#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 12 _journal_issue 4 _journal_year 2021 _journal_page_first 439 _journal_page_last 449 #============================================================================== data_c2 _audit_creation_date 2021-10-30 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _shelxl_version_number 2013-4 _audit_contact_author_address ; Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR 33343, Turkey ; _audit_contact_author_email ; hakan.arslan@mersin.edu.tr ; _audit_contact_author_name ; Hakan Arslan ; _audit_contact_author_phone ; +90.532.7073122 ; _publ_contact_author_id_orcid ; https://orcid.org/0000-0003-0046-9442 ; _publ_contact_author_name ; Hakan Arslan ; _publ_contact_author_address ; Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR 33343, Turkey ; _publ_contact_author_email ; hakan.arslan@mersin.edu.tr ; _publ_contact_author_fax ; +903243610047 ; _publ_contact_author_phone ; +905327073122 ; _publ_requested_journal ; European Journal of Chemistry ; _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. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _publ_section_title ; Crystal structure, Hirshfeld surface analysis, and DFT studies of N-(2-chlorophenylcarbamothioyl)cyclohexanecarboxamide ; _chemical_name_common ; N-(2-chlorophenylcarbamothioyl)cyclohexanecarboxamide ; _chemical_name_systematic ; N-(2-chlorophenylcarbamothioyl)cyclohexanecarboxamide ; _chemical_formula_moiety 'C14 H17 Cl N2 O S' _chemical_formula_sum 'C14 H17 Cl N2 O S' _chemical_formula_weight 296.80 _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' 'Cl' 'Cl' 0.1484 0.1585 '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' 'S' 'S' 0.1246 0.1234 '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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.2385(10) _cell_length_b 17.902(4) _cell_length_c 15.021(3) _cell_angle_alpha 90 _cell_angle_beta 90.86(3) _cell_angle_gamma 90 _cell_volume 1408.5(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5245 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 26.0212 _cell_measurement_theta_min 3.4124 _shelx_estimated_absorpt_T_max 0.952 _shelx_estimated_absorpt_T_min 0.755 _exptl_absorpt_coefficient_mu 0.413 _exptl_absorpt_correction_T_max 0.9521 _exptl_absorpt_correction_T_min 0.7554 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB, Rigaku/MSC, The Woodlands, TX, USA, 1999.' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 624 _exptl_crystal_recrystallization_method ; obtained by recrystallization of the reaction product from ethanol:dichloromethane mixture (1:2, v:v) ; _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.12 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0406 _diffrn_reflns_av_unetI/netI 0.0335 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 9840 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.189 _diffrn_reflns_theta_min 3.541 _diffrn_ambient_temperature 153(2) _diffrn_detector_area_resol_mean 14.6199 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_details ; scan: Number of images: 260 Slice: -40.0000 - 90.0000 Image width: 0.5000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 27.7269 2theta: 0.0218 scan: Number of images: 220 Slice: -40.0000 - 70.0000 Image width: 0.5000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 27.7269 2theta: 0.0218 ; _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_measurement_device_details ; AFC8: Eulerian 3-circle ; _diffrn_measurement_device_type ? _diffrn_measurement_method omega _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2205 _reflns_number_total 2519 _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 'CrystalClear (Rigaku/MSC,2001)' _computing_data_collection 'CrystalClear (Rigaku/MSC,2001)' _computing_data_reduction 'CrystalClear (Rigaku/MSC,2001)' _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/4 (Sheldrick, 2015)' _computing_structure_solution 'SHELXTL 6.10 (Bruker AXS,2000)' _refine_diff_density_max 0.259 _refine_diff_density_min -0.265 _refine_diff_density_rms 0.051 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 240 _refine_ls_number_reflns 2519 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0503 _refine_ls_R_factor_gt 0.0397 _refine_ls_restrained_S_all 1.137 _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^)+(0.0337P)^2^+0.8268P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0844 _refine_ls_wR_factor_ref 0.0887 _refine_special_details ; ? ; _olex2_refinement_description ; ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 0.5748(3) 0.90640(9) 0.72818(10) 0.0287(4) Uani 1 1 d . . . . . Cl1 Cl 0.09058(10) 0.79043(3) 0.67865(4) 0.03023(17) Uani 1 1 d . . . . . S1 S 0.73145(10) 0.92723(3) 0.43125(4) 0.02633(16) Uani 1 1 d . . . . . N1 N 0.7833(3) 0.94481(10) 0.60377(12) 0.0220(4) Uani 1 1 d . . . . . H1 H 0.888(5) 0.9712(14) 0.5864(17) 0.024(6) Uiso 1 1 d . . . . . N2 N 0.4777(3) 0.85845(10) 0.56455(13) 0.0220(4) Uani 1 1 d . . . . . H2 H 0.459(5) 0.8602(14) 0.6200(19) 0.029(7) Uiso 1 1 d . . . . . C1 C 0.3161(4) 0.80905(11) 0.51717(14) 0.0217(4) Uani 1 1 d . . . . . C2 C 0.3437(4) 0.78970(12) 0.42768(16) 0.0260(5) Uani 1 1 d . . . . . H2A H 0.466(5) 0.8100(14) 0.3920(18) 0.033(7) Uiso 1 1 d . . . . . C3 C 0.1735(4) 0.73999(13) 0.38728(17) 0.0308(5) Uani 1 1 d . . . . . H3 H 0.196(5) 0.7294(14) 0.3265(19) 0.034(7) Uiso 1 1 d . . . . . C4 C -0.0246(4) 0.70870(13) 0.43448(18) 0.0335(6) Uani 1 1 d . . . . . H4 H -0.140(5) 0.6759(15) 0.4024(17) 0.034(7) Uiso 1 1 d . . . . . C5 C -0.0500(4) 0.72609(13) 0.52361(18) 0.0308(5) Uani 1 1 d . . . . . H5 H -0.169(6) 0.7045(16) 0.5600(19) 0.045(8) Uiso 1 1 d . . . . . C6 C 0.1192(4) 0.77456(12) 0.56500(15) 0.0236(5) Uani 1 1 d . . . . . C7 C 0.6531(4) 0.90745(11) 0.53596(14) 0.0210(4) Uani 1 1 d . . . . . C8 C 0.7469(4) 0.94258(11) 0.69424(14) 0.0218(4) Uani 1 1 d . . . . . C9 C 0.9332(4) 0.98961(12) 0.74785(14) 0.0221(4) Uani 1 1 d . . . . . H9 H 1.096(4) 0.9891(12) 0.7149(15) 0.020(6) Uiso 1 1 d . . . . . C10 C 0.9783(4) 0.95849(12) 0.84129(15) 0.0237(5) Uani 1 1 d . . . . . H10A H 1.041(5) 0.9077(15) 0.8363(17) 0.031(6) Uiso 1 1 d . . . . . H10B H 0.812(5) 0.9556(13) 0.8738(16) 0.025(6) Uiso 1 1 d . . . . . C11 C 1.1693(4) 1.00735(14) 0.89220(16) 0.0294(5) Uani 1 1 d . . . . . H11A H 1.196(5) 0.9898(14) 0.9522(19) 0.033(7) Uiso 1 1 d . . . . . H11B H 1.334(5) 1.0050(14) 0.8586(18) 0.036(7) Uiso 1 1 d . . . . . C12 C 1.0763(6) 1.08764(14) 0.89637(17) 0.0366(6) Uani 1 1 d . . . . . H12A H 1.206(6) 1.1181(18) 0.931(2) 0.057(9) Uiso 1 1 d . . . . . H12B H 0.910(6) 1.0887(16) 0.930(2) 0.046(8) Uiso 1 1 d . . . . . C13 C 1.0252(5) 1.11973(14) 0.80394(16) 0.0310(5) Uani 1 1 d . . . . . H13A H 1.183(5) 1.1208(13) 0.7725(16) 0.027(6) Uiso 1 1 d . . . . . H13B H 0.965(5) 1.1714(15) 0.8082(16) 0.029(6) Uiso 1 1 d . . . . . C14 C 0.8379(4) 1.07085(12) 0.75151(16) 0.0250(5) Uani 1 1 d . . . . . H14A H 0.805(5) 1.0885(14) 0.6939(18) 0.028(6) Uiso 1 1 d . . . . . H14B H 0.664(5) 1.0700(14) 0.7839(18) 0.036(7) Uiso 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 0.0292(8) 0.0346(9) 0.0224(8) 0.0003(7) 0.0041(6) -0.0088(7) Cl1 0.0319(3) 0.0274(3) 0.0316(3) 0.0038(2) 0.0098(2) -0.0010(2) S1 0.0298(3) 0.0297(3) 0.0196(3) 0.0017(2) 0.0021(2) -0.0071(2) N1 0.0228(9) 0.0220(9) 0.0212(10) 0.0023(7) 0.0015(7) -0.0064(8) N2 0.0230(9) 0.0240(10) 0.0189(10) -0.0013(7) 0.0021(7) -0.0032(7) C1 0.0205(10) 0.0173(10) 0.0273(12) 0.0008(8) -0.0014(8) 0.0026(8) C2 0.0257(11) 0.0240(11) 0.0284(12) -0.0005(9) 0.0015(9) -0.0002(9) C3 0.0329(12) 0.0277(12) 0.0317(14) -0.0042(10) -0.0048(10) 0.0025(9) C4 0.0289(12) 0.0246(12) 0.0468(16) -0.0040(10) -0.0093(11) -0.0043(9) C5 0.0215(11) 0.0225(12) 0.0485(15) 0.0021(10) 0.0020(10) -0.0035(9) C6 0.0235(10) 0.0199(10) 0.0275(12) 0.0023(8) 0.0027(9) 0.0039(8) C7 0.0198(10) 0.0200(10) 0.0233(11) 0.0014(8) 0.0006(8) 0.0013(8) C8 0.0238(10) 0.0208(11) 0.0209(11) 0.0013(8) 0.0015(8) 0.0033(8) C9 0.0218(10) 0.0238(11) 0.0209(11) 0.0003(8) 0.0026(8) 0.0003(8) C10 0.0286(11) 0.0211(11) 0.0214(12) 0.0011(8) -0.0005(9) 0.0017(9) C11 0.0292(12) 0.0359(13) 0.0231(12) 0.0020(10) -0.0004(9) -0.0055(10) C12 0.0510(15) 0.0302(13) 0.0287(13) -0.0043(10) -0.0011(12) -0.0102(11) C13 0.0387(13) 0.0241(12) 0.0304(13) 0.0007(9) 0.0020(11) -0.0056(10) C14 0.0257(11) 0.0219(11) 0.0275(13) 0.0032(9) 0.0019(9) 0.0011(9) _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 C8 1.227(3) . ? Cl1 C6 1.739(2) . ? S1 C7 1.669(2) . ? N1 H1 0.77(3) . ? N1 C7 1.389(3) . ? N1 C8 1.376(3) . ? N2 H2 0.84(3) . ? N2 C1 1.410(3) . ? N2 C7 1.346(3) . ? C1 C2 1.398(3) . ? C1 C6 1.409(3) . ? C2 H2A 0.92(3) . ? C2 C3 1.392(3) . ? C3 H3 0.94(3) . ? C3 C4 1.384(4) . ? C4 H4 0.97(3) . ? C4 C5 1.383(4) . ? C5 H5 0.92(3) . ? C5 C6 1.381(3) . ? C8 C9 1.512(3) . ? C9 H9 0.99(2) . ? C9 C10 1.525(3) . ? C9 C14 1.539(3) . ? C10 H10A 0.97(3) . ? C10 H10B 1.01(3) . ? C10 C11 1.526(3) . ? C11 H11A 0.96(3) . ? C11 H11B 1.01(3) . ? C11 C12 1.519(4) . ? C12 H12A 1.01(3) . ? C12 H12B 1.02(3) . ? C12 C13 1.522(4) . ? C13 H13A 0.96(3) . ? C13 H13B 0.98(3) . ? C13 C14 1.525(3) . ? C14 H14A 0.94(3) . ? C14 H14B 1.04(3) . ? 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 C7 N1 H1 113.0(18) . . ? C8 N1 H1 117.5(19) . . ? C8 N1 C7 129.53(19) . . ? C1 N2 H2 116.6(18) . . ? C7 N2 H2 112.4(18) . . ? C7 N2 C1 131.0(2) . . ? C2 C1 N2 124.84(19) . . ? C2 C1 C6 118.0(2) . . ? C6 C1 N2 117.15(19) . . ? C1 C2 H2A 123.1(17) . . ? C3 C2 C1 120.2(2) . . ? C3 C2 H2A 116.6(17) . . ? C2 C3 H3 117.6(16) . . ? C4 C3 C2 121.0(2) . . ? C4 C3 H3 121.3(16) . . ? C3 C4 H4 117.3(16) . . ? C5 C4 C3 119.3(2) . . ? C5 C4 H4 123.4(16) . . ? C4 C5 H5 123.8(18) . . ? C6 C5 C4 120.4(2) . . ? C6 C5 H5 115.6(18) . . ? C1 C6 Cl1 120.24(17) . . ? C5 C6 Cl1 118.70(18) . . ? C5 C6 C1 121.0(2) . . ? N1 C7 S1 117.64(15) . . ? N2 C7 S1 128.15(17) . . ? N2 C7 N1 114.21(19) . . ? O1 C8 N1 122.65(19) . . ? O1 C8 C9 123.03(19) . . ? N1 C8 C9 114.31(18) . . ? C8 C9 H9 106.3(13) . . ? C8 C9 C10 112.12(18) . . ? C8 C9 C14 109.75(17) . . ? C10 C9 H9 109.5(13) . . ? C10 C9 C14 110.99(18) . . ? C14 C9 H9 107.9(13) . . ? C9 C10 H10A 108.6(15) . . ? C9 C10 H10B 110.0(14) . . ? C9 C10 C11 110.06(18) . . ? H10A C10 H10B 107(2) . . ? C11 C10 H10A 110.8(15) . . ? C11 C10 H10B 110.7(14) . . ? C10 C11 H11A 111.6(16) . . ? C10 C11 H11B 106.6(15) . . ? H11A C11 H11B 110(2) . . ? C12 C11 C10 110.8(2) . . ? C12 C11 H11A 108.2(15) . . ? C12 C11 H11B 109.7(15) . . ? C11 C12 H12A 108.6(18) . . ? C11 C12 H12B 108.4(16) . . ? C11 C12 C13 111.8(2) . . ? H12A C12 H12B 108(2) . . ? C13 C12 H12A 112.0(18) . . ? C13 C12 H12B 108.0(17) . . ? C12 C13 H13A 108.4(15) . . ? C12 C13 H13B 110.4(15) . . ? C12 C13 C14 110.9(2) . . ? H13A C13 H13B 107(2) . . ? C14 C13 H13A 108.1(15) . . ? C14 C13 H13B 111.7(14) . . ? C9 C14 H14A 110.0(15) . . ? C9 C14 H14B 106.9(14) . . ? C13 C14 C9 110.75(19) . . ? C13 C14 H14A 113.0(15) . . ? C13 C14 H14B 109.2(15) . . ? H14A C14 H14B 107(2) . . ? 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 C8 C9 C10 29.5(3) . . . . ? O1 C8 C9 C14 -94.3(2) . . . . ? N1 C8 C9 C10 -151.61(18) . . . . ? N1 C8 C9 C14 84.6(2) . . . . ? N2 C1 C2 C3 179.7(2) . . . . ? N2 C1 C6 Cl1 -2.7(3) . . . . ? N2 C1 C6 C5 179.17(19) . . . . ? C1 N2 C7 S1 1.8(3) . . . . ? C1 N2 C7 N1 -177.59(19) . . . . ? C1 C2 C3 C4 -0.2(3) . . . . ? C2 C1 C6 Cl1 174.82(16) . . . . ? C2 C1 C6 C5 -3.3(3) . . . . ? C2 C3 C4 C5 -1.3(4) . . . . ? C3 C4 C5 C6 0.5(4) . . . . ? C4 C5 C6 Cl1 -176.28(17) . . . . ? C4 C5 C6 C1 1.9(3) . . . . ? C6 C1 C2 C3 2.5(3) . . . . ? C7 N1 C8 O1 -2.9(3) . . . . ? C7 N1 C8 C9 178.20(19) . . . . ? C7 N2 C1 C2 14.2(3) . . . . ? C7 N2 C1 C6 -168.5(2) . . . . ? C8 N1 C7 S1 175.65(17) . . . . ? C8 N1 C7 N2 -4.9(3) . . . . ? C8 C9 C10 C11 179.42(18) . . . . ? C8 C9 C14 C13 -179.03(18) . . . . ? C9 C10 C11 C12 57.3(3) . . . . ? C10 C9 C14 C13 56.5(2) . . . . ? C10 C11 C12 C13 -56.7(3) . . . . ? C11 C12 C13 C14 55.4(3) . . . . ? C12 C13 C14 C9 -54.8(3) . . . . ? C14 C9 C10 C11 -57.4(2) . . . . ? _shelx_res_file ; TITL C2 OLEX2: imported from CIF CELL 0.71073 5.2385 17.902 15.021 90 90.86 90 ZERR 4 0.001 0.004 0.003 0 0.03 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O S DISP C 0.0033 0.0016 DISP Cl 0.1484 0.1585 DISP H 0 0 DISP N 0.0061 0.0033 DISP O 0.0106 0.006 DISP S 0.1246 0.1234 UNIT 56 68 4 8 4 4 L.S. 4 PLAN 2 SIZE 0.72 0.19 0.12 TEMP -120(2) CONF MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.033700 0.826800 FVAR 0.99991 O1 5 0.574762 0.906400 0.728180 11.00000 0.02916 0.03458 = 0.02240 0.00034 0.00407 -0.00885 CL1 3 0.090575 0.790433 0.678647 11.00000 0.03194 0.02740 = 0.03163 0.00376 0.00980 -0.00103 S1 6 0.731455 0.927225 0.431255 11.00000 0.02976 0.02972 = 0.01955 0.00165 0.00214 -0.00709 N1 4 0.783325 0.944810 0.603770 11.00000 0.02280 0.02196 = 0.02116 0.00232 0.00151 -0.00642 H1 2 0.888307 0.971234 0.586383 11.00000 0.02368 N2 4 0.477661 0.858450 0.564551 11.00000 0.02302 0.02397 = 0.01895 -0.00135 0.00208 -0.00321 H2 2 0.459173 0.860243 0.619977 11.00000 0.02950 C1 1 0.316126 0.809046 0.517172 11.00000 0.02049 0.01733 = 0.02731 0.00083 -0.00136 0.00264 C2 1 0.343651 0.789697 0.427675 11.00000 0.02571 0.02397 = 0.02845 -0.00045 0.00146 -0.00025 H2A 2 0.466281 0.810013 0.392040 11.00000 0.03306 C3 1 0.173538 0.739986 0.387284 11.00000 0.03286 0.02771 = 0.03170 -0.00419 -0.00478 0.00248 H3 2 0.195613 0.729432 0.326503 11.00000 0.03391 C4 1 -0.024552 0.708696 0.434476 11.00000 0.02891 0.02461 = 0.04681 -0.00397 -0.00931 -0.00427 H4 2 -0.140065 0.675944 0.402395 11.00000 0.03365 C5 1 -0.050018 0.726095 0.523613 11.00000 0.02149 0.02251 = 0.04851 0.00215 0.00201 -0.00348 H5 2 -0.169292 0.704530 0.559990 11.00000 0.04523 C6 1 0.119164 0.774563 0.565001 11.00000 0.02354 0.01985 = 0.02755 0.00232 0.00267 0.00393 C7 1 0.653115 0.907455 0.535962 11.00000 0.01983 0.01997 = 0.02333 0.00139 0.00057 0.00129 C8 1 0.746851 0.942581 0.694238 11.00000 0.02379 0.02079 = 0.02086 0.00127 0.00153 0.00325 C9 1 0.933232 0.989611 0.747852 11.00000 0.02176 0.02379 = 0.02094 0.00028 0.00257 0.00034 H9 2 1.095668 0.989125 0.714885 11.00000 0.01984 C10 1 0.978315 0.958488 0.841290 11.00000 0.02861 0.02114 = 0.02145 0.00110 -0.00048 0.00166 H10A 2 1.041253 0.907744 0.836267 11.00000 0.03077 H10B 2 0.812120 0.955566 0.873756 11.00000 0.02539 C11 1 1.169340 1.007354 0.892197 11.00000 0.02920 0.03592 = 0.02310 0.00204 -0.00044 -0.00549 H11A 2 1.196421 0.989833 0.952190 11.00000 0.03334 H11B 2 1.333825 1.005049 0.858593 11.00000 0.03634 C12 1 1.076274 1.087636 0.896373 11.00000 0.05101 0.03021 = 0.02867 -0.00434 -0.00111 -0.01021 H12A 2 1.206031 1.118130 0.931187 11.00000 0.05654 H12B 2 0.909652 1.088667 0.930182 11.00000 0.04629 C13 1 1.025229 1.119725 0.803943 11.00000 0.03869 0.02407 = 0.03041 0.00074 0.00203 -0.00559 H13A 2 1.183292 1.120825 0.772549 11.00000 0.02746 H13B 2 0.965053 1.171364 0.808182 11.00000 0.02882 C14 1 0.837947 1.070847 0.751509 11.00000 0.02566 0.02187 = 0.02752 0.00317 0.00188 0.00110 H14A 2 0.805377 1.088537 0.693864 11.00000 0.02773 H14B 2 0.664083 1.070029 0.783876 11.00000 0.03650 HKLF 4 REM C2 OLEX2: imported from CIF REM R1 = 0.0397 for 2205 Fo > 4sig(Fo) and 0.0503 for all 2519 data REM 240 parameters refined using 0 restraints END WGHT 0.0337 0.8261 REM Highest difference peak 0.259, deepest hole -0.265, 1-sigma level 0.051 Q1 1 0.9485 0.9778 0.7947 11.00000 0.05 0.26 Q2 1 0.2381 0.7781 0.5513 11.00000 0.05 0.19 ; _shelx_res_checksum 30449 _shelx_hkl_file ; 4 0 0 84.36 6.92 6 0 0 113.73 11.83 1 1 0 2135.54 27.40 2 1 0 1238.84 15.04 3 1 0 -7.97 6.78 4 1 0 14.67 2.81 5 1 0 57.19 6.88 6 1 0 229.66 11.19 1 2 0 2767.30 38.70 2 2 0 2904.03 47.64 3 2 0 1297.19 16.65 4 2 0 1081.65 20.78 5 2 0 359.37 9.78 6 2 0 12.84 4.98 1 3 0 4028.87 146.44 2 3 0 30.96 5.29 3 3 0 12.42 5.67 4 3 0 509.08 10.86 5 3 0 514.89 16.91 6 3 0 58.62 5.16 0 4 0 2976.42 83.33 2 4 0 73.41 4.52 3 4 0 201.09 6.38 4 4 0 450.79 9.46 5 4 0 1020.62 21.00 6 4 0 5.33 5.08 1 5 0 976.58 9.78 2 5 0 943.42 13.09 3 5 0 108.31 6.59 4 5 0 108.28 6.09 5 5 0 609.38 14.64 6 5 0 5.39 6.14 0 6 011782.32 525.43 1 6 0 441.54 8.23 2 6 0 1610.76 15.08 3 6 0 3826.51 49.33 4 6 0 70.10 6.87 5 6 0 127.80 7.30 6 6 0 141.23 8.32 1 7 0 1.72 4.58 2 7 0 1144.24 15.90 3 7 0 110.79 8.40 4 7 0 220.65 7.83 5 7 0 675.26 19.66 0 8 0 3312.84 65.11 1 8 0 253.19 5.04 2 8 0 2788.48 24.55 3 8 0 915.00 14.66 4 8 0 206.83 7.51 5 8 0 16.01 6.39 1 9 0 171.75 3.94 2 9 0 965.26 12.79 3 9 0 15.24 3.60 4 9 0 272.82 8.53 5 9 0 154.98 8.13 0 10 0 2588.06 55.24 1 10 0 1660.46 26.32 2 10 0 612.10 11.54 3 10 0 14.61 5.67 4 10 0 886.35 22.30 5 10 0 451.59 18.29 1 11 0 9.30 3.23 2 11 0 27.42 3.16 3 11 0 159.25 9.48 4 11 0 615.56 17.76 5 11 0 23.42 6.69 0 12 0 156.05 6.21 1 12 0 224.09 11.49 2 12 0 1180.90 20.79 3 12 0 2439.13 27.73 4 12 0 7.69 5.49 5 12 0 20.49 6.25 1 13 0 141.61 9.63 2 13 0 70.03 5.48 3 13 0 245.75 8.48 4 13 0 76.72 5.29 0 14 0 4604.65 121.89 1 14 0 155.63 10.28 2 14 0 76.37 12.95 3 14 0 262.20 7.10 4 14 0 11.30 4.59 1 15 0 61.52 9.54 2 15 0 254.27 11.43 3 15 0 58.49 5.14 4 15 0 12.48 6.28 0 16 0 26.23 14.64 1 16 0 39.62 11.21 2 16 0 1086.56 20.65 3 16 0 236.78 9.03 4 16 0 297.70 49.33 1 17 0 20.97 11.92 2 17 0 89.45 13.04 3 17 0 8.20 4.56 0 18 0 7.43 18.28 1 18 0 447.42 14.28 2 18 0 13.05 12.61 3 18 0 8.58 11.40 1 19 0 140.76 11.42 2 19 0 10.50 8.83 0 20 0 15.53 12.63 1 20 0 27.12 9.71 2 20 0 52.91 19.43 1 21 0 217.78 26.34 -5 0 1 351.57 16.74 -3 0 1 1008.49 20.15 -1 0 1 1329.68 27.25 1 0 1 149.62 99.11 3 0 1 1.19 9.60 5 0 1 752.03 20.18 -6 1 1 274.38 14.36 -5 1 1 11.82 5.80 -4 1 1 854.73 15.47 -3 1 1 1297.97 19.53 -2 1 1 1755.09 22.44 -1 1 1 763.71 23.23 1 1 1 993.46 34.45 2 1 1 3801.57 55.43 3 1 1 240.29 6.36 4 1 1 14.72 5.04 5 1 1 1062.86 20.92 6 1 1 0.72 7.76 -6 2 1 82.88 8.03 -5 2 1 85.56 5.80 -4 2 1 123.85 5.91 -3 2 1 1318.13 20.80 -2 2 1 -32.65 21.77 1 2 1 2100.87 89.07 2 2 1 2458.02 34.89 3 2 1 1489.20 18.90 4 2 1 12.16 7.64 5 2 1 265.04 11.49 6 2 1 50.69 10.49 -6 3 1 79.78 8.98 -5 3 1 342.60 9.49 -4 3 1 10.36 6.20 -3 3 1 884.03 16.54 -2 3 1 2680.34 37.05 -1 3 1 1646.00 137.30 0 3 1 2208.37 43.98 2 3 1 1267.97 20.91 3 3 1 1155.32 27.01 4 3 1 1043.21 29.70 5 3 1 718.75 15.42 6 3 1 28.77 3.75 -6 4 1 9.96 5.71 -5 4 1 106.53 5.81 -4 4 1 1689.66 27.55 -3 4 1 591.51 11.91 -2 4 1 146.08 4.59 -1 4 1 5854.64 89.46 0 4 1 1325.15 72.76 1 4 1 5303.58 69.55 2 4 1 188.90 6.05 3 4 1 34.50 4.46 4 4 1 92.36 7.67 5 4 1 31.38 7.35 6 4 1 93.69 6.86 -6 5 1 80.38 10.86 -5 5 1 578.09 12.62 -4 5 1 1592.85 21.35 -3 5 1 193.26 6.49 -2 5 1 1425.12 16.03 -1 5 1 5323.08 64.99 0 5 1 512.88 71.36 1 5 1 13.72 3.82 2 5 1 10.14 3.22 3 5 1 1658.94 20.82 4 5 1 181.48 7.94 5 5 1 326.88 18.79 6 5 1 19.87 3.87 -6 6 1 264.35 9.36 -5 6 1 132.20 6.50 -4 6 1 604.61 12.95 -3 6 1 14.02 5.86 -2 6 1 39.27 3.82 -1 6 1 242.64 9.91 0 6 1 6127.35 68.46 1 6 1 1571.33 19.99 2 6 1 1014.54 11.62 3 6 1 24.95 6.26 4 6 1 689.61 16.59 5 6 1 67.38 6.55 6 6 1 50.68 7.16 -5 7 1 11.08 4.59 -4 7 1 757.31 28.34 -3 7 1 9.41 5.37 -2 7 1 1218.82 16.54 -1 7 1 2723.97 26.69 0 7 1 4164.36 92.18 1 7 1 2775.81 24.00 2 7 111523.83 137.74 3 7 1 66.64 5.79 4 7 1 1477.27 34.17 5 7 1 10.70 6.98 -5 8 1 8.19 6.02 -4 8 1 1623.99 26.94 -3 8 1 963.60 13.39 -2 8 1 269.13 6.64 -1 8 1 64.77 7.33 0 8 1 70.48 9.99 1 8 1 183.45 6.01 2 8 1 2271.00 26.08 3 8 1 32.88 4.09 4 8 1 23.59 8.38 5 8 1 123.30 8.19 -5 9 1 57.60 6.73 -4 9 1 757.82 12.81 -3 9 1 586.44 11.24 -2 9 1 4439.10 56.03 -1 9 1 407.83 8.62 0 9 1 1018.17 13.39 1 9 1 643.52 7.00 2 9 1 741.98 13.27 3 9 1 137.85 4.17 4 9 1 758.64 15.14 5 9 1 86.54 6.37 -5 10 1 -0.64 6.02 -4 10 1 431.58 10.56 -3 10 1 917.85 17.70 -2 10 1 42.25 5.96 -1 10 1 1033.35 18.16 0 10 1 1696.13 22.80 1 10 1 523.52 8.96 2 10 1 23.75 3.26 3 10 1 867.27 13.16 4 10 1 59.10 5.21 5 10 1 50.71 6.60 -5 11 1 490.21 12.38 -4 11 1 54.32 8.61 -3 11 1 46.73 7.36 -2 11 1 57.71 4.07 -1 11 1 342.15 10.68 0 11 1 8.04 3.91 1 11 1 4752.00 69.76 2 11 1 24.87 3.44 3 11 1 504.21 13.80 4 11 1 22.31 4.75 5 11 1 59.47 10.05 -5 12 1 5.23 5.22 -4 12 1 24.89 3.79 -3 12 1 861.15 12.41 -2 12 1 49.24 3.98 -1 12 1 591.50 14.27 0 12 1 5.95 6.85 1 12 1 97.11 7.61 2 12 1 16.58 3.28 3 12 1 1522.38 19.25 4 12 1 6.32 6.30 5 12 1 22.45 4.46 -4 13 1 165.29 8.88 -3 13 1 1193.92 19.19 -2 13 1 69.76 3.57 -1 13 1 786.23 21.26 0 13 1 152.09 4.92 1 13 1 415.68 7.48 2 13 1 26.71 2.87 3 13 1 20.85 2.70 4 13 1 252.52 12.98 -4 14 1 1.52 4.03 -3 14 1 406.18 8.26 -2 14 1 22.31 9.20 -1 14 1 656.00 17.86 0 14 1 19.27 2.53 1 14 1 50.72 6.63 2 14 1 663.40 14.48 3 14 1 3.59 4.45 4 14 1 105.42 6.21 -4 15 1 331.02 9.66 -3 15 1 189.51 5.77 -2 15 1 193.55 10.21 -1 15 1 161.37 9.49 0 15 1 1095.22 27.62 1 15 1 55.81 3.60 2 15 1 20.35 9.14 3 15 1 66.78 3.95 4 15 1 37.28 3.54 -4 16 1 -3.11 7.26 -3 16 1 11.50 3.69 -2 16 1 463.28 22.70 -1 16 1 197.02 14.16 0 16 1 12.45 13.66 1 16 1 8.53 13.08 2 16 1 872.34 27.71 3 16 1 25.17 5.17 4 16 1 118.93 12.83 -3 17 1 18.65 7.40 -2 17 1 416.60 16.49 -1 17 1 -3.75 12.21 0 17 1 167.18 13.95 1 17 1 289.61 15.07 2 17 1 173.26 13.06 3 17 1 126.32 13.30 -3 18 1 63.65 8.86 -2 18 1 1.76 12.00 -1 18 1 109.47 12.88 0 18 1 996.53 55.95 1 18 1 391.05 18.96 2 18 1 123.36 10.40 3 18 1 101.65 31.35 -2 19 1 300.85 15.90 -1 19 1 154.68 6.67 0 19 1 14.73 10.01 1 19 1 36.27 8.93 2 19 1 67.86 21.69 -2 20 1 19.01 9.16 -1 20 1 200.10 19.91 0 20 1 23.94 8.96 1 20 1 -8.44 14.97 2 20 1 60.68 9.09 -1 21 1 19.43 9.66 0 21 1 66.20 26.23 1 21 1 68.49 23.74 -6 0 2 19.44 8.93 -4 0 2 2560.98 36.45 -2 0 2 1294.76 16.61 2 0 2 3074.17 58.70 4 0 2 179.02 8.87 6 0 2 1051.98 54.76 -6 1 2 30.10 5.42 -5 1 2 6.45 4.45 -4 1 2 10.17 4.12 -3 1 2 -5.86 3.91 -2 1 2 7812.04 95.34 -1 1 2 6266.10 94.80 1 1 2 1838.61 228.79 2 1 2 67.85 3.34 3 1 2 122.53 4.73 4 1 2 1042.31 21.19 5 1 2 466.70 11.08 6 1 2 288.77 12.16 -6 2 2 69.40 8.11 -5 2 2 66.20 5.75 -4 2 2 16.30 2.62 -3 2 2 1378.15 17.57 -2 2 2 5759.41 50.57 -1 2 2 2869.95 47.95 0 2 2 4228.20 136.71 1 2 2 141.23 19.84 2 2 2 344.99 6.61 3 2 2 14.14 5.57 4 2 2 -3.49 14.25 5 2 2 17.97 4.08 6 2 2 72.52 4.76 -6 3 2 87.73 8.54 -5 3 2 20.56 2.97 -4 3 2 10.72 3.92 -3 3 2 182.61 7.01 -2 3 2 160.22 4.82 -1 3 2 111.93 17.32 0 3 2 520.08 37.12 1 3 2 6299.09 113.68 2 3 2 365.69 7.69 3 3 2 61.34 5.60 4 3 2 16.92 6.02 5 3 2 33.48 5.90 6 3 2 512.96 10.78 -6 4 2 23.91 3.50 -5 4 2 82.97 5.22 -4 4 2 415.85 9.77 -3 4 2 1372.93 21.60 -2 4 2 326.95 8.98 -1 4 2 147.57 10.84 0 4 2 71.35 91.62 2 4 2 91.30 6.47 3 4 2 475.60 10.73 4 4 2 576.41 12.40 5 4 2 704.85 14.70 6 4 2 17.15 4.98 -6 5 2 107.99 6.83 -5 5 2 283.97 9.64 -4 5 2 175.17 7.28 -3 5 2 986.05 25.15 -2 5 2 18.00 4.40 -1 5 2 2740.00 59.00 0 5 2 520.04 17.55 1 5 2 4207.53 77.53 2 5 2 238.35 4.87 3 5 2 2891.17 39.30 4 5 2 686.95 17.87 5 5 2 112.36 8.51 6 5 2 42.43 13.10 -5 6 2 8.02 5.02 -4 6 2 137.47 6.81 -3 6 2 131.43 5.87 -2 6 2 185.53 5.77 -1 6 2 2296.20 30.86 0 6 2 97.83 7.13 1 6 2 2269.84 31.02 2 6 2 37.71 4.56 3 6 2 1082.47 17.98 4 6 2 11.10 8.69 5 6 2 98.20 7.37 -5 7 2 5.49 6.23 -4 7 2 214.75 7.69 -3 7 2 1009.89 16.53 -2 7 2 703.87 17.81 -1 7 2 424.02 8.21 0 7 2 34.73 3.12 1 7 2 2680.43 28.59 2 7 2 1892.87 25.05 3 7 2 567.66 13.29 4 7 2 227.43 9.16 5 7 2 64.34 12.42 -5 8 2 22.43 8.26 -4 8 2 612.32 16.21 -3 8 2 19.11 4.11 -2 8 2 16.28 3.86 -1 8 2 5076.01 88.67 0 8 2 178.67 7.80 1 8 2 1465.59 14.94 2 8 2 930.05 11.63 3 8 2 108.48 7.69 4 8 2 -5.53 8.04 5 8 2 28.10 5.36 -5 9 2 51.15 6.87 -4 9 2 107.03 8.40 -3 9 2 5.09 5.19 -2 9 2 1913.45 26.57 -1 9 2 313.22 10.22 0 9 2 -18.23 16.78 1 9 2 847.75 12.20 2 9 2 166.50 5.94 3 9 2 417.13 14.45 4 9 2 1025.64 33.74 5 9 2 27.46 4.84 -5 10 2 359.70 9.61 -4 10 2 24.64 4.27 -3 10 2 29.54 5.91 -2 10 2 7.20 4.43 -1 10 2 246.04 8.74 0 10 2 148.67 6.41 1 10 2 1988.18 24.41 2 10 2 2632.15 25.14 3 10 2 185.28 6.08 4 10 2 11.07 6.74 5 10 2 16.63 3.86 -5 11 2 13.23 5.64 -4 11 2 30.07 5.27 -3 11 2 104.60 8.47 -2 11 2 37.32 4.42 -1 11 2 103.30 6.47 0 11 2 1006.13 17.86 1 11 2 830.45 12.52 2 11 2 638.61 14.34 3 11 2 2774.11 45.10 4 11 2 11.35 4.54 5 11 2 29.79 4.51 -5 12 2 15.78 5.29 -4 12 2 14.19 5.90 -3 12 2 746.69 13.08 -2 12 2 1602.53 38.75 -1 12 2 295.70 10.40 0 12 2 149.26 10.88 1 12 2 245.49 7.41 2 12 2 430.74 9.52 3 12 2 157.57 5.56 4 12 2 50.60 4.99 5 12 2 15.00 5.25 -4 13 2 17.68 2.57 -3 13 2 120.12 5.48 -2 13 2 373.38 13.28 -1 13 2 365.21 13.84 0 13 2 271.18 9.66 1 13 2 232.32 6.67 2 13 2 274.46 7.54 3 13 2 233.10 15.41 4 13 2 46.72 5.02 -4 14 2 804.61 14.86 -3 14 2 431.85 14.73 -2 14 2 86.11 9.14 -1 14 2 17.89 13.23 0 14 2 106.46 7.17 1 14 2 78.23 6.11 2 14 2 162.28 6.69 3 14 2 254.31 8.10 4 14 2 51.21 4.75 -4 15 2 15.63 3.95 -3 15 2 59.91 4.40 -2 15 2 1051.34 26.19 -1 15 2 192.33 29.10 0 15 2 97.38 13.78 1 15 2 702.69 17.75 2 15 2 159.10 10.46 3 15 2 19.14 4.12 4 15 2 951.82 17.01 -4 16 2 31.97 3.51 -3 16 2 16.47 5.80 -2 16 2 833.35 40.74 -1 16 2 978.35 30.28 0 16 2 -12.16 10.01 1 16 2 29.42 4.50 2 16 2 295.44 19.90 3 16 2 13.61 4.05 4 16 2 31.32 3.33 -3 17 2 32.94 4.92 -2 17 2 164.55 11.84 -1 17 2 7.26 13.56 0 17 2 242.58 8.68 1 17 2 146.82 5.67 2 17 2 266.98 9.65 3 17 2 22.22 3.79 -3 18 2 327.89 38.86 -2 18 2 126.74 11.66 -1 18 2 7.33 7.19 0 18 2 114.70 11.87 1 18 2 55.52 17.91 2 18 2 26.11 10.28 3 18 2 115.09 6.63 -2 19 2 24.15 7.98 -1 19 2 540.47 22.51 0 19 2 21.03 10.79 1 19 2 57.15 9.55 2 19 2 89.34 21.21 -2 20 2 51.14 11.74 -1 20 2 633.14 27.23 0 20 2 90.48 10.66 1 20 2 213.45 24.22 2 20 2 17.59 10.14 -1 21 2 30.93 8.47 0 21 2 40.65 8.63 1 21 2 444.02 36.85 -5 0 3 1118.18 20.08 -3 0 3 2639.60 33.07 -1 0 3 5175.49 248.23 1 0 3 4108.56 97.80 3 0 3 1783.58 46.11 5 0 3 234.62 19.70 -6 1 3 12.17 4.53 -5 1 3 67.57 3.88 -4 1 3 21.66 2.56 -3 1 3 306.23 6.10 -2 1 3 266.06 4.88 -1 1 3 627.55 14.96 0 1 3 1265.96 33.58 1 1 3 1183.95 29.13 2 1 3 -10.22 12.03 3 1 3 2707.65 46.90 4 1 3 24.81 4.78 5 1 3 131.69 6.37 6 1 3 670.14 17.79 -6 2 3 617.54 33.97 -5 2 3 8.00 3.40 -4 2 3 116.53 7.08 -3 2 3 57.10 4.82 -2 2 3 2273.16 31.75 0 2 3 193.06 49.59 1 2 3 682.60 17.07 2 2 3 -11.70 10.37 3 2 3 39.29 6.86 4 2 3 394.62 15.43 5 2 3 159.80 7.41 6 2 3 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8.11 0 7 11 736.74 20.31 1 7 11 59.77 14.71 2 7 11 34.27 6.49 3 7 11 28.93 6.74 4 7 11 22.29 5.22 -4 8 11 14.55 8.05 -3 8 11 271.93 8.97 -2 8 11 378.06 17.63 -1 8 11 78.14 6.42 0 8 11 131.79 12.13 1 8 11 645.67 15.14 2 8 11 94.14 10.03 3 8 11 291.35 12.87 4 8 11 156.12 8.97 -4 9 11 15.25 3.75 -3 9 11 181.51 12.45 -2 9 11 59.04 5.56 -1 9 11 297.14 10.31 0 9 11 9.16 5.15 1 9 11 148.77 7.85 2 9 11 74.02 9.15 3 9 11 540.36 19.26 4 9 11 115.35 7.82 -4 10 11 314.11 14.18 -3 10 11 50.99 5.37 -2 10 11 16.12 6.78 -1 10 11 1122.15 35.47 0 10 11 2566.19 43.58 1 10 11 63.17 5.88 2 10 11 251.78 14.90 3 10 11 24.76 4.66 -3 11 11 132.74 7.91 -2 11 11 81.52 8.68 -1 11 11 832.56 22.44 0 11 11 391.42 22.72 1 11 11 23.83 4.20 2 11 11 69.48 8.62 3 11 11 134.48 13.49 -3 12 11 270.10 15.47 -2 12 11 590.56 13.17 -1 12 11 309.17 11.39 0 12 11 195.73 16.19 1 12 11 6.46 6.29 2 12 11 276.52 23.27 3 12 11 139.10 13.93 -3 13 11 52.38 5.90 -2 13 11 133.25 9.55 -1 13 11 103.75 7.16 0 13 11 90.56 14.62 1 13 11 15.36 3.31 2 13 11 176.18 7.31 3 13 11 122.62 8.19 -2 14 11 151.94 7.09 -1 14 11 12.34 4.14 0 14 11 123.49 6.88 1 14 11 373.72 10.83 2 14 11 6.55 5.44 -2 15 11 12.14 2.73 -1 15 11 134.69 4.64 0 15 11 369.89 13.92 1 15 11 203.70 20.08 2 15 11 7.38 5.01 -1 16 11 172.04 5.78 0 16 11 35.13 4.70 1 16 11 67.97 4.94 -4 0 12 24.24 9.10 -2 0 12 66.27 12.41 0 0 12 984.32 30.02 2 0 12 291.27 14.69 4 0 12 6.32 16.27 -4 1 12 43.60 7.24 -3 1 12 656.65 14.95 -2 1 12 111.28 15.38 -1 1 12 307.98 36.15 0 1 12 1152.94 30.07 1 1 12 2099.53 48.25 2 1 12 2.96 10.23 3 1 12 458.20 21.40 4 1 12 212.98 18.05 -4 2 12 12.59 6.48 -3 2 12 3.20 8.06 -2 2 12 62.78 10.78 -1 2 12 289.36 17.49 0 2 12 7.92 7.82 1 2 12 761.99 22.54 2 2 12 6.22 10.88 3 2 12 639.15 25.49 4 2 12 338.42 18.04 -4 3 12 1259.55 36.04 -3 3 12 18.73 5.14 -2 3 12 1039.81 29.00 -1 3 12 545.32 15.48 0 3 12 293.46 12.00 1 3 12 938.36 48.29 2 3 12 1461.31 29.90 3 3 12 17.69 7.00 4 3 12 21.00 9.88 -4 4 12 51.23 9.21 -3 4 12 71.40 5.61 -2 4 12 98.82 8.09 -1 4 12 235.90 9.84 0 4 12 190.41 12.89 1 4 12 21.05 9.40 2 4 12 317.98 15.89 3 4 12 9.86 9.51 4 4 12 251.06 22.03 -4 5 12 447.20 16.48 -3 5 12 146.87 7.37 -2 5 12 227.31 10.77 -1 5 12 1576.49 21.19 0 5 12 1381.77 24.38 1 5 12 310.40 14.78 2 5 12 53.24 12.06 3 5 12 77.64 8.98 4 5 12 200.76 12.33 -4 6 12 137.47 7.37 -3 6 12 152.46 12.08 -2 6 12 284.97 13.95 -1 6 12 147.15 12.63 0 6 12 7.36 14.76 1 6 12 -10.41 10.35 2 6 12 11.20 10.14 3 6 12 -5.65 9.75 4 6 12 405.00 26.60 -4 7 12 14.75 6.51 -3 7 12 1067.87 23.32 -2 7 12 73.42 8.38 -1 7 12 1.56 6.55 0 7 12 509.41 16.62 1 7 12 563.24 20.45 2 7 12 23.79 10.70 3 7 12 1128.48 31.05 4 7 12 33.05 6.91 -4 8 12 8.21 4.88 -3 8 12 322.63 10.41 -2 8 12 18.19 5.51 -1 8 12 47.74 6.60 0 8 12 465.10 13.00 1 8 12 78.38 11.00 2 8 12 202.30 12.92 3 8 12 297.75 25.89 -3 9 12 24.76 7.37 -2 9 12 334.01 9.95 -1 9 12 1005.70 23.19 0 9 12 1326.65 35.87 1 9 12 314.08 14.21 2 9 12 16.45 9.73 3 9 12 11.97 5.79 -3 10 12 14.51 5.11 -2 10 12 10.79 6.73 -1 10 12 9.30 4.34 0 10 12 47.41 5.25 1 10 12 131.49 13.88 2 10 12 18.88 7.99 3 10 12 58.07 7.34 -3 11 12 12.37 3.75 -2 11 12 646.78 17.80 -1 11 12 23.32 9.61 0 11 12 28.47 6.06 1 11 12 -1.41 6.41 2 11 12 509.29 18.02 3 11 12 2.32 7.10 -3 12 12 20.45 3.55 -2 12 12 337.34 23.76 -1 12 12 10.28 5.08 0 12 12 60.42 6.23 1 12 12 19.79 4.20 2 12 12 7.10 7.42 3 12 12 28.05 6.02 -2 13 12 352.91 11.37 -1 13 12 257.57 12.39 0 13 12 780.38 26.91 1 13 12 557.27 18.26 2 13 12 58.94 8.57 -2 14 12 30.09 11.96 -1 14 12 3.50 6.02 0 14 12 620.04 16.80 1 14 12 30.85 4.51 2 14 12 99.15 7.34 -1 15 12 94.25 4.84 0 15 12 23.89 7.23 1 15 12 78.64 5.92 -3 0 13 525.94 22.59 -1 0 13 603.06 21.05 1 0 13 15.31 17.61 3 0 13 70.73 15.08 -4 1 13 27.15 6.77 -3 1 13 419.90 12.41 -2 1 13 5.40 11.00 -1 1 13 687.47 17.63 0 1 13 218.11 13.17 1 1 13 70.74 12.80 2 1 13 18.23 8.74 3 1 13 198.85 13.25 4 1 13 19.43 11.35 -4 2 13 13.33 5.72 -3 2 13 166.42 9.10 -2 2 13 118.13 11.97 -1 2 13 221.53 14.81 0 2 13 143.45 8.50 1 2 13 617.96 58.43 2 2 13 375.32 13.23 3 2 13 138.95 13.29 4 2 13 11.45 12.13 -4 3 13 600.19 33.36 -3 3 13 7.15 6.19 -2 3 13 195.97 13.03 -1 3 13 10.46 6.52 0 3 13 -11.83 15.65 1 3 13 314.55 27.23 2 3 13 9.43 6.74 3 3 13 26.24 9.37 4 3 13 92.18 18.69 -4 4 13 392.39 15.40 -3 4 13 3.38 6.61 -2 4 13 428.59 16.65 -1 4 13 -1.35 7.98 0 4 13 -8.34 13.63 1 4 13 45.93 7.20 2 4 13 16.88 10.56 3 4 13 30.89 6.69 4 4 13 352.14 22.77 -4 5 13 13.21 6.06 -3 5 13 5.72 6.24 -2 5 13 1.78 6.78 -1 5 13 38.38 6.99 0 5 13 190.92 11.36 1 5 13 85.71 10.35 2 5 13 176.91 20.69 3 5 13 82.16 8.73 4 5 13 308.63 16.27 -4 6 13 16.68 5.61 -3 6 13 506.08 12.80 -2 6 13 25.05 5.04 -1 6 13 611.62 14.14 0 6 13 715.38 31.35 1 6 13 168.24 12.00 2 6 13 25.48 7.36 3 6 13 71.92 13.36 -3 7 13 26.39 4.67 -2 7 13 23.33 4.22 -1 7 13 4.89 10.59 0 7 13 -1.02 17.57 1 7 13 129.48 16.09 2 7 13 562.15 20.29 3 7 13 -0.90 9.39 -3 8 13 713.77 28.53 -2 8 13 -1.31 4.85 -1 8 13 260.44 10.02 0 8 13 77.90 7.27 1 8 13 12.31 24.18 2 8 13 141.45 11.87 3 8 13 171.62 10.17 -3 9 13 16.19 5.01 -2 9 13 175.83 7.17 -1 9 13 34.55 5.27 0 9 13 127.04 9.04 1 9 13 173.36 11.62 2 9 13 36.57 9.67 3 9 13 12.14 6.09 -3 10 13 36.36 5.31 -2 10 13 340.00 15.37 -1 10 13 465.31 12.84 0 10 13 12.12 4.83 1 10 13 130.01 10.32 2 10 13 56.57 16.64 3 10 13 11.28 6.55 -2 11 13 63.25 9.76 -1 11 13 74.39 11.48 0 11 13 102.21 11.88 1 11 13 563.87 17.33 2 11 13 3.74 11.03 -2 12 13 365.78 12.06 -1 12 13 25.05 5.21 0 12 13 16.96 6.38 1 12 13 304.69 10.51 2 12 13 10.40 9.61 -2 13 13 39.41 10.23 -1 13 13 63.07 6.14 0 13 13 512.18 30.92 1 13 13 345.16 18.94 2 13 13 56.71 6.57 -1 14 13 107.39 11.23 0 14 13 170.88 8.23 1 14 13 27.72 6.00 -4 0 14 890.17 98.22 -2 0 14 198.00 19.17 0 0 14 125.10 13.41 2 0 14 101.64 16.64 -4 1 14 19.42 5.00 -3 1 14 18.69 4.35 -2 1 14 164.56 16.53 -1 1 14 482.41 13.41 0 1 14 20.65 6.08 1 1 14 275.37 15.11 2 1 14 436.11 20.60 3 1 14 106.75 11.97 -3 2 14 46.56 5.73 -2 2 14 24.43 7.70 -1 2 14 -11.81 7.87 0 2 14 18.09 5.68 1 2 14 405.01 17.15 2 2 14 51.22 8.89 3 2 14 33.45 8.81 -3 3 14 97.98 7.21 -2 3 14 531.09 16.59 -1 3 14 41.33 8.45 0 3 14 18.73 8.20 1 3 14 56.60 19.54 2 3 14 67.72 13.63 3 3 14 68.94 11.40 -3 4 14 1075.11 25.14 -2 4 14 62.62 7.69 -1 4 14 31.47 5.32 0 4 14 446.39 14.29 1 4 14 141.23 11.39 2 4 14 34.12 8.03 3 4 14 134.12 12.46 -3 5 14 32.19 7.51 -2 5 14 14.21 6.48 -1 5 14 55.81 6.31 0 5 14 34.49 9.08 1 5 14 434.39 36.74 2 5 14 19.40 8.32 3 5 14 15.94 9.41 -3 6 14 87.08 7.05 -2 6 14 55.43 7.12 -1 6 14 8.21 8.53 0 6 14 88.98 10.22 1 6 14 146.95 12.19 2 6 14 245.98 13.62 3 6 14 58.68 12.82 -3 7 14 108.58 8.26 -2 7 14 17.29 4.40 -1 7 14 190.11 15.39 0 7 14 13.51 9.66 1 7 14 66.16 9.35 2 7 14 8.00 10.21 3 7 14 72.22 8.36 -3 8 14 13.49 4.15 -2 8 14 283.55 8.79 -1 8 14 10.15 5.74 0 8 14 56.38 7.79 1 8 14 331.27 16.33 2 8 14 54.81 8.77 3 8 14 15.17 9.64 -3 9 14 56.68 5.67 -2 9 14 238.41 8.96 -1 9 14 150.73 8.44 0 9 14 268.61 14.80 1 9 14 26.19 5.75 2 9 14 22.00 7.38 -2 10 14 139.23 8.76 -1 10 14 471.61 21.53 0 10 14 243.42 11.45 1 10 14 189.93 12.00 2 10 14 68.34 8.90 -2 11 14 145.05 6.68 -1 11 14 12.53 8.37 0 11 14 18.84 6.27 1 11 14 -12.93 8.62 2 11 14 70.51 16.05 -1 12 14 169.59 11.81 0 12 14 12.16 4.92 1 12 14 17.12 4.89 -1 13 14 93.88 9.20 0 13 14 89.92 9.69 -3 0 15 497.75 21.96 -1 0 15 8.04 8.49 1 0 15 37.97 13.22 3 0 15 435.68 32.84 -3 1 15 35.03 5.60 -2 1 15 276.80 20.12 -1 1 15 8.39 6.58 0 1 15 288.40 25.86 1 1 15 104.39 11.50 2 1 15 209.68 14.27 3 1 15 73.36 10.85 -3 2 15 229.37 10.51 -2 2 15 117.82 10.32 -1 2 15 400.68 12.85 0 2 15 22.28 6.61 1 2 15 16.10 10.89 2 2 15 8.05 7.34 3 2 15 68.20 18.98 -3 3 15 519.64 33.06 -2 3 15 89.75 8.84 -1 3 15 566.24 16.30 0 3 15 60.44 10.70 1 3 15 17.83 7.87 2 3 15 125.20 16.20 3 3 15 198.73 29.72 -3 4 15 9.19 5.25 -2 4 15 138.18 10.08 -1 4 15 22.32 8.52 0 4 15 178.52 13.37 1 4 15 14.14 7.53 2 4 15 277.01 16.60 3 4 15 50.99 15.27 -3 5 15 139.15 9.17 -2 5 15 46.59 15.46 -1 5 15 187.94 10.48 0 5 15 24.08 5.05 1 5 15 91.74 10.54 2 5 15 261.80 15.26 3 5 15 9.51 7.73 -3 6 15 9.56 6.35 -2 6 15 27.87 7.43 -1 6 15 218.92 17.68 0 6 15 286.09 22.71 1 6 15 4.42 9.51 2 6 15 10.83 11.89 -2 7 15 957.39 47.59 -1 7 15 15.24 7.37 0 7 15 126.09 10.92 1 7 15 55.02 9.44 2 7 15 127.77 17.50 -2 8 15 45.27 6.26 -1 8 15 116.51 11.91 0 8 15 184.99 12.27 1 8 15 1.48 11.03 2 8 15 91.27 10.40 -2 9 15 94.69 5.71 -1 9 15 7.20 6.93 0 9 15 223.21 13.39 1 9 15 367.03 26.60 2 9 15 6.81 4.82 -1 10 15 19.66 6.16 0 10 15 122.26 10.81 1 10 15 307.30 43.91 -1 11 15 623.43 22.71 0 11 15 33.61 9.46 1 11 15 11.32 8.69 -2 0 16 286.06 31.58 0 0 16 986.89 52.68 2 0 16 -11.22 14.56 -2 1 16 136.23 8.86 -1 1 16 345.06 23.27 0 1 16 154.56 12.35 1 1 16 215.49 13.67 2 1 16 47.44 9.80 -2 2 16 30.17 7.26 -1 2 16 9.38 8.59 0 2 16 32.44 8.21 1 2 16 13.36 11.85 2 2 16 398.62 17.23 -2 3 16 418.70 20.38 -1 3 16 7.69 16.12 0 3 16 160.31 18.31 1 3 16 122.95 11.31 2 3 16 68.12 13.30 -2 4 16 26.63 4.54 -1 4 16 584.17 27.94 0 4 16 21.84 11.00 1 4 16 16.20 10.77 2 4 16 51.73 20.47 -2 5 16 54.43 7.17 -1 5 16 22.91 5.35 0 5 16 247.15 15.08 1 5 16 292.33 25.67 2 5 16 206.80 14.05 -2 6 16 612.46 23.68 -1 6 16 155.66 10.56 0 6 16 32.58 9.57 1 6 16 104.76 10.85 2 6 16 234.48 18.02 -2 7 16 22.70 6.97 -1 7 16 108.10 8.33 0 7 16 8.63 10.03 1 7 16 26.75 10.14 -1 8 16 64.38 8.36 0 8 16 53.47 7.88 1 8 16 17.89 11.59 -1 9 16 47.28 11.06 0 9 16 481.82 18.03 1 9 16 478.58 44.88 -1 0 17 635.54 34.18 1 0 17 12.85 8.99 -2 1 17 52.89 8.82 -1 1 17 19.64 9.44 0 1 17 164.65 13.90 1 1 17 84.61 11.03 -2 2 17 35.19 8.96 -1 2 17 114.32 12.11 0 2 17 209.95 15.27 1 2 17 108.06 12.29 -1 3 17 140.91 12.91 0 3 17 109.29 11.91 1 3 17 248.39 15.96 -1 4 17 25.18 8.69 0 4 17 671.41 26.63 1 4 17 323.51 26.52 -1 5 17 16.75 7.64 0 5 17 22.28 7.84 1 5 17 36.30 8.46 -1 6 17 219.42 22.81 0 6 17 12.39 8.16 0 7 17 216.53 14.76 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 78854 _olex2_submission_special_instructions ; No special instructions were received ; _olex2_exptl_crystal_mounting_method ; coated with Paratone oil and mounted onto a Nylon loop ;