#------------------------------------------------------------------------------ #$Date: 2020-01-31 02:29:29 +0200 (Fri, 31 Jan 2020) $ #$Revision: 247395 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557195.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_1557195 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 triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 86.684(5) _cell_angle_beta 87.090(5) _cell_angle_gamma 88.848(5) _cell_formula_units_Z 2 _cell_length_a 5.9457(3) _cell_length_b 7.8815(5) _cell_length_c 14.0822(8) _cell_measurement_reflns_used 3019 _cell_measurement_temperature 296 _cell_measurement_theta_max 30.0640 _cell_measurement_theta_min 2.5950 _cell_volume 657.85(7) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'Yadokari-XG (Wakita, Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296 _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Rigaku Saturn 70 CCD area detector' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_av_unetI/netI 0.0662 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 8859 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.496 _diffrn_reflns_theta_min 2.895 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.79727 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Blue _exptl_crystal_density_diffrn 1.284 _exptl_crystal_description Platelet _exptl_crystal_F_000 268 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.161 _refine_diff_density_min -0.152 _refine_diff_density_rms 0.034 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 2996 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.1123 _refine_ls_R_factor_gt 0.0583 _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^)+(0.0670P)^2^+0.0136P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1269 _refine_ls_wR_factor_ref 0.1522 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1753 _reflns_number_total 2996 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp9b11214_si_003.cif _cod_data_source_block BiAz2_rt_20180921 _cod_database_code 1557195 _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 0.988 _shelx_estimated_absorpt_t_max 0.998 _oxdiff_exptl_absorpt_empirical_full_min 0.899 _oxdiff_exptl_absorpt_empirical_full_max 1.693 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _shelx_res_file ; BiAz2_rt.res created by SHELXL-2014/7 TITL BiAz2_rt_a.res in P-1 REM Yadorkari-X generated CELL 0.71073 5.9457 7.8815 14.0822 86.6840 87.0900 88.8480 ZERR 2.0 0.0003 0.0005 0.0008 0.0050 0.0050 0.0050 LATT 1 REM SPGR P-1 triclinic SFAC C H UNIT 40 28 SIZE 0.16 0.08 0.03 TEMP 23.0 L.S. 50 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H OMIT -10.000000 55.000000 OMIT 0 0 1 OMIT 0 0 2 OMIT 0 -1 1 OMIT 0 1 0 OMIT 0 -2 1 OMIT 0 2 0 OMIT -1 1 4 OMIT -1 1 1 WGHT 0.067000 0.013600 FVAR 4.00150 C1 1 0.003379 0.024431 0.548360 11.00000 0.04730 0.03995 = 0.05590 0.00342 -0.00521 0.00074 C2 1 -0.161617 -0.008612 0.621862 11.00000 0.04299 0.04583 = 0.06637 0.00184 -0.00597 -0.00383 AFIX 43 H2 2 -0.295506 -0.064763 0.615205 11.00000 -1.20000 AFIX 0 C3 1 -0.095955 0.054278 0.705018 11.00000 0.04313 0.03965 = 0.05876 0.00301 -0.00360 0.00354 C4 1 -0.209440 0.041519 0.793176 11.00000 0.04908 0.05037 = 0.06309 0.00348 0.00062 0.00193 AFIX 43 H4 2 -0.347719 -0.011882 0.794491 11.00000 -1.20000 AFIX 0 C5 1 -0.148974 0.095829 0.879381 11.00000 0.06325 0.06475 = 0.05808 0.00370 0.00593 0.00388 AFIX 43 H5 2 -0.249934 0.072058 0.930824 11.00000 -1.20000 AFIX 0 C6 1 0.043675 0.181668 0.899419 11.00000 0.07246 0.06216 = 0.05832 -0.00464 -0.00800 0.00960 AFIX 43 H6 2 0.053029 0.207633 0.962669 11.00000 -1.20000 AFIX 0 C7 1 0.222430 0.233915 0.839720 11.00000 0.06327 0.05429 = 0.06354 -0.00615 -0.01354 -0.00008 AFIX 43 H7 2 0.333832 0.291555 0.868107 11.00000 -1.20000 AFIX 0 C8 1 0.259351 0.212687 0.743648 11.00000 0.04985 0.04743 = 0.06581 -0.00048 -0.00482 -0.00351 AFIX 43 H8 2 0.392842 0.257276 0.716454 11.00000 -1.20000 AFIX 0 C9 1 0.126007 0.134451 0.681906 11.00000 0.04475 0.03845 = 0.05688 0.00033 -0.00524 0.00141 C10 1 0.175672 0.113279 0.586803 11.00000 0.04402 0.04673 = 0.06041 0.00176 -0.00202 -0.00563 AFIX 43 H10 2 0.304698 0.152238 0.552999 11.00000 -1.20000 AFIX 0 C11 1 0.504890 0.524368 0.548420 11.00000 0.04789 0.04102 = 0.05617 0.00607 0.00001 -0.00162 C12 1 0.338340 0.618045 0.598460 11.00000 0.04828 0.04683 = 0.06225 0.00416 -0.00578 0.00545 AFIX 43 H12 2 0.205618 0.661243 0.573577 11.00000 -1.20000 AFIX 0 C13 1 0.402447 0.635881 0.690165 11.00000 0.04363 0.04094 = 0.05654 0.00319 0.00004 -0.00118 C14 1 0.277718 0.715771 0.761147 11.00000 0.05170 0.04511 = 0.06995 -0.00341 0.00517 0.00052 AFIX 43 H14 2 0.142245 0.765572 0.742981 11.00000 -1.20000 AFIX 0 C15 1 0.326378 0.731625 0.854610 11.00000 0.06779 0.05334 = 0.06648 -0.00844 0.00909 -0.00158 AFIX 43 H15 2 0.219818 0.791214 0.890817 11.00000 -1.20000 AFIX 0 C16 1 0.512214 0.671028 0.902124 11.00000 0.07760 0.06144 = 0.06008 -0.00465 -0.00010 -0.00531 AFIX 43 H16 2 0.510491 0.693071 0.966328 11.00000 -1.20000 AFIX 0 C17 1 0.700404 0.582481 0.868435 11.00000 0.07192 0.05877 = 0.06381 0.00149 -0.01829 -0.00433 AFIX 43 H17 2 0.807423 0.554351 0.912903 11.00000 -1.20000 AFIX 0 C18 1 0.750487 0.530490 0.778085 11.00000 0.05053 0.05166 = 0.06518 0.00230 -0.00894 -0.00117 AFIX 43 H18 2 0.888560 0.474392 0.769724 11.00000 -1.20000 AFIX 0 C19 1 0.625403 0.549499 0.697875 11.00000 0.04557 0.04010 = 0.05842 0.00271 -0.00243 -0.00377 C20 1 0.679878 0.486067 0.609830 11.00000 0.04320 0.04731 = 0.06159 0.00266 0.00030 0.00109 AFIX 43 H20 2 0.812171 0.427103 0.593823 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM BiAz2_rt_a.res in P-1 REM R1 = 0.0583 for 1753 Fo > 4sig(Fo) and 0.1123 for all 2996 data REM 181 parameters refined using 0 restraints END WGHT 0.0670 0.0136 REM Highest difference peak 0.161, deepest hole -0.152, 1-sigma level 0.034 Q1 1 0.3936 0.4943 0.6022 11.00000 0.05 0.16 Q2 1 0.4545 0.2758 0.8560 11.00000 0.05 0.14 Q3 1 0.1524 0.6946 0.9024 11.00000 0.05 0.14 Q4 1 0.7227 0.5832 0.7142 11.00000 0.05 0.13 Q5 1 0.0069 0.1197 0.6995 11.00000 0.05 0.13 Q6 1 0.6213 0.4952 0.7467 11.00000 0.05 0.13 Q7 1 0.7738 0.5470 0.7027 11.00000 0.05 0.13 Q8 1 0.0756 0.7132 0.7417 11.00000 0.05 0.13 Q9 1 0.3845 0.1569 0.9040 11.00000 0.05 0.13 Q10 1 -0.1600 0.0847 0.7241 11.00000 0.05 0.12 Q11 1 0.1963 0.1103 0.7219 11.00000 0.05 0.12 Q12 1 0.9439 0.5786 0.8763 11.00000 0.05 0.12 Q13 1 0.4609 0.5366 0.4068 11.00000 0.05 0.12 Q14 1 0.4556 0.8452 0.6200 11.00000 0.05 0.12 Q15 1 0.4017 0.7228 0.7340 11.00000 0.05 0.12 Q16 1 0.0290 0.0799 0.7161 11.00000 0.05 0.11 Q17 1 0.4219 0.2560 0.6796 11.00000 0.05 0.11 Q18 1 -0.0785 0.1191 0.9795 11.00000 0.05 0.11 Q19 1 0.1209 0.2056 0.7209 11.00000 0.05 0.11 Q20 1 0.3609 0.4628 0.4397 11.00000 0.05 0.11 ; _shelx_res_checksum 87219 _shelx_hkl_file ; 0 0 -1-5.96021 3.71516 1 0 0 1 0.60449 3.76733 3 0 0 2-8.77074 5.68941 2 0 0 -2-11.7269 6.05385 4 0 0 -3 3236.25 66.9652 4 0 0 -3 3117.69 60.5362 2 0 0 3 3239.96 66.8128 4 0 0 -3 3075.45 74.3700 3 0 0 3 3200.78 73.0200 1 0 0 3 3246.38 61.5643 2 0 0 4 17200.4 193.923 1 0 0 -4 16936.0 162.037 2 0 0 -4 17294.6 174.447 4 0 0 -4 17235.9 199.710 3 0 0 4 17035.4 160.961 2 0 0 -5 1699.92 63.3915 4 0 0 5 1650.11 70.6588 1 0 0 -5 1626.01 72.7072 3 0 0 5 1647.00 58.1615 2 0 0 6 9806.35 152.895 2 0 0 -6 9720.65 162.862 4 0 0 -6 9601.74 187.247 3 0 0 6 9746.20 185.312 1 0 0 7 7740.63 146.498 2 0 0 -7 7624.40 180.638 3 0 0 7 7960.44 182.238 1 0 0 -7 7582.22 155.644 4 0 0 -8 69.6470 23.0127 4 0 0 8 90.5175 24.2376 2 0 0 8 59.0331 28.6094 1 0 0 -8 102.477 33.5310 3 0 0 9 1170.96 66.4814 2 0 0 -9 1023.86 80.1503 3 0 0 9 1151.65 83.2425 1 0 0 -9 1226.83 72.5578 4 0 0 10 1388.71 79.0994 2 0 0 10 1315.08 92.8916 1 0 0 -10 1157.71 89.9169 3 0 0 -10 1315.17 80.3179 4 0 0 -11 875.911 70.2247 4 0 0 11 700.916 75.0757 1 0 0 11 843.615 65.7037 2 0 0 -11 796.994 83.9237 3 0 0 12 580.246 72.3292 1 0 0 12 726.857 64.5838 2 0 0 -12 528.563 72.4880 3 0 0 -12 602.429 62.1085 4 0 0 -13 1002.96 100.226 3 0 0 13 1113.58 81.7595 2 0 0 -13 966.975 82.5015 4 0 0 13 1109.76 103.633 1 0 0 14 294.924 48.2555 2 0 0 14 175.160 50.7362 1 0 0 -14 203.026 57.8474 3 0 0 -14 244.071 47.8047 4 0 0 15 46.1471 48.9198 1 0 0 -15 40.5630 36.5725 3 0 0 -15 27.4074 29.7024 4 0 0 16-29.5972 45.1413 1 0 0 -16 45.8396 44.7344 3 0 0 17 9.66397 44.2507 1 0 0 -17 53.2295 52.7033 3 0 0 -18 41.3510 55.5827 3 0 0 18 37.9682 45.8702 1 0 0 -19 57.2675 60.7001 3 0 0 19-118.903 68.3683 1 0 1 -18-7.58502 48.1506 3 0 -1 18-13.0570 46.1388 1 0 1 -17 3.17324 44.0082 3 0 -1 17 65.7079 56.1409 1 0 1 -16 22.7664 40.5794 3 0 1 -16-41.7420 37.7809 4 0 -1 16 6.18473 39.0636 1 0 1 -15 19.0026 36.3574 4 0 -1 15-54.7262 46.5831 1 0 1 -15-99.4402 53.7657 3 0 1 -14 143.622 53.0138 3 0 1 -14 128.419 47.3395 4 0 -1 14 19.6054 37.9638 1 0 -1 13 637.013 82.4905 1 0 1 -13 468.587 66.6487 4 0 1 -13 499.118 75.1505 3 0 1 -12 411.132 64.2380 3 0 -1 12 454.239 46.5452 2 0 1 -12 463.450 59.6820 4 0 -1 12 412.780 68.2944 1 0 1 -11 635.987 72.3050 3 0 -1 11 730.861 79.6207 1 0 1 -11 589.076 65.4888 4 0 -1 11 671.268 51.7224 2 0 1 -10 45.1512 26.2077 4 0 -1 10 78.5920 35.0440 1 0 1 -10 91.3057 33.6766 3 0 -1 10 103.424 24.4807 2 0 -1 9 95.9921 34.8577 1 0 1 -9 79.0975 31.6415 3 0 1 -9 93.6328 28.8666 4 0 -1 9 99.8326 20.5703 2 0 -1 8 300.940 42.7887 1 0 1 -8 308.148 41.5932 4 0 1 -8 304.264 44.1429 3 0 -1 8 356.185 31.1679 2 0 -1 7 515.800 51.8754 1 0 -1 7 544.875 35.0039 2 0 1 -7 628.100 56.3921 3 0 1 -7 498.282 47.8544 4 0 -1 6 637.108 33.5430 2 0 1 -6 616.669 32.0856 2 0 1 -6 628.176 50.7846 4 0 -1 6 598.427 51.2147 1 0 1 -6 733.358 54.4420 3 0 1 -5 59.3548 22.2783 4 0 1 -5 15.1679 8.58429 2 0 1 -5-2.39976 19.2381 3 0 -1 5 53.3556 21.5226 1 0 -1 5 25.0406 9.90857 2 0 1 -4-6.07059 18.2495 3 0 -1 4 7.61737 7.77562 2 0 1 -4-6.57670 7.36820 2 0 1 -4 21.8687 16.2926 4 0 -1 4-22.2714 20.0290 1 0 1 -3 10.7083 15.8739 4 0 -1 3-2.30308 15.7165 1 0 1 -3 20.3980 15.5603 3 0 1 -2 105.523 17.8285 4 0 -1 2 78.9912 18.3923 4 0 1 -2 101.238 17.0668 1 0 1 -2 106.449 17.1857 3 0 -1 2 93.5407 16.8134 3 0 -1 2 110.520 18.1733 1 0 1 -1 9.16719 9.07384 1 0 1 -1 25.1355 9.41144 3 0 -1 1 19.4971 10.9042 4 0 -1 1-8.36810 5.48978 1 0 -1 1 22.5228 10.7050 3 0 1 -1 2.67768 8.42721 4 0 -1 0 38.0334 8.01225 2 0 1 0 41.9087 8.29191 4 0 1 0 18.8732 8.12595 3 0 -1 0 26.3317 8.59865 3 0 -1 0 17.8199 7.02995 4 0 1 0 39.5234 7.84931 2 0 -1 -1 8.87536 6.74091 3 0 -1 -1 77.3751 10.1786 1 0 1 1 68.1514 12.3527 3 0 -1 -1 63.4201 12.1816 2 0 1 1-24.2723 9.57403 2 0 1 1 64.4736 10.2579 1 0 1 2-1.64973 12.6451 3 0 -1 -2 6.76843 11.0638 1 0 1 2 14.8748 11.9596 2 0 -1 -2 37.6852 15.2638 3 0 -1 -2 8.10926 12.7133 2 0 1 2 5.79134 11.9058 1 0 1 3-10.6863 13.9282 1 0 -1 -3 16.1228 7.58848 4 0 1 3-5.03665 14.3073 2 0 1 3 0.75914 7.19350 4 0 -1 -3 4.00754 16.4696 3 0 1 4-1.40210 16.6214 1 0 1 4 8.47380 9.16421 4 0 -1 -4 12.0570 10.9764 4 0 -1 -4-22.2275 20.7659 3 0 1 4 16.9742 15.8905 2 0 1 5 9.31308 17.0047 1 0 -1 -5-21.2181 20.8638 3 0 1 5-6.20111 11.0527 4 0 -1 -5 6.19668 10.9902 4 0 1 5 24.8143 18.8185 2 0 1 6-7.11047 18.4589 2 0 -1 -6-4.85392 23.7549 3 0 1 6 7.71934 19.5431 1 0 -1 -6-19.7226 15.1359 4 0 -1 -7 25.6593 15.2104 4 0 1 7 14.5275 19.0096 2 0 -1 -7 40.4123 28.3835 3 0 -1 -8 25.6077 15.0883 4 0 1 8-5.93650 20.6129 2 0 -1 -8-11.9332 32.7536 3 0 1 8 22.5641 26.2606 1 0 -1 -9 23.6988 14.6651 4 0 -1 -9 2.43210 30.5536 3 0 1 9 43.2237 24.2021 2 0 1 9 41.6795 23.3107 1 0 1 10 65.3670 30.8966 1 0 1 10 90.0183 27.6488 2 0 -1 -10 96.2630 35.1490 3 0 -1 -10 83.1176 22.6220 4 0 1 11 201.577 41.1483 2 0 1 11 176.278 41.4653 1 0 -1 -11 284.018 58.4345 3 0 -1 -11 257.644 35.9819 4 0 1 12 216.909 45.0940 2 0 -1 -12 187.518 34.3381 4 0 -1 -12 163.378 51.2693 3 0 1 12 108.034 38.2628 1 0 -1 -13 46.3379 40.5348 3 0 -1 -13 127.473 35.8532 4 0 1 13 57.2056 35.5340 1 0 1 13 114.631 41.4510 2 0 1 14 35.7628 42.3996 1 0 -1 -14 23.9903 38.0550 3 0 -1 -14-0.96286 23.5826 4 0 1 14 10.5499 27.9585 2 0 1 15 63.4837 39.1840 1 0 1 15-20.8828 34.4341 2 0 -1 -15-0.26039 41.2104 3 0 1 16-28.2284 38.9731 1 0 -1 -16 20.7036 44.9444 3 0 -1 -17-61.7893 53.8841 3 0 1 17 48.9070 46.6192 1 0 1 18 73.7817 57.4797 1 0 -1 -18 34.4737 52.2035 3 0 1 19 134.207 64.9897 1 0 -1 -19 47.4389 58.8522 3 0 2 -18 114.371 60.5365 3 0 -2 18 19.8763 43.6194 1 0 -2 18 162.553 67.7351 4 0 -2 17 0.64025 44.2533 1 0 2 -17-16.6615 40.8473 3 0 2 -16 71.5358 44.7572 3 0 -2 16 135.519 61.9322 1 0 2 -16 81.6496 44.5192 4 0 2 -15 125.079 50.3101 4 0 2 -15 110.489 49.1510 3 0 -2 15 171.201 57.8105 1 0 -2 14-51.8903 38.6698 1 0 2 -14 32.2920 35.1801 4 0 2 -14 6.68586 37.7241 3 0 2 -13 99.7711 46.6420 4 0 2 -13 76.9168 35.3363 3 0 -2 13 67.5385 42.4091 1 0 2 -12 1647.42 120.017 3 0 2 -12 1705.55 119.687 4 0 -2 12 1605.29 119.443 1 0 2 -11 366.463 57.8431 3 0 2 -11 448.260 61.1446 4 0 -2 11 475.059 67.0466 1 0 2 -10 75.2782 16.3384 2 0 -2 10 95.5361 37.4987 1 0 2 -10 130.065 39.7613 3 0 2 -10 89.3352 31.6988 4 0 2 -9 2513.92 124.504 4 0 2 -9 2483.83 122.779 3 0 -2 9 2611.78 124.920 1 0 2 -9 2666.35 69.7011 2 0 2 -8 1145.48 81.2556 3 0 2 -8 1333.43 44.0638 2 0 -2 8 1401.84 87.9701 1 0 2 -8 1246.04 40.5487 2 0 2 -8 1209.74 84.0035 4 0 2 -7-3.90738 24.1160 4 0 2 -7 14.7226 6.62809 2 0 2 -7 2.86100 6.48755 2 0 -2 7-14.5053 20.8577 1 0 2 -7 5.20768 20.9767 3 0 2 -6 5890.76 153.274 3 0 -2 6 6208.80 154.037 1 0 2 -6 5841.11 160.790 4 0 -2 5 2406.71 91.8465 1 0 2 -5 2211.33 94.4455 4 0 2 -5 2484.76 94.2608 3 0 2 -4 1342.71 69.7110 4 0 -2 4 1581.13 69.5406 1 0 2 -4 1465.71 67.3772 3 0 2 -3 962.159 51.1758 3 0 -2 3 1045.98 51.8018 1 0 2 -3 872.546 53.5127 4 0 2 -2 1047.47 48.4885 3 0 2 -2 966.215 50.4829 4 0 -2 2 1057.61 46.5938 1 0 -2 2 1034.34 25.4449 2 0 2 -2 962.318 25.3119 2 0 -2 1 21.2530 19.1419 1 0 2 0 13677.7 138.408 2 0 -2 0 13933.4 142.310 1 0 2 0 13899.0 149.645 4 0 -2 0 14091.2 140.912 2 0 -2 0 13976.2 145.224 4 0 2 0 13708.2 160.523 3 0 -2 -1 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50.0530 2 1 -4 -17-56.5048 54.1780 3 1 -4 -16-30.4847 45.0916 2 -1 4 16-47.3390 48.5431 1 1 -4 -16 30.5255 50.6342 3 1 -4 -15 16.2395 48.7144 3 -1 4 15 43.8383 38.3184 1 -1 4 14-65.8384 42.7699 1 1 -4 -14 56.2736 48.4689 3 -1 4 14 27.4948 40.7929 2 1 -4 -13 36.0863 47.2993 3 -1 4 13 26.8047 41.5666 2 -1 4 13 5.54622 29.5288 1 -1 4 12 26.6706 39.3249 1 -1 4 12-0.90829 33.0638 2 1 -4 -12 13.0638 43.9168 3 1 -4 -11 1669.92 123.188 3 -1 4 11 1847.25 132.222 2 -1 4 11 1545.84 114.794 1 -1 4 10 74.7748 42.8466 2 1 -4 -10 76.6152 41.9206 3 -1 4 10 65.1690 34.7410 1 -1 4 9 3752.46 174.183 2 -1 4 9 3282.79 152.293 1 1 -4 -9 3530.02 152.978 3 -1 4 8 11.3374 30.2088 2 1 -4 -8-21.9100 32.7023 3 -1 4 8 34.1368 29.1993 1 -1 4 7 430.921 60.7944 2 1 -4 -7 492.925 54.9602 3 -1 4 7 496.783 60.0111 1 -1 4 6 1229.17 92.3254 2 -1 4 6 1243.31 84.7779 1 1 -4 -6 1253.94 78.7448 3 -1 4 5 1994.12 101.278 1 1 -4 -5 2035.63 92.0330 3 -1 4 5 1968.02 107.911 2 1 -4 -4 530.373 46.5185 3 -1 4 4 450.637 50.7957 1 1 -4 -4 400.021 20.3229 4 -1 4 4 504.252 54.1500 2 1 -4 -4 405.597 21.1590 4 -1 4 3 2799.77 117.686 2 1 -4 -3 2692.73 68.4042 4 1 -4 -3 2909.44 98.9326 3 -1 4 3 2818.08 68.0983 4 -1 4 3 2950.37 118.507 1 1 -4 -2 953.864 55.3559 3 -1 4 2 1055.18 73.6028 1 -1 4 2 875.287 63.6933 2 -1 4 2 1043.55 49.0582 4 1 -4 -1 14.4327 15.6370 3 -1 4 1 18.3333 15.1810 4 1 -4 0 10997.9 193.367 2 -1 4 0 10976.0 190.132 4 -1 4 0 10999.3 175.591 3 -1 4 -1 6072.93 131.691 3 1 -4 1 6199.60 135.671 2 -1 4 -1 6182.52 153.516 4 -1 4 -2 31692.8 370.739 4 1 -4 2 31418.0 284.351 2 1 -4 2 31551.7 379.348 1 -1 4 -2 31703.5 302.204 3 -1 4 -3 158.325 25.3162 3 -1 4 -3 161.663 35.9370 4 1 -4 3 128.607 29.2503 1 1 -4 3 142.827 20.1064 2 -1 4 -4 384.388 38.9289 3 1 -4 4 371.123 27.2674 2 1 -4 4 384.812 48.0468 1 -1 4 -4 316.302 49.3837 4 -1 4 -5 201.607 42.2992 4 -1 4 -5 270.217 36.2825 3 1 -4 5 223.071 18.4095 2 1 -4 5 194.245 16.1961 2 1 -4 5 222.848 38.8934 1 1 -4 6 1424.65 93.4796 1 -1 4 -6 1653.29 86.9539 3 -1 4 -6 1324.54 95.9465 4 -1 4 -7 92.6208 34.3524 4 1 -4 7 157.348 42.2970 1 -1 4 -7 118.294 29.9864 3 1 -4 8 37.8023 31.1214 1 -1 4 -8 58.5176 36.5593 4 -1 4 -8 38.4874 24.7700 3 1 -4 9 403.117 59.9460 1 -1 4 -9 276.128 53.7342 4 -1 4 -9 385.063 54.2703 3 1 -4 10-6.49198 31.6069 1 -1 4 -10 12.0852 25.8803 3 -1 4 -10-35.6838 37.6458 4 -1 4 -11 83.4887 35.6526 3 -1 4 -11 91.7115 48.6418 4 1 -4 11 66.2152 38.7946 1 -1 4 -12 358.913 69.0532 4 1 -4 12 288.323 61.9687 1 -1 4 -12 347.556 61.4095 3 -1 4 -13 5.91014 34.3464 4 1 -4 13-16.0356 43.5913 1 -1 4 -13-23.1827 33.0929 3 1 -4 14 51.7745 41.9322 1 -1 4 -14 15.4389 48.9402 4 -1 4 -14 67.7361 38.3203 3 1 -4 15 36.3031 42.0561 1 -1 4 -15 20.9091 35.3333 3 -1 4 -15-47.5716 44.7121 4 -1 4 -16-17.6107 40.2513 3 -1 4 -16-9.44532 50.7499 4 1 -4 16 2.26373 47.5678 1 1 -4 17 44.6900 45.2907 1 -1 4 -17-53.2358 53.4187 4 -1 4 -17-45.6943 46.6602 3 -1 4 -18-2.54182 46.3767 3 1 -3 -18-13.0468 55.5574 3 1 -3 -18-73.5375 54.7566 2 -1 3 18 76.7294 51.5449 1 -1 3 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115.816 2 -1 3 4 3139.28 112.971 1 1 -3 -4 2921.80 97.1836 3 -1 3 3 181.752 32.0193 2 -1 3 3 134.129 14.1558 4 1 -3 -3 136.229 14.0992 4 1 -3 -3 108.816 24.2003 3 -1 3 3 129.260 28.2714 1 -1 3 2 899.276 60.2401 1 -1 3 2 879.228 56.8591 2 -1 3 2 838.063 37.7326 4 1 -3 -2 897.570 39.3449 4 1 -3 -2 812.509 43.7801 3 -1 3 1 641.620 38.6164 4 -1 3 1 679.800 58.7199 1 1 -3 -1 628.942 36.5381 3 1 -3 -1 624.900 45.9737 2 -1 3 0 277.001 30.1196 4 1 -3 0 292.098 31.8259 2 -1 3 0 258.703 24.2394 3 -1 3 -1 27636.6 232.616 3 -1 3 -1 27959.2 290.150 4 1 -3 1 27467.4 254.565 2 -1 3 -2 6016.50 147.855 4 1 -3 2 6039.36 151.111 1 -1 3 -2 5949.24 109.506 3 1 -3 2 5652.82 108.199 2 1 -3 3 252.236 23.0504 2 1 -3 3 273.852 38.2343 1 -1 3 -3 269.407 27.3023 3 -1 3 -3 351.226 44.7233 4 -1 3 -4 180.291 36.4900 4 1 -3 4 249.510 37.2897 1 1 -3 4 200.952 18.2962 2 1 -3 4 236.951 20.2839 2 -1 3 -4 232.857 29.5080 3 -1 3 -5 556.083 45.9202 3 1 -3 5 532.818 26.0250 2 1 -3 5 636.204 57.2499 1 -1 3 -5 662.856 64.1276 4 -1 3 -5 544.837 26.9647 2 -1 3 -6 2243.95 47.3736 2 1 -3 6 2479.89 115.301 1 1 -3 6 2350.87 46.2253 2 -1 3 -6 2579.54 100.659 3 -1 3 -6 2261.12 117.064 4 1 -3 7 133.759 10.8732 2 1 -3 7 194.664 40.2103 1 -1 3 -7 222.754 37.2254 3 -1 3 -7 117.640 10.9848 2 -1 3 -7 111.889 36.6112 4 1 -3 8 91.1966 35.8367 1 -1 3 -8 56.9156 33.4853 4 -1 3 -8 53.4304 7.44543 2 1 -3 8 58.9456 7.53662 2 -1 3 -8 81.9719 27.6642 3 -1 3 -9 703.665 79.5921 4 -1 3 -9 820.654 71.1707 3 1 -3 9 790.993 77.5355 1 1 -3 10 1226.13 101.725 1 -1 3 -10 1154.37 88.8142 3 -1 3 -10 1217.74 102.733 4 -1 3 -11 57.8420 36.1022 4 1 -3 11 21.9240 31.1039 1 -1 3 -11 53.2167 33.0904 3 1 -3 12 941.399 95.4599 1 -1 3 -12 1084.21 94.7016 3 -1 3 -12 964.442 99.3134 4 -1 3 -13 413.552 68.4349 3 1 -3 13 415.348 70.2046 1 -1 3 -13 344.853 71.2089 4 -1 3 -14 200.535 55.7724 4 1 -3 14 194.899 58.1045 1 -1 3 -14 86.1954 45.0782 3 1 -3 15 36.8011 37.7465 1 -1 3 -15-4.54566 34.8300 3 -1 3 -15 118.977 53.2561 4 -1 3 -16-14.4489 44.9147 3 -1 3 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2 8 7.05791 10.5849 4 -1 2 8-6.82849 22.4011 1 -1 2 7 468.733 53.5542 2 -1 2 7 410.490 52.5507 1 1 -2 -7 403.886 48.1544 3 -1 2 7 458.767 27.3534 4 -1 2 7 422.908 26.5188 4 -1 2 6 494.597 52.2050 2 -1 2 6 477.664 24.0345 4 -1 2 6 470.744 24.6942 4 1 -2 -6 512.055 50.2263 3 -1 2 6 563.617 51.6348 1 1 -2 -5 1014.60 60.3215 3 -1 2 5 932.994 27.7461 4 -1 2 5 970.451 67.5356 2 -1 2 5 958.732 61.5284 1 -1 2 5 932.251 28.7201 4 1 -2 -4 1876.41 37.9195 4 -1 2 4 2027.67 84.7342 1 -1 2 4 1823.32 36.9121 4 1 -2 -4 2075.76 78.0078 3 -1 2 4 2043.64 85.8999 2 -1 2 3 572.334 22.8340 4 -1 2 3 648.299 48.6368 1 -1 2 3 598.419 46.1898 2 1 -2 -3 632.980 24.2033 4 1 -2 -3 601.349 38.8205 3 1 -2 -2 1586.28 51.8890 3 -1 2 2 1581.69 53.5144 3 1 -2 -2 1584.35 71.0939 2 1 -2 -2 1745.43 45.5510 4 -1 2 2 1620.32 42.0460 4 -1 2 2 1625.26 69.3834 1 -1 2 1 28771.3 283.446 1 -1 2 1 28969.3 191.818 3 1 -2 -1 29145.6 266.531 2 1 -2 0 7964.58 130.471 2 -1 2 0 7863.59 119.565 4 1 -2 0 7763.93 83.6066 3 1 -2 0 7898.16 84.4658 3 -1 2 -2 2804.99 68.5506 2 1 -2 2 2648.49 65.7693 2 -1 2 -2 2735.90 87.8944 4 -1 2 -2 2690.83 59.0970 3 1 -2 2 2782.65 92.4439 1 1 -2 2 2800.83 59.0333 3 -1 2 -3 6476.78 95.8915 2 -1 2 -3 6303.32 105.562 3 1 -2 3 6414.61 144.803 1 -1 2 -3 6318.26 144.985 4 1 -2 3 6292.55 95.5244 2 -1 2 -4 1271.55 41.9265 2 1 -2 4 1101.83 66.9139 1 -1 2 -4 1219.72 70.3166 4 1 -2 4 1205.32 40.9199 2 -1 2 -4 1193.71 53.2688 3 -1 2 -5 2786.39 62.0114 2 1 -2 5 2651.39 105.457 1 1 -2 5 2768.63 60.5800 2 -1 2 -5 2774.73 112.738 4 -1 2 -5 2773.68 91.3372 3 -1 2 -6 1045.52 63.6185 3 -1 2 -6 1006.90 39.7773 2 1 -2 6 960.567 70.1868 1 1 -2 6 1022.93 38.5226 2 -1 2 -6 947.692 72.2838 4 1 -2 7 2278.09 60.5161 2 -1 2 -7 2335.44 115.643 4 -1 2 -7 2380.40 99.8125 3 1 -2 7 2345.08 112.359 1 -1 2 -8 177.308 41.3090 4 1 -2 8 187.660 21.6249 2 1 -2 8 231.385 41.0764 1 -1 2 -8 180.773 37.4519 3 1 -2 9 1229.99 51.8423 2 1 -2 9 1161.80 89.2961 1 -1 2 -9 1132.36 89.5013 4 -1 2 -9 1112.79 79.9895 3 -1 2 -10 21.2296 26.3954 4 1 -2 10 76.7292 18.1920 2 -1 2 -10 24.4716 29.5823 3 1 -2 10 80.9470 35.4373 1 1 -2 11 411.719 62.8185 1 -1 2 -11 433.610 63.4071 4 -1 2 -11 308.361 51.4894 3 -1 2 -12 1341.14 107.369 3 1 -2 12 1217.82 106.967 1 -1 2 -12 1334.23 108.713 4 1 -2 13 264.966 59.3052 1 -1 2 -13 277.918 55.6174 4 -1 2 -13 198.876 53.5478 3 -1 2 -14 197.173 54.9254 3 1 -2 14 169.850 49.4104 1 -1 2 -14 244.816 59.0592 4 -1 2 -15 1.28785 37.7393 3 1 -2 15-49.9373 54.5776 1 -1 2 -15-8.20214 38.4255 4 -1 2 -16 30.9011 38.6427 3 1 -2 16 115.781 57.3991 1 -1 2 -16 63.6321 46.6095 4 1 -2 17 58.3014 50.5043 1 -1 2 -17-5.49167 40.2721 4 -1 2 -17-10.6354 44.2016 3 -1 2 -18 5.22251 43.6433 4 -1 2 -18-38.7879 49.7145 3 1 -2 18-45.3727 58.2724 1 -1 2 -19-97.6210 62.9715 3 -1 2 -19-52.7243 54.8850 4 -1 1 18 90.0463 54.4455 1 1 -1 -18-14.0703 44.8951 3 1 -1 -17 55.8218 51.3139 3 -1 1 17-3.27492 49.2244 1 1 -1 -16 50.3159 49.9168 3 -1 1 16-0.67476 40.0203 1 1 -1 -15 113.242 50.0176 3 1 -1 -15 130.947 44.7555 2 -1 1 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4 -1 1 4 157.230 30.6988 1 1 -1 -4 201.628 29.6165 3 -1 1 4 168.600 20.3189 4 1 -1 -4 130.922 17.2390 4 1 -1 -4 197.328 31.3412 2 -1 1 3 8450.42 144.795 1 1 -1 -3 8091.44 148.621 2 1 -1 -3 8446.21 96.6877 4 -1 1 3 8245.74 97.8544 4 1 -1 -3 8161.38 129.637 3 -1 1 2 2822.31 80.1081 1 1 -1 -2 2734.41 62.0642 3 -1 1 2 2535.29 61.0575 3 1 -1 -2 2720.10 78.0994 2 1 -1 -2 2700.86 55.8299 4 -1 1 2 2687.66 55.1265 4 -1 1 1 1896.19 67.5876 1 1 -1 -1 1957.04 42.0160 3 -1 1 1 1534.26 50.3964 4 -1 1 1 1814.35 40.2520 3 1 -1 -1 1910.66 62.4148 2 1 -1 -1 1657.86 49.3248 4 -1 1 -2 1051.29 39.6395 2 -1 1 -2 1084.22 50.4776 4 1 -1 2 1073.09 32.7219 3 -1 1 -2 1054.38 31.6602 3 1 -1 2 1070.27 51.9681 1 1 -1 2 998.587 40.4145 2 -1 1 -3 2124.71 57.2326 2 1 -1 3 2049.92 56.9942 3 -1 1 -3 1998.84 55.4069 3 1 -1 3 2069.16 74.1053 1 1 -1 3 2033.70 54.8057 2 -1 1 -3 1943.71 72.8416 4 -1 1 -4 7400.17 124.580 3 -1 1 -4 7489.40 107.850 2 1 -1 4 7431.81 149.050 1 1 -1 4 7021.20 106.311 2 -1 1 -4 7179.23 147.118 4 1 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1 20.1653 14.3609 2 -1 0 1 28.6009 12.8520 3 1 0 -1 37.2408 14.0318 4 -1 0 1 12.1550 11.7832 4 -1 0 1 24.6414 11.9678 1 1 0 -1 25.0532 14.7463 2 -1 0 0-4.14236 9.33952 1 1 0 0 18.4531 12.2319 1 -1 0 0 2.73587 8.33023 3 -1 0 0 28.5989 13.5225 2 -1 0 0 13.2982 12.7702 4 1 0 0 20.0771 14.0375 2 1 0 0 15.9749 13.0288 4 1 0 0-9.94968 7.43394 3 -1 0 -1 124.732 20.9401 4 -1 0 -1 134.402 18.5213 2 -1 0 -1 101.580 13.1325 3 1 0 1 95.3993 19.1544 4 1 0 1 120.829 18.7270 2 -1 0 -1 127.456 14.6673 3 1 0 2 508.421 31.0604 1 -1 0 -2 477.273 27.4754 3 -1 0 -2 512.600 33.4810 4 -1 0 -2 594.188 34.5200 1 -1 0 -2 514.442 32.0950 2 1 0 2 500.465 33.0026 2 1 0 2 593.577 30.6188 3 1 0 3 281.233 25.8482 2 1 0 3 314.346 28.5368 1 -1 0 -3 289.527 28.6267 4 -1 0 -3 263.628 24.6659 3 -1 0 -4 191.745 27.3360 3 1 0 4 171.362 26.3483 1 -1 0 -4 159.105 23.8968 4 1 0 4 214.008 25.2392 2 1 0 5 824.611 45.5380 2 -1 0 -5 770.985 49.7859 3 1 0 5 782.820 51.6682 1 -1 0 -5 779.002 49.0384 4 -1 0 -6 2975.99 104.329 3 1 0 6 3205.64 106.136 1 -1 0 -6 3263.20 104.580 4 1 0 6 3113.12 93.1235 2 1 0 7 24.0682 19.0478 2 -1 0 -7 15.0351 24.0467 3 1 0 7 7.41850 21.3397 1 -1 0 -7 20.3417 22.2143 4 1 0 8 1722.42 78.0090 2 1 0 8 1855.62 96.5537 1 -1 0 -8 1625.95 92.7064 3 -1 0 -8 1749.14 88.2103 4 -1 0 -9 255.797 40.9836 4 1 0 9 263.170 42.6849 1 -1 0 -9 271.262 46.1748 3 1 0 9 234.094 35.0937 2 -1 0 -10-9.39716 28.7474 3 1 0 10 23.0002 21.1668 2 -1 0 -10 29.1993 23.7855 4 1 0 10 28.6377 24.3613 1 -1 0 -11 2217.92 115.342 4 1 0 11 2387.60 106.470 2 1 0 11 2020.72 121.706 1 -1 0 -11 2087.01 122.421 3 1 0 12-10.5623 30.7708 1 -1 0 -12 82.7014 36.6252 4 -1 0 -12 33.1546 33.4913 3 1 0 12-6.95527 21.7373 2 1 0 13 667.016 63.8476 2 -1 0 -13 688.391 86.6050 3 1 0 13 629.504 83.2253 1 -1 0 -13 713.067 75.6964 4 -1 0 -14 30.0511 28.6399 4 1 0 14-2.57442 24.5601 2 1 0 14 1.09600 34.7761 1 -1 0 -14 97.9873 45.5766 3 1 0 15-32.8388 45.2885 1 -1 0 -15 0.25922 30.3895 4 -1 0 -16 63.6104 39.3849 4 -1 0 -16 81.3212 52.4321 3 1 0 16 36.1899 41.4587 1 1 0 17-18.1322 48.2593 1 -1 0 -17-37.6387 43.8771 3 -1 0 -18-26.0639 50.3362 3 1 0 18 5.47641 46.8461 1 1 0 19 81.2675 61.0290 1 -1 0 -19-11.0771 47.1439 3 -1 -1 18-58.2951 45.8877 1 1 1 -18-21.5877 47.3737 3 -1 -1 17 11.3687 46.8732 1 1 1 -17-59.7300 51.8748 3 -1 -1 16 37.4728 46.2586 1 -1 -1 16 71.3227 44.8753 4 1 1 -16 108.100 46.8439 3 1 1 -15-47.9208 48.4110 3 -1 -1 15-16.7205 42.5326 1 -1 -1 15 35.1656 35.8909 4 1 1 -14 269.157 63.6615 3 -1 -1 14 273.769 56.8089 4 -1 -1 14 185.822 53.3526 1 -1 -1 13 21.9654 30.6831 4 1 1 -13 9.56455 37.2953 3 -1 -1 13 10.7287 37.1078 1 1 1 -12 389.000 47.9093 2 -1 -1 12 299.795 60.9851 1 1 1 -12 319.431 63.6282 3 -1 -1 12 340.716 57.3712 4 -1 -1 11 58.2553 36.7691 1 -1 -1 11 133.263 38.7483 4 1 1 -11 81.8869 33.2483 3 1 1 -11 115.905 29.6941 2 -1 -1 10 41.8555 30.4336 4 1 1 -10 12.4811 18.8062 2 -1 -1 10 44.9201 26.7584 1 1 1 -10 29.3473 30.5625 3 -1 -1 9 2240.78 112.963 4 -1 -1 9 1972.86 108.627 1 1 1 -9 2071.85 115.115 3 1 1 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2026.81 46.8085 1 -1 -1 -2 2040.28 61.4289 4 1 1 2 1954.65 62.9298 2 1 1 2 1919.42 58.6358 4 -1 -1 -3 9765.43 148.572 3 1 1 3 9643.68 122.546 1 1 1 3 9596.76 152.827 2 -1 -1 -3 10041.5 134.682 4 -1 -1 -3 9523.09 125.930 1 -1 -1 -4-3.44612 17.2144 3 1 1 4-16.2764 15.1777 1 1 1 4-22.5418 17.0454 2 -1 -1 -4-4.56948 14.8626 4 -1 -1 -5 1722.92 64.7875 4 1 1 5 1675.98 71.2239 2 1 1 5 1484.82 64.4360 1 -1 -1 -5 1606.19 74.0473 3 1 1 6 9932.42 180.920 2 -1 -1 -6 9572.88 161.131 4 -1 -1 -6 9516.45 189.439 3 1 1 6 9542.98 176.760 1 -1 -1 -7 454.401 41.1018 4 1 1 7 442.333 44.2637 2 -1 -1 -7 473.406 52.2787 3 1 1 7 419.390 47.3855 1 1 1 8 352.378 42.0454 2 -1 -1 -8 323.892 37.2529 4 -1 -1 -8 270.077 45.9097 3 1 1 8 313.787 44.8347 1 -1 -1 -9 30.4641 19.0804 4 -1 -1 -9 33.4997 28.8724 3 1 1 9 22.1082 21.2922 2 1 1 9 68.8787 28.5689 1 1 1 10 3465.37 133.360 2 -1 -1 -10 2909.18 141.021 3 -1 -1 -10 3537.85 128.262 4 1 1 10 2796.91 132.640 1 1 1 11-5.62672 26.6798 1 -1 -1 -11 56.4756 41.3498 3 1 1 11 21.3926 24.0618 2 -1 -1 -11-21.5055 21.3989 4 1 1 12 1771.69 120.896 1 1 1 12 1942.47 108.030 2 -1 -1 -12 1952.33 105.814 4 -1 -1 -12 1749.41 122.730 3 1 1 13 1121.55 89.9056 2 -1 -1 -13 1109.01 108.021 3 1 1 13 1171.97 103.686 1 -1 -1 -13 1111.28 84.8865 4 1 1 14-18.9248 35.7405 1 -1 -1 -14-44.9583 31.3585 4 1 1 14 3.22831 27.9277 2 -1 -1 -14-7.12349 39.7464 3 -1 -1 -15 18.6035 45.7116 3 1 1 15 18.8252 31.2970 2 1 1 15-14.4876 41.6563 1 -1 -1 -16-9.86417 47.0355 3 1 1 16 18.8977 34.6489 2 1 1 16 13.5543 38.2864 1 1 1 17-57.7665 50.5379 1 -1 -1 -17 11.9031 42.9133 3 -1 -1 -18-18.3117 50.4170 3 1 1 18 9.86866 46.2951 1 1 1 19 140.010 64.1807 1 -1 -1 -19 117.744 64.5932 3 -1 -2 18 12.4608 49.8114 1 1 2 -18 76.7698 58.9845 3 -1 -2 17-70.7588 51.5294 4 -1 -2 17 32.1829 44.8413 1 1 2 -17-54.6161 48.8994 3 -1 -2 16 105.677 48.0283 4 -1 -2 16 7.99520 41.6169 1 1 2 -16 47.6293 45.3536 3 1 2 -15 73.9523 49.7057 3 -1 -2 15-1.88143 38.9610 1 -1 -2 15 62.7113 44.2277 4 -1 -2 14 1080.03 108.950 1 1 2 -14 1045.01 108.623 3 -1 -2 14 821.322 96.7426 4 -1 -2 13 61.7669 37.2371 1 1 2 -13 81.0634 37.5134 3 -1 -2 13 39.4265 36.3005 4 -1 -2 12 2870.53 155.379 1 -1 -2 12 2937.29 161.214 4 1 2 -12 2915.91 162.816 3 -1 -2 11 323.804 55.5773 1 -1 -2 11 327.159 59.7004 4 1 2 -11 389.802 63.8036 3 1 2 -10 47.5761 18.8300 2 1 2 -10 48.2238 33.3104 3 -1 -2 10 30.2430 27.2042 4 -1 -2 10 54.1801 34.9192 1 -1 -2 9 953.386 77.9927 1 -1 -2 9 903.926 78.9689 4 1 2 -9 808.099 77.9927 3 1 2 -9 920.475 48.7698 2 -1 -2 8 974.439 81.0406 4 1 2 -8 1053.28 48.1234 2 -1 -2 8 926.671 72.1776 1 1 2 -8 986.761 79.7441 3 1 2 -7 1820.20 101.718 3 1 2 -7 1835.79 58.0920 2 -1 -2 7 1798.48 91.6865 1 -1 -2 7 1648.37 96.5894 4 -1 -2 6 1180.93 78.8147 4 1 2 -6 1247.96 45.9874 2 1 2 -6 1204.84 44.9102 2 1 2 -6 1197.18 77.5574 3 -1 -2 6 1204.18 70.9347 1 1 2 -5 2335.17 101.210 3 -1 -2 5 2511.33 61.9634 2 1 2 -5 2339.32 58.8529 2 -1 -2 5 2447.67 90.4641 1 -1 -2 5 2466.86 104.826 4 -1 -2 4 573.304 42.5512 1 1 2 -4 580.569 49.4554 3 -1 -2 4 614.183 52.0743 4 1 2 -4 656.698 30.9647 2 -1 -2 4 691.762 32.0541 2 1 2 -3 9095.31 173.077 3 -1 -2 3 9284.49 179.774 4 -1 -2 3 9289.19 135.875 1 -1 -2 3 9349.79 115.875 2 1 2 -3 9381.41 112.868 2 -1 -2 2 24.2903 13.5731 1 1 2 -2 23.9262 14.6078 2 -1 -2 2 11.1117 11.6785 2 1 2 -2-3.88997 17.0838 3 -1 -2 2 1.91426 17.8809 4 1 2 -2 13.4913 11.6780 1 -1 -2 0 512.132 38.1978 4 1 2 0 390.271 37.0604 3 1 2 0 424.303 32.5352 2 1 2 1 23419.2 248.184 3 1 2 1 22904.0 225.656 2 -1 -2 -2 3014.87 94.1686 3 1 2 2 3213.77 89.9622 2 1 2 2 3349.06 52.4662 1 -1 -2 -2 3213.34 51.5927 1 -1 -2 -2 3446.33 81.8048 4 1 2 3 746.635 33.0226 1 -1 -2 -3 825.549 54.2895 3 -1 -2 -3 862.045 42.2758 4 1 2 3 789.535 51.2359 2 -1 -2 -3 824.296 35.1122 1 1 2 4 1826.11 60.8986 1 -1 -2 -4 1851.18 80.5451 3 -1 -2 -4 1862.97 64.2538 4 1 2 4 1680.70 80.0788 2 -1 -2 -5 1864.89 64.4946 4 1 2 5 1764.12 83.6762 2 1 2 5 1920.88 70.9707 1 -1 -2 -5 1858.70 86.8483 3 1 2 6 150.022 28.0272 1 -1 -2 -6 143.442 22.1496 4 -1 -2 -6 181.325 36.5411 3 1 2 6 140.550 30.0714 2 1 2 7 620.634 56.6523 2 -1 -2 -7 583.331 41.9308 4 1 2 7 549.179 49.1742 1 -1 -2 -7 629.329 58.4778 3 -1 -2 -8 11.9113 25.6912 3 1 2 8 18.3502 19.0254 1 1 2 8-36.4758 30.1690 2 -1 -2 -8-21.7029 18.8420 4 -1 -2 -9 1.98472 17.2406 4 1 2 9-15.3072 24.1428 1 1 2 9 10.1370 29.0212 2 -1 -2 -9 2.94663 28.8903 3 -1 -2 -10 0.12778 19.8315 4 -1 -2 -10 25.6753 32.3632 3 1 2 10-4.82933 24.1764 1 1 2 10 21.5457 24.8362 2 1 2 11 23.1521 26.6914 1 -1 -2 -11 13.6591 33.8007 3 1 2 11 8.30845 25.9174 2 -1 -2 -11-3.36859 19.3592 4 -1 -2 -12 22.8751 20.2752 4 1 2 12 71.0247 38.5084 1 1 2 12 44.6222 34.3053 2 -1 -2 -12-30.1404 36.6493 3 1 2 13 26.5634 33.3708 1 1 2 13 3.77571 29.3620 2 -1 -2 -13 0.82934 42.6330 3 -1 -2 -13 30.8843 27.9293 4 -1 -2 -14 49.4903 49.5548 3 1 2 14 1.51581 32.5158 2 1 2 14 10.4727 32.4742 1 1 2 15-22.8767 36.3198 2 1 2 15 57.3150 44.8723 1 -1 -2 -15-2.33396 52.4746 3 -1 -2 -16 29.0207 43.9868 3 1 2 16-0.54891 37.1567 2 1 2 16 24.9305 40.6865 1 1 2 17-21.7456 42.6601 1 -1 -2 -17-33.7978 54.6774 3 1 2 17-19.5151 38.8013 2 1 2 18 9.13138 41.7761 1 -1 -2 -18-23.3374 51.3148 3 1 2 19 15.3561 47.0226 1 -1 -3 18 6.71909 48.3415 4 -1 -3 18 33.1863 50.8242 1 -1 -3 17-67.9488 53.3353 1 1 3 -17 56.4744 52.1081 3 -1 -3 17-34.4012 47.6234 4 -1 -3 16-31.8797 49.8231 1 1 3 -16 73.3742 50.8869 3 -1 -3 16-13.3046 47.7607 4 -1 -3 15 145.408 49.4311 1 1 3 -15 93.4459 48.3926 3 -1 -3 15 188.841 61.1490 4 1 3 -14-34.9449 41.1921 3 -1 -3 14 43.9653 37.8456 4 -1 -3 13 94.2658 48.6757 4 1 3 -13 62.7322 39.6273 3 -1 -3 13 116.241 49.8770 1 -1 -3 12-30.2249 35.4786 1 -1 -3 12 20.4230 40.3642 4 1 3 -12 12.5231 35.1136 3 1 3 -11 137.589 44.9974 3 -1 -3 11 175.416 48.5289 1 -1 -3 11 136.417 46.0227 4 1 3 -10 1302.48 104.979 3 -1 -3 10 1331.32 109.941 4 -1 -3 10 1342.55 99.3148 1 -1 -3 9 53.6320 30.9815 1 1 3 -9 127.876 42.9784 3 -1 -3 9 25.6000 33.0386 4 -1 -3 8 424.750 61.9472 4 1 3 -8 349.410 19.0657 2 1 3 -8 439.484 59.9303 3 -1 -3 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152.569 23.8327 4 1 3 1 200.922 29.4126 2 1 3 1 176.740 29.1619 3 -1 -3 -2 1497.69 61.7093 4 1 3 2 1490.97 79.4239 3 1 3 2 1432.53 40.5447 1 -1 -3 -2 1468.51 37.4117 1 1 3 2 1487.60 73.3704 2 -1 -3 -3 215.144 33.7755 3 -1 -3 -3 174.474 22.8809 4 1 3 3 173.603 18.8143 1 1 3 3 185.679 32.1463 2 -1 -3 -3 217.294 20.2943 1 1 3 4 2129.30 66.6180 1 -1 -3 -4 2006.61 95.9976 3 -1 -3 -4 2135.52 70.5562 4 1 3 4 2080.50 91.4494 2 1 3 5 4307.67 139.867 2 -1 -3 -5 4550.42 102.794 4 1 3 5 4316.69 106.949 1 -1 -3 -5 4454.38 143.997 3 -1 -3 -6 975.641 73.2864 3 -1 -3 -6 1094.40 50.6614 4 1 3 6 1138.13 79.3600 2 1 3 6 1024.52 59.9950 1 1 3 7 195.602 33.3207 1 -1 -3 -7 205.971 24.2678 4 -1 -3 -7 201.050 40.5623 3 1 3 7 198.477 40.1116 2 1 3 8 18.3641 20.1220 1 1 3 8 53.8214 29.9570 2 -1 -3 -8 67.4615 18.9910 4 -1 -3 -8-13.2765 27.9423 3 1 3 9 1951.33 104.439 1 -1 -3 -9 2067.18 121.693 3 -1 -3 -9 2205.90 79.7317 4 1 3 9 2207.01 122.581 2 -1 -3 -10 38.6640 17.8044 4 1 3 10-8.60925 24.5441 1 -1 -3 -10 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14.6252 42.6688 3 -7 -5 1 11.0825 48.9712 4 7 5 0-42.3093 51.1666 2 7 5 0 42.9851 48.0354 3 -7 -5 0 116.927 64.3547 4 7 5 1 71.9662 51.6218 2 7 5 1 88.4611 54.1507 3 -7 -5 -1 203.943 70.2770 4 -7 -5 -2-60.2714 50.7053 3 7 5 2 25.0874 41.8805 2 -7 -5 -2-81.5808 59.1614 4 -7 -5 -3 9.59633 38.8443 3 7 5 3 26.1875 46.1948 2 -7 -5 -3-76.2579 56.1919 4 -7 -5 -4 12.3156 43.8138 3 7 5 4 48.1807 49.8073 2 -7 -5 -4 81.1656 60.0421 4 -7 -5 -5 9.83273 43.2040 3 7 5 5 49.7293 54.0152 2 -7 -5 -5-65.4585 52.9850 4 -7 -5 -6 63.9078 54.5344 3 -7 -5 -6 43.9408 47.5997 4 -7 -5 -7 12.1729 43.7417 3 -7 -5 -7 122.517 63.1389 4 -7 -5 -8 61.8226 52.0818 3 -7 -5 -8 97.6931 60.0949 4 7 6 -2 47.9449 52.0697 2 7 6 -1 105.668 51.6816 2 7 6 0 30.9564 46.1454 2 7 6 0 17.6919 47.7225 3 7 6 1 221.863 70.4338 2 -7 -6 -2 288.117 79.5439 3 7 6 2 58.6808 54.8656 2 -7 -6 -3 16.9762 47.3251 3 -7 -6 -4-47.8660 49.9375 3 -8 3 1 27.3581 43.4983 4 -8 3 0 106.049 65.1502 4 -8 3 -1-42.4164 53.6257 4 -8 2 3-114.092 63.7659 4 -8 2 2 41.2715 47.3578 4 -8 2 1-33.6237 44.7563 4 -8 2 0 14.7421 49.7077 4 -8 2 -1 47.0948 50.8486 4 8 -2 2-49.0309 51.9745 1 -8 2 -2 56.1527 57.8460 4 8 -2 3-51.3984 54.9520 1 8 -2 4-36.3883 44.4041 1 8 -2 5 198.544 70.8861 1 8 -2 6-40.4479 50.5023 1 -8 1 5 76.2827 53.2174 4 -8 1 4-20.8537 47.6977 4 -8 1 3 144.888 64.6625 4 -8 1 2 11.1154 42.5075 4 -8 1 1-62.0212 54.7043 4 -8 1 0-34.2661 52.8048 4 8 -1 1-26.7274 47.0559 1 8 -1 1-32.2836 45.9017 2 -8 1 -1-10.5063 42.6603 4 8 -1 2 57.6549 46.4015 1 8 -1 2 42.1125 52.2695 2 -8 1 -2 103.122 55.6033 4 8 -1 3 21.4327 41.6867 1 8 -1 3 0.11912 50.1716 2 -8 1 -3 28.9017 44.9159 4 8 -1 4 237.964 69.6760 1 -8 0 5 271.660 78.4351 4 -8 0 4 27.8179 49.1095 4 -8 0 3 128.722 60.8409 4 -8 0 2 8.60166 50.5939 4 8 0 -1 76.7765 53.9471 2 -8 0 1 104.001 59.8135 4 8 0 0 0.35794 43.5221 2 -8 0 0 44.1161 45.0868 4 8 0 1 61.3386 56.3306 2 -8 0 -1 15.3236 50.1999 4 8 0 2 47.7018 54.3307 2 -8 0 -2 94.4810 56.4253 4 8 0 3 168.707 64.3764 2 -8 0 -3 148.682 65.9493 4 -8 -1 3 62.6518 54.0053 4 -8 -1 2 150.434 66.5156 4 8 1 -1-40.7981 59.3219 2 -8 -1 1 61.8206 57.5915 4 8 1 0-59.6384 60.7343 2 -8 -1 0 90.0301 55.6332 4 8 1 1 81.9953 57.7761 2 -8 -1 -1 49.9819 56.6793 4 8 1 2-1.25871 51.1850 2 -8 -1 -2 83.7926 52.9426 4 0 0 0 0.00 0.00 0 TITL BiAz2_rt in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 5.945725 7.881485 14.082189 86.6839 87.0899 88.8482 ZERR 3.00 0.000344 0.000462 0.000793 0.0047 0.0046 0.0047 LATT 1 SFAC C H N O UNIT 33.00 30.00 3.00 3.00 TREF HKLF 4 END ; _shelx_hkl_checksum 31019 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 C1 C 0.0034(3) 0.0244(2) 0.54836(13) 0.0479(5) Uani 1 1 d . . C2 C -0.1616(3) -0.0086(2) 0.62186(14) 0.0518(5) Uani 1 1 d . . H2 H -0.2955 -0.0648 0.6152 0.062 Uiso 1 1 calc R U C3 C -0.0960(3) 0.0543(2) 0.70502(14) 0.0474(5) Uani 1 1 d . . C4 C -0.2094(3) 0.0415(2) 0.79318(15) 0.0546(5) Uani 1 1 d . . H4 H -0.3477 -0.0119 0.7945 0.066 Uiso 1 1 calc R U C5 C -0.1490(4) 0.0958(3) 0.87938(15) 0.0627(6) Uani 1 1 d . . H5 H -0.2499 0.0721 0.9308 0.075 Uiso 1 1 calc R U C6 C 0.0437(4) 0.1817(3) 0.89942(16) 0.0643(6) Uani 1 1 d . . H6 H 0.0530 0.2076 0.9627 0.077 Uiso 1 1 calc R U C7 C 0.2224(4) 0.2339(3) 0.83972(15) 0.0599(6) Uani 1 1 d . . H7 H 0.3338 0.2916 0.8681 0.072 Uiso 1 1 calc R U C8 C 0.2594(3) 0.2127(2) 0.74365(15) 0.0544(5) Uani 1 1 d . . H8 H 0.3928 0.2573 0.7165 0.065 Uiso 1 1 calc R U C9 C 0.1260(3) 0.1345(2) 0.68191(14) 0.0467(5) Uani 1 1 d . . C10 C 0.1757(3) 0.1133(2) 0.58680(14) 0.0505(5) Uani 1 1 d . . H10 H 0.3047 0.1522 0.5530 0.061 Uiso 1 1 calc R U C11 C 0.5049(3) 0.5244(2) 0.54842(13) 0.0488(5) Uani 1 1 d . . C12 C 0.3383(3) 0.6180(2) 0.59846(14) 0.0527(5) Uani 1 1 d . . H12 H 0.2056 0.6612 0.5736 0.063 Uiso 1 1 calc R U C13 C 0.4024(3) 0.6359(2) 0.69016(14) 0.0473(5) Uani 1 1 d . . C14 C 0.2777(3) 0.7158(2) 0.76115(15) 0.0559(5) Uani 1 1 d . . H14 H 0.1422 0.7656 0.7430 0.067 Uiso 1 1 calc R U C15 C 0.3264(4) 0.7316(3) 0.85461(16) 0.0628(6) Uani 1 1 d . . H15 H 0.2198 0.7912 0.8908 0.075 Uiso 1 1 calc R U C16 C 0.5122(4) 0.6710(3) 0.90212(16) 0.0664(6) Uani 1 1 d . . H16 H 0.5105 0.6931 0.9663 0.080 Uiso 1 1 calc R U C17 C 0.7004(4) 0.5825(3) 0.86843(16) 0.0645(6) Uani 1 1 d . . H17 H 0.8074 0.5544 0.9129 0.077 Uiso 1 1 calc R U C18 C 0.7505(3) 0.5305(2) 0.77808(15) 0.0558(5) Uani 1 1 d . . H18 H 0.8886 0.4744 0.7697 0.067 Uiso 1 1 calc R U C19 C 0.6254(3) 0.5495(2) 0.69788(14) 0.0482(5) Uani 1 1 d . . C20 C 0.6799(3) 0.4861(2) 0.60983(14) 0.0510(5) Uani 1 1 d . . H20 H 0.8122 0.4271 0.5938 0.061 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0473(11) 0.0400(10) 0.0559(11) 0.0034(8) -0.0052(9) 0.0007(8) C2 0.0430(11) 0.0458(11) 0.0664(14) 0.0018(9) -0.0060(9) -0.0038(9) C3 0.0431(10) 0.0397(10) 0.0588(12) 0.0030(9) -0.0036(9) 0.0035(8) C4 0.0491(12) 0.0504(12) 0.0631(14) 0.0035(10) 0.0006(9) 0.0019(9) C5 0.0633(14) 0.0648(14) 0.0581(14) 0.0037(11) 0.0059(10) 0.0039(11) C6 0.0725(15) 0.0622(14) 0.0583(14) -0.0046(11) -0.0080(11) 0.0096(11) C7 0.0633(14) 0.0543(13) 0.0635(15) -0.0062(10) -0.0135(10) -0.0001(10) C8 0.0498(12) 0.0474(11) 0.0658(14) -0.0005(10) -0.0048(9) -0.0035(9) C9 0.0447(11) 0.0385(10) 0.0569(13) 0.0003(9) -0.0052(9) 0.0014(8) C10 0.0440(11) 0.0467(11) 0.0604(13) 0.0018(9) -0.0020(9) -0.0056(9) C11 0.0479(11) 0.0410(10) 0.0562(11) 0.0061(9) 0.0000(9) -0.0016(9) C12 0.0483(12) 0.0468(11) 0.0623(14) 0.0042(9) -0.0058(9) 0.0055(9) C13 0.0436(11) 0.0409(10) 0.0565(12) 0.0032(9) 0.0000(8) -0.0012(8) C14 0.0517(12) 0.0451(11) 0.0700(15) -0.0034(10) 0.0052(10) 0.0005(9) C15 0.0678(15) 0.0533(13) 0.0665(15) -0.0084(10) 0.0091(11) -0.0016(11) C16 0.0776(16) 0.0614(14) 0.0601(14) -0.0047(11) -0.0001(12) -0.0053(12) C17 0.0719(15) 0.0588(13) 0.0638(15) 0.0015(11) -0.0183(11) -0.0043(11) C18 0.0505(12) 0.0517(12) 0.0652(14) 0.0023(10) -0.0089(10) -0.0012(9) C19 0.0456(11) 0.0401(10) 0.0584(13) 0.0027(9) -0.0024(9) -0.0038(8) C20 0.0432(11) 0.0473(11) 0.0616(13) 0.0027(9) 0.0003(9) 0.0011(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_3 C10 C1 C2 107.29(17) . C10 C1 C1 126.4(2) 2_556 C2 C1 C1 126.3(2) 2_556 C3 C2 C1 110.03(17) . C3 C2 H2 125.0 . C1 C2 H2 125.0 . C2 C3 C4 127.10(18) . C2 C3 C9 106.21(17) . C4 C3 C9 126.67(18) . C5 C4 C3 129.9(2) . C5 C4 H4 115.1 . C3 C4 H4 115.1 . C4 C5 C6 128.4(2) . C4 C5 H5 115.8 . C6 C5 H5 115.8 . C7 C6 C5 129.7(2) . C7 C6 H6 115.1 . C5 C6 H6 115.1 . C6 C7 C8 129.0(2) . C6 C7 H7 115.5 . C8 C7 H7 115.5 . C7 C8 C9 129.22(19) . C7 C8 H8 115.4 . C9 C8 H8 115.4 . C10 C9 C8 126.37(18) . C10 C9 C3 106.44(16) . C8 C9 C3 127.19(18) . C9 C10 C1 110.02(16) . C9 C10 H10 125.0 . C1 C10 H10 125.0 . C20 C11 C12 107.80(18) . C20 C11 C11 126.4(2) 2_666 C12 C11 C11 125.8(2) 2_666 C13 C12 C11 109.50(17) . C13 C12 H12 125.2 . C11 C12 H12 125.2 . C12 C13 C14 125.99(19) . C12 C13 C19 106.66(17) . C14 C13 C19 127.33(19) . C15 C14 C13 129.1(2) . C15 C14 H14 115.5 . C13 C14 H14 115.5 . C14 C15 C16 128.8(2) . C14 C15 H15 115.6 . C16 C15 H15 115.6 . C15 C16 C17 129.7(2) . C15 C16 H16 115.2 . C17 C16 H16 115.2 . C18 C17 C16 128.8(2) . C18 C17 H17 115.6 . C16 C17 H17 115.6 . C17 C18 C19 129.4(2) . C17 C18 H18 115.3 . C19 C18 H18 115.3 . C18 C19 C20 126.67(19) . C18 C19 C13 126.86(19) . C20 C19 C13 106.44(16) . C19 C20 C11 109.59(17) . C19 C20 H20 125.2 . C11 C20 H20 125.2 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C10 1.401(2) . C1 C2 1.406(3) . C1 C1 1.439(4) 2_556 C2 C3 1.375(3) . C2 H2 0.9300 . C3 C4 1.382(3) . C3 C9 1.488(2) . C4 C5 1.377(3) . C4 H4 0.9300 . C5 C6 1.391(3) . C5 H5 0.9300 . C6 C7 1.376(3) . C6 H6 0.9300 . C7 C8 1.379(3) . C7 H7 0.9300 . C8 C9 1.384(3) . C8 H8 0.9300 . C9 C10 1.376(3) . C10 H10 0.9300 . C11 C20 1.404(3) . C11 C12 1.408(3) . C11 C11 1.442(4) 2_666 C12 C13 1.381(3) . C12 H12 0.9300 . C13 C14 1.387(3) . C13 C19 1.484(3) . C14 C15 1.375(3) . C14 H14 0.9300 . C15 C16 1.383(3) . C15 H15 0.9300 . C16 C17 1.385(3) . C16 H16 0.9300 . C17 C18 1.376(3) . C17 H17 0.9300 . C18 C19 1.383(3) . C18 H18 0.9300 . C19 C20 1.384(3) . C20 H20 0.9300 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 C10 C1 C2 C3 -1.0(2) . C1 C1 C2 C3 178.9(2) 2_556 C1 C2 C3 C4 -177.67(17) . C1 C2 C3 C9 0.6(2) . C2 C3 C4 C5 177.3(2) . C9 C3 C4 C5 -0.6(3) . C3 C4 C5 C6 1.3(4) . C4 C5 C6 C7 -0.2(4) . C5 C6 C7 C8 -1.0(4) . C6 C7 C8 C9 0.5(4) . C7 C8 C9 C10 -178.07(19) . C7 C8 C9 C3 0.8(3) . C2 C3 C9 C10 0.0(2) . C4 C3 C9 C10 178.28(18) . C2 C3 C9 C8 -179.01(18) . C4 C3 C9 C8 -0.7(3) . C8 C9 C10 C1 178.42(17) . C3 C9 C10 C1 -0.6(2) . C2 C1 C10 C9 1.0(2) . C1 C1 C10 C9 -178.9(2) 2_556 C20 C11 C12 C13 -1.4(2) . C11 C11 C12 C13 178.1(2) 2_666 C11 C12 C13 C14 -177.79(17) . C11 C12 C13 C19 0.7(2) . C12 C13 C14 C15 176.85(19) . C19 C13 C14 C15 -1.4(3) . C13 C14 C15 C16 -0.4(4) . C14 C15 C16 C17 1.7(4) . C15 C16 C17 C18 -0.5(4) . C16 C17 C18 C19 -1.5(4) . C17 C18 C19 C20 -176.3(2) . C17 C18 C19 C13 1.2(3) . C12 C13 C19 C18 -177.67(18) . C14 C13 C19 C18 0.8(3) . C12 C13 C19 C20 0.2(2) . C14 C13 C19 C20 178.65(17) . C18 C19 C20 C11 176.84(18) . C13 C19 C20 C11 -1.0(2) . C12 C11 C20 C19 1.5(2) . C11 C11 C20 C19 -178.0(2) 2_666