#------------------------------------------------------------------------------ #$Date: 2016-03-03 14:34:26 +0000 (Thu, 03 Mar 2016) $ #$Revision: 177179 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500028.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500028 loop_ _publ_author_name 'Thierry Maris' _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _publ_section_title ; 2-Naphthalenecarboxaldehyde ; _journal_name_full 'Personal communication to COD' _journal_year 2016 _chemical_formula_moiety 'C11 H8 O' _chemical_formula_sum 'C11 H8 O' _chemical_formula_weight 156.17 _chemical_name_common 2-Formylnaphthalene _chemical_name_systematic 2-Naphthalenecarboxaldehyde _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _audit_creation_date 2015-12-03 _audit_creation_method ; Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) ; _cell_angle_alpha 90 _cell_angle_beta 92.703(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.3287(4) _cell_length_b 7.4523(4) _cell_length_c 16.8507(10) _cell_measurement_reflns_used 4458 _cell_measurement_temperature 100 _cell_measurement_theta_max 60.719 _cell_measurement_theta_min 4.572 _cell_volume 793.85(8) _computing_cell_refinement ; SAINT (2013) V8.35A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_collection ; APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_reduction ; SAINT (2013) V8.35A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'CMOS Area detector' _diffrn_detector_area_resol_mean 10.24 _diffrn_detector_type 'Bruker Photon 100 CMOS Detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker Venture Metaljet' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_collimation 'Focusing mirrors' _diffrn_radiation_monochromator 'Helios MX Mirror Optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0610 _diffrn_reflns_av_unetI/netI 0.0353 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 13236 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 60.725 _diffrn_reflns_theta_min 4.571 _diffrn_source 'Metal Jet' _diffrn_source_target Ga _diffrn_source_type 'Gallium Liquid Metal Jet Source' _exptl_absorpt_coefficient_mu 0.420 _exptl_absorpt_correction_T_max 0.7519 _exptl_absorpt_correction_T_min 0.6510 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1509 before and 0.0696 after correction. The Ratio of minimum to maximum transmission is 0.8658. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.307 _exptl_crystal_description Block _exptl_crystal_F_000 328 _exptl_crystal_preparation 'commercial source' _exptl_crystal_recrystallization_method 'extracted from the bottle as received' _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector, a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode. ; _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _refine_diff_density_max 0.467 _refine_diff_density_min -0.180 _refine_diff_density_rms 0.070 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 141 _refine_ls_number_reflns 1830 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0648 _refine_ls_R_factor_gt 0.0480 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.0974P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1243 _refine_ls_wR_factor_ref 0.1373 _reflns_Friedel_coverage 0.000 _reflns_friedel_fraction_full . _reflns_friedel_fraction_max . _reflns_number_gt 1413 _reflns_number_total 1830 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file PhPhCHO.cif _cod_data_source_block phphcho _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas ; _cod_database_code 3500028 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.979 _shelx_estimated_absorpt_t_min 0.955 _olex2_refinement_description ; ; _shelx_res_file ; phphcho.res created by SHELXL-2014/7 TITL phphcho_a.res in P2(1)/c REM Old TITL PhPhCHO in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.134, Rweak 0.002, Alpha 0.012, Orientation as input REM Formula found by SHELXT: C11 O CELL 1.34139 6.3287 7.4523 16.8507 90 92.703 90 ZERR 4 0.0004 0.0004 0.001 0 0.004 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O DISP C 0.014 0.007 57.748 DISP H -0 0 0.648 DISP O 0.039 0.025 193.954 UNIT 44 32 4 L.S. 25 PLAN 6 SIZE 0.05 0.11 0.11 TEMP -173 ACTA BOND $H LIST 4 fmap 2 MORE -1 CONF HTAB REM REM REM WGHT 0.083600 0.097400 FVAR 0.85678 O1 3 0.355681 0.305684 0.534309 11.00000 0.04507 0.03800 = 0.02513 0.00107 -0.01157 -0.00851 C1 1 0.539950 0.321785 0.660710 11.00000 0.02058 0.01315 = 0.02130 -0.00257 -0.00195 0.00218 C2 1 0.719645 0.412566 0.633068 11.00000 0.02605 0.01459 = 0.01827 -0.00009 0.00243 0.00361 H2 2 0.718456 0.444538 0.574499 11.00000 0.03115 C3 1 0.885410 0.451805 0.684904 11.00000 0.02000 0.01373 = 0.02257 0.00046 0.00453 0.00106 H3 2 1.010068 0.514557 0.667189 11.00000 0.02599 C4 1 0.880191 0.405460 0.766808 11.00000 0.01899 0.01157 = 0.02084 -0.00103 0.00105 0.00180 C5 1 1.052600 0.443087 0.821371 11.00000 0.01938 0.01368 = 0.02694 -0.00295 -0.00174 0.00075 H5 2 1.179776 0.502910 0.801130 11.00000 0.02665 C6 1 1.043935 0.396397 0.899611 11.00000 0.02830 0.01616 = 0.02586 -0.00402 -0.00738 0.00340 H6 2 1.163205 0.417042 0.936831 11.00000 0.03795 C7 1 0.862330 0.313076 0.927777 11.00000 0.03950 0.01706 = 0.01648 -0.00024 -0.00065 0.00240 H7 2 0.854169 0.280416 0.983734 11.00000 0.03881 C8 1 0.691219 0.276502 0.877243 11.00000 0.02886 0.01513 = 0.02084 0.00020 0.00474 -0.00033 H8 2 0.565888 0.219830 0.897601 11.00000 0.02413 C9 1 0.697744 0.319486 0.795159 11.00000 0.02072 0.01131 = 0.01956 -0.00080 0.00137 0.00136 C10 1 0.528730 0.278021 0.739754 11.00000 0.01863 0.01300 = 0.02294 -0.00108 0.00210 0.00049 H10 2 0.405520 0.217676 0.758623 11.00000 0.02597 C11 1 0.361595 0.273535 0.604752 11.00000 0.02526 0.01922 = 0.02672 -0.00177 -0.00378 -0.00050 H11 2 0.242835 0.210774 0.629659 11.00000 0.02717 HKLF 4 REM phphcho_a.res in P2(1)/c REM R1 = 0.0480 for 1413 Fo > 4sig(Fo) and 0.0648 for all 1830 data REM 141 parameters refined using 0 restraints END WGHT 0.0835 0.0974 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.467, deepest hole -0.180, 1-sigma level 0.070 Q1 1 0.5333 0.3071 0.6974 11.00000 0.05 0.47 Q2 1 0.4693 0.3008 0.6357 11.00000 0.05 0.45 Q3 1 0.6867 0.3122 0.8379 11.00000 0.05 0.42 Q4 1 0.8861 0.4228 0.7252 11.00000 0.05 0.42 Q5 1 0.6321 0.2966 0.7692 11.00000 0.05 0.39 Q6 1 0.9604 0.4212 0.7941 11.00000 0.05 0.38 ; _shelx_res_checksum 67873 _shelx_hkl_file ; 1 0 0 21.80 2.30 -1 0 0 21.10 1.60 -1 0 0 19.40 2.40 -1 0 0 21.60 1.80 -2 0 0 28.80 1.80 -3 0 0 323.17 18.20 -3 0 0 301.37 18.80 -3 0 0 303.57 18.20 -3 0 0 295.17 18.00 -3 0 0 289.97 18.40 -3 0 0 303.77 18.10 -4 0 0 162.18 9.60 -4 0 0 154.38 9.30 -4 0 0 150.18 9.30 -4 0 0 161.98 9.90 -4 0 0 151.28 9.20 -4 0 0 135.09 10.60 -5 0 0 611.44 37.70 -5 0 0 651.43 37.90 -5 0 0 681.03 38.00 -5 0 0 609.74 38.30 -5 0 0 636.04 37.80 -5 0 0 617.54 38.20 -6 0 0 29.80 3.20 -6 0 0 17.00 5.60 -6 0 0 33.50 3.80 -6 0 0 40.90 6.40 -6 0 0 30.60 3.60 -6 0 0 34.50 2.90 -7 0 0 8.10 2.00 -7 0 0 9.70 3.20 -7 0 0 4.50 2.10 -8 0 0 -1.10 3.60 -8 0 0 0.30 2.10 0 -1 0 -5.00 0.40 0 -1 0 -3.60 1.50 0 -1 0 -5.00 0.40 0 1 0 -3.90 1.50 -1 -1 0 1045.40 64.29 -1 -1 0 1038.50 64.39 1 -1 0 1199.58 65.09 -1 -1 0 1122.19 65.09 -1 -1 0 1031.90 64.39 1 1 0 1106.39 64.29 -1 1 0 1106.69 64.29 1 1 0 1168.48 65.09 -1 1 0 966.90 64.29 -2 -1 0 308.57 18.80 -2 -1 0 308.37 18.60 2 -1 0 312.77 20.00 -2 -1 0 318.17 18.70 -2 -1 0 303.27 20.10 -2 -1 0 309.17 18.90 -2 1 0 311.07 18.70 2 1 0 344.87 20.00 -2 1 0 305.47 18.60 -3 -1 0 45.00 3.00 -3 -1 0 43.50 3.50 -3 -1 0 46.20 3.30 -3 -1 0 43.10 2.80 -3 -1 0 48.40 3.50 -3 -1 0 47.70 3.00 -3 -1 0 36.00 4.30 -3 -1 0 39.50 4.70 -3 1 0 44.90 2.80 -3 1 0 45.50 3.00 -3 1 0 45.70 3.80 -3 1 0 41.80 3.40 -3 1 0 46.80 3.30 -4 -1 0 40.00 5.50 -4 -1 0 61.19 4.10 4 -1 0 56.89 5.50 -4 -1 0 53.89 4.00 -4 -1 0 57.39 3.70 -4 -1 0 56.19 3.50 -4 -1 0 56.09 4.40 -4 -1 0 58.79 3.70 -4 1 0 56.19 3.70 -4 1 0 50.39 4.80 -4 1 0 53.09 3.50 -4 1 0 40.70 6.00 -4 1 0 57.99 3.70 -4 1 0 60.79 4.00 -4 1 0 55.29 4.50 -5 -1 0 56.39 3.90 -5 -1 0 53.79 4.80 -5 -1 0 59.49 3.80 -5 -1 0 53.39 4.90 -5 -1 0 53.29 4.30 -5 -1 0 57.49 3.80 -5 1 0 54.19 5.00 -5 1 0 56.69 3.90 -5 1 0 51.59 4.30 -5 1 0 49.20 3.70 -5 1 0 54.79 3.80 -6 -1 0 1018.00 61.09 -6 -1 0 1094.79 60.99 -6 -1 0 1012.20 61.39 -6 -1 0 1055.09 61.69 -6 1 0 1067.29 61.49 -6 1 0 941.31 60.89 -6 1 0 985.10 60.89 -6 1 0 1026.40 61.09 -7 -1 0 28.40 3.90 -7 -1 0 33.30 3.30 -7 -1 0 24.40 3.00 -7 1 0 36.40 4.90 -7 1 0 33.70 3.90 -8 -1 0 0.00 2.90 -8 -1 0 2.00 2.30 -8 1 0 1.00 2.20 -8 1 0 1.90 3.30 0 -2 0 2854.31 182.28 0 -2 0 2861.31 182.28 0 -2 0 3508.95 183.68 0 2 0 3106.79 183.48 -1 -2 0 5589.94 364.56 1 -2 0 6565.94 365.76 -1 -2 0 6128.29 365.76 1 -2 0 6087.89 365.66 -1 -2 0 6187.38 364.56 1 2 0 6414.96 365.76 -2 -2 0 71.99 4.70 -2 -2 0 60.69 4.70 -2 -2 0 67.39 4.50 2 -2 0 64.49 8.40 -2 -2 0 72.29 5.10 -2 -2 0 82.79 9.70 2 -2 0 95.19 8.80 -2 2 0 66.99 4.30 -2 2 0 64.39 4.20 2 2 0 70.79 4.20 -2 2 0 72.09 4.20 -3 -2 0 72.69 4.60 -3 -2 0 68.69 4.60 -3 -2 0 75.99 4.80 -3 -2 0 72.69 4.50 -3 -2 0 71.19 4.90 -3 -2 0 65.79 5.50 -3 -2 0 57.39 5.90 -3 2 0 74.89 4.90 -3 2 0 75.59 5.10 3 2 0 76.59 4.40 -3 2 0 76.09 4.60 -3 2 0 70.59 4.50 4 -2 0 17.20 3.00 -4 -2 0 11.30 3.20 -4 -2 0 15.40 2.00 -4 -2 0 17.40 2.30 -4 -2 0 10.80 3.20 -4 -2 0 13.20 1.80 -4 2 0 14.70 2.10 -4 2 0 14.60 1.80 -4 2 0 11.70 4.10 -4 2 0 14.00 1.60 -4 2 0 14.80 1.50 -4 2 0 15.40 1.40 -5 -2 0 7.90 2.00 5 -2 0 -3.00 4.30 -5 -2 0 5.80 1.10 -5 -2 0 4.60 2.10 -5 -2 0 7.30 1.80 -5 -2 0 6.90 3.90 -5 2 0 8.20 2.30 -6 -2 0 169.78 10.10 -6 -2 0 154.88 10.40 -6 -2 0 161.68 10.90 -6 -2 0 164.68 11.30 -6 2 0 164.18 10.40 -6 2 0 149.88 10.00 6 2 0 156.88 12.30 -6 2 0 164.18 10.90 -7 -2 0 0.90 3.10 -7 -2 0 5.50 2.20 -7 -2 0 4.80 5.90 -7 -2 0 3.00 1.70 -7 2 0 0.60 2.00 -7 2 0 -0.50 2.80 -8 -2 0 0.70 2.90 -8 2 0 7.40 3.20 -8 2 0 2.70 2.00 0 -3 0 0.00 0.80 0 -3 0 -9.60 9.30 0 3 0 1.40 0.60 1 -3 0 265.07 18.60 1 -3 0 226.28 15.00 -1 -3 0 253.37 19.50 -1 -3 0 266.07 15.10 1 -3 0 222.48 18.40 -1 -3 0 248.28 15.00 1 3 0 278.97 18.90 -1 3 0 242.18 14.90 -1 3 0 226.28 15.00 1 3 0 274.47 14.90 -2 -3 0 34.60 2.40 -2 -3 0 34.60 2.60 -2 -3 0 34.50 3.00 -2 3 0 32.40 2.30 -2 3 0 30.80 2.20 -2 3 0 31.50 2.30 -2 3 0 28.30 3.00 -2 3 0 30.10 2.30 2 3 0 33.70 2.80 -3 -3 0 7.30 2.10 -3 -3 0 9.60 1.60 -3 -3 0 8.60 2.10 -3 -3 0 6.30 2.70 -3 -3 0 14.00 1.50 -3 -3 0 14.70 2.10 3 3 0 14.30 1.50 -3 3 0 8.80 1.70 -3 3 0 9.00 1.00 -3 3 0 9.00 1.20 -3 3 0 10.60 1.50 3 3 0 14.00 2.00 -4 -3 0 0.70 0.80 4 -3 0 2.10 2.40 -4 -3 0 -3.00 2.80 -4 -3 0 2.80 1.40 -4 -3 0 4.20 2.90 -4 -3 0 4.30 1.70 -4 -3 0 3.40 2.90 -4 -3 0 3.20 1.60 4 3 0 0.90 2.00 -4 3 0 0.70 1.20 -4 3 0 2.50 1.70 -5 -3 0 288.37 17.20 5 -3 0 281.27 18.00 -5 -3 0 287.37 16.60 -5 -3 0 269.07 17.00 -5 -3 0 245.78 16.70 -5 3 0 264.87 17.00 -5 3 0 260.27 16.40 -5 3 0 289.07 16.70 5 3 0 263.37 17.10 -6 -3 0 15.60 3.00 -6 -3 0 20.60 3.40 -6 -3 0 14.00 5.80 -6 -3 0 16.70 3.20 -6 -3 0 20.30 2.50 -6 3 0 12.90 2.00 -6 3 0 20.50 3.20 -6 3 0 15.20 2.50 -7 -3 0 286.17 20.10 -7 -3 0 287.27 18.50 -7 -3 0 299.87 17.90 -7 3 0 301.67 18.40 -7 3 0 285.27 18.10 0 -4 0 75.49 5.50 0 -4 0 85.19 5.80 0 -4 0 76.89 5.80 0 4 0 89.79 5.30 0 4 0 84.29 5.30 -1 -4 0 425.86 24.40 -1 -4 0 424.46 24.30 1 -4 0 399.96 24.20 -1 -4 0 389.96 24.10 -1 -4 0 409.06 24.10 -1 4 0 385.36 24.00 -1 4 0 403.36 24.00 1 4 0 379.56 24.00 1 4 0 401.36 24.00 -2 -4 0 0.90 1.00 -2 -4 0 3.40 3.20 -2 -4 0 0.70 1.10 -2 -4 0 0.80 1.50 2 -4 0 -0.40 2.30 2 4 0 0.90 1.10 -2 4 0 -1.30 1.10 -2 4 0 4.60 1.40 -2 4 0 0.10 0.90 2 4 0 -0.80 1.00 -3 -4 0 1.20 1.90 -3 -4 0 3.60 1.00 -3 -4 0 -0.20 3.10 -3 -4 0 3.90 2.10 -3 -4 0 2.80 1.40 -3 -4 0 1.70 1.30 3 -4 0 1.10 2.30 -3 4 0 2.80 0.80 -3 4 0 1.20 1.40 -3 4 0 0.40 1.40 3 4 0 2.50 1.60 -3 4 0 4.80 1.60 -4 -4 0 16.90 2.20 -4 -4 0 7.50 3.30 4 -4 0 19.10 3.50 -4 -4 0 10.20 4.00 -4 -4 0 14.50 2.40 -4 -4 0 13.30 3.40 -4 -4 0 15.00 1.70 4 4 0 15.10 2.40 -4 4 0 12.90 1.40 -4 4 0 17.30 2.40 -4 4 0 16.10 2.10 -5 -4 0 3.40 2.20 -5 -4 0 8.20 4.60 5 -4 0 0.40 3.70 -5 -4 0 0.10 1.30 -5 -4 0 0.00 2.10 -5 4 0 2.40 2.20 -5 4 0 1.70 1.90 -5 4 0 1.20 1.10 -6 -4 0 23.50 3.50 6 -4 0 25.60 7.90 -6 -4 0 29.60 4.40 -6 -4 0 29.70 2.80 -6 -4 0 15.20 5.90 -6 4 0 14.20 2.70 -6 4 0 21.40 3.20 -6 4 0 19.10 2.60 -7 -4 0 21.20 2.70 -7 -4 0 16.90 3.40 -7 -4 0 23.40 5.50 -7 4 0 19.80 2.70 -7 4 0 26.50 3.30 0 -5 0 -2.30 1.60 0 -5 0 -0.90 2.20 0 -5 0 1.40 2.00 0 5 0 -0.30 0.90 0 5 0 1.10 1.30 -1 -5 0 10.20 3.00 1 -5 0 6.00 2.10 -1 -5 0 5.50 1.60 1 -5 0 6.30 2.20 -1 -5 0 8.30 1.70 -1 -5 0 3.70 1.90 -1 5 0 5.00 1.70 -1 5 0 5.40 1.10 1 5 0 3.30 1.60 1 5 0 4.70 1.10 -2 -5 0 12.20 1.80 2 -5 0 16.60 3.50 -2 -5 0 12.30 2.60 2 -5 0 22.40 3.10 -2 -5 0 14.80 2.00 -2 5 0 15.10 1.70 2 5 0 17.40 2.20 -2 5 0 14.30 1.80 2 5 0 12.20 1.40 -3 -5 0 7.70 4.60 -3 -5 0 12.10 2.90 -3 -5 0 18.00 2.60 -3 -5 0 16.70 2.10 -3 -5 0 15.90 2.70 -3 -5 0 20.30 2.50 3 -5 0 21.40 3.40 -3 5 0 17.90 1.90 3 5 0 24.20 2.80 -3 5 0 16.40 2.10 -3 5 0 19.60 2.20 -4 -5 0 -1.00 2.90 -4 -5 0 2.30 1.50 -4 -5 0 0.90 2.10 -4 -5 0 -4.30 3.30 -4 -5 0 0.90 1.90 -4 -5 0 0.40 4.60 4 -5 0 4.40 3.50 -4 5 0 -0.90 1.70 -4 5 0 0.80 1.10 4 5 0 0.00 2.30 -4 5 0 -1.10 1.70 5 -5 0 3.30 4.80 -5 -5 0 5.40 1.70 -5 -5 0 4.00 2.50 -5 -5 0 -0.30 5.70 -5 -5 0 3.30 2.80 -5 5 0 4.50 2.20 -5 5 0 9.30 2.40 -5 5 0 5.00 1.60 -5 5 0 7.80 1.50 -6 -5 0 67.19 5.20 -6 -5 0 70.79 7.70 6 -5 0 57.89 9.30 -6 -5 0 71.09 6.30 -6 5 0 78.59 5.90 -6 5 0 68.09 5.80 -7 -5 0 17.30 2.70 -7 -5 0 19.40 6.10 -7 -5 0 18.70 3.30 -7 5 0 22.50 2.90 0 -6 0 139.29 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8 1.80 3.20 2 -4 -8 4.40 1.30 -2 -4 8 1.10 2.20 -2 -4 8 -1.90 6.50 -2 4 8 2.60 1.10 -2 4 8 0.90 0.70 -2 4 8 4.90 4.30 -2 4 8 4.50 1.20 -2 4 8 3.30 1.20 -1 -4 8 126.29 8.40 -1 -4 8 119.49 7.70 -1 -4 8 113.29 11.10 1 -4 -8 120.19 7.90 -1 4 8 122.49 7.80 -1 4 8 127.89 10.90 -1 4 8 125.89 7.60 1 4 -8 132.39 7.70 0 -4 8 3.70 2.10 0 -4 -8 4.50 1.30 0 -4 8 2.10 4.20 0 -4 8 5.90 1.70 0 -4 8 3.60 3.90 0 4 -8 3.00 1.00 0 4 8 4.80 1.30 0 4 8 4.10 0.70 1 -4 8 232.58 17.10 1 -4 8 243.78 15.60 -1 -4 -8 252.57 15.30 -1 4 -8 258.37 15.10 1 4 8 252.77 15.00 1 4 8 253.47 15.40 -2 -4 -8 3.60 1.40 2 -4 8 1.30 4.30 -2 -4 -8 1.50 1.10 -2 -4 -8 1.20 1.50 -2 -4 -8 3.00 1.80 2 4 8 2.80 1.60 2 4 8 2.00 1.00 -3 -4 -8 12.10 2.40 3 -4 8 9.80 5.10 -3 -4 -8 9.60 1.40 -3 -4 -8 10.50 2.40 3 4 8 10.60 2.20 -3 4 -8 12.50 2.30 -3 4 -8 10.60 1.30 -4 -4 -8 53.29 3.80 -4 -4 -8 53.19 5.00 -4 -4 -8 49.60 4.40 4 -4 8 41.80 7.40 -4 -4 -8 54.19 5.60 -4 -4 -8 46.80 5.70 -4 4 -8 54.59 5.10 -4 4 -8 48.50 3.60 -4 4 -8 48.80 5.00 -5 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-4 3 18 19.00 7.20 -3 -3 18 69.59 7.20 -3 -3 18 71.99 9.10 3 -3 -18 63.49 6.00 -3 -3 18 77.19 5.10 -3 3 18 70.89 5.80 -3 3 18 82.79 9.90 -3 3 18 72.29 5.50 2 -3 -18 31.60 4.30 -2 -3 18 30.90 3.30 -2 -3 18 53.49 6.80 -2 -3 18 34.20 4.40 -2 3 18 33.70 3.90 -2 3 18 31.80 8.80 -2 3 18 30.70 3.70 -1 -3 18 11.20 3.00 -1 -3 18 19.30 9.50 -1 -3 18 9.70 1.80 1 -3 -18 10.60 2.40 -1 3 18 8.80 2.00 0 -3 -18 27.80 3.70 0 -3 18 28.70 3.00 0 -3 18 31.10 3.80 0 -3 18 30.00 9.40 0 3 18 32.70 3.50 -1 -3 -18 6.90 2.80 1 -3 18 -2.10 7.90 1 -3 18 6.20 1.70 1 -3 18 3.20 2.40 1 3 18 4.70 2.30 -2 -3 -18 31.00 3.80 2 -3 18 33.40 3.60 2 -3 18 27.50 9.00 2 -3 18 24.20 2.80 3 -3 18 39.30 9.90 -3 -3 -18 29.40 4.40 3 -3 18 40.90 4.90 -3 3 -18 27.00 3.40 3 3 18 23.80 3.50 3 -4 -18 16.90 3.80 -3 -4 18 16.50 2.40 -3 -4 18 14.20 5.70 -3 4 18 17.70 2.80 2 -4 -18 74.69 5.80 -2 -4 18 70.89 5.10 -2 -4 18 69.19 8.00 -2 -4 18 64.79 7.10 -2 4 18 70.59 5.40 -1 -4 18 5.40 1.70 -1 -4 18 7.00 3.50 1 -4 -18 4.80 2.50 -1 -4 18 3.10 10.90 -1 4 18 4.50 1.90 0 -4 18 4.80 3.10 0 -4 18 11.00 10.20 1 -4 18 -3.10 1.70 1 -4 18 -0.60 2.80 1 -4 18 0.00 8.60 -1 -4 -18 3.50 2.60 1 4 18 -1.20 2.40 2 -4 18 4.60 1.90 -2 -4 -18 -1.80 3.40 -2 -4 -18 -1.00 2.50 2 -4 18 -10.40 9.00 2 4 18 -1.00 3.70 2 4 18 1.30 3.10 -2 -5 18 9.00 7.20 -2 -5 18 14.60 4.70 -2 5 18 12.40 2.30 1 -5 -18 19.20 3.00 -1 -5 18 16.20 4.40 -1 -5 18 11.30 2.50 -1 -5 18 -10.80 12.20 -1 5 18 18.70 3.00 0 -5 18 -0.50 1.90 0 -5 18 -0.90 4.20 0 -5 -18 -1.70 2.60 0 -5 18 1.80 10.90 0 5 18 1.00 2.10 1 -5 18 6.60 4.40 1 -5 18 6.10 10.50 -1 -5 -18 -2.90 3.10 1 -5 18 -2.30 2.00 1 5 18 -0.80 2.40 -4 0 19 1.40 6.50 -4 0 19 -0.70 1.70 -4 0 19 -9.40 6.00 4 0 -19 2.80 2.60 -3 0 19 -1.00 4.50 -3 0 19 1.50 1.40 3 0 -19 0.70 2.10 -3 0 19 17.70 6.70 -2 0 19 -3.30 1.40 -2 0 19 2.20 3.70 2 0 -19 -1.10 1.90 -2 0 19 -0.60 7.40 -1 0 19 -0.90 2.30 1 0 -19 0.90 1.90 -1 0 19 -1.50 2.70 -1 0 19 0.30 1.60 0 0 19 -0.70 1.50 0 0 19 -1.40 2.20 0 0 19 1.30 2.40 0 0 -19 -1.00 1.90 1 0 19 -0.40 1.70 1 0 19 -1.80 2.30 -1 0 -19 -2.80 3.10 2 0 19 1.00 2.10 -3 0 -19 -4.10 3.00 3 0 19 0.30 2.80 -3 0 -19 -0.90 3.30 -4 -1 19 3.80 6.00 -4 -1 19 2.90 4.80 -4 -1 19 -0.30 1.70 4 -1 -19 3.40 3.50 -4 1 19 -0.20 6.10 -4 1 19 -0.60 1.90 4 1 -19 3.30 2.60 -3 -1 19 16.80 6.40 3 -1 -19 26.20 3.50 -3 -1 19 20.40 4.30 -3 -1 19 21.90 2.30 -3 1 19 22.10 2.30 -3 1 19 20.10 4.00 -3 1 19 16.10 10.10 -3 1 19 38.50 7.60 -2 -1 19 8.50 3.30 -2 -1 19 14.80 7.20 2 -1 -19 10.60 2.40 -2 -1 19 7.40 1.60 -2 1 19 5.90 7.80 -2 1 19 2.50 2.60 -2 1 19 6.80 4.30 -2 1 19 6.60 1.70 1 -1 -19 1.80 1.90 -1 -1 19 2.40 2.90 -1 -1 19 0.00 1.40 -1 1 19 0.30 3.20 -1 1 19 3.20 1.70 -1 1 19 -0.90 2.30 0 -1 19 10.90 1.80 0 -1 19 7.20 2.60 0 -1 -19 9.60 2.20 0 1 19 11.00 3.00 0 1 19 6.10 2.20 0 1 19 8.60 1.90 0 1 -19 8.60 2.50 1 -1 19 3.20 2.50 1 -1 19 7.90 1.80 -1 -1 -19 3.20 4.10 1 1 19 1.80 2.50 1 1 19 6.40 2.70 -1 1 -19 2.70 2.90 2 -1 19 25.40 3.40 2 -1 19 20.90 2.60 3 -1 19 2.40 2.30 -3 -1 -19 2.10 2.60 -3 -1 -19 4.30 3.10 -3 1 -19 5.20 1.60 -3 1 -19 -1.60 3.60 -4 -2 19 42.40 3.80 -4 -2 19 31.80 7.20 -4 -2 19 41.50 5.50 -4 2 19 52.39 8.10 -3 -2 19 -1.20 3.50 -3 -2 19 1.50 1.60 3 -2 -19 5.40 2.50 -3 -2 19 7.30 6.50 -3 2 19 3.40 1.90 -3 2 19 -5.90 7.60 -3 2 19 0.60 3.10 -2 -2 19 18.90 3.40 -2 -2 19 16.50 2.30 -2 -2 19 23.40 7.60 2 -2 -19 17.00 2.50 -2 2 19 27.90 9.20 -2 2 19 20.10 2.30 -2 2 19 9.60 2.60 1 -2 -19 2.00 2.20 -1 -2 19 2.40 1.40 -1 -2 19 5.70 2.80 -1 2 19 4.10 2.00 -1 2 19 1.80 1.90 0 -2 -19 -1.10 2.10 0 -2 19 1.30 1.50 0 -2 19 -0.40 2.30 0 2 19 0.00 1.80 0 2 19 0.20 3.70 0 2 -19 0.00 3.80 -1 -2 -19 10.90 2.70 1 -2 19 19.10 13.50 1 -2 19 18.10 2.90 1 2 19 11.60 3.50 1 2 19 12.80 2.70 2 -2 19 7.10 2.60 2 -2 19 5.50 2.00 2 -2 19 2.90 10.00 -2 -2 -19 2.10 3.80 2 2 19 2.90 2.50 2 2 19 11.70 3.20 -2 2 -19 2.70 1.60 3 -2 19 155.98 9.70 -3 -2 -19 133.49 9.50 3 -2 19 123.89 8.90 -3 2 -19 136.89 8.60 -3 -3 19 78.09 9.30 -3 -3 19 94.69 6.20 3 -3 -19 103.59 7.20 -3 3 19 87.29 10.00 -3 3 19 85.29 7.10 -2 -3 19 -8.60 7.10 -2 -3 19 1.90 3.10 2 -3 -19 3.60 2.40 -2 -3 19 -3.80 1.60 -2 3 19 2.70 2.10 1 -3 -19 7.90 2.40 -1 -3 19 8.20 3.20 -1 -3 19 6.90 1.60 -1 3 19 3.70 2.10 0 -3 19 -5.70 8.50 0 -3 -19 6.90 2.40 0 -3 19 1.30 1.50 0 -3 19 1.60 2.80 0 3 19 0.70 1.90 1 -3 19 22.90 2.30 1 -3 19 32.90 9.80 1 -3 19 23.40 3.20 -1 -3 -19 20.10 3.30 1 3 19 12.60 2.60 2 -3 19 6.10 1.90 -2 -3 -19 6.80 2.50 2 -3 19 3.30 9.20 2 -3 19 6.50 2.60 -2 -3 -19 9.70 4.00 -2 3 -19 6.40 1.50 -2 -4 19 6.80 2.00 2 -4 -19 0.80 2.70 -2 -4 19 -0.20 3.80 -2 4 19 2.30 2.30 1 -4 -19 33.70 3.90 -1 -4 19 22.00 4.00 -1 -4 19 27.10 2.60 -1 4 19 20.70 2.70 0 -4 19 11.30 9.40 0 -4 19 1.10 1.70 0 -4 -19 1.80 2.60 0 -4 19 2.00 3.40 0 4 19 -1.10 2.00 -1 -4 -19 4.60 2.80 1 -4 19 18.00 9.80 1 -4 19 5.30 1.90 1 -4 19 6.40 3.20 -1 -4 -19 7.20 3.10 1 4 19 8.80 3.10 -3 0 20 -3.90 7.40 3 0 -20 2.00 2.30 -3 0 20 2.40 1.60 -3 0 20 2.20 4.90 2 0 -20 23.30 3.30 -2 0 20 19.90 2.20 -2 0 20 25.20 4.30 -1 0 20 -1.60 3.10 1 0 -20 0.10 2.20 -1 0 20 -0.60 1.60 0 0 20 25.80 3.00 0 0 -20 24.00 3.10 0 0 20 27.00 3.50 -1 0 -20 97.39 7.90 1 0 20 118.09 7.70 1 0 20 98.19 7.00 2 0 20 7.00 2.40 2 0 20 9.70 2.70 3 0 20 32.10 3.60 -3 -1 20 28.70 7.70 -3 -1 20 15.40 4.40 3 -1 -20 10.00 2.70 -3 -1 20 13.40 1.90 -3 1 20 10.90 2.00 -3 1 20 20.30 8.20 3 1 -20 14.30 2.50 -2 -1 20 3.00 1.50 -2 -1 20 -5.30 3.30 2 -1 -20 2.80 2.10 -2 1 20 -1.30 1.70 2 1 -20 -0.60 2.10 -2 1 20 5.00 2.80 1 -1 -20 5.20 2.20 -1 -1 20 5.40 1.50 -1 -1 20 5.60 2.90 -1 1 20 6.10 3.90 -1 1 20 3.00 2.30 -1 1 20 0.70 1.90 1 1 -20 4.80 2.30 0 -1 20 33.50 3.20 0 -1 -20 36.80 4.00 0 -1 20 42.10 4.70 0 1 20 36.20 3.70 0 1 20 22.80 3.20 0 1 -20 33.70 4.20 0 1 20 35.10 4.20 -1 -1 -20 49.00 5.70 1 -1 20 52.39 4.10 1 -1 20 58.49 5.00 -1 1 -20 49.99 6.20 1 1 20 41.70 4.70 1 1 20 54.79 5.60 2 -1 20 49.80 4.40 2 -1 20 51.89 4.90 -2 1 -20 51.29 5.60 3 -2 -20 -0.90 2.80 -3 -2 20 -0.60 7.40 -3 -2 20 1.50 3.70 -3 -2 20 5.10 1.70 -3 2 20 -7.30 3.60 -3 2 20 -2.50 8.90 -2 -2 20 3.80 1.60 2 -2 -20 3.00 2.40 -2 -2 20 -0.90 3.00 -2 2 20 4.90 2.20 -2 2 20 -1.80 2.60 -1 -2 20 2.60 1.50 1 -2 -20 0.80 2.20 -1 -2 20 1.70 2.80 -1 2 20 4.50 2.30 -1 2 20 -0.60 2.80 1 2 -20 -0.60 2.30 0 -2 -20 5.60 2.50 0 -2 20 4.50 2.60 0 -2 20 2.00 1.60 0 2 20 -0.20 2.30 0 2 -20 3.30 2.90 1 -2 20 1.30 1.80 1 -2 20 0.30 2.40 -1 -2 -20 -1.60 2.80 1 2 20 5.80 4.00 1 2 20 1.90 2.30 2 -2 20 9.30 2.20 2 2 20 9.40 3.70 -2 -3 20 -2.10 1.70 -2 -3 20 -4.10 3.40 2 -3 -20 -0.80 2.70 -2 3 20 4.30 2.60 -1 -3 20 3.00 1.80 1 -3 -20 2.10 2.40 -1 -3 20 -0.80 3.00 -1 3 20 1.10 2.20 0 -3 20 7.40 3.00 0 -3 20 5.20 1.70 0 -3 -20 3.00 2.70 0 3 20 6.00 2.40 0 3 -20 9.60 3.80 1 -3 20 -0.90 1.70 -1 -3 -20 4.80 3.10 1 -3 20 -0.80 3.30 1 3 20 -3.20 2.30 -2 0 21 -9.10 4.30 2 0 -21 -3.30 2.40 -2 0 21 -1.40 1.70 1 0 -21 0.50 2.40 -1 0 21 5.90 1.80 0 0 21 -1.70 3.30 0 0 21 -0.30 1.90 0 0 -21 3.10 2.90 1 0 21 -1.90 2.20 1 0 21 -0.10 2.80 -2 -1 21 -0.10 3.50 2 -1 -21 2.60 2.40 -2 -1 21 -0.50 1.70 2 1 -21 -3.70 2.30 -2 1 21 0.80 2.10 -1 -1 21 2.20 1.80 -1 -1 21 5.20 3.50 1 -1 -21 -0.50 2.30 1 1 -21 6.70 2.50 -1 1 21 6.60 2.10 -1 1 21 0.60 4.60 0 -1 21 -0.90 2.90 0 -1 -21 -0.40 2.70 0 -1 21 -1.80 1.70 0 1 21 -3.50 3.80 0 1 21 6.20 2.50 0 1 -21 5.40 3.00 1 -1 21 17.80 2.20 1 -1 21 7.70 3.00 1 1 21 10.40 3.40 -2 -2 21 4.10 3.50 -2 2 21 11.00 2.90 -1 -2 21 -1.00 3.20 -1 -2 21 2.90 1.70 1 -2 -21 0.00 2.60 -1 2 21 -3.80 2.50 1 2 -21 -7.20 2.60 0 -2 21 13.50 3.40 0 -2 21 6.30 1.90 0 -2 -21 10.70 2.80 0 2 21 7.20 2.40 1 -2 21 52.09 5.00 1 -2 21 45.50 4.00 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 63109 _shelx_shelxl_version_number 2014/7 _olex2_date_sample_data_collection 2015-01-26 _olex2_date_sample_submission 2015-01-23 _olex2_exptl_crystal_mounting_method 'mounted on a cryoloop' _olex2_submission_original_sample_id PhPhCHO _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.35568(16) 0.30568(14) 0.53431(6) 0.0365(3) Uani 1 1 d . . . . . C1 C 0.53995(18) 0.32178(15) 0.66071(7) 0.0184(3) Uani 1 1 d . . . . . C2 C 0.71965(18) 0.41257(15) 0.63307(7) 0.0196(3) Uani 1 1 d . . . . . H2 H 0.718(2) 0.445(2) 0.5745(9) 0.031(4) Uiso 1 1 d . . . . . C3 C 0.88541(18) 0.45181(15) 0.68490(7) 0.0187(3) Uani 1 1 d . . . . . H3 H 1.010(2) 0.5146(19) 0.6672(8) 0.026(4) Uiso 1 1 d . . . . . C4 C 0.88019(17) 0.40546(15) 0.76681(7) 0.0171(3) Uani 1 1 d . . . . . C5 C 1.05260(18) 0.44309(16) 0.82137(7) 0.0201(3) Uani 1 1 d . . . . . H5 H 1.180(2) 0.5029(19) 0.8011(8) 0.027(4) Uiso 1 1 d . . . . . C6 C 1.04393(19) 0.39640(16) 0.89961(7) 0.0237(3) Uani 1 1 d . . . . . H6 H 1.163(2) 0.417(2) 0.9368(9) 0.038(4) Uiso 1 1 d . . . . . C7 C 0.8623(2) 0.31308(17) 0.92778(7) 0.0244(3) Uani 1 1 d . . . . . H7 H 0.854(3) 0.280(2) 0.9837(10) 0.039(4) Uiso 1 1 d . . . . . C8 C 0.6912(2) 0.27650(16) 0.87724(7) 0.0215(3) Uani 1 1 d . . . . . H8 H 0.566(2) 0.2198(19) 0.8976(8) 0.024(4) Uiso 1 1 d . . . . . C9 C 0.69774(17) 0.31949(15) 0.79516(7) 0.0172(3) Uani 1 1 d . . . . . C10 C 0.52873(18) 0.27802(15) 0.73975(7) 0.0182(3) Uani 1 1 d . . . . . H10 H 0.406(2) 0.218(2) 0.7586(8) 0.026(4) Uiso 1 1 d . . . . . C11 C 0.3616(2) 0.27353(16) 0.60475(8) 0.0239(3) Uani 1 1 d . . . . . H11 H 0.243(2) 0.211(2) 0.6297(8) 0.027(4) Uiso 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 O1 0.0451(6) 0.0380(6) 0.0251(5) 0.0011(4) -0.0116(4) -0.0085(4) C1 0.0206(6) 0.0132(6) 0.0213(6) -0.0026(4) -0.0020(4) 0.0022(4) C2 0.0260(6) 0.0146(6) 0.0183(6) -0.0001(5) 0.0024(4) 0.0036(4) C3 0.0200(6) 0.0137(5) 0.0226(6) 0.0005(4) 0.0045(4) 0.0011(4) C4 0.0190(6) 0.0116(6) 0.0208(6) -0.0010(4) 0.0011(4) 0.0018(4) C5 0.0194(6) 0.0137(6) 0.0269(6) -0.0030(5) -0.0017(5) 0.0008(4) C6 0.0283(6) 0.0162(6) 0.0259(7) -0.0040(5) -0.0074(5) 0.0034(5) C7 0.0395(7) 0.0171(6) 0.0165(6) -0.0002(5) -0.0007(5) 0.0024(5) C8 0.0289(6) 0.0151(6) 0.0208(6) 0.0002(5) 0.0047(5) -0.0003(5) C9 0.0207(6) 0.0113(5) 0.0196(6) -0.0008(4) 0.0014(4) 0.0014(4) C10 0.0186(6) 0.0130(6) 0.0229(6) -0.0011(4) 0.0021(4) 0.0005(4) C11 0.0253(6) 0.0192(6) 0.0267(7) -0.0018(5) -0.0038(5) -0.0005(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0140 0.0070 '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' O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 C2 C1 C11 120.33(11) . . C10 C1 C2 120.58(10) . . C10 C1 C11 119.09(11) . . C1 C2 H2 117.5(8) . . C3 C2 C1 119.69(11) . . C3 C2 H2 122.8(8) . . C2 C3 H3 121.0(8) . . C2 C3 C4 121.05(11) . . C4 C3 H3 117.9(8) . . C5 C4 C3 121.78(11) . . C5 C4 C9 118.82(11) . . C9 C4 C3 119.39(10) . . C4 C5 H5 118.4(8) . . C6 C5 C4 120.61(11) . . C6 C5 H5 121.0(8) . . C5 C6 H6 121.2(9) . . C5 C6 C7 120.51(11) . . C7 C6 H6 118.3(9) . . C6 C7 H7 121.1(9) . . C8 C7 C6 120.72(11) . . C8 C7 H7 118.2(10) . . C7 C8 H8 119.9(8) . . C7 C8 C9 120.01(12) . . C9 C8 H8 120.1(8) . . C8 C9 C4 119.29(10) . . C10 C9 C4 118.38(11) . . C10 C9 C8 122.33(11) . . C1 C10 C9 120.86(11) . . C1 C10 H10 120.5(8) . . C9 C10 H10 118.6(8) . . O1 C11 C1 124.34(12) . . O1 C11 H11 121.2(8) . . C1 C11 H11 114.5(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 C11 1.2098(15) . C1 C2 1.4205(17) . C1 C10 1.3764(16) . C1 C11 1.4806(16) . C2 H2 1.015(15) . C2 C3 1.3648(16) . C3 H3 0.976(15) . C3 C4 1.4246(16) . C4 C5 1.4212(15) . C4 C9 1.4227(16) . C5 H5 0.994(15) . C5 C6 1.3671(17) . C6 H6 0.971(15) . C6 C7 1.4083(19) . C7 H7 0.978(16) . C7 C8 1.3730(17) . C8 H8 0.975(15) . C8 C9 1.4223(16) . C9 C10 1.4202(16) . C10 H10 0.967(15) . C11 H11 0.995(15) . 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 C1 C2 C3 C4 -0.91(18) . . . . C2 C1 C10 C9 -1.17(18) . . . . C2 C1 C11 O1 0.25(19) . . . . C2 C3 C4 C5 179.11(10) . . . . C2 C3 C4 C9 -1.02(17) . . . . C3 C4 C5 C6 -179.68(10) . . . . C3 C4 C9 C8 -178.78(10) . . . . C3 C4 C9 C10 1.84(17) . . . . C4 C5 C6 C7 -1.15(18) . . . . C4 C9 C10 C1 -0.76(18) . . . . C5 C4 C9 C8 1.09(17) . . . . C5 C4 C9 C10 -178.29(9) . . . . C5 C6 C7 C8 0.29(19) . . . . C6 C7 C8 C9 1.28(19) . . . . C7 C8 C9 C4 -1.95(18) . . . . C7 C8 C9 C10 177.40(10) . . . . C8 C9 C10 C1 179.88(10) . . . . C9 C4 C5 C6 0.45(18) . . . . C10 C1 C2 C3 2.03(18) . . . . C10 C1 C11 O1 -179.97(11) . . . . C11 C1 C2 C3 -178.20(10) . . . . C11 C1 C10 C9 179.05(10) . . . . _cod_database_fobs_code 3500028