data_a _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ' C19 H18 O2' _chemical_formula_sum ' C19 H18 O2' _chemical_formula_weight 278.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 5.8811(2) _cell_length_b 13.6299(4) _cell_length_c 18.7137(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1500.07(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9595 _cell_measurement_theta_min 4.01 _cell_measurement_theta_max 66.61 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.232 _exptl_crystal_F_000 660 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_absorpt_coefficient_mu 0.621 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'sealed tube' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13670 _diffrn_reflns_av_unetI/netI 0.0199 _diffrn_reflns_av_R_equivalents 0.0303 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 4.012 _diffrn_reflns_theta_max 66.614 _diffrn_reflns_theta_full 66.614 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_point_group_measured_fraction_full 0.996 _reflns_number_total 2637 _reflns_number_gt 2518 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.695 _reflns_Friedel_fraction_max 0.994 _reflns_Friedel_fraction_full 0.994 _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 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0386P)^2^+0.1290P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.12(8) _chemical_absolute_configuration ad _refine_ls_number_reflns 2637 _refine_ls_number_parameters 191 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0295 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0711 _refine_ls_wR_factor_gt 0.0698 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 C10 C 0.6231(3) 0.44879(14) 0.50878(10) 0.0453(4) Uani 1 1 d . . . . . H00K H 0.7185 0.4904 0.5363 0.054 Uiso 1 1 calc R U . . . O1 O 0.9937(2) 0.53652(10) 0.43521(7) 0.0528(3) Uani 1 1 d . . . . . C1 C 0.8336(3) 0.50964(12) 0.32067(9) 0.0362(4) Uani 1 1 d . . . . . O2 O 1.0511(2) 0.54082(10) 0.29669(8) 0.0524(3) Uani 1 1 d . . . . . H2 H 1.1215 0.5673 0.3306 0.079 Uiso 1 1 calc R U . . . C2 C 0.7813(3) 0.40904(13) 0.28874(10) 0.0433(4) Uani 1 1 d . . . . . H2A H 0.7804 0.4141 0.2360 0.052 Uiso 1 1 calc R U . . . H2B H 0.9030 0.3625 0.3024 0.052 Uiso 1 1 calc R U . . . C3 C 0.5535(3) 0.36915(12) 0.31383(9) 0.0423(4) Uani 1 1 d . . . . . H3A H 0.4302 0.4043 0.2885 0.051 Uiso 1 1 calc R U . . . H3B H 0.5431 0.2989 0.3008 0.051 Uiso 1 1 calc R U . . . C4 C 0.5173(3) 0.37948(11) 0.39355(9) 0.0373(4) Uani 1 1 d . . . . . C5 C 0.6554(3) 0.44136(11) 0.43497(9) 0.0359(3) Uani 1 1 d . . . . . C6 C 0.8400(3) 0.49895(11) 0.40115(9) 0.0374(4) Uani 1 1 d . . . . . C7 C 0.3465(3) 0.32737(13) 0.42803(11) 0.0471(4) Uani 1 1 d . . . . . H7 H 0.2496 0.2857 0.4010 0.057 Uiso 1 1 calc R U . . . C8 C 0.3152(4) 0.33527(15) 0.50104(12) 0.0554(5) Uani 1 1 d . . . . . H8 H 0.1979 0.2988 0.5236 0.066 Uiso 1 1 calc R U . . . C9 C 0.4538(4) 0.39603(15) 0.54159(10) 0.0536(5) Uani 1 1 d . . . . . H9 H 0.4316 0.4011 0.5917 0.064 Uiso 1 1 calc R U . . . C19 C 0.6499(3) 0.58765(11) 0.29957(8) 0.0328(3) Uani 1 1 d . . . . . H10 H 0.4979 0.5584 0.3105 0.039 Uiso 1 1 calc R U . . . C11 C 0.6589(3) 0.60480(13) 0.21984(9) 0.0416(4) Uani 1 1 d . . . . . H11 H 0.7908 0.6353 0.2008 0.050 Uiso 1 1 calc R U . . . C12 C 0.6693(3) 0.68179(11) 0.34264(8) 0.0330(3) Uani 1 1 d . . . . . C13 C 0.5108(3) 0.70200(12) 0.39562(9) 0.0370(4) Uani 1 1 d . . . . . H13 H 0.3912 0.6567 0.4044 0.044 Uiso 1 1 calc R U . . . C14 C 0.5239(3) 0.78754(12) 0.43622(10) 0.0422(4) Uani 1 1 d . . . . . H14 H 0.4132 0.8003 0.4720 0.051 Uiso 1 1 calc R U . . . C15 C 0.6971(3) 0.85353(13) 0.42447(10) 0.0451(4) Uani 1 1 d . . . . . H15 H 0.7063 0.9120 0.4519 0.054 Uiso 1 1 calc R U . . . C16 C 0.8577(4) 0.83405(14) 0.37242(11) 0.0524(5) Uani 1 1 d . . . . . H16 H 0.9783 0.8791 0.3645 0.063 Uiso 1 1 calc R U . . . C17 C 0.8439(3) 0.74936(13) 0.33178(10) 0.0457(4) Uani 1 1 d . . . . . H17 H 0.9550 0.7371 0.2960 0.055 Uiso 1 1 calc R U . . . C18 C 0.4971(4) 0.58045(14) 0.17526(10) 0.0514(5) Uani 1 1 d . . . . . H18A H 0.3628 0.5498 0.1925 0.062 Uiso 1 1 calc R U . . . H18B H 0.5140 0.5934 0.1257 0.062 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 C10 0.0531(10) 0.0438(9) 0.0390(9) -0.0012(8) -0.0051(8) 0.0102(8) O1 0.0426(7) 0.0556(7) 0.0602(8) -0.0071(6) -0.0164(6) -0.0027(6) C1 0.0284(7) 0.0384(8) 0.0417(9) -0.0047(7) 0.0051(7) 0.0013(7) O2 0.0293(6) 0.0621(8) 0.0657(9) -0.0082(7) 0.0128(6) -0.0017(6) C2 0.0507(10) 0.0382(9) 0.0410(9) -0.0079(7) 0.0036(8) 0.0075(8) C3 0.0551(10) 0.0303(8) 0.0415(9) -0.0064(7) -0.0056(8) -0.0032(7) C4 0.0415(9) 0.0284(7) 0.0421(9) 0.0021(6) -0.0032(7) 0.0044(7) C5 0.0393(8) 0.0321(8) 0.0364(8) -0.0003(6) -0.0038(7) 0.0079(7) C6 0.0331(8) 0.0338(8) 0.0453(9) -0.0072(7) -0.0052(8) 0.0069(7) C7 0.0475(10) 0.0363(9) 0.0576(11) 0.0076(8) -0.0011(9) -0.0010(8) C8 0.0543(12) 0.0501(11) 0.0619(12) 0.0159(9) 0.0125(10) 0.0045(10) C9 0.0655(13) 0.0544(11) 0.0410(10) 0.0076(8) 0.0085(9) 0.0153(10) C19 0.0298(7) 0.0332(7) 0.0354(8) -0.0008(6) 0.0050(7) -0.0035(6) C11 0.0472(9) 0.0401(8) 0.0376(9) 0.0000(7) 0.0099(8) -0.0023(8) C12 0.0341(7) 0.0315(7) 0.0335(8) 0.0020(6) 0.0023(7) 0.0000(6) C13 0.0324(8) 0.0370(8) 0.0417(9) 0.0000(7) 0.0049(7) -0.0018(7) C14 0.0422(9) 0.0419(8) 0.0426(9) -0.0048(7) 0.0092(8) 0.0032(8) C15 0.0582(11) 0.0343(8) 0.0427(9) -0.0056(7) 0.0060(8) -0.0036(8) C16 0.0624(12) 0.0413(9) 0.0533(11) -0.0053(8) 0.0179(10) -0.0184(9) C17 0.0500(10) 0.0411(9) 0.0459(10) -0.0047(7) 0.0180(9) -0.0098(8) C18 0.0634(12) 0.0560(11) 0.0349(9) 0.0027(8) -0.0020(9) 0.0000(10) _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 C10 C9 1.373(3) . ? C10 C5 1.398(2) . ? C10 H00K 0.9500 . ? O1 C6 1.219(2) . ? C1 O2 1.421(2) . ? C1 C6 1.513(2) . ? C1 C2 1.527(2) . ? C1 C19 1.566(2) . ? O2 H2 0.8400 . ? C2 C3 1.520(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.513(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C7 1.389(3) . ? C4 C5 1.404(2) . ? C5 C6 1.481(2) . ? C7 C8 1.383(3) . ? C7 H7 0.9500 . ? C8 C9 1.388(3) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C19 C11 1.511(2) . ? C19 C12 1.520(2) . ? C19 H10 1.0000 . ? C11 C18 1.308(3) . ? C11 H11 0.9500 . ? C12 C13 1.389(2) . ? C12 C17 1.394(2) . ? C13 C14 1.394(2) . ? C13 H13 0.9500 . ? C14 C15 1.377(3) . ? C14 H14 0.9500 . ? C15 C16 1.382(3) . ? C15 H15 0.9500 . ? C16 C17 1.385(3) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 H18A 0.9500 . ? C18 H18B 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 C9 C10 C5 120.16(18) . . ? C9 C10 H00K 119.9 . . ? C5 C10 H00K 119.9 . . ? O2 C1 C6 108.72(14) . . ? O2 C1 C2 109.04(14) . . ? C6 C1 C2 107.93(13) . . ? O2 C1 C19 109.77(13) . . ? C6 C1 C19 109.47(13) . . ? C2 C1 C19 111.83(13) . . ? C1 O2 H2 109.5 . . ? C3 C2 C1 112.20(14) . . ? C3 C2 H2A 109.2 . . ? C1 C2 H2A 109.2 . . ? C3 C2 H2B 109.2 . . ? C1 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? C4 C3 C2 113.26(15) . . ? C4 C3 H3A 108.9 . . ? C2 C3 H3A 108.9 . . ? C4 C3 H3B 108.9 . . ? C2 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? C7 C4 C5 117.97(16) . . ? C7 C4 C3 120.78(16) . . ? C5 C4 C3 121.25(15) . . ? C10 C5 C4 120.68(16) . . ? C10 C5 C6 118.90(15) . . ? C4 C5 C6 120.41(15) . . ? O1 C6 C5 122.86(16) . . ? O1 C6 C1 119.88(16) . . ? C5 C6 C1 117.26(14) . . ? C8 C7 C4 121.01(19) . . ? C8 C7 H7 119.5 . . ? C4 C7 H7 119.5 . . ? C7 C8 C9 120.59(19) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? C10 C9 C8 119.59(18) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C11 C19 C12 112.98(13) . . ? C11 C19 C1 109.27(13) . . ? C12 C19 C1 112.82(13) . . ? C11 C19 H10 107.1 . . ? C12 C19 H10 107.1 . . ? C1 C19 H10 107.1 . . ? C18 C11 C19 124.42(17) . . ? C18 C11 H11 117.8 . . ? C19 C11 H11 117.8 . . ? C13 C12 C17 117.88(15) . . ? C13 C12 C19 119.74(14) . . ? C17 C12 C19 122.38(14) . . ? C12 C13 C14 121.21(15) . . ? C12 C13 H13 119.4 . . ? C14 C13 H13 119.4 . . ? C15 C14 C13 120.01(16) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 119.52(16) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? C15 C16 C17 120.47(17) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C12 120.91(16) . . ? C16 C17 H17 119.5 . . ? C12 C17 H17 119.5 . . ? C11 C18 H18A 120.0 . . ? C11 C18 H18B 120.0 . . ? H18A C18 H18B 120.0 . . ? _refine_diff_density_max 0.097 _refine_diff_density_min -0.135 _refine_diff_density_rms 0.035 _shelx_res_file ; a.res created by SHELXL-2014/7 TITL 170626ZWB_74_0ma_a.res in P2(1)2(1)2(1) CELL 1.54178 5.8811 13.6299 18.7137 90.000 90.000 90.000 ZERR 30.000 0.0002 0.0004 0.0006 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N O UNIT 30 30 30 30 L.S. 22 ACTA BOND $H FMAP 2 PLAN 5 LIST 6 TEMP -100.150 WGHT 0.038600 0.129000 FVAR 1.05232 C10 1 0.623108 0.448792 0.508776 11.00000 0.05307 0.04385 = 0.03905 -0.00124 -0.00515 0.01018 AFIX 43 H00K 2 0.718519 0.490443 0.536304 11.00000 -1.20000 AFIX 0 O1 4 0.993713 0.536518 0.435212 11.00000 0.04260 0.05556 = 0.06015 -0.00710 -0.01639 -0.00269 C1 1 0.833633 0.509644 0.320675 11.00000 0.02839 0.03838 = 0.04172 -0.00475 0.00514 0.00132 O2 4 1.051111 0.540815 0.296688 11.00000 0.02931 0.06213 = 0.06567 -0.00822 0.01282 -0.00169 AFIX 147 H2 2 1.121476 0.567346 0.330636 11.00000 -1.50000 AFIX 0 C2 1 0.781326 0.409036 0.288740 11.00000 0.05073 0.03819 = 0.04102 -0.00793 0.00355 0.00754 AFIX 23 H2A 2 0.780400 0.414143 0.235969 11.00000 -1.20000 H2B 2 0.903038 0.362509 0.302423 11.00000 -1.20000 AFIX 0 C3 1 0.553484 0.369149 0.313827 11.00000 0.05508 0.03033 = 0.04149 -0.00636 -0.00560 -0.00324 AFIX 23 H3A 2 0.430226 0.404313 0.288483 11.00000 -1.20000 H3B 2 0.543056 0.298901 0.300783 11.00000 -1.20000 AFIX 0 C4 1 0.517326 0.379479 0.393545 11.00000 0.04148 0.02838 = 0.04209 0.00212 -0.00321 0.00437 C5 1 0.655433 0.441359 0.434966 11.00000 0.03931 0.03210 = 0.03641 -0.00034 -0.00376 0.00791 C6 1 0.839996 0.498947 0.401148 11.00000 0.03313 0.03378 = 0.04530 -0.00720 -0.00519 0.00692 C7 1 0.346464 0.327370 0.428026 11.00000 0.04751 0.03629 = 0.05761 0.00762 -0.00114 -0.00103 AFIX 43 H7 2 0.249617 0.285682 0.401029 11.00000 -1.20000 AFIX 0 C8 1 0.315233 0.335267 0.501041 11.00000 0.05426 0.05008 = 0.06187 0.01588 0.01251 0.00447 AFIX 43 H8 2 0.197899 0.298767 0.523639 11.00000 -1.20000 AFIX 0 C9 1 0.453756 0.396028 0.541593 11.00000 0.06550 0.05442 = 0.04100 0.00763 0.00849 0.01528 AFIX 43 H9 2 0.431591 0.401100 0.591741 11.00000 -1.20000 AFIX 0 C19 1 0.649947 0.587648 0.299568 11.00000 0.02979 0.03320 = 0.03544 -0.00083 0.00496 -0.00346 AFIX 13 H10 2 0.497914 0.558425 0.310505 11.00000 -1.20000 AFIX 0 C11 1 0.658853 0.604799 0.219836 11.00000 0.04724 0.04009 = 0.03755 0.00002 0.00985 -0.00234 AFIX 43 H11 2 0.790839 0.635326 0.200804 11.00000 -1.20000 AFIX 0 C12 1 0.669277 0.681794 0.342636 11.00000 0.03408 0.03146 = 0.03354 0.00200 0.00227 0.00000 C13 1 0.510777 0.701998 0.395624 11.00000 0.03243 0.03696 = 0.04168 0.00004 0.00491 -0.00182 AFIX 43 H13 2 0.391231 0.656685 0.404364 11.00000 -1.20000 AFIX 0 C14 1 0.523856 0.787540 0.436221 11.00000 0.04224 0.04188 = 0.04257 -0.00480 0.00920 0.00317 AFIX 43 H14 2 0.413192 0.800320 0.472011 11.00000 -1.20000 AFIX 0 C15 1 0.697128 0.853526 0.424467 11.00000 0.05822 0.03432 = 0.04266 -0.00555 0.00602 -0.00359 AFIX 43 H15 2 0.706278 0.912014 0.451929 11.00000 -1.20000 AFIX 0 C16 1 0.857670 0.834052 0.372419 11.00000 0.06245 0.04133 = 0.05330 -0.00530 0.01792 -0.01842 AFIX 43 H16 2 0.978319 0.879095 0.364471 11.00000 -1.20000 AFIX 0 C17 1 0.843903 0.749359 0.331780 11.00000 0.05003 0.04113 = 0.04586 -0.00472 0.01800 -0.00985 AFIX 43 H17 2 0.954965 0.737122 0.296011 11.00000 -1.20000 AFIX 0 C18 1 0.497106 0.580450 0.175261 11.00000 0.06337 0.05597 = 0.03488 0.00273 -0.00198 -0.00001 AFIX 93 H18A 2 0.362781 0.549795 0.192482 11.00000 -1.20000 H18B 2 0.513954 0.593420 0.125664 11.00000 -1.20000 AFIX 0 HKLF 4 REM 170626ZWB_74_0ma_a.res in P2(1)2(1)2(1) REM R1 = 0.0278 for 2518 Fo > 4sig(Fo) and 0.0295 for all 2637 data REM 191 parameters refined using 0 restraints END WGHT 0.0386 0.1290 REM Highest difference peak 0.097, deepest hole -0.135, 1-sigma level 0.035 Q1 1 0.6718 0.4224 0.1434 11.00000 0.05 0.10 Q2 1 0.3301 0.5256 0.4032 11.00000 0.05 0.09 Q3 1 1.1330 0.9776 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0.80 3 0 20 11.60 1.70 -3 1 20 1.90 1.30 0 -5 21 14.40 1.50 0 5 -21 9.60 2.20 0 -4 21 28.70 1.80 0 4 -21 23.90 3.30 0 3 -21 19.10 2.40 0 -3 21 19.20 1.80 0 2 -21 4.90 1.80 0 -2 21 3.10 1.00 0 1 -21 23.20 3.00 0 -1 21 23.50 1.90 0 0 -21 -3.10 1.60 0 0 21 1.20 1.00 0 1 21 25.50 2.20 0 -1 -21 30.80 2.80 0 -2 -21 5.00 1.60 0 2 21 4.20 1.60 0 -3 -21 21.90 2.80 0 -4 -21 28.70 2.70 0 -5 -21 13.50 1.70 1 -4 21 12.10 1.50 1 4 -21 12.50 2.20 -1 -4 21 15.90 1.50 -1 4 -21 16.60 2.40 1 -3 21 15.20 1.60 1 3 -21 10.80 1.90 -1 -3 21 12.90 1.50 -1 3 -21 9.00 2.50 1 2 -21 89.29 4.60 1 -2 21 94.19 3.30 -1 2 -21 99.19 4.90 -1 -2 21 97.19 3.30 1 1 -21 35.10 3.20 1 -1 21 37.10 2.10 -1 -1 21 38.30 2.10 1 0 21 10.70 1.30 1 0 -21 9.60 1.80 -1 0 21 9.70 1.30 -1 0 -21 8.10 2.10 1 1 21 35.10 2.30 1 -1 -21 33.80 3.30 -1 1 21 35.10 2.30 -1 -1 -21 35.00 3.30 1 2 21 92.59 3.60 1 -2 -21 93.49 4.20 -1 -2 -21 101.49 5.80 1 -4 -21 14.10 2.30 -1 -4 -21 10.30 1.70 2 2 -21 24.40 3.50 2 -2 21 22.90 1.70 -2 2 -21 26.50 3.20 -2 -2 21 26.30 1.70 2 -1 21 3.40 1.00 2 1 -21 4.20 3.20 -2 1 -21 4.30 2.70 -2 -1 21 6.20 1.00 2 0 21 4.00 1.00 -2 0 21 3.50 1.10 -2 0 -21 6.70 2.40 2 1 21 4.20 1.10 -2 -1 -21 6.10 2.30 -2 1 21 7.90 1.40 2 2 21 19.40 2.60 -2 -2 -21 20.20 3.00 0 -2 22 13.00 1.50 0 2 -22 13.90 2.00 0 1 -22 93.89 4.20 0 -1 22 87.29 3.10 0 0 -22 30.70 2.90 0 0 22 28.40 2.10 0 -1 -22 84.59 3.90 0 1 22 87.39 3.30 0 -2 -22 11.80 1.80 1 0 -22 0.80 1.70 1 0 22 -1.40 1.40 -1 0 -22 1.00 1.70 -1 0 22 0.30 1.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 2066