data_General _audit_creation_date 2015-04-04 _audit_creation_method 'by CrystalStructure 4.0' _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 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, D. Siliqi, R. Spagna (2007) SIR2008 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_111024yamamoto_1_0mu2 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C23 H15 Br O' _chemical_formula_moiety 'C23 H15 Br O' _chemical_formula_weight 387.27 _chemical_melting_point 477-479 _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,-Z' #------------------------------------------------------------------------------ _cell_length_a 11.158(2) _cell_length_b 6.2580(11) _cell_length_c 12.637(3) _cell_angle_alpha 90.0000 _cell_angle_beta 113.207(2) _cell_angle_gamma 90.0000 _cell_volume 811.0(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 93.(2) #------------------------------------------------------------------------------ _exptl_crystal_description NONE _exptl_crystal_colour yellow _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 392.00 _exptl_absorpt_coefficient_mu 2.549 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93.(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Unknown CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8011 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.988 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3569 _reflns_number_gt 3483 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0460 _refine_ls_wR_factor_ref 0.1278 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3569 _refine_ls_number_parameters 226 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0730P)^2^+1.0782P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.880 _refine_diff_density_min -0.740 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1558 Friedel Pairs' _refine_ls_abs_structure_Flack 0.00000 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Br' 'Br' -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.58490(4) 0.95052(11) 0.18845(5) 0.0319(2) Uani 1.0 2 d . . . O1 O 0.1671(5) 1.1745(8) 0.5849(4) 0.0268(9) Uani 1.0 2 d . . . C1 C 0.0641(5) 1.4560(13) 0.1915(4) 0.0138(8) Uani 1.0 2 d . . . C2 C 0.1958(4) 1.4385(11) 0.1945(4) 0.0136(8) Uani 1.0 2 d . . . C3 C 0.3638(5) 0.9635(12) 0.3859(4) 0.0200(10) Uani 1.0 2 d . . . C4 C 0.2876(5) 1.2698(9) 0.2510(4) 0.0152(10) Uani 1.0 2 d . . . C5 C -0.0023(5) 1.2854(9) 0.2185(4) 0.0144(9) Uani 1.0 2 d . . . C6 C 0.4602(6) 1.0303(10) 0.2501(5) 0.0230(12) Uani 1.0 2 d . . . C7 C 0.2290(5) 1.2328(8) 0.4242(4) 0.0156(10) Uani 1.0 2 d . . . C8 C -0.1949(6) 1.5002(9) 0.1749(4) 0.0215(13) Uani 1.0 2 d . . . C9 C 0.3858(5) 1.2211(9) 0.2094(5) 0.0177(10) Uani 1.0 2 d . . . C11 C 0.2908(5) 1.1538(9) 0.3524(4) 0.0155(9) Uani 1.0 2 d . . . C12 C 0.2308(5) 1.5871(9) 0.1273(4) 0.0161(10) Uani 1.0 2 d . . . C14 C 0.4471(6) 0.8996(9) 0.3288(5) 0.0218(12) Uani 1.0 2 d . . . C15 C 0.1558(6) 1.7757(9) 0.0848(4) 0.0203(11) Uani 1.0 2 d . . . C16 C -0.1282(5) 1.3074(9) 0.2094(4) 0.0179(10) Uani 1.0 2 d . . . C17 C -0.1368(6) 1.6656(10) 0.1427(4) 0.0198(11) Uani 1.0 2 d . . . C18 C -0.0086(6) 1.6451(9) 0.1472(4) 0.0168(10) Uani 1.0 2 d . . . C19 C 0.0900(7) 1.3625(11) 0.5567(5) 0.0284(13) Uani 1.0 2 d . . . C20 C 0.2952(6) 0.9182(12) 0.5438(5) 0.0283(14) Uani 1.0 2 d . . . C21 C 0.3396(6) 1.5446(10) 0.0976(4) 0.0206(11) Uani 1.0 2 d . . . C22 C 0.3620(6) 0.8459(10) 0.4817(5) 0.0262(13) Uani 1.0 2 d . . . C23 C 0.4078(6) 1.3630(10) 0.1305(5) 0.0207(11) Uani 1.0 2 d . . . C24 C 0.0434(6) 1.8093(9) 0.0982(4) 0.0188(10) Uani 1.0 2 d . . . C25 C 0.2284(6) 1.1139(10) 0.5159(4) 0.0213(11) Uani 1.0 2 d . . . H5 H 0.0404 1.1557 0.2429 0.0173 Uiso 1.0 2 calc R . . H7 H 0.1887 1.3659 0.4090 0.0187 Uiso 1.0 2 calc R . . H8 H -0.2783 1.5160 0.1738 0.0258 Uiso 1.0 2 calc R . . H14 H 0.4912 0.7698 0.3464 0.0262 Uiso 1.0 2 calc R . . H15 H 0.1851 1.8778 0.0471 0.0244 Uiso 1.0 2 calc R . . H16 H -0.1698 1.1919 0.2266 0.0215 Uiso 1.0 2 calc R . . H17 H -0.1820 1.7930 0.1176 0.0237 Uiso 1.0 2 calc R . . H19A H 0.0201 1.3458 0.4826 0.0341 Uiso 1.0 2 calc R . . H19B H 0.1431 1.4820 0.5549 0.0341 Uiso 1.0 2 calc R . . H19C H 0.0546 1.3871 0.6137 0.0341 Uiso 1.0 2 calc R . . H20 H 0.2935 0.8379 0.6051 0.0340 Uiso 1.0 2 calc R . . H21 H 0.3634 1.6444 0.0549 0.0247 Uiso 1.0 2 calc R . . H22 H 0.4074 0.7176 0.5020 0.0315 Uiso 1.0 2 calc R . . H23 H 0.4701 1.3290 0.1015 0.0249 Uiso 1.0 2 calc R . . H24 H -0.0005 1.9386 0.0757 0.0226 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.0161(3) 0.0313(4) 0.0532(4) -0.0037(3) 0.0188(3) -0.0143(3) O1 0.032(3) 0.034(3) 0.0147(17) -0.0005(19) 0.0094(16) 0.0041(16) C1 0.0133(18) 0.018(2) 0.0082(16) -0.004(3) 0.0021(14) -0.0047(19) C2 0.0117(18) 0.018(3) 0.0088(16) -0.001(3) 0.0014(14) -0.002(2) C3 0.0129(19) 0.021(3) 0.021(2) -0.004(3) 0.0007(17) -0.002(3) C4 0.010(3) 0.020(3) 0.012(2) -0.0014(18) 0.0004(17) -0.0029(18) C5 0.015(3) 0.017(3) 0.0093(19) 0.0013(18) 0.0024(17) 0.0003(17) C6 0.008(3) 0.026(3) 0.031(3) -0.001(2) 0.004(2) -0.015(3) C7 0.016(3) 0.015(3) 0.0111(19) -0.0028(18) 0.0006(17) 0.0013(16) C8 0.014(3) 0.036(4) 0.013(2) 0.004(2) 0.0037(17) -0.0039(19) C9 0.012(3) 0.020(3) 0.019(3) -0.0040(19) 0.0036(18) -0.0078(18) C11 0.008(2) 0.017(3) 0.017(2) -0.0042(18) -0.0006(16) -0.0011(18) C12 0.017(3) 0.024(3) 0.0070(18) -0.008(2) 0.0036(17) -0.0031(17) C14 0.010(2) 0.019(3) 0.028(3) 0.0017(17) -0.0011(18) -0.0049(18) C15 0.026(3) 0.022(3) 0.011(2) -0.009(2) 0.0047(19) 0.0006(18) C16 0.017(3) 0.024(3) 0.014(2) -0.002(2) 0.0070(18) -0.0020(19) C17 0.023(3) 0.023(3) 0.011(2) 0.010(3) 0.0042(19) -0.0001(18) C18 0.019(3) 0.021(3) 0.0078(19) 0.0020(19) 0.0019(17) -0.0031(17) C19 0.037(4) 0.033(3) 0.018(3) 0.001(3) 0.014(3) 0.002(2) C20 0.026(3) 0.031(4) 0.020(3) -0.002(3) -0.001(2) 0.013(3) C21 0.019(3) 0.031(3) 0.013(2) -0.014(3) 0.0076(19) -0.0048(19) C22 0.017(3) 0.018(3) 0.030(3) 0.000(3) -0.004(2) 0.007(3) C23 0.015(3) 0.031(3) 0.018(3) -0.007(2) 0.0090(19) -0.008(2) C24 0.028(3) 0.015(3) 0.0105(19) 0.004(2) 0.0038(19) 0.0001(17) C25 0.019(3) 0.027(3) 0.014(2) -0.002(3) 0.0016(19) 0.000(2) #============================================================================== _computing_data_collection Unknown _computing_cell_refinement Unknown _computing_data_reduction Unknown _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Br1 C6 1.910(7) yes . . O1 C19 1.418(8) yes . . O1 C25 1.357(9) yes . . C1 C2 1.459(7) yes . . C1 C5 1.415(9) yes . . C1 C18 1.419(9) yes . . C2 C4 1.448(8) yes . . C2 C12 1.414(8) yes . . C3 C11 1.411(9) yes . . C3 C14 1.440(9) yes . . C3 C22 1.424(9) yes . . C4 C9 1.423(9) yes . . C4 C11 1.461(8) yes . . C5 C16 1.370(8) yes . . C6 C9 1.429(8) yes . . C6 C14 1.340(9) yes . . C7 C11 1.427(9) yes . . C7 C25 1.379(8) yes . . C8 C16 1.395(8) yes . . C8 C17 1.365(9) yes . . C9 C23 1.427(9) yes . . C12 C15 1.424(8) yes . . C12 C21 1.430(10) yes . . C15 C24 1.346(10) yes . . C17 C18 1.415(9) yes . . C18 C24 1.435(9) yes . . C20 C22 1.355(11) yes . . C20 C25 1.404(9) yes . . C21 C23 1.339(9) yes . . C5 H5 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C14 H14 0.930 no . . C15 H15 0.930 no . . C16 H16 0.930 no . . C17 H17 0.930 no . . C19 H19A 0.960 no . . C19 H19B 0.960 no . . C19 H19C 0.960 no . . C20 H20 0.930 no . . C21 H21 0.930 no . . C22 H22 0.930 no . . C23 H23 0.930 no . . C24 H24 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C19 O1 C25 118.7(5) yes . . . C2 C1 C5 123.7(6) yes . . . C2 C1 C18 119.1(6) yes . . . C5 C1 C18 116.9(5) yes . . . C1 C2 C4 125.2(6) yes . . . C1 C2 C12 116.7(5) yes . . . C4 C2 C12 117.8(5) yes . . . C11 C3 C14 119.7(6) yes . . . C11 C3 C22 119.4(6) yes . . . C14 C3 C22 120.7(6) yes . . . C2 C4 C9 118.2(5) yes . . . C2 C4 C11 124.2(5) yes . . . C9 C4 C11 117.5(5) yes . . . C1 C5 C16 121.4(5) yes . . . Br1 C6 C9 119.0(5) yes . . . Br1 C6 C14 116.9(5) yes . . . C9 C6 C14 124.0(7) yes . . . C11 C7 C25 120.7(5) yes . . . C16 C8 C17 119.4(6) yes . . . C4 C9 C6 118.0(6) yes . . . C4 C9 C23 119.6(5) yes . . . C6 C9 C23 122.4(6) yes . . . C3 C11 C4 119.6(6) yes . . . C3 C11 C7 117.9(5) yes . . . C4 C11 C7 122.3(5) yes . . . C2 C12 C15 120.7(6) yes . . . C2 C12 C21 119.9(5) yes . . . C15 C12 C21 119.3(6) yes . . . C3 C14 C6 118.9(6) yes . . . C12 C15 C24 121.4(6) yes . . . C5 C16 C8 121.1(6) yes . . . C8 C17 C18 120.7(6) yes . . . C1 C18 C17 120.2(6) yes . . . C1 C18 C24 120.1(6) yes . . . C17 C18 C24 119.5(5) yes . . . C22 C20 C25 120.3(6) yes . . . C12 C21 C23 120.9(6) yes . . . C3 C22 C20 121.0(6) yes . . . C9 C23 C21 120.8(6) yes . . . C15 C24 C18 119.8(5) yes . . . O1 C25 C7 124.0(6) yes . . . O1 C25 C20 115.7(6) yes . . . C7 C25 C20 120.3(6) yes . . . C1 C5 H5 119.323 no . . . C16 C5 H5 119.313 no . . . C11 C7 H7 119.639 no . . . C25 C7 H7 119.647 no . . . C16 C8 H8 120.278 no . . . C17 C8 H8 120.294 no . . . C3 C14 H14 120.564 no . . . C6 C14 H14 120.551 no . . . C12 C15 H15 119.305 no . . . C24 C15 H15 119.313 no . . . C5 C16 H16 119.447 no . . . C8 C16 H16 119.459 no . . . C8 C17 H17 119.641 no . . . C18 C17 H17 119.637 no . . . O1 C19 H19A 109.470 no . . . O1 C19 H19B 109.472 no . . . O1 C19 H19C 109.475 no . . . H19A C19 H19B 109.462 no . . . H19A C19 H19C 109.470 no . . . H19B C19 H19C 109.478 no . . . C22 C20 H20 119.857 no . . . C25 C20 H20 119.859 no . . . C12 C21 H21 119.549 no . . . C23 C21 H21 119.549 no . . . C3 C22 H22 119.497 no . . . C20 C22 H22 119.508 no . . . C9 C23 H23 119.605 no . . . C21 C23 H23 119.603 no . . . C15 C24 H24 120.098 no . . . C18 C24 H24 120.100 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C19 O1 C25 C7 5.2(8) no . . . . C19 O1 C25 C20 -175.5(4) no . . . . C2 C1 C5 C16 -177.1(4) no . . . . C5 C1 C2 C4 -16.1(7) no . . . . C5 C1 C2 C12 157.3(4) no . . . . C2 C1 C18 C17 179.6(4) no . . . . C2 C1 C18 C24 4.7(7) no . . . . C18 C1 C2 C4 171.2(4) no . . . . C18 C1 C2 C12 -15.4(7) no . . . . C5 C1 C18 C17 6.4(7) no . . . . C5 C1 C18 C24 -168.5(4) no . . . . C18 C1 C5 C16 -4.2(7) no . . . . C1 C2 C4 C9 154.3(5) no . . . . C1 C2 C4 C11 -29.5(7) no . . . . C1 C2 C12 C15 16.3(7) no . . . . C1 C2 C12 C21 -161.3(4) no . . . . C4 C2 C12 C15 -169.8(4) no . . . . C4 C2 C12 C21 12.6(6) no . . . . C12 C2 C4 C9 -19.1(7) no . . . . C12 C2 C4 C11 157.2(4) no . . . . C11 C3 C14 C6 4.4(7) no . . . . C14 C3 C11 C4 7.7(7) no . . . . C14 C3 C11 C7 -168.4(4) no . . . . C11 C3 C22 C20 -2.5(8) no . . . . C22 C3 C11 C4 -177.2(4) no . . . . C22 C3 C11 C7 6.6(7) no . . . . C14 C3 C22 C20 172.5(5) no . . . . C22 C3 C14 C6 -170.6(5) no . . . . C2 C4 C9 C6 -168.4(4) no . . . . C2 C4 C9 C23 12.2(7) no . . . . C2 C4 C11 C3 166.3(4) no . . . . C2 C4 C11 C7 -17.7(7) no . . . . C9 C4 C11 C3 -17.4(6) no . . . . C9 C4 C11 C7 158.6(4) no . . . . C11 C4 C9 C6 15.0(6) no . . . . C11 C4 C9 C23 -164.4(4) no . . . . C1 C5 C16 C8 -1.0(7) no . . . . Br1 C6 C9 C4 175.9(3) no . . . . Br1 C6 C9 C23 -4.7(6) no . . . . Br1 C6 C14 C3 174.0(3) no . . . . C9 C6 C14 C3 -6.9(8) no . . . . C14 C6 C9 C4 -3.1(8) no . . . . C14 C6 C9 C23 176.2(5) no . . . . C11 C7 C25 O1 -177.1(4) no . . . . C11 C7 C25 C20 3.6(7) no . . . . C25 C7 C11 C3 -7.3(7) no . . . . C25 C7 C11 C4 176.7(4) no . . . . C16 C8 C17 C18 -1.8(7) no . . . . C17 C8 C16 C5 4.1(7) no . . . . C4 C9 C23 C21 2.0(7) no . . . . C6 C9 C23 C21 -177.4(4) no . . . . C2 C12 C15 C24 -6.1(7) no . . . . C2 C12 C21 C23 1.5(7) no . . . . C15 C12 C21 C23 -176.2(4) no . . . . C21 C12 C15 C24 171.5(4) no . . . . C12 C15 C24 C18 -5.4(7) no . . . . C8 C17 C18 C1 -3.6(7) no . . . . C8 C17 C18 C24 171.4(4) no . . . . C1 C18 C24 C15 5.9(7) no . . . . C17 C18 C24 C15 -169.0(4) no . . . . C22 C20 C25 O1 -178.5(5) no . . . . C22 C20 C25 C7 0.8(8) no . . . . C25 C20 C22 C3 -1.4(8) no . . . . C12 C21 C23 C9 -9.0(7) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Br1 C23 3.157(6) no . . O1 C22 3.590(9) no . . C1 C7 3.118(7) no . . C1 C8 2.827(8) no . . C1 C11 3.171(8) no . . C1 C15 2.820(9) no . . C2 C7 3.062(7) no . . C2 C23 2.825(9) no . . C2 C24 2.851(8) no . . C3 C9 2.840(9) no . . C3 C25 2.797(9) no . . C4 C5 3.097(8) no . . C4 C14 2.850(7) no . . C4 C21 2.818(9) no . . C5 C7 2.870(6) no . . C5 C11 3.142(7) no . . C5 C17 2.774(8) no . . C6 C11 2.787(10) no . . C7 C19 2.814(10) no . . C7 C22 2.782(8) no . . C9 C12 2.811(8) no . . C11 C20 2.816(9) no . . C12 C18 2.803(9) no . . C16 C18 2.773(9) no . . Br1 O1 3.550(4) no . 2_646 Br1 C21 3.576(6) no . 1_545 O1 Br1 3.550(4) no . 2_656 O1 C8 3.124(7) no . 2_546 O1 C17 3.589(8) no . 2_546 O1 C19 3.346(8) no . 2_546 C1 C15 3.569(6) no . 2_545 C1 C24 3.496(7) no . 2_545 C5 C15 3.529(7) no . 2_545 C5 C24 3.473(8) no . 1_545 C6 C15 3.584(8) no . 1_545 C6 C21 3.567(9) no . 1_545 C8 O1 3.124(7) no . 2_556 C12 C14 3.361(7) no . 1_565 C14 C12 3.361(7) no . 1_545 C14 C15 3.574(7) no . 1_545 C14 C21 3.486(8) no . 1_545 C15 C1 3.569(6) no . 2_555 C15 C5 3.529(7) no . 2_555 C15 C6 3.584(8) no . 1_565 C15 C14 3.574(7) no . 1_565 C15 C18 3.584(7) no . 2_555 C17 O1 3.589(8) no . 2_556 C18 C15 3.584(7) no . 2_545 C19 O1 3.346(8) no . 2_556 C21 Br1 3.576(6) no . 1_565 C21 C6 3.567(9) no . 1_565 C21 C14 3.486(8) no . 1_565 C24 C1 3.496(7) no . 2_555 C24 C5 3.473(8) no . 1_565 Br1 H14 2.8283 no . . Br1 H23 2.7105 no . . O1 H7 2.6176 no . . O1 H20 2.4913 no . . C1 H7 2.6068 no . . C1 H16 3.2632 no . . C1 H17 3.2923 no . . C1 H24 3.3094 no . . C2 H5 2.7107 no . . C2 H7 2.7805 no . . C2 H15 3.2962 no . . C2 H21 3.2970 no . . C3 H5 3.5486 no . . C3 H7 3.2703 no . . C3 H20 3.2584 no . . C4 H5 2.8112 no . . C4 H7 2.7028 no . . C4 H23 3.2999 no . . C5 H7 2.5588 no . . C5 H8 3.2424 no . . C5 H19A 3.2688 no . . C6 H23 2.6822 no . . C7 H5 2.4720 no . . C7 H19A 2.7986 no . . C7 H19B 2.7068 no . . C7 H20 3.2485 no . . C8 H5 3.2406 no . . C9 H14 3.2790 no . . C9 H21 3.2418 no . . C11 H5 2.5833 no . . C11 H14 3.3041 no . . C11 H22 3.2836 no . . C12 H23 3.2457 no . . C12 H24 3.2551 no . . C14 H22 2.6551 no . . C15 H21 2.6218 no . . C16 H7 3.4591 no . . C16 H17 3.2236 no . . C16 H19A 3.1950 no . . C17 H16 3.2175 no . . C17 H24 2.6397 no . . C18 H5 3.2589 no . . C18 H8 3.2583 no . . C18 H15 3.2470 no . . C19 H7 2.5134 no . . C20 H7 3.2503 no . . C21 H15 2.6192 no . . C22 H14 2.6786 no . . C24 H17 2.6231 no . . C25 H5 3.2658 no . . C25 H19A 2.6296 no . . C25 H19B 2.6129 no . . C25 H19C 3.1784 no . . C25 H22 3.2319 no . . H5 H7 2.4773 no . . H5 H16 2.2828 no . . H5 H19A 3.3438 no . . H7 H19A 2.4075 no . . H7 H19B 2.2192 no . . H7 H19C 3.4633 no . . H8 H16 2.3216 no . . H8 H17 2.2941 no . . H14 H22 2.5103 no . . H15 H21 2.4384 no . . H15 H24 2.2694 no . . H16 H19A 3.2370 no . . H17 H24 2.4616 no . . H20 H22 2.2763 no . . H21 H23 2.2606 no . . Br1 H8 3.1592 no . 1_645 Br1 H16 2.9945 no . 1_655 Br1 H17 3.2206 no . 1_645 Br1 H19B 3.4657 no . 2_646 Br1 H20 3.4254 no . 2_656 Br1 H21 3.0563 no . 1_545 Br1 H21 3.5578 no . 2_645 Br1 H23 3.5506 no . 2_645 O1 H8 2.9735 no . 2_546 O1 H19A 2.8134 no . 2_546 O1 H19B 3.4247 no . 2_546 O1 H19C 3.2795 no . 2_546 C1 H15 3.2331 no . 2_545 C1 H24 3.5092 no . 1_545 C1 H24 3.1665 no . 2_545 C2 H24 3.2473 no . 2_545 C3 H22 2.8646 no . 2_656 C4 H15 3.4123 no . 1_545 C5 H15 3.2191 no . 2_545 C5 H19C 3.4678 no . 2_546 C5 H24 2.8281 no . 1_545 C6 H15 3.2724 no . 1_545 C6 H20 3.2622 no . 2_656 C6 H21 3.3144 no . 1_545 C6 H22 3.1180 no . 2_656 C7 H14 3.3275 no . 2_656 C7 H22 3.5480 no . 1_565 C8 H15 2.9515 no . 2_545 C8 H19C 3.4862 no . 2_556 C8 H20 3.5187 no . 2_556 C8 H21 3.5525 no . 2_545 C9 H15 3.1969 no . 1_545 C9 H20 3.4957 no . 2_656 C9 H22 3.4628 no . 2_656 C11 H22 3.1628 no . 2_656 C12 H14 3.3277 no . 1_565 C12 H17 3.4543 no . 2_545 C12 H24 2.9749 no . 2_545 C14 H21 3.5861 no . 1_545 C14 H22 2.9033 no . 2_656 C15 H24 2.9658 no . 2_545 C16 H15 3.0795 no . 2_545 C16 H17 3.3946 no . 1_545 C16 H19C 3.3382 no . 2_546 C16 H20 3.5128 no . 2_556 C16 H21 3.4893 no . 2_545 C16 H24 3.4804 no . 1_545 C17 H5 3.5986 no . 1_565 C17 H15 2.8758 no . 2_545 C17 H16 3.5233 no . 1_565 C17 H19C 3.1643 no . 2_556 C18 H5 3.3838 no . 1_565 C18 H15 2.9825 no . 2_545 C18 H19C 3.5925 no . 2_556 C18 H24 3.1367 no . 2_545 C19 H16 3.2581 no . 2_556 C19 H19A 3.4251 no . 2_546 C19 H19A 3.2279 no . 2_556 C19 H19B 3.3956 no . 2_546 C20 H14 3.1369 no . 2_656 C20 H19A 3.4299 no . 2_546 C20 H19B 3.2465 no . 1_545 C21 H14 3.2463 no . 1_565 C21 H17 3.0326 no . 2_545 C22 H7 3.4938 no . 1_545 C22 H14 3.4109 no . 2_656 C22 H22 3.4144 no . 2_656 C23 H8 3.4608 no . 1_655 C23 H14 3.5760 no . 1_565 C23 H17 3.1842 no . 2_545 C24 H5 2.8449 no . 1_565 C24 H24 3.0998 no . 2_545 C25 H14 3.0786 no . 2_656 C25 H19A 3.2472 no . 2_546 C25 H19C 3.2541 no . 2_546 H5 C17 3.5986 no . 1_545 H5 C18 3.3838 no . 1_545 H5 C24 2.8449 no . 1_545 H5 H17 3.2745 no . 1_545 H5 H19C 2.9575 no . 2_546 H5 H24 2.4002 no . 1_545 H7 C22 3.4938 no . 1_565 H7 H22 3.1493 no . 1_565 H8 Br1 3.1592 no . 1_465 H8 O1 2.9735 no . 2_556 H8 C23 3.4608 no . 1_455 H8 H15 3.4510 no . 2_545 H8 H20 3.0743 no . 2_556 H8 H21 3.5351 no . 2_545 H8 H23 2.8396 no . 1_455 H14 C7 3.3275 no . 2_646 H14 C12 3.3277 no . 1_545 H14 C20 3.1369 no . 2_646 H14 C21 3.2463 no . 1_545 H14 C22 3.4109 no . 2_646 H14 C23 3.5760 no . 1_545 H14 C25 3.0786 no . 2_646 H14 H20 3.5052 no . 2_646 H14 H21 3.4754 no . 1_545 H14 H22 3.3311 no . 2_656 H15 C1 3.2331 no . 2_555 H15 C4 3.4123 no . 1_565 H15 C5 3.2191 no . 2_555 H15 C6 3.2724 no . 1_565 H15 C8 2.9515 no . 2_555 H15 C9 3.1969 no . 1_565 H15 C16 3.0795 no . 2_555 H15 C17 2.8758 no . 2_555 H15 C18 2.9825 no . 2_555 H15 H8 3.4510 no . 2_555 H15 H16 3.5887 no . 2_555 H15 H17 3.3210 no . 2_555 H15 H24 3.4180 no . 2_545 H16 Br1 2.9945 no . 1_455 H16 C17 3.5233 no . 1_545 H16 C19 3.2581 no . 2_546 H16 H15 3.5887 no . 2_545 H16 H17 2.8282 no . 1_545 H16 H19B 2.9644 no . 2_546 H16 H19C 2.7053 no . 2_546 H16 H20 3.0950 no . 2_556 H16 H21 3.3690 no . 2_545 H16 H24 3.5435 no . 1_545 H17 Br1 3.2206 no . 1_465 H17 C12 3.4543 no . 2_555 H17 C16 3.3946 no . 1_565 H17 C21 3.0326 no . 2_555 H17 C23 3.1842 no . 2_555 H17 H5 3.2745 no . 1_565 H17 H15 3.3210 no . 2_545 H17 H16 2.8282 no . 1_565 H17 H19C 3.1772 no . 2_556 H17 H21 3.1944 no . 2_555 H17 H23 3.3220 no . 2_555 H19A O1 2.8134 no . 2_556 H19A C19 3.2279 no . 2_546 H19A C19 3.4251 no . 2_556 H19A C20 3.4299 no . 2_556 H19A C25 3.2472 no . 2_556 H19A H19A 3.2157 no . 2_546 H19A H19A 3.2157 no . 2_556 H19A H19B 2.8354 no . 2_546 H19A H19C 3.1007 no . 2_546 H19A H19C 3.5848 no . 2_556 H19A H20 3.2277 no . 2_556 H19B Br1 3.4657 no . 2_656 H19B O1 3.4247 no . 2_556 H19B C19 3.3956 no . 2_556 H19B C20 3.2465 no . 1_565 H19B H16 2.9644 no . 2_556 H19B H19A 2.8354 no . 2_556 H19B H19C 3.4821 no . 2_556 H19B H20 2.7097 no . 1_565 H19B H22 3.5872 no . 1_565 H19C O1 3.2795 no . 2_556 H19C C5 3.4678 no . 2_556 H19C C8 3.4862 no . 2_546 H19C C16 3.3382 no . 2_556 H19C C17 3.1643 no . 2_546 H19C C18 3.5925 no . 2_546 H19C C25 3.2541 no . 2_556 H19C H5 2.9575 no . 2_556 H19C H16 2.7053 no . 2_556 H19C H17 3.1772 no . 2_546 H19C H19A 3.5848 no . 2_546 H19C H19A 3.1007 no . 2_556 H19C H19B 3.4821 no . 2_546 H20 Br1 3.4254 no . 2_646 H20 C6 3.2622 no . 2_646 H20 C8 3.5187 no . 2_546 H20 C9 3.4957 no . 2_646 H20 C16 3.5128 no . 2_546 H20 H8 3.0743 no . 2_546 H20 H14 3.5052 no . 2_656 H20 H16 3.0950 no . 2_546 H20 H19A 3.2277 no . 2_546 H20 H19B 2.7097 no . 1_545 H21 Br1 3.0563 no . 1_565 H21 Br1 3.5578 no . 2_655 H21 C6 3.3144 no . 1_565 H21 C8 3.5525 no . 2_555 H21 C14 3.5861 no . 1_565 H21 C16 3.4893 no . 2_555 H21 H8 3.5351 no . 2_555 H21 H14 3.4754 no . 1_565 H21 H16 3.3690 no . 2_555 H21 H17 3.1944 no . 2_545 H21 H23 3.4032 no . 2_655 H22 C3 2.8646 no . 2_646 H22 C6 3.1180 no . 2_646 H22 C7 3.5480 no . 1_545 H22 C9 3.4628 no . 2_646 H22 C11 3.1628 no . 2_646 H22 C14 2.9033 no . 2_646 H22 C22 3.4144 no . 2_646 H22 H7 3.1493 no . 1_545 H22 H14 3.3311 no . 2_646 H22 H19B 3.5872 no . 1_545 H23 Br1 3.5506 no . 2_655 H23 H8 2.8396 no . 1_655 H23 H17 3.3220 no . 2_545 H23 H21 3.4032 no . 2_645 H24 C1 3.5092 no . 1_565 H24 C1 3.1665 no . 2_555 H24 C2 3.2473 no . 2_555 H24 C5 2.8281 no . 1_565 H24 C12 2.9749 no . 2_555 H24 C15 2.9658 no . 2_555 H24 C16 3.4804 no . 1_565 H24 C18 3.1367 no . 2_555 H24 C24 3.0998 no . 2_555 H24 H5 2.4002 no . 1_565 H24 H15 3.4180 no . 2_555 H24 H16 3.5435 no . 1_565 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================