#------------------------------------------------------------------------------ #$Date: 2020-02-04 02:36:26 +0200 (Tue, 04 Feb 2020) $ #$Revision: 247504 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557213.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_1557213 loop_ _publ_author_name 'Li, Ye-Xin' 'Chen, You-Gui' 'Yu, Zhen-Feng' 'Yang, Xiao-Feng' 'Nie, Yong' 'Cui, Yu' 'Sun, Guo-Xin' _publ_section_title ; Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.9b11180 _journal_year 2020 _chemical_formula_sum 'C29 H21 N' _chemical_formula_weight 383.47 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 96.310(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.841(2) _cell_length_b 5.9463(12) _cell_length_c 21.001(4) _cell_measurement_reflns_used 767 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 67.2920 _cell_measurement_theta_min 4.2220 _cell_volume 2090.3(6) _computing_cell_refinement 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Enhance (Cu) X-ray Source' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_unetI/netI 0.1098 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 6867 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.246 _diffrn_reflns_theta_max 67.246 _diffrn_reflns_theta_min 2.640 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.535 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.81022 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.219 _exptl_crystal_description block _exptl_crystal_F_000 808 _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.316 _refine_diff_density_min -0.143 _refine_diff_density_rms 0.034 _refine_ls_extinction_coef 0.0020(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 272 _refine_ls_number_reflns 3729 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.110 _refine_ls_R_factor_all 0.1752 _refine_ls_R_factor_gt 0.0856 _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^)+(0.0416P)^2^+0.0395P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2070 _refine_ls_wR_factor_ref 0.2621 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1302 _reflns_number_total 3729 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp9b11180_si_006.cif _cod_data_source_block exp_9608 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557213 _shelx_shelxl_version_number 2018/3 _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 0.958 _shelx_estimated_absorpt_t_max 0.964 _shelx_res_file ; TITL CF solution in P21/c exp_9608.res created by SHELXL-2018/3 at 17:10:00 on 16-Oct-2018 CELL 1.54184 16.840531 5.946293 21.001155 90 96.3098 90 ZERR 4 0.002446 0.001185 0.003654 0 0.0133 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N UNIT 116 84 4 OMIT -3.00 134.50 L.S. 4 ACTA BOND FMAP 2 PLAN 5 SIZE 0.07 0.08 0.08 WGHT 0.041600 0.039500 EXTI 0.002009 FVAR 6.08602 N1 3 -0.145651 -0.276212 0.541557 11.00000 0.10155 0.09439 = 0.12770 -0.01078 0.01239 0.01148 C1 1 0.368740 0.294012 0.372754 11.00000 0.06589 0.10668 = 0.09251 0.00396 0.00423 -0.00451 AFIX 43 H1 2 0.343602 0.155892 0.376032 11.00000 -1.20000 AFIX 0 C2 1 0.402565 0.397506 0.426770 11.00000 0.06885 0.15346 = 0.09226 0.00834 0.00926 -0.00727 AFIX 43 H2 2 0.399064 0.331735 0.466542 11.00000 -1.20000 AFIX 0 C3 1 0.442916 0.603932 0.422863 11.00000 0.08325 0.13175 = 0.10523 -0.03221 0.01501 -0.00701 AFIX 43 H3 2 0.465002 0.673870 0.460292 11.00000 -1.20000 AFIX 0 C4 1 0.450043 0.701269 0.366207 11.00000 0.07123 0.09450 = 0.13173 -0.02440 0.01207 -0.00444 AFIX 43 H4 2 0.476861 0.837536 0.364634 11.00000 -1.20000 AFIX 0 C5 1 0.416504 0.596046 0.308197 11.00000 0.06518 0.06455 = 0.08600 -0.00544 0.01072 0.00377 C6 1 0.371070 0.393381 0.311029 11.00000 0.05557 0.07404 = 0.09143 -0.00640 0.01054 0.00505 C7 1 0.334675 0.298168 0.254011 11.00000 0.06253 0.06380 = 0.09083 0.00416 0.01311 0.00652 C8 1 0.345783 0.398895 0.194199 11.00000 0.06822 0.07097 = 0.08629 -0.00217 0.01162 0.00240 C9 1 0.392024 0.601075 0.192680 11.00000 0.05961 0.07871 = 0.10273 0.01070 0.01613 0.00179 C10 1 0.424957 0.691055 0.249415 11.00000 0.06030 0.06655 = 0.12331 -0.00243 0.00911 -0.00069 AFIX 43 H10 2 0.454521 0.822832 0.248326 11.00000 -1.20000 AFIX 0 C11 1 0.400289 0.697020 0.131840 11.00000 0.07626 0.09323 = 0.11748 0.02808 0.01126 -0.00299 AFIX 43 H11 2 0.431132 0.826122 0.130034 11.00000 -1.20000 AFIX 0 C12 1 0.365764 0.610022 0.077277 11.00000 0.09286 0.13367 = 0.10494 0.03540 0.01440 0.00822 AFIX 43 H12 2 0.372366 0.678673 0.038420 11.00000 -1.20000 AFIX 0 C13 1 0.319542 0.415083 0.078589 11.00000 0.09769 0.12463 = 0.08754 0.00728 0.00425 -0.00280 AFIX 43 H13 2 0.296035 0.354125 0.040294 11.00000 -1.20000 AFIX 0 C14 1 0.308307 0.312691 0.135048 11.00000 0.07969 0.08834 = 0.09276 -0.00241 0.00723 -0.00668 AFIX 43 H14 2 0.275990 0.185837 0.134938 11.00000 -1.20000 AFIX 0 C15 1 0.283278 0.097292 0.253348 11.00000 0.06917 0.06368 = 0.09613 -0.00083 0.00455 0.00256 AFIX 43 H15 2 0.293764 -0.020271 0.226287 11.00000 -1.20000 AFIX 0 C16 1 0.222333 0.071850 0.289055 11.00000 0.06844 0.07120 = 0.08743 -0.00119 0.00091 0.00224 AFIX 43 H16 2 0.213996 0.186085 0.317828 11.00000 -1.20000 AFIX 0 C17 1 0.167620 -0.122446 0.286317 11.00000 0.06451 0.06422 = 0.09224 0.01070 -0.00314 -0.00588 C18 1 0.167517 -0.291992 0.240510 11.00000 0.07754 0.07566 = 0.10246 0.00513 -0.01281 0.00079 AFIX 43 H18 2 0.203440 -0.288856 0.209906 11.00000 -1.20000 AFIX 0 C19 1 0.111614 -0.468819 0.241588 11.00000 0.11515 0.06314 = 0.11344 -0.00728 -0.03888 0.00224 AFIX 43 H19 2 0.109730 -0.582712 0.211110 11.00000 -1.20000 AFIX 0 C20 1 0.059253 -0.471443 0.288679 11.00000 0.09093 0.08686 = 0.11264 0.03020 -0.01592 -0.01507 AFIX 43 H20 2 0.023517 -0.590418 0.289396 11.00000 -1.20000 AFIX 0 C21 1 0.058440 -0.307859 0.333285 11.00000 0.08630 0.08569 = 0.09224 0.02515 -0.01886 -0.01998 C22 1 0.113061 -0.133305 0.330818 11.00000 0.07811 0.08386 = 0.07985 0.00665 -0.00872 -0.01429 AFIX 43 H22 2 0.112842 -0.017886 0.360682 11.00000 -1.20000 AFIX 0 C23 1 0.002030 -0.304978 0.385836 11.00000 0.08559 0.08993 = 0.10513 0.03143 -0.01662 -0.01588 AFIX 43 H23 2 0.005816 -0.179252 0.412336 11.00000 -1.20000 AFIX 0 C24 1 -0.048330 -0.448741 0.397857 11.00000 0.10455 0.10312 = 0.12345 0.02607 -0.01311 -0.01642 AFIX 43 H24 2 -0.054498 -0.570306 0.369889 11.00000 -1.20000 AFIX 0 C25 1 -0.097861 -0.450526 0.449218 11.00000 0.08256 0.12018 = 0.07984 0.01375 0.00406 0.02314 C26 1 -0.101488 -0.269180 0.491099 11.00000 0.09701 0.09418 = 0.11779 0.00210 0.01582 0.00402 AFIX 43 H26 2 -0.072777 -0.139429 0.484264 11.00000 -1.20000 AFIX 0 C27 1 -0.186121 -0.462418 0.548454 11.00000 0.08037 0.12025 = 0.13749 -0.00968 0.00393 0.00658 AFIX 43 H27 2 -0.216372 -0.470179 0.582867 11.00000 -1.20000 AFIX 0 C28 1 -0.187060 -0.640092 0.510024 11.00000 0.09711 0.14086 = 0.11883 0.00452 -0.00065 -0.01867 AFIX 43 H28 2 -0.217547 -0.765580 0.517735 11.00000 -1.20000 AFIX 0 C29 1 -0.143777 -0.637683 0.459978 11.00000 0.12128 0.09355 = 0.09801 -0.00179 -0.01864 -0.00699 AFIX 43 H29 2 -0.144579 -0.760933 0.432653 11.00000 -1.20000 AFIX 0 HKLF 4 REM CF solution in P21/c REM wR2 = 0.2621, GooF = S = 1.110, Restrained GooF = 1.110 for all data REM R1 = 0.0856 for 1302 Fo > 4sig(Fo) and 0.1752 for all 3729 data REM 272 parameters refined using 0 restraints END WGHT 0.0417 0.0389 REM Highest difference peak 0.316, deepest hole -0.143, 1-sigma level 0.034 Q1 1 0.0040 -0.4482 0.3482 11.00000 0.05 0.32 Q2 1 0.1346 -0.5297 0.2060 11.00000 0.05 0.15 Q3 1 -0.0113 -0.3068 0.4030 11.00000 0.05 0.13 Q4 1 -0.0510 -0.2959 0.4405 11.00000 0.05 0.13 Q5 1 -0.0024 -0.3017 0.5084 11.00000 0.05 0.11 ; _shelx_res_checksum 25587 _shelx_hkl_file ; 0 0 -2 225161. 3783.04 7 0 0 2 206639. 3619.29 6 0 0 -3 127.932 80.0581 7 0 0 -4 99072.1 3650.26 7 0 0 4 104821. 1933.18 1 0 0 5-34.6459 91.2379 4 0 0 5-36.7628 33.5887 1 0 0 -5-73.8949 198.052 7 0 0 -6 96549.4 4465.22 7 0 0 6 97677.7 3368.05 4 0 0 -7 157.110 282.611 7 0 0 7-26.8916 132.380 4 0 0 -8 229.666 401.195 7 0 0 8 83.1918 155.025 4 0 0 8 644.837 597.465 3 0 0 -9 133.681 126.803 7 0 0 9 672.697 776.742 3 0 0 -10 9088.23 1835.67 7 0 0 10 8127.13 2228.72 3 0 0 -11-77.2805 351.695 7 0 0 11 377.886 391.021 3 0 0 12 814.800 673.188 3 0 0 13 474.361 870.868 3 0 0 14 418.511 532.643 3 0 0 15-323.719 194.960 3 0 0 16 17434.6 4407.16 3 0 0 -16 17146.9 2036.60 14 0 0 -17-120.522 77.7213 14 0 0 -18 4259.55 1029.34 14 0 0 -19-133.390 329.241 14 0 0 -20 598.622 384.473 14 0 0 -21 185.309 216.678 14 0 0 -22 13.3082 77.3485 14 0 0 -23-85.1126 60.6721 14 0 0 -24 962.874 365.237 14 0 0 -24 362.237 306.702 16 0 1 0 202.658 249.233 5 0 1 -1 180893. 5801.26 5 0 1 1 178947. 5862.75 3 0 1 -2 32046.4 2618.91 5 0 1 2 31496.9 2630.63 3 0 1 3 95889.8 4867.01 3 0 1 4 42577.2 3502.89 3 0 1 5 18442.9 2415.92 3 0 1 6 43411.0 4007.77 3 0 1 -6 40185.7 3748.21 5 0 -1 7 230.250 280.691 6 0 1 7 866.005 712.565 3 0 1 -7 729.218 637.281 5 0 -1 8 1544.37 805.078 6 0 1 8 1998.41 1143.36 3 0 1 -8 1851.61 970.794 5 0 1 9 11198.0 2464.64 3 0 -1 9 13088.2 2258.16 6 0 1 -9 11284.9 2561.34 5 0 1 -10 5862.48 1996.47 5 0 1 10 6525.61 2103.14 3 0 1 -10 5531.19 1452.69 7 0 1 11 1084.21 968.886 3 0 1 12 6383.06 2248.25 3 0 1 13 7468.67 2586.25 3 0 1 14 1139.70 754.362 3 0 -1 14 906.812 834.045 3 0 1 15-546.443 621.477 3 0 -1 15 572.007 880.249 3 0 -1 -16 1034.66 501.125 14 0 1 -16 1594.55 653.888 14 0 -1 -17 1105.47 580.018 14 0 1 -17 1373.53 637.725 14 0 1 -18 124.074 220.542 14 0 -1 -18 226.707 256.102 14 0 -1 -19 625.942 428.564 14 0 1 -19 238.500 142.872 14 0 1 -20 2261.62 746.564 14 0 -1 -20 2118.83 788.770 14 0 -1 -21 215.631 302.181 14 0 -1 -22-89.1067 82.0553 14 0 -1 -23 98.4141 172.383 14 0 -1 -24 63.2092 114.686 16 0 -1 -24 58.7627 134.411 14 0 -1 -25-4.01274 147.056 16 0 2 0 48424.5 4125.14 5 0 2 -1 20538.8 2718.05 5 0 2 1 19456.2 2597.93 5 0 2 2 9176.60 1896.87 3 0 -2 -2 10616.0 1359.68 2 0 2 -2 10154.9 1899.71 5 0 2 -3 11064.9 2098.01 5 0 2 3 11627.0 2239.01 3 0 2 -4 13365.6 2389.20 5 0 2 4 11492.2 2297.77 3 0 2 -5 3439.04 1208.88 5 0 2 5 4422.96 1486.83 3 0 2 6 24710.8 3658.50 3 0 2 -6 26392.7 3648.46 5 0 2 7 40303.0 4890.11 3 0 2 -7 40171.7 4700.21 5 0 2 -8 140114. 9158.17 5 0 2 8 141478. 9605.64 3 0 -2 9 599.762 552.204 6 0 2 -9 1480.60 922.630 5 0 2 9 923.663 802.480 3 0 2 -10 17989.7 3670.05 5 0 -2 10 19583.2 3474.66 6 0 2 10 21217.2 4019.02 3 0 2 -11-403.201 612.267 5 0 2 11 955.434 696.162 3 0 2 -12 3252.75 1894.87 5 0 2 12 1842.02 1344.04 3 0 2 13 3866.52 1810.29 3 0 2 14 2264.82 1683.74 3 0 -2 -15 65.0322 199.224 14 0 -2 -16 473.411 302.047 14 0 -2 -17 612.107 487.151 14 0 -2 -18-26.1561 169.367 14 0 -2 -19-52.1946 202.229 14 0 -2 -20 134.323 54.5828 14 0 -2 -21 358.547 315.582 14 0 -2 -22 129.617 240.825 14 0 -2 -23 340.307 305.531 16 0 -2 -23 395.116 319.250 15 0 -2 -23-78.1321 68.0925 14 0 -2 -24 300.083 239.673 16 0 3 0-49.2485 199.310 5 0 3 1 3030.23 1418.67 5 0 3 -1 2171.45 1156.25 5 0 3 -2 2745.28 1183.94 5 0 3 2 2779.33 1259.26 5 0 3 -3 9781.69 2378.33 5 0 3 3 10011.8 2461.38 5 0 3 4 463.917 608.021 5 0 3 -4 637.461 745.373 5 0 3 5 78.1551 468.532 5 0 3 -5-140.488 380.609 5 0 3 5 140.659 282.863 3 0 3 -6 1936.38 1359.10 5 0 3 6 1208.20 834.687 3 0 3 7 9391.07 2755.02 3 0 3 -7 8452.03 2486.16 5 0 3 8 1107.19 1124.83 3 0 3 -8-350.463 893.190 5 0 3 9 395.725 756.149 3 0 3 -9 124.471 133.276 5 0 -3 10-138.099 958.477 6 0 3 -10-206.651 402.996 5 0 3 10 487.576 640.463 3 0 3 -11 1932.83 1396.42 5 0 3 11 455.256 678.437 3 0 3 12 658.115 782.198 3 0 -3 -13 238.028 337.765 14 0 -3 -14-232.893 285.627 14 0 -3 -15 202.485 273.638 14 0 -3 -16 109.607 240.764 14 0 -3 -17-37.0640 192.929 14 0 -3 -18 85.3653 275.519 14 0 -3 -19-110.927 190.873 14 0 -3 -20-100.191 187.959 14 0 -3 -20 16.7377 67.3182 16 0 -3 -20 252.546 282.627 15 0 -3 -21-303.907 255.416 16 0 -3 -21 41.1872 112.804 15 0 -3 -22-207.931 228.691 16 0 -3 -22 5.27162 132.068 15 0 -3 -23-228.546 157.789 16 0 4 0 12906.6 3178.77 5 0 4 -1 1498.77 964.231 5 0 4 1 1306.36 954.969 5 0 4 -2 4315.62 1816.13 5 0 4 -3 1980.18 1071.42 5 0 4 -4 310.670 236.748 5 0 4 -5 3779.08 1761.85 5 0 4 -6 3615.80 1882.47 5 0 4 -7 696.706 501.046 5 0 4 -8 14627.2 3870.71 5 0 -4 -8 17160.1 2122.22 15 0 4 -8 17517.9 2005.37 13 0 -4 -9 273.724 327.382 15 0 4 -9-88.5958 155.941 13 0 -4 -10 5811.72 1259.57 15 0 4 -10 6608.40 1228.94 13 0 -4 -11 406.200 361.486 15 0 -4 -12-207.675 293.033 15 0 -4 -13 302.809 259.917 15 0 -4 -14 203.421 142.172 15 0 -4 -15 117.074 60.4711 15 0 -4 -16 66.2314 144.021 15 0 -4 -17-39.3833 186.685 16 0 -4 -17 213.782 139.136 15 0 -4 -18 277.085 382.602 16 0 -4 -18 202.272 232.001 15 0 -4 -19 181.751 182.106 16 0 -4 -19 29.3126 16.7766 15 0 -4 -20 244.473 135.903 16 0 -4 -20-26.4001 35.8348 15 0 -4 -21 59.8255 134.640 15 0 -5 0 26.1033 154.139 15 0 -5 -1 1942.55 668.707 15 0 -5 1 2269.02 765.672 15 0 -5 -2 46.6340 60.0986 15 0 -5 2-68.9706 130.677 15 0 -5 -3 868.986 499.181 15 0 -5 3 767.424 536.482 15 0 -5 -4 1304.62 594.208 15 0 -5 -5 829.583 478.598 15 0 -5 -6 377.393 326.811 15 0 -5 -7 365.433 449.431 15 0 5 -7-62.4630 273.326 13 0 5 -8 310.208 349.377 13 0 -5 -8-2.10610 214.952 15 0 -5 -9 331.715 277.670 15 0 5 -9 145.288 111.516 13 0 5 -10 410.330 435.794 13 0 -5 -10 26.9973 153.138 15 0 -5 -11 180.043 284.254 15 0 -5 -12 257.981 317.997 15 0 -5 -13 257.443 192.392 15 0 -5 -14 253.812 245.449 15 0 -5 -15 176.532 245.943 15 0 -5 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21873.5 2404.10 14 1 0 -17-72.3254 80.0488 14 1 0 -16 8590.00 1423.91 14 -1 0 16 8704.91 3058.27 3 -1 0 15-274.854 524.362 3 -1 0 14 4896.53 2107.89 3 -1 0 13-342.443 870.759 3 -1 0 12 3961.31 1735.58 3 -1 0 11-31.2478 182.509 3 -1 0 10 2208.41 1145.85 3 1 0 -9-19.8842 93.6855 7 -1 0 9 75.5216 292.158 3 -1 0 9-70.5326 19.6919 4 1 0 -8 915.537 515.715 7 -1 0 8 993.073 432.548 4 -1 0 8 690.273 247.831 1 -1 0 8 930.787 709.128 3 -1 0 7-74.2014 148.889 4 1 0 -7 45.8831 111.697 7 -1 0 7-27.1864 441.743 3 -1 0 7-121.329 120.992 1 1 0 -6 2175.13 540.752 7 -1 0 6 1972.87 446.707 1 -1 0 6 2838.45 716.645 4 -1 0 5 31.2758 117.533 4 1 0 -5 34.0412 97.7458 7 -1 0 5-1.87252 106.396 1 -1 0 4 385235. 7201.92 4 1 0 -4 387054. 5449.91 7 -1 0 4 383080. 6086.81 1 -1 0 3-103.228 108.908 1 -1 0 3 4.84127 130.455 4 1 0 -3 128.868 107.762 7 -1 0 2 54969.9 2242.69 4 -1 0 1 16.0646 107.694 1 1 0 0 1979.77 351.299 2 -1 0 -1 117.615 63.2933 1 -1 0 -2 131429. 2272.91 1 -1 0 -3 112.291 228.400 7 -1 0 -3 31.8216 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5538.58 5 -4 -2 -1 55789.3 4834.00 6 -4 2 -2 3922.70 1530.68 5 -4 -2 -2 2952.29 1027.52 6 -4 2 -3 11655.2 2556.25 5 -4 -2 -3 14610.3 2313.25 6 -4 -2 -4 547.251 559.553 6 -4 2 -4 687.510 318.983 5 -4 2 -5 764.456 456.784 5 -4 2 -6 1800.77 1046.46 5 -4 2 -7 15856.7 3275.08 5 -4 2 -8 24528.9 4216.35 5 -4 2 -9 269.360 345.917 5 -4 2 -10 2219.01 1322.29 5 -4 2 -11 4601.12 2034.14 5 -4 2 -11 5602.32 2116.54 7 -4 2 -12 974.083 952.612 5 -4 2 -12 992.886 915.839 7 -4 2 -13 137.585 758.301 5 -4 -2 -13 242.339 206.735 14 -4 2 -13-374.727 581.028 7 -4 -2 -14-26.5481 315.143 14 -4 -2 -14 4177.84 1112.36 11 -4 -2 -15 915.712 577.602 14 -4 -2 -15 5933.18 1271.92 11 -4 -2 -16 600.055 427.475 16 -4 -2 -16 740.164 473.540 14 -4 -2 -17 208.614 315.335 14 -4 -2 -17 136.531 249.783 16 -4 -2 -18-75.8614 135.544 16 -4 -2 -18 163.845 194.517 14 -4 -2 -19 97.0113 221.462 16 -4 -2 -20 213.994 229.362 16 -4 -2 -21 7.66122 184.879 16 -4 2 -22-14.9024 73.4073 8 -4 -2 -22 171.606 226.632 16 -4 -2 -23 403.362 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2003.68 806.391 15 -4 -5 -5 1257.70 629.033 15 -4 -5 -6 42.9689 189.698 15 -4 -5 -7-53.2995 147.438 15 -4 -5 -8 87.2746 149.366 15 -4 -5 -9 170.834 23.5600 15 -4 -5 -10 47.8690 220.765 15 -4 -5 -11 468.687 394.870 15 -4 -5 -12 217.780 147.848 15 -4 -5 -13 96.5969 106.144 15 -4 -5 -14-109.160 171.484 15 -4 -5 -15 205.329 237.787 15 -4 -5 -16-47.1281 198.071 15 -4 -5 -17 40.2239 84.3103 15 4 6 -13-182.767 170.804 13 4 6 -12 196.072 184.612 13 4 6 -11 33.9680 48.9788 13 4 6 -10 598.201 340.567 13 4 6 -9 824.920 413.841 13 4 6 -8 136.502 219.266 13 4 6 -7 330.591 322.887 13 4 6 -6 2.52545 177.679 13 4 6 -5-78.7100 248.901 13 4 6 -4 368.942 317.892 13 -4 -6 3 277.630 267.339 15 -4 -6 2-87.1885 176.387 15 -4 -6 1 114.320 60.6762 15 -4 -6 0 16.0134 86.2592 15 -4 -6 -1 548.420 405.598 15 -4 -6 -1 177.220 312.418 10 -4 -6 -2 493.339 305.928 15 -4 -6 -2 580.269 409.512 10 -4 -6 -3-49.2093 202.211 15 -4 -6 -3 85.6541 199.493 10 -4 -6 -4 498.821 365.867 15 -4 -6 -5 274.957 271.517 15 -4 -6 -6 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1475.81 2 -10 1 -8 1602.88 546.965 9 -10 1 -8 2505.27 921.702 8 -10 1 -8 2010.27 1406.93 7 -10 -1 -8 1580.31 590.608 11 -10 -1 -9 86.4556 164.095 16 -10 1 -9-78.0904 301.312 9 -10 -1 -9-840.848 413.427 9 -10 -1 -9-5.12920 273.029 8 -10 1 -9-356.915 342.246 8 -10 -1 -9-96.2047 209.331 11 -10 -1 -10 3829.68 1035.61 16 -10 1 -10 3638.05 826.027 9 -10 -1 -10 5120.31 1369.46 8 -10 1 -10 4339.90 1232.83 8 -10 -1 -10 3839.51 947.447 11 -10 1 -10 2647.09 889.422 11 -10 -1 -11 709.318 504.337 16 -10 1 -11 1701.90 648.508 9 -10 -1 -11 1873.09 874.864 8 -10 1 -11 1463.00 733.774 8 -10 -1 -11 494.996 329.600 11 -10 1 -11 1902.94 681.623 11 -10 -1 -12 484.932 255.223 16 -10 -1 -12 1056.87 668.277 8 -10 1 -12 575.235 450.541 8 -10 1 -12 590.266 490.120 11 -10 -1 -13-140.895 336.384 16 -10 -1 -13-182.843 283.346 8 -10 1 -13 245.980 321.529 8 -10 1 -13-284.699 356.069 11 -10 -1 -14 1177.35 627.612 16 -10 -1 -14 921.420 538.648 8 -10 1 -14 1258.23 714.690 8 -10 -1 -14 677.951 523.665 11 -10 1 -14 629.495 361.864 11 -10 -1 -15 485.879 347.561 16 -10 -1 -15 185.168 227.345 8 -10 1 -15 822.560 604.922 8 -10 -1 -15 307.124 422.588 11 -10 1 -15 47.0162 107.615 11 -10 -1 -16 1483.77 594.392 16 -10 -1 -16 1530.41 729.957 8 -10 1 -16 1692.36 804.127 8 -10 1 -16 269.979 206.163 11 -10 -1 -17 144.958 299.835 16 -10 -1 -17 284.243 383.421 8 -10 1 -17 321.354 313.327 8 -10 -1 -18-32.4038 33.7197 16 -10 1 -18-16.4237 164.770 8 -10 -1 -19 22.0089 63.3699 16 -10 1 -19 30.7533 123.318 8 -10 -1 -20-191.443 124.891 16 -10 1 -20 1529.32 483.487 11 10 2 -22-32.6927 204.330 14 10 2 -21 393.140 242.401 14 -10 2 21 155.893 163.333 12 10 2 -20 77.8956 17.3136 14 -10 2 20-27.5329 173.574 12 -10 -2 20-18.4603 26.7287 12 10 2 -19 1386.19 579.955 14 10 2 -18 327.567 334.396 14 10 2 -17 31.2066 70.6003 14 10 2 -16 242.872 244.632 14 10 2 -15-298.213 389.962 14 10 2 -14-97.4886 60.5331 14 10 2 -14 54.9358 217.742 13 -10 -2 13 1498.23 595.145 10 10 2 -13 1511.47 723.366 14 10 2 -13 1328.40 531.280 13 -10 -2 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1483.55 1220.80 2 -10 2 -2-483.018 603.260 1 10 -2 2 492.238 704.313 2 -10 2 -2 89.3165 268.490 5 10 -2 3 251.752 258.511 2 10 -2 4 875.243 721.629 2 -10 2 -4 883.388 473.529 7 10 -2 5-295.305 555.713 2 -10 2 -5 1711.74 1370.55 7 -10 -2 -6 4919.38 1148.88 16 -10 2 -6 4467.72 2255.31 7 -10 2 -7 14770.4 1722.70 9 -10 -2 -7 17745.0 2270.00 16 -10 -2 -7 15076.4 1809.47 11 -10 -2 -8 371.411 336.264 16 -10 2 -8-28.1078 220.307 9 -10 2 -8-169.338 152.005 8 -10 -2 -9-19.8836 234.521 16 -10 2 -9-26.0452 208.495 9 -10 2 -9 224.389 300.693 8 -10 -2 -9-383.535 372.514 11 -10 -2 -10 7494.36 1537.76 16 -10 2 -10 8389.04 1381.55 9 -10 2 -10 10362.9 1839.99 8 -10 -2 -10 7906.39 1398.46 11 -10 -2 -11 3572.42 1012.18 16 -10 2 -11 6170.90 1463.99 8 -10 -2 -11 8502.10 1473.82 11 -10 -2 -12 766.307 513.020 16 -10 2 -12 216.757 299.421 8 -10 2 -12 433.309 447.508 11 -10 -2 -13 416.842 446.508 16 -10 2 -13 599.416 531.800 8 -10 2 -13 345.956 380.196 11 -10 -2 -14 2540.61 915.339 16 -10 2 -14 2247.95 894.697 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1915.19 768.791 16 -10 -3 -13-9.91176 133.282 16 -10 3 -13-191.810 255.113 11 -10 -3 -14 2488.35 807.633 16 -10 3 -14 2622.36 811.806 11 -10 -3 -15-88.5728 73.5370 16 -10 3 -15-197.676 186.627 11 -10 -3 -16 372.433 249.079 16 -10 3 -16 602.678 338.188 11 -10 -3 -17-16.6298 88.4646 16 -10 -3 -18 0.51930 55.1244 16 10 4 -18 18.5745 69.5764 14 10 4 -17-16.4279 95.0613 14 10 4 -16 217.412 94.5706 14 10 4 -15 47.3525 216.812 14 10 4 -15-113.198 224.921 13 10 4 -14 17.5805 96.8052 14 10 4 -14 208.586 261.519 13 10 4 -13 225.535 243.628 14 10 4 -13-162.032 198.367 13 10 4 -12 154.714 263.226 14 10 4 -12 157.547 275.746 13 10 4 -11 418.651 264.680 13 10 4 -10-34.7259 75.9657 13 -10 -4 9-271.522 256.346 10 10 4 -9 234.357 304.033 13 -10 -4 8 84.6811 273.828 10 10 4 -8 260.784 179.031 13 -10 -4 7 215.861 203.388 10 10 4 -7-339.057 341.670 13 10 4 -6 382.115 332.133 13 -10 -4 6 76.7355 234.591 10 -10 -4 5-62.3336 181.208 10 10 4 -5 336.578 253.257 13 -10 -4 4 339.664 374.064 10 10 4 -4 289.519 209.048 13 -10 -4 3 2754.06 891.129 15 -10 -4 3 2698.67 862.282 10 -10 -4 2 1496.74 731.312 15 -10 -4 2 1989.06 849.457 10 -10 -4 1 1315.18 638.228 10 -10 -4 1 1339.81 588.456 15 -10 -4 0-184.054 233.943 15 -10 -4 0 136.232 268.875 10 -10 -4 -1 30.4968 265.528 15 -10 -4 -1 252.891 320.106 10 -10 -4 -2-60.2161 217.855 15 -10 -4 -2-20.4334 197.084 10 -10 -4 -3 711.592 469.621 15 -10 -4 -3 686.752 506.719 10 -10 -4 -4 194.189 265.268 10 -10 -4 -5 3176.17 955.117 10 -10 -4 -6 262.988 287.123 10 -10 -4 -7 2469.99 797.960 10 -10 -4 -7 3951.15 1125.54 16 -10 -4 -8 146.362 109.742 10 -10 -4 -8 77.6011 284.387 16 -10 -4 -9 278.155 299.161 10 -10 -4 -9 49.9611 371.289 16 -10 -4 -10 98.8878 249.643 10 -10 -4 -10 25.3047 530.548 16 -10 -4 -11 1642.42 580.633 10 -10 -4 -11 1998.12 734.539 16 -10 -4 -12 109.765 162.202 16 -10 4 -12-295.046 292.356 11 -10 -4 -13 447.290 373.195 16 -10 4 -13 236.556 219.696 11 -10 -4 -14-79.7071 153.074 16 -10 4 -14-274.260 186.288 11 -10 -4 -15-52.8581 122.514 16 10 5 -14-156.968 25.7535 13 10 5 -13-71.4891 16.7038 13 10 5 -12 267.027 216.385 14 10 5 -12-154.555 216.091 13 10 5 -11 824.655 398.250 14 10 5 -11 1053.27 470.358 13 10 5 -10 148.072 223.458 14 10 5 -10-17.7236 56.0722 13 10 5 -9-165.386 168.454 13 10 5 -8 218.695 179.578 13 10 5 -7-161.678 254.763 13 -10 -5 6 226.580 279.330 10 10 5 -6 0.81761 96.3556 13 -10 -5 5 325.156 310.437 10 10 5 -5 103.441 243.969 13 -10 -5 4 12.4834 94.6530 10 10 5 -4 119.538 197.925 13 -10 -5 3 1494.79 574.751 10 10 5 -3 1071.44 471.947 13 -10 -5 2 80.8284 102.063 15 -10 -5 2-251.442 389.936 10 10 5 -2 110.921 338.589 13 -10 -5 1 56.8860 184.891 15 -10 -5 1 273.958 332.304 10 -10 -5 0 127.979 303.630 15 -10 -5 0 28.0700 107.103 10 -10 -5 -1 93.1224 162.317 15 -10 -5 -1 58.6421 156.595 10 -10 -5 -2 433.983 341.365 10 -10 -5 -2-76.7626 37.7898 15 -10 -5 -3 384.665 364.277 15 -10 -5 -3 194.978 209.730 10 -10 -5 -4 11.4239 94.3607 10 -10 -5 -4 22.9837 71.5576 15 -10 -5 -5 37.4195 285.274 15 -10 -5 -5 233.188 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183.472 10 -17 2 2-39.2749 152.087 9 -17 -2 2 31.1105 68.0754 9 -17 -2 1 196.027 98.7800 10 -17 2 1 175.465 147.793 9 -17 -2 1 56.9200 108.036 9 -17 -2 0 226.675 256.626 10 -17 2 0-38.5063 76.9153 9 -17 -2 0-148.810 160.241 9 -17 -2 -1-69.5102 105.557 10 -17 2 -1-153.726 201.364 9 -17 -2 -1 22.8113 95.1245 9 -17 2 -2-140.552 175.539 9 -17 2 -3-177.017 208.696 9 -17 2 -3 112.774 194.055 11 -17 2 -4-201.199 176.378 9 -17 2 -4 244.775 250.648 11 -17 2 -5 128.768 141.604 9 -17 2 -5-361.360 239.213 11 -17 2 -6 1244.14 463.869 9 -17 2 -6-15.0213 58.4064 11 -17 2 -7 4861.38 841.557 9 -17 2 -7-89.0553 122.752 11 -17 2 -8 9326.49 1080.93 9 -17 2 -8 22.0176 8.10051 11 -17 2 -9 430.385 239.139 11 -17 2 -10-493.376 224.647 11 17 3 -11-53.1606 67.8601 14 17 3 -10 117.294 105.941 14 -17 -3 9 94.2382 137.227 10 17 3 -9 4.44148 77.8330 14 -17 -3 8-110.249 193.528 10 17 3 -8 59.5637 85.6020 14 -17 -3 7 36.3626 164.067 10 17 3 -7 269.621 242.840 14 -17 -3 6-62.5627 134.824 10 -17 -3 5 141.644 211.337 10 -17 -3 4 3205.54 789.034 10 -17 -3 3 489.140 357.692 10 -17 -3 2 396.051 287.473 10 -17 -3 1-1.98535 179.263 10 -17 -3 0 6.35376 153.251 10 -17 -3 -1 254.672 191.526 10 -17 -3 -2 186.424 179.719 10 -17 3 -2-86.7357 94.1881 11 -17 -3 -3 52.1039 159.958 10 -17 3 -3 269.012 208.859 11 -17 3 -4 351.546 221.669 11 -17 3 -5 474.910 278.639 11 -17 3 -6 635.764 289.472 11 -17 3 -7 188.667 156.378 11 -17 -4 6-143.889 144.782 10 -17 -4 5 335.175 217.014 10 17 4 -5 388.181 201.428 14 -17 -4 4 252.647 180.611 10 -17 -4 3 296.447 253.890 10 -17 -4 2-85.3138 152.351 10 -17 -4 1-53.0450 64.6802 10 -17 -4 0 429.105 255.738 10 -18 0 14 373.714 226.941 9 -18 0 14 841.634 396.341 12 -18 0 13 339.436 259.053 9 -18 0 13-34.0827 62.9836 12 -18 0 12 2000.23 501.845 9 -18 0 12 1417.60 556.299 12 -18 0 11 67.5776 237.023 9 -18 0 11-5.19974 146.288 12 -18 0 10 16.8755 76.2007 9 -18 0 9-68.6536 180.597 9 -18 0 8 155.731 242.263 9 -18 0 7-392.055 265.134 9 -18 0 6 928.456 425.186 9 -18 0 5 21.3774 146.367 9 -18 0 4 1193.22 496.467 9 -18 0 3 333.824 312.988 9 -18 0 2 3663.76 913.390 9 -18 0 1 594.079 324.613 9 -18 0 0 2826.62 771.700 9 -18 0 -1 38.1287 92.5421 9 -18 0 -2 1740.81 613.758 9 -18 0 -3-635.704 328.060 9 -18 0 -4 1756.50 627.991 9 -18 0 -5 66.9068 29.5262 9 -18 0 -6-748.844 338.712 9 -18 0 -7-43.8867 95.0538 9 -18 0 -8 3190.02 646.668 9 -18 0 -9 7010.41 852.718 9 -18 1 12 130.311 169.757 9 -18 1 11-75.9143 101.208 9 -18 1 10-69.4092 108.683 9 -18 1 9 14.5222 97.3828 9 -18 1 8 189.476 201.288 9 -18 -1 8 188.135 230.325 9 -18 1 7 89.1703 122.772 9 -18 -1 7 148.360 222.763 9 -18 1 6 336.737 158.867 9 -18 -1 6 8.87588 168.710 9 -18 1 5 2580.93 732.525 9 -18 -1 5 2696.30 738.010 9 -18 -1 4 46.8185 191.594 10 -18 1 4 379.609 248.867 9 -18 -1 4 88.5796 184.148 9 -18 -1 3-35.0851 25.3999 10 -18 1 3-338.192 239.181 9 -18 -1 2 1052.18 450.204 10 -18 1 2 1938.83 624.494 9 -18 -1 2 918.544 456.264 9 -18 1 1 100.952 69.7607 9 -18 -1 1 99.9275 168.397 9 -18 1 0 365.684 233.163 9 -18 -1 0 594.353 297.397 9 -18 1 -1-328.168 262.570 9 -18 -1 -1 519.754 322.287 9 -18 1 -2 298.476 187.247 9 -18 -1 -2-70.7152 107.688 9 -18 1 -3 1214.08 377.966 9 -18 -1 -3 884.231 394.257 9 -18 1 -4 807.098 371.996 9 -18 -1 -4 184.522 44.8508 9 -18 1 -5 458.119 329.455 9 -18 -1 -5 616.244 289.628 9 -18 1 -6 764.219 318.458 9 -18 -1 -6 277.779 221.611 9 -18 1 -7 2644.68 607.614 9 -18 -1 -7 989.964 371.432 9 -18 1 -8 5571.94 833.636 9 -18 1 -9 9808.54 983.368 9 -18 -2 12 39.7944 99.1119 9 -18 -2 11 309.091 230.126 9 -18 -2 10 60.1428 115.927 9 -18 -2 9 219.772 250.959 9 -18 -2 8 237.241 194.439 9 -18 -2 7 51.9039 79.8880 10 -18 -2 7-70.4181 110.434 9 -18 -2 6 126.499 95.4656 10 -18 -2 6 217.740 212.581 9 -18 -2 5 77.4740 195.564 10 -18 2 5 42.4099 72.2888 9 -18 -2 4 386.216 251.158 10 -18 2 4-135.450 194.074 9 -18 -2 4 141.363 180.402 9 -18 -2 3-224.823 258.107 10 -18 2 3-14.6901 73.0596 9 -18 -2 2 209.131 83.9823 10 -18 2 2-207.114 180.587 9 -18 -2 2 177.152 180.593 9 -18 -2 1 468.947 264.895 10 -18 2 1-190.571 209.135 9 -18 -2 1 274.407 175.772 9 -18 -2 0-5.20170 89.7413 10 -18 2 0-93.4345 113.688 9 -18 -2 0-307.936 205.399 9 -18 2 -1-51.3067 83.8947 9 -18 2 -2-427.567 237.825 9 -18 2 -3 625.719 301.769 9 -18 2 -4 566.800 278.762 9 -18 2 -5 1968.29 509.713 9 -18 2 -6 4669.82 720.016 9 -18 2 -6-9.65828 31.2698 11 -18 2 -7 9234.38 941.861 9 -18 -3 7 57.4198 85.0885 10 -18 -3 6 175.157 169.525 10 18 3 -6-90.9997 80.4362 14 -18 -3 5 206.659 152.398 10 18 3 -5 177.223 181.569 14 -18 -3 4 635.474 315.154 10 18 3 -4 78.0931 112.294 14 -18 -3 3-133.604 140.565 10 -18 -3 2 208.557 135.757 10 -18 -3 1-99.9218 180.307 10 -18 -3 0-91.9912 108.990 10 -18 -3 -1 132.154 165.911 10 -19 0 12-342.859 182.491 9 -19 0 11 223.683 157.435 9 -19 0 10 48.1735 47.8847 9 -19 0 9-95.3234 128.316 9 -19 0 8-64.6331 83.3886 9 -19 0 7-13.9563 85.2553 9 -19 0 6 110.095 157.527 9 -19 0 5-97.8786 158.860 9 -19 0 4 183.456 220.168 9 -19 0 3-24.6324 81.9497 9 -19 0 2 642.059 379.370 9 -19 0 1 15.9896 60.6315 9 -19 0 0 349.398 233.547 9 -19 0 -1-147.782 114.624 9 -19 0 -2-140.899 169.282 9 -19 0 -3 190.804 162.852 9 -19 0 -4 849.404 359.046 9 -19 0 -5-202.051 171.001 9 -19 0 -6 790.541 314.402 9 -19 0 -7 2400.62 519.407 9 -19 -1 11-264.169 176.727 9 -19 1 10-224.877 147.272 9 -19 -1 10-172.976 179.291 9 -19 1 9-71.9222 42.5640 9 -19 -1 9-278.584 188.892 9 -19 1 8-143.510 125.627 9 -19 -1 8 454.078 287.179 9 -19 1 7-21.8214 24.8237 9 -19 -1 7 186.903 156.013 9 -19 1 6 148.581 128.140 9 -19 -1 6-147.060 193.612 9 -19 1 5 592.187 283.126 9 -19 -1 5 446.952 252.203 9 -19 1 4 127.755 137.420 9 -19 -1 4 299.920 207.456 9 -19 1 3 630.700 336.953 9 -19 -1 3 770.997 404.912 9 -19 1 2 81.3203 170.861 9 -19 -1 2 120.317 150.380 9 -19 1 1-483.687 299.758 9 -19 -1 1 52.9341 149.362 9 -19 1 0 144.761 156.270 9 -19 -1 0 58.1185 119.289 9 -19 1 -1-440.684 287.286 9 -19 -1 -1-487.039 254.994 9 -19 1 -2-333.494 225.278 9 -19 -1 -2-307.947 196.745 9 -19 1 -3 375.504 171.826 9 -19 -1 -3-218.744 159.642 9 -19 1 -4-7.96892 114.444 9 -19 -1 -4-241.529 159.488 9 -19 1 -5 838.176 316.775 9 -19 -1 -5 256.923 194.396 9 -19 1 -6 2632.52 547.948 9 -19 1 -7 5618.76 702.100 9 -19 -2 8-15.4656 39.5852 9 -19 -2 7 78.4208 156.487 9 -19 -2 6 118.310 126.330 9 -19 -2 5 244.164 195.105 9 -19 -2 4 156.857 181.117 9 -19 -2 3-27.0003 51.5023 10 -19 2 3-299.696 171.526 9 -19 -2 3 147.775 206.245 9 -19 -2 2 28.3794 187.678 10 -19 2 2-250.405 158.750 9 -19 -2 2-307.912 180.807 9 -19 2 1-312.689 177.855 9 -19 2 0-143.691 119.958 9 -19 2 -1-123.286 109.697 9 -19 2 -2 82.6581 94.1176 9 -19 2 -3 1294.11 366.720 9 -20 0 8-24.1409 33.9757 9 -20 0 7-54.9237 64.3301 9 -20 0 6 71.3713 96.4410 9 -20 0 5 294.489 227.266 9 -20 0 4 545.818 281.665 9 -20 0 3 472.058 276.680 9 -20 0 2-357.192 268.986 9 -20 0 1-638.933 272.093 9 -20 0 0-210.628 83.8538 9 -20 0 -1-245.861 165.405 9 -20 0 -2 1962.03 440.409 9 -20 0 -3 190.769 145.711 9 -20 -1 8 35.2301 68.6105 9 -20 -1 7 29.4843 94.0070 9 -20 1 6 66.8531 131.870 9 -20 -1 6 445.401 247.477 9 -20 1 5 30.5638 30.1688 9 -20 -1 5 147.772 114.129 9 -20 1 4-163.387 128.449 9 -20 -1 4 12.4565 104.994 9 -20 1 3 9.83163 60.0587 9 -20 -1 3 208.789 165.222 9 -20 1 2-162.953 135.014 9 -20 -1 2 184.266 159.997 9 -20 1 1-333.435 184.381 9 -20 -1 1-161.334 140.177 9 -20 1 0-134.174 135.646 9 -20 -1 0 118.725 138.139 9 -20 1 -1 38.6546 40.4706 9 -20 -1 -1-572.453 227.379 9 -20 1 -2 483.559 216.130 9 0 0 0 0.00 0.00 0 TITL exp_9608 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 16.840531 5.946293 21.001155 90.0000 96.3098 90.0000 ZERR 9.00 0.002446 0.001185 0.003654 0.0000 0.0133 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 99.00 90.00 9.00 9.00 TREF HKLF 4 END ; _shelx_hkl_checksum 48772 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp N1 N -0.1457(3) -0.2762(11) 0.5416(3) 0.1079(19) Uani 1 1 d . . C1 C 0.3687(3) 0.2940(12) 0.3728(3) 0.0887(18) Uani 1 1 d . . H1 H 0.343602 0.155892 0.376032 0.106 Uiso 1 1 calc R U C2 C 0.4026(3) 0.3975(15) 0.4268(3) 0.105(2) Uani 1 1 d . . H2 H 0.399064 0.331735 0.466542 0.126 Uiso 1 1 calc R U C3 C 0.4429(4) 0.6039(15) 0.4229(4) 0.106(2) Uani 1 1 d . . H3 H 0.465002 0.673870 0.460292 0.128 Uiso 1 1 calc R U C4 C 0.4500(3) 0.7013(13) 0.3662(3) 0.099(2) Uani 1 1 d . . H4 H 0.476861 0.837536 0.364634 0.119 Uiso 1 1 calc R U C5 C 0.4165(3) 0.5960(10) 0.3082(3) 0.0717(13) Uani 1 1 d . . C6 C 0.3711(3) 0.3934(10) 0.3110(3) 0.0735(14) Uani 1 1 d . . C7 C 0.3347(3) 0.2982(9) 0.2540(3) 0.0720(14) Uani 1 1 d . . C8 C 0.3458(3) 0.3989(10) 0.1942(3) 0.0749(14) Uani 1 1 d . . C9 C 0.3920(3) 0.6011(11) 0.1927(3) 0.0798(16) Uani 1 1 d . . C10 C 0.4250(3) 0.6911(10) 0.2494(3) 0.0835(16) Uani 1 1 d . . H10 H 0.454521 0.822832 0.248326 0.100 Uiso 1 1 calc R U C11 C 0.4003(3) 0.6970(12) 0.1318(3) 0.096(2) Uani 1 1 d . . H11 H 0.431132 0.826122 0.130034 0.115 Uiso 1 1 calc R U C12 C 0.3658(4) 0.6100(15) 0.0773(3) 0.110(3) Uani 1 1 d . . H12 H 0.372366 0.678673 0.038420 0.132 Uiso 1 1 calc R U C13 C 0.3195(4) 0.4151(14) 0.0786(3) 0.104(2) Uani 1 1 d . . H13 H 0.296035 0.354125 0.040294 0.124 Uiso 1 1 calc R U C14 C 0.3083(3) 0.3127(12) 0.1350(3) 0.0871(17) Uani 1 1 d . . H14 H 0.275990 0.185837 0.134938 0.105 Uiso 1 1 calc R U C15 C 0.2833(3) 0.0973(10) 0.2533(3) 0.0767(14) Uani 1 1 d . . H15 H 0.293764 -0.020271 0.226287 0.092 Uiso 1 1 calc R U C16 C 0.2223(3) 0.0719(10) 0.2891(3) 0.0763(14) Uani 1 1 d . . H16 H 0.213996 0.186085 0.317828 0.092 Uiso 1 1 calc R U C17 C 0.1676(3) -0.1224(10) 0.2863(3) 0.0745(14) Uani 1 1 d . . C18 C 0.1675(3) -0.2920(11) 0.2405(3) 0.0869(17) Uani 1 1 d . . H18 H 0.203440 -0.288856 0.209906 0.104 Uiso 1 1 calc R U C19 C 0.1116(4) -0.4688(11) 0.2416(3) 0.101(2) Uani 1 1 d . . H19 H 0.109730 -0.582712 0.211110 0.121 Uiso 1 1 calc R U C20 C 0.0593(4) -0.4714(13) 0.2887(3) 0.099(2) Uani 1 1 d . . H20 H 0.023517 -0.590418 0.289396 0.119 Uiso 1 1 calc R U C21 C 0.0584(3) -0.3079(12) 0.3333(3) 0.0902(19) Uani 1 1 d . . C22 C 0.1131(3) -0.1333(11) 0.3308(3) 0.0819(16) Uani 1 1 d . . H22 H 0.112842 -0.017886 0.360682 0.098 Uiso 1 1 calc R U C23 C 0.0020(3) -0.3050(12) 0.3858(3) 0.096(2) Uani 1 1 d . . H23 H 0.005816 -0.179252 0.412336 0.115 Uiso 1 1 calc R U C24 C -0.0483(4) -0.4487(13) 0.3979(4) 0.112(2) Uani 1 1 d . . H24 H -0.054498 -0.570306 0.369889 0.135 Uiso 1 1 calc R U C25 C -0.0979(4) -0.4505(14) 0.4492(3) 0.095(2) Uani 1 1 d . . C26 C -0.1015(4) -0.2692(13) 0.4911(3) 0.103(2) Uani 1 1 d . . H26 H -0.072777 -0.139429 0.484264 0.123 Uiso 1 1 calc R U C27 C -0.1861(4) -0.4624(15) 0.5485(4) 0.113(3) Uani 1 1 d . . H27 H -0.216372 -0.470179 0.582867 0.136 Uiso 1 1 calc R U C28 C -0.1871(4) -0.6401(17) 0.5100(4) 0.120(3) Uani 1 1 d . . H28 H -0.217547 -0.765580 0.517735 0.144 Uiso 1 1 calc R U C29 C -0.1438(4) -0.6377(13) 0.4600(3) 0.107(2) Uani 1 1 d . . H29 H -0.144579 -0.760933 0.432653 0.128 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 N1 0.102(4) 0.094(4) 0.128(5) -0.011(4) 0.012(3) 0.011(3) C1 0.066(3) 0.107(5) 0.093(4) 0.004(4) 0.004(3) -0.005(3) C2 0.069(3) 0.153(8) 0.092(4) 0.008(5) 0.009(3) -0.007(4) C3 0.083(4) 0.132(7) 0.105(5) -0.032(5) 0.015(3) -0.007(4) C4 0.071(3) 0.094(5) 0.132(6) -0.024(5) 0.012(3) -0.004(3) C5 0.065(3) 0.065(3) 0.086(4) -0.005(3) 0.011(2) 0.004(3) C6 0.056(2) 0.074(3) 0.091(4) -0.006(3) 0.011(2) 0.005(3) C7 0.063(3) 0.064(3) 0.091(4) 0.004(3) 0.013(2) 0.007(3) C8 0.068(3) 0.071(3) 0.086(4) -0.002(3) 0.012(2) 0.002(3) C9 0.060(3) 0.079(4) 0.103(4) 0.011(3) 0.016(3) 0.002(3) C10 0.060(3) 0.067(3) 0.123(5) -0.002(4) 0.009(3) -0.001(3) C11 0.076(3) 0.093(5) 0.117(5) 0.028(4) 0.011(3) -0.003(3) C12 0.093(4) 0.134(7) 0.105(5) 0.035(5) 0.014(4) 0.008(5) C13 0.098(4) 0.125(6) 0.088(4) 0.007(4) 0.004(3) -0.003(4) C14 0.080(3) 0.088(4) 0.093(4) -0.002(4) 0.007(3) -0.007(3) C15 0.069(3) 0.064(3) 0.096(4) -0.001(3) 0.005(3) 0.003(3) C16 0.068(3) 0.071(3) 0.087(3) -0.001(3) 0.001(2) 0.002(3) C17 0.065(3) 0.064(3) 0.092(4) 0.011(3) -0.003(2) -0.006(2) C18 0.078(3) 0.076(4) 0.102(4) 0.005(4) -0.013(3) 0.001(3) C19 0.115(5) 0.063(4) 0.113(5) -0.007(4) -0.039(4) 0.002(4) C20 0.091(4) 0.087(5) 0.113(5) 0.030(4) -0.016(4) -0.015(4) C21 0.086(4) 0.086(4) 0.092(4) 0.025(4) -0.019(3) -0.020(4) C22 0.078(3) 0.084(4) 0.080(3) 0.007(3) -0.009(3) -0.014(3) C23 0.086(4) 0.090(4) 0.105(4) 0.031(4) -0.017(3) -0.016(4) C24 0.105(5) 0.103(6) 0.123(6) 0.026(5) -0.013(4) -0.016(4) C25 0.083(4) 0.120(6) 0.080(4) 0.014(4) 0.004(3) 0.023(4) C26 0.097(4) 0.094(5) 0.118(5) 0.002(5) 0.016(4) 0.004(4) C27 0.080(4) 0.120(7) 0.137(7) -0.010(6) 0.004(4) 0.007(4) C28 0.097(5) 0.141(8) 0.119(6) 0.005(6) -0.001(4) -0.019(5) C29 0.121(5) 0.094(5) 0.098(5) -0.002(4) -0.019(4) -0.007(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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 C27 N1 C26 116.5(7) C2 C1 C6 121.3(7) C1 C2 C3 120.4(7) C4 C3 C2 121.2(7) C3 C4 C5 120.1(7) C10 C5 C4 120.9(6) C10 C5 C6 119.3(5) C4 C5 C6 119.7(6) C7 C6 C1 123.7(6) C7 C6 C5 119.3(5) C1 C6 C5 117.0(5) C6 C7 C8 119.8(5) C6 C7 C15 122.4(5) C8 C7 C15 117.8(5) C7 C8 C14 122.0(6) C7 C8 C9 119.8(5) C14 C8 C9 118.1(6) C10 C9 C11 123.8(6) C10 C9 C8 118.5(6) C11 C9 C8 117.6(6) C9 C10 C5 123.2(6) C12 C11 C9 122.8(7) C11 C12 C13 119.8(7) C14 C13 C12 121.2(7) C13 C14 C8 120.4(6) C16 C15 C7 124.7(5) C15 C16 C17 125.3(6) C22 C17 C18 118.9(5) C22 C17 C16 118.0(6) C18 C17 C16 123.2(5) C17 C18 C19 118.5(6) C20 C19 C18 119.6(6) C21 C20 C19 122.6(6) C20 C21 C22 117.0(6) C20 C21 C23 124.1(6) C22 C21 C23 118.9(6) C17 C22 C21 123.5(6) C24 C23 C21 128.7(8) C23 C24 C25 128.4(9) C29 C25 C26 116.9(6) C29 C25 C24 120.6(8) C26 C25 C24 122.5(8) N1 C26 C25 122.1(7) N1 C27 C28 125.0(8) C27 C28 C29 119.7(9) C28 C29 C25 119.7(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C27 1.316(9) N1 C26 1.361(8) C1 C2 1.359(8) C1 C6 1.429(8) C2 C3 1.410(10) C3 C4 1.340(9) C4 C5 1.430(8) C5 C10 1.379(7) C5 C6 1.432(8) C6 C7 1.403(7) C7 C8 1.422(7) C7 C15 1.474(7) C8 C14 1.425(8) C8 C9 1.435(8) C9 C10 1.367(8) C9 C11 1.420(8) C11 C12 1.331(9) C12 C13 1.398(10) C13 C14 1.364(8) C15 C16 1.345(6) C16 C17 1.475(7) C17 C22 1.382(7) C17 C18 1.393(8) C18 C19 1.413(8) C19 C20 1.396(8) C20 C21 1.352(9) C21 C22 1.392(8) C21 C23 1.533(8) C23 C24 1.249(8) C24 C25 1.434(9) C25 C29 1.388(10) C25 C26 1.397(9) C27 C28 1.329(10) C28 C29 1.343(9)