data_21dub_vj02_2 _audit_creation_date 2022-03-29 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelx_SHELXL_version_number '2018/3' loop_ _audit_author_name _audit_author_email _audit_author_address 'Josef, V.' nena.josef@fau.de ; OC1-Dube DCP ; 'Hampel, F.' ? ? _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _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. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.5(C26 H20 N4 O2 S2)' _chemical_formula_sum 'C13 H10 N2 O S' _chemical_formula_weight 242.29 _chemical_melting_point ? _chemical_oxdiff_formula 'C11 H10 N O' 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' 'S' 'S' 0.3331 0.5567 '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 62 _space_group_name_H-M_alt 'P n m a' _space_group_name_Hall '-P 2ac 2n' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 14.7305(10) _cell_length_b 6.4680(7) _cell_length_c 11.7910(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1123.41(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1161 _cell_measurement_temperature 153.00(10) _cell_measurement_theta_max 71.3110 _cell_measurement_theta_min 4.7780 _shelx_estimated_absorpt_T_max 0.808 _shelx_estimated_absorpt_T_min 0.500 _exptl_absorpt_coefficient_mu 2.420 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.654 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear orangish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier orangish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.433 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 504 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 9 0 -2 0.1129 1 -4 -2 0.0916 -7 -3 0 0.0746 -1 4 2 0.1206 2 4 2 0.1226 -2 -1 -7 0.0462 2 1 7 0.0462 -8 2 1 0.1636 _exptl_crystal_recrystallization_method 'The material was recrystallised from a mixture of n-Heptane and DCM by solvent layering' _exptl_crystal_size_max 0.333 _exptl_crystal_size_mid 0.259 _exptl_crystal_size_min 0.092 loop_ _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 9.3126 0.1768 -1.6940 0.3570 -0.5212 0.7752 0.8448 -4.0268 -2.0562 -0.4006 0.5796 0.7096 -7.0676 -2.8257 0.0190 -0.5592 0.8129 -0.1627 -0.9057 4.0228 2.0659 0.3979 -0.5758 -0.7142 1.7566 4.0363 1.5642 0.4961 -0.7190 -0.4868 -1.7588 -0.6981 -7.4104 -0.9214 -0.2742 0.2753 1.7588 0.6981 7.4104 0.9214 0.2742 -0.2753 -7.7317 2.3829 1.1866 -0.1743 -0.0500 -0.9834 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0376 _diffrn_reflns_av_unetI/netI 0.0392 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2355 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.320 _diffrn_reflns_theta_min 4.804 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 153.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.6144 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -36.00 -6.00 1.00 1.00 -- -42.06 125.00 90.00 30 2 \w -62.00 25.00 1.00 1.00 -- -42.06 57.00 60.00 87 3 \w 126.00 165.00 1.00 1.00 -- 102.55 125.00-150.00 39 4 \w 95.00 175.00 1.00 1.00 -- 102.55 125.00 -30.00 80 5 \w 138.00 165.00 1.00 1.00 -- 102.55 125.00 60.00 27 6 \w 100.00 134.00 1.00 1.00 -- 102.55 125.00 60.00 34 7 \w 103.00 134.00 1.00 1.00 -- 102.55 125.00 120.00 31 8 \w 94.00 125.00 1.00 1.00 -- 102.55 125.00-150.00 31 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0564467000 _diffrn_orient_matrix_UB_12 0.0574357000 _diffrn_orient_matrix_UB_13 0.1055332000 _diffrn_orient_matrix_UB_21 -0.0407801000 _diffrn_orient_matrix_UB_22 -0.1852440000 _diffrn_orient_matrix_UB_23 0.0641319000 _diffrn_orient_matrix_UB_31 0.0780970000 _diffrn_orient_matrix_UB_32 -0.1380441000 _diffrn_orient_matrix_UB_33 -0.0426846000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1027 _reflns_number_total 1148 _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 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _refine_diff_density_max 0.240 _refine_diff_density_min -0.358 _refine_diff_density_rms 0.061 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 107 _refine_ls_number_reflns 1148 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0502 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.9014P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1202 _refine_ls_wR_factor_ref 0.1248 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5) 3.a Aromatic/amide H refined with riding coordinates: C1(H1), C23(H23), C16(H16), C17(H17), C15(H15), C14(H14) 3.b Idealised Me refined as rotating group: C26(H26A,H26B,H26C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 S12 S 0.67808(5) 0.250000 0.61054(7) 0.0346(3) Uani 1 2 d S T P . . O20 O 0.44160(16) 0.250000 0.4672(2) 0.0421(7) Uani 1 2 d S T P . . N24 N 0.8357(2) 0.250000 0.2282(2) 0.0393(8) Uani 1 2 d S T P . . N22 N 0.7941(2) 0.250000 0.4095(2) 0.0399(8) Uani 1 2 d S T P . . C18 C 0.5019(2) 0.250000 0.6562(3) 0.0306(7) Uani 1 2 d S T P . . C25 C 0.7431(2) 0.250000 0.2268(3) 0.0342(8) Uani 1 2 d S T P . . C21 C 0.7177(2) 0.250000 0.3400(3) 0.0334(8) Uani 1 2 d S T P . . C1 C 0.6275(2) 0.250000 0.3849(3) 0.0332(8) Uani 1 2 d S T P . . H1 H 0.579442 0.250000 0.331160 0.040 Uiso 1 2 calc R U P . . C13 C 0.5875(2) 0.250000 0.7067(3) 0.0324(8) Uani 1 2 d S T P . . C26 C 0.6904(2) 0.250000 0.1190(3) 0.0397(9) Uani 1 2 d S T P . . H26A H 0.716345 0.148042 0.066786 0.060 Uiso 0.5 1 calc R U P A -1 H26B H 0.693192 0.387628 0.084448 0.060 Uiso 0.5 1 calc R U P A -1 H26C H 0.627013 0.214330 0.134933 0.060 Uiso 0.5 1 calc R U P A -1 C19 C 0.5072(2) 0.250000 0.5319(3) 0.0323(8) Uani 1 2 d S T P . . C23 C 0.8625(2) 0.250000 0.3387(3) 0.0404(9) Uani 1 2 d S T P . . H23 H 0.924235 0.250000 0.361956 0.049 Uiso 1 2 calc R U P . . C16 C 0.4312(2) 0.250000 0.8389(3) 0.0402(9) Uani 1 2 d S T P . . H16 H 0.378364 0.250000 0.885089 0.048 Uiso 1 2 calc R U P . . C11 C 0.6032(2) 0.250000 0.4952(3) 0.0315(8) Uani 1 2 d S T P . . C17 C 0.4232(2) 0.250000 0.7218(3) 0.0392(9) Uani 1 2 d S T P . . H17 H 0.365060 0.250000 0.686853 0.047 Uiso 1 2 calc R U P . . C15 C 0.5164(3) 0.250000 0.8883(3) 0.0449(10) Uani 1 2 d S T P . . H15 H 0.521003 0.250000 0.968656 0.054 Uiso 1 2 calc R U P . . C14 C 0.5950(2) 0.250000 0.8241(3) 0.0447(10) Uani 1 2 d S T P . . H14 H 0.652862 0.250000 0.859603 0.054 Uiso 1 2 calc R U P . . H24 H 0.872(3) 0.250000 0.168(3) 0.047(12) Uiso 1 2 d S . P . . 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 S12 0.0222(4) 0.0597(6) 0.0219(4) 0.000 0.0002(3) 0.000 O20 0.0301(12) 0.0642(18) 0.0320(12) 0.000 -0.0084(10) 0.000 N24 0.0337(15) 0.062(2) 0.0223(14) 0.000 0.0065(12) 0.000 N22 0.0325(15) 0.062(2) 0.0257(14) 0.000 0.0012(11) 0.000 C18 0.0265(15) 0.0389(19) 0.0264(16) 0.000 -0.0010(12) 0.000 C25 0.0335(17) 0.044(2) 0.0253(16) 0.000 0.0025(13) 0.000 C21 0.0314(17) 0.047(2) 0.0221(15) 0.000 0.0000(13) 0.000 C1 0.0312(17) 0.045(2) 0.0233(15) 0.000 -0.0016(13) 0.000 C13 0.0251(15) 0.046(2) 0.0257(16) 0.000 0.0011(12) 0.000 C26 0.044(2) 0.056(2) 0.0199(15) 0.000 -0.0006(14) 0.000 C19 0.0272(16) 0.042(2) 0.0275(16) 0.000 -0.0010(13) 0.000 C23 0.0328(18) 0.064(3) 0.0244(16) 0.000 0.0001(14) 0.000 C16 0.0303(17) 0.057(2) 0.0337(18) 0.000 0.0081(14) 0.000 C11 0.0259(15) 0.043(2) 0.0252(15) 0.000 -0.0014(13) 0.000 C17 0.0255(16) 0.056(2) 0.0358(18) 0.000 0.0042(14) 0.000 C15 0.041(2) 0.069(3) 0.0252(17) 0.000 0.0041(14) 0.000 C14 0.0329(18) 0.076(3) 0.0251(16) 0.000 -0.0023(14) 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. ; 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 S12 C13 1.752(3) . ? S12 C11 1.752(3) . ? O20 C19 1.231(4) . ? N24 C25 1.364(4) . ? N24 C23 1.362(4) . ? N24 H24 0.89(4) . ? N22 C21 1.393(4) . ? N22 C23 1.308(4) . ? C18 C13 1.394(4) . ? C18 C19 1.468(4) . ? C18 C17 1.394(4) . ? C25 C21 1.386(4) . ? C25 C26 1.489(4) . ? C21 C1 1.430(5) . ? C1 H1 0.9500 . ? C1 C11 1.349(4) . ? C13 C14 1.388(4) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C19 C11 1.478(4) . ? C23 H23 0.9500 . ? C16 H16 0.9500 . ? C16 C17 1.386(5) . ? C16 C15 1.383(5) . ? C17 H17 0.9500 . ? C15 H15 0.9500 . ? C15 C14 1.383(5) . ? C14 H14 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 C13 S12 C11 91.31(15) . . ? C25 N24 H24 126(3) . . ? C23 N24 C25 107.6(3) . . ? C23 N24 H24 126(3) . . ? C23 N22 C21 104.3(3) . . ? C13 C18 C19 112.2(3) . . ? C17 C18 C13 121.0(3) . . ? C17 C18 C19 126.8(3) . . ? N24 C25 C21 105.0(3) . . ? N24 C25 C26 122.1(3) . . ? C21 C25 C26 132.9(3) . . ? N22 C21 C1 122.2(3) . . ? C25 C21 N22 110.4(3) . . ? C25 C21 C1 127.4(3) . . ? C21 C1 H1 116.4 . . ? C11 C1 C21 127.1(3) . . ? C11 C1 H1 116.4 . . ? C18 C13 S12 114.3(2) . . ? C14 C13 S12 125.8(3) . . ? C14 C13 C18 119.9(3) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O20 C19 C18 125.2(3) . . ? O20 C19 C11 124.7(3) . . ? C18 C19 C11 110.1(3) . . ? N24 C23 H23 123.6 . . ? N22 C23 N24 112.8(3) . . ? N22 C23 H23 123.6 . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C15 C16 C17 119.8(3) . . ? C1 C11 S12 125.5(3) . . ? C1 C11 C19 122.4(3) . . ? C19 C11 S12 112.0(2) . . ? C18 C17 H17 120.6 . . ? C16 C17 C18 118.8(3) . . ? C16 C17 H17 120.6 . . ? C16 C15 H15 119.0 . . ? C16 C15 C14 121.9(3) . . ? C14 C15 H15 119.0 . . ? C13 C14 H14 120.7 . . ? C15 C14 C13 118.6(3) . . ? C15 C14 H14 120.7 . . ? 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 S12 C13 C14 C15 180.000(1) . . . . ? O20 C19 C11 S12 180.000(0) . . . . ? O20 C19 C11 C1 0.000(1) . . . . ? N24 C25 C21 N22 0.000(0) . . . . ? N24 C25 C21 C1 180.000(0) . . . . ? N22 C21 C1 C11 0.000(0) . . . . ? C18 C13 C14 C15 0.000(1) . . . . ? C18 C19 C11 S12 0.000(0) . . . . ? C18 C19 C11 C1 180.000(0) . . . . ? C25 N24 C23 N22 0.000(0) . . . . ? C25 C21 C1 C11 180.000(0) . . . . ? C21 N22 C23 N24 0.000(0) . . . . ? C21 C1 C11 S12 0.000(0) . . . . ? C21 C1 C11 C19 180.000(0) . . . . ? C13 S12 C11 C1 180.000(0) . . . . ? C13 S12 C11 C19 0.000(0) . . . . ? C13 C18 C19 O20 180.000(1) . . . . ? C13 C18 C19 C11 0.000(1) . . . . ? C13 C18 C17 C16 0.000(1) . . . . ? C26 C25 C21 N22 180.000(0) . . . . ? C26 C25 C21 C1 0.000(0) . . . . ? C19 C18 C13 S12 0.000(1) . . . . ? C19 C18 C13 C14 180.000(1) . . . . ? C19 C18 C17 C16 180.000(1) . . . . ? C23 N24 C25 C21 0.000(0) . . . . ? C23 N24 C25 C26 180.000(0) . . . . ? C23 N22 C21 C25 0.000(0) . . . . ? C23 N22 C21 C1 180.000(0) . . . . ? C16 C15 C14 C13 0.000(1) . . . . ? C11 S12 C13 C18 0.000(0) . . . . ? C11 S12 C13 C14 180.000(1) . . . . ? C17 C18 C13 S12 180.000(1) . . . . ? C17 C18 C13 C14 0.000(1) . . . . ? C17 C18 C19 O20 0.000(1) . . . . ? C17 C18 C19 C11 180.000(1) . . . . ? C17 C16 C15 C14 0.000(1) . . . . ? C15 C16 C17 C18 0.000(1) . . . . ? _shelx_res_file ; TITL 21dub_vj02_2_a.res in Pnma 21dub_vj02_2.res created by SHELXL-2018/3 at 17:43:29 on 29-Mar-2022 REM Old TITL 21Dub_VJ02_2 in Pnma REM SHELXT solution in Pnma REM R1 0.168, Rweak 0.289, Alpha 0.039, Orientation as input REM Formula found by SHELXT: C14 N22 O20 Cl CELL 1.54184 14.7305 6.468 11.791 90 90 90 ZERR 4 0.001 0.0007 0.0007 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H N O S UNIT 52 40 8 4 4 L.S. 10 PLAN 10 SIZE 0.092 0.259 0.333 TEMP -120 CONF MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.049600 0.901400 FVAR 0.75190 S12 5 0.678084 0.250000 0.610542 10.50000 0.02216 0.05970 = 0.02187 0.00000 0.00016 0.00000 O20 4 0.441605 0.250000 0.467230 10.50000 0.03011 0.06424 = 0.03205 0.00000 -0.00837 0.00000 N24 3 0.835668 0.250000 0.228202 10.50000 0.03367 0.06206 = 0.02226 0.00000 0.00654 0.00000 N22 3 0.794104 0.250000 0.409538 10.50000 0.03245 0.06160 = 0.02567 0.00000 0.00124 0.00000 C18 1 0.501908 0.250000 0.656189 10.50000 0.02648 0.03886 = 0.02638 0.00000 -0.00104 0.00000 C25 1 0.743079 0.250000 0.226797 10.50000 0.03353 0.04388 = 0.02528 0.00000 0.00251 0.00000 C21 1 0.717684 0.250000 0.339993 10.50000 0.03139 0.04678 = 0.02211 0.00000 0.00005 0.00000 C1 1 0.627489 0.250000 0.384904 10.50000 0.03122 0.04507 = 0.02333 0.00000 -0.00162 0.00000 AFIX 43 H1 2 0.579442 0.250000 0.331160 10.50000 -1.20000 AFIX 0 C13 1 0.587481 0.250000 0.706739 10.50000 0.02507 0.04638 = 0.02571 0.00000 0.00108 0.00000 C26 1 0.690407 0.250000 0.119034 10.50000 0.04363 0.05557 = 0.01993 0.00000 -0.00064 0.00000 PART -1 AFIX 137 H26A 2 0.716345 0.148042 0.066786 10.50000 -1.50000 H26B 2 0.693192 0.387628 0.084448 10.50000 -1.50000 H26C 2 0.627013 0.214330 0.134933 10.50000 -1.50000 AFIX 0 PART 0 C19 1 0.507247 0.250000 0.531880 10.50000 0.02716 0.04222 = 0.02749 0.00000 -0.00103 0.00000 C23 1 0.862478 0.250000 0.338742 10.50000 0.03282 0.06409 = 0.02441 0.00000 0.00005 0.00000 AFIX 43 H23 2 0.924235 0.250000 0.361956 10.50000 -1.20000 AFIX 0 C16 1 0.431198 0.250000 0.838885 10.50000 0.03035 0.05663 = 0.03370 0.00000 0.00810 0.00000 AFIX 43 H16 2 0.378364 0.250000 0.885089 10.50000 -1.20000 AFIX 0 C11 1 0.603161 0.250000 0.495166 10.50000 0.02587 0.04341 = 0.02517 0.00000 -0.00138 0.00000 C17 1 0.423171 0.250000 0.721795 10.50000 0.02549 0.05644 = 0.03578 0.00000 0.00418 0.00000 AFIX 43 H17 2 0.365060 0.250000 0.686853 10.50000 -1.20000 AFIX 0 C15 1 0.516359 0.250000 0.888295 10.50000 0.04098 0.06857 = 0.02516 0.00000 0.00409 0.00000 AFIX 43 H15 2 0.521003 0.250000 0.968656 10.50000 -1.20000 AFIX 0 C14 1 0.594965 0.250000 0.824109 10.50000 0.03294 0.07616 = 0.02507 0.00000 -0.00230 0.00000 AFIX 43 H14 2 0.652862 0.250000 0.859603 10.50000 -1.20000 AFIX 0 H24 2 0.872164 0.250000 0.167917 10.50000 0.04683 HKLF 4 REM 21dub_vj02_2_a.res in Pnma REM wR2 = 0.1248, GooF = S = 1.095, Restrained GooF = 1.095 for all data REM R1 = 0.0502 for 1027 Fo > 4sig(Fo) and 0.0552 for all 1148 data REM 107 parameters refined using 0 restraints END WGHT 0.0497 0.8940 REM Highest difference peak 0.240, deepest hole -0.358, 1-sigma level 0.061 Q1 1 0.5065 0.2500 0.5966 10.50000 0.05 0.24 Q2 1 0.5833 0.2500 0.7586 10.50000 0.05 0.23 Q3 1 0.7933 0.2500 0.5004 10.50000 0.05 0.21 Q4 1 0.6866 0.0717 0.6366 11.00000 0.05 0.19 Q5 1 0.6777 0.0904 0.5225 11.00000 0.05 0.19 Q6 1 0.6440 0.2500 0.5326 10.50000 0.05 0.19 Q7 1 0.8480 0.2500 0.2824 10.50000 0.05 0.18 Q8 1 0.7999 0.0664 0.1764 11.00000 0.05 0.18 Q9 1 0.7230 0.1366 0.6996 11.00000 0.05 0.17 Q10 1 0.7277 0.2500 0.2809 10.50000 0.05 0.16 ; _shelx_res_checksum 36227 _shelx_hkl_file ; 0 0 -1 0.12 0.06 0 0 -2 558.53 4.80 0 0 -3 0.10 0.18 0 0 5 -0.07 0.51 0 0 6 69.94 4.20 0 0 7 -0.06 0.52 0 0 -9 0.90 1.41 0 0 -10 184.44 12.35 0 0 -11 0.70 1.70 0 0 -12 32.68 5.07 0 0 -13 0.85 1.11 0 0 -14 198.22 9.17 0 -1 0 0.24 0.27 0 -1 1 132.98 2.93 0 -1 -1 114.64 3.66 0 -1 -2 -0.30 0.43 0 -1 -3 34.21 2.37 0 1 4 0.35 0.19 0 -1 -4 0.54 0.50 0 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-3 -10 2.77 1.47 9 -3 -11 12.72 2.26 9 -4 0 4.26 1.88 9 -4 -1 17.70 3.61 9 -4 1 9.02 2.82 9 -4 -2 165.79 11.13 9 -4 2 160.22 10.22 9 -4 3 10.50 2.70 9 -4 -4 4.14 1.86 9 4 -5 115.65 9.43 9 -4 -5 109.52 9.22 9 4 -6 180.49 11.07 9 -4 -6 176.71 11.48 9 4 -7 80.91 6.72 9 -4 -7 113.56 9.04 9 -4 -8 2.55 1.46 9 -4 -9 115.01 7.59 9 -4 -10 9.85 1.95 9 -5 0 0.71 0.94 9 -5 -1 35.79 5.17 9 -5 1 16.36 3.51 9 -5 -2 29.08 4.66 9 -5 2 30.29 4.47 9 -5 3 2.45 1.44 9 -5 4 8.00 2.13 9 5 -5 7.09 2.07 9 5 -6 135.47 8.35 -9 -5 8 26.50 2.91 9 -6 0 5.70 1.88 9 -6 1 2.00 1.09 9 -6 2 47.08 4.78 9 6 -3 2.15 1.22 9 -6 3 2.55 1.15 9 6 -4 -0.41 0.73 9 -6 4 1.93 0.96 9 6 -5 30.13 3.36 10 0 0 410.14 15.22 10 0 0 422.41 16.24 10 0 -1 247.82 12.16 10 0 -1 253.72 12.07 10 0 1 240.03 12.44 10 0 1 239.79 11.34 10 0 -2 68.54 6.62 10 0 2 72.87 6.71 10 0 2 70.95 6.98 10 0 3 128.05 9.22 10 0 3 123.90 9.50 10 0 -3 114.93 8.66 10 0 4 238.06 12.92 10 0 4 226.21 13.17 10 0 -4 213.38 12.11 10 0 5 -0.38 0.95 10 0 5 0.91 1.20 10 0 6 24.32 4.37 10 0 6 22.02 4.37 10 0 -7 246.36 13.00 10 0 7 233.44 13.95 10 0 8 2.68 1.76 10 0 9 0.53 0.94 10 0 10 117.91 8.20 10 0 11 205.78 8.96 10 1 0 15.39 3.05 10 -1 0 14.04 2.86 10 -1 0 15.24 2.97 10 -1 0 14.68 3.17 10 1 1 405.27 15.08 10 1 -1 418.36 16.24 10 -1 1 431.14 15.34 10 -1 -1 411.36 15.95 10 -1 1 446.85 16.71 10 -1 1 435.16 17.29 10 1 1 405.22 15.94 10 1 -2 22.78 3.96 10 -1 -2 31.02 4.52 10 -1 -2 31.61 4.50 10 -1 2 22.27 3.83 10 -1 2 22.21 4.05 10 1 2 26.66 4.25 10 1 -3 41.10 5.27 10 -1 -3 41.29 5.27 10 -1 -3 45.49 5.40 10 -1 3 42.98 5.46 10 -1 3 41.21 5.57 10 1 -4 504.99 19.03 10 -1 -4 492.07 18.68 10 -1 -4 463.78 17.55 10 -1 4 520.57 19.57 10 -1 4 508.51 19.78 10 1 -5 28.42 4.48 10 -1 -5 27.71 4.56 10 -1 -5 26.55 4.38 10 -1 5 30.74 4.93 10 -1 5 25.53 4.58 10 -1 -6 70.21 7.23 10 -1 -6 59.51 6.67 10 -1 6 67.49 7.38 10 -1 6 58.46 6.97 10 1 -6 57.43 6.45 10 -1 -7 71.05 7.11 10 -1 -7 68.99 7.17 10 -1 7 63.29 7.17 10 -1 -8 11.70 3.00 10 -1 8 14.36 3.41 10 -1 -9 38.01 5.09 10 -1 9 48.25 5.54 10 -1 -10 137.32 8.64 10 -1 10 140.74 8.19 10 1 10 156.60 9.67 -10 -1 -11 10.86 2.05 10 -1 -11 11.90 2.15 10 1 11 10.47 2.14 10 2 0 299.86 14.09 10 -2 0 306.66 14.20 10 -2 0 322.84 14.12 10 2 1 156.39 9.94 10 2 -1 190.64 11.59 10 -2 1 188.98 10.77 10 -2 -1 155.67 10.32 10 -2 1 190.26 11.19 10 2 2 44.65 5.20 10 2 -2 49.95 6.05 10 -2 2 48.74 5.31 10 -2 -2 47.14 5.84 10 -2 -2 47.16 5.82 10 -2 2 50.92 5.93 10 -2 2 51.29 6.23 10 2 -3 92.60 8.39 10 -2 -3 99.00 8.60 10 -2 -3 97.56 8.41 10 -2 3 98.04 8.61 10 -2 3 87.93 8.28 10 2 -4 149.17 10.79 10 -2 -4 150.28 10.71 10 -2 4 146.23 10.79 10 -2 -4 146.02 10.41 10 -2 4 148.92 10.91 10 2 -5 3.70 1.88 10 -2 -5 1.82 1.34 10 -2 5 0.93 1.18 10 -2 -5 2.24 1.28 10 -2 5 4.02 1.76 10 2 -6 26.85 4.47 10 -2 -6 21.07 4.20 10 -2 -6 19.41 4.07 10 -2 6 22.22 4.32 10 2 -7 186.35 11.15 10 -2 -7 160.83 11.34 10 -2 7 166.98 10.96 10 -2 -8 2.03 1.50 10 -2 8 1.90 1.15 10 -2 -9 3.60 1.84 10 -2 -10 79.63 6.56 10 -2 -11 122.52 6.86 10 2 11 137.59 7.35 10 -3 0 6.02 2.21 10 -3 1 244.33 12.20 10 -3 1 250.67 13.19 10 3 -2 11.79 3.31 10 -3 2 12.91 3.18 10 3 -3 12.13 3.41 10 -3 -3 19.66 3.98 10 -3 3 12.77 3.35 10 3 -4 284.24 15.19 10 -3 -4 249.41 14.13 10 3 -5 18.23 3.90 10 -3 -5 15.95 3.66 10 3 -6 32.77 4.92 10 -3 -6 56.39 6.82 10 3 -7 29.20 4.27 10 -3 -7 38.48 5.52 10 -3 -8 6.18 2.19 10 -3 -9 18.75 3.37 10 -3 -10 83.83 6.12 10 -4 0 169.08 10.97 10 -4 -1 63.32 7.02 10 -4 1 94.76 7.93 10 -4 2 19.23 3.53 10 4 -3 39.91 5.83 10 -4 3 36.30 4.63 10 4 -4 53.44 6.59 10 4 -5 5.75 2.16 10 4 -6 22.78 3.94 10 -4 -6 14.45 3.32 10 4 -7 75.39 6.06 10 -4 -7 73.11 6.89 10 -4 -8 1.95 1.30 10 -5 0 2.79 1.64 10 -5 1 82.41 7.20 10 -5 2 9.15 2.44 10 5 -3 7.67 2.37 10 -5 3 4.59 1.61 10 5 -4 95.92 7.84 10 5 -5 4.05 1.60 -10 -5 5 4.92 1.48 10 5 -6 7.57 1.88 -10 -5 6 6.43 1.68 -10 -5 7 7.44 1.54 10 6 0 54.75 5.05 10 6 1 13.07 2.40 10 6 -1 34.27 4.09 10 6 2 5.08 1.40 10 6 -2 10.24 2.21 10 6 -3 8.37 1.97 10 6 -4 12.16 2.18 11 0 0 1.71 1.19 11 0 0 1.16 1.04 11 0 1 201.29 12.10 11 0 1 211.44 11.19 11 0 -1 214.07 11.91 11 0 2 448.06 18.31 11 0 -2 418.48 17.09 11 0 3 72.08 7.15 11 0 3 62.38 7.11 11 0 -3 62.92 6.72 11 0 4 3.64 1.77 11 0 4 3.85 2.02 11 0 5 7.32 2.48 11 0 5 9.28 2.89 11 0 -6 1.77 1.27 11 0 6 0.60 1.36 11 0 -7 3.59 1.65 11 0 7 2.81 1.98 11 0 -8 22.81 3.66 11 0 8 18.81 3.85 11 0 9 249.86 12.70 11 0 10 9.73 2.22 -11 0 -11 0.99 0.85 11 -1 0 5.32 2.01 11 1 0 2.60 0.92 11 1 1 62.41 6.15 11 1 -1 65.54 6.77 11 -1 1 65.77 6.38 11 -1 -1 66.53 6.71 11 -1 1 68.41 6.80 11 -1 1 65.47 7.07 11 1 1 58.99 6.36 11 1 -2 754.76 23.28 11 -1 -2 735.90 22.90 11 -1 2 794.69 24.19 11 -1 2 745.57 24.33 11 1 2 788.54 24.10 11 1 -3 121.38 9.52 11 -1 -3 111.78 9.06 11 -1 -3 118.14 8.96 11 -1 3 128.53 10.05 11 -1 3 117.46 9.93 11 1 3 107.07 9.25 11 1 -4 106.40 9.02 11 -1 -4 125.82 9.83 11 -1 -4 118.73 9.12 11 -1 4 109.02 9.44 11 -1 4 110.65 9.69 11 1 4 115.93 9.72 11 1 -5 147.10 10.54 11 -1 -5 145.72 10.65 11 -1 -5 144.85 10.19 11 -1 5 147.38 11.00 11 -1 5 143.18 11.04 11 1 5 142.80 10.99 11 -1 -6 158.27 11.03 11 -1 -6 148.94 10.31 11 -1 6 143.33 10.99 11 1 6 142.55 10.98 11 1 -6 155.68 10.70 11 -1 -7 43.50 5.53 11 -1 -7 40.18 5.27 11 -1 7 42.51 5.81 11 1 7 40.92 5.88 11 -1 -8 41.31 4.92 11 1 -8 36.66 4.62 11 -1 -8 33.69 4.70 11 -1 8 41.34 5.45 11 1 8 34.77 5.14 11 -1 -9 21.74 3.53 11 -1 9 25.47 3.86 11 1 9 27.04 4.20 11 -1 -10 220.07 9.59 -11 -1 -10 199.28 8.82 11 -1 10 233.83 9.58 11 1 10 232.81 10.95 11 1 11 21.11 2.66 11 2 0 2.20 1.38 11 -2 0 -0.69 0.98 11 -2 0 1.28 1.15 11 2 1 190.43 11.24 11 2 -1 163.63 11.17 11 -2 1 170.13 10.67 11 -2 -1 201.32 12.23 11 -2 1 171.41 11.16 11 2 2 344.07 14.45 11 2 -2 310.38 15.55 11 -2 -2 330.66 16.03 11 -2 2 336.07 16.16 11 2 2 335.35 15.48 11 2 -3 56.92 6.75 11 -2 -3 43.64 5.98 11 -2 3 59.76 6.92 11 -2 3 57.42 6.90 11 2 3 45.08 5.93 11 2 -4 1.98 1.49 11 -2 -4 1.62 1.35 11 -2 -4 0.66 1.23 11 -2 4 1.83 1.16 11 2 -5 4.12 2.31 11 -2 -5 4.55 2.07 11 -2 -5 5.93 2.50 11 -2 5 1.79 1.46 11 2 -6 1.50 1.02 11 -2 -6 1.56 1.24 11 -2 -6 0.46 1.03 11 -2 6 1.84 1.37 11 2 -7 1.83 1.28 11 -2 -7 3.31 1.71 11 -2 7 1.98 1.33 11 -2 -8 15.21 3.20 11 -2 -9 159.84 9.55 11 2 9 181.39 10.40 11 -2 -10 7.38 1.81 11 2 10 6.65 1.95 11 3 0 10.48 3.04 11 3 1 42.08 5.59 11 3 -1 45.74 6.03 11 3 2 442.82 16.95 11 3 -2 490.80 19.90 11 3 -3 75.82 7.86 11 3 3 50.31 5.95 11 3 -4 46.61 6.26 11 3 -5 85.57 8.12 11 -3 -5 94.11 8.57 11 3 -6 85.17 7.58 11 -3 -6 71.76 7.45 11 3 -7 24.68 3.71 11 -3 -7 22.28 3.91 11 -3 -8 20.58 3.64 11 -3 -9 14.43 2.75 11 3 9 16.13 2.75 11 3 10 106.02 5.95 11 4 0 1.92 1.17 11 4 1 124.50 9.26 11 4 -1 84.54 8.15 11 4 2 131.37 9.02 11 4 -2 155.70 11.12 11 -4 2 143.65 9.21 11 4 -3 24.75 4.48 11 4 -4 1.59 1.36 11 4 -5 2.04 1.44 11 4 -6 1.72 0.99 11 4 -7 1.72 0.99 11 4 7 4.32 1.47 11 4 8 5.14 1.39 11 5 0 8.76 2.39 11 5 -1 17.43 3.37 11 5 1 14.55 2.93 11 5 2 142.92 8.25 11 5 -2 199.93 11.19 11 5 -3 24.63 3.90 11 5 -4 7.97 2.34 11 5 -5 26.11 3.53 11 5 -6 22.28 2.77 11 6 0 0.64 0.63 11 6 1 36.50 3.36 11 6 -1 22.74 2.95 11 6 -2 33.58 3.57 11 6 -3 8.87 1.79 12 0 0 574.30 20.38 12 0 1 313.00 15.56 12 0 2 198.58 12.88 12 0 3 51.19 6.67 12 0 4 29.01 4.98 12 0 -5 73.55 7.62 12 0 5 69.58 7.79 12 0 -6 7.87 2.58 12 0 6 6.08 2.63 12 0 -7 132.56 9.43 12 0 7 121.34 9.81 12 0 -8 45.35 5.04 12 0 8 37.59 5.12 12 0 9 23.02 3.60 12 0 10 19.57 2.80 12 1 0 1559.20 32.81 12 -1 0 1555.21 32.89 12 1 0 1567.08 32.17 12 1 1 632.33 20.12 12 1 -1 634.84 21.52 12 -1 1 668.51 20.75 12 -1 -1 650.79 21.89 12 1 1 618.14 21.47 12 1 -2 56.03 6.54 12 -1 -2 64.27 7.03 12 -1 2 55.62 6.63 12 -1 2 55.18 6.84 12 1 2 65.25 7.07 12 1 -3 528.11 20.23 12 -1 -3 527.72 20.37 12 -1 3 542.99 21.10 12 -1 3 526.95 21.24 12 1 3 520.30 20.65 12 -1 -4 87.41 8.40 12 -1 4 91.27 8.95 12 1 4 83.47 8.42 12 1 -4 91.22 8.47 12 -1 -5 137.98 10.43 12 -1 -5 142.25 10.03 12 -1 5 139.20 11.07 12 1 5 134.63 10.82 12 1 -5 155.97 10.95 12 -1 -6 10.79 3.00 12 -1 -6 8.34 2.43 12 -1 6 8.23 2.71 12 1 6 8.58 2.76 12 -1 -7 0.46 0.90 12 1 -7 0.87 0.93 12 -1 -7 0.99 1.38 12 -1 7 0.63 1.00 12 1 7 1.88 1.60 12 1 -8 133.13 8.38 12 -1 -8 110.31 7.79 12 -1 8 124.25 8.86 12 1 8 120.61 9.18 12 -1 9 1.28 0.92 12 1 9 1.50 1.18 12 1 10 53.25 4.66 12 2 0 443.67 17.88 12 -2 0 442.67 18.17 12 2 1 246.33 12.87 12 2 -1 254.42 14.00 12 -2 1 258.44 13.34 12 -2 -1 259.41 14.19 12 2 2 130.58 8.87 12 2 -2 164.74 11.38 12 -2 -2 138.29 10.55 12 2 2 128.42 9.68 12 2 -3 40.50 5.76 12 -2 -3 43.83 6.05 12 2 3 46.55 6.07 12 2 -4 28.37 4.74 12 -2 -4 25.97 4.71 12 2 4 26.67 4.63 12 2 -5 66.87 7.06 12 -2 -5 51.82 6.51 12 -2 -5 49.98 6.14 12 2 5 57.92 6.90 12 2 -6 5.67 2.09 12 -2 -6 6.84 2.42 12 2 6 6.79 2.51 12 -2 -7 100.55 8.07 12 2 7 101.71 8.54 12 2 -8 29.93 3.69 12 -2 -8 20.29 3.45 12 2 8 22.05 3.78 12 2 9 19.07 3.13 12 2 10 13.92 2.19 12 3 0 848.66 24.93 12 3 1 368.42 15.83 12 3 -1 380.34 17.08 12 3 2 39.81 4.98 12 3 -2 28.17 4.79 12 3 -3 316.23 15.84 12 3 -4 59.27 6.69 12 3 4 38.52 5.17 12 3 -5 103.67 8.51 12 3 5 83.64 7.61 12 3 -6 9.69 2.51 12 3 6 7.49 2.45 12 3 -7 -0.61 0.76 12 3 7 0.72 0.78 12 3 8 64.22 5.57 12 3 9 -0.95 0.74 12 4 0 204.56 11.68 12 4 1 106.76 8.08 12 4 -1 122.10 9.26 12 4 2 39.37 4.57 12 4 -2 83.85 7.70 12 4 -3 22.45 3.98 12 4 -4 11.00 2.81 12 4 -5 26.05 3.89 12 4 -6 1.32 0.90 12 4 7 31.10 3.22 12 4 -7 25.91 2.90 12 5 0 272.08 11.62 12 5 1 114.42 7.14 12 5 -1 144.04 8.67 12 5 -2 10.48 2.42 12 5 -3 100.92 7.08 12 5 -4 19.42 2.92 12 5 -5 36.77 3.61 13 0 0 -0.41 1.25 13 0 1 -0.61 1.00 13 0 1 0.82 1.54 13 0 2 463.82 19.52 13 0 -3 1.17 1.31 13 0 3 2.43 1.75 13 0 -4 0.76 1.05 13 0 4 1.57 1.48 13 0 -5 66.74 7.23 13 0 5 64.27 7.36 13 0 -6 122.20 9.28 13 0 6 119.99 9.80 13 0 -7 26.45 4.07 13 0 7 22.87 4.08 13 0 -8 237.13 10.50 13 0 8 233.34 11.80 13 0 9 8.13 1.97 13 1 0 1.60 1.27 13 -1 0 -2.51 1.51 13 -1 1 71.09 6.88 13 -1 -1 68.58 7.24 13 1 1 79.72 7.67 13 1 1 81.85 7.30 13 1 -1 62.90 6.87 13 -1 -2 31.44 5.02 13 1 2 24.21 4.43 13 1 -2 23.02 4.21 13 -1 -3 215.17 13.05 13 -1 3 188.86 12.77 13 1 3 215.51 13.23 13 1 -3 207.41 12.72 13 1 -4 12.84 3.22 13 -1 -4 12.26 3.32 13 -1 4 11.15 3.16 13 1 4 10.22 3.04 13 -1 -5 23.80 4.26 13 -1 5 19.46 4.11 13 1 5 22.44 4.26 13 -1 -6 152.68 10.34 13 1 -6 151.27 10.24 13 -1 6 151.51 10.66 13 1 6 154.71 10.87 13 -1 -7 5.83 1.99 13 1 -7 5.32 1.85 13 -1 7 4.39 1.80 13 1 7 4.74 1.97 13 1 -8 9.68 2.13 13 -1 8 6.79 1.95 13 1 8 10.90 2.59 13 1 9 107.81 6.95 13 2 0 1.13 1.04 13 -2 0 1.85 1.53 13 2 1 -2.44 1.41 13 2 -1 -1.67 1.42 13 -2 -1 1.77 1.42 13 2 -2 342.58 16.21 13 -2 -2 350.87 16.74 13 2 2 347.47 15.40 13 2 -3 2.03 1.49 13 -2 -3 5.09 2.12 13 2 3 1.14 1.12 13 2 -4 0.69 1.09 13 -2 -4 0.25 0.89 13 2 4 0.91 1.06 13 2 5 55.96 6.43 13 2 -5 53.45 6.14 13 2 6 79.93 7.42 13 2 -7 18.97 3.14 13 2 7 18.71 3.41 13 2 -8 142.12 7.26 13 2 8 172.95 9.24 13 2 9 4.91 1.43 13 3 0 0.37 0.98 13 3 1 53.40 5.73 13 3 -1 29.47 4.69 13 3 2 12.74 2.80 13 3 -2 11.80 3.01 13 3 -3 105.33 8.72 13 3 -4 7.64 2.50 13 3 4 10.73 2.47 13 3 -5 7.92 2.43 13 3 5 11.66 2.60 13 3 6 86.01 6.60 13 3 -6 94.86 6.98 13 3 7 4.30 1.44 13 3 8 7.36 1.63 13 4 0 1.48 1.09 13 4 1 -1.51 1.04 13 4 -1 0.98 1.05 13 4 -2 166.00 9.98 13 4 -3 -0.07 0.76 13 4 -4 1.16 0.98 13 4 -5 25.33 3.44 13 4 -6 32.42 3.39 13 5 0 0.39 0.60 13 5 1 18.91 2.43 13 5 -1 8.24 1.89 13 5 -2 4.30 1.39 13 5 -3 26.41 3.18 13 5 -4 3.16 1.09 14 0 0 -0.58 1.23 14 0 1 69.02 6.65 14 0 -1 76.81 7.50 14 0 -2 28.34 4.71 14 0 2 27.06 4.69 14 0 -3 0.12 1.01 14 0 3 1.56 1.27 14 0 -4 32.28 5.01 14 0 4 31.07 4.97 14 0 -5 22.86 4.06 14 0 5 24.66 4.39 14 0 -6 155.29 9.86 14 0 6 156.03 10.36 14 0 -7 28.99 3.84 14 0 7 28.93 4.14 14 0 8 156.42 8.45 14 -1 0 206.89 12.04 14 -1 1 20.66 3.63 14 -1 -1 19.59 3.84 14 -1 -2 20.67 4.07 14 1 2 20.46 3.83 14 -1 -3 306.12 15.31 14 1 3 322.77 15.49 14 -1 -4 1.76 1.30 14 1 4 0.72 1.06 14 -1 -5 68.32 6.99 14 1 -5 74.52 7.19 14 -1 5 74.65 7.39 14 1 5 69.28 7.05 14 -1 -6 44.33 5.18 14 1 -6 42.98 5.10 14 -1 6 38.94 5.01 14 1 6 36.96 5.03 14 1 -7 116.31 7.46 14 1 7 113.82 8.04 14 1 -8 23.77 2.83 14 1 8 28.27 3.60 14 1 9 22.86 2.65 14 2 0 1.26 1.05 14 2 1 47.43 5.28 14 2 -1 49.55 5.84 14 2 -2 15.21 3.30 14 -2 -2 31.67 4.90 14 2 -3 0.86 0.98 14 -2 -3 1.43 1.20 14 2 3 1.30 1.05 14 2 4 17.24 3.32 14 2 -4 25.92 4.17 14 2 5 19.23 3.52 14 2 -6 101.78 7.43 14 2 6 127.21 8.36 14 2 -7 22.62 3.10 14 2 7 19.24 3.03 14 2 8 110.31 6.32 14 3 0 96.58 7.44 14 3 1 4.43 1.68 14 3 -1 8.89 2.41 14 3 -2 9.84 2.58 14 3 -3 189.35 10.72 14 3 -4 1.82 1.12 14 3 5 32.57 3.70 14 3 -5 52.20 5.09 14 3 6 22.08 2.86 14 4 0 0.00 0.61 14 4 1 17.79 2.64 14 4 -1 20.13 3.15 14 4 -2 6.58 1.86 14 4 -3 0.74 0.65 14 4 -4 8.33 1.89 14 4 -5 6.37 1.52 15 0 0 -0.38 0.72 15 0 1 20.72 3.47 15 0 -1 20.67 3.76 15 0 -2 372.89 16.11 15 0 -3 19.87 3.77 15 0 -4 13.54 3.07 15 0 4 11.67 2.87 15 0 -5 48.95 5.46 15 0 5 47.08 5.39 15 0 -6 122.59 7.94 15 0 6 114.46 7.81 15 0 -7 0.66 0.77 15 -1 0 1.09 1.02 15 1 0 0.59 0.83 15 1 1 15.69 2.95 15 1 -1 14.61 3.21 15 -1 1 12.59 2.60 15 -1 -1 12.61 2.93 15 -1 -2 -0.44 1.32 15 1 -2 0.56 1.12 15 1 -3 14.40 3.15 15 -1 -3 12.49 3.02 15 1 3 8.94 2.30 15 -1 -4 18.93 3.54 15 1 -4 16.49 3.25 15 1 4 25.40 3.93 15 -1 -5 216.70 11.30 15 1 -5 205.25 10.89 15 1 5 213.16 10.96 15 1 -6 34.82 4.11 15 1 6 34.88 4.20 15 1 -7 3.60 1.18 15 1 7 3.31 1.26 15 2 4 9.44 2.21 15 2 -5 36.14 4.30 15 2 5 30.89 3.72 15 2 -6 91.02 6.09 15 2 6 76.44 5.45 15 3 0 3.06 1.30 15 3 -1 5.01 1.65 15 3 -2 1.80 1.08 15 3 -3 8.29 2.13 15 4 -1 4.33 1.18 15 4 -2 114.38 6.23 16 0 0 155.13 9.00 16 0 1 31.22 3.74 16 0 -1 29.54 4.13 16 0 -2 38.58 4.73 16 0 -3 11.37 2.58 16 0 -4 103.99 7.43 16 0 -5 4.89 1.58 16 0 -6 8.66 1.84 16 1 0 154.92 8.81 16 -1 -1 9.04 2.22 16 1 -1 10.28 2.38 16 -1 -2 0.40 0.75 16 1 -2 0.38 0.92 16 -1 -3 29.01 4.02 16 1 -3 26.21 3.84 16 -1 -4 52.39 5.17 16 1 -4 63.84 5.69 16 1 -5 19.05 2.92 16 1 -6 4.31 1.21 16 2 0 114.31 7.04 16 2 -1 27.94 3.70 16 2 -2 23.39 3.52 16 2 -3 5.95 1.75 16 2 -4 81.53 5.94 16 2 -5 6.56 1.60 16 3 0 83.74 5.19 16 3 -1 6.29 1.53 16 3 -2 2.07 0.95 16 3 -3 16.13 2.44 16 3 -4 31.95 3.16 17 0 0 0.89 0.76 17 0 -1 288.47 10.94 17 0 -2 11.30 2.31 17 0 -3 11.28 2.21 17 0 -4 -0.13 0.50 17 1 0 1.27 0.71 17 1 -1 -0.67 0.70 17 1 -2 68.00 5.23 17 1 -3 13.36 2.27 17 1 -4 2.37 1.07 17 2 -1 200.24 7.89 17 2 -2 6.97 1.59 17 2 -3 8.45 1.64 TITL 21Dub_VJ02_2 in Pnma REM Pnma (#62, found as Pmcn in cab setting) CELL 1.54184 14.730537 6.468034 11.791012 90.0000 90.0000 90.0000 ZERR 5.00 0.000980 0.000678 0.000721 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z SYMM x+1/2,-y+1/2,-z+1/2 SFAC C H N O UNIT 55.00 50.00 5.00 5.00 REM CrysAlisPro recorded range (K): Min=153.0; max=153.0; aver:153.0 TEMP -120 SIZE 0.09 0.26 0.33 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 57150 _olex2_date_sample_data_collection 2021-12-01 _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a mylar loop in perfluoroether oil' _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.197 _oxdiff_exptl_absorpt_empirical_full_min 0.830