#------------------------------------------------------------------------------ #$Date: 2014-06-25 06:29:56 +0300 (Wed, 25 Jun 2014) $ #$Revision: 118033 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300468.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300468 loop_ _publ_author_name 'Tan, Seng Lim' 'Ng, Seik Weng' _publ_section_title ; Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule? ; _journal_coeditor_code kk5175 _journal_issue 4 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first ; ; _journal_paper_doi 10.1107/S1600576714011297 _journal_volume 47 _journal_year 2014 _chemical_formula_moiety 'C20 H15 Br' _chemical_formula_sum 'C20 H15 Br' _chemical_formula_weight 335.23 _chemical_name_systematic ; (2-Bromo-1,2-diphenylethenyl)benzene ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.6011(3) _cell_length_b 8.5219(4) _cell_length_c 31.4741(13) _cell_measurement_reflns_used 4168 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.5180 _cell_measurement_theta_min 3.5160 _cell_volume 1502.32(12) _computing_cell_refinement 'CrysAlis PRO (Agilent, 2014)' _computing_data_collection 'CrysAlis PRO (Agilent, 2014)' _computing_data_reduction 'CrysAlis PRO (Agilent, 2014)' _computing_molecular_graphics 'X-Seed (Barbour, 2001)' _computing_publication_material 'publCIF (Westrip, 2010)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4041 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Agilent Technologies SuperNova Dual diffractometer with Atlas detector' _diffrn_measurement_method '\w scan' _diffrn_radiation_monochromator Mirror _diffrn_radiation_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0418 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 10235 _diffrn_reflns_theta_full 27.59 _diffrn_reflns_theta_max 27.59 _diffrn_reflns_theta_min 3.08 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.726 _exptl_absorpt_correction_T_max 0.619 _exptl_absorpt_correction_T_min 0.392 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'CrysAlis PRO (Agilent, 2014)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 680 _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.957 _refine_diff_density_min -0.673 _refine_diff_density_rms 0.071 _refine_ls_abs_structure_details 'Flack parameter from 1425 Friedel pairs' _refine_ls_abs_structure_Flack 0.009(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 190 _refine_ls_number_reflns 3479 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.9819P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0734 _refine_ls_wR_factor_ref 0.0758 _reflns_number_gt 3169 _reflns_number_total 3479 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL P212121 1425 Friedel pairs rem eqivR 0.19 CELL 0.71073 5.6011 8.5219 31.4741 90.0000 90.0000 90.0000 ZERR 4 0.0003 0.0004 0.0013 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H Br UNIT 80 60 4 ACTA TEMP -173 SIZE 0.5 0.3 0.2 L.S. 100 BOND $H CONF FMAP 2 PLAN -1 WGHT 0.033600 0.981900 FVAR 5.37750 BR1 3 1.005839 0.152216 0.208411 11.00000 0.02878 0.01962 = 0.01185 0.00180 0.00068 -0.00012 C1 1 1.053412 0.046748 0.122995 11.00000 0.01339 0.01281 = 0.01752 0.00120 0.00267 -0.00343 C2 1 1.262967 -0.035519 0.131223 11.00000 0.01906 0.02331 = 0.01377 0.00245 -0.00166 -0.00169 AFIX 43 H2 2 1.367540 -0.001021 0.153074 11.00000 -1.20000 AFIX 0 C3 1 1.319550 -0.167865 0.107576 11.00000 0.01651 0.01952 = 0.02164 0.00689 0.00520 0.00480 AFIX 43 H3 2 1.463557 -0.222953 0.113216 11.00000 -1.20000 AFIX 0 C4 1 1.168464 -0.220248 0.075918 11.00000 0.02741 0.01414 = 0.01990 0.00060 0.00862 -0.00705 AFIX 43 H4 2 1.208987 -0.310448 0.059713 11.00000 -1.20000 AFIX 0 C5 1 0.957190 -0.140481 0.067895 11.00000 0.01933 0.01844 = 0.01860 0.00144 0.00167 -0.00783 AFIX 43 H5 2 0.851007 -0.177374 0.046583 11.00000 -1.20000 AFIX 0 C6 1 0.901415 -0.007572 0.090885 11.00000 0.01530 0.01388 = 0.01923 0.00516 -0.00145 -0.00431 AFIX 43 H6 2 0.758126 0.047757 0.084852 11.00000 -1.20000 AFIX 0 C7 1 0.911761 0.367451 0.087736 11.00000 0.01464 0.01330 = 0.01597 0.00042 -0.00159 -0.00518 C8 1 1.109549 0.333216 0.062363 11.00000 0.01730 0.00967 = 0.02240 0.00155 -0.00353 0.00129 AFIX 43 H8 2 1.239217 0.275523 0.073962 11.00000 -1.20000 AFIX 0 C9 1 1.118651 0.382676 0.020315 11.00000 0.01795 0.01498 = 0.01698 -0.00522 0.00472 -0.00165 AFIX 43 H9 2 1.253879 0.358235 0.003341 11.00000 -1.20000 AFIX 0 C10 1 0.930632 0.467757 0.003015 11.00000 0.02421 0.01696 = 0.01231 -0.00032 -0.00053 -0.00447 AFIX 43 H10 2 0.936968 0.502182 -0.025671 11.00000 -1.20000 AFIX 0 C11 1 0.734073 0.501817 0.028009 11.00000 0.01305 0.01493 = 0.01975 0.00124 -0.00636 0.00071 AFIX 43 H11 2 0.604638 0.559424 0.016296 11.00000 -1.20000 AFIX 0 C12 1 0.724147 0.452802 0.069898 11.00000 0.01101 0.01604 = 0.01815 -0.00272 0.00072 -0.00200 AFIX 43 H12 2 0.588268 0.477498 0.086679 11.00000 -1.20000 AFIX 0 C13 1 0.779307 0.440859 0.162369 11.00000 0.01623 0.01664 = 0.01374 -0.00035 0.00113 0.00024 C14 1 0.870044 0.591585 0.166227 11.00000 0.02221 0.01966 = 0.00926 0.00285 -0.00170 -0.00570 AFIX 43 H14 2 1.013712 0.618961 0.151999 11.00000 -1.20000 AFIX 0 C15 1 0.752031 0.703044 0.190807 11.00000 0.03819 0.01285 = 0.01839 0.00140 -0.00404 -0.00392 AFIX 43 H15 2 0.816335 0.805681 0.193602 11.00000 -1.20000 AFIX 0 C16 1 0.541276 0.664467 0.211155 11.00000 0.02643 0.02695 = 0.01786 -0.00488 -0.00166 0.01068 AFIX 43 H16 2 0.460507 0.740556 0.227889 11.00000 -1.20000 AFIX 0 C17 1 0.448171 0.514657 0.207090 11.00000 0.01957 0.03206 = 0.02125 -0.00143 0.00350 0.00232 AFIX 43 H17 2 0.303025 0.488001 0.220938 11.00000 -1.20000 AFIX 0 C18 1 0.566124 0.404333 0.182959 11.00000 0.01968 0.02068 = 0.02005 0.00061 0.00275 -0.00268 AFIX 43 H18 2 0.501200 0.301812 0.180310 11.00000 -1.20000 AFIX 0 C19 1 0.978783 0.186172 0.148333 11.00000 0.01430 0.02245 = 0.01389 0.00055 -0.00025 -0.00636 C20 1 0.896708 0.323138 0.133844 11.00000 0.01182 0.01891 = 0.01803 -0.00185 0.00016 -0.00592 HKLF 4 REM P212121 1425 Friedel pairs REM R1 = 0.0348 for 3169 Fo > 4sig(Fo) and 0.0407 for all 3479 data REM 190 parameters refined using 0 restraints END WGHT 0.0192 1.2399 REM Highest difference peak 0.957, deepest hole -0.673, 1-sigma level 0.071 Q1 1 0.8601 0.1290 0.2041 11.00000 0.05 0.96 ; _[local]_cod_data_source_file kk5175sup1.cif _[local]_cod_data_source_block Br2 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius ; _cod_database_code 2300468 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 Br1 Br 1.00584(6) 0.15222(3) 0.208411(7) 0.02008(9) Uani 1 1 d . C1 C 1.0534(5) 0.0467(3) 0.12299(9) 0.0146(6) Uani 1 1 d . C2 C 1.2630(5) -0.0355(4) 0.13122(9) 0.0187(6) Uani 1 1 d . H2 H 1.3675 -0.0010 0.1531 0.022 Uiso 1 1 calc R C3 C 1.3195(5) -0.1679(4) 0.10758(10) 0.0192(6) Uani 1 1 d . H3 H 1.4636 -0.2230 0.1132 0.023 Uiso 1 1 calc R C4 C 1.1685(6) -0.2202(4) 0.07592(10) 0.0205(7) Uani 1 1 d . H4 H 1.2090 -0.3104 0.0597 0.025 Uiso 1 1 calc R C5 C 0.9572(5) -0.1405(4) 0.06790(9) 0.0188(6) Uani 1 1 d . H5 H 0.8510 -0.1774 0.0466 0.023 Uiso 1 1 calc R C6 C 0.9014(5) -0.0076(3) 0.09088(9) 0.0161(6) Uani 1 1 d . H6 H 0.7581 0.0478 0.0849 0.019 Uiso 1 1 calc R C7 C 0.9118(5) 0.3675(3) 0.08774(9) 0.0146(6) Uani 1 1 d . C8 C 1.1095(5) 0.3332(3) 0.06236(10) 0.0165(6) Uani 1 1 d . H8 H 1.2392 0.2755 0.0740 0.020 Uiso 1 1 calc R C9 C 1.1187(5) 0.3827(3) 0.02032(9) 0.0166(6) Uani 1 1 d . H9 H 1.2539 0.3582 0.0033 0.020 Uiso 1 1 calc R C10 C 0.9306(5) 0.4678(4) 0.00302(9) 0.0178(7) Uani 1 1 d . H10 H 0.9370 0.5022 -0.0257 0.021 Uiso 1 1 calc R C11 C 0.7341(5) 0.5018(3) 0.02801(10) 0.0159(6) Uani 1 1 d . H11 H 0.6046 0.5594 0.0163 0.019 Uiso 1 1 calc R C12 C 0.7241(5) 0.4528(4) 0.06990(9) 0.0151(6) Uani 1 1 d . H12 H 0.5883 0.4775 0.0867 0.018 Uiso 1 1 calc R C13 C 0.7793(5) 0.4409(4) 0.16237(9) 0.0155(6) Uani 1 1 d . C14 C 0.8700(6) 0.5916(4) 0.16623(9) 0.0170(6) Uani 1 1 d . H14 H 1.0137 0.6190 0.1520 0.020 Uiso 1 1 calc R C15 C 0.7520(6) 0.7030(4) 0.19081(10) 0.0231(7) Uani 1 1 d . H15 H 0.8163 0.8057 0.1936 0.028 Uiso 1 1 calc R C16 C 0.5413(5) 0.6645(4) 0.21116(9) 0.0237(7) Uani 1 1 d . H16 H 0.4605 0.7406 0.2279 0.028 Uiso 1 1 calc R C17 C 0.4482(5) 0.5147(4) 0.20709(9) 0.0243(7) Uani 1 1 d . H17 H 0.3030 0.4880 0.2209 0.029 Uiso 1 1 calc R C18 C 0.5661(5) 0.4043(4) 0.18296(9) 0.0201(7) Uani 1 1 d . H18 H 0.5012 0.3018 0.1803 0.024 Uiso 1 1 calc R C19 C 0.9788(6) 0.1862(3) 0.14833(8) 0.0169(6) Uani 1 1 d . C20 C 0.8967(5) 0.3231(4) 0.13384(9) 0.0163(6) Uani 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.02878(16) 0.01962(13) 0.01185(12) 0.00180(10) 0.00068(17) -0.00012(17) C1 0.0134(15) 0.0128(12) 0.0175(12) 0.0012(11) 0.0027(11) -0.0034(10) C2 0.0191(15) 0.0233(16) 0.0138(14) 0.0024(13) -0.0017(12) -0.0017(13) C3 0.0165(14) 0.0195(16) 0.0216(15) 0.0069(13) 0.0052(12) 0.0048(13) C4 0.0274(18) 0.0141(15) 0.0199(16) 0.0006(13) 0.0086(14) -0.0071(14) C5 0.0193(17) 0.0184(14) 0.0186(13) 0.0014(11) 0.0017(12) -0.0078(13) C6 0.0153(13) 0.0139(15) 0.0192(14) 0.0052(12) -0.0014(12) -0.0043(11) C7 0.0146(13) 0.0133(14) 0.0160(13) 0.0004(12) -0.0016(11) -0.0052(11) C8 0.0173(14) 0.0097(14) 0.0224(15) 0.0015(12) -0.0035(12) 0.0013(12) C9 0.0179(15) 0.0150(15) 0.0170(14) -0.0052(12) 0.0047(12) -0.0016(12) C10 0.0242(17) 0.0170(14) 0.0123(12) -0.0003(12) -0.0005(11) -0.0045(12) C11 0.0130(14) 0.0149(15) 0.0197(15) 0.0012(12) -0.0064(12) 0.0007(11) C12 0.0110(14) 0.0160(14) 0.0181(14) -0.0027(12) 0.0007(12) -0.0020(12) C13 0.0162(15) 0.0166(15) 0.0137(14) -0.0004(12) 0.0011(12) 0.0002(12) C14 0.0222(16) 0.0197(15) 0.0093(12) 0.0029(11) -0.0017(12) -0.0057(12) C15 0.038(2) 0.0129(14) 0.0184(15) 0.0014(13) -0.0040(15) -0.0039(14) C16 0.0264(17) 0.0269(15) 0.0179(13) -0.0049(13) -0.0017(14) 0.0107(14) C17 0.0196(16) 0.0321(17) 0.0212(14) -0.0014(13) 0.0035(14) 0.0023(12) C18 0.0197(17) 0.0207(15) 0.0201(14) 0.0006(12) 0.0028(12) -0.0027(12) C19 0.0143(14) 0.0224(14) 0.0139(12) 0.0005(10) -0.0002(14) -0.0064(15) C20 0.0118(13) 0.0189(16) 0.0180(14) -0.0019(12) 0.0002(12) -0.0059(12) 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 Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 -11 -20 0.1119 0.0321 -11.0488 -20.0467 -0.4154 0.9256 0.1425 0 9 27 0.1000 -0.0373 9.0541 27.0551 0.5297 -0.8117 0.0203 -8 -1 -5 0.2342 -8.0090 -0.9915 -4.9628 0.5304 0.4816 -0.7306 -5 5 -26 0.2690 -4.9879 4.9861 -26.0054 -0.0467 -0.0031 -0.9555 8 2 1 0.2397 7.8243 1.6490 0.7514 -0.5872 -0.5007 0.6360 0 8 -32 0.1657 0.0246 7.9734 -32.0400 -0.5283 -0.4353 -0.7026 0 -8 32 0.1635 -0.0246 -7.9734 32.0400 0.5283 0.4353 0.7026 0 -11 13 0.1205 -0.0019 -11.0048 13.0057 0.1734 0.7569 0.5671 1 10 22 0.1033 0.9687 10.0473 22.0427 0.3677 -0.9086 0.0074 0 -1 -44 0.2086 0.4019 -1.1636 -44.0840 -0.8188 0.2905 -0.4951 0 11 -14 0.1378 0.1294 11.4440 -13.5101 -0.1899 -0.7933 -0.5784 7 -4 -15 0.2455 7.0329 -4.0431 -15.0700 -0.8357 0.0425 0.5672 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C6 118.7(3) C2 C1 C19 122.6(3) C6 C1 C19 118.6(3) C3 C2 C1 120.1(3) C3 C2 H2 119.9 C1 C2 H2 119.9 C4 C3 C2 120.6(3) C4 C3 H3 119.7 C2 C3 H3 119.7 C3 C4 C5 119.7(3) C3 C4 H4 120.2 C5 C4 H4 120.2 C6 C5 C4 120.0(3) C6 C5 H5 120.0 C4 C5 H5 120.0 C5 C6 C1 120.8(3) C5 C6 H6 119.6 C1 C6 H6 119.6 C12 C7 C8 118.4(3) C12 C7 C20 118.5(3) C8 C7 C20 123.0(3) C9 C8 C7 120.7(3) C9 C8 H8 119.7 C7 C8 H8 119.7 C10 C9 C8 120.2(3) C10 C9 H9 119.9 C8 C9 H9 119.9 C11 C10 C9 119.3(3) C11 C10 H10 120.3 C9 C10 H10 120.3 C10 C11 C12 120.7(3) C10 C11 H11 119.7 C12 C11 H11 119.7 C11 C12 C7 120.7(3) C11 C12 H12 119.7 C7 C12 H12 119.7 C14 C13 C18 118.7(3) C14 C13 C20 120.8(3) C18 C13 C20 120.3(3) C13 C14 C15 120.4(3) C13 C14 H14 119.8 C15 C14 H14 119.8 C16 C15 C14 120.0(3) C16 C15 H15 120.0 C14 C15 H15 120.0 C15 C16 C17 119.9(3) C15 C16 H16 120.1 C17 C16 H16 120.1 C18 C17 C16 120.0(3) C18 C17 H17 120.0 C16 C17 H17 120.0 C17 C18 C13 121.0(3) C17 C18 H18 119.5 C13 C18 H18 119.5 C20 C19 C1 127.6(2) C20 C19 Br1 119.7(2) C1 C19 Br1 112.63(19) C19 C20 C13 122.1(3) C19 C20 C7 122.0(3) C13 C20 C7 115.8(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C19 1.919(3) C1 C2 1.391(4) C1 C6 1.400(4) C1 C19 1.491(4) C2 C3 1.388(4) C2 H2 0.9500 C3 C4 1.381(4) C3 H3 0.9500 C4 C5 1.388(4) C4 H4 0.9500 C5 C6 1.380(4) C5 H5 0.9500 C6 H6 0.9500 C7 C12 1.396(4) C7 C8 1.396(4) C7 C20 1.502(4) C8 C9 1.390(4) C8 H8 0.9500 C9 C10 1.390(4) C9 H9 0.9500 C10 C11 1.384(4) C10 H10 0.9500 C11 C12 1.384(4) C11 H11 0.9500 C12 H12 0.9500 C13 C14 1.387(4) C13 C18 1.394(4) C13 C20 1.498(4) C14 C15 1.392(4) C14 H14 0.9500 C15 C16 1.383(5) C15 H15 0.9500 C16 C17 1.385(5) C16 H16 0.9500 C17 C18 1.377(4) C17 H17 0.9500 C18 H18 0.9500 C19 C20 1.335(4) 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 C6 C1 C2 C3 0.6(4) C19 C1 C2 C3 177.7(3) C1 C2 C3 C4 -0.5(4) C2 C3 C4 C5 -0.5(4) C3 C4 C5 C6 1.4(4) C4 C5 C6 C1 -1.3(4) C2 C1 C6 C5 0.3(4) C19 C1 C6 C5 -176.9(3) C12 C7 C8 C9 -0.2(4) C20 C7 C8 C9 -177.3(3) C7 C8 C9 C10 0.3(4) C8 C9 C10 C11 -0.4(4) C9 C10 C11 C12 0.4(4) C10 C11 C12 C7 -0.3(5) C8 C7 C12 C11 0.2(4) C20 C7 C12 C11 177.4(3) C18 C13 C14 C15 1.1(4) C20 C13 C14 C15 176.2(3) C13 C14 C15 C16 -0.8(5) C14 C15 C16 C17 0.1(5) C15 C16 C17 C18 0.3(4) C16 C17 C18 C13 0.0(5) C14 C13 C18 C17 -0.7(4) C20 C13 C18 C17 -175.8(3) C2 C1 C19 C20 134.3(3) C6 C1 C19 C20 -48.6(4) C2 C1 C19 Br1 -46.7(3) C6 C1 C19 Br1 130.4(2) C1 C19 C20 C13 166.6(3) Br1 C19 C20 C13 -12.3(4) C1 C19 C20 C7 -12.1(5) Br1 C19 C20 C7 169.0(2) C14 C13 C20 C19 121.6(3) C18 C13 C20 C19 -63.4(4) C14 C13 C20 C7 -59.6(4) C18 C13 C20 C7 115.4(3) C12 C7 C20 C19 143.5(3) C8 C7 C20 C19 -39.4(4) C12 C7 C20 C13 -35.2(4) C8 C7 C20 C13 141.8(3) _cod_database_fobs_code 2300468