#------------------------------------------------------------------------------ #$Date: 2019-10-30 08:05:38 +0200 (Wed, 30 Oct 2019) $ #$Revision: 220535 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021800.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_2021800 loop_ _publ_author_name 'Bogdanov, Georgii' 'Tillotson, John P.' 'Khrustalev, Victor N.' 'Rigin, Sergei' 'Timofeeva, Tatiana V.' _publ_section_title ; Synthesis and structural study of organic two-photon-absorbing cycloalkanone chromophores ; _journal_coeditor_code YP3195 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619014360 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac 'C28 H36 N2 O' _chemical_formula_moiety 'C28 H36 N2 O' _chemical_formula_sum 'C28 H36 N2 O' _chemical_formula_weight 416.59 _chemical_name_systematic ; 2,6-Bis[4-(diethylamino)benzylidene]cyclohexanone ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary difmap _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 87.69(2) _cell_angle_beta 77.110(16) _cell_angle_gamma 67.445(14) _cell_formula_units_Z 4 _cell_length_a 11.224(8) _cell_length_b 13.874(10) _cell_length_c 16.930(12) _cell_measurement_reflns_used 5462 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 27.93 _cell_measurement_theta_min 2.47 _cell_volume 2370(3) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2015a) ; _computing_publication_material ; SHELXTL (Sheldrick, 2015a) ; _computing_structure_refinement ; SHELXL2013 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 170(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_unetI/netI 0.0734 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 26055 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.488 _diffrn_reflns_theta_min 1.235 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_T_max 0.975 _exptl_absorpt_correction_T_min 0.970 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.167 _exptl_crystal_description block _exptl_crystal_F_000 904 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.575 _refine_diff_density_min -0.454 _refine_ls_extinction_coef 0.0045(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 585 _refine_ls_number_reflns 13029 _refine_ls_number_restraints 17 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0971 _refine_ls_R_factor_gt 0.0608 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.5151P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1446 _refine_ls_wR_factor_ref 0.1661 _reflns_number_gt 8431 _reflns_number_total 13029 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yp3195sup1.cif _cod_data_source_block III _cod_database_code 2021800 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.979 _shelx_estimated_absorpt_t_max 0.985 _shelx_hkl_file ; -1 0 0 3.17 0.30 1 0 0 4.82 0.29 -2 0 0 9361.96 529.57 2 0 0 8236.67 521.93 2 0 0 7193.67 522.82 -3 0 0 221.07 15.55 3 0 0 260.41 15.51 3 0 0 250.87 15.48 -4 0 0 511.27 36.39 4 0 0 605.71 36.34 4 0 0 605.07 36.30 -5 0 0 118.50 7.95 5 0 0 118.48 7.79 5 0 0 126.13 7.85 -6 0 0 965.81 65.05 6 0 0 1046.39 64.94 6 0 0 1067.76 64.88 -7 0 0 55.27 4.25 7 0 0 63.77 4.12 7 0 0 61.02 4.04 -8 0 0 130.40 8.62 8 0 0 122.36 8.31 8 0 0 130.70 8.39 -9 0 0 16.37 1.90 9 0 0 18.12 1.54 9 0 0 17.18 1.50 -10 0 0 2.51 0.90 10 0 0 3.44 0.76 -11 0 0 0.07 0.77 -12 0 0 10.41 1.74 -13 0 0 9.12 1.79 -13 1 0 2.94 1.34 -12 1 0 7.44 1.54 -11 1 0 -0.20 0.76 -10 1 0 1.67 0.88 9 -1 0 2.90 0.62 9 -1 0 2.91 0.63 -9 1 0 4.47 0.99 8 -1 0 0.43 0.40 8 -1 0 -0.44 0.35 -8 1 0 0.42 0.60 7 -1 0 2.76 0.53 7 -1 0 4.04 0.60 -7 1 0 4.42 0.84 6 -1 0 64.08 4.41 6 -1 0 64.57 4.41 -6 1 0 71.03 4.63 5 -1 0 5.09 0.60 5 -1 0 5.70 0.63 -5 1 0 4.52 0.72 4 -1 0 20.53 1.50 4 -1 0 19.29 1.47 -4 1 0 23.88 1.64 3 -1 0 4.40 0.47 3 -1 0 4.45 0.42 -3 1 0 4.32 0.53 2 -1 0 66.30 4.98 2 -1 0 88.64 5.03 -2 1 0 81.08 5.07 1 -1 0 35.25 2.39 -1 1 0 38.83 2.43 0 1 0 6.37 0.46 1 1 0 296.71 18.74 -2 -1 0 404.12 23.50 2 1 0 356.35 23.46 2 1 0 353.67 23.43 -3 -1 0 1647.84 103.99 3 1 0 1610.27 103.65 3 1 0 1666.15 103.94 -4 -1 0 1.86 0.39 4 1 0 1.31 0.30 4 1 0 1.93 0.25 5 1 0 339.48 21.93 5 1 0 349.57 21.83 -6 -1 0 125.16 7.16 6 1 0 100.29 6.97 6 1 0 98.30 6.85 -7 -1 0 62.05 5.03 7 1 0 79.20 4.95 7 1 0 77.23 4.82 -8 -1 0 3.15 0.78 8 1 0 3.24 0.53 8 1 0 3.68 0.67 -9 -1 0 38.97 3.17 9 1 0 40.18 2.96 -10 -1 0 22.21 2.23 10 1 0 24.24 1.98 -11 -1 0 5.06 1.18 11 1 0 3.93 0.90 -12 -1 0 10.31 1.73 -13 -1 0 5.23 1.44 -14 -1 0 1.51 1.25 -13 2 0 0.35 1.03 -12 2 0 0.55 0.99 -11 2 0 0.17 0.79 -10 2 0 0.38 0.76 9 -2 0 70.37 5.14 -9 2 0 80.92 5.51 8 -2 0 9.25 1.07 -8 2 0 9.69 1.37 7 -2 0 89.79 6.12 -7 2 0 94.52 6.34 6 -2 0 9.22 1.02 -6 2 0 12.53 1.30 5 -2 0 2.91 0.48 -5 2 0 2.95 0.61 4 -2 0 62.66 3.92 -4 2 0 54.72 3.99 3 -2 0 3.31 0.42 -3 2 0 2.84 0.49 2 -2 0 52.01 3.25 -2 2 0 46.65 3.28 1 -2 0 6.31 0.54 -1 2 0 5.43 0.59 -1 2 0 6.17 0.43 0 -2 0 7.95 0.59 0 2 0 8.44 0.54 0 2 0 7.30 0.63 -1 -2 0 1.52 0.26 1 2 0 1.59 0.20 -2 -2 0 91.86 5.69 2 2 0 83.85 5.63 -3 -2 0 356.97 22.48 3 2 0 351.00 22.44 -4 -2 0 567.57 33.17 4 2 0 495.90 33.07 4 2 0 505.33 32.94 -5 -2 0 211.43 13.74 5 2 0 217.42 13.51 5 2 0 210.26 13.66 -6 -2 0 226.49 15.42 6 2 0 243.51 15.35 6 2 0 246.25 15.18 -7 -2 0 9.36 1.09 7 2 0 6.82 0.65 7 2 0 7.54 0.89 -8 -2 0 0.56 0.56 8 2 0 0.36 0.29 8 2 0 1.29 0.48 -9 -2 0 13.49 1.69 9 2 0 17.69 1.52 -10 -2 0 11.33 1.58 10 2 0 12.22 1.38 -11 -2 0 1.10 0.83 11 2 0 -0.11 0.52 -12 -2 0 1.68 1.00 12 2 0 2.70 0.82 -13 -2 0 2.48 1.17 -14 -2 0 1.58 1.19 -12 3 0 9.23 1.77 -11 3 0 7.03 1.47 10 -3 0 10.38 1.31 -10 3 0 9.81 1.60 9 -3 0 6.40 0.94 -9 3 0 5.72 1.19 8 -3 0 36.34 2.76 -8 3 0 36.53 2.98 7 -3 0 1.38 0.41 7 -3 0 1.53 0.52 -7 3 0 0.09 0.59 6 -3 0 14.12 1.32 6 -3 0 16.15 1.20 -6 3 0 14.19 1.45 5 -3 0 56.99 3.92 5 -3 0 59.25 4.04 -5 3 0 63.53 4.18 4 -3 0 169.14 11.38 4 -3 0 167.00 11.27 -4 3 0 197.51 11.52 3 -3 0 42.33 2.99 3 -3 0 45.26 2.88 2 -3 0 31.89 2.26 2 -3 0 34.91 2.14 -2 3 0 31.26 2.31 1 -3 0 30.30 2.14 -1 3 0 35.75 2.21 -1 3 0 30.37 2.03 0 -3 0 155.30 10.08 0 3 0 171.36 10.15 0 3 0 149.94 10.01 -1 -3 0 100.93 7.13 -1 -3 0 122.61 7.26 1 3 0 114.33 7.14 -2 -3 0 14.52 1.14 2 3 0 13.91 1.03 -3 -3 0 4.89 0.59 3 3 0 5.22 0.54 -4 -3 0 0.37 0.29 4 3 0 0.35 0.23 -5 -3 0 97.41 6.56 5 3 0 99.33 6.49 5 3 0 99.75 6.26 -6 -3 0 0.55 0.41 6 3 0 1.13 0.19 6 3 0 0.46 0.36 -7 -3 0 223.83 14.61 7 3 0 229.00 14.49 7 3 0 221.81 14.25 -8 -3 0 -0.06 0.43 8 3 0 -0.69 0.40 -9 -3 0 94.07 6.49 9 3 0 91.75 6.29 -10 -3 0 6.25 1.17 10 3 0 7.51 1.10 -11 -3 0 25.80 2.58 11 3 0 29.28 2.40 -12 -3 0 9.26 1.60 12 3 0 8.79 1.30 -13 -3 0 6.54 1.62 13 3 0 10.48 1.43 -14 -3 0 -0.04 1.01 -12 4 0 1.14 1.12 -11 4 0 -0.05 1.06 10 -4 0 0.79 0.64 -10 4 0 0.88 0.93 9 -4 0 0.27 0.50 -9 4 0 0.15 0.75 8 -4 0 2.52 0.71 -8 4 0 2.50 0.88 7 -4 0 40.10 3.09 -7 4 0 44.71 3.31 6 -4 0 0.47 0.41 -6 4 0 1.03 0.62 5 -4 0 60.08 3.94 5 -4 0 56.39 4.11 -5 4 0 64.41 4.28 4 -4 0 6.58 0.56 4 -4 0 7.21 0.84 -4 4 0 6.39 0.89 3 -4 0 1.82 0.23 3 -4 0 2.04 0.41 -3 4 0 1.54 0.50 2 -4 0 25.73 1.61 2 -4 0 23.92 1.78 -2 4 0 23.23 1.83 1 -4 0 76.76 4.68 -1 4 0 68.31 4.52 -1 4 0 70.11 4.72 0 -4 0 35.79 2.49 0 4 0 39.92 2.59 0 4 0 36.69 2.40 -1 -4 0 328.11 20.79 1 4 0 346.11 20.91 1 4 0 312.04 20.76 -2 -4 0 155.23 10.04 2 4 0 155.87 9.92 -3 -4 0 4.89 0.37 -3 -4 0 4.61 0.61 3 4 0 4.90 0.53 -4 -4 0 1.05 0.38 4 4 0 1.48 0.33 -5 -4 0 87.02 5.62 5 4 0 79.85 5.49 -6 -4 0 78.68 4.99 6 4 0 66.43 4.82 -7 -4 0 60.05 4.06 7 4 0 53.01 3.88 -8 -4 0 0.45 0.52 8 4 0 1.35 0.49 9 4 0 6.65 0.99 -10 -4 0 0.16 0.65 10 4 0 0.42 0.57 -11 -4 0 1.21 0.78 11 4 0 0.69 0.61 -12 -4 0 3.22 1.11 12 4 0 4.23 0.95 -13 -4 0 7.71 1.65 13 4 0 6.26 1.20 -14 -4 0 3.64 1.42 14 4 0 2.38 0.97 -11 5 0 -0.84 0.88 10 -5 0 -0.48 0.66 -10 5 0 0.35 0.94 9 -5 0 4.91 0.99 -9 5 0 5.13 1.20 8 -5 0 1.12 0.64 -8 5 0 2.11 0.88 7 -5 0 22.62 1.97 -7 5 0 24.63 2.21 6 -5 0 4.54 0.81 -6 5 0 6.20 1.07 5 -5 0 23.02 1.97 -5 5 0 27.55 2.16 4 -5 0 38.48 2.86 4 -5 0 42.00 2.62 -4 5 0 37.28 2.95 3 -5 0 36.00 2.34 3 -5 0 34.83 2.57 -3 5 0 37.91 2.69 2 -5 0 61.35 3.77 2 -5 0 57.75 3.99 -2 5 0 57.03 4.05 1 -5 0 115.25 7.33 -1 5 0 100.35 7.36 -1 5 0 120.03 7.14 0 -5 0 663.01 42.00 0 5 0 632.89 41.88 0 5 0 698.17 42.11 -1 -5 0 69.72 4.57 1 5 0 69.99 4.51 1 5 0 70.63 4.70 -2 -5 0 213.66 13.43 -2 -5 0 215.03 13.25 2 5 0 197.32 13.26 -3 -5 0 7.96 0.94 3 5 0 9.75 0.78 -4 -5 0 87.07 5.31 -4 -5 0 77.22 5.59 4 5 0 83.72 5.48 -5 -5 0 4.62 0.73 5 5 0 3.70 0.58 -6 -5 0 156.40 10.50 6 5 0 162.29 10.36 -7 -5 0 47.40 3.50 7 5 0 47.62 3.36 -8 -5 0 0.12 0.46 8 5 0 0.35 0.42 -9 -5 0 0.30 0.57 9 5 0 0.15 0.46 -10 -5 0 2.35 0.82 10 5 0 0.83 0.59 -11 -5 0 3.35 1.03 11 5 0 1.33 0.75 -12 -5 0 -0.48 0.71 12 5 0 0.09 0.62 -13 -5 0 4.36 1.27 13 5 0 1.51 0.80 -14 -5 0 0.10 1.03 14 5 0 0.16 0.71 -15 -5 0 1.50 1.25 -11 6 0 -0.04 1.00 10 -6 0 3.94 1.02 -10 6 0 5.61 1.37 9 -6 0 1.14 0.67 -9 6 0 -0.63 0.82 8 -6 0 7.42 1.16 -8 6 0 6.61 1.29 7 -6 0 2.45 0.71 -7 6 0 1.94 0.89 6 -6 0 54.30 3.63 -6 6 0 44.29 3.71 5 -6 0 0.28 0.49 -5 6 0 0.51 0.65 4 -6 0 38.05 2.82 -4 6 0 38.70 2.94 3 -6 0 32.64 2.37 -3 6 0 31.16 2.46 2 -6 0 43.09 2.97 -2 6 0 41.22 3.03 1 -6 0 354.76 22.18 -1 6 0 349.23 22.26 -1 6 0 341.07 21.96 0 -6 0 63.04 4.00 0 6 0 61.07 3.83 0 6 0 53.55 4.07 -1 -6 0 501.76 32.56 1 6 0 541.82 32.71 1 6 0 499.99 32.48 -2 -6 0 0.36 0.37 -2 -6 0 0.10 0.17 2 6 0 0.06 0.18 -3 -6 0 16.10 1.43 3 6 0 16.66 1.25 -4 -6 0 132.10 8.15 -4 -6 0 126.43 8.46 4 6 0 124.07 8.29 -5 -6 0 16.82 1.11 -5 -6 0 16.41 1.48 5 6 0 16.55 1.35 -6 -6 0 244.24 15.44 6 6 0 230.67 15.26 -7 -6 0 2.05 0.64 7 6 0 1.22 0.49 -8 -6 0 20.80 1.96 8 6 0 22.00 1.82 -9 -6 0 21.75 2.06 9 6 0 21.13 1.87 -10 -6 0 -0.07 0.62 10 6 0 0.46 0.57 -11 -6 0 3.57 1.05 11 6 0 4.19 0.90 -12 -6 0 0.65 0.90 12 6 0 1.75 0.76 -13 -6 0 0.16 0.96 13 6 0 2.11 0.84 -14 -6 0 0.00 1.01 14 6 0 1.14 0.91 -15 -6 0 3.72 1.43 15 6 0 4.55 1.27 10 -7 0 -0.92 0.69 -10 7 0 -0.54 1.00 9 -7 0 6.22 1.19 -9 7 0 4.05 1.30 8 -7 0 0.30 0.59 -8 7 0 0.26 0.83 7 -7 0 0.95 0.68 -7 7 0 -0.27 0.72 6 -7 0 0.62 0.60 -6 7 0 -0.10 0.73 5 -7 0 12.65 1.39 -5 7 0 10.78 1.46 4 -7 0 2.92 0.70 -4 7 0 2.84 0.80 3 -7 0 1.06 0.47 -3 7 0 1.02 0.60 2 -7 0 8.91 1.00 -2 7 0 8.77 1.08 1 -7 0 9.30 1.01 -1 7 0 9.85 0.66 -1 7 0 8.68 1.10 0 -7 0 0.11 0.30 0 7 0 0.35 0.18 0 7 0 0.05 0.39 -1 -7 0 41.18 2.80 1 7 0 41.22 2.96 1 7 0 39.92 2.69 -2 -7 0 44.94 3.01 2 7 0 42.79 3.20 2 7 0 45.40 2.98 -3 -7 0 0.00 0.38 -3 -7 0 -0.12 0.19 3 7 0 -0.25 0.21 -4 -7 0 1.57 0.56 -4 -7 0 1.05 0.23 4 7 0 0.94 0.34 -5 -7 0 9.34 0.72 -5 -7 0 8.28 1.13 5 7 0 10.65 0.95 -6 -7 0 0.23 0.47 6 7 0 0.27 0.37 -7 -7 0 8.61 1.18 7 7 0 6.74 0.93 -8 -7 0 4.66 0.98 8 7 0 6.40 0.92 -9 -7 0 14.70 1.75 9 7 0 14.28 1.54 -10 -7 0 21.44 2.35 10 7 0 21.03 1.93 -11 -7 0 2.71 0.99 11 7 0 1.61 0.75 -12 -7 0 -0.40 0.78 12 7 0 1.66 0.75 -13 -7 0 -0.41 0.89 13 7 0 -0.02 0.70 -14 -7 0 2.72 1.34 14 7 0 1.46 0.98 -15 -7 0 -0.34 1.15 15 7 0 3.56 1.19 10 -8 0 0.88 0.93 -10 8 0 -0.47 1.05 9 -8 0 7.04 1.34 -9 8 0 7.97 1.59 8 -8 0 2.32 0.90 -8 8 0 1.95 1.09 7 -8 0 15.66 1.80 -7 8 0 17.13 2.13 6 -8 0 24.53 2.19 -6 8 0 25.20 2.41 5 -8 0 7.80 1.15 -5 8 0 8.81 1.36 4 -8 0 61.64 4.41 -4 8 0 62.36 4.54 3 -8 0 26.45 2.22 -3 8 0 29.60 2.38 2 -8 0 14.48 1.37 -2 8 0 10.26 1.30 1 -8 0 2.82 0.59 -1 8 0 1.88 0.61 0 -8 0 7.81 0.91 0 8 0 8.98 1.09 0 8 0 7.85 0.63 -1 -8 0 5.93 0.74 1 8 0 7.08 0.94 1 8 0 6.21 0.59 -2 -8 0 38.66 2.53 2 8 0 34.11 2.69 2 8 0 34.44 2.42 -3 -8 0 13.81 1.13 -3 -8 0 11.95 1.44 3 8 0 15.95 1.16 -4 -8 0 210.15 14.45 4 8 0 231.93 14.23 -5 -8 0 19.80 1.81 -5 -8 0 19.72 1.39 5 8 0 19.39 1.56 -6 -8 0 54.37 4.19 6 8 0 59.73 3.99 -7 -8 0 -0.03 0.50 7 8 0 0.13 0.40 -8 -8 0 40.27 3.26 8 8 0 40.95 3.05 -9 -8 0 0.36 0.67 9 8 0 1.46 0.61 -10 -8 0 14.70 1.97 10 8 0 19.74 1.77 -11 -8 0 5.31 1.27 11 8 0 7.53 1.20 -12 -8 0 0.86 0.90 12 8 0 1.21 0.79 -13 -8 0 0.90 1.01 13 8 0 1.50 0.85 -14 -8 0 0.33 1.11 14 8 0 0.10 0.80 -15 -8 0 0.94 1.25 15 8 0 1.44 1.05 9 -9 0 -0.41 0.89 -9 9 0 2.40 1.26 8 -9 0 2.49 0.97 -8 9 0 4.79 1.30 7 -9 0 9.64 1.51 -7 9 0 12.60 1.80 6 -9 0 0.70 0.80 -6 9 0 0.15 0.90 5 -9 0 2.94 0.83 -5 9 0 5.01 1.16 4 -9 0 -0.57 0.50 -4 9 0 -0.30 0.70 3 -9 0 12.28 1.39 -3 9 0 10.74 1.46 2 -9 0 11.51 1.34 -2 9 0 12.69 1.49 1 -9 0 0.22 0.42 -1 9 0 -0.27 0.52 0 -9 0 11.14 1.23 0 9 0 13.28 0.94 0 9 0 12.05 1.42 -1 -9 0 60.32 4.25 1 9 0 62.21 4.08 1 9 0 64.49 4.45 -2 -9 0 8.45 0.94 2 9 0 9.53 0.83 2 9 0 9.38 1.18 -3 -9 0 431.79 26.63 3 9 0 418.15 26.60 3 9 0 405.68 26.88 -4 -9 0 2.55 0.74 4 9 0 3.69 0.59 -5 -9 0 42.59 2.84 -5 -9 0 39.96 3.24 5 9 0 42.98 2.99 -6 -9 0 1.87 0.74 6 9 0 1.89 0.53 -7 -9 0 11.97 1.47 7 9 0 6.97 1.01 -8 -9 0 6.97 1.20 8 9 0 4.81 0.87 -9 -9 0 2.44 0.89 9 9 0 1.82 0.69 -10 -9 0 0.39 0.73 10 9 0 -0.58 0.50 -11 -9 0 0.36 0.84 11 9 0 0.50 0.65 -12 -9 0 0.10 0.87 12 9 0 1.02 0.75 -13 -9 0 0.74 0.96 13 9 0 0.12 0.77 -14 -9 0 1.70 1.22 14 9 0 -0.17 0.80 -15 -9 0 2.30 1.39 15 9 0 1.28 1.01 8 -10 0 0.33 0.89 -8 10 0 0.30 1.03 7 -10 0 2.03 0.94 -7 10 0 2.08 1.13 6 -10 0 1.88 0.86 -6 10 0 4.60 1.26 5 -10 0 0.22 0.62 -5 10 0 -0.57 0.81 4 -10 0 2.91 0.86 -4 10 0 2.28 0.95 3 -10 0 9.85 1.33 -3 10 0 11.24 1.50 2 -10 0 0.03 0.55 -2 10 0 -0.20 0.65 1 -10 0 50.85 3.93 -1 10 0 59.93 4.14 0 -10 0 -0.10 0.41 0 10 0 0.39 0.61 -1 -10 0 6.10 0.88 1 10 0 6.52 0.64 1 10 0 5.72 1.01 -2 -10 0 0.09 0.33 2 10 0 0.17 0.51 2 10 0 -0.13 0.27 -3 -10 0 59.34 3.84 3 10 0 57.20 3.78 3 10 0 49.45 4.04 -4 -10 0 3.24 0.56 -4 -10 0 3.13 0.83 4 10 0 3.84 0.59 -5 -10 0 13.18 1.69 -5 -10 0 14.23 1.16 5 10 0 16.08 1.35 -6 -10 0 1.67 0.76 6 10 0 1.39 0.52 -7 -10 0 11.04 1.55 7 10 0 10.96 1.26 -8 -10 0 0.34 0.71 8 10 0 0.54 0.54 -9 -10 0 0.45 0.76 9 10 0 0.84 0.62 -10 -10 0 0.13 0.77 10 10 0 0.83 0.66 -11 -10 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-22 0.61 1.01 4 6 22 0.29 0.76 -5 -6 -22 -0.45 0.79 5 6 22 -0.07 0.76 -6 -6 -22 2.72 1.09 6 6 22 1.68 1.04 -7 -6 -22 -0.22 0.90 7 6 22 0.39 0.88 4 7 22 4.19 1.20 -5 -7 -22 1.53 0.99 5 7 22 3.07 1.07 -6 -7 -22 4.73 1.35 6 7 22 7.18 1.36 -1 2 -23 -0.41 0.99 1 -2 23 1.07 0.89 -2 2 -23 -0.55 0.91 2 -2 23 0.32 0.78 -3 2 -23 0.67 1.09 3 -2 23 0.91 0.85 -4 2 -23 0.18 0.96 4 -2 23 0.39 0.76 -1 1 -23 1.23 1.07 1 -1 23 -0.29 0.68 -2 1 -23 -0.50 0.83 2 -1 23 0.24 0.87 -3 1 -23 1.11 1.01 3 -1 23 1.24 0.85 -4 1 -23 -0.82 0.89 4 -1 23 -0.33 0.73 -5 1 -23 0.24 1.01 5 -1 23 2.43 1.02 -1 0 -23 1.59 1.07 1 0 23 1.23 0.89 -2 0 -23 -0.01 0.90 2 0 23 0.41 0.74 -3 0 -23 0.17 0.92 3 0 23 -0.80 0.67 -4 0 -23 2.27 1.14 4 0 23 1.36 0.87 -5 0 -23 1.26 1.16 5 0 23 2.29 0.94 -1 -1 -23 0.85 1.11 1 1 23 4.06 1.10 -2 -1 -23 0.40 0.88 2 1 23 -0.66 0.69 -3 -1 -23 -0.59 0.79 3 1 23 0.52 0.77 -4 -1 -23 2.37 1.11 4 1 23 4.34 1.12 -5 -1 -23 1.04 1.19 5 1 23 -0.10 0.75 -6 -1 -23 3.64 1.40 6 1 23 4.66 1.13 -2 -2 -23 29.16 3.08 2 2 23 25.53 2.69 -3 -2 -23 0.99 0.99 3 2 23 -0.12 0.74 -4 -2 -23 14.99 2.20 4 2 23 18.75 2.11 -5 -2 -23 -0.11 0.99 5 2 23 -0.02 0.78 -6 -2 -23 3.58 1.37 6 2 23 3.21 1.10 -3 -3 -23 4.05 1.26 3 3 23 6.56 1.30 -4 -3 -23 -0.11 1.02 4 3 23 0.18 0.78 -5 -3 -23 3.02 1.20 5 3 23 1.23 0.86 -6 -3 -23 3.01 1.30 6 3 23 4.20 1.15 -4 -4 -23 -1.25 0.76 4 4 23 0.86 0.82 -5 -4 -23 5.71 1.42 5 4 23 5.80 1.34 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.6725 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71155 11.216 13.863 16.929 87.652 77.102 67.514 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 31106 _shelx_res_file ; TITL C3 in P-1 c3.res created by SHELXL-2018/3 at 18:17:49 on 27-Jul-2019 CELL 0.71073 11.2245 13.874 16.9301 87.689 77.11 67.445 ZERR 4 0.0082 0.0099 0.0123 0.021 0.016 0.014 LATT 1 SFAC C H N O UNIT 112 144 8 4 EQIV $1 +X,+Y,-1+Z DFIX 1.515 0.003 C16A C17A C16C C17C C16B C17B C16D C17D DFIX 1.515 0.003 C27B C28B C27C C28C DFIX 1.48 0.003 N1A C16A N1A C16C N1B C16B N1B C16D DFIX 1.48 0.003 N2B C27B N2B C27C DFIX 2.48 0.003 N2B C28C N2B C28B N1A C17A N1A C17C DFIX 2 0.005 H12A H16f EADP C16A C16C EADP C17A C17C EADP C16B C16D EADP C17B C17D EADP C27B C27C EADP C28B C28C L.S. 12 PLAN 20 SIZE 0.22 0.26 0.3 TEMP -103 HTAB C25B O1A_$1 HTAB C28B O1A_$1 HTAB C27C O1A_$1 BOND $H CONF fmap 2 53 acta OMIT 0 1 1 OMIT 0 1 0 OMIT 1 1 2 OMIT 0 4 7 OMIT 2 -4 4 OMIT 3 -1 3 OMIT 1 2 2 REM REM REM WGHT 0.059600 0.537400 EXTI 0.004472 FVAR 0.37246 O1A 4 0.264530 0.595933 1.027464 11.00000 0.12064 0.03931 = 0.03582 0.00925 -0.02612 -0.03351 N1A 3 0.302434 0.360691 0.576373 11.00000 0.09163 0.04189 = 0.03972 0.00866 -0.02892 -0.03895 N2A 3 0.240443 1.081392 1.312902 11.00000 0.05017 0.04001 = 0.03360 0.00233 -0.01372 -0.02026 C1A 1 0.241548 0.672497 0.985448 11.00000 0.05109 0.03514 = 0.03054 0.00460 -0.01031 -0.01726 C2A 1 0.234989 0.661969 0.899257 11.00000 0.03926 0.03371 = 0.02882 0.00217 -0.00633 -0.01473 C3A 1 0.183630 0.759870 0.854129 11.00000 0.04761 0.03349 = 0.03115 0.00215 -0.01071 -0.01037 AFIX 23 H3AA 2 0.132063 0.749107 0.817332 11.00000 -1.20000 H3AB 2 0.259599 0.772997 0.820382 11.00000 -1.20000 AFIX 0 C4A 1 0.096651 0.855073 0.910550 11.00000 0.04147 0.03510 = 0.03607 0.00123 -0.01231 -0.00976 AFIX 23 H4AA 2 0.015474 0.845564 0.939962 11.00000 -1.20000 H4AB 2 0.069757 0.917602 0.878105 11.00000 -1.20000 AFIX 0 C5A 1 0.168497 0.872462 0.971542 11.00000 0.04427 0.03182 = 0.03843 0.00101 -0.01483 -0.01113 AFIX 23 H5AA 2 0.242708 0.891403 0.942434 11.00000 -1.20000 H5AB 2 0.106720 0.931701 1.009738 11.00000 -1.20000 AFIX 0 C6A 1 0.221758 0.777063 1.018869 11.00000 0.03642 0.03277 = 0.03196 0.00158 -0.00552 -0.01329 C7A 1 0.276093 0.563093 0.869013 11.00000 0.04278 0.03381 = 0.03064 0.00556 -0.00762 -0.01507 AFIX 43 H7A 2 0.307039 0.511852 0.906548 11.00000 -1.20000 AFIX 0 C8A 1 0.282910 0.518708 0.791260 11.00000 0.03861 0.03229 = 0.03155 0.00219 -0.00708 -0.01393 C9A 1 0.313809 0.410663 0.785936 11.00000 0.05929 0.03429 = 0.03471 0.00968 -0.01783 -0.02034 AFIX 43 H9A 2 0.331807 0.371534 0.832248 11.00000 -1.20000 AFIX 0 C10A 1 0.319220 0.358940 0.716909 11.00000 0.06782 0.03279 = 0.04162 0.00841 -0.02034 -0.02550 AFIX 43 H10A 2 0.340552 0.285725 0.716777 11.00000 -1.20000 AFIX 0 C11A 1 0.293658 0.412686 0.646349 11.00000 0.04801 0.03812 = 0.03538 0.00532 -0.01403 -0.02340 C12A 1 0.264367 0.521406 0.650982 11.00000 0.04944 0.03411 = 0.03215 0.00702 -0.00985 -0.01420 AFIX 43 H12A 2 0.246791 0.560772 0.604717 11.00000 -1.20000 AFIX 0 C13A 1 0.260622 0.571393 0.719975 11.00000 0.04884 0.02823 = 0.03469 0.00417 -0.00654 -0.01178 AFIX 43 H13A 2 0.242349 0.644160 0.719754 11.00000 -1.20000 AFIX 0 C14A 1 0.364972 0.247439 0.568274 11.00000 0.05351 0.04466 = 0.04067 -0.00159 -0.01018 -0.02687 AFIX 23 H14C 2 0.436781 0.223836 0.598207 11.00000 -1.20000 H14D 2 0.405934 0.226127 0.510295 11.00000 -1.20000 AFIX 0 C15A 1 0.271333 0.192530 0.599340 11.00000 0.05507 0.04074 = 0.05973 -0.00002 -0.01154 -0.02586 AFIX 137 H15D 2 0.228724 0.214166 0.656441 11.00000 -1.50000 H15E 2 0.321143 0.116744 0.594331 11.00000 -1.50000 H15F 2 0.203585 0.211175 0.567336 11.00000 -1.50000 AFIX 0 PART 1 C16A 1 0.267561 0.418727 0.504733 10.60000 0.11227 0.06347 = 0.04452 0.01953 -0.03765 -0.05635 AFIX 23 H16E 2 0.349693 0.419173 0.468347 10.60000 -1.20000 H16F 2 0.209848 0.492106 0.522752 10.60000 -1.20000 AFIX 0 C17A 1 0.199408 0.377617 0.457248 10.60000 0.12219 0.06121 = 0.08238 0.02697 -0.06121 -0.04586 AFIX 33 H17G 2 0.180451 0.421256 0.411066 10.60000 -1.50000 H17H 2 0.256490 0.305663 0.437390 10.60000 -1.50000 H17I 2 0.116282 0.378785 0.491936 10.60000 -1.50000 AFIX 0 PART 0 PART 2 C16C 1 0.283117 0.412400 0.499979 10.40000 0.11227 0.06347 = 0.04452 0.01953 -0.03765 -0.05635 AFIX 23 H16G 2 0.348674 0.366465 0.453916 10.40000 -1.20000 H16H 2 0.298206 0.478141 0.500361 10.40000 -1.20000 AFIX 0 C17C 1 0.145078 0.436452 0.488516 10.40000 0.12219 0.06121 = 0.08238 0.02697 -0.06121 -0.04586 AFIX 33 H17J 2 0.135045 0.470769 0.437298 10.40000 -1.50000 H17K 2 0.130529 0.371312 0.487206 10.40000 -1.50000 H17L 2 0.080109 0.482880 0.533607 10.40000 -1.50000 AFIX 0 PART 0 C18A 1 0.254411 0.777246 1.091082 11.00000 0.03894 0.03360 = 0.03379 0.00436 -0.00778 -0.01430 AFIX 43 H18A 2 0.285461 0.709904 1.112305 11.00000 -1.20000 AFIX 0 C19A 1 0.251640 0.859492 1.142760 11.00000 0.03253 0.03561 = 0.03345 0.00360 -0.00824 -0.01426 C20A 1 0.230068 0.963618 1.123652 11.00000 0.03910 0.03698 = 0.03122 0.00706 -0.01117 -0.01608 AFIX 43 H20A 2 0.218106 0.984908 1.070972 11.00000 -1.20000 AFIX 0 C21A 1 0.225768 1.035549 1.178945 11.00000 0.03943 0.03353 = 0.03667 0.00687 -0.01222 -0.01567 AFIX 43 H21A 2 0.209028 1.105365 1.163644 11.00000 -1.20000 AFIX 0 C22A 1 0.245422 1.008900 1.257569 11.00000 0.03008 0.03806 = 0.03313 0.00126 -0.00754 -0.01489 C23A 1 0.271650 0.903894 1.276306 11.00000 0.04340 0.04065 = 0.03175 0.00739 -0.01244 -0.01792 AFIX 43 H23A 2 0.287740 0.881669 1.328091 11.00000 -1.20000 AFIX 0 C24A 1 0.274293 0.833048 1.220646 11.00000 0.04475 0.03469 = 0.03719 0.00760 -0.01281 -0.01745 AFIX 43 H24A 2 0.292278 0.762959 1.235564 11.00000 -1.20000 AFIX 0 C25A 1 0.251116 1.055508 1.396113 11.00000 0.04596 0.04681 = 0.03215 -0.00143 -0.00915 -0.01758 AFIX 23 H25C 2 0.212659 1.002550 1.413163 11.00000 -1.20000 H25D 2 0.198677 1.118872 1.432293 11.00000 -1.20000 AFIX 0 C26A 1 0.392742 1.013686 1.406072 11.00000 0.05422 0.07174 = 0.05091 -0.00251 -0.02327 -0.01484 AFIX 137 H26D 2 0.395067 0.991373 1.461563 11.00000 -1.50000 H26E 2 0.428050 1.068674 1.395508 11.00000 -1.50000 H26F 2 0.446700 0.953963 1.367587 11.00000 -1.50000 AFIX 0 C27A 1 0.227750 1.186973 1.291722 11.00000 0.06354 0.04584 = 0.03935 0.00098 -0.00924 -0.03324 AFIX 23 H27E 2 0.271357 1.185717 1.233871 11.00000 -1.20000 H27F 2 0.274754 1.211274 1.324411 11.00000 -1.20000 AFIX 0 C28A 1 0.085862 1.263860 1.305472 11.00000 0.08098 0.04038 = 0.05952 0.00914 -0.01024 -0.01881 AFIX 137 H28G 2 0.043258 1.268475 1.363179 11.00000 -1.50000 H28H 2 0.038399 1.240229 1.273538 11.00000 -1.50000 H28I 2 0.083837 1.332779 1.288624 11.00000 -1.50000 AFIX 0 O1B 4 0.421240 0.792964 0.650492 11.00000 0.05513 0.05427 = 0.07658 -0.02422 -0.03763 0.00652 N1B 3 0.268199 1.283645 0.973263 11.00000 0.04335 0.05609 = 0.04423 -0.01676 -0.00671 -0.01618 N2B 3 0.230834 0.566107 0.271436 11.00000 0.04034 0.07378 = 0.05607 -0.02933 -0.01928 -0.00356 C1B 1 0.307623 0.854313 0.650047 11.00000 0.04074 0.03484 = 0.03733 0.00000 -0.01333 -0.01224 C2B 1 0.241670 0.948974 0.706475 11.00000 0.03700 0.03234 = 0.02977 0.00327 -0.00635 -0.01527 C3B 1 0.103304 1.022846 0.702925 11.00000 0.03700 0.03737 = 0.03434 0.00015 -0.00798 -0.01425 AFIX 23 H3BA 2 0.089992 1.094356 0.719976 11.00000 -1.20000 H3BB 2 0.038274 1.001653 0.741368 11.00000 -1.20000 AFIX 0 C4B 1 0.078718 1.023539 0.618095 11.00000 0.03925 0.03391 = 0.03838 0.00461 -0.01313 -0.01433 AFIX 23 H4BA 2 -0.013064 1.071980 0.618352 11.00000 -1.20000 H4BB 2 0.139798 1.049115 0.580168 11.00000 -1.20000 AFIX 0 C5B 1 0.099478 0.915045 0.589031 11.00000 0.03815 0.03353 = 0.03988 0.00254 -0.01251 -0.01566 AFIX 23 H5BA 2 0.031584 0.893030 0.623480 11.00000 -1.20000 H5BB 2 0.087574 0.917347 0.532683 11.00000 -1.20000 AFIX 0 C6B 1 0.235266 0.835527 0.591708 11.00000 0.03736 0.03328 = 0.03197 0.00427 -0.00903 -0.01725 C7B 1 0.315776 0.963320 0.754187 11.00000 0.03566 0.03691 = 0.03458 0.00151 -0.00808 -0.01392 AFIX 43 H7B 2 0.400579 0.908420 0.747829 11.00000 -1.20000 AFIX 0 C8B 1 0.292662 1.045283 0.813187 11.00000 0.03601 0.04082 = 0.02996 0.00240 -0.00784 -0.01833 C9B 1 0.404403 1.053607 0.830895 11.00000 0.03355 0.04840 = 0.04039 -0.00737 -0.00648 -0.01338 AFIX 43 H9B 2 0.489221 1.004177 0.805420 11.00000 -1.20000 AFIX 0 C10B 1 0.397737 1.129774 0.883357 11.00000 0.03451 0.05528 = 0.04272 -0.00895 -0.00847 -0.01779 AFIX 43 H10B 2 0.477101 1.132100 0.892495 11.00000 -1.20000 AFIX 0 C11B 1 0.274630 1.204243 0.923606 11.00000 0.04017 0.04602 = 0.02994 -0.00261 -0.00471 -0.01905 C12B 1 0.161322 1.193639 0.909185 11.00000 0.03302 0.05039 = 0.03511 -0.00533 -0.00130 -0.01425 AFIX 43 H12B 2 0.076396 1.240379 0.937145 11.00000 -1.20000 AFIX 0 C13B 1 0.169635 1.117731 0.855877 11.00000 0.03323 0.05105 = 0.03339 -0.00052 -0.00532 -0.01987 AFIX 43 H13B 2 0.090441 1.114078 0.847651 11.00000 -1.20000 AFIX 0 C14B 1 0.387839 1.284258 0.993712 11.00000 0.04978 0.05936 = 0.04122 -0.00944 -0.00559 -0.02884 AFIX 23 H14A 2 0.367710 1.354175 1.017736 11.00000 -1.20000 H14B 2 0.456716 1.273040 0.943055 11.00000 -1.20000 AFIX 0 C15B 1 0.443299 1.202895 1.052036 11.00000 0.06024 0.08415 = 0.04419 -0.00008 -0.01404 -0.03259 AFIX 137 H15A 2 0.462643 1.133282 1.029264 11.00000 -1.50000 H15B 2 0.378317 1.216117 1.103865 11.00000 -1.50000 H15C 2 0.524915 1.206506 1.060816 11.00000 -1.50000 AFIX 0 PART 1 C16B 1 0.142723 1.371219 1.007983 10.90000 0.05530 0.04786 = 0.04828 -0.00781 -0.01045 -0.01788 AFIX 23 H16A 2 0.076908 1.377384 0.975682 10.90000 -1.20000 H16B 2 0.157888 1.437158 1.004635 10.90000 -1.20000 AFIX 0 C17B 1 0.088410 1.355904 1.094926 10.90000 0.05407 0.09882 = 0.05205 -0.00806 -0.00096 -0.02551 AFIX 33 H17A 2 0.005402 1.415303 1.115915 10.90000 -1.50000 H17B 2 0.071734 1.291340 1.098320 10.90000 -1.50000 H17C 2 0.152667 1.351079 1.127256 10.90000 -1.50000 AFIX 0 PART 0 PART 2 C16D 1 0.158116 1.307117 1.046067 10.10000 0.05530 0.04786 = 0.04828 -0.00781 -0.01045 -0.01788 AFIX 23 H16C 2 0.192796 1.290224 1.095941 10.10000 -1.20000 H16D 2 0.103766 1.266139 1.043081 10.10000 -1.20000 AFIX 0 C17D 1 0.076877 1.423030 1.045980 10.10000 0.05407 0.09882 = 0.05205 -0.00806 -0.00096 -0.02551 AFIX 33 H17D 2 0.001913 1.443529 1.093094 10.10000 -1.50000 H17E 2 0.132335 1.462261 1.048674 10.10000 -1.50000 H17F 2 0.043811 1.438314 0.996115 10.10000 -1.50000 AFIX 0 PART 0 C18B 1 0.301963 0.748888 0.542358 11.00000 0.03674 0.03561 = 0.03550 0.00201 -0.01056 -0.01486 AFIX 43 H18B 2 0.386061 0.707745 0.552912 11.00000 -1.20000 AFIX 0 C19B 1 0.271557 0.705404 0.476173 11.00000 0.03733 0.03255 = 0.03350 0.00252 -0.00736 -0.01603 C20B 1 0.147384 0.727202 0.459581 11.00000 0.03351 0.03515 = 0.03740 -0.00199 -0.00401 -0.01321 AFIX 43 H20B 2 0.070744 0.775046 0.494889 11.00000 -1.20000 AFIX 0 C21B 1 0.132928 0.681170 0.393320 11.00000 0.03366 0.04369 = 0.04417 -0.00371 -0.01209 -0.01293 AFIX 43 H21B 2 0.046690 0.697434 0.384659 11.00000 -1.20000 AFIX 0 C22B 1 0.243366 0.610560 0.338242 11.00000 0.03935 0.03724 = 0.03773 -0.00286 -0.01178 -0.01333 C23B 1 0.367796 0.586820 0.355655 11.00000 0.03359 0.04021 = 0.03721 -0.00442 -0.00503 -0.01297 AFIX 43 H23B 2 0.444767 0.538948 0.320606 11.00000 -1.20000 AFIX 0 C24B 1 0.379784 0.631709 0.422465 11.00000 0.03191 0.04247 = 0.04350 -0.00479 -0.00850 -0.01317 AFIX 43 H24B 2 0.465419 0.612106 0.433059 11.00000 -1.20000 AFIX 0 C25B 1 0.346343 0.502225 0.209914 11.00000 0.05004 0.04902 = 0.03727 -0.00575 -0.01225 -0.01309 AFIX 23 H25A 2 0.416348 0.530412 0.204686 11.00000 -1.20000 H25B 2 0.321229 0.507594 0.156958 11.00000 -1.20000 AFIX 0 C26B 1 0.401390 0.388893 0.229260 11.00000 0.06888 0.04948 = 0.07050 -0.00350 -0.01648 -0.02042 AFIX 137 H26A 2 0.475606 0.349626 0.184905 11.00000 -1.50000 H26B 2 0.332088 0.360781 0.235764 11.00000 -1.50000 H26C 2 0.432322 0.382470 0.279708 11.00000 -1.50000 AFIX 0 PART 1 C27B 1 0.099002 0.563220 0.267249 10.75000 0.05706 0.04120 = 0.04231 0.00100 -0.01742 -0.01921 AFIX 23 H27A 2 0.042406 0.571431 0.322523 10.75000 -1.20000 H27B 2 0.112621 0.495401 0.242294 10.75000 -1.20000 AFIX 0 C28B 1 0.032813 0.651840 0.216504 10.75000 0.05707 0.06958 = 0.05773 0.01089 -0.01801 -0.02218 AFIX 137 H28A 2 -0.053830 0.652289 0.214110 10.75000 -1.50000 H28B 2 0.088322 0.641984 0.161490 10.75000 -1.50000 H28C 2 0.021180 0.718503 0.241125 10.75000 -1.50000 AFIX 0 PART 0 PART 2 C27C 1 0.114953 0.622017 0.234855 10.25000 0.05706 0.04120 = 0.04231 0.00100 -0.01742 -0.01921 AFIX 23 H27C 2 0.144235 0.617939 0.174993 10.25000 -1.20000 H27D 2 0.074398 0.696612 0.253654 10.25000 -1.20000 AFIX 0 C28C 1 0.013592 0.571890 0.259931 10.25000 0.05707 0.06958 = 0.05773 0.01089 -0.01801 -0.02218 AFIX 137 H28D 2 -0.062999 0.608793 0.236308 10.25000 -1.50000 H28E 2 -0.015164 0.576272 0.319209 10.25000 -1.50000 H28F 2 0.053808 0.498396 0.240390 10.25000 -1.50000 AFIX 0 HKLF 4 REM C3 in P-1 REM wR2 = 0.167056, GooF = S = 1.03003, Restrained GooF = 1.05945 for all data REM R1 = 0.060839 for 8432 Fo > 4sig(Fo) and 0.097083 for all 13029 data REM 585 parameters refined using 17 restraints END WGHT 0.0596 0.5388 REM Highest difference peak 0.507, deepest hole -0.419, 1-sigma level 0.043 Q1 1 0.1435 0.4643 0.5194 11.00000 0.05 0.36 Q2 1 0.1707 0.3968 0.4554 11.00000 0.05 0.30 Q3 1 0.1176 1.4179 1.0931 11.00000 0.05 0.29 Q4 1 0.2466 0.3826 0.4432 11.00000 0.05 0.26 Q5 1 0.2787 0.9021 0.6784 11.00000 0.05 0.24 Q6 1 0.2605 0.8434 0.6246 11.00000 0.05 0.23 Q7 1 0.2734 1.2369 1.0073 11.00000 0.05 0.23 Q8 1 0.3279 0.3866 0.6037 11.00000 0.05 0.22 Q9 1 0.3271 0.3239 0.4210 11.00000 0.05 0.21 Q10 1 0.3064 0.4649 0.6510 11.00000 0.05 0.20 Q11 1 0.2428 0.6038 0.2438 11.00000 0.05 0.19 Q12 1 0.2246 0.6816 0.9418 11.00000 0.05 0.19 Q13 1 0.2343 0.4192 0.5381 11.00000 0.05 0.19 Q14 1 0.1064 0.9682 0.6021 11.00000 0.05 0.19 Q15 1 0.3113 0.4607 0.7803 11.00000 0.05 0.19 Q16 1 0.0881 1.0183 0.6584 11.00000 0.05 0.19 Q17 1 0.3594 0.3801 0.7418 11.00000 0.05 0.19 Q18 1 0.1360 0.8544 0.9364 11.00000 0.05 0.18 Q19 1 0.2833 0.5437 0.8282 11.00000 0.05 0.18 Q20 1 0.3919 1.0925 0.8540 11.00000 0.05 0.18 ; _shelx_res_checksum 91318 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 O1A 0.26453(18) 0.59594(10) 1.02746(8) 0.0632(4) Uani d 1 . . N N1A 0.30243(18) 0.36069(12) 0.57638(8) 0.0515(4) Uani d 1 . . N N2A 0.24044(15) 1.08139(11) 1.31290(8) 0.0397(3) Uani d 1 . . C C1A 0.24155(18) 0.67250(13) 0.98545(10) 0.0386(4) Uani d 1 . . C C2A 0.23499(16) 0.66197(12) 0.89926(9) 0.0340(3) Uani d 1 . . C C3A 0.18362(18) 0.75987(12) 0.85413(10) 0.0387(4) Uani d 1 . . H H3A 0.1321 0.7491 0.8173 0.046 Uiso calc 1 . . H H3B 0.2596 0.7730 0.8204 0.046 Uiso calc 1 . . C C4A 0.09665(17) 0.85507(13) 0.91055(10) 0.0385(4) Uani d 1 . . H H4A 0.0155 0.8456 0.9400 0.046 Uiso calc 1 . . H H4B 0.0697 0.9176 0.8781 0.046 Uiso calc 1 . . C C5A 0.16850(18) 0.87246(13) 0.97154(10) 0.0383(4) Uani d 1 . . H H5A 0.2427 0.8914 0.9424 0.046 Uiso calc 1 . . H H5B 0.1067 0.9317 1.0097 0.046 Uiso calc 1 . . C C6A 0.22176(16) 0.77706(12) 1.01887(9) 0.0341(3) Uani d 1 . . C C7A 0.27610(17) 0.56309(13) 0.86901(9) 0.0359(4) Uani d 1 . . H H7A 0.3071 0.5119 0.9065 0.043 Uiso calc 1 . . C C8A 0.28291(16) 0.51871(12) 0.79126(9) 0.0342(3) Uani d 1 . . C C9A 0.31381(19) 0.41066(13) 0.78593(10) 0.0411(4) Uani d 1 . . H H9A 0.3318 0.3715 0.8322 0.049 Uiso calc 1 . . C C10A 0.3192(2) 0.35894(14) 0.71691(11) 0.0444(4) Uani d 1 . . H H10A 0.3406 0.2857 0.7168 0.053 Uiso calc 1 . . C C11A 0.29366(18) 0.41269(13) 0.64635(10) 0.0377(4) Uani d 1 . . C C12A 0.26437(18) 0.52140(13) 0.65098(10) 0.0392(4) Uani d 1 . . H H12A 0.2468 0.5608 0.6047 0.047 Uiso calc 1 . . C C13A 0.26062(18) 0.57139(13) 0.71997(10) 0.0388(4) Uani d 1 . . H H13A 0.2423 0.6442 0.7198 0.047 Uiso calc 1 . . C C14A 0.36497(19) 0.24744(14) 0.56827(11) 0.0438(4) Uani d 1 . . H H14A 0.4368 0.2238 0.5982 0.053 Uiso calc 1 . . H H14B 0.4059 0.2261 0.5103 0.053 Uiso calc 1 . . C C15A 0.2713(2) 0.19253(15) 0.59934(12) 0.0497(5) Uani d 1 . . H H15A 0.2287 0.2142 0.6564 0.075 Uiso calc 1 . . H H15B 0.3212 0.1167 0.5944 0.075 Uiso calc 1 . . H H15C 0.2036 0.2111 0.5673 0.075 Uiso calc 1 . . C C16A 0.2676(7) 0.4187(4) 0.5047(3) 0.0636(8) Uani d 0.6 A 1 H H16A 0.3498 0.4191 0.4683 0.076 Uiso calc 0.6 A 1 H H16B 0.2099 0.4921 0.5227 0.076 Uiso calc 0.6 A 1 C C17A 0.1994(5) 0.3776(3) 0.4572(3) 0.0794(13) Uani d 0.6 A 1 H H17A 0.1774 0.4229 0.4123 0.119 Uiso calc 0.6 A 1 H H17B 0.1180 0.3763 0.4925 0.119 Uiso calc 0.6 A 1 H H17C 0.2579 0.3067 0.4356 0.119 Uiso calc 0.6 A 1 C C16C 0.2830(8) 0.4124(7) 0.5000(4) 0.0636(8) Uani d 0.4 A 2 H H16E 0.3486 0.3665 0.4539 0.076 Uiso calc 0.4 A 2 H H16F 0.2980 0.4782 0.5004 0.076 Uiso calc 0.4 A 2 C C17C 0.1450(7) 0.4364(5) 0.4886(4) 0.0794(13) Uani d 0.4 A 2 H H17G 0.1351 0.4701 0.4371 0.119 Uiso calc 0.4 A 2 H H17H 0.0800 0.4834 0.5334 0.119 Uiso calc 0.4 A 2 H H17I 0.1302 0.3713 0.4878 0.119 Uiso calc 0.4 A 2 C C18A 0.25441(16) 0.77725(13) 1.09108(10) 0.0355(4) Uani d 1 . . H H18A 0.2855 0.7099 1.1123 0.043 Uiso calc 1 . . C C19A 0.25164(16) 0.85949(13) 1.14276(9) 0.0334(3) Uani d 1 . . C C20A 0.23007(16) 0.96362(13) 1.12365(10) 0.0349(3) Uani d 1 . . H H20A 0.2181 0.9849 1.0710 0.042 Uiso calc 1 . . C C21A 0.22577(16) 1.03554(13) 1.17894(10) 0.0356(4) Uani d 1 . . H H21A 0.2090 1.1054 1.1636 0.043 Uiso calc 1 . . C C22A 0.24542(15) 1.00890(13) 1.25757(9) 0.0331(3) Uani d 1 . . C C23A 0.27165(17) 0.90390(13) 1.27630(10) 0.0376(4) Uani d 1 . . H H23A 0.2877 0.8817 1.3281 0.045 Uiso calc 1 . . C C24A 0.27429(17) 0.83305(13) 1.22065(10) 0.0378(4) Uani d 1 . . H H24A 0.2923 0.7630 1.2356 0.045 Uiso calc 1 . . C C25A 0.25111(18) 1.05551(15) 1.39611(10) 0.0416(4) Uani d 1 . . H H25A 0.2127 1.0025 1.4132 0.050 Uiso calc 1 . . H H25B 0.1987 1.1189 1.4323 0.050 Uiso calc 1 . . C C26A 0.3927(2) 1.01369(18) 1.40607(13) 0.0598(6) Uani d 1 . . H H26A 0.3951 0.9914 1.4616 0.090 Uiso calc 1 . . H H26B 0.4280 1.0687 1.3955 0.090 Uiso calc 1 . . H H26C 0.4467 0.9540 1.3676 0.090 Uiso calc 1 . . C C27A 0.2277(2) 1.18698(14) 1.29172(11) 0.0462(4) Uani d 1 . . H H27A 0.2714 1.1857 1.2339 0.055 Uiso calc 1 . . H H27B 0.2747 1.2113 1.3244 0.055 Uiso calc 1 . . C C28A 0.0859(2) 1.26386(16) 1.30547(14) 0.0628(6) Uani d 1 . . H H28A 0.0433 1.2685 1.3632 0.094 Uiso calc 1 . . H H28B 0.0384 1.2402 1.2735 0.094 Uiso calc 1 . . H H28C 0.0838 1.3328 1.2886 0.094 Uiso calc 1 . . O O1B 0.42123(14) 0.79296(11) 0.65049(9) 0.0658(4) Uani d 1 . . N N1B 0.26820(15) 1.28364(12) 0.97327(9) 0.0488(4) Uani d 1 . . N N2B 0.23083(14) 0.56611(14) 0.27143(10) 0.0600(5) Uani d 1 . . C C1B 0.30762(17) 0.85431(13) 0.65005(10) 0.0375(4) Uani d 1 . . C C2B 0.24167(16) 0.94897(12) 0.70648(9) 0.0327(3) Uani d 1 . . C C3B 0.10331(16) 1.02284(13) 0.70292(10) 0.0362(4) Uani d 1 . . H H3C 0.0900 1.0944 0.7200 0.043 Uiso calc 1 . . H H3D 0.0383 1.0017 0.7414 0.043 Uiso calc 1 . . C C4B 0.07872(17) 1.02354(13) 0.61810(10) 0.0365(4) Uani d 1 . . H H4C -0.0131 1.0720 0.6184 0.044 Uiso calc 1 . . H H4D 0.1398 1.0491 0.5802 0.044 Uiso calc 1 . . C C5B 0.09949(16) 0.91504(12) 0.58903(10) 0.0360(4) Uani d 1 . . H H5C 0.0316 0.8930 0.6235 0.043 Uiso calc 1 . . H H5D 0.0876 0.9173 0.5327 0.043 Uiso calc 1 . . C C6B 0.23526(16) 0.83553(12) 0.59171(9) 0.0330(3) Uani d 1 . . C C7B 0.31577(17) 0.96332(13) 0.75419(10) 0.0357(4) Uani d 1 . . H H7B 0.4006 0.9084 0.7478 0.043 Uiso calc 1 . . C C8B 0.29266(16) 1.04528(13) 0.81319(9) 0.0345(3) Uani d 1 . . C C9B 0.40440(17) 1.05361(14) 0.83090(10) 0.0416(4) Uani d 1 . . H H9B 0.4892 1.0042 0.8054 0.050 Uiso calc 1 . . C C10B 0.39773(17) 1.12977(15) 0.88336(11) 0.0437(4) Uani d 1 . . H H10B 0.4771 1.1321 0.8925 0.052 Uiso calc 1 . . C C11B 0.27463(17) 1.20424(14) 0.92360(10) 0.0384(4) Uani d 1 . . C C12B 0.16133(17) 1.19364(14) 0.90918(10) 0.0409(4) Uani d 1 . . H H12B 0.0764 1.2404 0.9371 0.049 Uiso calc 1 . . C C13B 0.16963(17) 1.11773(14) 0.85588(10) 0.0384(4) Uani d 1 . . H H13B 0.0904 1.1141 0.8476 0.046 Uiso calc 1 . . C C14B 0.38784(19) 1.28425(16) 0.99371(11) 0.0482(5) Uani d 1 . . H H14C 0.3677 1.3542 1.0177 0.058 Uiso calc 1 . . H H14D 0.4567 1.2730 0.9431 0.058 Uiso calc 1 . . C C15B 0.4433(2) 1.20289(19) 1.05204(12) 0.0609(6) Uani d 1 . . H H15D 0.4626 1.1333 1.0293 0.091 Uiso calc 1 . . H H15E 0.3783 1.2161 1.1039 0.091 Uiso calc 1 . . H H15F 0.5249 1.2065 1.0608 0.091 Uiso calc 1 . . C C16B 0.1427(2) 1.37122(16) 1.00799(12) 0.0510(5) Uani d 0.9 B 1 H H16C 0.0769 1.3774 0.9757 0.061 Uiso calc 0.9 B 1 H H16D 0.1579 1.4372 1.0046 0.061 Uiso calc 0.9 B 1 C C17B 0.0884(3) 1.3559(2) 1.09493(13) 0.0711(7) Uani d 0.9 B 1 H H17D 0.0054 1.4153 1.1159 0.107 Uiso calc 0.9 B 1 H H17E 0.1527 1.3511 1.1273 0.107 Uiso calc 0.9 B 1 H H17F 0.0717 1.2913 1.0983 0.107 Uiso calc 0.9 B 1 C C16D 0.1581(14) 1.3071(13) 1.0461(8) 0.0510(5) Uani d 0.1 B 2 H H16G 0.1928 1.2902 1.0959 0.061 Uiso calc 0.1 B 2 H H16H 0.1037 1.2662 1.0430 0.061 Uiso calc 0.1 B 2 C C17D 0.077(2) 1.4230(14) 1.0460(15) 0.0711(7) Uani d 0.1 B 2 H H17J 0.0020 1.4435 1.0932 0.107 Uiso calc 0.1 B 2 H H17K 0.0436 1.4384 0.9962 0.107 Uiso calc 0.1 B 2 H H17L 0.1324 1.4622 1.0486 0.107 Uiso calc 0.1 B 2 C C18B 0.30196(17) 0.74889(13) 0.54236(10) 0.0353(3) Uani d 1 . . H H18B 0.3861 0.7077 0.5529 0.042 Uiso calc 1 . . C C19B 0.27156(16) 0.70540(12) 0.47617(9) 0.0338(3) Uani d 1 . . C C20B 0.14738(16) 0.72720(13) 0.45958(10) 0.0359(4) Uani d 1 . . H H20B 0.0707 0.7750 0.4949 0.043 Uiso calc 1 . . C C21B 0.13293(17) 0.68116(14) 0.39332(10) 0.0404(4) Uani d 1 . . H H21B 0.0467 0.6974 0.3847 0.048 Uiso calc 1 . . C C22B 0.24336(17) 0.61056(13) 0.33824(10) 0.0379(4) Uani d 1 . . C C23B 0.36779(16) 0.58682(13) 0.35566(10) 0.0377(4) Uani d 1 . . H H23B 0.4448 0.5389 0.3206 0.045 Uiso calc 1 . . C C24B 0.37978(17) 0.63171(14) 0.42246(10) 0.0395(4) Uani d 1 . . H H24B 0.4654 0.6121 0.4331 0.047 Uiso calc 1 . . C C25B 0.34634(19) 0.50222(15) 0.20991(11) 0.0467(4) Uani d 1 . . H H25C 0.4163 0.5304 0.2047 0.056 Uiso calc 1 . . H H25D 0.3212 0.5076 0.1570 0.056 Uiso calc 1 . . C C26B 0.4014(2) 0.38889(17) 0.22926(15) 0.0634(6) Uani d 1 . . H H26D 0.4756 0.3496 0.1849 0.095 Uiso calc 1 . . H H26E 0.3321 0.3608 0.2358 0.095 Uiso calc 1 . . H H26F 0.4324 0.3825 0.2797 0.095 Uiso calc 1 . . C C27B 0.0990(2) 0.56322(18) 0.26725(15) 0.0457(5) Uani d 0.75 C 1 H H27C 0.0424 0.5714 0.3225 0.055 Uiso calc 0.75 C 1 H H27D 0.1126 0.4954 0.2423 0.055 Uiso calc 0.75 C 1 C C28B 0.0328(3) 0.6518(2) 0.21651(17) 0.0615(7) Uani d 0.75 C 1 H H28D -0.0538 0.6523 0.2141 0.092 Uiso calc 0.75 C 1 H H28E 0.0883 0.6420 0.1615 0.092 Uiso calc 0.75 C 1 H H28F 0.0212 0.7185 0.2411 0.092 Uiso calc 0.75 C 1 C C27C 0.1149(5) 0.6220(5) 0.2349(4) 0.0457(5) Uani d 0.25 C 2 H H27E 0.1442 0.6180 0.1750 0.055 Uiso calc 0.25 C 2 H H27F 0.0744 0.6966 0.2537 0.055 Uiso calc 0.25 C 2 C C28C 0.0136(5) 0.5719(7) 0.2599(5) 0.0615(7) Uani d 0.25 C 2 H H28G -0.0631 0.6089 0.2364 0.092 Uiso calc 0.25 C 2 H H28H -0.0150 0.5761 0.3192 0.092 Uiso calc 0.25 C 2 H H28I 0.0538 0.4984 0.2403 0.092 Uiso calc 0.25 C 2 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 O1A 0.1207(13) 0.0393(7) 0.0358(7) -0.0335(8) -0.0261(8) 0.0093(6) N1A 0.0916(13) 0.0419(9) 0.0397(8) -0.0389(9) -0.0289(8) 0.0087(7) N2A 0.0502(9) 0.0400(8) 0.0336(7) -0.0203(7) -0.0137(6) 0.0023(6) C1A 0.0511(10) 0.0352(9) 0.0306(8) -0.0173(8) -0.0103(7) 0.0046(7) C2A 0.0393(9) 0.0337(8) 0.0288(7) -0.0147(7) -0.0063(6) 0.0022(6) C3A 0.0476(10) 0.0335(8) 0.0312(8) -0.0104(7) -0.0107(7) 0.0022(6) C4A 0.0415(9) 0.0351(9) 0.0361(8) -0.0098(7) -0.0123(7) 0.0012(7) C5A 0.0443(10) 0.0318(8) 0.0384(9) -0.0111(7) -0.0148(7) 0.0010(7) C6A 0.0364(8) 0.0328(8) 0.0320(8) -0.0133(7) -0.0055(6) 0.0016(6) C7A 0.0428(9) 0.0338(8) 0.0307(8) -0.0151(7) -0.0076(7) 0.0056(6) C8A 0.0386(9) 0.0323(8) 0.0316(8) -0.0139(7) -0.0071(7) 0.0022(6) C9A 0.0593(11) 0.0343(9) 0.0347(8) -0.0203(8) -0.0178(8) 0.0097(7) C10A 0.0678(12) 0.0328(9) 0.0416(9) -0.0255(9) -0.0203(9) 0.0084(7) C11A 0.0480(10) 0.0382(9) 0.0354(8) -0.0234(8) -0.0140(7) 0.0053(7) C12A 0.0494(10) 0.0341(9) 0.0322(8) -0.0142(8) -0.0099(7) 0.0070(7) C13A 0.0489(10) 0.0282(8) 0.0347(8) -0.0118(7) -0.0065(7) 0.0042(6) C14A 0.0535(11) 0.0447(10) 0.0407(9) -0.0269(9) -0.0102(8) -0.0016(8) C15A 0.0551(12) 0.0408(10) 0.0597(12) -0.0259(9) -0.0115(9) 0.0000(9) C16A 0.112(2) 0.0635(15) 0.0445(12) -0.0564(16) -0.0377(14) 0.0195(10) C17A 0.122(4) 0.061(3) 0.082(3) -0.045(3) -0.061(3) 0.027(2) C16C 0.112(2) 0.0635(15) 0.0445(12) -0.0564(16) -0.0377(14) 0.0195(10) C17C 0.122(4) 0.061(3) 0.082(3) -0.045(3) -0.061(3) 0.027(2) C18A 0.0389(9) 0.0336(8) 0.0338(8) -0.0143(7) -0.0078(7) 0.0044(6) C19A 0.0325(8) 0.0356(8) 0.0335(8) -0.0142(7) -0.0082(6) 0.0036(6) C20A 0.0391(9) 0.0370(9) 0.0312(8) -0.0161(7) -0.0112(7) 0.0071(6) C21A 0.0394(9) 0.0335(8) 0.0367(8) -0.0157(7) -0.0122(7) 0.0069(7) C22A 0.0301(8) 0.0381(8) 0.0331(8) -0.0149(7) -0.0075(6) 0.0013(6) C23A 0.0434(9) 0.0407(9) 0.0318(8) -0.0179(8) -0.0124(7) 0.0074(7) C24A 0.0448(9) 0.0347(9) 0.0372(8) -0.0175(7) -0.0128(7) 0.0076(7) C25A 0.0460(10) 0.0468(10) 0.0322(8) -0.0176(8) -0.0091(7) -0.0014(7) C26A 0.0543(12) 0.0718(14) 0.0509(11) -0.0149(11) -0.0233(10) -0.0025(10) C27A 0.0636(12) 0.0458(10) 0.0394(9) -0.0333(10) -0.0092(8) 0.0010(8) C28A 0.0810(16) 0.0404(11) 0.0595(13) -0.0188(11) -0.0102(11) 0.0091(9) O1B 0.0552(9) 0.0543(9) 0.0766(10) 0.0065(7) -0.0376(8) -0.0242(7) N1B 0.0434(9) 0.0561(10) 0.0442(8) -0.0162(8) -0.0067(7) -0.0168(7) N2B 0.0403(9) 0.0738(12) 0.0561(10) -0.0036(8) -0.0193(8) -0.0293(9) C1B 0.0408(9) 0.0348(9) 0.0373(9) -0.0122(7) -0.0133(7) 0.0000(7) C2B 0.0370(8) 0.0324(8) 0.0298(7) -0.0153(7) -0.0063(6) 0.0033(6) C3B 0.0370(9) 0.0374(9) 0.0344(8) -0.0143(7) -0.0080(7) 0.0001(7) C4B 0.0393(9) 0.0339(8) 0.0384(8) -0.0143(7) -0.0131(7) 0.0046(7) C5B 0.0382(9) 0.0336(8) 0.0399(9) -0.0157(7) -0.0125(7) 0.0026(7) C6B 0.0374(9) 0.0333(8) 0.0320(8) -0.0173(7) -0.0090(6) 0.0043(6) C7B 0.0357(9) 0.0369(9) 0.0346(8) -0.0139(7) -0.0081(7) 0.0015(7) C8B 0.0360(8) 0.0408(9) 0.0300(7) -0.0183(7) -0.0078(6) 0.0024(6) C9B 0.0336(9) 0.0484(10) 0.0404(9) -0.0134(8) -0.0065(7) -0.0073(8) C10B 0.0345(9) 0.0553(11) 0.0427(9) -0.0178(8) -0.0085(7) -0.0089(8) C11B 0.0402(9) 0.0460(10) 0.0299(8) -0.0191(8) -0.0047(7) -0.0026(7) C12B 0.0330(9) 0.0504(10) 0.0351(8) -0.0142(8) -0.0013(7) -0.0053(7) C13B 0.0333(8) 0.0511(10) 0.0334(8) -0.0199(8) -0.0053(7) -0.0005(7) C14B 0.0498(11) 0.0594(12) 0.0412(10) -0.0288(10) -0.0056(8) -0.0094(9) C15B 0.0603(13) 0.0842(16) 0.0442(11) -0.0326(12) -0.0140(10) -0.0001(11) C16B 0.0553(13) 0.0479(12) 0.0483(12) -0.0179(11) -0.0105(10) -0.0078(10) C17B 0.0541(15) 0.099(2) 0.0521(14) -0.0255(15) -0.0010(12) -0.0080(14) C16D 0.0553(13) 0.0479(12) 0.0483(12) -0.0179(11) -0.0105(10) -0.0078(10) C17D 0.0541(15) 0.099(2) 0.0521(14) -0.0255(15) -0.0010(12) -0.0080(14) C18B 0.0368(9) 0.0356(8) 0.0355(8) -0.0149(7) -0.0106(7) 0.0021(7) C19B 0.0373(9) 0.0326(8) 0.0335(8) -0.0160(7) -0.0074(7) 0.0025(6) C20B 0.0335(8) 0.0352(8) 0.0374(8) -0.0132(7) -0.0040(7) -0.0020(7) C21B 0.0337(9) 0.0437(10) 0.0442(9) -0.0129(7) -0.0121(7) -0.0037(8) C22B 0.0394(9) 0.0372(9) 0.0378(9) -0.0133(7) -0.0118(7) -0.0028(7) C23B 0.0336(8) 0.0402(9) 0.0372(9) -0.0130(7) -0.0050(7) -0.0044(7) C24B 0.0319(8) 0.0425(9) 0.0435(9) -0.0132(7) -0.0085(7) -0.0048(7) C25B 0.0501(11) 0.0491(11) 0.0373(9) -0.0131(9) -0.0122(8) -0.0058(8) C26B 0.0689(15) 0.0495(12) 0.0705(14) -0.0204(11) -0.0165(12) -0.0035(10) C27B 0.0571(15) 0.0412(13) 0.0423(13) -0.0192(12) -0.0174(11) 0.0010(9) C28B 0.0572(16) 0.0696(19) 0.0577(16) -0.0222(15) -0.0180(13) 0.0109(13) C27C 0.0571(15) 0.0412(13) 0.0423(13) -0.0192(12) -0.0174(11) 0.0010(9) C28C 0.0572(16) 0.0696(19) 0.0577(16) -0.0222(15) -0.0180(13) 0.0109(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C11A N1A C14A 120.08(14) C11A N1A C16A 120.6(3) C14A N1A C16A 118.7(3) C11A N1A C16C 123.3(4) C14A N1A C16C 114.8(4) C22A N2A C27A 122.39(15) C22A N2A C25A 121.68(15) C27A N2A C25A 115.91(14) O1A C1A C2A 120.21(15) O1A C1A C6A 121.00(15) C2A C1A C6A 118.79(14) C7A C2A C1A 115.52(14) C7A C2A C3A 125.88(15) C1A C2A C3A 118.60(14) C2A C3A C4A 112.65(14) C2A C3A H3A 109.1 C4A C3A H3A 109.1 C2A C3A H3B 109.1 C4A C3A H3B 109.1 H3A C3A H3B 107.8 C3A C4A C5A 111.50(15) C3A C4A H4A 109.3 C5A C4A H4A 109.3 C3A C4A H4B 109.3 C5A C4A H4B 109.3 H4A C4A H4B 108.0 C6A C5A C4A 112.30(14) C6A C5A H5A 109.1 C4A C5A H5A 109.1 C6A C5A H5B 109.1 C4A C5A H5B 109.1 H5A C5A H5B 107.9 C18A C6A C1A 115.63(14) C18A C6A C5A 125.12(15) C1A C6A C5A 119.25(15) C2A C7A C8A 133.45(15) C2A C7A H7A 113.3 C8A C7A H7A 113.3 C9A C8A C13A 115.51(15) C9A C8A C7A 116.88(14) C13A C8A C7A 127.61(15) C10A C9A C8A 123.09(15) C10A C9A H9A 118.5 C8A C9A H9A 118.5 C9A C10A C11A 121.06(16) C9A C10A H10A 119.5 C11A C10A H10A 119.5 N1A C11A C10A 121.23(16) N1A C11A C12A 122.61(15) C10A C11A C12A 116.10(15) C13A C12A C11A 122.02(15) C13A C12A H12A 119.0 C11A C12A H12A 119.0 C12A C13A C8A 122.19(16) C12A C13A H13A 118.9 C8A C13A H13A 118.9 N1A C14A C15A 114.16(17) N1A C14A H14A 108.7 C15A C14A H14A 108.7 N1A C14A H14B 108.7 C15A C14A H14B 108.7 H14A C14A H14B 107.6 C14A C15A H15A 109.5 C14A C15A H15B 109.5 H15A C15A H15B 109.5 C14A C15A H15C 109.5 H15A C15A H15C 109.5 H15B C15A H15C 109.5 N1A C16A C17A 115.6(3) N1A C16A H16A 108.4 C17A C16A H16A 108.4 N1A C16A H16B 108.4 C17A C16A H16B 108.4 H16A C16A H16B 107.4 C16A C17A H17A 109.5 C16A C17A H17B 109.5 H17A C17A H17B 109.5 C16A C17A H17C 109.5 H17A C17A H17C 109.5 H17B C17A H17C 109.5 N1A C16C C17C 111.2(3) N1A C16C H16E 109.4 C17C C16C H16E 109.4 N1A C16C H16F 109.4 C17C C16C H16F 109.4 H16E C16C H16F 108.0 C16C C17C H17G 109.5 C16C C17C H17H 109.5 H17G C17C H17H 109.5 C16C C17C H17I 109.5 H17G C17C H17I 109.5 H17H C17C H17I 109.5 C6A C18A C19A 133.04(16) C6A C18A H18A 113.5 C19A C18A H18A 113.5 C24A C19A C20A 115.48(15) C24A C19A C18A 117.13(15) C20A C19A C18A 127.39(15) C21A C20A C19A 122.00(15) C21A C20A H20A 119.0 C19A C20A H20A 119.0 C20A C21A C22A 122.06(15) C20A C21A H21A 119.0 C22A C21A H21A 119.0 N2A C22A C21A 121.85(15) N2A C22A C23A 121.82(15) C21A C22A C23A 116.33(15) C24A C23A C22A 120.94(15) C24A C23A H23A 119.5 C22A C23A H23A 119.5 C23A C24A C19A 123.12(16) C23A C24A H24A 118.4 C19A C24A H24A 118.4 N2A C25A C26A 112.87(15) N2A C25A H25A 109.0 C26A C25A H25A 109.0 N2A C25A H25B 109.0 C26A C25A H25B 109.0 H25A C25A H25B 107.8 C25A C26A H26A 109.5 C25A C26A H26B 109.5 H26A C26A H26B 109.5 C25A C26A H26C 109.5 H26A C26A H26C 109.5 H26B C26A H26C 109.5 N2A C27A C28A 113.37(16) N2A C27A H27A 108.9 C28A C27A H27A 108.9 N2A C27A H27B 108.9 C28A C27A H27B 108.9 H27A C27A H27B 107.7 C27A C28A H28A 109.5 C27A C28A H28B 109.5 H28A C28A H28B 109.5 C27A C28A H28C 109.5 H28A C28A H28C 109.5 H28B C28A H28C 109.5 C11B N1B C14B 120.70(15) C11B N1B C16B 122.57(16) C14B N1B C16B 116.73(16) C11B N1B C16D 112.0(8) C14B N1B C16D 111.3(8) C22B N2B C25B 121.80(15) C22B N2B C27C 119.3(3) C25B N2B C27C 111.2(3) C22B N2B C27B 120.29(16) C25B N2B C27B 116.80(16) O1B C1B C2B 120.44(15) O1B C1B C6B 120.29(16) C2B C1B C6B 119.26(15) C7B C2B C1B 115.72(15) C7B C2B C3B 125.55(15) C1B C2B C3B 118.64(14) C2B C3B C4B 111.79(14) C2B C3B H3C 109.3 C4B C3B H3C 109.3 C2B C3B H3D 109.3 C4B C3B H3D 109.3 H3C C3B H3D 107.9 C5B C4B C3B 111.10(14) C5B C4B H4C 109.4 C3B C4B H4C 109.4 C5B C4B H4D 109.4 C3B C4B H4D 109.4 H4C C4B H4D 108.0 C6B C5B C4B 112.30(14) C6B C5B H5C 109.1 C4B C5B H5C 109.1 C6B C5B H5D 109.1 C4B C5B H5D 109.1 H5C C5B H5D 107.9 C18B C6B C1B 115.64(15) C18B C6B C5B 125.06(15) C1B C6B C5B 119.23(14) C2B C7B C8B 133.28(16) C2B C7B H7B 113.4 C8B C7B H7B 113.4 C9B C8B C13B 115.57(16) C9B C8B C7B 116.98(15) C13B C8B C7B 127.45(15) C10B C9B C8B 123.37(16) C10B C9B H9B 118.3 C8B C9B H9B 118.3 C9B C10B C11B 120.75(17) C9B C10B H10B 119.6 C11B C10B H10B 119.6 N1B C11B C10B 120.68(16) N1B C11B C12B 122.95(16) C10B C11B C12B 116.36(16) C13B C12B C11B 122.15(16) C13B C12B H12B 118.9 C11B C12B H12B 118.9 C12B C13B C8B 121.69(16) C12B C13B H13B 119.2 C8B C13B H13B 119.2 N1B C14B C15B 114.52(17) N1B C14B H14C 108.6 C15B C14B H14C 108.6 N1B C14B H14D 108.6 C15B C14B H14D 108.6 H14C C14B H14D 107.6 C14B C15B H15D 109.5 C14B C15B H15E 109.5 H15D C15B H15E 109.5 C14B C15B H15F 109.5 H15D C15B H15F 109.5 H15E C15B H15F 109.5 N1B C16B C17B 111.71(19) N1B C16B H16C 109.3 C17B C16B H16C 109.3 N1B C16B H16D 109.3 C17B C16B H16D 109.3 H16C C16B H16D 107.9 C16B C17B H17D 109.5 C16B C17B H17E 109.5 H17D C17B H17E 109.5 C16B C17B H17F 109.5 H17D C17B H17F 109.5 H17E C17B H17F 109.5 N1B C16D C17D 105.6(12) N1B C16D H16G 110.6 C17D C16D H16G 110.6 N1B C16D H16H 110.6 C17D C16D H16H 110.6 H16G C16D H16H 108.8 C16D C17D H17J 109.5 C16D C17D H17K 109.5 H17J C17D H17K 109.5 C16D C17D H17L 109.5 H17J C17D H17L 109.5 H17K C17D H17L 109.5 C6B C18B C19B 133.15(16) C6B C18B H18B 113.4 C19B C18B H18B 113.4 C20B C19B C24B 115.67(15) C20B C19B C18B 128.00(15) C24B C19B C18B 116.33(15) C21B C20B C19B 121.94(15) C21B C20B H20B 119.0 C19B C20B H20B 119.0 C20B C21B C22B 121.51(16) C20B C21B H21B 119.2 C22B C21B H21B 119.2 N2B C22B C23B 121.15(15) N2B C22B C21B 122.17(16) C23B C22B C21B 116.68(15) C24B C23B C22B 120.90(16) C24B C23B H23B 119.6 C22B C23B H23B 119.6 C23B C24B C19B 123.22(16) C23B C24B H24B 118.4 C19B C24B H24B 118.4 N2B C25B C26B 113.19(18) N2B C25B H25C 108.9 C26B C25B H25C 108.9 N2B C25B H25D 108.9 C26B C25B H25D 108.9 H25C C25B H25D 107.8 C25B C26B H26D 109.5 C25B C26B H26E 109.5 H26D C26B H26E 109.5 C25B C26B H26F 109.5 H26D C26B H26F 109.5 H26E C26B H26F 109.5 N2B C27B C28B 108.22(17) N2B C27B H27C 110.1 C28B C27B H27C 110.1 N2B C27B H27D 110.1 C28B C27B H27D 110.1 H27C C27B H27D 108.4 C27B C28B H28D 109.5 C27B C28B H28E 109.5 H28D C28B H28E 109.5 C27B C28B H28F 109.5 H28D C28B H28F 109.5 H28E C28B H28F 109.5 N2B C27C C28C 109.3(3) N2B C27C H27E 109.8 C28C C27C H27E 109.8 N2B C27C H27F 109.8 C28C C27C H27F 109.8 H27E C27C H27F 108.3 C27C C28C H28G 109.5 C27C C28C H28H 109.5 H28G C28C H28H 109.5 C27C C28C H28I 109.5 H28G C28C H28I 109.5 H28H C28C H28I 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1A C1A 1.229(2) N1A C11A 1.377(2) N1A C14A 1.452(3) N1A C16A 1.471(3) N1A C16C 1.471(3) N2A C22A 1.379(2) N2A C27A 1.454(2) N2A C25A 1.459(2) C1A C2A 1.493(2) C1A C6A 1.496(2) C2A C7A 1.350(2) C2A C3A 1.508(2) C3A C4A 1.519(2) C3A H3A 0.9900 C3A H3B 0.9900 C4A C5A 1.522(2) C4A H4A 0.9900 C4A H4B 0.9900 C5A C6A 1.507(2) C5A H5A 0.9900 C5A H5B 0.9900 C6A C18A 1.353(2) C7A C8A 1.450(2) C7A H7A 0.9500 C8A C9A 1.405(3) C8A C13A 1.406(2) C9A C10A 1.374(2) C9A H9A 0.9500 C10A C11A 1.408(2) C10A H10A 0.9500 C11A C12A 1.417(3) C12A C13A 1.367(2) C12A H12A 0.9500 C13A H13A 0.9500 C14A C15A 1.516(3) C14A H14A 0.9900 C14A H14B 0.9900 C15A H15A 0.9800 C15A H15B 0.9800 C15A H15C 0.9800 C16A C17A 1.484(3) C16A H16A 0.9900 C16A H16B 0.9900 C17A H17A 0.9800 C17A H17B 0.9800 C17A H17C 0.9800 C16C C17C 1.511(3) C16C H16E 0.9900 C16C H16F 0.9900 C17C H17G 0.9800 C17C H17H 0.9800 C17C H17I 0.9800 C18A C19A 1.452(2) C18A H18A 0.9500 C19A C24A 1.406(2) C19A C20A 1.407(2) C20A C21A 1.376(2) C20A H20A 0.9500 C21A C22A 1.409(2) C21A H21A 0.9500 C22A C23A 1.409(3) C23A C24A 1.376(2) C23A H23A 0.9500 C24A H24A 0.9500 C25A C26A 1.515(3) C25A H25A 0.9900 C25A H25B 0.9900 C26A H26A 0.9800 C26A H26B 0.9800 C26A H26C 0.9800 C27A C28A 1.510(3) C27A H27A 0.9900 C27A H27B 0.9900 C28A H28A 0.9800 C28A H28B 0.9800 C28A H28C 0.9800 O1B C1B 1.234(2) N1B C11B 1.383(2) N1B C14B 1.463(3) N1B C16B 1.477(2) N1B C16D 1.482(3) N2B C22B 1.369(2) N2B C25B 1.464(2) N2B C27C 1.491(3) N2B C27B 1.513(2) C1B C2B 1.492(2) C1B C6B 1.498(2) C2B C7B 1.350(2) C2B C3B 1.511(2) C3B C4B 1.521(2) C3B H3C 0.9900 C3B H3D 0.9900 C4B C5B 1.517(2) C4B H4C 0.9900 C4B H4D 0.9900 C5B C6B 1.510(2) C5B H5C 0.9900 C5B H5D 0.9900 C6B C18B 1.347(2) C7B C8B 1.452(2) C7B H7B 0.9500 C8B C9B 1.399(2) C8B C13B 1.410(2) C9B C10B 1.377(2) C9B H9B 0.9500 C10B C11B 1.408(3) C10B H10B 0.9500 C11B C12B 1.408(3) C12B C13B 1.377(2) C12B H12B 0.9500 C13B H13B 0.9500 C14B C15B 1.511(3) C14B H14C 0.9900 C14B H14D 0.9900 C15B H15D 0.9800 C15B H15E 0.9800 C15B H15F 0.9800 C16B C17B 1.502(2) C16B H16C 0.9900 C16B H16D 0.9900 C17B H17D 0.9800 C17B H17E 0.9800 C17B H17F 0.9800 C16D C17D 1.514(3) C16D H16G 0.9900 C16D H16H 0.9900 C17D H17J 0.9800 C17D H17K 0.9800 C17D H17L 0.9800 C18B C19B 1.456(2) C18B H18B 0.9500 C19B C20B 1.399(2) C19B C24B 1.406(2) C20B C21B 1.382(2) C20B H20B 0.9500 C21B C22B 1.411(2) C21B H21B 0.9500 C22B C23B 1.403(3) C23B C24B 1.369(2) C23B H23B 0.9500 C24B H24B 0.9500 C25B C26B 1.505(3) C25B H25C 0.9900 C25B H25D 0.9900 C26B H26D 0.9800 C26B H26E 0.9800 C26B H26F 0.9800 C27B C28B 1.517(2) C27B H27C 0.9900 C27B H27D 0.9900 C28B H28D 0.9800 C28B H28E 0.9800 C28B H28F 0.9800 C27C C28C 1.525(3) C27C H27E 0.9900 C27C H27F 0.9900 C28C H28G 0.9800 C28C H28H 0.9800 C28C H28I 0.9800 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C25B H25B O1A 1_554 0.99 2.55 3.479(3) 155.5 yes C28B H28B O1A 1_554 0.98 2.57 3.542(4) 170.6 yes C27C H27C O1A 1_554 0.99 2.53 3.505(8) 168.6 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 O1A C1A C2A C7A -10.1(3) C6A C1A C2A C7A 168.95(16) O1A C1A C2A C3A 169.52(18) C6A C1A C2A C3A -11.4(2) C7A C2A C3A C4A 157.03(17) C1A C2A C3A C4A -22.6(2) C2A C3A C4A C5A 55.9(2) C3A C4A C5A C6A -54.6(2) O1A C1A C6A C18A 11.6(3) C2A C1A C6A C18A -167.47(15) O1A C1A C6A C5A -168.42(18) C2A C1A C6A C5A 12.5(2) C4A C5A C6A C18A -159.61(16) C4A C5A C6A C1A 20.4(2) C1A C2A C7A C8A 178.15(17) C3A C2A C7A C8A -1.5(3) C2A C7A C8A C9A -170.74(19) C2A C7A C8A C13A 8.5(3) C13A C8A C9A C10A -1.5(3) C7A C8A C9A C10A 177.77(17) C8A C9A C10A C11A 0.1(3) C14A N1A C11A C10A -13.1(3) C16A N1A C11A C10A 176.3(3) C16C N1A C11A C10A -176.9(4) C14A N1A C11A C12A 164.16(17) C16A N1A C11A C12A -6.5(4) C16C N1A C11A C12A 0.3(4) C9A C10A C11A N1A 178.25(18) C9A C10A C11A C12A 0.8(3) N1A C11A C12A C13A -177.60(18) C10A C11A C12A C13A -0.2(3) C11A C12A C13A C8A -1.3(3) C9A C8A C13A C12A 2.1(3) C7A C8A C13A C12A -177.07(17) C11A N1A C14A C15A 88.9(2) C16A N1A C14A C15A -100.3(3) C16C N1A C14A C15A -106.0(3) C11A N1A C16A C17A -142.8(4) C14A N1A C16A C17A 46.4(6) C16C N1A C16A C17A 100(4) C11A N1A C16C C17C -99.2(6) C14A N1A C16C C17C 96.2(7) C16A N1A C16C C17C -33(4) C1A C6A C18A C19A 179.32(17) C5A C6A C18A C19A -0.7(3) C6A C18A C19A C24A 170.53(18) C6A C18A C19A C20A -10.2(3) C24A C19A C20A C21A -2.7(2) C18A C19A C20A C21A 177.99(16) C19A C20A C21A C22A 1.3(3) C27A N2A C22A C21A -6.2(2) C25A N2A C22A C21A 175.41(15) C27A N2A C22A C23A 173.20(16) C25A N2A C22A C23A -5.2(2) C20A C21A C22A N2A -179.71(15) C20A C21A C22A C23A 0.9(2) N2A C22A C23A C24A 179.04(16) C21A C22A C23A C24A -1.5(2) C22A C23A C24A C19A 0.0(3) C20A C19A C24A C23A 2.1(2) C18A C19A C24A C23A -178.58(16) C22A N2A C25A C26A 90.0(2) C27A N2A C25A C26A -88.5(2) C22A N2A C27A C28A 90.5(2) C25A N2A C27A C28A -91.0(2) O1B C1B C2B C7B 2.3(2) C6B C1B C2B C7B -176.64(15) O1B C1B C2B C3B 179.05(17) C6B C1B C2B C3B 0.2(2) C7B C2B C3B C4B 146.25(16) C1B C2B C3B C4B -30.2(2) C2B C3B C4B C5B 58.33(19) C3B C4B C5B C6B -55.76(19) O1B C1B C6B C18B 0.5(2) C2B C1B C6B C18B 179.44(14) O1B C1B C6B C5B -176.45(17) C2B C1B C6B C5B 2.5(2) C4B C5B C6B C18B -151.37(16) C4B C5B C6B C1B 25.3(2) C1B C2B C7B C8B 176.79(17) C3B C2B C7B C8B 0.3(3) C2B C7B C8B C9B -158.56(18) C2B C7B C8B C13B 22.1(3) C13B C8B C9B C10B -3.0(3) C7B C8B C9B C10B 177.63(17) C8B C9B C10B C11B 0.8(3) C14B N1B C11B C10B -8.2(3) C16B N1B C11B C10B 171.70(17) C16D N1B C11B C10B -142.2(8) C14B N1B C11B C12B 172.86(17) C16B N1B C11B C12B -7.3(3) C16D N1B C11B C12B 38.8(8) C9B C10B C11B N1B -176.91(17) C9B C10B C11B C12B 2.1(3) N1B C11B C12B C13B 176.14(17) C10B C11B C12B C13B -2.9(3) C11B C12B C13B C8B 0.7(3) C9B C8B C13B C12B 2.2(2) C7B C8B C13B C12B -178.47(17) C11B N1B C14B C15B -72.2(2) C16B N1B C14B C15B 107.9(2) C16D N1B C14B C15B 62.2(7) C11B N1B C16B C17B 100.7(2) C14B N1B C16B C17B -79.4(2) C16D N1B C16B C17B 13.4(12) C11B N1B C16D C17D -125.3(13) C14B N1B C16D C17D 96.3(15) C16B N1B C16D C17D -10.5(11) C1B C6B C18B C19B -176.63(16) C5B C6B C18B C19B 0.2(3) C6B C18B C19B C20B -19.7(3) C6B C18B C19B C24B 160.84(18) C24B C19B C20B C21B -1.7(2) C18B C19B C20B C21B 178.90(16) C19B C20B C21B C22B -0.8(3) C25B N2B C22B C23B -7.6(3) C27C N2B C22B C23B -154.2(3) C27B N2B C22B C23B 159.97(17) C25B N2B C22B C21B 173.11(18) C27C N2B C22B C21B 26.5(4) C27B N2B C22B C21B -19.3(3) C20B C21B C22B N2B -178.57(18) C20B C21B C22B C23B 2.1(3) N2B C22B C23B C24B 179.84(18) C21B C22B C23B C24B -0.8(3) C22B C23B C24B C19B -1.8(3) C20B C19B C24B C23B 3.0(3) C18B C19B C24B C23B -177.49(16) C22B N2B C25B C26B 87.2(2) C27C N2B C25B C26B -123.8(3) C27B N2B C25B C26B -80.8(2) C22B N2B C27B C28B 99.5(3) C25B N2B C27B C28B -92.4(2) C27C N2B C27B C28B -1.0(5) C22B N2B C27C C28C -102.5(6) C25B N2B C27C C28C 107.5(6) C27B N2B C27C C28C 0.7(4) _cod_database_fobs_code 2021800