#------------------------------------------------------------------------------ #$Date: 2019-05-18 08:14:21 +0300 (Sat, 18 May 2019) $ #$Revision: 215299 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108398.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_2108398 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 109.52(3) _cell_angle_beta 99.88(3) _cell_angle_gamma 100.617(18) _cell_formula_units_Z 2 _cell_length_a 6.6007(14) _cell_length_b 8.1331(19) _cell_length_c 10.232(3) _cell_measurement_reflns_used 615 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.0380 _cell_measurement_theta_min 1.8790 _cell_volume 492.5(3) _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 0.532 _diffrn_measured_fraction_theta_max 0.369 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -150.00 -94.00 0.2000 0.1970 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 0.1970 omega____ theta____ kappa____ phi______ frames - -20.0000 70.0000 155.7681 280 #__ type_ start__ end____ width___ exp.time_ 3 omega -105.00 -77.00 0.2000 0.1970 omega____ theta____ kappa____ phi______ frames - 20.0000 70.0000 155.7700 140 #__ type_ start__ end____ width___ exp.time_ 4 omega -105.00 -74.80 0.2000 0.1970 omega____ theta____ kappa____ phi______ frames - 20.0000 70.0000 -24.2300 151 #__ type_ start__ end____ width___ exp.time_ 5 omega -96.00 -30.00 0.2000 0.1970 omega____ theta____ kappa____ phi______ frames - 20.0000 -70.0000 24.2300 330 #__ type_ start__ end____ width___ exp.time_ 6 omega -102.40 -66.00 0.2000 0.1970 omega____ theta____ kappa____ phi______ frames - -20.0000 -70.0000 -155.7700 182 #__ type_ start__ end____ width___ exp.time_ 7 omega -103.40 -66.00 0.2000 0.1970 omega____ theta____ kappa____ phi______ frames - -20.0000 -70.0000 24.2300 187 #__ type_ start__ end____ width___ exp.time_ 8 omega -96.00 -30.00 0.2000 0.1970 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 -0.0126170000 _diffrn_orient_matrix_UB_12 -0.0256758000 _diffrn_orient_matrix_UB_13 -0.0518174000 _diffrn_orient_matrix_UB_21 0.0712710000 _diffrn_orient_matrix_UB_22 0.0333544000 _diffrn_orient_matrix_UB_23 0.0037863000 _diffrn_orient_matrix_UB_31 0.0273835000 _diffrn_orient_matrix_UB_32 -0.0503767000 _diffrn_orient_matrix_UB_33 0.0032917000 _diffrn_radiation_monochromator synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4859 _diffrn_reflns_av_R_equivalents 0.1335 _diffrn_reflns_av_unetI/netI 0.0439 _diffrn_reflns_Laue_measured_fraction_full 0.532 _diffrn_reflns_Laue_measured_fraction_max 0.369 _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 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 1700 _diffrn_reflns_point_group_measured_fraction_full 0.532 _diffrn_reflns_point_group_measured_fraction_max 0.369 _diffrn_reflns_theta_full 16.950 _diffrn_reflns_theta_max 22.665 _diffrn_reflns_theta_min 1.881 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 0.050 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.36430 _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 1.553 _exptl_crystal_description ; ; _exptl_crystal_F_000 240 _refine_diff_density_max 1.236 _refine_diff_density_min -0.782 _refine_diff_density_rms 0.193 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.180 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 164 _refine_ls_number_reflns 1700 _refine_ls_number_restraints 162 _refine_ls_restrained_S_all 1.128 _refine_ls_R_factor_all 0.2872 _refine_ls_R_factor_gt 0.2242 _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^)+(0.1062P)^2^+5.7717P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4548 _refine_ls_wR_factor_ref 0.5024 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1100 _reflns_number_total 1700 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file xk5054sup1.cif _cod_data_source_block 18kbar _cod_original_cell_volume 492.5(2) _cod_database_code 2108398 _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: 0.741(8) 0.259(8) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3. Uiso/Uaniso restraints and constraints Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001 5.a Aromatic/amide H refined with riding coordinates: C4(H4), C11(H11), C14(H14), C3(H3), C13(H13), C6(H6), C8(H8), C10(H10), C7(H7), C17(H17) ; _shelx_res_file ; TITL 3d_twin1_hklf4_a.res in P-1 3d_twin1_hklf4.res created by SHELXL-2016/6 at 18:42:38 on 25-Jun-2018 REM Old TITL 3d_twin1_hklf4 in P-1 #2 REM SHELXT solution in P-1 REM R1 0.384, Rweak 0.019, Alpha 0.181, Orientation as input REM Formula found by SHELXT: C17 O CELL 0.4859 6.6007 8.1331 10.232 109.521 99.878 100.617 ZERR 2 0.0014 0.0019 0.003 0.027 0.025 0.018 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 RIGU 0.0005 0.001 ISOR 0.005 0.01 C2 L.S. 10 PLAN 20 BOND $H list 4 fmap 2 ACTA REM REM REM WGHT 0.106200 5.771700 BASF 0.25875 FVAR 9.90789 C2 1 0.711568 0.345993 0.450497 11.00000 0.00402 0.01572 = 0.01221 0.00737 0.00201 0.00051 O1 3 0.588005 -0.019309 0.187674 11.00000 0.07573 0.02108 = 0.04053 0.00678 0.03376 0.00657 C4 1 0.678063 0.242714 0.641553 11.00000 0.03668 0.01481 = 0.01231 0.00668 0.00745 -0.00028 AFIX 43 H4 2 0.651502 0.148658 0.673879 11.00000 -1.20000 AFIX 0 C12 1 0.798722 0.669240 0.492168 11.00000 0.03232 0.01770 = 0.02091 0.01275 0.01176 0.00903 C11 1 0.847416 0.852425 0.595722 11.00000 0.02882 0.01685 = 0.02157 0.01308 0.01247 0.00794 AFIX 43 H11 2 0.877751 0.947771 0.565212 11.00000 -1.20000 AFIX 0 C15 1 0.755377 0.524859 0.542318 11.00000 0.02510 0.01523 = 0.01187 0.00762 0.00081 0.00239 C5 1 0.720999 0.423499 0.742536 11.00000 0.01971 0.01569 = 0.01048 0.00608 0.00040 0.00141 C9 1 0.807894 0.746436 0.784310 11.00000 0.03590 0.01640 = 0.01231 0.00675 0.00469 0.00112 C16 1 0.767220 0.564409 0.688917 11.00000 0.01968 0.01608 = 0.01126 0.00662 -0.00103 0.00041 C14 1 0.749136 0.455188 0.254442 11.00000 0.02798 0.02109 = 0.02084 0.01362 0.01377 0.00828 AFIX 43 H14 2 0.749497 0.435234 0.159539 11.00000 -1.20000 AFIX 0 C3 1 0.674120 0.202553 0.506657 11.00000 0.02753 0.01539 = 0.01175 0.00680 0.00547 0.00141 AFIX 43 H3 2 0.647452 0.082467 0.445858 11.00000 -1.20000 AFIX 0 C13 1 0.795042 0.633770 0.355477 11.00000 0.03398 0.02013 = 0.02129 0.01401 0.01258 0.00905 AFIX 43 H13 2 0.823565 0.729405 0.325086 11.00000 -1.20000 AFIX 0 C6 1 0.727621 0.464674 0.892097 11.00000 0.04544 0.02286 = 0.01136 0.00751 0.00554 0.00606 AFIX 43 H6 2 0.707952 0.373237 0.927747 11.00000 -1.20000 AFIX 0 C1 1 0.702832 0.307208 0.296585 11.00000 0.02708 0.01817 = 0.01290 0.00873 0.00647 0.00350 C8 1 0.803660 0.780326 0.924645 11.00000 0.03252 0.02290 = 0.01233 0.00817 0.00461 0.00458 AFIX 43 H8 2 0.828112 0.899528 0.986703 11.00000 -1.20000 AFIX 0 C10 1 0.850335 0.889792 0.735482 11.00000 0.02371 0.01950 = 0.02093 0.01222 0.01074 0.00681 AFIX 43 H10 2 0.880047 1.008923 0.798976 11.00000 -1.20000 AFIX 0 C7 1 0.763314 0.640379 0.979446 11.00000 0.05884 0.02296 = 0.01158 0.00767 0.01043 0.00628 AFIX 43 H7 2 0.761510 0.669753 1.075153 11.00000 -1.20000 AFIX 0 C17 1 0.648646 0.135998 0.190973 11.00000 0.03970 0.02079 = 0.02086 0.00340 0.00704 0.00174 AFIX 43 H17 2 0.660374 0.137764 0.102136 11.00000 -1.20000 AFIX 0 HKLF 5 REM 3d_twin1_hklf4_a.res in P-1 REM R1 = 0.2242 for 1100 Fo > 4sig(Fo) and 0.2872 for all 1700 data REM 164 parameters refined using 162 restraints END WGHT 0.1066 5.7517 REM Highest difference peak 1.236, deepest hole -0.782, 1-sigma level 0.193 Q1 1 0.7549 0.4283 0.3217 11.00000 0.05 1.24 Q2 1 0.8057 0.6405 0.2953 11.00000 0.05 1.11 Q3 1 0.6983 0.3413 0.2209 11.00000 0.05 1.05 Q4 1 0.6309 0.1120 0.2487 11.00000 0.05 0.82 Q5 1 0.6714 0.1986 0.4202 11.00000 0.05 0.80 Q6 1 0.7571 0.5309 0.4847 11.00000 0.05 0.78 Q7 1 0.7108 0.5483 0.2850 11.00000 0.05 0.74 Q8 1 0.7654 0.7142 0.5638 11.00000 0.05 0.73 Q9 1 0.7514 0.5705 0.7546 11.00000 0.05 0.70 Q10 1 0.6971 0.3432 0.3776 11.00000 0.05 0.69 Q11 1 0.6130 -0.0180 0.2769 11.00000 0.05 0.66 Q12 1 0.7506 0.6633 0.9076 11.00000 0.05 0.65 Q13 1 0.8025 0.7532 0.7189 11.00000 0.05 0.62 Q14 1 0.6879 0.4039 0.6639 11.00000 0.05 0.62 Q15 1 1.0038 0.8156 0.3816 11.00000 0.05 0.61 Q16 1 0.8248 0.7640 0.9964 11.00000 0.05 0.60 Q17 1 0.7108 0.3025 0.5138 11.00000 0.05 0.60 Q18 1 0.5457 0.3177 0.8191 11.00000 0.05 0.59 Q19 1 0.4145 0.0364 0.2858 11.00000 0.05 0.58 Q20 1 0.9306 1.0745 0.7938 11.00000 0.05 0.58 ; _shelx_res_checksum 24611 _shelx_hkl_file ; 0 1 -1 158831. 165.384 1 0 1 0 108795. 150.515 1 0 -2 2 27817.5 106.495 1 0 -2 1 88627.8 157.817 1 0 -2 0 750.500 37.3323 1 0 -3 2 37954.4 94.1794 1 0 -3 1 1800.46 40.0416 1 0 -3 0 71.2757 95.7442 1 0 4 -4 146.769 108.156 1 0 4 -3 24605.6 99.7505 1 0 -4 2 5748.31 39.0117 1 0 -4 1 895.725 45.9686 1 0 -4 0-34.2241 70.1337 1 0 5 -5 4693.84 137.655 1 0 -5 4 1540.43 72.4301 1 0 -5 3 3716.45 63.9656 1 0 -5 2 315.038 60.2700 1 0 -5 1 61.7800 60.2530 1 0 -5 0 321.762 95.9018 1 0 -6 6 2748.87 210.112 1 0 6 -5 1276.76 122.895 1 0 6 -4 2464.01 115.352 1 0 -6 3 19.2401 110.077 1 0 6 -2 66996.4 232.671 1 0 -6 1 51274.3 251.546 1 0 -6 0 2230.75 162.384 1 0 -7 6 5789.84 177.252 1 0 -7 5 1791.25 145.634 1 0 -7 4 1358.47 145.050 1 0 -7 3 1600.71 122.638 1 0 7 -2 111269. 326.825 1 0 7 -1 221.001 144.034 1 0 -8 7 5773.71 237.044 1 0 -8 1-142.503 176.032 1 0 9 -7 848.820 225.089 1 0 -9 6 400.094 212.651 1 0 -9 5 2362.89 178.806 1 0 9 -4 1652.38 167.971 1 0 -9 3 524.782 167.884 1 0 -9 2 262.684 193.740 1 0 9 -1 342.660 375.310 1 0 -10 8 1235.05 299.326 1 0 -10 7 936.829 269.557 1 0 10 -6-529.009 217.922 1 0 -10 5 9339.24 229.257 1 0 -10 4 10426.4 233.329 1 0 -10 3-252.732 209.106 1 0 -10 2 113.310 215.712 1 0 -11 8 1556.47 513.056 1 -9 2 5 3378.53 319.310 -2 0 -11 7 3378.53 319.310 1 0 11 -6 111.302 243.449 1 0 11 -5 783.805 234.749 1 0 11 -4 2309.48 248.604 1 0 11 -3 17.8360 262.830 1 0 12 -7 3405.76 487.143 1 0 12 -6-37.9567 315.647 1 0 -12 5 583.096 333.886 1 0 12 -4 2289.94 600.039 1 -1 12 -3 3465.78 296.921 1 -1 12 -4 222.744 274.427 1 1 -12 5 408.991 266.370 1 -1 12 -6-140.528 262.418 1 1 -12 7 1294.50 279.086 1 -1 12 -8 13.3003 299.979 1 1 -11 2 1386.93 296.436 1 -1 11 -3 315.855 241.276 1 -1 11 -4 368.255 219.537 1 1 -11 5 1536.91 220.053 1 -1 11 -6 147.982 230.267 1 1 -11 7 966.631 249.376 1 -1 11 -8 270.273 346.053 1 -1 10 -2 56.0652 206.527 1 1 -10 3 57.5572 190.832 1 1 -10 4 571.333 183.225 1 -1 10 -5 9311.22 217.664 1 1 -10 6 824.192 203.594 1 1 -10 7 635.025 257.758 1 1 -10 8 1976.78 334.046 1 -1 9 -1 1791.37 254.651 1 1 -9 2-132.408 165.058 1 1 -9 3 467.311 158.843 1 1 -9 4 418.013 155.712 1 -1 9 -5 179.157 165.471 1 -1 9 -6 984.694 324.000 1 -7 2 5 2883.30 326.197 -2 1 -9 6 2883.30 326.197 1 1 -9 7-698.458 545.040 1 -7 3 5 1439.12 376.211 -2 1 -9 7 1439.12 376.211 1 -6 -1 5 191.321 377.305 -2 1 -8 2 191.321 377.305 1 1 -8 3 81.0710 132.265 1 -1 8 -4 3769.31 148.967 1 -1 8 -5 1083.84 187.206 1 -1 8 -6 1957.19 264.079 1 1 -7 0 1772.82 297.841 1 1 -7 1 14353.8 194.923 1 1 -7 2 51622.3 224.897 1 -1 7 -3 64.1569 112.432 1 -1 7 -4 2647.67 144.872 1 1 -7 5 473.925 143.657 1 -1 7 -6 5911.44 195.318 1 1 -6 0 191.951 116.419 1 -1 6 -1 72325.9 272.936 1 -1 6 -2 227.694 77.4933 1 1 -6 3 172.127 106.777 1 1 -6 4 3432.47 119.997 1 -1 6 -5 289.704 97.5852 1 -1 5 0 10663.7 127.554 1 1 -5 1 3356.36 71.7407 1 1 -5 2 1422.60 47.1104 1 -1 5 -3 1586.13 53.8600 1 1 -5 4 16949.5 150.552 1 -1 4 0 113.028 54.3753 1 1 -4 1 264.360 38.9719 1 1 -4 2 2494.30 41.2876 1 1 -4 3 98918.8 203.588 1 2 1 -3 539.284 59.3862 -2 -1 3 0 539.284 59.3862 1 -1 3 -1 48.6888 24.7627 1 1 -3 2 715.302 29.9262 1 1 -3 3 77933.9 323.165 1 1 -2 0 2985.09 28.0368 1 1 -2 1 345.965 21.7551 1 -1 2 -2 11740.1 84.0834 1 1 -1 0 314.856 17.4406 1 1 -1 1 47230.4 116.319 1 -1 0 0 4990.53 36.2354 1 1 1 -1 24191.4 72.2988 1 1 1 0 17810.7 79.1476 1 -1 -2 2 822.839 40.5261 1 -1 -2 1 8537.64 83.7433 1 1 2 0 7351.02 79.3605 1 -1 -3 3 168804. 491.468 1 1 3 0 6547.21 102.636 1 1 4 -4 36911.6 188.016 1 -1 -4 3 38179.9 171.581 1 1 4 -2 7661.39 87.6842 1 1 4 -1 1958.00 78.7250 1 -1 -4 0 23082.3 155.410 1 1 5 -5 151.348 105.126 1 -1 -5 4 221.897 92.8935 1 -1 -5 3 13101.5 142.461 1 1 5 -2 3912.04 92.4883 1 -1 -5 1 13982.0 142.964 1 -1 -5 0 4.74143 107.172 1 1 6 -6 705.678 147.725 1 1 6 -5 2396.48 131.353 1 -1 -6 4 997.085 122.062 1 -1 -6 3 4187.30 118.824 1 1 6 -2 38577.0 194.678 1 -1 -6 1 95248.6 342.225 1 -1 -7 6 9148.34 192.705 1 -1 -7 5 4858.01 166.027 1 6 -1 -2 1137.01 174.565 -2 1 7 -4 1137.01 174.565 1 6 0 -2 1812.10 153.679 -2 1 7 -3 1812.10 153.679 1 -1 -7 2 8968.32 153.246 1 1 7 -1 77.1990 159.485 1 -7 3 2 1133.86 234.121 -2 -1 -8 7 1133.86 234.121 1 -1 -8 6 1163.55 188.855 1 1 8 -5-39.2992 185.274 1 1 8 -4 996.552 161.344 1 1 8 -3 2446.80 155.000 1 -1 -8 2-89.7340 153.254 1 -1 -8 1 905.728 193.943 1 -1 -9 8 246.857 253.066 1 -1 -9 7 1239.98 235.023 1 -1 -9 6-412.370 237.703 1 1 9 -5 7281.28 245.028 1 -1 -9 4 1106.14 180.288 1 -1 -9 3 51.6524 190.139 1 -1 -9 2-60.6139 193.540 1 -1 -10 8 156.154 291.174 1 1 10 -7 1064.58 285.512 1 -1 -10 6 107.399 215.860 1 -1 -10 5 5469.67 224.694 1 -1 -10 4 464.821 214.824 1 -1 -10 3-64.9243 222.371 1 -1 -10 2 145.447 247.906 1 -1 -11 9 1700.61 547.690 1 1 11 -8 649.752 294.733 1 1 11 -7 1657.25 270.626 1 -1 -11 6 248.828 259.266 1 1 11 -5 477.384 253.152 1 1 11 -4 134.641 261.917 1 1 11 -3-312.619 274.628 1 2 -12 3 318.533 258.664 1 2 -12 4 613.637 253.378 1 9 0 -8 1098.25 334.526 -2 -2 12 -5 1098.25 334.526 1 -9 1 8 134.698 330.969 -2 2 -12 6 134.698 330.969 1 2 -12 7 1790.67 808.737 1 -9 2 8 2012.17 356.775 -2 2 -12 7 2012.17 356.775 1 -2 12 -8 151.602 298.124 1 -8 -2 8 605.077 303.236 -2 2 -11 2 605.077 303.236 1 -2 11 -3-282.510 327.497 1 8 1 -8-218.574 497.598 -2 -2 11 -3-218.574 497.598 1 -2 11 -4 369.175 206.416 1 2 -11 5 4876.52 221.342 1 -2 11 -6 1236.47 215.044 1 2 -11 7 387.684 234.355 1 2 -11 8-165.172 414.829 1 2 -10 1 2529.63 489.808 1 -2 10 -2 0.90872 188.320 1 2 -10 3 134.152 178.439 1 2 -10 4 4554.41 215.798 1 -2 10 -5 4079.20 190.296 1 -2 10 -6 690.952 196.216 1 2 -10 7-188.163 244.832 1 2 -9 1 1158.68 238.277 1 -2 9 -2 1432.36 165.095 1 2 -9 3 2594.77 173.462 1 -2 9 -4 265.337 186.681 1 2 -9 5-172.311 156.621 1 2 -9 6 469.242 202.470 1 2 -9 7 893.217 270.746 1 2 -8 1 1175.80 160.042 1 -2 8 -2 10268.7 172.086 1 -2 8 -3 1623.36 142.195 1 2 -8 4 3515.99 158.918 1 2 -8 5 779.426 159.745 1 2 -8 6 3202.66 178.545 1 2 -7 0-76.6714 256.314 1 -2 7 -1 20006.0 204.773 1 2 -7 2 91617.6 272.370 1 2 -7 3 1144.61 113.835 1 -2 7 -4 767.651 142.966 1 2 -7 5 226.576 137.659 1 2 -7 6 3087.53 212.970 1 2 -6 0 2466.80 108.586 1 -2 6 -1 3494.34 93.6234 1 2 -6 2 12163.2 83.9622 1 -2 6 -3 643.604 60.9470 1 -2 6 -4 428.971 71.3253 1 2 -6 5 141.992 127.223 1 -2 5 0 1180.94 74.3890 1 2 -5 1 295.757 61.3015 1 2 -5 2 5393.00 56.1552 1 -2 5 -3 141.608 54.2611 1 2 -5 4 380.333 88.4295 1 2 -4 0 507.538 100.454 1 2 -4 1 534.792 94.5240 1 2 -4 2 6897.10 93.3769 1 2 -4 3 16978.5 117.903 1 2 -3 0 2994.58 81.9498 1 2 -3 1 990.600 55.1491 1 2 -3 2 2024.58 55.2155 1 -2 3 -3 238.052 135.621 1 2 -2 -1 4469.69 68.2012 1 2 -2 0 17161.7 51.0690 1 2 -2 1 2591.11 30.0502 1 2 -2 2 217.094 82.7730 1 2 -1 -1 18295.2 92.6672 1 2 -1 0 998921. 666.862 1 -2 1 -1 239201. 273.742 1 -2 0 1 174785. 160.201 1 2 0 0 697189. 404.626 1 2 1 -2 2018.83 41.9642 1 -2 -1 1 32341.9 62.8229 1 2 1 0 2323.37 33.4302 1 2 2 -3 301.465 106.930 1 -2 -2 2 681.685 31.6336 1 2 2 -1-13.9664 33.6981 1 -2 -2 0-91.6859 53.6088 1 2 3 -4 2259.93 100.227 1 2 3 -3 24564.2 90.7329 1 2 3 -2 4988.70 33.0640 1 2 3 -1 833.106 48.1547 1 2 4 -5 5298.58 140.509 1 -2 -4 3 638.508 117.960 1 -2 -4 2 3278.51 83.9701 1 -2 -4 1-5.16635 88.0024 1 -2 -4 0 3748.85 139.048 1 2 5 -5 68.5134 138.206 1 2 5 -4 302.776 104.263 1 2 5 -3-0.27112 94.2340 1 -2 -5 2 5537.53 108.484 1 -2 -5 1 15801.1 167.148 1 -2 -5 0 3406.45 252.439 1 -2 -6 6 1952.71 153.271 1 2 6 -5 1168.16 136.231 1 2 6 -4 1268.42 138.010 1 -2 -6 3-10.7335 113.535 1 2 6 -2 117385. 326.411 1 2 6 -1 26219.3 232.996 1 -2 -7 6 9292.08 514.098 1 2 7 -5 119.082 209.058 1 2 7 -4 2807.37 147.282 1 2 7 -3 45.6872 210.740 1 -2 -7 2 6382.33 243.437 1 -2 -8 7 473.114 201.003 1 2 8 -6-84.4352 201.978 1 -2 -8 5 290.156 165.462 1 -2 -8 4 315.331 159.538 1 2 8 -3 5138.81 179.131 1 -2 -8 2 798.926 230.804 1 7 1 -1 582.126 277.799 -2 2 8 -2 582.126 277.799 1 -2 -8 1 2128.99 438.061 1 -2 -9 8 743.765 276.037 1 2 9 -7 970.647 252.775 1 8 -2 -1 981.814 366.180 -2 2 9 -6 981.814 366.180 1 2 9 -5 4542.66 207.331 1 -2 -9 4 11383.0 226.247 1 2 9 -3 826.739 198.658 1 2 9 -2-1028.38 216.023 1 2 10 -8 327.307 312.091 1 2 10 -7 1118.54 251.136 1 2 10 -6-336.864 235.646 1 2 10 -5 7214.42 250.834 1 2 10 -4 478.340 232.714 1 2 10 -3 447.851 247.055 1 -2 -11 9-292.440 350.425 1 -2 -11 8 2174.75 311.758 1 2 11 -7 1222.43 284.350 1 2 11 -6-122.060 267.035 1 2 11 -5 1097.19 276.767 1 2 11 -4 428.024 289.837 1 -2 -11 3 1493.53 469.930 1 3 -12 2 1962.77 405.614 1 -3 12 -3 176.236 307.852 1 -3 12 -4 42.5659 399.023 1 -3 11 -2-204.085 326.347 1 -3 11 -3-7.99348 203.572 1 -3 11 -4 57.4974 191.658 1 -3 11 -5 2866.24 269.295 1 -3 11 -6 357.199 361.444 1 -3 10 -1 3403.53 305.748 1 3 -10 2-8.18328 175.167 1 -3 10 -3 126.170 165.634 1 -3 10 -4 874.692 164.783 1 -3 10 -5 2462.91 189.548 1 -3 10 -6 121.401 184.700 1 3 -9 6 223.305 276.802 1 3 -9 7 1015.14 248.101 1 3 -8 0 439.365 332.866 1 3 -8 1 316.584 126.042 1 -3 8 -2 11054.2 149.498 1 3 -8 3 765.593 119.349 1 3 -8 4-89.7643 123.245 1 -3 8 -5 1444.33 160.830 1 3 -8 6 3359.59 230.602 1 -3 7 -1 35911.0 145.536 1 -3 7 -2 15205.2 105.257 1 3 -7 3 3032.36 73.8848 1 3 -7 4 254.381 78.0154 1 3 -7 5 245.256 136.517 1 3 -6 0 353.367 125.220 1 3 -6 1 1505.96 69.5835 1 -3 6 -3 3178.85 72.2487 1 3 -6 4-99.3388 75.2685 1 3 -6 5 354.078 124.846 1 3 -5 0 4473.62 95.6165 1 -3 5 -1 277.493 51.7845 1 3 -5 2 237.639 49.0271 1 3 -1 -6 16822.3 482.214 -2 -3 5 -3 16822.3 482.214 1 -3 5 -4 14917.1 128.561 1 3 -4 -1 75405.6 266.632 1 3 -4 0 1705.09 72.3549 1 -3 4 -1 396.431 41.3309 1 -3 4 -2 1490.84 55.9360 1 3 -4 3 44498.9 194.378 1 3 -4 4 6629.81 200.438 1 3 -3 -1 5703.93 109.144 1 3 -3 0 836.357 54.5283 1 -3 3 -1 2577.49 37.5558 1 -3 3 -2 111.161 49.0914 1 -3 3 -3 989.322 86.3761 1 3 -2 -2 7315.11 141.553 1 -3 2 1 4181.55 78.4965 1 3 -2 0 802.785 57.8154 1 -3 2 -1 6791.85 47.9245 1 -3 2 -2 27288.0 140.826 1 -3 1 2 4080.68 113.208 1 3 -1 -1 1060.01 84.2107 1 3 -1 0 2588.31 95.8328 1 -3 1 -1 16501.0 105.046 1 -3 1 -2-568.385 142.119 1 3 0 -1 11155.3 54.8348 1 -3 0 0 53.1410 55.4692 1 3 0 1 3224.67 90.9491 1 3 1 -2 2115.80 40.1107 1 3 1 -1 1402.06 30.4788 1 -3 -1 0 5.26862 70.3371 1 3 2 -3 29106.5 179.108 1 3 2 -2 3426.12 50.1497 1 -3 -2 1 78.0757 47.5694 1 3 2 0 156.764 106.077 1 3 3 -4 5262.24 82.4882 1 3 3 -3 67326.1 153.085 1 -3 -3 2 57.6487 35.1000 1 3 3 -1 326.777 64.1064 1 -3 -3 0 1377.43 173.350 1 -3 -4 5-3897.65 232.375 1 -3 -4 4 5808.57 118.245 1 3 4 -3 2648.67 111.080 1 3 4 -2 220.938 83.1904 1 -3 -4 1 2024.81 132.755 1 -3 -4 0 796.870 212.538 1 3 5 -6 976.788 158.574 1 -3 -5 5 1946.09 169.770 1 -3 -5 4 1160.64 124.444 1 3 5 -3 186.165 160.016 1 -3 -5 2 1154.10 104.918 1 -3 -5 1 64731.2 364.083 1 -3 -5 0-154.706 249.739 1 3 6 -6 9845.82 322.956 1 -3 -6 5 105.902 153.928 1 3 6 -4 2899.74 160.375 1 6 -1 1 2192.63 295.064 -2 3 6 -4 2192.63 295.064 1 3 6 -3 524.116 124.860 1 3 6 -2 18752.9 178.772 1 -3 -6 1 14251.6 214.425 1 -3 -7 7 943.300 196.099 1 -3 -7 6 1233.76 295.498 1 -3 -7 3 349.735 265.217 1 -3 -7 2-39.0241 208.301 1 -3 -7 1 1565.26 395.435 1 -3 -8 8 846.833 323.973 1 3 8 -7 936.100 232.825 1 -3 -8 6 562.455 196.558 1 -3 -8 5 1019.50 190.747 1 -3 -8 4 1210.78 179.870 1 3 8 -3 107.831 177.007 1 3 8 -2-232.481 183.460 1 3 9 -8-106.717 281.451 1 -3 -9 7 946.337 229.603 1 3 9 -6-200.797 211.039 1 3 9 -5 5855.41 224.497 1 3 9 -4 582.356 209.397 1 -3 -9 3-10.4780 221.728 1 3 9 -2 363.300 269.186 1 -3 -10 9 4454.54 558.960 1 -3 -10 8 772.894 285.120 1 3 10 -7 869.079 265.585 1 3 10 -6-17.9920 253.537 1 -3 -10 5 2033.40 251.040 1 -3 -10 4 147.798 251.452 1 9 1 -1-228.938 566.253 -2 3 10 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3978.15 106.355 1 4 -2 -1 4311.44 103.355 1 -4 2 0 14593.0 129.327 1 4 -2 1 60483.7 209.398 1 -4 2 -2 1951.25 101.356 1 4 -1 -2 4086.59 114.519 1 4 -1 -1 16606.5 118.528 1 -4 1 0 396263. 616.282 1 -4 1 -1 18315.7 134.446 1 4 -1 2 1182.69 97.8648 1 4 0 -3 3841.05 111.550 1 -4 0 2 238.543 48.2017 1 4 0 -1 1069.32 31.3019 1 -4 0 0 10946.5 81.4002 1 -4 0 -1 81.8417 89.1644 1 4 1 -3 155.053 63.3018 1 -4 -1 2 2488.01 59.7762 1 4 1 -1 4851.98 46.9739 1 4 1 0 395.552 66.2174 1 4 1 1 36.7739 153.269 1 -4 -2 4 194.022 83.9146 1 4 2 -3 1548.13 78.9625 1 -4 -2 0 139.249 106.732 1 -4 -3 5 537.982 162.721 1 4 3 -4 89.7777 130.146 1 -4 2 -4 1164.69 160.264 -2 -4 -3 4 1164.69 160.264 1 -4 -3 3 1279.71 100.102 1 -4 -3 2 198.132 75.7503 1 -4 -3 1-54.6350 94.3670 1 -4 -3 0 385.950 182.065 1 -4 -4 6 851.425 190.287 1 -4 -4 5 598.986 137.809 1 4 4 -4 1741.16 121.887 1 4 4 -3 81.6355 92.0265 1 4 4 -2 264.611 94.1957 1 -4 -4 1 170.234 120.584 1 -4 -4 0 124.272 216.982 1 -4 -5 6 159.792 161.652 1 4 5 -5 799.976 138.198 1 4 5 -4 1488.78 122.466 1 4 5 -3 271.069 109.455 1 4 5 -2 24288.8 178.127 1 -4 -5 1 32196.0 297.093 1 -4 -6 6 8889.56 277.217 1 4 6 -5 9.99967 167.312 1 -4 -6 4 622.284 133.558 1 4 6 -3 434.075 136.366 1 4 6 -2 31791.2 260.993 1 -4 -7 7 2333.07 230.589 1 -4 -7 6 1185.37 205.692 1 4 7 -5-9.48849 158.337 1 -4 -7 4 608.614 155.669 1 -4 -7 3 1875.87 263.537 1 7 0 2 2373.51 315.598 -2 4 7 -3 2373.51 315.598 1 4 7 -2 214.908 167.755 1 -4 -7 1 1678.62 405.349 1 8 -3 2 1805.82 295.865 -2 4 8 -7 1805.82 295.865 1 -4 -8 6 810.022 194.043 1 -4 -8 5 949.151 185.109 1 -4 -8 4 2097.25 193.518 1 4 8 -3-130.699 198.305 1 4 8 -2 19.0911 295.276 1 4 9 -8-137.506 303.626 1 4 9 -7 998.103 240.597 1 -4 -9 6-135.355 220.947 1 4 9 -5 4931.48 232.211 1 4 9 -4 5364.04 240.756 1 -4 -9 3-251.883 244.859 1 -4 -10 9 9735.76 653.790 1 -4 -10 8 1082.80 291.693 1 4 10 -7 1058.91 270.410 1 -4 -10 6 319.535 253.769 1 4 10 -5 359.347 256.372 1 -4 -10 4 1103.59 274.218 1 -4 -10 3 1330.58 424.295 1 5 -8 0 1200.34 265.658 1 5 -8 1 2804.74 269.726 1 -5 8 -2 17049.6 262.620 1 5 -8 4 306.802 146.779 1 -5 8 -5-301.500 159.134 1 5 -8 6 2123.99 349.474 1 5 -7 1 9665.17 258.136 1 5 -7 2 819.600 197.859 1 -5 7 -5-550.716 181.332 1 -5 6 1-418.166 182.445 1 5 -6 0 3008.53 160.353 1 -5 6 -1 546.969 141.116 1 5 -6 2 66.1549 125.692 1 -5 6 -3 897.437 147.785 1 5 -6 4 3150.13 298.883 1 5 -5 -1 10948.2 181.529 1 -5 5 0 592.049 143.763 1 -5 5 -1 397.729 126.207 1 -5 5 -2 224.650 110.110 1 -5 5 -3 13574.6 158.685 1 5 -5 4 10005.6 313.633 1 5 -4 -2 13586.8 261.224 1 5 -4 -1 26442.0 207.519 1 -5 4 0 150.742 117.082 1 5 -4 1 116.508 99.6725 1 -5 4 -2 448.399 105.344 1 -5 3 2 437.401 121.885 1 -5 3 1 465.426 118.772 1 5 -3 0 270.942 102.621 1 -5 3 -1 60.1226 93.2593 1 -5 3 -2 2837.99 131.507 1 -5 3 -3 1427.99 145.000 1 5 -2 -3 1805.65 154.156 1 0 3 -8 1425.27 275.384 -2 -5 2 3 1425.27 275.384 1 -5 2 2 1080.02 127.817 1 -5 2 1 1534.40 112.048 1 5 -2 0 89.6159 97.2413 1 -5 2 -1 3564.21 121.985 1 -5 2 -2 822.524 126.646 1 5 -1 -3 3557.67 149.010 1 -5 1 2 751.987 108.906 1 1 -1 7 1062.42 173.497 -2 5 -1 -1 1062.42 173.497 1 -5 1 0 1735.16 101.997 1 5 -1 1 9656.09 172.666 1 -5 1 -2-347.180 171.554 1 2 -3 7 2262.04 251.643 -2 5 0 -4 2262.04 251.643 1 5 0 -3 200.342 108.282 1 5 0 -2 2330.13 117.205 1 5 0 -1 339.179 84.2769 1 -5 0 0 499.020 87.9073 1 -5 0 -1 1793.85 122.652 1 5 1 -4 183.330 141.512 1 5 1 -3 2796.57 123.131 1 5 1 -2 155.425 79.5923 1 -5 -1 1 340.432 79.4990 1 -5 -1 0 82.7880 106.838 1 5 1 1 2131.90 229.011 1 5 2 -5 604.240 154.219 1 5 2 -4 815.605 141.532 1 5 2 -3 25009.5 174.235 1 5 2 -2 4264.84 117.024 1 5 2 -1 330.766 113.925 1 5 2 0 539.949 194.767 1 -5 -6 7 965.544 260.531 1 -5 -7 8 2014.89 347.954 1 -5 -7 7-55.0240 352.122 1 -5 -7 6 858.915 277.752 1 -5 -8 8-178.394 432.972 1 5 8 -7 303.236 254.112 1 -5 -8 6 910.278 298.387 1 5 9 -8-304.079 276.537 1 -5 -9 7 410.530 357.524 1 -5 -9 6 1272.52 343.757 1 -5 -10 7 4109.63 823.239 1 6 -9 0 1049.85 350.254 1 6 -9 1-39.4697 205.651 1 -6 9 -2 3467.65 195.135 1 -6 9 -3 1924.87 193.965 1 -6 9 -4 947.686 201.654 1 -6 9 -5-17.7631 188.968 1 -6 9 -6 725.904 258.274 1 -6 8 0-269.692 225.496 1 6 -8 1 4388.37 217.044 1 6 -8 2 24778.0 241.126 1 -6 8 -3 3418.48 175.266 1 -6 8 -4 78.2421 172.748 1 6 -8 5-620.759 183.040 1 6 -7 -1-508.882 227.568 1 6 -7 0 993.462 203.963 1 -6 7 -1 307.655 169.451 1 -6 7 -2 3287.66 163.941 1 -6 7 -3 772.132 161.031 1 -6 7 -4-226.419 167.071 1 -6 7 -5-675.077 179.010 1 -6 6 1 165.422 192.689 1 6 -6 0 388.958 179.049 1 6 -6 1 942.546 153.328 1 6 -6 2 1046.75 142.371 1 -6 6 -3 392.015 147.596 1 -6 6 -4 35.3125 163.359 1 6 -5 -2 351.720 250.054 1 -2 0 10 1364.17 501.279 -2 6 -5 2 1364.17 501.279 1 -6 5 -3 1117.18 149.233 1 -6 5 -4 313.917 191.307 1 6 -4 -2 5626.96 369.386 1 1 2 -10-97.2813 321.212 -2 -6 4 1-97.2813 321.212 1 -6 4 0 526.119 123.462 1 6 -4 1 1003.15 175.177 1 -6 4 -3-359.476 211.174 1 6 -3 -3 176.354 162.518 1 -6 3 2 856.516 148.411 1 6 -3 -1-76.2082 140.991 1 -6 3 0 1480.39 118.611 1 -6 3 -1 1790.93 120.982 1 6 -3 2-97.5252 267.070 1 6 -2 -3 1239.53 151.658 1 6 -2 -2 615.726 141.123 1 -6 2 1 94.8820 127.201 1 -6 2 0 65916.0 239.288 1 6 -2 1 32384.8 195.219 1 6 -2 2 1681.16 162.834 1 6 -1 -4 16385.6 268.029 1 6 -1 -3 2096.19 143.713 1 6 -1 -2-333.850 128.530 1 -6 1 1 8653.14 128.326 1 -6 1 0 41997.6 197.848 1 -6 1 -1 167.362 169.467 1 1 1 8 4027.46 605.504 -2 6 -1 1 4027.46 605.504 1 6 -1 2 586.405 275.238 1 6 0 -4 379.838 175.602 1 6 0 -3 913.439 133.264 1 6 0 -2 405.592 107.627 1 2 -1 8 2137.87 185.934 -2 6 0 -1 2137.87 185.934 1 -6 0 0 240.941 108.580 1 -6 0 -1 367.358 197.571 1 6 1 -5 1388.17 179.757 1 -6 -1 4 73.2452 152.094 1 6 1 -3 565.820 119.299 1 6 1 -2 596.731 96.3686 1 -6 -1 1 199.803 138.949 1 3 0 7 998.807 372.628 -2 6 1 -1 998.807 372.628 1 -6 -1 0-546.321 123.341 1 6 1 1 769.908 246.786 1 -7 10 -1 613.636 533.411 1 -7 10 -2-741.973 509.720 1 -7 10 -3 3622.79 575.457 1 -7 10 -4 441.358 370.725 1 -7 10 -5-436.498 350.691 1 7 -9 0 551.630 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459.449 2 3 0 -13 2269.83 398.141 2 3 0 -12 2522.67 341.313 2 3 0 -11 1135.33 319.640 2 3 0 -10 258.347 548.599 2 -3 0 9 628.924 263.517 2 3 0 -8 206.768 206.840 2 3 0 -7 382.775 67.0855 2 -3 0 6 173.828 58.9309 2 3 0 -5 836.008 62.3346 2 3 0 -4 21.8086 61.4543 2 3 0 -3 2381.96 43.9660 2 -3 0 2 9786.42 42.1743 2 -3 0 1 4759.40 67.0935 2 -3 0 0 69.2786 65.7149 2 -3 0 -1 985.161 63.5412 2 3 0 2 3569.20 83.3975 2 -3 0 -3 204.596 78.5188 2 -3 0 -5-162.874 231.113 2 -3 0 -6 906.212 228.968 2 3 0 7-525.435 1224.11 2 -3 -1 15-1370.18 982.132 2 3 1 -14 2060.84 375.875 2 3 1 -13 21.2059 311.194 2 3 1 -12 325.900 259.089 2 3 1 -11 1001.25 242.787 2 3 1 -9 557.927 189.284 2 3 1 -8 149.672 144.544 2 3 1 -7 1796.40 67.1543 2 3 1 -6 25.3036 58.5428 2 -3 -1 5 434.441 68.7110 2 -3 -1 4 1067.61 74.2981 2 -3 -1 3 189.714 49.7251 2 -3 -1 2 716.946 66.3047 2 -3 -1 1 422.896 67.2237 2 -3 -1 0-32.1253 77.2589 2 -3 -1 -2 1158.49 139.207 2 -3 -1 -3 306.095 146.195 2 -3 -1 -4 221.976 146.327 2 3 1 5 84.6563 540.815 2 3 2 -15 5692.74 368.619 2 3 2 -14 2721.63 309.091 2 3 2 -13 2243.96 263.979 2 3 2 -12 1304.37 237.330 2 3 2 -11 1716.27 204.452 2 -3 -2 10 1741.44 181.044 2 -3 -2 9 1392.34 266.492 2 -3 -2 8 470.699 122.357 2 3 2 -7 486.575 100.447 2 -3 -2 6 642.535 124.602 2 -3 -2 5-97.6075 118.933 2 3 3 -15 1116.51 363.112 2 3 3 -14 1163.98 307.592 2 3 3 -13 838.784 259.227 2 -3 -3 12 2296.85 227.980 2 3 3 -11-195.202 185.737 2 -3 -3 9 3290.06 296.458 2 -4 3 -2 94.2845 191.430 2 -4 3 -3 237.540 172.529 2 -4 3 -4 430.658 162.130 2 -4 3 -5 891.046 159.799 2 4 -2 -13-3.94308 796.302 2 4 -2 -12-1537.97 517.963 2 4 -2 -11-689.947 463.694 2 4 -2 -10 944.587 681.140 2 4 -2 -9-4728.96 764.691 2 4 -2 -8 1511.36 487.893 2 4 -2 -7-326.734 439.825 2 4 -2 -6-49.0483 196.828 2 4 -2 -5 106.517 135.515 2 -4 2 4 331.485 111.688 2 -4 2 3 562.770 110.942 2 4 -2 -2 1962.55 107.327 2 4 -2 -1 1830.77 109.636 2 4 -2 0 7829.43 127.221 2 4 -2 2 899.318 104.528 2 4 -2 3 1174.08 105.774 2 4 -2 4 2544.55 171.890 2 -4 2 -5 7481.45 145.670 2 4 -1 -14 1867.70 498.774 2 4 -1 -13-521.979 516.897 2 4 -1 -12-433.313 431.182 2 4 -1 -11 239.495 383.489 2 4 -1 -10 975.312 351.150 2 -4 1 9 431.555 343.004 2 4 -1 -8 465.551 269.177 2 -4 1 7 993.185 99.8924 2 4 -1 -6 531.681 92.9131 2 4 -1 -5 398.101 94.8983 2 4 -1 -4 14254.7 130.408 2 4 -1 -3-74.7415 78.0472 2 4 -1 -2 1508.99 75.8844 2 4 -1 -1 7278.68 99.7388 2 -4 1 0 162753. 370.104 2 -4 1 -1 7866.13 131.270 2 4 -1 2 781.875 92.6094 2 -4 1 -3 540.567 78.6219 2 4 0 -14 1757.97 441.677 2 4 0 -13 2516.12 384.653 2 4 0 -12 2138.43 337.069 2 4 0 -11 1362.45 304.496 2 4 0 -9 7113.71 227.829 2 4 0 -8 569.779 184.901 2 4 0 -7 499.806 100.332 2 4 0 -6 404.732 104.117 2 4 0 -5 20112.2 91.4059 2 4 0 -4 2414.82 82.1864 2 4 0 -3 1553.42 45.4060 2 4 0 -2 263.950 62.5875 2 -4 0 1 491.919 81.7129 2 -4 0 0 4087.76 94.3339 2 -4 0 -1 269.575 87.4471 2 -4 0 -2 495.480 94.9122 2 -4 0 -3 745.993 102.356 2 4 0 4 188.344 100.676 2 -4 -1 15 769.214 936.854 2 4 1 -14 9862.00 378.207 2 4 1 -13 469.711 356.242 2 4 1 -12-18.1601 262.328 2 4 1 -11-90.8473 228.585 2 -4 -1 9 560.766 190.791 2 4 1 -8-50.1783 92.3770 2 4 1 -7 128.898 69.6322 2 -4 -1 6 453.559 91.9933 2 4 1 -5 13.5678 61.0791 2 -4 -1 4 395.799 94.8515 2 -4 -1 3 73.5740 62.6147 2 -4 -1 2 936.592 92.5510 2 -4 -1 1 2022.79 100.765 2 -4 -1 0-5.98034 95.8373 2 -4 -1 -1-195.758 108.203 2 -4 -1 -2 1208.09 126.323 2 -4 -1 -3 104.599 176.926 2 -4 -1 -4 89.1652 180.139 2 -4 -2 15 5254.86 801.188 2 4 2 -14 5209.53 314.874 2 -4 -2 12 3586.62 483.453 2 -4 -2 11 1545.26 393.275 2 4 2 -9 3230.25 217.713 2 4 2 -8 54.7173 94.0187 2 -4 -2 7 759.907 130.731 2 -4 -2 6 216.039 114.954 2 -4 -2 5 30.7364 119.267 2 -4 -2 4 5.26006 109.484 2 4 3 -15-134.461 334.397 2 -4 -3 14 2013.23 998.506 2 4 3 -13-602.331 295.348 2 4 3 -12-1001.66 240.056 2 -4 -3 11 191.931 517.541 2 5 -3 -2-135.809 138.316 2 5 -3 -1 378.496 150.074 2 -5 3 0 149.229 138.203 2 5 -3 1 242.053 144.967 2 -5 3 -2 1121.61 196.619 2 5 -3 3-139.917 143.972 2 5 -3 4-344.596 142.329 2 -5 2 13 5635.73 631.309 2 5 -2 -12 288.871 537.740 2 5 -2 -11-501.480 443.959 2 5 -2 -10-1329.38 403.267 2 5 -2 -8-1495.46 457.439 2 -5 2 7 537.310 223.756 2 -5 2 6 633.825 245.012 2 -5 2 5 374.621 140.283 2 5 -2 -4 872.400 133.281 2 5 -2 -3 1070.87 141.988 2 5 -2 -2 712.323 137.115 2 5 -2 -1 232.391 125.419 2 -5 2 0 106.870 132.788 2 5 -2 1 981.046 127.095 2 5 -2 2 318.258 125.907 2 5 -2 3 996.089 125.337 2 5 -2 4 372.675 125.254 2 5 -1 -14 2156.47 556.133 2 5 -1 -12 575.309 417.337 2 5 -1 -11 696.016 366.928 2 5 -1 -10 618.924 328.304 2 -5 1 9 247.165 328.276 2 5 -1 -8 343.283 242.823 2 5 -1 -7 493.508 115.635 2 5 -1 -6-9.38892 124.764 2 5 -1 -5 474.556 125.680 2 5 -1 -4 483.893 119.010 2 5 -1 -3 1697.85 119.870 2 -5 1 2 783.419 111.588 2 5 -1 -1 352.939 110.126 2 5 -1 0 566.224 121.223 2 5 -1 1 4209.83 129.027 2 5 -1 2 620.012 172.662 2 5 -1 3 564.853 114.175 2 -5 1 -4 362.472 107.101 2 5 0 -14 1683.22 396.005 2 5 0 -12 1212.26 338.561 2 5 0 -11 1446.40 280.065 2 5 0 -10 1484.43 722.058 2 5 0 -8 562.576 120.716 2 5 0 -7 407.465 110.947 2 5 0 -6 422.567 129.498 2 5 0 -5 655.353 107.491 2 5 0 -4 209.528 101.093 2 5 0 -3 135.942 110.995 2 5 0 -2 877.817 101.755 2 5 0 -1 153.874 97.7974 2 5 0 0 332.750 99.1455 2 5 0 1 1080.53 105.890 2 5 0 2 486.523 108.560 2 5 0 3 236.179 108.939 2 5 1 -14 2192.33 348.202 2 5 1 -13 1093.56 296.721 2 5 1 -12 645.633 254.412 2 5 1 -11 951.465 221.453 2 5 1 -8 257.058 119.539 2 5 1 -7 286.145 117.014 2 -5 -1 6 285.168 143.578 2 -5 -1 5 195.890 131.794 2 -5 -1 4 213.596 124.236 2 -5 -1 3 1329.96 122.858 2 -5 -1 2 67.7689 120.005 2 -5 -1 1 156.412 126.540 2 -5 -1 0 50.9652 128.373 2 -5 -1 -1 509.355 209.743 2 -5 -1 -2 3467.34 154.712 2 -5 -1 -3 669.837 234.403 2 5 2 -15 1550.09 364.375 2 5 2 -14 1513.72 315.485 2 5 2 -13 1395.65 272.955 2 -5 -2 12 1800.02 253.523 2 5 2 -11 269.280 206.946 2 -5 -2 8 2250.23 198.853 2 -5 -2 7 2586.62 201.526 2 -5 -2 6-63.1530 132.384 2 5 2 -5 1170.62 261.796 2 -5 -2 4-182.318 128.602 2 5 2 -3 6686.69 165.775 2 -5 -3 15 1011.73 1267.90 2 -5 -3 14 1823.60 1059.06 2 -5 -3 13 2080.35 855.357 2 -5 -3 12 4682.45 672.460 2 -6 4 -4-358.398 251.481 2 -6 3 4-1335.28 247.013 2 -6 3 3-344.722 171.684 2 -6 3 2 166.737 166.496 2 -6 3 1 52.8343 164.999 2 6 -3 0 742.174 167.285 2 6 -3 1 1180.61 235.169 2 -6 3 -3 271.421 162.869 2 -6 3 -4 96.8171 158.948 2 -6 2 7-175.305 200.880 2 6 -2 -6 766.824 164.801 2 -6 2 5 1349.27 186.939 2 6 -2 -4 1645.52 161.173 2 -6 2 3 368.119 153.714 2 6 -2 -2-14.1976 150.256 2 6 -2 -1 75.1043 146.626 2 6 -2 0 27252.4 216.381 2 6 -2 1 12342.3 184.222 2 6 -2 2 477.825 155.496 2 -6 2 -3-284.771 156.978 2 -6 2 -4 761.754 135.224 2 6 -1 -8 760.218 218.580 2 6 -1 -7-139.008 146.306 2 6 -1 -6-88.1440 150.276 2 6 -1 -5 5024.85 165.620 2 6 -1 -4 5589.14 163.558 2 -6 1 3 694.312 145.856 2 6 -1 -1 3972.17 135.402 2 6 -1 0 17853.9 166.052 2 -6 1 -1 423.412 157.094 2 6 -1 2 1521.15 169.066 2 -6 1 -3 364.330 137.454 2 -6 0 8 519.900 187.616 2 -6 0 7 584.765 141.874 2 6 0 -6 467.153 142.418 2 6 0 -5 1251.40 140.098 2 6 0 -4 37.9956 128.147 2 6 0 -3 58.2884 125.601 2 6 0 -1 844.640 127.264 2 6 0 0 324.290 131.983 2 6 0 1 377.478 142.669 2 6 0 2 194.827 139.208 2 6 0 3 175.380 141.411 2 6 1 -7 291.985 169.130 2 6 1 -6 482.010 166.400 2 -6 -1 4 356.001 160.773 2 -6 -1 3 201.969 156.917 2 -6 -1 2 295.361 156.612 2 -6 -1 1-57.7203 158.409 2 -6 -1 0-273.234 201.350 2 -6 -1 -1 16.2981 178.823 2 -6 -1 -2 927.032 291.729 2 -6 -1 -3 98.6368 283.673 2 -7 4 -1-491.949 313.898 2 -7 4 -2-210.086 305.865 2 -7 4 -3 357.574 284.457 2 -7 4 -4 1070.26 279.820 2 -7 3 7 1879.25 372.563 2 7 -3 -6-418.615 226.037 2 -7 3 5-2097.54 494.689 2 7 -3 -4 263.365 200.307 2 7 -3 -3 393.259 198.288 2 7 -3 -1 902.669 194.938 2 7 -3 0 1201.14 200.242 2 7 -3 1 762.863 197.182 2 7 -3 2 1138.12 200.220 2 -7 3 -3 595.713 205.603 2 -7 3 -4 113.431 236.921 2 7 -2 -8-188.633 201.351 2 7 -2 -7 1001.51 203.228 2 7 -2 -6 1553.77 201.053 2 7 -2 -5 1996.24 290.566 2 -7 2 4 310.103 193.619 2 -7 2 3-418.684 185.745 2 7 -2 -2-706.326 180.875 2 7 -2 -1-348.105 181.995 2 7 -2 0-153.712 186.581 2 7 -2 1 831.831 191.265 2 7 -2 2 191.268 164.661 2 -7 2 -3 67.8814 172.034 2 7 -1 -8 75.2639 196.392 2 7 -1 -7-285.459 177.186 2 7 -1 -6 78.8680 165.037 2 7 -1 -5 509.751 166.415 2 7 -1 -4 284.937 162.641 2 -7 1 3 519.495 158.540 2 -7 1 2 797.257 240.304 2 7 -1 -1 657.466 164.448 2 -7 1 0 331.090 159.944 2 -7 1 -1 648.450 171.174 2 -7 1 -2 955.590 171.727 2 -7 1 -3 582.200 172.416 2 -7 0 8 485.217 245.295 2 7 0 -7 497.806 199.432 2 7 0 -6 510.490 176.872 2 7 0 -5 232.722 170.410 2 7 0 -4 85.5904 165.601 2 7 0 -3 285.017 165.960 2 7 0 -2 307.972 164.529 2 7 0 -1 223.750 164.424 2 7 0 0 279.485 171.112 2 7 0 1 195.571 171.843 2 -7 0 -2 424.427 277.057 2 7 1 -9 7.97766 189.354 2 7 1 -8 46.6020 183.502 2 7 1 -7 278.297 182.340 2 7 1 -6 256.441 174.633 2 7 1 -5 179.201 170.716 2 7 1 -4 157.693 166.089 2 7 1 -3 1165.74 172.214 2 7 1 -2 323.906 167.410 2 -7 -1 1 490.938 311.323 2 7 1 0 86.9041 182.562 2 7 1 1 711.896 171.593 2 7 1 2 926.811 256.838 2 7 2 -9 93.4863 206.153 2 7 2 -8 5055.72 197.127 2 -7 -2 7 4735.40 243.879 2 -7 -2 6 911.506 217.013 2 -7 -2 5-1450.72 474.430 2 -7 -2 4 1881.25 216.215 2 -7 -2 3 3350.04 221.489 2 8 -4 -1 339.814 266.326 2 8 -4 0 647.465 268.016 2 8 -4 1 601.211 273.294 2 -8 4 -3 3020.57 353.419 2 -8 3 7 211.597 460.452 2 8 -3 -6-356.849 244.354 2 8 -3 -5 967.268 241.826 2 8 -3 -4 831.225 307.610 2 8 -3 -3 2166.90 367.993 2 8 -3 -2 1472.94 240.388 2 8 -3 -1 1667.62 241.789 2 8 -3 0 1753.09 243.469 2 -8 3 -1 4427.56 256.107 2 -8 3 -3 435.544 206.512 2 8 -2 -8 675.718 218.040 2 8 -2 -7 1188.46 219.196 2 8 -2 -6 1744.74 214.136 2 8 -2 -5 1984.47 238.229 2 -8 2 4 2561.91 242.136 2 -8 2 3-293.988 230.434 2 8 -2 -2-221.647 203.873 2 8 -2 0 10339.5 226.432 2 8 -2 1 1662.18 210.499 2 8 -2 2-66.6942 205.622 2 8 -2 3 557.426 212.953 2 8 -1 -8 672.984 223.329 2 8 -1 -7 29.1030 208.406 2 8 -1 -6 167.736 205.292 2 8 -1 -5 1961.99 214.534 2 8 -1 -4 834.817 204.172 2 8 -1 -3 439.165 202.030 2 8 -1 -2 354.665 206.333 2 8 -1 -1 331.552 211.334 2 8 -1 0 1401.32 214.514 2 8 -1 1 807.674 213.932 2 -8 1 -2 501.135 214.019 2 8 0 -9 599.456 228.935 2 -8 0 8 647.060 225.101 2 -8 0 7 980.895 221.541 2 -8 0 6 1166.20 216.874 2 8 0 -5 764.792 222.868 2 8 0 -4 512.878 214.029 2 8 0 -3 326.926 213.667 2 8 0 -2 390.517 215.782 2 8 0 -1 590.805 224.287 2 8 0 0 132.436 217.648 2 8 0 1-96.9001 224.300 2 8 0 2 165.878 271.070 2 8 1 -9 913.027 247.517 2 -8 -1 8-305.709 336.152 2 8 1 -7-131.543 225.291 2 8 1 -6 49.0248 217.394 2 8 1 -5-65.8359 216.816 2 8 1 -4-118.176 216.387 2 8 1 -3-161.733 241.049 2 8 1 -2 128.249 226.253 2 8 1 -1-249.908 228.839 2 8 1 0-48.1032 206.178 2 8 1 1 378.305 236.450 2 8 1 2 717.417 316.612 2 8 2 -9-102.949 267.872 2 8 2 -7 1032.39 229.483 2 8 2 -6 385.853 226.924 2 8 2 -5-132.848 218.797 2 9 -4 -2 4400.54 327.112 2 9 -4 -1 1793.02 298.787 2 -9 4 0 1027.24 306.084 2 -9 4 -1-1743.56 394.732 2 9 -4 2-407.629 325.910 2 -9 4 -3 365.069 417.893 2 -9 3 8-451.391 556.586 2 -9 3 7-1596.99 294.513 2 9 -3 -6-483.400 295.467 2 -9 3 5 1634.69 554.037 2 9 -3 -4 866.464 298.115 2 -9 3 3 1158.51 298.384 2 9 -3 -2 1643.26 295.755 2 9 -3 -1 1292.55 297.061 2 9 -3 0 1400.64 264.140 2 9 -3 1 787.787 263.946 2 9 -3 2 670.285 248.019 2 -9 3 -3 385.602 423.093 2 -9 2 8 2909.29 701.751 2 9 -2 -7 1821.16 273.527 2 9 -2 -6 1900.42 267.856 2 9 -2 -4 846.974 254.605 2 9 -2 -3 394.234 252.609 2 9 -2 -2-157.817 256.266 2 -9 2 1-109.175 255.070 2 9 -2 0-404.703 253.225 2 -9 2 -1 334.315 272.075 2 -9 2 -2 730.431 260.441 2 9 -1 -9 2943.27 339.780 2 9 -1 -7-270.983 262.521 2 9 -1 -6 185.684 271.999 2 9 -1 -5 296.125 257.452 2 9 -1 -4 568.587 262.161 2 9 -1 -3 434.783 259.227 2 9 -1 -2 725.228 268.261 2 9 -1 -1 640.004 265.887 2 9 -1 0 236.604 272.307 2 9 -1 1 450.621 272.348 2 9 -1 2 415.503 265.458 2 9 0 -9-101.662 264.252 2 9 0 -7 808.842 271.619 2 -9 0 6 639.823 276.267 2 9 0 -5 802.433 278.386 2 9 0 -4 1098.29 273.067 2 -9 0 3 897.391 270.391 2 9 0 -2 1062.88 279.433 2 9 0 -1 369.513 287.330 2 -9 0 0 443.637 280.987 2 9 0 1 747.708 305.071 2 -9 -1 9 1050.72 291.733 2 9 1 -8 1180.72 299.554 2 9 1 -7 1675.15 300.087 2 -9 -1 6-189.690 397.312 2 9 1 -5 238.828 294.318 2 9 1 -4-101.582 292.719 2 9 1 -3 1074.85 294.650 2 9 1 -2-122.054 267.252 2 9 1 0-35.1711 439.148 2 9 1 1 1746.31 390.170 2 9 2 -9 3702.20 336.292 2 9 2 -8 3829.75 334.775 2 ; _shelx_hkl_checksum 71723 _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 _atom_site_refinement_flags_adp C2 C 0.7116(14) 0.3460(15) 0.4505(17) 0.0104(13) Uani 1 1 d . U O1 O 0.5880(17) -0.0193(14) 0.1877(18) 0.045(3) Uani 1 1 d . U C4 C 0.6781(19) 0.2427(16) 0.6416(19) 0.022(2) Uani 1 1 d . U H4 H 0.651502 0.148658 0.673879 0.026 Uiso 1 1 calc R . C12 C 0.7987(18) 0.6692(17) 0.492(2) 0.0212(19) Uani 1 1 d . U C11 C 0.8474(17) 0.8524(16) 0.5957(19) 0.0198(19) Uani 1 1 d . U H11 H 0.877751 0.947771 0.565212 0.024 Uiso 1 1 calc R . C15 C 0.7554(17) 0.5249(16) 0.5423(19) 0.0176(18) Uani 1 1 d . U C5 C 0.7210(16) 0.4235(16) 0.7425(18) 0.0159(17) Uani 1 1 d . U C9 C 0.8079(19) 0.7464(17) 0.7843(19) 0.022(2) Uani 1 1 d . U C16 C 0.7672(16) 0.5644(16) 0.6889(18) 0.0165(17) Uani 1 1 d . U C14 C 0.7491(17) 0.4552(16) 0.2544(19) 0.0205(19) Uani 1 1 d . U H14 H 0.749497 0.435234 0.159539 0.025 Uiso 1 1 calc R . C3 C 0.6741(17) 0.2026(16) 0.5067(18) 0.0183(19) Uani 1 1 d . U H3 H 0.647452 0.082467 0.445858 0.022 Uiso 1 1 calc R . C13 C 0.7950(19) 0.6338(17) 0.355(2) 0.022(2) Uani 1 1 d . U H13 H 0.823565 0.729405 0.325086 0.027 Uiso 1 1 calc R . C6 C 0.728(2) 0.4647(19) 0.8921(19) 0.027(2) Uani 1 1 d . U H6 H 0.707952 0.373237 0.927747 0.032 Uiso 1 1 calc R . C1 C 0.7028(18) 0.3072(16) 0.2966(19) 0.0188(18) Uani 1 1 d . U C8 C 0.8037(19) 0.7803(18) 0.9246(19) 0.023(2) Uani 1 1 d . U H8 H 0.828112 0.899528 0.986703 0.027 Uiso 1 1 calc R . C10 C 0.8503(17) 0.8898(17) 0.7355(19) 0.0193(18) Uani 1 1 d . U H10 H 0.880047 1.008923 0.798976 0.023 Uiso 1 1 calc R . C7 C 0.763(2) 0.6404(18) 0.979(2) 0.031(3) Uani 1 1 d . U H7 H 0.761510 0.669753 1.075153 0.037 Uiso 1 1 calc R . C17 C 0.649(2) 0.1360(18) 0.191(2) 0.029(2) Uani 1 1 d . U H17 H 0.660374 0.137764 0.102136 0.035 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 C2 0.004(3) 0.016(2) 0.012(2) 0.007(2) 0.002(3) 0.001(2) O1 0.076(7) 0.021(3) 0.041(9) 0.007(4) 0.034(8) 0.007(4) C4 0.037(6) 0.015(3) 0.012(3) 0.007(3) 0.007(4) 0.000(3) C12 0.032(5) 0.018(2) 0.021(3) 0.013(3) 0.012(4) 0.009(3) C11 0.029(5) 0.017(2) 0.022(3) 0.013(3) 0.012(4) 0.008(3) C15 0.025(5) 0.015(2) 0.012(2) 0.008(2) 0.001(3) 0.002(2) C5 0.020(4) 0.016(2) 0.010(3) 0.006(3) 0.000(3) 0.001(3) C9 0.036(6) 0.016(2) 0.012(3) 0.007(2) 0.005(4) 0.001(3) C16 0.020(4) 0.016(2) 0.011(2) 0.007(2) -0.001(3) 0.000(3) C14 0.028(5) 0.021(2) 0.021(4) 0.014(3) 0.014(4) 0.008(3) C3 0.028(5) 0.015(3) 0.012(3) 0.007(3) 0.005(4) 0.001(3) C13 0.034(5) 0.020(3) 0.021(3) 0.014(3) 0.013(4) 0.009(3) C6 0.045(7) 0.023(3) 0.011(3) 0.008(3) 0.006(4) 0.006(4) C1 0.027(5) 0.018(2) 0.013(2) 0.009(2) 0.006(3) 0.004(3) C8 0.033(6) 0.023(3) 0.012(3) 0.008(3) 0.005(4) 0.005(4) C10 0.024(5) 0.019(3) 0.021(3) 0.012(3) 0.011(4) 0.007(3) C7 0.059(8) 0.023(3) 0.012(4) 0.008(3) 0.010(5) 0.006(4) C17 0.040(6) 0.021(2) 0.021(4) 0.003(3) 0.007(5) 0.002(3) 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 119.6(14) C15 C2 C1 118.1(10) C3 C2 C1 122.3(12) C5 C4 H4 118.2 C3 C4 H4 118.2 C3 C4 C5 123.5(11) C15 C12 C11 117.7(15) C13 C12 C11 122.0(11) C13 C12 C15 120.3(15) C12 C11 H11 118.8 C10 C11 C12 122.3(10) C10 C11 H11 118.8 C2 C15 C12 121.2(15) C2 C15 C16 118.9(10) C16 C15 C12 119.8(13) C4 C5 C16 116.3(13) C4 C5 C6 122.5(10) C16 C5 C6 121.2(13) C8 C9 C16 118.6(11) C8 C9 C10 120.8(14) C10 C9 C16 120.6(15) C15 C16 C5 121.3(13) C15 C16 C9 119.8(10) C9 C16 C5 118.6(14) C13 C14 H14 119.8 C1 C14 H14 119.8 C1 C14 C13 120.4(15) C2 C3 H3 119.9 C4 C3 C2 120.2(14) C4 C3 H3 119.9 C12 C13 C14 122.1(11) C12 C13 H13 119.0 C14 C13 H13 119.0 C5 C6 H6 120.8 C7 C6 C5 118.3(12) C7 C6 H6 120.8 C14 C1 C2 117.8(13) C17 C1 C2 124.7(10) C17 C1 C14 117.4(15) C9 C8 H8 118.5 C9 C8 C7 122.9(14) C7 C8 H8 118.5 C11 C10 C9 119.6(14) C11 C10 H10 120.2 C9 C10 H10 120.2 C6 C7 C8 120.2(15) C6 C7 H7 119.9 C8 C7 H7 119.9 O1 C17 C1 134.6(19) O1 C17 H17 112.7 C1 C17 H17 112.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C2 C15 1.386(18) C2 C3 1.464(15) C2 C1 1.49(2) O1 C17 1.240(14) C4 H4 0.9300 C4 C5 1.43(2) C4 C3 1.30(2) C12 C11 1.45(2) C12 C15 1.433(15) C12 C13 1.33(3) C11 H11 0.9300 C11 C10 1.35(3) C15 C16 1.41(2) C5 C16 1.434(15) C5 C6 1.44(2) C9 C16 1.419(19) C9 C8 1.38(2) C9 C10 1.416(15) C14 H14 0.9300 C14 C13 1.41(2) C14 C1 1.409(14) C3 H3 0.9300 C13 H13 0.9300 C6 H6 0.9300 C6 C7 1.36(2) C1 C17 1.38(2) C8 H8 0.9300 C8 C7 1.431(17) C10 H10 0.9300 C7 H7 0.9300 C17 H17 0.9300 loop_ _diffrn_oxdiff_twin_id _diffrn_oxdiff_twin_ratio _diffrn_oxdiff_twin_reflns_isolated _diffrn_oxdiff_twin_reflns_overlapped 1 0.7013 2638 98 2 0.2987 2484 98 loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.741(8) 2 0.259(8) _cod_database_fobs_code 2108398