#------------------------------------------------------------------------------ #$Date: 2020-01-31 02:29:17 +0200 (Fri, 31 Jan 2020) $ #$Revision: 247394 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557194.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_1557194 loop_ _publ_author_name 'Shibuya, Yusuke' 'Aonuma, Kazuhiro' 'Kimura, Tomohiro' 'Kaneko, Takuro' 'Fujiwara, Wataru' 'Yamaguchi, Yuji' 'Kumaki, Daisuke' 'Tokito, Shizuo' 'Katagiri, Hiroshi' _publ_section_title ; Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.9b11214 _journal_year 2020 _chemical_formula_moiety 'C20 H14' _chemical_formula_sum 'C20 H14' _chemical_formula_weight 254.31 _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 94.232(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.5349(7) _cell_length_b 6.0042(3) _cell_length_c 8.1543(4) _cell_measurement_reflns_used 3976 _cell_measurement_temperature 293 _cell_measurement_theta_max 30.4250 _cell_measurement_theta_min 2.8870 _cell_volume 660.86(6) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'Yadokari-XG (Wakita, Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Rigaku Saturn 70 CCD area detector' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_unetI/netI 0.0237 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 8657 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.495 _diffrn_reflns_theta_min 3.714 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68727 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.278 _exptl_crystal_description Prism _exptl_crystal_F_000 268 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.241 _refine_diff_density_min -0.173 _refine_diff_density_rms 0.037 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1514 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0712 _refine_ls_R_factor_gt 0.0527 _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^)+(0.0825P)^2^+0.0909P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1404 _refine_ls_wR_factor_ref 0.1550 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1117 _reflns_number_total 1514 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp9b11214_si_005.cif _cod_data_source_block 180625_kazu_1_rt_a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557194 _shelx_shelxl_version_number 2014/7 _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_min 0.989 _shelx_estimated_absorpt_t_max 0.996 _oxdiff_exptl_absorpt_empirical_full_min 0.832 _oxdiff_exptl_absorpt_empirical_full_max 1.214 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _shelx_res_file ; 180625_kazu_1_rt_a.res created by SHELXL-2014/7 TITL 180625_kazu_1_rt_a_a.res in P2(1)/c REM Yadorkari-X generated CELL 0.71073 13.5349 6.0042 8.1543 90.0000 94.2320 90.0000 ZERR 2.0 0.0007 0.0003 0.0004 0.0000 0.0040 0.0000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z REM SPGR P21/c monoclinic SFAC C H UNIT 40 28 SIZE 0.15 0.10 0.05 TEMP 20.0 L.S. 10 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H OMIT -10.000000 55.000000 OMIT 1 0 0 OMIT 2 0 0 WGHT 0.082500 0.090900 FVAR 2.54827 C1 1 0.552451 0.520910 0.530720 11.00000 0.03982 0.03494 = 0.02973 -0.00017 0.00195 -0.00236 C2 1 0.606450 0.369961 0.628538 11.00000 0.04291 0.03369 = 0.03617 0.00207 0.00190 -0.00412 AFIX 43 H2 2 0.576158 0.238255 0.657817 11.00000 -1.20000 AFIX 0 C3 1 0.706531 0.408509 0.686038 11.00000 0.04184 0.03664 = 0.03047 -0.00218 0.00178 0.00061 C4 1 0.762071 0.252945 0.786202 11.00000 0.04938 0.04113 = 0.03998 0.00141 0.00092 0.00353 AFIX 43 H4 2 0.732783 0.119940 0.815263 11.00000 -1.20000 AFIX 0 C5 1 0.858211 0.296368 0.840518 11.00000 0.04891 0.05489 = 0.04672 0.00245 -0.00458 0.01123 AFIX 43 H5 2 0.893745 0.192584 0.905764 11.00000 -1.20000 AFIX 0 C6 1 0.903702 0.497230 0.798249 11.00000 0.03858 0.06443 = 0.05373 -0.00346 -0.00311 0.00073 AFIX 43 H6 2 0.968895 0.526063 0.836416 11.00000 -1.20000 AFIX 0 C7 1 0.852317 0.649851 0.701320 11.00000 0.04260 0.05250 = 0.04929 -0.00091 0.00222 -0.00622 AFIX 43 H7 2 0.883259 0.781153 0.672909 11.00000 -1.20000 AFIX 0 C8 1 0.752715 0.610840 0.643621 11.00000 0.04043 0.04004 = 0.03280 -0.00216 0.00225 -0.00186 C9 1 0.696722 0.764959 0.543948 11.00000 0.04752 0.03823 = 0.04208 0.00388 0.00213 -0.00892 AFIX 43 H9 2 0.725901 0.897957 0.514594 11.00000 -1.20000 AFIX 0 C10 1 0.600906 0.722497 0.490081 11.00000 0.04721 0.03720 = 0.04191 0.00843 -0.00219 -0.00321 AFIX 43 H10 2 0.566125 0.827710 0.425066 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM 180625_kazu_1_rt_a_a.res in P2(1)/c REM R1 = 0.0527 for 1117 Fo > 4sig(Fo) and 0.0712 for all 1514 data REM 91 parameters refined using 0 restraints END WGHT 0.0825 0.0909 REM Highest difference peak 0.241, deepest hole -0.173, 1-sigma level 0.037 Q1 1 0.5000 0.5000 0.5000 10.50000 0.05 0.24 Q2 1 0.6607 0.3988 0.6577 11.00000 0.05 0.24 Q3 1 0.7375 0.4905 0.6483 11.00000 0.05 0.21 Q4 1 0.8034 0.6204 0.6517 11.00000 0.05 0.21 Q5 1 0.7985 0.3126 0.8343 11.00000 0.05 0.18 Q6 1 0.5850 0.5866 0.4834 11.00000 0.05 0.18 Q7 1 0.5628 0.6335 0.5394 11.00000 0.05 0.17 Q8 1 0.8210 0.2551 0.7805 11.00000 0.05 0.16 Q9 1 0.6593 0.6935 0.4848 11.00000 0.05 0.16 Q10 1 0.7390 0.3202 0.7236 11.00000 0.05 0.15 Q11 1 0.4308 0.5188 0.3973 11.00000 0.05 0.13 Q12 1 0.6962 0.0649 0.8369 11.00000 0.05 0.13 Q13 1 0.8662 0.4297 0.8406 11.00000 0.05 0.13 Q14 1 0.8775 0.3994 0.8160 11.00000 0.05 0.13 Q15 1 0.6399 0.7595 0.5368 11.00000 0.05 0.12 Q16 1 0.7351 0.6508 0.5829 11.00000 0.05 0.12 Q17 1 0.5419 0.8939 0.3754 11.00000 0.05 0.12 Q18 1 0.8649 0.8694 0.7014 11.00000 0.05 0.12 Q19 1 0.5543 0.1810 0.6951 11.00000 0.05 0.11 Q20 1 1.0061 0.5734 0.8654 11.00000 0.05 0.11 ; _shelx_res_checksum 30056 _shelx_hkl_file ; 1 0 0 0.28 0.54 -1 0 0 -0.17 0.56 2 0 0 -1.49 1.07 -2 0 0 -1.86 1.16 -3 0 0 650.65 12.47 3 0 0 641.18 13.84 -3 0 0 677.04 11.59 3 0 0 638.47 11.31 -3 0 0 651.46 13.51 3 0 0 637.88 12.42 4 0 0 2599.65 28.67 -4 0 0 2700.83 31.74 4 0 0 2636.26 32.27 -5 0 0 1153.44 23.57 5 0 0 1122.87 21.06 5 0 0 1149.40 23.87 -5 0 0 1141.84 19.65 6 0 0 9335.33 74.16 -7 0 0 9968.72 83.78 7 0 0 9999.00 74.84 7 0 0 9990.39 82.92 -7 0 0 9900.17 69.06 -8 0 0 1091.58 30.42 8 0 0 1116.97 29.90 -8 0 0 1176.01 26.40 8 0 0 1069.58 26.22 -9 0 0 81.81 7.88 9 0 0 79.27 8.37 9 0 0 78.76 9.42 -9 0 0 69.53 9.34 -10 0 0 6.03 5.79 10 0 0 11.58 5.11 -10 0 0 7.42 4.23 10 0 0 11.64 4.56 11 0 0 455.14 23.26 11 0 0 479.05 21.15 -11 0 0 476.03 25.68 -11 0 0 528.42 21.27 -12 0 0 12.75 5.73 12 0 0 6.44 5.92 -12 0 0 0.30 6.04 12 0 0 4.10 4.17 -13 0 0 1376.42 47.02 -13 0 0 1486.51 39.43 13 0 0 1451.65 45.61 13 0 0 1322.05 38.23 -14 0 0 70.22 13.05 -14 0 0 60.97 9.47 14 0 0 65.30 11.54 15 0 0 64.18 12.30 -15 0 0 62.39 13.42 -16 0 0 14.02 11.21 16 0 0 0.52 7.12 17 0 0 11.71 8.71 -17 0 0 10.11 10.57 -18 0 0 67.29 16.15 18 0 0 41.66 11.81 0 1 0 1.33 1.61 0 -1 0 -2.00 1.99 0 1 0 -5.34 2.14 0 -1 0 -0.71 1.46 0 1 0 -0.98 1.44 0 -1 0 2.00 1.74 -1 -1 0 33.44 3.07 -1 1 0 30.11 2.12 -1 1 0 29.45 3.27 -1 -1 0 30.47 3.58 1 1 0 33.92 3.19 1 -1 0 30.79 3.27 1 -1 0 28.76 2.98 1 1 0 26.92 3.22 1 1 0 38.10 3.81 -1 -1 0 30.40 3.12 1 -1 0 30.32 2.35 -1 1 0 30.32 3.41 1 -1 0 32.19 2.18 -1 1 0 38.60 2.52 2 1 0 1731.45 15.32 2 -1 0 1677.05 20.33 -2 -1 0 1800.85 23.26 -2 -1 0 1776.42 15.36 2 1 0 1782.38 22.66 -2 1 0 1698.14 20.91 2 -1 0 1771.60 23.24 2 1 0 1803.60 23.34 -2 -1 0 1836.74 24.25 2 -1 0 1742.44 20.22 -2 1 0 1801.11 20.28 -3 1 0 227.04 8.73 3 1 0 237.55 9.70 -3 -1 0 248.01 7.61 -3 -1 0 233.54 9.51 3 1 0 233.32 7.63 3 -1 0 234.53 9.91 3 -1 0 244.39 8.81 3 1 0 222.87 9.43 -3 1 0 234.77 8.97 -4 1 0 114.41 4.06 4 1 0 91.43 6.78 4 -1 0 104.15 7.77 -4 -1 0 105.04 7.42 4 1 0 96.38 7.21 4 -1 0 108.29 6.61 4 -1 0 111.57 4.60 -4 -1 0 104.34 6.34 -4 1 0 102.40 7.02 -5 1 0 15.82 2.23 -5 1 0 13.49 3.99 5 -1 0 17.34 4.48 5 -1 0 16.67 2.68 5 1 0 14.96 3.81 5 -1 0 19.43 3.69 -5 -1 0 18.93 3.62 5 1 0 15.15 4.10 -5 -1 0 14.60 3.53 -6 1 0 281.79 13.65 -6 -1 0 284.88 13.42 6 1 0 242.20 12.28 -6 1 0 282.37 8.68 6 -1 0 267.48 11.70 6 1 0 272.58 12.88 -6 -1 0 259.84 12.18 6 -1 0 277.09 13.87 -7 -1 0 421.76 17.32 7 1 0 364.94 15.45 -7 1 0 394.99 11.55 7 1 0 396.30 16.59 -7 -1 0 371.50 16.14 7 -1 0 436.12 18.62 -7 1 0 376.70 17.17 7 -1 0 349.97 14.44 -8 1 0 186.07 13.22 -8 -1 0 179.87 12.35 8 1 0 195.83 12.95 -8 1 0 192.24 9.05 -8 -1 0 176.68 12.68 8 -1 0 178.26 12.91 8 1 0 180.14 11.88 8 -1 0 189.35 11.18 9 1 0 202.90 14.21 -9 -1 0 222.70 14.31 -9 1 0 195.64 14.96 -9 -1 0 187.06 14.04 9 -1 0 218.39 12.76 9 -1 0 222.88 15.30 9 1 0 210.46 13.85 -9 1 0 226.59 11.02 10 1 0 0.22 4.64 -10 1 0 0.99 5.38 10 -1 0 -0.29 4.34 10 1 0 -2.49 4.59 -10 -1 0 0.32 4.49 -10 -1 0 8.35 5.48 -10 1 0 -2.85 3.36 10 -1 0 13.80 6.96 -11 -1 0 1.57 5.38 11 -1 0 -0.90 5.31 -11 1 0 9.40 5.16 11 1 0 2.67 4.64 -11 -1 0 13.14 7.06 11 -1 0 -1.34 4.55 -11 1 0 -0.24 6.49 11 1 0 -0.12 4.79 12 -1 0 2.14 5.51 12 -1 0 1.14 4.04 -12 1 0 -14.05 9.45 12 1 0 3.74 4.99 -12 -1 0 -9.21 6.75 -12 1 0 1.83 4.50 -12 -1 0 2.66 5.72 12 1 0 15.69 7.00 13 -1 0 32.62 6.87 -13 1 0 34.06 9.64 13 1 0 23.92 7.58 -13 -1 0 39.47 8.57 13 1 0 13.44 6.09 13 -1 0 38.57 9.68 -13 -1 0 32.62 9.19 14 -1 0 6.49 6.82 -14 -1 0 1.57 6.14 14 1 0 -1.46 5.10 14 1 0 -6.86 6.93 -14 1 0 -15.38 8.53 -14 -1 0 3.32 7.90 -15 1 0 0.26 7.59 -15 -1 0 9.98 7.78 15 1 0 9.56 6.98 -15 -1 0 -0.67 7.96 15 -1 0 6.46 7.91 -16 -1 0 1.06 6.66 16 1 0 11.21 7.21 16 -1 0 -0.30 7.50 -16 -1 0 4.68 8.29 -16 1 0 -2.31 8.86 17 -1 0 12.86 10.08 -17 -1 0 9.21 12.10 -17 1 0 19.18 11.01 17 1 0 10.87 9.11 -18 -1 0 24.71 13.16 18 -1 0 3.53 8.60 -18 1 0 15.62 12.58 18 1 0 -0.85 9.01 0 -2 0 4764.23 47.12 0 -2 0 4937.58 42.30 0 2 0 4924.79 47.93 -1 2 0 104.15 4.89 -1 -2 0 124.34 8.77 1 -2 0 99.12 7.22 -1 2 0 95.12 7.92 1 -2 0 94.10 5.66 1 2 0 102.28 7.97 -1 -2 0 128.78 8.39 -1 2 0 101.88 4.33 2 -2 0 6098.39 52.77 -2 -2 0 6022.84 53.91 -2 -2 0 6052.56 56.81 2 -2 0 6070.34 55.85 2 -2 0 6047.40 37.88 2 2 0 6201.61 53.89 3 -2 0 10.60 2.16 3 -2 0 14.51 3.86 3 2 0 11.96 4.47 -3 -2 0 10.53 4.14 -3 -2 0 10.33 2.20 -3 2 0 8.28 2.73 -3 -2 0 8.18 3.43 3 -2 0 10.93 3.41 -3 2 0 13.04 1.92 4 -2 0 753.69 19.37 -4 -2 0 788.95 14.97 4 -2 0 774.45 22.23 -4 2 0 709.69 9.29 -4 2 0 674.35 9.75 4 2 0 759.25 20.86 -4 2 0 737.71 18.85 4 2 0 764.34 22.48 -4 -2 0 740.56 21.57 -5 -2 0 1202.88 29.37 5 -2 0 1184.47 25.23 5 2 0 1153.73 28.97 -5 -2 0 1140.91 21.05 -5 2 0 1073.70 10.47 5 -2 0 1177.01 29.11 5 2 0 1163.58 27.04 -5 2 0 1170.13 26.08 6 -2 0 166.54 12.41 -6 2 0 164.49 11.17 6 2 0 157.33 11.42 6 2 0 164.86 11.79 -6 2 0 172.41 4.76 -6 -2 0 172.77 9.60 -6 2 0 140.35 4.75 6 -2 0 161.91 10.38 -6 -2 0 164.98 11.70 -7 -2 0 285.39 16.29 -7 2 0 334.47 7.63 7 -2 0 341.97 15.26 -7 -2 0 325.93 14.58 7 2 0 346.17 17.30 7 2 0 357.95 17.39 -7 2 0 332.66 16.86 7 -2 0 290.41 16.67 -7 2 0 286.23 7.95 8 2 0 615.38 23.80 -8 2 0 572.88 23.68 -8 2 0 629.19 12.25 -8 -2 0 621.49 25.21 8 2 0 645.23 24.64 8 -2 0 537.44 13.29 8 -2 0 574.58 24.20 8 -2 0 659.15 21.96 -8 -2 0 590.72 21.40 -9 -2 0 574.71 25.05 -9 -2 0 604.06 22.83 -9 2 0 630.32 13.57 9 2 0 571.46 24.22 9 -2 0 590.58 26.13 9 -2 0 637.38 22.56 -9 2 0 575.52 25.11 9 2 0 609.12 24.55 -10 -2 0 -0.46 6.24 10 2 0 -1.26 4.84 10 -2 0 0.68 4.72 -10 -2 0 1.74 5.27 10 2 0 0.42 4.86 -10 2 0 5.96 6.13 10 -2 0 6.96 5.88 11 2 0 2019.00 49.05 11 -2 0 2021.12 43.14 11 2 0 1951.31 48.36 -11 -2 0 2020.56 47.78 -11 2 0 2120.31 54.08 -11 -2 0 2150.61 52.55 12 2 0 25.37 7.55 -12 2 0 15.40 7.94 -12 -2 0 16.38 6.93 -12 -2 0 9.95 6.25 12 -2 0 25.25 8.39 12 2 0 26.62 8.43 12 -2 0 12.34 5.46 13 -2 0 213.35 19.37 13 2 0 234.79 19.37 -13 -2 0 220.03 19.16 -13 2 0 206.56 19.53 13 2 0 208.28 18.25 -13 -2 0 196.34 18.41 -14 2 0 13.66 9.45 -14 -2 0 8.55 8.84 14 -2 0 4.35 6.62 -14 -2 0 3.42 7.19 14 2 0 -4.79 6.87 14 2 0 -8.04 7.23 -15 2 0 50.53 12.73 -15 -2 0 71.98 13.17 -15 -2 0 47.83 12.89 15 2 0 50.60 10.74 15 -2 0 52.02 11.31 -16 2 0 10.88 10.07 16 2 0 22.43 10.18 -16 -2 0 -0.72 8.49 16 -2 0 -2.87 8.08 -16 -2 0 -7.07 10.29 17 2 0 26.67 10.03 -17 -2 0 38.44 12.78 -17 -2 0 42.08 13.86 17 -2 0 37.55 12.43 -17 2 0 30.86 13.72 -18 -2 0 32.49 14.80 18 2 0 51.89 13.79 0 -3 0 -4.27 4.01 0 -3 0 -1.28 3.16 0 3 0 -1.57 1.22 0 3 0 0.03 1.07 0 3 0 -0.01 5.09 -1 3 0 3.84 2.15 -1 -3 0 8.18 4.27 1 -3 0 6.09 3.97 1 3 0 15.17 5.47 -1 3 0 4.93 2.00 -1 3 0 7.66 5.11 -1 -3 0 -0.38 3.95 1 -3 0 7.00 3.33 2 3 0 6229.05 65.45 2 -3 0 6215.05 51.01 -2 -3 0 6252.83 65.70 -2 3 0 6305.99 68.40 2 -3 0 6202.16 65.86 -2 -3 0 6205.44 69.29 -2 3 0 6048.84 45.57 3 3 0 803.54 24.25 -3 -3 0 833.87 25.14 3 -3 0 834.47 24.38 -3 3 0 842.72 26.32 -3 3 0 818.77 19.08 3 -3 0 827.88 17.53 -3 -3 0 836.43 26.90 4 3 0 2235.28 43.73 4 -3 0 2258.22 44.41 -4 -3 0 2061.78 21.16 -4 3 0 2217.56 34.69 -4 -3 0 2238.05 42.98 -4 -3 0 2163.27 22.05 4 -3 0 2183.34 39.98 4 3 0 2296.15 41.60 4 -3 0 2260.49 26.23 -4 3 0 2389.37 23.25 -5 -3 0 752.76 26.11 5 -3 0 711.89 25.48 5 3 0 817.15 25.86 -5 -3 0 851.63 17.25 -5 3 0 757.40 22.24 5 3 0 757.46 26.59 -5 3 0 689.19 11.57 5 -3 0 769.46 24.21 -5 3 0 775.06 11.00 6 3 0 40.24 8.11 6 -3 0 39.99 7.63 6 -3 0 45.16 6.48 -6 3 0 40.48 6.65 -6 -3 0 56.96 5.97 6 3 0 47.71 8.00 -6 -3 0 41.94 8.18 7 3 0 86.91 11.15 -7 -3 0 89.12 8.00 -7 3 0 84.01 9.36 -7 -3 0 109.01 12.17 7 3 0 88.59 10.00 7 -3 0 87.93 9.10 7 -3 0 94.37 11.11 8 -3 0 1041.02 30.17 8 3 0 1085.26 33.58 8 -3 0 1020.17 35.21 -8 -3 0 986.25 34.57 -8 -3 0 1071.51 27.64 8 3 0 1011.44 33.75 -8 3 0 1032.49 32.50 9 -3 0 2879.80 51.19 9 3 0 2981.05 57.67 9 -3 0 2876.88 60.99 -9 -3 0 2899.96 61.50 -9 -3 0 2990.67 49.55 9 3 0 2864.14 59.72 -9 3 0 2747.23 56.51 10 3 0 247.97 17.79 10 -3 0 228.80 19.01 10 -3 0 236.67 15.59 10 3 0 220.52 18.03 -10 3 0 244.39 18.73 -10 -3 0 231.23 19.17 -10 -3 0 245.18 16.01 -11 -3 0 1854.93 45.44 11 3 0 1828.60 48.47 -11 3 0 1926.06 52.54 11 -3 0 1846.24 53.39 11 -3 0 1893.32 44.36 11 3 0 1798.38 49.91 -11 -3 0 1987.42 55.70 -12 -3 0 36.60 9.98 12 -3 0 24.53 8.90 -12 -3 0 34.12 8.58 12 -3 0 33.07 7.20 -12 3 0 19.38 7.98 12 3 0 26.51 8.05 12 3 0 30.06 8.79 -13 -3 0 13.14 8.18 -13 3 0 2.26 6.93 13 -3 0 10.77 7.40 13 3 0 8.12 6.23 -13 -3 0 8.95 7.18 13 3 0 11.40 7.81 14 3 0 11.66 7.84 -14 3 0 24.63 10.20 -14 -3 0 7.02 8.23 14 3 0 3.37 6.53 -14 -3 0 25.18 9.72 14 -3 0 2.36 7.58 15 -3 0 38.54 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504.60 31.02 4 2 -9 585.53 36.83 4 -2 -9 481.31 30.09 -3 -2 9 2.43 7.84 3 2 -9 6.40 7.74 3 -2 -9 0.91 6.95 3 2 -9 9.71 7.94 3 -2 -9 5.75 6.72 -3 2 9 -7.60 9.66 2 2 -9 80.04 12.03 -2 2 9 111.37 16.85 2 -2 -9 87.74 13.20 -2 -2 9 105.90 17.40 2 -2 -9 92.80 14.46 2 2 -9 78.42 14.10 1 -2 -9 6.02 7.52 -1 2 9 2.95 9.30 -1 -2 9 8.68 9.02 1 -2 -9 7.46 7.32 1 2 -9 -8.11 7.91 0 -2 -9 15.82 9.35 0 2 9 -1.52 8.31 0 -2 -9 0.63 6.02 0 -2 9 10.61 9.36 0 2 -9 -6.53 8.50 -1 -2 -9 8.27 7.84 1 2 9 -2.22 8.02 1 -2 9 -6.55 8.90 1 2 9 -0.47 6.80 -1 2 -9 3.05 8.79 -2 -2 -9 65.28 14.65 2 2 9 64.43 14.17 -2 2 -9 93.16 16.49 2 -2 9 67.38 14.41 2 2 9 62.80 11.60 -3 -2 -9 49.35 13.29 3 2 9 57.57 13.89 3 2 9 23.65 8.65 -3 2 -9 47.81 12.18 3 -2 9 48.19 11.96 4 2 9 165.20 20.04 4 -2 9 157.59 19.95 -4 2 -9 156.59 19.45 4 2 9 158.36 17.26 -4 -2 -9 200.74 22.53 -5 -2 -9 34.62 12.41 5 2 9 74.52 14.18 5 -2 9 55.63 13.64 5 2 9 53.67 11.54 -5 2 -9 55.51 13.12 -6 -2 -9 -0.02 9.37 6 2 9 -4.43 6.97 6 -2 9 13.69 9.22 6 2 9 13.29 9.52 -6 2 -9 -5.32 7.76 -7 2 -9 26.26 11.04 -7 -2 -9 22.30 12.31 7 2 9 5.72 9.41 7 -2 9 23.93 11.47 7 2 9 49.46 12.75 -8 2 -9 13.05 9.21 -8 -2 -9 33.61 12.76 8 -2 9 11.62 10.61 8 2 9 2.52 9.11 8 2 9 -9.14 9.68 -9 2 -9 56.55 13.24 9 2 9 89.15 16.81 9 2 9 63.72 14.15 10 2 9 3.91 9.01 -11 -3 9 11.26 12.89 -10 -3 9 25.59 14.13 9 3 -9 1.31 9.17 9 -3 -9 12.16 10.25 -9 3 9 -16.36 13.16 -9 -3 9 4.39 9.35 -9 -3 9 -5.20 10.59 8 3 -9 3.64 8.86 8 -3 -9 2.83 9.30 -8 3 9 -5.34 13.18 -8 -3 9 1.97 10.44 -7 3 9 163.44 21.71 7 3 -9 176.22 20.40 -7 -3 9 169.69 21.35 7 -3 -9 173.66 21.63 7 3 -9 168.97 22.21 -6 -3 9 45.24 12.32 6 3 -9 61.27 12.97 6 -3 -9 51.88 13.82 -6 3 9 55.82 15.72 6 3 -9 75.54 16.01 -5 -3 9 -6.16 9.00 5 3 -9 0.13 8.81 5 -3 -9 4.86 8.73 5 3 -9 2.52 8.33 -5 3 9 -0.14 10.37 -4 3 9 247.77 25.59 4 3 -9 220.29 20.09 4 -3 -9 189.67 20.45 -4 -3 9 203.00 22.02 4 3 -9 181.42 22.25 -4 3 9 210.59 21.48 -3 3 9 3.53 8.69 3 -3 -9 5.37 8.48 -3 -3 9 12.03 9.88 3 3 -9 6.52 7.56 3 -3 -9 5.83 7.19 -3 3 9 7.20 10.71 3 3 -9 19.34 10.98 2 -3 -9 -3.73 8.64 -2 3 9 10.90 10.34 -2 -3 9 13.67 12.18 2 -3 -9 -1.79 8.57 -2 3 9 3.10 8.58 2 3 -9 15.00 11.43 1 -3 -9 10.95 8.18 1 -3 -9 -4.20 7.12 -1 -3 9 -9.12 9.34 -1 3 9 -0.22 8.88 1 3 -9 15.72 11.06 0 -3 -9 82.61 14.70 0 -3 -9 85.28 13.16 0 -3 9 103.81 17.38 0 3 -9 110.82 17.49 0 3 9 110.58 16.65 -1 -3 -9 -7.54 8.26 1 3 9 14.54 11.35 1 -3 9 13.45 9.97 1 3 9 -2.40 9.08 -1 3 -9 4.49 10.05 2 -3 9 33.59 11.56 -2 -3 -9 36.48 12.28 2 3 9 36.19 11.79 2 3 9 16.21 9.51 -2 3 -9 21.39 10.51 -3 -3 -9 21.46 10.73 3 -3 9 29.22 11.75 3 3 9 36.02 11.25 3 3 9 16.13 9.52 -3 3 -9 9.58 8.50 4 3 9 5.89 8.54 -4 -3 -9 3.77 8.48 4 -3 9 4.62 7.62 4 3 9 12.89 9.82 -4 3 -9 -5.59 9.28 -5 -3 -9 13.53 10.02 5 3 9 -13.53 8.71 5 -3 9 1.43 8.20 5 3 9 14.34 9.26 -5 3 -9 -5.16 9.99 -6 -3 -9 42.10 14.35 6 3 9 35.53 11.02 6 -3 9 25.34 11.91 6 3 9 32.97 10.51 -6 3 -9 16.20 9.41 -7 -3 -9 35.09 13.16 7 -3 9 9.90 8.90 7 3 9 33.16 11.21 7 3 9 37.87 12.37 -7 3 -9 33.25 11.59 -8 3 -9 -10.18 10.12 8 3 9 -4.49 9.75 8 4 -9 -18.26 11.03 -8 4 9 -5.30 11.88 7 4 -9 39.64 12.43 7 -4 -9 35.79 13.26 -7 4 9 26.16 11.78 -7 4 9 27.16 13.85 -6 -4 9 -2.63 8.94 6 4 -9 4.88 8.31 6 -4 -9 22.19 11.70 6 4 -9 39.93 14.59 -6 4 9 12.05 12.47 -6 4 9 -3.91 9.99 -5 -4 9 4.00 8.70 5 4 -9 28.07 11.09 5 -4 -9 0.32 10.38 5 4 -9 15.39 11.73 -5 4 9 5.75 11.36 -5 4 9 17.64 10.97 4 4 -9 5.87 7.84 -4 -4 9 25.01 12.96 4 -4 -9 0.29 8.97 4 4 -9 17.43 12.21 -4 4 9 0.97 11.20 -4 4 9 22.08 11.23 -3 4 9 9.58 8.83 -3 -4 9 -1.56 9.92 3 -4 -9 -11.12 9.11 3 4 -9 -2.23 9.30 -3 4 9 1.61 10.33 -2 4 9 -2.25 9.37 2 -4 -9 0.25 8.58 -2 -4 9 -2.59 8.26 2 4 -9 -4.47 9.92 -2 4 9 24.33 14.17 1 -4 -9 5.71 8.40 -1 4 9 16.34 10.21 1 -4 -9 16.33 9.14 -1 -4 9 13.31 10.25 1 4 -9 -1.16 9.01 -1 4 9 -2.91 10.54 0 -4 -9 178.43 21.21 0 -4 9 210.76 23.57 0 4 -9 223.51 25.56 0 4 9 216.75 24.36 0 -4 -9 179.38 20.97 1 -4 9 23.12 11.47 -1 -4 -9 -4.01 9.01 -1 -4 -9 23.92 10.98 1 4 9 -0.71 11.85 -1 4 -9 37.04 13.59 -2 -4 -9 10.86 10.06 2 -4 9 14.47 8.87 2 4 9 23.69 12.33 -3 -4 -9 9.77 9.93 3 -4 9 -3.51 8.30 3 4 9 10.03 11.58 -3 4 -9 27.87 11.85 -4 -4 -9 -1.84 8.98 4 -4 9 15.09 10.78 4 4 9 2.49 10.36 -4 4 -9 -14.17 11.72 -5 -4 -9 9.65 11.77 5 4 9 -11.93 10.12 -5 4 -9 6.60 11.36 5 -4 9 -2.65 8.80 6 -4 9 16.07 10.83 6 4 9 -1.26 10.11 -6 4 -9 3.92 9.29 -7 4 -9 64.12 15.11 -4 5 9 -0.79 13.21 -3 5 9 8.65 13.23 2 -5 -9 0.93 10.26 -2 5 9 13.51 14.02 1 -5 -9 3.17 10.67 -1 5 9 -11.79 13.60 0 -5 -9 34.57 12.22 0 5 9 46.73 16.51 -1 -5 -9 13.65 10.51 1 5 9 -1.37 11.96 -2 -5 -9 16.52 12.19 -3 -5 -9 -3.34 10.48 9 0 -10 33.48 11.33 9 0 -10 78.16 17.29 8 0 -10 -9.90 10.42 -8 0 10 -28.74 15.73 8 0 -10 -2.94 8.31 7 0 -10 -11.05 10.33 -7 0 10 5.55 10.89 7 0 -10 2.61 8.53 6 0 -10 0.27 7.42 6 0 -10 12.70 11.32 -6 0 10 17.81 10.91 5 0 -10 17.18 9.65 5 0 -10 -2.43 8.20 -5 0 10 8.28 9.70 -4 0 10 19.61 12.50 4 0 -10 12.56 7.88 4 0 -10 6.76 8.35 3 0 -10 128.80 15.88 -3 0 10 116.13 19.90 3 0 -10 119.23 18.06 -2 0 10 48.29 14.31 2 0 -10 37.20 11.50 -1 0 10 13.19 11.96 1 0 -10 11.69 10.28 0 0 10 -4.66 10.01 0 0 -10 0.14 8.93 1 0 10 29.61 12.76 -1 0 -10 26.42 10.62 2 0 10 -3.46 9.39 -2 0 -10 12.24 9.93 -3 0 -10 67.34 14.89 3 0 10 130.02 19.90 4 0 10 206.07 24.43 -4 0 -10 128.52 18.93 -5 0 -10 7.29 9.93 5 0 10 12.38 9.47 -6 0 -10 40.62 13.24 6 0 10 46.70 13.36 10 1 -10 22.60 11.84 9 1 -10 35.75 13.23 9 -1 -10 47.61 13.14 9 1 -10 25.17 12.13 8 1 -10 -0.67 8.15 8 -1 -10 -1.95 9.30 -8 1 10 15.55 12.75 -8 -1 10 17.59 12.35 8 1 -10 6.74 10.42 7 1 -10 4.17 8.05 7 -1 -10 -7.25 10.30 -7 1 10 18.35 13.59 7 1 -10 3.55 9.18 -7 -1 10 0.67 10.23 7 -1 -10 -1.37 8.98 6 1 -10 15.49 8.95 6 -1 -10 -3.60 7.81 6 1 -10 -2.74 9.29 -6 1 10 2.24 11.13 6 -1 -10 -4.88 8.01 -6 -1 10 16.39 11.72 -5 1 10 390.97 32.73 5 1 -10 335.42 26.32 -5 -1 10 304.86 29.04 5 -1 -10 339.22 26.93 5 1 -10 324.27 28.71 5 -1 -10 326.27 27.35 -4 1 10 23.25 12.51 -4 -1 10 8.41 8.64 4 1 -10 20.18 9.92 4 -1 -10 19.56 8.78 4 1 -10 20.86 10.77 4 -1 -10 21.59 10.13 3 -1 -10 259.86 22.55 -3 1 10 234.41 25.90 -3 -1 10 258.03 26.03 3 1 -10 288.47 27.22 3 -1 -10 238.34 23.77 -2 1 10 34.89 13.71 -2 -1 10 20.60 12.34 2 -1 -10 11.88 8.42 2 1 -10 14.45 8.84 2 -1 -10 12.51 9.81 -1 1 10 7.26 10.46 -1 -1 10 14.32 11.43 1 1 -10 12.18 10.27 1 -1 -10 12.53 8.58 0 1 10 7.51 10.59 0 -1 10 -2.89 9.90 0 1 -10 17.80 10.24 0 -1 -10 0.91 8.50 -1 -1 -10 53.89 15.11 1 1 10 39.55 15.05 1 -1 10 61.46 15.31 -1 1 -10 37.56 12.15 2 1 10 205.59 24.97 2 -1 10 174.84 21.74 -2 1 -10 215.57 23.35 -2 -1 -10 177.16 21.62 3 1 10 231.25 26.10 3 -1 10 210.20 24.89 -3 1 -10 189.94 22.77 -3 -1 -10 192.95 22.86 4 1 10 500.52 36.23 4 -1 10 449.97 35.63 -4 1 -10 433.30 33.46 -4 -1 -10 388.50 32.65 -5 1 -10 -6.62 10.17 -5 -1 -10 2.03 9.61 5 1 10 27.73 11.47 5 -1 10 10.01 9.26 -6 -1 -10 -5.89 9.63 6 1 10 -9.13 10.08 8 2 -10 -9.60 9.97 8 -2 -10 4.88 8.68 8 2 -10 13.39 12.01 -8 -2 10 12.83 11.96 7 2 -10 8.11 9.37 7 -2 -10 14.77 9.59 -7 2 10 38.61 13.84 7 2 -10 29.86 13.72 -7 -2 10 37.55 14.91 -6 -2 10 19.43 11.60 6 2 -10 9.64 8.98 6 -2 -10 20.70 10.56 6 2 -10 22.77 12.17 -6 2 10 -1.95 11.38 -5 2 10 470.55 37.02 5 2 -10 390.47 28.34 5 -2 -10 358.86 28.69 -5 -2 10 382.89 31.30 5 2 -10 396.59 33.43 5 -2 -10 386.81 29.03 4 -2 -10 28.66 11.37 -4 2 10 51.73 15.07 -4 -2 10 50.24 14.51 4 -2 -10 29.88 10.66 4 2 -10 54.03 13.89 3 -2 -10 -3.16 7.58 -3 2 10 11.55 11.33 -3 -2 10 -11.36 10.85 3 -2 -10 2.99 7.88 3 2 -10 0.71 9.28 2 -2 -10 1.96 8.02 -2 2 10 10.80 12.61 -2 -2 10 5.96 10.12 2 -2 -10 3.14 8.24 2 2 -10 -4.22 9.18 1 -2 -10 5.74 8.85 -1 2 10 21.72 13.86 -1 -2 10 15.54 9.54 1 2 -10 0.95 9.33 0 -2 -10 6.35 9.30 0 2 10 11.11 11.45 0 -2 10 -18.22 13.09 0 2 -10 -2.51 10.64 -1 -2 -10 46.38 12.63 1 2 10 70.98 16.29 1 -2 10 67.84 16.41 -1 2 -10 72.89 15.90 -2 -2 -10 48.55 14.13 2 2 10 37.71 13.50 2 -2 10 32.22 12.82 -2 2 -10 41.59 13.39 3 -2 10 30.12 12.67 -3 -2 -10 43.71 13.80 3 2 10 41.65 13.70 -3 2 -10 48.76 13.02 4 2 10 136.22 19.74 4 -2 10 108.35 18.72 -4 2 -10 172.73 21.93 -4 -2 -10 149.93 21.25 -5 -2 -10 13.62 11.24 5 2 10 9.69 10.05 5 -2 10 4.24 8.78 -5 2 -10 4.69 8.67 6 2 10 42.81 13.29 -7 -3 10 40.92 13.97 7 3 -10 27.12 11.29 -6 -3 10 3.74 9.56 6 3 -10 13.55 10.21 6 -3 -10 1.33 8.53 -6 3 10 5.17 11.24 -5 -3 10 34.77 13.13 5 -3 -10 26.67 11.66 -5 3 10 27.27 13.16 -4 3 10 -17.25 10.78 -4 -3 10 27.71 13.06 4 -3 -10 12.45 10.36 4 3 -10 -5.06 9.39 -3 3 10 -3.88 10.59 -3 -3 10 11.15 10.97 3 -3 -10 -0.72 8.87 3 3 -10 0.84 9.19 2 -3 -10 -1.98 8.64 -2 3 10 7.33 11.62 -2 -3 10 9.52 10.69 2 -3 -10 9.49 9.80 2 3 -10 13.53 11.10 1 -3 -10 8.95 8.02 -1 3 10 17.21 12.05 -1 -3 10 22.45 10.02 1 3 -10 9.54 10.93 0 -3 -10 17.84 11.20 0 3 10 -7.41 10.62 0 -3 10 -2.35 9.34 0 3 -10 21.58 11.50 -1 -3 -10 9.99 9.86 1 3 10 8.10 9.39 -1 3 -10 11.72 11.09 1 -3 10 -1.32 9.06 2 -3 10 17.98 11.63 -2 -3 -10 -14.01 9.99 2 3 10 -15.31 11.49 -2 3 -10 -4.02 9.65 -3 -3 -10 3.14 10.21 3 -3 10 10.22 10.27 3 3 10 23.50 12.49 -3 3 -10 -10.75 9.78 4 3 10 6.26 8.87 5 3 10 10.59 10.08 -5 4 10 13.87 11.34 -4 4 10 -11.04 12.67 -4 -4 10 -1.08 9.60 -3 4 10 -0.38 10.68 3 -4 -10 12.38 11.13 -3 -4 10 9.64 11.39 2 -4 -10 1.75 9.48 -2 -4 10 7.33 9.97 1 -4 -10 12.95 10.40 -1 -4 10 1.15 10.06 0 -4 -10 7.15 9.71 0 4 10 -1.50 11.71 0 -4 10 21.31 12.02 1 -4 10 -6.87 8.65 -1 -4 -10 5.19 10.05 1 4 10 -12.21 12.67 2 4 10 15.73 11.81 7 0 -11 -4.33 9.19 7 0 -11 17.47 13.45 6 0 -11 3.19 9.73 6 0 -11 0.97 9.89 5 0 -11 21.07 10.83 5 0 -11 -12.27 8.93 4 0 -11 11.11 10.65 3 0 -11 -12.62 10.73 2 0 -11 6.96 9.88 1 0 -11 0.92 8.46 0 0 -11 3.18 9.63 7 1 -11 8.40 10.90 6 -1 -11 110.18 18.26 6 1 -11 91.19 16.52 6 -1 -11 117.22 17.90 5 -1 -11 53.25 13.13 5 -1 -11 44.58 13.90 4 -1 -11 4.78 8.91 3 -1 -11 14.13 10.49 2 -1 -11 0.13 9.60 1 -1 -11 10.65 9.89 0 -1 -11 -2.92 10.36 5 -2 -11 37.88 12.65 4 -2 -11 34.78 12.74 4 -2 -11 27.17 10.56 3 -2 -11 5.45 9.04 2 -2 -11 -7.17 10.67 1 -2 -11 15.22 11.44 0 0 0 0.00 0.00 TITL 180625_kazu_1_rt in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 13.534930 6.004188 8.154294 90.0000 94.2324 90.0000 ZERR 3.00 0.000659 0.000290 0.000382 0.0000 0.0045 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 33.00 30.00 3.00 3.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 83050 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 C1 C 0.55245(9) 0.5209(2) 0.53072(15) 0.0349(4) Uani 1 1 d . . C2 C 0.60645(10) 0.3700(2) 0.62854(16) 0.0376(4) Uani 1 1 d . . H2 H 0.5762 0.2383 0.6578 0.045 Uiso 1 1 calc R U C3 C 0.70653(10) 0.4085(2) 0.68604(15) 0.0364(4) Uani 1 1 d . . C4 C 0.76207(11) 0.2529(2) 0.78620(17) 0.0436(4) Uani 1 1 d . . H4 H 0.7328 0.1199 0.8153 0.052 Uiso 1 1 calc R U C5 C 0.85821(11) 0.2964(3) 0.84052(18) 0.0506(4) Uani 1 1 d . . H5 H 0.8937 0.1926 0.9058 0.061 Uiso 1 1 calc R U C6 C 0.90370(11) 0.4972(3) 0.7982(2) 0.0526(4) Uani 1 1 d . . H6 H 0.9689 0.5261 0.8364 0.063 Uiso 1 1 calc R U C7 C 0.85232(11) 0.6499(3) 0.70132(19) 0.0482(4) Uani 1 1 d . . H7 H 0.8833 0.7812 0.6729 0.058 Uiso 1 1 calc R U C8 C 0.75272(10) 0.6108(2) 0.64362(16) 0.0378(4) Uani 1 1 d . . C9 C 0.69672(11) 0.7650(2) 0.54395(17) 0.0427(4) Uani 1 1 d . . H9 H 0.7259 0.8980 0.5146 0.051 Uiso 1 1 calc R U C10 C 0.60091(10) 0.7225(2) 0.49008(17) 0.0424(4) Uani 1 1 d . . H10 H 0.5661 0.8277 0.4251 0.051 Uiso 1 1 calc R U 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 C1 0.0398(7) 0.0349(7) 0.0297(6) -0.0002(5) 0.0020(5) -0.0024(5) C2 0.0429(8) 0.0337(7) 0.0362(7) 0.0021(5) 0.0019(6) -0.0041(6) C3 0.0418(7) 0.0366(7) 0.0305(6) -0.0022(5) 0.0018(5) 0.0006(6) C4 0.0494(8) 0.0411(8) 0.0400(8) 0.0014(6) 0.0009(6) 0.0035(6) C5 0.0489(9) 0.0549(9) 0.0467(9) 0.0025(7) -0.0046(7) 0.0112(7) C6 0.0386(7) 0.0644(11) 0.0537(9) -0.0035(8) -0.0031(6) 0.0007(7) C7 0.0426(8) 0.0525(9) 0.0493(8) -0.0009(7) 0.0022(6) -0.0062(7) C8 0.0404(7) 0.0400(8) 0.0328(7) -0.0022(5) 0.0023(5) -0.0019(6) C9 0.0475(8) 0.0382(8) 0.0421(8) 0.0039(6) 0.0021(6) -0.0089(6) C10 0.0472(8) 0.0372(8) 0.0419(8) 0.0084(6) -0.0022(6) -0.0032(6) 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' 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_3 C2 C1 C10 117.27(12) . C2 C1 C1 122.26(15) 3_666 C10 C1 C1 120.47(15) 3_666 C1 C2 C3 122.38(12) . C1 C2 H2 118.8 . C3 C2 H2 118.8 . C4 C3 C2 122.34(13) . C4 C3 C8 118.62(13) . C2 C3 C8 119.04(12) . C5 C4 C3 120.77(14) . C5 C4 H4 119.6 . C3 C4 H4 119.6 . C4 C5 C6 120.42(14) . C4 C5 H5 119.8 . C6 C5 H5 119.8 . C7 C6 C5 120.18(14) . C7 C6 H6 119.9 . C5 C6 H6 119.9 . C6 C7 C8 120.89(15) . C6 C7 H7 119.6 . C8 C7 H7 119.6 . C7 C8 C9 122.69(13) . C7 C8 C3 119.11(13) . C9 C8 C3 118.21(12) . C10 C9 C8 121.32(13) . C10 C9 H9 119.3 . C8 C9 H9 119.3 . C9 C10 C1 121.78(13) . C9 C10 H10 119.1 . C1 C10 H10 119.1 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C2 1.3805(19) . C1 C10 1.4272(19) . C1 C1 1.492(2) 3_666 C2 C3 1.4194(19) . C2 H2 0.9300 . C3 C4 1.4192(19) . C3 C8 1.421(2) . C4 C5 1.368(2) . C4 H4 0.9300 . C5 C6 1.408(2) . C5 H5 0.9300 . C6 C7 1.366(2) . C6 H6 0.9300 . C7 C8 1.4142(19) . C7 H7 0.9300 . C8 C9 1.4143(19) . C9 C10 1.3622(19) . C9 H9 0.9300 . C10 H10 0.9300 . 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 C10 C1 C2 C3 -0.8(2) . C1 C1 C2 C3 179.46(14) 3_666 C1 C2 C3 C4 -179.82(12) . C1 C2 C3 C8 0.9(2) . C2 C3 C4 C5 -179.48(13) . C8 C3 C4 C5 -0.2(2) . C3 C4 C5 C6 0.2(2) . C4 C5 C6 C7 -0.5(2) . C5 C6 C7 C8 0.8(2) . C6 C7 C8 C9 179.60(14) . C6 C7 C8 C3 -0.8(2) . C4 C3 C8 C7 0.5(2) . C2 C3 C8 C7 179.77(12) . C4 C3 C8 C9 -179.91(12) . C2 C3 C8 C9 -0.59(19) . C7 C8 C9 C10 179.92(13) . C3 C8 C9 C10 0.3(2) . C8 C9 C10 C1 -0.2(2) . C2 C1 C10 C9 0.5(2) . C1 C1 C10 C9 -179.78(14) 3_666