# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Satish Patil' _publ_contact_author_email satish@sscu.iisc.ernet.in _publ_section_title ; luoranthene based fluorescent chemosensors for detection of explosive nitroaromatics ; _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C. Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Beurskens, P.T., Beurskens, G., de Gelder, R., Garc\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF99 Program System, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96. Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003). J. Appl. Cryst. 36, 220-229. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Flack, H.D. (1983). Acta Cryst. A39, 876-881. Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A.L. (1984). Acta Cryst. A40, 165-166. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. (1986). SHELXS86. University of G\"ottingen, Germany. Sheldrick, G.M. (1993). SHELXL93. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXS97. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXL97. University of G\"ottingen, Germany. Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Wilson, A.J.C. (1992). Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; ; _publ_section_figure_captions ; View of the title compound with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level. ; loop_ _publ_author_name S.Patil V.Nutalapati S.Kumar # Attachment '- S1_CIF_final.CIF' # CIF-file generated for dpr_9 in P-1 #2 #=============================================================================== data_dpr_9 _database_code_depnum_ccdc_archive 'CCDC 869045' #TrackingRef '- S1_CIF_final.CIF' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H20 Br2' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C34 H20 Br2' _chemical_formula_iupac ? _chemical_formula_weight 588.30 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.3812(7) _cell_length_b 10.9799(8) _cell_length_c 12.2684(9) _cell_angle_alpha 115.624(7) _cell_angle_beta 97.025(6) _cell_angle_gamma 94.820(6) _cell_volume 1236.68(17) _cell_formula_units_Z 2 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used 21125 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 27.0 _cell_special_details ; ; _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.580 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 588 _exptl_absorpt_coefficient_mu 3.300 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction,2009)' _exptl_absorpt_correction_T_min 0.4377 _exptl_absorpt_correction_T_max 0.5582 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 120(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Xcalibur,Eos(Nova) CCD detector' _diffrn_measurement_method 'f\w scans' _diffrn_reflns_number 21125 _diffrn_reflns_av_R_equivalents 0.0784 _diffrn_reflns_av_sigmaI/netI 0.0782 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 27.00 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 5370 # number of observed reflections (> n sig(I)) _reflns_number_gt 3828 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro CCD (Oxford Diffraction, 2009)' _computing_cell_refinement 'CrysAlisPro CCD (Oxford Diffraction, 2009)' _computing_data_reduction 'CrysAlisPro RED (Oxford Diffraction, 2009)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'WinGX (Farrugia, 1999)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+1.0401P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5370 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0887 _refine_ls_R_factor_gt 0.0570 _refine_ls_wR_factor_ref 0.1629 _refine_ls_wR_factor_gt 0.1465 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.443 _refine_diff_density_min -0.831 _refine_diff_density_rms 0.155 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.04780(5) 0.94515(5) 0.31771(5) 0.02657(18) Uani 1 1 d . . . Br2 Br 0.54228(5) -0.00234(6) 0.82366(5) 0.03206(19) Uani 1 1 d . . . C C 0.4725(4) 0.1122(5) 0.7595(5) 0.0202(10) Uani 1 1 d . . . C0AA C 0.1061(5) 0.8129(5) 0.3670(4) 0.0187(10) Uani 1 1 d . . . C1AA C 0.3300(4) 0.3389(5) 0.4892(4) 0.0176(10) Uani 1 1 d . . . H1A H 0.3659 0.2619 0.4430 0.021 Uiso 1 1 calc R . . C2AA C 0.2325(4) 0.5744(5) 0.6275(4) 0.0138(9) Uani 1 1 d . . . C3AA C 0.3712(4) 0.2781(5) 0.6629(4) 0.0142(9) Uani 1 1 d . . . C4AA C 0.2393(4) 0.5421(5) 0.5050(4) 0.0140(9) Uani 1 1 d . . . C5AA C 0.3203(4) 0.3678(5) 0.6102(4) 0.0138(9) Uani 1 1 d . . . C6AA C 0.2760(5) 0.6950(5) 0.4032(4) 0.0184(10) Uani 1 1 d . . . H6A H 0.3616 0.6764 0.4002 0.022 Uiso 1 1 calc R . . C7AA C 0.1942(4) 0.6326(5) 0.4512(4) 0.0140(9) Uani 1 1 d . . . C8AA C 0.2886(4) 0.4203(5) 0.4347(4) 0.0168(10) Uani 1 1 d . . . C9AA C 0.1334(5) 0.8828(5) 0.9514(5) 0.0247(11) Uani 1 1 d . . . H9A H 0.1128 0.9463 1.0244 0.030 Uiso 1 1 calc R . . C0BA C 0.4162(4) 0.3438(5) 0.2623(4) 0.0169(10) Uani 1 1 d . . . H0B H 0.4911 0.3603 0.3196 0.020 Uiso 1 1 calc R . . C1BA C 0.4577(4) 0.3351(5) 0.7758(4) 0.0166(10) Uani 1 1 d . . . H1B H 0.4824 0.4293 0.8184 0.020 Uiso 1 1 calc R . . C2BA C 0.2299(4) 0.5355(5) 0.8015(4) 0.0164(10) Uani 1 1 d . . . C3BA C 0.1519(4) 0.6987(5) 1.0249(4) 0.0219(11) Uani 1 1 d . . . H3B H 0.1281 0.7512 1.1001 0.026 Uiso 1 1 calc R . . C4BA C 0.2644(4) 0.4820(5) 0.6774(4) 0.0154(10) Uani 1 1 d . . . C5BA C 0.3901(5) 0.0524(5) 0.6467(5) 0.0241(11) Uani 1 1 d . . . H5B H 0.3691 -0.0422 0.6034 0.029 Uiso 1 1 calc R . . C6BA C 0.5067(4) 0.2519(5) 0.8243(4) 0.0186(10) Uani 1 1 d . . . H6B H 0.5624 0.2902 0.9001 0.022 Uiso 1 1 calc R . . C7BA C 0.1806(5) 0.5697(5) 0.9976(5) 0.0240(11) Uani 1 1 d . . . H7B H 0.1724 0.5357 1.0544 0.029 Uiso 1 1 calc R . . C8BA C 0.1942(4) 0.6945(5) 0.7258(4) 0.0169(10) Uani 1 1 d . . . C9BA C 0.2219(4) 0.4868(5) 0.8873(4) 0.0189(10) Uani 1 1 d . . . H9B H 0.2433 0.4011 0.8727 0.023 Uiso 1 1 calc R . . C0CA C 0.1398(5) 0.9139(5) 0.8559(4) 0.0212(11) Uani 1 1 d . . . H0C H 0.1248 1.0003 0.8663 0.025 Uiso 1 1 calc R . . C1CA C 0.3148(5) 0.2663(5) 0.0530(4) 0.0197(10) Uani 1 1 d . . . H1C H 0.3205 0.2301 -0.0299 0.024 Uiso 1 1 calc R . . C2CA C 0.1924(4) 0.6642(5) 0.8269(4) 0.0146(9) Uani 1 1 d . . . C3CA C 0.0194(4) 0.7502(5) 0.4097(4) 0.0178(10) Uani 1 1 d . . . H3C H -0.0668 0.7674 0.4100 0.021 Uiso 1 1 calc R . . C4CA C 0.0642(4) 0.6604(5) 0.4525(4) 0.0183(10) Uani 1 1 d . . . H4C H 0.0071 0.6177 0.4826 0.022 Uiso 1 1 calc R . . C5CA C 0.2966(4) 0.3735(5) 0.3025(4) 0.0160(10) Uani 1 1 d . . . C6CA C 0.2336(4) 0.7843(5) 0.3596(4) 0.0181(10) Uani 1 1 d . . . H6C H 0.2891 0.8244 0.3261 0.022 Uiso 1 1 calc R . . C7CA C 0.1957(4) 0.2961(5) 0.0906(5) 0.0224(11) Uani 1 1 d . . . H7C H 0.1217 0.2801 0.0325 0.027 Uiso 1 1 calc R . . C8CA C 0.3388(5) 0.1361(5) 0.5986(5) 0.0230(11) Uani 1 1 d . . . H8C H 0.2825 0.0968 0.5231 0.028 Uiso 1 1 calc R . . C9CA C 0.4246(5) 0.2906(5) 0.1392(5) 0.0211(11) Uani 1 1 d . . . H9C H 0.5047 0.2711 0.1144 0.025 Uiso 1 1 calc R . . C0DA C 0.1860(4) 0.3496(5) 0.2143(4) 0.0192(10) Uani 1 1 d . . . H0D H 0.1057 0.3696 0.2385 0.023 Uiso 1 1 calc R . . C1DA C 0.1585(4) 0.7516(5) 0.9383(4) 0.0181(10) Uani 1 1 d . . . C2DA C 0.1685(4) 0.8208(5) 0.7407(4) 0.0194(10) Uani 1 1 d . . . H2D H 0.1698 0.8451 0.6771 0.023 Uiso 1 1 calc R . . 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 Br1 0.0354(3) 0.0262(3) 0.0251(3) 0.0155(2) 0.0065(2) 0.0167(2) Br2 0.0322(3) 0.0294(3) 0.0435(4) 0.0250(3) 0.0001(2) 0.0108(2) C 0.018(2) 0.025(3) 0.028(3) 0.018(2) 0.009(2) 0.011(2) C0AA 0.028(3) 0.016(3) 0.013(2) 0.007(2) 0.0036(19) 0.012(2) C1AA 0.014(2) 0.015(2) 0.023(3) 0.008(2) 0.0005(19) 0.0018(18) C2AA 0.009(2) 0.014(2) 0.020(2) 0.0078(19) 0.0034(17) 0.0041(17) C3AA 0.010(2) 0.018(2) 0.018(2) 0.010(2) 0.0072(18) 0.0065(18) C4AA 0.0051(19) 0.020(2) 0.021(2) 0.013(2) 0.0031(17) 0.0036(17) C5AA 0.009(2) 0.013(2) 0.019(2) 0.0072(19) 0.0009(17) 0.0002(17) C6AA 0.015(2) 0.023(3) 0.019(2) 0.011(2) 0.0054(18) 0.0058(19) C7AA 0.012(2) 0.014(2) 0.015(2) 0.0056(19) 0.0016(17) 0.0040(17) C8AA 0.014(2) 0.017(2) 0.020(2) 0.009(2) 0.0022(18) 0.0033(18) C9AA 0.022(3) 0.027(3) 0.017(2) 0.004(2) -0.001(2) 0.007(2) C0BA 0.012(2) 0.018(3) 0.025(3) 0.013(2) 0.0031(19) 0.0044(18) C1BA 0.012(2) 0.019(3) 0.018(2) 0.007(2) 0.0033(18) 0.0031(18) C2BA 0.009(2) 0.018(2) 0.022(2) 0.009(2) 0.0013(18) 0.0009(18) C3BA 0.018(2) 0.033(3) 0.015(2) 0.009(2) 0.0055(19) 0.015(2) C4BA 0.009(2) 0.017(2) 0.019(2) 0.008(2) -0.0009(17) 0.0001(17) C5BA 0.021(3) 0.018(3) 0.031(3) 0.010(2) 0.004(2) 0.005(2) C6BA 0.011(2) 0.027(3) 0.019(2) 0.011(2) 0.0016(18) 0.0056(19) C7BA 0.024(3) 0.030(3) 0.020(3) 0.012(2) 0.005(2) 0.008(2) C8BA 0.010(2) 0.018(3) 0.021(2) 0.008(2) 0.0016(18) 0.0008(18) C9BA 0.017(2) 0.019(3) 0.022(3) 0.010(2) 0.0012(19) 0.0064(19) C0CA 0.024(3) 0.015(3) 0.023(3) 0.007(2) 0.002(2) 0.008(2) C1CA 0.024(3) 0.018(3) 0.012(2) 0.002(2) 0.0035(19) -0.001(2) C2CA 0.009(2) 0.016(2) 0.019(2) 0.008(2) 0.0008(17) 0.0017(17) C3CA 0.012(2) 0.017(3) 0.022(2) 0.005(2) 0.0034(18) 0.0082(18) C4CA 0.018(2) 0.017(3) 0.021(2) 0.009(2) 0.0040(19) 0.0014(19) C5CA 0.018(2) 0.013(2) 0.020(2) 0.009(2) 0.0057(19) 0.0041(18) C6CA 0.021(2) 0.020(3) 0.016(2) 0.009(2) 0.0072(19) 0.0027(19) C7CA 0.014(2) 0.030(3) 0.026(3) 0.016(2) -0.001(2) 0.005(2) C8CA 0.023(3) 0.014(3) 0.030(3) 0.009(2) -0.002(2) 0.003(2) C9CA 0.018(2) 0.020(3) 0.028(3) 0.012(2) 0.009(2) 0.007(2) C0DA 0.014(2) 0.020(3) 0.024(3) 0.009(2) 0.0033(19) 0.0047(19) C1DA 0.010(2) 0.023(3) 0.015(2) 0.004(2) 0.0000(17) 0.0023(19) C2DA 0.017(2) 0.020(3) 0.021(3) 0.009(2) 0.0034(19) 0.0049(19) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Br1 C0AA 1.912(5) . ? Br2 C 1.896(5) . ? C C6BA 1.377(7) . ? C C5BA 1.381(7) . ? C0AA C3CA 1.371(7) . ? C0AA C6CA 1.390(6) . ? C1AA C8AA 1.393(6) . ? C1AA C5AA 1.396(6) . ? C2AA C4AA 1.400(6) . ? C2AA C4BA 1.434(6) . ? C2AA C8BA 1.477(6) . ? C3AA C8CA 1.396(7) . ? C3AA C1BA 1.403(6) . ? C3AA C5AA 1.491(6) . ? C4AA C8AA 1.421(6) . ? C4AA C7AA 1.486(6) . ? C5AA C4BA 1.390(6) . ? C6AA C7AA 1.382(6) . ? C6AA C6CA 1.383(6) . ? C7AA C4CA 1.409(6) . ? C8AA C5CA 1.491(6) . ? C9AA C0CA 1.363(7) . ? C9AA C1DA 1.429(7) . ? C0BA C9CA 1.381(7) . ? C0BA C5CA 1.403(6) . ? C1BA C6BA 1.386(6) . ? C2BA C9BA 1.379(6) . ? C2BA C2CA 1.409(6) . ? C2BA C4BA 1.479(7) . ? C3BA C7BA 1.376(7) . ? C3BA C1DA 1.420(7) . ? C5BA C8CA 1.396(7) . ? C7BA C9BA 1.409(7) . ? C8BA C2DA 1.371(7) . ? C8BA C2CA 1.418(6) . ? C0CA C2DA 1.427(7) . ? C1CA C9CA 1.378(7) . ? C1CA C7CA 1.387(7) . ? C2CA C1DA 1.398(7) . ? C3CA C4CA 1.390(6) . ? C5CA C0DA 1.400(6) . ? C7CA C0DA 1.391(7) . ? 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 C6BA C C5BA 121.5(4) . . ? C6BA C Br2 119.8(4) . . ? C5BA C Br2 118.7(4) . . ? C3CA C0AA C6CA 122.4(4) . . ? C3CA C0AA Br1 118.0(3) . . ? C6CA C0AA Br1 119.6(4) . . ? C8AA C1AA C5AA 122.9(4) . . ? C4AA C2AA C4BA 120.9(4) . . ? C4AA C2AA C8BA 131.5(4) . . ? C4BA C2AA C8BA 107.6(4) . . ? C8CA C3AA C1BA 118.8(4) . . ? C8CA C3AA C5AA 120.9(4) . . ? C1BA C3AA C5AA 120.3(4) . . ? C2AA C4AA C8AA 117.8(4) . . ? C2AA C4AA C7AA 120.3(4) . . ? C8AA C4AA C7AA 121.9(4) . . ? C4BA C5AA C1AA 117.7(4) . . ? C4BA C5AA C3AA 122.7(4) . . ? C1AA C5AA C3AA 119.5(4) . . ? C7AA C6AA C6CA 121.6(4) . . ? C6AA C7AA C4CA 118.0(4) . . ? C6AA C7AA C4AA 122.7(4) . . ? C4CA C7AA C4AA 119.2(4) . . ? C1AA C8AA C4AA 119.8(4) . . ? C1AA C8AA C5CA 117.7(4) . . ? C4AA C8AA C5CA 122.5(4) . . ? C0CA C9AA C1DA 119.3(5) . . ? C9CA C0BA C5CA 121.2(4) . . ? C6BA C1BA C3AA 120.5(4) . . ? C9BA C2BA C2CA 118.3(4) . . ? C9BA C2BA C4BA 135.4(4) . . ? C2CA C2BA C4BA 106.2(4) . . ? C7BA C3BA C1DA 120.1(5) . . ? C5AA C4BA C2AA 120.3(4) . . ? C5AA C4BA C2BA 131.9(4) . . ? C2AA C4BA C2BA 107.8(4) . . ? C C5BA C8CA 119.1(5) . . ? C C6BA C1BA 119.6(4) . . ? C3BA C7BA C9BA 122.8(5) . . ? C2DA C8BA C2CA 117.9(4) . . ? C2DA C8BA C2AA 135.8(4) . . ? C2CA C8BA C2AA 106.2(4) . . ? C2BA C9BA C7BA 118.5(5) . . ? C9AA C0CA C2DA 123.3(5) . . ? C9CA C1CA C7CA 119.7(4) . . ? C1DA C2CA C2BA 124.1(4) . . ? C1DA C2CA C8BA 124.2(4) . . ? C2BA C2CA C8BA 111.7(4) . . ? C0AA C3CA C4CA 118.0(4) . . ? C3CA C4CA C7AA 121.5(4) . . ? C0DA C5CA C0BA 118.1(4) . . ? C0DA C5CA C8AA 122.0(4) . . ? C0BA C5CA C8AA 119.8(4) . . ? C6AA C6CA C0AA 118.4(4) . . ? C1CA C7CA C0DA 120.7(4) . . ? C5BA C8CA C3AA 120.6(5) . . ? C1CA C9CA C0BA 120.2(4) . . ? C7CA C0DA C5CA 120.2(4) . . ? C2CA C1DA C3BA 115.9(4) . . ? C2CA C1DA C9AA 116.4(4) . . ? C3BA C1DA C9AA 127.7(4) . . ? C8BA C2DA C0CA 118.7(5) . . ? 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 C4BA C2AA C4AA C8AA -4.8(6) . . . . ? C8BA C2AA C4AA C8AA 176.1(4) . . . . ? C4BA C2AA C4AA C7AA 174.3(4) . . . . ? C8BA C2AA C4AA C7AA -4.8(7) . . . . ? C8AA C1AA C5AA C4BA 1.1(7) . . . . ? C8AA C1AA C5AA C3AA -177.9(4) . . . . ? C8CA C3AA C5AA C4BA 132.7(5) . . . . ? C1BA C3AA C5AA C4BA -50.3(6) . . . . ? C8CA C3AA C5AA C1AA -48.4(6) . . . . ? C1BA C3AA C5AA C1AA 128.7(5) . . . . ? C6CA C6AA C7AA C4CA 1.2(7) . . . . ? C6CA C6AA C7AA C4AA -176.6(4) . . . . ? C2AA C4AA C7AA C6AA 120.5(5) . . . . ? C8AA C4AA C7AA C6AA -60.5(6) . . . . ? C2AA C4AA C7AA C4CA -57.3(6) . . . . ? C8AA C4AA C7AA C4CA 121.8(5) . . . . ? C5AA C1AA C8AA C4AA 3.0(7) . . . . ? C5AA C1AA C8AA C5CA -176.3(4) . . . . ? C2AA C4AA C8AA C1AA -1.1(6) . . . . ? C7AA C4AA C8AA C1AA 179.8(4) . . . . ? C2AA C4AA C8AA C5CA 178.2(4) . . . . ? C7AA C4AA C8AA C5CA -0.9(7) . . . . ? C8CA C3AA C1BA C6BA -2.0(7) . . . . ? C5AA C3AA C1BA C6BA -179.1(4) . . . . ? C1AA C5AA C4BA C2AA -7.0(6) . . . . ? C3AA C5AA C4BA C2AA 172.0(4) . . . . ? C1AA C5AA C4BA C2BA 174.6(5) . . . . ? C3AA C5AA C4BA C2BA -6.4(7) . . . . ? C4AA C2AA C4BA C5AA 9.1(6) . . . . ? C8BA C2AA C4BA C5AA -171.6(4) . . . . ? C4AA C2AA C4BA C2BA -172.2(4) . . . . ? C8BA C2AA C4BA C2BA 7.2(5) . . . . ? C9BA C2BA C4BA C5AA -11.0(9) . . . . ? C2CA C2BA C4BA C5AA 172.4(4) . . . . ? C9BA C2BA C4BA C2AA 170.4(5) . . . . ? C2CA C2BA C4BA C2AA -6.2(5) . . . . ? C6BA C C5BA C8CA -1.1(7) . . . . ? Br2 C C5BA C8CA -179.7(4) . . . . ? C5BA C C6BA C1BA 0.0(7) . . . . ? Br2 C C6BA C1BA 178.6(3) . . . . ? C3AA C1BA C6BA C 1.6(7) . . . . ? C1DA C3BA C7BA C9BA 2.4(8) . . . . ? C4AA C2AA C8BA C2DA -9.8(9) . . . . ? C4BA C2AA C8BA C2DA 171.0(5) . . . . ? C4AA C2AA C8BA C2CA 173.8(4) . . . . ? C4BA C2AA C8BA C2CA -5.4(5) . . . . ? C2CA C2BA C9BA C7BA -1.9(6) . . . . ? C4BA C2BA C9BA C7BA -178.2(5) . . . . ? C3BA C7BA C9BA C2BA -2.1(7) . . . . ? C1DA C9AA C0CA C2DA 1.1(7) . . . . ? C9BA C2BA C2CA C1DA 5.9(7) . . . . ? C4BA C2BA C2CA C1DA -176.8(4) . . . . ? C9BA C2BA C2CA C8BA -174.5(4) . . . . ? C4BA C2BA C2CA C8BA 2.8(5) . . . . ? C2DA C8BA C2CA C1DA 4.0(7) . . . . ? C2AA C8BA C2CA C1DA -178.9(4) . . . . ? C2DA C8BA C2CA C2BA -175.6(4) . . . . ? C2AA C8BA C2CA C2BA 1.5(5) . . . . ? C6CA C0AA C3CA C4CA 3.3(7) . . . . ? Br1 C0AA C3CA C4CA -176.2(3) . . . . ? C0AA C3CA C4CA C7AA -0.7(7) . . . . ? C6AA C7AA C4CA C3CA -1.5(7) . . . . ? C4AA C7AA C4CA C3CA 176.4(4) . . . . ? C9CA C0BA C5CA C0DA -1.0(7) . . . . ? C9CA C0BA C5CA C8AA 175.1(4) . . . . ? C1AA C8AA C5CA C0DA 121.8(5) . . . . ? C4AA C8AA C5CA C0DA -57.4(6) . . . . ? C1AA C8AA C5CA C0BA -54.1(6) . . . . ? C4AA C8AA C5CA C0BA 126.6(5) . . . . ? C7AA C6AA C6CA C0AA 1.2(7) . . . . ? C3CA C0AA C6CA C6AA -3.6(7) . . . . ? Br1 C0AA C6CA C6AA 175.9(3) . . . . ? C9CA C1CA C7CA C0DA -0.3(7) . . . . ? C C5BA C8CA C3AA 0.6(8) . . . . ? C1BA C3AA C8CA C5BA 0.9(7) . . . . ? C5AA C3AA C8CA C5BA 178.0(4) . . . . ? C7CA C1CA C9CA C0BA 0.3(7) . . . . ? C5CA C0BA C9CA C1CA 0.4(7) . . . . ? C1CA C7CA C0DA C5CA -0.3(7) . . . . ? C0BA C5CA C0DA C7CA 0.9(7) . . . . ? C8AA C5CA C0DA C7CA -175.1(4) . . . . ? C2BA C2CA C1DA C3BA -5.5(6) . . . . ? C8BA C2CA C1DA C3BA 174.9(4) . . . . ? C2BA C2CA C1DA C9AA 175.1(4) . . . . ? C8BA C2CA C1DA C9AA -4.5(7) . . . . ? C7BA C3BA C1DA C2CA 1.3(7) . . . . ? C7BA C3BA C1DA C9AA -179.4(5) . . . . ? C0CA C9AA C1DA C2CA 1.8(7) . . . . ? C0CA C9AA C1DA C3BA -177.5(5) . . . . ? C2CA C8BA C2DA C0CA -0.8(6) . . . . ? C2AA C8BA C2DA C0CA -176.9(5) . . . . ? C9AA C0CA C2DA C8BA -1.7(7) . . . . ? #===END