# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 182/1452 data_1-4.(CH3CCl3)0.5 _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_letter ? _publ_requested_journal ? _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ? _publ_section_title_footnote ? # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435. De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014. Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974. Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement Program, University of New South Wales, 1989. ; _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C22 H14 Br2 N2, 0.5(C2 H3 Cl3)' _chemical_formula_sum 'C23 H15.5 Br2 Cl1.5 N2' _chemical_formula_iupac ? _chemical_formula_weight 532.9 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 -x,-y,-z 4 -x,y,1/2-z 5 1/2+x,1/2+y,z 6 1/2+x,1/2-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2-x,1/2+y,1/2-z _cell_length_a 17.006(9) _cell_length_b 18.764(4) _cell_length_c 13.421(7) _cell_angle_alpha 90 _cell_angle_beta 92.05(3) _cell_angle_gamma 90 _cell_volume 4280(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 23 _cell_measurement_theta_min 10 _cell_measurement_theta_max 13 _cell_measurement_temperature 294 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.16 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.65 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2104.0 _exptl_absorpt_coefficient_mu 3.950 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.40 _exptl_absorpt_correction_T-max 0.57 # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 3937 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_theta_max 25 _diffrn_reflns_h_min -20 _diffrn_reflns_h_max 20 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 22 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 16 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 0 # REFINEMENT DATA _refine_special_details ;Refinement on F used reflections with I > 3sigmaI. The disordered CH3CCl3 guest was located on a two-fold axis. A rigid group with three fold symmetry was used to model the guest. ; _reflns_number_total 3761 _reflns_number_gt 1519 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.059 _refine_ls_wR_factor_ref 0.069 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1519 _refine_ls_number_parameters 256 _refine_ls_goodness_of_fit_ref 2.01 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.002 _refine_diff_density_max 1.40 _refine_diff_density_min -1.42 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_occupancy Br1 0.07389(9) 0.69383(8) 0.06168(12) 0.0609(5) Uani Br ? Br2 0.07607(8) 0.49947(8) 0.40540(11) 0.0555(5) Uani Br ? N1 0.2382(6) 0.6997(6) 0.3537(8) 0.043(3) Uani N ? N2 0.2385(7) 0.4929(6) 0.1185(8) 0.050(3) Uani N ? C1 0.1396(7) 0.5785(7) 0.1789(9) 0.042(4) Uani C ? C2 0.1669(8) 0.6392(7) 0.1087(9) 0.050(4) Uani C ? C3 0.2176(7) 0.6836(6) 0.1761(9) 0.034(3) Uani C ? C4 0.2033(7) 0.6695(6) 0.2769(10) 0.034(3) Uani C ? C5 0.1399(7) 0.6107(7) 0.2845(9) 0.041(3) Uani C ? C6 0.1676(7) 0.5537(6) 0.3568(10) 0.042(4) Uani C ? C7 0.2166(7) 0.5068(7) 0.2936(10) 0.038(3) Uani C ? C8 0.2034(7) 0.5205(6) 0.1923(10) 0.036(3) Uani C ? C9 0.2738(8) 0.7327(8) 0.1558(9) 0.047(4) Uani C ? C10 0.3128(7) 0.7700(7) 0.2348(10) 0.038(3) Uani C ? C11 0.3683(8) 0.8229(6) 0.2204(10) 0.042(4) Uani C ? C12 0.4035(7) 0.8566(7) 0.3014(12) 0.046(4) Uani C ? C13 0.3833(8) 0.8400(7) 0.3978(11) 0.048(4) Uani C ? C14 0.3294(8) 0.7862(7) 0.4130(9) 0.046(4) Uani C ? C15 0.2928(7) 0.7515(6) 0.3330(10) 0.034(3) Uani C ? C16 0.2706(8) 0.4548(7) 0.3236(11) 0.054(4) Uani C ? C17 0.3101(8) 0.4195(7) 0.2444(13) 0.050(4) Uani C ? C18 0.3659(9) 0.3645(8) 0.2694(14) 0.070(5) Uani C ? C19 0.4020(11) 0.3315(9) 0.1945(18) 0.088(6) Uani C ? C20 0.3877(10) 0.3523(9) 0.0933(17) 0.083(6) Uani C ? C21 0.3351(9) 0.4065(8) 0.0690(11) 0.066(5) Uani C ? C22 0.2929(8) 0.4408(8) 0.1464(12) 0.050(4) Uani C ? C1Tc -0.0013(7) 0.0941(8) 0.2360(14) 0.272(9) Uani C 0.5 Cl1Tc 0.0120(17) 0.0225(9) 0.1616(24) 0.465(9) Uani Cl 0.5 Cl2Tc 0.0100(14) 0.1697(8) 0.1693(18) 0.345(9) Uani Cl 0.5 Cl3Tc -0.0931(7) 0.0917(7) 0.2807(15) 0.222(9) Uani Cl 0.5 C2Tc 0.0556(11) 0.0926(19) 0.3177(22) 0.388(9) Uani C 0.5 HC1 0.08718 0.55848 0.15765 0.042 Uani H ? HC2 0.19685 0.61991 0.05182 0.034 Uani H ? HC5 0.08737 0.63050 0.30121 0.041 Uani H ? HC6 0.19961 0.57449 0.41359 0.036 Uani H ? HC9 0.28756 0.74228 0.08520 0.038 Uani H ? HC11 0.38257 0.83652 0.15129 0.042 Uani H ? HC12 0.44443 0.89375 0.29043 0.046 Uani H ? HC13 0.40744 0.86669 0.45575 0.048 Uani H ? HC14 0.31673 0.77219 0.48249 0.034 Uani H ? HC16 0.28130 0.44277 0.39535 0.050 Uani H ? HC18 0.37770 0.35097 0.34042 0.070 Uani H ? HC19 0.43945 0.29170 0.21017 0.088 Uani H ? HC20 0.41599 0.32750 0.03922 0.083 Uani H ? HC21 0.32657 0.42166 -0.00200 0.050 Uani H ? H1C2Tc 0.04769 0.13482 0.36162 0.343 Uani H 0.5 H2C2Tc 0.04888 0.04786 0.35709 0.470 Uani H 0.5 H3C2Tc 0.10980 0.09394 0.29128 0.576 Uani H 0.5 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 _atom_site_aniso_type_symbol Br1 0.065(1) 0.051(1) 0.066(1) 0.0090(9) -0.0106(8) 0.0028(9) Br Br2 0.0539(9) 0.0436(8) 0.070(1) -0.0108(8) 0.0186(7) 0.0023(9) Br N1 0.049(7) 0.037(7) 0.041(7) -0.013(6) 0.004(6) -0.004(6) N N2 0.055(8) 0.030(7) 0.065(9) 0.005(7) 0.003(7) -0.004(7) N C1 0.046(9) 0.038(8) 0.042(9) -0.005(7) -0.002(7) 0.004(7) C C2 0.053(9) 0.059(9) 0.038(9) 0.006(8) 0.000(7) -0.013(8) C C3 0.041(8) 0.022(8) 0.039(9) -0.006(7) 0.011(7) 0.001(7) C C4 0.040(9) 0.019(7) 0.044(9) 0.003(6) 0.007(7) 0.001(7) C C5 0.035(9) 0.036(8) 0.052(9) -0.007(7) 0.012(7) 0.001(7) C C6 0.024(8) 0.032(8) 0.071(9) -0.019(7) 0.006(7) 0.008(8) C C7 0.038(8) 0.020(7) 0.057(9) -0.007(7) 0.011(7) 0.005(7) C C8 0.041(9) 0.028(8) 0.040(9) -0.003(6) -0.003(7) -0.006(7) C C9 0.060(9) 0.052(9) 0.030(9) 0.017(8) 0.005(8) 0.007(8) C C10 0.037(9) 0.040(9) 0.038(9) 0.007(7) 0.013(7) -0.002(7) C C11 0.040(9) 0.033(9) 0.052(9) -0.010(7) 0.015(8) -0.001(7) C C12 0.031(9) 0.038(9) 0.070(9) 0.005(7) 0.013(8) -0.001(8) C C13 0.042(9) 0.047(9) 0.055(9) -0.006(8) 0.001(8) -0.011(8) C C14 0.054(9) 0.046(9) 0.039(9) 0.012(8) 0.001(8) -0.006(7) C C15 0.031(8) 0.030(8) 0.043(9) -0.003(7) 0.008(7) -0.007(7) C C16 0.042(9) 0.038(9) 0.081(9) -0.004(8) -0.002(9) 0.007(9) C C17 0.042(9) 0.032(9) 0.076(9) -0.003(8) 0.004(9) -0.003(9) C C18 0.051(9) 0.040(9) 0.119(9) -0.005(9) 0.008(9) 0.008(9) C C19 0.059(9) 0.058(9) 0.144(9) -0.022(9) -0.021(9) 0.002(9) C C20 0.044(9) 0.058(9) 0.148(9) 0.007(9) 0.003(9) -0.049(9) C C21 0.050(9) 0.061(9) 0.088(9) 0.007(9) 0.013(9) -0.015(9) C C22 0.036(9) 0.045(9) 0.069(9) -0.016(8) 0.009(9) -0.013(9) C C1Tc 0.142(9) 0.137(9) 0.548(9) 0.028(9) 0.141(9) -0.005(9) C Cl1Tc 0.413(9) 0.214(9) 0.790(9) 0.003(9) 0.314(9) -0.127(9) Cl Cl2Tc 0.361(9) 0.203(9) 0.486(9) -0.107(9) 0.223(9) -0.015(9) Cl Cl3Tc 0.116(9) 0.120(9) 0.435(9) 0.002(9) 0.083(9) 0.043(9) Cl C2Tc 0.141(9) 0.164(9) 0.855(9) 0.068(9) -0.033(9) 0.015(9) C # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 C2 1.970(13) 1_555 1_555 no Br2 C6 1.988(11) 1_555 1_555 no N1 C4 1.300(14) 1_555 1_555 no N1 C15 1.380(14) 1_555 1_555 no N2 C8 1.284(15) 1_555 1_555 no N2 C22 1.388(16) 1_555 1_555 no C1 C2 1.559(17) 1_555 1_555 no C1 C5 1.539(16) 1_555 1_555 no C1 C8 1.544(16) 1_555 1_555 no C2 C3 1.483(16) 1_555 1_555 no C3 C4 1.408(16) 1_555 1_555 no C3 C9 1.362(16) 1_555 1_555 no C4 C5 1.549(16) 1_555 1_555 no C5 C6 1.510(17) 1_555 1_555 no C6 C7 1.497(16) 1_555 1_555 no C7 C8 1.394(16) 1_555 1_555 no C7 C16 1.388(17) 1_555 1_555 no C9 C10 1.416(17) 1_555 1_555 no C10 C11 1.388(16) 1_555 1_555 no C10 C15 1.416(16) 1_555 1_555 no C11 C12 1.376(17) 1_555 1_555 no C12 C13 1.386(18) 1_555 1_555 no C13 C14 1.385(17) 1_555 1_555 no C14 C15 1.384(16) 1_555 1_555 no C16 C17 1.439(18) 1_555 1_555 no C17 C18 1.434(19) 1_555 1_555 no C17 C22 1.395(18) 1_555 1_555 no C18 C19 1.346(23) 1_555 1_555 no C19 C20 1.425(24) 1_555 1_555 no C20 C21 1.386(21) 1_555 1_555 no C21 C22 1.435(18) 1_555 1_555 no C1Tc Cl1Tc 1.693(8) 1_555 1_555 no C1Tc Cl2Tc 1.693(8) 1_555 1_555 no C1Tc Cl3Tc 1.693(8) 1_555 1_555 no C1Tc C2Tc 1.437(6) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 N1 C15 116.0(11) 1_555 1_555 1_555 no C8 N2 C22 113.5(12) 1_555 1_555 1_555 no C2 C1 C5 106.2(10) 1_555 1_555 1_555 no C2 C1 C8 111.2(10) 1_555 1_555 1_555 no C5 C1 C8 101.0(10) 1_555 1_555 1_555 no Br1 C2 C1 108.7(9) 1_555 1_555 1_555 no Br1 C2 C3 110.2(9) 1_555 1_555 1_555 no C1 C2 C3 102.7(10) 1_555 1_555 1_555 no C2 C3 C4 111.4(11) 1_555 1_555 1_555 no C2 C3 C9 130.9(12) 1_555 1_555 1_555 no C4 C3 C9 117.8(12) 1_555 1_555 1_555 no N1 C4 C3 126.2(11) 1_555 1_555 1_555 no N1 C4 C5 123.8(11) 1_555 1_555 1_555 no C3 C4 C5 109.9(11) 1_555 1_555 1_555 no C1 C5 C4 101.4(9) 1_555 1_555 1_555 no C1 C5 C6 107.7(10) 1_555 1_555 1_555 no C4 C5 C6 110.2(10) 1_555 1_555 1_555 no Br2 C6 C5 110.1(8) 1_555 1_555 1_555 no Br2 C6 C7 110.1(8) 1_555 1_555 1_555 no C5 C6 C7 102.7(11) 1_555 1_555 1_555 no C6 C7 C8 111.8(12) 1_555 1_555 1_555 no C6 C7 C16 128.6(13) 1_555 1_555 1_555 no C8 C7 C16 119.6(12) 1_555 1_555 1_555 no N2 C8 C1 122.7(12) 1_555 1_555 1_555 no N2 C8 C7 128.0(12) 1_555 1_555 1_555 no C1 C8 C7 109.3(11) 1_555 1_555 1_555 no C3 C9 C10 119.8(12) 1_555 1_555 1_555 no C9 C10 C11 123.4(12) 1_555 1_555 1_555 no C9 C10 C15 117.0(12) 1_555 1_555 1_555 no C11 C10 C15 119.5(12) 1_555 1_555 1_555 no C10 C11 C12 119.8(12) 1_555 1_555 1_555 no C11 C12 C13 121.3(12) 1_555 1_555 1_555 no C12 C13 C14 119.2(12) 1_555 1_555 1_555 no C13 C14 C15 120.7(12) 1_555 1_555 1_555 no N1 C15 C10 123.1(12) 1_555 1_555 1_555 no N1 C15 C14 117.6(12) 1_555 1_555 1_555 no C10 C15 C14 119.3(12) 1_555 1_555 1_555 no C7 C16 C17 115.5(13) 1_555 1_555 1_555 no C16 C17 C18 118.8(16) 1_555 1_555 1_555 no C16 C17 C22 118.5(13) 1_555 1_555 1_555 no C18 C17 C22 122.8(15) 1_555 1_555 1_555 no C17 C18 C19 118.1(17) 1_555 1_555 1_555 no C18 C19 C20 121.3(18) 1_555 1_555 1_555 no C19 C20 C21 120.7(16) 1_555 1_555 1_555 no C20 C21 C22 119.6(16) 1_555 1_555 1_555 no N2 C22 C17 124.8(13) 1_555 1_555 1_555 no N2 C22 C21 117.8(15) 1_555 1_555 1_555 no C17 C22 C21 117.4(15) 1_555 1_555 1_555 no Cl1Tc C1Tc Cl2Tc 109.4 1_555 1_555 1_555 no Cl1Tc C1Tc Cl3Tc 109.4 1_555 1_555 1_555 no Cl1Tc C1Tc C2Tc 109.5 1_555 1_555 1_555 no Cl2Tc C1Tc Cl3Tc 109.4 1_555 1_555 1_555 no Cl2Tc C1Tc C2Tc 109.5 1_555 1_555 1_555 no Cl3Tc C1Tc C2Tc 109.5 1_555 1_555 1_555 no #===END data_2_4.(CHCl3)0.5 _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_letter ? _publ_requested_journal ? _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ? _publ_section_title_footnote ? # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435. De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014. Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974. Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement Program, University of New South Wales, 1989. ; _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C22 H14 Br2 N2, 0.5(C H Cl3)' _chemical_formula_sum 'C22.5 H14.5 Br2 Cl1.5 N2' _chemical_formula_iupac ? _chemical_formula_weight 525.9 # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 14.832(7) _cell_length_b 16.754(5) _cell_length_c 18.084(9) _cell_angle_alpha 90 _cell_angle_beta 110.80(2) _cell_angle_gamma 90 _cell_volume 4201(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 20 _cell_measurement_theta_max 22 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.07 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.66 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2072.0 _exptl_absorpt_coefficient_mu 6.823 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(DeMeulenaer & Tompa, 1965)' _exptl_absorpt_correction_T-min 0.21 _exptl_absorpt_correction_T-max 0.64 # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 8150 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_theta_max 70 _diffrn_reflns_h_min -18 _diffrn_reflns_h_max 18 _diffrn_reflns_k_min -20 _diffrn_reflns_k_max 0 _diffrn_reflns_l_min -22 _diffrn_reflns_l_max 0 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 6 # REFINEMENT DATA _refine_special_details ;Refinement on F used reflections with I > 3sigmaI. There were two independent disordered CHCl3 guests. The first was located near a centre of symmetry, and the second had two different sites of equal occupancy, also near a centre of symmetry. A global rigid group with three-fold symmetry was used to model the guests. ; _reflns_number_total 7879 _reflns_number_gt 4503 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.051 _refine_ls_wR_factor_ref 0.071 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4503 _refine_ls_number_parameters 511 _refine_ls_goodness_of_fit_ref 2.04 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.006 _refine_diff_density_max 1.08 _refine_diff_density_min -0.76 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_occupancy Br1A -0.11905(6) 0.08222(5) 0.44823(6) 0.0558(3) Uani Br ? Br2A 0.29370(6) 0.07067(5) 0.48987(6) 0.0571(3) Uani Br ? N1A 0.0490(4) 0.2401(3) 0.3212(4) 0.044(2) Uani N ? N2A 0.1387(4) 0.2381(4) 0.6182(4) 0.044(2) Uani N ? C1A 0.0767(5) 0.1421(4) 0.5071(4) 0.039(2) Uani C ? C2A -0.0286(5) 0.1734(4) 0.4810(5) 0.043(2) Uani C ? C3A -0.0372(5) 0.2236(4) 0.4113(4) 0.039(2) Uani C ? C4A 0.0374(5) 0.2059(4) 0.3827(5) 0.040(2) Uani C ? C5A 0.1018(5) 0.1406(4) 0.4312(4) 0.040(2) Uani C ? C6A 0.2091(5) 0.1656(4) 0.4569(4) 0.041(2) Uani C ? C7A 0.2225(5) 0.2162(4) 0.5278(4) 0.042(2) Uani C ? C8A 0.1472(5) 0.2025(4) 0.5573(4) 0.041(2) Uani C ? C9A -0.1029(5) 0.2803(4) 0.3750(5) 0.048(2) Uani C ? C10A -0.0935(5) 0.3197(4) 0.3081(5) 0.046(2) Uani C ? C11A -0.1599(6) 0.3792(5) 0.2647(6) 0.062(2) Uani C ? C12A -0.1485(7) 0.4149(5) 0.2021(6) 0.068(3) Uani C ? C13A -0.0724(7) 0.3929(5) 0.1770(5) 0.061(2) Uani C ? C14A -0.0065(6) 0.3350(4) 0.2169(5) 0.052(2) Uani C ? C15A -0.0165(5) 0.2972(4) 0.2834(5) 0.043(2) Uani C ? C16A 0.2922(5) 0.2708(4) 0.5646(5) 0.047(2) Uani C ? C17A 0.2869(5) 0.3107(4) 0.6321(5) 0.047(2) Uani C ? C18A 0.3565(6) 0.3674(5) 0.6751(6) 0.063(2) Uani C ? C19A 0.3462(7) 0.4038(5) 0.7402(6) 0.069(3) Uani C ? C20A 0.2710(6) 0.3856(5) 0.7647(5) 0.063(2) Uani C ? C21A 0.2025(6) 0.3317(5) 0.7241(5) 0.055(2) Uani C ? C22A 0.2089(5) 0.2926(4) 0.6570(5) 0.045(2) Uani C ? Br1B 0.42578(7) 0.91352(6) 0.37005(6) 0.0670(3) Uani Br ? Br2B 0.38646(6) 0.90547(5) 0.68554(6) 0.0613(3) Uani Br ? N1B 0.2205(4) 0.7473(4) 0.4620(4) 0.049(2) Uani N ? N2B 0.5888(4) 0.7488(3) 0.5864(4) 0.045(2) Uani N ? C1B 0.4557(5) 0.8456(4) 0.5238(5) 0.044(2) Uani C ? C2B 0.4428(5) 0.8191(4) 0.4404(5) 0.048(2) Uani C ? C3B 0.3525(5) 0.7704(4) 0.4140(5) 0.047(2) Uani C ? C4B 0.3018(5) 0.7829(4) 0.4674(5) 0.045(2) Uani C ? C5B 0.3543(5) 0.8429(4) 0.5297(4) 0.045(2) Uani C ? C6B 0.3670(5) 0.8132(4) 0.6128(5) 0.049(2) Uani C ? C7B 0.4577(5) 0.7650(4) 0.6354(5) 0.045(2) Uani C ? C8B 0.5092(5) 0.7821(4) 0.5841(4) 0.041(2) Uani C ? C9B 0.3159(6) 0.7186(5) 0.3517(5) 0.054(2) Uani C ? C10B 0.2292(6) 0.6788(4) 0.3441(5) 0.051(2) Uani C ? C11B 0.1843(7) 0.6247(5) 0.2824(5) 0.067(3) Uani C ? C12B 0.0999(7) 0.5874(5) 0.2763(6) 0.072(3) Uani C ? C13B 0.0544(7) 0.6035(5) 0.3305(6) 0.071(3) Uani C ? C14B 0.0966(6) 0.6558(5) 0.3935(6) 0.065(3) Uani C ? C15B 0.1829(6) 0.6946(4) 0.4002(5) 0.050(2) Uani C ? C16B 0.4966(6) 0.7113(5) 0.6962(5) 0.051(2) Uani C ? C17B 0.5842(5) 0.6746(4) 0.7024(5) 0.045(2) Uani C ? C18B 0.6317(6) 0.6192(5) 0.7643(5) 0.062(2) Uani C ? C19B 0.7146(7) 0.5841(5) 0.7692(6) 0.071(3) Uani C ? C20B 0.7569(6) 0.6022(5) 0.7128(7) 0.072(3) Uani C ? C21B 0.7153(6) 0.6555(5) 0.6516(6) 0.060(2) Uani C ? C22B 0.6279(5) 0.6942(4) 0.6465(5) 0.050(2) Uani C ? C1Ch1 0.4809(8) -0.0209(5) 1.0111(5) 0.192(5) Uani C ? Cl1Ch1 0.4568(8) -0.0287(7) 0.9134(6) 0.212(5) Uani Cl ? Cl2Ch1 0.5137(9) 0.0732(5) 1.0402(7) 0.231(5) Uani Cl ? Cl3Ch1 0.3819(12) -0.0446(10) 1.0311(9) 0.364(9) Uani Cl ? C1Ch2 0.1118(12) -0.0129(12) 0.9886(7) 0.119(6) Uani C 0.25 Cl1Ch2 0.0291(15) -0.0144(12) 1.0323(10) 0.178(9) Uani Cl 0.25 Cl2Ch2 0.1172(17) 0.0790(17) 0.9534(17) 0.163(6) Uani Cl 0.25 Cl3Ch2 0.2200(13) -0.0374(10) 1.0550(13) 0.201(7) Uani Cl 0.25 C1Ch2' 0.1395(12) 0.0077(12) 0.9910(8) 0.134(5) Uani C 0.25 Cl1Ch2' 0.1230(18) 0.0021(11) 1.0780(10) 0.192(9) Uani Cl 0.25 Cl2Ch2' 0.0969(21) 0.0953(18) 0.9474(16) 0.171(7) Uani Cl 0.25 Cl3Ch2' 0.2577(13) 0.0010(15) 1.0063(15) 0.238(6) Uani Cl 0.25 HC1A 0.08436 0.08856 0.53314 0.039 Uani H ? HC2A -0.03944 0.20527 0.52380 0.043 Uani H ? HC5A 0.08885 0.08755 0.40402 0.040 Uani H ? HC6A 0.22218 0.19625 0.41431 0.041 Uani H ? HC9A -0.15629 0.29422 0.39433 0.048 Uani H ? HC11A -0.21525 0.39458 0.28100 0.062 Uani H ? HC12A -0.19468 0.45752 0.17299 0.068 Uani H ? HC13A -0.06586 0.41944 0.12966 0.061 Uani H ? HC14A 0.04767 0.32005 0.19886 0.052 Uani H ? HC16A 0.34548 0.28247 0.54446 0.047 Uani H ? HC18A 0.41226 0.38087 0.65860 0.063 Uani H ? HC19A 0.39474 0.44450 0.77018 0.069 Uani H ? HC20A 0.26639 0.41212 0.81280 0.063 Uani H ? HC21A 0.14737 0.31982 0.74189 0.055 Uani H ? HC1B 0.48638 0.89948 0.53684 0.044 Uani H ? HC2B 0.49902 0.78630 0.44023 0.048 Uani H ? HC5B 0.32212 0.89633 0.51887 0.045 Uani H ? HC6B 0.31103 0.77979 0.61245 0.049 Uani H ? HC9B 0.34943 0.70930 0.31327 0.054 Uani H ? HC11B 0.21466 0.61335 0.24228 0.067 Uani H ? HC12B 0.07034 0.54832 0.23259 0.072 Uani H ? HC13B -0.00850 0.57737 0.32420 0.071 Uani H ? HC14B 0.06547 0.66556 0.43344 0.065 Uani H ? HC16B 0.46365 0.69886 0.73446 0.051 Uani H ? HC18B 0.60223 0.60656 0.80485 0.062 Uani H ? HC19B 0.74628 0.54526 0.81259 0.071 Uani H ? HC20B 0.81895 0.57575 0.71708 0.072 Uani H ? HC21B 0.74615 0.66660 0.61169 0.060 Uani H ? H1Ch1 0.53450 -0.05818 1.04000 0.231 Uani H ? H1Ch2 0.09335 -0.05215 0.94400 0.098 Uani H 0.25 H1Ch2' 0.10434 -0.03706 0.95600 0.105 Uani H 0.25 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 _atom_site_aniso_type_symbol Br1A 0.0421(5) 0.0589(5) 0.0625(6) -0.0116(4) 0.0139(4) -0.0020(4) Br Br2A 0.0479(5) 0.0560(5) 0.0640(6) 0.0134(4) 0.0157(4) 0.0031(4) Br N1A 0.040(4) 0.053(4) 0.039(4) 0.002(3) 0.014(3) 0.005(3) N N2A 0.040(3) 0.055(4) 0.038(4) -0.004(3) 0.016(3) 0.002(3) N C1A 0.035(4) 0.047(4) 0.033(4) -0.004(3) 0.009(3) 0.000(3) C C2A 0.037(4) 0.045(4) 0.049(5) -0.005(3) 0.017(4) -0.009(3) C C3A 0.032(4) 0.046(4) 0.036(5) 0.001(3) 0.008(3) -0.004(3) C C4A 0.034(4) 0.043(4) 0.039(5) -0.001(3) 0.009(3) -0.007(3) C C5A 0.035(4) 0.044(4) 0.039(5) -0.003(3) 0.010(3) -0.008(3) C C6A 0.039(4) 0.045(4) 0.040(5) 0.007(3) 0.013(4) -0.002(3) C C7A 0.036(4) 0.051(4) 0.040(5) -0.003(3) 0.013(4) -0.004(3) C C8A 0.034(4) 0.051(4) 0.037(5) 0.000(3) 0.012(4) 0.002(3) C C9A 0.039(4) 0.055(4) 0.050(5) 0.006(3) 0.018(4) 0.000(4) C C10A 0.039(4) 0.049(4) 0.045(5) 0.004(3) 0.010(4) 0.001(4) C C11A 0.054(5) 0.063(5) 0.067(7) 0.012(4) 0.017(5) 0.007(4) C C12A 0.064(6) 0.064(6) 0.065(7) 0.016(4) 0.009(5) 0.015(5) C C13A 0.071(6) 0.063(5) 0.043(5) 0.004(4) 0.012(5) 0.006(4) C C14A 0.052(5) 0.057(5) 0.043(5) 0.001(4) 0.014(4) 0.006(4) C C15A 0.043(4) 0.046(4) 0.037(5) 0.002(3) 0.010(4) -0.003(3) C C16A 0.039(4) 0.058(4) 0.043(5) -0.004(3) 0.013(4) -0.003(4) C C17A 0.038(4) 0.054(4) 0.047(5) -0.009(3) 0.015(4) -0.008(4) C C18A 0.042(5) 0.072(5) 0.074(7) -0.013(4) 0.020(5) -0.021(5) C C19A 0.064(6) 0.074(6) 0.065(7) -0.018(5) 0.019(5) -0.032(5) C C20A 0.062(6) 0.069(5) 0.053(6) 0.003(4) 0.016(5) -0.017(4) C C21A 0.051(5) 0.065(5) 0.048(5) 0.002(4) 0.017(4) -0.007(4) C C22A 0.036(4) 0.059(5) 0.036(5) 0.004(3) 0.009(4) -0.001(3) C Br1B 0.0612(6) 0.0790(6) 0.0612(7) 0.0016(5) 0.0223(5) 0.0272(5) Br Br2B 0.0509(5) 0.0751(6) 0.0574(6) 0.0090(4) 0.0185(5) -0.0145(5) Br N1B 0.043(4) 0.058(4) 0.046(4) 0.000(3) 0.017(3) -0.005(3) N N2B 0.038(3) 0.050(3) 0.048(4) 0.004(3) 0.016(3) 0.008(3) N C1B 0.035(4) 0.052(4) 0.048(5) 0.002(3) 0.017(4) 0.009(4) C C2B 0.044(5) 0.059(5) 0.038(5) 0.007(4) 0.011(4) 0.007(4) C C3B 0.044(4) 0.055(4) 0.041(5) 0.011(4) 0.016(4) 0.010(4) C C4B 0.038(4) 0.049(4) 0.047(5) 0.008(3) 0.016(4) 0.002(3) C C5B 0.043(4) 0.051(4) 0.041(5) 0.010(3) 0.015(4) 0.002(3) C C6B 0.039(4) 0.058(5) 0.052(5) 0.002(3) 0.021(4) -0.001(4) C C7B 0.045(4) 0.048(4) 0.043(5) 0.002(3) 0.019(4) 0.003(3) C C8B 0.035(4) 0.049(4) 0.037(5) 0.002(3) 0.010(4) 0.003(3) C C9B 0.055(5) 0.066(5) 0.042(5) 0.007(4) 0.019(4) 0.001(4) C C10B 0.054(5) 0.050(4) 0.041(5) 0.012(4) 0.006(4) 0.004(4) C C11B 0.077(7) 0.060(5) 0.053(6) 0.016(5) 0.010(5) -0.005(4) C C12B 0.078(7) 0.057(5) 0.067(7) 0.006(5) 0.008(6) -0.004(5) C C13B 0.057(6) 0.071(6) 0.079(8) 0.004(5) 0.018(6) 0.001(5) C C14B 0.055(5) 0.063(5) 0.075(7) -0.012(4) 0.021(5) -0.018(5) C C15B 0.052(5) 0.053(5) 0.042(5) 0.006(4) 0.012(4) 0.003(4) C C16B 0.054(5) 0.059(5) 0.043(5) -0.001(4) 0.020(4) 0.004(4) C C17B 0.045(4) 0.049(4) 0.041(5) 0.000(3) 0.015(4) 0.006(3) C C18B 0.064(6) 0.057(5) 0.062(6) 0.003(4) 0.018(5) 0.015(4) C C19B 0.063(6) 0.058(5) 0.083(8) 0.005(5) 0.015(6) 0.023(5) C C20B 0.048(5) 0.048(5) 0.108(9) 0.011(4) 0.012(6) 0.015(5) C C21B 0.043(5) 0.055(5) 0.082(7) 0.006(4) 0.022(5) 0.011(5) C C22B 0.036(4) 0.044(4) 0.063(6) 0.000(3) 0.010(4) 0.002(4) C C1Ch1 0.187(8) 0.147(9) 0.191(9) 0.009(6) 0.003(7) -0.046(8) C Cl1Ch1 0.169(8) 0.210(9) 0.187(9) 0.044(6) -0.023(7) -0.068(8) Cl Cl2Ch1 0.212(9) 0.155(9) 0.261(9) 0.032(6) 0.006(8) -0.093(9) Cl Cl3Ch1 0.308(9) 0.453(9) 0.348(9) -0.159(9) 0.138(9) -0.204(9) Cl C1Ch2 0.156(9) 0.106(8) 0.108(6) 0.007(5) 0.060(6) 0.031(4) C Cl1Ch2 0.282(9) 0.202(9) 0.105(8) 0.012(9) 0.137(9) 0.005(8) Cl Cl2Ch2 0.206(9) 0.116(8) 0.143(7) -0.028(6) 0.032(6) 0.042(4) Cl Cl3Ch2 0.212(9) 0.126(9) 0.193(9) 0.018(8) -0.016(9) 0.014(7) Cl C1Ch2' 0.157(9) 0.112(8) 0.131(6) -0.001(6) 0.046(6) 0.031(4) C Cl1Ch2' 0.329(9) 0.135(8) 0.097(7) 0.023(9) 0.056(7) 0.020(5) Cl Cl2Ch2' 0.231(9) 0.110(8) 0.137(7) -0.018(6) 0.022(6) 0.041(4) Cl Cl3Ch2' 0.135(9) 0.229(9) 0.303(9) -0.034(7) 0.022(8) -0.001(9) Cl # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1A C2A 1.979(7) 1_555 1_555 no Br2A C6A 1.983(6) 1_555 1_555 no N1A C4A 1.316(9) 1_555 1_555 no N1A C15A 1.361(8) 1_555 1_555 no N2A C8A 1.297(9) 1_555 1_555 no N2A C22A 1.375(9) 1_555 1_555 no C1A C2A 1.553(9) 1_555 1_555 no C1A C5A 1.545(10) 1_555 1_555 no C1A C8A 1.506(9) 1_555 1_555 no C2A C3A 1.483(10) 1_555 1_555 no C3A C4A 1.409(9) 1_555 1_555 no C3A C9A 1.353(9) 1_555 1_555 no C4A C5A 1.512(9) 1_555 1_555 no C5A C6A 1.549(9) 1_555 1_555 no C6A C7A 1.489(9) 1_555 1_555 no C7A C8A 1.419(10) 1_555 1_555 no C7A C16A 1.364(9) 1_555 1_555 no C9A C10A 1.426(10) 1_555 1_555 no C10A C11A 1.426(10) 1_555 1_555 no C10A C15A 1.416(10) 1_555 1_555 no C11A C12A 1.342(12) 1_555 1_555 no C12A C13A 1.407(13) 1_555 1_555 no C13A C14A 1.384(10) 1_555 1_555 no C14A C15A 1.413(10) 1_555 1_555 no C16A C17A 1.417(10) 1_555 1_555 no C17A C18A 1.414(10) 1_555 1_555 no C17A C22A 1.416(10) 1_555 1_555 no C18A C19A 1.382(12) 1_555 1_555 no C19A C20A 1.373(12) 1_555 1_555 no C20A C21A 1.362(10) 1_555 1_555 no C21A C22A 1.411(10) 1_555 1_555 no Br1B C2B 1.988(7) 1_555 1_555 no Br2B C6B 1.984(8) 1_555 1_555 no N1B C4B 1.316(9) 1_555 1_555 no N1B C15B 1.377(9) 1_555 1_555 no N2B C8B 1.293(8) 1_555 1_555 no N2B C22B 1.381(9) 1_555 1_555 no C1B C2B 1.519(10) 1_555 1_555 no C1B C5B 1.546(9) 1_555 1_555 no C1B C8B 1.529(9) 1_555 1_555 no C2B C3B 1.495(10) 1_555 1_555 no C3B C4B 1.436(10) 1_555 1_555 no C3B C9B 1.372(10) 1_555 1_555 no C4B C5B 1.504(10) 1_555 1_555 no C5B C6B 1.529(10) 1_555 1_555 no C6B C7B 1.495(9) 1_555 1_555 no C7B C8B 1.425(10) 1_555 1_555 no C7B C16B 1.379(10) 1_555 1_555 no C9B C10B 1.411(11) 1_555 1_555 no C10B C11B 1.407(11) 1_555 1_555 no C10B C15B 1.437(11) 1_555 1_555 no C11B C12B 1.368(12) 1_555 1_555 no C12B C13B 1.399(13) 1_555 1_555 no C13B C14B 1.396(12) 1_555 1_555 no C14B C15B 1.402(10) 1_555 1_555 no C16B C17B 1.406(10) 1_555 1_555 no C17B C18B 1.431(10) 1_555 1_555 no C17B C22B 1.420(10) 1_555 1_555 no C18B C19B 1.337(12) 1_555 1_555 no C19B C20B 1.406(13) 1_555 1_555 no C20B C21B 1.385(11) 1_555 1_555 no C21B C22B 1.422(10) 1_555 1_555 no C1Ch1 Cl1Ch1 1.679(5) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4A N1A C15A 116.5(6) 1_555 1_555 1_555 no C8A N2A C22A 117.0(6) 1_555 1_555 1_555 no C2A C1A C5A 105.6(5) 1_555 1_555 1_555 no C2A C1A C8A 111.4(6) 1_555 1_555 1_555 no C5A C1A C8A 102.2(6) 1_555 1_555 1_555 no Br1A C2A C1A 109.4(4) 1_555 1_555 1_555 no Br1A C2A C3A 109.8(5) 1_555 1_555 1_555 no C1A C2A C3A 102.9(6) 1_555 1_555 1_555 no C2A C3A C4A 110.5(6) 1_555 1_555 1_555 no C2A C3A C9A 129.8(7) 1_555 1_555 1_555 no C4A C3A C9A 119.6(7) 1_555 1_555 1_555 no N1A C4A C3A 125.0(7) 1_555 1_555 1_555 no N1A C4A C5A 124.1(7) 1_555 1_555 1_555 no C3A C4A C5A 110.9(7) 1_555 1_555 1_555 no C1A C5A C4A 101.6(6) 1_555 1_555 1_555 no C1A C5A C6A 106.0(5) 1_555 1_555 1_555 no C4A C5A C6A 110.3(6) 1_555 1_555 1_555 no Br2A C6A C5A 110.2(4) 1_555 1_555 1_555 no Br2A C6A C7A 108.7(5) 1_555 1_555 1_555 no C5A C6A C7A 102.8(6) 1_555 1_555 1_555 no C6A C7A C8A 110.5(6) 1_555 1_555 1_555 no C6A C7A C16A 130.4(7) 1_555 1_555 1_555 no C8A C7A C16A 119.1(7) 1_555 1_555 1_555 no N2A C8A C1A 124.4(7) 1_555 1_555 1_555 no N2A C8A C7A 124.9(7) 1_555 1_555 1_555 no C1A C8A C7A 110.6(6) 1_555 1_555 1_555 no C3A C9A C10A 117.7(7) 1_555 1_555 1_555 no C9A C10A C11A 122.3(7) 1_555 1_555 1_555 no C9A C10A C15A 118.5(7) 1_555 1_555 1_555 no C11A C10A C15A 119.2(8) 1_555 1_555 1_555 no C10A C11A C12A 120.5(8) 1_555 1_555 1_555 no C11A C12A C13A 120.7(8) 1_555 1_555 1_555 no C12A C13A C14A 121.0(8) 1_555 1_555 1_555 no C13A C14A C15A 119.3(8) 1_555 1_555 1_555 no N1A C15A C10A 122.7(7) 1_555 1_555 1_555 no N1A C15A C14A 118.0(7) 1_555 1_555 1_555 no C10A C15A C14A 119.4(7) 1_555 1_555 1_555 no C7A C16A C17A 118.2(7) 1_555 1_555 1_555 no C16A C17A C18A 122.5(7) 1_555 1_555 1_555 no C16A C17A C22A 118.3(7) 1_555 1_555 1_555 no C18A C17A C22A 119.2(7) 1_555 1_555 1_555 no C17A C18A C19A 119.1(8) 1_555 1_555 1_555 no C18A C19A C20A 121.7(8) 1_555 1_555 1_555 no C19A C20A C21A 120.5(8) 1_555 1_555 1_555 no C20A C21A C22A 120.5(8) 1_555 1_555 1_555 no N2A C22A C17A 122.4(7) 1_555 1_555 1_555 no N2A C22A C21A 118.5(7) 1_555 1_555 1_555 no C17A C22A C21A 119.1(7) 1_555 1_555 1_555 no C4B N1B C15B 116.5(7) 1_555 1_555 1_555 no C8B N2B C22B 115.8(7) 1_555 1_555 1_555 no C2B C1B C5B 106.1(6) 1_555 1_555 1_555 no C2B C1B C8B 110.8(6) 1_555 1_555 1_555 no C5B C1B C8B 101.6(6) 1_555 1_555 1_555 no Br1B C2B C1B 110.2(5) 1_555 1_555 1_555 no Br1B C2B C3B 109.5(5) 1_555 1_555 1_555 no C1B C2B C3B 105.0(6) 1_555 1_555 1_555 no C2B C3B C4B 109.2(7) 1_555 1_555 1_555 no C2B C3B C9B 131.0(8) 1_555 1_555 1_555 no C4B C3B C9B 119.7(7) 1_555 1_555 1_555 no N1B C4B C3B 124.7(7) 1_555 1_555 1_555 no N1B C4B C5B 125.1(7) 1_555 1_555 1_555 no C3B C4B C5B 110.2(7) 1_555 1_555 1_555 no C1B C5B C4B 103.1(6) 1_555 1_555 1_555 no C1B C5B C6B 107.0(6) 1_555 1_555 1_555 no C4B C5B C6B 111.6(6) 1_555 1_555 1_555 no Br2B C6B C5B 109.6(5) 1_555 1_555 1_555 no Br2B C6B C7B 109.5(5) 1_555 1_555 1_555 no C5B C6B C7B 103.4(6) 1_555 1_555 1_555 no C6B C7B C8B 110.5(6) 1_555 1_555 1_555 no C6B C7B C16B 130.7(7) 1_555 1_555 1_555 no C8B C7B C16B 118.8(7) 1_555 1_555 1_555 no N2B C8B C1B 124.1(7) 1_555 1_555 1_555 no N2B C8B C7B 125.9(7) 1_555 1_555 1_555 no C1B C8B C7B 110.0(6) 1_555 1_555 1_555 no C3B C9B C10B 117.4(8) 1_555 1_555 1_555 no C9B C10B C11B 122.7(9) 1_555 1_555 1_555 no C9B C10B C15B 119.4(7) 1_555 1_555 1_555 no C11B C10B C15B 117.9(8) 1_555 1_555 1_555 no C10B C11B C12B 121.4(9) 1_555 1_555 1_555 no C11B C12B C13B 120.7(9) 1_555 1_555 1_555 no C12B C13B C14B 120.3(9) 1_555 1_555 1_555 no C13B C14B C15B 119.5(9) 1_555 1_555 1_555 no N1B C15B C10B 122.3(7) 1_555 1_555 1_555 no N1B C15B C14B 117.5(8) 1_555 1_555 1_555 no C10B C15B C14B 120.2(8) 1_555 1_555 1_555 no C7B C16B C17B 117.5(7) 1_555 1_555 1_555 no C16B C17B C18B 122.0(8) 1_555 1_555 1_555 no C16B C17B C22B 119.0(7) 1_555 1_555 1_555 no C18B C17B C22B 119.0(7) 1_555 1_555 1_555 no C17B C18B C19B 121.4(9) 1_555 1_555 1_555 no C18B C19B C20B 119.6(8) 1_555 1_555 1_555 no C19B C20B C21B 122.1(8) 1_555 1_555 1_555 no C20B C21B C22B 118.9(9) 1_555 1_555 1_555 no N2B C22B C17B 122.9(7) 1_555 1_555 1_555 no N2B C22B C21B 118.2(8) 1_555 1_555 1_555 no C17B C22B C21B 119.0(7) 1_555 1_555 1_555 no Cl1Ch1 C1Ch1 Cl2Ch1 109.4 1_555 1_555 1_555 no #===END