# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_OBr #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C17 H15 Br O2' _chemical_formula_moiety 'C17 H15 Br O2' _chemical_formula_weight 331.21 _chemical_melting_point ? _chemical_absolute_configuration ad #============================================================================== # 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 9.3648(15) _cell_length_b 6.0541(10) _cell_length_c 12.676(2) _cell_angle_alpha 90.0000 _cell_angle_beta 90.287(6) _cell_angle_gamma 90.0000 _cell_volume 718.7(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6544 _cell_measurement_theta_min 3.20 _cell_measurement_theta_max 27.60 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 336.00 _exptl_absorpt_coefficient_mu 2.866 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.298 _exptl_absorpt_correction_T_max 0.564 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.827 _diffrn_reflns_number 7342 _diffrn_reflns_av_R_equivalents 0.0854 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _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 3259 _reflns_number_gt 2115 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0697 _refine_ls_wR_factor_ref 0.1151 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3259 _refine_ls_number_parameters 181 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.0000P] 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 0.870 _refine_diff_density_min -0.390 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1461 Friedel Pairs' _refine_ls_abs_structure_Flack 0.026(18) 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) ; Br Br -0.2901 2.4595 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; #============================================================================== # 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 0.45288(6) 1.00041(18) 0.73935(4) 0.0510(3) Uani 1.0 2 d . . . O2 O 1.1051(4) 0.6523(7) 0.2162(4) 0.0336(10) Uani 1.0 2 d . . . O19 O 0.8897(5) 0.3268(7) 0.4545(4) 0.0414(12) Uani 1.0 2 d . . . C3 C 0.6188(6) 0.9581(12) 0.5543(4) 0.0306(15) Uani 1.0 2 d . . . C4 C 0.8622(6) 0.5200(14) 0.4380(4) 0.0318(14) Uani 1.0 2 d . . . C5 C 0.5789(6) 0.8525(11) 0.6446(5) 0.0321(15) Uani 1.0 2 d . . . C6 C 0.7628(6) 0.6423(10) 0.5083(5) 0.0265(14) Uani 1.0 2 d . . . C7 C 0.7187(6) 0.5390(12) 0.6014(4) 0.0336(16) Uani 1.0 2 d . . . C8 C 1.0223(5) 0.4985(16) 0.2778(4) 0.0293(12) Uani 1.0 2 d . . . C9 C 0.9272(6) 0.6410(9) 0.3459(5) 0.0294(14) Uani 1.0 2 d . . . C10 C 0.7127(6) 0.8536(10) 0.4857(5) 0.0316(15) Uani 1.0 2 d . . . C13 C 1.1500(7) 0.3624(10) 0.0868(5) 0.0301(16) Uani 1.0 2 d . . . C14 C 1.0427(6) 0.2102(10) 0.1393(5) 0.0359(16) Uani 1.0 2 d . . . C16 C 1.1729(7) 0.5755(9) 0.1281(5) 0.0264(16) Uani 1.0 2 d . . . C17 C 1.3410(7) 0.6528(11) -0.0092(5) 0.0385(18) Uani 1.0 2 d . . . C18 C 0.6268(6) 0.6447(11) 0.6706(5) 0.0376(16) Uani 1.0 2 d . . . C21 C 0.9411(6) 0.3404(11) 0.2075(5) 0.0354(15) Uani 1.0 2 d . . . C22 C 1.2256(7) 0.3016(11) -0.0028(5) 0.0410(17) Uani 1.0 2 d . . . C23 C 1.2675(7) 0.7149(11) 0.0801(5) 0.0343(16) Uani 1.0 2 d . . . C24 C 1.3180(7) 0.4497(12) -0.0507(5) 0.046(3) Uani 1.0 2 d . . . H3 H 0.5836 1.0982 0.5388 0.0367 Uiso 1.0 2 calc R . . H7 H 0.7514 0.3976 0.6171 0.0403 Uiso 1.0 2 calc R . . H8 H 1.0870 0.4139 0.3234 0.0352 Uiso 1.0 2 calc R . . H9A H 0.9827 0.7644 0.3725 0.0352 Uiso 1.0 2 calc R . . H9B H 0.8509 0.7006 0.3024 0.0352 Uiso 1.0 2 calc R . . H14A H 0.9891 0.1310 0.0856 0.0431 Uiso 1.0 2 calc R . . H14B H 1.0930 0.1025 0.1823 0.0431 Uiso 1.0 2 calc R . . H17 H 1.4055 0.7492 -0.0406 0.0462 Uiso 1.0 2 calc R . . H18 H 0.5984 0.5768 0.7329 0.0451 Uiso 1.0 2 calc R . . H21A H 0.8754 0.4226 0.1630 0.0424 Uiso 1.0 2 calc R . . H21B H 0.8858 0.2398 0.2506 0.0424 Uiso 1.0 2 calc R . . H22 H 1.2143 0.1606 -0.0307 0.0491 Uiso 1.0 2 calc R . . H23 H 1.2826 0.8548 0.1084 0.0412 Uiso 1.0 2 calc R . . H24 H 1.3647 0.4088 -0.1122 0.0554 Uiso 1.0 2 calc R . . H10 H 0.7420 0.9251 0.4246 0.0379 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 0.0392(4) 0.0788(5) 0.0350(4) 0.0152(6) 0.0081(3) -0.0044(6) O2 0.034(3) 0.032(3) 0.036(3) -0.006(2) 0.011(2) -0.008(2) O19 0.053(3) 0.027(3) 0.044(3) 0.010(3) 0.008(3) 0.002(3) C3 0.032(3) 0.033(4) 0.028(3) 0.005(3) 0.006(3) -0.003(3) C4 0.029(3) 0.042(4) 0.024(3) -0.005(5) -0.004(3) 0.007(4) C5 0.022(3) 0.054(5) 0.021(4) -0.009(4) 0.003(3) -0.010(3) C6 0.025(3) 0.024(3) 0.030(4) -0.003(3) 0.000(3) -0.003(3) C7 0.028(3) 0.040(5) 0.032(4) -0.005(4) -0.005(3) 0.005(4) C8 0.028(3) 0.030(3) 0.030(3) -0.002(5) -0.002(3) -0.006(5) C9 0.028(4) 0.029(4) 0.031(4) -0.001(3) 0.000(3) -0.001(3) C10 0.033(4) 0.037(4) 0.025(4) -0.007(3) 0.006(3) 0.004(3) C13 0.031(4) 0.032(4) 0.027(4) -0.000(3) -0.005(3) 0.002(3) C14 0.036(4) 0.034(4) 0.038(4) 0.001(4) -0.004(3) -0.003(4) C16 0.025(3) 0.035(4) 0.020(4) 0.008(3) -0.002(3) 0.003(3) C17 0.035(4) 0.041(5) 0.040(5) 0.005(4) 0.002(4) 0.009(4) C18 0.032(4) 0.046(4) 0.035(4) -0.001(4) 0.003(3) -0.002(4) C21 0.034(4) 0.040(4) 0.032(4) -0.013(4) 0.003(3) -0.007(3) C22 0.053(5) 0.035(4) 0.035(5) 0.005(4) 0.005(4) -0.011(4) C23 0.040(4) 0.033(4) 0.030(4) 0.000(4) 0.001(3) 0.004(3) C24 0.047(4) 0.061(6) 0.031(4) 0.018(4) 0.012(3) -0.002(4) #============================================================================== _computing_data_collection 'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Auto 2.0 r15' _computing_data_reduction 'CrystalClear-SM Auto 2.0 r15' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _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 C5 1.911(6) yes . . O2 C8 1.444(8) yes . . O2 C16 1.368(7) yes . . O19 C4 1.216(9) yes . . C3 C5 1.365(8) yes . . C3 C10 1.392(8) yes . . C4 C6 1.489(9) yes . . C4 C9 1.509(8) yes . . C5 C18 1.375(10) yes . . C6 C7 1.399(8) yes . . C6 C10 1.392(9) yes . . C7 C18 1.389(9) yes . . C8 C9 1.513(9) yes . . C8 C21 1.511(10) yes . . C13 C14 1.518(9) yes . . C13 C16 1.408(8) yes . . C13 C22 1.391(9) yes . . C14 C21 1.511(9) yes . . C16 C23 1.368(9) yes . . C17 C23 1.381(9) yes . . C17 C24 1.354(10) yes . . C22 C24 1.388(10) yes . . C3 H3 0.930 no . . C7 H7 0.930 no . . C8 H8 0.980 no . . C9 H9A 0.970 no . . C9 H9B 0.970 no . . C10 H10 0.930 no . . C14 H14A 0.970 no . . C14 H14B 0.970 no . . C17 H17 0.930 no . . C18 H18 0.930 no . . C21 H21A 0.970 no . . C21 H21B 0.970 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 C8 O2 C16 118.3(5) yes . . . C5 C3 C10 119.1(6) yes . . . O19 C4 C6 120.5(6) yes . . . O19 C4 C9 120.9(6) yes . . . C6 C4 C9 118.5(7) yes . . . Br1 C5 C3 118.7(5) yes . . . Br1 C5 C18 118.7(5) yes . . . C3 C5 C18 122.7(6) yes . . . C4 C6 C7 118.0(6) yes . . . C4 C6 C10 123.0(6) yes . . . C7 C6 C10 119.0(6) yes . . . C6 C7 C18 120.9(6) yes . . . O2 C8 C9 105.1(7) yes . . . O2 C8 C21 111.1(4) yes . . . C9 C8 C21 113.7(4) yes . . . C4 C9 C8 113.9(6) yes . . . C3 C10 C6 120.2(6) yes . . . C14 C13 C16 119.6(6) yes . . . C14 C13 C22 122.5(6) yes . . . C16 C13 C22 117.9(6) yes . . . C13 C14 C21 110.7(5) yes . . . O2 C16 C13 123.0(6) yes . . . O2 C16 C23 117.2(5) yes . . . C13 C16 C23 119.8(6) yes . . . C23 C17 C24 119.1(6) yes . . . C5 C18 C7 118.2(6) yes . . . C8 C21 C14 110.6(5) yes . . . C13 C22 C24 120.5(6) yes . . . C16 C23 C17 121.6(6) yes . . . C17 C24 C22 121.0(6) yes . . . C5 C3 H3 120.435 no . . . C10 C3 H3 120.423 no . . . C6 C7 H7 119.577 no . . . C18 C7 H7 119.572 no . . . O2 C8 H8 108.954 no . . . C9 C8 H8 108.957 no . . . C21 C8 H8 108.955 no . . . C4 C9 H9A 108.770 no . . . C4 C9 H9B 108.766 no . . . C8 C9 H9A 108.769 no . . . C8 C9 H9B 108.775 no . . . H9A C9 H9B 107.659 no . . . C3 C10 H10 119.918 no . . . C6 C10 H10 119.921 no . . . C13 C14 H14A 109.508 no . . . C13 C14 H14B 109.502 no . . . C21 C14 H14A 109.505 no . . . C21 C14 H14B 109.505 no . . . H14A C14 H14B 108.074 no . . . C23 C17 H17 120.453 no . . . C24 C17 H17 120.451 no . . . C5 C18 H18 120.892 no . . . C7 C18 H18 120.893 no . . . C8 C21 H21A 109.530 no . . . C8 C21 H21B 109.529 no . . . C14 C21 H21A 109.528 no . . . C14 C21 H21B 109.532 no . . . H21A C21 H21B 108.091 no . . . C13 C22 H22 119.752 no . . . C24 C22 H22 119.743 no . . . C16 C23 H23 119.212 no . . . C17 C23 H23 119.218 no . . . C17 C24 H24 119.492 no . . . C22 C24 H24 119.502 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 C8 O2 C16 C13 9.1(7) no . . . . C8 O2 C16 C23 -170.4(4) no . . . . C16 O2 C8 C9 -163.0(4) no . . . . C16 O2 C8 C21 -39.6(7) no . . . . C5 C3 C10 C6 1.2(8) no . . . . C10 C3 C5 Br1 178.8(4) no . . . . C10 C3 C5 C18 -0.6(8) no . . . . O19 C4 C6 C7 9.0(8) no . . . . O19 C4 C6 C10 -171.3(5) no . . . . O19 C4 C9 C8 1.8(7) no . . . . C6 C4 C9 C8 -178.0(4) no . . . . C9 C4 C6 C7 -171.3(4) no . . . . C9 C4 C6 C10 8.5(8) no . . . . Br1 C5 C18 C7 -179.8(4) no . . . . C3 C5 C18 C7 -0.4(9) no . . . . C4 C6 C7 C18 179.6(5) no . . . . C4 C6 C10 C3 179.4(5) no . . . . C7 C6 C10 C3 -0.8(8) no . . . . C10 C6 C7 C18 -0.2(8) no . . . . C6 C7 C18 C5 0.8(8) no . . . . O2 C8 C9 C4 -163.4(4) no . . . . O2 C8 C21 C14 59.7(7) no . . . . C9 C8 C21 C14 177.9(5) no . . . . C21 C8 C9 C4 74.9(6) no . . . . C14 C13 C16 O2 1.7(9) no . . . . C14 C13 C16 C23 -178.8(5) no . . . . C16 C13 C14 C21 18.9(8) no . . . . C14 C13 C22 C24 177.2(5) no . . . . C22 C13 C14 C21 -159.7(6) no . . . . C16 C13 C22 C24 -1.5(9) no . . . . C22 C13 C16 O2 -179.6(5) no . . . . C22 C13 C16 C23 -0.1(9) no . . . . C13 C14 C21 C8 -48.3(6) no . . . . O2 C16 C23 C17 -179.9(5) no . . . . C13 C16 C23 C17 0.6(9) no . . . . C23 C17 C24 C22 -2.2(10) no . . . . C24 C17 C23 C16 0.5(10) no . . . . C13 C22 C24 C17 2.7(10) 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 O2 C14 2.907(7) no . . O19 C7 2.777(7) no . . O19 C8 2.769(7) no . . O19 C21 3.171(7) no . . C3 C7 2.769(10) no . . C4 C21 3.207(8) no . . C5 C6 2.756(8) no . . C8 C13 2.828(8) no . . C9 C10 2.978(8) no . . C10 C18 2.785(9) no . . C13 C17 2.792(9) no . . C16 C21 2.788(9) no . . C16 C24 2.756(9) no . . C22 C23 2.741(9) no . . O2 C14 3.562(7) no . 1_565 O19 C4 3.266(8) no . 2_746 O19 C6 3.471(7) no . 2_746 O19 C9 3.250(7) no . 2_746 O19 C10 3.335(7) no . 1_545 C4 O19 3.266(8) no . 2_756 C6 O19 3.471(7) no . 2_756 C9 O19 3.250(7) no . 2_756 C10 O19 3.335(7) no . 1_565 C14 O2 3.562(7) no . 1_545 Br1 H3 2.8887 no . . Br1 H18 2.9057 no . . O2 H9A 2.3925 no . . O2 H9B 2.6400 no . . O2 H14B 3.3581 no . . O2 H21A 2.6461 no . . O2 H21B 3.2641 no . . O2 H23 2.4807 no . . O19 H7 2.4767 no . . O19 H8 2.5457 no . . O19 H9A 2.9773 no . . O19 H9B 2.9940 no . . O19 H21B 2.6379 no . . C3 H18 3.2396 no . . C4 H7 2.6078 no . . C4 H8 2.6421 no . . C4 H21A 3.5383 no . . C4 H21B 2.9283 no . . C4 H10 2.7037 no . . C5 H7 3.2127 no . . C5 H10 3.2164 no . . C6 H3 3.2539 no . . C6 H9A 2.7905 no . . C6 H9B 2.7641 no . . C6 H18 3.2668 no . . C7 H10 3.2465 no . . C8 H14A 3.3129 no . . C8 H14B 2.7678 no . . C9 H21A 2.7108 no . . C9 H21B 2.7394 no . . C9 H10 2.6419 no . . C10 H7 3.2435 no . . C10 H9A 2.9633 no . . C10 H9B 2.8216 no . . C13 H8 3.0755 no . . C13 H21A 2.7752 no . . C13 H21B 3.3214 no . . C13 H23 3.2401 no . . C13 H24 3.2469 no . . C14 H8 2.6711 no . . C14 H22 2.7107 no . . C16 H8 2.7844 no . . C16 H14A 3.2378 no . . C16 H14B 3.0389 no . . C16 H17 3.2356 no . . C16 H21A 2.9712 no . . C16 H22 3.2437 no . . C17 H22 3.2183 no . . C18 H3 3.2382 no . . C21 H9A 3.3331 no . . C21 H9B 2.6317 no . . C22 H14A 2.6927 no . . C22 H14B 2.9199 no . . C22 H17 3.2275 no . . C23 H24 3.1990 no . . C24 H23 3.1935 no . . H3 H10 2.3270 no . . H7 H18 2.3251 no . . H8 H9A 2.4182 no . . H8 H9B 2.8220 no . . H8 H14A 3.5826 no . . H8 H14B 2.6001 no . . H8 H21A 2.8330 no . . H8 H21B 2.3444 no . . H9A H21A 3.5104 no . . H9A H10 2.5455 no . . H9B H21A 2.4522 no . . H9B H21B 2.8851 no . . H9B H10 2.3026 no . . H14A H21A 2.2854 no . . H14A H21B 2.4011 no . . H14A H22 2.5851 no . . H14B H21A 2.8217 no . . H14B H21B 2.2853 no . . H14B H22 2.9555 no . . H17 H23 2.3065 no . . H17 H24 2.2836 no . . H22 H24 2.3073 no . . Br1 H9B 3.1351 no . 2_656 Br1 H17 3.2103 no . 1_456 Br1 H21A 3.3529 no . 2_656 Br1 H21B 3.5453 no . 2_656 Br1 H24 3.2169 no . 1_466 O2 H7 2.9071 no . 2_756 O2 H14A 3.5069 no . 1_565 O2 H14B 2.7613 no . 1_565 O19 H3 3.3626 no . 1_545 O19 H9A 2.5197 no . 2_746 O19 H10 2.8227 no . 1_545 C3 H3 3.1160 no . 2_646 C3 H7 3.0409 no . 1_565 C3 H8 3.1664 no . 2_756 C4 H9A 3.1992 no . 2_746 C5 H3 3.1708 no . 2_646 C5 H8 3.1747 no . 2_756 C6 H3 3.3059 no . 2_646 C6 H8 3.0338 no . 2_756 C7 H3 3.0565 no . 1_545 C7 H3 3.3540 no . 2_646 C7 H8 3.0587 no . 2_756 C7 H9A 3.2679 no . 2_746 C7 H14B 3.2758 no . 2_756 C8 H7 3.4749 no . 2_756 C9 H7 3.4170 no . 2_756 C10 H3 3.1900 no . 2_646 C10 H8 3.0764 no . 2_756 C13 H14A 3.0149 no . 2_755 C13 H23 3.3256 no . 1_545 C14 H23 3.1362 no . 1_545 C16 H14A 3.1168 no . 2_755 C16 H14B 3.3492 no . 1_565 C17 H14A 3.2377 no . 2_755 C17 H17 3.4629 no . 2_845 C17 H21A 3.2452 no . 2_755 C17 H22 3.3064 no . 1_565 C17 H24 3.5106 no . 2_855 C18 H3 3.3095 no . 2_646 C18 H8 3.1375 no . 2_756 C18 H14B 3.2218 no . 2_756 C18 H23 3.4098 no . 2_746 C21 H22 3.2959 no . 2_755 C22 H14A 3.0174 no . 2_755 C22 H17 3.5097 no . 2_845 C22 H21A 3.2042 no . 2_745 C22 H23 3.0953 no . 1_545 C23 H14A 3.2241 no . 2_755 C23 H14B 3.1423 no . 1_565 C23 H18 3.4593 no . 2_756 C23 H21A 3.5815 no . 2_755 C23 H22 3.0822 no . 1_565 C24 H14A 3.1080 no . 2_755 C24 H17 3.0805 no . 2_845 H3 O19 3.3626 no . 1_565 H3 C3 3.1160 no . 2_656 H3 C5 3.1708 no . 2_656 H3 C6 3.3059 no . 2_656 H3 C7 3.0565 no . 1_565 H3 C7 3.3540 no . 2_656 H3 C10 3.1900 no . 2_656 H3 C18 3.3095 no . 2_656 H3 H3 3.5448 no . 2_646 H3 H3 3.5448 no . 2_656 H3 H7 2.5936 no . 1_565 H7 O2 2.9071 no . 2_746 H7 C3 3.0409 no . 1_545 H7 C8 3.4749 no . 2_746 H7 C9 3.4170 no . 2_746 H7 H3 2.5936 no . 1_545 H7 H8 3.3797 no . 2_746 H7 H8 3.5521 no . 2_756 H7 H9A 2.6194 no . 2_746 H7 H14B 3.1772 no . 2_756 H7 H23 3.5058 no . 2_746 H8 C3 3.1664 no . 2_746 H8 C5 3.1747 no . 2_746 H8 C6 3.0338 no . 2_746 H8 C7 3.0587 no . 2_746 H8 C10 3.0764 no . 2_746 H8 C18 3.1375 no . 2_746 H8 H7 3.5521 no . 2_746 H8 H7 3.3797 no . 2_756 H8 H10 3.5668 no . 2_746 H9A O19 2.5197 no . 2_756 H9A C4 3.1992 no . 2_756 H9A C7 3.2679 no . 2_756 H9A H7 2.6194 no . 2_756 H9A H14B 3.3316 no . 1_565 H9A H21B 3.3888 no . 1_565 H9B Br1 3.1351 no . 2_646 H9B H21B 3.3458 no . 1_565 H9B H22 3.5026 no . 2_755 H9B H24 3.3808 no . 2_755 H14A O2 3.5069 no . 1_545 H14A C13 3.0149 no . 2_745 H14A C16 3.1168 no . 2_745 H14A C17 3.2377 no . 2_745 H14A C22 3.0174 no . 2_745 H14A C23 3.2241 no . 2_745 H14A C24 3.1080 no . 2_745 H14A H22 3.4941 no . 2_745 H14A H23 3.2286 no . 1_545 H14A H24 3.5942 no . 2_745 H14B O2 2.7613 no . 1_545 H14B C7 3.2758 no . 2_746 H14B C16 3.3492 no . 1_545 H14B C18 3.2218 no . 2_746 H14B C23 3.1423 no . 1_545 H14B H7 3.1772 no . 2_746 H14B H9A 3.3316 no . 1_545 H14B H18 3.0824 no . 2_746 H14B H23 2.5090 no . 1_545 H17 Br1 3.2103 no . 1_654 H17 C17 3.4629 no . 2_855 H17 C22 3.5097 no . 2_855 H17 C24 3.0805 no . 2_855 H17 H18 3.5576 no . 1_654 H17 H21A 3.2226 no . 2_755 H17 H22 3.0705 no . 1_565 H17 H24 3.0453 no . 2_855 H18 C23 3.4593 no . 2_746 H18 H14B 3.0824 no . 2_756 H18 H17 3.5576 no . 1_456 H18 H23 2.6600 no . 2_746 H18 H24 3.1182 no . 1_456 H21A Br1 3.3529 no . 2_646 H21A C17 3.2452 no . 2_745 H21A C22 3.2042 no . 2_755 H21A C23 3.5815 no . 2_745 H21A H17 3.2226 no . 2_745 H21A H22 2.3619 no . 2_755 H21B Br1 3.5453 no . 2_646 H21B H9A 3.3888 no . 1_545 H21B H9B 3.3458 no . 1_545 H21B H24 3.5434 no . 2_745 H21B H10 3.2149 no . 1_545 H22 C17 3.3064 no . 1_545 H22 C21 3.2959 no . 2_745 H22 C23 3.0822 no . 1_545 H22 H9B 3.5026 no . 2_745 H22 H14A 3.4941 no . 2_755 H22 H17 3.0705 no . 1_545 H22 H21A 2.3619 no . 2_745 H22 H23 2.6340 no . 1_545 H23 C13 3.3256 no . 1_565 H23 C14 3.1362 no . 1_565 H23 C18 3.4098 no . 2_756 H23 C22 3.0953 no . 1_565 H23 H7 3.5058 no . 2_756 H23 H14A 3.2286 no . 1_565 H23 H14B 2.5090 no . 1_565 H23 H18 2.6600 no . 2_756 H23 H22 2.6340 no . 1_565 H23 H24 3.3192 no . 2_855 H24 Br1 3.2169 no . 1_644 H24 C17 3.5106 no . 2_845 H24 H9B 3.3808 no . 2_745 H24 H14A 3.5942 no . 2_755 H24 H17 3.0453 no . 2_845 H24 H18 3.1182 no . 1_654 H24 H21B 3.5434 no . 2_755 H24 H23 3.3192 no . 2_845 H10 O19 2.8227 no . 1_565 H10 H8 3.5668 no . 2_756 H10 H21B 3.2149 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 #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 962820'