#------------------------------------------------------------------------------ #$Date: 2021-06-17 01:38:11 +0300 (Thu, 17 Jun 2021) $ #$Revision: 266500 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/39/4003956.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_4003956 loop_ _publ_author_name 'Sakamaki, Takumi' 'Nakamuro, Takayuki' 'Yamashita, Keitaro' 'Hirata, Kunio' 'Shang, Rui' 'Nakamura, Eiichi' _publ_section_title ; B2N2-Doped Dibenzo[a,m]Rubicene: Modular Synthesis, Properties, and Coordination-Induced Color Tunability ; _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/acs.chemmater.1c01441 _journal_year 2021 _chemical_formula_moiety 'C184 H104' _chemical_formula_sum 'C42 H26' _chemical_formula_weight 530.63 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-12-03 _audit_creation_method ; Olex2 1.3 (compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938) ; _cell_angle_alpha 90 _cell_angle_beta 92.09 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 20.690 _cell_length_b 6.200 _cell_length_c 22.000 _cell_measurement_temperature 293(2) _cell_volume 2820.239 _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.943 _diffrn_measured_fraction_theta_max 0.943 _diffrn_radiation_wavelength 0.700 _diffrn_reflns_av_R_equivalents 0.0613 _diffrn_reflns_av_unetI/netI 0.0179 _diffrn_reflns_Laue_measured_fraction_full 0.943 _diffrn_reflns_Laue_measured_fraction_max 0.943 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 41002 _diffrn_reflns_point_group_measured_fraction_full 0.943 _diffrn_reflns_point_group_measured_fraction_max 0.943 _diffrn_reflns_theta_full 24.286 _diffrn_reflns_theta_max 24.286 _diffrn_reflns_theta_min 1.825 _exptl_absorpt_coefficient_mu 0.017 _exptl_crystal_density_diffrn 0.312 _exptl_crystal_F_000 278 _refine_diff_density_max 0.785 _refine_diff_density_min -0.349 _refine_diff_density_rms 0.064 _refine_ls_extinction_coef 0.040(2) _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 1.059 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 209 _refine_ls_number_reflns 2264 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0552 _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^)+(0.0774P)^2^+4.8858P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1409 _refine_ls_wR_factor_ref 0.1429 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2114 _reflns_number_total 2264 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cm1c01441_si_002.cif _cod_data_source_block xscale _cod_original_cell_volume 2820.2 _cod_database_code 4003956 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C001(H001), C002(H002), C005(H005), C008(H008), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00M(H00M) ; _shelx_res_file ; TITL xscale_a.res in C2/c xscale.res created by SHELXL-2018/3 at 13:43:56 on 03-Dec-2019 REM Old TITL REM SHELXT solution in C2/c: R1 0.138, Rweak 0.029, Alpha 0.028 REM 0.649 for 232 systematic absences, Orientation as input REM Formula found by SHELXT: C23 CELL 0.7 20.69 6.2 22 90 92.092 90 ZERR 1 0 0 0 0 0 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H DISP C 0.0033 0.0016 11.1819 DISP H -0 0 0.6234 UNIT 42 26 L.S. 10 PLAN 5 2 CONF BOND LIST 6 fmap 2 MORE -1 ACTA BOND $H REM REM REM WGHT 0.077400 4.885800 EXTI 0.039988 FVAR 0.50216 C001 1 0.304704 0.788632 0.423149 11.00000 0.02471 0.02614 = 0.02411 -0.00422 0.00138 0.00500 AFIX 43 H001 2 0.267122 0.768447 0.399340 11.00000 -1.20000 AFIX 0 C002 1 0.342165 0.968163 0.413678 11.00000 0.03234 0.02328 = 0.01849 0.00026 0.00301 0.00667 AFIX 43 H002 2 0.330456 1.065059 0.382941 11.00000 -1.20000 AFIX 0 C003 1 0.212852 0.363589 0.376353 11.00000 0.02879 0.02541 = 0.01970 -0.00015 -0.00043 0.01044 C004 1 0.284721 0.437609 0.477966 11.00000 0.02452 0.02349 = 0.02299 -0.00130 0.00562 0.00639 C005 1 0.128554 0.214554 0.307997 11.00000 0.02685 0.02539 = 0.03025 -0.00544 0.00132 0.00091 AFIX 43 H005 2 0.092756 0.125873 0.301244 11.00000 -1.20000 AFIX 0 C006 1 0.321848 0.634775 0.467975 11.00000 0.02681 0.02352 = 0.02460 -0.00127 0.00853 0.00535 C007 1 0.297609 0.336993 0.534654 11.00000 0.02285 0.02595 = 0.01961 -0.00466 0.00089 0.00652 C008 1 0.207334 0.461991 0.270389 11.00000 0.03701 0.02619 = 0.01807 0.00176 0.00172 0.00062 AFIX 43 H008 2 0.223932 0.538640 0.238141 11.00000 -1.20000 AFIX 0 C009 1 0.236400 0.338270 0.440829 11.00000 0.02596 0.02485 = 0.01966 0.00018 0.00192 0.00925 C00A 1 0.158943 0.224915 0.365497 11.00000 0.03337 0.02299 = 0.02195 0.00206 0.00628 0.00939 C00B 1 0.238065 0.473419 0.327413 11.00000 0.02652 0.02909 = 0.02396 -0.00325 0.00041 0.00199 AFIX 43 H00B 2 0.275603 0.554675 0.332939 11.00000 -1.20000 AFIX 0 C00C 1 0.397615 1.004947 0.450081 11.00000 0.02964 0.02615 = 0.02608 -0.00124 0.00475 -0.00029 AFIX 43 H00C 2 0.423954 1.122865 0.442626 11.00000 -1.20000 AFIX 0 C00D 1 0.375416 0.683356 0.508415 11.00000 0.03078 0.02834 = 0.01996 0.00019 0.00512 0.01136 C00E 1 0.151984 0.337251 0.260862 11.00000 0.03349 0.02985 = 0.01961 -0.00320 -0.00592 0.00452 AFIX 43 H00E 2 0.130687 0.336104 0.222898 11.00000 -1.20000 AFIX 0 C00F 1 0.505589 0.842276 0.674273 11.00000 0.04461 0.03214 = 0.02046 -0.00377 0.00321 -0.01115 AFIX 43 H00F 2 0.507975 0.971266 0.695814 11.00000 -1.20000 AFIX 0 C00G 1 0.413121 0.866391 0.496930 11.00000 0.02633 0.03406 = 0.02294 -0.00419 -0.00125 0.00483 AFIX 43 H00G 2 0.449519 0.894233 0.521744 11.00000 -1.20000 AFIX 0 C00H 1 0.499684 0.462013 0.608689 11.00000 0.03205 0.02894 = 0.03695 -0.00330 0.00759 0.00116 AFIX 43 H00H 2 0.497414 0.333998 0.586682 11.00000 -1.20000 AFIX 0 C00I 1 0.557485 0.694641 0.678336 11.00000 0.03091 0.05520 = 0.02283 0.00499 -0.00525 -0.00854 AFIX 43 H00I 2 0.593741 0.723435 0.703247 11.00000 -1.20000 AFIX 0 C00J 1 0.553525 0.506054 0.644592 11.00000 0.02744 0.04558 = 0.03100 0.01632 0.00544 0.01064 AFIX 43 H00J 2 0.587714 0.408606 0.646345 11.00000 -1.20000 AFIX 0 C00K 1 0.348014 0.402201 0.577908 11.00000 0.03046 0.03039 = 0.03320 -0.00575 0.00174 0.00847 C00L 1 0.448044 0.607722 0.604783 11.00000 0.02710 0.03602 = 0.03274 -0.00589 -0.00005 0.00169 C00M 1 0.452130 0.796191 0.638920 11.00000 0.03394 0.03464 = 0.02966 -0.00493 -0.00156 0.00720 AFIX 43 H00M 2 0.417652 0.892520 0.637545 11.00000 -1.20000 AFIX 0 C00N 1 0.389857 0.560277 0.563798 11.00000 0.03530 0.03087 = 0.02609 -0.00033 0.00328 0.00738 HKLF 4 REM xscale_a.res in C2/c REM wR2 = 0.1429, GooF = S = 1.059, Restrained GooF = 1.059 for all data REM R1 = 0.0552 for 2114 Fo > 4sig(Fo) and 0.0574 for all 2264 data REM 209 parameters refined using 0 restraints END WGHT 0.0775 4.8850 REM Highest difference peak 0.785, deepest hole -0.349, 1-sigma level 0.064 ; _shelx_res_checksum 5262 _shelx_hkl_file ; 0 0 1 0.06 0.18 0 0 1 0.23 0.23 0 0 1 0.09 0.17 0 0 -1 0.24 0.21 0 0 -1 0.26 0.22 0 0 -1 0.11 0.16 0 0 2 1688.83 73.90 0 0 2 1514.92 66.56 0 0 2 1847.28 80.85 0 0 2 1855.01 81.25 0 0 -2 1499.46 65.84 0 0 -2 1691.40 74.07 0 0 -2 1659.20 72.68 0 0 -2 1608.96 70.50 0 0 -2 1522.65 66.95 0 0 3 0.71 0.68 0 0 3 0.86 0.74 0 0 3 0.95 0.77 0 0 3 0.86 0.55 0 0 3 0.73 0.63 0 0 3 0.55 0.59 0 0 -3 0.71 0.79 0 0 -3 0.67 0.65 0 0 -3 0.34 0.77 0 0 -3 0.58 0.66 0 0 -3 0.61 0.64 0 0 -3 1.06 0.79 0 0 4 705.16 31.68 0 0 4 754.89 34.09 0 0 4 701.17 31.90 0 0 4 646.81 29.23 0 0 4 766.99 34.55 0 0 4 684.29 31.02 0 0 -4 647.84 29.42 0 0 -4 598.75 27.25 0 0 -4 559.46 25.33 0 0 -4 621.56 28.02 0 0 -4 766.99 34.79 0 0 -4 628.90 28.39 0 0 5 0.02 1.51 0 0 5 0.60 1.82 0 0 5 0.15 1.51 0 0 5 0.44 1.20 0 0 5 0.52 1.42 0 0 5 0.11 1.41 0 0 -5 0.28 1.54 0 0 -5 0.31 1.35 0 0 -5 0.65 1.61 0 0 -5 1.06 1.34 0 0 -5 0.67 1.25 0 0 -5 0.11 1.58 0 0 6 154.45 8.58 0 0 6 178.03 9.71 0 0 6 168.62 9.09 0 0 6 177.90 9.21 0 0 6 238.71 12.10 0 0 6 156.00 8.47 0 0 -6 166.30 9.09 0 0 -6 149.44 7.99 0 0 -6 170.55 9.04 0 0 -6 167.98 8.69 0 0 -6 146.86 7.79 0 0 -6 155.48 8.45 0 0 7 1.97 1.56 0 0 7 0.34 1.37 0 0 7 -0.17 1.11 0 0 7 0.85 0.98 0 0 7 0.26 1.06 0 0 7 1.01 1.24 0 0 -7 0.31 1.17 0 0 -7 0.94 1.21 0 0 -7 0.59 1.19 0 0 -7 1.01 1.09 0 0 -7 2.04 1.19 0 0 -7 0.49 1.16 0 0 8 2.43 1.56 0 0 8 0.84 1.30 0 0 8 0.86 1.40 0 0 8 0.84 1.12 0 0 8 0.38 1.22 0 0 8 1.39 1.53 0 0 -8 1.49 1.44 0 0 -8 1.12 1.20 0 0 -8 0.49 1.14 0 0 -8 1.54 1.11 0 0 -8 1.54 1.08 0 0 -8 0.24 1.28 0 0 9 -0.08 1.06 0 0 9 0.14 1.32 0 0 9 1.04 1.63 0 0 9 0.35 1.57 0 0 9 0.50 1.27 0 0 9 -0.07 1.70 0 0 -9 0.34 1.30 0 0 -9 -0.17 1.49 0 0 -9 0.46 1.25 0 0 -9 -0.21 1.39 0 0 -9 -0.52 1.37 0 0 -9 0.23 1.25 0 0 10 126.25 7.74 0 0 10 109.59 7.36 0 0 10 127.71 8.36 0 0 10 108.36 7.66 0 0 10 114.81 7.45 0 0 10 108.02 7.61 0 0 -10 114.68 7.59 0 0 -10 109.48 7.28 0 0 -10 121.13 7.54 0 0 -10 115.99 7.46 0 0 -10 110.89 7.43 0 0 -10 107.60 6.99 0 0 11 -0.01 1.78 0 0 11 -0.04 1.32 0 0 11 -0.06 1.59 0 0 -11 0.92 1.81 0 0 -11 0.98 1.81 0 0 -11 0.75 1.50 0 0 12 210.11 11.87 0 0 12 189.49 11.23 0 0 12 182.15 11.22 0 0 12 199.28 12.21 0 0 12 203.02 11.91 0 0 12 191.30 11.76 0 0 -12 177.51 10.53 0 0 -12 193.10 11.56 0 0 -12 196.84 11.64 0 0 -12 189.88 11.16 0 0 -12 185.11 11.03 0 0 -12 188.08 10.86 0 0 13 0.39 1.71 0 0 13 -0.40 1.77 0 0 13 0.76 1.88 0 0 -13 -0.58 1.63 0 0 -13 -0.22 1.47 0 0 -13 0.67 1.43 0 0 14 18.58 3.52 0 0 14 19.37 3.27 0 0 14 18.92 3.11 0 0 14 18.82 2.82 0 0 14 18.69 3.09 0 0 14 19.19 3.66 0 0 -14 15.66 2.78 0 0 -14 19.10 3.10 0 0 -14 17.29 2.98 0 0 -14 18.36 2.85 0 0 -14 18.47 2.90 0 0 -14 16.55 2.88 0 0 15 0.62 1.95 0 0 15 0.22 1.71 0 0 15 -0.44 1.93 0 0 15 -0.65 1.44 0 0 15 -0.37 1.93 0 0 15 0.43 2.16 0 0 -15 0.30 1.67 0 0 -15 -0.50 1.66 0 0 -15 0.14 1.57 0 0 -15 0.52 1.52 0 0 -15 0.72 1.52 0 0 -15 0.57 1.85 0 0 16 447.78 23.82 0 0 17 0.10 1.82 0 0 17 0.13 1.79 0 0 17 -0.32 2.12 0 0 17 -0.17 2.66 0 0 17 0.26 2.12 0 0 17 0.50 2.42 0 0 -17 0.29 1.83 0 0 -17 -0.31 1.96 0 0 -17 0.06 1.61 0 0 -17 -0.45 2.00 0 0 -17 -0.51 1.73 0 0 -17 -0.45 1.81 0 0 18 16.90 3.21 0 0 18 16.77 3.28 0 0 18 16.00 3.43 0 0 18 16.57 4.13 0 0 18 14.11 3.37 0 0 18 15.14 3.69 0 0 -18 14.02 3.01 0 0 -18 19.23 3.49 0 0 -18 15.05 3.07 0 0 -18 13.29 2.83 0 0 -18 15.83 3.32 0 0 -18 15.51 2.99 0 0 19 0.94 2.40 0 0 19 0.43 1.98 0 0 19 0.32 2.08 0 0 19 0.50 1.75 0 0 19 0.17 2.02 0 0 19 1.22 2.67 0 0 -19 -0.01 1.95 0 0 -19 -0.23 1.84 0 0 -19 0.26 1.83 0 0 -19 0.01 1.69 0 0 -19 0.36 1.69 0 0 -19 0.13 2.22 0 0 20 272.19 15.88 0 0 20 254.41 15.51 0 0 20 272.71 16.36 0 0 20 271.29 17.51 0 0 20 280.31 16.72 0 0 20 254.67 16.53 0 0 -20 286.75 16.76 0 0 -20 281.08 16.97 0 0 -20 265.75 15.81 0 0 -20 295.38 16.99 0 0 -20 265.37 15.84 0 0 -20 282.11 16.45 0 0 21 -0.39 3.02 0 0 21 0.88 2.10 0 0 21 -0.39 2.40 0 0 21 0.41 1.92 0 0 21 -0.44 2.26 0 0 21 -0.64 3.05 0 0 -21 -0.16 2.26 0 0 -21 0.15 2.06 0 0 -21 0.20 2.27 0 0 -21 -0.76 2.25 0 0 -21 -0.36 1.95 0 0 -21 0.20 2.23 0 0 22 330.43 21.00 0 0 22 328.75 19.23 0 0 22 337.77 19.79 0 0 22 374.09 20.87 0 0 22 327.98 19.23 0 0 22 323.73 20.73 0 0 -22 344.60 19.99 0 0 -22 301.18 17.67 0 0 -22 352.84 20.26 0 0 -22 328.49 19.09 0 0 -22 328.49 18.76 0 0 -22 315.61 18.90 0 0 23 -0.03 3.10 0 0 23 0.63 2.11 0 0 23 0.76 2.43 0 0 23 1.49 2.14 0 0 23 -0.14 2.13 0 0 23 0.15 2.91 0 0 -23 -0.35 2.30 0 0 -23 0.34 2.21 0 0 -23 0.44 2.41 0 0 -23 -0.38 2.31 0 0 -23 0.75 1.96 0 0 -23 1.17 2.51 0 0 24 20.30 5.24 0 0 24 16.10 3.68 0 0 24 14.45 3.73 0 0 24 13.73 3.26 0 0 24 13.32 3.48 0 0 24 15.15 4.59 0 0 -24 19.19 3.93 0 0 -24 14.02 3.49 0 0 -24 16.48 3.68 0 0 -24 17.78 3.86 0 0 -24 16.94 3.54 0 0 -24 13.87 3.79 0 0 25 -0.62 2.16 0 0 25 -0.44 2.62 0 0 25 -0.21 2.35 0 0 25 -0.30 3.29 0 0 25 0.70 2.32 0 0 25 0.24 3.67 0 0 -25 -0.33 2.73 0 0 -25 -0.86 2.50 0 0 -25 0.11 2.56 0 0 -25 0.67 2.37 0 0 -25 0.03 2.56 0 0 -25 0.55 2.25 0 -2 0 97.77 5.32 0 -2 0 115.71 6.37 0 -2 0 118.88 6.51 0 -2 0 117.74 6.40 0 -2 0 107.93 5.94 0 -2 0 115.78 6.44 0 2 0 110.37 6.05 0 2 0 116.43 6.26 0 2 0 104.50 5.60 0 2 0 105.53 5.61 0 2 0 130.24 7.11 0 2 0 109.39 5.84 0 -2 1 245.66 12.38 0 -2 1 232.27 11.65 0 -2 1 256.60 12.87 0 -2 1 242.19 12.15 0 -2 1 244.76 12.20 0 -2 1 237.29 11.65 0 -2 -1 275.29 13.04 0 -2 -1 242.57 11.71 0 -2 -1 251.33 11.80 0 -2 -1 232.01 11.13 0 -2 -1 248.63 11.77 0 -2 -1 251.72 12.04 0 2 1 238.19 11.38 0 2 1 249.40 11.81 0 2 1 279.67 13.35 0 2 1 223.38 10.52 0 2 1 229.69 10.78 0 2 1 236.00 11.14 0 2 -1 236.26 11.67 0 2 -1 246.05 12.21 0 2 -1 226.47 11.16 0 2 -1 233.04 11.46 0 2 -1 219.64 11.31 0 2 -1 249.01 12.37 0 -2 2 252.49 12.80 0 -2 2 227.88 11.93 0 -2 2 234.71 12.14 0 -2 2 262.79 12.99 0 -2 2 233.55 12.00 0 -2 2 231.75 11.85 0 -2 -2 247.08 11.60 0 -2 -2 267.43 12.17 0 -2 -2 309.81 14.22 0 -2 -2 228.79 10.71 0 -2 -2 244.50 11.40 0 -2 -2 253.90 11.67 0 2 2 263.95 12.20 0 2 2 237.29 10.94 0 2 2 264.46 12.34 0 2 2 249.40 11.41 0 2 2 255.83 11.65 0 2 2 245.15 11.28 0 2 -2 237.42 12.02 0 2 -2 229.04 11.71 0 2 -2 235.87 11.78 0 2 -2 220.54 11.15 0 2 -2 241.80 12.55 0 2 -2 238.45 12.19 0 -2 3 21.38 2.55 0 -2 3 15.37 2.25 0 -2 3 15.28 2.36 0 -2 3 18.96 2.21 0 -2 3 18.22 2.36 0 -2 3 16.88 2.29 0 -2 -3 23.72 5.17 0 -2 -3 20.59 1.65 0 -2 -3 30.27 2.11 0 2 3 28.04 4.63 0 2 3 26.91 4.78 0 2 -3 20.87 2.44 0 2 -3 18.86 2.21 0 2 -3 18.02 2.28 0 2 -3 15.05 2.29 0 2 -3 19.95 2.38 0 2 -3 14.84 1.96 0 -2 4 44.15 3.60 0 -2 4 43.99 3.88 0 -2 4 46.66 4.12 0 -2 4 46.86 4.00 0 -2 4 43.10 3.81 0 -2 4 52.91 4.51 0 2 -4 43.53 3.78 0 2 -4 43.27 3.78 0 2 -4 45.34 3.85 0 2 -4 47.79 3.82 0 2 -4 52.57 4.48 0 2 -4 45.76 3.72 0 -2 5 626.32 30.29 0 -2 5 630.70 30.35 0 -2 5 601.97 28.95 0 -2 5 577.11 27.34 0 -2 5 579.69 27.76 0 -2 5 593.21 28.57 0 2 -5 641.40 30.90 0 2 -5 613.18 29.27 0 2 -5 547.10 26.36 0 2 -5 564.48 26.87 0 2 -5 583.81 27.79 0 2 -5 562.04 27.10 0 -2 6 1090.59 50.87 0 -2 6 1049.50 48.91 0 -2 6 1054.78 48.94 0 -2 6 1085.43 49.72 0 -2 6 1056.20 48.78 0 -2 6 1024.76 47.70 0 2 -6 1022.44 47.68 0 2 -6 1082.99 50.05 0 2 -6 964.73 44.71 0 2 -6 1054.14 48.38 0 2 -6 1020.38 47.11 0 2 -6 1005.44 46.71 0 -2 7 1078.86 50.16 0 -2 7 1196.99 55.73 0 -2 7 1198.15 54.97 0 -2 -7 1395.12 62.16 0 2 7 1458.25 64.71 0 2 7 1435.06 63.21 0 2 -7 1137.61 52.80 0 2 -7 1225.72 56.58 0 2 -7 1177.93 54.27 0 -2 8 4.32 2.24 0 -2 8 4.73 2.21 0 -2 8 5.79 2.47 0 -2 -8 4.95 3.09 0 -2 -8 4.33 0.74 0 -2 -8 3.37 0.76 0 -2 -8 5.45 0.97 0 -2 -8 3.58 0.71 0 -2 -8 8.03 5.92 0 2 8 3.26 0.73 0 2 8 3.10 0.73 0 2 8 6.53 2.17 0 2 8 3.58 0.70 0 2 8 12.70 12.22 0 2 8 4.94 3.26 0 2 -8 5.31 2.09 0 2 -8 3.76 1.66 0 2 -8 6.49 2.21 0 -2 9 25.91 3.79 0 -2 9 25.25 3.23 0 -2 9 24.72 3.57 0 -2 9 26.12 3.61 0 -2 9 25.93 3.76 0 -2 9 27.48 3.93 0 -2 -9 19.21 1.63 0 -2 -9 22.41 1.92 0 -2 -9 20.66 1.64 0 -2 -9 23.15 1.91 0 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92.16 5.31 0 2 11 68.88 4.44 0 2 -11 80.95 6.54 0 2 -11 87.35 6.69 0 2 -11 84.13 6.77 0 2 -11 81.43 6.51 0 2 -11 82.06 6.79 0 2 -11 83.67 6.92 0 -2 12 16.81 3.66 0 -2 12 11.74 2.54 0 -2 12 13.23 3.07 0 -2 12 12.89 2.89 0 -2 12 13.00 3.03 0 -2 12 15.10 3.48 0 -2 -12 14.17 1.88 0 -2 -12 10.63 1.77 0 -2 -12 13.32 1.98 0 -2 -12 11.10 1.68 0 -2 -12 13.91 1.93 0 -2 -12 13.14 1.77 0 2 12 10.34 1.75 0 2 12 15.84 2.89 0 2 12 12.07 1.84 0 2 12 10.83 1.63 0 2 12 15.94 2.12 0 2 12 16.85 3.06 0 2 -12 12.70 2.83 0 2 -12 13.02 2.96 0 2 -12 12.96 2.61 0 2 -12 14.40 2.73 0 2 -12 12.77 2.94 0 2 -12 11.78 2.78 0 -2 13 11.46 2.63 0 -2 13 14.04 3.59 0 -2 13 13.15 3.14 0 -2 13 12.42 3.38 0 -2 13 16.51 3.42 0 -2 13 16.76 3.41 0 -2 -13 15.21 2.08 0 -2 -13 16.57 2.35 0 -2 -13 19.31 2.44 0 -2 -13 15.61 2.16 0 -2 -13 18.78 2.25 0 -2 -13 16.23 2.16 0 2 13 13.18 2.14 0 2 13 13.91 2.95 0 2 13 14.26 2.17 0 2 13 14.81 2.95 0 2 13 14.88 2.05 0 2 13 17.56 2.33 0 2 -13 14.80 3.04 0 2 -13 15.03 3.21 0 2 -13 12.08 3.02 0 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1.79 0 -4 4 467.87 24.54 0 -4 4 480.24 24.37 0 -4 4 413.13 21.44 0 -4 4 453.32 22.78 0 -4 4 454.48 23.39 0 -4 4 442.76 23.51 0 -4 -4 427.17 20.25 0 -4 -4 448.17 20.26 0 -4 -4 621.30 43.77 0 -4 -4 466.58 21.67 0 -4 -4 394.96 18.79 0 -4 -4 452.81 20.21 0 4 4 470.58 22.49 0 4 4 570.15 26.23 0 4 4 404.24 18.03 0 4 4 583.17 26.72 0 4 4 479.72 21.95 0 4 -4 465.55 23.68 0 4 -4 443.02 22.44 0 4 -4 425.49 21.62 0 4 -4 455.63 22.90 0 4 -4 457.43 23.52 0 4 -4 434.25 22.52 0 -4 5 54.61 5.28 0 -4 5 47.50 4.85 0 -4 5 53.15 5.22 0 -4 5 57.85 5.10 0 -4 5 61.00 6.14 0 -4 5 57.12 5.91 0 4 5 76.04 5.83 0 4 5 85.15 9.06 0 4 -5 60.60 5.64 0 4 -5 51.53 4.85 0 4 -5 52.60 5.10 0 4 -5 57.39 5.23 0 4 -5 59.88 5.28 0 4 -5 52.09 5.16 0 -4 7 453.71 23.45 0 -4 7 433.10 23.26 0 -4 7 403.46 21.77 0 -4 7 429.62 23.64 0 -4 7 462.07 24.33 0 -4 7 432.32 23.92 0 4 -7 401.53 21.59 0 4 -7 428.07 22.99 0 4 -7 418.41 22.03 0 4 -7 449.59 23.38 0 4 -7 383.49 21.02 0 4 -7 415.45 21.87 0 -4 8 156.38 11.58 0 -4 8 155.87 10.76 0 -4 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4 -8 234.71 15.55 -10 4 -8 247.60 16.08 10 -4 9 71.02 8.94 10 -4 9 66.26 6.38 10 -4 9 60.73 11.49 -10 -4 -9 74.82 5.12 -10 -4 -9 82.52 6.08 -10 -4 -9 70.64 5.93 -10 -4 -9 66.72 9.89 -10 -4 -9 69.37 4.76 -10 -4 -9 66.05 7.39 10 4 9 84.69 7.48 10 4 9 74.90 6.54 10 4 9 74.91 5.83 10 4 9 73.39 6.28 10 4 9 77.70 5.27 10 4 9 76.15 5.70 -10 4 -9 69.59 6.76 -10 4 -9 74.14 6.99 -10 4 -9 70.77 6.14 10 -4 10 124.61 9.50 10 -4 10 136.17 15.68 10 -4 10 118.48 9.64 10 -4 10 129.72 12.35 10 -4 10 120.07 9.21 10 -4 10 113.29 9.20 -10 -4 -10 112.60 8.05 -10 -4 -10 120.72 10.47 -10 -4 -10 131.27 8.37 -10 -4 -10 129.98 13.40 -10 -4 -10 122.57 7.31 -10 -4 -10 93.05 5.75 10 4 10 161.41 11.69 10 4 10 128.32 8.46 10 4 10 125.16 8.02 10 4 10 138.36 8.04 10 4 10 116.53 8.45 10 4 10 118.48 8.59 -10 4 -10 121.57 8.70 -10 4 -10 119.53 9.78 -10 4 -10 124.71 10.38 -10 4 -10 113.67 9.09 -10 4 -10 117.64 9.34 -10 4 -10 125.59 10.68 10 -4 11 7.87 2.83 10 -4 11 11.23 7.36 10 -4 11 7.29 2.96 10 -4 11 8.97 3.44 10 -4 11 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22.32 12.12 -11 -3 -4 22.48 3.10 -11 -3 -4 18.60 2.14 -11 -3 -4 20.50 2.77 -11 -3 -4 26.74 4.42 -11 -3 -4 21.27 37.89 -11 -3 -4 22.36 2.56 11 3 4 19.54 2.81 11 3 4 22.21 4.03 11 3 4 32.69 5.28 11 3 4 18.03 2.78 11 3 4 27.98 2.95 11 3 4 19.62 2.74 -11 3 -4 23.25 3.83 -11 3 -4 23.42 3.24 -11 3 -4 24.33 4.39 -11 3 -4 23.61 4.68 -11 3 -4 22.79 3.87 -11 3 -4 24.09 5.06 11 -3 5 46.92 6.45 11 -3 5 59.76 5.86 11 -3 5 58.02 5.95 11 -3 5 60.87 6.01 11 -3 5 55.15 5.35 11 -3 5 36.02 11.67 -11 -3 -5 50.81 3.74 -11 -3 -5 58.01 5.00 -11 -3 -5 58.73 5.03 -11 -3 -5 54.12 6.45 -11 -3 -5 63.73 4.66 -11 -3 -5 68.44 35.34 11 3 5 53.50 5.82 11 3 5 56.53 4.87 11 3 5 61.28 7.24 11 3 5 65.22 4.73 11 3 5 57.53 5.10 11 3 5 56.40 4.84 -11 3 -5 46.88 6.28 -11 3 -5 47.71 4.73 -11 3 -5 60.44 6.03 -11 3 -5 44.53 6.37 -11 3 -5 51.37 5.89 -11 3 -5 57.23 5.99 11 -3 6 147.25 10.25 11 -3 6 128.55 9.05 11 -3 6 140.68 10.02 11 -3 6 96.16 13.98 11 -3 6 139.77 9.90 11 -3 6 121.65 10.62 -11 -3 -6 119.57 6.88 -11 -3 -6 131.14 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5.96 -11 -3 -8 1.12 1.82 -11 -3 -8 1.66 1.28 11 3 8 1.69 2.31 11 3 8 1.19 1.43 11 3 8 0.85 1.60 11 3 8 1.34 1.11 11 3 8 1.40 2.13 11 3 8 1.50 3.44 -11 3 -8 1.65 3.23 -11 3 -8 0.57 2.28 -11 3 -8 1.87 3.06 -11 3 -8 1.75 2.47 -11 3 -8 0.35 1.79 -11 3 -8 0.45 2.79 11 -3 9 192.97 12.42 11 -3 9 215.77 13.75 11 -3 9 179.32 12.14 -11 -3 -9 226.85 11.65 -11 -3 -9 175.06 16.05 -11 -3 -9 181.89 11.15 -11 -3 -9 202.89 11.63 -11 -3 -9 186.66 13.59 -11 -3 -9 229.95 12.12 11 3 9 224.66 12.87 11 3 9 184.85 11.75 11 3 9 202.12 10.67 11 3 9 220.16 12.05 11 3 9 154.84 12.47 11 3 9 169.52 10.96 -11 3 -9 189.75 13.80 -11 3 -9 206.63 14.78 -11 3 -9 202.38 13.35 11 -3 10 691.50 37.71 11 -3 10 724.23 43.94 11 -3 10 696.66 34.58 -11 -3 -10 848.03 38.71 -11 -3 -10 671.92 32.90 -11 -3 -10 711.09 34.05 -11 -3 -10 732.21 38.35 -11 -3 -10 806.80 37.29 -11 -3 -10 816.59 45.64 11 3 10 746.26 35.04 11 3 10 712.63 34.39 11 3 10 682.74 38.90 11 3 10 764.28 35.26 11 3 10 741.88 36.39 11 3 10 756.69 37.07 -11 3 -10 742.13 37.19 -11 3 -10 744.97 37.37 -11 3 -10 721.01 35.21 11 -3 11 407.59 22.25 11 -3 11 400.37 21.65 11 -3 11 449.59 24.46 11 -3 11 419.70 29.99 11 -3 11 389.16 21.78 11 -3 11 392.77 24.53 -11 -3 -11 421.89 24.77 -11 -3 -11 395.86 20.33 -11 -3 -11 466.84 22.16 -11 -3 -11 475.73 29.59 -11 -3 -11 411.71 21.77 -11 -3 -11 443.66 21.47 11 3 11 402.30 20.01 11 3 11 415.32 22.17 11 3 11 364.81 26.41 11 3 11 402.30 21.53 11 3 11 430.78 22.20 11 3 11 429.23 20.69 -11 3 -11 414.93 23.10 -11 3 -11 423.69 23.32 -11 3 -11 418.67 24.36 -11 3 -11 425.62 22.38 -11 3 -11 399.34 23.24 -11 3 -11 408.87 22.67 11 -3 12 340.99 19.50 11 -3 12 310.71 17.87 11 -3 12 311.75 18.47 11 -3 12 323.34 25.44 11 -3 12 324.11 19.01 11 -3 12 319.35 21.42 -11 -3 -12 301.44 19.30 -11 -3 -12 313.03 16.81 -11 -3 -12 394.45 19.19 -11 -3 -12 312.65 20.75 -11 -3 -12 336.22 18.60 -11 -3 -12 354.38 17.70 11 3 12 319.60 16.41 11 3 12 337.51 18.76 11 3 12 224.54 21.32 11 3 12 375.25 20.31 11 3 12 260.73 14.89 11 3 12 319.86 16.01 -11 3 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5 1.80 2.26 -11 -5 5 1.09 2.70 -11 -5 5 1.11 1.71 -11 -5 5 0.52 3.22 -11 -5 5 0.42 2.21 -11 -5 5 0.68 1.40 11 5 -5 1.03 2.35 11 5 -5 1.12 1.34 11 5 -5 0.68 2.08 11 5 -5 1.29 2.28 11 5 -5 1.64 2.08 11 5 -5 0.97 1.58 -11 5 5 1.67 1.64 -11 5 5 1.84 2.22 -11 5 5 1.34 1.21 -11 5 5 1.28 2.52 -11 5 5 1.36 1.14 -11 5 5 0.31 2.64 11 -5 -4 64.51 19.71 11 -5 -4 52.79 4.14 11 -5 -4 48.22 5.00 11 -5 -4 57.35 4.51 11 -5 -4 63.61 5.67 11 -5 -4 51.73 5.17 -11 -5 4 55.68 6.36 -11 -5 4 51.52 5.90 -11 -5 4 59.67 6.18 11 5 -4 54.56 6.14 11 5 -4 59.22 6.10 11 5 -4 54.56 6.15 -11 5 4 57.04 5.10 -11 5 4 56.94 5.76 -11 5 4 57.84 4.45 -11 5 4 54.14 4.65 -11 5 4 60.51 6.83 -11 5 4 54.99 6.32 11 -5 -3 34.11 4.25 11 -5 -3 30.44 3.28 11 -5 -3 29.91 4.10 11 -5 -3 32.30 4.18 11 -5 -3 -8.00 40.44 11 -5 -3 34.81 3.75 -11 -5 3 31.75 5.80 -11 -5 3 33.03 3.26 -11 -5 3 33.53 3.84 11 5 -3 34.47 4.26 11 5 -3 37.02 3.40 11 5 -3 36.83 3.77 -11 5 3 28.93 3.90 -11 5 3 31.12 3.15 -11 5 3 34.27 5.25 -11 5 3 33.09 5.07 -11 5 3 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118.36 21.36 -12 -4 -4 125.05 8.05 -12 -4 -4 102.30 6.86 -12 -4 -4 162.18 11.60 -12 -4 -4 109.18 57.00 -12 -4 -4 111.57 7.72 -12 -4 -4 129.47 8.28 12 4 4 133.20 8.73 12 4 4 111.19 7.41 12 4 4 130.50 9.90 12 4 4 124.40 8.78 12 4 4 112.83 7.30 12 4 4 121.18 8.34 -12 4 -4 123.85 9.75 -12 4 -4 124.97 10.49 -12 4 -4 129.72 9.51 -12 4 -4 128.51 10.84 -12 4 -4 134.36 8.90 -12 4 -4 131.40 9.87 12 -4 5 1.99 2.29 12 -4 5 4.28 2.45 12 -4 5 5.55 2.54 -12 -4 -5 4.54 1.87 -12 -4 -5 4.54 1.99 -12 -4 -5 11.26 39.60 -12 -4 -5 4.16 3.39 -12 -4 -5 4.00 1.54 -12 -4 -5 5.53 1.74 12 4 5 5.02 2.38 12 4 5 5.11 1.95 12 4 5 4.64 2.09 12 4 5 4.36 2.28 12 4 5 4.18 3.08 12 4 5 5.24 1.72 -12 4 -5 4.13 2.52 -12 4 -5 4.73 3.60 -12 4 -5 4.02 3.01 12 -4 6 127.70 9.19 12 -4 6 115.11 16.46 12 -4 6 128.51 9.68 12 -4 6 131.79 9.83 12 -4 6 117.32 10.70 12 -4 6 145.06 10.34 -12 -4 -6 132.30 10.72 -12 -4 -6 129.08 8.50 -12 -4 -6 131.79 8.86 -12 -4 -6 172.74 34.11 -12 -4 -6 116.69 7.29 -12 -4 -6 123.55 7.75 12 4 6 134.75 10.32 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18 4.47 3.27 13 3 18 5.79 2.39 13 3 18 4.50 2.97 13 3 18 5.14 2.33 -13 -5 11 11.07 2.99 -13 -5 11 11.67 2.42 -13 -5 11 14.43 4.68 13 5 -11 10.96 2.37 13 5 -11 9.46 2.04 13 5 -11 11.98 3.16 -13 -5 10 38.57 4.62 -13 -5 10 31.81 4.74 -13 -5 10 40.18 4.11 -13 -5 10 37.37 5.52 -13 -5 10 35.88 5.35 -13 -5 10 47.70 7.56 13 5 -10 33.73 3.47 13 5 -10 39.86 5.80 13 5 -10 38.17 4.00 13 5 -10 36.88 4.57 13 5 -10 34.28 5.47 13 5 -10 37.55 5.29 13 -5 -9 10.22 2.70 13 -5 -9 10.13 2.24 13 -5 -9 11.31 2.66 13 -5 -9 9.94 2.05 13 -5 -9 11.30 2.80 13 -5 -9 10.85 3.03 -13 -5 9 9.54 3.55 -13 -5 9 10.37 3.11 -13 -5 9 12.01 2.35 -13 -5 9 15.06 5.17 -13 -5 9 8.81 3.11 -13 -5 9 10.11 2.81 13 5 -9 10.99 2.42 13 5 -9 8.29 2.97 13 5 -9 11.15 3.55 13 5 -9 9.69 2.07 13 5 -9 11.54 3.03 13 5 -9 7.88 3.29 -13 5 9 11.49 2.44 -13 5 9 10.84 2.00 -13 5 9 11.15 2.82 -13 5 9 11.75 4.02 -13 5 9 9.25 1.91 -13 5 9 10.57 3.71 13 -5 -8 30.39 3.54 13 -5 -8 30.52 3.21 13 -5 -8 31.03 3.99 13 -5 -8 32.50 4.15 13 -5 -8 34.82 5.33 -13 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-22 0 3 -0.08 1.30 -22 0 3 -0.22 4.19 -22 0 3 0.60 1.62 -22 0 3 2.75 31.86 -22 0 3 0.56 2.01 -22 0 3 1.00 2.39 22 0 -2 7.33 2.61 22 0 -2 7.57 2.66 22 0 -2 6.90 2.06 22 0 -2 6.65 3.42 22 0 -2 5.84 4.65 22 0 -2 6.21 3.93 -22 0 2 6.76 1.86 -22 0 2 6.69 23.65 -22 0 2 7.13 2.20 -22 0 2 6.00 2.84 -22 0 2 6.46 2.66 -22 0 2 7.48 4.64 22 0 -1 0.04 2.06 22 0 -1 -0.14 2.91 22 0 -1 0.38 1.29 22 0 -1 -0.38 3.31 22 0 -1 0.12 3.62 22 0 -1 0.64 1.93 -22 0 1 -0.08 1.65 -22 0 1 -2.45 16.93 -22 0 1 -0.19 2.17 -22 0 1 0.15 2.27 -22 0 1 0.24 1.36 -22 0 1 0.38 3.38 22 0 0 4.69 3.39 22 0 0 5.41 2.37 22 0 0 4.28 2.51 22 0 0 4.71 4.77 22 0 0 5.17 3.75 22 0 0 4.82 1.91 -22 0 0 5.15 2.72 -22 0 0 8.55 13.38 -22 0 0 4.53 2.61 -22 0 0 3.25 4.22 -22 0 0 5.45 2.14 22 0 1 0.51 3.21 22 0 1 0.46 2.13 22 0 1 0.32 2.62 -22 0 -1 0.74 2.31 -22 0 -1 -1.01 10.38 -22 0 -1 -1.76 4.11 22 0 2 7.73 2.67 22 0 2 7.54 3.77 22 0 2 7.15 3.40 -22 0 -2 6.36 2.89 -22 0 -2 8.29 9.89 -22 0 -2 6.14 4.43 22 0 3 -0.06 1.94 22 0 3 -0.50 2.78 22 0 3 -0.20 2.86 -22 0 -3 -1.63 8.02 -22 0 -3 0.45 2.42 -22 0 -3 1.60 4.11 22 0 4 60.40 6.05 22 0 4 61.37 7.01 22 0 4 57.13 6.74 -22 0 -4 49.23 11.93 -22 0 -4 54.79 6.17 -22 0 -4 51.86 8.22 22 -2 -9 15.23 3.39 22 -2 -9 16.89 4.24 22 -2 -9 13.58 4.79 -22 2 9 21.33 19.03 -22 2 9 16.00 5.90 -22 2 9 15.72 3.98 22 -2 -8 67.66 7.69 22 -2 -8 68.15 6.77 22 -2 -8 70.41 8.26 -22 2 8 48.14 17.89 -22 2 8 69.49 6.88 -22 2 8 66.99 6.96 -22 2 8 61.51 9.24 22 -2 -7 10.67 2.93 22 -2 -7 11.88 3.10 22 -2 -7 9.98 2.70 22 -2 -7 11.20 4.10 22 -2 -7 12.61 5.65 22 -2 -7 7.37 4.14 -22 2 7 9.54 2.13 -22 2 7 11.63 13.35 -22 2 7 10.03 2.58 -22 2 7 10.16 3.31 -22 2 7 10.82 3.07 -22 2 7 8.05 4.87 22 -2 -6 0.33 1.98 22 -2 -6 1.66 3.21 22 -2 -6 0.48 1.79 22 -2 -6 0.14 3.26 22 -2 -6 0.84 4.24 22 -2 -6 1.42 2.06 -22 2 6 1.13 1.62 -22 2 6 2.55 10.80 -22 2 6 0.16 2.02 -22 2 6 0.25 2.33 -22 2 6 0.98 1.49 -22 2 6 1.09 3.77 22 -2 -5 23.99 3.81 22 -2 -5 24.80 4.82 22 -2 -5 24.39 3.45 22 -2 -5 21.59 4.66 22 -2 -5 26.09 6.97 22 -2 -5 24.68 4.10 -22 2 5 22.62 3.29 -22 2 5 20.42 11.36 -22 2 5 22.67 3.91 -22 2 5 20.66 3.99 -22 2 5 19.72 2.75 -22 2 5 18.52 5.69 22 -2 -4 -0.09 1.79 22 -2 -4 -0.07 1.92 22 -2 -4 0.27 1.48 22 -2 -4 0.72 2.77 22 -2 -4 -1.20 4.38 22 -2 -4 -1.49 2.85 -22 2 4 0.75 1.34 -22 2 4 -0.64 9.17 -22 2 4 0.27 1.61 -22 2 4 0.30 2.53 -22 2 4 0.68 2.17 -22 2 4 0.37 3.74 22 -2 -3 7.06 2.37 22 -2 -3 7.94 2.86 22 -2 -3 7.23 2.09 22 -2 -3 7.75 3.37 22 -2 -3 5.60 5.45 22 -2 -3 5.87 3.23 -22 2 3 7.10 1.87 -22 2 3 6.28 8.00 -22 2 3 7.43 2.43 -22 2 3 6.85 2.80 -22 2 3 7.76 2.89 -22 2 3 5.55 4.36 22 -2 -2 18.92 4.30 22 -2 -2 16.39 3.36 22 -2 -2 18.11 4.17 -22 2 2 16.39 8.44 -22 2 2 20.62 3.84 -22 2 2 17.42 3.65 -22 2 2 12.96 5.16 22 -2 -1 43.62 5.93 22 -2 -1 42.28 5.01 22 -2 -1 40.71 5.66 -22 2 1 41.74 10.78 -22 2 1 39.44 5.14 -22 2 1 39.84 7.41 22 -2 0 2.07 2.06 22 -2 0 1.92 2.74 22 -2 0 1.43 2.61 -22 2 0 1.60 7.07 -22 2 0 1.49 2.44 -22 2 0 0.17 4.27 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 37443 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C001 C 0.30470(9) 0.7886(3) 0.42315(9) 0.0250(5) Uani 1 1 d . . . . . H001 H 0.267122 0.768447 0.399340 0.030 Uiso 1 1 calc R U . . . C002 C 0.34217(9) 0.9682(3) 0.41368(9) 0.0247(5) Uani 1 1 d . . . . . H002 H 0.330456 1.065059 0.382941 0.030 Uiso 1 1 calc R U . . . C003 C 0.21285(9) 0.3636(3) 0.37635(8) 0.0247(5) Uani 1 1 d . . . . . C004 C 0.28472(9) 0.4376(3) 0.47797(8) 0.0236(5) Uani 1 1 d . . . . . C005 C 0.12855(10) 0.2146(3) 0.30800(9) 0.0275(5) Uani 1 1 d . . . . . H005 H 0.092756 0.125873 0.301244 0.033 Uiso 1 1 calc R U . . . C006 C 0.32185(9) 0.6348(3) 0.46797(9) 0.0248(5) Uani 1 1 d . . . . . C007 C 0.29761(9) 0.3370(3) 0.53465(8) 0.0228(5) Uani 1 1 d . . . . . C008 C 0.20733(10) 0.4620(3) 0.27039(9) 0.0271(5) Uani 1 1 d . . . . . H008 H 0.223932 0.538640 0.238141 0.032 Uiso 1 1 calc R U . . . C009 C 0.23640(9) 0.3383(3) 0.44083(8) 0.0235(5) Uani 1 1 d . . . . . C00A C 0.15894(10) 0.2249(3) 0.36550(9) 0.0260(5) Uani 1 1 d . . . . . C00B C 0.23806(10) 0.4734(3) 0.32741(9) 0.0265(5) Uani 1 1 d . . . . . H00B H 0.275603 0.554675 0.332939 0.032 Uiso 1 1 calc R U . . . C00C C 0.39761(10) 1.0049(3) 0.45008(9) 0.0272(5) Uani 1 1 d . . . . . H00C H 0.423954 1.122865 0.442626 0.033 Uiso 1 1 calc R U . . . C00D C 0.37542(10) 0.6834(3) 0.50841(9) 0.0263(5) Uani 1 1 d . . . . . C00E C 0.15198(10) 0.3373(3) 0.26086(9) 0.0278(5) Uani 1 1 d . . . . . H00E H 0.130687 0.336104 0.222898 0.033 Uiso 1 1 calc R U . . . C00F C 0.50559(11) 0.8423(4) 0.67427(9) 0.0324(5) Uani 1 1 d . . . . . H00F H 0.507975 0.971266 0.695814 0.039 Uiso 1 1 calc R U . . . C00G C 0.41312(10) 0.8664(3) 0.49693(9) 0.0278(5) Uani 1 1 d . . . . . H00G H 0.449519 0.894233 0.521744 0.033 Uiso 1 1 calc R U . . . C00H C 0.49968(10) 0.4620(4) 0.60869(10) 0.0325(5) Uani 1 1 d . . . . . H00H H 0.497414 0.333998 0.586682 0.039 Uiso 1 1 calc R U . . . C00I C 0.55749(11) 0.6946(4) 0.67834(9) 0.0365(6) Uani 1 1 d . . . . . H00I H 0.593741 0.723435 0.703247 0.044 Uiso 1 1 calc R U . . . C00J C 0.55352(10) 0.5061(4) 0.64459(10) 0.0346(6) Uani 1 1 d . . . . . H00J H 0.587714 0.408606 0.646345 0.041 Uiso 1 1 calc R U . . . C00K C 0.34801(10) 0.4022(4) 0.57791(10) 0.0313(5) Uani 1 1 d . . . . . C00L C 0.44804(10) 0.6077(4) 0.60478(10) 0.0320(5) Uani 1 1 d . . . . . C00M C 0.45213(10) 0.7962(4) 0.63892(10) 0.0328(5) Uani 1 1 d . . . . . H00M H 0.417652 0.892520 0.637545 0.039 Uiso 1 1 calc R U . . . C00N C 0.38986(10) 0.5603(3) 0.56380(9) 0.0307(5) Uani 1 1 d . . . . . 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 C001 0.0247(10) 0.0261(10) 0.0241(10) -0.0042(8) 0.0014(8) 0.0050(8) C002 0.0323(11) 0.0233(10) 0.0185(9) 0.0003(8) 0.0030(8) 0.0067(8) C003 0.0288(10) 0.0254(10) 0.0197(10) -0.0002(8) -0.0004(8) 0.0104(8) C004 0.0245(10) 0.0235(10) 0.0230(10) -0.0013(8) 0.0056(7) 0.0064(8) C005 0.0268(10) 0.0254(10) 0.0303(11) -0.0054(9) 0.0013(8) 0.0009(8) C006 0.0268(10) 0.0235(10) 0.0246(10) -0.0013(8) 0.0085(8) 0.0054(8) C007 0.0228(10) 0.0259(10) 0.0196(10) -0.0047(8) 0.0009(7) 0.0065(8) C008 0.0370(11) 0.0262(10) 0.0181(10) 0.0018(8) 0.0017(8) 0.0006(8) C009 0.0260(10) 0.0248(10) 0.0197(10) 0.0002(8) 0.0019(8) 0.0093(8) C00A 0.0334(11) 0.0230(10) 0.0219(10) 0.0021(8) 0.0063(8) 0.0094(8) C00B 0.0265(10) 0.0291(11) 0.0240(10) -0.0033(8) 0.0004(8) 0.0020(8) C00C 0.0296(11) 0.0261(11) 0.0261(10) -0.0012(9) 0.0048(8) -0.0003(8) C00D 0.0308(11) 0.0283(11) 0.0200(10) 0.0002(8) 0.0051(8) 0.0114(8) C00E 0.0335(11) 0.0299(11) 0.0196(10) -0.0032(8) -0.0059(8) 0.0045(8) C00F 0.0446(13) 0.0321(11) 0.0205(10) -0.0038(9) 0.0032(9) -0.0112(9) C00G 0.0263(10) 0.0341(11) 0.0229(10) -0.0042(9) -0.0013(8) 0.0048(9) C00H 0.0321(12) 0.0289(11) 0.0369(12) -0.0033(9) 0.0076(9) 0.0012(9) C00I 0.0309(12) 0.0552(15) 0.0228(10) 0.0050(10) -0.0053(8) -0.0085(10) C00J 0.0274(11) 0.0456(13) 0.0310(11) 0.0163(10) 0.0054(9) 0.0106(9) C00K 0.0305(11) 0.0304(11) 0.0332(12) -0.0057(10) 0.0017(9) 0.0085(9) C00L 0.0271(11) 0.0360(12) 0.0327(11) -0.0059(10) -0.0001(8) 0.0017(9) C00M 0.0339(12) 0.0346(12) 0.0297(11) -0.0049(10) -0.0016(9) 0.0072(9) C00N 0.0353(12) 0.0309(11) 0.0261(11) -0.0003(9) 0.0033(8) 0.0074(9) 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_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C002 C001 H001 119.2 . . ? C002 C001 C006 121.67(18) . . ? C006 C001 H001 119.2 . . ? C001 C002 H002 119.9 . . ? C001 C002 C00C 120.10(18) . . ? C00C C002 H002 119.9 . . ? C00A C003 C009 108.86(17) . . ? C00B C003 C009 131.98(19) . . ? C00B C003 C00A 118.68(18) . . ? C007 C004 C006 114.73(18) . . ? C009 C004 C006 129.98(18) . . ? C009 C004 C007 115.23(18) . . ? C00A C005 H005 120.2 . . ? C00E C005 H005 120.2 . . ? C00E C005 C00A 119.65(19) . . ? C001 C006 C004 123.40(18) . . ? C001 C006 C00D 117.61(18) . . ? C00D C006 C004 118.82(18) . . ? C004 C007 C009 126.66(18) . 7_556 ? C004 C007 C00K 124.57(19) . . ? C009 C007 C00K 108.76(17) 7_556 . ? C00B C008 H008 119.6 . . ? C00B C008 C00E 120.80(19) . . ? C00E C008 H008 119.6 . . ? C004 C009 C003 134.88(19) . . ? C004 C009 C007 117.88(17) . 7_556 ? C007 C009 C003 107.11(17) 7_556 . ? C003 C00A C00K 106.23(17) . 7_556 ? C005 C00A C003 120.38(18) . . ? C005 C00A C00K 133.03(19) . 7_556 ? C003 C00B H00B 119.9 . . ? C008 C00B C003 120.15(19) . . ? C008 C00B H00B 119.9 . . ? C002 C00C H00C 120.2 . . ? C00G C00C C002 119.65(19) . . ? C00G C00C H00C 120.2 . . ? C006 C00D C00N 122.72(19) . . ? C00G C00D C006 118.80(18) . . ? C00G C00D C00N 118.32(19) . . ? C005 C00E C008 120.01(18) . . ? C005 C00E H00E 120.0 . . ? C008 C00E H00E 120.0 . . ? C00I C00F H00F 120.0 . . ? C00M C00F H00F 120.0 . . ? C00M C00F C00I 120.1(2) . . ? C00C C00G C00D 121.67(19) . . ? C00C C00G H00G 119.2 . . ? C00D C00G H00G 119.2 . . ? C00J C00H H00H 119.7 . . ? C00J C00H C00L 120.7(2) . . ? C00L C00H H00H 119.7 . . ? C00F C00I H00I 120.5 . . ? C00J C00I C00F 118.90(19) . . ? C00J C00I H00I 120.5 . . ? C00H C00J C00I 120.5(2) . . ? C00H C00J H00J 119.7 . . ? C00I C00J H00J 119.7 . . ? C007 C00K C00A 108.31(18) . 7_556 ? C00N C00K C007 120.3(2) . . ? C00N C00K C00A 131.3(2) . 7_556 ? C00H C00L C00N 120.16(19) . . ? C00M C00L C00H 118.6(2) . . ? C00M C00L C00N 121.27(19) . . ? C00F C00M C00L 121.2(2) . . ? C00F C00M H00M 119.4 . . ? C00L C00M H00M 119.4 . . ? C00D C00N C00L 122.2(2) . . ? C00K C00N C00D 117.2(2) . . ? C00K C00N C00L 120.58(19) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C001 H001 0.9300 . ? C001 C002 1.377(3) . ? C001 C006 1.408(3) . ? C002 H002 0.9300 . ? C002 C00C 1.394(3) . ? C003 C009 1.491(3) . ? C003 C00A 1.422(3) . ? C003 C00B 1.391(3) . ? C004 C006 1.465(3) . ? C004 C007 1.411(3) . ? C004 C009 1.410(3) . ? C005 H005 0.9300 . ? C005 C00A 1.393(3) . ? C005 C00E 1.388(3) . ? C006 C00D 1.428(3) . ? C007 C009 1.412(3) 7_556 ? C007 C00K 1.444(3) . ? C008 H008 0.9300 . ? C008 C00B 1.387(3) . ? C008 C00E 1.391(3) . ? C00A C00K 1.485(3) 7_556 ? C00B H00B 0.9300 . ? C00C H00C 0.9300 . ? C00C C00G 1.371(3) . ? C00D C00G 1.405(3) . ? C00D C00N 1.459(3) . ? C00E H00E 0.9300 . ? C00F H00F 0.9300 . ? C00F C00I 1.411(3) . ? C00F C00M 1.359(3) . ? C00G H00G 0.9300 . ? C00H H00H 0.9300 . ? C00H C00J 1.369(3) . ? C00H C00L 1.399(3) . ? C00I H00I 0.9300 . ? C00I C00J 1.386(3) . ? C00J H00J 0.9300 . ? C00K C00N 1.351(3) . ? C00L C00M 1.390(3) . ? C00L C00N 1.507(3) . ? C00M H00M 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 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C001 C002 C00C C00G -2.7(3) . . . . ? C001 C006 C00D C00G -8.0(3) . . . . ? C001 C006 C00D C00N 167.26(18) . . . . ? C002 C001 C006 C004 -177.59(17) . . . . ? C002 C001 C006 C00D 7.3(3) . . . . ? C002 C00C C00G C00D 1.8(3) . . . . ? C004 C006 C00D C00G 176.65(16) . . . . ? C004 C006 C00D C00N -8.1(3) . . . . ? C004 C007 C00K C00A 173.27(17) . . . 7_556 ? C004 C007 C00K C00N -4.7(3) . . . . ? C006 C001 C002 C00C -2.0(3) . . . . ? C006 C004 C007 C009 171.74(17) . . . 7_556 ? C006 C004 C007 C00K -6.9(3) . . . . ? C006 C004 C009 C003 13.0(3) . . . . ? C006 C004 C009 C007 -171.82(17) . . . 7_556 ? C006 C00D C00G C00C 3.7(3) . . . . ? C006 C00D C00N C00K -3.6(3) . . . . ? C006 C00D C00N C00L 177.53(18) . . . . ? C007 C004 C006 C001 -162.40(17) . . . . ? C007 C004 C006 C00D 12.7(2) . . . . ? C007 C004 C009 C003 -169.9(2) . . . . ? C007 C004 C009 C007 5.3(3) . . . 7_556 ? C007 C00K C00N C00D 9.8(3) . . . . ? C007 C00K C00N C00L -171.31(18) . . . . ? C009 C003 C00A C005 -178.69(17) . . . . ? C009 C003 C00A C00K -4.7(2) . . . 7_556 ? C009 C003 C00B C008 176.85(19) . . . . ? C009 C004 C006 C001 14.7(3) . . . . ? C009 C004 C006 C00D -170.25(18) . . . . ? C009 C004 C007 C009 -5.8(3) . . . 7_556 ? C009 C004 C007 C00K 175.53(17) . . . . ? C009 C007 C00K C00A -5.6(2) 7_556 . . 7_556 ? C009 C007 C00K C00N 176.44(17) 7_556 . . . ? C00A C003 C009 C004 -176.2(2) . . . . ? C00A C003 C009 C007 8.2(2) . . . 7_556 ? C00A C003 C00B C008 5.7(3) . . . . ? C00A C005 C00E C008 3.0(3) . . . . ? C00A C00K C00N C00D -167.59(19) 7_556 . . . ? C00A C00K C00N C00L 11.3(3) 7_556 . . . ? C00B C003 C009 C004 12.0(4) . . . . ? C00B C003 C009 C007 -163.5(2) . . . 7_556 ? C00B C003 C00A C005 -5.7(3) . . . . ? C00B C003 C00A C00K 168.33(17) . . . 7_556 ? C00B C008 C00E C005 -2.9(3) . . . . ? C00E C005 C00A C003 1.3(3) . . . . ? C00E C005 C00A C00K -170.8(2) . . . 7_556 ? C00E C008 C00B C003 -1.5(3) . . . . ? C00F C00I C00J C00H -1.1(3) . . . . ? C00G C00D C00N C00K 171.67(18) . . . . ? C00G C00D C00N C00L -7.2(3) . . . . ? C00H C00L C00M C00F 1.7(3) . . . . ? C00H C00L C00N C00D -110.3(2) . . . . ? C00H C00L C00N C00K 70.9(3) . . . . ? C00I C00F C00M C00L -2.0(3) . . . . ? C00J C00H C00L C00M -1.1(3) . . . . ? C00J C00H C00L C00N 178.32(19) . . . . ? C00L C00H C00J C00I 0.8(3) . . . . ? C00M C00F C00I C00J 1.7(3) . . . . ? C00M C00L C00N C00D 69.1(3) . . . . ? C00M C00L C00N C00K -109.7(3) . . . . ? C00N C00D C00G C00C -171.81(18) . . . . ? C00N C00L C00M C00F -177.7(2) . . . . ?