#------------------------------------------------------------------------------ #$Date: 2019-05-18 08:14:21 +0300 (Sat, 18 May 2019) $ #$Revision: 215299 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108397.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108397 loop_ _publ_author_name 'Tcho\'n, Daniel' 'Makal, Anna' _publ_section_title ; Structure and piezochromism of pyrene-1-carbaldehyde at high pressure ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520619003354 _journal_volume 75 _journal_year 2019 _chemical_formula_moiety 'C17 H10 O' _chemical_formula_sum 'C17 H10 O' _chemical_formula_weight 230.25 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-06-25 _audit_creation_method ; Olex2 1.2 (compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 109.439(19) _cell_angle_beta 99.563(19) _cell_angle_gamma 100.637(19) _cell_formula_units_Z 2 _cell_length_a 6.6139(17) _cell_length_b 8.1151(16) _cell_length_c 10.272(2) _cell_measurement_reflns_used 599 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 21.4430 _cell_measurement_theta_min 1.8840 _cell_volume 495.3(2) _computing_cell_refinement 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)' _computing_data_collection 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)' _computing_data_reduction 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.559 _diffrn_measured_fraction_theta_max 0.396 _diffrn_measurement_details '#__ type_ start__ end____ width___ exp.time_ 1 omega -150.00 -94.00 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - -20.0000 70.0000 -24.2319 280 #__ type_ start__ end____ width___ exp.time_ 2 omega -150.00 -94.00 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - -20.0000 70.0000 155.7681 280 #__ type_ start__ end____ width___ exp.time_ 3 omega -105.00 -75.60 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - 20.0000 70.0000 155.7700 147 #__ type_ start__ end____ width___ exp.time_ 4 omega -105.00 -75.20 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - 20.0000 70.0000 -24.2300 149 #__ type_ start__ end____ width___ exp.time_ 5 omega -96.00 -30.00 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - 20.0000 -70.0000 24.2300 330 #__ type_ start__ end____ width___ exp.time_ 6 omega -102.80 -66.00 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - -20.0000 -70.0000 -155.7700 184 #__ type_ start__ end____ width___ exp.time_ 7 omega -103.20 -66.00 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - -20.0000 -70.0000 24.2300 186 #__ type_ start__ end____ width___ exp.time_ 8 omega -96.00 -30.00 0.2000 0.3970 omega____ theta____ kappa____ phi______ frames - 20.0000 -70.0000 -155.7700 330' _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'dectris-CrysAlisPro-abstract goniometer imported dectris images' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0483900000 _diffrn_orient_matrix_UB_12 0.0237766000 _diffrn_orient_matrix_UB_13 -0.0253660000 _diffrn_orient_matrix_UB_21 0.0588330000 _diffrn_orient_matrix_UB_22 0.0310240000 _diffrn_orient_matrix_UB_23 -0.0129997000 _diffrn_orient_matrix_UB_31 -0.0119742000 _diffrn_orient_matrix_UB_32 -0.0528324000 _diffrn_orient_matrix_UB_33 -0.0431912000 _diffrn_radiation_monochromator synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4859 _diffrn_reflns_av_R_equivalents 0.0819 _diffrn_reflns_av_unetI/netI 0.0506 _diffrn_reflns_Laue_measured_fraction_full 0.559 _diffrn_reflns_Laue_measured_fraction_max 0.396 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1747 _diffrn_reflns_point_group_measured_fraction_full 0.559 _diffrn_reflns_point_group_measured_fraction_max 0.396 _diffrn_reflns_theta_full 16.950 _diffrn_reflns_theta_max 22.607 _diffrn_reflns_theta_min 1.883 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 0.049 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.72877 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.' _exptl_crystal_density_diffrn 1.544 _exptl_crystal_description ; ; _exptl_crystal_F_000 240 _refine_diff_density_max 0.410 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.073 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 164 _refine_ls_number_reflns 1747 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.1498 _refine_ls_R_factor_gt 0.0799 _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^)+(0.1346P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2021 _refine_ls_wR_factor_ref 0.2387 _reflns_Friedel_coverage 0.000 _reflns_number_gt 912 _reflns_number_total 1747 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file xk5054sup1.cif _cod_data_source_block 15kbar _cod_database_code 2108397 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C17 H10 O1' _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. ; _diffrn_oxdiff_twin_integration_method simultaneous _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.731(4) 0.269(4) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3.a Aromatic/amide H refined with riding coordinates: C13(H13), C4(H4), C11(H11), C14(H14), C8(H8), C7(H7), C3(H3), C10(H10), C17(H17), C6(H6) ; _shelx_res_file ; TITL 3d_twin1_hklf4_a.res in P-1 3d_twin1_hklf4.res created by SHELXL-2016/6 at 18:18:39 on 25-Jun-2018 REM Old TITL 3d_twin1_hklf4 in P-1 REM SHELXT solution in P-1 REM R1 0.430, Rweak 0.015, Alpha 0.134, Orientation as input REM Formula found by SHELXT: C17 O CELL 0.4859 6.6139 8.1151 10.2717 109.439 99.563 100.637 ZERR 2 0.0017 0.0016 0.0022 0.019 0.019 0.019 LATT 1 SFAC C H O DISP C 0.001 0.001 6.068 DISP H -0 0 0.607 DISP O 0.004 0.003 13.336 UNIT 34 20 2 L.S. 5 PLAN 20 BOND $H list 4 fmap 2 acta OMIT -4 12 -7 OMIT 0 5 -3 OMIT -6 4 9 OMIT -5 -1 13 REM REM REM WGHT 0.134600 BASF 0.26940 FVAR 16.41961 O1 3 0.408873 1.016723 0.807255 11.00000 0.07716 0.02308 = 0.03847 0.00141 0.02618 0.00246 C2 1 0.290598 0.658130 0.554375 11.00000 0.02376 0.02284 = 0.02087 0.00440 0.00736 0.00438 C15 1 0.240958 0.474113 0.456801 11.00000 0.02582 0.01808 = 0.02437 0.00478 0.01152 0.00490 C1 1 0.295596 0.690211 0.699388 11.00000 0.02504 0.02396 = 0.02091 0.00674 0.00669 0.00628 C13 1 0.205246 0.367188 0.649435 11.00000 0.03125 0.03127 = 0.02346 0.01552 0.00807 0.00674 AFIX 43 H13 2 0.178572 0.273466 0.682316 11.00000 -1.20000 AFIX 0 C4 1 0.321555 0.759397 0.357782 11.00000 0.03745 0.01965 = 0.03051 0.01272 0.01229 0.00672 AFIX 43 H4 2 0.347449 0.853373 0.325101 11.00000 -1.20000 AFIX 0 C11 1 0.152067 0.146191 0.404583 11.00000 0.03278 0.02012 = 0.03257 0.01196 0.01064 0.00500 AFIX 43 H11 2 0.122498 0.050892 0.435456 11.00000 -1.20000 AFIX 0 C12 1 0.199510 0.329037 0.505174 11.00000 0.02695 0.02074 = 0.02243 0.00904 0.00763 0.00448 C14 1 0.250847 0.545191 0.742736 11.00000 0.04131 0.02987 = 0.02515 0.00738 0.01482 0.01003 AFIX 43 H14 2 0.251578 0.568626 0.837839 11.00000 -1.20000 AFIX 0 C8 1 0.195775 0.217984 0.070804 11.00000 0.04178 0.02495 = 0.02513 0.00477 0.00905 0.00639 AFIX 43 H8 2 0.169235 0.099237 0.007483 11.00000 -1.20000 AFIX 0 C16 1 0.236724 0.434737 0.309757 11.00000 0.02739 0.02013 = 0.01815 0.00728 0.00624 0.00843 C9 1 0.192006 0.251537 0.212651 11.00000 0.02746 0.02499 = 0.02202 0.00572 0.00420 0.00610 C7 1 0.238098 0.357442 0.022473 11.00000 0.05994 0.03543 = 0.01866 0.00942 0.01094 0.00947 AFIX 43 H7 2 0.241035 0.331644 -0.072348 11.00000 -1.20000 AFIX 0 C3 1 0.326532 0.798238 0.497958 11.00000 0.03233 0.01639 = 0.02431 0.00857 0.00616 0.00431 AFIX 43 H3 2 0.353838 0.918322 0.558785 11.00000 -1.20000 AFIX 0 C10 1 0.149662 0.110258 0.265775 11.00000 0.03749 0.01500 = 0.03106 0.00467 0.00793 0.00781 AFIX 43 H10 2 0.119694 -0.009394 0.203462 11.00000 -1.20000 AFIX 0 C17 1 0.353030 0.868890 0.815353 11.00000 0.04923 0.02857 = 0.03215 0.00344 0.02099 0.00709 AFIX 43 H17 2 0.346087 0.869549 0.905209 11.00000 -1.20000 AFIX 0 C5 1 0.277148 0.576358 0.259630 11.00000 0.02598 0.02310 = 0.01874 0.00922 0.00385 0.00406 C6 1 0.276354 0.536197 0.114661 11.00000 0.05057 0.03138 = 0.02504 0.01421 0.01104 0.00994 AFIX 43 H6 2 0.301396 0.629232 0.080899 11.00000 -1.20000 AFIX 0 HKLF 5 REM 3d_twin1_hklf4_a.res in P-1 REM R1 = 0.0799 for 912 Fo > 4sig(Fo) and 0.1498 for all 1747 data REM 164 parameters refined using 0 restraints END WGHT 0.1346 0.0000 REM Highest difference peak 0.410, deepest hole -0.314, 1-sigma level 0.073 Q1 1 0.2370 0.4413 0.3791 11.00000 0.05 0.41 Q2 1 0.2937 0.6705 0.6244 11.00000 0.05 0.32 Q3 1 0.1978 0.2236 0.1437 11.00000 0.05 0.29 Q4 1 0.2025 0.3492 0.5809 11.00000 0.05 0.28 Q5 1 0.1928 0.3557 0.2657 11.00000 0.05 0.27 Q6 1 0.1556 0.7836 0.8880 11.00000 0.05 0.27 Q7 1 0.2932 0.5505 0.1968 11.00000 0.05 0.27 Q8 1 0.2775 0.5426 0.4899 11.00000 0.05 0.26 Q9 1 0.3456 0.7453 0.4384 11.00000 0.05 0.25 Q10 1 0.0508 0.0182 -0.1177 11.00000 0.05 0.25 Q11 1 0.5867 0.9016 0.9210 11.00000 0.05 0.25 Q12 1 0.0369 0.2941 0.1411 11.00000 0.05 0.24 Q13 1 -0.0107 0.2607 0.0689 11.00000 0.05 0.24 Q14 1 0.4503 0.7372 0.4195 11.00000 0.05 0.24 Q15 1 0.3240 0.4172 0.3427 11.00000 0.05 0.24 Q16 1 0.0054 0.1824 0.3559 11.00000 0.05 0.24 Q17 1 0.4223 0.7876 0.7755 11.00000 0.05 0.24 Q18 1 0.0749 0.3981 0.5528 11.00000 0.05 0.24 Q19 1 0.3194 0.7925 0.4369 11.00000 0.05 0.23 Q20 1 0.1469 0.2346 0.4648 11.00000 0.05 0.23 ; _shelx_res_checksum 76801 _shelx_hkl_file ; 0 0 -2 52161.9 217.984 1 0 0 -3 12287.1 260.118 1 0 -1 0 255616. 346.212 1 0 -1 -1 43209.6 120.974 1 0 1 2 67268.1 212.076 1 0 1 3 45657.8 203.086 1 0 -1 -4 12.7460 211.581 1 0 -1 -5 671.945 198.428 1 0 -1 -6 2947.46 326.358 1 0 -1 -7 24664.6 642.531 1 0 2 0 1659.48 94.4641 1 0 -2 -1 1681.87 95.3901 1 0 2 2 137273. 353.232 1 0 -2 -3 30548.5 256.077 1 0 -2 -4 3012.67 209.479 1 0 2 5 7493.85 212.628 1 0 2 6 19188.2 300.890 1 0 -2 -8-55.7042 533.651 1 0 3 0 388.985 168.255 1 0 -3 -1 868.486 178.789 1 0 3 2 74735.8 261.067 1 0 -3 -3 507.908 164.719 1 0 -3 -4 4091.26 177.675 1 0 3 5 4414.09 218.906 1 0 3 6 32092.1 306.254 1 0 3 7 2959.01 271.124 1 0 -3 -8 9577.92 596.955 1 0 -4 0 80.4571 193.396 1 0 -4 -1 7571.84 217.385 1 0 -4 -2 1956.19 156.356 1 0 -4 -3 13129.4 256.465 1 0 4 4 2293.49 185.437 1 0 4 5 1893.05 521.947 1 0 -4 -6 2361.65 375.883 1 0 -4 -7 3604.52 421.877 1 -4 2 -2 3369.31 263.605 -2 0 -5 0 3369.31 263.605 1 0 5 1 14083.2 291.295 1 0 5 2 230.004 320.673 1 0 5 3 4753.28 361.677 1 0 -5 -4 7613.40 380.494 1 0 -5 -5 243.754 379.992 1 0 -5 -6 2160.64 455.743 1 0 -5 -7 8648.49 841.051 1 0 -6 0 5565.10 331.473 1 0 6 1 15289.2 398.804 1 0 -6 -2 1958.92 381.024 1 0 -6 -3 44270.2 555.487 1 0 6 4 1670.29 498.469 1 0 6 5 987.658 728.449 1 0 6 6 2881.15 460.708 1 0 6 7 2930.46 617.922 1 0 -7 0 648.351 494.879 1 0 7 1 1778.60 493.773 1 0 -7 -3 2756.08 459.605 1 0 -7 -4 2912.68 476.933 1 0 -7 -5 864.926 475.840 1 0 -7 -6 1023.78 508.122 1 0 -8 -1 8780.29 473.776 1 0 -8 -2 409.497 531.376 1 0 8 4 7369.12 505.145 1 0 -8 -5 64579.0 710.273 1 0 8 6 520.236 534.922 1 0 -9 -2 914.122 510.141 1 0 -9 -3-96.9530 512.995 1 0 -9 -4 21614.3 594.355 1 0 -9 -5 21253.9 613.000 1 0 9 6 1800.92 1461.62 1 0 -10 -3 924.214 1161.00 1 -1 9 5 863.116 1444.89 1 1 -9 -4 30152.3 1287.92 1 -1 8 5 2727.07 553.023 1 1 -8 -4-563.062 487.289 1 1 -8 -3 1073.36 942.985 1 1 -7 -5 1342.89 468.470 1 1 -7 -4 173.959 914.871 1 1 -7 -2 728.812 763.428 1 -1 6 5 781.602 415.382 1 -1 6 4 5773.01 412.360 1 1 -6 -3 32720.1 478.977 1 1 -6 -2 3605.98 347.571 1 -1 5 6 415.556 371.144 1 1 -5 -5 1576.30 370.789 1 1 -5 -4 3813.21 253.502 1 1 -5 -3 2723.24 284.251 1 1 -5 -2 3640.50 289.221 1 1 -4 -8 715.071 337.674 1 -1 4 7-40.7349 304.288 1 1 -4 -6 309.810 217.046 1 -1 4 5 4320.22 205.779 1 1 -4 -4 8680.48 215.563 1 1 -4 -3 3118.24 179.865 1 1 -4 -2 3737.87 214.126 1 1 -4 -1 71901.5 695.542 1 1 -3 -11 2475.95 726.511 1 -1 3 10 423.308 416.683 1 1 -3 -8 5513.73 380.843 1 1 -3 -7 250.610 326.304 1 -1 3 6 138457. 454.141 1 1 -3 -5 26187.6 233.218 1 -1 3 4 361.311 149.151 1 1 -3 -3 8580.43 209.319 1 1 -3 -2 214857. 1270.02 1 1 -2 -10 2298.80 597.720 1 1 -2 -9 99.5851 486.747 1 -1 2 8 3633.27 346.810 1 1 -2 -7 58682.1 519.081 1 -1 2 6 285221. 568.932 1 1 -2 -5 13549.7 285.256 1 1 -2 -4 1600.50 130.643 1 -1 2 2 22592.2 154.247 1 -1 1 9-107.664 342.841 1 1 -1 -8 5265.32 339.896 1 1 -1 -7 2429.17 295.153 1 -1 1 5-38.2059 158.911 1 1 -1 -4 7217.70 162.563 1 1 -1 -3 39230.2 242.976 1 -1 1 2 3741.38 66.0683 1 -1 1 1 164.173 69.6783 1 1 0 -8 4052.23 470.420 1 1 0 -7 5365.23 281.088 1 -1 0 6 10619.5 268.645 1 1 0 -5 18292.5 317.809 1 1 0 -3 187734. 504.710 1 1 0 -2 23226.1 159.195 1 -1 0 1 37636.0 166.978 1 1 1 -6-47.7636 251.313 1 1 1 -5 21640.4 264.776 1 -1 -1 4 1196.09 174.557 1 1 1 -3 646.877 98.7096 1 1 1 -2 185421. 234.674 1 1 1 -1 71497.0 227.772 1 1 1 0 44906.6 242.107 1 -1 -1 -1 70613.2 336.357 1 -1 -1 -2 44346.0 401.512 1 1 2 -2 1890.90 79.1071 1 1 2 -1 20151.0 183.274 1 1 2 0 16566.6 198.146 1 -1 -2 -1 47148.1 256.618 1 1 2 2 296443. 613.461 1 1 2 3 261.863 187.710 1 1 2 4 3874.59 245.607 1 -1 -2 -5 9623.46 335.565 1 -1 -3 2 40519.9 344.906 1 -1 -3 0 14144.6 241.880 1 1 3 1 217922. 315.009 1 -1 -3 -2 35411.1 194.284 1 -4 3 1 1922.91 273.766 -2 -1 -3 -3 1922.91 273.766 1 -1 -3 -4 205.083 253.827 1 -1 -3 -5 288.688 299.617 1 -1 -3 -7 519.938 900.763 1 -1 -3 -8 3525.47 998.867 1 -1 -4 2 17739.7 269.025 1 -1 -4 1 3859.28 231.572 1 -1 -4 0 46885.6 288.337 1 -1 -4 -1 1999.75 153.194 1 -1 -4 -2-44.3947 281.689 1 1 4 3-79.6167 410.437 1 -1 -4 -4 343.947 351.839 1 1 4 5 2317.96 387.407 1 -1 -4 -6 2937.83 436.133 1 1 4 7-863.434 982.646 1 1 4 8 4232.94 655.114 1 -1 -5 2 8370.78 289.171 1 -1 -5 1 31517.4 391.014 1 1 5 0-15.8562 300.474 1 -1 -5 -1 9569.80 372.820 1 1 5 2 431.643 347.819 1 -1 -5 -3 23367.9 441.256 1 -1 -5 -4 12632.0 441.897 1 -1 -5 -6 1223.01 464.864 1 1 5 7 2349.34 491.986 1 1 5 8 19773.2 641.634 1 1 6 -2 75039.2 555.960 1 1 6 -1 187420. 820.514 1 -1 -6 0 10488.0 402.907 1 -1 -6 -1 2985.30 403.984 1 -1 -6 -2 1949.43 405.004 1 -1 -6 -4 1497.79 444.324 1 -1 -6 -5 59.7163 474.484 1 -1 -6 -6 887.671 489.492 1 -1 -6 -7-299.921 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4 9 299.210 376.363 1 2 -4 -7 12083.9 372.130 1 -2 4 6 7756.95 330.008 1 -2 4 5 918.734 199.256 1 2 -4 -4 709.493 204.403 1 -2 4 3 1063.89 213.779 1 2 -3 -13 577.454 711.330 1 2 -3 -12 1263.39 487.115 1 2 -3 -11 6258.11 483.593 1 2 -3 -10 231.770 416.349 1 2 -3 -9 396.794 344.985 1 -2 3 8 1309.60 324.678 1 2 -3 -7 47942.0 467.326 1 2 -3 -6 36868.7 408.863 1 2 -3 -5 370.143 167.473 1 -2 3 4 6673.19 277.223 1 2 -3 -3 30682.3 357.336 1 2 -2 -11 5216.05 464.204 1 2 -2 -10 549.064 393.566 1 2 -2 -8 12721.7 397.895 1 -2 2 7 42786.4 484.847 1 2 -2 -6 25488.3 387.635 1 2 -2 -5 307.207 132.052 1 -2 2 4 10021.6 165.441 1 -2 2 3 8994.86 174.765 1 3 -9 0 10058.7 838.756 -2 -2 1 11 10058.7 838.756 1 -2 1 10 529.961 378.998 1 2 -1 -9 10485.8 394.201 1 2 -1 -8 5230.93 403.864 1 2 -7 1 14612.1 1150.26 -2 -2 1 8 14612.1 1150.26 1 2 -1 -7 2748.77 305.522 1 -2 1 6 9556.25 205.739 1 2 -1 -5 623.826 106.358 1 2 -1 -4 323.368 117.661 1 2 -1 -3 4523.28 159.817 1 -2 1 2 12445.5 262.888 1 2 0 -10-359.153 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-1-27.8586 364.342 2 -3 -2 0 215.050 163.408 2 3 3 -3 69083.4 726.253 2 3 3 -2 146.433 486.672 2 -3 -3 1 151.893 176.965 2 3 3 0 2469.32 719.364 2 3 4 -5 2203.01 1171.48 2 -3 -4 4 6589.51 368.705 2 -3 -4 3 2138.90 115.810 2 3 4 -2 200.908 175.509 2 3 4 -1 1585.11 213.067 2 3 4 0 108.951 827.311 2 3 5 -6 403.505 1294.36 2 -3 -5 5 1647.13 411.468 2 -3 -5 4 1219.43 381.453 2 3 5 -3 557.727 416.808 2 3 5 -2 1926.01 503.770 2 3 5 -1 43961.4 1078.37 2 3 6 -6 7156.66 1404.53 2 -3 -6 5 332.604 418.628 2 3 6 -4 2525.30 461.429 2 -3 -6 3 463.198 495.794 2 3 6 -2 14998.9 652.297 2 3 6 -1 8728.69 960.092 2 3 7 -7 3247.38 1596.03 2 -3 -7 6 684.939 496.459 2 -3 -7 5 638.592 485.889 2 -3 -7 4 1420.88 538.918 2 3 7 -3 930.175 594.804 2 3 7 -2 510.171 684.766 2 3 8 -8 3039.77 1853.18 2 3 8 -7 47.2065 1108.00 2 -3 -8 6 226.856 668.221 2 3 8 -5-474.027 835.750 2 3 8 -4-1166.56 856.769 2 -3 -8 3-640.616 809.776 2 3 8 -2 3130.24 1057.48 2 -4 12 -2 2069.81 1395.53 2 -4 12 -3 1508.76 778.627 2 -4 12 -4 453.970 745.525 2 4 -12 5 772.184 684.051 2 -4 12 -6-209.863 1335.91 2 -4 12 -7 10196.3 1379.81 2 -4 11 -1 1038.43 860.689 2 -4 11 -2 1397.03 780.610 2 -4 11 -3-294.480 772.275 2 4 -11 4 2721.92 738.966 2 4 -11 5 997.035 737.928 2 4 -11 6-722.090 641.780 2 -4 11 -7 261.988 2246.08 2 -4 10 -1 890.571 803.350 2 -4 10 -2 267.279 703.837 2 4 -10 3 58.2484 662.024 2 4 -10 4 588.187 644.139 2 4 -10 5 550.932 605.272 2 4 -10 6-533.948 594.984 2 -4 9 0 931.920 774.589 2 -4 9 -1 657.881 741.332 2 4 -9 2 555.821 659.979 2 4 -9 3 1065.83 627.309 2 4 -9 4 1013.52 563.006 2 4 -9 5 149.469 558.037 2 -4 9 -6 1897.98 1960.17 2 -4 8 1 154.128 1017.48 2 -4 8 -2 27989.6 1139.34 2 -4 8 -3 3051.48 1012.51 2 -4 8 -5-100.064 579.265 2 -4 7 1 382.439 950.717 2 -4 7 0 1927.00 677.049 2 -4 7 -1 7336.85 617.702 2 -4 7 -2 26499.0 597.541 2 -4 7 -3 156.944 445.941 2 4 -7 4 32.7488 532.308 2 -4 7 -5-380.483 1444.42 2 -4 6 1-214.419 261.071 2 4 -6 0-292.683 154.156 2 4 -6 1 241.560 129.965 2 4 -6 2-83.9280 125.922 2 4 -6 3 2035.43 164.321 2 -4 6 -4 4.28546 261.824 2 -4 5 1 470.031 152.353 2 4 -5 0 99.6660 128.293 2 4 -5 1 977.533 120.448 2 4 -5 2 145.090 128.361 2 4 -5 3 4389.61 166.119 2 -4 4 2 3510.23 225.927 2 -4 4 1 1853.63 140.655 2 -4 4 0 1375.82 116.943 2 -4 4 -1 282.529 115.091 2 4 -4 2 1195.25 134.196 2 4 -4 3 1561.29 168.805 2 -4 3 2 11251.1 193.508 2 4 -3 -1 371.956 574.260 2 4 -3 0 1024.52 114.247 2 -4 3 -1 8615.76 134.906 2 4 -3 2 1574.68 131.787 2 -4 2 3 215.033 142.564 2 -4 2 2 3058.33 140.648 2 -4 2 1 3803.45 111.645 2 -4 2 0 14887.4 150.751 2 4 -2 1 59320.8 277.063 2 -4 1 3 61.2585 131.775 2 -4 1 2 3422.96 149.283 2 -4 1 1 15962.3 178.681 2 -4 1 0 334408. 539.407 2 4 -1 1 19552.1 195.091 2 -4 0 4 6177.78 292.382 2 -4 0 3 3334.05 151.088 2 4 0 -2 246.739 102.723 2 4 0 -1 1816.37 120.296 2 4 0 0 11066.8 162.971 2 4 0 1 430.313 122.709 2 -4 -1 4 647.257 143.017 2 4 1 -3 258.476 122.639 2 -4 -1 2 2522.24 115.419 2 -4 -1 1 6179.11 135.198 2 4 1 0 645.551 121.696 2 -4 -1 -1 20.5949 233.986 2 -4 -2 5-139.247 244.637 2 -4 -2 4-51.5368 142.562 2 4 2 -3 2018.37 122.221 2 -4 -2 2 9959.34 156.108 2 4 2 -1 125.453 121.439 2 -4 -2 0 375.329 230.173 2 -4 -3 5 170.050 242.412 2 -4 -3 4 221.851 142.647 2 4 3 -3 2020.63 125.911 2 4 3 -2-45.6542 124.243 2 4 3 -1-37.3972 131.133 2 -4 -3 0 452.447 239.591 2 -5 12 -2 966.032 1429.32 2 -5 12 -3 3911.97 1427.73 2 -5 12 -4-581.089 824.462 2 5 -12 5-9.95815 1407.28 2 -5 12 -6 122.631 1431.64 2 -5 11 -1 1098.81 819.428 2 -5 11 -2 446.803 764.591 2 -5 11 -3-717.751 708.980 2 5 -11 4 272.380 674.502 2 -5 11 -6 2558.32 1038.42 2 -5 10 -1 1726.96 764.529 2 -5 10 -2 431.857 716.490 2 5 -10 3 1212.76 715.012 2 5 -10 4 76.8249 632.907 2 5 -10 5-122.695 642.561 2 -5 10 -6 587.486 1252.12 2 -5 9 1 3434.62 1149.34 2 -5 9 0-407.803 799.787 2 -5 9 -1 2170.55 706.953 2 5 -9 2-251.201 634.991 2 5 -9 3 703.856 620.402 2 5 -9 4 29.9098 585.627 2 -5 9 -5-95.5136 897.318 2 -5 8 1 1572.70 1106.73 2 5 -8 2 17339.0 1367.15 2 -5 7 1-402.881 905.608 2 -5 7 0 1066.05 640.852 2 5 -7 1 7976.37 579.142 2 5 -7 2 578.565 500.924 2 5 -7 3-352.798 810.720 2 -5 6 2 340.083 328.522 2 -5 6 1-193.489 175.588 2 5 -6 0 1780.26 168.218 2 5 -6 1 378.858 146.734 2 5 -6 2 83.9847 171.359 2 5 -6 3 206.632 191.853 2 -5 6 -4 2335.34 352.515 2 -5 5 1 8379.94 190.883 2 5 -5 0 618.672 377.178 2 -5 5 -1 339.200 144.755 2 5 -5 2 351.629 164.947 2 5 -5 3 12275.9 280.883 2 -5 4 3 32.2094 319.083 2 -5 4 2 10589.9 224.595 2 -5 4 1 21119.9 220.260 2 5 -4 0 1.66366 194.760 2 5 -4 1 18.8018 148.528 2 5 -4 2 497.979 160.978 2 5 -4 3 6392.68 200.100 2 -5 3 3 667.052 182.498 2 -5 3 2 217.370 164.804 2 5 -3 -1 481.429 159.983 2 5 -3 0 85.0801 148.087 2 5 -3 1-160.472 146.646 2 5 -3 2 2109.12 167.678 2 -5 2 3 1438.76 179.057 2 -5 2 2 350.364 166.395 2 5 -2 -1 1143.06 139.902 2 -5 2 0 256.163 146.460 2 5 -2 1 3247.75 163.958 2 5 -2 2 1171.01 162.596 2 -5 1 4 462.806 177.274 2 -5 1 3 2972.75 181.471 2 5 -1 -2 773.773 134.616 2 -5 1 1 238.948 143.904 2 5 -1 0 1168.45 152.448 2 5 -1 1 10464.5 197.872 2 -5 0 4 176.549 169.416 2 -5 0 3 96.9970 156.489 2 5 0 -2 2486.53 148.076 2 -5 0 1 251.338 142.185 2 5 0 0 409.711 146.253 2 -5 0 -1 2194.86 164.454 2 -5 -1 5-68.0558 289.309 2 -5 -1 4 86.5149 165.305 2 5 1 -3 2914.67 151.794 2 5 1 -2 168.600 128.882 2 5 1 -1-132.026 143.168 2 5 1 0 320.407 154.157 2 -5 -1 -1 3205.82 304.698 2 5 2 -5 92.5206 240.298 2 -5 -2 4 132.136 148.068 2 -5 -2 3 24681.2 221.182 2 -5 -2 2 3497.65 159.515 2 5 2 -1 588.003 157.173 2 -5 -2 0 412.892 291.722 2 -5 -3 6 376.160 303.749 2 -5 -3 5 487.312 180.252 2 -5 -3 4 4846.39 170.184 2 -5 -3 3 4119.14 151.434 2 5 3 -2 1010.22 159.066 2 5 3 -1 1160.11 168.608 2 -6 7 -1 651.292 238.995 2 -6 7 -4 485.066 400.059 2 6 -6 -1 124.227 258.353 2 6 -6 0 209.213 189.414 2 -6 6 -1 482.111 186.792 2 6 -6 2 1029.67 238.276 2 -6 6 -4 302.522 376.732 2 -6 5 2 392.310 334.924 2 6 -5 -1 1234.76 186.350 2 6 -5 0 392.716 168.751 2 6 -5 1 109.107 162.100 2 -6 5 -2 1293.31 238.372 2 -6 4 3 1238.64 339.490 2 -6 4 2 3224.72 193.608 2 -6 4 1 148.582 173.475 2 -6 4 0 490.511 177.864 2 6 -4 1 1098.74 185.591 2 6 -4 2 353.225 196.984 2 -6 3 3 203.968 198.040 2 6 -3 -2-101.087 168.678 2 6 -3 -1-1.50087 161.911 2 6 -3 0 1164.34 170.860 2 6 -3 1 1846.29 188.110 2 -6 3 -2 173.901 178.262 2 -6 2 4 1211.67 209.810 2 -6 2 3 747.962 201.404 2 6 -2 -2 268.656 166.150 2 6 -2 -1 130.897 153.335 2 6 -2 0 60982.3 361.903 2 6 -2 1 32996.7 306.668 2 6 -2 2 1646.31 236.399 2 6 -1 -3 1234.89 174.504 2 6 -1 -2-135.844 158.161 2 -6 1 1 8362.74 247.472 2 6 -1 0 40067.1 319.189 2 -6 0 5 2941.45 221.171 2 -6 0 4 337.718 215.503 2 6 0 -3 102.008 167.247 2 -6 0 2 324.299 153.797 2 6 0 -1 2068.93 175.517 2 6 0 0 591.479 180.950 2 6 0 1 20.6386 224.893 2 -6 -1 5 165.958 201.974 2 6 1 -4 158.137 170.489 2 -6 -1 3 50.4176 160.334 2 6 1 -2 671.222 148.582 2 6 1 -1 188.510 174.038 2 6 1 0 281.020 210.904 2 -6 -2 6 188.059 327.066 2 6 2 -5 13.5842 176.461 2 6 2 -4 443.364 181.908 2 -6 -2 3 3608.69 280.265 2 6 2 -2 1711.39 186.075 2 6 2 -1 191.034 181.296 2 -6 -2 0-124.031 355.406 2 -6 -3 6 871.415 320.654 2 6 3 -5 655.793 179.723 2 6 3 -4 277.408 167.571 2 6 3 -3-55.2022 160.937 2 6 3 -2 542.340 191.046 2 -6 -3 1 439.378 364.588 2 -6 -3 0-150.777 370.800 2 -7 7 2-160.761 314.719 2 7 -7 -1 111.388 218.398 2 7 -7 0 250.168 207.144 2 -7 7 -1 183.814 208.657 2 -7 7 -2 225.039 208.164 2 7 -7 3-33.7415 239.778 2 -7 7 -4 1366.41 438.337 2 -7 6 3 432.640 413.571 2 7 -6 -2-197.583 219.237 2 7 -6 -1 200.706 211.730 2 7 -6 0 137.472 197.566 2 7 -6 1 54.8752 198.077 2 7 -6 2 288.203 230.406 2 -7 6 -3 1222.67 235.731 2 7 -5 -2 1176.40 217.402 2 -7 5 1 8505.75 235.451 2 7 -5 0 742.874 188.503 2 7 -5 1 29.9030 186.730 2 7 -5 2 381.044 271.345 2 7 -5 3 4371.10 262.126 2 7 -4 -3 387.734 206.744 2 7 -4 -2 1452.75 322.638 2 7 -4 -1 1307.95 194.913 2 -7 4 0 276.651 186.275 2 7 -4 1-247.786 210.625 2 -7 4 -2 306.004 217.184 2 -7 3 4 410.339 233.403 2 -7 3 3 138.555 197.457 2 7 -3 -2-28.6299 193.075 2 -7 3 1 422.943 181.509 2 7 -3 0 75.3550 202.185 2 7 -3 1 259.277 209.836 2 7 -3 2 402.099 217.930 2 -7 2 4 122.852 225.167 2 7 -2 -3 2.92202 192.459 2 7 -2 -2 126.704 183.894 2 7 -2 -1 76.3629 170.885 2 7 -2 1 3005.01 222.131 2 7 -2 2-131.373 210.709 2 -7 1 5 494.456 233.386 2 7 -1 -3 107.035 190.417 2 7 -1 -2 730.145 179.650 2 7 -1 -1 213.339 171.027 2 7 -1 0 302.257 203.036 2 7 -1 1 235.553 212.587 2 -7 0 5-492.703 224.759 2 7 0 -4 236.276 197.446 2 7 0 -3-44.9501 180.687 2 7 0 -2-32.7762 207.547 2 7 0 -1 5.10501 200.981 2 7 0 0 186.852 204.287 2 -7 0 -1 48.8965 409.753 2 -7 -1 6 1080.76 377.408 2 -7 -1 5 191.017 203.563 2 7 1 -4-3.51292 233.648 2 -7 -1 3 4310.13 315.520 2 7 1 -2 1560.87 220.869 2 7 1 -1 276.403 209.667 2 7 1 0-57.8852 212.417 2 -7 -2 6 279.232 299.419 2 7 2 -5-162.989 202.924 2 -7 -2 4 1073.89 313.313 2 7 2 -2 215.774 216.098 2 -7 -2 1 112.624 229.251 2 -7 -2 0 901.288 433.655 2 8 -7 -2 256.818 254.356 2 8 -7 -1 166.551 236.721 2 8 -7 0-8.48166 224.252 2 8 -7 1 35.4383 228.449 2 8 -7 2 236.595 232.115 2 8 -7 3-150.066 316.050 2 8 -6 -3-25.5465 302.346 2 8 -6 -2-18.8735 243.205 2 8 -6 -1 270.522 224.549 2 -8 6 0 103.212 216.688 2 8 -6 1 31.4582 220.772 2 8 -6 2 89.4724 234.583 2 -8 6 -3-77.4166 254.652 2 8 -5 -3-147.619 235.321 2 8 -5 -2 343.106 227.721 2 8 -5 -1 465.706 208.975 2 8 -5 0 515.805 216.546 2 -8 5 -1 486.197 457.546 2 -8 5 -2 164.304 245.789 2 -8 5 -3 1501.43 477.846 2 8 -4 -4-166.071 234.671 2 8 -4 -3-60.5135 230.396 2 8 -4 -2 443.282 222.482 2 8 -4 -1 230.529 203.610 2 8 -4 0 261.473 209.394 2 -8 4 -1 684.376 245.607 2 8 -4 2 246.236 246.383 2 8 -3 -4 22.8246 227.902 2 8 -3 -3 121.149 226.629 2 8 -3 -2 356.180 209.098 2 -8 3 1-4.05978 198.265 2 8 -3 0 2843.57 219.103 2 8 -3 1 9324.89 280.719 2 8 -3 2 55.6188 240.997 2 8 -2 -5 222.533 229.991 2 -8 2 4 4742.68 291.441 2 8 -2 -3 262.304 215.488 2 8 -2 -2 253.861 199.658 2 -8 2 1 1970.05 207.438 2 8 -2 0 23660.7 335.052 2 8 -2 1 5253.12 261.422 2 8 -1 -5 3171.85 242.162 2 8 -1 -4 1319.82 224.024 2 8 -1 -3 278.331 207.490 2 -8 1 2 33.7550 195.092 2 8 -1 -1-17.9982 201.270 2 8 -1 0 1417.71 240.916 2 8 -1 1-76.0291 234.968 2 8 0 -6 76.5766 314.714 2 8 0 -5-330.040 225.716 2 8 0 -4 11.9091 216.549 2 8 0 -3 311.675 202.748 2 8 0 -2 256.286 204.493 2 -8 0 1 825.449 233.783 2 8 0 0 229.221 237.667 2 -8 -1 6-275.834 229.792 2 8 1 -5 157.434 230.954 2 8 1 -4 88.2768 225.424 2 8 1 -3 983.442 222.311 2 8 1 -2 988.038 213.888 2 8 1 -1 305.574 240.458 2 -8 -1 0 975.217 466.476 2 8 2 -6-162.927 234.887 2 8 2 -5 60.2087 220.062 2 -8 -2 4 38.6237 207.526 2 8 2 -3 113.764 213.694 2 8 2 -2 390.837 218.132 2 8 2 -1 1302.42 290.752 2 9 -7 -3 1692.03 381.336 2 9 -7 -2-402.571 256.321 2 9 -7 -1 30.5291 245.763 2 9 -7 0 165.611 346.895 2 -9 7 -1 508.418 253.061 2 9 -7 2 236.050 253.557 2 -9 7 -3-111.571 373.130 2 9 -6 -3 184.503 261.937 2 9 -6 -2 336.479 254.729 2 -9 6 1 1176.12 243.949 2 9 -6 0 333.415 245.224 2 9 -6 1 669.218 245.140 2 9 -6 2 38.7792 248.903 2 -9 6 -3 1166.30 525.982 2 9 -5 -4 312.908 358.955 2 9 -5 -3 91.3146 253.627 2 9 -5 -2 192.641 248.984 2 9 -5 -1 3152.12 267.145 2 9 -5 0-348.513 247.260 2 9 -5 1 297.752 242.660 2 9 -5 2 65.8885 273.748 2 9 -4 -4-87.9333 264.992 2 9 -4 -3-41.2026 245.594 2 9 -4 -2 231.448 230.912 2 9 -4 -1 14.4923 231.649 2 9 -4 0 46.8038 231.159 2 9 -4 1 88.1905 271.989 2 -9 4 -2-72.2802 339.595 2 9 -3 -5-20.8689 319.679 2 -9 3 4 177.747 289.534 2 9 -3 -3 165.398 238.059 2 9 -3 -2 44.0382 223.372 2 9 -3 -1-31.0516 228.627 2 9 -3 0 184.730 233.157 2 9 -3 1 560.776 319.411 2 9 -2 -5 379.139 257.012 2 9 -2 -4-108.063 245.443 2 9 -2 -3 75.7890 223.679 2 9 -2 -2 425.613 224.692 2 9 -2 -1 137.100 230.089 2 9 -2 0 62.8021 231.107 2 9 -2 1 695.069 272.539 2 9 -1 -5 6.04900 253.962 2 9 -1 -4 20.0707 235.246 2 9 -1 -3 232.161 223.344 2 9 -1 -2-14.0693 227.911 2 9 -1 -1 238.175 232.675 2 9 -1 0 182.454 261.125 2 9 0 -6 280.654 532.184 2 9 0 -5-25.3036 247.823 2 9 0 -4 120.297 227.700 2 9 0 -3 382.682 229.144 2 9 0 -2 409.342 232.826 2 9 0 -1 352.890 321.342 2 -9 0 0-558.663 507.895 2 9 1 -6 83.5079 256.769 2 9 1 -5 49.9981 241.450 2 -9 -1 4-41.2825 232.983 2 9 1 -3 3154.17 255.215 2 9 1 -2 982.973 244.047 2 9 1 -1 78.5614 238.653 2 -9 -2 6 93.8821 456.922 2 -9 -2 5 198.682 489.968 2 10 -2 -3 114.732 316.188 2 10 -1 -4 121.456 317.348 2 10 -1 -3 20.7060 282.603 2 10 -1 -2 784.398 346.050 2 10 0 -5 236.903 327.046 2 10 0 -4-18.9996 319.187 2 10 0 -3-366.893 486.327 2 10 0 -2 569.962 339.731 2 -10 -1 6 302.392 448.982 2 -10 -1 5-257.722 321.117 2 10 1 -4 4.55496 257.732 2 10 1 -3 530.516 305.846 2 ; _shelx_hkl_checksum 44492 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn O1 O 0.4089(5) 1.0167(3) 0.8073(3) 0.0489(13) Uani 1 1 d . C2 C 0.2906(6) 0.6581(4) 0.5544(4) 0.0235(13) Uani 1 1 d . C15 C 0.2410(5) 0.4741(4) 0.4568(4) 0.0230(14) Uani 1 1 d . C1 C 0.2956(6) 0.6902(4) 0.6994(4) 0.0236(13) Uani 1 1 d . C13 C 0.2052(6) 0.3672(5) 0.6494(5) 0.0273(14) Uani 1 1 d . H13 H 0.178572 0.273466 0.682316 0.033 Uiso 1 1 calc R C4 C 0.3216(6) 0.7594(4) 0.3578(5) 0.0279(14) Uani 1 1 d . H4 H 0.347449 0.853373 0.325101 0.033 Uiso 1 1 calc R C11 C 0.1521(6) 0.1462(4) 0.4046(5) 0.0279(14) Uani 1 1 d . H11 H 0.122498 0.050892 0.435456 0.033 Uiso 1 1 calc R C12 C 0.1995(6) 0.3290(4) 0.5052(5) 0.0232(13) Uani 1 1 d . C14 C 0.2508(6) 0.5452(4) 0.7427(4) 0.0319(14) Uani 1 1 d . H14 H 0.251578 0.568626 0.837839 0.038 Uiso 1 1 calc R C8 C 0.1958(7) 0.2180(5) 0.0708(5) 0.0321(15) Uani 1 1 d . H8 H 0.169235 0.099237 0.007483 0.038 Uiso 1 1 calc R C16 C 0.2367(6) 0.4347(4) 0.3098(4) 0.0215(13) Uani 1 1 d . C9 C 0.1920(6) 0.2515(4) 0.2127(4) 0.0260(14) Uani 1 1 d . C7 C 0.2381(7) 0.3574(5) 0.0225(5) 0.0384(15) Uani 1 1 d . H7 H 0.241035 0.331644 -0.072348 0.046 Uiso 1 1 calc R C3 C 0.3265(6) 0.7982(4) 0.4980(4) 0.0245(13) Uani 1 1 d . H3 H 0.353838 0.918322 0.558785 0.029 Uiso 1 1 calc R C10 C 0.1497(6) 0.1103(4) 0.2658(5) 0.0288(14) Uani 1 1 d . H10 H 0.119694 -0.009394 0.203462 0.035 Uiso 1 1 calc R C17 C 0.3530(6) 0.8689(5) 0.8154(4) 0.0378(16) Uani 1 1 d . H17 H 0.346087 0.869549 0.905209 0.045 Uiso 1 1 calc R C5 C 0.2771(6) 0.5764(4) 0.2596(4) 0.0228(13) Uani 1 1 d . C6 C 0.2764(7) 0.5362(5) 0.1147(5) 0.0346(16) Uani 1 1 d . H6 H 0.301396 0.629232 0.080899 0.041 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.077(2) 0.0231(14) 0.038(2) 0.0014(13) 0.026(2) 0.0025(13) C2 0.024(2) 0.0228(17) 0.021(3) 0.0044(16) 0.007(2) 0.0044(13) C15 0.026(2) 0.0181(16) 0.024(3) 0.0048(15) 0.012(2) 0.0049(13) C1 0.025(2) 0.0240(17) 0.021(3) 0.0067(16) 0.007(2) 0.0063(14) C13 0.031(2) 0.0313(18) 0.023(3) 0.0155(17) 0.008(3) 0.0067(15) C4 0.037(2) 0.0196(16) 0.031(3) 0.0127(16) 0.012(3) 0.0067(14) C11 0.033(2) 0.0201(17) 0.033(3) 0.0120(17) 0.011(3) 0.0050(14) C12 0.027(2) 0.0207(16) 0.022(3) 0.0090(15) 0.008(2) 0.0045(13) C14 0.041(2) 0.030(2) 0.025(3) 0.0074(17) 0.015(3) 0.0100(16) C8 0.042(3) 0.0249(19) 0.025(3) 0.0048(18) 0.009(3) 0.0064(15) C16 0.027(2) 0.0201(16) 0.018(3) 0.0073(15) 0.006(2) 0.0084(14) C9 0.027(2) 0.0250(18) 0.022(3) 0.0057(16) 0.004(2) 0.0061(14) C7 0.060(3) 0.035(2) 0.019(3) 0.0094(18) 0.011(3) 0.0095(18) C3 0.032(2) 0.0164(15) 0.024(3) 0.0086(15) 0.006(3) 0.0043(13) C10 0.037(2) 0.0150(15) 0.031(3) 0.0047(15) 0.008(3) 0.0078(14) C17 0.049(3) 0.029(2) 0.032(3) 0.0034(18) 0.021(3) 0.0071(17) C5 0.026(2) 0.0231(17) 0.019(3) 0.0092(16) 0.004(2) 0.0041(13) C6 0.051(3) 0.031(2) 0.025(3) 0.0142(18) 0.011(3) 0.0099(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0010 0.0010 '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 0.0040 0.0030 '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 C15 C2 C3 117.8(3) C1 C2 C15 118.0(4) C1 C2 C3 124.2(3) C12 C15 C2 120.6(3) C12 C15 C16 119.3(3) C16 C15 C2 120.1(4) C2 C1 C17 125.6(4) C14 C1 C2 119.9(3) C14 C1 C17 114.4(3) C12 C13 H13 120.2 C14 C13 H13 120.2 C14 C13 C12 119.6(4) C3 C4 H4 119.4 C3 C4 C5 121.2(4) C5 C4 H4 119.4 C12 C11 H11 119.4 C10 C11 H11 119.4 C10 C11 C12 121.2(4) C15 C12 C11 119.1(3) C13 C12 C15 119.4(3) C13 C12 C11 121.5(4) C1 C14 H14 118.8 C13 C14 C1 122.4(4) C13 C14 H14 118.8 C9 C8 H8 119.3 C7 C8 H8 119.3 C7 C8 C9 121.4(3) C9 C16 C15 120.3(4) C5 C16 C15 120.2(3) C5 C16 C9 119.5(3) C8 C9 C16 118.9(4) C8 C9 C10 122.6(3) C10 C9 C16 118.5(3) C8 C7 H7 119.8 C8 C7 C6 120.5(4) C6 C7 H7 119.8 C2 C3 H3 119.2 C4 C3 C2 121.6(3) C4 C3 H3 119.2 C11 C10 C9 121.6(3) C11 C10 H10 119.2 C9 C10 H10 119.2 O1 C17 C1 127.5(4) O1 C17 H17 116.3 C1 C17 H17 116.3 C16 C5 C4 119.1(3) C16 C5 C6 119.7(3) C6 C5 C4 121.2(4) C7 C6 C5 120.0(4) C7 C6 H6 120.0 C5 C6 H6 120.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C17 1.223(4) C2 C15 1.434(4) C2 C1 1.418(6) C2 C3 1.439(6) C15 C12 1.423(6) C15 C16 1.430(5) C1 C14 1.391(5) C1 C17 1.470(4) C13 H13 0.9300 C13 C12 1.402(6) C13 C14 1.385(4) C4 H4 0.9300 C4 C3 1.361(6) C4 C5 1.433(4) C11 H11 0.9300 C11 C12 1.438(4) C11 C10 1.354(6) C14 H14 0.9300 C8 H8 0.9300 C8 C9 1.396(6) C8 C7 1.382(6) C16 C9 1.430(4) C16 C5 1.408(5) C9 C10 1.428(6) C7 H7 0.9300 C7 C6 1.391(4) C3 H3 0.9300 C10 H10 0.9300 C17 H17 0.9300 C5 C6 1.413(6) C6 H6 0.9300 loop_ _diffrn_oxdiff_twin_id _diffrn_oxdiff_twin_ratio _diffrn_oxdiff_twin_reflns_isolated _diffrn_oxdiff_twin_reflns_overlapped 1 0.7441 2840 34 2 0.2559 2830 34 loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.731(4) 2 0.269(4) _cod_database_fobs_code 2108397