13 3 -7 10861.70 324.68 0. 1.0000 0. -13 -3 7 10382.70 354.47 0. 1.0000 0. -13 4 7 2051.10 119.08 0. 1.0000 0. 13 -4 7 1787.44 126.73 0. 1.0000 0. -13 -4 -6 3475.98 162.09 0. 1.0000 0. -13 -4 -6 3604.29 157.60 0. 1.0000 0. -13 4 6 3655.09 177.85 0. 1.0000 0. 13 4 -6 3503.16 216.19 0. 1.0000 0. 13 -4 6 3140.76 183.11 0. 1.0000 0. -13 -4 -5 5289.06 212.88 0. 1.0000 0. -13 4 5 5603.31 235.12 0. 1.0000 0. -13 -4 -5 5467.37 214.96 0. 1.0000 0. -13 4 5 5113.16 230.11 0. 1.0000 0. 13 -4 5 5041.06 245.03 0. 1.0000 0. 13 4 -5 5294.31 284.65 0. 1.0000 0. -13 -4 -4 1617.24 115.46 0. 1.0000 0. -13 4 4 1579.76 127.33 0. 1.0000 0. -13 4 4 1218.26 113.57 0. 1.0000 0. -13 -4 -4 1366.66 109.70 0. 1.0000 0. 13 -4 4 1341.50 124.99 0. 1.0000 0. 13 4 -4 1533.36 156.46 0. 1.0000 0. -13 -4 -3 770.04 81.88 0. 1.0000 0. -13 4 3 894.00 102.19 0. 1.0000 0. -13 -4 -3 698.09 83.23 0. 1.0000 0. 13 4 -3 907.84 126.58 0. 1.0000 0. 13 -4 3 816.81 104.17 0. 1.0000 0. -13 -4 -2 3152.81 161.54 0. 1.0000 0. -13 4 2 3316.27 198.15 0. 1.0000 0. -13 -4 -2 3184.23 177.60 0. 1.0000 0. 13 -4 2 2813.83 268.12 0. 1.0000 0. 13 -4 2 2958.24 186.91 0. 1.0000 0. 13 4 -2 2964.20 226.18 0. 1.0000 0. -13 4 1 2115.18 162.86 0. 1.0000 0. -13 -4 -1 2063.33 141.59 0. 1.0000 0. 13 -4 1 1814.60 219.85 0. 1.0000 0. 13 4 -1 2122.00 186.10 0. 1.0000 0. 13 -4 1 2005.58 146.95 0. 1.0000 0. 13 4 0 3821.88 200.10 0. 1.0000 0. -13 4 0 4144.70 233.63 0. 1.0000 0. -13 -4 0 4100.12 202.85 0. 1.0000 0. 13 -4 0 3342.13 301.01 0. 1.0000 0. -13 -4 0 4007.94 239.87 0. 1.0000 0. 13 4 0 4269.81 262.13 0. 1.0000 0. 13 4 1 1869.36 138.75 0. 1.0000 0. -13 4 -1 2107.23 165.48 0. 1.0000 0. -13 -4 1 1947.43 135.67 0. 1.0000 0. 13 -4 -1 1953.05 227.33 0. 1.0000 0. -13 -4 1 1680.92 155.59 0. 1.0000 0. 13 4 1 2170.17 180.70 0. 1.0000 0. 13 4 2 2749.31 170.21 0. 1.0000 0. -13 4 -2 3141.33 200.83 0. 1.0000 0. -13 -4 2 3268.97 172.69 0. 1.0000 0. 13 -4 -2 2779.97 265.02 0. 1.0000 0. -13 -4 2 3175.42 209.86 0. 1.0000 0. -13 -4 3 688.07 99.35 0. 1.0000 0. -13 4 -3 770.18 101.64 0. 1.0000 0. 13 4 3 667.88 86.15 0. 1.0000 0. -13 4 -3 785.82 79.21 0. 1.0000 0. -13 -4 3 628.76 74.66 0. 1.0000 0. 13 -4 -3 594.26 127.93 0. 1.0000 0. 13 4 4 1536.70 123.02 0. 1.0000 0. -13 4 -4 1435.20 131.07 0. 1.0000 0. -13 -4 4 1453.13 105.69 0. 1.0000 0. -13 4 -4 1751.55 116.93 0. 1.0000 0. 13 -4 -4 1621.10 187.43 0. 1.0000 0. -13 -4 4 1427.16 136.46 0. 1.0000 0. 13 4 5 5123.41 225.14 0. 1.0000 0. -13 4 -5 5246.52 246.19 0. 1.0000 0. -13 -4 5 5126.44 196.47 0. 1.0000 0. -13 4 -5 5541.45 218.89 0. 1.0000 0. 13 -4 -5 4674.34 293.24 0. 1.0000 0. 13 -4 -5 5863.36 275.71 0. 1.0000 0. -13 -4 5 5244.79 256.00 0. 1.0000 0. 13 4 6 3382.42 172.27 0. 1.0000 0. -13 4 -6 3683.94 190.91 0. 1.0000 0. -13 4 -6 3854.63 172.03 0. 1.0000 0. -13 -4 6 3942.38 207.26 0. 1.0000 0. 13 -4 -6 3933.30 207.43 0. 1.0000 0. 13 4 7 1854.94 115.83 0. 1.0000 0. -13 -4 7 2190.11 140.86 0. 1.0000 0. -13 5 6 1535.50 105.68 0. 1.0000 0. 13 5 -6 1586.21 135.71 0. 1.0000 0. 13 -5 6 1571.40 117.17 0. 1.0000 0. -13 -5 -5 5416.78 205.98 0. 1.0000 0. -13 5 5 5759.38 220.61 0. 1.0000 0. -13 -5 -5 5216.46 193.84 0. 1.0000 0. -13 5 5 4820.97 215.48 0. 1.0000 0. 13 -5 5 4884.69 226.99 0. 1.0000 0. 13 5 -5 5167.06 267.34 0. 1.0000 0. -13 -5 -4 2066.85 126.03 0. 1.0000 0. -13 5 4 2457.66 147.42 0. 1.0000 0. -13 5 4 2060.68 140.55 0. 1.0000 0. -13 -5 -4 2052.35 123.87 0. 1.0000 0. 13 -5 4 2168.92 151.68 0. 1.0000 0. 13 5 -4 2313.44 182.50 0. 1.0000 0. -13 -5 -3 1451.20 106.81 0. 1.0000 0. -13 5 3 1626.86 126.47 0. 1.0000 0. -13 -5 -3 1663.44 116.30 0. 1.0000 0. 13 -5 3 1626.25 179.67 0. 1.0000 0. 13 -5 3 1501.26 126.12 0. 1.0000 0. 13 5 -3 1624.14 162.03 0. 1.0000 0. -13 -5 -2 4175.25 185.88 0. 1.0000 0. -13 5 2 4385.15 220.66 0. 1.0000 0. -13 -5 -2 4358.44 198.55 0. 1.0000 0. 13 -5 2 4005.74 296.02 0. 1.0000 0. 13 -5 2 4021.54 207.89 0. 1.0000 0. 13 5 -2 4154.12 256.01 0. 1.0000 0. -13 -5 -1 12838.20 369.25 0. 1.0000 0. -13 5 1 14187.80 444.51 0. 1.0000 0. -13 -5 -1 13076.70 393.20 0. 1.0000 0. 13 -5 1 13056.90 571.13 0. 1.0000 0. 13 5 -1 13177.30 488.86 0. 1.0000 0. -13 -5 0 81.84 51.60 0. 1.0000 0. -13 5 0 176.54 57.42 0. 1.0000 0. 13 5 0 95.07 41.23 0. 1.0000 0. -13 -5 0 147.67 47.33 0. 1.0000 0. 13 -5 0 168.05 97.60 0. 1.0000 0. 13 5 0 215.71 74.67 0. 1.0000 0. 13 5 1 12038.20 394.40 0. 1.0000 0. -13 5 -1 14206.10 453.37 0. 1.0000 0. -13 -5 1 13674.20 395.62 0. 1.0000 0. 13 -5 -1 12929.50 572.24 0. 1.0000 0. -13 -5 1 13619.00 463.14 0. 1.0000 0. 13 5 1 12561.50 450.71 0. 1.0000 0. 13 5 2 3868.03 197.34 0. 1.0000 0. -13 5 -2 3985.32 220.29 0. 1.0000 0. -13 -5 2 4383.28 196.39 0. 1.0000 0. 13 -5 -2 4054.45 302.75 0. 1.0000 0. -13 -5 2 4013.79 230.89 0. 1.0000 0. 13 5 3 1489.36 118.76 0. 1.0000 0. -13 5 -3 1753.32 144.26 0. 1.0000 0. -13 -5 3 1594.90 112.52 0. 1.0000 0. 13 -5 -3 1721.27 197.91 0. 1.0000 0. -13 -5 3 1682.07 144.60 0. 1.0000 0. 13 5 4 2225.81 141.77 0. 1.0000 0. -13 5 -4 2327.43 159.65 0. 1.0000 0. -13 -5 4 2311.82 130.06 0. 1.0000 0. 13 -5 -4 1966.54 195.16 0. 1.0000 0. -13 -5 4 2379.42 166.89 0. 1.0000 0. 13 5 5 5141.38 216.07 0. 1.0000 0. -13 5 -5 5577.63 243.57 0. 1.0000 0. -13 -5 5 5362.03 194.10 0. 1.0000 0. 13 -5 -5 4764.98 281.75 0. 1.0000 0. -13 -5 5 5091.35 240.86 0. 1.0000 0. 13 5 6 1635.55 110.00 0. 1.0000 0. -13 -5 6 1498.68 119.86 0. 1.0000 0. -13 6 5 1682.91 110.38 0. 1.0000 0. 13 6 -5 1749.18 142.40 0. 1.0000 0. -13 -6 -4 4916.87 189.05 0. 1.0000 0. -13 6 4 5072.96 198.31 0. 1.0000 0. -13 6 4 4388.11 200.86 0. 1.0000 0. 13 -6 4 4734.10 209.18 0. 1.0000 0. 13 6 -4 4296.67 240.68 0. 1.0000 0. -13 -6 -3 2307.26 128.32 0. 1.0000 0. -13 6 3 2321.94 138.62 0. 1.0000 0. -13 6 3 1979.81 136.97 0. 1.0000 0. -13 -6 -3 2222.63 123.38 0. 1.0000 0. 13 -6 3 2327.85 187.94 0. 1.0000 0. 13 -6 3 2045.17 136.18 0. 1.0000 0. 13 6 -3 2428.65 181.17 0. 1.0000 0. -13 -6 -2 190.87 44.00 0. 1.0000 0. -13 6 2 207.35 51.27 0. 1.0000 0. -13 -6 -2 201.37 47.95 0. 1.0000 0. 13 -6 2 234.35 78.83 0. 1.0000 0. 13 6 -2 70.45 51.30 0. 1.0000 0. 13 -6 2 153.88 45.48 0. 1.0000 0. -13 -6 -1 8290.58 268.63 0. 1.0000 0. -13 6 1 8865.28 315.12 0. 1.0000 0. -13 -6 -1 8670.05 284.42 0. 1.0000 0. 13 -6 1 8464.94 417.56 0. 1.0000 0. 13 6 -1 8168.15 351.07 0. 1.0000 0. -13 -6 -1 8638.31 337.18 0. 1.0000 0. -13 -6 0 5814.64 210.02 0. 1.0000 0. -13 6 0 6566.75 267.84 0. 1.0000 0. -13 -6 0 6027.62 230.71 0. 1.0000 0. 13 -6 0 6053.42 356.35 0. 1.0000 0. 13 6 0 5833.59 284.08 0. 1.0000 0. -13 -6 0 6019.38 276.92 0. 1.0000 0. 13 6 1 7434.03 279.30 0. 1.0000 0. -13 6 -1 8748.53 319.34 0. 1.0000 0. -13 -6 1 8501.73 280.11 0. 1.0000 0. 13 -6 -1 8409.22 423.08 0. 1.0000 0. -13 -6 1 8309.31 330.47 0. 1.0000 0. -13 -6 2 264.27 65.52 0. 1.0000 0. -13 6 -2 139.70 48.58 0. 1.0000 0. 13 6 2 135.32 44.42 0. 1.0000 0. -13 -6 2 193.24 42.53 0. 1.0000 0. 13 -6 -2 243.28 95.82 0. 1.0000 0. 13 6 3 2191.54 135.92 0. 1.0000 0. -13 6 -3 2555.32 159.27 0. 1.0000 0. -13 -6 3 2431.87 132.19 0. 1.0000 0. 13 -6 -3 2309.48 210.49 0. 1.0000 0. -13 -6 3 1987.35 149.51 0. 1.0000 0. 13 6 4 4621.02 199.10 0. 1.0000 0. -13 6 -4 5001.83 223.79 0. 1.0000 0. -13 -6 4 4834.73 184.88 0. 1.0000 0. 13 -6 -4 4644.27 277.38 0. 1.0000 0. -13 -6 4 4603.08 222.26 0. 1.0000 0. 13 6 5 1691.71 110.16 0. 1.0000 0. -13 6 -5 1969.58 128.61 0. 1.0000 0. -13 -6 5 1908.60 131.70 0. 1.0000 0. -13 -7 -2 244.23 55.07 0. 1.0000 0. -13 7 1 7824.00 264.36 0. 1.0000 0. -13 -7 -1 7490.54 240.84 0. 1.0000 0. 13 -7 1 7071.17 344.46 0. 1.0000 0. -13 -7 -1 7559.04 290.66 0. 1.0000 0. -13 -7 0 234.54 54.23 0. 1.0000 0. -13 7 0 155.76 40.60 0. 1.0000 0. -13 -7 0 170.59 39.38 0. 1.0000 0. 13 -7 0 220.89 78.00 0. 1.0000 0. -13 7 -1 7854.27 274.92 0. 1.0000 0. -13 -7 1 7604.77 245.81 0. 1.0000 0. -13 -7 1 7361.76 287.33 0. 1.0000 0. -13 -7 2 198.27 49.53 0. 1.0000 0. -13 7 -2 97.33 36.09 0. 1.0000 0. -13 -7 2 106.74 33.04 0. 1.0000 0. 13 -7 -2 153.45 64.51 0. 1.0000 0. -13 -7 3 3223.60 141.41 0. 1.0000 0. -13 -7 3 3291.76 172.76 0. 1.0000 0. -14 0 0 1599.36 111.83 0. 1.0000 0. -14 0 0 1481.63 100.69 0. 1.0000 0. 14 0 0 1535.62 140.48 0. 1.0000 0. -14 0 1 1937.50 125.18 0. 1.0000 0. -14 0 1 2039.17 111.79 0. 1.0000 0. -14 0 -1 1945.26 118.94 0. 1.0000 0. 14 0 1 1938.98 149.86 0. 1.0000 0. 14 0 -1 2174.23 167.03 0. 1.0000 0. -14 0 2 7372.74 262.53 0. 1.0000 0. -14 0 -2 7389.60 253.63 0. 1.0000 0. 14 0 -2 7109.14 314.03 0. 1.0000 0. -14 0 -3 3625.65 166.79 0. 1.0000 0. 14 0 -3 3712.50 215.78 0. 1.0000 0. -14 0 -4 11511.80 327.86 0. 1.0000 0. 14 0 -4 10507.10 382.36 0. 1.0000 0. -14 0 -5 20647.80 480.30 0. 1.0000 0. 14 0 -5 19003.90 539.95 0. 1.0000 0. -14 -1 -5 635.11 63.71 0. 1.0000 0. 14 1 -5 571.09 83.60 0. 1.0000 0. -14 -1 -4 457.02 60.98 0. 1.0000 0. 14 1 -4 545.90 83.54 0. 1.0000 0. -14 1 3 3987.30 184.24 0. 1.0000 0. -14 -1 -3 4190.06 180.35 0. 1.0000 0. 14 1 -3 3823.13 223.13 0. 1.0000 0. -14 1 2 308.65 55.62 0. 1.0000 0. -14 -1 -2 264.09 51.78 0. 1.0000 0. 14 1 -2 345.02 77.25 0. 1.0000 0. -14 1 1 292.31 53.78 0. 1.0000 0. -14 -1 -1 278.06 47.43 0. 1.0000 0. 14 1 -1 451.54 84.68 0. 1.0000 0. 14 -1 1 446.11 79.03 0. 1.0000 0. -14 1 0 7.54 28.02 0. 1.0000 0. -14 -1 0 25.16 24.47 0. 1.0000 0. -14 1 0 81.22 26.27 0. 1.0000 0. 14 1 0 30.11 44.33 0. 1.0000 0. 14 -1 0 7.89 46.95 0. 1.0000 0. -14 1 -1 319.78 55.03 0. 1.0000 0. -14 -1 1 368.36 52.17 0. 1.0000 0. -14 1 -1 325.83 48.12 0. 1.0000 0. 14 1 1 349.36 71.92 0. 1.0000 0. 14 -1 -1 389.82 80.47 0. 1.0000 0. -14 1 -2 293.16 50.65 0. 1.0000 0. -14 -1 2 344.88 47.67 0. 1.0000 0. -14 1 -2 368.84 51.69 0. 1.0000 0. 14 -1 -2 222.47 60.58 0. 1.0000 0. -14 1 -3 3963.00 170.57 0. 1.0000 0. 14 -1 -3 3858.17 217.85 0. 1.0000 0. -14 1 -4 426.10 57.70 0. 1.0000 0. 14 -1 -4 509.26 80.41 0. 1.0000 0. -14 -2 -4 2647.77 133.38 0. 1.0000 0. 14 2 -4 2362.62 164.49 0. 1.0000 0. -14 2 3 5006.61 208.62 0. 1.0000 0. -14 -2 -3 4827.13 194.23 0. 1.0000 0. 14 2 -3 4765.25 245.39 0. 1.0000 0. -14 2 2 1308.96 105.08 0. 1.0000 0. -14 -2 -2 1325.39 97.92 0. 1.0000 0. 14 2 -2 1204.93 124.88 0. 1.0000 0. -14 2 1 1154.45 101.00 0. 1.0000 0. -14 -2 -1 1335.64 99.37 0. 1.0000 0. 14 2 -1 1218.56 124.89 0. 1.0000 0. 14 -2 1 1374.27 123.19 0. 1.0000 0. -14 2 0 194.48 47.69 0. 1.0000 0. -14 -2 0 154.79 41.45 0. 1.0000 0. 14 2 0 161.31 55.59 0. 1.0000 0. 14 -2 0 207.86 60.27 0. 1.0000 0. -14 2 -1 1299.26 107.63 0. 1.0000 0. -14 -2 1 1145.26 87.57 0. 1.0000 0. 14 2 1 1097.62 112.32 0. 1.0000 0. 14 -2 -1 1359.19 130.30 0. 1.0000 0. -14 2 -2 1286.06 102.91 0. 1.0000 0. -14 -2 2 1442.17 92.58 0. 1.0000 0. -14 2 -2 1276.82 88.16 0. 1.0000 0. 14 -2 -2 1469.09 132.91 0. 1.0000 0. -14 2 -3 4952.46 184.97 0. 1.0000 0. 14 -2 -3 4934.79 242.79 0. 1.0000 0. 14 -2 -4 2497.39 162.89 0. 1.0000 0. -14 3 3 714.91 74.41 0. 1.0000 0. -14 -3 -3 730.23 69.17 0. 1.0000 0. 14 3 -3 677.67 92.80 0. 1.0000 0. -14 3 2 975.73 89.98 0. 1.0000 0. -14 3 2 711.09 74.72 0. 1.0000 0. -14 -3 -2 946.76 80.98 0. 1.0000 0. 14 3 -2 1049.34 114.75 0. 1.0000 0. -14 3 1 1023.85 96.10 0. 1.0000 0. -14 -3 -1 1149.69 90.12 0. 1.0000 0. 14 3 -1 1035.67 111.33 0. 1.0000 0. 14 -3 1 1075.13 105.17 0. 1.0000 0. -14 3 0 24.57 32.28 0. 1.0000 0. -14 -3 0 -26.29 30.83 0. 1.0000 0. 14 3 0 34.65 44.98 0. 1.0000 0. 14 -3 0 98.75 48.40 0. 1.0000 0. -14 3 -1 1079.80 95.97 0. 1.0000 0. -14 -3 1 1078.05 83.18 0. 1.0000 0. -14 -3 1 1072.12 100.90 0. 1.0000 0. 14 -3 -1 976.78 109.41 0. 1.0000 0. -14 3 -2 769.29 80.65 0. 1.0000 0. -14 -3 2 818.94 70.65 0. 1.0000 0. 14 -3 -2 917.84 100.14 0. 1.0000 0. 14 -3 -3 576.14 82.91 0. 1.0000 0. -14 4 2 378.11 55.66 0. 1.0000 0. -14 -4 -2 583.53 60.37 0. 1.0000 0. -14 4 1 411.64 58.69 0. 1.0000 0. -14 -4 -1 373.56 50.32 0. 1.0000 0. -14 4 0 3746.38 177.28 0. 1.0000 0. -14 -4 0 3488.87 154.18 0. 1.0000 0. 14 -4 0 3660.95 191.12 0. 1.0000 0. -14 4 -1 266.57 48.85 0. 1.0000 0. -14 -4 1 272.60 42.41 0. 1.0000 0. 14 -4 -1 437.15 101.55 0. 1.0000 0. 14 -4 -1 416.00 72.37 0. 1.0000 0. -14 4 -2 553.58 68.40 0. 1.0000 0. 14 -4 -2 618.17 104.38 0. 1.0000 0. 14 -4 -2 566.29 80.33 0. 1.0000 0. -512 # 23052 reflections output ; loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens F1 F 0.91623(6) 0.50673(7) 0.72642(6) 0.0313 1.0000 Uani . . . . . . C2 C 0.80744(11) 0.51786(11) 0.74930(9) 0.0234 1.0000 Uani . . . . . . F3 F 0.79358(7) 0.46991(7) 0.82576(5) 0.0340 1.0000 Uani . . . . . . F4 F 0.79126(8) 0.61347(6) 0.76517(6) 0.0344 1.0000 Uani . . . . . . C5 C 0.72969(10) 0.47652(9) 0.67970(8) 0.0167 1.0000 Uani . . . . . . N6 N 0.61291(9) 0.48208(9) 0.70983(7) 0.0197 1.0000 Uani . . . . . . C7 C 0.53666(9) 0.51070(9) 0.63958(8) 0.0149 1.0000 Uani . . . . . . C8 C 0.48985(10) 0.61778(9) 0.65186(8) 0.0164 1.0000 Uani . . . . . . O9 O 0.54366(7) 0.69013(7) 0.67261(6) 0.0226 1.0000 Uani . . . . . . N10 N 0.37677(9) 0.61469(7) 0.63324(7) 0.0163 1.0000 Uani . . . . . . C11 C 0.33823(10) 0.51608(9) 0.62733(8) 0.0159 1.0000 Uani . . . . . . C12 C 0.42950(10) 0.45189(9) 0.63336(8) 0.0159 1.0000 Uani . . . . . . C13 C 0.41147(11) 0.35089(9) 0.63590(9) 0.0203 1.0000 Uani . . . . . . C14 C 0.30127(12) 0.31564(10) 0.62887(9) 0.0241 1.0000 Uani . . . . . . C15 C 0.21148(11) 0.38094(10) 0.61962(9) 0.0240 1.0000 Uani . . . . . . C16 C 0.22821(10) 0.48304(10) 0.61936(8) 0.0212 1.0000 Uani . . . . . . C17 C 0.30130(11) 0.69945(10) 0.64307(9) 0.0202 1.0000 Uani . . . . . . C18 C 0.24067(10) 0.69711(9) 0.73000(8) 0.0166 1.0000 Uani . . . . . . C19 C 0.30201(10) 0.68757(9) 0.80748(9) 0.0179 1.0000 Uani . . . . . . C20 C 0.24720(11) 0.68312(9) 0.88742(8) 0.0205 1.0000 Uani . . . . . . C21 C 0.13030(11) 0.68907(10) 0.89097(9) 0.0222 1.0000 Uani . . . . . . C22 C 0.06852(11) 0.69934(11) 0.81448(10) 0.0250 1.0000 Uani . . . . . . C23 C 0.12353(11) 0.70310(10) 0.73422(9) 0.0228 1.0000 Uani . . . . . . C24 C 0.61467(9) 0.51181(9) 0.55459(8) 0.0140 1.0000 Uani . . . . . . C25 C 0.73152(10) 0.53765(9) 0.59484(8) 0.0154 1.0000 Uani . . . . . . C26 C 0.83349(9) 0.52367(9) 0.53663(8) 0.0157 1.0000 Uani . . . . . . C27 C 0.88996(11) 0.60669(9) 0.50479(9) 0.0195 1.0000 Uani . . . . . . C28 C 0.98461(11) 0.59751(10) 0.45158(10) 0.0240 1.0000 Uani . . . . . . C29 C 1.02350(10) 0.50429(11) 0.42900(9) 0.0240 1.0000 Uani . . . . . . C30 C 0.96884(11) 0.42142(10) 0.46074(10) 0.0235 1.0000 Uani . . . . . . C31 C 0.87490(10) 0.43077(9) 0.51460(9) 0.0192 1.0000 Uani . . . . . . C32 C 0.61477(9) 0.41256(9) 0.51494(8) 0.0150 1.0000 Uani . . . . . . N33 N 0.61571(9) 0.33511(8) 0.48500(8) 0.0213 1.0000 Uani . . . . . . C34 C 0.57548(10) 0.58745(9) 0.48593(8) 0.0156 1.0000 Uani . . . . . . O35 O 0.48464(7) 0.55417(7) 0.44452(6) 0.0190 1.0000 Uani . . . . . . C36 C 0.43198(11) 0.62241(10) 0.38215(9) 0.0220 1.0000 Uani . . . . . . C37 C 0.31279(13) 0.59106(13) 0.37028(12) 0.0401 1.0000 Uani . . . . . . O38 O 0.61912(8) 0.66674(6) 0.47571(6) 0.0220 1.0000 Uani . . . . . . H51 H 0.7551 0.4088 0.6680 0.0178 1.0000 Uiso . . . . . . H131 H 0.4739 0.3055 0.6419 0.0242 1.0000 Uiso . . . . . . H141 H 0.2880 0.2454 0.6314 0.0277 1.0000 Uiso . . . . . . H151 H 0.1371 0.3563 0.6144 0.0273 1.0000 Uiso . . . . . . H161 H 0.1667 0.5286 0.6139 0.0237 1.0000 Uiso . . . . . . H171 H 0.3493 0.7596 0.6400 0.0231 1.0000 Uiso . . . . . . H172 H 0.2468 0.7010 0.5939 0.0246 1.0000 Uiso . . . . . . H191 H 0.3825 0.6836 0.8042 0.0218 1.0000 Uiso . . . . . . H201 H 0.2908 0.6767 0.9413 0.0251 1.0000 Uiso . . . . . . H211 H 0.0949 0.6873 0.9459 0.0276 1.0000 Uiso . . . . . . H221 H -0.0118 0.7051 0.8159 0.0287 1.0000 Uiso . . . . . . H231 H 0.0820 0.7098 0.6804 0.0268 1.0000 Uiso . . . . . . H251 H 0.7241 0.6071 0.6124 0.0168 1.0000 Uiso . . . . . . H271 H 0.8620 0.6709 0.5194 0.0221 1.0000 Uiso . . . . . . H281 H 1.0213 0.6561 0.4324 0.0285 1.0000 Uiso . . . . . . H291 H 1.0868 0.4970 0.3920 0.0282 1.0000 Uiso . . . . . . H301 H 0.9966 0.3562 0.4465 0.0290 1.0000 Uiso . . . . . . H311 H 0.8389 0.3736 0.5350 0.0226 1.0000 Uiso . . . . . . H362 H 0.4381 0.6928 0.4063 0.0274 1.0000 Uiso . . . . . . H361 H 0.4742 0.6185 0.3272 0.0278 1.0000 Uiso . . . . . . H371 H 0.2730 0.6375 0.3294 0.0597 1.0000 Uiso . . . . . . H373 H 0.2735 0.5919 0.4268 0.0592 1.0000 Uiso . . . . . . H372 H 0.3121 0.5263 0.3462 0.0610 1.0000 Uiso . . . . . . H61 H 0.5899 0.4279 0.7394 0.0247 1.0000 Uiso . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0164(4) 0.0442(5) 0.0333(4) -0.0022(4) -0.0084(3) -0.0006(4) C2 0.0201(6) 0.0278(7) 0.0222(6) -0.0020(6) -0.0055(5) 0.0018(6) F3 0.0326(4) 0.0494(5) 0.0198(4) 0.0052(4) -0.0091(3) 0.0004(4) F4 0.0396(5) 0.0297(4) 0.0340(5) -0.0132(4) -0.0132(4) 0.0018(4) C5 0.0149(5) 0.0177(6) 0.0174(6) -0.0003(5) -0.0019(5) 0.0014(5) N6 0.0153(5) 0.0272(6) 0.0167(5) 0.0051(4) -0.0010(4) 0.0014(4) C7 0.0140(5) 0.0158(6) 0.0148(6) 0.0002(5) 0.0005(4) 0.0009(5) C8 0.0163(6) 0.0183(6) 0.0145(6) -0.0001(4) 0.0034(4) 0.0006(5) O9 0.0201(4) 0.0195(4) 0.0282(5) -0.0044(4) 0.0029(4) -0.0029(4) N10 0.0148(5) 0.0158(5) 0.0181(5) -0.0008(4) 0.0015(4) 0.0023(4) C11 0.0169(5) 0.0194(6) 0.0113(5) 0.0004(5) 0.0019(4) -0.0015(5) C12 0.0145(5) 0.0198(6) 0.0133(5) 0.0013(5) 0.0012(5) -0.0019(5) C13 0.0223(6) 0.0191(6) 0.0196(6) 0.0024(5) 0.0025(5) -0.0002(5) C14 0.0282(7) 0.0218(6) 0.0222(6) -0.0007(5) 0.0050(6) -0.0072(6) C15 0.0183(6) 0.0325(7) 0.0212(7) -0.0031(5) 0.0023(5) -0.0091(5) C16 0.0153(6) 0.0311(7) 0.0173(6) -0.0024(5) 0.0010(5) -0.0003(5) C17 0.0202(6) 0.0194(6) 0.0211(6) 0.0036(5) 0.0032(5) 0.0070(5) C18 0.0164(6) 0.0125(5) 0.0209(6) 0.0009(5) 0.0022(5) 0.0034(4) C19 0.0129(5) 0.0179(6) 0.0230(6) -0.0023(5) 0.0006(5) -0.0001(5) C20 0.0197(6) 0.0204(6) 0.0214(6) -0.0038(5) -0.0003(5) -0.0020(5) C21 0.0210(6) 0.0222(6) 0.0234(7) -0.0040(5) 0.0071(5) -0.0047(5) C22 0.0140(6) 0.0286(7) 0.0323(7) -0.0062(6) 0.0033(5) 0.0019(5) C23 0.0173(6) 0.0263(7) 0.0249(7) -0.0015(5) -0.0025(5) 0.0078(5) C24 0.0106(5) 0.0164(5) 0.0151(5) -0.0005(5) -0.0004(4) 0.0004(5) C25 0.0136(5) 0.0146(5) 0.0181(6) -0.0009(4) -0.0027(5) 0.0002(4) C26 0.0105(5) 0.0173(6) 0.0193(6) -0.0011(5) -0.0031(5) -0.0002(5) C27 0.0159(5) 0.0159(5) 0.0267(6) 0.0017(5) -0.0028(5) 0.0000(5) C28 0.0147(6) 0.0228(6) 0.0344(8) 0.0069(6) -0.0003(5) -0.0028(5) C29 0.0122(5) 0.0289(7) 0.0309(7) 0.0011(6) 0.0033(5) 0.0014(5) C30 0.0152(6) 0.0217(6) 0.0336(7) -0.0047(6) 0.0013(5) 0.0019(5) C31 0.0132(5) 0.0165(5) 0.0280(7) 0.0007(5) -0.0005(5) -0.0008(5) C32 0.0097(5) 0.0199(6) 0.0156(6) 0.0007(5) -0.0013(4) 0.0017(4) N33 0.0150(5) 0.0213(5) 0.0276(6) -0.0042(5) -0.0039(5) 0.0022(4) C34 0.0121(5) 0.0194(6) 0.0152(6) -0.0003(5) 0.0022(4) 0.0029(5) O35 0.0142(4) 0.0240(4) 0.0189(4) 0.0055(4) -0.0033(3) 0.0003(3) C36 0.0186(6) 0.0263(7) 0.0212(7) 0.0077(5) -0.0020(5) 0.0039(5) C37 0.0240(7) 0.0487(10) 0.0477(10) 0.0230(8) -0.0133(7) -0.0061(7) O38 0.0225(4) 0.0183(4) 0.0252(5) 0.0053(4) -0.0011(4) -0.0011(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag F1 . C2 . F3 . 106.75(11) yes F1 . C2 . F4 . 107.13(11) yes F3 . C2 . F4 . 107.13(11) yes F1 . C2 . C5 . 111.10(11) yes F3 . C2 . C5 . 110.82(11) yes F4 . C2 . C5 . 113.57(11) yes C2 . C5 . N6 . 109.69(10) yes C2 . C5 . C25 . 112.53(10) yes N6 . C5 . C25 . 104.52(9) yes C2 . C5 . H51 . 106.7 no N6 . C5 . H51 . 113.3 no C25 . C5 . H51 . 110.2 no C5 . N6 . C7 . 111.75(9) yes C5 . N6 . H61 . 113.7 no C7 . N6 . H61 . 113.4 no N6 . C7 . C8 . 112.29(10) yes N6 . C7 . C12 . 115.48(10) yes C8 . C7 . C12 . 101.53(9) yes N6 . C7 . C24 . 104.01(9) yes C8 . C7 . C24 . 107.13(9) yes C12 . C7 . C24 . 116.37(10) yes C7 . C8 . O9 . 126.52(11) yes C7 . C8 . N10 . 107.07(10) yes O9 . C8 . N10 . 126.40(11) yes C8 . N10 . C11 . 110.96(10) yes C8 . N10 . C17 . 123.53(10) yes C11 . N10 . C17 . 123.40(10) yes N10 . C11 . C12 . 109.60(10) yes N10 . C11 . C16 . 127.97(11) yes C12 . C11 . C16 . 122.41(12) yes C7 . C12 . C11 . 109.25(10) yes C7 . C12 . C13 . 130.73(12) yes C11 . C12 . C13 . 119.97(12) yes C12 . C13 . C14 . 118.72(12) yes C12 . C13 . H131 . 120.9 no C14 . C13 . H131 . 120.4 no C13 . C14 . C15 . 120.40(12) yes C13 . C14 . H141 . 119.1 no C15 . C14 . H141 . 120.5 no C14 . C15 . C16 . 121.43(12) yes C14 . C15 . H151 . 119.8 no C16 . C15 . H151 . 118.8 no C15 . C16 . C11 . 116.98(12) yes C15 . C16 . H161 . 122.0 no C11 . C16 . H161 . 121.0 no N10 . C17 . C18 . 111.38(10) yes N10 . C17 . H171 . 106.8 no C18 . C17 . H171 . 109.3 no N10 . C17 . H172 . 109.7 no C18 . C17 . H172 . 110.8 no H171 . C17 . H172 . 108.6 no C17 . C18 . C19 . 119.96(11) yes C17 . C18 . C23 . 120.95(12) yes C19 . C18 . C23 . 119.09(12) yes C18 . C19 . C20 . 120.48(11) yes C18 . C19 . H191 . 118.7 no C20 . C19 . H191 . 120.8 no C19 . C20 . C21 . 120.02(12) yes C19 . C20 . H201 . 119.9 no C21 . C20 . H201 . 120.1 no C20 . C21 . C22 . 120.02(13) yes C20 . C21 . H211 . 118.7 no C22 . C21 . H211 . 121.3 no C21 . C22 . C23 . 119.93(12) yes C21 . C22 . H221 . 121.1 no C23 . C22 . H221 . 119.0 no C18 . C23 . C22 . 120.46(13) yes C18 . C23 . H231 . 118.4 no C22 . C23 . H231 . 121.1 no C7 . C24 . C25 . 101.39(9) yes C7 . C24 . C32 . 109.03(9) yes C25 . C24 . C32 . 111.51(9) yes C7 . C24 . C34 . 112.70(9) yes C25 . C24 . C34 . 112.83(10) yes C32 . C24 . C34 . 109.18(10) yes C5 . C25 . C24 . 101.47(9) yes C5 . C25 . C26 . 116.02(10) yes C24 . C25 . C26 . 116.85(10) yes C5 . C25 . H251 . 106.6 no C24 . C25 . H251 . 104.1 no C26 . C25 . H251 . 110.6 no C25 . C26 . C27 . 119.12(11) yes C25 . C26 . C31 . 122.48(11) yes C27 . C26 . C31 . 118.39(11) yes C26 . C27 . C28 . 121.18(12) yes C26 . C27 . H271 . 119.0 no C28 . C27 . H271 . 119.8 no C27 . C28 . C29 . 119.63(12) yes C27 . C28 . H281 . 118.2 no C29 . C28 . H281 . 122.1 no C28 . C29 . C30 . 119.74(12) yes C28 . C29 . H291 . 120.5 no C30 . C29 . H291 . 119.7 no C29 . C30 . C31 . 120.53(12) yes C29 . C30 . H301 . 120.2 no C31 . C30 . H301 . 119.3 no C26 . C31 . C30 . 120.50(11) yes C26 . C31 . H311 . 120.5 no C30 . C31 . H311 . 119.0 no C24 . C32 . N33 . 179.13(12) yes C24 . C34 . O35 . 110.05(10) yes C24 . C34 . O38 . 123.65(11) yes O35 . C34 . O38 . 126.20(11) yes C34 . O35 . C36 . 116.10(10) yes O35 . C36 . C37 . 107.65(11) yes O35 . C36 . H362 . 108.8 no C37 . C36 . H362 . 112.2 no O35 . C36 . H361 . 107.7 no C37 . C36 . H361 . 111.5 no H362 . C36 . H361 . 108.8 no C36 . C37 . H371 . 110.1 no C36 . C37 . H373 . 109.9 no H371 . C37 . H373 . 108.5 no C36 . C37 . H372 . 108.6 no H371 . C37 . H372 . 109.5 no H373 . C37 . H372 . 110.2 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 . C2 . 1.3439(15) yes C2 . F3 . 1.3452(17) yes C2 . F4 . 1.3316(16) yes C2 . C5 . 1.5131(17) yes C5 . N6 . 1.4598(15) yes C5 . C25 . 1.5371(17) yes C5 . H51 . 0.982 no N6 . C7 . 1.4543(15) yes N6 . H61 . 0.903 no C7 . C8 . 1.5642(16) yes C7 . C12 . 1.5018(16) yes C7 . C24 . 1.5924(16) yes C8 . O9 . 1.2113(16) yes C8 . N10 . 1.3702(16) yes N10 . C11 . 1.4145(16) yes N10 . C17 . 1.4631(16) yes C11 . C12 . 1.3907(17) yes C11 . C16 . 1.3835(17) yes C12 . C13 . 1.3853(17) yes C13 . C14 . 1.3944(19) yes C13 . H131 . 0.967 no C14 . C15 . 1.391(2) yes C14 . H141 . 0.966 no C15 . C16 . 1.3973(19) yes C15 . H151 . 0.945 no C16 . H161 . 0.958 no C17 . C18 . 1.5085(18) yes C17 . H171 . 0.995 no C17 . H172 . 0.990 no C18 . C19 . 1.3936(18) yes C18 . C23 . 1.3917(17) yes C19 . C20 . 1.3830(18) yes C19 . H191 . 0.956 no C20 . C21 . 1.3884(18) yes C20 . H201 . 0.975 no C21 . C22 . 1.385(2) yes C21 . H211 . 0.938 no C22 . C23 . 1.388(2) yes C22 . H221 . 0.955 no C23 . H231 . 0.962 no C24 . C25 . 1.5543(15) yes C24 . C32 . 1.4744(16) yes C24 . C34 . 1.5372(16) yes C25 . C26 . 1.5113(16) yes C25 . H251 . 0.983 no C26 . C27 . 1.3960(17) yes C26 . C31 . 1.3920(17) yes C27 . C28 . 1.3899(19) yes C27 . H271 . 0.957 no C28 . C29 . 1.388(2) yes C28 . H281 . 0.950 no C29 . C30 . 1.3836(19) yes C29 . H291 . 0.945 no C30 . C31 . 1.3892(18) yes C30 . H301 . 0.968 no C31 . H311 . 0.937 no C32 . N33 . 1.1444(16) yes C34 . O35 . 1.3269(15) yes C34 . O38 . 1.2022(15) yes O35 . C36 . 1.4661(15) yes C36 . C37 . 1.4857(19) yes C36 . H362 . 1.025 no C36 . H361 . 0.977 no C37 . H371 . 1.004 no C37 . H373 . 0.980 no C37 . H372 . 0.951 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C17 . H172 . O38 3_466 135 0.99 2.57 3.3509(18) yes C21 . H211 . N33 2_565 130 0.94 2.58 3.2650(18) yes C25 . H251 . O9 . 126 0.98 2.58 3.2601(18) yes