data_15srv034 _audit_creation_date 2015-02-06 _audit_creation_method ; Olex2 1.2-beta (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _publ_contact_author_address ; Science site South Rd Durham ; _publ_contact_author_email d.s.yufit@durham.ac.uk _publ_contact_author_name 'Yufit, D.S.' _publ_contact_author_phone '' _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. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C12 H12 F N O6' _chemical_formula_sum 'C12 H12 F N O6' _chemical_formula_weight 285.23 _chemical_melting_point ? _chemical_oxdiff_formula 'C12 H12 F1 N1 O6' 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' 'F' 'F' 0.0171 0.0103 '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' _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_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.2398(3) _cell_length_b 8.5962(2) _cell_length_c 13.2556(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.089(2) _cell_angle_gamma 90.00 _cell_volume 1279.90(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4384 _cell_measurement_temperature 120.0 _cell_measurement_theta_max 30.8000 _cell_measurement_theta_min 2.3180 _exptl_absorpt_coefficient_mu 0.129 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.88384 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.11 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_unetI/netI 0.0433 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 18054 _diffrn_reflns_theta_full 28.99 _diffrn_reflns_theta_max 28.99 _diffrn_reflns_theta_min 2.33 _diffrn_ambient_temperature 120.0 _diffrn_detector CCD _diffrn_detector_area_resol_mean 16.1511 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 57.00 98.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 57.0000 90.0000 41 #__ type_ start__ end____ width___ exp.time_ 2 omega 68.00 96.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 178.0000 -30.0000 28 #__ type_ start__ end____ width___ exp.time_ 3 omega 51.00 90.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 -136.0000 -118.0000 39 #__ type_ start__ end____ width___ exp.time_ 4 omega -15.00 67.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 -100.0000 60.0000 82 #__ type_ start__ end____ width___ exp.time_ 5 omega 4.00 101.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 38.0000 -150.0000 97 #__ type_ start__ end____ width___ exp.time_ 6 omega -29.00 58.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 -77.0000 -60.0000 87 #__ type_ start__ end____ width___ exp.time_ 7 omega 53.00 92.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 57.0000 -120.0000 39 #__ type_ start__ end____ width___ exp.time_ 8 omega 32.00 58.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 -178.0000 60.0000 26 #__ type_ start__ end____ width___ exp.time_ 9 omega -43.00 54.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 -38.0000 90.0000 97 #__ type_ start__ end____ width___ exp.time_ 10 omega -1.00 24.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 77.0000 -120.0000 25 #__ type_ start__ end____ width___ exp.time_ 11 omega -1.00 99.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 28.9587 77.0000 0.0000 100 ; _diffrn_measurement_device '3-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0403786000 _diffrn_orient_matrix_UB_12 -0.0633437000 _diffrn_orient_matrix_UB_13 0.0035605000 _diffrn_orient_matrix_UB_21 0.0005451000 _diffrn_orient_matrix_UB_22 -0.0040583000 _diffrn_orient_matrix_UB_23 -0.0534293000 _diffrn_orient_matrix_UB_31 0.0485431000 _diffrn_orient_matrix_UB_32 0.0527220000 _diffrn_orient_matrix_UB_33 0.0001762000 _diffrn_radiation_collimation monochromator _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_source_type 'sealed tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 2472 _reflns_number_total 3404 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 31.44 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.303 _refine_diff_density_min -0.199 _refine_diff_density_rms 0.049 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 229 _refine_ls_number_reflns 3404 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0676 _refine_ls_R_factor_gt 0.0427 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.1900P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0929 _refine_ls_wR_factor_ref 0.1071 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _olex2_refinement_description ; ; _atom_sites_solution_hydrogens difmap _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_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags_posn F1 F 0.26102(7) 0.60661(9) 0.46763(7) 0.0269(2) Uani 1 d . . . O1 O 0.84473(10) 0.72902(14) 0.31698(11) 0.0424(3) Uani 1 d . . . O2 O 0.77140(11) 0.87353(16) 0.19604(9) 0.0431(3) Uani 1 d . . . O3 O 0.11703(10) 0.89522(13) 0.58703(9) 0.0332(3) Uani 1 d . . . O4 O 0.03692(9) 0.68657(12) 0.50701(9) 0.0291(3) Uani 1 d . . . O5 O 0.19799(10) 0.69553(13) 0.28250(9) 0.0375(3) Uani 1 d . . . O6 O 0.13392(9) 0.92567(12) 0.34011(8) 0.0276(3) Uani 1 d . . . N1 N 0.76291(12) 0.80348(15) 0.27625(11) 0.0307(3) Uani 1 d . . . C1 C 0.22745(12) 0.76236(16) 0.45920(11) 0.0217(3) Uani 1 d . . . C2 C 0.33286(13) 0.86429(18) 0.49215(12) 0.0235(3) Uani 1 d . . . C3 C 0.44203(12) 0.84079(16) 0.43134(11) 0.0207(3) Uani 1 d . . . C4 C 0.46135(13) 0.93264(17) 0.34662(12) 0.0242(3) Uani 1 d . . . C5 C 0.56495(13) 0.91821(18) 0.29409(12) 0.0254(3) Uani 1 d . . . C6 C 0.64931(13) 0.81116(17) 0.32749(11) 0.0237(3) Uani 1 d . . . C7 C 0.63175(14) 0.71463(17) 0.40915(12) 0.0257(3) Uani 1 d . . . C8 C 0.52763(13) 0.73008(18) 0.46040(12) 0.0246(3) Uani 1 d . . . C9 C 0.12153(12) 0.79099(17) 0.52722(11) 0.0236(3) Uani 1 d . . . C10 C -0.07370(14) 0.7094(2) 0.55865(15) 0.0326(4) Uani 1 d . . . C11 C 0.18551(12) 0.78767(17) 0.34883(12) 0.0235(3) Uani 1 d . . . C12 C 0.08052(17) 0.9625(2) 0.24109(13) 0.0340(4) Uani 1 d . . . H2A H 0.3496(14) 0.8396(19) 0.5627(14) 0.030(4) Uiso 1 d . . . H2B H 0.3088(15) 0.974(2) 0.4835(13) 0.033(5) Uiso 1 d . . . H4 H 0.4022(14) 1.0083(19) 0.3233(12) 0.028(4) Uiso 1 d . . . H5 H 0.5801(14) 0.981(2) 0.2379(13) 0.033(5) Uiso 1 d . . . H7 H 0.6898(15) 0.639(2) 0.4274(13) 0.035(5) Uiso 1 d . . . H8 H 0.5134(14) 0.6659(19) 0.5197(13) 0.027(4) Uiso 1 d . . . H10A H -0.1225(16) 0.619(2) 0.5416(14) 0.040(5) Uiso 1 d . . . H10B H -0.0601(17) 0.716(2) 0.6302(16) 0.048(6) Uiso 1 d . . . H10C H -0.1117(16) 0.809(2) 0.5319(15) 0.048(6) Uiso 1 d . . . H12A H 0.0251(17) 0.880(2) 0.2221(14) 0.044(5) Uiso 1 d . . . H12B H 0.1437(16) 0.969(2) 0.1929(14) 0.039(5) Uiso 1 d . . . H12C H 0.0421(19) 1.063(3) 0.2474(17) 0.066(7) Uiso 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 F1 0.0275(5) 0.0182(4) 0.0350(5) 0.0001(4) 0.0010(4) 0.0014(3) O1 0.0306(6) 0.0344(7) 0.0627(9) -0.0003(6) 0.0107(6) 0.0066(5) O2 0.0407(7) 0.0602(9) 0.0290(7) -0.0013(6) 0.0108(5) -0.0109(6) O3 0.0287(6) 0.0347(6) 0.0367(7) -0.0123(5) 0.0063(5) -0.0037(5) O4 0.0223(5) 0.0268(6) 0.0384(7) -0.0035(5) 0.0032(5) -0.0046(4) O5 0.0437(7) 0.0361(7) 0.0319(7) -0.0147(5) -0.0087(5) 0.0075(5) O6 0.0334(6) 0.0250(6) 0.0241(6) 0.0005(4) -0.0024(4) 0.0031(4) N1 0.0301(7) 0.0284(7) 0.0339(8) -0.0088(6) 0.0066(6) -0.0057(6) C1 0.0236(7) 0.0155(7) 0.0258(8) -0.0020(6) -0.0009(6) 0.0001(5) C2 0.0226(7) 0.0238(8) 0.0239(8) -0.0050(6) -0.0008(6) -0.0036(6) C3 0.0206(7) 0.0195(7) 0.0220(7) -0.0048(6) -0.0021(5) -0.0038(5) C4 0.0251(7) 0.0203(7) 0.0269(8) 0.0022(6) -0.0049(6) -0.0018(6) C5 0.0305(8) 0.0246(8) 0.0209(8) 0.0025(6) -0.0009(6) -0.0060(6) C6 0.0241(7) 0.0231(7) 0.0239(8) -0.0062(6) 0.0023(6) -0.0040(6) C7 0.0248(8) 0.0209(7) 0.0312(9) -0.0013(6) -0.0027(6) 0.0015(6) C8 0.0258(7) 0.0239(7) 0.0239(8) 0.0030(6) -0.0020(6) -0.0022(6) C9 0.0222(7) 0.0228(7) 0.0255(8) 0.0013(6) -0.0014(6) -0.0013(5) C10 0.0222(8) 0.0362(10) 0.0397(11) 0.0002(8) 0.0035(7) -0.0037(7) C11 0.0193(7) 0.0232(7) 0.0278(8) -0.0040(6) -0.0003(6) -0.0025(5) C12 0.0355(9) 0.0373(10) 0.0288(9) 0.0058(8) -0.0041(7) 0.0008(8) _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 F1 C1 1.3945(15) . ? O1 N1 1.2291(17) . ? O2 N1 1.2286(18) . ? O3 C9 1.1987(18) . ? O4 C9 1.3279(17) . ? O4 C10 1.4543(19) . ? O5 C11 1.1955(18) . ? O6 C11 1.3236(17) . ? O6 C12 1.4580(19) . ? N1 C6 1.4694(19) . ? C1 C2 1.5246(19) . ? C1 C9 1.539(2) . ? C1 C11 1.536(2) . ? C2 C3 1.506(2) . ? C2 H2A 0.970(18) . ? C2 H2B 0.985(18) . ? C3 C4 1.396(2) . ? C3 C8 1.397(2) . ? C4 C5 1.384(2) . ? C4 H4 0.973(16) . ? C5 C6 1.382(2) . ? C5 H5 0.942(18) . ? C6 C7 1.384(2) . ? C7 C8 1.381(2) . ? C7 H7 0.943(18) . ? C8 H8 0.979(17) . ? C10 H10A 0.971(19) . ? C10 H10B 0.96(2) . ? C10 H10C 1.02(2) . ? C12 H12A 0.97(2) . ? C12 H12B 0.97(2) . ? C12 H12C 0.97(2) . ? 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 O4 C10 115.61(12) . . ? C11 O6 C12 115.98(13) . . ? O1 N1 C6 117.98(14) . . ? O2 N1 O1 123.70(14) . . ? O2 N1 C6 118.31(13) . . ? F1 C1 C2 108.88(11) . . ? F1 C1 C9 108.63(11) . . ? F1 C1 C11 106.56(11) . . ? C2 C1 C9 110.48(12) . . ? C2 C1 C11 113.56(12) . . ? C11 C1 C9 108.56(11) . . ? C1 C2 H2A 105.8(10) . . ? C1 C2 H2B 108.0(10) . . ? C3 C2 C1 114.17(12) . . ? C3 C2 H2A 110.7(10) . . ? C3 C2 H2B 107.0(10) . . ? H2A C2 H2B 111.3(14) . . ? C4 C3 C2 120.54(13) . . ? C4 C3 C8 118.76(14) . . ? C8 C3 C2 120.67(14) . . ? C3 C4 H4 120.6(10) . . ? C5 C4 C3 120.82(14) . . ? C5 C4 H4 118.6(10) . . ? C4 C5 H5 121.7(10) . . ? C6 C5 C4 118.58(14) . . ? C6 C5 H5 119.7(10) . . ? C5 C6 N1 118.64(14) . . ? C5 C6 C7 122.28(14) . . ? C7 C6 N1 119.06(13) . . ? C6 C7 H7 119.6(11) . . ? C8 C7 C6 118.34(14) . . ? C8 C7 H7 122.0(11) . . ? C3 C8 H8 118.3(9) . . ? C7 C8 C3 121.15(14) . . ? C7 C8 H8 120.5(9) . . ? O3 C9 O4 126.27(14) . . ? O3 C9 C1 123.99(13) . . ? O4 C9 C1 109.71(12) . . ? O4 C10 H10A 105.5(11) . . ? O4 C10 H10B 111.4(12) . . ? O4 C10 H10C 107.8(11) . . ? H10A C10 H10B 110.3(16) . . ? H10A C10 H10C 111.4(15) . . ? H10B C10 H10C 110.2(17) . . ? O5 C11 O6 126.32(15) . . ? O5 C11 C1 124.51(14) . . ? O6 C11 C1 109.17(12) . . ? O6 C12 H12A 108.2(11) . . ? O6 C12 H12B 108.4(11) . . ? O6 C12 H12C 106.6(13) . . ? H12A C12 H12B 110.2(16) . . ? H12A C12 H12C 112.9(17) . . ? H12B C12 H12C 110.3(17) . . ? 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 O3 C9 C1 F1 129.90(15) . . . . ? O4 C9 C1 F1 -51.87(15) . . . . ? O5 C11 C1 F1 -10.20(19) . . . . ? O6 C11 C1 F1 169.55(11) . . . . ? C1 C2 C3 C8 -89.91(16) . . . . ? C2 C1 C9 O3 10.5(2) . . . . ? C2 C1 C9 O4 -171.24(12) . . . . ? C2 C1 C11 O5 109.67(17) . . . . ? C2 C1 C11 O6 -70.58(15) . . . . ? C3 C2 C1 F1 59.21(16) . . . . ? C3 C2 C1 C9 178.43(12) . . . . ? C3 C2 C1 C11 -59.33(17) . . . . ? C5 C6 N1 O1 167.22(13) . . . . ? C5 C6 N1 O2 -11.7(2) . . . . ? C7 C6 N1 O1 -10.9(2) . . . . ? C7 C6 N1 O2 170.18(14) . . . . ? C9 C1 C11 O5 -127.03(16) . . . . ? C9 C1 C11 O6 52.72(15) . . . . ? C11 C1 C9 O3 -114.61(16) . . . . ? C11 C1 C9 O4 63.63(15) . . . . ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -1 0 2 0.0740 -1.0000 0.0000 2.0000 -0.0333 -0.1074 -0.0482 1 0 -2 0.0740 1.0000 -0.0000 -2.0000 0.0333 0.1074 0.0482 -1 1 -2 0.0891 -1.0000 1.0000 -2.0000 -0.1108 0.1023 0.0038 1 -1 2 0.0891 1.0000 -1.0000 2.0000 0.1108 -0.1023 -0.0038 -2 0 -1 0.0909 -2.0000 -0.0000 -1.0000 -0.0843 0.0523 -0.0973 2 0 1 0.0909 2.0000 0.0000 1.0000 0.0843 -0.0523 0.0973 -1 -1 -2 0.0641 -1.0000 -1.0000 -2.0000 0.0158 0.1104 -0.1016 1 1 2 0.0641 1.0000 1.0000 2.0000 -0.0158 -0.1104 0.1016 0 -1 0 0.0978 -0.0000 -1.0000 0.0000 0.0633 0.0041 -0.0527 0 1 0 0.0978 0.0000 1.0000 -0.0000 -0.0633 -0.0041 0.0527 -1 0 -2 0.0537 -1.0000 -0.0000 -2.0000 -0.0475 0.1063 -0.0489 1 0 2 0.0537 1.0000 0.0000 2.0000 0.0475 -0.1063 0.0489 _olex2_submission_special_instructions 'No special instructions were received'