data_9330sad _publ_requested_journal 'test 9330' _publ_section_title ; ? Title ; loop_ _publ_author_name _publ_author_address 'Garazi Talavera ' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Manuel ALcarazo' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'J\"org Rust' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Christian W. Lehmann' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; _audit_block_code TAH-TA-519-01 _audit_creation_date 2015-04-22 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_phone ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. 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 ; Title ; _chemical_formula_moiety 'C16 H25 N2 O2, Sb F6' _chemical_formula_sum 'C16 H25 F6 N2 O2 S Sb' _chemical_formula_weight 545.19 _chemical_absolute_configuration rmad _chemical_compound_source dichlormethane _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 0.0181 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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M P212121 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 9.0118(3) _cell_length_b 9.0638(3) _cell_length_c 26.0781(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2130.09(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6042 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 Sb1 Sb -0.97896(6) -0.02402(6) -0.61353(2) 0.03209(17) Uani 1 1 d . . . . . S1 S -0.7476(2) -0.6056(2) -0.67926(8) 0.0387(5) Uani 1 1 d . . . . . F1 F -1.1403(6) -0.1249(6) -0.58637(18) 0.0475(12) Uani 1 1 d . . . . . F2 F -1.0682(6) 0.1540(5) -0.59708(18) 0.0482(13) Uani 1 1 d . . . . . F3 F -1.0717(6) -0.0227(6) -0.67757(17) 0.0472(11) Uani 1 1 d . . . . . F4 F -0.8211(6) 0.0823(6) -0.6409(2) 0.0526(13) Uani 1 1 d . . . . . F5 F -0.8883(6) -0.2017(5) -0.63088(19) 0.0473(12) Uani 1 1 d . . . . . F6 F -0.8861(6) -0.0279(6) -0.54966(18) 0.0562(13) Uani 1 1 d . . . . . O2 O -0.5137(7) -0.1031(5) -0.66162(17) 0.0362(12) Uani 1 1 d . . . . . O1 O -0.4757(7) -0.1621(6) -0.7447(2) 0.0455(14) Uani 1 1 d . . . . . N1 N -0.8754(7) -0.5311(8) -0.5858(2) 0.0342(14) Uani 1 1 d . . . . . N2 N -1.0296(7) -0.5233(8) -0.6507(2) 0.0335(13) Uani 1 1 d . . . . . C1 C -0.8883(9) -0.5482(9) -0.6371(3) 0.0316(18) Uani 1 1 d . . . . . C2 C -1.0138(9) -0.4916(8) -0.5671(3) 0.0367(17) Uani 1 1 d . . . . . C3 C -1.1096(8) -0.4896(8) -0.6069(3) 0.0359(17) Uani 1 1 d . . . . . C4 C -1.0451(12) -0.4570(11) -0.5119(3) 0.057(3) Uani 1 1 d . . . . . H4A H -1.0070 -0.5367 -0.4902 0.085 Uiso 1 1 calc GR . . . . H4B H -1.1524 -0.4474 -0.5068 0.085 Uiso 1 1 calc GR . . . . H4C H -0.9964 -0.3641 -0.5026 0.085 Uiso 1 1 calc GR . . . . C5 C -1.2720(9) -0.4584(10) -0.6058(4) 0.050(2) Uani 1 1 d . . . . . H5A H -1.3130 -0.4890 -0.5727 0.075 Uiso 1 1 calc GR . . . . H5B H -1.3212 -0.5131 -0.6334 0.075 Uiso 1 1 calc GR . . . . H5C H -1.2886 -0.3524 -0.6106 0.075 Uiso 1 1 calc GR . . . . C6 C -0.7297(11) -0.5464(11) -0.5590(3) 0.051(2) Uani 1 1 d . . . . . H6 H -0.6583 -0.5814 -0.5857 0.061 Uiso 1 1 calc R . . . . C7 C -0.7361(12) -0.6685(11) -0.5193(3) 0.055(3) Uani 1 1 d . . . . . H7A H -0.8030 -0.6395 -0.4915 0.083 Uiso 1 1 calc GR . . . . H7B H -0.6365 -0.6859 -0.5055 0.083 Uiso 1 1 calc GR . . . . H7C H -0.7730 -0.7591 -0.5354 0.083 Uiso 1 1 calc GR . . . . C8 C -0.6736(12) -0.3995(11) -0.5423(4) 0.055(3) Uani 1 1 d . . . . . H8A H -0.6787 -0.3302 -0.5711 0.083 Uiso 1 1 calc GR . . . . H8B H -0.5705 -0.4088 -0.5308 0.083 Uiso 1 1 calc GR . . . . H8C H -0.7348 -0.3626 -0.5140 0.083 Uiso 1 1 calc GR . . . . C9 C -1.0785(9) -0.5266(9) -0.7058(3) 0.0385(17) Uani 1 1 d . . . . . H9 H -0.9861 -0.5250 -0.7270 0.046 Uiso 1 1 calc R . . . . C10 C -1.1650(12) -0.3908(10) -0.7199(3) 0.050(2) Uani 1 1 d . . . . . H10A H -1.2630 -0.3944 -0.7036 0.074 Uiso 1 1 calc GR . . . . H10B H -1.1769 -0.3864 -0.7572 0.074 Uiso 1 1 calc GR . . . . H10C H -1.1116 -0.3030 -0.7081 0.074 Uiso 1 1 calc GR . . . . C11 C -1.1550(11) -0.6701(10) -0.7173(3) 0.047(2) Uani 1 1 d . . . . . H11A H -1.0927 -0.7523 -0.7058 0.070 Uiso 1 1 calc GR . . . . H11B H -1.1716 -0.6783 -0.7544 0.070 Uiso 1 1 calc GR . . . . H11C H -1.2505 -0.6733 -0.6994 0.070 Uiso 1 1 calc GR . . . . C12 C -0.6601(9) -0.4426(9) -0.6859(3) 0.0354(19) Uani 1 1 d . . . . . C13 C -0.5940(9) -0.3301(9) -0.6902(3) 0.0349(17) Uani 1 1 d . . . . . C14 C -0.5211(9) -0.1904(8) -0.7018(3) 0.0364(17) Uani 1 1 d . . . . . C15 C -0.4541(10) 0.0430(9) -0.6714(3) 0.042(2) Uani 1 1 d . . . . . H15A H -0.5191 0.0979 -0.6954 0.050 Uiso 1 1 calc R . . . . H15B H -0.3537 0.0361 -0.6866 0.050 Uiso 1 1 calc R . . . . C16 C -0.4481(10) 0.1184(10) -0.6207(3) 0.049(2) Uani 1 1 d . . . . . H16A H -0.4121 0.2196 -0.6253 0.073 Uiso 1 1 calc GR . . . . H16B H -0.3806 0.0647 -0.5979 0.073 Uiso 1 1 calc GR . . . . H16C H -0.5476 0.1206 -0.6056 0.073 Uiso 1 1 calc GR . . . . 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 Sb1 0.0362(3) 0.0269(3) 0.0332(3) 0.00170(18) 0.0015(2) -0.00293(17) S1 0.0404(11) 0.0307(11) 0.0451(11) -0.0028(9) 0.0073(9) -0.0032(8) F1 0.045(3) 0.041(3) 0.056(3) 0.002(2) 0.007(2) -0.004(2) F2 0.060(3) 0.038(3) 0.047(3) -0.005(2) 0.009(2) -0.001(2) F3 0.055(3) 0.045(3) 0.043(2) -0.002(2) -0.004(2) 0.003(2) F4 0.051(3) 0.045(3) 0.062(3) 0.007(3) 0.005(2) -0.010(2) F5 0.047(3) 0.036(3) 0.059(3) 0.007(2) 0.003(2) 0.004(2) F6 0.062(3) 0.061(3) 0.046(3) 0.005(3) -0.008(2) -0.005(3) O2 0.045(3) 0.030(3) 0.034(2) -0.004(2) 0.002(3) -0.006(3) O1 0.054(4) 0.041(3) 0.042(3) -0.001(2) 0.012(3) -0.010(3) N1 0.035(3) 0.031(4) 0.037(3) 0.003(3) -0.004(3) 0.001(3) N2 0.033(3) 0.030(3) 0.038(3) 0.000(3) -0.006(3) -0.002(3) C1 0.035(4) 0.030(5) 0.030(4) 0.004(3) -0.003(3) -0.005(3) C2 0.050(5) 0.025(4) 0.035(4) 0.000(3) 0.003(3) -0.002(4) C3 0.036(4) 0.020(4) 0.052(5) 0.003(4) 0.006(3) -0.004(3) C4 0.076(7) 0.054(6) 0.041(5) -0.004(4) 0.013(4) -0.010(5) C5 0.037(5) 0.039(5) 0.075(6) -0.001(5) 0.007(4) -0.002(4) C6 0.056(6) 0.051(6) 0.045(5) -0.001(4) -0.019(4) -0.001(5) C7 0.076(7) 0.044(6) 0.046(5) 0.014(4) -0.013(5) 0.016(5) C8 0.057(6) 0.052(6) 0.057(6) 0.000(5) -0.022(5) -0.008(5) C9 0.045(4) 0.036(4) 0.035(4) 0.003(4) -0.010(3) 0.001(4) C10 0.075(7) 0.029(5) 0.045(5) 0.004(4) -0.008(5) 0.008(4) C11 0.064(6) 0.037(5) 0.039(5) -0.004(4) -0.013(4) -0.006(4) C12 0.036(5) 0.035(5) 0.035(4) -0.004(3) 0.003(3) 0.003(4) C13 0.035(4) 0.033(5) 0.037(4) -0.003(3) 0.005(3) 0.001(4) C14 0.033(4) 0.035(4) 0.041(4) 0.007(3) 0.004(4) 0.004(3) C15 0.043(5) 0.038(5) 0.045(4) 0.001(4) 0.002(4) -0.019(4) C16 0.054(5) 0.046(5) 0.048(5) 0.002(4) -0.001(4) -0.009(4) _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. ; _exptl_special_details ; Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75 ;