#------------------------------------------------------------------------------ #$Date: 2020-05-06 00:51:52 +0300 (Wed, 06 May 2020) $ #$Revision: 251783 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/83/4038328.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_4038328 loop_ _publ_author_name 'Bell, Abbegail C.' 'Boomsma, Alex B.' 'Flikweert, Niecia E.' 'Hohlman, Robert M.' 'Zhang, Shiyuan' 'Blankespoor, Ronald L.' 'Biros, Shannon M.' 'Staples, Richard J.' 'Brickner, Steven J.' 'Barbachyn, Michael Robert' _publ_section_title ; The Synthesis of Functionalized 3-Aryl- and 3-Heteroaryloxazolidin-2-ones and Tetrahydro-3-Aryl-1,3-oxazin-2-ones via the Iodocyclocarbamation Reaction. Access to Privileged Chemical Structures and Scope and Limitations of the Method. ; _journal_name_full 'The Journal of organic chemistry' _journal_paper_doi 10.1021/acs.joc.9b03400 _journal_year 2020 _chemical_formula_moiety 'I, C16 H16 I N2 O2, 0.5(C7 H8)' _chemical_formula_sum 'C19.5 H20 I2 N2 O2' _chemical_formula_weight 568.17 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2016-07-18 _audit_creation_method ; Olex2 1.2-alpha (compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.4039(16) _cell_length_b 7.6320(8) _cell_length_c 32.433(3) _cell_measurement_reflns_used 9540 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.36 _cell_measurement_theta_min 2.51 _cell_volume 4060.4(7) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'COSMO (BRUKER, V1.61, 2009)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 8.36 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0583 _diffrn_reflns_av_unetI/netI 0.0398 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 46879 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.374 _diffrn_reflns_theta_min 2.483 _diffrn_source 'sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.113 _exptl_absorpt_correction_T_max 0.9478 _exptl_absorpt_correction_T_min 0.4921 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1278 before and 0.0695 after correction. The Ratio of minimum to maximum transmission is 0.5192. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.859 _exptl_crystal_description needle _exptl_crystal_F_000 2184 _exptl_crystal_recrystallization_method 'used as received' _exptl_crystal_size_max 0.346 _exptl_crystal_size_mid 0.062 _exptl_crystal_size_min 0.06 _refine_diff_density_max 3.393 _refine_diff_density_min -1.152 _refine_diff_density_rms 0.203 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.48(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.174 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 231 _refine_ls_number_reflns 7435 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.174 _refine_ls_R_factor_all 0.0660 _refine_ls_R_factor_gt 0.0604 _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^)+(0.0560P)^2^+41.9177P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1452 _refine_ls_wR_factor_ref 0.1488 _reflns_Friedel_coverage 0.961 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 6767 _reflns_number_total 7435 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo9b03400_si_002.cif _cod_data_source_block MRB615A _cod_original_formula_sum 'C19.50 H20 I2 N2 O2' _cod_database_code 4038328 _shelxl_version_number 2014/6 _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_max 0.835 _shelx_estimated_absorpt_t_min 0.412 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.52(8) 0.48(8) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances C2R-C1R 1.45 with sigma of 0.02 C2S-C1S 1.45 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints Uiso(C1S) = Uiso(C1R) 5. Others Fixed Sof: C1R(0.5) H1RA(0.5) H1RB(0.5) H1RC(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C5R(0.5) H5R(0.5) C6R(0.5) H6R(0.5) C7R(0.5) H7R(0.5) C2R(0.5) C3R(0.5) H3R(0.5) C4R(0.5) H4R(0.5) C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) C7S(0.5) H7S(0.5) C2S(0.5) C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5) 6.a Ternary CH refined with riding coordinates: C2A(H2A), C2B(H2B) 6.b Secondary CH2 refined with riding coordinates: C1A(H1AA,H1AB), C3A(H3AA,H3AB), C9A(H9AA,H9AB), C1B(H1BA,H1BB), C3B(H3BA, H3BB), C9B(H9BA,H9BB) 6.c Aromatic/amide H refined with riding coordinates: C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C5R(H5R), C6R(H6R), C7R(H7R), C3R(H3R), C4R(H4R), C5S(H5S), C6S(H6S), C7S(H7S), C3S(H3S), C4S(H4S) 6.d Fitted hexagon refined as free rotating group: C5R(C6R,C7R,C2R,C3R,C4R), C5S(C6S,C7S,C2S,C3S,C4S) 6.e Idealised Me refined as rotating group: C1R(H1RA,H1RB,H1RC), C1S(H1SA,H1SB,H1SC) ; _shelx_res_file ; TITL MRB615A.res in Pca2(1) REM R1 0.116, Rweak 0.009, Alpha 0.019, Orientation a'=b, b'=a, c'=-c REM Flack x = 0.494 ( 0.015 ) from Parsons' quotients REM Formula found by SHELXT: C33 N7 O5 I4 CELL 0.71073 16.4039 7.632 32.4326 90 90 90 ZERR 8 0.0016 0.0008 0.0033 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,-Y,+Z SYMM 0.5-X,+Y,0.5+Z SFAC C H I N O UNIT 156 160 16 16 16 DFIX 1.45 C2R C1R DFIX 1.45 C2S C1S EADP C1S C1R L.S. 17 PLAN 20 SIZE 0.06 0.062 0.346 TEMP -100 BOND $H MORE -1 CONF fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.056000 41.917702 BASF 0.47737 FVAR 0.10733 I1 3 0.534536 0.034932 0.536881 11.00000 0.02941 0.03052 = 0.03148 0.00176 0.00174 -0.00283 I1A 3 0.494918 0.495803 0.438283 11.00000 0.02647 0.05298 = 0.02442 -0.00093 -0.00268 0.00481 O1A 5 0.493105 0.639017 0.611914 11.00000 0.02811 O2A 5 0.612998 0.727503 0.639813 11.00000 0.04359 N1A 4 0.606576 0.603246 0.575739 11.00000 0.02264 N2A 4 0.696832 0.564396 0.525658 11.00000 0.02603 C00U 1 0.572528 0.663996 0.612086 11.00000 0.02980 C1A 1 0.557045 0.542051 0.541199 11.00000 0.03072 AFIX 23 H1AA 2 0.518413 0.634176 0.532253 11.00000 -1.20000 H1AB 2 0.525752 0.436184 0.548985 11.00000 -1.20000 AFIX 0 C2A 1 0.618161 0.500018 0.506800 11.00000 0.03790 AFIX 13 H2A 2 0.621032 0.370360 0.502598 11.00000 -1.20000 AFIX 0 C3A 1 0.606029 0.583990 0.468593 11.00000 0.05295 AFIX 23 H3AA 2 0.653235 0.560079 0.450426 11.00000 -1.20000 H3AB 2 0.603016 0.712175 0.473016 11.00000 -1.20000 AFIX 0 C4A 1 0.687142 0.614242 0.566738 11.00000 0.02297 C5A 1 0.752785 0.661670 0.588123 11.00000 0.03710 AFIX 43 H5A 2 0.747043 0.694790 0.616209 11.00000 -1.20000 AFIX 0 C6A 1 0.829538 0.663536 0.570051 11.00000 0.03808 AFIX 43 H6A 2 0.875932 0.699863 0.585357 11.00000 -1.20000 AFIX 0 C7A 1 0.837328 0.611068 0.528977 11.00000 0.03792 AFIX 43 H7A 2 0.889779 0.611217 0.516559 11.00000 -1.20000 AFIX 0 C8A 1 0.770244 0.558556 0.505759 11.00000 0.03183 AFIX 43 H8A 2 0.775164 0.521148 0.477932 11.00000 -1.20000 AFIX 0 C9A 1 0.451300 0.705625 0.648531 11.00000 0.03747 AFIX 23 H9AA 2 0.472006 0.823789 0.655525 11.00000 -1.20000 H9AB 2 0.461526 0.627119 0.672274 11.00000 -1.20000 AFIX 0 C10A 1 0.362286 0.713918 0.639677 11.00000 0.03213 C11A 1 0.331503 0.806018 0.605574 11.00000 0.03134 AFIX 43 H11A 2 0.368066 0.854622 0.585947 11.00000 -1.20000 AFIX 0 C12A 1 0.248653 0.826435 0.600358 11.00000 0.04155 AFIX 43 H12A 2 0.228464 0.887942 0.577029 11.00000 -1.20000 AFIX 0 C13A 1 0.194167 0.757104 0.629219 11.00000 0.04035 AFIX 43 H13A 2 0.137037 0.771542 0.625825 11.00000 -1.20000 AFIX 0 C14A 1 0.224840 0.667466 0.662672 11.00000 0.04703 AFIX 43 H14A 2 0.188630 0.619161 0.682505 11.00000 -1.20000 AFIX 0 C15A 1 0.307898 0.647510 0.667509 11.00000 0.03397 AFIX 43 H15A 2 0.327850 0.585821 0.690864 11.00000 -1.20000 AFIX 0 I1B 3 0.740034 0.042667 0.483917 11.00000 0.02726 0.04054 = 0.02685 -0.00336 0.00515 -0.00351 O1B 5 0.742644 0.149632 0.311505 11.00000 0.02897 O2B 5 0.865676 0.220464 0.283546 11.00000 0.04078 N1B 4 0.855121 0.091546 0.347885 11.00000 0.02416 N2B 4 0.945287 0.029767 0.396420 11.00000 0.02432 C00I 1 0.824673 0.163508 0.310571 11.00000 0.02658 C1B 1 0.802891 0.033666 0.381878 11.00000 0.02768 AFIX 23 H1BA 2 0.771293 -0.071954 0.374222 11.00000 -1.20000 H1BB 2 0.764799 0.127424 0.390469 11.00000 -1.20000 AFIX 0 C2B 1 0.865689 -0.007541 0.416302 11.00000 0.02852 AFIX 13 H2B 2 0.862827 -0.135293 0.422998 11.00000 -1.20000 AFIX 0 C3B 1 0.856957 0.092756 0.454389 11.00000 0.02647 AFIX 23 H3BA 2 0.861744 0.219322 0.448156 11.00000 -1.20000 H3BB 2 0.901516 0.061013 0.473573 11.00000 -1.20000 AFIX 0 C4B 1 0.936067 0.090401 0.358533 11.00000 0.02433 C5B 1 1.004112 0.139420 0.334802 11.00000 0.04108 AFIX 43 H5B 2 0.998093 0.182308 0.307473 11.00000 -1.20000 AFIX 0 C6B 1 1.079089 0.122953 0.352575 11.00000 0.04695 AFIX 43 H6B 2 1.126583 0.152749 0.337350 11.00000 -1.20000 AFIX 0 C7B 1 1.086457 0.061574 0.393663 11.00000 0.03525 AFIX 43 H7B 2 1.138222 0.055095 0.406708 11.00000 -1.20000 AFIX 0 C8B 1 1.019234 0.013336 0.413486 11.00000 0.02982 AFIX 43 H8B 2 1.023737 -0.034059 0.440475 11.00000 -1.20000 AFIX 0 C9B 1 0.704324 0.238427 0.276816 11.00000 0.03503 AFIX 23 H9BA 2 0.716642 0.175060 0.250920 11.00000 -1.20000 H9BB 2 0.725922 0.359112 0.274385 11.00000 -1.20000 AFIX 0 C10B 1 0.614436 0.243790 0.283581 11.00000 0.02769 C11B 1 0.582267 0.330737 0.317441 11.00000 0.03659 AFIX 43 H11B 2 0.617744 0.380154 0.337460 11.00000 -1.20000 AFIX 0 C12B 1 0.499349 0.345668 0.322140 11.00000 0.04210 AFIX 43 H12B 2 0.478057 0.403191 0.345779 11.00000 -1.20000 AFIX 0 C13B 1 0.445522 0.277247 0.292553 11.00000 0.03967 AFIX 43 H13B 2 0.388358 0.293083 0.295414 11.00000 -1.20000 AFIX 0 C14B 1 0.476555 0.187280 0.259478 11.00000 0.03945 AFIX 43 H14B 2 0.440908 0.136029 0.239794 11.00000 -1.20000 AFIX 0 C15B 1 0.562177 0.171269 0.254859 11.00000 0.03538 AFIX 43 H15B 2 0.583810 0.110130 0.231809 11.00000 -1.20000 AFIX 0 I2 3 0.787218 0.533693 0.385379 11.00000 0.02997 0.03139 = 0.03044 -0.00293 0.00053 -0.00285 PART 1 C1R 1 0.236058 1.202456 0.728240 10.50000 0.10199 AFIX 137 H1RA 2 0.206712 1.311519 0.722404 10.50000 -1.50000 H1RB 2 0.231194 1.174411 0.757624 10.50000 -1.50000 H1RC 2 0.212611 1.107078 0.711849 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C1S 1 0.510350 1.268465 0.692158 10.50000 0.10199 AFIX 137 H1SA 2 0.514599 1.260354 0.662079 10.50000 -1.50000 H1SB 2 0.542278 1.174253 0.704837 10.50000 -1.50000 H1SC 2 0.531421 1.382107 0.701341 10.50000 -1.50000 AFIX 66 PART 0 PART 1 C5R 1 0.483311 1.262450 0.693429 10.50000 0.07296 AFIX 43 H5R 2 0.538532 1.275662 0.685167 10.50000 -1.20000 AFIX 65 C6R 1 0.427701 1.182063 0.667202 10.50000 0.05460 AFIX 43 H6R 2 0.444915 1.140334 0.641015 10.50000 -1.20000 AFIX 65 C7R 1 0.346905 1.162732 0.679291 10.50000 0.05426 AFIX 43 H7R 2 0.308899 1.107790 0.661365 10.50000 -1.20000 AFIX 65 C2R 1 0.321719 1.223787 0.717606 10.50000 0.05720 C3R 1 0.377328 1.304175 0.743834 10.50000 0.05920 AFIX 43 H3R 2 0.360114 1.345903 0.770021 10.50000 -1.20000 AFIX 65 C4R 1 0.458124 1.323507 0.731746 10.50000 0.04804 AFIX 43 H4R 2 0.496131 1.378448 0.749671 10.50000 -1.20000 AFIX 66 PART 0 PART 2 C5S 1 0.264895 1.216110 0.730546 10.50000 0.07409 AFIX 43 H5S 2 0.210043 1.203958 0.739498 10.50000 -1.20000 AFIX 65 C6S 1 0.288972 1.146089 0.692903 10.50000 0.06550 AFIX 43 H6S 2 0.250576 1.086080 0.676127 10.50000 -1.20000 AFIX 65 C7S 1 0.369229 1.163870 0.679806 10.50000 0.03425 AFIX 43 H7S 2 0.385685 1.116014 0.654079 10.50000 -1.20000 AFIX 65 C2S 1 0.425409 1.251672 0.704352 10.50000 0.04870 C3S 1 0.401333 1.321694 0.741995 10.50000 0.03670 AFIX 43 H3S 2 0.439729 1.381703 0.758771 10.50000 -1.20000 AFIX 65 C4S 1 0.321076 1.303915 0.755093 10.50000 0.07279 AFIX 43 H4S 2 0.304621 1.351772 0.780820 10.50000 -1.20000 AFIX 0 HKLF 4 REM 20a_a.res in Pca2(1) REM R1 = 0.0604 for 6767 Fo > 4sig(Fo) and 0.0660 for all 7435 data REM 231 parameters refined using 3 restraints END WGHT 0.0560 41.8987 REM Highest difference peak 3.393, deepest hole -1.152, 1-sigma level 0.203 Q1 1 0.7395 -0.0728 0.4829 11.00000 0.05 3.39 Q2 1 0.7863 0.4093 0.3843 11.00000 0.05 2.97 Q3 1 0.5356 -0.0886 0.5384 11.00000 0.05 2.91 Q4 1 0.4939 0.6214 0.4384 11.00000 0.05 1.93 Q5 1 0.5011 0.3881 0.4393 11.00000 0.05 1.78 Q6 1 0.6028 0.4361 0.4685 11.00000 0.05 1.36 Q7 1 0.8572 -0.0730 0.4573 11.00000 0.05 1.31 Q8 1 0.5780 0.5735 0.4384 11.00000 0.05 1.09 Q9 1 0.6150 0.6219 0.5015 11.00000 0.05 1.06 Q10 1 0.7227 0.4283 0.3842 11.00000 0.05 1.04 Q11 1 0.3625 0.2009 0.2798 11.00000 0.05 1.02 Q12 1 0.1136 0.7454 0.6393 11.00000 0.05 1.00 Q13 1 0.7834 0.4059 0.4988 11.00000 0.05 0.91 Q14 1 0.4991 1.3409 0.6120 11.00000 0.05 0.91 Q15 1 0.8614 0.1271 0.4191 11.00000 0.05 0.91 Q16 1 0.4588 1.3052 0.6490 11.00000 0.05 0.90 Q17 1 0.2403 1.0135 0.5893 11.00000 0.05 0.89 Q18 1 0.4604 -0.0972 0.5363 11.00000 0.05 0.87 Q19 1 0.7549 -0.0025 0.2878 11.00000 0.05 0.82 Q20 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48.20 3.50 -1 3 -1 45.40 3.50 1 -3 -1 49.80 4.20 1 3 1 38.90 4.10 1 3 1 33.70 4.50 -1 3 -1 28.40 4.50 -1 3 -1 36.60 4.80 1 3 1 41.20 5.00 1 -3 1 45.70 4.00 -1 -3 -1 49.20 3.80 1 3 -1 46.50 5.30 -1 3 1 38.50 5.00 -1 3 1 36.40 3.10 -1 3 1 48.90 4.20 1 3 -1 45.50 3.00 -1 3 1 35.20 4.80 1 3 -1 42.40 4.40 1 3 -1 40.10 5.00 -1 4 -1 62.79 6.90 -1 4 -1 65.89 7.00 1 4 1 56.89 6.70 -1 4 -1 52.69 4.40 1 4 1 66.89 5.90 -1 -4 1 77.99 5.10 1 4 -1 50.49 6.40 -1 4 1 57.59 6.50 1 4 -1 59.19 6.90 1 4 -1 67.49 4.30 -1 4 1 60.39 6.80 -1 4 1 63.99 4.40 1 -4 1 86.89 5.90 -1 5 -1 136.59 11.50 -1 5 -1 143.49 10.30 1 5 1 121.39 11.20 -1 -5 1 132.29 8.80 -1 5 -1 134.69 8.30 1 5 1 159.28 10.70 1 5 1 129.99 11.40 -1 5 -1 112.49 10.80 1 -5 -1 140.19 9.80 -1 -5 -1 131.29 9.10 -1 5 1 133.89 8.00 1 -5 1 135.99 9.40 1 5 -1 147.09 10.60 1 5 -1 159.08 12.20 -1 5 1 155.08 10.30 -1 5 1 165.98 12.30 1 5 -1 125.29 11.40 -1 5 1 126.79 11.30 -1 -6 1 64.79 9.10 1 6 1 54.19 6.60 -1 6 -1 51.29 7.60 1 6 1 38.20 8.00 -1 6 -1 57.49 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4.80 1 -2 11 39.80 4.60 1 2 -11 46.50 4.90 -1 -2 -11 48.50 5.20 1 2 -11 58.79 5.00 -1 3 -11 59.99 5.40 1 3 11 56.69 4.50 1 3 11 55.89 5.90 -1 3 -11 52.09 5.70 1 -3 -11 60.49 6.30 1 -3 -11 58.79 4.30 -1 -3 11 43.70 5.30 -1 3 -11 49.50 5.60 1 -3 11 47.30 5.50 1 3 -11 46.50 5.50 -1 -3 -11 61.79 4.00 1 3 -11 51.99 5.70 -1 3 11 49.90 5.80 -1 3 11 58.99 5.90 -1 3 11 57.09 3.90 -1 -3 -11 64.49 6.40 1 3 -11 57.19 5.30 1 -4 -11 36.90 5.50 -1 -4 11 30.10 4.90 1 4 11 37.20 5.50 -1 4 -11 34.10 4.40 1 4 11 31.30 5.20 -1 4 -11 39.10 5.30 1 -4 -11 34.80 3.60 1 4 11 38.10 4.00 -1 4 -11 36.10 5.30 1 4 -11 41.30 5.50 1 4 -11 43.40 4.60 -1 4 11 40.10 3.50 1 4 -11 44.20 5.70 -1 4 11 37.30 5.40 -1 -4 -11 42.30 5.50 1 -4 11 38.40 5.50 1 -5 -11 73.89 8.20 1 5 11 85.79 6.90 -1 5 -11 99.29 7.90 1 5 11 103.09 9.70 1 5 11 87.69 9.20 -1 -5 11 90.29 9.10 -1 5 -11 83.39 8.60 -1 5 -11 74.09 8.40 -1 5 -11 82.69 9.00 -1 5 11 80.99 8.80 -1 5 11 96.19 9.70 1 5 -11 77.79 8.30 -1 -5 -11 74.79 8.10 1 5 -11 81.39 8.90 1 -5 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9.90 -18 -1 -13 64.49 9.20 18 -1 13 74.49 9.70 18 1 -13 78.09 10.40 18 -1 13 93.49 10.40 18 -2 -13 54.59 8.40 18 2 13 44.00 7.10 -18 2 -13 42.10 9.30 18 2 13 31.30 8.20 18 -2 -13 69.29 13.10 18 -2 13 47.30 7.90 18 -2 13 59.09 8.30 -18 -2 -13 38.40 8.10 18 2 -13 32.50 8.10 0 0 -14 437.26 23.80 0 0 -14 441.06 23.80 0 0 14 470.95 23.90 0 0 -14 433.36 23.20 0 0 14 444.76 24.20 0 1 14 2092.59 99.39 0 -1 -14 2133.89 98.09 0 -1 14 2028.20 98.99 0 1 -14 1995.70 98.39 0 -1 14 2040.60 99.29 0 1 14 2116.09 98.09 0 1 -14 2007.80 99.39 0 -1 -14 1954.50 99.79 0 1 14 2170.98 99.89 0 1 -14 2012.70 99.49 0 -1 -14 1914.81 98.79 0 2 14 268.97 16.70 0 -2 14 283.67 16.30 0 2 -14 285.67 16.50 0 2 14 277.17 16.70 0 2 14 301.67 14.80 0 -2 -14 273.97 15.50 0 -2 -14 268.67 17.50 0 2 -14 282.87 17.00 0 -2 14 283.37 16.10 0 3 14 681.63 32.50 0 3 -14 668.03 35.00 0 -3 -14 647.24 32.80 0 -3 -14 598.94 34.90 0 -3 14 679.73 34.90 0 -3 14 693.53 35.20 0 3 -14 622.44 34.20 0 3 14 664.13 35.40 0 3 14 624.64 35.00 0 3 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28.90 4.00 1 1 14 38.20 3.90 -1 1 -14 38.00 4.20 1 -1 14 28.50 3.40 -1 -1 -14 28.60 4.30 1 1 -14 33.70 3.60 -1 -1 -14 33.40 3.20 -1 1 14 33.20 3.90 1 1 -14 31.70 3.90 1 -1 14 30.70 3.80 -1 -1 -14 24.80 3.40 1 1 -14 36.90 4.20 -1 1 14 28.20 3.90 1 2 14 27.40 3.80 1 2 14 23.70 3.70 -1 -2 14 19.90 3.20 1 2 14 24.60 2.70 -1 2 -14 20.60 3.40 1 -2 -14 16.00 3.10 1 -2 -14 29.80 5.80 -1 2 -14 23.30 3.70 -1 -2 14 28.60 3.60 -1 2 -14 22.30 3.70 1 -2 14 24.40 3.30 -1 2 14 25.90 3.70 1 2 -14 23.60 3.70 -1 -2 -14 23.50 3.00 1 2 -14 17.60 3.80 -1 -2 -14 20.70 5.00 1 2 -14 21.60 3.20 -1 2 14 24.30 2.10 1 -2 14 30.40 3.70 -1 2 14 23.30 3.70 1 3 14 155.28 9.40 1 -3 -14 172.18 9.80 -1 3 -14 161.28 11.10 1 3 14 152.68 11.40 -1 -3 14 152.98 11.20 -1 3 -14 148.19 11.10 1 3 14 168.98 11.70 -1 3 -14 148.39 11.50 1 -3 -14 167.18 12.00 -1 -3 14 158.68 11.20 -1 -3 -14 157.88 9.40 1 -3 14 150.68 11.10 1 3 -14 157.88 11.00 1 -3 14 145.79 10.90 1 3 -14 147.79 11.10 -1 3 14 152.98 11.60 -1 3 14 169.38 8.70 -1 -3 -14 155.68 11.70 1 3 -14 157.98 11.50 -1 3 14 160.48 11.40 -1 -4 14 47.00 6.00 -1 4 -14 39.60 5.50 1 4 14 41.80 5.90 1 -4 -14 38.50 5.90 1 4 14 47.00 6.20 -1 4 -14 47.40 6.00 -1 4 -14 37.80 5.20 1 4 14 46.90 4.20 1 -4 14 34.50 5.40 1 4 -14 45.20 5.30 -1 4 14 44.50 5.90 1 4 -14 37.00 5.70 -1 -4 -14 38.00 5.80 -1 4 14 39.20 5.90 1 4 -14 36.30 5.40 -1 5 -14 357.26 21.40 1 5 14 356.96 23.10 -1 5 -14 374.16 23.10 -1 5 -14 345.07 22.70 -1 -5 14 361.56 23.10 1 -5 -14 328.77 22.20 1 5 14 362.86 23.30 1 5 -14 364.16 23.00 -1 5 14 357.06 22.90 -1 -5 -14 354.26 22.60 1 5 -14 339.67 20.90 1 -5 14 334.57 22.60 1 5 -14 355.76 22.90 -1 5 14 378.26 23.90 -1 6 -14 64.79 8.60 -1 -6 14 49.30 9.50 1 -6 -14 53.69 8.00 1 6 14 61.19 9.30 1 6 14 63.49 8.90 -1 6 -14 64.99 8.80 -1 6 -14 75.59 7.70 -1 -6 -14 56.99 8.40 -1 6 14 52.49 8.60 1 6 -14 69.69 9.00 1 6 -14 57.49 6.70 1 6 -14 80.39 9.50 1 -6 14 43.10 7.70 -1 6 14 54.09 8.20 1 7 14 73.89 10.30 1 -7 -14 63.79 9.40 -1 7 -14 75.29 10.00 -1 -7 14 78.39 10.70 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43.70 8.20 1 -5 28 34.20 6.70 -1 -5 -28 35.00 8.80 1 5 -28 27.10 7.70 1 5 -28 42.80 9.00 -1 5 28 32.10 8.00 -1 -6 28 43.10 8.30 -1 6 -28 35.60 8.40 1 6 28 33.90 9.10 -1 -6 28 20.60 6.50 1 -6 -28 31.70 9.40 -1 6 -28 30.10 8.80 -1 6 -28 40.40 9.00 1 6 28 25.70 8.30 -1 -6 -28 36.50 9.20 1 6 -28 33.10 8.00 -1 6 28 26.40 8.20 1 6 -28 32.50 8.30 1 -6 28 37.00 7.40 -1 6 28 36.90 10.00 1 -6 28 46.20 7.60 1 6 -28 23.70 7.40 2 0 28 1121.69 56.69 -2 0 -28 1037.20 56.59 2 0 28 1121.29 55.29 2 0 28 1064.59 54.89 -2 0 28 975.80 55.49 2 0 -28 1057.79 56.69 -2 0 28 1080.09 55.89 -2 0 -28 1087.99 56.29 -2 0 -28 1024.20 54.89 2 0 -28 1092.19 56.39 2 1 28 401.56 24.00 -2 -1 28 429.96 25.80 -2 1 -28 430.76 25.40 2 1 28 435.66 26.70 2 -1 -28 419.46 26.00 -2 1 -28 449.95 27.00 -2 -1 28 420.66 25.80 2 1 28 409.06 25.20 2 -1 -28 480.55 27.60 -2 -1 -28 438.26 26.40 -2 1 28 456.75 26.60 2 -1 28 412.46 24.70 2 1 -28 418.96 25.10 2 -1 28 413.36 26.00 -2 -1 -28 408.36 25.80 2 1 -28 477.35 27.40 -2 1 28 405.26 25.70 2 1 -28 428.46 24.90 2 2 28 331.37 22.60 -2 -2 28 355.56 23.90 -2 -2 28 369.66 24.00 -2 2 -28 369.36 23.10 2 -2 -28 377.96 23.00 -2 2 -28 320.17 23.20 2 -2 -28 398.46 24.90 2 2 28 385.36 25.30 -2 2 28 366.86 23.80 -2 -2 -28 391.76 24.00 2 2 -28 353.06 23.80 -2 -2 -28 353.06 22.60 2 -2 28 372.96 24.30 2 2 -28 388.96 23.50 2 -2 28 351.86 22.90 -2 2 28 348.57 23.80 -2 3 -28 296.57 20.30 -2 3 -28 282.87 20.70 -2 -3 28 328.57 20.80 2 3 28 281.57 20.00 2 -3 -28 276.57 18.80 2 -3 -28 280.87 21.50 2 3 28 263.57 21.20 -2 -3 28 296.37 20.00 2 3 -28 287.97 20.20 -2 -3 -28 271.57 20.30 -2 3 28 296.37 20.70 -2 3 28 292.27 21.30 2 3 -28 315.07 21.00 2 -3 28 269.07 18.80 2 -3 28 296.77 20.80 -2 -4 28 123.89 11.20 -2 4 -28 126.69 12.50 2 4 28 109.69 11.80 2 -4 -28 100.29 12.70 2 4 28 104.79 12.40 -2 4 -28 93.89 11.20 -2 -4 28 107.29 10.80 -2 4 28 91.29 10.90 -2 -4 -28 119.29 12.20 2 -4 28 115.09 11.30 2 4 -28 114.49 11.70 -2 4 28 99.39 11.90 2 4 -28 99.49 11.20 2 -4 28 112.09 10.30 -2 -5 28 42.90 8.10 2 5 28 39.60 9.00 -2 5 -28 48.40 9.60 -2 -5 28 39.90 7.90 2 5 28 56.59 10.90 -2 5 -28 59.69 11.20 2 -5 -28 48.30 10.80 -2 -5 -28 65.49 9.20 -2 5 28 46.60 9.60 2 -5 28 32.60 6.80 2 5 -28 51.79 10.30 2 -5 28 33.90 7.60 -2 5 28 39.20 9.70 2 5 -28 41.30 8.60 2 6 28 18.40 8.00 2 6 28 30.50 8.80 2 -6 -28 28.70 9.70 -2 6 -28 31.10 8.10 -2 -6 28 34.30 7.90 -2 6 -28 33.70 8.90 -2 -6 28 30.50 7.40 -2 6 -28 29.50 8.10 2 6 -28 28.70 7.50 -2 -6 -28 37.60 8.90 2 -6 28 27.60 7.00 2 6 -28 33.20 9.00 2 -6 28 34.00 7.50 -2 6 28 40.70 9.20 2 6 -28 25.50 7.40 -2 6 28 25.30 8.90 3 0 28 -2.20 2.00 -3 0 -28 -1.20 1.90 -3 0 28 -0.10 2.30 3 0 28 0.00 2.20 -3 0 -28 -2.60 2.80 3 0 -28 2.70 3.20 3 0 -28 -4.20 3.20 -3 0 28 -0.70 2.00 -3 -1 28 19.90 5.00 -3 1 -28 9.20 3.90 3 1 28 12.50 4.30 -3 1 -28 11.80 3.80 -3 -1 28 16.00 4.20 3 1 28 10.10 3.20 3 -1 -28 18.50 4.90 3 -1 -28 15.20 5.20 3 1 -28 15.20 4.40 3 -1 28 7.70 3.60 -3 1 28 7.00 3.80 3 -1 28 19.10 5.70 3 1 -28 11.20 4.30 3 1 -28 11.10 3.80 -3 -1 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105.89 12.60 -3 -5 28 68.99 9.30 3 -5 28 89.69 10.10 3 5 -28 72.99 10.70 3 -5 28 82.79 9.20 3 5 -28 73.59 9.20 -3 -5 -28 81.09 10.50 -3 5 28 66.09 10.80 3 5 -28 80.49 10.10 -3 5 28 64.19 10.00 -3 6 -28 68.09 10.70 3 6 28 68.79 11.10 3 -6 -28 50.59 11.90 -3 -6 28 81.79 9.70 -3 -6 28 74.19 9.50 -3 6 -28 55.19 10.60 -3 6 28 66.79 12.30 -3 6 28 56.19 11.80 3 -6 28 67.99 9.40 3 6 -28 53.59 9.10 -3 -6 -28 71.09 10.20 3 6 -28 62.49 10.80 3 6 -28 73.79 10.00 4 0 -28 81.49 9.00 4 0 28 85.29 8.00 -4 0 -28 87.09 9.40 -4 0 28 79.29 8.00 -4 0 28 85.69 8.70 -4 0 -28 79.89 7.90 4 0 28 80.59 8.70 4 0 -28 80.49 9.50 4 -1 -28 21.70 6.10 -4 1 -28 26.80 6.40 4 -1 -28 40.60 7.60 -4 -1 28 26.80 5.40 -4 1 -28 31.30 6.00 -4 -1 28 33.80 5.70 4 1 28 22.80 5.00 4 1 28 28.40 6.60 4 1 -28 23.70 5.80 4 -1 28 29.70 6.40 -4 -1 -28 33.90 6.80 4 1 -28 27.90 5.80 -4 1 28 32.60 5.20 -4 1 28 19.90 5.70 4 -1 28 32.00 5.10 -4 -2 28 0.60 3.00 -4 2 -28 1.20 2.70 4 -2 -28 14.50 6.40 4 2 28 -0.10 2.30 -4 -2 28 4.80 3.90 -4 2 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17.20 7.00 4 -6 -28 9.90 7.50 4 6 -28 17.20 6.10 -4 6 28 6.40 5.30 4 6 -28 10.80 5.10 -4 -6 -28 10.50 5.50 4 6 -28 -2.30 4.20 -4 6 28 4.90 6.00 4 -6 28 11.70 5.50 -5 0 -28 2.50 3.30 -5 0 -28 2.20 2.40 -5 0 28 3.60 2.90 5 0 28 0.80 2.50 5 0 -28 -0.30 2.30 5 0 -28 -1.40 3.50 5 0 28 1.80 2.70 -5 0 28 -0.20 1.80 -5 1 -28 -1.00 2.60 5 1 28 4.30 3.10 5 -1 -28 1.10 3.30 5 -1 -28 0.40 4.10 -5 -1 28 -1.20 2.30 5 1 28 -0.90 1.80 -5 1 -28 3.30 2.90 -5 -1 28 -1.80 1.90 -5 -1 -28 -1.70 2.20 5 -1 28 -1.40 2.30 -5 1 28 2.50 2.40 5 1 -28 -4.20 2.50 5 1 -28 3.20 4.60 -5 1 28 2.90 3.40 5 -1 28 -0.80 2.10 5 -2 -28 -1.80 2.40 -5 2 -28 -5.30 2.50 5 -2 -28 12.70 5.70 -5 -2 28 -2.90 2.60 5 2 28 -0.30 2.20 -5 -2 28 -1.90 2.30 -5 2 -28 3.40 3.20 5 2 28 -0.10 3.00 5 -2 28 2.30 3.40 -5 -2 -28 -0.40 2.50 5 2 -28 -0.60 2.70 -5 2 28 4.60 3.10 5 2 -28 -0.50 2.80 -5 2 28 5.30 3.60 -5 3 -28 -0.50 2.80 -5 3 -28 -0.10 3.40 -5 -3 28 1.60 2.90 5 3 28 4.10 4.20 5 -3 -28 0.60 4.50 5 -3 -28 4.60 3.30 -5 -3 28 6.00 4.30 5 3 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-28 115.19 10.50 6 -2 -28 80.89 10.70 6 2 28 73.89 8.10 6 2 28 86.99 10.40 -6 -2 28 87.19 10.30 -6 2 -28 95.99 9.60 6 -2 -28 97.19 9.60 -6 2 -28 75.89 9.80 -6 -2 28 78.89 8.80 6 2 -28 89.19 9.20 6 -2 28 83.49 9.00 6 2 -28 94.19 10.20 -6 2 28 100.89 9.40 6 -2 28 70.59 9.40 -6 -2 -28 100.19 9.50 -6 2 28 66.49 9.90 -6 -3 28 71.79 10.40 -6 3 -28 65.29 9.60 6 -3 -28 85.49 11.10 6 3 28 87.49 10.90 -6 -3 28 68.79 8.40 6 -3 -28 92.09 9.20 -6 3 -28 92.49 10.10 6 3 -28 88.29 10.00 -6 3 28 67.99 10.50 6 3 -28 79.89 9.50 6 -3 28 70.99 10.00 -6 3 28 83.09 9.10 -6 4 -28 64.99 11.30 -6 4 -28 56.49 8.60 -6 -4 28 48.00 6.80 6 -4 -28 39.30 9.00 6 4 28 53.69 10.70 -6 -4 28 47.80 7.70 6 4 -28 42.60 9.20 -6 4 28 35.70 8.90 6 -4 28 45.00 9.20 6 4 -28 48.20 8.30 -6 5 -28 15.30 6.90 6 5 28 13.00 6.40 6 -5 -28 22.40 7.60 -6 -5 28 24.40 5.90 -6 -5 28 22.50 7.20 -6 5 -28 29.60 8.30 6 5 -28 17.20 6.80 6 5 -28 30.30 8.30 -6 5 28 24.20 8.50 -6 -5 -28 24.60 7.30 6 -5 28 27.10 7.10 7 0 28 4.10 3.10 -7 0 28 1.50 2.80 7 0 28 -0.50 2.40 -7 0 -28 -1.30 2.40 7 0 -28 2.70 4.10 7 0 -28 1.70 3.00 -7 0 -28 -1.00 2.30 7 -1 -28 9.50 4.30 7 1 28 10.80 3.90 -7 -1 28 7.60 3.70 7 1 28 5.20 3.10 -7 1 -28 8.40 3.60 -7 -1 28 4.80 2.80 7 -1 -28 4.90 4.30 -7 1 -28 13.90 5.00 7 1 -28 1.70 3.50 -7 -1 -28 15.40 5.20 7 -1 28 14.80 4.40 7 -1 28 4.50 3.40 -7 1 28 6.10 3.60 7 2 28 36.80 7.70 -7 2 -28 35.40 7.00 -7 -2 28 23.80 5.50 7 -2 -28 42.30 6.70 7 -2 -28 37.70 8.20 -7 -2 28 33.10 7.20 -7 2 -28 23.40 6.70 7 2 28 44.10 6.30 7 -2 28 27.80 6.40 -7 2 28 38.30 8.40 7 2 -28 48.40 7.60 7 -2 28 26.60 6.40 -7 -2 -28 32.50 6.50 7 -3 -28 104.69 12.40 -7 3 -28 107.99 11.00 7 -3 -28 109.49 10.20 -7 3 -28 96.79 11.10 7 3 28 94.69 9.60 7 3 28 86.39 11.20 -7 -3 28 85.99 9.50 -7 -3 28 91.09 12.00 7 3 -28 93.69 10.30 7 3 -28 76.29 10.20 -7 3 28 76.69 11.30 7 -3 28 90.89 11.10 7 4 28 66.29 10.70 7 -4 -28 67.09 10.80 -7 4 -28 79.89 10.50 -7 -4 28 81.99 10.60 -7 4 -28 81.89 10.50 -7 -4 28 70.99 8.20 7 4 -28 75.49 9.70 -7 4 28 62.79 10.80 7 -4 28 53.59 9.20 7 4 -28 85.69 10.30 -7 5 -28 69.59 10.70 -7 -5 28 78.89 10.70 -7 5 -28 82.59 10.70 7 5 28 51.49 11.20 7 -5 -28 62.99 11.30 -7 -5 28 63.79 8.50 -7 5 28 52.79 11.90 7 5 -28 63.09 9.80 7 -5 28 70.19 9.70 7 5 -28 59.59 9.30 8 0 28 127.09 11.30 -8 0 28 125.39 11.80 8 0 28 126.49 11.90 -8 0 -28 119.39 12.00 8 0 -28 140.29 12.80 8 0 -28 139.49 12.40 8 1 28 250.87 18.50 8 1 28 248.18 17.40 8 -1 -28 229.58 17.80 -8 1 -28 241.48 18.60 -8 -1 28 224.68 17.70 8 -1 -28 246.48 19.10 -8 1 -28 242.88 17.60 8 -1 28 245.88 18.00 8 -1 28 255.27 17.60 -8 -1 -28 227.28 17.80 8 1 -28 261.27 18.70 -8 1 28 268.87 19.20 -8 -2 28 126.59 12.70 8 -2 -28 128.59 13.40 -8 2 -28 117.29 12.60 8 2 28 135.29 13.20 8 2 28 128.59 11.40 8 -2 -28 127.29 11.90 -8 2 -28 111.89 11.40 -8 -2 -28 110.09 11.30 8 -2 28 115.99 11.40 8 -2 28 159.18 13.00 8 2 -28 121.49 12.50 -8 2 28 122.79 13.30 8 3 28 90.19 11.50 8 -3 -28 91.09 9.70 -8 3 -28 87.69 11.10 -8 3 -28 96.59 10.60 8 3 28 93.49 9.80 8 -3 -28 70.09 11.20 -8 -3 28 87.79 12.00 8 -3 28 98.59 11.40 8 3 -28 96.99 10.80 8 -3 28 90.49 10.10 8 3 -28 81.89 10.00 -8 3 28 71.19 11.60 8 -4 -28 28.50 8.90 8 4 28 23.10 7.80 -8 4 -28 17.20 6.60 -8 4 -28 11.90 5.60 -8 -4 28 25.20 7.90 8 -4 28 18.40 6.70 8 4 -28 21.60 7.00 -8 4 28 11.70 6.60 8 4 -28 25.20 7.40 8 -5 -28 19.80 8.00 -8 -5 28 12.30 5.80 -8 5 -28 16.30 6.40 -8 5 -28 17.80 7.10 8 5 28 23.40 8.20 -8 5 28 9.00 6.80 8 5 -28 9.70 5.90 8 -5 28 17.80 6.80 9 0 28 -0.20 2.90 9 0 28 -0.20 2.80 -9 0 -28 -0.70 2.80 9 0 -28 0.80 3.40 -9 0 28 -0.60 2.60 9 0 -28 -2.80 3.50 9 1 28 5.90 3.70 -9 1 -28 3.70 3.40 9 -1 -28 7.60 4.80 9 1 28 8.50 4.40 -9 1 -28 10.30 5.10 -9 -1 28 4.00 3.60 9 -1 -28 5.30 3.50 9 -1 28 4.90 3.70 -9 -1 -28 2.90 3.50 -9 1 28 3.90 3.90 9 -1 28 1.40 3.50 9 1 -28 3.60 3.30 -9 2 -28 1.50 2.90 -9 -2 28 0.50 3.70 9 -2 -28 0.00 2.90 -9 2 -28 -1.80 2.90 9 2 28 -1.20 3.40 9 -2 -28 4.10 5.00 9 2 28 6.20 3.60 9 -2 28 1.80 3.00 9 -2 28 4.70 3.40 9 2 -28 1.70 3.80 -9 -2 -28 5.80 4.20 -9 2 28 2.30 3.80 9 -3 -28 9.00 4.00 9 3 28 6.80 4.20 -9 -3 28 5.10 4.60 -9 3 -28 7.30 5.00 9 3 28 4.30 4.30 9 -3 -28 3.10 5.00 -9 3 -28 15.00 5.30 9 3 -28 9.40 4.90 9 -3 28 6.30 4.30 9 3 -28 8.70 5.80 -9 3 28 11.10 6.10 9 -3 28 13.60 5.60 9 4 28 8.90 5.40 -9 -4 28 10.20 5.80 -9 4 -28 13.10 6.20 -9 4 -28 10.70 5.80 9 -4 -28 9.80 6.30 9 -4 28 3.50 4.00 -9 4 28 5.00 5.40 9 4 -28 1.60 4.10 9 4 -28 12.20 5.40 9 -4 28 0.80 4.90 10 0 28 11.30 4.90 -10 0 28 19.00 5.80 10 0 -28 12.00 5.50 10 0 28 16.80 5.20 10 0 -28 13.60 5.40 -10 0 -28 7.10 4.30 10 -1 -28 3.40 4.60 10 -1 -28 6.00 3.90 -10 -1 28 2.70 3.30 -10 1 -28 -1.60 2.50 10 1 28 2.70 3.20 -10 1 -28 -1.20 3.10 10 1 28 0.70 3.20 -10 1 28 -2.00 2.30 10 -1 28 0.20 2.70 10 -1 28 0.30 2.60 -10 -1 -28 2.80 3.00 10 1 -28 2.90 3.60 -10 2 -28 23.70 6.50 -10 2 -28 3.70 4.20 -10 -2 28 14.40 5.10 10 -2 -28 9.70 6.30 10 2 28 10.70 4.80 10 -2 -28 10.70 4.70 10 2 28 9.40 4.50 10 2 -28 13.20 5.90 10 -2 28 22.90 6.10 10 -2 28 17.30 5.40 -10 2 28 4.30 4.80 -10 -3 28 9.30 5.50 10 3 28 8.80 5.50 -10 3 -28 8.10 5.10 -10 3 -28 4.60 4.20 10 -3 -28 5.30 5.80 10 3 28 9.20 4.60 10 -3 -28 15.50 5.60 10 -3 28 12.70 5.90 -10 3 28 9.30 5.70 10 3 -28 9.30 5.50 10 -3 28 8.60 4.70 10 4 28 1.90 4.20 -10 4 -28 -1.40 3.40 -10 -4 28 -1.90 4.50 -10 4 -28 4.00 4.10 10 -4 -28 -1.20 4.90 10 4 -28 -1.20 3.50 10 -4 28 -0.50 3.10 10 4 -28 3.40 4.40 -10 4 28 2.00 4.90 10 -4 28 -1.70 3.80 11 0 -28 -6.00 6.40 11 0 28 5.80 3.60 11 0 -28 -1.30 3.20 11 0 28 2.40 3.50 -11 0 -28 -2.70 3.10 -11 0 28 6.50 4.10 11 1 28 2.90 3.70 11 1 28 1.70 3.30 -11 -1 28 4.80 3.80 11 -1 -28 4.30 4.90 11 -1 -28 3.60 3.70 -11 1 -28 1.40 3.40 -11 1 28 2.40 4.10 -11 -1 -28 -0.50 3.30 11 1 -28 7.10 4.50 11 -1 28 0.30 2.80 11 -1 28 7.20 4.20 -11 2 -28 13.00 4.70 -11 2 -28 18.30 6.40 11 -2 -28 23.80 7.00 11 2 28 13.30 5.30 -11 -2 28 16.40 5.50 11 -2 -28 13.60 6.00 11 2 28 20.80 6.70 11 -2 28 20.30 6.30 -11 2 28 11.30 5.30 11 -2 28 17.40 4.90 11 2 -28 6.70 4.30 -11 -3 28 16.90 6.60 -11 3 -28 29.00 7.50 11 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5.80 -1 -2 29 28.10 6.50 -1 -2 29 23.80 5.80 1 -2 29 30.40 6.30 -1 2 29 43.80 6.70 -1 2 29 35.50 7.20 -1 -2 -29 35.50 5.60 -1 -2 -29 16.20 6.50 1 2 -29 32.10 6.80 1 2 -29 21.00 5.20 1 -2 29 30.00 6.80 1 3 29 5.70 4.10 -1 3 -29 7.90 4.30 1 3 29 10.40 4.80 1 -3 -29 10.60 6.30 -1 -3 29 17.10 5.50 -1 3 -29 13.00 5.40 -1 -3 29 14.90 5.20 1 -3 29 14.80 4.70 -1 3 29 14.90 5.50 -1 -3 -29 2.40 4.10 1 3 -29 7.60 4.50 1 3 -29 9.00 4.10 1 -3 29 8.10 4.40 -1 3 29 8.80 4.30 -1 -4 29 25.10 6.10 1 4 29 19.80 7.00 -1 -4 29 17.10 5.10 -1 4 -29 16.50 5.90 1 4 29 16.00 5.70 -1 4 -29 18.60 5.90 1 -4 -29 19.10 7.30 -1 4 29 7.70 4.60 1 4 -29 5.30 4.50 1 4 -29 15.70 5.40 1 -4 29 16.40 5.00 -1 4 29 20.00 6.50 -1 -4 -29 15.30 6.00 1 -4 29 32.60 6.90 -1 5 -29 10.70 5.10 -1 -5 29 12.10 4.80 1 5 29 3.20 5.00 -1 5 -29 6.20 5.30 -1 -5 29 11.30 4.70 1 -5 -29 15.90 8.20 1 5 29 10.80 5.90 1 -5 29 8.90 4.30 1 5 -29 7.80 4.70 1 5 -29 5.30 5.10 -1 5 29 10.30 5.50 -1 -5 -29 14.70 6.30 -1 5 29 8.30 5.00 1 -5 29 8.50 4.70 -1 -6 29 10.20 5.20 -1 6 -29 20.30 6.40 1 6 29 16.60 7.20 -1 -6 29 15.20 5.40 1 -6 -29 9.20 7.00 -1 6 -29 17.50 7.10 1 6 29 25.30 8.10 1 6 -29 19.20 7.20 -1 -6 -29 31.10 8.70 1 6 -29 14.60 6.40 -1 6 29 15.80 7.40 1 6 -29 18.40 6.10 -1 6 29 13.60 6.70 1 -6 29 11.20 4.80 1 -6 29 9.20 4.90 -2 0 -29 58.99 6.50 2 0 29 62.59 6.80 -2 0 29 55.29 7.00 2 0 29 53.99 7.20 2 0 -29 61.29 8.00 -2 0 -29 77.79 8.10 2 0 29 45.60 5.80 -2 0 -29 64.19 8.10 2 0 -29 69.59 8.30 -2 0 29 69.59 7.50 -2 -1 29 6.90 3.40 2 1 29 10.00 3.00 2 1 29 14.60 4.40 -2 -1 29 12.30 4.00 -2 1 -29 14.00 5.20 2 -1 -29 5.50 4.30 -2 1 -29 8.20 3.30 2 -1 -29 4.30 3.40 2 1 29 9.20 4.10 -2 1 29 6.70 3.30 -2 1 29 6.50 3.70 2 1 -29 13.60 4.80 2 -1 29 10.00 4.10 -2 -1 -29 7.50 3.90 2 1 -29 11.90 3.80 2 -1 29 9.10 3.20 2 1 -29 7.40 3.20 -2 -1 -29 13.90 4.60 2 -2 -29 61.39 7.70 -2 -2 29 63.29 8.30 -2 2 -29 55.59 7.90 2 2 29 50.49 7.30 2 -2 -29 87.19 12.80 2 2 29 54.89 8.60 -2 -2 29 51.99 8.10 -2 2 -29 68.79 7.70 -2 -2 -29 50.49 8.50 2 -2 29 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194.58 17.90 0 3 -36 196.18 16.60 0 3 -36 171.78 16.70 -1 0 -36 -2.60 2.80 1 0 36 -1.50 2.60 -1 0 36 -1.20 2.70 -1 0 36 3.00 3.20 -1 0 -36 4.50 4.00 1 0 -36 -3.00 2.90 1 0 -36 -1.50 3.10 -1 1 -36 8.90 5.20 1 -1 -36 1.40 4.50 1 1 36 13.30 5.20 -1 -1 36 8.20 4.10 1 -1 -36 7.40 4.00 -1 -1 36 5.40 3.60 -1 1 36 3.70 3.60 1 1 -36 1.30 3.90 -1 -1 -36 2.20 3.70 -1 1 36 6.10 4.20 1 -1 36 3.30 3.60 -1 -1 -36 5.20 5.00 -1 2 -36 3.60 3.60 1 -2 -36 -0.40 3.30 1 2 36 0.60 3.40 -1 -2 36 1.10 3.40 1 -2 -36 3.00 4.50 -1 2 -36 -1.00 3.30 -1 -2 36 0.60 3.40 -1 2 36 1.20 3.80 -1 2 36 -0.10 3.40 1 2 -36 -1.20 3.30 1 -2 36 -0.10 3.40 -1 -2 -36 2.10 4.00 -1 -2 -36 -4.00 3.00 1 -3 -36 43.90 9.40 -1 -3 36 48.90 8.40 1 3 36 57.29 9.70 -1 3 -36 39.30 9.60 -1 -3 36 55.69 9.20 -1 3 -36 45.50 7.70 1 3 -36 35.30 8.60 1 -3 36 57.29 9.60 -1 3 36 59.89 9.70 -1 3 36 36.30 9.10 1 3 -36 34.50 8.10 -1 -3 -36 31.50 7.90 2 0 -36 2.70 3.50 2 0 36 12.00 4.90 2 0 -36 -1.70 3.20 -2 0 -36 -1.90 3.10 -2 0 36 -2.20 2.50 -2 0 36 3.70 3.70 -2 1 -36 81.19 10.40 2 1 36 61.49 8.80 2 -1 -36 48.50 9.40 -2 -1 36 52.39 8.00 2 -1 -36 64.79 8.90 -2 -1 36 62.79 8.10 -2 1 36 54.19 8.00 2 1 -36 70.19 9.70 -2 -1 -36 53.39 8.80 2 -1 36 54.79 9.40 -2 -1 -36 43.70 8.00 -2 1 36 68.39 9.10 2 -1 36 70.19 9.00 -2 -2 36 2.00 3.60 -2 2 -36 5.00 3.80 2 -2 -36 5.10 4.10 -2 -2 36 2.40 3.60 -2 2 -36 0.40 4.00 2 2 36 6.00 4.80 2 -2 -36 3.00 5.20 -2 -2 -36 2.20 4.50 2 2 -36 3.60 4.50 -2 -2 -36 1.30 6.70 -2 2 36 8.30 4.80 -2 2 36 0.50 3.90 2 -2 36 1.50 3.60 -2 3 -36 29.60 7.70 -2 -3 36 30.10 7.80 -2 3 -36 26.70 8.00 2 3 36 26.50 8.60 2 -3 -36 28.60 9.10 -2 -3 36 21.90 7.50 2 3 -36 21.00 6.80 -2 -3 -36 24.00 7.40 2 -3 36 26.00 8.00 2 3 -36 40.10 8.60 -2 3 36 21.10 7.30 -2 3 36 39.10 9.10 3 0 36 2.90 3.50 3 0 -36 -4.40 3.50 -3 0 36 2.50 3.00 -3 0 -36 0.10 3.60 3 0 -36 -3.40 3.10 -3 0 36 -0.40 2.70 -3 -1 36 2.50 3.60 3 -1 -36 -7.90 4.10 3 -1 -36 1.60 3.80 -3 -1 36 1.50 3.00 -3 1 -36 2.30 3.90 3 1 36 -0.50 3.10 3 1 -36 3.20 4.50 -3 1 36 1.10 2.70 3 -1 36 2.00 3.40 3 -1 36 2.40 3.30 -3 1 36 -0.30 3.10 -3 -1 -36 5.20 4.30 -3 2 -36 -0.60 2.80 3 -2 -36 4.60 4.10 3 -2 -36 4.00 5.90 -3 2 -36 6.40 4.80 -3 -2 36 -3.40 3.20 -3 -2 36 3.90 4.10 3 2 36 5.80 4.60 3 -2 36 -0.50 3.90 -3 2 36 3.30 3.60 -3 2 36 -1.30 3.30 -3 -2 -36 0.40 3.80 3 2 -36 4.30 4.30 -3 -3 36 16.20 5.90 -3 -3 36 4.00 4.70 3 3 36 14.40 6.70 3 -3 -36 12.70 7.90 -3 3 -36 15.90 5.90 -3 3 -36 11.30 5.20 3 -3 36 13.30 6.30 -3 3 36 8.80 5.70 -3 3 36 5.20 4.70 -3 -3 -36 9.90 5.80 3 3 -36 13.50 6.20 4 0 -36 12.90 5.60 4 0 36 13.00 5.20 -4 0 -36 28.40 7.90 -4 0 36 9.30 4.20 -4 0 36 17.50 6.00 4 1 36 207.58 17.60 -4 1 -36 242.08 19.30 -4 -1 36 231.48 17.60 4 -1 -36 200.98 17.30 4 -1 -36 223.98 18.80 -4 1 -36 220.78 16.60 -4 -1 36 189.68 16.00 4 -1 36 200.88 17.20 -4 1 36 213.38 16.90 4 1 -36 230.38 18.80 -4 1 36 208.78 17.70 -4 -1 -36 240.88 18.70 4 -1 36 227.18 16.60 -4 2 -36 4.50 4.00 4 2 36 6.10 5.10 -4 -2 36 5.60 3.70 4 -2 -36 5.70 4.40 -4 2 -36 1.90 4.20 4 -2 -36 7.10 6.50 -4 -2 36 9.60 5.00 4 -2 36 12.60 4.80 -4 2 36 6.40 4.20 4 2 -36 2.80 4.70 -4 2 36 11.80 5.60 4 -2 36 10.20 4.90 -4 -3 36 118.69 12.90 -4 -3 36 108.99 13.00 -4 3 -36 122.19 14.10 4 3 36 111.09 14.10 4 -3 -36 131.19 15.70 -4 3 -36 135.69 13.30 4 -3 36 123.39 13.80 -4 3 36 115.99 14.10 -4 3 36 108.79 12.80 4 3 -36 106.59 13.10 -4 -3 -36 138.79 14.30 5 0 -36 -3.20 3.30 -5 0 36 5.30 3.30 5 0 36 3.40 3.80 -5 0 -36 2.10 4.30 -5 0 36 -2.00 3.10 5 0 36 -3.40 2.80 -5 -1 36 3.70 3.80 5 -1 -36 -3.20 5.40 -5 1 -36 11.90 6.20 -5 -1 36 5.60 3.40 5 -1 -36 3.30 4.10 5 1 36 8.20 4.60 -5 1 -36 5.50 3.60 5 -1 36 4.10 3.40 -5 -1 -36 1.80 4.40 -5 1 36 7.20 4.40 -5 1 36 3.50 3.50 5 1 -36 3.50 4.30 5 -1 36 3.80 3.90 5 -2 -36 10.10 5.10 -5 2 -36 11.00 5.80 -5 2 -36 6.70 4.00 -5 -2 36 3.90 3.90 5 -2 -36 8.80 6.80 -5 -2 36 7.90 4.20 5 2 36 6.90 4.80 5 -2 36 4.10 4.20 -5 2 36 7.80 5.20 -5 2 36 11.60 5.90 5 -2 36 8.40 4.10 5 2 -36 10.20 5.50 6 0 36 51.79 8.80 -6 0 -36 72.99 10.30 -6 0 36 70.59 9.40 6 0 36 78.69 8.90 6 0 -36 77.49 10.30 -6 1 -36 20.90 7.80 -6 -1 36 20.70 5.80 6 -1 -36 21.00 8.20 -6 1 -36 19.40 5.80 6 1 36 5.30 4.20 6 -1 -36 28.60 7.60 6 1 -36 17.20 6.40 -6 1 36 22.60 6.40 -6 -1 -36 28.70 7.90 6 -1 36 15.80 5.90 6 -1 36 23.40 6.10 6 2 36 38.90 9.40 6 -2 -36 52.59 8.50 6 -2 -36 37.50 10.80 -6 -2 36 44.10 8.70 -6 2 -36 41.60 8.20 -6 2 -36 48.00 10.80 -6 2 36 21.20 7.20 6 2 -36 46.90 9.40 6 -2 36 32.30 7.00 6 -2 36 33.10 7.90 7 0 36 -0.70 2.60 -7 0 36 -1.10 3.10 7 0 -36 0.10 3.50 7 0 36 1.10 3.50 -7 0 -36 4.10 3.90 7 -1 -36 7.70 4.80 7 1 36 -1.30 3.60 -7 1 -36 4.70 4.20 -7 1 -36 0.70 3.60 7 -1 -36 4.50 7.10 -7 -1 36 7.30 4.40 7 1 -36 2.70 4.10 -7 -1 -36 0.20 3.60 -7 1 36 5.90 4.60 7 -1 36 4.60 3.70 7 -1 36 3.30 3.70 0 0 37 3.10 3.30 0 0 -37 14.40 5.30 0 0 -37 4.70 3.80 0 1 -37 14.20 5.30 0 -1 37 4.00 3.80 0 -1 -37 13.60 5.20 0 1 37 5.70 3.80 0 -1 -37 9.70 4.30 0 -2 37 1.60 3.40 0 2 -37 1.50 3.70 0 2 37 8.40 5.30 0 -2 -37 4.40 4.50 0 -2 -37 10.00 4.70 1 0 -37 -2.20 2.50 1 0 -37 -1.70 3.10 1 0 37 0.60 2.90 -1 0 -37 -2.80 3.40 -1 0 37 0.10 3.00 -1 0 37 0.40 2.60 1 -1 -37 5.60 4.10 -1 1 -37 0.40 3.60 1 1 37 0.70 3.30 -1 -1 37 4.90 3.50 -1 -1 37 3.00 3.50 1 -1 -37 -0.80 3.10 -1 1 37 -0.40 3.50 -1 -1 -37 11.20 5.40 -1 -1 -37 -0.30 3.70 1 -1 37 0.10 3.20 -1 1 37 2.30 3.40 1 1 -37 0.30 3.40 -1 -2 37 4.20 4.20 1 -2 -37 5.50 4.50 -1 -2 37 7.80 3.90 1 -2 -37 6.20 4.20 -1 2 -37 4.60 4.10 1 2 37 6.90 4.50 -1 -2 -37 7.60 4.80 1 2 -37 5.40 4.70 -1 2 37 7.40 5.20 -1 2 37 7.10 4.40 1 -2 37 -0.30 3.70 2 0 -37 8.70 4.90 2 0 37 12.20 5.10 2 0 -37 16.40 5.50 -2 0 37 11.00 4.70 -2 0 37 18.80 5.50 -2 0 -37 19.60 7.40 2 -1 -37 6.40 4.10 -2 -1 37 3.30 3.60 2 1 37 13.20 5.20 2 -1 -37 8.70 4.80 -2 1 -37 0.80 4.00 -2 -1 37 7.20 4.10 -2 1 37 2.20 3.90 2 -1 37 4.60 3.90 -2 1 37 4.00 4.00 2 1 -37 -2.30 3.50 -2 -1 -37 3.00 3.90 -2 -1 -37 3.50 4.50 2 -2 -37 20.90 6.90 -2 2 -37 20.10 7.10 2 2 37 14.00 6.50 -2 2 -37 16.20 5.50 -2 -2 37 17.50 5.70 2 -2 -37 15.70 5.80 -2 -2 37 16.10 5.60 -2 2 37 15.00 6.20 2 2 -37 22.40 7.30 -2 2 37 17.40 6.10 -2 -2 -37 12.30 5.60 2 -2 37 11.80 5.60 3 0 37 2.70 3.50 -3 0 -37 0.20 3.70 3 0 -37 -4.20 3.00 -3 0 37 0.30 3.20 -3 0 37 -1.70 2.90 3 1 37 4.30 3.80 3 -1 -37 2.10 4.10 -3 -1 37 6.40 4.10 3 -1 -37 -1.40 3.90 -3 1 -37 1.80 3.90 -3 -1 37 -1.10 3.00 3 -1 37 -1.10 3.20 -3 1 37 3.20 3.80 -3 1 37 1.70 3.90 -3 -1 -37 0.30 3.60 3 1 -37 3.90 4.70 3 -1 37 5.50 3.80 -3 2 -37 -0.20 3.60 3 2 37 1.10 4.00 -3 -2 37 3.30 3.70 3 -2 -37 -2.40 3.50 3 -2 -37 -0.50 5.30 -3 2 -37 2.30 3.70 -3 -2 37 1.20 3.20 3 -2 37 5.90 4.10 -3 2 37 8.50 5.30 3 2 -37 6.10 4.60 -3 2 37 0.40 3.50 -3 -2 -37 -0.60 3.90 -4 0 37 7.60 4.20 4 0 37 -1.30 3.30 -4 0 37 -0.90 2.80 4 0 -37 0.30 3.30 -4 0 -37 3.30 3.90 -4 -1 37 9.00 4.50 4 -1 -37 24.10 8.10 -4 1 -37 33.80 8.40 -4 -1 37 21.60 5.60 4 -1 -37 23.70 6.40 4 1 37 17.10 6.10 -4 -1 -37 26.10 7.30 -4 1 37 25.90 6.60 4 -1 37 21.20 5.80 4 1 -37 13.80 5.70 -4 1 37 19.80 6.30 4 -1 37 15.90 4.90 4 -2 -37 18.50 7.90 -4 -2 37 2.70 4.10 -4 2 -37 10.00 4.80 4 -2 -37 4.00 4.00 -4 2 -37 8.30 6.30 -4 -2 37 11.40 4.50 4 2 37 4.90 4.60 4 -2 37 10.30 5.10 4 2 -37 -0.30 4.40 -4 2 37 11.50 5.40 4 -2 37 6.70 3.90 -4 2 37 3.70 4.40 -5 0 37 1.10 3.00 5 0 37 2.10 3.90 -5 0 -37 1.00 4.10 5 0 -37 -2.10 3.40 -5 0 37 3.00 3.70 -5 -1 37 -3.20 2.70 5 -1 -37 3.70 6.10 5 1 37 2.00 3.90 -5 1 -37 1.20 3.70 -5 -1 37 2.30 3.70 5 -1 -37 -2.50 3.50 -5 1 -37 -3.30 4.00 5 -1 37 2.60 3.50 -5 1 37 -0.80 3.50 5 -1 37 1.70 3.60 -5 1 37 -0.70 3.50 -5 -1 -37 -0.50 3.80 5 1 -37 -2.70 3.50 6 0 -37 88.49 11.30 -6 0 -37 88.89 11.90 -6 0 37 96.09 11.20 6 0 37 92.49 11.20 0 0 -38 162.08 14.60 0 0 38 166.18 14.70 0 0 -38 149.29 14.80 0 -1 -38 128.59 13.20 0 1 38 114.59 12.60 0 -1 38 146.19 13.30 0 1 -38 136.69 14.00 0 -1 -38 133.49 13.40 0 2 -38 142.19 15.10 0 -2 -38 141.99 14.40 0 -2 -38 148.29 18.90 0 2 38 134.39 14.40 0 -2 38 136.69 13.60 -1 0 38 -3.00 3.50 1 0 38 3.10 3.80 -1 0 -38 -0.80 3.50 1 0 -38 1.60 4.30 -1 0 38 -0.20 3.20 1 0 -38 -0.70 3.30 -1 -1 38 4.10 3.40 1 -1 -38 4.70 3.80 1 -1 -38 2.40 3.60 -1 1 -38 3.30 3.60 -1 -1 38 0.20 3.30 1 1 38 3.50 4.10 -1 1 38 -4.50 3.20 -1 -1 -38 1.80 3.80 -1 -1 -38 1.90 3.90 -1 1 38 1.80 3.50 1 1 -38 0.40 3.70 1 -1 38 4.90 3.80 1 -2 -38 11.90 5.80 -1 -2 38 9.40 4.60 -1 2 -38 6.00 4.60 1 -2 -38 7.60 4.50 -1 -2 38 8.70 4.80 1 2 38 10.30 5.40 1 2 -38 6.90 4.70 1 -2 38 6.10 4.30 -1 -2 -38 -0.60 4.20 -1 2 38 9.30 5.60 -1 2 38 0.70 4.70 -2 0 38 8.70 4.10 2 0 -38 8.10 5.10 -2 0 -38 0.50 4.30 2 0 38 7.60 4.60 -2 0 38 3.20 3.90 2 1 38 0.70 3.60 -2 -1 38 0.00 2.80 -2 1 -38 -4.30 3.40 2 -1 -38 3.60 4.40 -2 -1 38 3.50 3.60 2 -1 -38 -2.40 3.40 -2 -1 -38 -2.10 3.70 -2 1 38 -0.10 2.70 2 1 -38 0.60 3.50 -2 1 38 0.10 3.50 2 -1 38 -0.20 3.20 -3 0 38 2.00 3.40 -3 0 38 1.30 3.60 -3 0 -38 -0.50 3.70 3 0 -38 -1.30 3.60 3 0 38 -1.60 3.60 -3 -1 38 -0.80 3.30 3 -1 -38 3.20 4.40 -3 1 -38 5.00 4.40 3 1 38 -0.40 3.50 -3 -1 38 2.50 3.30 3 -1 -38 -2.30 3.70 3 1 -38 5.90 4.50 3 -1 38 1.80 3.30 -3 1 38 5.30 4.20 -3 -1 -38 2.50 4.00 -3 1 38 3.50 4.20 -4 0 38 158.18 13.60 -4 0 38 162.18 14.20 4 0 38 126.89 13.50 4 0 -38 120.09 13.80 -4 0 -38 140.09 14.70 -4 1 -38 70.99 10.80 -4 -1 38 66.59 9.40 -4 -1 38 77.49 9.50 4 -1 -38 101.69 11.60 4 -1 -38 90.09 11.90 4 1 38 91.79 11.20 4 -1 38 89.99 11.60 -4 1 38 76.09 9.70 4 -1 38 92.79 10.80 -4 1 38 82.69 10.60 -4 -1 -38 84.29 11.20 4 1 -38 60.59 10.60 0 0 39 0.20 3.10 0 0 -39 10.10 6.60 0 0 -39 7.50 5.30 1 0 -39 1.50 3.60 -1 0 39 -0.30 3.50 -1 0 39 -1.40 4.20 1 0 39 -1.30 3.40 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 770 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a nylon loop with paratone oil' _olex2_submission_original_sample_id 'mp 136-7' _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, z' '-x+1/2, y, 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 I1 I 0.53454(8) 0.03493(15) 0.53688(4) 0.0305(3) Uani 1 1 d . . . . . I1A I 0.49492(9) 0.49580(17) 0.43828(4) 0.0346(3) Uani 1 1 d . . . . . O1A O 0.4931(7) 0.6390(15) 0.6119(4) 0.028(3) Uiso 1 1 d . . . . . O2A O 0.6130(9) 0.7275(19) 0.6398(4) 0.044(3) Uiso 1 1 d . . . . . N1A N 0.6066(8) 0.6032(18) 0.5757(4) 0.023(3) Uiso 1 1 d . . . . . N2A N 0.6968(9) 0.5644(19) 0.5257(5) 0.026(3) Uiso 1 1 d . . . . . C00U C 0.5725(11) 0.664(2) 0.6121(6) 0.030(4) Uiso 1 1 d . . . . . C1A C 0.5570(12) 0.542(2) 0.5412(7) 0.031(4) Uiso 1 1 d . . . . . H1AA H 0.5184 0.6342 0.5323 0.037 Uiso 1 1 calc R . . . . H1AB H 0.5258 0.4362 0.5490 0.037 Uiso 1 1 calc R . . . . C2A C 0.6182(15) 0.500(3) 0.5068(9) 0.038(5) Uiso 1 1 d . . . . . H2A H 0.6210 0.3704 0.5026 0.045 Uiso 1 1 calc R . . . . C3A C 0.6060(15) 0.584(3) 0.4686(7) 0.053(6) Uiso 1 1 d . . . . . H3AA H 0.6532 0.5601 0.4504 0.064 Uiso 1 1 calc R . . . . H3AB H 0.6030 0.7122 0.4730 0.064 Uiso 1 1 calc R . . . . C4A C 0.6871(10) 0.614(2) 0.5667(5) 0.023(3) Uiso 1 1 d . . . . . C5A C 0.7528(12) 0.662(2) 0.5881(6) 0.037(4) Uiso 1 1 d . . . . . H5A H 0.7470 0.6948 0.6162 0.045 Uiso 1 1 calc R . . . . C6A C 0.8295(12) 0.664(3) 0.5701(6) 0.038(4) Uiso 1 1 d . . . . . H6A H 0.8759 0.6999 0.5854 0.046 Uiso 1 1 calc R . . . . C7A C 0.8373(12) 0.611(3) 0.5290(6) 0.038(4) Uiso 1 1 d . . . . . H7A H 0.8898 0.6112 0.5166 0.046 Uiso 1 1 calc R . . . . C8A C 0.7702(12) 0.559(2) 0.5058(6) 0.032(4) Uiso 1 1 d . . . . . H8A H 0.7752 0.5211 0.4779 0.038 Uiso 1 1 calc R . . . . C9A C 0.4513(11) 0.706(3) 0.6485(6) 0.037(4) Uiso 1 1 d . . . . . H9AA H 0.4720 0.8238 0.6555 0.045 Uiso 1 1 calc R . . . . H9AB H 0.4615 0.6271 0.6723 0.045 Uiso 1 1 calc R . . . . C10A C 0.3623(11) 0.714(3) 0.6397(5) 0.032(4) Uiso 1 1 d . . . . . C11A C 0.3315(11) 0.806(2) 0.6056(6) 0.031(4) Uiso 1 1 d . . . . . H11A H 0.3681 0.8546 0.5859 0.038 Uiso 1 1 calc R . . . . C12A C 0.2487(13) 0.826(3) 0.6004(6) 0.042(5) Uiso 1 1 d . . . . . H12A H 0.2285 0.8879 0.5770 0.050 Uiso 1 1 calc R . . . . C13A C 0.1942(13) 0.757(3) 0.6292(6) 0.040(5) Uiso 1 1 d . . . . . H13A H 0.1370 0.7715 0.6258 0.048 Uiso 1 1 calc R . . . . C14A C 0.2248(13) 0.667(3) 0.6627(7) 0.047(5) Uiso 1 1 d . . . . . H14A H 0.1886 0.6192 0.6825 0.056 Uiso 1 1 calc R . . . . C15A C 0.3079(11) 0.648(2) 0.6675(6) 0.034(4) Uiso 1 1 d . . . . . H15A H 0.3278 0.5858 0.6909 0.041 Uiso 1 1 calc R . . . . I1B I 0.74003(8) 0.04267(16) 0.48392(4) 0.0316(3) Uani 1 1 d . . . . . O1B O 0.7426(7) 0.1496(15) 0.3115(4) 0.029(3) Uiso 1 1 d . . . . . O2B O 0.8657(8) 0.2205(19) 0.2835(4) 0.041(3) Uiso 1 1 d . . . . . N1B N 0.8551(8) 0.0915(18) 0.3479(4) 0.024(3) Uiso 1 1 d . . . . . N2B N 0.9453(9) 0.0298(18) 0.3964(4) 0.024(3) Uiso 1 1 d . . . . . C00I C 0.8247(11) 0.164(2) 0.3106(5) 0.027(4) Uiso 1 1 d . . . . . C1B C 0.8029(11) 0.034(2) 0.3819(7) 0.028(4) Uiso 1 1 d . . . . . H1BA H 0.7713 -0.0720 0.3742 0.033 Uiso 1 1 calc R . . . . H1BB H 0.7648 0.1274 0.3905 0.033 Uiso 1 1 calc R . . . . C2B C 0.8657(13) -0.008(2) 0.4163(8) 0.029(4) Uiso 1 1 d . . . . . H2B H 0.8628 -0.1353 0.4230 0.034 Uiso 1 1 calc R . . . . C3B C 0.8570(10) 0.093(2) 0.4544(5) 0.026(4) Uiso 1 1 d . . . . . H3BA H 0.8617 0.2193 0.4482 0.032 Uiso 1 1 calc R . . . . H3BB H 0.9015 0.0610 0.4736 0.032 Uiso 1 1 calc R . . . . C4B C 0.9361(10) 0.090(2) 0.3585(5) 0.024(3) Uiso 1 1 d . . . . . C5B C 1.0041(12) 0.139(3) 0.3348(7) 0.041(5) Uiso 1 1 d . . . . . H5B H 0.9981 0.1823 0.3075 0.049 Uiso 1 1 calc R . . . . C6B C 1.0791(13) 0.123(3) 0.3526(7) 0.047(5) Uiso 1 1 d . . . . . H6B H 1.1266 0.1527 0.3374 0.056 Uiso 1 1 calc R . . . . C7B C 1.0865(12) 0.062(2) 0.3937(6) 0.035(4) Uiso 1 1 d . . . . . H7B H 1.1382 0.0551 0.4067 0.042 Uiso 1 1 calc R . . . . C8B C 1.0192(11) 0.013(2) 0.4135(6) 0.030(4) Uiso 1 1 d . . . . . H8B H 1.0237 -0.0341 0.4405 0.036 Uiso 1 1 calc R . . . . C9B C 0.7043(11) 0.238(3) 0.2768(6) 0.035(4) Uiso 1 1 d . . . . . H9BA H 0.7166 0.1751 0.2509 0.042 Uiso 1 1 calc R . . . . H9BB H 0.7259 0.3591 0.2744 0.042 Uiso 1 1 calc R . . . . C10B C 0.6144(11) 0.244(2) 0.2836(5) 0.028(4) Uiso 1 1 d . . . . . C11B C 0.5823(12) 0.331(3) 0.3174(6) 0.037(4) Uiso 1 1 d . . . . . H11B H 0.6177 0.3802 0.3375 0.044 Uiso 1 1 calc R . . . . C12B C 0.4993(13) 0.346(3) 0.3221(6) 0.042(5) Uiso 1 1 d . . . . . H12B H 0.4781 0.4032 0.3458 0.051 Uiso 1 1 calc R . . . . C13B C 0.4455(13) 0.277(3) 0.2926(6) 0.040(5) Uiso 1 1 d . . . . . H13B H 0.3884 0.2931 0.2954 0.048 Uiso 1 1 calc R . . . . C14B C 0.4766(12) 0.187(3) 0.2595(6) 0.039(5) Uiso 1 1 d . . . . . H14B H 0.4409 0.1360 0.2398 0.047 Uiso 1 1 calc R . . . . C15B C 0.5622(11) 0.171(3) 0.2549(6) 0.035(4) Uiso 1 1 d . . . . . H15B H 0.5838 0.1101 0.2318 0.042 Uiso 1 1 calc R . . . . I2 I 0.78722(8) 0.53369(15) 0.38538(4) 0.0306(3) Uani 1 1 d . . . . . C1R C 0.236(3) 1.202(11) 0.728(3) 0.102(15) Uiso 0.5 1 d D . P A 1 H1RA H 0.2067 1.3115 0.7224 0.153 Uiso 0.5 1 calc GR . P A 1 H1RB H 0.2312 1.1744 0.7576 0.153 Uiso 0.5 1 calc GR . P A 1 H1RC H 0.2126 1.1071 0.7118 0.153 Uiso 0.5 1 calc GR . P A 1 C1S C 0.510(3) 1.268(10) 0.692(3) 0.102(15) Uiso 0.5 1 d D . P B 2 H1SA H 0.5146 1.2604 0.6621 0.153 Uiso 0.5 1 calc GR . P B 2 H1SB H 0.5423 1.1743 0.7048 0.153 Uiso 0.5 1 calc GR . P B 2 H1SC H 0.5314 1.3821 0.7013 0.153 Uiso 0.5 1 calc GR . P B 2 C5R C 0.4833(17) 1.262(5) 0.6934(10) 0.073(16) Uiso 0.5 1 d . . P A 1 H5R H 0.5385 1.2757 0.6852 0.088 Uiso 0.5 1 calc R . P A 1 C6R C 0.428(2) 1.182(5) 0.6672(8) 0.055(12) Uiso 0.5 1 d G . P A 1 H6R H 0.4449 1.1403 0.6410 0.066 Uiso 0.5 1 calc R . P A 1 C7R C 0.3469(19) 1.163(5) 0.6793(9) 0.054(16) Uiso 0.5 1 d G . P A 1 H7R H 0.3089 1.1078 0.6614 0.065 Uiso 0.5 1 calc R . P A 1 C2R C 0.3217(17) 1.224(5) 0.7176(10) 0.057(12) Uiso 0.5 1 d DG . P A 1 C3R C 0.377(2) 1.304(5) 0.7438(8) 0.059(16) Uiso 0.5 1 d G . P A 1 H3R H 0.3601 1.3459 0.7700 0.071 Uiso 0.5 1 calc R . P A 1 C4R C 0.458(2) 1.324(5) 0.7317(9) 0.048(10) Uiso 0.5 1 d G . P A 1 H4R H 0.4961 1.3784 0.7497 0.058 Uiso 0.5 1 calc R . P A 1 C5S C 0.2649(17) 1.216(6) 0.7305(11) 0.074(17) Uiso 0.5 1 d . . P B 2 H5S H 0.2100 1.2040 0.7395 0.089 Uiso 0.5 1 calc R . P B 2 C6S C 0.2890(19) 1.146(5) 0.6929(10) 0.066(14) Uiso 0.5 1 d G . P B 2 H6S H 0.2506 1.0861 0.6761 0.079 Uiso 0.5 1 calc R . P B 2 C7S C 0.369(2) 1.164(4) 0.6798(7) 0.034(11) Uiso 0.5 1 d G . P B 2 H7S H 0.3857 1.1160 0.6541 0.041 Uiso 0.5 1 calc R . P B 2 C2S C 0.4254(16) 1.252(4) 0.7044(8) 0.049(11) Uiso 0.5 1 d DG . P B 2 C3S C 0.4013(19) 1.322(4) 0.7420(8) 0.037(10) Uiso 0.5 1 d G . P B 2 H3S H 0.4397 1.3817 0.7588 0.044 Uiso 0.5 1 calc R . P B 2 C4S C 0.321(2) 1.304(5) 0.7551(8) 0.073(16) Uiso 0.5 1 d G . P B 2 H4S H 0.3046 1.3518 0.7808 0.087 Uiso 0.5 1 calc R . P B 2 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 I1 0.0294(7) 0.0305(6) 0.0315(7) 0.0018(5) 0.0017(5) -0.0028(5) I1A 0.0265(6) 0.0530(6) 0.0244(6) -0.0009(5) -0.0027(6) 0.0048(5) I1B 0.0273(6) 0.0405(7) 0.0269(7) -0.0034(5) 0.0052(6) -0.0035(5) I2 0.0300(7) 0.0314(6) 0.0304(7) -0.0029(6) 0.0005(5) -0.0028(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C00U O1A C9A 114.2(13) . . ? C00U N1A C1A 122.4(14) . . ? C4A N1A C00U 123.8(15) . . ? C4A N1A C1A 113.4(14) . . ? C4A N2A C2A 112.2(16) . . ? C8A N2A C2A 123.4(17) . . ? C8A N2A C4A 124.1(16) . . ? O1A C00U N1A 110.3(15) . . ? O2A C00U O1A 126.9(17) . . ? O2A C00U N1A 122.8(17) . . ? N1A C1A H1AA 110.7 . . ? N1A C1A H1AB 110.7 . . ? N1A C1A C2A 105.1(16) . . ? H1AA C1A H1AB 108.8 . . ? C2A C1A H1AA 110.7 . . ? C2A C1A H1AB 110.7 . . ? N2A C2A C1A 101.3(19) . . ? N2A C2A H2A 109.7 . . ? C1A C2A H2A 109.7 . . ? C3A C2A N2A 109(2) . . ? C3A C2A C1A 117(2) . . ? C3A C2A H2A 109.7 . . ? I1A C3A H3AA 109.2 . . ? I1A C3A H3AB 109.2 . . ? C2A C3A I1A 112.0(18) . . ? C2A C3A H3AA 109.2 . . ? C2A C3A H3AB 109.2 . . ? H3AA C3A H3AB 107.9 . . ? N1A C4A N2A 107.4(14) . . ? C5A C4A N1A 133.9(17) . . ? C5A C4A N2A 118.7(16) . . ? C4A C5A H5A 119.5 . . ? C4A C5A C6A 121.1(19) . . ? C6A C5A H5A 119.5 . . ? C5A C6A H6A 120.6 . . ? C5A C6A C7A 118.8(19) . . ? C7A C6A H6A 120.6 . . ? C6A C7A H7A 119.1 . . ? C8A C7A C6A 121.7(19) . . ? C8A C7A H7A 119.1 . . ? N2A C8A C7A 115.6(18) . . ? N2A C8A H8A 122.2 . . ? C7A C8A H8A 122.2 . . ? O1A C9A H9AA 110.0 . . ? O1A C9A H9AB 110.0 . . ? O1A C9A C10A 108.5(15) . . ? H9AA C9A H9AB 108.4 . . ? C10A C9A H9AA 110.0 . . ? C10A C9A H9AB 110.0 . . ? C11A C10A C9A 121.7(17) . . ? C15A C10A C9A 119.8(17) . . ? C15A C10A C11A 118.1(17) . . ? C10A C11A H11A 119.7 . . ? C12A C11A C10A 120.5(18) . . ? C12A C11A H11A 119.7 . . ? C11A C12A H12A 119.8 . . ? C11A C12A C13A 120(2) . . ? C13A C12A H12A 119.8 . . ? C12A C13A H13A 120.6 . . ? C14A C13A C12A 119(2) . . ? C14A C13A H13A 120.6 . . ? C13A C14A H14A 119.8 . . ? C13A C14A C15A 120(2) . . ? C15A C14A H14A 119.8 . . ? C10A C15A C14A 121.9(19) . . ? C10A C15A H15A 119.0 . . ? C14A C15A H15A 119.0 . . ? C00I O1B C9B 112.1(13) . . ? C00I N1B C1B 123.5(14) . . ? C4B N1B C00I 123.9(14) . . ? C4B N1B C1B 112.0(14) . . ? C4B N2B C2B 111.7(16) . . ? C4B N2B C8B 121.4(16) . . ? C8B N2B C2B 126.8(16) . . ? O1B C00I N1B 107.5(14) . . ? O2B C00I O1B 127.6(16) . . ? O2B C00I N1B 124.9(16) . . ? N1B C1B H1BA 111.3 . . ? N1B C1B H1BB 111.3 . . ? N1B C1B C2B 102.4(15) . . ? H1BA C1B H1BB 109.2 . . ? C2B C1B H1BA 111.3 . . ? C2B C1B H1BB 111.3 . . ? N2B C2B C1B 103.5(18) . . ? N2B C2B H2B 108.8 . . ? C1B C2B H2B 108.8 . . ? C3B C2B N2B 110.7(16) . . ? C3B C2B C1B 115.9(16) . . ? C3B C2B H2B 108.8 . . ? I1B C3B H3BA 109.3 . . ? I1B C3B H3BB 109.3 . . ? C2B C3B I1B 111.5(13) . . ? C2B C3B H3BA 109.3 . . ? C2B C3B H3BB 109.3 . . ? H3BA C3B H3BB 108.0 . . ? N1B C4B C5B 128.9(16) . . ? N2B C4B N1B 110.3(15) . . ? N2B C4B C5B 120.7(17) . . ? C4B C5B H5B 121.3 . . ? C6B C5B C4B 117.4(19) . . ? C6B C5B H5B 121.3 . . ? C5B C6B H6B 119.9 . . ? C5B C6B C7B 120(2) . . ? C7B C6B H6B 119.9 . . ? C6B C7B H7B 120.8 . . ? C8B C7B C6B 118.4(19) . . ? C8B C7B H7B 120.8 . . ? N2B C8B H8B 119.1 . . ? C7B C8B N2B 121.7(18) . . ? C7B C8B H8B 119.1 . . ? O1B C9B H9BA 109.9 . . ? O1B C9B H9BB 109.9 . . ? O1B C9B C10B 109.0(15) . . ? H9BA C9B H9BB 108.3 . . ? C10B C9B H9BA 109.9 . . ? C10B C9B H9BB 109.9 . . ? C11B C10B C9B 120.4(16) . . ? C15B C10B C9B 120.2(16) . . ? C15B C10B C11B 119.3(17) . . ? C10B C11B H11B 119.9 . . ? C12B C11B C10B 120.3(19) . . ? C12B C11B H11B 119.9 . . ? C11B C12B H12B 119.5 . . ? C11B C12B C13B 121(2) . . ? C13B C12B H12B 119.5 . . ? C12B C13B H13B 120.4 . . ? C14B C13B C12B 119(2) . . ? C14B C13B H13B 120.4 . . ? C13B C14B H14B 120.2 . . ? C13B C14B C15B 120(2) . . ? C15B C14B H14B 120.2 . . ? C10B C15B C14B 120.6(18) . . ? C10B C15B H15B 119.7 . . ? C14B C15B H15B 119.7 . . ? H1RA C1R H1RB 109.5 . . ? H1RA C1R H1RC 109.5 . . ? H1RB C1R H1RC 109.5 . . ? C2R C1R H1RA 109.5 . . ? C2R C1R H1RB 109.5 . . ? C2R C1R H1RC 109.5 . . ? H1SA C1S H1SB 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? C2S C1S H1SC 109.5 . . ? C6R C5R H5R 120.0 . . ? C6R C5R C4R 120.0 . . ? C4R C5R H5R 120.0 . . ? C5R C6R H6R 120.0 . . ? C7R C6R C5R 120.0 . . ? C7R C6R H6R 120.0 . . ? C6R C7R H7R 120.0 . . ? C2R C7R C6R 120.0 . . ? C2R C7R H7R 120.0 . . ? C7R C2R C1R 117(4) . . ? C3R C2R C1R 123(4) . . ? C3R C2R C7R 120.0 . . ? C2R C3R H3R 120.0 . . ? C2R C3R C4R 120.0 . . ? C4R C3R H3R 120.0 . . ? C5R C4R H4R 120.0 . . ? C3R C4R C5R 120.0 . . ? C3R C4R H4R 120.0 . . ? C6S C5S H5S 120.0 . . ? C6S C5S C4S 120.0 . . ? C4S C5S H5S 120.0 . . ? C5S C6S H6S 120.0 . . ? C7S C6S C5S 120.0 . . ? C7S C6S H6S 120.0 . . ? C6S C7S H7S 120.0 . . ? C6S C7S C2S 120.0 . . ? C2S C7S H7S 120.0 . . ? C7S C2S C1S 121(4) . . ? C7S C2S C3S 120.0 . . ? C3S C2S C1S 119(4) . . ? C2S C3S H3S 120.0 . . ? C4S C3S C2S 120.0 . . ? C4S C3S H3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C3S C4S C5S 120.0 . . ? C3S C4S H4S 120.0 . . ? 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 I1A C3A 2.18(2) . ? O1A C00U 1.32(2) . ? O1A C9A 1.46(2) . ? O2A C00U 1.22(2) . ? N1A C00U 1.38(2) . ? N1A C1A 1.46(2) . ? N1A C4A 1.36(2) . ? N2A C2A 1.51(3) . ? N2A C4A 1.39(2) . ? N2A C8A 1.37(2) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C1A C2A 1.53(3) . ? C2A H2A 1.0000 . ? C2A C3A 1.41(4) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4A C5A 1.33(3) . ? C5A H5A 0.9500 . ? C5A C6A 1.39(3) . ? C6A H6A 0.9500 . ? C6A C7A 1.40(3) . ? C7A H7A 0.9500 . ? C7A C8A 1.39(3) . ? C8A H8A 0.9500 . ? C9A H9AA 0.9900 . ? C9A H9AB 0.9900 . ? C9A C10A 1.49(2) . ? C10A C11A 1.40(2) . ? C10A C15A 1.37(3) . ? C11A H11A 0.9500 . ? C11A C12A 1.38(3) . ? C12A H12A 0.9500 . ? C12A C13A 1.40(3) . ? C13A H13A 0.9500 . ? C13A C14A 1.38(3) . ? C14A H14A 0.9500 . ? C14A C15A 1.38(3) . ? C15A H15A 0.9500 . ? I1B C3B 2.178(17) . ? O1B C00I 1.35(2) . ? O1B C9B 1.46(2) . ? O2B C00I 1.19(2) . ? N1B C00I 1.42(2) . ? N1B C1B 1.46(2) . ? N1B C4B 1.37(2) . ? N2B C2B 1.48(3) . ? N2B C4B 1.32(2) . ? N2B C8B 1.34(2) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C1B C2B 1.55(3) . ? C2B H2B 1.0000 . ? C2B C3B 1.46(3) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C4B C5B 1.41(3) . ? C5B H5B 0.9500 . ? C5B C6B 1.36(3) . ? C6B H6B 0.9500 . ? C6B C7B 1.42(3) . ? C7B H7B 0.9500 . ? C7B C8B 1.33(3) . ? C8B H8B 0.9500 . ? C9B H9BA 0.9900 . ? C9B H9BB 0.9900 . ? C9B C10B 1.49(2) . ? C10B C11B 1.39(3) . ? C10B C15B 1.38(2) . ? C11B H11B 0.9500 . ? C11B C12B 1.37(3) . ? C12B H12B 0.9500 . ? C12B C13B 1.40(3) . ? C13B H13B 0.9500 . ? C13B C14B 1.37(3) . ? C14B H14B 0.9500 . ? C14B C15B 1.42(3) . ? C15B H15B 0.9500 . ? C1R H1RA 0.9800 . ? C1R H1RB 0.9800 . ? C1R H1RC 0.9800 . ? C1R C2R 1.46(3) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C1S C2S 1.45(3) . ? C5R H5R 0.9500 . ? C5R C6R 1.3900 . ? C5R C4R 1.3900 . ? C6R H6R 0.9500 . ? C6R C7R 1.3900 . ? C7R H7R 0.9500 . ? C7R C2R 1.3900 . ? C2R C3R 1.3900 . ? C3R H3R 0.9500 . ? C3R C4R 1.3900 . ? C4R H4R 0.9500 . ? C5S H5S 0.9500 . ? C5S C6S 1.3900 . ? C5S C4S 1.3900 . ? C6S H6S 0.9500 . ? C6S C7S 1.3900 . ? C7S H7S 0.9500 . ? C7S C2S 1.3900 . ? C2S C3S 1.3900 . ? C3S H3S 0.9500 . ? C3S C4S 1.3900 . ? C4S H4S 0.9500 . ? 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 O1A C9A C10A C11A -55(2) . . . . ? O1A C9A C10A C15A 132.5(18) . . . . ? N1A C1A C2A N2A -6.1(19) . . . . ? N1A C1A C2A C3A -125(2) . . . . ? N1A C4A C5A C6A -178.6(19) . . . . ? N2A C2A C3A I1A 178.9(13) . . . . ? N2A C4A C5A C6A 1(3) . . . . ? C00U O1A C9A C10A 164.8(15) . . . . ? C00U N1A C1A C2A 176.1(16) . . . . ? C00U N1A C4A N2A -171.4(15) . . . . ? C00U N1A C4A C5A 8(3) . . . . ? C1A N1A C00U O1A 7(2) . . . . ? C1A N1A C00U O2A -174.3(17) . . . . ? C1A N1A C4A N2A 1.0(19) . . . . ? C1A N1A C4A C5A -180(2) . . . . ? C1A C2A C3A I1A -67(2) . . . . ? C2A N2A C4A N1A -5(2) . . . . ? C2A N2A C4A C5A 175.2(17) . . . . ? C2A N2A C8A C7A -175.3(17) . . . . ? C4A N1A C00U O1A 178.7(15) . . . . ? C4A N1A C00U O2A -3(3) . . . . ? C4A N1A C1A C2A 4(2) . . . . ? C4A N2A C2A C1A 7(2) . . . . ? C4A N2A C2A C3A 131(2) . . . . ? C4A N2A C8A C7A -2(3) . . . . ? C4A C5A C6A C7A -1(3) . . . . ? C5A C6A C7A C8A 1(3) . . . . ? C6A C7A C8A N2A 1(3) . . . . ? C8A N2A C2A C1A -178.5(17) . . . . ? C8A N2A C2A C3A -55(3) . . . . ? C8A N2A C4A N1A -179.7(16) . . . . ? C8A N2A C4A C5A 1(3) . . . . ? C9A O1A C00U O2A 4(3) . . . . ? C9A O1A C00U N1A -177.7(14) . . . . ? C9A C10A C11A C12A -173.5(18) . . . . ? C9A C10A C15A C14A 173.5(19) . . . . ? C10A C11A C12A C13A 1(3) . . . . ? C11A C10A C15A C14A 1(3) . . . . ? C11A C12A C13A C14A 0(3) . . . . ? C12A C13A C14A C15A 0(3) . . . . ? C13A C14A C15A C10A 0(3) . . . . ? C15A C10A C11A C12A -1(3) . . . . ? O1B C9B C10B C11B 61(2) . . . . ? O1B C9B C10B C15B -122.4(18) . . . . ? N1B C1B C2B N2B -1.1(17) . . . . ? N1B C1B C2B C3B 120.2(18) . . . . ? N1B C4B C5B C6B -178.9(19) . . . . ? N2B C2B C3B I1B 179.4(11) . . . . ? N2B C4B C5B C6B 0(3) . . . . ? C00I O1B C9B C10B -170.5(14) . . . . ? C00I N1B C1B C2B -172.4(15) . . . . ? C00I N1B C4B N2B 174.3(15) . . . . ? C00I N1B C4B C5B -7(3) . . . . ? C1B N1B C00I O1B -6(2) . . . . ? C1B N1B C00I O2B 175.5(17) . . . . ? C1B N1B C4B N2B 3(2) . . . . ? C1B N1B C4B C5B -178.8(18) . . . . ? C1B C2B C3B I1B 62(2) . . . . ? C2B N2B C4B N1B -3.4(19) . . . . ? C2B N2B C4B C5B 177.9(16) . . . . ? C2B N2B C8B C7B -175.5(17) . . . . ? C4B N1B C00I O1B -176.9(15) . . . . ? C4B N1B C00I O2B 5(3) . . . . ? C4B N1B C1B C2B -0.8(19) . . . . ? C4B N2B C2B C1B 2.8(18) . . . . ? C4B N2B C2B C3B -122.0(18) . . . . ? C4B N2B C8B C7B 2(3) . . . . ? C4B C5B C6B C7B -1(3) . . . . ? C5B C6B C7B C8B 3(3) . . . . ? C6B C7B C8B N2B -3(3) . . . . ? C8B N2B C2B C1B -179.6(16) . . . . ? C8B N2B C2B C3B 56(2) . . . . ? C8B N2B C4B N1B 178.8(15) . . . . ? C8B N2B C4B C5B 0(3) . . . . ? C9B O1B C00I O2B -9(3) . . . . ? C9B O1B C00I N1B 173.2(14) . . . . ? C9B C10B C11B C12B 175.6(18) . . . . ? C9B C10B C15B C14B -175.2(18) . . . . ? C10B C11B C12B C13B -1(3) . . . . ? C11B C10B C15B C14B 1(3) . . . . ? C11B C12B C13B C14B 3(3) . . . . ? C12B C13B C14B C15B -3(3) . . . . ? C13B C14B C15B C10B 1(3) . . . . ? C15B C10B C11B C12B -1(3) . . . . ? C1R C2R C3R C4R -179(5) . . . . ? C1S C2S C3S C4S -178(4) . . . . ? C5R C6R C7R C2R 0.0 . . . . ? C6R C5R C4R C3R 0.0 . . . . ? C6R C7R C2R C1R 179(5) . . . . ? C6R C7R C2R C3R 0.0 . . . . ? C7R C2R C3R C4R 0.0 . . . . ? C2R C3R C4R C5R 0.0 . . . . ? C4R C5R C6R C7R 0.0 . . . . ? C5S C6S C7S C2S 0.0 . . . . ? C6S C5S C4S C3S 0.0 . . . . ? C6S C7S C2S C1S 178(4) . . . . ? C6S C7S C2S C3S 0.0 . . . . ? C7S C2S C3S C4S 0.0 . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C4S C5S C6S C7S 0.0 . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.52(8) 2 0.48(8)