Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Ma, Shengming' 'Wu, Shulin' _publ_contact_author_name 'Dr Shengming Ma' _publ_contact_author_address ; Dr Shengming Ma Lab of Organometallic Chem, Shanghai Inst of Organic Chemistry Chinese Academy of Sciences 354 Fenglin Lu Shanghai 200032 CHINA ; _publ_contact_author_email ? data_master_file_afc7*.xtl _database_code_CSD 152077 #-----------------------------------------------------------------------= #------ _audit_creation_date 'Mon Mar 7 11:10:32 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #-----------------------------------------------------------------------= #------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan: PROCESS (MSC)' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan: LS (MSC)' _computing_publication_material 'teXsan: FINISH (MSC)' #-----------------------------------------------------------------------= #------ _cell_length_a 10.195(1) _cell_length_b 17.967(5) _cell_length_c 7.077(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1296.3(4) _cell_formula_units_Z 4.00 _cell_measurement_temperature 20.0 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 18.45 _cell_measurement_theta_max 25.27 #-----------------------------------------------------------------------= #------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' #-----------------------------------------------------------------------= #------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid ? _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.553 _exptl_crystal_density_measured ? _exptl_crystal_F000 608.00 _exptl_absorpt_coefficient_mu_cm 31.702 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_descript psi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.654 #-----------------------------------------------------------------------= #------ _diffrn_special_details none _diffrn_ambient_temperature 20.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC7R' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_\% 1.45 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3404 _diffrn_reflns_av_R_equivalents 7.69 _diffrn_reflns_av_sigmaI/Inet ? _diffrn_reflns_h_min -12 _diffrn_reflns_h_max 13 _diffrn_reflns_k_min -21 _diffrn_reflns_k_max 21 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 0 _diffrn_theta_min ? _diffrn_theta_max 27.4933 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_11 0.09202 _diffrn_orient_matrix_12 -0.01607 _diffrn_orient_matrix_13 0.02720 _diffrn_orient_matrix_21 0.03066 _diffrn_orient_matrix_22 0.05252 _diffrn_orient_matrix_23 -0.01528 _diffrn_orient_matrix_31 -0.01465 _diffrn_orient_matrix_32 0.00900 _diffrn_orient_matrix_33 0.13781 #-----------------------------------------------------------------------= #------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 60 0.003 0.002 'International Tables' H 0 44 0.000 0.000 'International Tables' O 0 8 0.011 0.006 'International Tables' Br 0 4 -0.290 2.459 'International Tables' #-----------------------------------------------------------------------= #------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Br 0.69365(5) 0.93989(3) 0.09992(9) 0.0660 Uij ? ? O1 0.3701(3) 1.0749(1) 0.1168(5) 0.0474 Uij ? ? O2 0.2569(3) 1.0425(2) 0.3729(6) 0.0716 Uij ? ? C1 0.3502(4) 1.0335(2) 0.2742(8) 0.0504 Uij ? ? C2 0.4607(4) 0.9805(2) 0.2961(8) 0.0487 Uij ? ? C3 0.5393(4) 0.9921(2) 0.1521(6) 0.0433 Uij ? ? C4 0.4908(4) 1.0512(2) 0.0220(6) 0.0422 Uij ? ? C5 0.5762(4) 1.1192(2) -0.0091(6) 0.0403 Uij ? ? C6 0.6670(5) 1.1385(2) 0.1247(7) 0.0514 Uij ? ? C7 0.7420(5) 1.2034(3) 0.1025(9) 0.0613 Uij ? ? C8 0.7251(5) 1.2479(3) -0.0465(9) 0.0616 Uij ? ? C9 0.6326(4) 1.2308(2) -0.1877(7) 0.0487 Uij ? ? C10 0.6139(5) 1.2774(3) -0.3457(8) 0.0631 Uij ? ? C11 0.5286(6) 1.2593(3) -0.4850(9) 0.0709 Uij ? ? C12 0.4549(6) 1.1930(3) -0.4708(8) 0.0640 Uij ? ? C13 0.4669(5) 1.1479(2) -0.3178(7) 0.0484 Uij ? ? C14 0.5557(4) 1.1643(2) -0.1708(6) 0.0368 Uij ? ? C15 0.4677(6) 0.9267(3) 0.4581(9) 0.0728 Uij ? ? H1 0.4613 1.0305 -0.1002 0.0452 Uij ? ? H2 0.6684 1.1093 0.2335 0.0509 Uij ? ? H3 0.8020 1.2129 0.1926 0.0491 Uij ? ? H4 0.7793 1.2907 -0.0709 0.0666 Uij ? ? H5 0.6620 1.3225 -0.3545 0.0709 Uij ? ? H6 0.5188 1.2910 -0.5913 0.1030 Uij ? ? H7 0.4046 1.1781 -0.5729 0.0696 Uij ? ? H8 0.4080 1.1062 -0.3014 0.0414 Uij ? ? H9 0.3976 0.8929 0.4511 0.1359 Uij ? ? H10 0.5491 0.9009 0.4536 0.0988 Uij ? ? H11 0.4631 0.9541 0.5739 0.0902 Uij ? ? 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 0.0615(3) 0.0543(3) 0.0822(4) 0.0197(2) 0.0141(3) 0.0015(3) O1 0.037(1) 0.037(1) 0.068(2) -0.001(1) -0.004(2) 0.008(2) O2 0.051(2) 0.054(2) 0.110(3) 0.005(2) 0.029(2) 0.016(2) C1 0.041(2) 0.035(2) 0.075(4) -0.004(2) 0.004(3) 0.007(2) C2 0.046(2) 0.035(2) 0.065(3) 0.002(2) 0.005(2) 0.004(2) C3 0.044(2) 0.033(2) 0.053(3) 0.003(2) 0.001(2) 0.000(2) C4 0.042(2) 0.038(2) 0.047(2) -0.004(2) -0.006(2) -0.002(2) C5 0.037(2) 0.035(2) 0.048(3) 0.000(2) 0.000(2) -0.007(2) C6 0.058(3) 0.048(2) 0.049(3) -0.004(2) -0.010(2) 0.000(2) C7 0.052(2) 0.058(3) 0.074(3) -0.012(2) -0.020(3) -0.008(3) C8 0.053(3) 0.038(2) 0.094(5) -0.013(2) 0.010(3) -0.012(3) C9 0.044(2) 0.034(2) 0.068(3) 0.000(2) 0.010(2) -0.001(2) C10 0.062(3) 0.042(2) 0.085(4) 0.001(2) 0.022(3) 0.012(3) C11 0.081(4) 0.062(4) 0.069(4) 0.017(3) 0.015(3) 0.022(3) C12 0.072(3) 0.063(3) 0.058(3) 0.010(3) -0.007(3) 0.003(3) C13 0.050(3) 0.045(2) 0.050(3) 0.003(2) -0.006(2) -0.002(2) C14 0.034(2) 0.033(2) 0.043(2) 0.005(2) 0.005(2) -0.003(2) C15 0.073(3) 0.061(3) 0.084(4) 0.012(3) 0.017(3) 0.029(3) #----------------------------------------------------------------------- #------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method = Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef 22.24399 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2541 _refine_ls_number_parameters 164 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0460 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0520 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.870 _refine_ls_shift/esd_max 0.0010 _refine_ls_shift/esd_mean ? _refine_diff_density_min 0.50370 _refine_diff_density_max -1.78400 #-----------------------------------------------------------------------= #------ _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 C(3) 1.869(4) ? ? yes O(1) C(1) 1.355(6) ? ? yes O(1) C(4) 1.465(5) ? ? yes O(2) C(1) 1.191(6) ? ? yes C(1) C(2) 1.484(6) ? ? yes C(2) C(3) 1.313(6) ? ? yes C(2) C(15) 1.501(7) ? ? yes C(3) C(4) 1.490(6) ? ? yes C(4) C(5) 1.516(6) ? ? yes C(5) C(6) 1.369(6) ? ? yes C(5) C(14) 1.417(6) ? ? yes C(6) C(7) 1.403(6) ? ? yes C(7) C(8) 1.335(8) ? ? yes C(8) C(9) 1.408(7) ? ? yes C(9) C(10) 1.410(7) ? ? yes C(9) C(14) 1.436(6) ? ? yes C(10) C(11) 1.355(8) ? ? yes C(11) C(12) 1.412(8) ? ? yes C(12) C(13) 1.359(7) ? ? yes C(13) C(14) 1.410(6) ? ? 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_bond_publ_flag C(1) O(1) C(4) 110.1(3) ? ? ? yes O(1) C(1) O(2) 121.9(4) ? ? ? yes O(1) C(1) C(2) 109.0(4) ? ? ? yes O(2) C(1) C(2) 129.2(5) ? ? ? yes C(1) C(2) C(3) 106.3(4) ? ? ? yes C(1) C(2) C(15) 121.9(4) ? ? ? yes C(3) C(2) C(15) 131.8(4) ? ? ? yes Br C(3) C(2) 126.0(3) ? ? ? yes Br C(3) C(4) 121.0(3) ? ? ? yes C(2) C(3) C(4) 113.0(4) ? ? ? yes O(1) C(4) C(3) 101.7(3) ? ? ? yes O(1) C(4) C(5) 108.3(3) ? ? ? yes C(3) C(4) C(5) 118.2(4) ? ? ? yes C(4) C(5) C(6) 119.5(4) ? ? ? yes C(4) C(5) C(14) 119.5(4) ? ? ? yes C(6) C(5) C(14) 120.9(4) ? ? ? yes C(5) C(6) C(7) 120.1(4) ? ? ? yes C(6) C(7) C(8) 121.1(5) ? ? ? yes C(7) C(8) C(9) 121.1(4) ? ? ? yes C(8) C(9) C(10) 121.6(4) ? ? ? yes C(8) C(9) C(14) 119.2(4) ? ? ? yes C(10) C(9) C(14) 119.2(4) ? ? ? yes C(9) C(10) C(11) 121.4(5) ? ? ? yes C(10) C(11) C(12) 119.5(5) ? ? ? yes C(11) C(12) C(13) 120.9(5) ? ? ? yes C(12) C(13) C(14) 121.4(4) ? ? ? yes C(5) C(14) C(9) 117.5(4) ? ? ? yes C(5) C(14) C(13) 124.8(4) ? ? ? yes C(9) C(14) C(13) 117.6(4) ? ? ? yes #-----------------------------------------------------------------------= data_master_file_afc7*.xt2 _database_code_CSD 152078 #-----------------------------------------------------------------------= #------ _audit_creation_date 'Mon Mar 14 09:12:06 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #-----------------------------------------------------------------------= #------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan: PROCESS (MSC)' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan: LS (MSC)' _computing_publication_material 'teXsan: FINISH (MSC)' #-----------------------------------------------------------------------= #------ _cell_length_a 14.930(3) _cell_length_b 8.189(3) _cell_length_c 9.953(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1216.9(9) _cell_formula_units_Z 4.00 _cell_measurement_temperature 20.0 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 18.96 _cell_measurement_theta_max 21.43 #-----------------------------------------------------------------------= #------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2 ' _symmetry_Int_Tables_number 18 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, +z' '1/2+x,1/2-y, -z' '1/2-x,1/2+y, -z' #-----------------------------------------------------------------------= #------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid ? _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_measured ? _exptl_crystal_F000 536.00 _exptl_absorpt_coefficient_mu_cm 33.632 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_descript psi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.906 #-----------------------------------------------------------------------= #------ _diffrn_special_details none _diffrn_ambient_temperature 20.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC7R' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_\% -3.87 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3280 _diffrn_reflns_av_R_equivalents 4.27 _diffrn_reflns_av_sigmaI/Inet ? _diffrn_reflns_h_min -19 _diffrn_reflns_h_max 19 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 0 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 0 _diffrn_theta_min ? _diffrn_theta_max 27.4977 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_11 -0.01444 _diffrn_orient_matrix_12 -0.00877 _diffrn_orient_matrix_13 0.09784 _diffrn_orient_matrix_21 0.06469 _diffrn_orient_matrix_22 -0.01986 _diffrn_orient_matrix_23 0.02028 _diffrn_orient_matrix_31 0.00964 _diffrn_orient_matrix_32 0.12017 _diffrn_orient_matrix_33 0.01050 #-----------------------------------------------------------------------= #------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 44 0.003 0.002 'International Tables' H 0 68 0.000 0.000 'International Tables' O 0 8 0.011 0.006 'International Tables' Br 0 4 -0.290 2.459 'International Tables' #-----------------------------------------------------------------------= #------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Br -0.13079(3) -1.04838(5) -0.83884(5) 0.0506 Uij ? ? O1 -0.1264(3) -0.4171(4) -0.7906(4) 0.0787 Uij ? ? O2 -0.1766(2) -0.5770(3) -0.9556(3) 0.0563 Uij ? ? C1 -0.1374(3) -0.5523(5) -0.8329(5) 0.0576 Uij ? ? C2 -0.1136(3) -0.7115(6) -0.7733(5) 0.0493 Uij ? ? C3 -0.1394(3) -0.8237(5) -0.8606(5) 0.0453 Uij ? ? C4 -0.1806(3) -0.7516(5) -0.9836(5) 0.0476 Uij ? ? C5 -0.0702(4) -0.7230(7) -0.6388(5) 0.0673 Uij ? ? C6 -0.1344(3) -0.7857(6) -1.1161(5) 0.0534 Uij ? ? C7 -0.0340(3) -0.7484(6) -1.1137(5) 0.0532 Uij ? ? C8 0.0093(4) -0.7466(7) -1.2521(5) 0.0614 Uij ? ? C9 0.1094(4) -0.7089(7) -1.2479(6) 0.0714 Uij ? ? C10 0.1551(5) -0.6907(10) -1.3845(7) 0.0964 Uij ? ? C11 0.1694(6) -0.847(1) -1.4528(8) 0.1439 Uij ? ? H1 -0.2470 -0.8005 -0.9671 0.0352 Uij ? ? H2 -0.0262 -0.8117 -0.6404 0.0866 Uij ? ? H3 -0.0403 -0.6263 -0.6168 0.0869 Uij ? ? H4 -0.1133 -0.7498 -0.5725 0.1598 Uij ? ? H5 -0.1782 -0.7142 -1.1697 0.0869 Uij ? ? H6 -0.1454 -0.9117 -1.1021 0.0869 Uij ? ? H7 -0.0223 -0.6491 -1.0697 0.0869 Uij ? ? H8 -0.0041 -0.8353 -1.0607 0.0691 Uij ? ? H9 -0.0189 -0.6641 -1.3028 0.0869 Uij ? ? H10 -0.0016 -0.8506 -1.2944 0.0691 Uij ? ? H11 0.1202 -0.6204 -1.1956 0.0869 Uij ? ? H12 0.1379 -0.8068 -1.2034 0.0827 Uij ? ? H13 0.2103 -0.6372 -1.3772 0.1204 Uij ? ? H14 0.1164 -0.6309 -1.4437 0.1204 Uij ? ? H15 0.1172 -0.8942 -1.4636 0.1598 Uij ? ? H16 0.1993 -0.8171 -1.5351 0.0827 Uij ? ? H17 0.2108 -0.9011 -1.3964 0.1598 Uij ? ? 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 0.0539(3) 0.0356(2) 0.0624(3) -0.0010(2) -0.0003(3) 0.0028(2) O1 0.115(3) 0.036(2) 0.085(3) 0.001(2) -0.009(3) -0.010(2) O2 0.059(2) 0.040(2) 0.069(2) 0.007(1) -0.004(2) 0.004(2) C1 0.061(3) 0.044(2) 0.067(3) 0.001(2) 0.002(3) -0.005(2) C2 0.051(3) 0.045(2) 0.052(3) -0.001(2) 0.004(2) 0.004(2) C3 0.041(2) 0.040(2) 0.054(3) 0.003(2) 0.000(2) 0.003(2) C4 0.048(2) 0.033(2) 0.062(3) 0.001(2) -0.001(2) 0.002(2) C5 0.089(4) 0.055(3) 0.058(3) -0.005(3) -0.008(3) -0.002(3) C6 0.053(3) 0.053(3) 0.054(3) -0.002(3) -0.005(2) 0.004(2) C7 0.053(3) 0.054(3) 0.052(3) 0.003(2) 0.000(2) 0.001(2) C8 0.066(3) 0.065(3) 0.053(2) 0.003(3) -0.004(3) 0.003(3) C9 0.071(4) 0.075(4) 0.069(3) 0.007(3) 0.013(3) 0.008(3) C10 0.090(5) 0.117(6) 0.082(4) -0.001(4) 0.006(4) 0.013(4) C11 0.159(8) 0.183(9) 0.090(6) 0.028(8) 0.011(6) -0.039(6) #----------------------------------------------------------------------- #------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen_type_2_Gaussian_isotropic' _refine_ls_extinction_coef 69.78555 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2579 _refine_ls_number_parameters 128 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0420 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0500 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.800 _refine_ls_shift/esd_max 0.0570 _refine_ls_shift/esd_mean ? _refine_diff_density_min 0.49740 _refine_diff_density_max -0.67990 #-----------------------------------------------------------------------= #------ _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 C(3) 1.857(4) ? ? yes O(1) C(1) 1.196(5) ? ? yes O(2) C(1) 1.369(6) ? ? yes O(2) C(4) 1.458(5) ? ? yes C(1) C(2) 1.476(7) ? ? yes C(2) C(3) 1.322(6) ? ? yes C(2) C(5) 1.490(7) ? ? yes C(3) C(4) 1.492(6) ? ? yes C(4) C(6) 1.514(7) ? ? yes C(6) C(7) 1.530(7) ? ? yes C(7) C(8) 1.521(7) ? ? yes C(8) C(9) 1.526(7) ? ? yes C(9) C(10) 1.529(9) ? ? yes C(10) C(11) 1.47(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_bond_publ_flag C(1) O(2) C(4) 109.5(3) ? ? ? yes O(1) C(1) O(2) 120.6(4) ? ? ? yes O(1) C(1) C(2) 130.0(5) ? ? ? yes O(2) C(1) C(2) 109.3(4) ? ? ? yes C(1) C(2) C(3) 106.2(4) ? ? ? yes C(1) C(2) C(5) 121.4(5) ? ? ? yes C(3) C(2) C(5) 132.3(5) ? ? ? yes Br C(3) C(2) 126.3(4) ? ? ? yes Br C(3) C(4) 121.1(3) ? ? ? yes C(2) C(3) C(4) 112.6(4) ? ? ? yes O(2) C(4) C(3) 102.3(4) ? ? ? yes O(2) C(4) C(6) 109.2(4) ? ? ? yes C(3) C(4) C(6) 117.0(3) ? ? ? yes C(4) C(6) C(7) 113.4(4) ? ? ? yes C(6) C(7) C(8) 113.8(4) ? ? ? yes C(7) C(8) C(9) 113.1(4) ? ? ? yes C(8) C(9) C(10) 115.6(5) ? ? ? yes C(9) C(10) C(11) 113.1(6) ? ? ? yes #-----------------------------------------------------------------------=