data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 8 _journal_issue 4 _journal_year 2017 _journal_page_first 349 _journal_page_last 357 _audit_creation_method 'APEX3 v2017.3-0' _audit_creation_date 2017-10-09 _shelxl_version_number 2013-4 _publ_requested_journal ; European Journal of Chemistry ; _publ_contact_author_name ; Ilkay Gumus ; _publ_contact_author_address ; Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR 33343, Turkey ; _publ_contact_author_email ; ilkay.gumus@mersin.edu.tr ; _publ_contact_author_fax ; +903243610047 ; _publ_contact_author_phone ; +905385589656 ; _publ_section_title ; Molecular self-assembly in indole-based benzamide derivative: Crystal structure, Hirshfeld surfaces and antimicrobial activity ; _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; data_mo_u_ind_ch3_0ma _chemical_name_common ; N-(1H-indol-7-yl)-2-methylbenzamide ; _chemical_name_systematic ; N-(1H-indol-7-yl)-2-methylbenzamide ; _chemical_formula_moiety 'C16 H14 N2 O' _chemical_formula_sum 'C16 H14 N2 O' _chemical_formula_weight 250.29 _chemical_absolute_configuration ? _chemical_melting_point ? 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' _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. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 29 _space_group_name_H-M_alt 'P c a 21' _space_group_name_Hall 'P 2c -2ac' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' _cell_length_a 8.2877(11) _cell_length_b 7.5482(9) _cell_length_c 20.041(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1253.7(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1894 _cell_measurement_temperature 116(2) _cell_measurement_theta_max 22.887 _cell_measurement_theta_min 3.379 _shelx_estimated_absorpt_T_max 0.992 _shelx_estimated_absorpt_T_min 0.980 _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6172 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0744 before and 0.0693 after correction. The Ratio of minimum to maximum transmission is 0.8280. The \l/2 correction factor is Not present. ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'block' _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1724 _diffrn_reflns_av_unetI/netI 0.1163 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 14634 _diffrn_reflns_point_group_measured_fraction_full 0.961 _diffrn_reflns_point_group_measured_fraction_max 0.934 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.853 _diffrn_reflns_theta_min 3.379 _diffrn_ambient_temperature 116.42 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine focus sealed tube' _diffrn_source_type 'fine focus sealed tube' _diffrn_radiation_monochromator 'flat graphite' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.820 _reflns_Friedel_fraction_full 0.920 _reflns_Friedel_fraction_max 0.869 _reflns_number_gt 1727 _reflns_number_total 2525 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (1, 2016)' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'SAINT V8.38A (1, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.244 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.061 _refine_ls_abs_structure_details ; Flack x determined using 595 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack -0.6(10) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 173 _refine_ls_number_reflns 2525 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1230 _refine_ls_R_factor_gt 0.0666 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.1701P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0988 _refine_ls_wR_factor_ref 0.1115 _refine_special_details ; ? ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.1454(4) 0.6731(4) 0.52295(15) 0.0198(8) Uani 1 1 d . . . . . N1 N 0.3615(5) 0.5192(6) 0.48306(19) 0.0183(10) Uani 1 1 d . . . . . H1 H 0.4627 0.4900 0.4908 0.022 Uiso 1 1 calc R . . . . N2 N 0.4065(5) 0.1431(5) 0.44210(18) 0.0150(9) Uani 1 1 d . . . . . H2 H 0.4588 0.1588 0.4799 0.018 Uiso 1 1 calc R . . . . C1 C 0.2902(6) 0.6303(6) 0.5265(2) 0.0153(11) Uani 1 1 d . . . . . C2 C 0.4001(5) 0.7067(6) 0.5781(2) 0.0135(11) Uani 1 1 d . . . . . C3 C 0.5514(6) 0.7705(6) 0.5595(2) 0.0160(12) Uani 1 1 d . . . . . H3 H 0.5863 0.7562 0.5147 0.019 Uiso 1 1 calc R . . . . C4 C 0.6515(6) 0.8538(6) 0.6045(2) 0.0197(11) Uani 1 1 d . . . . . H4 H 0.7536 0.8979 0.5907 0.024 Uiso 1 1 calc R . . . . C5 C 0.6016(6) 0.8726(6) 0.6701(2) 0.0211(12) Uani 1 1 d . . . . . H5 H 0.6687 0.9308 0.7017 0.025 Uiso 1 1 calc R . . . . C6 C 0.4529(6) 0.8056(6) 0.6893(2) 0.0181(12) Uani 1 1 d . . . . . H6 H 0.4214 0.8162 0.7347 0.022 Uiso 1 1 calc R . . . . C7 C 0.3475(6) 0.7234(6) 0.6447(2) 0.0142(11) Uani 1 1 d . . . . . C8 C 0.1874(6) 0.6521(7) 0.6687(2) 0.0208(12) Uani 1 1 d . . . . . H8A H 0.1863 0.6496 0.7176 0.031 Uiso 1 1 calc GR . . . . H8B H 0.1718 0.5318 0.6515 0.031 Uiso 1 1 calc GR . . . . H8C H 0.1002 0.7287 0.6526 0.031 Uiso 1 1 calc GR . . . . C9 C 0.2855(6) 0.4442(6) 0.4250(2) 0.0164(12) Uani 1 1 d . . . . . C10 C 0.1856(6) 0.5405(6) 0.3831(2) 0.0138(11) Uani 1 1 d . . . . . H10 H 0.1638 0.6612 0.3929 0.017 Uiso 1 1 calc R . . . . C11 C 0.1158(6) 0.4626(6) 0.3263(2) 0.0184(12) Uani 1 1 d . . . . . H11 H 0.0455 0.5305 0.2990 0.022 Uiso 1 1 calc R . . . . C12 C 0.1480(6) 0.2898(7) 0.3099(2) 0.0190(12) Uani 1 1 d . . . . . H12 H 0.1015 0.2388 0.2711 0.023 Uiso 1 1 calc R . . . . C13 C 0.2499(5) 0.1888(6) 0.3509(2) 0.0161(11) Uani 1 1 d . . . . . C14 C 0.3064(6) 0.0114(6) 0.3510(2) 0.0203(12) Uani 1 1 d . . . . . H14 H 0.2823 -0.0762 0.3185 0.024 Uiso 1 1 calc R . . . . C15 C 0.4005(6) -0.0111(7) 0.4056(2) 0.0192(12) Uani 1 1 d . . . . . H15 H 0.4545 -0.1179 0.4170 0.023 Uiso 1 1 calc R . . . . C16 C 0.3163(6) 0.2682(7) 0.4091(2) 0.0159(11) Uani 1 1 d . . . . . 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 O1 0.0149(19) 0.026(2) 0.0188(18) 0.0026(15) 0.0021(15) 0.0013(16) N1 0.009(2) 0.028(3) 0.018(2) -0.0072(19) -0.0026(18) 0.0033(19) N2 0.018(2) 0.017(2) 0.011(2) -0.0021(18) -0.0032(18) 0.0025(19) C1 0.020(3) 0.015(3) 0.011(2) 0.003(2) 0.005(2) -0.004(2) C2 0.013(3) 0.011(3) 0.016(3) 0.003(2) -0.002(2) 0.001(2) C3 0.023(3) 0.014(3) 0.011(2) 0.000(2) 0.001(2) 0.000(2) C4 0.019(3) 0.021(3) 0.019(3) -0.001(2) 0.001(2) -0.005(2) C5 0.029(3) 0.016(3) 0.018(3) 0.000(2) -0.008(2) -0.003(2) C6 0.031(3) 0.012(3) 0.012(3) -0.001(2) 0.004(2) 0.004(2) C7 0.020(3) 0.007(2) 0.015(3) -0.002(2) -0.002(2) 0.002(2) C8 0.023(3) 0.021(3) 0.018(3) 0.000(2) 0.003(2) -0.002(2) C9 0.012(3) 0.023(3) 0.013(3) -0.003(2) 0.003(2) -0.002(2) C10 0.014(3) 0.013(3) 0.014(2) 0.002(2) 0.003(2) 0.000(2) C11 0.013(3) 0.025(3) 0.017(3) 0.001(2) 0.002(2) 0.000(2) C12 0.018(3) 0.027(3) 0.011(2) 0.000(2) 0.000(2) -0.006(2) C13 0.015(3) 0.023(3) 0.010(2) -0.003(2) 0.002(2) -0.007(2) C14 0.023(3) 0.025(3) 0.013(2) -0.006(2) -0.003(2) -0.005(2) C15 0.027(3) 0.014(3) 0.017(3) -0.002(2) 0.003(2) 0.001(2) C16 0.012(3) 0.019(3) 0.017(2) 0.000(2) 0.006(2) -0.005(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.245(5) . ? N1 H1 0.8800 . ? N1 C1 1.346(6) . ? N1 C9 1.439(6) . ? N2 H2 0.8800 . ? N2 C15 1.376(6) . ? N2 C16 1.373(6) . ? C1 C2 1.495(6) . ? C2 C3 1.394(6) . ? C2 C7 1.410(6) . ? C3 H3 0.9500 . ? C3 C4 1.377(7) . ? C4 H4 0.9500 . ? C4 C5 1.386(7) . ? C5 H5 0.9500 . ? C5 C6 1.386(7) . ? C6 H6 0.9500 . ? C6 C7 1.395(6) . ? C7 C8 1.510(7) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.385(6) . ? C9 C16 1.390(7) . ? C10 H10 0.9500 . ? C10 C11 1.405(6) . ? C11 H11 0.9500 . ? C11 C12 1.371(6) . ? C12 H12 0.9500 . ? C12 C13 1.404(6) . ? C13 C14 1.418(6) . ? C13 C16 1.422(6) . ? C14 H14 0.9500 . ? C14 C15 1.354(6) . ? C15 H15 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 H1 117.4 . . ? C1 N1 C9 125.1(4) . . ? C9 N1 H1 117.4 . . ? C15 N2 H2 126.1 . . ? C16 N2 H2 126.1 . . ? C16 N2 C15 107.8(4) . . ? O1 C1 N1 123.3(4) . . ? O1 C1 C2 121.8(4) . . ? N1 C1 C2 114.9(4) . . ? C3 C2 C1 119.7(4) . . ? C3 C2 C7 120.1(4) . . ? C7 C2 C1 120.1(4) . . ? C2 C3 H3 119.2 . . ? C4 C3 C2 121.6(4) . . ? C4 C3 H3 119.2 . . ? C3 C4 H4 120.4 . . ? C3 C4 C5 119.2(5) . . ? C5 C4 H4 120.4 . . ? C4 C5 H5 120.3 . . ? C4 C5 C6 119.4(5) . . ? C6 C5 H5 120.3 . . ? C5 C6 H6 118.6 . . ? C5 C6 C7 122.8(4) . . ? C7 C6 H6 118.6 . . ? C2 C7 C8 122.8(4) . . ? C6 C7 C2 116.9(4) . . ? C6 C7 C8 120.3(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 N1 123.1(4) . . ? C10 C9 C16 118.2(4) . . ? C16 C9 N1 118.7(4) . . ? C9 C10 H10 119.4 . . ? C9 C10 C11 121.2(4) . . ? C11 C10 H10 119.4 . . ? C10 C11 H11 119.6 . . ? C12 C11 C10 120.8(4) . . ? C12 C11 H11 119.6 . . ? C11 C12 H12 120.2 . . ? C11 C12 C13 119.6(4) . . ? C13 C12 H12 120.2 . . ? C12 C13 C14 135.4(4) . . ? C12 C13 C16 119.0(4) . . ? C14 C13 C16 105.6(4) . . ? C13 C14 H14 126.0 . . ? C15 C14 C13 108.0(4) . . ? C15 C14 H14 126.0 . . ? N2 C15 H15 124.9 . . ? C14 C15 N2 110.1(4) . . ? C14 C15 H15 124.9 . . ? N2 C16 C9 130.3(4) . . ? N2 C16 C13 108.4(4) . . ? C9 C16 C13 121.3(4) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 -132.7(5) . . . . ? O1 C1 C2 C7 43.6(7) . . . . ? N1 C1 C2 C3 44.6(6) . . . . ? N1 C1 C2 C7 -139.0(4) . . . . ? N1 C9 C10 C11 179.0(4) . . . . ? N1 C9 C16 N2 3.1(7) . . . . ? N1 C9 C16 C13 -177.4(4) . . . . ? C1 N1 C9 C10 41.7(7) . . . . ? C1 N1 C9 C16 -139.9(5) . . . . ? C1 C2 C3 C4 175.1(4) . . . . ? C1 C2 C7 C6 -176.2(4) . . . . ? C1 C2 C7 C8 5.6(7) . . . . ? C2 C3 C4 C5 0.9(7) . . . . ? C3 C2 C7 C6 0.2(7) . . . . ? C3 C2 C7 C8 -178.0(4) . . . . ? C3 C4 C5 C6 0.7(7) . . . . ? C4 C5 C6 C7 -1.8(7) . . . . ? C5 C6 C7 C2 1.4(7) . . . . ? C5 C6 C7 C8 179.7(4) . . . . ? C7 C2 C3 C4 -1.3(7) . . . . ? C9 N1 C1 O1 4.2(7) . . . . ? C9 N1 C1 C2 -173.1(4) . . . . ? C9 C10 C11 C12 -1.6(7) . . . . ? C10 C9 C16 N2 -178.4(5) . . . . ? C10 C9 C16 C13 1.1(6) . . . . ? C10 C11 C12 C13 0.9(7) . . . . ? C11 C12 C13 C14 178.4(5) . . . . ? C11 C12 C13 C16 0.7(7) . . . . ? C12 C13 C14 C15 -178.2(5) . . . . ? C12 C13 C16 N2 177.9(4) . . . . ? C12 C13 C16 C9 -1.7(6) . . . . ? C13 C14 C15 N2 1.0(6) . . . . ? C14 C13 C16 N2 -0.4(5) . . . . ? C14 C13 C16 C9 180.0(4) . . . . ? C15 N2 C16 C9 -179.4(5) . . . . ? C15 N2 C16 C13 1.0(5) . . . . ? C16 N2 C15 C14 -1.2(5) . . . . ? C16 C9 C10 C11 0.5(7) . . . . ? C16 C13 C14 C15 -0.3(5) . . . . ? _shelx_res_file ; TITL mo_U_ind_CH3_0ma_a.res in Pca2(1) CELL 0.71073 8.2877 7.5482 20.041 90 90 90 ZERR 4 0.0011 0.0009 0.002 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,+Y,0.5+Z SYMM 0.5+X,-Y,+Z SFAC C H N O UNIT 64 56 8 4 L.S. 20 PLAN -3 0 0 SIZE 0.09 0.13 0.24 TEMP -156.73 LIST 6 HTAB BOND $H CONF fmap 2 acta WGHT 0.038100 0.170100 FVAR 1.03396 O1 4 0.145379 0.673097 0.522951 11.00000 0.01489 0.02567 = 0.01882 0.00261 0.00209 0.00132 N1 3 0.361545 0.519154 0.483061 11.00000 0.00921 0.02765 = 0.01796 -0.00717 -0.00258 0.00331 AFIX 43 H1 2 0.462652 0.490019 0.490774 11.00000 -1.20000 AFIX 0 N2 3 0.406480 0.143090 0.442097 11.00000 0.01784 0.01666 = 0.01057 -0.00210 -0.00322 0.00246 AFIX 43 H2 2 0.458780 0.158759 0.479853 11.00000 -1.20000 AFIX 0 C1 1 0.290167 0.630331 0.526470 11.00000 0.01998 0.01536 = 0.01067 0.00302 0.00454 -0.00413 C2 1 0.400133 0.706722 0.578139 11.00000 0.01328 0.01145 = 0.01578 0.00279 -0.00203 0.00057 C3 1 0.551415 0.770538 0.559504 11.00000 0.02300 0.01407 = 0.01106 -0.00001 0.00096 0.00000 AFIX 43 H3 2 0.586319 0.756221 0.514675 11.00000 -1.20000 AFIX 0 C4 1 0.651495 0.853836 0.604510 11.00000 0.01850 0.02103 = 0.01942 -0.00095 0.00138 -0.00538 AFIX 43 H4 2 0.753554 0.897935 0.590732 11.00000 -1.20000 AFIX 0 C5 1 0.601595 0.872571 0.670118 11.00000 0.02948 0.01606 = 0.01761 0.00010 -0.00837 -0.00315 AFIX 43 H5 2 0.668683 0.930778 0.701688 11.00000 -1.20000 AFIX 0 C6 1 0.452889 0.805609 0.689272 11.00000 0.03056 0.01211 = 0.01173 -0.00080 0.00383 0.00368 AFIX 43 H6 2 0.421432 0.816187 0.734680 11.00000 -1.20000 AFIX 0 C7 1 0.347497 0.723387 0.644739 11.00000 0.02044 0.00658 = 0.01547 -0.00190 -0.00236 0.00214 C8 1 0.187386 0.652129 0.668732 11.00000 0.02349 0.02078 = 0.01816 0.00009 0.00323 -0.00177 AFIX 137 H8A 2 0.186281 0.649633 0.717620 11.00000 -1.50000 H8B 2 0.171829 0.531834 0.651497 11.00000 -1.50000 H8C 2 0.100163 0.728683 0.652645 11.00000 -1.50000 AFIX 0 C9 1 0.285462 0.444164 0.425002 11.00000 0.01236 0.02331 = 0.01338 -0.00274 0.00288 -0.00204 C10 1 0.185555 0.540452 0.383103 11.00000 0.01411 0.01331 = 0.01387 0.00217 0.00291 -0.00014 AFIX 43 H10 2 0.163822 0.661242 0.392930 11.00000 -1.20000 AFIX 0 C11 1 0.115784 0.462596 0.326317 11.00000 0.01319 0.02513 = 0.01673 0.00081 0.00248 0.00039 AFIX 43 H11 2 0.045505 0.530481 0.298956 11.00000 -1.20000 AFIX 0 C12 1 0.147958 0.289806 0.309940 11.00000 0.01832 0.02727 = 0.01145 -0.00024 0.00026 -0.00571 AFIX 43 H12 2 0.101520 0.238772 0.271097 11.00000 -1.20000 AFIX 0 C13 1 0.249930 0.188787 0.350920 11.00000 0.01538 0.02270 = 0.01010 -0.00297 0.00245 -0.00734 C14 1 0.306373 0.011420 0.351002 11.00000 0.02338 0.02470 = 0.01274 -0.00594 -0.00283 -0.00487 AFIX 43 H14 2 0.282347 -0.076235 0.318470 11.00000 -1.20000 AFIX 0 C15 1 0.400481 -0.011109 0.405555 11.00000 0.02698 0.01391 = 0.01670 -0.00164 0.00277 0.00053 AFIX 43 H15 2 0.454538 -0.117884 0.416957 11.00000 -1.20000 AFIX 0 C16 1 0.316309 0.268163 0.409148 11.00000 0.01244 0.01860 = 0.01654 -0.00006 0.00603 -0.00461 HKLF 4 REM mo_U_ind_CH3_0ma_a.res in Pca2(1) REM R1 = 0.0666 for 1727 Fo > 4sig(Fo) and 0.1230 for all 2525 data REM 173 parameters refined using 1 restraints END WGHT 0.0381 0.1701 REM Instructions for potential hydrogen bonds EQIV $1 x+1/2, -y+1, z HTAB N1 O1_$1 HTAB N2 O1_$1 REM Highest difference peak 0.244, deepest hole -0.260, 1-sigma level 0.061 Q1 1 0.2565 0.2749 0.1696 11.00000 0.05 0.24 Q2 1 0.4683 0.4328 0.1703 11.00000 0.05 0.24 Q3 1 0.2872 0.4234 0.0211 11.00000 0.05 0.23 ; _shelx_res_checksum 16989 _shelx_hkl_file ; 0 2 0 1810.72 45.70 0 -2 0 1812.82 45.90 0 -2 0 1797.02 46.00 0 -3 0 250.57 28.00 0 -3 0 225.68 27.70 0 3 0 263.07 28.80 0 4 0 840.72 48.20 0 4 0 867.11 47.50 0 -4 0 901.91 51.19 0 -4 0 851.61 51.19 0 5 0 365.96 43.40 0 -5 0 343.67 41.30 0 5 0 451.05 45.90 0 -5 0 383.26 49.00 0 6 0 1222.58 72.09 0 -6 0 1075.19 90.99 0 -6 0 1211.08 82.89 0 6 0 1067.99 72.49 0 -7 0 562.44 79.89 0 -7 0 573.44 77.29 0 7 0 604.34 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