data_mo_6h_0m _audit_creation_date 2023-01-12 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelx_SHELXL_version_number '2019/2' _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 'C32 H29 B N2' _chemical_formula_sum 'C32 H29 B N2' _chemical_formula_weight 452.38 _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' 0.0033 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' 'B' 'B' 0.0013 0.0007 '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' _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 60 _space_group_name_H-M_alt 'P b c n' _space_group_name_Hall '-P 2n 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.9917(4) _cell_length_b 14.1697(5) _cell_length_c 15.7360(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2450.87(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3707 _cell_measurement_temperature 301.00 _cell_measurement_theta_max 24.254 _cell_measurement_theta_min 2.345 _shelx_estimated_absorpt_T_max 0.993 _shelx_estimated_absorpt_T_min 0.972 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6811 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1126 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.9134. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 960 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_av_unetI/netI 0.0282 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 22940 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.288 _diffrn_reflns_theta_min 2.345 _diffrn_ambient_temperature 301.00 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2054 _reflns_number_total 3048 _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 V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.148 _refine_diff_density_min -0.182 _refine_diff_density_rms 0.037 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 178 _refine_ls_number_reflns 3048 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0730 _refine_ls_R_factor_gt 0.0463 _refine_ls_restrained_S_all 1.055 _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^)+(0.0610P)^2^+0.4755P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1201 _refine_ls_wR_factor_ref 0.1444 _refine_special_details ? _olex2_refinement_description ; 1. Rigid bond restraints C17, C18, C19, C20, C21 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 2. Others Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5) H19D(0.5) H20A(0.5) H20B(0.5) C21(0.5) H21(0.5) H20C(0.5) H20D(0.5) 3.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16) 3.b Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H19D,H20A,H20B), C21(H21,H20C, H20D) ; _atom_sites_solution_hydrogens geom _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 N14 N 0.35458(11) 0.38966(9) 0.36390(8) 0.0512(3) Uani 1 1 d . . . . . C1 C 0.57433(19) 0.80305(14) 0.43865(13) 0.0743(6) Uani 1 1 d . . . . . H1 H 0.597527 0.861539 0.460013 0.089 Uiso 1 1 calc R U . . . C2 C 0.49249(18) 0.74934(14) 0.48137(12) 0.0681(5) Uani 1 1 d . . . . . H2 H 0.460924 0.771180 0.532560 0.082 Uiso 1 1 calc R U . . . C3 C 0.45420(15) 0.66083(12) 0.44966(10) 0.0557(4) Uani 1 1 d . . . . . C4 C 0.49937(13) 0.62795(11) 0.37037(10) 0.0489(4) Uani 1 1 d . . . . . C5 C 0.58693(15) 0.68505(12) 0.32939(11) 0.0572(4) Uani 1 1 d . . . . . H5 H 0.620653 0.664307 0.278510 0.069 Uiso 1 1 calc R U . . . C6 C 0.62378(18) 0.76991(13) 0.36210(12) 0.0681(5) Uani 1 1 d . . . . . H6 H 0.681727 0.805649 0.333489 0.082 Uiso 1 1 calc R U . . . C7 C 0.37379(16) 0.60233(13) 0.49554(11) 0.0635(5) Uani 1 1 d . . . . . H7 H 0.342491 0.623644 0.546980 0.076 Uiso 1 1 calc R U . . . C8 C 0.34096(15) 0.51599(13) 0.46671(10) 0.0599(4) Uani 1 1 d . . . . . H8 H 0.289122 0.478599 0.499082 0.072 Uiso 1 1 calc R U . . . C9 C 0.38510(13) 0.48171(11) 0.38708(9) 0.0480(3) Uani 1 1 d . . . . . C10 C 0.45980(13) 0.53867(10) 0.33603(9) 0.0459(3) Uani 1 1 d . . . . . C12 C 0.500000 0.38976(15) 0.250000 0.0452(5) Uani 1 2 d S T P . . C13 C 0.42550(13) 0.33861(11) 0.30641(9) 0.0469(3) Uani 1 1 d . . . . . C15 C 0.25090(15) 0.34211(13) 0.40359(12) 0.0639(5) Uani 1 1 d . . . . . H15A H 0.217583 0.296744 0.364712 0.096 Uiso 1 1 calc R U . . . H15B H 0.189771 0.387858 0.417778 0.096 Uiso 1 1 calc R U . . . H15C H 0.277361 0.310539 0.454305 0.096 Uiso 1 1 calc R U . . . C16 C 0.42273(14) 0.24020(11) 0.30414(10) 0.0520(4) Uani 1 1 d . . . . . H16 H 0.368997 0.207425 0.338967 0.062 Uiso 1 1 calc R U . . . C17 C 0.500000 0.19091(15) 0.250000 0.0510(5) Uani 1 2 d S TU P . . C18 C 0.500000 0.08296(17) 0.250000 0.0671(7) Uani 1 2 d S TU P A 1 C19 C 0.5348(9) 0.0505(3) 0.3428(4) 0.130(2) Uani 0.5 1 d . U P . . H19A H 0.618410 0.065705 0.353826 0.195 Uiso 0.5 1 calc R U P A 1 H19B H 0.523132 -0.016367 0.347989 0.195 Uiso 0.5 1 calc R U P A 1 H19C H 0.483857 0.082555 0.383172 0.195 Uiso 0.5 1 calc R U P A 1 C20 C 0.4140(7) 0.0378(3) 0.3091(5) 0.1072(19) Uani 0.5 1 d . U P . . H19D H 0.436833 0.052341 0.366554 0.161 Uiso 0.5 1 calc R U P A 1 H20A H 0.415684 -0.029328 0.300991 0.161 Uiso 0.5 1 calc R U P A 1 H20B H 0.333339 0.060961 0.298447 0.161 Uiso 0.5 1 calc R U P A 1 C21 C 0.3713(5) 0.0468(4) 0.2330(6) 0.116(2) Uani 0.5 1 d . U P . . H21 H 0.344534 0.068598 0.178301 0.174 Uiso 0.5 1 calc R U P A 1 H20C H 0.317294 0.070138 0.276080 0.174 Uiso 0.5 1 calc R U P A 1 H20D H 0.371213 -0.020902 0.233821 0.174 Uiso 0.5 1 calc R U P A 1 B11 B 0.500000 0.49602(17) 0.250000 0.0440(5) Uani 1 2 d S T 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 N14 0.0468(7) 0.0551(7) 0.0517(7) 0.0060(6) 0.0138(5) 0.0046(6) C1 0.0778(12) 0.0650(11) 0.0800(13) -0.0220(10) -0.0259(11) 0.0086(10) C2 0.0659(10) 0.0758(12) 0.0626(11) -0.0222(9) -0.0180(9) 0.0215(10) C3 0.0533(9) 0.0634(10) 0.0505(8) -0.0085(7) -0.0099(7) 0.0206(8) C4 0.0479(7) 0.0526(8) 0.0461(8) -0.0020(6) -0.0073(6) 0.0108(7) C5 0.0611(9) 0.0581(9) 0.0525(9) -0.0055(7) -0.0086(7) 0.0013(8) C6 0.0713(11) 0.0641(11) 0.0690(11) -0.0066(9) -0.0162(9) -0.0054(9) C7 0.0600(10) 0.0822(12) 0.0484(9) -0.0113(8) 0.0027(7) 0.0245(9) C8 0.0538(9) 0.0764(12) 0.0494(9) 0.0031(8) 0.0112(7) 0.0158(8) C9 0.0441(7) 0.0551(9) 0.0448(7) 0.0036(6) 0.0034(6) 0.0126(6) C10 0.0441(7) 0.0505(8) 0.0433(7) 0.0012(6) -0.0011(6) 0.0082(6) C12 0.0420(10) 0.0517(11) 0.0419(10) 0.000 0.0038(8) 0.000 C13 0.0439(7) 0.0514(8) 0.0454(8) 0.0030(6) 0.0041(6) 0.0034(6) C15 0.0524(9) 0.0686(11) 0.0706(11) 0.0159(9) 0.0206(8) 0.0063(8) C16 0.0517(8) 0.0506(8) 0.0536(9) 0.0063(7) 0.0076(7) -0.0016(7) C17 0.0503(11) 0.0495(11) 0.0533(12) 0.000 0.0030(9) 0.000 C18 0.0702(15) 0.0494(13) 0.0817(18) 0.000 0.0148(13) 0.000 C19 0.227(7) 0.053(3) 0.111(4) 0.012(3) -0.023(5) 0.028(4) C20 0.128(5) 0.049(2) 0.145(5) 0.015(3) 0.060(4) -0.008(3) C21 0.095(3) 0.062(3) 0.190(6) -0.030(4) 0.011(4) -0.019(3) B11 0.0375(10) 0.0506(12) 0.0439(11) 0.000 -0.0015(9) 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 N14 C9 1.395(2) . ? N14 C13 1.3962(18) . ? N14 C15 1.4638(19) . ? C1 H1 0.9300 . ? C1 C2 1.357(3) . ? C1 C6 1.403(3) . ? C2 H2 0.9300 . ? C2 C3 1.414(2) . ? C3 C4 1.421(2) . ? C3 C7 1.411(3) . ? C4 C5 1.413(2) . ? C4 C10 1.443(2) . ? C5 H5 0.9300 . ? C5 C6 1.369(2) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.354(2) . ? C8 H8 0.9300 . ? C8 C9 1.429(2) . ? C9 C10 1.404(2) . ? C10 B11 1.5469(17) . ? C12 C13 1.4085(18) . ? C12 C13 1.4086(18) 3_655 ? C12 B11 1.506(3) . ? C13 C16 1.395(2) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16 0.9300 . ? C16 C17 1.3911(19) . ? C17 C18 1.530(3) . ? C18 C19 1.578(6) 3_655 ? C18 C19 1.578(6) . ? C18 C20 1.473(5) . ? C18 C20 1.473(5) 3_655 ? C18 C21 1.528(5) . ? C18 C21 1.528(5) 3_655 ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H19D 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C21 H21 0.9600 . ? C21 H20C 0.9600 . ? C21 H20D 0.9600 . ? 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 N14 C13 121.30(12) . . ? C9 N14 C15 120.39(13) . . ? C13 N14 C15 118.21(13) . . ? C2 C1 H1 120.2 . . ? C2 C1 C6 119.65(18) . . ? C6 C1 H1 120.2 . . ? C1 C2 H2 119.3 . . ? C1 C2 C3 121.33(18) . . ? C3 C2 H2 119.3 . . ? C2 C3 C4 119.78(17) . . ? C7 C3 C2 121.81(16) . . ? C7 C3 C4 118.40(15) . . ? C3 C4 C10 120.73(15) . . ? C5 C4 C3 116.79(15) . . ? C5 C4 C10 122.44(14) . . ? C4 C5 H5 118.9 . . ? C6 C5 C4 122.19(17) . . ? C6 C5 H5 118.9 . . ? C1 C6 H6 119.9 . . ? C5 C6 C1 120.15(19) . . ? C5 C6 H6 119.9 . . ? C3 C7 H7 119.1 . . ? C8 C7 C3 121.78(15) . . ? C8 C7 H7 119.1 . . ? C7 C8 H8 119.6 . . ? C7 C8 C9 120.70(16) . . ? C9 C8 H8 119.6 . . ? N14 C9 C8 117.74(14) . . ? N14 C9 C10 121.89(13) . . ? C10 C9 C8 120.33(15) . . ? C4 C10 B11 125.75(14) . . ? C9 C10 C4 117.77(13) . . ? C9 C10 B11 116.31(14) . . ? C13 C12 C13 118.05(19) . 3_655 ? C13 C12 B11 120.97(9) 3_655 . ? C13 C12 B11 120.97(9) . . ? N14 C13 C12 117.80(14) . . ? C16 C13 N14 121.48(13) . . ? C16 C13 C12 120.72(14) . . ? N14 C15 H15A 109.5 . . ? N14 C15 H15B 109.5 . . ? N14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16 119.9 . . ? C17 C16 C13 120.28(15) . . ? C17 C16 H16 119.9 . . ? C16 C17 C16 119.7(2) . 3_655 ? C16 C17 C18 120.14(10) . . ? C16 C17 C18 120.14(10) 3_655 . ? C17 C18 C19 106.9(2) . . ? C17 C18 C19 106.9(2) . 3_655 ? C19 C18 C19 146.2(4) . 3_655 ? C20 C18 C17 115.7(2) 3_655 . ? C20 C18 C17 115.7(2) . . ? C20 C18 C19 107.6(3) 3_655 . ? C20 C18 C19 107.6(3) . 3_655 ? C20 C18 C19 56.2(4) . . ? C20 C18 C19 56.2(4) 3_655 3_655 ? C20 C18 C20 128.5(4) . 3_655 ? C20 C18 C21 51.0(3) . . ? C20 C18 C21 109.8(3) . 3_655 ? C20 C18 C21 51.0(3) 3_655 3_655 ? C20 C18 C21 109.8(3) 3_655 . ? C21 C18 C17 109.6(2) . . ? C21 C18 C17 109.6(2) 3_655 . ? C21 C18 C19 61.1(4) 3_655 . ? C21 C18 C19 106.8(4) 3_655 3_655 ? C21 C18 C19 106.8(4) . . ? C21 C18 C19 61.1(4) . 3_655 ? C21 C18 C21 140.9(5) . 3_655 ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H19D 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H19D C20 H20A 109.5 . . ? H19D C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C21 C19 61.0(3) . 3_655 ? C18 C21 H21 109.5 . . ? C18 C21 H20C 109.5 . . ? C18 C21 H20D 109.5 . . ? C19 C21 H21 60.8 3_655 . ? C19 C21 H20C 158.0 3_655 . ? C19 C21 H20D 92.5 3_655 . ? H21 C21 H20C 109.5 . . ? H21 C21 H20D 109.5 . . ? H20C C21 H20D 109.5 . . ? C10 B11 C10 134.0(2) . 3_655 ? C12 B11 C10 113.00(10) . . ? C12 B11 C10 113.00(10) . 3_655 ? 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 N14 C9 C10 C4 -171.97(13) . . . . ? N14 C9 C10 B11 3.64(19) . . . . ? N14 C13 C16 C17 -175.88(12) . . . . ? C1 C2 C3 C4 -1.7(2) . . . . ? C1 C2 C3 C7 176.82(16) . . . . ? C2 C1 C6 C5 1.9(3) . . . . ? C2 C3 C4 C5 3.4(2) . . . . ? C2 C3 C4 C10 -178.82(14) . . . . ? C2 C3 C7 C8 -177.34(16) . . . . ? C3 C4 C5 C6 -2.5(2) . . . . ? C3 C4 C10 C9 -6.1(2) . . . . ? C3 C4 C10 B11 178.75(12) . . . . ? C3 C7 C8 C9 -1.4(3) . . . . ? C4 C3 C7 C8 1.2(2) . . . . ? C4 C5 C6 C1 -0.1(3) . . . . ? C4 C10 B11 C10 -29.76(11) . . . 3_655 ? C4 C10 B11 C12 150.24(11) . . . . ? C5 C4 C10 C9 171.59(13) . . . . ? C5 C4 C10 B11 -3.6(2) . . . . ? C6 C1 C2 C3 -1.0(3) . . . . ? C7 C3 C4 C5 -175.21(14) . . . . ? C7 C3 C4 C10 2.6(2) . . . . ? C7 C8 C9 N14 175.64(14) . . . . ? C7 C8 C9 C10 -2.3(2) . . . . ? C8 C9 C10 C4 5.9(2) . . . . ? C8 C9 C10 B11 -178.46(12) . . . . ? C9 N14 C13 C12 -22.50(19) . . . . ? C9 N14 C13 C16 157.85(15) . . . . ? C9 C10 B11 C10 155.03(13) . . . 3_655 ? C9 C10 B11 C12 -24.97(12) . . . . ? C10 C4 C5 C6 179.72(15) . . . . ? C12 C13 C16 C17 4.5(2) . . . . ? C13 N14 C9 C8 -156.24(14) . . . . ? C13 N14 C9 C10 21.7(2) . . . . ? C13 C12 C13 N14 178.12(15) 3_655 . . . ? C13 C12 C13 C16 -2.23(11) 3_655 . . . ? C13 C12 B11 C10 24.61(9) . . . . ? C13 C12 B11 C10 -155.39(9) . . . 3_655 ? C13 C12 B11 C10 24.61(9) 3_655 . . 3_655 ? C13 C12 B11 C10 -155.39(9) 3_655 . . . ? C13 C16 C17 C16 -2.22(10) . . . 3_655 ? C13 C16 C17 C18 177.77(10) . . . . ? C15 N14 C9 C8 20.0(2) . . . . ? C15 N14 C9 C10 -162.07(14) . . . . ? C15 N14 C13 C12 161.20(12) . . . . ? C15 N14 C13 C16 -18.4(2) . . . . ? C16 C17 C18 C19 -59.6(4) . . . . ? C16 C17 C18 C19 120.4(4) . . . 3_655 ? C16 C17 C18 C19 120.4(4) 3_655 . . . ? C16 C17 C18 C19 -59.6(4) 3_655 . . 3_655 ? C16 C17 C18 C20 -179.5(4) . . . 3_655 ? C16 C17 C18 C20 -179.5(4) 3_655 . . . ? C16 C17 C18 C20 0.5(4) . . . . ? C16 C17 C18 C20 0.5(4) 3_655 . . 3_655 ? C16 C17 C18 C21 55.8(4) . . . . ? C16 C17 C18 C21 -124.2(4) . . . 3_655 ? C16 C17 C18 C21 55.8(4) 3_655 . . 3_655 ? C16 C17 C18 C21 -124.2(4) 3_655 . . . ? C17 C18 C21 C19 99.0(3) . . . 3_655 ? C19 C18 C21 C19 -145.5(4) . . . 3_655 ? C20 C18 C21 C19 -29.1(4) 3_655 . . 3_655 ? C20 C18 C21 C19 -153.2(5) . . . 3_655 ? C21 C18 C21 C19 -81.0(3) 3_655 . . 3_655 ? B11 C12 C13 N14 -1.88(15) . . . . ? B11 C12 C13 C16 177.77(11) . . . . ? _shelx_res_file ; TITL mo_6h_0m_a.res in Pbcn mo_6h_0m.res created by SHELXL-2019/2 at 13:27:54 on 27-Oct-2022 REM Old TITL mo_6H_0m in Pbcn REM SHELXT solution in Pbcn: R1 0.227, Rweak 0.007, Alpha 0.029 REM 0.413 for 343 systematic absences, Orientation as input REM Formula found by SHELXT: C33 B N2 CELL 0.71073 10.9917 14.1697 15.736 90 90 90 ZERR 4 0.0004 0.0005 0.0006 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H B N UNIT 128 116 4 8 EQIV $1 1-X,+Y,0.5-Z DELU C17 C18 C19 C20 C21 L.S. 40 0 0 PLAN 2 SIZE 0.4 0.1 0.1 TEMP 27.85 CONF FREE C21 C20 FREE C19 C20 FREE C19 C21 FREE C19 C21_$1 BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.061000 0.475500 FVAR 0.67462 N14 4 0.354580 0.389658 0.363902 11.00000 0.04678 0.05513 = 0.05174 0.00599 0.01379 0.00464 C1 1 0.574331 0.803049 0.438651 11.00000 0.07781 0.06500 = 0.08005 -0.02202 -0.02589 0.00863 AFIX 43 H1 2 0.597527 0.861539 0.460013 11.00000 -1.20000 AFIX 0 C2 1 0.492487 0.749339 0.481374 11.00000 0.06594 0.07583 = 0.06259 -0.02219 -0.01803 0.02153 AFIX 43 H2 2 0.460924 0.771180 0.532560 11.00000 -1.20000 AFIX 0 C3 1 0.454204 0.660829 0.449656 11.00000 0.05333 0.06343 = 0.05047 -0.00850 -0.00994 0.02060 C4 1 0.499373 0.627949 0.370373 11.00000 0.04786 0.05262 = 0.04611 -0.00204 -0.00725 0.01079 C5 1 0.586932 0.685053 0.329393 11.00000 0.06107 0.05805 = 0.05251 -0.00548 -0.00858 0.00131 AFIX 43 H5 2 0.620653 0.664307 0.278510 11.00000 -1.20000 AFIX 0 C6 1 0.623778 0.769907 0.362099 11.00000 0.07132 0.06409 = 0.06896 -0.00657 -0.01620 -0.00536 AFIX 43 H6 2 0.681727 0.805649 0.333489 11.00000 -1.20000 AFIX 0 C7 1 0.373795 0.602328 0.495538 11.00000 0.06002 0.08216 = 0.04837 -0.01130 0.00267 0.02454 AFIX 43 H7 2 0.342491 0.623644 0.546980 11.00000 -1.20000 AFIX 0 C8 1 0.340960 0.515994 0.466711 11.00000 0.05385 0.07638 = 0.04943 0.00313 0.01117 0.01577 AFIX 43 H8 2 0.289122 0.478599 0.499082 11.00000 -1.20000 AFIX 0 C9 1 0.385099 0.481714 0.387084 11.00000 0.04410 0.05505 = 0.04480 0.00363 0.00338 0.01263 C10 1 0.459801 0.538671 0.336025 11.00000 0.04410 0.05047 = 0.04327 0.00125 -0.00114 0.00824 C12 1 0.500000 0.389763 0.250000 10.50000 0.04205 0.05172 = 0.04186 0.00000 0.00378 0.00000 C13 1 0.425500 0.338607 0.306410 11.00000 0.04390 0.05143 = 0.04536 0.00304 0.00406 0.00340 C15 1 0.250903 0.342109 0.403589 11.00000 0.05236 0.06863 = 0.07061 0.01592 0.02064 0.00628 AFIX 137 H15A 2 0.217583 0.296744 0.364712 11.00000 -1.50000 H15B 2 0.189771 0.387858 0.417778 11.00000 -1.50000 H15C 2 0.277361 0.310539 0.454305 11.00000 -1.50000 AFIX 0 C16 1 0.422730 0.240202 0.304139 11.00000 0.05169 0.05059 = 0.05362 0.00629 0.00763 -0.00164 AFIX 43 H16 2 0.368997 0.207425 0.338967 11.00000 -1.20000 AFIX 0 C17 1 0.500000 0.190905 0.250000 10.50000 0.05028 0.04951 = 0.05328 0.00000 0.00295 0.00000 PART 1 C18 1 0.500000 0.082958 0.250000 10.50000 0.07019 0.04941 = 0.08170 0.00000 0.01481 0.00000 PART 0 C19 1 0.534754 0.050537 0.342840 10.50000 0.22692 0.05315 = 0.11052 0.01193 -0.02284 0.02794 AFIX 137 H19A 2 0.618410 0.065705 0.353826 10.50000 -1.50000 H19B 2 0.523132 -0.016367 0.347989 10.50000 -1.50000 H19C 2 0.483857 0.082555 0.383172 10.50000 -1.50000 AFIX 0 C20 1 0.413974 0.037801 0.309148 10.50000 0.12758 0.04944 = 0.14452 0.01466 0.06040 -0.00837 AFIX 137 H19D 2 0.436833 0.052341 0.366554 10.50000 -1.50000 H20A 2 0.415684 -0.029328 0.300991 10.50000 -1.50000 H20B 2 0.333339 0.060961 0.298447 10.50000 -1.50000 AFIX 0 C21 1 0.371299 0.046841 0.232967 10.50000 0.09494 0.06243 = 0.19008 -0.02968 0.01067 -0.01897 AFIX 137 H21 2 0.344534 0.068598 0.178301 10.50000 -1.50000 H20C 2 0.317294 0.070138 0.276080 10.50000 -1.50000 H20D 2 0.371213 -0.020902 0.233821 10.50000 -1.50000 AFIX 0 B11 3 0.500000 0.496021 0.250000 10.50000 0.03753 0.05064 = 0.04390 0.00000 -0.00151 0.00000 HKLF 4 REM mo_6h_0m_a.res in Pbcn REM wR2 = 0.1444, GooF = S = 1.055, Restrained GooF = 1.055 for all data REM R1 = 0.0463 for 2054 Fo > 4sig(Fo) and 0.0730 for all 3048 data REM 178 parameters refined using 10 restraints END WGHT 0.0610 0.4756 REM Highest difference peak 0.148, deepest hole -0.182, 1-sigma level 0.037 Q1 1 0.4773 0.5204 0.2968 11.00000 0.05 0.15 Q2 1 0.4333 0.7469 0.5603 11.00000 0.05 0.13 ; _shelx_res_checksum 66494 _shelx_hkl_file ; -3 0 0 0.90 0.80 -3 0 0 0.20 1.30 3 0 0 4.10 2.50 3 0 0 0.30 0.70 4 0 0 414.06 14.40 4 0 0 432.96 13.30 -4 0 0 430.36 13.40 -4 0 0 404.86 14.40 5 0 0 12.20 2.20 -5 0 0 19.10 3.80 -6 0 0 76.39 5.40 6 0 0 71.59 5.10 7 0 0 18.60 3.20 7 0 0 21.70 2.50 -8 0 0 893.41 28.80 8 0 0 910.61 30.90 8 0 0 894.91 28.20 -8 0 0 907.21 31.00 9 0 0 3.00 2.50 -9 0 0 -0.70 1.70 -9 0 0 -2.10 2.10 9 0 0 -0.30 1.50 -10 0 0 3.70 2.10 10 0 0 2.90 1.80 -10 0 0 1.80 2.30 -11 0 0 -2.40 2.10 -11 0 0 0.00 2.00 11 0 0 -1.10 1.50 -12 0 0 115.39 7.90 -12 0 0 132.49 10.10 12 0 0 112.59 6.80 13 0 0 0.40 1.90 -13 0 0 -2.50 2.30 -13 0 0 -1.30 3.00 -14 0 0 39.20 6.20 -14 0 0 52.29 8.50 -1 -1 0 8792.52 271.57 -1 1 0 8790.12 268.47 1 1 0 8759.32 271.67 1 -1 0 9023.20 269.07 -2 1 0 0.20 0.50 -2 -1 0 -0.40 0.60 -2 -1 0 0.90 1.10 2 1 0 -0.50 0.50 2 1 0 1.40 1.00 2 -1 0 -0.10 0.40 -2 1 0 -0.30 0.90 -3 -1 0 293.37 10.60 3 1 0 303.87 9.80 3 -1 0 306.67 9.60 -3 1 0 311.27 9.70 3 1 0 306.07 10.70 -3 1 0 306.97 10.70 -3 -1 0 309.67 9.90 -4 -1 0 0.30 1.30 -4 1 0 -0.70 1.10 4 -1 0 0.40 0.60 4 1 0 0.40 0.80 -4 -1 0 -0.60 0.80 4 1 0 0.90 1.40 -4 1 0 0.30 0.80 5 -1 0 7.80 1.30 -5 -1 0 5.70 1.30 5 1 0 3.80 1.10 -5 1 0 9.30 1.50 -5 1 0 5.20 1.60 5 1 0 5.40 1.80 -5 -1 0 5.30 1.80 6 1 0 1.90 1.90 -6 -1 0 -2.20 3.00 -6 1 0 -0.50 1.00 6 -1 0 0.50 0.90 -6 1 0 -1.20 1.30 -6 -1 0 -0.40 1.10 6 1 0 0.90 1.00 -7 -1 0 451.15 16.20 -7 -1 0 463.25 17.90 7 1 0 484.95 16.00 7 -1 0 501.75 15.70 -7 1 0 482.85 16.20 7 1 0 467.55 17.90 -7 1 0 464.05 17.90 8 1 0 1.00 1.50 -8 -1 0 2.10 1.70 -8 -1 0 2.00 2.40 -8 1 0 -0.30 2.40 8 -1 0 0.70 1.40 8 1 0 -2.20 1.80 -8 1 0 1.40 1.70 -9 -1 0 -1.70 1.60 9 1 0 1.40 1.70 9 -1 0 -0.20 1.40 9 1 0 0.20 2.40 -9 1 0 -1.10 4.50 -9 -1 0 -0.70 2.20 -9 1 0 -2.60 1.50 -10 1 0 4.20 2.50 -10 1 0 0.40 1.70 10 1 0 0.30 1.60 10 -1 0 1.10 1.50 -10 -1 0 0.70 2.00 -10 -1 0 1.10 1.90 10 1 0 2.80 2.60 11 -1 0 22.00 3.10 -11 -1 0 20.60 3.80 11 1 0 13.80 2.80 -11 1 0 10.30 3.30 11 1 0 25.00 5.20 -11 1 0 20.50 3.70 -11 -1 0 17.30 4.30 12 -1 0 1.60 1.90 -12 -1 0 -1.40 2.60 -12 1 0 3.00 2.90 12 1 0 -0.40 1.80 -12 -1 0 -1.40 2.20 -12 1 0 1.00 2.10 13 -1 0 1.90 2.00 -13 1 0 3.40 2.60 -13 1 0 3.70 3.80 -13 -1 0 4.40 3.30 -13 -1 0 -0.20 2.50 -14 -1 0 -2.70 2.50 -14 -1 0 0.30 2.40 -14 1 0 0.10 2.70 -14 1 0 0.80 3.60 0 -2 0 438.66 30.30 0 2 0 425.06 29.90 1 2 0 0.10 0.50 1 2 0 0.00 0.80 -1 -2 0 0.50 0.70 -1 -2 0 0.30 0.60 2 2 0 713.33 50.89 -2 -2 0 728.13 50.89 -2 2 0 767.52 47.50 2 -2 0 774.12 48.50 -3 -2 0 -0.20 1.20 -3 -2 0 0.00 0.90 3 2 0 0.50 1.30 3 -2 0 0.10 0.60 -3 2 0 0.50 0.70 3 2 0 0.00 0.90 -4 2 0 445.56 13.90 4 -2 0 451.65 13.70 -4 2 0 425.36 15.20 4 2 0 433.46 14.10 -4 -2 0 438.26 15.30 4 2 0 439.26 15.30 -4 -2 0 451.45 14.20 -5 -2 0 -1.00 0.90 -5 2 0 0.40 0.90 5 2 0 0.30 1.40 -5 -2 0 -0.50 1.50 -5 2 0 1.10 1.40 5 2 0 -1.00 0.90 5 -2 0 0.70 0.80 -6 -2 0 1190.68 36.30 6 -2 0 1151.58 35.50 6 2 0 1222.78 38.00 -6 2 0 1248.38 38.20 -6 -2 0 1155.68 37.90 -6 2 0 1203.08 36.00 -7 -2 0 0.00 1.50 7 -2 0 0.30 1.10 -7 2 0 -0.60 1.20 7 2 0 0.60 1.30 -7 2 0 -0.30 1.70 7 2 0 -1.70 2.00 -7 -2 0 -2.50 2.00 8 -2 0 68.89 4.10 8 2 0 77.09 7.60 -8 2 0 50.09 5.30 -8 -2 0 78.89 6.60 -8 2 0 68.79 4.70 -8 -2 0 60.39 4.80 8 2 0 67.19 4.50 -9 -2 0 2.10 2.10 9 2 0 -1.50 1.70 -9 2 0 -0.70 1.50 9 -2 0 0.90 1.40 -9 -2 0 -0.70 1.60 -9 2 0 -1.30 2.50 9 2 0 0.90 1.80 -10 -2 0 14.50 3.10 10 -2 0 23.80 2.90 -10 -2 0 23.40 3.70 -10 2 0 29.20 5.50 10 2 0 14.40 3.30 10 2 0 24.60 3.40 -10 2 0 24.30 3.50 11 -2 0 0.20 1.40 -11 2 0 1.00 1.90 11 2 0 -1.50 2.20 -11 2 0 -3.60 2.30 -11 -2 0 4.90 3.30 -11 -2 0 0.10 2.00 11 2 0 0.60 1.90 -12 2 0 64.49 8.50 12 2 0 54.89 7.20 12 2 0 70.89 5.60 12 -2 0 71.49 5.10 -12 -2 0 57.89 7.70 -12 -2 0 85.39 7.00 -12 2 0 67.69 6.50 -13 2 0 2.40 3.00 -13 -2 0 3.50 2.80 -13 2 0 2.80 2.60 13 -2 0 -2.90 1.30 -13 -2 0 -1.90 2.80 -14 -2 0 11.10 4.30 -14 2 0 14.30 4.00 -14 -2 0 14.90 5.50 -14 2 0 19.40 5.80 0 3 0 -0.50 1.00 0 -3 0 2.10 1.90 1 -3 0 897.51 54.39 -1 3 0 982.70 54.69 -1 -3 0 866.91 55.49 1 3 0 946.21 58.19 2 -3 0 -0.20 0.60 2 3 0 0.40 0.90 -2 -3 0 -0.50 0.80 2 3 0 -0.40 1.40 -2 -3 0 0.50 1.40 -3 3 0 506.25 15.40 3 -3 0 525.85 15.30 3 3 0 513.85 17.00 3 3 0 497.35 15.90 -3 -3 0 497.75 15.90 4 3 0 0.00 0.90 -4 -3 0 0.40 1.50 4 -3 0 0.20 0.60 -4 3 0 0.00 0.80 4 3 0 0.10 1.40 -4 -3 0 1.10 1.00 -5 3 0 141.59 5.60 -5 -3 0 142.09 6.00 -5 -3 0 125.49 6.90 5 -3 0 134.69 5.20 5 3 0 134.29 5.80 -6 -3 0 -0.60 1.10 -6 -3 0 -1.10 1.30 6 -3 0 1.30 0.90 6 3 0 1.20 1.30 -6 3 0 -0.30 1.70 6 3 0 -5.40 3.40 -6 3 0 -0.60 1.00 -7 -3 0 85.79 5.30 -7 3 0 95.19 6.60 7 3 0 91.69 5.10 -7 3 0 97.29 5.10 7 -3 0 93.89 4.40 7 3 0 87.19 6.50 -8 3 0 0.30 2.30 -8 3 0 -0.60 1.40 8 3 0 1.30 1.70 -8 -3 0 -0.20 2.70 -8 -3 0 -1.70 1.40 8 3 0 -0.70 2.10 8 -3 0 -1.60 1.10 9 -3 0 4.80 1.70 9 3 0 4.30 2.10 -9 -3 0 2.90 2.10 -9 3 0 1.00 3.00 -9 3 0 1.40 1.80 -9 -3 0 5.10 2.20 9 3 0 5.90 2.60 10 3 0 -1.20 1.40 10 -3 0 -1.00 1.10 -10 -3 0 4.00 2.40 10 3 0 -1.00 2.20 -10 3 0 -1.90 1.60 -10 3 0 -2.50 2.20 -10 -3 0 -0.50 1.80 11 -3 0 2.20 1.60 11 3 0 2.70 2.30 -11 -3 0 0.30 2.00 -11 3 0 -2.50 2.30 11 3 0 0.90 2.00 -11 3 0 -0.40 2.00 -11 -3 0 -1.10 2.50 -12 -3 0 -2.80 2.00 12 3 0 -3.50 1.70 -12 3 0 0.10 2.30 -12 -3 0 1.30 2.40 12 -3 0 0.50 1.50 -12 3 0 -1.50 3.00 -13 3 0 16.40 5.10 -13 3 0 19.90 4.20 -13 -3 0 16.90 4.10 13 -3 0 15.30 2.90 -13 -3 0 11.10 4.70 -14 3 0 1.50 3.80 -14 3 0 2.40 2.70 -14 -3 0 4.00 4.00 0 4 0 368.06 12.40 1 4 0 -0.20 1.20 -1 4 0 -0.20 1.00 -1 -4 0 -0.40 0.90 -1 -4 0 0.80 0.80 -2 -4 0 438.36 13.70 -2 -4 0 430.66 14.70 2 4 0 431.06 14.70 -3 -4 0 0.00 0.90 3 4 0 -1.00 1.30 3 4 0 -0.60 0.80 3 -4 0 0.50 0.70 -3 -4 0 1.30 1.50 4 4 0 357.76 13.60 -4 -4 0 386.86 12.50 4 -4 0 378.16 11.50 -4 4 0 348.87 11.70 -4 -4 0 358.06 13.60 4 4 0 361.96 12.30 -5 -4 0 0.90 1.20 5 4 0 -2.60 1.20 5 4 0 1.20 1.30 5 -4 0 0.00 0.70 -5 -4 0 1.30 1.90 -5 4 0 -0.10 0.90 6 4 0 45.90 3.60 6 -4 0 51.59 2.80 -6 4 0 50.19 3.30 -6 -4 0 32.90 4.00 -6 -4 0 42.00 3.60 -6 4 0 33.10 3.80 7 4 0 -0.10 1.60 7 -4 0 -1.10 1.00 -7 4 0 0.50 2.00 -7 4 0 -2.40 1.10 7 4 0 -1.10 2.10 -7 -4 0 0.80 1.70 -7 -4 0 0.70 2.00 -8 -4 0 43.10 4.30 8 4 0 43.30 4.10 -8 4 0 43.50 3.90 8 4 0 59.19 7.00 -8 4 0 52.29 6.40 -8 -4 0 36.40 5.20 8 -4 0 44.30 3.20 -9 -4 0 -4.00 2.20 9 4 0 0.20 1.70 -9 -4 0 0.20 1.90 -9 4 0 -0.20 2.20 9 -4 0 -2.40 0.90 9 4 0 -3.80 2.00 -9 4 0 -0.90 1.50 -10 4 0 39.60 6.50 -10 -4 0 54.49 9.60 10 -4 0 31.90 3.20 10 4 0 27.00 3.70 -10 -4 0 29.00 4.20 -10 4 0 27.50 3.70 10 4 0 59.79 10.20 -11 -4 0 -1.80 2.10 -11 -4 0 -0.70 5.00 -11 4 0 -1.90 1.60 11 -4 0 0.50 1.40 11 4 0 1.00 2.00 -11 4 0 -1.60 2.60 -12 -4 0 2.00 2.90 -12 4 0 11.50 4.30 -12 -4 0 -1.20 3.20 12 4 0 -0.10 2.70 -12 4 0 11.00 3.20 12 -4 0 4.30 1.80 -13 -4 0 4.10 3.80 13 -4 0 3.00 1.80 -13 -4 0 -2.50 2.50 -13 4 0 -1.90 1.60 -13 4 0 6.50 3.90 -14 4 0 6.40 3.00 -14 4 0 7.50 3.80 -14 -4 0 3.80 4.30 0 -5 0 1.90 1.00 0 5 0 1.10 1.30 -1 -5 0 515.85 16.00 1 5 0 525.15 17.20 -1 -5 0 508.55 17.10 2 5 0 1.60 1.60 -2 -5 0 1.20 1.00 -2 -5 0 5.50 2.80 -3 -5 0 28.20 2.40 3 5 0 37.00 3.90 3 -5 0 28.70 2.00 4 5 0 -0.70 0.90 -4 -5 0 -0.30 1.00 4 5 0 -0.30 1.40 -4 -5 0 -0.80 1.40 4 -5 0 -0.40 0.70 5 -5 0 0.30 0.70 5 5 0 0.60 1.30 -5 -5 0 0.50 1.20 5 5 0 0.90 1.60 -5 -5 0 3.70 2.20 6 -5 0 1.60 0.90 6 5 0 -1.10 1.50 -6 5 0 -0.40 1.10 6 5 0 2.70 2.40 -6 -5 0 1.40 1.60 -6 -5 0 -0.50 2.00 -7 5 0 273.87 10.00 7 5 0 260.17 10.70 7 5 0 245.58 12.30 -7 -5 0 282.37 11.10 -7 5 0 274.37 12.50 7 -5 0 259.67 9.30 -7 -5 0 271.47 12.70 -8 5 0 0.10 2.20 8 5 0 0.00 2.20 8 5 0 -0.70 1.70 8 -5 0 0.00 1.10 -8 -5 0 -1.30 2.80 -8 5 0 1.20 1.60 -8 -5 0 0.00 1.80 -9 5 0 37.60 3.90 -9 5 0 24.60 4.10 -9 -5 0 40.70 4.80 9 -5 0 33.40 2.90 -9 -5 0 34.30 5.30 9 5 0 59.29 9.40 9 5 0 37.10 4.20 -10 5 0 1.90 2.60 -10 -5 0 -0.20 1.90 -10 -5 0 0.90 2.60 -10 5 0 1.60 1.80 10 -5 0 -1.10 1.10 10 5 0 2.40 5.00 -11 -5 0 5.60 3.50 11 -5 0 4.00 1.70 11 5 0 9.20 4.00 -11 -5 0 4.70 2.70 -11 5 0 8.50 2.50 -11 5 0 1.90 2.90 -12 -5 0 3.30 2.80 -12 -5 0 0.70 3.10 -12 5 0 3.30 3.10 -12 5 0 -1.60 1.90 12 5 0 1.40 3.00 12 -5 0 2.70 1.60 -13 5 0 22.30 5.20 -13 5 0 13.00 3.70 13 -5 0 17.80 2.80 -13 -5 0 23.20 6.00 -14 5 0 3.60 3.80 -14 5 0 -1.00 1.90 -14 -5 0 1.30 3.90 0 6 0 699.23 22.00 0 -6 0 647.24 21.90 -1 -6 0 -1.20 1.00 -1 6 0 -1.10 1.20 -1 -6 0 0.30 0.80 1 6 0 -2.10 1.10 -2 -6 0 36.50 2.60 -2 -6 0 48.50 4.70 -2 6 0 43.30 4.90 2 6 0 34.50 3.90 -3 -6 0 0.40 1.00 3 -6 0 1.00 0.80 -3 -6 0 -1.00 1.30 3 6 0 -0.60 1.60 4 6 0 28.00 3.30 -4 -6 0 31.60 3.40 -4 -6 0 43.00 3.30 4 -6 0 44.80 2.50 5 -6 0 -0.80 0.80 -5 -6 0 1.30 1.40 -5 -6 0 -2.30 1.80 5 6 0 -2.40 1.40 -6 -6 0 574.64 21.10 -6 -6 0 570.24 19.20 6 -6 0 557.94 17.40 6 6 0 537.15 20.80 -7 -6 0 1.10 1.70 7 6 0 -0.10 1.70 7 -6 0 0.30 1.00 -7 -6 0 0.90 2.70 8 6 0 94.29 7.70 -8 6 0 113.69 5.60 8 -6 0 102.69 4.80 -8 6 0 107.39 7.90 -8 -6 0 101.79 6.50 -8 -6 0 104.09 8.20 -9 6 0 -0.80 1.30 -9 -6 0 1.00 1.90 -9 -6 0 -3.30 2.20 -9 6 0 -3.40 2.00 9 6 0 0.30 2.40 9 -6 0 -0.90 1.00 -10 -6 0 2.50 2.60 -10 6 0 10.80 2.60 10 -6 0 8.10 1.70 -10 6 0 5.50 3.40 -10 -6 0 2.30 3.10 10 6 0 8.30 3.80 11 6 0 -4.50 2.00 -11 6 0 1.10 1.80 11 -6 0 -0.20 1.10 -11 -6 0 2.30 5.30 -11 6 0 3.00 3.10 -11 -6 0 0.70 2.20 -12 -6 0 14.70 4.70 -12 6 0 18.50 5.30 -12 -6 0 13.70 3.90 -12 6 0 15.30 3.30 12 -6 0 19.00 2.60 12 6 0 12.20 5.10 13 -6 0 0.20 0.60 -13 6 0 3.00 3.70 -13 6 0 -2.20 2.00 -13 -6 0 -6.70 2.30 0 7 0 4.60 2.10 -1 7 0 5559.74 233.68 1 7 0 5697.53 240.78 -1 -7 0 5449.35 235.48 1 -7 0 5679.23 236.38 -2 7 0 -1.80 1.20 -2 -7 0 1.90 1.10 2 7 0 0.60 1.80 -2 -7 0 0.30 1.40 -3 7 0 47.40 4.30 -3 -7 0 51.99 4.60 -3 -7 0 52.49 3.50 3 7 0 56.79 4.70 -4 -7 0 -1.30 1.20 -4 -7 0 0.90 2.20 4 7 0 -1.80 3.70 4 -7 0 -0.60 0.80 5 7 0 5.70 2.80 -5 -7 0 0.00 1.70 -5 -7 0 2.60 1.60 5 -7 0 1.10 1.00 6 7 0 -1.50 2.20 -6 -7 0 -0.50 2.40 -6 -7 0 -1.40 1.60 6 -7 0 0.00 0.90 -7 -7 0 37.00 5.50 7 7 0 25.60 5.00 7 -7 0 27.50 2.40 -7 -7 0 25.00 3.60 8 -7 0 -0.90 1.00 -8 7 0 1.00 2.70 -8 -7 0 -0.70 2.70 8 7 0 0.50 2.00 -8 -7 0 -0.70 1.80 -9 -7 0 18.00 3.50 -9 7 0 22.90 5.10 9 -7 0 21.80 2.30 9 7 0 17.20 4.40 -9 -7 0 12.30 3.40 10 7 0 4.10 2.50 10 -7 0 -0.60 1.00 -10 -7 0 0.50 2.20 -10 7 0 1.10 2.90 -10 -7 0 2.30 3.60 11 -7 0 22.10 2.50 -11 -7 0 18.80 4.10 11 7 0 24.30 4.60 -11 7 0 16.30 4.30 -11 -7 0 18.10 4.70 -12 7 0 -2.60 2.30 -12 -7 0 0.20 3.20 12 -7 0 -0.40 0.40 -13 -7 0 34.10 7.40 -13 7 0 20.80 5.70 0 8 0 423.26 16.10 0 -8 0 442.76 14.10 -1 -8 0 -0.40 1.00 1 8 0 -0.10 1.50 -1 -8 0 1.90 1.80 -1 8 0 -0.30 1.60 2 8 0 6.20 2.60 -2 -8 0 11.60 3.00 -2 -8 0 9.10 1.80 -2 8 0 6.10 2.10 -3 -8 0 1.60 2.30 -3 8 0 -3.70 2.80 -3 -8 0 0.50 1.40 3 8 0 -0.80 1.90 -4 -8 0 17.00 3.40 4 8 0 18.10 4.00 4 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0 0.70 1.60 -5 -9 0 129.99 7.00 5 9 0 146.49 9.10 5 -9 0 130.19 5.70 -6 -9 0 1.20 2.10 -6 -9 0 0.60 2.90 6 -9 0 0.60 1.10 6 9 0 0.90 3.10 7 -9 0 560.74 17.40 7 9 0 553.64 22.50 8 -9 0 0.80 0.90 -8 -9 0 -0.50 2.90 8 9 0 0.70 2.50 9 9 0 96.69 8.30 9 -9 0 80.59 3.80 -9 9 0 64.89 7.40 -9 -9 0 77.29 8.80 -10 -9 0 0.60 2.30 -10 9 0 1.80 3.10 -10 -9 0 2.90 2.70 10 9 0 -2.40 2.70 -11 9 0 9.40 4.10 -11 -9 0 13.20 5.10 12 -9 0 -0.60 0.40 -12 9 0 2.20 3.20 -12 -9 0 0.30 2.60 0 -10 0 32.80 3.00 0 10 0 42.40 5.30 -1 10 0 -2.00 2.00 1 -10 0 -0.50 1.10 1 10 0 -1.10 2.20 -1 -10 0 -1.40 1.20 -1 -10 0 0.10 2.30 -2 -10 0 73.79 4.70 2 10 0 74.29 6.50 -2 10 0 85.79 6.60 -3 10 0 -0.20 2.30 3 10 0 3.20 2.30 -3 -10 0 1.80 1.70 -3 -10 0 3.00 4.80 -4 -10 0 162.08 9.70 -4 -10 0 174.48 8.00 4 10 0 165.58 9.90 4 -10 0 161.58 7.00 -4 10 0 163.28 9.50 -5 10 0 1.30 2.80 -5 -10 0 -1.90 1.80 -5 -10 0 2.40 2.40 5 -10 0 1.30 1.30 5 10 0 -0.60 2.30 6 -10 0 155.18 6.30 6 10 0 157.98 10.10 -6 -10 0 155.48 10.00 -6 -10 0 178.78 8.70 7 10 0 -2.30 2.20 -7 -10 0 -1.30 2.30 -7 -10 0 1.20 2.10 7 -10 0 -0.60 0.80 8 10 0 58.99 7.80 -8 -10 0 55.99 7.50 8 -10 0 53.09 2.90 -9 -10 0 3.30 2.40 -9 -10 0 -2.80 1.80 9 10 0 0.30 2.50 9 -10 0 0.40 0.60 10 10 0 41.40 6.80 -10 -10 0 28.20 4.90 -10 10 0 33.80 6.40 -10 -10 0 39.10 7.20 -11 10 0 3.80 3.50 -11 -10 0 -0.10 3.00 -12 10 0 4.50 3.70 -12 -10 0 0.70 3.40 0 11 0 -2.90 2.10 0 -11 0 -1.80 2.00 0 -11 0 0.60 1.30 -1 11 0 121.89 8.10 1 -11 0 112.59 5.40 1 11 0 112.09 7.90 -1 -11 0 119.99 8.10 -1 -11 0 104.99 5.70 2 11 0 -1.30 2.40 -2 -11 0 1.90 2.90 2 -11 0 1.40 1.20 -2 11 0 -0.20 2.40 -2 -11 0 1.30 1.70 -3 -11 0 266.47 10.90 -3 11 0 269.07 12.90 -3 -11 0 274.87 13.10 3 11 0 264.77 13.20 -4 -11 0 0.70 3.00 4 -11 0 0.30 1.40 4 11 0 4.00 2.80 -4 11 0 2.10 2.50 -4 -11 0 -1.60 1.60 5 11 0 272.77 13.80 -5 -11 0 267.77 11.50 5 -11 0 274.77 10.00 -5 -11 0 298.87 14.00 -5 11 0 242.08 12.90 -6 -11 0 3.60 2.10 -6 -11 0 2.80 2.40 6 -11 0 -0.40 1.00 -6 11 0 -3.50 2.20 6 11 0 2.80 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-4 5.60 2.40 7 7 4 8.40 3.60 -7 -7 4 5.20 2.20 7 7 4 6.00 2.30 -7 -7 4 5.70 2.90 -8 7 4 46.80 5.40 8 -7 4 61.09 4.70 -8 -7 -4 64.49 7.70 8 7 4 60.69 5.60 -8 -7 4 61.29 5.10 -8 7 -4 57.99 6.40 8 7 4 62.99 7.80 -9 -7 -4 28.70 5.80 -9 7 4 26.40 4.90 9 -7 4 20.90 3.10 9 7 4 22.50 3.70 -9 7 -4 18.90 4.60 -9 -7 4 31.90 6.00 9 7 4 31.50 5.90 -9 -7 4 26.90 3.90 -10 -7 -4 33.90 6.20 -10 7 4 27.20 5.00 -10 -7 -4 33.20 5.00 10 -7 4 47.90 4.60 10 7 -4 31.60 6.80 -10 7 -4 48.10 7.30 10 7 4 37.10 4.70 10 7 4 28.00 5.00 -10 -7 4 35.10 4.70 -10 -7 4 36.20 6.10 11 7 -4 1.20 3.00 -11 -7 -4 7.20 3.30 11 -7 4 4.30 2.10 -11 7 4 0.20 2.30 -11 -7 -4 5.00 3.50 -11 -7 4 3.10 2.70 11 7 4 5.60 3.70 11 7 4 1.60 2.30 -11 7 -4 3.00 3.80 -11 -7 4 5.60 2.90 -12 -7 -4 -0.40 3.40 12 -7 4 0.30 1.80 -12 7 4 1.20 2.80 12 7 4 3.50 2.60 -12 -7 4 1.00 3.30 -12 7 -4 -0.90 2.90 -13 7 4 2.90 3.50 13 -7 4 4.20 2.10 -13 -7 -4 6.60 4.50 13 7 4 4.50 3.10 -13 -7 4 8.40 4.60 -13 7 -4 13.60 5.30 0 -8 -4 8.00 2.10 0 8 -4 9.00 2.80 0 -8 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7.60 2.70 7 -8 4 8.60 2.20 -7 -8 4 5.30 2.20 7 8 4 7.20 2.30 7 8 4 6.50 2.60 -7 -8 4 2.90 2.00 8 -8 4 33.20 3.80 -8 8 4 30.40 4.70 -8 -8 -4 40.50 6.40 -8 -8 4 17.70 3.40 8 8 4 19.40 3.70 -8 -8 4 35.00 4.30 8 8 4 32.20 4.10 9 -8 4 2.50 1.90 -9 8 4 2.70 2.70 -9 -8 -4 1.20 2.70 9 8 4 -0.50 2.60 -9 8 -4 9.20 6.50 -9 -8 4 2.80 2.40 9 8 4 8.50 2.80 -9 -8 4 -0.30 2.90 10 8 -4 -2.30 2.50 10 -8 4 1.60 1.70 -10 -8 -4 0.80 2.40 -10 -8 -4 -0.80 2.90 -10 8 4 0.10 2.50 -10 -8 4 2.20 2.40 10 8 4 -2.30 2.70 -10 8 -4 0.80 3.30 -10 -8 4 3.60 3.30 10 8 4 0.90 2.30 11 -8 4 1.10 1.70 -11 -8 -4 4.30 3.60 -11 8 4 -1.20 2.50 11 8 4 -1.10 2.00 11 8 4 -1.20 2.90 -11 8 -4 0.10 2.70 -11 -8 4 2.60 2.70 -11 -8 4 -0.20 2.50 12 -8 4 1.10 1.70 -12 -8 -4 4.60 4.00 -12 8 4 -1.10 2.80 12 8 4 6.30 3.00 -12 -8 4 5.90 3.60 -12 8 -4 1.30 3.40 0 -9 -4 -1.00 1.60 0 9 -4 2.20 4.20 0 -9 -4 -1.20 1.00 0 9 4 0.00 1.90 -1 -9 -4 6.00 1.70 -1 9 4 7.00 2.40 1 9 -4 6.10 2.90 -1 -9 -4 8.30 2.50 -1 -9 4 8.40 3.20 1 -9 -4 7.30 1.40 1 9 4 5.00 2.30 -1 9 -4 11.10 2.90 2 9 -4 17.10 3.40 -2 -9 -4 19.30 2.80 -2 9 4 31.60 4.10 -2 -9 -4 19.40 3.70 2 9 4 25.90 2.90 2 9 4 27.50 4.30 -2 9 -4 26.40 4.40 -2 -9 4 32.00 4.70 2 -9 -4 21.90 1.90 -3 9 4 -0.70 1.80 -3 -9 -4 2.20 2.30 -3 -9 -4 1.10 1.60 3 9 -4 1.20 2.40 3 -9 -4 1.10 0.60 -3 9 -4 1.80 2.40 3 9 4 1.40 1.60 -3 -9 4 1.00 2.10 3 9 4 -1.40 1.80 4 -9 4 35.50 4.20 4 9 -4 28.80 4.50 -4 -9 -4 45.10 5.50 -4 -9 -4 30.40 3.50 -4 9 4 46.20 5.10 4 9 4 36.40 3.70 4 9 4 40.60 5.00 -4 -9 4 27.80 4.40 -4 9 -4 41.30 5.40 -4 -9 4 36.00 3.90 5 9 -4 2.20 2.10 -5 -9 -4 3.60 2.70 -5 -9 -4 1.10 1.90 -5 9 4 2.10 2.40 5 -9 4 2.20 2.10 -5 -9 4 3.00 2.70 5 9 4 -1.90 2.50 5 9 4 3.90 2.20 -5 -9 4 1.50 1.80 6 9 -4 1.80 2.10 -6 -9 -4 1.60 2.10 -6 -9 -4 1.40 2.70 6 -9 4 3.90 2.20 -6 -9 4 3.80 1.80 6 9 4 6.40 3.20 -6 -9 4 0.90 2.10 6 9 4 9.10 2.50 7 -9 4 17.80 3.00 -7 -9 -4 13.80 4.20 -7 -9 -4 18.20 3.50 7 9 4 17.90 3.20 7 9 4 19.50 4.50 -7 -9 4 21.10 4.70 -8 -9 -4 1.50 2.60 8 -9 4 3.40 1.90 8 9 4 -0.70 2.50 -8 -9 4 3.30 2.40 -8 -9 4 2.10 2.90 8 9 4 1.00 2.10 -9 9 4 23.50 5.00 9 -9 4 15.50 2.90 9 9 -4 14.10 4.20 -9 -9 -4 12.80 3.50 -9 -9 -4 13.10 4.30 -9 -9 4 12.10 3.10 9 9 4 13.60 3.30 9 9 4 16.90 4.30 -9 9 -4 18.80 5.30 -9 -9 4 10.70 3.90 10 -9 4 14.80 2.70 -10 9 4 13.00 4.20 -10 -9 -4 3.00 3.80 10 9 -4 6.10 2.90 -10 -9 -4 14.80 3.80 -10 -9 4 10.30 3.40 10 9 4 11.30 3.30 10 9 4 22.30 5.20 -10 -9 4 8.00 2.80 -10 9 -4 13.10 4.80 -11 9 4 3.30 3.10 -11 -9 -4 4.40 3.80 11 -9 4 0.10 1.70 11 9 4 4.50 3.70 -11 -9 4 1.50 2.20 -11 9 -4 3.40 3.80 11 9 4 1.50 2.40 -12 9 4 -0.60 2.60 12 -9 4 -0.90 0.80 -12 -9 -4 -1.00 3.00 -12 9 -4 2.50 3.70 -12 -9 4 -3.20 2.00 0 -10 -4 23.20 3.70 0 10 4 32.70 4.30 0 -10 -4 36.30 3.20 0 10 -4 34.40 5.20 1 10 -4 4.50 2.80 -1 -10 -4 4.90 1.80 -1 10 4 3.40 2.40 -1 -10 -4 4.20 2.50 -1 -10 4 6.50 3.40 1 10 4 2.20 2.20 1 -10 -4 3.60 1.30 -1 10 -4 3.20 2.40 -2 10 4 24.60 4.20 -2 -10 -4 18.00 3.80 -2 -10 -4 17.60 2.70 2 10 -4 19.40 3.80 -2 -10 4 17.10 5.90 -2 10 -4 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3.50 3 -11 -4 6.10 1.10 -3 -11 4 8.10 2.40 3 11 4 9.20 3.50 -3 11 -4 9.70 3.70 -4 -11 -4 5.10 2.20 -4 -11 -4 2.10 2.50 4 11 -4 7.10 3.40 4 -11 4 5.60 2.40 -4 11 4 4.40 2.60 -4 11 -4 8.00 3.00 -4 -11 4 3.20 2.40 -4 -11 4 6.00 2.50 4 11 4 3.50 2.80 -5 -11 -4 48.00 6.40 -5 11 4 39.30 5.30 5 -11 4 41.20 4.60 -5 -11 -4 36.30 4.40 -5 11 -4 53.89 8.30 -5 -11 4 53.69 7.00 5 11 4 34.70 5.80 -5 -11 4 40.10 4.40 -6 -11 -4 -1.80 1.30 -6 -11 -4 -2.80 2.20 6 -11 4 0.90 1.60 -6 11 4 5.60 2.90 6 11 -4 1.00 2.90 -6 -11 4 5.70 3.50 -6 11 -4 -0.90 2.30 6 11 4 4.30 3.40 -7 -11 -4 7.90 2.90 -7 11 4 10.40 3.80 7 11 -4 16.40 4.50 7 -11 4 7.70 2.50 -7 -11 -4 6.40 3.70 -7 -11 4 19.60 5.10 7 11 4 5.80 3.50 -8 -11 -4 4.40 2.80 8 -11 4 8.50 2.40 -8 11 4 15.60 4.50 -8 -11 -4 9.80 3.70 8 11 -4 10.40 4.30 8 11 4 4.40 3.00 -8 -11 4 8.90 4.30 -8 -11 4 7.50 2.80 9 -11 4 0.50 1.60 -9 -11 -4 1.10 2.50 -9 -11 -4 -2.00 2.40 9 11 -4 0.20 3.00 9 11 4 0.50 3.00 -9 -11 4 4.00 3.70 -9 -11 4 1.90 2.60 10 -11 4 2.60 1.80 -10 11 4 -0.10 2.70 -10 -11 -4 -1.50 3.20 10 11 4 -1.80 2.90 -10 -11 4 3.10 3.70 -10 11 -4 0.20 3.00 11 -11 4 -1.40 0.60 -11 11 4 0.00 3.00 -11 -11 -4 -0.10 3.70 -11 -11 4 -1.20 3.20 -11 11 -4 5.30 4.40 0 12 4 178.78 10.20 0 12 -4 177.08 10.50 0 -12 -4 169.88 9.80 0 -12 -4 167.28 7.40 -1 -12 -4 11.70 3.30 1 12 -4 13.70 3.90 -1 -12 -4 16.10 2.60 -1 12 4 21.50 4.20 -1 12 -4 15.10 3.40 -1 -12 4 13.40 3.50 1 -12 -4 16.50 2.30 1 12 4 9.90 2.90 -2 12 4 155.58 9.60 -2 -12 -4 164.88 9.60 2 12 -4 146.79 9.70 -2 -12 -4 157.48 7.70 -2 -12 4 178.38 10.50 -2 12 -4 161.88 10.00 2 -12 -4 161.98 6.40 2 12 4 156.38 9.80 -3 12 4 1.70 2.70 -3 -12 -4 1.80 1.80 3 12 -4 -0.10 2.70 -3 -12 -4 -2.80 2.20 -3 -12 4 0.30 1.70 -3 -12 4 -1.60 2.30 3 -12 -4 0.90 0.90 -3 12 -4 2.70 3.00 3 12 4 -0.90 2.40 4 12 -4 63.89 7.70 -4 12 4 62.09 6.70 -4 -12 -4 73.09 5.50 4 -12 4 64.19 5.50 -4 -12 -4 49.50 5.60 -4 -12 4 66.59 5.30 -4 -12 4 78.59 8.50 -4 12 -4 63.59 7.30 4 12 4 63.29 7.40 -5 -12 -4 5.50 3.10 -5 12 4 9.60 3.30 5 -12 4 12.50 3.00 -5 -12 -4 5.60 2.50 5 12 -4 8.80 2.90 -5 12 -4 14.50 4.10 -5 -12 4 6.20 3.90 5 12 4 9.10 3.80 -6 -12 -4 159.98 10.60 6 12 -4 138.19 10.20 6 -12 4 146.89 8.10 -6 12 4 149.39 9.80 -6 12 -4 145.19 10.50 -6 -12 4 149.19 10.50 -6 -12 4 155.48 8.60 6 12 4 157.68 10.80 -7 -12 -4 20.50 4.90 7 -12 4 28.20 3.90 -7 12 4 32.70 5.80 -7 -12 -4 16.20 3.60 7 12 -4 18.00 4.50 -7 12 -4 26.60 4.90 7 12 4 33.60 6.60 -7 -12 4 25.20 4.10 -7 -12 4 25.90 5.40 8 -12 4 4.30 2.20 -8 -12 -4 6.80 3.30 -8 -12 -4 -2.00 2.70 8 12 -4 3.10 3.00 -8 12 4 4.20 3.80 -8 12 -4 5.30 3.40 -8 -12 4 2.70 2.80 -8 -12 4 9.80 3.10 8 12 4 8.20 4.40 -9 12 4 23.50 5.60 9 -12 4 39.70 4.10 -9 -12 -4 23.50 5.10 9 12 4 23.40 5.20 -9 -12 4 15.30 4.30 -10 12 4 9.80 4.20 10 -12 4 -1.00 0.60 -10 -12 -4 -0.30 3.60 -10 12 4 -0.30 2.90 -10 -12 4 6.40 4.00 -10 12 -4 2.50 4.00 0 -13 -4 2.20 1.60 0 13 4 0.50 2.50 0 13 -4 -3.30 1.90 1 13 -4 86.09 7.70 -1 -13 -4 78.39 7.00 -1 13 4 85.99 7.50 -1 -13 -4 78.79 5.20 -1 -13 4 87.99 7.70 1 -13 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9 7 27.30 5.50 -11 -9 -7 39.50 7.50 11 -9 7 27.30 4.10 11 9 7 29.80 4.70 11 9 7 27.00 6.40 -11 -9 7 19.30 5.40 -11 9 -7 18.80 5.40 0 -10 -7 153.88 6.90 0 -10 -7 138.29 7.90 0 10 -7 131.09 8.70 0 10 7 155.18 8.40 0 10 7 143.39 6.20 -1 -10 -7 2.90 2.30 1 10 -7 -2.90 1.80 -1 -10 -7 1.60 1.80 -1 10 7 0.20 2.20 -1 10 -7 4.00 2.90 1 10 7 0.00 2.00 1 10 7 0.10 1.50 1 -10 -7 0.20 1.30 -2 -10 -7 36.70 4.10 2 10 -7 26.40 4.40 -2 10 7 41.00 4.70 -2 -10 -7 22.60 3.70 2 10 7 34.30 3.50 -2 10 -7 31.10 5.20 -2 -10 7 32.70 5.30 2 10 7 21.40 3.60 2 -10 -7 26.30 2.40 -3 -10 -7 5.30 2.30 -3 -10 -7 5.20 2.60 3 10 -7 5.80 2.90 -3 10 7 8.00 2.70 3 10 7 7.40 2.80 -3 10 -7 11.10 3.50 3 10 7 6.70 2.00 -3 -10 7 8.60 3.50 -4 10 7 35.00 4.50 -4 -10 -7 31.10 4.70 -4 -10 -7 33.90 4.40 4 -10 7 30.90 4.40 -4 10 -7 37.00 5.50 4 10 7 30.50 3.60 4 10 7 27.40 4.40 -4 -10 7 38.00 5.70 -5 -10 -7 13.50 3.70 5 -10 7 10.10 3.20 -5 -10 -7 9.80 2.80 -5 10 7 13.20 3.30 -5 -10 7 16.50 4.20 -5 10 -7 14.50 3.90 5 10 7 9.90 2.50 5 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164.98 6.70 -4 -2 -10 158.08 8.20 -4 2 10 163.18 7.60 4 -2 10 191.28 9.50 -4 2 -10 152.08 8.40 4 2 10 173.48 8.50 4 2 10 164.38 8.60 -4 -2 10 168.78 7.10 -5 -2 -10 190.38 9.50 5 -2 10 185.28 9.80 5 2 -10 183.78 7.60 -5 -2 -10 196.28 10.40 -5 2 10 189.58 7.00 -5 2 -10 164.48 9.90 -5 -2 10 184.58 8.00 5 2 10 184.18 9.40 5 2 10 191.28 9.70 -5 2 -10 196.78 10.00 6 -2 10 3.40 2.40 -6 -2 -10 11.70 3.50 -6 2 10 5.20 1.80 6 2 -10 6.80 2.00 -6 -2 -10 5.10 2.70 -6 2 -10 5.20 3.10 6 2 10 9.30 3.10 -6 -2 10 8.90 2.40 -6 2 -10 7.90 3.30 6 2 10 8.10 3.00 -7 2 10 17.40 2.20 -7 2 10 14.20 2.70 -7 -2 -10 23.50 4.50 7 -2 10 14.30 3.40 7 2 -10 20.40 3.20 -7 2 -10 17.80 4.30 -7 2 -10 17.50 4.00 7 2 10 10.90 2.90 -7 -2 10 16.00 3.20 -8 2 10 10.70 2.70 8 2 -10 15.10 3.00 8 -2 10 15.40 3.70 -8 -2 -10 14.60 4.20 -8 2 10 14.00 2.20 -8 2 -10 16.40 4.10 -8 -2 10 16.60 2.70 8 2 10 10.30 3.20 -8 -2 10 15.00 3.10 -8 2 -10 11.50 3.40 9 -2 10 13.80 3.60 -9 -2 -10 9.20 3.50 -9 2 10 10.80 2.10 -9 2 10 9.60 2.90 -9 -2 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0.30 1.70 1 4 -10 0.40 1.60 -1 -4 -10 0.00 1.10 1 4 10 0.30 1.20 -1 4 -10 -0.10 1.60 1 4 10 1.10 1.60 2 4 -10 133.09 6.30 -2 -4 -10 125.89 7.30 2 -4 10 125.49 7.90 -2 4 10 119.69 6.00 -2 -4 -10 125.89 5.90 2 4 10 123.89 6.80 -2 4 -10 111.19 6.60 2 4 10 123.69 6.20 3 -4 10 36.70 4.80 -3 -4 -10 28.40 4.20 -3 4 10 27.10 2.90 -3 -4 -10 32.00 3.70 3 4 -10 32.40 3.50 3 4 10 34.00 4.00 3 4 10 29.20 3.60 -3 -4 10 32.90 3.70 4 4 -10 0.60 1.80 -4 -4 -10 4.70 2.10 4 -4 10 -0.40 2.30 -4 4 10 2.00 1.40 -4 -4 -10 2.10 2.40 4 4 10 -0.70 1.70 4 4 10 4.10 2.30 -4 4 -10 0.80 2.00 -4 -4 10 1.10 1.90 -5 -4 -10 -2.40 1.90 5 4 -10 -0.10 1.70 -5 4 10 0.00 1.20 5 -4 10 -0.70 2.20 -5 -4 -10 2.80 2.40 -5 4 10 -1.40 1.20 5 4 10 -0.50 1.90 -5 4 -10 -2.50 2.00 5 4 10 -0.10 1.70 -5 -4 10 0.40 1.80 -6 4 10 7.80 1.70 -6 4 10 7.30 1.90 -6 -4 -10 7.80 3.00 -6 -4 -10 11.70 3.50 6 4 -10 4.70 2.10 6 -4 10 6.10 2.80 6 4 10 4.40 2.40 6 4 10 8.10 3.20 -6 4 -10 7.40 3.30 -6 -4 10 4.00 2.30 -7 4 10 0.30 1.40 7 4 -10 4.00 2.20 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5 5 10 1.20 2.00 5 5 10 1.30 2.20 -5 5 -10 1.10 2.20 -5 -5 10 0.80 2.10 -6 5 10 9.50 2.10 -6 5 10 8.90 1.10 -6 5 10 6.70 1.30 6 5 -10 11.80 2.90 -6 -5 -10 11.70 3.50 6 -5 10 8.60 3.20 -6 -5 -10 4.50 2.60 6 5 10 2.40 2.30 -6 -5 10 10.30 2.70 6 5 10 7.40 3.20 -6 5 -10 4.90 3.00 -7 5 10 3.60 1.10 -7 -5 -10 1.60 2.50 7 -5 10 4.20 2.70 -7 5 10 -0.10 1.50 -7 5 10 5.20 1.00 7 5 -10 1.50 2.00 -7 5 -10 0.40 2.20 7 5 10 7.40 2.80 -7 -5 10 6.20 2.80 7 5 10 7.00 3.30 -8 -5 -10 7.20 3.30 -8 5 10 10.70 1.50 8 -5 10 5.20 2.80 -8 5 10 10.40 1.20 -8 5 10 9.90 2.60 8 5 10 11.90 3.20 8 5 10 8.70 3.10 -8 -5 10 7.60 2.40 -8 -5 10 15.50 3.60 -8 5 -10 4.30 2.90 -9 5 10 8.50 2.70 9 5 -10 1.90 2.30 -9 5 10 2.10 0.80 -9 -5 -10 0.10 3.00 9 -5 10 3.90 2.70 -9 -5 -10 3.30 3.30 -9 5 10 3.20 1.00 9 5 10 4.90 3.30 -9 -5 10 6.40 2.50 -9 -5 10 6.20 2.70 -9 5 -10 2.10 2.80 9 5 10 1.00 2.20 -10 5 10 1.60 2.40 -10 -5 -10 0.10 3.30 -10 5 10 1.90 0.90 10 5 -10 1.90 2.50 -10 5 10 0.50 0.80 10 -5 10 -3.00 1.90 -10 -5 10 -0.70 2.10 -10 -5 10 -1.30 2.30 10 5 10 0.80 2.60 -10 5 -10 3.10 3.50 10 5 10 -0.30 2.80 11 -5 10 3.60 2.80 -11 -5 -10 -2.80 2.80 -11 5 10 4.50 2.60 -11 5 -10 -0.10 3.10 11 5 10 5.80 3.30 11 5 10 2.40 2.60 -11 -5 10 1.30 2.80 -11 -5 10 -0.70 2.10 -12 5 10 5.80 3.00 -12 -5 -10 7.90 4.20 12 -5 10 4.50 2.90 12 5 10 3.90 3.90 -12 -5 10 4.20 3.00 12 5 10 4.10 2.80 -12 5 -10 16.50 5.90 0 6 10 10.80 2.20 0 6 10 14.10 2.30 0 -6 -10 14.90 2.00 0 6 -10 10.40 3.00 0 -6 -10 14.40 2.80 1 6 -10 41.30 4.60 -1 -6 -10 42.40 4.50 -1 6 10 32.40 2.90 -1 6 10 37.50 3.20 1 6 10 36.40 3.80 -1 6 -10 31.90 4.10 1 6 10 38.30 3.90 -2 -6 -10 102.69 5.80 2 6 -10 118.29 6.90 -2 6 10 118.99 5.40 2 -6 10 116.29 8.00 -2 6 10 111.19 5.10 -2 -6 -10 113.49 7.00 2 6 10 130.19 6.70 2 6 10 120.69 6.50 -2 6 -10 122.39 7.20 -3 6 10 47.60 3.10 -3 -6 -10 55.29 4.60 3 6 -10 48.20 4.80 -3 -6 -10 42.00 4.80 3 -6 10 52.49 5.80 -3 6 10 45.50 3.10 3 6 10 54.39 4.70 3 6 10 44.90 4.70 -3 6 -10 50.99 5.70 -3 -6 10 55.49 5.70 -4 6 10 2.40 1.00 -4 -6 -10 0.20 1.90 -4 -6 -10 2.50 2.30 4 -6 10 0.50 2.40 -4 6 10 1.00 1.30 4 6 -10 -1.10 1.90 -4 -6 10 5.60 2.30 4 6 10 -1.00 1.80 4 6 10 1.50 1.90 -5 6 10 5.10 0.90 -5 -6 -10 4.90 2.60 5 6 -10 3.40 2.40 5 -6 10 7.80 2.80 -5 6 10 6.20 1.70 -5 6 10 1.30 1.50 -5 -6 -10 1.90 2.20 5 6 10 4.40 2.40 5 6 10 5.90 2.90 -5 -6 10 6.90 2.70 -6 6 10 26.50 3.10 -6 -6 -10 18.50 3.90 -6 6 10 29.40 3.30 6 6 -10 32.40 4.40 6 -6 10 19.90 4.00 -6 -6 -10 32.20 5.10 -6 -6 10 28.20 4.40 6 6 10 25.60 4.00 6 6 10 35.60 5.60 -6 6 -10 19.10 3.70 7 -6 10 11.40 3.40 -7 -6 -10 19.60 4.60 -7 6 10 13.70 2.70 7 6 -10 15.70 3.60 -7 -6 10 16.30 3.40 -7 6 -10 13.50 4.00 7 6 10 8.70 3.00 7 6 10 9.60 2.80 8 -6 10 19.40 4.00 -8 6 10 27.80 3.80 -8 -6 -10 28.90 5.20 -8 -6 -10 22.60 5.00 -8 -6 10 25.10 4.10 8 6 10 20.60 3.80 -8 6 -10 32.80 5.60 8 6 10 21.30 5.00 -8 -6 10 18.90 4.00 9 6 -10 14.70 3.80 -9 -6 -10 12.30 4.00 -9 -6 -10 9.80 3.50 9 -6 10 12.30 3.40 -9 6 10 12.50 3.20 9 6 10 12.50 4.60 -9 -6 10 14.80 4.10 -9 -6 10 13.70 3.20 9 6 10 10.00 3.00 -9 6 -10 8.10 3.40 10 6 -10 1.20 2.40 -10 6 10 -2.70 1.80 -10 -6 -10 -3.50 2.60 10 -6 10 -1.30 2.00 -10 6 -10 -0.80 3.00 -10 -6 10 2.30 2.30 10 6 10 0.30 2.20 -10 -6 10 1.90 2.50 10 6 10 2.30 3.40 -11 6 10 3.10 2.50 11 -6 10 -3.60 1.90 -11 -6 -10 3.80 3.80 -11 6 -10 -2.70 3.10 11 6 10 -0.50 2.30 11 6 10 -1.70 2.90 -11 -6 10 1.50 2.50 12 -6 10 2.00 2.80 -12 -6 -10 -1.60 3.20 -12 6 10 6.40 3.00 -12 6 -10 13.90 5.80 12 6 10 1.30 2.50 0 7 10 -0.20 1.30 0 7 -10 1.50 2.30 0 7 10 -2.40 1.50 0 -7 -10 2.00 1.80 0 -7 -10 0.00 0.50 -1 -7 -10 140.59 7.40 -1 -7 -10 126.89 6.30 -1 7 10 141.29 6.10 -1 7 10 121.79 6.10 1 7 -10 121.99 7.40 1 -7 -10 124.19 6.50 1 7 10 130.99 6.60 -1 7 -10 137.09 7.90 1 7 10 143.89 7.10 -2 7 10 0.80 1.10 2 7 -10 1.60 2.00 -2 -7 -10 2.90 1.80 -2 7 10 2.90 1.50 -2 -7 -10 2.00 2.20 2 -7 10 1.80 2.70 -2 7 -10 0.50 2.10 2 7 10 3.00 2.00 2 7 10 3.40 1.90 3 7 -10 24.10 3.80 -3 7 10 23.40 2.70 -3 7 10 22.10 2.00 3 -7 10 23.00 4.30 -3 -7 -10 18.70 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6.50 3.60 -1 4 20 2.40 2.90 -1 -4 20 -0.10 3.00 1 4 20 9.90 3.70 2 -4 20 4.20 3.50 -2 4 20 -2.70 2.10 -2 -4 20 3.70 3.40 -2 4 -20 0.60 0.80 2 4 20 1.30 2.70 -2 4 -20 2.80 2.00 -3 4 20 10.30 3.50 3 -4 20 -1.70 3.10 3 4 20 3.20 3.20 -3 -4 20 3.40 3.80 -3 4 -20 4.50 2.40 -3 4 -20 1.50 1.10 0 -5 20 0.10 3.00 0 5 20 -0.70 2.50 1 -5 20 -4.40 2.30 -1 5 20 0.70 2.70 1 5 20 -1.30 2.30 -1 -5 20 0.30 3.30 -1 5 -20 0.30 1.80 -1 5 -20 0.50 0.80 2 -5 20 2.10 3.60 -2 5 20 -4.40 2.10 -2 5 -20 1.10 2.10 -2 5 -20 1.40 1.20 -2 -5 20 -1.40 2.80 2 5 20 3.50 3.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 7802 _olex2_submission_special_instructions 'No special instructions were received'