#============================================================================== data_global # SUBMISSION DETAILS _publ_contact_author_name 'Dr. I. Yu. Bagryanskaya' _publ_contact_author_email bagryan@nioch.nsc.ru _publ_contact_letter ; Dear Scientific Editor, Please deposit this compound and send us deposition numbers. ; _publ_requested_journal 'ACS Omega' loop_ _publ_author_name 'Stoyanov, E. S.' 'Bagryanskaya, I. Yu.' 'Stoyanova, I. V.' #============================================================================== data_ses28 _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ; The salt of butylene carbocation with undecafluoro carborane anion ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C4 H7, C4 H8, B11 F11 C H' _chemical_formula_sum 'C9 H16 B11 F11' _chemical_formula_weight 452.13 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' 'F' 'F' 0.0171 0.0103 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.252(3) _cell_length_b 11.928(4) _cell_length_c 9.977(4) _cell_angle_alpha 90 _cell_angle_beta 105.841(11) _cell_angle_gamma 90 _cell_volume 944.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 1530 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 20.92 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colourless' _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.589 _exptl_crystal_F_000 448 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 0.159 _shelx_estimated_absorpt_T_min 0.954 _shelx_estimated_absorpt_T_max 0.984 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.7232 _exptl_absorpt_correction_T_max 0.8620 _exptl_absorpt_process_details SADABS _exptl_absorpt_special_details ? _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'sealed tube' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 11028 _diffrn_reflns_av_unetI/netI 0.0677 _diffrn_reflns_av_R_equivalents 0.1217 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.566 _diffrn_reflns_theta_max 25.134 _diffrn_reflns_theta_full 25.134 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_point_group_measured_fraction_full 0.991 _reflns_number_total 1680 _reflns_number_gt 817 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+9.1111P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1680 _refine_ls_number_parameters 172 _refine_ls_number_restraints 56 _refine_ls_R_factor_all 0.2256 _refine_ls_R_factor_gt 0.1537 _refine_ls_wR_factor_ref 0.3860 _refine_ls_wR_factor_gt 0.3426 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.031 _refine_ls_shift/su_mean 0.006 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 C1 C 0.6740(16) 0.6132(13) -0.1291(13) 0.115(4) Uani 0.5 1 d D U P A 1 H1A H 0.700425 0.693132 -0.131674 0.173 Uiso 0.5 1 calc R U P A 1 H1B H 0.778091 0.570912 -0.090521 0.173 Uiso 0.5 1 calc R U P A 1 H1C H 0.619793 0.586817 -0.223747 0.173 Uiso 0.5 1 calc R U P A 1 C2 C 0.556(3) 0.5959(15) -0.039(2) 0.116(6) Uani 0.5 1 d D U P A 1 C3 C 0.544(3) 0.4847(14) -0.023(3) 0.114(6) Uani 0.5 1 d D U P A 1 H3A H 0.470669 0.440449 0.054700 0.137 Uiso 0.5 1 d . U P B 1 C4 C 0.647(2) 0.395(2) -0.0682(19) 0.088(6) Uani 0.5 1 d D U P A 1 H4A H 0.722351 0.430156 -0.116765 0.132 Uiso 0.5 1 calc R U P A 1 H4B H 0.713979 0.354719 0.013824 0.132 Uiso 0.5 1 calc R U P A 1 H4C H 0.571690 0.342562 -0.130998 0.132 Uiso 0.5 1 calc R U P A 1 C1' C 0.6740(16) 0.6132(13) -0.1291(13) 0.115(4) Uani 0.5 1 d D U P C 2 H1D H 0.761215 0.586735 -0.171241 0.173 Uiso 0.5 1 calc R U P C 2 H1E H 0.581384 0.646709 -0.201154 0.173 Uiso 0.5 1 calc R U P C 2 H1F H 0.722017 0.669489 -0.057749 0.173 Uiso 0.5 1 calc R U P C 2 C2' C 0.609(3) 0.5163(15) -0.063(3) 0.106(5) Uani 0.5 1 d D U P C 2 H2' H 0.647270 0.430579 -0.076980 0.127 Uiso 0.5 1 d . U P D 2 C3' C 0.487(3) 0.5487(17) -0.004(3) 0.103(5) Uani 0.5 1 d D U P C 2 H3'A H 0.458830 0.490680 0.041470 0.124 Uiso 0.5 1 d . U P E 2 C4' C 0.447(3) 0.6702(18) 0.0133(19) 0.080(5) Uani 0.5 1 d D U P C 2 H4'A H 0.461035 0.713151 -0.066562 0.121 Uiso 0.5 1 calc R U P C 2 H4'B H 0.330361 0.676950 0.018154 0.121 Uiso 0.5 1 calc R U P C 2 H4'C H 0.523380 0.699682 0.099204 0.121 Uiso 0.5 1 calc R U P C 2 B1 B 0.8619(13) 0.4140(10) 0.3920(10) 0.067(3) Uani 0.9167 1 d . . P F 1 F1 F 0.7535(8) 0.3392(6) 0.3083(6) 0.093(2) Uani 0.9167 1 d . . P F 1 B2 B 1.0122(13) 0.6246(9) 0.4434(12) 0.062(3) Uani 0.9167 1 d . . P F 1 F2 F 1.0255(12) 0.7350(9) 0.4028(9) 0.136(3) Uani 0.9167 1 d . . P F 1 B3 B 0.9786(15) 0.5115(10) 0.3274(10) 0.068(3) Uani 0.9167 1 d . . P F 1 F3 F 0.9640(9) 0.5244(6) 0.1879(6) 0.087(2) Uani 0.9167 1 d . . P F 1 B4 B 0.8175(13) 0.5567(11) 0.4005(11) 0.070(3) Uani 0.9167 1 d . . P F 1 F4 F 0.6743(7) 0.6054(6) 0.3233(6) 0.091(2) Uani 0.9167 1 d . . P F 1 B5 B 1.1765(14) 0.5312(11) 0.4525(11) 0.071(3) Uani 0.9167 1 d . . P F 1 F5 F 1.3163(8) 0.5622(7) 0.4142(7) 0.094(2) Uani 0.9167 1 d . . P F 1 B6 B 1.0831(14) 0.3991(10) 0.4261(11) 0.066(3) Uani 0.9167 1 d . . P F 1 F6 F 1.1568(10) 0.3098(7) 0.3721(8) 0.113(3) Uani 0.9167 1 d . . P F 1 C1A C 0.8619(13) 0.4140(10) 0.3920(10) 0.067(3) Uani 0.0833 1 d . . P G 2 H2A H 0.763410 0.361781 0.315410 0.081 Uiso 0.0833 1 d . U P H 2 C1B C 1.0122(13) 0.6246(9) 0.4434(12) 0.062(3) Uani 0.0833 1 d . . P G 2 H2B H 1.020241 0.714409 0.404989 0.074 Uiso 0.0833 1 d . U P I 2 C1C C 0.9786(15) 0.5115(10) 0.3274(10) 0.068(3) Uani 0.0833 1 d . . P G 2 H2C H 0.974209 0.520781 0.215010 0.082 Uiso 0.0833 1 d . U P J 2 C1D C 0.8175(13) 0.5567(11) 0.4005(11) 0.070(3) Uani 0.0833 1 d . . P G 2 H2D H 0.695961 0.593590 0.329810 0.084 Uiso 0.0833 1 d . U P K 2 C1E C 1.1765(14) 0.5312(11) 0.4525(11) 0.071(3) Uani 0.0833 1 d . . P G 2 H2E H 1.291950 0.555161 0.414800 0.086 Uiso 0.0833 1 d . U P L 2 C1F C 1.0831(14) 0.3991(10) 0.4261(11) 0.066(3) Uani 0.0833 1 d . . P G 2 H2F H 1.143490 0.328901 0.377049 0.080 Uiso 0.0833 1 d . U P M 2 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 C1 0.099(8) 0.146(9) 0.092(7) 0.003(7) 0.010(6) -0.020(7) C2 0.099(10) 0.140(11) 0.078(9) 0.007(9) -0.025(8) -0.012(10) C3 0.094(11) 0.137(12) 0.072(10) -0.016(10) -0.042(9) 0.017(10) C4 0.073(11) 0.103(13) 0.051(10) -0.033(9) -0.045(8) 0.046(10) C1' 0.099(8) 0.146(9) 0.092(7) 0.003(7) 0.010(6) -0.020(7) C2' 0.090(9) 0.138(10) 0.075(8) 0.006(8) 0.001(7) -0.017(8) C3' 0.091(10) 0.132(11) 0.069(9) 0.000(9) -0.008(7) 0.001(9) C4' 0.072(10) 0.118(13) 0.041(8) -0.021(9) -0.004(8) 0.033(10) B1 0.060(6) 0.085(8) 0.042(5) -0.006(5) -0.012(5) -0.015(6) F1 0.082(4) 0.110(5) 0.072(4) -0.019(4) -0.006(3) -0.034(4) B2 0.060(6) 0.051(6) 0.065(6) 0.015(5) 0.000(5) -0.008(5) F2 0.128(7) 0.148(8) 0.115(7) 0.017(6) 0.003(5) -0.019(6) B3 0.068(7) 0.085(8) 0.037(5) -0.003(5) -0.009(5) -0.003(6) F3 0.091(5) 0.120(6) 0.039(3) -0.001(3) 0.000(3) -0.005(4) B4 0.056(6) 0.091(9) 0.048(6) 0.001(6) -0.009(5) 0.009(6) F4 0.059(4) 0.112(5) 0.077(4) 0.009(4) -0.020(3) 0.018(4) B5 0.054(6) 0.103(9) 0.053(6) -0.006(6) 0.007(5) -0.013(6) F5 0.062(4) 0.137(6) 0.085(4) 0.000(4) 0.024(3) -0.014(4) B6 0.066(7) 0.074(8) 0.058(6) -0.013(6) 0.013(5) 0.008(6) F6 0.114(6) 0.114(6) 0.109(6) -0.024(5) 0.027(5) 0.015(5) C1A 0.060(6) 0.085(8) 0.042(5) -0.006(5) -0.012(5) -0.015(6) C1B 0.060(6) 0.051(6) 0.065(6) 0.015(5) 0.000(5) -0.008(5) C1C 0.068(7) 0.085(8) 0.037(5) -0.003(5) -0.009(5) -0.003(6) C1D 0.056(6) 0.091(9) 0.048(6) 0.001(6) -0.009(5) 0.009(6) C1E 0.054(6) 0.103(9) 0.053(6) -0.006(6) 0.007(5) -0.013(6) C1F 0.066(7) 0.074(8) 0.058(6) -0.013(6) 0.013(5) 0.008(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 C1 C2 1.511(10) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.50(3) 3_665 ? C2 C3 1.343(10) . ? C2 H3'A 1.039(18) 3_665 ? C3 C3 1.02(4) 3_665 ? C3 C4 1.511(10) . ? C3 H3A 1.222(16) . ? C3 H3'A 0.346(18) 3_665 ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C1' C2' 1.499(10) . ? C1' H1D 0.9794 . ? C1' H1E 0.9803 . ? C1' H1F 0.9800 . ? C2' C3' 1.354(10) . ? C2' C3' 1.40(2) 3_665 ? C2' H2' 1.091(18) . ? C2' H3'A 0.656(17) 3_665 ? C3' C3' 1.18(4) 3_665 ? C3' C4' 1.507(10) . ? C3' H3'A 0.890(17) . ? C3' H3'A 0.808(18) 3_665 ? C4' H4'A 0.9800 . ? C4' H4'B 0.9800 . ? C4' H4'C 0.9800 . ? B1 F1 1.373(11) . ? B1 B4 1.749(18) . ? B1 B2 1.748(14) 3_766 ? B1 B3 1.743(17) . ? B1 B5 1.790(16) 3_766 ? B1 B6 1.772(16) . ? B2 F2 1.391(13) . ? B2 B6 1.718(17) 3_766 ? B2 B5 1.738(17) . ? B2 B3 1.750(16) . ? B2 B4 1.745(15) . ? B3 F3 1.372(12) . ? B3 B6 1.746(17) . ? B3 B5 1.780(15) . ? B3 B4 1.766(17) . ? B4 F4 1.352(11) . ? B4 B6 1.780(15) 3_766 ? B4 B5 1.793(17) 3_766 ? B5 F5 1.362(12) . ? B5 B6 1.743(17) . ? B6 F6 1.405(13) . ? C1A C1D 1.749(18) . ? C1A C1C 1.743(17) . ? C1A C1F 1.772(16) . ? C1A H2A 1.137(10) . ? C1B C1E 1.738(17) . ? C1B C1C 1.750(16) . ? C1B C1D 1.745(15) . ? C1B H2B 1.146(11) . ? C1C C1F 1.746(17) . ? C1C C1E 1.780(15) . ? C1C C1D 1.766(17) . ? C1C H2C 1.117(10) . ? C1D H2D 1.145(10) . ? C1E C1F 1.743(17) . ? C1E H2E 1.152(11) . ? C1F H2F 1.150(11) . ? 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 C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C3 41.5(16) 3_665 . ? C3 C2 C1 147.8(19) 3_665 . ? C3 C2 C1 106.7(10) . . ? C3 C2 H3'A 45.6(12) 3_665 3_665 ? C3 C2 H3'A 8.0(13) . 3_665 ? C1 C2 H3'A 102.2(12) . 3_665 ? C3 C3 C2 60.9(14) 3_665 3_665 ? C3 C3 C2 78(2) 3_665 . ? C2 C3 C2 138.5(16) 3_665 . ? C3 C3 C4 156(2) 3_665 . ? C2 C3 C4 95.0(18) 3_665 . ? C2 C3 C4 126.5(16) . . ? C3 C3 H3A 48.8(14) 3_665 . ? C2 C3 H3A 17.3(8) 3_665 . ? C2 C3 H3A 124.6(16) . . ? C4 C3 H3A 107.5(16) . . ? C3 C3 H3'A 89(4) 3_665 3_665 ? C2 C3 H3'A 144(5) 3_665 3_665 ? C2 C3 H3'A 25(4) . 3_665 ? C4 C3 H3'A 113(4) . 3_665 ? H3A C3 H3'A 138(4) . 3_665 ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2' C1' H1D 109.5 . . ? C2' C1' H1E 109.4 . . ? H1D C1' H1E 109.5 . . ? C2' C1' H1F 109.5 . . ? H1D C1' H1F 109.5 . . ? H1E C1' H1F 109.4 . . ? C3' C2' C1' 111.8(11) . . ? C3' C2' H2' 126.7(15) . . ? C1' C2' H2' 121.1(14) . . ? C3' C2' H2' 76.3(12) 3_665 . ? C3' C3' C2' 66.7(16) 3_665 . ? C3' C3' C4' 169(3) 3_665 . ? C2' C3' C4' 122.3(14) . . ? C3' C3' H3'A 43.3(11) 3_665 . ? C2' C3' H3'A 109.2(18) . . ? C4' C3' H3'A 126.5(19) . . ? C2' C3' H3'A 21.3(8) 3_665 . ? C3' C4' H4'A 109.5 . . ? C3' C4' H4'B 109.4 . . ? H4'A C4' H4'B 109.5 . . ? C3' C4' H4'C 109.5 . . ? H4'A C4' H4'C 109.5 . . ? H4'B C4' H4'C 109.5 . . ? F1 B1 B4 123.5(9) . . ? F1 B1 B2 121.4(9) . 3_766 ? B4 B1 B2 106.8(7) . 3_766 ? F1 B1 B3 122.9(8) . . ? B4 B1 B3 60.8(7) . . ? B2 B1 B3 106.0(7) 3_766 . ? F1 B1 B5 121.6(9) . 3_766 ? B4 B1 B5 60.9(7) . 3_766 ? B2 B1 B5 58.8(6) 3_766 3_766 ? B3 B1 B5 108.9(8) . 3_766 ? F1 B1 B6 121.2(10) . . ? B4 B1 B6 107.9(8) . . ? B2 B1 B6 58.4(6) 3_766 . ? B3 B1 B6 59.6(7) . . ? B5 B1 B6 106.7(7) 3_766 . ? F2 B2 B6 117.7(10) . 3_766 ? F2 B2 B5 119.9(9) . . ? B6 B2 B5 111.5(8) 3_766 . ? F2 B2 B1 116.7(9) . 3_766 ? B6 B2 B1 61.5(7) 3_766 3_766 ? B5 B2 B1 61.8(6) . 3_766 ? F2 B2 B3 123.2(9) . . ? B6 B2 B3 110.6(8) 3_766 . ? B5 B2 B3 61.4(7) . . ? B1 B2 B3 111.4(8) 3_766 . ? F2 B2 B4 120.6(9) . . ? B6 B2 B4 61.9(6) 3_766 . ? B5 B2 B4 111.6(8) . . ? B1 B2 B4 112.3(8) 3_766 . ? B3 B2 B4 60.7(7) . . ? F3 B3 B1 123.1(8) . . ? F3 B3 B2 122.6(10) . . ? B1 B3 B2 105.9(8) . . ? F3 B3 B6 123.5(10) . . ? B1 B3 B6 61.0(7) . . ? B2 B3 B6 104.7(7) . . ? F3 B3 B5 120.4(9) . . ? B1 B3 B5 108.8(8) . . ? B2 B3 B5 59.0(6) . . ? B6 B3 B5 59.2(7) . . ? F3 B3 B4 121.1(9) . . ? B1 B3 B4 59.8(7) . . ? B2 B3 B4 59.5(7) . . ? B6 B3 B4 108.2(8) . . ? B5 B3 B4 108.7(8) . . ? F4 B4 B1 123.5(9) . . ? F4 B4 B6 121.7(10) . 3_766 ? B1 B4 B6 106.8(8) . 3_766 ? F4 B4 B2 122.9(10) . . ? B1 B4 B2 105.8(8) . . ? B6 B4 B2 58.3(6) 3_766 . ? F4 B4 B5 122.8(9) . 3_766 ? B1 B4 B5 60.7(7) . 3_766 ? B6 B4 B5 58.4(6) 3_766 3_766 ? B2 B4 B5 104.6(7) . 3_766 ? F4 B4 B3 122.3(9) . . ? B1 B4 B3 59.4(7) . . ? B6 B4 B3 107.0(7) 3_766 . ? B2 B4 B3 59.8(7) . . ? B5 B4 B3 107.7(8) 3_766 . ? F5 B5 B2 121.3(10) . . ? F5 B5 B6 125.2(10) . . ? B2 B5 B6 105.4(8) . . ? F5 B5 B1 120.5(9) . 3_766 ? B2 B5 B1 59.4(6) . 3_766 ? B6 B5 B1 106.6(8) . 3_766 ? F5 B5 B3 121.6(9) . . ? B2 B5 B3 59.6(7) . . ? B6 B5 B3 59.4(6) . . ? B1 B5 B3 108.1(8) 3_766 . ? F5 B5 B4 123.5(9) . 3_766 ? B2 B5 B4 105.3(8) . 3_766 ? B6 B5 B4 60.4(7) . 3_766 ? B1 B5 B4 58.4(7) 3_766 3_766 ? B3 B5 B4 108.2(8) . 3_766 ? F6 B6 B2 120.1(10) . 3_766 ? F6 B6 B3 124.4(9) . . ? B2 B6 B3 107.2(8) 3_766 . ? F6 B6 B4 117.7(9) . 3_766 ? B2 B6 B4 59.8(6) 3_766 3_766 ? B3 B6 B4 110.3(8) . 3_766 ? F6 B6 B5 121.6(9) . . ? B2 B6 B5 108.0(8) 3_766 . ? B3 B6 B5 61.3(7) . . ? B4 B6 B5 61.2(7) 3_766 . ? F6 B6 B1 122.2(9) . . ? B2 B6 B1 60.1(6) 3_766 . ? B3 B6 B1 59.4(7) . . ? B4 B6 B1 109.5(8) 3_766 . ? B5 B6 B1 109.2(8) . . ? C1D C1A C1C 60.8(7) . . ? C1D C1A C1F 107.9(8) . . ? C1C C1A C1F 59.6(7) . . ? C1D C1A H2A 116.4(9) . . ? C1C C1A H2A 118.9(8) . . ? C1F C1A H2A 125.7(10) . . ? C1E C1B C1C 61.4(7) . . ? C1E C1B C1D 111.6(8) . . ? C1C C1B C1D 60.7(7) . . ? C1E C1B H2B 120.1(9) . . ? C1C C1B H2B 120.8(9) . . ? C1D C1B H2B 119.0(9) . . ? C1A C1C C1B 105.9(8) . . ? C1A C1C C1F 61.0(7) . . ? C1B C1C C1F 104.7(7) . . ? C1A C1C C1E 108.8(8) . . ? C1B C1C C1E 59.0(6) . . ? C1F C1C C1E 59.2(7) . . ? C1A C1C C1D 59.8(7) . . ? C1B C1C C1D 59.5(7) . . ? C1F C1C C1D 108.2(8) . . ? C1E C1C C1D 108.7(8) . . ? C1A C1C H2C 124.6(9) . . ? C1B C1C H2C 123.0(10) . . ? C1F C1C H2C 121.2(10) . . ? C1E C1C H2C 117.6(10) . . ? C1D C1C H2C 124.2(9) . . ? C1A C1D C1B 105.8(8) . . ? C1A C1D C1C 59.4(7) . . ? C1B C1D C1C 59.8(7) . . ? C1A C1D H2D 120.3(9) . . ? C1B C1D H2D 124.5(10) . . ? C1C C1D H2D 119.6(9) . . ? C1B C1E C1F 105.4(8) . . ? C1B C1E C1C 59.6(7) . . ? C1F C1E C1C 59.4(6) . . ? C1B C1E H2E 121.8(10) . . ? C1F C1E H2E 123.1(10) . . ? C1C C1E H2E 119.1(9) . . ? C1C C1F C1E 61.3(7) . . ? C1C C1F C1A 59.4(7) . . ? C1E C1F C1A 109.2(8) . . ? C1C C1F H2F 121.6(9) . . ? C1E C1F H2F 119.8(9) . . ? C1A C1F H2F 122.3(9) . . ? 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 C1 C2 C3 C3 -173(3) . . . 3_665 ? C3 C2 C3 C2 0.000(5) 3_665 . . 3_665 ? C1 C2 C3 C2 -173(3) . . . 3_665 ? C3 C2 C3 C4 -179(6) 3_665 . . . ? C1 C2 C3 C4 8(4) . . . . ? C1' C2' C3' C3' 178(3) . . . 3_665 ? C1' C2' C3' C4' -9(4) . . . . ? C3' C2' C3' C4' 173(5) 3_665 . . . ? C1' C2' C3' C2' 178(3) . . . 3_665 ? C3' C2' C3' C2' 0.001(1) 3_665 . . 3_665 ? F1 B1 B3 F3 3.5(17) . . . . ? B4 B1 B3 F3 -109.6(11) . . . . ? B2 B1 B3 F3 149.8(10) 3_766 . . . ? B5 B1 B3 F3 -148.3(10) 3_766 . . . ? B6 B1 B3 F3 113.0(12) . . . . ? F1 B1 B3 B2 152.1(10) . . . . ? B4 B1 B3 B2 39.1(7) . . . . ? B2 B1 B3 B2 -61.5(11) 3_766 . . . ? B5 B1 B3 B2 0.4(10) 3_766 . . . ? B6 B1 B3 B2 -98.3(8) . . . . ? F1 B1 B3 B6 -109.6(12) . . . . ? B4 B1 B3 B6 137.4(7) . . . . ? B2 B1 B3 B6 36.8(8) 3_766 . . . ? B5 B1 B3 B6 98.7(8) 3_766 . . . ? F1 B1 B3 B5 -145.8(10) . . . . ? B4 B1 B3 B5 101.1(9) . . . . ? B2 B1 B3 B5 0.5(11) 3_766 . . . ? B5 B1 B3 B5 62.4(12) 3_766 . . . ? B6 B1 B3 B5 -36.3(8) . . . . ? F1 B1 B3 B4 113.0(11) . . . . ? B2 B1 B3 B4 -100.6(8) 3_766 . . . ? B5 B1 B3 B4 -38.7(7) 3_766 . . . ? B6 B1 B3 B4 -137.4(7) . . . . ? F2 B2 B3 F3 0.4(16) . . . . ? B6 B2 B3 F3 147.6(10) 3_766 . . . ? B5 B2 B3 F3 -108.5(11) . . . . ? B1 B2 B3 F3 -146.0(10) 3_766 . . . ? B4 B2 B3 F3 109.6(11) . . . . ? F2 B2 B3 B1 -148.5(10) . . . . ? B6 B2 B3 B1 -1.2(10) 3_766 . . . ? B5 B2 B3 B1 102.7(8) . . . . ? B1 B2 B3 B1 65.2(11) 3_766 . . . ? B4 B2 B3 B1 -39.2(7) . . . . ? F2 B2 B3 B6 148.0(10) . . . . ? B6 B2 B3 B6 -64.8(11) 3_766 . . . ? B5 B2 B3 B6 39.2(8) . . . . ? B1 B2 B3 B6 1.6(11) 3_766 . . . ? B4 B2 B3 B6 -102.7(9) . . . . ? F2 B2 B3 B5 108.8(11) . . . . ? B6 B2 B3 B5 -104.0(9) 3_766 . . . ? B1 B2 B3 B5 -37.6(8) 3_766 . . . ? B4 B2 B3 B5 -141.9(8) . . . . ? F2 B2 B3 B4 -109.3(11) . . . . ? B6 B2 B3 B4 38.0(8) 3_766 . . . ? B5 B2 B3 B4 141.9(8) . . . . ? B1 B2 B3 B4 104.4(9) 3_766 . . . ? F1 B1 B4 F4 -1.4(17) . . . . ? B2 B1 B4 F4 -150.0(10) 3_766 . . . ? B3 B1 B4 F4 110.7(11) . . . . ? B5 B1 B4 F4 -111.9(12) 3_766 . . . ? B6 B1 B4 F4 148.5(10) . . . . ? F1 B1 B4 B6 147.7(10) . . . 3_766 ? B2 B1 B4 B6 -0.9(11) 3_766 . . 3_766 ? B3 B1 B4 B6 -100.2(8) . . . 3_766 ? B5 B1 B4 B6 37.2(7) 3_766 . . 3_766 ? B6 B1 B4 B6 -62.4(11) . . . 3_766 ? F1 B1 B4 B2 -151.3(9) . . . . ? B2 B1 B4 B2 60.1(11) 3_766 . . . ? B3 B1 B4 B2 -39.2(7) . . . . ? B5 B1 B4 B2 98.2(8) 3_766 . . . ? B6 B1 B4 B2 -1.4(10) . . . . ? F1 B1 B4 B5 110.6(11) . . . 3_766 ? B2 B1 B4 B5 -38.0(7) 3_766 . . 3_766 ? B3 B1 B4 B5 -137.4(7) . . . 3_766 ? B6 B1 B4 B5 -99.5(8) . . . 3_766 ? F1 B1 B4 B3 -112.1(11) . . . . ? B2 B1 B4 B3 99.3(8) 3_766 . . . ? B5 B1 B4 B3 137.4(7) 3_766 . . . ? B6 B1 B4 B3 37.8(7) . . . . ? F2 B2 B4 F4 2.4(16) . . . . ? B6 B2 B4 F4 109.6(12) 3_766 . . . ? B5 B2 B4 F4 -146.7(10) . . . . ? B1 B2 B4 F4 146.1(10) 3_766 . . . ? B3 B2 B4 F4 -111.1(11) . . . . ? F2 B2 B4 B1 152.5(10) . . . . ? B6 B2 B4 B1 -100.2(8) 3_766 . . . ? B5 B2 B4 B1 3.4(10) . . . . ? B1 B2 B4 B1 -63.8(11) 3_766 . . . ? B3 B2 B4 B1 39.0(7) . . . . ? F2 B2 B4 B6 -107.3(12) . . . 3_766 ? B5 B2 B4 B6 103.7(9) . . . 3_766 ? B1 B2 B4 B6 36.4(9) 3_766 . . 3_766 ? B3 B2 B4 B6 139.3(8) . . . 3_766 ? F2 B2 B4 B5 -144.4(11) . . . 3_766 ? B6 B2 B4 B5 -37.1(8) 3_766 . . 3_766 ? B5 B2 B4 B5 66.6(11) . . . 3_766 ? B1 B2 B4 B5 -0.7(12) 3_766 . . 3_766 ? B3 B2 B4 B5 102.2(9) . . . 3_766 ? F2 B2 B4 B3 113.5(12) . . . . ? B6 B2 B4 B3 -139.3(8) 3_766 . . . ? B5 B2 B4 B3 -35.6(8) . . . . ? B1 B2 B4 B3 -102.8(9) 3_766 . . . ? F3 B3 B4 F4 0.0(17) . . . . ? B1 B3 B4 F4 -112.7(12) . . . . ? B2 B3 B4 F4 112.0(12) . . . . ? B6 B3 B4 F4 -151.3(10) . . . . ? B5 B3 B4 F4 145.9(10) . . . . ? F3 B3 B4 B1 112.7(11) . . . . ? B2 B3 B4 B1 -135.3(7) . . . . ? B6 B3 B4 B1 -38.6(7) . . . . ? B5 B3 B4 B1 -101.4(9) . . . . ? F3 B3 B4 B6 -147.5(10) . . . 3_766 ? B1 B3 B4 B6 99.8(9) . . . 3_766 ? B2 B3 B4 B6 -35.5(8) . . . 3_766 ? B6 B3 B4 B6 61.2(11) . . . 3_766 ? B5 B3 B4 B6 -1.6(12) . . . 3_766 ? F3 B3 B4 B2 -112.0(11) . . . . ? B1 B3 B4 B2 135.3(7) . . . . ? B6 B3 B4 B2 96.7(8) . . . . ? B5 B3 B4 B2 33.9(8) . . . . ? F3 B3 B4 B5 151.0(10) . . . 3_766 ? B1 B3 B4 B5 38.3(7) . . . 3_766 ? B2 B3 B4 B5 -97.0(8) . . . 3_766 ? B6 B3 B4 B5 -0.3(10) . . . 3_766 ? B5 B3 B4 B5 -63.1(12) . . . 3_766 ? F2 B2 B5 F5 -3.1(14) . . . . ? B6 B2 B5 F5 -146.7(9) 3_766 . . . ? B1 B2 B5 F5 -109.3(10) 3_766 . . . ? B3 B2 B5 F5 110.8(10) . . . . ? B4 B2 B5 F5 146.2(9) . . . . ? F2 B2 B5 B6 -153.4(9) . . . . ? B6 B2 B5 B6 63.0(10) 3_766 . . . ? B1 B2 B5 B6 100.5(8) 3_766 . . . ? B3 B2 B5 B6 -39.4(7) . . . . ? B4 B2 B5 B6 -4.1(11) . . . . ? F2 B2 B5 B1 106.2(11) . . . 3_766 ? B6 B2 B5 B1 -37.4(8) 3_766 . . 3_766 ? B3 B2 B5 B1 -139.9(9) . . . 3_766 ? B4 B2 B5 B1 -104.5(9) . . . 3_766 ? F2 B2 B5 B3 -113.9(11) . . . . ? B6 B2 B5 B3 102.5(9) 3_766 . . . ? B1 B2 B5 B3 139.9(9) 3_766 . . . ? B4 B2 B5 B3 35.4(8) . . . . ? F2 B2 B5 B4 143.7(10) . . . 3_766 ? B6 B2 B5 B4 0.1(10) 3_766 . . 3_766 ? B1 B2 B5 B4 37.5(7) 3_766 . . 3_766 ? B3 B2 B5 B4 -102.4(9) . . . 3_766 ? B4 B2 B5 B4 -67.0(10) . . . 3_766 ? F3 B3 B5 F5 1.8(17) . . . . ? B1 B3 B5 F5 152.1(11) . . . . ? B2 B3 B5 F5 -110.3(13) . . . . ? B6 B3 B5 F5 115.0(13) . . . . ? B4 B3 B5 F5 -144.4(11) . . . . ? F3 B3 B5 B2 112.1(12) . . . . ? B1 B3 B5 B2 -97.6(9) . . . . ? B6 B3 B5 B2 -134.7(8) . . . . ? B4 B3 B5 B2 -34.1(8) . . . . ? F3 B3 B5 B6 -113.2(12) . . . . ? B1 B3 B5 B6 37.1(8) . . . . ? B2 B3 B5 B6 134.7(8) . . . . ? B4 B3 B5 B6 100.6(9) . . . . ? F3 B3 B5 B1 147.8(10) . . . 3_766 ? B1 B3 B5 B1 -61.9(12) . . . 3_766 ? B2 B3 B5 B1 35.7(8) . . . 3_766 ? B6 B3 B5 B1 -99.0(9) . . . 3_766 ? B4 B3 B5 B1 1.6(12) . . . 3_766 ? F3 B3 B5 B4 -150.4(10) . . . 3_766 ? B1 B3 B5 B4 -0.1(12) . . . 3_766 ? B2 B3 B5 B4 97.5(9) . . . 3_766 ? B6 B3 B5 B4 -37.2(8) . . . 3_766 ? B4 B3 B5 B4 63.4(12) . . . 3_766 ? F3 B3 B6 F6 -2.2(17) . . . . ? B1 B3 B6 F6 110.2(11) . . . . ? B2 B3 B6 F6 -149.5(10) . . . . ? B5 B3 B6 F6 -110.4(12) . . . . ? B4 B3 B6 F6 148.3(10) . . . . ? F3 B3 B6 B2 -150.3(10) . . . 3_766 ? B1 B3 B6 B2 -37.8(7) . . . 3_766 ? B2 B3 B6 B2 62.4(10) . . . 3_766 ? B5 B3 B6 B2 101.5(9) . . . 3_766 ? B4 B3 B6 B2 0.2(10) . . . 3_766 ? F3 B3 B6 B4 146.3(10) . . . 3_766 ? B1 B3 B6 B4 -101.3(9) . . . 3_766 ? B2 B3 B6 B4 -1.0(11) . . . 3_766 ? B5 B3 B6 B4 38.0(8) . . . 3_766 ? B4 B3 B6 B4 -63.3(11) . . . 3_766 ? F3 B3 B6 B5 108.2(12) . . . . ? B1 B3 B6 B5 -139.3(8) . . . . ? B2 B3 B6 B5 -39.1(8) . . . . ? B4 B3 B6 B5 -101.3(8) . . . . ? F3 B3 B6 B1 -112.5(11) . . . . ? B2 B3 B6 B1 100.2(9) . . . . ? B5 B3 B6 B1 139.3(8) . . . . ? B4 B3 B6 B1 38.0(7) . . . . ? F5 B5 B6 F6 5.6(16) . . . . ? B2 B5 B6 F6 154.3(9) . . . . ? B1 B5 B6 F6 -143.6(9) 3_766 . . . ? B3 B5 B6 F6 114.8(11) . . . . ? B4 B5 B6 F6 -106.5(11) 3_766 . . . ? F5 B5 B6 B2 150.6(10) . . . 3_766 ? B2 B5 B6 B2 -60.7(10) . . . 3_766 ? B1 B5 B6 B2 1.4(10) 3_766 . . 3_766 ? B3 B5 B6 B2 -100.2(9) . . . 3_766 ? B4 B5 B6 B2 38.5(7) 3_766 . . 3_766 ? F5 B5 B6 B3 -109.2(11) . . . . ? B2 B5 B6 B3 39.5(8) . . . . ? B1 B5 B6 B3 101.6(9) 3_766 . . . ? B4 B5 B6 B3 138.7(8) 3_766 . . . ? F5 B5 B6 B4 112.1(11) . . . 3_766 ? B2 B5 B6 B4 -99.2(8) . . . 3_766 ? B1 B5 B6 B4 -37.1(7) 3_766 . . 3_766 ? B3 B5 B6 B4 -138.7(8) . . . 3_766 ? F5 B5 B6 B1 -145.6(9) . . . . ? B2 B5 B6 B1 3.1(10) . . . . ? B1 B5 B6 B1 65.1(10) 3_766 . . . ? B3 B5 B6 B1 -36.4(7) . . . . ? B4 B5 B6 B1 102.3(8) 3_766 . . . ? F1 B1 B6 F6 -1.3(16) . . . . ? B4 B1 B6 F6 -152.1(10) . . . . ? B2 B1 B6 F6 108.8(12) 3_766 . . . ? B3 B1 B6 F6 -113.7(11) . . . . ? B5 B1 B6 F6 143.8(10) 3_766 . . . ? F1 B1 B6 B2 -110.1(11) . . . 3_766 ? B4 B1 B6 B2 99.1(8) . . . 3_766 ? B3 B1 B6 B2 137.5(8) . . . 3_766 ? B5 B1 B6 B2 35.1(8) 3_766 . . 3_766 ? F1 B1 B6 B3 112.4(10) . . . . ? B4 B1 B6 B3 -38.4(7) . . . . ? B2 B1 B6 B3 -137.5(8) 3_766 . . . ? B5 B1 B6 B3 -102.5(9) 3_766 . . . ? F1 B1 B6 B4 -145.1(9) . . . 3_766 ? B4 B1 B6 B4 64.2(11) . . . 3_766 ? B2 B1 B6 B4 -35.0(8) 3_766 . . 3_766 ? B3 B1 B6 B4 102.5(9) . . . 3_766 ? B5 B1 B6 B4 0.1(12) 3_766 . . 3_766 ? F1 B1 B6 B5 149.7(9) . . . . ? B4 B1 B6 B5 -1.1(10) . . . . ? B2 B1 B6 B5 -100.2(8) 3_766 . . . ? B3 B1 B6 B5 37.3(7) . . . . ? B5 B1 B6 B5 -65.2(11) 3_766 . . . ? C1D C1A C1C C1B 39.1(7) . . . . ? C1F C1A C1C C1B -98.3(8) . . . . ? C1D C1A C1C C1F 137.4(7) . . . . ? C1D C1A C1C C1E 101.1(9) . . . . ? C1F C1A C1C C1E -36.3(8) . . . . ? C1F C1A C1C C1D -137.4(7) . . . . ? C1E C1B C1C C1A 102.7(8) . . . . ? C1D C1B C1C C1A -39.2(7) . . . . ? C1E C1B C1C C1F 39.2(8) . . . . ? C1D C1B C1C C1F -102.7(9) . . . . ? C1D C1B C1C C1E -141.9(8) . . . . ? C1E C1B C1C C1D 141.9(8) . . . . ? C1C C1A C1D C1B -39.2(7) . . . . ? C1F C1A C1D C1B -1.4(10) . . . . ? C1F C1A C1D C1C 37.8(7) . . . . ? C1E C1B C1D C1A 3.4(10) . . . . ? C1C C1B C1D C1A 39.0(7) . . . . ? C1E C1B C1D C1C -35.6(8) . . . . ? C1B C1C C1D C1A -135.3(7) . . . . ? C1F C1C C1D C1A -38.6(7) . . . . ? C1E C1C C1D C1A -101.4(9) . . . . ? C1A C1C C1D C1B 135.3(7) . . . . ? C1F C1C C1D C1B 96.7(8) . . . . ? C1E C1C C1D C1B 33.9(8) . . . . ? C1C C1B C1E C1F -39.4(7) . . . . ? C1D C1B C1E C1F -4.1(11) . . . . ? C1D C1B C1E C1C 35.4(8) . . . . ? C1A C1C C1E C1B -97.6(9) . . . . ? C1F C1C C1E C1B -134.7(8) . . . . ? C1D C1C C1E C1B -34.1(8) . . . . ? C1A C1C C1E C1F 37.1(8) . . . . ? C1B C1C C1E C1F 134.7(8) . . . . ? C1D C1C C1E C1F 100.6(9) . . . . ? C1A C1C C1F C1E -139.3(8) . . . . ? C1B C1C C1F C1E -39.1(8) . . . . ? C1D C1C C1F C1E -101.3(8) . . . . ? C1B C1C C1F C1A 100.2(9) . . . . ? C1E C1C C1F C1A 139.3(8) . . . . ? C1D C1C C1F C1A 38.0(7) . . . . ? C1B C1E C1F C1C 39.5(8) . . . . ? C1B C1E C1F C1A 3.1(10) . . . . ? C1C C1E C1F C1A -36.4(7) . . . . ? C1D C1A C1F C1C -38.4(7) . . . . ? C1D C1A C1F C1E -1.1(10) . . . . ? C1C C1A C1F C1E 37.3(7) . . . . ? _refine_diff_density_max 0.699 _refine_diff_density_min -0.595 _refine_diff_density_rms 0.151 _shelx_res_file ; TITL ses28_a.res in P2(1)/c ses28.res created by SHELXL-2018/3 at 10:55:12 on 25-Jan-2022 CELL 0.71073 8.2517 11.9283 9.9768 90.000 105.841 90.000 ZERR 2.00 0.0030 0.0044 0.0036 0.000 0.011 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C F B H UNIT 18 22 22 32 TEMP -73.100 SIZE 0.100 0.200 0.300 ACTA L.S. 10 FMAP 2 PLAN -5 0 0.00 exyz c1 c1' eadp c1 c1' HTAB BOND $H CONF dfix 1.52 0.01 c1 c2 dfix 1.34 0.01 c2 c3 dfix 1.52 0.01 c3 c4 dfix 1.52 0.01 c1' c2' dfix 1.34 0.01 c2' c3' dfix 1.52 0.01 c3' c4' dang 2.38 0.01 c1' c3' isor 0.02 0.02 c3' c2' dang 2.30 0.01 c1 c3 simu 0.01 0.01 c1 c2 c3 c4 simu 0.01 0.01 c1' c2' c3' c4' exyz b1 c1a eadp b1 c1a exyz b2 c1b eadp b2 c1b exyz b3 c1c eadp b3 c1c exyz b4 c1d eadp b4 c1d exyz b5 c1e eadp b5 c1e exyz b6 c1f eadp b6 c1f REM dfix 0.96 0.01 c3 h3a REM dfix 0.96 0.01 c3' h3'a REM dfix 0.96 0.01 c2' h2' WGHT 0.090000 9.111101 FVAR 0.88202 PART 1 C1 1 0.673958 0.613206 -0.129081 10.50000 0.09881 0.14570 = 0.09184 0.00297 0.01045 -0.01958 AFIX 33 H1A 4 0.700425 0.693132 -0.131674 10.50000 -1.50000 H1B 4 0.778091 0.570912 -0.090521 10.50000 -1.50000 H1C 4 0.619793 0.586817 -0.223747 10.50000 -1.50000 AFIX 0 C2 1 0.556137 0.595874 -0.038601 10.50000 0.09948 0.14026 = 0.07836 0.00696 -0.02540 -0.01203 C3 1 0.543725 0.484712 -0.022724 10.50000 0.09437 0.13702 = 0.07214 -0.01632 -0.04181 0.01659 H3A 4 10.470669 10.440449 10.054700 10.50000 -1.20000 C4 1 0.647013 0.395169 -0.068158 10.50000 0.07274 0.10343 = 0.05115 -0.03314 -0.04548 0.04621 AFIX 33 H4A 4 0.722351 0.430156 -0.116765 10.50000 -1.50000 H4B 4 0.713979 0.354719 0.013824 10.50000 -1.50000 H4C 4 0.571690 0.342562 -0.130998 10.50000 -1.50000 AFIX 0 PART 2 C1' 1 0.673958 0.613206 -0.129081 10.50000 0.09881 0.14570 = 0.09184 0.00297 0.01045 -0.01958 AFIX 33 H1D 4 0.761215 0.586735 -0.171241 10.50000 -1.50000 H1E 4 0.581384 0.646709 -0.201154 10.50000 -1.50000 H1F 4 0.722017 0.669489 -0.057749 10.50000 -1.50000 AFIX 0 C2' 1 0.608559 0.516333 -0.063443 10.50000 0.09045 0.13841 = 0.07531 0.00616 0.00097 -0.01669 H2' 4 10.647270 10.430579 9.923020 10.50000 -1.20000 C3' 1 0.487264 0.548661 -0.003534 10.50000 0.09075 0.13185 = 0.06877 -0.00043 -0.00771 0.00116 H3'A 4 10.458830 10.490680 10.041470 10.50000 -1.20000 C4' 1 0.446987 0.670247 0.013287 10.50000 0.07175 0.11771 = 0.04056 -0.02073 -0.00375 0.03282 AFIX 33 H4'A 4 0.461035 0.713151 -0.066562 10.50000 -1.50000 H4'B 4 0.330361 0.676950 0.018154 10.50000 -1.50000 H4'C 4 0.523380 0.699682 0.099204 10.50000 -1.50000 AFIX 0 PART 1 B1 3 0.861880 0.413989 0.391985 10.91667 0.06025 0.08452 = 0.04222 -0.00624 -0.01200 -0.01452 F1 2 0.753496 0.339200 0.308318 10.91667 0.08152 0.10990 = 0.07210 -0.01860 -0.00588 -0.03353 B2 3 1.012177 0.624586 0.443418 10.91667 0.05951 0.05140 = 0.06464 0.01481 0.00044 -0.00828 F2 2 1.025503 0.735018 0.402759 10.91667 0.12814 0.14803 = 0.11505 0.01734 0.00328 -0.01918 B3 3 0.978593 0.511540 0.327354 10.91667 0.06813 0.08538 = 0.03733 -0.00298 -0.00917 -0.00319 F3 2 0.964011 0.524435 0.187868 10.91667 0.09134 0.12009 = 0.03860 -0.00067 -0.00008 -0.00507 B4 3 0.817481 0.556732 0.400496 10.91667 0.05645 0.09142 = 0.04788 0.00134 -0.00902 0.00947 F4 2 0.674342 0.605407 0.323314 10.91667 0.05927 0.11176 = 0.07745 0.00852 -0.02047 0.01767 B5 3 1.176499 0.531220 0.452481 10.91667 0.05382 0.10255 = 0.05332 -0.00576 0.00676 -0.01316 F5 2 1.316337 0.562230 0.414208 10.91667 0.06243 0.13684 = 0.08463 0.00008 0.02433 -0.01381 B6 3 1.083079 0.399071 0.426097 10.91667 0.06555 0.07352 = 0.05793 -0.01274 0.01284 0.00845 F6 2 1.156760 0.309798 0.372093 10.91667 0.11367 0.11443 = 0.10938 -0.02434 0.02691 0.01469 PART 2 C1A 1 0.861880 0.413989 0.391985 10.08333 0.06025 0.08452 = 0.04222 -0.00624 -0.01200 -0.01452 H2A 4 10.763410 10.361781 10.315410 10.08333 -1.20000 C1B 1 1.012177 0.624586 0.443418 10.08333 0.05951 0.05140 = 0.06464 0.01481 0.00044 -0.00828 H2B 4 11.020241 10.714409 10.404989 10.08333 -1.20000 C1C 1 0.978593 0.511540 0.327354 10.08333 0.06813 0.08538 = 0.03733 -0.00298 -0.00917 -0.00319 H2C 4 10.974209 10.520781 10.215010 10.08333 -1.20000 C1D 1 0.817481 0.556732 0.400496 10.08333 0.05645 0.09142 = 0.04788 0.00134 -0.00902 0.00947 H2D 4 10.695961 10.593590 10.329810 10.08333 -1.20000 C1E 1 1.176499 0.531220 0.452481 10.08333 0.05382 0.10255 = 0.05332 -0.00576 0.00676 -0.01316 H2E 4 11.291950 10.555161 10.414800 10.08333 -1.20000 C1F 1 1.083079 0.399071 0.426097 10.08333 0.06555 0.07352 = 0.05793 -0.01274 0.01284 0.00845 H2F 4 11.143490 10.328901 10.377049 10.08333 -1.20000 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM ses28_a.res in P2(1)/c REM wR2 = 0.3860, GooF = S = 1.016, Restrained GooF = 1.037 for all data REM R1 = 0.1537 for 817 Fo > 4sig(Fo) and 0.2256 for all 1680 data REM 172 parameters refined using 56 restraints END WGHT 0.2000 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.699, deepest hole -0.595, 1-sigma level 0.151 Q1 1 0.4404 0.6357 0.0249 11.00000 0.05 0.69 Q2 1 0.6434 0.4014 0.3516 11.00000 0.05 0.65 Q3 1 0.4956 0.6807 0.0014 11.00000 0.05 0.64 Q4 1 0.7840 0.6377 0.2778 11.00000 0.05 0.58 Q5 1 1.2728 0.4646 0.4252 11.00000 0.05 0.53 ; _shelx_res_checksum 97709 _shelx_hkl_file ; 1 0 0 2646.34 147.39 1 0 0 2730.43 147.39 -1 0 0 2710.13 147.39 2 0 0 5.30 3.70 2 0 0 5.20 3.80 -2 0 0 4.80 4.00 -2 0 0 8.30 3.80 3 0 0 2005.80 109.09 3 0 0 1955.30 108.99 -3 0 0 2019.00 109.09 -3 0 0 1939.51 108.99 4 0 0 100.29 8.20 4 0 0 79.09 8.00 4 0 0 93.89 7.70 -4 0 0 104.29 8.60 -4 0 0 85.39 8.20 5 0 0 39.50 5.50 5 0 0 16.60 5.50 5 0 0 21.60 6.70 -5 0 0 36.10 6.50 6 0 0 593.44 34.60 6 0 0 595.74 36.20 -6 0 0 588.44 35.90 7 0 0 -2.50 8.70 7 0 0 12.70 5.40 -7 0 0 0.70 7.90 -7 0 0 14.50 7.50 8 0 0 9.20 10.60 8 0 0 16.60 6.00 -8 0 0 20.90 8.30 -8 0 0 3.00 9.00 9 0 0 32.60 13.20 -9 0 0 6.90 10.10 -9 0 0 18.90 9.10 -9 0 1 5.60 10.00 -9 0 1 -7.50 8.80 9 0 -1 -20.30 11.50 -8 0 1 -2.50 8.50 -8 0 1 -4.80 8.20 8 0 -1 -1.50 4.90 8 0 -1 -22.50 9.70 -7 0 1 -4.60 7.50 -7 0 1 5.00 7.50 7 0 -1 -2.20 4.50 7 0 -1 -11.00 8.40 -6 0 1 -0.10 6.30 -6 0 1 -0.90 6.50 6 0 -1 15.40 7.10 6 0 -1 2.20 4.20 -5 0 1 5.50 5.80 -5 0 1 12.10 5.40 5 0 -1 -3.70 5.40 5 0 -1 -1.70 3.70 5 0 -1 1.30 5.00 -4 0 1 5.20 4.50 -4 0 1 -6.70 5.10 -4 0 1 -5.80 4.50 4 0 -1 -2.80 4.90 4 0 -1 -1.90 4.30 -3 0 1 -1.90 4.00 -3 0 1 -5.00 4.40 -3 0 1 -1.80 3.60 3 0 -1 -2.90 3.70 3 0 -1 -9.80 4.10 -2 0 1 4.10 3.70 -2 0 1 1.40 3.60 -2 0 1 0.40 3.90 2 0 -1 0.20 3.60 2 0 -1 -7.40 3.80 -1 0 1 -2.10 2.10 -1 0 1 1.70 1.90 -1 0 1 0.50 1.20 -1 0 1 -0.90 2.00 1 0 -1 -0.30 2.00 1 0 -1 -3.20 2.00 1 0 -1 3.00 2.10 1 0 -1 0.10 1.10 0 0 1 1.80 1.30 0 0 1 0.60 1.50 0 0 1 1.30 1.40 0 0 1 1.00 1.50 0 0 -1 -1.10 1.30 0 0 -1 1.40 1.40 0 0 -1 0.20 1.20 0 0 -1 -2.00 1.20 1 0 1 3.50 3.10 1 0 1 4.90 2.90 1 0 1 3.30 3.50 -1 0 -1 3.70 2.80 -1 0 -1 7.00 3.10 2 0 1 1.90 3.80 2 0 1 -0.60 3.50 2 0 1 1.40 3.90 -2 0 -1 4.60 3.60 -2 0 -1 -0.40 3.70 3 0 1 2.50 4.40 3 0 1 4.00 4.30 -3 0 -1 -7.70 4.70 -3 0 -1 0.00 4.10 4 0 1 -0.10 4.60 4 0 1 10.30 5.20 4 0 1 -2.30 4.50 -4 0 -1 -1.80 4.60 -4 0 -1 -0.20 5.40 5 0 1 0.50 5.50 5 0 1 4.20 4.80 -5 0 -1 6.50 5.70 6 0 1 -9.90 7.10 6 0 1 -0.60 5.30 -6 0 -1 -15.30 6.60 7 0 1 15.30 9.60 7 0 1 -3.50 5.40 -7 0 -1 2.80 8.00 8 0 1 -5.70 10.90 -8 0 -1 -12.90 9.00 -8 0 -1 8.50 7.90 9 0 1 -14.70 12.20 -9 0 -1 -0.50 10.90 -9 0 -1 7.90 8.40 -9 0 2 -6.20 9.80 -9 0 2 -3.30 9.00 9 0 -2 -9.40 11.60 -8 0 2 58.39 10.10 -8 0 2 42.30 9.80 8 0 -2 40.70 6.00 8 0 -2 50.59 11.10 -7 0 2 7.10 7.60 -7 0 2 7.50 8.20 7 0 -2 12.70 4.40 7 0 -2 5.90 8.40 -6 0 2 28.30 6.90 -6 0 2 20.30 7.60 6 0 -2 44.50 7.70 6 0 -2 30.20 6.30 6 0 -2 23.00 4.40 -5 0 2 35.70 6.90 -5 0 2 37.50 6.40 5 0 -2 40.70 5.70 5 0 -2 42.60 6.90 -4 0 2 404.46 24.50 -4 0 2 420.96 25.50 -4 0 2 414.76 24.90 4 0 -2 422.26 24.60 4 0 -2 403.16 25.00 -3 0 2 1529.95 82.89 -3 0 2 1437.16 83.19 -3 0 2 1460.25 82.79 3 0 -2 1463.55 83.19 3 0 -2 1534.85 82.99 3 0 -2 1574.74 82.89 -2 0 2 602.94 34.70 -2 0 2 610.74 34.90 -2 0 2 638.84 35.40 2 0 -2 631.24 34.90 2 0 -2 634.44 34.90 2 0 -2 595.64 34.10 2 0 -2 621.14 35.20 -1 0 2 -1.80 3.40 -1 0 2 1.10 3.10 -1 0 2 4.10 3.80 -1 0 2 3.40 2.70 1 0 -2 1.20 3.40 1 0 -2 5.50 3.80 1 0 -2 -4.80 2.90 1 0 -2 5.30 3.50 0 0 2 2529.65 136.49 0 0 2 2823.62 136.39 0 0 2 2269.07 136.29 0 0 -2 2547.45 136.39 0 0 -2 2277.37 136.49 1 0 2 6762.42 356.46 1 0 2 6092.99 355.56 1 0 2 6617.24 356.96 1 0 2 6226.48 356.06 -1 0 -2 6726.53 355.86 -1 0 -2 6579.14 357.36 -1 0 -2 6464.55 356.06 -1 0 -2 6584.74 355.56 2 0 2 8459.35 455.45 2 0 2 7928.41 455.55 2 0 2 8257.77 455.35 -2 0 -2 9080.09 455.55 -2 0 -2 8006.50 455.35 -2 0 -2 8250.08 455.35 3 0 2 19.70 4.90 3 0 2 16.70 5.00 3 0 2 14.30 4.70 -3 0 -2 21.40 5.40 -3 0 -2 21.70 5.20 4 0 2 -1.00 4.30 4 0 2 0.60 4.80 -4 0 -2 -1.40 5.10 -4 0 -2 -8.30 5.50 5 0 2 92.59 9.70 5 0 2 75.49 8.30 -5 0 -2 76.99 9.40 6 0 2 36.60 7.10 6 0 2 36.20 9.30 -6 0 -2 37.50 8.50 7 0 2 6.50 9.60 -7 0 -2 10.00 8.90 8 0 2 -3.10 11.60 -8 0 -2 2.20 9.90 -9 0 3 4.10 10.00 -9 0 3 -7.10 9.50 9 0 -3 -2.80 11.80 -8 0 3 21.30 9.00 -8 0 3 10.50 9.20 8 0 -3 -6.30 9.90 8 0 -3 7.60 4.10 -7 0 3 -0.30 7.40 -7 0 3 -0.90 8.20 7 0 -3 -4.50 3.50 7 0 -3 -7.90 8.40 -6 0 3 -0.90 7.00 -6 0 3 4.40 6.20 6 0 -3 2.60 6.90 6 0 -3 5.30 4.90 -5 0 3 2.00 5.10 -5 0 3 1.20 6.00 5 0 -3 -1.90 4.40 5 0 -3 3.60 5.90 5 0 -3 -7.00 2.70 -4 0 3 -0.80 4.00 -4 0 3 2.30 4.60 -4 0 3 0.30 5.40 4 0 -3 -6.10 5.00 4 0 -3 1.90 4.60 4 0 -3 2.10 2.60 4 0 -3 5.20 4.40 -3 0 3 1.10 4.50 -3 0 3 -6.10 5.30 -3 0 3 1.60 4.10 3 0 -3 -1.20 4.20 3 0 -3 -0.40 2.40 3 0 -3 -5.40 4.70 3 0 -3 -1.40 4.50 -2 0 3 -6.90 4.60 -2 0 3 -2.10 2.70 -2 0 3 0.80 3.90 -2 0 3 3.10 3.50 2 0 -3 -0.50 3.90 2 0 -3 3.80 4.10 2 0 -3 -0.70 3.00 2 0 -3 -5.90 3.90 -1 0 3 1.60 3.40 -1 0 3 1.40 3.30 -1 0 3 2.10 4.50 -1 0 3 2.80 3.80 1 0 -3 0.70 3.80 1 0 -3 -0.50 3.50 1 0 -3 6.10 3.90 1 0 -3 -0.70 4.00 0 0 3 7.50 4.70 0 0 3 3.20 4.00 0 0 3 0.50 4.00 0 0 3 1.80 3.50 0 0 -3 2.10 4.20 0 0 -3 -1.80 4.10 0 0 -3 0.00 4.40 0 0 -3 8.40 4.30 1 0 3 3.80 4.20 1 0 3 3.20 3.90 1 0 3 3.00 4.40 1 0 3 -1.60 3.90 -1 0 -3 0.20 5.10 -1 0 -3 -1.20 4.60 -1 0 -3 -4.10 4.40 -1 0 -3 2.50 4.50 2 0 3 -0.60 4.40 2 0 3 4.90 4.50 2 0 3 -0.70 5.20 -2 0 -3 0.40 4.90 -2 0 -3 1.80 4.50 -2 0 -3 2.50 4.80 3 0 3 1.50 4.50 3 0 3 -4.60 5.20 3 0 3 5.90 4.50 -3 0 -3 -1.80 4.90 -3 0 -3 -1.10 5.30 -3 0 -3 -3.20 5.00 4 0 3 -0.50 4.80 4 0 3 -12.70 5.40 -4 0 -3 3.50 5.20 -4 0 -3 1.70 5.90 -4 0 -3 2.00 5.30 5 0 3 6.70 5.60 -5 0 -3 4.70 5.70 -5 0 -3 -2.20 7.10 6 0 3 -3.60 8.30 -6 0 -3 -10.20 7.90 -6 0 -3 4.20 5.90 7 0 3 -17.70 9.50 -7 0 -3 20.40 6.70 -7 0 -3 -12.60 8.90 8 0 3 -17.30 11.60 -8 0 -3 6.20 10.00 -9 0 4 -5.50 10.50 -9 0 4 -2.50 9.70 9 0 -4 -7.20 12.00 -8 0 4 16.30 10.30 -8 0 4 21.90 9.10 8 0 -4 14.60 3.60 8 0 -4 18.10 3.70 8 0 -4 25.50 10.40 -7 0 4 37.20 8.60 -7 0 4 47.60 10.30 7 0 -4 40.00 4.10 7 0 -4 29.20 9.20 7 0 -4 34.80 4.20 -6 0 4 110.79 9.90 -6 0 4 98.39 11.30 6 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22.20 10.60 3 -3 7 7.00 8.90 -2 3 -7 35.50 10.10 -2 3 -7 46.70 10.10 2 -3 7 46.30 9.10 -1 3 -7 119.39 13.20 -1 3 -7 136.09 12.80 1 -3 7 115.19 11.50 0 3 -7 0.80 7.50 0 3 -7 24.20 9.20 0 -3 7 13.80 9.20 0 -3 7 10.80 7.50 1 3 -7 13.30 8.10 1 3 -7 11.40 8.10 -1 -3 7 15.80 7.10 -1 -3 7 22.60 9.70 -1 -3 7 24.70 6.30 2 3 -7 32.70 8.20 2 3 -7 32.50 8.60 -2 -3 7 16.50 9.00 -2 -3 7 20.50 6.50 -2 -3 7 32.60 7.40 3 3 -7 226.98 18.70 3 3 -7 235.88 17.40 -3 -3 7 211.18 18.00 -3 -3 7 225.98 21.60 -3 -3 7 245.48 16.40 4 3 -7 146.29 13.70 4 3 -7 156.18 13.90 -4 -3 7 141.39 13.10 -4 -3 7 164.58 12.90 5 3 -7 26.10 6.60 5 3 -7 22.90 9.50 -5 -3 7 44.10 11.60 -5 -3 7 26.60 8.40 -5 -3 7 26.50 5.90 6 3 -7 7.30 9.90 6 3 -7 5.80 5.70 -6 -3 7 24.20 11.00 -6 -3 7 -9.60 7.80 7 3 -7 4.40 5.50 7 3 -7 7.30 11.10 -7 -3 7 -6.50 11.00 -7 -3 7 -16.40 8.20 8 3 -7 20.20 12.50 8 3 -7 3.30 5.60 -8 -3 7 8.60 9.10 -8 -3 7 -4.80 11.40 -6 3 -6 5.40 10.00 6 -3 6 -2.90 9.20 -5 3 -6 16.70 9.20 5 -3 6 19.40 9.50 -4 3 -6 31.00 11.60 -4 3 -6 47.20 10.50 4 -3 6 52.29 10.40 -3 3 -6 9.50 9.50 -3 3 -6 1.70 7.70 3 -3 6 7.40 8.10 -2 3 -6 16.80 8.80 -2 3 -6 24.70 8.50 2 -3 6 28.20 7.60 -1 3 -6 89.49 11.20 -1 3 -6 121.09 10.90 -1 3 -6 83.79 10.90 1 -3 6 119.59 10.40 1 -3 6 82.89 9.40 0 3 -6 -0.90 7.10 0 3 -6 -5.00 6.40 0 3 -6 -0.10 6.20 0 -3 6 7.50 7.10 0 -3 6 0.30 5.30 0 -3 6 6.30 6.00 1 3 -6 98.99 9.80 1 3 -6 94.29 9.80 1 3 -6 50.19 8.20 -1 -3 6 67.69 7.80 -1 -3 6 94.39 9.40 -1 -3 6 59.79 8.90 -1 -3 6 98.99 10.90 2 3 -6 233.18 16.00 2 3 -6 208.98 16.80 2 3 -6 218.68 16.70 -2 -3 6 217.28 16.20 -2 -3 6 211.58 15.00 -2 -3 6 184.18 18.30 3 3 -6 8.20 5.70 3 3 -6 4.30 5.60 3 3 -6 8.90 6.70 -3 -3 6 13.10 8.20 -3 -3 6 15.20 5.30 -3 -3 6 15.90 6.20 4 3 -6 46.00 8.40 4 3 -6 44.00 6.90 4 3 -6 33.80 7.50 -4 -3 6 44.70 8.10 -4 -3 6 39.20 6.30 -4 -3 6 54.79 9.70 5 3 -6 84.09 8.20 5 3 -6 89.49 10.90 5 3 -6 73.39 9.20 -5 -3 6 62.49 9.40 6 3 -6 15.20 5.80 6 3 -6 12.20 9.00 6 3 -6 18.10 8.10 -6 -3 6 44.40 10.80 -6 -3 6 14.10 8.20 7 3 -6 2.20 10.10 7 3 -6 1.10 5.20 -7 -3 6 -5.10 9.60 -7 -3 6 5.40 8.50 8 3 -6 -22.00 10.90 8 3 -6 -0.90 5.00 -8 -3 6 17.90 10.00 -8 -3 6 -7.50 9.90 9 3 -6 -1.50 12.70 -9 -3 6 -0.20 10.40 -9 -3 6 0.90 10.50 -7 3 -5 30.80 11.40 -6 3 -5 -3.40 9.20 6 -3 5 4.50 8.80 -5 3 -5 -4.60 7.90 5 -3 5 6.80 8.10 -4 3 -5 71.29 9.80 -4 3 -5 85.59 12.00 4 -3 5 75.79 10.80 -3 3 -5 1.30 6.70 -3 3 -5 1.20 8.60 -3 3 -5 -6.70 6.40 3 -3 5 -4.60 7.00 -2 3 -5 618.14 35.70 -2 3 -5 571.94 36.50 2 -3 5 625.54 35.70 2 -3 5 579.24 35.70 2 -3 5 604.64 35.40 -1 3 -5 55.49 9.00 -1 3 -5 51.79 8.20 -1 3 -5 49.99 7.00 1 -3 5 47.70 7.00 1 -3 5 53.19 6.60 1 -3 5 65.59 7.90 0 3 -5 418.46 25.00 0 3 -5 456.65 25.50 0 -3 5 413.36 24.70 0 -3 5 358.76 26.70 0 -3 5 380.76 25.00 0 -3 5 449.36 25.30 1 3 -5 45.60 6.60 1 3 -5 57.69 7.50 1 3 -5 63.59 7.40 -1 -3 5 74.49 7.30 -1 -3 5 66.19 7.40 -1 -3 5 45.60 9.30 -1 -3 5 58.39 6.50 2 3 -5 0.60 4.90 2 3 -5 0.60 4.90 2 3 -5 5.30 5.40 2 3 -5 0.50 5.30 -2 -3 5 0.50 4.70 -2 -3 5 7.40 5.50 -2 -3 5 3.60 4.70 -2 -3 5 13.40 7.90 3 3 -5 157.18 13.40 3 3 -5 171.68 14.20 3 3 -5 170.68 12.50 3 3 -5 162.18 13.40 -3 -3 5 174.58 13.30 -3 -3 5 171.38 13.70 -3 -3 5 177.78 15.80 -3 -3 5 162.88 12.50 4 3 -5 19.90 5.40 4 3 -5 29.80 7.00 4 3 -5 19.80 5.80 -4 -3 5 14.90 7.60 -4 -3 5 30.70 6.60 5 3 -5 70.49 8.90 5 3 -5 54.79 7.70 5 3 -5 61.89 7.10 -5 -3 5 62.49 9.60 -5 -3 5 59.89 8.80 6 3 -5 0.80 6.30 6 3 -5 10.50 5.20 6 3 -5 12.70 8.30 -6 -3 5 -0.70 7.40 -6 -3 5 4.50 8.10 7 3 -5 -4.20 9.00 7 3 -5 6.90 6.60 7 3 -5 -0.30 5.40 -7 -3 5 9.20 8.60 -7 -3 5 1.30 8.30 8 3 -5 -6.60 10.60 8 3 -5 -0.90 5.30 -8 -3 5 -7.90 8.70 -8 -3 5 -13.90 8.80 9 3 -5 5.90 12.80 -9 -3 5 -6.50 9.10 -9 -3 5 -20.90 9.80 -7 3 -4 2.10 9.70 -6 3 -4 18.80 9.20 6 -3 4 15.60 8.30 -5 3 -4 1.30 7.40 5 -3 4 -3.20 6.90 -4 3 -4 22.80 7.60 -4 3 -4 26.00 7.30 -4 3 -4 27.00 9.30 4 -3 4 21.90 7.20 -3 3 -4 21.80 6.70 -3 3 -4 23.20 7.80 -3 3 -4 27.00 6.80 3 -3 4 27.80 6.80 3 -3 4 21.20 5.80 3 -3 4 25.60 6.60 -2 3 -4 11.30 5.90 -2 3 -4 11.40 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1 174.38 11.00 1 3 1 186.88 10.90 1 3 1 180.28 11.00 -1 -3 -1 187.48 11.40 2 3 1 1892.91 108.79 2 3 1 2057.09 108.79 -2 -3 -1 1995.60 108.89 -2 -3 -1 1974.30 108.89 3 3 1 1597.94 88.99 3 3 1 1575.14 89.09 -3 -3 -1 1661.03 89.29 4 3 1 88.99 8.30 -4 -3 -1 91.19 8.40 -4 -3 -1 79.09 8.00 5 3 1 0.40 6.00 -5 -3 -1 1.20 6.20 -5 -3 -1 1.20 3.10 -5 -3 -1 2.40 5.70 6 3 1 10.10 8.00 -6 -3 -1 9.50 4.30 -6 -3 -1 2.00 7.20 7 3 1 41.10 10.00 -7 -3 -1 40.30 9.30 -7 -3 -1 28.80 5.30 8 3 1 44.60 11.70 -8 -3 -1 54.19 11.20 -9 3 2 -0.40 11.90 9 -3 -2 -5.50 12.10 -8 3 2 47.70 12.00 -8 3 2 36.00 9.20 8 -3 -2 30.00 10.80 -7 3 2 33.90 8.00 -7 3 2 49.60 11.30 7 -3 -2 54.79 9.30 7 -3 -2 29.90 7.20 7 -3 -2 45.30 5.00 -6 3 2 154.88 14.60 -6 3 2 145.59 13.40 6 -3 -2 156.58 12.70 6 -3 -2 148.99 10.10 6 -3 -2 156.68 13.20 -5 3 2 186.68 16.40 -5 3 2 143.79 12.70 5 -3 -2 210.58 13.00 5 -3 -2 154.68 10.30 5 -3 -2 166.68 13.80 -4 3 2 16.40 6.90 -4 3 2 18.80 4.30 4 -3 -2 22.60 2.90 4 -3 -2 19.90 5.10 4 -3 -2 20.30 4.40 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14 1 -1.20 9.70 0 14 1 6.00 10.20 1 14 1 -15.40 9.70 -1 -14 -1 7.40 5.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 97263