#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 13 _journal_issue 1 _journal_year 2022 _journal_page_first 41 _journal_page_last 48 #============================================================================= data_sdc8 _audit_creation_date 2021-07-25 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. ; _chemical_formula_moiety 'C12 H12 Br N3 O' _chemical_formula_sum 'C12 H12 Br N3 O' _chemical_formula_weight 294.152 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090 41.43280 2.95569992065 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _symmetry_Int_Tables_number 2 _cell_length_a 5.872(4) _cell_length_b 10.870(8) _cell_length_c 19.523(15) _cell_angle_alpha 90.013(10) _cell_angle_beta 90.009(11) _cell_angle_gamma 93.838(11) _cell_volume 1243.3(16) _cell_formula_units_Z 4 _cell_measurement_reflns_used 802 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 15.61 _cell_measurement_theta_min 2.81 _exptl_absorpt_coefficient_mu 3.293 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.571 _exptl_crystal_description BLOCK _exptl_crystal_F_000 591.398 _diffrn_reflns_av_R_equivalents 0.2404 _diffrn_reflns_av_unetI/netI 0.2366 _diffrn_reflns_Laue_measured_fraction_full 0.9991 _diffrn_reflns_Laue_measured_fraction_max 0.9693 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 37271 _diffrn_reflns_point_group_measured_fraction_full 0.9991 _diffrn_reflns_point_group_measured_fraction_max 0.9693 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 29.18 _diffrn_reflns_theta_min 2.09 _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_measured_fraction_theta_max 0.9693 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator Graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 7 _reflns_limit_h_min -7 _reflns_limit_k_max 14 _reflns_limit_k_min -14 _reflns_limit_l_max 26 _reflns_limit_l_min 0 _reflns_number_gt 1862 _reflns_number_total 6503 _reflns_threshold_expression I>=2u(I) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _refine_diff_density_max 1.4386 _refine_diff_density_min -1.5147 _refine_diff_density_rms 0.3151 _refine_ls_d_res_high 0.7289 _refine_ls_d_res_low 9.7613 _refine_ls_goodness_of_fit_ref 0.9850 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 523 _refine_ls_number_reflns 6503 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2713 _refine_ls_R_factor_gt 0.0602 _refine_ls_restrained_S_all 0.9850 _refine_ls_shift/su_max 0.0013 _refine_ls_shift/su_mean 0.0002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1083 _refine_ls_wR_factor_ref 0.1836 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups ; _atom_sites_solution_primary iterative 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_refinement_flags_posn Br1 Br 0.15789(19) 0.84031(8) 1.05527(4) 0.1010(4) Uani 1.000000 . Br2 Br 0.65805(19) 1.34028(8) 0.44472(4) 0.1018(4) Uani 1.000000 . N1 N 0.4438(10) 1.1211(5) 0.6003(3) 0.0473(14) Uani 1.000000 . N2 N -0.0580(10) 0.6209(5) 0.8993(3) 0.0473(15) Uani 1.000000 . N3 N -0.2244(11) 0.7031(6) 0.8933(3) 0.0614(17) Uani 1.000000 . N4 N 0.2644(12) 0.5775(6) 0.9695(3) 0.0637(18) Uani 1.000000 . N5 N 0.2778(11) 1.2045(6) 0.6059(3) 0.0588(16) Uani 1.000000 . C6 C -0.0326(12) 0.5256(6) 0.8563(3) 0.0455(17) Uani 1.000000 . C7 C 0.6427(13) 0.9543(6) 0.6293(3) 0.0456(17) Uani 1.000000 . C8 C 0.4664(12) 1.0243(6) 0.6441(3) 0.0421(17) Uani 1.000000 . C9 C 0.0909(14) 0.6483(7) 0.9536(3) 0.054(2) Uani 1.000000 . C10 C 0.6055(18) 1.0089(10) 0.7972(5) 0.058(3) Uani 1.000000 . H10a H 0.715(12) 1.044(7) 0.760(4) 0.08(3) Uani 1.000000 . H10b H 0.545(11) 1.079(5) 0.819(3) 0.05(2) Uani 1.000000 . H10c H 0.675(14) 0.960(6) 0.840(3) 0.11(3) Uani 1.000000 . C11 C 0.315(2) 1.0068(13) 0.7036(8) 0.061(4) Uani 1.000000 . H11a H 0.258(17) 1.072(8) 0.721(3) 0.09(4) Uani 1.000000 . H11b H 0.199(13) 0.963(8) 0.689(3) 0.04(3) Uani 1.000000 . C12 C -0.1869(18) 0.5066(11) 0.7964(6) 0.057(3) Uani 1.000000 . H12a H -0.310(11) 0.478(8) 0.805(3) 0.04(3) Uani 1.000000 . H12b H -0.244(17) 0.589(6) 0.779(3) 0.09(3) Uani 1.000000 . O13 O 0.8517(10) 0.7871(5) 0.6663(3) 0.0828(17) Uani 1.000000 . C14 C 0.5904(14) 1.1485(7) 0.5463(4) 0.0517(19) Uani 1.000000 . N15 N 0.7631(12) 1.0776(6) 0.5308(3) 0.0622(17) Uani 1.000000 . C16 C 0.5185(17) 1.2519(7) 0.5163(4) 0.066(2) Uani 1.000000 . C17 C 0.782(2) 0.9837(12) 0.5718(8) 0.065(4) Uani 1.000000 . H17 H 0.885(12) 0.937(7) 0.566(4) 0.04(3) Uani 1.000000 . C18 C -0.173(3) 0.7803(11) 0.9469(6) 0.074(4) Uani 1.000000 . H18 H -0.232(19) 0.829(8) 0.945(4) 0.14(6) Uani 1.000000 . C20 C -0.0875(11) 0.4312(6) 0.7394(3) 0.0431(17) Uani 1.000000 . C21 C 0.332(3) 1.2821(11) 0.5540(8) 0.077(6) Uani 1.000000 . H21 H 0.264(19) 1.333(10) 0.547(5) 0.10(5) Uani 1.000000 . C22 C 0.1436(12) 0.4533(6) 0.8703(3) 0.0454(17) Uani 1.000000 . C23 C 0.1837(14) 0.3477(6) 0.8261(4) 0.054(2) Uani 1.000000 . C24 C 0.5111(19) 0.8210(10) 0.7294(6) 0.059(3) Uani 1.000000 . H24a H 0.422(17) 0.756(6) 0.715(5) 0.13(5) Uani 1.000000 . H24b H 0.55(2) 0.780(5) 0.757(5) 0.12(6) Uani 1.000000 . C25 C 0.007(2) 0.3173(9) 0.7709(6) 0.057(3) Uani 1.000000 . H25a H -0.102(14) 0.261(5) 0.795(3) 0.09(3) Uani 1.000000 . H25b H 0.064(17) 0.280(8) 0.735(4) 0.11(4) Uani 1.000000 . C26 C 0.6817(15) 0.8463(7) 0.6741(4) 0.059(2) Uani 1.000000 . C27 C 0.2841(17) 0.4840(11) 0.9287(6) 0.064(3) Uani 1.000000 . H27 H 0.389(11) 0.438(5) 0.935(3) 0.03(2) Uani 1.000000 . C29 C 0.4126(12) 0.9309(6) 0.7607(4) 0.0470(18) Uani 1.000000 . C30 C 0.231(3) 0.8922(13) 0.8119(7) 0.078(4) Uani 1.000000 . H30a H 0.277(11) 0.865(9) 0.857(4) 0.10(4) Uani 1.000000 . H30b H 0.182(15) 0.965(7) 0.831(5) 0.11(5) Uani 1.000000 . H30c H 0.136(17) 0.836(5) 0.795(4) 0.13(6) Uani 1.000000 . C33 C 0.106(3) 0.5077(15) 0.7020(8) 0.068(5) Uani 1.000000 . H33a H 0.051(13) 0.564(8) 0.692(5) 0.06(4) Uani 1.000000 . H33b H 0.221(16) 0.524(10) 0.724(6) 0.10(5) Uani 1.000000 . H33c H 0.158(15) 0.456(8) 0.652(4) 0.14(4) Uani 1.000000 . C35 C -0.272(3) 0.3893(15) 0.6896(8) 0.087(5) Uani 1.000000 . H35a H -0.41(3) 0.340(16) 0.702(11) 0.6(2) Uani 1.000000 . H35b H -0.313(13) 0.452(7) 0.668(3) 0.03(2) Uani 1.000000 . H35c H -0.21(2) 0.327(8) 0.656(4) 0.16(5) Uani 1.000000 . C36 C 0.0158(18) 0.7527(7) 0.9824(4) 0.066(2) Uani 1.000000 . O12 O 0.3517(10) 0.2869(5) 0.8331(3) 0.0841(18) Uani 1.000000 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.1726(11) 0.0716(6) 0.0535(6) -0.0310(6) -0.0104(6) -0.0164(4) Br2 0.1718(11) 0.0742(6) 0.0542(6) -0.0314(6) 0.0077(6) 0.0120(4) N1 0.057(4) 0.044(3) 0.040(4) -0.001(3) -0.001(3) 0.004(3) N2 0.063(4) 0.042(3) 0.036(3) 0.003(3) 0.001(3) -0.004(3) N3 0.083(5) 0.056(4) 0.046(4) 0.010(4) -0.000(3) -0.005(3) N4 0.084(5) 0.058(4) 0.047(4) -0.009(4) -0.010(4) -0.002(3) N5 0.074(5) 0.051(4) 0.053(4) 0.014(4) -0.003(3) 0.003(3) C6 0.052(5) 0.042(4) 0.043(4) 0.001(4) 0.003(4) 0.003(3) C7 0.052(5) 0.043(4) 0.042(4) 0.007(4) 0.006(4) -0.005(3) C8 0.042(5) 0.048(4) 0.036(4) -0.003(4) 0.003(4) 0.004(3) C9 0.075(6) 0.045(5) 0.039(4) -0.010(4) -0.003(4) 0.008(4) C10 0.072(8) 0.053(6) 0.051(6) 0.013(6) -0.007(6) -0.007(5) H10a 0.10(6) 0.09(6) 0.05(5) -0.03(5) 0.04(4) -0.08(5) H10b 0.07(5) -0.02(3) 0.11(6) -0.02(3) -0.01(4) -0.04(3) H10c 0.19(9) 0.08(6) 0.06(5) -0.05(5) -0.10(6) 0.03(4) C11 0.040(7) 0.073(8) 0.071(9) 0.009(6) 0.014(6) 0.011(6) H11a 0.09(6) 0.22(12) -0.03(3) 0.13(9) 0.04(4) 0.09(5) H11b 0.01(5) 0.14(9) -0.01(4) 0.09(6) 0.03(4) 0.07(5) C12 0.043(7) 0.060(7) 0.070(8) 0.014(6) -0.007(6) -0.017(5) H12a 0.02(5) 0.14(8) -0.05(2) 0.02(5) -0.03(3) -0.04(3) H12b 0.24(9) 0.07(5) -0.03(3) 0.04(7) -0.06(4) -0.04(3) O13 0.093(5) 0.067(4) 0.091(4) 0.024(3) 0.009(4) 0.005(3) C14 0.067(6) 0.047(5) 0.041(4) -0.005(4) -0.004(4) -0.001(4) N15 0.075(5) 0.060(4) 0.050(4) -0.005(4) 0.004(4) -0.003(3) C16 0.110(7) 0.051(5) 0.035(4) -0.008(5) 0.010(5) -0.005(4) C17 0.060(9) 0.067(8) 0.068(7) 0.007(6) 0.005(7) -0.025(6) H17 0.03(6) 0.07(7) 0.01(4) -0.03(4) 0.03(4) 0.04(4) C18 0.110(10) 0.052(7) 0.062(9) 0.015(6) 0.023(9) -0.004(6) H18 0.21(11) 0.10(9) 0.09(7) -0.10(7) -0.18(7) 0.14(7) C20 0.034(4) 0.051(4) 0.045(4) 0.007(4) 0.003(4) -0.009(3) C21 0.141(17) 0.043(6) 0.047(7) 0.001(7) -0.030(10) 0.005(5) H21 0.05(6) 0.21(13) 0.05(8) -0.00(8) 0.07(6) -0.09(8) C22 0.050(5) 0.047(4) 0.038(4) -0.002(4) -0.010(4) 0.001(3) C23 0.061(6) 0.040(4) 0.063(5) 0.005(4) 0.009(5) 0.004(4) C24 0.078(7) 0.033(7) 0.064(7) -0.006(5) 0.005(6) 0.015(5) H24a 0.19(9) -0.01(4) 0.20(9) -0.03(4) 0.19(8) -0.10(4) H24b 0.31(14) -0.06(3) 0.10(8) -0.08(5) 0.15(8) -0.04(3) C25 0.070(7) 0.035(6) 0.064(7) -0.007(5) -0.001(6) -0.008(5) H25a 0.22(9) 0.01(3) 0.01(4) -0.08(4) -0.07(5) -0.02(3) H25b 0.17(9) 0.06(6) 0.09(8) 0.07(6) 0.01(7) 0.05(5) C26 0.062(6) 0.052(5) 0.062(5) 0.002(4) -0.003(5) -0.012(4) C27 0.046(6) 0.073(8) 0.074(7) 0.013(5) -0.005(5) 0.020(6) H27 0.08(6) -0.00(3) 0.02(4) -0.03(3) -0.04(4) -0.07(3) C29 0.047(5) 0.045(4) 0.049(4) 0.003(4) -0.003(4) 0.009(4) C30 0.096(11) 0.083(10) 0.055(7) 0.009(8) 0.006(8) 0.015(8) H30a 0.04(5) 0.20(9) 0.04(5) -0.14(6) 0.06(4) -0.13(6) H30b 0.13(8) 0.11(8) 0.10(8) 0.12(7) 0.13(6) 0.12(7) H30c 0.23(11) 0.00(4) 0.14(9) -0.11(5) 0.19(8) -0.06(4) C33 0.072(15) 0.067(10) 0.065(8) 0.013(9) -0.001(9) 0.008(8) H33a -0.03(3) 0.09(8) 0.11(9) 0.04(4) 0.08(5) -0.02(6) H33b 0.09(9) 0.11(9) 0.10(9) 0.08(7) 0.06(7) 0.15(8) H33c 0.16(9) 0.16(9) 0.08(7) -0.09(7) 0.07(6) -0.00(6) C35 0.103(10) 0.078(11) 0.082(11) 0.014(8) -0.041(8) -0.031(7) H35a 0.6(3) 0.3(2) 0.8(4) 0.3(2) -0.8(3) -0.5(2) H35b 0.02(4) 0.07(6) -0.01(4) -0.02(4) 0.01(3) -0.07(4) H35c 0.33(15) 0.08(6) 0.07(6) 0.06(7) -0.20(8) -0.09(5) C36 0.110(7) 0.046(5) 0.042(5) -0.011(5) -0.011(5) -0.001(4) O12 0.083(4) 0.072(4) 0.100(5) 0.031(3) -0.007(4) -0.004(3) 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 Br1 C36 1.876(7) . ? Br2 C16 1.855(8) . ? N1 N5 1.379(7) . ? N1 C8 1.369(7) . ? N1 C14 1.381(8) . ? N2 N3 1.373(7) . ? N2 C6 1.350(7) . ? N2 C9 1.393(8) . ? N3 C18 1.363(15) . ? N4 C9 1.353(9) . ? N4 C27 1.303(12) . ? N5 C21 1.344(16) . ? C6 C12 1.485(12) . ? C6 C22 1.368(8) . ? C7 C8 1.356(8) . ? C7 C17 1.413(16) . ? C7 C26 1.494(9) . ? C8 C11 1.467(14) . ? C9 C36 1.365(10) . ? C10 H10a 1.02(7) . ? C10 H10b 0.96(5) . ? C10 H10c 1.09(6) . ? C10 C29 1.544(11) . ? C11 H11a 0.87(7) . ? C11 H11b 0.85(8) . ? C11 C29 1.521(15) . ? C12 H12a 0.79(6) . ? C12 H12b 1.04(6) . ? C12 C20 1.522(12) . ? O13 C26 1.233(8) . ? C14 N15 1.348(9) . ? C14 C16 1.360(10) . ? N15 C17 1.307(15) . ? C16 C21 1.379(19) . ? C17 H17 0.82(7) . ? C18 H18 0.65(10) . ? C18 C36 1.358(15) . ? C20 C25 1.519(13) . ? C20 C33 1.548(19) . ? C20 C35 1.504(17) . ? C21 H21 0.71(11) . ? C22 C23 1.468(9) . ? C22 C27 1.433(12) . ? C23 C25 1.518(13) . ? C23 O12 1.231(8) . ? C24 H24a 0.89(7) . ? C24 H24b 0.75(10) . ? C24 C26 1.486(14) . ? C24 C29 1.492(14) . ? H24a H24b 1.13(17) . ? C25 H25a 0.97(7) . ? C25 H25b 0.88(8) . ? C27 H27 0.83(6) . ? C29 C30 1.501(15) . ? C30 H30a 0.97(9) . ? C30 H30b 0.94(7) . ? C30 H30c 0.86(7) . ? C33 H33a 0.74(7) . ? C33 H33b 0.81(9) . ? C33 H33c 1.19(9) . ? C35 H35a 1.0(3) . ? C35 H35b 0.86(7) . ? C35 H35c 1.03(8) . ? 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 C8 N1 N5 124.4(6) . . ? C14 N1 N5 112.1(6) . . ? C14 N1 C8 123.4(7) . . ? C6 N2 N3 124.5(6) . . ? C9 N2 N3 113.0(6) . . ? C9 N2 C6 122.5(7) . . ? C18 N3 N2 101.3(8) . . ? C27 N4 C9 114.4(7) . . ? C21 N5 N1 101.9(9) . . ? C12 C6 N2 119.9(7) . . ? C22 C6 N2 116.3(6) . . ? C22 C6 C12 123.8(7) . . ? C17 C7 C8 119.6(7) . . ? C26 C7 C8 118.6(7) . . ? C26 C7 C17 121.8(8) . . ? C7 C8 N1 114.6(6) . . ? C11 C8 N1 120.3(8) . . ? C11 C8 C7 125.0(8) . . ? N4 C9 N2 122.6(7) . . ? C36 C9 N2 104.9(7) . . ? C36 C9 N4 132.5(8) . . ? H10b C10 H10a 105(6) . . ? H10c C10 H10a 119(6) . . ? H10c C10 H10b 103(5) . . ? C29 C10 H10a 107(4) . . ? C29 C10 H10b 110(4) . . ? C29 C10 H10c 112(3) . . ? H11a C11 C8 118(6) . . ? H11b C11 C8 106(6) . . ? H11b C11 H11a 104(9) . . ? C29 C11 C8 113.8(9) . . ? C29 C11 H11a 109(4) . . ? C29 C11 H11b 105(5) . . ? H12a C12 C6 115(4) . . ? H12b C12 C6 112(3) . . ? H12b C12 H12a 94(8) . . ? C20 C12 C6 113.4(8) . . ? C20 C12 H12a 109(6) . . ? C20 C12 H12b 113(4) . . ? N15 C14 N1 122.0(7) . . ? C16 C14 N1 106.5(7) . . ? C16 C14 N15 131.5(8) . . ? C17 N15 C14 114.5(8) . . ? C14 C16 Br2 127.1(8) . . ? C21 C16 Br2 127.5(7) . . ? C21 C16 C14 105.2(8) . . ? N15 C17 C7 125.8(8) . . ? H17 C17 C7 114(6) . . ? H17 C17 N15 121(6) . . ? H18 C18 N3 111(9) . . ? C36 C18 N3 114.0(8) . . ? C36 C18 H18 134(9) . . ? C25 C20 C12 108.5(8) . . ? C33 C20 C12 110.5(9) . . ? C33 C20 C25 109.5(8) . . ? C35 C20 C12 109.9(9) . . ? C35 C20 C25 108.0(8) . . ? C35 C20 C33 110.3(10) . . ? C16 C21 N5 114.3(9) . . ? H21 C21 N5 120(10) . . ? H21 C21 C16 125(10) . . ? C23 C22 C6 119.9(6) . . ? C27 C22 C6 118.1(7) . . ? C27 C22 C23 122.0(8) . . ? C25 C23 C22 116.4(8) . . ? O12 C23 C22 122.0(7) . . ? O12 C23 C25 121.6(7) . . ? H24b C24 H24a 87(11) . . ? C26 C24 H24a 106(5) . . ? C26 C24 H24b 112(8) . . ? C29 C24 H24a 121(5) . . ? C29 C24 H24b 110(6) . . ? C29 C24 C26 116.2(7) . . ? H24b H24a C24 41(5) . . ? H24a H24b C24 52(10) . . ? C23 C25 C20 113.0(7) . . ? H25a C25 C20 117(5) . . ? H25a C25 C23 102(3) . . ? H25b C25 C20 103(6) . . ? H25b C25 C23 113(7) . . ? H25b C25 H25a 110(7) . . ? O13 C26 C7 120.6(8) . . ? C24 C26 C7 115.7(8) . . ? C24 C26 O13 123.6(8) . . ? C22 C27 N4 126.0(8) . . ? H27 C27 N4 119(3) . . ? H27 C27 C22 115(3) . . ? C11 C29 C10 109.2(7) . . ? C24 C29 C10 108.6(7) . . ? C24 C29 C11 108.3(8) . . ? C30 C29 C10 109.2(9) . . ? C30 C29 C11 110.7(8) . . ? C30 C29 C24 110.7(8) . . ? H30a C30 C29 119(4) . . ? H30b C30 C29 106(5) . . ? H30b C30 H30a 91(8) . . ? H30c C30 C29 111(5) . . ? H30c C30 H30a 108(7) . . ? H30c C30 H30b 121(9) . . ? H33a C33 C20 103(7) . . ? H33b C33 C20 116(7) . . ? H33b C33 H33a 111(12) . . ? H33c C33 C20 110(3) . . ? H33c C33 H33a 109(9) . . ? H33c C33 H33b 108(10) . . ? H35a C35 C20 125(10) . . ? H35b C35 C20 108(6) . . ? H35b C35 H35a 106(11) . . ? H35c C35 C20 109(5) . . ? H35c C35 H35a 97(11) . . ? H35c C35 H35b 110(8) . . ? C9 C36 Br1 125.2(7) . . ? C18 C36 Br1 128.0(8) . . ? C18 C36 C9 106.7(8) . . ? 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 Br1 C36 C9 N2 -176.4(6) . . . . ? Br1 C36 C9 N4 4.6(8) . . . . ? Br1 C36 C18 N3 175.4(9) . . . . ? Br2 C16 C14 N1 175.4(6) . . . . ? Br2 C16 C14 N15 -5.8(8) . . . . ? Br2 C16 C21 N5 -175.6(10) . . . . ? N1 N5 C21 C16 0.5(6) . . . . ? N1 C8 C7 C17 -1.1(8) . . . . ? N1 C8 C7 C26 -180.0(5) . . . . ? N1 C8 C11 C29 -157.6(8) . . . . ? N1 C14 N15 C17 -1.4(9) . . . . ? N1 C14 C16 C21 0.2(8) . . . . ? N2 N3 C18 C36 2.4(6) . . . . ? N2 C6 C12 C20 157.8(8) . . . . ? N2 C6 C22 C23 -179.9(5) . . . . ? N2 C6 C22 C27 0.1(8) . . . . ? N2 C9 N4 C27 1.8(9) . . . . ? N2 C9 C36 C18 1.9(7) . . . . ? N3 C18 C36 C9 -2.9(10) . . . . ? N4 C9 C36 C18 -177.1(10) . . . . ? N4 C27 C22 C6 -2.0(13) . . . . ? N4 C27 C22 C23 178.1(9) . . . . ? N5 C21 C16 C14 -0.5(12) . . . . ? C6 C12 C20 C25 47.9(10) . . . . ? C6 C12 C20 C33 -72.3(11) . . . . ? C6 C12 C20 C35 165.8(9) . . . . ? C6 C22 C23 C25 -6.5(8) . . . . ? C6 C22 C23 O12 173.4(6) . . . . ? C7 C8 C11 C29 18.6(7) . . . . ? C7 C17 N15 C14 -1.4(13) . . . . ? C7 C26 C24 C29 -34.1(7) . . . . ? C8 C11 C29 C10 72.9(11) . . . . ? C8 C11 C29 C24 -45.2(11) . . . . ? C8 C11 C29 C30 -166.8(10) . . . . ? C10 C29 C24 C26 -64.3(7) . . . . ? C11 C29 C24 C26 54.2(7) . . . . ? C12 C20 C25 C23 -56.7(7) . . . . ? O13 C26 C24 C29 142.8(8) . . . . ? C20 C25 C23 C22 36.9(9) . . . . ? C20 C25 C23 O12 -143.0(7) . . . . ? loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 1 0 0 -0.26 0.35 1 0 0 -0.49 0.37 1 0 0 -0.63 0.36 1 0 0 0.27 0.41 1 0 0 0.69 0.54 1 0 0 0.7 0.35 1 0 0 -0.45 0.26 -2 0 0 99.77 15.77 -2 0 0 112.21 16.12 -2 0 0 109.46 16.04 2 0 0 126.29 15.82 2 0 0 125.8 15.94 2 0 0 117.08 15.83 2 0 0 98.09 15.86 2 0 0 99.2 15.83 2 0 0 119.48 15.94 2 0 0 113.35 15.74 -3 0 0 -3.11 1.44 -3 0 0 -1.34 1.25 -3 0 0 0.22 1.04 -3 0 0 1.27 1.55 3 0 0 0.51 1.06 3 0 0 1.67 1.4 3 0 0 0.62 0.94 3 0 0 -0.06 1.41 3 0 0 -0.94 0.97 3 0 0 0.78 1.3 3 0 0 -1.57 0.97 -4 0 0 3.43 2.76 -4 0 0 -1.49 2.21 -4 0 0 0.6 1.84 -4 0 0 -0.92 2.11 -4 0 0 0.15 2.56 -4 0 0 0.98 1.6 4 0 0 2.71 2.15 4 0 0 1.6 1.85 4 0 0 3.39 1.58 4 0 0 2.34 1.89 4 0 0 1.72 1.75 4 0 0 4.77 2.27 4 0 0 0.93 1.54 -5 0 0 -0.64 1.88 -5 0 0 1.32 2.64 -5 0 0 1.07 2.1 -5 0 0 -0.89 2.96 -5 0 0 1.38 1.91 -5 0 0 -1.43 3.1 -5 0 0 -1.54 3.36 -5 0 0 -1.95 3.24 5 0 0 2.66 1.86 5 0 0 1.03 2.38 5 0 0 -0.9 1.94 5 0 0 -0.49 1.68 5 0 0 0.28 2.22 5 0 0 -0.81 1.91 5 0 0 -1.87 1.79 -6 0 0 4.95 4.47 -6 0 0 0.49 2.83 -6 0 0 0.41 3.47 -6 0 0 4.68 3.15 -6 0 0 -4.9 2.32 6 0 0 0.13 2.6 6 0 0 5.64 3.47 6 0 0 -0.04 2.73 6 0 0 4.58 2.73 6 0 0 -0.49 2.14 -7 0 0 -1.33 4.23 7 0 0 3.15 4.48 7 1 0 -5.81 2.81 -7 -1 0 -1.31 3.89 6 1 0 -1.4 2.2 6 1 0 0.44 3.71 6 1 0 -2.19 2.14 6 1 0 -3.82 2.15 6 1 0 2.64 3.34 -6 -1 0 -0.09 2.48 -6 -1 0 1.88 2.41 -6 -1 0 0.26 3.16 -6 -1 0 0.07 3.53 -6 -1 0 1.31 4.79 5 1 0 -0.83 2.19 5 1 0 -2.48 2.1 5 1 0 2.58 2.2 5 1 0 4.56 2.74 5 1 0 1.38 2.86 5 1 0 1.29 1.91 5 1 0 3.38 2.06 -5 -1 0 2.18 2.66 -5 -1 0 2.34 2.68 -5 -1 0 -0.48 3.51 -5 -1 0 -2.02 2.91 -5 -1 0 -0.76 2.04 -5 -1 0 1.19 1.99 -5 -1 0 0.49 2.94 -5 -1 0 -0.95 2.87 4 1 0 0.35 1.87 4 1 0 -0.42 1.19 4 1 0 2.4 1.93 4 1 0 -1.07 1.76 4 1 0 0.03 1.6 4 1 0 -1.26 1.59 4 1 0 -0.55 1.27 -4 -1 0 0.99 1.69 -4 -1 0 -0.7 1.12 -4 -1 0 0.11 2.37 -4 -1 0 3.62 2.47 -4 -1 0 0.41 1.71 -4 -1 0 -0.78 1.71 3 1 0 9.52 2.65 3 1 0 10.72 2.61 3 1 0 5.29 2.41 3 1 0 10.15 2.16 3 1 0 13.49 2.71 3 1 0 6.42 2 3 1 0 7.06 2.21 -3 -1 0 9.55 2.44 -3 -1 0 6.09 2.39 -3 -1 0 8.66 2.51 -3 -1 0 7.6 2.19 2 1 0 0 0.65 2 1 0 0.07 0.63 2 1 0 0.06 0.81 2 1 0 -0.37 0.86 2 1 0 0.12 0.83 2 1 0 -0.61 0.7 2 1 0 1.77 1.11 -2 -1 0 -1.28 0.73 -2 -1 0 -0.65 0.59 -2 -1 0 0.98 0.93 1 1 0 20.79 3.75 1 1 0 26.06 3.83 1 1 0 23.11 3.51 1 1 0 27.62 4.01 1 1 0 22.2 3.85 1 1 0 23.42 3.79 1 1 0 25.9 3.85 -1 -1 0 24.03 3.53 -1 -1 0 29.1 3.9 -1 -1 0 22.99 3.77 -1 1 0 217.52 28.78 -1 1 0 211.28 28.88 1 -1 0 168.71 28.67 1 -1 0 207.99 28.67 1 -1 0 214.65 28.76 1 -1 0 230.16 28.73 -2 1 0 -0.66 1.25 -2 1 0 -1.17 0.81 -2 1 0 -0.47 1.08 -2 1 0 -0.17 1.01 2 -1 0 -0.17 0.55 2 -1 0 0.95 0.7 2 -1 0 0.45 0.78 2 -1 0 -0.75 0.63 2 -1 0 -0.16 0.88 2 -1 0 1.38 0.85 2 -1 0 -0.45 0.62 -3 1 0 28 5.22 -3 1 0 33.18 5.56 -3 1 0 20.79 5.09 -3 1 0 35.16 5.69 3 -1 0 20.71 4.72 3 -1 0 20.64 4.55 3 -1 0 30.07 4.78 3 -1 0 30.48 4.81 3 -1 0 28.23 4.97 3 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1.57 5 2 0 -2.25 2.52 5 2 0 1.46 2.78 -5 -2 0 -3 2.24 -5 -2 0 -0.29 1.88 -5 -2 0 1.53 2.33 -5 -2 0 -2.63 2.71 -5 -2 0 0.16 2.03 4 2 0 12.32 2.98 4 2 0 16.5 4 4 2 0 16.69 3.63 4 2 0 6.63 2.63 4 2 0 4.47 2.97 4 2 0 10.92 3.41 4 2 0 10.65 2.73 -4 -2 0 18.53 4.13 -4 -2 0 23.8 4.09 -4 -2 0 10.59 2.75 -4 -2 0 6.99 2.76 -4 -2 0 10.16 3.2 3 2 0 -0.16 1.43 3 2 0 -2.43 1 3 2 0 -0.06 0.88 3 2 0 0.39 1.16 3 2 0 1.05 1.12 3 2 0 2.48 1.8 3 2 0 0.39 1.48 -3 -2 0 0.59 1 -3 -2 0 -1.02 1.2 -3 -2 0 -1.01 1.28 -3 -2 0 0.18 1.28 -3 -2 0 -1.72 1.23 2 2 0 131.58 18.17 2 2 0 136.51 18.19 2 2 0 115.38 18.28 2 2 0 123.89 18.14 2 2 0 118.98 17.9 2 2 0 128.85 18.21 2 2 0 103.8 18.15 2 2 0 144.16 17.94 -2 -2 0 128.71 18.2 -2 -2 0 138.97 17.94 -2 -2 0 133.74 18.18 -2 -2 0 123.06 18.13 1 2 0 0.19 0.7 1 2 0 1.88 0.7 1 2 0 -0.22 0.57 1 2 0 -0.14 0.45 1 2 0 0.01 0.55 -1 -2 0 1.31 0.74 -1 -2 0 0.09 0.56 -1 -2 0 0.45 0.31 -1 -2 0 -0.58 0.56 0 2 0 25.38 3.64 0 2 0 26.7 3.88 0 2 0 28.66 3.76 0 2 0 26.24 3.85 0 2 0 24.11 3.73 0 -2 0 23.86 3.6 0 -2 0 23.68 3.68 0 -2 0 29.94 3.75 0 -2 0 20.73 3.63 0 -2 0 28.2 3.71 -1 2 0 -0.85 0.75 -1 2 0 0.98 0.8 -1 2 0 0.07 0.42 1 -2 0 -0.98 0.4 1 -2 0 -0.4 0.45 1 -2 0 -0.41 0.43 1 -2 0 0.6 0.64 -2 2 0 118.73 15.55 -2 2 0 110.55 15.18 -2 2 0 106.04 15.41 -2 2 0 99.86 14.91 2 -2 0 106.91 15.16 2 -2 0 100.66 15.2 2 -2 0 103.87 14.98 2 -2 0 110.28 14.77 2 -2 0 98.06 15.01 2 -2 0 105.61 14.8 -3 2 0 0.89 1.67 -3 2 0 1.68 1.85 -3 2 0 -1.15 1.63 -3 2 0 0.35 1.54 3 -2 0 0.75 1.15 3 -2 0 0.36 1.1 3 -2 0 -0.81 1.02 3 -2 0 -1.51 1.17 3 -2 0 1.06 1.47 3 -2 0 -0.68 0.65 3 -2 0 1.95 1.53 -4 2 0 13.1 4.02 -4 2 0 14.07 4.34 -4 2 0 14.09 3.66 -4 2 0 9.04 3.76 -4 2 0 18.84 3.87 4 -2 0 7.35 3.23 4 -2 0 10.57 3.61 4 -2 0 13.62 3.21 4 -2 0 9.89 3.03 4 -2 0 11.01 3.15 4 -2 0 13.91 2.85 4 -2 0 20.59 3.76 -5 2 0 -2.42 3.08 -5 2 0 -1.23 2.03 -5 2 0 -0.11 3.03 -5 2 0 2.43 3.45 5 -2 0 0.7 2.6 5 -2 0 4.49 2.91 5 -2 0 -2.29 2.24 5 -2 0 -2.29 1.53 5 -2 0 -0.05 1.97 -6 2 0 -0.37 3.86 -6 2 0 0.5 3.22 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-0.85 1.05 2 3 0 -0.29 0.97 2 3 0 -2.7 0.67 2 3 0 -0.75 0.97 -2 -3 0 -0.3 0.98 -2 -3 0 1.26 1.15 -2 -3 0 0.41 0.61 -2 -3 0 0.69 0.99 1 3 0 1.29 0.78 1 3 0 2.49 1.15 1 3 0 0.46 0.84 1 3 0 -0.11 0.79 -1 -3 0 1.26 0.81 -1 -3 0 0.37 0.83 -1 -3 0 0.33 0.7 -1 -3 0 0.94 0.38 0 3 0 0.07 0.57 0 3 0 -0.52 0.53 0 3 0 0.37 0.63 0 3 0 -0.71 0.51 0 3 0 -0.94 0.6 0 -3 0 -0.13 0.35 0 -3 0 -0.48 0.42 0 -3 0 0.03 0.59 0 -3 0 -0.38 0.53 0 -3 0 -0.11 0.44 -1 3 0 346.8 49.27 -1 3 0 376.56 49.72 -1 3 0 370.46 49.73 -1 3 0 378.69 49.49 1 -3 0 357.01 49.44 1 -3 0 331.37 49.56 1 -3 0 343.52 49.24 1 -3 0 367.42 49.47 1 -3 0 361.6 49.54 -2 3 0 0.28 1.27 -2 3 0 0.16 0.94 -2 3 0 -0.02 1.35 -2 3 0 -0.15 0.62 2 -3 0 -0.35 0.88 2 -3 0 0.58 0.85 2 -3 0 -0.23 0.39 2 -3 0 -0.74 0.95 2 -3 0 -1.21 0.54 -3 3 0 96.48 13.76 -3 3 0 99.42 14.67 -3 3 0 86.81 15.05 -3 3 0 118.42 15.58 3 -3 0 92.52 13.9 3 -3 0 83.44 13.46 3 -3 0 102.35 13.62 3 -3 0 96.77 14.04 3 -3 0 112.59 15.05 -4 3 0 0.09 2.28 -4 3 0 0.63 2.82 -4 3 0 -0.66 2.29 4 -3 0 0.29 1.37 4 -3 0 -0.01 1.41 4 -3 0 -0.74 0.85 4 -3 0 2.48 2.27 4 -3 0 -3.14 1.36 -5 3 0 1.75 3.31 -5 3 0 3.17 2.77 -5 3 0 9.91 5.25 -5 3 0 -1.12 3.11 5 -3 0 0.32 2.33 5 -3 0 -1.08 1.95 5 -3 0 -1.26 2.21 5 -3 0 2.02 1.98 -6 3 0 -4.65 2.64 -6 3 0 -3.59 3.58 -6 3 0 2.88 4.35 6 -3 0 3.62 2.97 6 -3 0 5.32 3.46 6 -3 0 2.55 2.68 6 -3 0 -2.2 3.22 -7 3 0 0.68 3.45 -7 3 0 6.08 5.38 -7 3 0 3.21 3.55 7 -3 0 2.68 3.71 7 -3 0 -2.28 3.15 7 -3 0 -0.97 3.07 7 4 0 3.95 3.86 7 4 0 -0.66 4.71 7 4 0 -2.32 4.08 -7 -4 0 -5.05 6.43 -7 -4 0 1.01 3.11 -7 -4 0 -0.97 4.62 6 4 0 6.81 3.37 6 4 0 -6.44 3.11 6 4 0 -1.25 3.14 6 4 0 -1.6 3.29 -6 -4 0 -0.27 3.04 -6 -4 0 -1.93 3.25 -6 -4 0 -2.54 5.3 5 4 0 0.39 2.64 5 4 0 0.9 2.14 5 4 0 2.75 3.05 5 4 0 -1.74 3.11 5 4 0 -0.43 2.64 -5 -4 0 -1.25 2.17 -5 -4 0 0.76 2.79 -5 -4 0 -0.45 2.16 4 4 0 7.64 2.87 4 4 0 7.78 3.41 4 4 0 1.8 2.91 4 4 0 8.25 3.03 -4 -4 0 8.21 2.85 -4 -4 0 13.79 3.6 -4 -4 0 13.52 3.3 3 4 0 -3.12 1.57 3 4 0 -2.95 1.16 3 4 0 -1.05 1.4 3 4 0 1.63 1.53 3 4 0 -1.81 1.34 -3 -4 0 -0.72 0.84 -3 -4 0 0.54 1.59 -3 -4 0 0.94 1.64 -3 -4 0 -1.83 1.43 2 4 0 13.41 2.92 2 4 0 9.19 2.54 2 4 0 8.07 2.79 2 4 0 10.77 1.95 2 4 0 14.81 3.02 2 4 0 15.45 3.35 -2 -4 0 18.48 3.38 -2 -4 0 10.86 1.97 -2 -4 0 8.32 2.4 -2 -4 0 14.62 2.91 1 4 0 -0.55 1.13 1 4 0 -0.86 0.98 1 4 0 1.1 0.89 1 4 0 -0.66 0.91 -1 -4 0 -1 0.76 -1 -4 0 -0.05 0.84 -1 -4 0 -0.09 0.34 -1 -4 0 1.22 0.96 0 4 0 15.49 2.56 0 4 0 15.25 2.73 0 4 0 13.8 2.64 0 4 0 12.63 2.57 0 4 0 12.07 2.37 0 -4 0 11.14 2.45 0 -4 0 10.25 2.35 0 -4 0 18.22 2.42 0 -4 0 14.24 2.58 -1 4 0 -0.49 0.94 -1 4 0 -0.51 0.68 -1 4 0 -0.54 0.97 -1 4 0 0.22 0.79 1 -4 0 -0.52 0.9 1 -4 0 -0.59 0.38 1 -4 0 -0.03 0.72 1 -4 0 -0.28 0.57 1 -4 0 -0.56 0.77 -2 4 0 20.29 3.95 -2 4 0 17.04 3.86 -2 4 0 13.9 2.45 -2 4 0 18.83 3.33 2 -4 0 14.33 2.47 2 -4 0 19.64 3.37 2 -4 0 18.21 3.26 2 -4 0 13.3 3.35 2 -4 0 19.08 3.62 -3 4 0 -1 1.02 -3 4 0 0.68 1.65 -3 4 0 -0.12 1.5 -3 4 0 -0.91 1.99 3 -4 0 -0.26 1.35 3 -4 0 0.35 0.64 3 -4 0 0.78 1.13 3 -4 0 -1.12 1.11 3 -4 0 0.05 1.45 -4 4 0 2.04 2.76 -4 4 0 3.76 2.3 -4 4 0 -0.19 2.56 4 -4 0 0.05 1.51 4 -4 0 3.92 2.48 4 -4 0 0.76 2 4 -4 0 -0.42 1.77 -5 4 0 -0.57 2.47 -5 4 0 3.95 3.3 -5 4 0 1.63 3.19 5 -4 0 -2.35 1.43 5 -4 0 -1.65 2.31 5 -4 0 4.12 3.01 5 -4 0 -2.15 2.1 -6 4 0 -2.35 3.58 -6 4 0 3.14 3.46 -6 4 0 -0.47 3.77 6 -4 0 -1.49 2.44 6 -4 0 -0.62 2.87 6 -4 0 -0.78 3.03 -7 4 0 -0.34 6.03 -7 4 0 -1.23 4.4 -7 4 0 -2.9 3.01 7 -4 0 2.2 4.39 7 -4 0 1.2 3.22 7 -4 0 -1.98 3.65 7 5 0 -3.84 2.91 7 5 0 7.76 5.14 7 5 0 -2.91 4.41 -7 -5 0 8.58 4.07 -7 -5 0 -4.72 4.88 -7 -5 0 2.23 6.73 6 5 0 1.24 3.01 6 5 0 -0.53 3.34 6 5 0 0.63 3.26 6 5 0 -0.14 3.4 -6 -5 0 0.52 3.01 -6 -5 0 0.22 3.48 5 5 0 3.2 2.74 5 5 0 5.59 2.8 5 5 0 -2.88 2.57 5 5 0 0.1 2.63 -5 -5 0 0.33 2.45 -5 -5 0 2.64 2.67 -5 -5 0 2 2.84 4 5 0 2.43 1.97 4 5 0 2.31 2.22 4 5 0 0.67 2.47 4 5 0 -0.51 2.1 -4 -5 0 -2.44 1.75 -4 -5 0 -0.83 1.99 -4 -5 0 -4.82 1.71 3 5 0 8.37 2.97 3 5 0 10.22 3.08 3 5 0 14.85 3.52 3 5 0 12.75 3.33 3 5 0 8.24 3.19 -3 -5 0 11.61 3.19 -3 -5 0 10.96 2.87 -3 -5 0 6.79 2.8 2 5 0 0.26 1.39 2 5 0 -1.18 1.27 2 5 0 -0.12 1.75 2 5 0 -1.1 1.31 -2 -5 0 -0.05 0.53 -2 -5 0 1.75 1.43 -2 -5 0 -2.46 1 -2 -5 0 -0.19 1.14 1 5 0 83.48 12.44 1 5 0 67.02 11.17 1 5 0 89.19 11.73 1 5 0 74.79 11.61 1 5 0 94.5 12.49 -1 -5 0 84.21 11.51 -1 -5 0 82.47 11.61 -1 -5 0 83.56 11.17 -1 -5 0 80.04 11.64 0 5 0 -0.23 1.24 0 5 0 0.33 0.86 0 5 0 0.71 0.97 0 5 0 1.21 1.17 0 5 0 0.22 0.86 0 -5 0 0.42 0.61 0 -5 0 1.32 0.96 0 -5 0 0.75 0.83 0 -5 0 1.05 0.97 -1 5 0 115.24 16.09 -1 5 0 104.7 16.2 -1 5 0 134.42 16.63 -1 5 0 110.54 16.46 1 -5 0 115.89 16.33 1 -5 0 117.03 16.24 1 -5 0 122.06 16.37 1 -5 0 109.03 15.91 1 -5 0 105.82 16.11 -2 5 0 1.14 0.88 -2 5 0 -0.72 1.32 -2 5 0 2.86 2.01 -2 5 0 -0.01 1.31 2 -5 0 0.84 0.57 2 -5 0 0.89 1.23 2 -5 0 -1.53 0.94 2 -5 0 0.89 1.44 2 -5 0 -0.58 1.08 -3 5 0 2 1.84 -3 5 0 3.03 2.51 -3 5 0 1.03 2.41 3 -5 0 4.91 1.93 3 -5 0 -0.67 1.48 3 -5 0 0.24 1.55 3 -5 0 1.39 1.87 -4 5 0 -2.33 1.59 -4 5 0 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4.65 -1 -1 25 0.07 3.34 1 1 -25 4.46 4.27 -2 -1 25 2.37 4.9 -2 -1 25 0.55 4.23 2 1 -25 5.3 4.86 2 0 25 0.41 5.97 2 0 25 -8.78 2.85 -2 0 -25 2 3.26 -2 0 -25 -1.28 3.81 1 0 25 1.92 3.77 1 0 25 0.22 5.7 -1 0 -25 0.16 3.02 -1 0 -25 -1.17 3.97 0 0 25 -1.53 3.58 0 0 25 -4.91 3.83 0 0 -25 3.87 4.79 0 0 -25 -1.25 2.68 -1 0 25 -4.84 3.53 -1 0 25 7.44 5.57 1 0 -25 7.14 3.4 1 0 -25 4.09 4.3 -2 0 25 -3.07 4.53 2 0 -25 -3.22 4.05 2 1 25 -0.8 5.78 2 1 25 -0.25 3.64 -2 -1 -25 -4.64 3.69 -2 -1 -25 2.82 3.65 1 1 25 3.21 5.35 1 1 25 6.43 4.34 -1 -1 -25 -0.74 2.61 -1 -1 -25 2.1 4.49 0 1 25 6.5 4.52 0 1 25 -1.72 4.08 0 -1 -25 0.89 4.13 0 -1 -25 1.23 2.69 -1 1 25 3.76 4.56 1 -1 -25 5.54 4.72 1 -1 -25 0.89 2.86 -2 1 25 0.28 4.57 2 -1 -25 3.71 4.58 2 -1 -25 -0.86 4.38 2 2 25 -1.38 5.91 2 2 25 0.66 3.8 -2 -2 -25 3.06 3.62 1 2 25 0.93 4.16 1 2 25 -3.61 4.67 -1 -2 -25 1.71 4.95 -1 -2 -25 0.44 2.6 0 2 25 3.65 4.2 0 2 25 -0.64 4.74 0 -2 -25 -1.74 4.32 0 -2 -25 2.61 3.1 -1 2 25 1.53 4.55 1 -2 -25 -0.93 4.35 1 -2 -25 5.13 3.75 2 -2 -25 0.96 3.62 2 -2 -25 -2.64 4.38 2 3 25 0.67 4.05 2 3 25 -8.23 5.56 1 3 25 17.45 5.67 1 3 25 15.2 7.23 -1 -3 -25 1.3 2.81 0 3 25 -7.56 4.86 0 -3 -25 1.18 3.15 0 -3 -25 4.01 5.23 -1 3 25 8.38 5.57 1 -3 -25 4.51 5.31 1 -3 -25 -2.38 2.75 2 -3 -25 -4.02 4.65 2 -3 -25 -1.27 3.62 1 4 25 -5.04 5.94 0 4 25 0.14 5.98 0 -4 -25 -3.54 2.67 1 -4 -25 -3.36 5.24 1 -4 -25 -5.05 2.89 0 -3 26 2.55 5.09 -1 2 -26 1.79 2.97 0 -2 26 6.54 5.41 0 -2 26 -3.25 3.51 0 2 -26 -2.65 5.07 -1 -2 26 -3.08 4.09 1 -1 26 -5.11 4.67 1 -1 26 -1.14 3.84 -1 1 -26 1.02 4.24 -1 1 -26 2.15 3.08 0 -1 26 1.35 3.78 0 -1 26 6.06 4.93 0 1 -26 1.5 3.06 0 1 -26 -6.33 3.59 -1 -1 26 -3.85 3.9 -1 -1 26 -3.36 4.63 1 0 26 -1.38 5.99 1 0 26 -1.38 3.67 -1 0 -26 3.4 5.19 -1 0 -26 -0.92 2.8 0 0 26 3.6 4.24 0 0 26 3.02 5.14 0 0 -26 0.12 2.58 0 0 -26 0.16 4.9 -1 0 26 1.44 5.03 -1 0 26 2.77 4.06 1 0 -26 -6.46 4.05 1 1 26 -1.86 4.87 1 1 26 1.69 4.28 -1 -1 -26 -1.74 4.81 -1 -1 -26 -1.82 2.95 0 1 26 -2.27 4.52 0 1 26 -1.4 5.18 0 -1 -26 -2.94 4.32 0 -1 -26 2 2.84 1 -1 -26 1.83 4.38 1 -1 -26 -0.67 2.96 1 2 26 6.28 5.13 1 2 26 0.32 5.6 -1 -2 -26 -1.67 4.95 0 2 26 -2.46 4.35 0 2 26 -3.32 6.38 0 -2 -26 -6.89 4.41 0 -2 -26 0.98 2.96 1 -2 -26 -0.26 3.68 1 -2 -26 1.4 4.35 0 -3 -26 4.15 4.96 0 -3 -26 3.69 4.12 1 -3 -26 -0.03 3.39 _iucr_refine_fcf_details ; data_sdc8 _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 5.872(4) _cell_length_b 10.870(8) _cell_length_c 19.523(15) _cell_angle_alpha 90.013(10) _cell_angle_beta 90.009(11) _cell_angle_gamma 93.838(11) _cell_volume 1243.3(16) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -7 -6 1 0.162 -38.888 77.865 24.308 o -7 -6 2 1.145 -31.054 78.095 24.165 o -7 -6 3 1.287 -39.405 101.418 14.329 o -7 -6 4 0.054 37.565 129.614 8.772 o -7 -5 1 2.015 3.214 56.695 45.850 o -7 -5 2 0.848 -32.107 57.852 44.036 o -7 -5 3 0.637 8.490 61.431 39.054 o -7 -5 4 0.869 -53.232 62.925 37.221 o -7 -5 5 16.949 -16.552 70.270 29.846 o -7 -5 6 6.136 -50.066 55.659 47.573 o -7 -5 7 0.025 0.072 93.944 16.699 o -7 -4 1 2.577 -9.172 54.964 48.784 o -7 -4 2 3.303 -89.668 61.697 38.718 o -7 -4 3 0.391 -9.994 61.705 38.708 o -7 -4 4 5.541 15.721 62.071 38.251 o -7 -4 5 4.325 -7.068 58.078 43.693 o -7 -4 6 3.856 3.153 60.366 40.444 o -7 -4 7 2.438 13.398 57.920 43.931 o -7 -4 8 0.090 80.111 76.394 25.250 o -7 -4 9 0.013 -63.621 134.364 8.163 o -7 -3 1 15.979 3.253 51.204 56.207 o -7 -3 2 4.538 53.458 64.466 35.458 o -7 -3 3 1.246 -50.526 58.997 42.343 o -7 -3 4 4.623 -100.727 50.871 56.949 o -7 -3 5 12.516 13.514 60.469 40.304 o -7 -3 6 0.518 137.503 88.118 18.974 o -7 -3 7 6.880 51.454 90.196 18.114 o -7 -3 8 0.997 114.720 84.175 20.795 o -7 -3 9 4.660 -46.018 81.840 22.004 o -7 -3 10 2.559 -12.545 95.603 16.125 o -7 -2 1 17.515 124.503 99.380 14.917 o -7 -2 2 23.884 -54.344 63.444 36.612 o -7 -2 3 2.187 79.287 118.613 10.475 o -7 -2 4 2.709 65.873 87.192 19.384 o -7 -2 5 3.296 47.760 78.165 24.120 o -7 -2 6 0.853 36.743 87.700 19.161 o -7 -2 7 0.559 37.103 83.063 21.360 o -7 -2 8 2.790 -58.903 81.566 22.152 o -7 -2 9 2.086 105.999 90.760 17.888 o -7 -2 10 7.451 -0.189 80.305 22.853 o -7 -2 11 0.334 9.911 120.262 10.190 o -7 -1 5 0.032 -2.820 106.180 13.072 o -7 -1 6 1.068 -35.483 87.010 19.467 o -7 -1 7 0.244 58.626 80.062 22.991 o -7 -1 8 0.332 132.150 99.275 14.950 o -7 -1 9 2.645 -40.823 83.156 21.313 o -7 -1 10 2.254 -16.185 89.045 18.587 o -7 -1 11 12.504 114.202 91.659 17.537 o -7 -1 12 0.070 32.612 187.484 4.193 o -7 0 4 0.002 -30.458 200.006 3.684 o -7 0 5 0.109 -79.857 126.924 9.148 o -7 0 6 1.429 27.140 85.736 20.049 o -7 0 7 0.688 -47.344 72.260 28.225 o -7 0 8 0.035 -59.206 67.011 32.821 o -7 0 9 0.825 13.935 78.542 23.891 o -7 0 10 1.913 -78.257 78.397 23.979 o -7 0 11 11.207 -36.056 81.914 21.964 o -7 0 12 1.427 126.556 157.461 5.944 o -7 1 1 2.681 -28.133 46.636 67.762 o -7 1 2 9.375 5.900 59.844 41.152 o -7 1 3 0.140 -3.357 69.854 30.203 o -7 1 4 6.599 56.190 85.507 20.155 o -7 1 5 2.721 -140.029 90.717 17.909 o -7 1 6 0.564 17.639 74.946 26.238 o -7 1 7 4.820 -10.903 69.531 30.485 o -7 1 8 0.004 71.686 78.502 23.912 o -7 1 9 1.166 -30.600 78.494 23.920 o -7 1 10 0.046 -91.086 75.816 25.640 o -7 1 11 0.531 -70.514 86.433 19.728 o -7 1 12 0.647 38.301 178.008 4.651 o -7 2 1 0.044 32.107 49.001 61.377 o -7 2 2 4.716 -18.966 50.817 57.071 o -7 2 3 0.354 -37.822 56.783 45.708 o -7 2 4 19.154 31.013 62.468 37.761 o -7 2 5 5.110 34.295 68.497 31.410 o -7 2 6 5.281 0.266 57.298 44.890 o -7 2 7 1.662 -13.002 67.901 31.965 o -7 2 8 2.061 -60.262 73.180 27.520 o -7 2 9 3.544 -28.801 79.525 23.304 o -7 2 10 0.737 -19.449 81.122 22.395 o -7 2 11 3.274 93.470 87.985 19.034 o -7 2 12 0.219 -12.794 141.878 7.322 o -7 3 1 18.109 55.428 49.299 60.609 o -7 3 2 13.462 -7.276 47.714 64.732 o -7 3 3 10.374 8.324 59.626 41.453 o -7 3 4 18.984 -8.712 62.017 38.316 o -7 3 5 0.030 -84.097 63.775 36.235 o -7 3 6 0.520 2.986 78.722 23.782 o -7 3 7 0.648 -34.455 65.224 34.643 o -7 3 8 5.636 -58.946 72.546 28.003 o -7 3 9 0.504 36.304 69.168 30.803 o -7 3 10 0.001 -33.398 99.207 14.974 o -7 3 11 2.730 -10.233 103.755 13.690 o -7 3 12 0.547 -382.075 135.029 8.083 o -7 4 1 2.608 93.037 113.328 11.474 o -7 4 2 0.001 57.318 56.871 45.560 o -7 4 3 0.026 58.466 59.628 41.446 o -7 4 4 5.767 10.709 60.002 40.935 o -7 4 5 0.362 42.298 62.187 38.107 o -7 4 6 3.927 -97.180 68.121 31.760 o -7 4 7 6.191 -75.879 70.337 29.790 o -7 4 8 0.360 27.446 81.461 22.209 o -7 4 9 1.296 -71.705 69.605 30.420 o -7 4 10 0.224 -24.742 72.349 28.156 o -7 4 11 1.241 -13.915 101.393 14.336 o -7 5 1 12.568 33.543 57.705 44.254 o -7 5 2 0.986 -47.744 57.622 44.387 o -7 5 3 11.046 16.370 60.494 40.270 o -7 5 4 0.185 -77.012 55.649 47.590 o -7 5 5 0.744 21.291 65.290 34.573 o -7 5 6 2.887 74.372 82.182 21.819 o -7 5 7 1.321 -91.749 70.497 29.655 o -7 5 8 3.206 171.552 87.995 19.022 o -7 5 9 0.623 -30.214 98.182 15.289 o -7 5 10 1.193 0.000 128.938 8.865 o -7 6 1 1.290 -49.028 57.243 44.977 o -7 6 2 0.893 -58.020 54.171 50.223 o -7 6 3 0.822 19.735 61.383 39.114 o -7 6 4 0.071 -70.704 75.298 25.994 o -7 6 5 5.786 33.797 81.684 22.087 o -7 6 6 0.014 47.605 79.854 23.111 o -7 6 7 3.887 40.314 94.533 16.491 o -7 6 8 0.110 -95.434 138.075 7.730 o -7 6 9 0.027 94.081 147.889 6.738 o -7 7 1 5.626 -11.063 64.340 35.602 o -7 7 2 0.003 -27.363 62.531 37.692 o -7 7 3 1.701 15.758 66.653 33.173 o -7 7 4 0.489 34.419 67.359 32.480 o -7 7 5 0.001 -37.688 91.693 17.529 o -7 7 6 5.135 -86.635 158.380 5.875 o -6 -8 1 4.937 54.075 57.827 44.066 o -6 -8 2 4.217 -1.741 68.181 31.703 o -6 -8 3 3.537 66.070 60.483 40.279 o -6 -8 4 3.433 -16.300 52.840 52.785 o -6 -8 5 0.605 9.912 61.830 38.551 o -6 -8 6 7.414 12.627 70.210 29.897 o -6 -7 1 1.920 23.374 56.686 45.864 o -6 -7 2 4.112 1.513 53.079 52.310 o -6 -7 3 6.250 -96.710 47.633 64.954 o -6 -7 4 4.278 39.742 51.615 55.313 o -6 -7 5 15.969 -55.873 51.617 55.314 o -6 -7 6 4.741 -12.305 58.926 42.444 o -6 -7 7 3.410 -11.672 60.005 40.931 o -6 -7 8 0.084 -49.022 72.785 27.820 o -6 -7 9 0.190 1.128 78.057 24.189 o -6 -6 1 2.219 7.813 44.728 73.666 o -6 -6 2 12.952 35.767 49.442 60.276 o -6 -6 3 0.052 -43.616 57.486 44.597 o -6 -6 4 10.068 -14.097 47.356 65.717 o -6 -6 5 2.691 9.497 51.048 56.556 o -6 -6 6 0.034 128.337 62.891 37.239 o -6 -6 7 1.503 -6.671 58.154 43.579 o -6 -6 8 0.205 -13.900 69.778 30.269 o -6 -6 9 0.183 -25.083 57.466 44.629 o -6 -6 10 8.821 12.157 66.222 33.606 o -6 -6 11 3.550 -34.941 67.826 32.036 o -6 -6 12 0.032 -24.198 110.418 12.088 o -6 -5 1 3.227 -10.657 42.972 79.811 o -6 -5 2 2.747 -46.353 39.217 95.825 o -6 -5 3 2.763 14.567 43.019 79.634 o -6 -5 4 1.320 -58.252 52.246 53.992 o -6 -5 5 13.596 -45.063 55.495 47.854 o -6 -5 6 30.505 -17.773 53.391 51.692 o -6 -5 7 0.996 -64.204 46.000 69.650 o -6 -5 8 0.064 -18.936 52.323 53.833 o -6 -5 9 0.750 75.152 66.109 33.715 o -6 -5 10 2.955 -46.252 64.254 35.698 o -6 -5 11 0.252 -27.891 65.729 34.113 o -6 -5 12 1.001 -65.562 59.579 41.519 o -6 -5 13 0.017 -18.418 76.495 25.187 o -6 -4 1 0.015 -34.405 37.680 103.801 o -6 -4 2 0.055 -0.889 41.058 87.425 o -6 -4 3 18.242 -8.301 41.029 87.541 o -6 -4 4 3.240 12.448 43.382 78.308 o -6 -4 5 5.895 -37.017 49.288 60.666 o -6 -4 6 1.157 -8.692 62.102 38.214 o -6 -4 7 14.866 13.730 52.118 54.253 o -6 -4 8 0.349 -23.086 50.879 56.932 o -6 -4 9 1.281 -3.585 58.674 42.810 o -6 -4 10 1.194 -4.008 63.163 36.941 o -6 -4 11 0.319 -34.213 65.621 34.226 o -6 -4 12 1.218 -6.693 71.263 29.020 o -6 -4 13 28.203 106.831 74.996 26.186 o -6 -4 14 3.160 -22.466 67.664 32.190 o -6 -3 1 31.724 49.261 51.802 54.885 o -6 -3 2 33.111 -17.757 37.534 104.564 o -6 -3 3 7.745 0.301 36.207 112.419 o -6 -3 4 3.006 -7.635 45.066 72.568 o -6 -3 5 0.758 61.707 52.054 54.380 o -6 -3 6 1.431 34.573 50.059 58.809 o -6 -3 7 2.066 23.016 45.151 72.291 o -6 -3 8 16.184 -5.571 47.065 66.528 o -6 -3 9 1.016 -48.254 55.959 47.066 o -6 -3 10 4.559 -13.316 59.721 41.322 o -6 -3 11 9.239 36.665 81.514 22.179 o -6 -3 12 6.348 -15.688 82.422 21.694 o -6 -3 13 8.566 -27.112 90.472 18.005 o -6 -3 14 0.257 -39.656 81.859 21.994 o -6 -3 15 1.364 1.474 139.507 7.573 o -6 -2 1 45.733 -8.651 33.938 127.826 o -6 -2 2 1.165 -45.819 36.569 110.210 o -6 -2 3 20.028 -15.789 34.481 123.935 o -6 -2 4 22.180 -1.997 45.355 71.637 o -6 -2 5 11.504 -49.163 40.075 91.762 o -6 -2 6 5.111 16.837 44.324 75.011 o -6 -2 7 12.486 -107.481 38.554 99.145 o -6 -2 8 0.412 -13.151 50.416 57.982 o -6 -2 9 0.270 -54.726 96.765 15.740 o -6 -2 10 7.768 -1.082 78.606 23.852 o -6 -2 11 8.796 -21.430 67.498 32.349 o -6 -2 12 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7 0 9 0.902 -17.953 55.198 48.372 o 7 0 10 2.681 50.388 66.516 33.307 o 7 0 11 12.988 26.085 60.640 40.074 o 7 0 12 1.010 -79.925 74.218 26.756 o 7 0 13 5.047 285.626 164.810 5.423 o 7 1 0 8.186 -132.751 77.087 24.801 o 7 1 1 7.715 75.681 64.852 35.032 o 7 1 2 1.948 28.425 54.161 50.239 o 7 1 3 11.257 -67.061 43.678 77.250 o 7 1 4 2.498 -62.103 50.116 58.678 o 7 1 5 0.030 -11.636 44.377 74.839 o 7 1 6 0.486 -78.386 54.056 50.438 o 7 1 7 0.241 2.669 63.969 36.016 o 7 1 8 0.005 80.071 58.360 43.260 o 7 1 9 2.793 13.482 60.551 40.197 o 7 1 10 1.703 -34.411 57.209 45.030 o 7 1 11 13.712 -5.436 59.339 41.854 o 7 1 12 0.519 -4.377 91.464 17.617 o 7 2 0 0.198 34.740 77.910 24.279 o 7 2 1 27.733 -18.843 60.338 40.477 o 7 2 2 18.997 69.708 52.094 54.275 o 7 2 3 2.036 -46.660 54.545 49.536 o 7 2 4 1.026 -14.619 52.031 54.439 o 7 2 5 2.826 17.001 55.550 47.760 o 7 2 6 0.752 -12.456 52.849 52.768 o 7 2 7 0.402 -85.468 64.386 35.551 o 7 2 8 2.922 -61.367 70.448 29.696 o 7 2 9 0.839 -42.403 57.069 45.252 o 7 2 10 9.517 94.397 60.972 39.624 o 7 2 11 2.510 34.570 83.283 21.248 o 7 2 12 0.830 -341.803 111.001 11.961 o 7 3 0 42.634 -47.718 55.380 48.038 o 7 3 1 15.463 -13.790 52.185 54.115 o 7 3 2 5.834 -3.030 48.362 63.011 o 7 3 3 2.678 39.408 49.911 59.156 o 7 3 4 7.009 21.104 56.279 46.529 o 7 3 5 12.707 -25.551 54.906 48.886 o 7 3 6 1.073 9.289 56.959 45.427 o 7 3 7 5.329 36.270 61.424 39.059 o 7 3 8 1.015 -57.831 63.510 36.539 o 7 3 9 2.617 -96.150 69.702 30.335 o 7 3 10 2.292 -135.610 84.437 20.672 o 7 4 0 0.001 -8.545 57.475 44.614 o 7 4 1 5.083 -25.322 53.667 51.171 o 7 4 2 2.983 1.495 60.399 40.400 o 7 4 3 0.131 -26.716 52.583 53.303 o 7 4 4 9.204 77.995 60.098 40.791 o 7 4 5 4.614 36.388 60.467 40.306 o 7 4 6 1.528 103.817 62.365 37.876 o 7 4 7 1.717 108.864 67.101 32.719 o 7 4 8 0.004 37.069 98.768 15.108 o 7 4 9 0.498 120.737 105.721 13.184 o 7 5 0 2.964 24.870 75.774 25.668 o 7 5 1 1.346 -29.567 58.673 42.811 o 7 5 2 2.552 136.924 63.052 37.045 o 7 5 3 1.009 -37.882 55.108 48.529 o 7 5 4 0.583 -89.034 53.989 50.562 o 7 5 5 14.984 116.559 88.811 18.678 o 7 5 6 4.769 -37.066 77.439 24.576 o 7 5 7 0.084 -73.393 164.133 5.471 o 7 5 8 5.614 -54.486 158.042 5.901 o 7 6 0 0.071 -63.079 94.974 16.339 o 7 6 1 0.112 20.999 69.473 30.535 o 7 6 2 1.513 -78.068 70.767 29.429 o 7 6 3 0.912 47.052 119.638 10.296 o 7 6 4 0.011 149.581 172.255 4.966 o ; _iucr_refine_instructions_details ; TITL sdc8 in P-1 CELL 0.71073 5.8718 10.8702 19.5227 90.0128 90.0091 93.8381 ZERR 4 0.0044 0.0082 0.0147 0.0098 0.0112 0.0107 LATT 1 SFAC C H Br N O UNIT 48 48 4 12 4 L.S. 4 PLAN 1 TEMP 23 CONF MORE -1 fmap 2 acta BOND $H LIST -6 WGHT 0.035958 0 FVAR 0.171899 REM REM REM Br1 3 0.15789 0.84031 1.05527 11.00000 0.17262 0.07162 0.05348 = -0.01637 -0.01039 -0.03098 Br2 3 0.65805 1.34028 0.44472 11.00000 0.17182 0.07417 0.05420 = 0.01200 0.00773 -0.03137 N1 4 0.44378 1.12109 0.60033 11.00000 0.05706 0.04412 0.04006 = 0.00356 -0.00065 -0.00116 N2 4 -0.05804 0.62092 0.89934 11.00000 0.06334 0.04213 0.03640 = -0.00372 0.00089 0.00342 N3 4 -0.22439 0.70315 0.89327 11.00000 0.08266 0.05629 0.04587 = -0.00526 -0.00004 0.01001 N4 4 0.26444 0.57755 0.96949 11.00000 0.08358 0.05837 0.04715 = -0.00223 -0.00956 -0.00948 N5 4 0.27776 1.20450 0.60594 11.00000 0.07413 0.05100 0.05257 = 0.00305 -0.00303 0.01387 C6 1 -0.03257 0.52557 0.85631 11.00000 0.05165 0.04211 0.04255 = 0.00280 0.00348 0.00101 C7 1 0.64272 0.95429 0.62934 11.00000 0.05228 0.04285 0.04226 = -0.00471 0.00567 0.00673 C8 1 0.46638 1.02428 0.64408 11.00000 0.04200 0.04750 0.03588 = 0.00394 0.00275 -0.00274 C9 1 0.09087 0.64833 0.95363 11.00000 0.07513 0.04510 0.03873 = 0.00753 -0.00303 -0.00963 C10 1 0.60554 1.00891 0.79725 11.00000 0.07214 0.05268 0.05100 = -0.00670 -0.00747 0.01342 H10a 2 0.71509 1.04410 0.76026 11.00000 0.10234 0.08552 0.05043 = -0.07660 0.03748 -0.02657 H10b 2 0.54498 1.07948 0.81855 11.00000 0.06813 -0.01660 0.10812 = -0.03995 -0.00786 -0.01571 H10c 2 0.67482 0.95991 0.84031 11.00000 0.19199 0.07999 0.05752 = 0.02533 -0.09710 -0.04689 C11 1 0.31514 1.00683 0.70362 11.00000 0.03959 0.07251 0.07079 = 0.01117 0.01365 0.00926 H11a 2 0.25835 1.07178 0.72116 11.00000 0.08560 0.21915 -0.02841 = 0.09022 0.03514 0.13155 H11b 2 0.19866 0.96345 0.68941 11.00000 0.01206 0.13843 -0.00787 = 0.07404 0.03369 0.08607 C12 1 -0.18695 0.50663 0.79642 11.00000 0.04266 0.06002 0.07017 = -0.01668 -0.00678 0.01351 H12a 2 -0.31034 0.47782 0.80532 11.00000 0.02168 0.14126 -0.04913 = -0.03860 -0.03367 0.01680 H12b 2 -0.24405 0.58916 0.77903 11.00000 0.23523 0.07415 -0.03315 = -0.03996 -0.06380 0.03942 O13 5 0.85169 0.78707 0.66625 11.00000 0.09293 0.06660 0.09135 = 0.00485 0.00883 0.02438 C14 1 0.59039 1.14845 0.54633 11.00000 0.06665 0.04674 0.04058 = -0.00107 -0.00361 -0.00450 N15 4 0.76308 1.07756 0.53084 11.00000 0.07534 0.06043 0.04970 = -0.00264 0.00445 -0.00493 C16 1 0.51852 1.25185 0.51626 11.00000 0.11034 0.05087 0.03486 = -0.00496 0.01039 -0.00837 C17 1 0.78175 0.98365 0.57177 11.00000 0.06000 0.06662 0.06783 = -0.02468 0.00452 0.00698 H17 2 0.88453 0.93651 0.56625 11.00000 0.03403 0.07418 0.01174 = 0.03892 0.02519 -0.02616 C18 1 -0.17292 0.78035 0.94691 11.00000 0.10955 0.05175 0.06231 = -0.00377 0.02304 0.01516 H18 2 -0.23249 0.82886 0.94537 11.00000 0.20757 0.09864 0.09036 = 0.14297 -0.18102 -0.09782 C20 1 -0.08747 0.43116 0.73942 11.00000 0.03408 0.05116 0.04453 = -0.00889 0.00271 0.00692 C21 1 0.33170 1.28210 0.55399 11.00000 0.14088 0.04339 0.04746 = 0.00490 -0.03049 0.00073 H21 2 0.26448 1.33329 0.54747 11.00000 0.05442 0.20558 0.04726 = -0.08561 0.06824 -0.00278 C22 1 0.14361 0.45327 0.87034 11.00000 0.05039 0.04695 0.03809 = 0.00125 -0.00986 -0.00217 C23 1 0.18372 0.34768 0.82610 11.00000 0.06066 0.04002 0.06268 = 0.00400 0.00900 0.00468 C24 1 0.51110 0.82100 0.72943 11.00000 0.07751 0.03275 0.06423 = 0.01457 0.00494 -0.00570 H24a 2 0.42174 0.75621 0.71538 11.00000 0.18538 -0.01096 0.19764 = -0.09597 0.18741 -0.02911 H24b 2 0.55343 0.78000 0.75669 11.00000 0.31208 -0.06322 0.10200 = -0.03751 0.15260 -0.08308 C25 1 0.00677 0.31729 0.77086 11.00000 0.07006 0.03502 0.06423 = -0.00802 -0.00065 -0.00696 H25a 2 -0.10176 0.26091 0.79469 11.00000 0.22383 0.00728 0.01491 = -0.02158 -0.06697 -0.08194 H25b 2 0.06365 0.28049 0.73510 11.00000 0.17315 0.06411 0.08736 = 0.04694 0.01350 0.07445 C26 1 0.68166 0.84627 0.67415 11.00000 0.06227 0.05229 0.06237 = -0.01239 -0.00252 0.00221 C27 1 0.28410 0.48400 0.92871 11.00000 0.04627 0.07282 0.07426 = 0.02025 -0.00488 0.01267 H27 2 0.38908 0.43850 0.93511 11.00000 0.08083 -0.00435 0.02249 = -0.06656 -0.04116 -0.03316 C29 1 0.41257 0.93089 0.76072 11.00000 0.04733 0.04463 0.04910 = 0.00889 -0.00289 0.00314 C30 1 0.23097 0.89216 0.81189 11.00000 0.09616 0.08254 0.05509 = 0.01495 0.00556 0.00937 H30a 2 0.27720 0.86495 0.85684 11.00000 0.03984 0.19967 0.04361 = -0.12551 0.06387 -0.13887 H30b 2 0.18163 0.96533 0.83052 11.00000 0.13058 0.11199 0.09518 = 0.12218 0.12536 0.11621 H30c 2 0.13581 0.83623 0.79528 11.00000 0.22771 0.00263 0.14083 = -0.05626 0.18742 -0.10803 C33 1 0.10634 0.50772 0.70199 11.00000 0.07187 0.06719 0.06470 = 0.00828 -0.00128 0.01277 H33a 2 0.05146 0.56391 0.69198 11.00000 -0.02665 0.08811 0.11336 = -0.01636 0.07698 0.04188 H33b 2 0.22089 0.52432 0.72401 11.00000 0.09044 0.10547 0.10206 = 0.14740 0.05607 0.08143 H33c 2 0.15825 0.45550 0.65157 11.00000 0.15731 0.16017 0.07968 = -0.00013 0.06885 -0.08910 C35 1 -0.27217 0.38925 0.68964 11.00000 0.10265 0.07825 0.08185 = -0.03123 -0.04092 0.01395 H35a 2 -0.41355 0.34034 0.70165 11.00000 0.58794 0.34922 0.82457 = -0.50284 -0.76239 0.34298 H35b 2 -0.31260 0.45238 0.66751 11.00000 0.01774 0.07359 -0.01378 = -0.06816 0.00664 -0.01760 H35c 2 -0.20838 0.32717 0.65590 11.00000 0.32729 0.07612 0.07207 = -0.08753 -0.19981 0.06414 C36 1 0.01583 0.75267 0.98240 11.00000 0.11009 0.04559 0.04157 = -0.00086 -0.01069 -0.01065 O12 5 0.35171 0.28694 0.83313 11.00000 0.08311 0.07229 0.10023 = -0.00418 -0.00702 0.03098 HKLF 4 END Q1 1 0 1 1 11 0.05 1.44 REM The information below was added by Olex2. REM REM R1 = 0.0602 for 1862 Fo > 4sig(Fo) and 0.2713 for all 6503 data REM 523 parameters refined using 0 restraints REM Highest difference peak 1.4386, deepest hole -1.5147 REM Mean Shift 0.0002, Max Shift 0.0013. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.2713 REM R1_gt = 0.0602 REM wR_ref = 0.1836 REM GOOF = 0.9850 REM Shift_max = 0.0013 REM Shift_mean = 0.0002 REM Reflections_all = 6503 REM Reflections_gt = 1862 REM Parameters = 523 REM Hole = -1.5147 REM Peak = 1.4386 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received'