data_spok106_0m_a _audit_creation_date 2018-03-23 _audit_creation_method ; Olex2 1.2-beta (compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479) ; _shelx_SHELXL_version_number '2016/6' _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. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C12 H18 B10 N2' _chemical_formula_sum 'C12 H18 B10 N2' _chemical_formula_weight 298.38 _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' 'B' 'B' 0.0090 0.0039 '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' _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 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.1102(12) _cell_length_b 7.1488(4) _cell_length_c 20.7681(9) _cell_angle_alpha 90 _cell_angle_beta 122.287(2) _cell_angle_gamma 90 _cell_volume 3151.6(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 5876 _cell_measurement_temperature 100 _cell_measurement_theta_max 68.320 _cell_measurement_theta_min 2.517 _shelx_estimated_absorpt_T_max 0.888 _shelx_estimated_absorpt_T_min 0.876 _exptl_absorpt_coefficient_mu 0.470 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.7008 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0598 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.9306. The \l/2 correction factor is Not present.' _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.258 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1232 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.26 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_unetI/netI 0.0304 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 10354 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.312 _diffrn_reflns_theta_min 4.165 _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker APEX-II CCD' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD Area Detector' _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device 'Kappa Four-Circle Diffractometer' _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'Double Bounce Multilayer Mirrors' _diffrn_radiation_probe X-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'Micro Focus Rotating Anode' _diffrn_source_type 'Bruker MicroStar FR-592' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2529 _reflns_number_total 2846 _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 'SAINT V8.38A (?, 2016)' _computing_data_collection 'APEX3 v2016.9-0 (Bruker, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _refine_diff_density_max 0.266 _refine_diff_density_min -0.263 _refine_diff_density_rms 0.044 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 261 _refine_ls_number_reflns 2846 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0423 _refine_ls_restrained_S_all 1.047 _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^)+(0.0754P)^2^+1.5511P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1165 _refine_ls_wR_factor_ref 0.1200 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C9(H9), C2(H2), C1(H1), C4(H4), C8(H8), C3(H3), C7(H7) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 N2 N 0.84404(5) 0.56583(16) 0.59668(6) 0.0204(3) Uani 1 1 d . . . . . N1 N 0.72524(5) 0.48032(15) 0.39954(6) 0.0165(3) Uani 1 1 d . . . . . C10 C 0.66335(6) 0.45241(17) 0.35583(7) 0.0158(3) Uani 1 1 d . . . . . C6 C 0.75073(6) 0.49862(17) 0.47504(7) 0.0162(3) Uani 1 1 d . . . . . C11 C 0.63688(6) 0.43506(18) 0.27164(7) 0.0157(3) Uani 1 1 d . . . . . C9 C 0.62374(6) 0.43832(19) 0.38323(7) 0.0192(3) Uani 1 1 d . . . . . H9 H 0.579866 0.416532 0.349871 0.023 Uiso 1 1 calc R . . . . C2 C 0.94735(6) 0.56972(19) 0.61599(7) 0.0220(3) Uani 1 1 d . . . . . H2 H 0.991440 0.585893 0.649987 0.026 Uiso 1 1 calc R . . . . C5 C 0.82028(6) 0.52546(17) 0.52317(7) 0.0173(3) Uani 1 1 d . . . . . C1 C 0.90658(6) 0.58779(19) 0.64115(7) 0.0214(3) Uani 1 1 d . . . . . H1 H 0.924001 0.617660 0.693261 0.026 Uiso 1 1 calc R . . . . C12 C 0.68642(6) 0.45528(18) 0.24393(7) 0.0163(3) Uani 1 1 d . . . . . C4 C 0.85784(6) 0.50560(19) 0.49264(7) 0.0192(3) Uani 1 1 d . . . . . H4 H 0.839384 0.477528 0.440187 0.023 Uiso 1 1 calc R . . . . C8 C 0.65053(6) 0.45718(19) 0.46090(7) 0.0208(3) Uani 1 1 d . . . . . H8 H 0.625147 0.447784 0.482046 0.025 Uiso 1 1 calc R . . . . C3 C 0.92237(6) 0.52749(19) 0.54003(7) 0.0218(3) Uani 1 1 d . . . . . H3 H 0.949015 0.513776 0.520800 0.026 Uiso 1 1 calc R . . . . C7 C 0.71449(6) 0.48979(19) 0.50752(7) 0.0199(3) Uani 1 1 d . . . . . H7 H 0.733453 0.505917 0.560826 0.024 Uiso 1 1 calc R . . . . B5 B 0.53899(6) 0.3798(2) 0.12306(8) 0.0174(3) Uani 1 1 d . . . . . B7 B 0.65379(7) 0.5610(2) 0.15757(8) 0.0179(3) Uani 1 1 d . . . . . B3 B 0.57891(7) 0.2785(2) 0.21535(7) 0.0174(3) Uani 1 1 d . . . . . B8 B 0.66783(7) 0.3149(2) 0.16892(8) 0.0188(3) Uani 1 1 d . . . . . B6 B 0.57421(7) 0.6025(2) 0.12900(8) 0.0177(3) Uani 1 1 d . . . . . B10 B 0.59375(7) 0.4020(2) 0.09419(8) 0.0173(3) Uani 1 1 d . . . . . B9 B 0.59699(7) 0.2015(2) 0.14772(8) 0.0181(3) Uani 1 1 d . . . . . B4 B 0.65844(7) 0.2355(2) 0.24360(8) 0.0178(3) Uani 1 1 d . . . . . B2 B 0.56513(7) 0.5240(2) 0.20411(8) 0.0170(3) Uani 1 1 d . . . . . B1 B 0.63553(7) 0.6386(2) 0.22490(8) 0.0171(3) Uani 1 1 d . . . . . H12 H 0.7290(7) 0.479(2) 0.2850(8) 0.022(4) Uiso 1 1 d . . . . . H2A H 0.5370(7) 0.592(2) 0.2238(8) 0.028(4) Uiso 1 1 d . . . . . H3A H 0.5584(7) 0.198(2) 0.2421(8) 0.023(4) Uiso 1 1 d . . . . . H5 H 0.4882(7) 0.353(2) 0.0829(8) 0.028(4) Uiso 1 1 d . . . . . H6 H 0.5476(7) 0.721(2) 0.0934(8) 0.021(4) Uiso 1 1 d . . . . . H10 H 0.5803(7) 0.388(2) 0.0345(8) 0.025(4) Uiso 1 1 d . . . . . H7A H 0.6836(7) 0.651(2) 0.1473(8) 0.023(4) Uiso 1 1 d . . . . . H8A H 0.7065(7) 0.258(2) 0.1658(8) 0.023(4) Uiso 1 1 d . . . . . H1A H 0.6531(7) 0.764(2) 0.2586(8) 0.019(4) Uiso 1 1 d . . . . . H4A H 0.6890(7) 0.139(2) 0.2883(8) 0.026(4) Uiso 1 1 d . . . . . H9A H 0.5859(7) 0.060(2) 0.1248(8) 0.024(4) 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 N2 0.0232(6) 0.0186(6) 0.0169(5) 0.0001(4) 0.0091(4) 0.0003(5) N1 0.0180(5) 0.0143(5) 0.0170(5) 0.0005(4) 0.0091(4) 0.0004(4) C10 0.0186(6) 0.0127(6) 0.0162(6) 0.0002(5) 0.0093(5) 0.0008(5) C6 0.0197(7) 0.0125(6) 0.0161(6) 0.0012(5) 0.0094(5) 0.0014(5) C11 0.0151(6) 0.0155(6) 0.0169(6) 0.0009(5) 0.0087(5) -0.0002(5) C9 0.0174(6) 0.0193(7) 0.0220(6) 0.0000(5) 0.0112(5) -0.0005(5) C2 0.0193(7) 0.0171(7) 0.0217(6) 0.0032(5) 0.0056(5) -0.0005(5) C5 0.0211(7) 0.0124(6) 0.0154(6) 0.0025(5) 0.0077(5) 0.0003(5) C1 0.0249(7) 0.0175(7) 0.0156(6) 0.0004(5) 0.0066(5) -0.0002(5) C12 0.0132(6) 0.0194(7) 0.0164(6) 0.0000(5) 0.0079(5) -0.0005(5) C4 0.0213(7) 0.0193(7) 0.0161(6) 0.0021(5) 0.0092(5) -0.0005(5) C8 0.0238(7) 0.0213(7) 0.0230(7) 0.0006(5) 0.0163(5) 0.0014(5) C3 0.0203(7) 0.0209(7) 0.0233(7) 0.0038(5) 0.0111(5) 0.0009(5) C7 0.0249(7) 0.0199(7) 0.0163(6) 0.0005(5) 0.0119(5) 0.0009(5) B5 0.0158(7) 0.0190(7) 0.0165(6) 0.0006(5) 0.0080(5) -0.0008(6) B7 0.0177(7) 0.0192(8) 0.0176(7) 0.0010(5) 0.0100(6) -0.0014(6) B3 0.0174(7) 0.0172(7) 0.0160(6) -0.0001(5) 0.0079(5) -0.0030(6) B8 0.0190(7) 0.0209(8) 0.0171(7) -0.0002(6) 0.0099(6) 0.0021(6) B6 0.0177(7) 0.0173(7) 0.0175(7) 0.0012(5) 0.0091(5) 0.0006(6) B10 0.0185(7) 0.0169(7) 0.0162(6) 0.0008(5) 0.0091(5) 0.0003(6) B9 0.0205(7) 0.0156(7) 0.0170(7) -0.0004(5) 0.0091(5) -0.0002(6) B4 0.0194(7) 0.0157(7) 0.0184(7) 0.0003(5) 0.0101(6) 0.0015(6) B2 0.0150(7) 0.0183(7) 0.0165(6) 0.0009(5) 0.0076(5) 0.0013(6) B1 0.0182(7) 0.0149(7) 0.0185(7) 0.0007(5) 0.0101(6) -0.0003(6) _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 N2 C5 1.3406(16) . ? N2 C1 1.3396(18) . ? N1 C10 1.3311(16) . ? N1 C6 1.3465(16) . ? C10 C11 1.5075(16) . ? C10 C9 1.3887(18) . ? C6 C5 1.4903(18) . ? C6 C7 1.3937(18) . ? C11 C12 1.6322(17) . ? C11 B3 1.7090(18) . ? C11 B4 1.7332(19) . ? C11 B2 1.7082(18) . ? C11 B1 1.7395(18) . ? C9 H9 0.9500 . ? C9 C8 1.3833(17) . ? C2 H2 0.9500 . ? C2 C1 1.382(2) . ? C2 C3 1.3842(18) . ? C5 C4 1.3965(19) . ? C1 H1 0.9500 . ? C12 B7 1.6998(18) . ? C12 B8 1.6955(18) . ? C12 B4 1.7197(19) . ? C12 B1 1.7226(19) . ? C12 H12 0.962(16) . ? C4 H4 0.9500 . ? C4 C3 1.3838(18) . ? C8 H8 0.9500 . ? C8 C7 1.3821(19) . ? C3 H3 0.9500 . ? C7 H7 0.9500 . ? B5 B3 1.7751(19) . ? B5 B6 1.793(2) . ? B5 B10 1.776(2) . ? B5 B9 1.792(2) . ? B5 B2 1.7736(19) . ? B5 H5 1.106(15) . ? B7 B8 1.785(2) . ? B7 B6 1.779(2) . ? B7 B10 1.783(2) . ? B7 B1 1.7772(19) . ? B7 H7A 1.091(15) . ? B3 B9 1.7783(19) . ? B3 B4 1.782(2) . ? B3 B2 1.780(2) . ? B3 H3A 1.100(15) . ? B8 B10 1.781(2) . ? B8 B9 1.783(2) . ? B8 B4 1.7817(19) . ? B8 H8A 1.087(15) . ? B6 B10 1.788(2) . ? B6 B2 1.7835(19) . ? B6 B1 1.7687(19) . ? B6 H6 1.088(15) . ? B10 B9 1.788(2) . ? B10 H10 1.101(14) . ? B9 B4 1.7672(19) . ? B9 H9A 1.091(16) . ? B4 H4A 1.078(16) . ? B2 B1 1.780(2) . ? B2 H2A 1.098(16) . ? B1 H1A 1.074(15) . ? 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 C1 N2 C5 117.07(12) . . ? C10 N1 C6 117.67(11) . . ? N1 C10 C11 115.74(11) . . ? N1 C10 C9 124.21(11) . . ? C9 C10 C11 120.05(11) . . ? N1 C6 C5 116.82(11) . . ? N1 C6 C7 122.15(12) . . ? C7 C6 C5 121.02(11) . . ? C10 C11 C12 117.05(10) . . ? C10 C11 B3 122.28(10) . . ? C10 C11 B4 115.72(10) . . ? C10 C11 B2 122.67(10) . . ? C10 C11 B1 116.33(10) . . ? C12 C11 B3 110.36(9) . . ? C12 C11 B4 61.37(8) . . ? C12 C11 B2 110.24(9) . . ? C12 C11 B1 61.35(8) . . ? B3 C11 B4 62.34(8) . . ? B3 C11 B1 114.24(9) . . ? B4 C11 B1 114.68(9) . . ? B2 C11 B3 62.78(8) . . ? B2 C11 B4 114.34(10) . . ? B2 C11 B1 62.16(8) . . ? C10 C9 H9 121.2 . . ? C8 C9 C10 117.53(12) . . ? C8 C9 H9 121.2 . . ? C1 C2 H2 120.8 . . ? C1 C2 C3 118.36(12) . . ? C3 C2 H2 120.8 . . ? N2 C5 C6 116.15(11) . . ? N2 C5 C4 122.77(12) . . ? C4 C5 C6 121.07(11) . . ? N2 C1 C2 124.12(12) . . ? N2 C1 H1 117.9 . . ? C2 C1 H1 117.9 . . ? C11 C12 B7 112.51(9) . . ? C11 C12 B8 112.57(10) . . ? C11 C12 B4 62.21(8) . . ? C11 C12 B1 62.40(8) . . ? C11 C12 H12 113.5(9) . . ? B7 C12 B4 115.87(10) . . ? B7 C12 B1 62.56(8) . . ? B7 C12 H12 122.6(9) . . ? B8 C12 B7 63.43(8) . . ? B8 C12 B4 62.89(8) . . ? B8 C12 B1 115.67(9) . . ? B8 C12 H12 123.3(9) . . ? B4 C12 B1 116.28(10) . . ? B4 C12 H12 115.0(9) . . ? B1 C12 H12 113.9(10) . . ? C5 C4 H4 120.5 . . ? C3 C4 C5 118.93(12) . . ? C3 C4 H4 120.5 . . ? C9 C8 H8 120.2 . . ? C7 C8 C9 119.51(12) . . ? C7 C8 H8 120.2 . . ? C2 C3 H3 120.6 . . ? C4 C3 C2 118.75(13) . . ? C4 C3 H3 120.6 . . ? C6 C7 H7 120.5 . . ? C8 C7 C6 118.91(12) . . ? C8 C7 H7 120.5 . . ? B3 B5 B6 108.35(10) . . ? B3 B5 B10 107.95(10) . . ? B3 B5 B9 59.81(8) . . ? B3 B5 H5 120.0(8) . . ? B6 B5 H5 122.4(9) . . ? B10 B5 B6 60.12(8) . . ? B10 B5 B9 60.16(8) . . ? B10 B5 H5 123.4(8) . . ? B9 B5 B6 108.43(10) . . ? B9 B5 H5 121.6(9) . . ? B2 B5 B3 60.20(8) . . ? B2 B5 B6 60.01(8) . . ? B2 B5 B10 107.94(10) . . ? B2 B5 B9 108.04(9) . . ? B2 B5 H5 120.7(8) . . ? C12 B7 B8 58.17(8) . . ? C12 B7 B6 104.38(10) . . ? C12 B7 B10 103.67(10) . . ? C12 B7 B1 59.34(8) . . ? C12 B7 H7A 118.3(8) . . ? B8 B7 H7A 120.0(8) . . ? B6 B7 B8 108.40(10) . . ? B6 B7 B10 60.26(8) . . ? B6 B7 H7A 127.0(8) . . ? B10 B7 B8 59.90(8) . . ? B10 B7 H7A 129.0(7) . . ? B1 B7 B8 108.64(10) . . ? B1 B7 B6 59.64(8) . . ? B1 B7 B10 107.95(10) . . ? B1 B7 H7A 117.5(8) . . ? C11 B3 B5 104.76(10) . . ? C11 B3 B9 105.04(10) . . ? C11 B3 B4 59.50(8) . . ? C11 B3 B2 58.59(8) . . ? C11 B3 H3A 117.0(8) . . ? B5 B3 B9 60.57(8) . . ? B5 B3 B4 108.25(9) . . ? B5 B3 B2 59.86(8) . . ? B5 B3 H3A 127.7(7) . . ? B9 B3 B4 59.52(8) . . ? B9 B3 B2 108.38(10) . . ? B9 B3 H3A 128.7(8) . . ? B4 B3 H3A 119.3(8) . . ? B2 B3 B4 108.58(10) . . ? B2 B3 H3A 118.0(8) . . ? C12 B8 B7 58.40(8) . . ? C12 B8 B10 103.92(10) . . ? C12 B8 B9 104.16(10) . . ? C12 B8 B4 59.22(8) . . ? C12 B8 H8A 117.4(8) . . ? B7 B8 H8A 118.8(8) . . ? B10 B8 B7 59.99(8) . . ? B10 B8 B9 60.24(8) . . ? B10 B8 B4 107.92(10) . . ? B10 B8 H8A 129.1(7) . . ? B9 B8 B7 108.35(10) . . ? B9 B8 H8A 128.3(8) . . ? B4 B8 B7 108.69(10) . . ? B4 B8 B9 59.44(8) . . ? B4 B8 H8A 118.0(8) . . ? B5 B6 H6 122.9(8) . . ? B7 B6 B5 107.45(10) . . ? B7 B6 B10 59.96(8) . . ? B7 B6 B2 107.54(9) . . ? B7 B6 H6 122.0(8) . . ? B10 B6 B5 59.49(8) . . ? B10 B6 H6 123.5(7) . . ? B2 B6 B5 59.47(8) . . ? B2 B6 B10 107.00(10) . . ? B2 B6 H6 121.3(7) . . ? B1 B6 B5 107.94(10) . . ? B1 B6 B7 60.12(8) . . ? B1 B6 B10 108.09(10) . . ? B1 B6 B2 60.14(8) . . ? B1 B6 H6 120.0(8) . . ? B5 B10 B7 108.02(10) . . ? B5 B10 B8 108.13(9) . . ? B5 B10 B6 60.39(8) . . ? B5 B10 B9 60.35(8) . . ? B5 B10 H10 122.9(8) . . ? B7 B10 B6 59.78(8) . . ? B7 B10 B9 108.20(9) . . ? B7 B10 H10 121.3(8) . . ? B8 B10 B7 60.11(8) . . ? B8 B10 B6 108.20(10) . . ? B8 B10 B9 59.93(8) . . ? B8 B10 H10 119.9(8) . . ? B6 B10 B9 108.79(10) . . ? B6 B10 H10 122.9(8) . . ? B9 B10 H10 120.7(9) . . ? B5 B9 H9A 123.9(8) . . ? B3 B9 B5 59.63(8) . . ? B3 B9 B8 107.83(10) . . ? B3 B9 B10 107.29(10) . . ? B3 B9 H9A 121.3(8) . . ? B8 B9 B5 107.38(10) . . ? B8 B9 B10 59.83(8) . . ? B8 B9 H9A 121.2(8) . . ? B10 B9 B5 59.49(8) . . ? B10 B9 H9A 123.8(8) . . ? B4 B9 B5 108.15(10) . . ? B4 B9 B3 60.34(8) . . ? B4 B9 B8 60.25(8) . . ? B4 B9 B10 108.23(10) . . ? B4 B9 H9A 119.0(8) . . ? C11 B4 B3 58.16(8) . . ? C11 B4 B8 103.92(10) . . ? C11 B4 B9 104.49(10) . . ? C11 B4 H4A 116.2(8) . . ? C12 B4 C11 56.42(7) . . ? C12 B4 B3 103.14(10) . . ? C12 B4 B8 57.89(8) . . ? C12 B4 B9 103.82(10) . . ? C12 B4 H4A 118.5(9) . . ? B3 B4 H4A 123.5(8) . . ? B8 B4 B3 107.73(10) . . ? B8 B4 H4A 126.0(8) . . ? B9 B4 B3 60.14(8) . . ? B9 B4 B8 60.31(8) . . ? B9 B4 H4A 132.4(9) . . ? C11 B2 B5 104.85(10) . . ? C11 B2 B3 58.63(8) . . ? C11 B2 B6 105.28(10) . . ? C11 B2 B1 59.78(8) . . ? C11 B2 H2A 117.6(8) . . ? B5 B2 B3 59.94(8) . . ? B5 B2 B6 60.52(8) . . ? B5 B2 B1 108.28(10) . . ? B5 B2 H2A 128.6(8) . . ? B3 B2 B6 108.55(10) . . ? B3 B2 H2A 120.2(9) . . ? B6 B2 H2A 126.5(8) . . ? B1 B2 B3 108.89(10) . . ? B1 B2 B6 59.52(8) . . ? B1 B2 H2A 117.3(9) . . ? C11 B1 B7 103.98(10) . . ? C11 B1 B6 104.59(10) . . ? C11 B1 B2 58.06(8) . . ? C11 B1 H1A 117.0(7) . . ? C12 B1 C11 56.26(7) . . ? C12 B1 B7 58.09(7) . . ? C12 B1 B6 103.89(10) . . ? C12 B1 B2 102.96(10) . . ? C12 B1 H1A 119.2(8) . . ? B7 B1 B2 107.80(10) . . ? B7 B1 H1A 125.7(8) . . ? B6 B1 B7 60.24(8) . . ? B6 B1 B2 60.34(8) . . ? B6 B1 H1A 131.5(8) . . ? B2 B1 H1A 123.4(8) . . ? _shelx_res_file ; TITL spok106_0m_a.res in C2/c spok106_0m_a.res created by SHELXL-2016/6 at 12:07:28 on 23-Mar-2018 REM Old TITL spok106_0m in C2/c REM SHELXT solution in C2/c REM R1 0.114, Rweak 0.002, Alpha 0.034, Orientation as input REM Formula found by SHELXT: C11 B11 N2 CELL 1.54178 25.1102 7.1488 20.7681 90 122.287 90 ZERR 8 0.0012 0.0004 0.0009 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H B N UNIT 96 144 80 16 L.S. 10 PLAN 20 SIZE 0.26 0.28 0.29 TEMP -173.15 BOND $H LIST 6 fmap 2 ACTA OMIT -23 3 8 REM REM REM WGHT 0.075400 1.551100 FVAR 0.45942 N2 4 0.844039 0.565831 0.596680 11.00000 0.02323 0.01859 = 0.01688 0.00014 0.00912 0.00025 N1 4 0.725242 0.480323 0.399542 11.00000 0.01800 0.01433 = 0.01699 0.00052 0.00915 0.00044 C10 1 0.663354 0.452408 0.355826 11.00000 0.01855 0.01272 = 0.01620 0.00016 0.00926 0.00081 C6 1 0.750727 0.498621 0.475038 11.00000 0.01968 0.01253 = 0.01609 0.00121 0.00937 0.00139 C11 1 0.636885 0.435058 0.271641 11.00000 0.01507 0.01547 = 0.01691 0.00085 0.00874 -0.00018 C9 1 0.623739 0.438317 0.383230 11.00000 0.01737 0.01935 = 0.02202 0.00000 0.01124 -0.00045 AFIX 43 H9 2 0.579866 0.416532 0.349871 11.00000 -1.20000 AFIX 0 C2 1 0.947350 0.569723 0.615991 11.00000 0.01929 0.01713 = 0.02170 0.00320 0.00562 -0.00053 AFIX 43 H2 2 0.991440 0.585893 0.649987 11.00000 -1.20000 AFIX 0 C5 1 0.820277 0.525461 0.523165 11.00000 0.02107 0.01236 = 0.01541 0.00247 0.00773 0.00027 C1 1 0.906582 0.587788 0.641149 11.00000 0.02491 0.01751 = 0.01556 0.00037 0.00657 -0.00024 AFIX 43 H1 2 0.924001 0.617660 0.693261 11.00000 -1.20000 AFIX 0 C12 1 0.686421 0.455282 0.243928 11.00000 0.01323 0.01937 = 0.01640 -0.00001 0.00793 -0.00051 C4 1 0.857836 0.505605 0.492643 11.00000 0.02125 0.01929 = 0.01605 0.00208 0.00922 -0.00049 AFIX 43 H4 2 0.839384 0.477528 0.440187 11.00000 -1.20000 AFIX 0 C8 1 0.650529 0.457178 0.460903 11.00000 0.02383 0.02130 = 0.02296 0.00056 0.01626 0.00141 AFIX 43 H8 2 0.625147 0.447784 0.482046 11.00000 -1.20000 AFIX 0 C3 1 0.922366 0.527485 0.540033 11.00000 0.02034 0.02093 = 0.02330 0.00378 0.01112 0.00089 AFIX 43 H3 2 0.949015 0.513776 0.520800 11.00000 -1.20000 AFIX 0 C7 1 0.714494 0.489788 0.507519 11.00000 0.02492 0.01994 = 0.01626 0.00053 0.01190 0.00088 AFIX 43 H7 2 0.733453 0.505917 0.560826 11.00000 -1.20000 AFIX 0 B5 3 0.538991 0.379839 0.123058 11.00000 0.01583 0.01899 = 0.01651 0.00058 0.00799 -0.00079 B7 3 0.653789 0.560997 0.157565 11.00000 0.01772 0.01919 = 0.01757 0.00099 0.00998 -0.00138 B3 3 0.578914 0.278485 0.215348 11.00000 0.01737 0.01718 = 0.01603 -0.00013 0.00792 -0.00299 B8 3 0.667831 0.314906 0.168920 11.00000 0.01896 0.02088 = 0.01712 -0.00016 0.00992 0.00213 B6 3 0.574209 0.602461 0.128995 11.00000 0.01772 0.01727 = 0.01753 0.00121 0.00906 0.00061 B10 3 0.593749 0.401957 0.094190 11.00000 0.01850 0.01685 = 0.01620 0.00078 0.00910 0.00033 B9 3 0.596987 0.201548 0.147715 11.00000 0.02048 0.01562 = 0.01699 -0.00038 0.00913 -0.00020 B4 3 0.658440 0.235493 0.243602 11.00000 0.01945 0.01566 = 0.01838 0.00026 0.01009 0.00152 B2 3 0.565125 0.523959 0.204114 11.00000 0.01496 0.01831 = 0.01649 0.00095 0.00756 0.00129 B1 3 0.635532 0.638615 0.224899 11.00000 0.01818 0.01487 = 0.01850 0.00073 0.01006 -0.00026 H12 2 0.728982 0.479044 0.284992 11.00000 0.02171 H2A 2 0.537041 0.591530 0.223822 11.00000 0.02777 H3A 2 0.558364 0.198337 0.242141 11.00000 0.02319 H5 2 0.488189 0.352587 0.082934 11.00000 0.02770 H6 2 0.547573 0.721075 0.093388 11.00000 0.02147 H10 2 0.580266 0.387766 0.034526 11.00000 0.02489 H7A 2 0.683560 0.650970 0.147259 11.00000 0.02305 H8A 2 0.706511 0.257810 0.165818 11.00000 0.02325 H1A 2 0.653095 0.763598 0.258595 11.00000 0.01856 H4A 2 0.689049 0.139433 0.288297 11.00000 0.02585 H9A 2 0.585940 0.059668 0.124788 11.00000 0.02385 HKLF 4 REM spok106_0m_a.res in C2/c REM R1 = 0.0423 for 2529 Fo > 4sig(Fo) and 0.0464 for all 2846 data REM 261 parameters refined using 0 restraints END WGHT 0.0757 1.5623 REM Highest difference peak 0.266, deepest hole -0.263, 1-sigma level 0.044 Q1 1 0.6494 0.4256 0.3087 11.00000 0.05 0.27 Q2 1 0.6455 0.2345 0.1884 11.00000 0.05 0.25 Q3 1 0.5575 0.3983 0.1801 11.00000 0.05 0.25 Q4 1 0.5953 0.6010 0.1896 11.00000 0.05 0.23 Q5 1 0.6114 0.2167 0.2018 11.00000 0.05 0.22 Q6 1 0.5586 0.5131 0.1513 11.00000 0.05 0.22 Q7 1 0.7871 0.5077 0.4997 11.00000 0.05 0.22 Q8 1 0.6221 0.6067 0.1695 11.00000 0.05 0.22 Q9 1 0.8362 0.4939 0.5101 11.00000 0.05 0.22 Q10 1 0.6370 0.4360 0.1335 11.00000 0.05 0.21 Q11 1 0.5680 0.2762 0.1586 11.00000 0.05 0.21 Q12 1 0.6000 0.5240 0.1229 11.00000 0.05 0.20 Q13 1 0.7325 0.5357 0.4908 11.00000 0.05 0.20 Q14 1 0.9272 0.5277 0.6240 11.00000 0.05 0.19 Q15 1 0.7361 0.4495 0.4968 11.00000 0.05 0.19 Q16 1 0.5715 0.4868 0.1120 11.00000 0.05 0.18 Q17 1 0.6833 0.5250 0.4885 11.00000 0.05 0.18 Q18 1 0.6423 0.4934 0.3677 11.00000 0.05 0.18 Q19 1 0.5957 0.4350 0.2380 11.00000 0.05 0.18 Q20 1 0.6251 0.3099 0.2508 11.00000 0.05 0.18 ; _shelx_res_checksum 84179 _shelx_hkl_file ; -2 0 0 1945.06 61.2863 9 2 0 0 1946.02 61.3083 3 -6 0 0 4.24522 1.02793 9 6 0 0 5.55708 1.01204 3 8 0 0 1073.79 35.1204 3 10 0 0 3693.12 117.645 3 12 0 0 1982.48 64.6359 3 14 0 0 853.380 30.0060 3 16 0 0 427.215 16.8483 1 16 0 0 405.375 16.6606 3 16 0 0 424.205 16.1843 8 18 0 0 43.6315 4.98042 1 18 0 0 53.9719 4.35106 8 20 0 0 2.19330 1.81750 1 20 0 0 0.33136 1.54968 8 22 0 0 63.6125 4.64926 8 22 0 0 58.3065 4.82821 1 24 0 0 21.9026 2.70183 8 24 0 0 14.0380 2.39538 1 1 -1 0 2002.40 62.1156 6 -1 -1 0 1960.21 62.1403 6 -1 -1 0 2016.76 61.9867 9 1 1 0 1884.21 62.0868 3 -3 -1 0 4049.02 128.991 9 3 -1 0 3983.44 128.811 6 3 1 0 4251.00 129.199 3 -5 -1 0 811.467 25.8279 9 5 -1 0 773.207 25.6087 6 5 1 0 804.638 25.9990 3 7 -1 0 0.40776 0.45998 6 7 -1 0 0.69051 0.76587 3 -7 -1 0 0.64028 0.73202 9 7 1 0 0.34239 0.77835 3 -9 -1 0 705.289 23.2670 9 9 -1 0 681.244 22.9380 6 9 -1 0 662.203 23.4062 3 9 1 0 723.369 23.6517 3 11 -1 0 1490.33 49.1639 3 11 1 0 1503.17 49.2866 3 13 1 0 91.1963 5.64519 3 15 -1 0 17.3031 2.55368 8 15 -1 0 24.0842 3.46277 1 15 1 0 19.5447 2.92936 3 15 1 0 15.9168 2.81247 8 17 -1 0 3.75577 2.06155 1 17 -1 0 3.82942 2.20998 8 17 -1 0 5.40988 2.24442 11 17 1 0 3.45988 1.65962 8 19 -1 0 40.0519 4.68305 1 19 -1 0 24.1028 3.35048 8 19 1 0 36.5777 3.66265 8 21 -1 0 133.166 7.24636 8 21 -1 0 127.831 7.67574 1 21 1 0 140.569 7.17868 8 23 -1 0 4.00756 2.13712 1 23 -1 0 5.38694 1.89586 8 23 1 0 3.10808 1.79947 8 25 -1 0 -0.3274 1.48748 1 25 -1 0 0.21074 1.25085 8 25 1 0 1.09259 1.33939 8 -2 -2 0 3522.72 113.281 9 2 -2 0 3682.22 113.530 6 -2 -2 0 3611.72 113.782 6 2 2 0 3558.07 113.691 3 4 -2 0 234.133 7.74632 9 -4 -2 0 243.880 8.62913 9 4 -2 0 244.822 8.56763 6 4 2 0 252.592 8.98666 3 6 -2 0 1.51332 0.67689 6 -6 -2 0 2.14865 0.89791 9 6 2 0 1.27303 0.89113 3 -8 -2 0 9.58672 1.49239 9 8 2 0 9.97318 1.89139 3 10 2 0 1284.35 42.8033 3 12 2 0 7.13034 1.83514 3 14 -2 0 317.265 13.4089 11 14 -2 0 307.777 13.3775 1 14 2 0 345.648 13.7408 3 14 2 0 308.245 12.6104 8 16 -2 0 30.3005 3.96256 11 16 -2 0 34.1741 3.50290 8 16 -2 0 24.4852 3.89075 1 16 2 0 33.6108 3.37590 8 18 -2 0 11.2994 2.34987 8 18 -2 0 9.32260 3.29485 1 18 -2 0 7.75809 3.28939 11 18 2 0 7.40896 2.49889 8 20 -2 0 1.03957 1.47771 8 20 -2 0 2.22706 2.19013 1 20 2 0 2.20093 1.63311 8 22 -2 0 15.3342 3.47334 1 22 -2 0 15.1749 2.23257 8 22 2 0 22.5583 2.88528 8 24 -2 0 102.897 5.78147 1 24 2 0 95.8755 4.99490 8 -1 -3 0 187.243 6.93930 9 1 -3 0 204.723 7.86793 6 -1 -3 0 204.376 7.95306 6 1 3 0 191.956 7.80691 3 3 -3 0 304.090 10.8479 6 -3 -3 0 291.709 10.3975 9 3 3 0 292.523 11.0944 3 -5 -3 0 347.008 11.9922 9 5 -3 0 318.329 11.8304 6 5 3 0 338.313 12.5851 3 -7 -3 0 286.928 10.9031 9 7 3 0 296.268 11.4132 3 9 3 0 837.206 29.0726 3 11 3 0 203.035 9.40356 3 13 -3 0 26.0268 3.60550 1 13 -3 0 26.5747 3.66609 11 13 3 0 22.4713 3.46463 3 15 -3 0 39.7267 4.56988 1 15 -3 0 26.7908 4.04610 11 17 -3 0 15.5713 3.61367 11 17 -3 0 12.8629 3.48076 1 17 3 0 17.5468 2.70080 8 19 -3 0 235.736 11.7804 11 19 -3 0 238.416 11.5881 1 19 3 0 230.485 10.0853 8 21 -3 0 9.29751 3.12429 1 21 -3 0 8.34452 2.48525 11 21 3 0 4.24857 2.60807 5 21 3 0 8.33584 1.94843 8 23 -3 0 83.5968 5.27415 1 23 3 0 92.5745 5.02743 7 0 -4 0 2626.57 87.0588 6 0 4 0 2777.73 87.2454 3 2 -4 0 2270.52 74.2997 6 -2 4 0 2304.51 74.4833 3 2 4 0 2318.51 74.6298 3 4 4 0 81.2595 5.08017 3 6 4 0 5.37581 1.87404 3 8 4 0 12.1758 2.25842 3 10 -4 0 203.739 9.73409 11 10 -4 0 183.147 11.5491 2 10 4 0 210.148 9.69814 3 12 -4 0 189.828 10.0917 11 14 -4 0 134.199 7.66139 1 14 -4 0 128.727 8.36792 11 16 -4 0 2.84682 2.33029 11 16 -4 0 1.78313 1.94218 1 18 -4 0 37.1905 4.16831 1 18 -4 0 41.7362 4.75979 11 18 4 0 53.7553 5.60656 5 20 -4 0 13.5049 2.60555 1 20 -4 0 14.1667 3.02194 11 20 4 0 20.6572 3.46123 5 22 -4 0 98.8775 5.33246 1 22 4 0 97.0056 5.43453 7 22 4 0 96.3294 5.41659 5 -1 -5 0 190.390 11.5514 2 1 -5 0 141.908 9.11807 2 -1 5 0 142.542 7.70734 3 1 5 0 144.908 7.68413 3 3 -5 0 7.61231 3.61125 2 3 5 0 6.90379 2.26025 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4 11 69.9834 4.28378 7 -23 5 11 19.7215 2.95917 4 -21 5 11 264.888 12.7830 4 -19 5 11 7.63462 2.62942 12 -19 5 11 11.7884 3.94565 4 -17 5 11 1.86448 2.21251 10 -17 5 11 1.11159 2.32582 12 -17 5 11 2.77520 2.58577 4 -15 5 11 0.84095 3.25683 10 -15 5 11 2.33500 2.61743 12 -15 5 11 0.39323 2.30799 4 13 -5 -11 76.1983 6.48536 2 -13 5 11 67.8637 6.97488 10 -13 5 11 76.4029 7.27688 12 -13 5 11 64.3838 6.04008 4 11 -5 -11 1.93360 2.54388 2 -11 5 11 2.56093 2.05320 5 -11 5 11 2.67494 2.92516 4 -11 5 11 2.55479 2.75459 10 -11 5 11 3.00884 3.39937 12 9 -5 -11 1.46496 2.51452 2 -9 5 11 2.88323 2.61779 10 -9 5 11 0.29932 2.25588 12 -9 5 11 1.82288 2.75443 5 -7 -5 11 2.17564 3.35549 2 7 -5 -11 6.32850 3.18904 2 -7 5 11 5.40812 2.78281 12 -7 5 11 5.56369 3.10974 5 -7 5 11 3.71261 2.81843 10 -7 5 11 7.38253 2.73772 13 5 -5 -11 34.7143 5.51138 2 -5 -5 11 24.4076 4.82076 2 -5 5 11 37.7342 5.10767 10 -5 5 11 25.9063 4.25344 5 -5 5 11 35.5242 4.75625 12 -5 5 11 33.1550 4.07035 13 3 -5 -11 4.66495 4.07291 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-16 0 23 1.42980 1.71266 13 -16 0 23 -0.1101 1.56184 7 -16 0 23 -1.4587 1.84488 10 -14 0 23 0.91353 1.70515 7 -14 0 23 -1.0195 1.71825 13 -12 0 23 2.13923 1.79554 7 -12 0 23 3.37415 2.57590 13 -10 0 23 0.40082 1.45171 13 10 0 -23 0.66872 2.05790 2 -10 0 23 -1.5292 1.59429 7 -8 0 23 0.06152 1.76531 7 8 0 -23 -0.6585 2.20457 2 -8 0 23 0.54452 1.54497 13 -6 0 23 0.64716 1.54567 7 6 0 -23 0.65709 2.33854 2 -23 -1 23 14.4170 2.52835 10 -21 -1 23 78.5218 5.02227 4 -21 -1 23 86.4557 4.99577 13 -21 1 23 90.6562 4.83669 13 -21 1 23 88.5084 5.55561 10 -19 -1 23 -0.4353 1.97870 10 -19 -1 23 -0.9847 1.68246 13 -19 1 23 1.19951 1.61977 13 -19 1 23 1.21708 2.12890 10 -17 -1 23 0.30483 1.93616 10 -17 -1 23 -0.8122 1.68966 7 -17 -1 23 0.19567 2.52516 13 -17 1 23 -1.8064 2.31459 13 -17 1 23 1.07898 1.85720 10 -17 1 23 -1.2269 1.69951 5 -15 -1 23 0.09822 1.84664 7 -15 -1 23 0.16316 1.91161 10 -15 -1 23 1.17381 1.78402 13 -15 1 23 0.03993 1.20117 7 -15 1 23 0.58033 1.87512 13 -15 1 23 0.32391 1.74827 10 -13 -1 23 2.13062 1.87113 7 -13 -1 23 1.51815 1.84630 13 -13 1 23 1.10958 1.45859 7 -13 1 23 1.98018 1.86556 13 -11 -1 23 7.29315 1.89671 13 11 -1 -23 6.33407 3.20630 2 -11 -1 23 16.6722 2.64920 7 -11 1 23 7.65623 2.28806 7 -11 1 23 10.8804 2.31873 13 -9 -1 23 31.0117 3.33392 7 9 -1 -23 31.5139 4.36277 2 -7 -1 23 39.6077 3.44191 7 7 -1 -23 41.5641 4.58837 2 -7 1 23 39.9544 3.51308 7 -22 2 23 8.02923 2.23031 10 -20 2 23 17.6270 2.89382 10 -20 2 23 5.83128 2.14454 5 -20 2 23 7.15116 1.61578 13 -18 2 23 52.6621 4.29597 5 -18 2 23 48.7458 3.81522 13 -18 2 23 51.7468 4.44314 10 -16 -2 23 5.52534 1.96360 13 -16 2 23 2.42504 1.90014 10 -16 2 23 1.71584 1.81141 13 -16 2 23 3.14257 2.01792 5 -14 -2 23 1.80876 1.63876 13 -14 -2 23 0.45253 2.47026 7 -14 2 23 5.06574 1.94886 13 -14 2 23 3.45282 1.74976 10 -14 2 23 2.76203 1.83683 5 12 -2 -23 91.7140 5.93280 2 -12 -2 23 94.5346 4.95835 13 -12 -2 23 98.4906 5.97191 7 -12 2 23 99.8542 5.46579 13 -10 -2 23 9.98428 2.13995 7 10 -2 -23 10.0729 2.77336 2 -10 2 23 7.17378 2.01353 13 -8 -2 23 1.06517 1.37966 7 8 -2 -23 2.64829 2.21748 2 -8 2 23 -0.0486 1.39957 13 -19 3 23 36.1231 3.51932 10 -19 3 23 25.7392 3.12466 5 -17 3 23 243.100 10.0788 5 -15 3 23 5.59015 1.68689 13 -15 3 23 7.97363 2.03292 5 -13 3 23 53.7758 3.66173 13 -11 3 23 3.86838 1.45265 13 -22 0 24 530.953 18.6859 13 -20 0 24 132.740 6.47470 13 -20 0 24 140.525 6.91394 10 -18 0 24 43.7403 3.51403 13 -18 0 24 40.8475 3.56004 10 -16 0 24 170.472 7.50331 13 -16 0 24 155.902 7.09892 7 -16 0 24 147.545 7.32116 10 -14 0 24 0.56778 1.57586 7 -14 0 24 1.85301 1.70441 13 -12 0 24 21.8751 2.56064 13 -12 0 24 26.7559 2.98190 7 -10 0 24 1.90589 1.67340 7 -21 -1 24 14.7267 2.42971 10 -21 1 24 10.6934 2.32364 10 -21 1 24 10.4049 2.52111 13 -19 -1 24 0.86526 1.41718 13 -19 1 24 -0.0331 1.39125 13 -19 1 24 0.29630 1.61258 10 -17 -1 24 0.36213 1.43892 13 -17 -1 24 0.33673 1.45439 10 -17 1 24 1.21534 1.49684 10 -17 1 24 1.93778 1.47369 13 -15 -1 24 7.99207 1.97700 13 -15 -1 24 3.46328 1.89482 7 -15 1 24 6.56265 1.78849 13 -15 1 24 3.71580 1.35852 7 -13 -1 24 -0.1541 1.65538 7 -13 -1 24 0.66317 1.39845 13 -13 1 24 1.23724 1.37560 7 -13 1 24 2.68570 1.72451 13 -11 -1 24 276.606 10.6510 7 -11 1 24 252.912 10.3120 7 -11 1 24 265.946 10.4588 13 -18 2 24 86.3256 5.33032 10 -16 2 24 25.2193 2.73775 13 -14 2 24 15.9678 2.28169 13 -12 2 24 103.021 5.16062 13 -16 0 25 -2.1798 1.27166 13 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.7008 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54178 25.104 7.152 20.779 90.012 122.297 90.031 ) ; _shelx_hkl_checksum 63487 _olex2_submission_special_instructions 'No special instructions were received'