#------------------------------------------------------------------------------ #$Date: 2020-01-31 02:29:04 +0200 (Fri, 31 Jan 2020) $ #$Revision: 247393 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557193.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_1557193 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 92.837(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.0565(7) _cell_length_b 5.9201(3) _cell_length_c 7.8474(4) _cell_measurement_reflns_used 3891 _cell_measurement_temperature 296 _cell_measurement_theta_max 67.87 _cell_measurement_theta_min 3.15 _cell_volume 652.23(6) _computing_cell_refinement 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'PROCESS-AUTO (Rigaku, 1998)' _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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54187 _diffrn_reflns_av_R_equivalents 0.0983 _diffrn_reflns_av_unetI/netI 0.0740 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 11264 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.687 _diffrn_reflns_theta_max 68.222 _diffrn_reflns_theta_min 3.148 _diffrn_source 'rotating anode' _exptl_absorpt_coefficient_mu 0.554 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7333 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_crystal_colour Blue _exptl_crystal_density_diffrn 1.295 _exptl_crystal_description Platelet _exptl_crystal_F_000 268 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.195 _refine_diff_density_min -0.210 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.905 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 1191 _refine_ls_number_restraints 138 _refine_ls_restrained_S_all 0.867 _refine_ls_R_factor_all 0.1901 _refine_ls_R_factor_gt 0.0958 _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^)+(0.1980P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2527 _refine_ls_wR_factor_ref 0.3442 _reflns_Friedel_coverage 0.000 _reflns_number_gt 413 _reflns_number_total 1191 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp9b11214_si_002.cif _cod_data_source_block BiAz1_a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557193 _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 0.931 _shelx_estimated_absorpt_t_max 0.984 _exptl_absorpt_special_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _shelx_res_file ; BiAz1_a.res created by SHELXL-2014/7 TITL BiAz1_a.res in P2(1)/c REM Yadorkari-X generated CELL 1.54187 14.0565 5.9201 7.8474 90.0000 92.8370 90.0000 ZERR 2.0 0.0007 0.0003 0.0004 0.0000 0.0030 0.0000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z REM SPGR P21/c monoclinic SFAC C H UNIT 40 28 SIZE 0.13 0.09 0.03 TEMP 23.0 L.S. 30 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H SIMU 0.007 0.014 1.7 WGHT 0.198000 FVAR 0.95547 PART -1 C1A 1 0.148452 0.668797 0.739671 10.50000 0.08223 0.06708 = 0.07870 0.00224 0.00321 -0.00618 AFIX 43 H1A 2 0.134321 0.792601 0.806846 10.50000 -1.20000 AFIX 0 C2A 1 0.086190 0.488896 0.688837 10.50000 0.08531 0.06551 = 0.08670 0.00763 0.00866 -0.01649 AFIX 43 H2A 2 0.022024 0.490399 0.712568 10.50000 -1.20000 AFIX 0 C3A 1 0.126783 0.308339 0.600679 10.50000 0.08229 0.06253 = 0.08405 0.00768 0.00777 -0.01354 AFIX 43 H3A 2 0.099635 0.172306 0.564298 10.50000 -1.20000 AFIX 0 C4A 1 0.293673 0.273625 0.504748 10.50000 0.09316 0.06258 = 0.07211 -0.00064 0.00182 -0.00679 AFIX 43 H4A 2 0.271640 0.134644 0.464092 10.50000 -1.20000 AFIX 0 C5A 1 0.381986 0.307755 0.475592 10.50000 0.08976 0.05382 = 0.06789 -0.00086 -0.00097 -0.00936 AFIX 43 H5A 2 0.409939 0.195046 0.412388 10.50000 -1.20000 AFIX 0 C6A 1 0.444947 0.493343 0.525278 10.50000 0.08686 0.05877 = 0.06392 -0.00064 -0.00102 -0.00336 C7A 1 0.410114 0.692117 0.606627 10.50000 0.08541 0.06356 = 0.07183 -0.00018 -0.00134 -0.00187 AFIX 43 H7A 2 0.453122 0.811568 0.612476 10.50000 -1.20000 AFIX 0 C8A 1 0.324606 0.737656 0.677448 10.50000 0.08229 0.07116 = 0.07077 -0.00149 -0.00066 -0.00965 AFIX 43 H8A 2 0.323212 0.867283 0.744224 10.50000 -1.20000 AFIX 0 C9A 1 0.241209 0.617784 0.662873 10.50000 0.08720 0.06469 = 0.07512 0.00383 0.00074 -0.00607 C10A 1 0.224808 0.395028 0.581862 10.50000 0.08770 0.06099 = 0.07702 0.00441 0.00147 -0.01153 C11A 1 0.606025 0.665427 0.510399 10.50000 0.08652 0.06552 = 0.06694 -0.00296 -0.00116 -0.00474 AFIX 43 H11A 2 0.591254 0.798950 0.565656 10.50000 -1.20000 AFIX 0 C12A 1 0.544118 0.494787 0.475699 10.50000 0.08796 0.06197 = 0.06084 -0.00119 -0.00322 -0.00487 C13A 1 0.585516 0.332077 0.374511 10.50000 0.08957 0.06672 = 0.06443 0.00309 -0.00245 -0.00117 AFIX 43 H13A 2 0.554901 0.209077 0.322455 10.50000 -1.20000 AFIX 0 C14A 1 0.750430 0.263959 0.287789 10.50000 0.08979 0.07133 = 0.07195 0.00640 0.00686 -0.00198 AFIX 43 H14A 2 0.725834 0.135665 0.233254 10.50000 -1.20000 AFIX 0 C15A 1 0.839134 0.286877 0.274640 10.50000 0.08758 0.06598 = 0.07838 0.01078 0.01118 -0.00717 AFIX 43 H15A 2 0.868309 0.166181 0.222185 10.50000 -1.20000 AFIX 0 C16A 1 0.898903 0.455550 0.323294 10.50000 0.09147 0.07344 = 0.08440 0.01067 0.00853 -0.01484 AFIX 43 H16A 2 0.962351 0.446286 0.295581 10.50000 -1.20000 AFIX 0 C17A 1 0.869414 0.641506 0.412725 10.50000 0.08833 0.07125 = 0.08073 0.01143 0.00090 -0.01819 AFIX 43 H17A 2 0.920488 0.734035 0.445938 10.50000 -1.20000 AFIX 0 C18A 1 0.783389 0.728346 0.466891 10.50000 0.09129 0.06431 = 0.07560 0.00717 -0.00398 -0.02387 AFIX 43 H18A 2 0.783057 0.870794 0.516821 10.50000 -1.20000 AFIX 0 C19A 1 0.699176 0.609764 0.448686 10.50000 0.09011 0.06353 = 0.06755 0.00291 -0.00301 -0.01275 C20A 1 0.682731 0.389195 0.365923 10.50000 0.09014 0.06537 = 0.06887 0.00457 -0.00143 -0.00410 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM BiAz1_a.res in P2(1)/c REM R1 = 0.0958 for 413 Fo > 4sig(Fo) and 0.1901 for all 1191 data REM 181 parameters refined using 138 restraints END WGHT 0.1980 0.0000 REM Highest difference peak 0.195, deepest hole -0.210, 1-sigma level 0.058 Q1 1 0.4538 0.8989 0.5002 11.00000 0.05 0.17 Q2 1 0.0802 0.8671 0.6515 11.00000 0.05 0.17 Q3 1 -0.0073 0.4983 0.7478 11.00000 0.05 0.16 Q4 1 0.4772 1.1370 0.6592 11.00000 0.05 0.16 Q5 1 0.0000 1.0000 0.5000 10.50000 0.05 0.15 Q6 1 0.0799 0.8385 0.5163 11.00000 0.05 0.15 Q7 1 0.4578 0.2213 0.2606 11.00000 0.05 0.15 Q8 1 0.8405 0.7821 0.6420 11.00000 0.05 0.15 Q9 1 0.4083 0.6712 0.8307 11.00000 0.05 0.15 Q10 1 0.2464 0.7721 0.4473 11.00000 0.05 0.14 Q11 1 0.1984 0.4018 0.3675 11.00000 0.05 0.14 Q12 1 0.3570 0.0850 0.3086 11.00000 0.05 0.14 Q13 1 0.2176 0.2582 0.7712 11.00000 0.05 0.14 Q14 1 0.0635 0.7860 0.8034 11.00000 0.05 0.14 Q15 1 0.0627 0.1814 0.5254 11.00000 0.05 0.14 Q16 1 -0.0184 0.5130 0.5652 11.00000 0.05 0.14 Q17 1 0.4614 0.1130 0.5430 11.00000 0.05 0.13 Q18 1 0.0000 0.5000 0.5000 10.50000 0.05 0.13 Q19 1 0.4742 0.8693 0.6658 11.00000 0.05 0.13 Q20 1 0.3387 0.6071 0.8660 11.00000 0.05 0.13 ; _shelx_res_checksum 55281 _shelx_hkl_file ; 1 0 0 426.50 25.75 1 0 0 412.72 25.51 1 0 0 403.81 25.12 1 0 0 388.38 18.25 1 0 0 437.74 18.21 1 0 0 391.38 27.98 1 0 0 421.19 21.23 -1 0 0 378.30 19.79 -1 0 0 363.75 17.50 -1 0 0 386.17 17.35 -1 0 0 375.37 17.47 -1 0 0 386.72 19.23 -1 0 0 408.99 24.19 -1 0 0 411.12 30.97 -1 0 0 369.45 20.66 -1 0 0 392.28 17.48 2 0 0 1468.73 104.21 2 0 0 1404.96 135.80 2 0 0 1266.73 109.90 2 0 0 1295.28 86.68 2 0 0 1500.88 97.07 -2 0 0 1366.91 100.30 -2 0 0 1247.63 84.99 -2 0 0 1307.95 102.80 -2 0 0 1322.45 89.02 -2 0 0 1310.26 99.68 -2 0 0 1297.09 85.10 -2 0 0 1287.70 92.91 -2 0 0 1356.30 99.40 3 0 0 175.33 22.50 3 0 0 176.04 30.49 3 0 0 159.42 21.75 3 0 0 181.74 25.28 3 0 0 181.33 32.20 -3 0 0 165.90 40.03 -3 0 0 150.83 25.92 -3 0 0 178.15 30.21 -3 0 0 168.65 31.68 -3 0 0 179.42 26.00 -3 0 0 163.87 32.75 -3 0 0 152.56 17.44 -3 0 0 167.32 32.60 -3 0 0 184.18 25.58 4 0 0 755.83 63.12 4 0 0 725.19 73.36 4 0 0 715.20 59.76 4 0 0 662.13 55.14 4 0 0 762.24 77.62 -4 0 0 645.48 74.22 -4 0 0 744.43 97.54 -4 0 0 655.20 63.04 -4 0 0 706.74 71.87 -4 0 0 673.43 85.00 -4 0 0 633.26 75.43 -4 0 0 684.41 76.52 -4 0 0 666.85 46.14 5 0 0 47.50 12.41 5 0 0 46.93 19.22 5 0 0 34.63 16.97 5 0 0 44.74 13.45 5 0 0 44.45 15.44 -5 0 0 -1.69 12.91 -5 0 0 37.45 9.82 -5 0 0 39.45 11.01 -5 0 0 43.18 14.68 -5 0 0 -0.77 16.76 -5 0 0 42.81 9.28 -5 0 0 45.90 15.78 -5 0 0 -0.81 13.54 6 0 0 521.30 82.32 6 0 0 561.64 45.88 6 0 0 532.51 38.44 6 0 0 527.20 53.70 6 0 0 533.40 60.17 6 0 0 507.08 46.55 -6 0 0 515.21 44.05 -6 0 0 526.89 52.41 -6 0 0 453.76 38.73 -6 0 0 477.67 40.59 -6 0 0 554.06 83.26 -6 0 0 533.87 98.51 -6 0 0 530.76 56.68 -6 0 0 490.78 36.08 7 0 0 381.55 40.16 7 0 0 358.15 34.88 7 0 0 343.45 24.47 7 0 0 339.13 41.40 7 0 0 378.85 58.83 7 0 0 359.31 29.27 -7 0 0 276.28 17.79 -7 0 0 354.49 60.60 -7 0 0 321.74 27.38 -7 0 0 352.32 32.35 -7 0 0 333.67 38.06 -7 0 0 380.91 68.69 -7 0 0 371.56 38.06 -7 0 0 328.47 24.03 -7 0 0 389.56 49.90 8 0 0 2.18 2.88 8 0 0 0.85 1.97 8 0 0 1.42 5.38 8 0 0 1.58 4.34 8 0 0 2.84 2.82 8 0 0 -0.05 4.57 -8 0 0 1.98 6.98 -8 0 0 0.94 2.17 -8 0 0 1.75 5.48 -8 0 0 0.69 3.35 -8 0 0 0.05 4.19 -8 0 0 1.34 5.12 -8 0 0 5.53 6.07 -8 0 0 5.12 10.99 9 0 0 60.96 8.47 9 0 0 79.26 16.29 9 0 0 62.95 13.56 9 0 0 69.43 8.80 9 0 0 69.03 20.86 -9 0 0 77.77 22.95 -9 0 0 72.90 14.33 -9 0 0 81.67 17.17 -9 0 0 76.91 20.01 -9 0 0 67.84 16.62 -9 0 0 73.01 21.20 10 0 0 7.71 8.23 10 0 0 5.48 3.38 -10 0 0 8.83 7.70 -10 0 0 10.06 9.02 -10 0 0 0.01 10.25 -10 0 0 5.87 4.23 11 0 0 69.91 11.77 -11 0 0 1.02 28.94 -11 0 0 52.31 9.01 -11 0 0 88.37 14.07 -11 0 0 87.23 20.22 12 0 0 -0.08 2.56 -12 0 0 0.21 10.61 -12 0 0 -0.33 12.89 -12 0 0 4.04 5.43 13 0 0 44.62 10.23 -13 0 0 55.12 16.36 -13 0 0 49.85 15.63 -13 0 0 59.15 13.60 14 0 0 -1.82 6.46 -14 0 0 0.18 8.13 -14 0 0 -0.59 5.78 -14 0 0 5.23 5.61 15 0 0 0.30 2.23 -15 0 0 4.57 4.99 -15 0 0 -0.33 4.21 -15 0 0 0.83 4.90 16 0 0 4.42 3.12 16 0 0 1.54 4.10 -16 0 0 -0.63 2.15 -16 0 0 1.16 2.88 0 1 0 -0.64 5.93 0 -1 0 -0.99 3.25 0 1 0 -1.34 2.37 0 -1 0 -0.22 2.83 0 -1 0 -0.85 2.63 0 -1 0 0.18 1.52 0 -1 0 2.83 3.42 0 1 0 1.43 3.29 0 -1 0 -0.22 2.82 0 1 0 0.63 5.71 0 1 0 -0.29 0.84 0 1 0 -0.01 2.23 0 1 0 1.37 2.99 0 1 0 -0.06 1.97 0 -1 0 2.45 2.43 0 -1 0 0.61 3.28 1 1 0 1.70 5.69 1 1 0 2.82 4.14 1 -1 0 4.19 5.69 1 1 0 5.20 5.20 1 -1 0 1.33 4.63 1 1 0 4.20 5.40 1 1 0 2.86 2.71 1 -1 0 0.48 3.19 1 -1 0 1.57 8.58 1 1 0 0.58 5.06 1 1 0 0.27 3.39 1 -1 0 2.37 9.55 1 -1 0 1.39 6.44 -1 -1 0 4.19 5.37 -1 -1 0 0.07 9.95 -1 -1 0 -0.31 5.16 -1 -1 0 3.41 4.40 -1 1 0 -2.07 8.34 -1 1 0 -0.10 9.79 -1 -1 0 0.03 4.96 -1 1 0 1.89 4.69 -1 1 0 2.26 3.39 -1 -1 0 4.21 5.22 -1 1 0 3.22 10.31 -1 1 0 -0.19 7.60 -1 -1 0 4.39 5.07 -1 -1 0 -0.34 5.06 -1 1 0 2.20 2.37 -1 1 0 2.41 5.32 2 -1 0 28.34 11.59 2 1 0 18.48 6.95 2 1 0 16.66 10.49 2 -1 0 21.35 20.57 2 1 0 2.06 23.51 2 -1 0 20.06 10.82 2 -1 0 19.75 21.96 2 -1 0 20.07 9.59 2 1 0 24.10 10.69 2 1 0 22.05 9.39 2 1 0 17.63 19.96 2 -1 0 24.39 5.14 2 1 0 -1.11 9.52 2 1 0 25.89 9.91 2 -1 0 18.26 8.89 2 1 0 23.35 11.32 -2 1 0 0.48 18.19 -2 -1 0 -1.26 10.86 -2 -1 0 21.36 6.89 -2 1 0 22.94 4.39 -2 1 0 21.26 18.18 -2 -1 0 20.22 8.04 -2 1 0 -0.04 8.65 -2 1 0 23.52 10.19 -2 -1 0 17.41 8.62 -2 -1 0 24.58 19.54 -2 1 0 0.29 4.29 -2 1 0 21.44 9.44 3 -1 0 0.03 2.82 3 1 0 -0.70 2.65 3 -1 0 0.24 3.34 3 1 0 2.14 3.76 3 -1 0 0.33 3.53 3 1 0 0.77 7.01 3 -1 0 3.59 7.20 3 -1 0 0.61 3.87 3 -1 0 -1.47 4.18 3 1 0 -0.76 3.63 3 -1 0 1.75 3.70 3 1 0 0.96 4.19 3 -1 0 0.61 5.67 3 1 0 -1.61 4.39 3 1 0 -1.65 2.84 3 1 0 0.32 3.45 -3 -1 0 0.54 5.14 -3 1 0 2.95 7.04 -3 1 0 0.54 9.54 -3 -1 0 -0.04 4.60 -3 -1 0 0.73 4.72 -3 1 0 0.13 4.91 -3 1 0 0.75 2.30 -3 1 0 -0.68 2.53 -3 -1 0 -0.32 3.66 -3 -1 0 3.76 7.81 -3 -1 0 0.47 3.46 -3 1 0 -0.03 4.25 -3 1 0 2.40 4.74 -3 1 0 -0.67 3.40 4 -1 0 38.06 21.03 4 -1 0 33.36 10.81 4 1 0 1.87 12.33 4 -1 0 33.42 13.60 4 1 0 30.29 12.11 4 1 0 32.38 14.02 4 -1 0 35.89 14.17 4 -1 0 43.98 23.00 4 1 0 31.66 9.90 4 1 0 29.42 7.89 4 1 0 36.46 11.41 4 1 0 29.36 10.32 4 -1 0 30.18 9.20 4 1 0 12.04 14.76 4 1 0 -1.32 13.55 -4 1 0 0.45 13.22 -4 1 0 41.68 29.10 -4 1 0 -0.50 10.10 -4 1 0 35.79 10.97 -4 1 0 32.88 13.28 -4 1 0 0.62 18.40 -4 -1 0 27.60 10.21 -4 -1 0 0.20 14.27 -4 -1 0 33.79 22.96 -4 1 0 25.35 2.66 -4 1 0 37.06 13.79 -4 -1 0 32.92 7.70 -4 -1 0 31.54 12.10 5 -1 0 1.03 5.80 5 -1 0 1.07 8.30 5 1 0 3.65 2.29 5 1 0 1.79 6.20 5 1 0 2.37 6.17 5 1 0 0.89 4.46 5 1 0 2.74 6.93 5 -1 0 2.34 3.66 5 -1 0 1.96 4.90 5 1 0 -1.20 3.72 5 1 0 -1.03 5.34 5 1 0 1.73 3.32 5 -1 0 -0.62 6.38 5 1 0 0.99 2.98 -5 -1 0 0.83 3.03 -5 -1 0 0.39 3.96 -5 -1 0 0.82 4.68 -5 1 0 0.48 4.00 -5 -1 0 -0.32 8.13 -5 1 0 1.67 4.64 -5 1 0 0.44 0.66 -5 1 0 -2.30 4.95 -5 -1 0 1.06 2.78 -5 1 0 0.73 6.87 -5 -1 0 0.85 4.91 -5 -1 0 1.67 4.92 -5 1 0 6.84 6.17 -5 1 0 -0.61 9.03 -5 1 0 -3.19 4.34 -5 1 0 0.19 3.37 6 1 0 36.05 5.22 6 1 0 38.96 7.74 6 1 0 56.17 15.56 6 -1 0 36.28 13.08 6 1 0 38.64 6.50 6 1 0 44.10 8.67 6 -1 0 40.23 7.88 6 1 0 39.46 12.29 6 -1 0 40.84 18.53 6 -1 0 38.69 19.39 6 -1 0 49.25 14.58 6 1 0 54.28 16.21 6 1 0 34.69 7.21 -6 1 0 47.86 17.00 -6 -1 0 33.85 21.36 -6 -1 0 47.58 11.44 -6 1 0 51.32 22.73 -6 -1 0 41.84 7.39 -6 1 0 41.38 11.86 -6 1 0 43.73 14.68 -6 1 0 38.51 21.97 -6 -1 0 -0.02 18.50 -6 -1 0 -0.09 13.63 -6 1 0 0.98 11.38 -6 -1 0 29.03 4.90 -6 1 0 54.97 13.19 -6 -1 0 41.67 13.57 -6 1 0 37.34 7.66 -6 -1 0 -0.32 16.71 7 -1 0 90.85 14.21 7 -1 0 94.79 16.03 7 1 0 76.59 9.44 7 -1 0 83.23 22.20 7 -1 0 91.34 18.84 7 1 0 97.77 34.02 7 1 0 65.50 7.46 7 1 0 66.17 8.66 7 1 0 112.75 19.93 7 1 0 88.41 15.38 7 -1 0 82.27 8.65 7 1 0 66.99 9.75 -7 -1 0 91.52 19.17 -7 -1 0 96.45 22.69 -7 1 0 81.79 27.42 -7 1 0 75.29 15.85 -7 -1 0 95.81 31.59 -7 -1 0 51.96 10.48 -7 1 0 103.85 36.93 -7 -1 0 84.35 15.86 -7 1 0 67.93 10.51 -7 1 0 75.89 32.45 -7 -1 0 78.19 11.64 -7 1 0 80.21 10.86 -7 1 0 88.50 15.34 -7 -1 0 82.29 27.77 -7 -1 0 84.12 9.32 -7 1 0 91.17 16.76 8 -1 0 9.31 7.51 8 -1 0 17.54 9.09 8 1 0 11.07 3.55 8 -1 0 1.01 5.75 8 1 0 11.74 2.87 8 -1 0 15.94 5.22 8 1 0 8.93 5.50 8 -1 0 13.49 6.32 8 1 0 18.83 9.01 8 -1 0 11.51 5.87 8 1 0 21.30 9.63 8 1 0 16.16 7.31 8 1 0 8.75 2.41 -8 -1 0 6.30 4.15 -8 -1 0 1.37 10.63 -8 1 0 14.02 8.87 -8 1 0 16.47 7.53 -8 -1 0 14.88 15.12 -8 1 0 0.03 4.84 -8 -1 0 11.17 12.55 -8 1 0 0.17 6.62 -8 -1 0 10.68 2.77 -8 1 0 15.09 9.95 -8 -1 0 -1.01 15.18 -8 1 0 13.51 6.70 -8 1 0 13.77 7.12 -8 -1 0 11.51 4.19 -8 -1 0 9.14 4.59 -8 -1 0 12.85 12.30 9 -1 0 -3.25 3.63 9 -1 0 -0.60 1.63 9 -1 0 -0.66 2.28 9 -1 0 -0.29 2.21 9 1 0 1.31 3.00 9 1 0 0.97 5.71 9 -1 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3.02 -4 2 -7 -0.38 6.49 -4 -2 -7 0.05 6.44 -4 -2 -7 5.46 6.70 -4 2 -7 0.58 3.27 5 -2 7 1.33 2.70 5 2 7 4.39 7.22 -5 2 -7 -2.57 10.12 -5 -2 -7 0.21 8.52 -5 -2 -7 4.19 8.56 -5 2 -7 7.29 4.95 6 -2 7 6.79 4.08 6 2 7 -0.02 10.71 -6 2 -7 10.14 5.49 -6 2 -7 1.17 6.74 -6 -2 -7 -0.12 8.55 -6 -2 -7 2.45 8.25 7 -2 7 0.19 2.25 7 2 7 0.02 3.52 -7 2 -7 3.20 4.97 -7 2 -7 3.69 5.96 -7 -2 -7 9.99 7.19 -7 -2 -7 -6.26 6.37 8 -2 7 2.13 3.43 8 2 7 6.28 5.73 -8 2 -7 0.14 6.71 -8 -2 -7 2.18 7.36 -8 -2 -7 -4.91 5.96 -8 2 -7 14.43 5.44 9 2 7 -2.00 4.65 -9 2 -7 -1.69 4.11 -9 2 -7 -3.98 5.13 -9 -2 -7 5.71 5.49 -9 -2 -7 -4.19 3.78 -9 3 7 4.24 3.98 -9 -3 7 -0.16 3.93 9 3 -7 3.02 4.89 9 -3 -7 2.34 4.63 -8 -3 7 1.18 3.74 -8 3 7 0.50 3.88 -8 3 7 -2.29 3.95 -8 3 7 1.68 2.04 8 3 -7 6.06 5.41 8 -3 -7 -0.89 5.93 -7 3 7 -3.57 4.87 -7 3 7 -0.75 3.12 -7 3 7 -2.82 8.12 -7 -3 7 -1.68 4.27 7 3 -7 2.70 5.61 7 3 -7 4.21 5.92 7 -3 -7 3.61 8.00 -6 3 7 -1.15 4.94 6 3 -7 -5.86 4.71 6 3 -7 -0.17 4.91 6 -3 -7 -0.59 4.01 6 -3 -7 0.41 13.80 6 -3 -7 0.40 6.88 -5 3 7 5.52 7.67 5 3 -7 0.41 5.24 5 3 -7 0.50 5.55 5 -3 -7 6.71 5.44 5 -3 -7 0.24 9.58 5 -3 -7 15.49 8.12 -4 3 7 13.32 10.21 4 3 -7 0.25 4.58 4 3 -7 5.10 5.22 4 -3 -7 9.32 5.90 4 -3 -7 -0.24 10.16 4 -3 -7 4.21 8.01 -3 3 7 26.28 22.04 3 3 -7 0.40 4.25 3 3 -7 11.22 5.28 3 -3 -7 20.23 14.23 3 -3 -7 0.26 11.68 3 -3 -7 17.29 15.20 -2 3 7 0.45 5.15 2 3 -7 13.01 6.61 2 -3 -7 -4.75 7.85 2 -3 -7 -1.21 10.60 2 -3 -7 1.76 7.74 -1 3 7 -0.31 5.16 1 3 -7 17.17 8.00 1 -3 -7 -0.13 12.53 1 -3 -7 34.84 16.00 1 -3 -7 26.56 11.79 0 3 7 -0.01 3.93 0 -3 -7 0.38 6.90 0 -3 -7 3.62 8.14 0 -3 -7 1.94 6.02 1 3 7 0.18 4.53 -1 -3 -7 0.27 13.93 -1 -3 -7 -11.88 15.11 -1 -3 -7 8.15 6.86 2 3 7 0.12 4.14 -2 -3 -7 -0.15 4.03 -2 -3 -7 0.70 7.45 -2 -3 -7 -0.47 6.03 3 3 7 54.29 16.37 3 3 7 119.75 19.56 -3 3 -7 55.24 12.59 -3 3 -7 30.54 18.26 -3 -3 -7 125.49 19.82 -3 -3 -7 73.78 17.35 -3 -3 -7 115.57 23.06 4 3 7 1.19 4.82 4 3 7 0.00 4.24 -4 3 -7 1.46 10.17 -4 -3 -7 -0.06 8.28 -4 -3 -7 8.06 5.53 -4 -3 -7 9.62 5.59 -4 3 -7 9.03 6.00 5 3 7 0.78 3.07 5 3 7 -0.21 3.67 -5 3 -7 5.97 5.58 -5 3 -7 16.59 10.32 -5 -3 -7 0.13 7.41 -5 -3 -7 3.52 4.18 6 -3 7 -1.39 3.45 6 3 7 2.31 4.39 6 3 7 6.69 4.19 -6 3 -7 10.74 11.00 -6 -3 -7 17.88 8.22 -6 -3 -7 4.60 3.94 7 -3 7 4.01 3.26 7 3 7 3.58 4.86 7 3 7 2.58 3.44 -7 3 -7 -2.13 3.67 -7 -3 -7 0.71 4.34 -7 -3 -7 -0.31 1.58 8 3 7 -0.24 4.92 -8 3 -7 -5.19 4.28 -8 -3 -7 1.82 4.71 -6 4 7 -1.24 4.06 -6 4 7 0.41 3.69 6 4 -7 0.16 7.15 6 -4 -7 -2.37 5.57 6 -4 -7 -5.02 6.87 -5 4 7 0.00 5.20 5 4 -7 -5.07 5.98 5 -4 -7 1.38 6.04 5 -4 -7 13.55 9.12 -4 4 7 -0.43 4.35 4 4 -7 1.55 4.37 4 -4 -7 7.75 8.06 4 -4 -7 4.63 8.09 -3 4 7 -2.28 5.83 3 4 -7 0.66 3.01 3 -4 -7 3.85 6.46 3 -4 -7 -7.74 9.90 -2 4 7 -7.32 7.66 2 4 -7 -0.76 3.38 2 -4 -7 3.92 2.14 2 -4 -7 -2.31 8.64 2 -4 -7 7.16 13.45 -1 4 7 7.54 7.60 1 4 -7 3.26 2.89 1 -4 -7 0.31 4.22 1 -4 -7 5.81 8.64 1 -4 -7 3.76 7.86 0 4 7 -1.44 8.50 0 4 -7 2.04 4.63 0 -4 -7 6.78 3.81 0 -4 -7 -4.84 8.70 0 -4 -7 -0.52 7.87 1 4 7 11.37 13.15 -1 4 -7 4.96 6.28 -1 -4 -7 4.86 4.65 -1 -4 -7 6.21 9.70 -1 -4 -7 13.30 8.81 2 4 7 0.26 3.21 -2 4 -7 -3.43 2.62 -2 -4 -7 3.76 2.83 -2 -4 -7 0.65 5.13 -2 -4 -7 4.44 4.99 3 4 7 6.34 4.82 -3 4 -7 -0.60 4.24 -3 4 -7 2.94 3.85 -3 -4 -7 4.53 4.16 -3 -4 -7 3.84 5.98 -3 -4 -7 16.10 6.60 4 4 7 1.36 2.60 -4 4 -7 -2.30 3.70 -4 4 -7 -8.52 3.56 -4 -4 -7 3.82 3.34 -4 -4 -7 -1.05 3.48 -4 -4 -7 1.73 8.16 -5 4 -7 3.08 3.04 -5 4 -7 0.27 3.14 -5 -4 -7 -0.01 4.38 -5 -4 -7 -4.83 5.89 -9 0 8 12.26 8.02 9 0 -8 11.54 7.32 9 0 -8 4.91 3.52 -8 0 8 9.68 8.30 8 0 -8 6.94 8.45 8 0 -8 5.76 3.50 -7 0 8 56.28 16.55 7 0 -8 16.13 4.63 7 0 -8 37.02 13.00 -6 0 8 -1.43 5.77 6 0 -8 6.85 9.92 6 0 -8 9.08 9.94 5 0 -8 29.63 16.68 5 0 -8 51.00 26.95 4 0 -8 10.04 10.20 4 0 -8 4.45 21.38 3 0 -8 -0.24 14.29 3 0 -8 12.90 16.67 -2 0 8 0.11 1.94 2 0 -8 -0.17 7.23 2 0 -8 11.52 13.98 -1 0 8 -0.07 2.46 1 0 -8 25.80 11.54 1 0 -8 0.82 9.03 0 0 -8 9.24 9.76 0 0 -8 0.05 10.10 0 0 -8 8.45 6.15 -1 0 -8 12.92 10.94 -1 0 -8 13.24 8.36 -2 0 -8 14.53 9.93 -2 0 -8 9.04 8.66 -3 0 -8 8.59 8.60 -3 0 -8 10.48 14.53 -4 0 -8 10.97 12.41 -4 0 -8 5.86 8.39 5 0 8 0.34 1.97 -5 0 -8 2.78 7.08 -5 0 -8 0.03 10.31 6 0 8 2.25 3.15 -6 0 -8 0.37 6.40 -6 0 -8 10.57 11.23 7 0 8 -1.87 3.06 -7 0 -8 -4.07 11.85 -7 0 -8 -4.59 6.29 8 0 8 4.14 3.70 -8 0 -8 4.68 6.17 -9 -1 8 -0.51 3.70 -9 1 8 -0.38 3.80 9 1 -8 2.98 4.54 9 -1 -8 -5.25 4.22 9 1 -8 -0.35 3.96 -8 -1 8 -3.12 4.47 -8 1 8 -7.96 6.96 8 -1 -8 -1.95 4.70 8 1 -8 3.76 2.31 8 1 -8 -1.44 6.82 8 -1 -8 -1.18 1.12 -7 -1 8 1.47 3.62 -7 1 8 -0.35 5.41 7 1 -8 4.04 6.06 7 1 -8 -1.72 4.57 7 -1 -8 11.11 11.25 -6 -1 8 1.51 4.09 6 1 -8 11.14 4.63 6 1 -8 -2.50 3.11 6 -1 -8 -10.17 6.89 6 -1 -8 0.02 5.43 -5 -1 8 -1.13 4.22 -5 1 8 -2.11 2.67 5 -1 -8 -3.33 8.41 5 -1 -8 -3.04 10.24 5 1 -8 -2.83 6.82 -4 1 8 0.44 4.48 4 1 -8 1.62 4.64 4 1 -8 -1.19 5.35 4 -1 -8 -10.29 7.15 4 -1 -8 1.34 8.43 -3 1 8 0.10 2.69 3 1 -8 -0.17 3.76 3 1 -8 -0.51 4.03 3 -1 -8 13.53 12.49 3 -1 -8 1.66 6.95 -2 1 8 0.11 3.10 2 1 -8 -6.04 3.94 2 1 -8 0.18 3.70 2 -1 -8 11.60 7.98 2 -1 -8 1.24 6.91 -1 1 8 12.92 8.13 1 1 -8 5.46 5.39 1 1 -8 0.04 2.50 1 -1 -8 -4.36 6.76 1 -1 -8 0.35 5.42 0 1 8 8.33 7.82 0 1 -8 -1.81 7.87 0 -1 -8 -7.69 8.78 0 -1 -8 -0.22 6.09 -1 1 -8 3.43 4.36 -1 1 -8 3.99 3.06 -1 -1 -8 -7.60 8.44 -1 -1 -8 0.03 4.73 -1 -1 -8 3.72 6.83 -2 1 -8 5.24 4.50 -2 1 -8 5.16 4.61 -2 -1 -8 11.63 16.86 -2 -1 -8 8.52 8.83 -3 1 -8 5.00 4.87 -3 -1 -8 0.85 13.18 -3 -1 -8 3.14 8.29 -4 1 -8 10.73 10.99 -4 -1 -8 10.37 9.10 -4 -1 -8 6.98 10.20 -5 -1 -8 -6.73 7.91 -5 -1 -8 -10.05 9.25 -5 1 -8 -5.19 10.87 6 1 8 -0.73 4.05 -6 1 -8 -7.70 8.96 -6 -1 -8 1.59 6.10 -6 -1 -8 -7.84 7.29 7 1 8 5.83 3.93 -7 1 -8 4.97 6.84 -7 -1 -8 -5.23 4.10 -7 -1 -8 1.91 5.35 -8 2 8 -6.82 5.29 8 2 -8 3.53 3.19 8 2 -8 -3.02 2.27 8 -2 -8 4.56 6.40 -7 2 8 -2.70 5.24 7 2 -8 -3.74 4.25 7 2 -8 1.73 2.83 7 -2 -8 14.66 7.32 -6 2 8 1.39 2.97 6 2 -8 0.23 3.93 6 2 -8 -1.86 2.37 6 -2 -8 4.14 5.41 6 -2 -8 -5.79 7.46 -5 2 8 -0.99 3.59 5 2 -8 -2.20 4.04 5 2 -8 -0.85 2.37 5 -2 -8 -4.62 6.29 5 -2 -8 -1.42 8.55 -4 2 8 0.42 3.62 4 2 -8 3.54 4.42 4 2 -8 4.92 2.38 4 -2 -8 0.05 8.09 4 -2 -8 -0.12 10.61 -3 2 8 -2.30 9.23 3 2 -8 0.68 2.94 3 -2 -8 0.41 11.34 3 -2 -8 9.97 8.62 -2 2 8 -6.52 7.29 2 -2 -8 0.38 8.27 2 -2 -8 5.05 13.86 -1 2 8 8.54 8.35 1 -2 -8 0.15 8.37 1 -2 -8 -5.68 11.53 0 2 8 6.03 7.94 0 -2 -8 -0.05 6.39 0 -2 -8 -0.72 7.74 1 2 8 18.85 11.39 -1 -2 -8 -0.23 5.80 -1 -2 -8 -0.11 5.94 2 2 8 2.16 6.43 -2 -2 -8 0.41 11.81 -2 -2 -8 1.03 5.77 3 2 8 3.08 6.85 -3 -2 -8 0.01 6.90 -4 -2 -8 29.65 19.57 -4 -2 -8 12.85 12.22 -5 2 -8 0.41 1.44 -5 -2 -8 -2.41 4.28 -5 -2 -8 0.70 4.46 -6 -2 -8 7.31 6.42 -6 -2 -8 0.30 6.51 -6 3 8 -0.04 4.20 6 -3 -8 2.77 6.70 -5 3 8 1.65 3.42 -5 3 8 4.85 4.60 5 3 -8 3.78 4.04 5 -3 -8 9.50 9.05 -4 3 8 3.30 5.49 4 3 -8 -1.64 1.71 4 -3 -8 -3.20 3.98 4 -3 -8 -0.05 7.83 -3 3 8 -2.08 5.38 3 -3 -8 -0.54 4.12 3 -3 -8 -17.55 12.99 3 -3 -8 3.13 2.95 -2 3 8 5.92 12.14 2 -3 -8 -1.28 6.93 2 -3 -8 1.19 10.34 2 -3 -8 0.89 2.54 -1 3 8 8.66 14.21 1 -3 -8 14.54 13.01 1 -3 -8 0.67 14.13 1 -3 -8 4.08 3.51 0 3 8 10.93 8.73 0 -3 -8 2.76 8.56 0 -3 -8 7.41 8.03 0 -3 -8 7.28 5.82 1 3 8 15.05 9.48 -1 -3 -8 9.50 8.66 -1 -3 -8 9.24 6.76 -1 -3 -8 4.19 5.43 2 3 8 23.58 10.64 -2 -3 -8 16.01 10.21 -2 -3 -8 10.07 10.34 3 3 8 11.08 7.55 -3 -3 -8 8.38 8.49 4 3 8 7.68 5.91 -4 -3 -8 13.43 8.93 -5 0 9 0.74 3.52 5 0 -9 -8.99 6.45 -4 0 9 2.17 4.45 4 0 -9 0.37 4.19 4 0 -9 0.87 3.49 3 0 -9 -2.41 4.55 3 0 -9 -9.90 6.24 2 0 -9 0.01 4.75 2 0 -9 2.11 2.76 1 0 -9 0.52 1.41 1 0 -9 -1.28 3.49 0 0 -9 9.43 10.84 -1 0 -9 11.05 12.35 -2 0 -9 0.79 5.96 -3 0 -9 -5.92 4.38 -5 1 9 1.15 4.33 5 1 -9 4.57 3.15 5 -1 -9 0.65 5.54 4 1 -9 1.82 4.66 4 -1 -9 6.18 6.48 4 -1 -9 2.95 5.20 3 1 -9 0.87 1.62 3 -1 -9 6.40 5.57 3 -1 -9 0.24 6.82 2 -1 -9 -1.78 6.33 2 -1 -9 -2.88 6.44 -1 1 9 -3.40 3.06 1 1 -9 -0.51 1.52 1 -1 -9 12.29 9.07 1 -1 -9 -7.64 4.21 0 1 9 1.16 3.23 0 -1 -9 -1.90 11.92 1 1 9 5.92 5.08 -1 -1 -9 0.52 5.16 2 1 9 7.31 5.73 -2 -1 -9 4.45 7.27 3 1 9 -0.27 3.05 -3 -1 -9 3.32 5.97 -2 2 9 0.68 2.72 2 -2 -9 4.25 5.32 2 -2 -9 0.47 4.86 -1 2 9 1.23 5.80 1 -2 -9 -3.96 4.48 1 -2 -9 0.54 2.87 0 2 9 4.10 4.74 0 -2 -9 5.51 13.96 1 2 9 4.29 4.95 -1 -2 -9 2.42 6.27 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 70284 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 C1A C 0.1485(17) 0.669(4) 0.740(3) 0.076(3) Uani 0.5 1 d . U P A -1 H1A H 0.1343 0.7926 0.8068 0.091 Uiso 0.5 1 calc R U P A -1 C2A C 0.0862(15) 0.489(3) 0.689(3) 0.079(3) Uani 0.5 1 d . U P A -1 H2A H 0.0220 0.4904 0.7126 0.095 Uiso 0.5 1 calc R U P A -1 C3A C 0.1268(19) 0.308(3) 0.601(3) 0.076(3) Uani 0.5 1 d . U P A -1 H3A H 0.0996 0.1723 0.5643 0.091 Uiso 0.5 1 calc R U P A -1 C4A C 0.2937(10) 0.274(2) 0.5047(13) 0.076(3) Uani 0.5 1 d . U P A -1 H4A H 0.2716 0.1346 0.4641 0.091 Uiso 0.5 1 calc R U P A -1 C5A C 0.382(2) 0.308(5) 0.476(4) 0.071(3) Uani 0.5 1 d . U P A -1 H5A H 0.4099 0.1950 0.4124 0.085 Uiso 0.5 1 calc R U P A -1 C6A C 0.445(3) 0.493(8) 0.525(7) 0.070(3) Uani 0.5 1 d . U P A -1 C7A C 0.410(3) 0.692(5) 0.607(3) 0.074(3) Uani 0.5 1 d . U P A -1 H7A H 0.4531 0.8116 0.6125 0.089 Uiso 0.5 1 calc R U P A -1 C8A C 0.3246(9) 0.738(2) 0.6774(14) 0.075(2) Uani 0.5 1 d . U P A -1 H8A H 0.3232 0.8673 0.7442 0.090 Uiso 0.5 1 calc R U P A -1 C9A C 0.2412(9) 0.6178(19) 0.6629(14) 0.076(2) Uani 0.5 1 d . U P A -1 C10A C 0.2248(9) 0.3950(19) 0.5819(13) 0.075(2) Uani 0.5 1 d . U P A -1 C11A C 0.606(2) 0.665(5) 0.510(4) 0.073(3) Uani 0.5 1 d . U P A -1 H11A H 0.5913 0.7990 0.5657 0.088 Uiso 0.5 1 calc R U P A -1 C12A C 0.544(3) 0.495(9) 0.476(7) 0.070(3) Uani 0.5 1 d . U P A -1 C13A C 0.586(3) 0.332(5) 0.375(3) 0.074(3) Uani 0.5 1 d . U P A -1 H13A H 0.5549 0.2091 0.3225 0.089 Uiso 0.5 1 calc R U P A -1 C14A C 0.7504(10) 0.264(2) 0.2878(13) 0.078(2) Uani 0.5 1 d . U P A -1 H14A H 0.7258 0.1357 0.2333 0.093 Uiso 0.5 1 calc R U P A -1 C15A C 0.8391(19) 0.287(4) 0.275(3) 0.077(3) Uani 0.5 1 d . U P A -1 H15A H 0.8683 0.1662 0.2222 0.092 Uiso 0.5 1 calc R U P A -1 C16A C 0.8989(15) 0.456(3) 0.323(3) 0.083(4) Uani 0.5 1 d . U P A -1 H16A H 0.9624 0.4463 0.2956 0.100 Uiso 0.5 1 calc R U P A -1 C17A C 0.869(2) 0.642(3) 0.413(4) 0.080(3) Uani 0.5 1 d . U P A -1 H17A H 0.9205 0.7340 0.4459 0.096 Uiso 0.5 1 calc R U P A -1 C18A C 0.7834(9) 0.728(2) 0.4669(14) 0.077(2) Uani 0.5 1 d . U P A -1 H18A H 0.7831 0.8708 0.5168 0.093 Uiso 0.5 1 calc R U P A -1 C19A C 0.6992(9) 0.6098(19) 0.4487(14) 0.074(2) Uani 0.5 1 d . U P A -1 C20A C 0.6827(9) 0.3892(19) 0.3659(13) 0.075(2) Uani 0.5 1 d . U P A -1 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 C1A 0.082(7) 0.067(6) 0.079(6) 0.002(5) 0.003(5) -0.006(5) C2A 0.085(7) 0.066(6) 0.087(6) 0.008(6) 0.009(5) -0.016(5) C3A 0.082(6) 0.063(6) 0.084(6) 0.008(5) 0.008(5) -0.014(6) C4A 0.093(6) 0.063(5) 0.072(5) -0.001(4) 0.002(5) -0.007(5) C5A 0.090(7) 0.054(6) 0.068(6) -0.001(5) -0.001(5) -0.009(5) C6A 0.087(6) 0.059(5) 0.064(4) -0.001(4) -0.001(5) -0.003(5) C7A 0.085(6) 0.064(6) 0.072(6) 0.000(5) -0.001(5) -0.002(5) C8A 0.082(6) 0.071(5) 0.071(5) -0.001(4) -0.001(4) -0.010(4) C9A 0.087(5) 0.065(5) 0.075(5) 0.004(4) 0.001(4) -0.006(4) C10A 0.088(6) 0.061(4) 0.077(5) 0.004(4) 0.001(4) -0.012(4) C11A 0.087(6) 0.066(6) 0.067(5) -0.003(5) -0.001(5) -0.005(5) C12A 0.088(6) 0.062(5) 0.061(4) -0.001(4) -0.003(5) -0.005(5) C13A 0.090(6) 0.067(6) 0.064(6) 0.003(5) -0.002(5) -0.001(5) C14A 0.090(6) 0.071(5) 0.072(5) 0.006(4) 0.007(5) -0.002(5) C15A 0.088(7) 0.066(6) 0.078(6) 0.011(5) 0.011(5) -0.007(5) C16A 0.091(7) 0.073(7) 0.084(6) 0.011(6) 0.009(5) -0.015(6) C17A 0.088(6) 0.071(7) 0.081(6) 0.011(5) 0.001(5) -0.018(6) C18A 0.091(6) 0.064(5) 0.076(5) 0.007(4) -0.004(4) -0.024(5) C19A 0.090(5) 0.064(4) 0.068(4) 0.003(4) -0.003(4) -0.013(4) C20A 0.090(5) 0.065(4) 0.069(4) 0.005(4) -0.001(4) -0.004(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 C2A C1A C9A 105.8(17) C2A C1A H1A 127.1 C9A C1A H1A 127.1 C3A C2A C1A 116.6(16) C3A C2A H2A 121.7 C1A C2A H2A 121.7 C2A C3A C10A 100.8(14) C2A C3A H3A 129.6 C10A C3A H3A 129.6 C5A C4A C10A 134.7(19) C5A C4A H4A 112.6 C10A C4A H4A 112.6 C4A C5A C6A 131(3) C4A C5A H5A 114.7 C6A C5A H5A 114.7 C7A C6A C5A 122(3) C7A C6A C12A 118(2) C5A C6A C12A 121(2) C8A C7A C6A 132(3) C8A C7A H7A 114.2 C6A C7A H7A 114.2 C9A C8A C7A 129(2) C9A C8A H8A 115.6 C7A C8A H8A 115.6 C8A C9A C10A 127.8(14) C8A C9A C1A 128.4(16) C10A C9A C1A 103.5(11) C4A C10A C9A 124.0(14) C4A C10A C3A 122.8(15) C9A C10A C3A 113.1(13) C12A C11A C19A 110(2) C12A C11A H11A 124.9 C19A C11A H11A 124.9 C11A C12A C13A 110(3) C11A C12A C6A 124(2) C13A C12A C6A 125(2) C12A C13A C20A 107(3) C12A C13A H13A 126.5 C20A C13A H13A 126.5 C15A C14A C20A 133.3(19) C15A C14A H14A 113.3 C20A C14A H14A 113.3 C14A C15A C16A 131(2) C14A C15A H15A 114.3 C16A C15A H15A 114.3 C15A C16A C17A 122.4(18) C15A C16A H16A 118.8 C17A C16A H16A 118.8 C16A C17A C18A 137(2) C16A C17A H17A 111.4 C18A C17A H17A 111.4 C19A C18A C17A 122.2(17) C19A C18A H18A 118.9 C17A C18A H18A 118.9 C18A C19A C11A 129.2(16) C18A C19A C20A 127.8(14) C11A C19A C20A 102.9(12) C14A C20A C13A 125.8(19) C14A C20A C19A 125.3(14) C13A C20A C19A 108.8(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1A C2A 1.42(2) C1A C9A 1.49(3) C1A H1A 0.9300 C2A C3A 1.41(3) C2A H2A 0.9300 C3A C10A 1.48(3) C3A H3A 0.9300 C4A C5A 1.29(3) C4A C10A 1.370(17) C4A H4A 0.9300 C5A C6A 1.45(4) C5A H5A 0.9300 C6A C7A 1.44(6) C6A C12A 1.466(9) C7A C8A 1.38(4) C7A H7A 0.9300 C8A C9A 1.370(16) C8A H8A 0.9300 C9A C10A 1.477(17) C11A C12A 1.35(4) C11A C19A 1.46(3) C11A H11A 0.9300 C12A C13A 1.39(6) C13A C20A 1.41(4) C13A H13A 0.9300 C14A C15A 1.26(3) C14A C20A 1.374(16) C14A H14A 0.9300 C15A C16A 1.35(2) C15A H15A 0.9300 C16A C17A 1.38(3) C16A H16A 0.9300 C17A C18A 1.40(3) C17A H17A 0.9300 C18A C19A 1.378(15) C18A H18A 0.9300 C19A C20A 1.472(17) 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 C9A C1A C2A C3A 6(2) C1A C2A C3A C10A -5(2) C10A C4A C5A C6A 4(4) C4A C5A C6A C7A -7(6) C4A C5A C6A C12A -180(2) C5A C6A C7A C8A 12(6) C12A C6A C7A C8A -175.0(19) C6A C7A C8A C9A -13(4) C7A C8A C9A C10A 7(2) C7A C8A C9A C1A -179.7(18) C2A C1A C9A C8A -178.5(13) C2A C1A C9A C10A -4.1(15) C5A C4A C10A C9A -2(3) C5A C4A C10A C3A -179(2) C8A C9A C10A C4A -0.9(17) C1A C9A C10A C4A -175.4(13) C8A C9A C10A C3A 175.8(13) C1A C9A C10A C3A 1.4(15) C2A C3A C10A C4A 178.7(12) C2A C3A C10A C9A 1.9(17) C19A C11A C12A C13A -7(4) C19A C11A C12A C6A 178.1(15) C7A C6A C12A C11A 4(2) C5A C6A C12A C11A 177(5) C7A C6A C12A C13A -170(6) C5A C6A C12A C13A 3(2) C11A C12A C13A C20A 9(4) C6A C12A C13A C20A -176.6(12) C20A C14A C15A C16A -6(3) C14A C15A C16A C17A 4(3) C15A C16A C17A C18A -6(3) C16A C17A C18A C19A 7(3) C17A C18A C19A C11A 174(2) C17A C18A C19A C20A -4(2) C12A C11A C19A C18A -175(3) C12A C11A C19A C20A 3(3) C15A C14A C20A C13A -176.9(19) C15A C14A C20A C19A 6(2) C12A C13A C20A C14A 175(3) C12A C13A C20A C19A -7(3) C18A C19A C20A C14A -1.5(17) C11A C19A C20A C14A -179.6(16) C18A C19A C20A C13A -179.3(13) C11A C19A C20A C13A 2.6(17)