# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 154546 data_General _journal_coden_Cambridge 207 _audit_creation_date 'Mon Dec 11 22:34:22 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #--------------------------------------------------------------------------- #-- # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #--------------------------------------------------------------------------- #-- # SUBMISSION DETAILS _publ_contact_author_name ' Prof. Masahiko Iyoda ' _publ_contact_author_address ; Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, Hachioji, Tokyo 192-0397, Japan ; _publ_contact_author_email ' iyoda-masahiko@c.metro-u.ac.jp' _publ_contact_author_fax ' +81-426-77-2525 ' _publ_contact_author_phone ' +81-426-77-2547 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Chem. Soc., Perkin Trans. 1 ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #--------------------------------------------------------------------------- #-- # TITLE AND AUTHOR LIST _publ_section_title ; Synthesis of biphenylenes and tetraphenylenes using copper-catalyzed coupling of arylzinc intermediates ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Hasegawa, Masashi' 'Humayun Kabir, S. M.' 'Iyoda, Masahiko' 'Kuwatani, Yoshiyuki' 'Matsuyama, Haruo' 'Yoshida, Masato' _publ_section_synopsis ; ENTER SYNOPSIS ; #--------------------------------------------------------------------------- #-- # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_figure_captions ; Figure 1. ORTEP Drawing of 28 ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #--------------------------------------------------------------------------- #-- data_tetrabromo-tetraphenylene _database_code_CSD 154546 #--------------------------------------------------------------------------- #-- # CHEMICAL DATA _chemical_formula_sum 'C24 H12 Br4 ' _chemical_formula_moiety 'C24 H12 Br4 ' _chemical_formula_weight 619.97 _chemical_melting_point mp 306.5-308 C sublimed #--------------------------------------------------------------------------- #-- # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 9.148(4) _cell_length_b 14.796(4) _cell_length_c 16.223(4) _cell_angle_alpha 90 _cell_angle_beta 104.75(2) _cell_angle_gamma 90 _cell_volume 2123(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.2 _cell_measurement_theta_max 14.8 _cell_measurement_temperature 296.2 #--------------------------------------------------------------------------- #-- _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.160 _exptl_crystal_size_rad 0.20 x 0.16 x 0.25 mm _exptl_crystal_density_diffrn 1.939 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 7.611 _exptl_absorpt_correction_type none #--------------------------------------------------------------------------- #-- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 5180 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_theta_max ? _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.36 #--------------------------------------------------------------------------- #-- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 0 _reflns_number_gt 1689 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_ref 0.0358 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1689 _refine_ls_number_parameters 254 _refine_ls_goodness_of_fit_ref 1.238 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.35 _refine_diff_density_min -0.33 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0062(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Br' 'Br' -0.290 2.459 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #--------------------------------------------------------------------------- #-- # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br(1) Br 0.1742(1) 0.12597(7) 0.20271(6) 0.0611(3) Uani 1.00 d . . . Br(2) Br 0.8677(1) 0.42320(7) 0.49395(7) 0.0744(4) Uani 1.00 d . . . Br(3) Br 0.8901(1) 0.18407(7) 0.57854(8) 0.0832(4) Uani 1.00 d . . . Br(4) Br 0.0537(1) 0.33452(7) 0.30939(7) 0.0678(4) Uani 1.00 d . . . C(1) C 0.3366(8) 0.2047(5) 0.3610(5) 0.031(2) Uani 1.00 d . . . C(2) C 0.2638(9) 0.1294(6) 0.3224(5) 0.040(3) Uani 1.00 d . . . C(3) C 0.2443(9) 0.0518(5) 0.3668(6) 0.044(3) Uani 1.00 d . . . C(4) C 0.2988(10) 0.0512(6) 0.4534(6) 0.054(3) Uani 1.00 d . . . C(5) C 0.3757(10) 0.1245(6) 0.4948(5) 0.049(3) Uani 1.00 d . . . C(6) C 0.3958(9) 0.2019(6) 0.4500(5) 0.038(3) Uani 1.00 d . . . C(7) C 0.4784(9) 0.2817(5) 0.4943(5) 0.038(3) Uani 1.00 d . . . C(8) C 0.417(1) 0.3325(7) 0.5494(6) 0.055(3) Uani 1.00 d . . . C(9) C 0.489(1) 0.4082(7) 0.5887(6) 0.060(4) Uani 1.00 d . . . C(10) C 0.626(1) 0.4334(6) 0.5729(6) 0.057(3) Uani 1.00 d . . . C(11) C 0.6870(10) 0.3829(6) 0.5197(5) 0.044(3) Uani 1.00 d . . . C(12) C 0.6173(9) 0.3050(6) 0.4802(5) 0.038(3) Uani 1.00 d . . . C(13) C 0.6878(9) 0.2475(5) 0.4250(6) 0.041(3) Uani 1.00 d . . . C(14) C 0.811(1) 0.1936(6) 0.4582(6) 0.054(3) Uani 1.00 d . . . C(15) C 0.884(1) 0.1444(7) 0.4077(8) 0.066(4) Uani 1.00 d . . . C(16) C 0.831(1) 0.1515(7) 0.3201(8) 0.075(4) Uani 1.00 d . . . C(17) C 0.706(1) 0.2035(7) 0.2832(6) 0.056(3) Uani 1.00 d . . . C(18) C 0.6336(10) 0.2500(6) 0.3359(6) 0.042(3) Uani 1.00 d . . . C(19) C 0.5011(9) 0.3080(6) 0.2973(5) 0.039(3) Uani 1.00 d . . . C(20) C 0.514(1) 0.3832(6) 0.2490(6) 0.050(3) Uani 1.00 d . . . C(21) C 0.394(1) 0.4403(6) 0.2161(6) 0.056(3) Uani 1.00 d . . . C(22) C 0.257(1) 0.4226(6) 0.2330(6) 0.053(3) Uani 1.00 d . . . C(23) C 0.2399(10) 0.3479(6) 0.2801(5) 0.045(3) Uani 1.00 d . . . C(24) C 0.3591(10) 0.2874(5) 0.3128(5) 0.038(3) Uani 1.00 d . . . H(1) H 0.1943 0.0003 0.3376 0.0533 Uiso 1.00 calc . . . H(2) H 0.2834 -0.0002 0.4852 0.0646 Uiso 1.00 calc . . . H(3) H 0.4157 0.1225 0.5549 0.0591 Uiso 1.00 calc . . . H(4) H 0.3241 0.3146 0.5600 0.0657 Uiso 1.00 calc . . . H(5) H 0.4466 0.4428 0.6260 0.0724 Uiso 1.00 calc . . . H(6) H 0.6768 0.4859 0.5993 0.0682 Uiso 1.00 calc . . . H(7) H 0.9680 0.1070 0.4326 0.0797 Uiso 1.00 calc . . . H(8) H 0.8816 0.1199 0.2845 0.0896 Uiso 1.00 calc . . . H(9) H 0.6697 0.2073 0.2230 0.0677 Uiso 1.00 calc . . . H(10) H 0.6095 0.3960 0.2381 0.0599 Uiso 1.00 calc . . . H(11) H 0.4062 0.4909 0.1823 0.0674 Uiso 1.00 calc . . . H(12) H 0.1737 0.4621 0.2121 0.0636 Uiso 1.00 calc . . . 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 Br(1) 0.0728(8) 0.0651(7) 0.0435(6) -0.0172(6) 0.0113(5) -0.0155(5) Br(2) 0.0688(8) 0.0621(8) 0.0893(9) -0.0341(6) 0.0146(7) -0.0042(6) Br(3) 0.0728(8) 0.0638(8) 0.0898(9) -0.0075(6) -0.0221(7) 0.0187(7) Br(4) 0.0524(7) 0.0654(8) 0.0861(8) 0.0044(6) 0.0188(6) 0.0055(6) C(1) 0.022(5) 0.035(5) 0.035(5) -0.005(4) 0.002(4) -0.001(4) C(2) 0.034(5) 0.046(6) 0.039(5) -0.004(4) 0.008(4) 0.002(5) C(3) 0.039(6) 0.038(6) 0.052(6) -0.010(4) 0.005(5) -0.008(5) C(4) 0.045(6) 0.036(6) 0.077(8) -0.005(5) 0.009(6) 0.017(5) C(5) 0.049(6) 0.057(7) 0.036(5) -0.011(5) 0.001(4) 0.018(5) C(6) 0.033(5) 0.045(6) 0.035(5) -0.008(4) 0.009(4) 0.000(5) C(7) 0.039(6) 0.042(6) 0.030(5) -0.004(4) 0.003(4) 0.005(4) C(8) 0.070(7) 0.061(7) 0.035(6) -0.001(6) 0.017(5) 0.004(5) C(9) 0.082(9) 0.058(7) 0.045(6) -0.010(6) 0.023(6) -0.009(5) C(10) 0.084(8) 0.044(6) 0.033(6) 0.001(6) -0.004(6) -0.009(5) C(11) 0.051(6) 0.043(6) 0.033(5) -0.014(5) 0.003(5) 0.013(5) C(12) 0.048(6) 0.037(5) 0.028(5) -0.007(5) 0.008(4) 0.000(4) C(13) 0.033(6) 0.033(5) 0.057(7) -0.017(4) 0.009(5) 0.000(5) C(14) 0.043(6) 0.042(6) 0.067(7) -0.010(5) -0.002(5) 0.005(5) C(15) 0.043(7) 0.047(7) 0.11(1) -0.012(5) 0.029(7) -0.008(7) C(16) 0.078(9) 0.047(7) 0.12(1) -0.020(6) 0.059(8) -0.028(7) C(17) 0.047(7) 0.057(7) 0.076(8) -0.016(5) 0.036(6) -0.017(6) C(18) 0.037(6) 0.044(6) 0.048(6) -0.018(5) 0.015(5) -0.005(5) C(19) 0.048(6) 0.047(6) 0.027(5) -0.020(5) 0.018(5) -0.019(5) C(20) 0.066(7) 0.054(6) 0.032(5) -0.024(6) 0.018(5) -0.009(5) C(21) 0.087(9) 0.042(6) 0.041(6) -0.004(6) 0.018(6) 0.003(5) C(22) 0.058(7) 0.052(6) 0.039(6) -0.001(5) -0.007(5) -0.004(5) C(23) 0.054(6) 0.044(6) 0.033(5) -0.006(5) 0.004(5) 0.001(5) C(24) 0.047(6) 0.032(5) 0.033(5) -0.007(4) 0.004(4) -0.010(4) #--------------------------------------------------------------------------- #-- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #--------------------------------------------------------------------------- #-- _geom_special_details ; ? ; 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 Br(1) C(2) 1.906(8) . . yes Br(2) C(11) 1.901(8) . . yes Br(3) C(14) 1.908(9) . . yes Br(4) C(23) 1.892(9) . . yes C(1) C(2) 1.37(1) . . yes C(1) C(6) 1.409(10) . . yes C(1) C(24) 1.49(1) . . yes C(2) C(3) 1.39(1) . . yes C(3) C(4) 1.37(1) . . yes C(4) C(5) 1.37(1) . . yes C(5) C(6) 1.39(1) . . yes C(6) C(7) 1.49(1) . . yes C(7) C(8) 1.39(1) . . yes C(7) C(12) 1.39(1) . . yes C(8) C(9) 1.37(1) . . yes C(9) C(10) 1.39(1) . . yes C(10) C(11) 1.37(1) . . yes C(11) C(12) 1.39(1) . . yes C(12) C(13) 1.50(1) . . yes C(13) C(14) 1.37(1) . . yes C(13) C(18) 1.40(1) . . yes C(14) C(15) 1.39(1) . . yes C(15) C(16) 1.38(1) . . yes C(16) C(17) 1.38(1) . . yes C(17) C(18) 1.39(1) . . yes C(18) C(19) 1.49(1) . . yes C(19) C(20) 1.38(1) . . yes C(19) C(24) 1.42(1) . . yes C(20) C(21) 1.38(1) . . yes C(21) C(22) 1.38(1) . . yes C(22) C(23) 1.37(1) . . yes C(23) C(24) 1.41(1) . . yes #--------------------------------------------------------------------------- #-- 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 C(2) C(1) C(6) 117.5(7) . 1_555 1_555 yes C(2) C(1) C(24) 123.0(7) . 1_555 1_555 yes C(6) C(1) C(24) 119.5(7) . 1_555 1_555 yes Br(1) C(2) C(1) 121.5(6) . 1_555 1_555 yes Br(1) C(2) C(3) 115.3(6) . 1_555 1_555 yes C(1) C(2) C(3) 123.2(8) . 1_555 1_555 yes C(2) C(3) C(4) 118.4(8) . 1_555 1_555 yes C(3) C(4) C(5) 120.4(8) . 1_555 1_555 yes C(4) C(5) C(6) 120.9(8) . 1_555 1_555 yes C(1) C(6) C(5) 119.5(8) . 1_555 1_555 yes C(1) C(6) C(7) 119.2(7) . 1_555 1_555 yes C(5) C(6) C(7) 121.4(8) . 1_555 1_555 yes C(6) C(7) C(8) 120.2(8) . 1_555 1_555 yes C(6) C(7) C(12) 119.4(8) . 1_555 1_555 yes C(8) C(7) C(12) 120.4(8) . 1_555 1_555 yes C(7) C(8) C(9) 121.1(9) . 1_555 1_555 yes C(8) C(9) C(10) 118.9(9) . 1_555 1_555 yes C(9) C(10) C(11) 120.1(9) . 1_555 1_555 yes Br(2) C(11) C(10) 119.2(7) . 1_555 1_555 yes Br(2) C(11) C(12) 118.7(7) . 1_555 1_555 yes C(10) C(11) C(12) 122.1(9) . 1_555 1_555 yes C(7) C(12) C(11) 117.4(8) . 1_555 1_555 yes C(7) C(12) C(13) 120.6(8) . 1_555 1_555 yes C(11) C(12) C(13) 122.0(8) . 1_555 1_555 yes C(12) C(13) C(14) 122.0(9) . 1_555 1_555 yes C(12) C(13) C(18) 120.6(8) . 1_555 1_555 yes C(14) C(13) C(18) 117.3(9) . 1_555 1_555 yes Br(3) C(14) C(13) 120.3(8) . 1_555 1_555 yes Br(3) C(14) C(15) 116.7(8) . 1_555 1_555 yes C(13) C(14) C(15) 122.9(9) . 1_555 1_555 yes C(14) C(15) C(16) 118.1(10) . 1_555 1_555 yes C(15) C(16) C(17) 121.4(10) . 1_555 1_555 yes C(16) C(17) C(18) 118.7(10) . 1_555 1_555 yes C(13) C(18) C(17) 121.5(9) . 1_555 1_555 yes C(13) C(18) C(19) 119.0(8) . 1_555 1_555 yes C(17) C(18) C(19) 119.5(8) . 1_555 1_555 yes C(18) C(19) C(20) 121.5(8) . 1_555 1_555 yes C(18) C(19) C(24) 119.2(8) . 1_555 1_555 yes C(20) C(19) C(24) 119.3(8) . 1_555 1_555 yes C(19) C(20) C(21) 122.3(9) . 1_555 1_555 yes C(20) C(21) C(22) 118.9(9) . 1_555 1_555 yes C(21) C(22) C(23) 120.0(9) . 1_555 1_555 yes Br(4) C(23) C(22) 117.3(7) . 1_555 1_555 yes Br(4) C(23) C(24) 119.9(7) . 1_555 1_555 yes C(22) C(23) C(24) 122.5(9) . 1_555 1_555 yes C(1) C(24) C(19) 121.5(8) . 1_555 1_555 yes C(1) C(24) C(23) 121.5(8) . 1_555 1_555 yes C(19) C(24) C(23) 117.0(8) . 1_555 1_555 yes #--------------------------------------------------------------------------- #-- 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 Br(1) C(2) C(1) C(6) 178.3(6) 1_555 1_555 1_555 1_555 yes Br(1) C(2) C(1) C(24) -3(1) 1_555 1_555 1_555 1_555 yes Br(1) C(2) C(3) C(4) -176.7(7) 1_555 1_555 1_555 1_555 yes Br(2) C(11) C(10) C(9) 176.2(7) 1_555 1_555 1_555 1_555 yes Br(2) C(11) C(12) C(7) -174.3(6) 1_555 1_555 1_555 1_555 yes Br(2) C(11) C(12) C(13) 5(1) 1_555 1_555 1_555 1_555 yes Br(3) C(14) C(13) C(12) 4(1) 1_555 1_555 1_555 1_555 yes Br(3) C(14) C(13) C(18) -178.8(6) 1_555 1_555 1_555 1_555 yes Br(3) C(14) C(15) C(16) -178.7(7) 1_555 1_555 1_555 1_555 yes Br(4) C(23) C(22) C(21) 174.3(7) 1_555 1_555 1_555 1_555 yes Br(4) C(23) C(24) C(1) 8(1) 1_555 1_555 1_555 1_555 yes Br(4) C(23) C(24) C(19) -172.2(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 0(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 0(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(7) C(8) 112.3(9) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(7) C(12) -67(1) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(19) C(18) -5(1) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(19) C(20) 177.0(7) 1_555 1_555 1_555 1_555 yes C(1) C(24) C(23) C(22) -177.6(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) -1(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(7) 178.9(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(24) C(19) -103.8(9) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(24) C(23) 75(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -2(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 0(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(24) 179.2(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 1(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 179.8(8) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(1) C(24) -179.6(8) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -67(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(12) 112.2(10) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(24) C(19) 74.5(10) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(24) C(23) -106.3(9) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -177.9(8) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(12) C(11) 176.8(7) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(12) C(13) -3(1) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(1) C(24) 0(1) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 0(1) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) 2(1) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(13) C(14) -107.1(10) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(13) C(18) 75(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) -3(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(13) 176.4(8) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 0(1) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) 2(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 0(1) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -177.2(8) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 72(1) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(18) -104.4(9) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -175.6(8) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(18) C(17) 174.1(8) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(18) C(19) -2(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(17) C(16) 2(1) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(19) C(20) 113.1(9) 1_555 1_555 1_555 1_555 yes C(13) C(18) C(19) C(24) -64(1) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(18) C(17) -3(1) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(18) C(19) -179.6(7) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) -2(1) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) 1(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0(1) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 178.5(8) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -63(1) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(24) 118.6(9) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -176.9(8) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(24) C(23) 175.6(7) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 1(1) 1_555 1_555 1_555 1_555 yes C(19) C(24) C(23) C(22) 1(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) C(24) C(23) -2(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -1(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(19) C(24) 0(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 0(1) 1_555 1_555 1_555 1_555 yes #--------------------------------------------------------------------------- #-- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Br(2) Br(2) 3.289(2) . 3_766 ? Br(4) C(16) 3.420(10) . 1_455 ? C(9) C(10) 3.47(1) . 3_666 ? C(10) C(10) 3.47(2) . 3_666 ? C(16) C(22) 3.53(1) . 2_645 ? #--------------------------------------------------------------------------- #--