# Electronic Supplementary Material (ESI) for RSC Advances. # This journal is © The Royal Society of Chemistry 2019 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_KurkMa1901 _audit_block_doi 10.5517/ccdc.csd.cc22f5yn _database_code_depnum_ccdc_archive 'CCDC 1919301' loop_ _audit_author_name _audit_author_address 'Victor Rybakov' ;Chemistry Department Moscow State University Russia ; _audit_update_record ; 2019-05-28 deposited with the CCDC. 2019-11-18 downloaded from the CCDC. ; _chemical_name_systematic (E)-5-((4-bromophenyl)((difluoroboranyl)amino)methylene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one _chemical_name_common ? _chemical_melting_point_gt 501 _chemical_melting_point_lt 503 _chemical_formula_moiety 'C12 H11 B Br F2 N3 O' _chemical_formula_sum 'C12 H11 B Br F2 N3 O' _chemical_formula_weight 341.96 _exptl_crystal_description prism _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.731 _exptl_crystal_preparation CH~~3CN _cell_length_a 4.8377(6) _cell_length_b 9.7590(13) _cell_length_c 14.1241(19) _cell_angle_alpha 82.194(11) _cell_angle_beta 85.642(10) _cell_angle_gamma 84.183(10) _cell_volume 655.92(15) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x+, y+, z+' '-x+, -y+, -z+' _diffrn_ambient_temperature 295(2) _refine_ls_R_factor_all 0.2383 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1490 _refine_ls_wR_factor_gt 0.1056 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 BR44 Br 1.5193(2) 0.29400(9) 0.92317(7) 0.0743(4) Uani 1 1 d . . . . . O1 O 0.2543(9) 0.8310(5) 0.5611(3) 0.0553(14) Uani 1 1 d . . . . . B2 B 0.418(2) 0.7167(10) 0.5192(7) 0.054(2) Uani 1 1 d . . . . . F21 F 0.2426(8) 0.6267(4) 0.4965(3) 0.0694(13) Uani 1 1 d . . . . . F22 F 0.5615(9) 0.7713(5) 0.4358(3) 0.0772(13) Uani 1 1 d . . . . . N3 N 0.6337(12) 0.6393(6) 0.5887(4) 0.0530(16) Uani 1 1 d . . . . . H3 H 0.7476 0.5759 0.5667 0.064 Uiso 1 1 calc R U . . . C4 C 0.6615(14) 0.6602(7) 0.6785(6) 0.0464(18) Uani 1 1 d . . . . . C4A C 0.4804(14) 0.7663(7) 0.7107(5) 0.0403(17) Uani 1 1 d . . . . . N5 N 0.4378(12) 0.8158(6) 0.8013(4) 0.0515(16) Uani 1 1 d . . . . . C6 C 0.2326(15) 0.9128(6) 0.7932(5) 0.0428(18) Uani 1 1 d . . . . . C61 C 0.0942(16) 0.9856(8) 0.8719(5) 0.072(2) Uani 1 1 d . . . . . H61A H -0.0507 1.0524 0.8472 0.108 Uiso 1 1 calc R U . . . H61B H 0.0153 0.9193 0.9203 0.108 Uiso 1 1 calc R U . . . H61C H 0.2284 1.0322 0.8992 0.108 Uiso 1 1 calc R U . . . N7 N 0.1341(11) 0.9354(5) 0.7011(4) 0.0415(14) Uani 1 1 d . . . . . C71 C -0.0848(14) 1.0373(7) 0.6631(5) 0.058(2) Uani 1 1 d . . . . . H71A H -0.1632 1.0907 0.7125 0.087 Uiso 1 1 calc R U . . . H71B H -0.0076 1.0980 0.6107 0.087 Uiso 1 1 calc R U . . . H71C H -0.2276 0.9902 0.6410 0.087 Uiso 1 1 calc R U . . . C7A C 0.2898(14) 0.8421(7) 0.6508(5) 0.0386(17) Uani 1 1 d . . . . . C41 C 0.8735(13) 0.5724(7) 0.7353(5) 0.0390(17) Uani 1 1 d . . . . . C42 C 0.9277(14) 0.6046(7) 0.8241(5) 0.0486(19) Uani 1 1 d . . . . . H42 H 0.8287 0.6808 0.8477 0.058 Uiso 1 1 calc R U . . . C43 C 1.1269(15) 0.5251(7) 0.8786(5) 0.052(2) Uani 1 1 d . . . . . H43 H 1.1683 0.5497 0.9369 0.062 Uiso 1 1 calc R U . . . C44 C 1.2610(14) 0.4098(8) 0.8447(6) 0.051(2) Uani 1 1 d . . . . . C45 C 1.2123(15) 0.3735(8) 0.7586(6) 0.057(2) Uani 1 1 d . . . . . H45 H 1.3080 0.2954 0.7365 0.069 Uiso 1 1 calc R U . . . C46 C 1.0178(15) 0.4552(8) 0.7050(5) 0.058(2) Uani 1 1 d . . . . . H46 H 0.9820 0.4306 0.6460 0.070 Uiso 1 1 calc R U . . . 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 BR44 0.0763(7) 0.0594(6) 0.0865(7) 0.0015(4) -0.0334(5) 0.0030(4) O1 0.064(4) 0.051(3) 0.050(3) -0.017(3) -0.009(3) 0.015(3) B2 0.048(6) 0.057(6) 0.057(7) -0.012(5) -0.014(5) 0.009(5) F21 0.065(3) 0.063(3) 0.085(3) -0.031(2) -0.022(2) 0.013(2) F22 0.077(3) 0.087(3) 0.056(3) 0.007(2) 0.010(2) 0.016(3) N3 0.061(4) 0.050(4) 0.049(4) -0.020(3) -0.001(3) 0.010(3) C4 0.038(5) 0.034(4) 0.067(6) -0.005(4) 0.005(4) -0.007(4) C4A 0.044(5) 0.028(4) 0.048(5) -0.005(4) -0.005(4) 0.002(3) N5 0.071(5) 0.039(4) 0.046(4) -0.017(3) -0.007(3) 0.005(3) C6 0.057(5) 0.020(4) 0.052(5) -0.016(3) 0.003(4) -0.001(4) C61 0.085(6) 0.062(5) 0.070(6) -0.022(5) -0.004(5) 0.012(5) N7 0.037(4) 0.035(3) 0.051(4) -0.008(3) 0.006(3) 0.004(3) C71 0.055(5) 0.044(4) 0.074(5) -0.013(4) -0.015(4) 0.019(4) C7A 0.043(5) 0.031(4) 0.043(5) -0.007(4) 0.008(4) -0.014(3) C41 0.027(4) 0.039(4) 0.053(5) -0.012(4) 0.005(4) -0.008(3) C42 0.051(5) 0.036(4) 0.060(5) -0.013(4) 0.000(4) -0.007(4) C43 0.071(6) 0.038(4) 0.049(5) -0.010(4) -0.009(4) -0.008(4) C44 0.040(5) 0.057(5) 0.061(5) -0.016(4) -0.012(4) -0.004(4) C45 0.051(5) 0.047(5) 0.072(6) -0.003(4) 0.000(5) -0.004(4) C46 0.060(5) 0.062(5) 0.055(5) -0.020(4) -0.010(4) 0.009(4) 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 BR44 C44 1.911(7) . ? O1 C7A 1.311(7) . ? O1 B2 1.468(10) . ? B2 F21 1.365(10) . ? B2 F22 1.389(10) . ? B2 N3 1.555(10) . ? N3 C4 1.331(8) . ? N3 H3 0.8600 . ? C4 C4A 1.389(9) . ? C4 C41 1.479(9) . ? C4A C7A 1.387(8) . ? C4A N5 1.421(8) . ? N5 C6 1.300(7) . ? C6 N7 1.400(8) . ? C6 C61 1.482(9) . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9600 . ? N7 C7A 1.362(8) . ? N7 C71 1.458(7) . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C41 C46 1.380(9) . ? C41 C42 1.384(8) . ? C42 C43 1.385(9) . ? C42 H42 0.9300 . ? C43 C44 1.366(9) . ? C43 H43 0.9300 . ? C44 C45 1.355(9) . ? C45 C46 1.374(9) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? 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 C7A O1 B2 117.2(6) . . ? F21 B2 F22 108.8(7) . . ? F21 B2 O1 109.2(7) . . ? F22 B2 O1 108.6(7) . . ? F21 B2 N3 110.3(7) . . ? F22 B2 N3 108.4(7) . . ? O1 B2 N3 111.4(7) . . ? C4 N3 B2 127.2(6) . . ? C4 N3 H3 116.4 . . ? B2 N3 H3 116.4 . . ? N3 C4 C4A 114.9(6) . . ? N3 C4 C41 119.6(7) . . ? C4A C4 C41 125.6(7) . . ? C7A C4A C4 120.5(7) . . ? C7A C4A N5 107.7(6) . . ? C4 C4A N5 131.8(6) . . ? C6 N5 C4A 106.0(5) . . ? N5 C6 N7 112.4(6) . . ? N5 C6 C61 125.8(7) . . ? N7 C6 C61 121.5(6) . . ? C6 C61 H61A 109.5 . . ? C6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C7A N7 C6 105.7(5) . . ? C7A N7 C71 125.4(6) . . ? C6 N7 C71 129.0(6) . . ? N7 C71 H71A 109.5 . . ? N7 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? N7 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? O1 C7A N7 123.3(6) . . ? O1 C7A C4A 128.5(7) . . ? N7 C7A C4A 108.2(6) . . ? C46 C41 C42 117.3(6) . . ? C46 C41 C4 122.8(7) . . ? C42 C41 C4 119.8(7) . . ? C41 C42 C43 121.2(7) . . ? C41 C42 H42 119.4 . . ? C43 C42 H42 119.4 . . ? C44 C43 C42 118.5(7) . . ? C44 C43 H43 120.7 . . ? C42 C43 H43 120.7 . . ? C45 C44 C43 122.3(7) . . ? C45 C44 BR44 119.1(6) . . ? C43 C44 BR44 118.6(6) . . ? C44 C45 C46 118.2(7) . . ? C44 C45 H45 120.9 . . ? C46 C45 H45 120.9 . . ? C45 C46 C41 122.4(7) . . ? C45 C46 H46 118.8 . . ? C41 C46 H46 118.8 . . ? 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 C7A O1 B2 F21 115.3(7) . . . . ? C7A O1 B2 F22 -126.1(6) . . . . ? C7A O1 B2 N3 -6.8(10) . . . . ? F21 B2 N3 C4 -115.9(8) . . . . ? F22 B2 N3 C4 125.0(8) . . . . ? O1 B2 N3 C4 5.6(12) . . . . ? B2 N3 C4 C4A -2.0(11) . . . . ? B2 N3 C4 C41 177.8(7) . . . . ? N3 C4 C4A C7A -0.3(9) . . . . ? C41 C4 C4A C7A 179.9(6) . . . . ? N3 C4 C4A N5 177.1(7) . . . . ? C41 C4 C4A N5 -2.7(12) . . . . ? C7A C4A N5 C6 0.7(7) . . . . ? C4 C4A N5 C6 -176.9(7) . . . . ? C4A N5 C6 N7 -1.2(7) . . . . ? C4A N5 C6 C61 173.5(7) . . . . ? N5 C6 N7 C7A 1.3(7) . . . . ? C61 C6 N7 C7A -173.7(6) . . . . ? N5 C6 N7 C71 -177.7(6) . . . . ? C61 C6 N7 C71 7.3(10) . . . . ? B2 O1 C7A N7 -174.0(7) . . . . ? B2 O1 C7A C4A 5.8(10) . . . . ? C6 N7 C7A O1 179.1(6) . . . . ? C71 N7 C7A O1 -1.9(10) . . . . ? C6 N7 C7A C4A -0.8(7) . . . . ? C71 N7 C7A C4A 178.3(6) . . . . ? C4 C4A C7A O1 -1.8(11) . . . . ? N5 C4A C7A O1 -179.8(6) . . . . ? C4 C4A C7A N7 178.0(6) . . . . ? N5 C4A C7A N7 0.1(7) . . . . ? N3 C4 C41 C46 -10.1(10) . . . . ? C4A C4 C41 C46 169.7(7) . . . . ? N3 C4 C41 C42 171.9(6) . . . . ? C4A C4 C41 C42 -8.3(10) . . . . ? C46 C41 C42 C43 2.5(10) . . . . ? C4 C41 C42 C43 -179.4(6) . . . . ? C41 C42 C43 C44 -3.0(10) . . . . ? C42 C43 C44 C45 2.2(11) . . . . ? C42 C43 C44 BR44 -176.3(5) . . . . ? C43 C44 C45 C46 -1.0(11) . . . . ? BR44 C44 C45 C46 177.5(5) . . . . ? C44 C45 C46 C41 0.5(11) . . . . ? C42 C41 C46 C45 -1.2(10) . . . . ? C4 C41 C46 C45 -179.3(6) . . . . ? ########################################################################### _audit_creation_method SHELXL-2015/1 _shelx_SHELXL_version_number 2015/1 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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. ; _cell_measurement_reflns_used 29448 _cell_measurement_theta_min 2.115 _cell_measurement_theta_max 28.712 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 340 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 3.155 _shelx_estimated_absorpt_T_min 0.571 _shelx_estimated_absorpt_T_max 0.571 _exptl_absorpt_correction_type refdelf _exptl_absorpt_factor_muR 0.315 _exptl_absorpt_process_details ; Walker, N. & Stuart, D. (1983) Acta. Cryst. A39, 158-166 ; _exptl_absorpt_correction_T_min 0.6812 _exptl_absorpt_correction_T_max 0.7294 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'LFF Sealed Tube' _diffrn_detector 'Hybride pixel array detector' _diffrn_detector_type 'DECTRIS Pilatus--100K' _diffrn_detector_area_resol_mean 5.81 _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_source_power 2.000 _diffrn_source 'SEIFERT Iso--Debyeflex 3003' _diffrn_measurement_device 'Four cyrcle diffractometer' _diffrn_measurement_device_type STADI--VARY _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_monochromator 'Plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_measurement_method 'Rotation method' _diffrn_measurement_details ; 99 runs, 1524 frames, detector distance = 42 mm ; _diffrn_reflns_number 3318 _diffrn_reflns_av_unetI/netI 0.2450 _diffrn_reflns_av_R_equivalents 0.0513 # before absorption correction _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.115 _diffrn_reflns_theta_max 28.712 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_point_group_measured_fraction_full 0.994 _reflns_number_total 3318 _reflns_number_gt 871 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection 'X--AREA (STOE & CIE, 2015)' _computing_cell_refinement 'X--AREA (STOE & CIE, 2015)' _computing_data_reduction 'X--AREA (STOE & CIE, 2015)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2015/1 (Sheldrick, 2015)' _computing_molecular_graphics 'Ortep--3 (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 3318 _refine_ls_number_parameters 181 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_ref 0.756 _refine_ls_restrained_S_all 0.756 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _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. ; _refine_diff_density_max 0.351 _refine_diff_density_min -0.436 _refine_diff_density_rms 0.093 _shelx_res_file ; TITL kurkma1901 in P-1 KurkMa1901.res created by SHELXL-2015/1 at 14:53:37 on 27-Apr-2019 CELL 0.71073 4.8377 9.7590 14.1241 82.194 85.642 84.183 ZERR 2.000 0.0006 0.0013 0.0019 0.011 0.010 0.010 LATT 1 SFAC C H B N O F BR UNIT 24 22 2 6 2 4 2 TEMP 22 SIZE 0.2 0.2 0.2 L.S. 5 FMAP 2 PLAN 5 BOND $H EQIV $1 -x+1, -y+1, -z+1 HTAB N3 F21_$1 EQIV $2 -x+1, -y+2, -z+1 HTAB C71 F22_$2 EQIV $3 -x+2, -y+1, -z+1 HTAB C45 F22_$3 ACTA CONF WGHT 0.055500 FVAR 0.99456 BR44 7 1.519312 0.294000 0.923170 11.00000 0.07629 0.05937 = 0.08651 0.00155 -0.03343 0.00297 O1 5 0.254322 0.831036 0.561133 11.00000 0.06421 0.05109 = 0.05008 -0.01715 -0.00886 0.01475 B2 3 0.418118 0.716679 0.519156 11.00000 0.04842 0.05746 = 0.05712 -0.01166 -0.01445 0.00897 F21 6 0.242607 0.626738 0.496484 11.00000 0.06519 0.06293 = 0.08512 -0.03129 -0.02223 0.01279 F22 6 0.561536 0.771278 0.435844 11.00000 0.07668 0.08750 = 0.05590 0.00666 0.00966 0.01573 N3 4 0.633721 0.639271 0.588716 11.00000 0.06074 0.04996 = 0.04854 -0.02019 -0.00090 0.00991 AFIX 43 H3 2 0.747629 0.575925 0.566705 11.00000 -1.20000 AFIX 0 C4 1 0.661467 0.660198 0.678518 11.00000 0.03792 0.03351 = 0.06679 -0.00485 0.00487 -0.00694 C4A 1 0.480406 0.766283 0.710689 11.00000 0.04447 0.02773 = 0.04813 -0.00530 -0.00532 0.00219 N5 4 0.437767 0.815772 0.801260 11.00000 0.07144 0.03916 = 0.04559 -0.01691 -0.00735 0.00503 C6 1 0.232649 0.912753 0.793168 11.00000 0.05748 0.02014 = 0.05235 -0.01596 0.00337 -0.00057 C61 1 0.094222 0.985578 0.871915 11.00000 0.08464 0.06155 = 0.06965 -0.02220 -0.00397 0.01163 AFIX 33 H61A 2 -0.050716 1.052444 0.847232 11.00000 -1.50000 H61B 2 0.015346 0.919315 0.920328 11.00000 -1.50000 H61C 2 0.228353 1.032156 0.899203 11.00000 -1.50000 AFIX 0 N7 4 0.134055 0.935376 0.701145 11.00000 0.03670 0.03489 = 0.05100 -0.00845 0.00561 0.00378 C71 1 -0.084767 1.037253 0.663097 11.00000 0.05467 0.04378 = 0.07418 -0.01289 -0.01466 0.01855 AFIX 33 H71A 2 -0.163226 1.090691 0.712510 11.00000 -1.50000 H71B 2 -0.007586 1.097968 0.610717 11.00000 -1.50000 H71C 2 -0.227566 0.990177 0.641011 11.00000 -1.50000 AFIX 0 C7A 1 0.289765 0.842125 0.650815 11.00000 0.04261 0.03132 = 0.04291 -0.00681 0.00840 -0.01444 C41 1 0.873498 0.572435 0.735279 11.00000 0.02736 0.03874 = 0.05260 -0.01229 0.00473 -0.00846 C42 1 0.927718 0.604563 0.824133 11.00000 0.05086 0.03644 = 0.06040 -0.01276 0.00026 -0.00673 AFIX 43 H42 2 0.828741 0.680821 0.847714 11.00000 -1.20000 AFIX 0 C43 1 1.126861 0.525110 0.878564 11.00000 0.07108 0.03797 = 0.04884 -0.00999 -0.00891 -0.00817 AFIX 43 H43 2 1.168338 0.549712 0.936879 11.00000 -1.20000 AFIX 0 C44 1 1.260968 0.409825 0.844692 11.00000 0.03950 0.05731 = 0.06106 -0.01574 -0.01176 -0.00448 C45 1 1.212293 0.373525 0.758637 11.00000 0.05140 0.04680 = 0.07207 -0.00254 -0.00032 -0.00376 AFIX 43 H45 2 1.307982 0.295389 0.736483 11.00000 -1.20000 AFIX 0 C46 1 1.017764 0.455238 0.704965 11.00000 0.05972 0.06170 = 0.05468 -0.02016 -0.00974 0.00936 AFIX 43 H46 2 0.982013 0.430648 0.646032 11.00000 -1.20000 AFIX 0 HKLF 4 REM kurkma1901 in P-1 REM R1 = 0.0615 for 871 Fo > 4sig(Fo) and 0.2383 for all 3318 data REM 181 parameters refined using 0 restraints END WGHT 0.0551 0.0000 REM Highest difference peak 0.351, deepest hole -0.436, 1-sigma level 0.093 Q1 1 -0.1802 0.9742 0.8733 11.00000 0.05 0.35 Q2 1 1.7928 0.3277 0.9590 11.00000 0.05 0.35 Q3 1 0.6855 0.7372 0.9401 11.00000 0.05 0.33 Q4 1 1.5755 0.2690 0.9355 11.00000 0.05 0.31 Q5 1 1.3007 0.2947 0.9652 11.00000 0.05 0.31 ; _shelx_res_checksum 27419