#------------------------------------------------------------------------------ #$Date: 2021-07-17 08:39:27 +0300 (Sat, 17 Jul 2021) $ #$Revision: 267614 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243238.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_7243238 loop_ _publ_author_name 'Jacobs, Frederick J. F.' 'Venter, Gertruida J. S.' 'Fourie, Eleanor' 'Kroon, Robin E.' 'Brink, Alice' _publ_section_title ; Substitution reactivity and structural variability induced by tryptamine on the biomimetic rhenium tricarbonyl complex ; _journal_issue 39 _journal_name_full 'RSC Advances' _journal_page_first 24443 _journal_page_last 24455 _journal_paper_doi 10.1039/D1RA03750A _journal_volume 11 _journal_year 2021 _chemical_formula_moiety 'C42 H34 N4 O8 Re2, 2(C3 H6 O)' _chemical_formula_sum 'C48 H46 N4 O10 Re2' _chemical_formula_weight 1211.31 _chemical_name_common fac-[Re(CO)3(5Me-Sal-Trypt)]2 _chemical_name_systematic fac-bis{2-[(2-Indol-3-yl-ethyl)liminomethyl)]-5-methylphenolato}-hexacarbonyl-di-rhenium(I) _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-05-18T21:24:20-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2021-01-20 deposited with the CCDC. 2021-07-02 downloaded from the CCDC. ; _cell_angle_alpha 78.981(5) _cell_angle_beta 89.505(5) _cell_angle_gamma 75.427(5) _cell_formula_units_Z 1 _cell_length_a 7.9279(12) _cell_length_b 9.0455(13) _cell_length_c 17.152(3) _cell_measurement_reflns_used 9909 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.15 _cell_measurement_theta_min 4.00 _cell_volume 1167.5(3) _computing_cell_refinement 'SAINT-Plus (Bruker, 2016)' _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_data_reduction 'SAINT-Plus (Bruker, 2016)' _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker X8 ApexII 4K Kappa CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 23942 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28 _diffrn_reflns_theta_min 4.592 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.241 _exptl_absorpt_correction_T_max 0.589 _exptl_absorpt_correction_T_min 0.057 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2007)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.723 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 592 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Deuterated Acetone' _exptl_crystal_size_max 0.529 _exptl_crystal_size_mid 0.279 _exptl_crystal_size_min 0.101 _refine_diff_density_max 0.442 _refine_diff_density_min -0.539 _refine_diff_density_rms 0.09 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.02 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 307 _refine_ls_number_reflns 5614 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0253 _refine_ls_R_factor_gt 0.0204 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+0.4585P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0397 _reflns_number_gt 5103 _reflns_number_total 5614 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL file DDJOB.res = = DIRDIF output for SHELX shelx.res created by SHELXL-2018/3 at 21:17:47 on 18-May-2020 CELL 0.71073 7.9279 9.0455 17.1523 78.981 89.505 75.427 ZERR 1.00 0.0012 0.0013 0.0025 0.005 0.005 0.005 LATT 1 SFAC C H N O RE UNIT 48 46 4 10 2 MERG 2 OMIT -4.00 56.00 OMIT -1 1 0 OMIT 0 -1 2 OMIT 1 1 2 OMIT 1 0 2 OMIT 1 0 1 OMIT 0 0 2 OMIT 1 1 1 OMIT -1 -1 1 OMIT 0 -1 1 OMIT -1 0 1 OMIT 1 1 0 OMIT -1 0 2 OMIT 1 0 0 OMIT 0 1 0 OMIT 0 1 2 OMIT 0 0 1 OMIT -1 -1 2 OMIT -1 1 1 OMIT 0 1 3 OMIT -1 1 2 OMIT 0 0 3 OMIT 1 1 3 OMIT 0 2 1 OMIT 1 2 1 OMIT 0 2 0 OMIT 0 2 2 OMIT 1 2 0 EQIV $1 +X,-1+Y,+Z DFIX 1.02 N2 H2 HTAB C03 O2_$1 HTAB C11 O3_$1 FMAP 2 PLAN 20 SIZE 0.101 0.279 0.529 ACTA BOND $H CONF LIST 4 L.S. 4 TEMP -173.20 WGHT 0.011800 0.458500 FVAR 0.14375 0.49465 RE1 5 0.642031 0.944622 0.582156 11.00000 0.02446 0.01709 = 0.02825 -0.00366 -0.00076 -0.00491 O1 4 1.033199 0.799014 0.610553 11.00000 0.02747 0.05020 = 0.10214 -0.02692 -0.01444 0.00210 O2 4 0.608884 0.928629 0.761051 11.00000 0.10003 0.05550 = 0.03189 -0.00909 0.00274 -0.01616 O3 4 0.722434 1.260175 0.576813 11.00000 0.06235 0.02635 = 0.08479 -0.00502 -0.02005 -0.01862 O4 4 0.632474 0.966256 0.455222 11.00000 0.02282 0.01721 = 0.02878 -0.00361 0.00245 -0.00186 N1 3 0.588422 0.722206 0.574715 11.00000 0.02324 0.01890 = 0.03003 0.00026 0.00017 -0.00569 N2 3 0.364104 0.274916 0.827296 11.00000 0.05714 0.04016 = 0.05254 0.00344 0.00773 -0.02294 C1 1 0.885748 0.853409 0.600592 11.00000 0.03681 0.02341 = 0.04390 -0.01105 -0.00355 -0.00690 C2 1 0.621522 0.931483 0.693428 11.00000 0.04846 0.02412 = 0.03982 -0.00375 -0.00153 -0.00694 C3 1 0.689850 1.142779 0.578198 11.00000 0.03227 0.02511 = 0.03938 -0.00454 -0.00916 -0.00460 C11 1 0.653708 0.642995 0.521965 11.00000 0.03020 0.01633 = 0.03566 -0.00202 -0.00158 -0.00617 AFIX 43 H11 2 0.637487 0.540907 0.528188 11.00000 -1.20000 AFIX 0 C12 1 0.749393 0.693392 0.454063 11.00000 0.02344 0.02101 = 0.02916 -0.00386 0.00142 -0.00611 C13 1 0.847845 0.581252 0.413764 11.00000 0.03041 0.02222 = 0.04340 -0.00807 -0.00140 -0.00361 AFIX 43 H13 2 0.857146 0.474072 0.434148 11.00000 -1.20000 AFIX 0 C14 1 0.931056 0.623145 0.345472 11.00000 0.02932 0.03553 = 0.03888 -0.01634 0.00499 -0.00219 AFIX 43 H14 2 0.997632 0.545110 0.319573 11.00000 -1.20000 AFIX 0 C15 1 0.917933 0.779127 0.314354 11.00000 0.02418 0.04060 = 0.03288 -0.00919 0.00288 -0.00797 C16 1 0.818601 0.891899 0.352657 11.00000 0.02639 0.02488 = 0.03413 -0.00226 0.00281 -0.00470 AFIX 43 H16 2 0.808296 0.998869 0.331277 11.00000 -1.20000 AFIX 0 C17 1 0.734234 0.850697 0.421642 11.00000 0.01978 0.02217 = 0.03012 -0.00679 0.00044 -0.00368 C18 1 1.010477 0.828716 0.240512 11.00000 0.04261 0.05491 = 0.04314 -0.01209 0.01378 -0.00866 AFIX 137 H18A 2 1.072846 0.736440 0.220354 11.00000 -1.50000 H18B 2 1.093856 0.885070 0.253362 11.00000 -1.50000 H18C 2 0.924845 0.896849 0.199853 11.00000 -1.50000 AFIX 0 C19 1 0.478010 0.650705 0.632875 11.00000 0.02845 0.03118 = 0.03526 -0.00286 0.00449 -0.01281 AFIX 23 H19A 2 0.426241 0.581288 0.607987 11.00000 -1.20000 H19B 2 0.381237 0.734026 0.646150 11.00000 -1.20000 AFIX 0 C20 1 0.578195 0.557485 0.709133 11.00000 0.03342 0.03483 = 0.04069 0.00732 0.00007 -0.01244 AFIX 23 H20A 2 0.683052 0.481934 0.695871 11.00000 -1.20000 H20B 2 0.617323 0.628755 0.737897 11.00000 -1.20000 AFIX 0 C21 1 0.467170 0.471577 0.761902 11.00000 0.03941 0.03432 = 0.03371 0.00200 0.00212 -0.01463 C22 1 0.491197 0.314963 0.778753 11.00000 0.04482 0.03879 = 0.04777 0.00489 0.00739 -0.01316 AFIX 43 H22 2 0.583103 0.242753 0.759687 11.00000 -1.20000 AFIX 0 C23 1 0.253590 0.407584 0.841780 11.00000 0.04728 0.05303 = 0.03151 0.00308 0.00361 -0.02290 C24 1 0.313269 0.535070 0.801166 11.00000 0.04295 0.04046 = 0.02946 0.00233 -0.00002 -0.01397 C25 1 0.218573 0.686181 0.806016 11.00000 0.06966 0.04735 = 0.04435 -0.00578 0.01228 -0.01031 AFIX 43 H25 2 0.256083 0.774176 0.779964 11.00000 -1.20000 AFIX 0 C26 1 0.070297 0.704636 0.849216 11.00000 0.07922 0.06818 = 0.06845 -0.01147 0.02563 0.00602 AFIX 43 H26 2 0.004184 0.806689 0.852054 11.00000 -1.20000 AFIX 0 C27 1 0.014960 0.576610 0.888954 11.00000 0.06410 0.10884 = 0.05971 -0.01077 0.03092 -0.01393 AFIX 43 H27 2 -0.087756 0.593588 0.918460 11.00000 -1.20000 AFIX 0 C28 1 0.104890 0.427221 0.886504 11.00000 0.06233 0.08236 = 0.04645 -0.00114 0.01517 -0.03292 AFIX 43 H28 2 0.067440 0.340411 0.914180 11.00000 -1.20000 AFIX 0 C02 1 0.346465 -0.131492 0.968115 11.00000 0.08469 0.09197 = 0.05028 0.01213 -0.01031 -0.04669 C03 1 0.512774 -0.237295 0.951874 11.00000 0.10981 0.13495 = 0.08760 -0.00350 -0.01797 -0.00974 AFIX 137 H03A 2 0.592285 -0.264689 0.998796 11.00000 -1.50000 H03B 2 0.566028 -0.185100 0.906527 11.00000 -1.50000 H03C 2 0.490080 -0.332122 0.939552 11.00000 -1.50000 AFIX 0 O01 4 0.298215 -0.003813 0.929718 11.00000 0.12364 0.07549 = 0.09912 0.02584 0.00626 -0.04234 PART 1 C01A 1 0.237996 -0.178286 1.039500 21.00000 0.09856 0.34442 = 0.07301 0.06460 0.01212 -0.07799 AFIX 137 H01A 2 0.226305 -0.103475 1.074927 21.00000 -1.50000 H01B 2 0.296832 -0.282650 1.068618 21.00000 -1.50000 H01C 2 0.122014 -0.178427 1.020258 21.00000 -1.50000 PART 2 AFIX 0 C01B 1 0.247596 -0.210272 1.023849 -21.00000 0.13459 0.12008 = 0.06346 0.03930 -0.00609 -0.07578 AFIX 137 H01D 2 0.144687 -0.134694 1.037119 -21.00000 -1.50000 H01E 2 0.319879 -0.261907 1.072225 -21.00000 -1.50000 H01F 2 0.210449 -0.288220 1.000409 -21.00000 -1.50000 AFIX 0 PART 0 H2 2 0.357421 0.171073 0.845325 11.00000 0.07659 HKLF 4 REM file DDJOB.res = = DIRDIF output for SHELX REM wR2 = 0.0397, GooF = S = 1.020, Restrained GooF = 1.022 for all data REM R1 = 0.0204 for 5103 Fo > 4sig(Fo) and 0.0253 for all 5614 data REM 307 parameters refined using 1 restraints END WGHT 0.0118 0.4585 REM Highest difference peak 0.442, deepest hole -0.539, 1-sigma level 0.090 Q1 1 0.4154 0.5157 0.7918 11.00000 0.05 0.44 Q2 1 0.7009 0.9533 0.6298 11.00000 0.05 0.44 Q3 1 0.7088 0.6765 0.4899 11.00000 0.05 0.44 Q4 1 0.8771 0.7021 0.3175 11.00000 0.05 0.41 Q5 1 0.8274 0.6567 0.4534 11.00000 0.05 0.40 Q6 1 0.8967 0.8360 0.3400 11.00000 0.05 0.40 Q7 1 0.7821 1.0488 0.4299 11.00000 0.05 0.39 Q8 1 0.9735 0.8015 0.2861 11.00000 0.05 0.39 Q9 1 0.6719 0.8725 0.6437 11.00000 0.05 0.39 Q10 1 0.9485 0.5979 0.3924 11.00000 0.05 0.37 Q11 1 0.8416 0.6194 0.3642 11.00000 0.05 0.37 Q12 1 0.7968 0.9821 0.6578 11.00000 0.05 0.37 Q13 1 0.5793 0.9557 0.6496 11.00000 0.05 0.36 Q14 1 0.6945 0.9728 0.4964 11.00000 0.05 0.36 Q15 1 0.2473 0.0238 1.0014 11.00000 0.05 0.36 Q16 1 0.6057 0.9996 0.5287 11.00000 0.05 0.35 Q17 1 0.8194 0.8603 0.3971 11.00000 0.05 0.35 Q18 1 0.7514 0.8676 0.3830 11.00000 0.05 0.35 Q19 1 0.5892 0.9610 0.5034 11.00000 0.05 0.34 Q20 1 0.7266 0.7625 0.4336 11.00000 0.05 0.34 ; _cod_data_source_file d1ra03750a2.cif _cod_data_source_block new _cod_original_cell_volume 1167.5(4) _cod_database_code 7243238 _iucr_refine_reflections_details ; -1 0 0 0.07 0.07 -1 0 0 -0.03 0.04 -1 0 0 -0.11 0.05 -1 0 0 0.01 0.08 -1 0 0 0.02 0.03 1 0 0 -0.01 0.06 1 0 0 -0.07 0.05 1 0 0 -0.09 0.05 1 0 0 -0.01 0.06 -2 0 0 11.87 0.71 -2 0 0 12.18 0.76 -2 0 0 12.24 0.75 -2 0 0 12.34 0.62 -2 0 0 12.13 0.70 2 0 0 10.77 0.70 2 0 0 9.85 0.72 2 0 0 11.25 0.77 2 0 0 11.83 0.70 -3 0 0 419.46 15.40 -3 0 0 496.62 15.65 -3 0 0 459.16 15.55 -3 0 0 445.71 15.61 -3 0 0 452.06 15.58 3 0 0 452.14 15.59 3 0 0 468.04 15.63 3 0 0 437.15 15.61 3 0 0 461.20 15.57 -4 0 0 189.08 6.95 -4 0 0 183.65 6.58 -4 0 0 172.51 6.64 -4 0 0 177.21 6.61 4 0 0 185.35 6.64 4 0 0 171.14 6.64 4 0 0 171.87 6.57 4 0 0 178.58 6.66 -5 0 0 6.70 0.89 -5 0 0 6.60 0.95 5 0 0 5.72 0.86 5 0 0 6.37 0.90 5 0 0 7.19 0.90 5 0 0 7.09 1.00 -6 0 0 35.33 2.14 -6 0 0 33.72 2.18 6 0 0 39.33 2.20 6 0 0 35.32 2.15 6 0 0 37.09 2.23 6 0 0 38.05 2.31 -7 0 0 89.88 4.23 -7 0 0 90.51 4.31 7 0 0 88.73 4.34 7 0 0 89.15 4.24 7 0 0 88.15 4.19 -8 0 0 28.50 2.28 8 0 0 31.20 2.39 8 0 0 30.12 2.23 8 0 0 27.09 2.26 -9 0 0 -0.17 0.80 9 0 0 -0.06 0.78 9 0 0 -1.04 0.69 9 0 0 0.64 0.99 10 0 0 20.04 2.61 10 0 0 16.18 2.17 10 0 0 17.12 2.19 10 -1 0 16.27 2.32 9 -1 0 5.95 1.40 9 -1 0 5.28 1.41 9 -1 0 3.61 1.13 -9 1 0 6.17 2.31 8 -1 0 4.35 1.24 8 -1 0 6.41 1.39 8 -1 0 6.84 1.35 -8 1 0 8.75 1.44 7 -1 0 104.13 4.92 7 -1 0 102.38 4.84 7 -1 0 103.28 4.73 -7 1 0 103.98 4.82 6 -1 0 72.72 3.54 6 -1 0 82.05 3.79 6 -1 0 81.28 3.75 6 -1 0 80.77 3.62 -6 1 0 62.98 3.44 -6 1 0 75.80 3.63 5 -1 0 1.42 0.53 5 -1 0 0.48 0.46 5 -1 0 0.44 0.37 5 -1 0 0.97 0.57 5 -1 0 1.34 0.61 -5 1 0 0.79 0.49 -5 1 0 0.19 0.37 4 -1 0 201.70 7.56 4 -1 0 197.48 7.46 4 -1 0 196.91 7.37 4 -1 0 205.27 7.46 4 -1 0 202.74 7.43 -4 1 0 201.44 7.48 -4 1 0 208.17 8.14 3 -1 0 581.95 19.82 3 -1 0 580.91 19.98 3 -1 0 580.80 19.64 3 -1 0 574.65 19.87 3 -1 0 574.85 19.85 3 -1 0 586.22 19.90 -3 1 0 593.47 19.79 -3 1 0 581.98 19.86 -3 1 0 582.61 19.90 2 -1 0 240.31 8.41 2 -1 0 235.35 8.50 2 -1 0 243.18 8.41 2 -1 0 235.24 8.36 2 -1 0 248.68 8.41 -2 1 0 249.67 8.35 -2 1 0 236.08 8.41 -2 1 0 243.02 8.39 1 -1 0 -0.29 0.10 1 -1 0 -0.21 0.13 1 -1 0 -0.20 0.14 1 -1 0 -0.40 0.13 1 -1 0 -0.26 0.16 -1 1 0 -0.20 0.12 -1 1 0 -0.42 0.08 -1 1 0 -0.49 0.13 0 -1 0 -0.14 0.05 0 -1 0 -0.06 0.04 0 -1 0 -0.13 0.02 0 -1 0 -0.09 0.05 0 -1 0 -0.10 0.04 0 -1 0 -0.13 0.05 0 1 0 -0.11 0.03 0 1 0 -0.09 0.06 0 1 0 -0.07 0.06 0 1 0 -0.10 0.04 0 1 0 -0.12 0.04 -1 -1 0 0.00 0.09 -1 -1 0 -0.10 0.07 -1 -1 0 -0.10 0.07 -1 -1 0 -0.01 0.08 -1 -1 0 -0.10 0.07 1 1 0 -0.02 0.08 1 1 0 -0.11 0.06 1 1 0 -0.17 0.07 1 1 0 -0.14 0.07 -2 -1 0 -0.32 0.23 -2 -1 0 -0.35 0.26 -2 -1 0 0.34 0.26 -2 -1 0 0.11 0.24 2 1 0 0.01 0.30 2 1 0 -0.03 0.21 2 1 0 0.21 0.28 2 1 0 0.15 0.21 2 1 0 0.16 0.25 -3 -1 0 119.87 4.52 -3 -1 0 113.22 4.52 -3 -1 0 119.44 4.49 -3 -1 0 125.99 4.58 3 1 0 119.72 4.55 3 1 0 125.05 4.55 3 1 0 123.92 4.41 3 1 0 117.19 4.48 3 1 0 123.93 4.56 -4 -1 0 221.84 8.32 -4 -1 0 230.41 8.35 -4 -1 0 224.23 8.28 -4 -1 0 243.08 8.30 4 1 0 217.26 8.25 4 1 0 229.94 8.14 4 1 0 234.61 8.37 4 1 0 233.98 8.32 4 1 0 228.42 8.35 -5 -1 0 107.53 4.41 -5 -1 0 100.92 4.32 -5 -1 0 108.42 4.09 -5 -1 0 106.90 4.45 5 1 0 103.86 4.36 5 1 0 111.79 4.44 5 1 0 113.41 4.51 5 1 0 102.94 4.17 -6 -1 0 10.90 1.32 -6 -1 0 11.74 1.02 -6 -1 0 11.02 1.23 6 1 0 11.68 1.25 6 1 0 12.04 1.40 6 1 0 11.19 1.23 6 1 0 10.76 1.08 6 1 0 13.90 1.42 -7 -1 0 43.54 2.63 -7 -1 0 45.49 2.78 7 1 0 45.15 2.78 7 1 0 48.65 2.71 7 1 0 45.70 2.65 7 1 0 50.70 2.68 7 1 0 45.42 2.36 -8 -1 0 54.71 3.21 8 1 0 55.09 3.08 8 1 0 51.40 2.98 8 1 0 53.88 3.11 8 1 0 52.25 3.32 -9 -1 0 -0.09 0.85 9 1 0 0.93 1.15 9 1 0 1.84 0.99 9 1 0 0.71 0.89 -10 -1 0 3.38 1.34 10 1 0 4.45 1.53 9 -2 0 17.42 2.08 9 -2 0 15.81 2.24 9 -2 0 14.78 2.14 8 -2 0 0.06 0.85 8 -2 0 -0.50 0.69 8 -2 0 0.57 0.79 -8 2 0 -1.40 0.64 7 -2 0 41.67 2.87 7 -2 0 43.33 2.71 7 -2 0 41.34 2.57 -7 2 0 40.71 2.69 6 -2 0 111.06 5.00 6 -2 0 104.91 4.68 6 -2 0 104.59 4.67 6 -2 0 108.61 4.81 -6 2 0 106.23 4.80 -6 2 0 107.55 4.79 5 -2 0 24.29 1.78 5 -2 0 21.76 1.54 5 -2 0 19.83 1.48 5 -2 0 23.21 1.12 5 -2 0 22.37 1.65 5 -2 0 24.12 1.61 -5 2 0 27.32 1.73 -5 2 0 22.59 1.65 4 -2 0 99.68 4.13 4 -2 0 102.04 4.12 4 -2 0 108.81 4.22 4 -2 0 101.02 4.17 4 -2 0 98.89 4.36 -4 2 0 98.41 4.19 -4 2 0 103.09 4.24 3 -2 0 221.20 7.68 3 -2 0 206.23 7.64 3 -2 0 205.97 7.63 3 -2 0 213.11 7.88 3 -2 0 206.28 7.58 -3 2 0 214.97 7.72 -3 2 0 214.42 7.61 -3 2 0 209.21 7.73 -3 2 0 211.27 7.51 2 -2 0 208.93 7.65 2 -2 0 224.60 7.72 2 -2 0 211.08 7.87 2 -2 0 218.27 7.69 2 -2 0 218.05 7.62 -2 2 0 206.61 7.76 -2 2 0 224.45 7.65 -2 2 0 215.65 7.50 -2 2 0 227.14 7.58 -2 2 0 221.16 7.53 -2 2 0 212.63 7.74 1 -2 0 14.38 0.92 1 -2 0 14.79 0.78 1 -2 0 15.47 0.68 1 -2 0 16.29 0.93 1 -2 0 14.74 0.97 1 -2 0 14.78 0.66 1 -2 0 14.55 0.84 -1 2 0 15.75 0.98 -1 2 0 16.23 0.83 -1 2 0 14.81 0.75 -1 2 0 16.44 0.88 0 -2 0 69.60 2.46 0 -2 0 66.85 2.54 0 -2 0 67.53 2.52 0 -2 0 68.04 2.67 0 2 0 65.20 2.43 0 2 0 62.57 2.55 0 2 0 68.73 2.52 -1 -2 0 305.27 9.61 -1 -2 0 282.62 9.62 -1 -2 0 294.81 9.64 -1 -2 0 266.59 9.60 1 2 0 255.78 9.60 1 2 0 277.36 9.61 -2 -2 0 39.92 1.73 -2 -2 0 39.14 1.71 -2 -2 0 40.81 1.77 -2 -2 0 40.05 1.70 -2 -2 0 40.65 1.70 2 2 0 39.11 1.68 2 2 0 39.77 1.73 2 2 0 40.59 1.72 2 2 0 39.71 1.73 -3 -2 0 55.49 2.30 -3 -2 0 54.84 2.35 -3 -2 0 56.11 2.40 -3 -2 0 55.61 2.39 -3 -2 0 53.54 2.32 3 2 0 53.87 2.39 3 2 0 55.86 2.41 3 2 0 54.04 2.25 3 2 0 53.55 2.31 3 2 0 57.01 2.37 -4 -2 0 247.30 9.16 -4 -2 0 246.57 9.08 -4 -2 0 249.88 9.11 -4 -2 0 272.21 9.23 4 2 0 248.42 9.16 4 2 0 267.73 9.20 4 2 0 246.69 9.07 4 2 0 253.70 8.95 4 2 0 249.07 9.11 -5 -2 0 132.55 5.38 -5 -2 0 132.79 5.32 -5 -2 0 143.14 5.36 5 2 0 133.96 5.10 5 2 0 134.22 5.35 5 2 0 132.76 5.39 5 2 0 132.82 5.31 -6 -2 0 -0.07 0.53 -6 -2 0 -0.11 0.42 -6 -2 0 0.25 0.35 6 2 0 1.08 0.65 6 2 0 0.04 0.41 6 2 0 0.51 0.38 6 2 0 1.21 0.57 -7 -2 0 36.17 2.34 -7 -2 0 39.51 2.06 -7 -2 0 34.37 2.35 7 2 0 37.98 2.46 7 2 0 36.54 2.01 7 2 0 35.41 2.33 7 2 0 38.85 2.23 -8 -2 0 61.33 3.39 8 2 0 52.42 3.31 8 2 0 55.48 3.01 8 2 0 54.71 2.77 8 2 0 56.06 3.20 -9 -2 0 8.52 1.61 9 2 0 5.72 1.47 9 2 0 6.23 1.25 9 2 0 6.87 1.44 -10 -2 0 0.21 1.02 10 2 0 2.29 1.25 9 -3 0 22.10 2.49 9 -3 0 23.22 2.73 9 -3 0 20.47 2.59 8 -3 0 0.71 0.94 8 -3 0 -0.17 0.91 8 -3 0 1.36 0.90 7 -3 0 26.31 2.13 7 -3 0 25.15 2.08 7 -3 0 29.63 2.54 -7 3 0 27.13 2.24 6 -3 0 78.72 3.91 6 -3 0 85.95 4.32 6 -3 0 75.16 3.75 -6 3 0 80.52 3.72 -6 3 0 78.99 3.98 5 -3 0 51.41 2.68 5 -3 0 50.32 2.69 5 -3 0 47.64 2.58 5 -3 0 50.26 2.45 5 -3 0 49.39 2.60 5 -3 0 48.25 2.94 -5 3 0 50.90 2.52 -5 3 0 50.26 2.77 -5 3 0 54.54 2.59 -5 3 0 49.64 2.82 4 -3 0 4.96 0.75 4 -3 0 6.59 0.89 4 -3 0 6.94 0.91 4 -3 0 5.44 0.85 4 -3 0 3.33 0.82 -4 3 0 4.64 0.67 -4 3 0 6.02 0.95 -4 3 0 6.12 0.78 -4 3 0 5.86 0.96 3 -3 0 142.02 5.88 3 -3 0 148.50 5.61 3 -3 0 146.54 5.53 3 -3 0 150.07 5.63 3 -3 0 143.37 5.59 -3 3 0 153.38 5.78 2 -3 0 204.82 7.61 2 -3 0 216.20 7.66 2 -3 0 214.63 7.70 2 -3 0 209.33 7.89 2 -3 0 208.85 7.52 -2 3 0 216.39 7.90 -2 3 0 213.23 7.44 -2 3 0 213.66 7.54 -2 3 0 212.26 7.67 1 -3 0 49.10 2.14 1 -3 0 47.74 2.02 1 -3 0 48.42 2.19 1 -3 0 49.99 2.31 1 -3 0 47.70 2.16 -1 3 0 50.15 1.94 -1 3 0 51.40 2.01 -1 3 0 50.12 2.04 -1 3 0 48.07 2.16 -1 3 0 51.93 2.30 0 -3 0 94.00 3.64 0 -3 0 94.76 3.68 0 -3 0 90.47 3.69 0 -3 0 99.17 3.60 0 -3 0 97.03 3.90 0 3 0 102.26 3.69 0 3 0 99.96 3.60 0 3 0 101.80 3.55 0 3 0 99.92 3.78 0 3 0 95.85 3.51 -1 -3 0 889.92 30.19 -1 -3 0 929.03 30.25 -1 -3 0 888.54 30.55 -1 -3 0 878.87 30.25 -1 -3 0 884.38 30.25 1 3 0 923.94 30.15 1 3 0 896.84 30.27 1 3 0 899.16 30.21 1 3 0 894.20 30.54 1 3 0 907.63 30.29 -2 -3 0 100.20 3.66 -2 -3 0 91.20 3.55 -2 -3 0 95.31 3.62 -2 -3 0 95.20 3.59 2 3 0 94.23 3.62 2 3 0 85.75 3.56 2 3 0 96.16 3.61 -3 -3 0 0.72 0.36 -3 -3 0 0.50 0.31 -3 -3 0 0.79 0.39 -3 -3 0 0.57 0.35 -3 -3 0 -0.11 0.33 3 3 0 0.09 0.38 3 3 0 0.16 0.30 3 3 0 -0.29 0.32 3 3 0 0.85 0.38 -4 -3 0 150.29 5.67 -4 -3 0 142.98 5.68 -4 -3 0 147.04 5.57 -4 -3 0 147.67 5.71 -4 -3 0 147.00 5.62 4 3 0 148.16 5.61 4 3 0 143.47 5.67 4 3 0 154.83 5.68 -5 -3 0 150.67 5.86 -5 -3 0 147.65 5.80 -5 -3 0 150.79 5.92 5 3 0 157.03 5.92 5 3 0 147.90 5.91 5 3 0 138.49 5.75 -6 -3 0 26.55 1.83 -6 -3 0 25.30 1.79 -6 -3 0 24.17 1.78 6 3 0 25.12 1.84 6 3 0 27.95 1.80 -7 -3 0 32.42 2.23 -7 -3 0 31.99 2.26 7 3 0 36.11 2.37 7 3 0 32.84 2.21 -8 -3 0 58.38 2.97 -8 -3 0 57.26 3.36 -8 -3 0 65.92 3.56 8 3 0 58.07 3.50 8 3 0 58.39 3.36 8 3 0 60.22 3.04 -9 -3 0 31.96 2.94 9 3 0 36.16 2.39 9 3 0 35.88 2.88 9 3 0 31.51 3.34 -10 -3 0 -0.44 0.83 10 3 0 -0.97 1.07 8 -4 0 8.06 1.85 8 -4 0 8.76 1.58 8 -4 0 11.00 1.80 7 -4 0 0.84 0.86 7 -4 0 0.41 1.02 7 -4 0 1.75 0.81 6 -4 0 70.13 3.69 6 -4 0 68.62 4.05 6 -4 0 66.91 3.49 -6 4 0 71.46 3.85 5 -4 0 78.33 3.79 5 -4 0 80.18 4.19 5 -4 0 77.01 3.73 5 -4 0 80.73 3.69 -5 4 0 88.96 4.10 -5 4 0 71.80 3.82 4 -4 0 15.45 1.42 4 -4 0 10.90 1.24 4 -4 0 12.64 1.29 4 -4 0 11.32 1.17 4 -4 0 12.86 1.52 -4 4 0 11.19 1.28 -4 4 0 13.68 1.52 3 -4 0 87.33 3.59 3 -4 0 82.62 3.69 3 -4 0 84.59 3.67 3 -4 0 87.77 4.07 3 -4 0 92.06 3.72 -3 4 0 83.73 3.66 2 -4 0 316.29 11.90 2 -4 0 337.74 11.72 2 -4 0 343.38 11.68 2 -4 0 322.61 11.62 2 -4 0 306.48 11.45 -2 4 0 345.17 11.47 -2 4 0 339.23 11.56 -2 4 0 309.91 11.72 1 -4 0 76.29 3.22 1 -4 0 73.57 3.13 1 -4 0 70.08 2.98 1 -4 0 74.69 3.17 -1 4 0 77.30 3.08 -1 4 0 76.53 3.30 -1 4 0 74.95 2.96 -1 4 0 75.17 2.83 -1 4 0 72.10 2.85 0 -4 0 13.58 0.90 0 -4 0 12.48 1.11 0 -4 0 13.05 0.96 0 -4 0 13.43 1.00 0 -4 0 13.77 1.03 0 4 0 14.40 0.81 0 4 0 13.73 0.89 0 4 0 14.38 0.98 0 4 0 11.68 1.00 0 4 0 13.40 0.77 -1 -4 0 364.63 12.64 -1 -4 0 370.30 13.13 -1 -4 0 359.09 12.72 -1 -4 0 378.29 12.74 -1 -4 0 361.44 12.75 1 4 0 369.87 12.56 1 4 0 365.55 12.77 1 4 0 363.83 12.65 1 4 0 372.53 12.82 1 4 0 364.81 12.70 1 4 0 365.96 13.09 -2 -4 0 423.37 14.81 -2 -4 0 442.85 14.91 -2 -4 0 424.91 14.88 -2 -4 0 413.10 14.86 2 4 0 442.67 14.93 2 4 0 436.24 14.76 2 4 0 424.85 14.83 2 4 0 431.76 14.89 2 4 0 431.76 15.29 -3 -4 0 10.48 0.89 -3 -4 0 7.44 0.82 -3 -4 0 10.80 0.87 -3 -4 0 9.34 0.93 -3 -4 0 9.50 0.97 3 4 0 6.14 0.74 3 4 0 10.29 0.98 3 4 0 10.38 0.96 -4 -4 0 78.39 3.32 -4 -4 0 71.14 3.18 -4 -4 0 69.19 3.19 -4 -4 0 76.88 3.34 -4 -4 0 74.54 3.21 4 4 0 73.37 3.17 4 4 0 74.58 3.27 -5 -4 0 187.73 7.31 -5 -4 0 199.82 7.29 -5 -4 0 192.73 7.20 -5 -4 0 189.41 7.26 5 4 0 185.19 7.29 5 4 0 180.93 7.15 -6 -4 0 117.23 5.01 -6 -4 0 112.95 5.04 -6 -4 0 114.92 5.01 6 4 0 115.59 4.93 6 4 0 125.87 5.18 -7 -4 0 2.78 0.88 -7 -4 0 2.89 0.86 7 4 0 1.15 0.74 7 4 0 3.25 1.07 -8 -4 0 34.70 2.63 -8 -4 0 38.77 2.60 8 4 0 34.65 2.60 8 4 0 37.06 2.49 -9 -4 0 44.25 3.13 9 4 0 38.14 3.01 -10 -4 0 1.41 1.21 10 4 0 2.22 1.37 8 -5 0 15.91 2.03 8 -5 0 18.19 2.33 7 -5 0 -0.71 0.98 7 -5 0 0.92 0.86 7 -5 0 -0.08 0.80 6 -5 0 34.03 2.36 6 -5 0 34.94 2.50 6 -5 0 36.96 2.92 5 -5 0 79.70 4.36 5 -5 0 76.99 3.74 5 -5 0 77.53 3.85 4 -5 0 19.14 1.70 4 -5 0 17.61 1.99 4 -5 0 13.11 1.42 4 -5 0 14.52 1.53 4 -5 0 15.63 1.48 -4 5 0 18.04 1.40 3 -5 0 46.97 2.89 3 -5 0 51.82 2.58 3 -5 0 46.55 2.37 3 -5 0 47.42 2.55 3 -5 0 51.61 2.54 -3 5 0 43.55 2.63 -3 5 0 48.27 2.30 2 -5 0 177.36 6.70 2 -5 0 166.07 6.72 2 -5 0 177.69 6.75 2 -5 0 168.83 6.52 -2 5 0 176.68 6.32 -2 5 0 175.16 6.67 1 -5 0 256.24 9.18 1 -5 0 239.16 9.40 1 -5 0 243.25 8.95 1 -5 0 255.01 9.09 1 -5 0 237.95 9.14 -1 5 0 241.92 8.63 -1 5 0 259.32 8.93 0 -5 0 9.57 1.03 0 -5 0 8.16 0.92 0 -5 0 9.86 1.06 0 -5 0 6.80 1.01 0 -5 0 9.02 0.87 0 5 0 11.28 1.18 0 5 0 10.00 0.70 0 5 0 9.96 0.95 0 5 0 7.72 0.79 -1 -5 0 40.51 2.03 -1 -5 0 42.25 2.02 -1 -5 0 41.01 2.02 -1 -5 0 36.87 2.30 -1 -5 0 42.90 1.94 1 5 0 40.37 1.90 1 5 0 39.69 2.10 1 5 0 39.63 1.79 1 5 0 41.49 2.08 -2 -5 0 389.94 12.62 -2 -5 0 346.60 12.53 -2 -5 0 362.84 12.47 -2 -5 0 342.73 12.51 2 5 0 354.61 12.35 2 5 0 338.10 12.44 -3 -5 0 118.30 4.65 -3 -5 0 116.36 4.60 -3 -5 0 111.87 4.55 -3 -5 0 113.01 4.52 3 5 0 111.47 4.53 -4 -5 0 0.20 0.43 -4 -5 0 0.56 0.51 -4 -5 0 0.27 0.39 -4 -5 0 0.30 0.41 -4 -5 0 0.07 0.41 4 5 0 0.55 0.54 4 5 0 0.17 0.36 -5 -5 0 118.89 4.82 -5 -5 0 108.93 4.77 -5 -5 0 114.88 4.77 -5 -5 0 110.00 4.81 5 5 0 114.91 4.71 5 5 0 113.88 4.83 -6 -5 0 102.55 4.57 -6 -5 0 103.71 4.68 -6 -5 0 102.25 4.58 -6 -5 0 101.14 4.49 6 5 0 99.14 4.60 6 5 0 104.22 4.51 -7 -5 0 2.81 0.83 -7 -5 0 4.45 1.03 7 5 0 3.60 0.94 7 5 0 3.73 1.03 -8 -5 0 23.54 2.35 -8 -5 0 27.46 2.45 8 5 0 21.45 2.28 -9 -5 0 32.77 2.75 9 5 0 33.47 3.10 -10 -5 0 6.26 1.64 10 5 0 8.01 1.78 7 -6 0 3.05 1.19 7 -6 0 4.75 1.27 6 -6 0 11.51 1.61 6 -6 0 12.87 1.81 5 -6 0 81.91 4.31 5 -6 0 91.83 4.22 4 -6 0 105.09 4.71 4 -6 0 103.11 4.47 -4 6 0 90.54 4.79 3 -6 0 -0.25 0.52 3 -6 0 -0.24 0.41 3 -6 0 -0.12 0.47 3 -6 0 -0.11 0.47 -3 6 0 0.61 0.38 -3 6 0 -0.67 0.48 2 -6 0 80.95 3.60 2 -6 0 78.09 3.82 2 -6 0 84.21 3.76 2 -6 0 78.05 3.78 -2 6 0 80.43 3.20 -2 6 0 84.52 3.60 1 -6 0 161.24 6.33 1 -6 0 152.39 6.59 1 -6 0 150.79 6.27 1 -6 0 162.32 6.27 1 -6 0 155.98 6.16 -1 6 0 157.55 5.66 -1 6 0 155.72 5.93 0 -6 0 46.14 2.37 0 -6 0 39.44 2.55 0 -6 0 40.03 2.23 0 -6 0 41.81 2.15 0 -6 0 40.86 2.24 0 6 0 42.48 2.01 0 6 0 40.74 1.82 -1 -6 0 32.07 2.23 -1 -6 0 33.20 1.76 -1 -6 0 34.39 1.85 -1 -6 0 28.58 1.80 -1 -6 0 33.24 1.89 1 6 0 30.02 1.53 1 6 0 29.93 1.65 -2 -6 0 184.68 7.04 -2 -6 0 185.66 6.95 -2 -6 0 187.76 7.07 -2 -6 0 182.55 7.02 2 6 0 189.84 7.05 2 6 0 181.38 6.91 2 6 0 187.35 6.77 -3 -6 0 99.62 4.28 -3 -6 0 102.88 4.31 -3 -6 0 102.32 4.35 -3 -6 0 104.35 4.27 3 6 0 101.32 4.23 3 6 0 104.53 4.12 -4 -6 0 0.57 0.52 -4 -6 0 -0.31 0.39 -4 -6 0 -0.14 0.41 -4 -6 0 0.24 0.43 4 6 0 -0.12 0.23 4 6 0 -0.10 0.51 -5 -6 0 61.19 3.09 -5 -6 0 60.51 3.09 -5 -6 0 60.73 3.13 -5 -6 0 59.58 3.04 5 6 0 64.34 3.14 5 6 0 58.19 2.90 -6 -6 0 75.25 3.83 -6 -6 0 75.19 3.82 -6 -6 0 77.84 3.93 6 6 0 84.43 3.80 6 6 0 90.10 4.06 -7 -6 0 10.65 1.48 -7 -6 0 8.67 1.45 7 6 0 11.67 1.57 -8 -6 0 10.38 1.63 -8 -6 0 9.78 1.55 8 6 0 10.40 1.64 -9 -6 0 20.28 2.43 9 6 0 18.01 2.34 -10 -6 0 19.42 2.60 10 6 0 15.83 2.32 6 -7 0 -0.01 0.86 6 -7 0 0.28 0.75 5 -7 0 31.75 2.34 5 -7 0 29.76 2.45 4 -7 0 57.54 3.20 4 -7 0 59.56 3.44 3 -7 0 14.97 1.79 3 -7 0 14.23 1.52 2 -7 0 58.94 3.28 2 -7 0 59.79 3.24 2 -7 0 55.37 3.51 2 -7 0 58.77 3.06 -2 7 0 60.51 2.85 1 -7 0 111.25 4.93 1 -7 0 107.64 4.88 1 -7 0 110.17 4.82 1 -7 0 108.95 5.31 1 -7 0 108.90 4.93 -1 7 0 113.66 4.47 0 -7 0 45.98 2.46 0 -7 0 42.43 2.48 0 -7 0 47.95 2.99 0 -7 0 48.14 2.58 0 7 0 40.76 2.16 0 7 0 46.83 2.00 -1 -7 0 0.24 0.50 -1 -7 0 0.16 0.56 -1 -7 0 0.17 0.49 -1 -7 0 -0.72 0.36 -1 -7 0 -0.25 0.62 1 7 0 -0.51 0.29 1 7 0 -0.14 0.40 -2 -7 0 78.84 3.57 -2 -7 0 77.72 3.64 -2 -7 0 81.36 3.73 -2 -7 0 82.28 3.66 2 7 0 83.12 3.53 2 7 0 81.11 3.34 -3 -7 0 108.83 4.60 -3 -7 0 117.68 4.82 -3 -7 0 113.07 4.71 -3 -7 0 111.26 4.70 3 7 0 89.02 4.84 3 7 0 113.23 4.60 3 7 0 115.89 4.45 -4 -7 0 21.24 1.63 -4 -7 0 22.56 1.69 -4 -7 0 20.58 1.70 -4 -7 0 20.51 1.62 4 7 0 19.39 1.41 4 7 0 21.50 1.64 -5 -7 0 15.90 1.59 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6.32 -4 -4 4 152.37 6.33 -4 -4 4 166.05 6.29 3 4 -4 80.92 3.51 3 4 -4 86.62 3.67 3 4 -4 77.85 3.56 -3 -4 4 78.46 3.50 -3 -4 4 85.67 3.65 -3 -4 4 82.37 3.64 2 4 -4 3.06 0.72 2 4 -4 4.33 0.75 2 4 -4 2.35 0.54 -2 -4 4 3.37 0.67 -2 -4 4 4.82 0.80 -2 -4 4 2.69 0.62 -2 -4 4 2.50 0.66 1 4 -4 93.32 3.94 1 4 -4 95.01 3.99 1 4 -4 95.22 4.14 1 4 -4 89.36 3.78 -1 -4 4 89.50 3.97 -1 -4 4 92.63 4.04 -1 -4 4 95.08 3.88 -1 -4 4 95.83 4.02 0 4 -4 134.77 5.28 0 4 -4 126.67 5.05 0 4 -4 131.57 5.14 0 -4 4 130.54 5.19 0 -4 4 128.55 4.82 0 -4 4 132.80 4.91 0 -4 4 116.93 5.24 0 -4 4 131.86 5.28 0 -4 4 132.04 5.30 0 -4 4 125.60 5.22 -1 4 -4 43.05 2.51 1 -4 4 46.06 2.56 1 -4 4 45.29 2.41 1 -4 4 45.96 2.39 1 -4 4 49.52 2.62 -2 4 -4 49.51 2.88 2 -4 4 56.77 2.94 2 -4 4 55.25 2.82 2 -4 4 50.61 2.61 2 -4 4 55.81 2.92 3 -4 4 161.41 6.72 3 -4 4 167.93 6.83 3 -4 4 170.77 6.62 -4 4 -4 45.16 2.92 4 -4 4 58.05 2.95 4 -4 4 58.29 3.14 4 -4 4 58.07 3.11 5 -4 4 0.11 0.72 5 -4 4 0.15 0.53 6 -4 4 42.07 2.89 6 -4 4 46.52 2.91 7 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5.15 1 3 -4 137.54 5.28 -1 -3 4 127.20 5.12 -1 -3 4 131.40 5.17 -1 -3 4 134.75 5.08 -1 -3 4 129.43 5.19 0 3 -4 199.18 7.25 0 3 -4 191.86 7.34 0 3 -4 199.54 7.26 0 3 -4 199.59 7.40 0 -3 4 187.16 7.25 0 -3 4 192.04 7.07 0 -3 4 208.97 7.33 0 -3 4 200.26 7.40 0 -3 4 187.83 7.38 0 -3 4 198.36 7.02 0 -3 4 197.13 7.34 -1 3 -4 96.80 4.15 -1 3 -4 101.31 3.91 -1 3 -4 90.39 4.00 -1 3 -4 94.55 3.98 1 -3 4 87.18 4.00 1 -3 4 99.84 4.14 1 -3 4 98.35 3.94 1 -3 4 93.57 3.91 1 -3 4 100.27 4.17 -2 3 -4 8.40 0.91 -2 3 -4 6.64 0.98 2 -3 4 5.95 0.95 2 -3 4 6.83 1.00 2 -3 4 5.59 0.80 2 -3 4 5.14 0.84 -3 3 -4 96.54 4.41 3 -3 4 93.86 4.12 3 -3 4 102.88 4.36 3 -3 4 97.47 4.26 3 -3 4 101.72 4.40 -4 3 -4 65.60 3.40 4 -3 4 66.21 3.33 4 -3 4 66.77 3.18 4 -3 4 59.33 3.16 -5 3 -4 3.62 1.03 -5 3 -4 1.85 0.77 5 -3 4 1.44 0.76 5 -3 4 0.44 0.59 5 -3 4 1.29 0.67 -6 3 -4 32.34 2.53 6 -3 4 34.37 2.32 6 -3 4 33.28 2.43 -7 3 -4 51.49 3.42 7 -3 4 48.93 3.23 7 -3 4 47.84 3.12 8 -3 4 11.28 1.74 8 -3 4 10.54 1.88 10 2 -4 21.45 3.01 10 2 -4 21.41 2.48 10 2 -4 24.21 2.77 -10 -2 4 19.65 2.43 9 2 -4 11.35 1.75 9 2 -4 12.13 1.92 -9 -2 4 15.80 2.00 8 2 -4 9.98 1.46 8 2 -4 11.55 1.75 -8 -2 4 11.00 1.61 7 2 -4 61.07 3.30 7 2 -4 62.10 3.45 -7 -2 4 61.77 3.26 -7 -2 4 67.31 3.41 6 2 -4 99.14 4.31 6 2 -4 87.70 4.28 6 2 -4 93.47 4.23 -6 -2 4 103.59 4.41 -6 -2 4 96.19 4.26 5 2 -4 0.34 0.60 5 2 -4 1.60 0.59 5 2 -4 1.24 0.52 -5 -2 4 1.03 0.55 -5 -2 4 0.71 0.45 4 2 -4 30.76 1.76 4 2 -4 35.34 1.80 4 2 -4 29.77 1.76 4 2 -4 30.22 1.73 -4 -2 4 30.68 1.70 -4 -2 4 28.88 1.36 -4 -2 4 30.68 1.75 -4 -2 4 28.95 1.70 3 2 -4 51.26 2.31 3 2 -4 49.35 2.31 3 2 -4 45.67 2.20 3 2 -4 52.97 2.31 -3 -2 4 45.30 2.26 -3 -2 4 49.90 2.23 -3 -2 4 48.15 2.25 -3 -2 4 46.41 2.25 2 2 -4 61.10 2.57 2 2 -4 60.71 2.58 2 2 -4 53.14 2.52 2 2 -4 58.59 2.50 -2 -2 4 61.48 2.52 -2 -2 4 61.32 2.59 -2 -2 4 57.75 2.55 -2 -2 4 59.19 2.56 1 2 -4 9.92 0.93 1 2 -4 10.24 0.95 1 2 -4 8.81 0.83 1 2 -4 8.21 0.87 -1 -2 4 8.98 0.76 -1 -2 4 10.40 0.87 -1 -2 4 8.58 0.84 -1 -2 4 9.94 0.93 0 2 -4 168.84 6.11 0 2 -4 166.55 6.05 0 2 -4 159.15 6.16 0 2 -4 164.18 6.10 0 2 -4 170.20 6.21 0 -2 4 165.84 6.13 0 -2 4 153.84 6.13 0 -2 4 163.96 5.96 0 -2 4 164.46 6.11 0 -2 4 170.01 6.04 0 -2 4 164.16 6.02 0 -2 4 165.18 6.19 -1 2 -4 80.68 3.10 -1 2 -4 78.50 3.14 -1 2 -4 79.95 3.45 -1 2 -4 86.79 3.31 -1 2 -4 82.50 3.38 1 -2 4 78.86 3.22 1 -2 4 79.94 3.48 1 -2 4 79.71 3.39 1 -2 4 81.39 3.30 1 -2 4 81.45 3.48 -2 2 -4 0.03 0.27 -2 2 -4 0.10 0.37 -2 2 -4 0.61 0.40 -2 2 -4 0.80 0.51 2 -2 4 0.17 0.42 2 -2 4 0.14 0.30 2 -2 4 -0.40 0.33 2 -2 4 0.37 0.41 -3 2 -4 43.59 2.15 -3 2 -4 45.04 2.41 -3 2 -4 46.59 2.42 3 -2 4 43.42 2.32 3 -2 4 40.76 2.22 3 -2 4 44.59 2.34 3 -2 4 44.84 2.22 -4 2 -4 119.67 5.26 -4 2 -4 126.24 5.32 4 -2 4 124.59 5.22 4 -2 4 124.74 5.10 4 -2 4 132.30 5.31 -5 2 -4 32.18 2.23 -5 2 -4 33.73 2.25 5 -2 4 31.94 2.13 5 -2 4 29.89 2.11 5 -2 4 31.72 2.17 5 -2 4 35.49 2.09 -6 2 -4 2.81 1.00 -6 2 -4 2.73 0.91 6 -2 4 3.87 1.03 6 -2 4 2.49 0.74 -7 2 -4 41.81 2.94 7 -2 4 43.09 2.79 7 -2 4 40.90 2.91 -8 2 -4 32.24 3.02 8 -2 4 33.47 3.10 8 -2 4 31.48 2.50 9 -2 4 1.20 1.05 9 -2 4 3.12 1.39 10 1 -4 11.16 1.88 10 1 -4 12.88 2.08 10 1 -4 15.15 2.17 9 1 -4 27.30 2.61 9 1 -4 25.15 2.68 -9 -1 4 29.05 2.74 8 1 -4 2.40 1.02 8 1 -4 3.98 1.08 -8 -1 4 4.47 1.13 7 1 -4 32.23 2.23 7 1 -4 27.00 1.97 -7 -1 4 25.41 1.91 -7 -1 4 26.59 1.97 6 1 -4 64.09 3.11 6 1 -4 63.93 3.22 6 1 -4 62.77 3.11 -6 -1 4 67.03 3.18 -6 -1 4 60.95 3.06 5 1 -4 16.56 1.30 5 1 -4 18.21 1.40 5 1 -4 18.52 1.36 -5 -1 4 16.68 1.31 -5 -1 4 20.50 1.35 4 1 -4 41.64 2.08 4 1 -4 39.31 2.10 4 1 -4 46.18 2.16 4 1 -4 41.32 2.08 -4 -1 4 42.53 2.04 -4 -1 4 40.77 2.08 -4 -1 4 43.80 2.08 3 1 -4 118.82 4.64 3 1 -4 122.67 4.70 3 1 -4 122.56 4.72 3 1 -4 122.99 4.65 -3 -1 4 121.52 4.24 -3 -1 4 121.47 4.68 -3 -1 4 131.79 4.73 -3 -1 4 121.32 4.64 -3 -1 4 121.65 4.63 2 1 -4 256.44 8.70 2 1 -4 243.20 8.69 2 1 -4 239.81 8.64 2 1 -4 222.95 8.66 -2 -1 4 240.00 8.65 -2 -1 4 253.64 8.71 -2 -1 4 257.69 8.66 -2 -1 4 259.35 8.72 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-2 -6 -20 11.21 1.58 -2 -6 -20 15.08 1.75 -2 -6 -20 18.97 3.19 -3 -6 -20 0.52 0.87 -4 -6 -20 8.36 1.62 1 -7 -20 9.41 1.13 1 -7 -20 15.20 3.15 0 -7 -20 -2.07 1.40 0 -7 -20 0.10 0.57 -1 -7 -20 16.30 1.71 -1 -7 -20 19.01 3.29 -2 -7 -20 19.23 1.97 -2 -7 -20 11.27 2.89 -2 -7 -20 15.45 1.83 -3 -7 -20 2.38 1.84 -3 -7 -20 1.35 0.96 2 2 -21 10.99 2.17 2 2 -21 11.34 2.10 1 2 -21 0.55 1.27 1 2 -21 3.22 1.34 0 2 -21 1.90 1.45 0 2 -21 2.42 1.37 -1 2 -21 13.19 2.83 3 1 -21 4.90 1.52 3 1 -21 6.97 1.77 2 1 -21 19.20 2.53 2 1 -21 21.41 2.54 1 1 -21 4.12 1.30 1 1 -21 1.86 1.34 0 1 -21 0.44 1.13 0 1 -21 1.45 1.17 -1 1 -21 11.49 2.06 -1 1 -21 13.28 2.78 -1 1 -21 18.75 2.46 -2 1 -21 19.73 3.01 -2 1 -21 19.16 2.63 -2 1 -21 19.04 2.56 4 0 -21 3.02 1.40 4 0 -21 4.31 1.39 3 0 -21 1.05 1.11 3 0 -21 1.85 1.21 2 0 -21 15.68 2.15 2 0 -21 15.71 2.32 1 0 -21 15.30 2.12 1 0 -21 21.63 2.50 0 0 -21 0.05 0.98 0 0 -21 3.17 1.30 0 0 -21 0.70 1.55 -1 0 -21 7.47 1.75 -1 0 -21 10.48 2.42 -1 0 -21 3.79 1.31 -2 0 -21 14.55 2.77 -2 0 -21 14.90 2.22 -2 0 -21 12.42 2.06 -3 0 -21 4.94 1.82 -3 0 -21 6.47 1.71 -3 0 -21 3.17 1.66 4 -1 -21 6.09 1.50 4 -1 -21 6.06 1.54 3 -1 -21 1.35 1.17 3 -1 -21 -0.49 0.91 2 -1 -21 7.70 1.66 2 -1 -21 10.24 1.72 1 -1 -21 16.37 2.15 1 -1 -21 17.40 3.14 1 -1 -21 19.45 2.26 0 -1 -21 3.20 1.29 0 -1 -21 0.24 1.37 0 -1 -21 1.94 1.07 -1 -1 -21 3.99 1.33 -1 -1 -21 3.09 1.69 -1 -1 -21 4.90 1.31 -2 -1 -21 13.69 2.64 -2 -1 -21 14.06 2.18 -2 -1 -21 11.82 1.93 -3 -1 -21 9.86 2.32 -3 -1 -21 5.00 1.57 -3 -1 -21 11.30 2.04 4 -2 -21 14.41 2.02 4 -2 -21 13.38 2.03 3 -2 -21 -0.76 0.76 3 -2 -21 -0.13 1.03 2 -2 -21 5.91 2.38 2 -2 -21 3.97 1.25 2 -2 -21 5.55 1.41 1 -2 -21 22.24 2.35 1 -2 -21 26.30 2.57 1 -2 -21 24.58 3.42 0 -2 -21 9.89 2.41 0 -2 -21 10.92 1.75 0 -2 -21 12.02 1.79 -1 -2 -21 0.72 0.86 -1 -2 -21 1.32 1.35 -1 -2 -21 1.35 1.03 -2 -2 -21 15.91 2.99 -2 -2 -21 15.24 2.15 -2 -2 -21 20.42 2.45 -3 -2 -21 19.05 2.48 -3 -2 -21 16.89 2.34 -3 -2 -21 17.73 2.91 -4 -2 -21 1.21 1.39 -4 -2 -21 2.72 1.63 -4 -2 -21 0.46 1.18 3 -3 -21 5.73 1.34 3 -3 -21 4.91 1.28 2 -3 -21 -0.46 1.55 2 -3 -21 -0.29 0.79 2 -3 -21 1.29 0.96 1 -3 -21 14.48 1.78 1 -3 -21 12.45 1.74 1 -3 -21 10.98 2.57 0 -3 -21 16.48 1.95 0 -3 -21 20.62 3.28 0 -3 -21 18.06 2.09 -1 -3 -21 0.32 0.87 -1 -3 -21 0.27 0.87 -1 -3 -21 -0.30 1.18 -2 -3 -21 3.42 1.23 -2 -3 -21 10.30 2.49 -2 -3 -21 5.91 1.52 -3 -3 -21 16.69 2.32 -3 -3 -21 24.93 3.68 -3 -3 -21 18.67 2.39 -4 -3 -21 12.76 2.72 -4 -3 -21 4.63 1.55 -4 -3 -21 8.61 1.94 3 -4 -21 9.40 1.53 3 -4 -21 10.98 1.53 2 -4 -21 1.72 0.82 2 -4 -21 -2.00 1.20 2 -4 -21 0.79 0.82 1 -4 -21 10.13 2.56 1 -4 -21 9.34 1.42 1 -4 -21 8.15 1.39 0 -4 -21 21.44 3.27 0 -4 -21 23.62 2.20 0 -4 -21 23.39 2.23 -1 -4 -21 10.36 1.57 -1 -4 -21 5.09 1.23 -1 -4 -21 4.34 1.92 -2 -4 -21 1.46 1.56 -2 -4 -21 1.06 0.97 -2 -4 -21 -0.83 0.84 -3 -4 -21 9.23 1.70 -3 -4 -21 6.45 1.59 -3 -4 -21 9.87 2.44 -4 -4 -21 17.48 2.37 2 -5 -21 5.29 2.34 2 -5 -21 4.39 1.07 1 -5 -21 1.05 1.72 1 -5 -21 1.63 0.86 1 -5 -21 1.15 0.81 0 -5 -21 13.92 1.69 0 -5 -21 16.81 1.77 0 -5 -21 17.35 3.14 -1 -5 -21 9.82 1.50 -1 -5 -21 13.45 2.80 -1 -5 -21 11.20 1.54 -2 -5 -21 0.16 0.89 -2 -5 -21 0.64 1.47 -2 -5 -21 0.28 0.81 -3 -5 -21 9.70 1.65 -3 -5 -21 9.54 2.40 -3 -5 -21 8.07 1.61 1 -6 -21 0.89 0.74 1 -6 -21 0.23 1.70 0 -6 -21 16.31 3.08 0 -6 -21 17.18 1.75 -1 -6 -21 15.86 3.01 -1 -6 -21 19.07 1.87 -1 -6 -21 16.08 1.81 -2 -6 -21 1.66 0.96 -2 -6 -21 2.19 0.93 -2 -6 -21 4.48 2.09 -3 -6 -21 5.46 1.34 -3 -6 -21 5.30 1.40 1 1 -22 0.14 1.11 2 0 -22 13.38 2.09 2 0 -22 14.48 2.31 1 0 -22 3.71 1.30 1 0 -22 2.70 1.33 0 0 -22 0.79 1.74 0 0 -22 2.59 1.30 0 0 -22 2.27 1.29 -1 0 -22 15.15 2.34 -1 0 -22 11.99 2.68 -1 0 -22 13.59 2.13 2 -1 -22 15.23 2.13 2 -1 -22 13.24 2.10 1 -1 -22 13.44 2.83 1 -1 -22 12.16 1.89 1 -1 -22 14.33 2.08 0 -1 -22 -0.65 1.54 0 -1 -22 -0.86 0.99 0 -1 -22 0.11 0.92 -1 -1 -22 8.59 1.69 -1 -1 -22 11.72 1.97 -1 -1 -22 9.25 2.47 -2 -1 -22 12.48 2.12 -2 -1 -22 8.47 2.36 -2 -1 -22 10.67 1.89 2 -2 -22 8.54 1.61 2 -2 -22 10.87 1.88 1 -2 -22 12.86 2.78 1 -2 -22 12.12 1.88 1 -2 -22 18.27 2.22 0 -2 -22 -0.52 1.47 0 -2 -22 0.25 0.92 0 -2 -22 -0.17 1.05 -1 -2 -22 6.42 2.16 -1 -2 -22 4.90 1.50 -1 -2 -22 6.03 1.48 -2 -2 -22 16.30 2.26 -2 -2 -22 16.73 3.02 -2 -2 -22 16.31 2.22 2 -3 -22 7.90 2.68 2 -3 -22 6.91 1.48 2 -3 -22 8.00 1.51 1 -3 -22 11.18 1.74 1 -3 -22 16.70 2.04 1 -3 -22 11.69 2.68 0 -3 -22 5.30 1.40 0 -3 -22 2.75 1.11 0 -3 -22 2.34 1.72 -1 -3 -22 2.20 1.05 -1 -3 -22 1.45 1.61 -1 -3 -22 1.32 1.08 -2 -3 -22 15.16 2.14 -2 -3 -22 17.39 3.18 -2 -3 -22 17.45 2.20 -3 -3 -22 13.13 2.19 -3 -3 -22 15.80 2.24 1 -4 -22 16.13 1.91 1 -4 -22 19.94 2.08 1 -4 -22 17.09 3.22 0 -4 -22 18.95 3.40 0 -4 -22 13.87 1.83 0 -4 -22 13.25 1.82 -1 -4 -22 -0.50 1.48 -1 -4 -22 -0.10 0.88 -1 -4 -22 1.60 0.97 -2 -4 -22 9.42 2.64 -2 -4 -22 10.24 1.77 -2 -4 -22 8.25 1.65 0 -5 -22 19.61 2.12 0 -5 -22 20.59 2.01 0 -5 -22 14.65 3.18 -1 -5 -22 4.44 2.14 -1 -5 -22 3.85 1.13 -1 -5 -22 1.02 0.94 -2 -5 -22 3.54 1.17 -2 -5 -22 6.29 2.67 -2 -5 -22 2.86 1.17 0 0 0 0.00 0.00 ; _publcif_funding_html ; ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Re1 0.64203(2) 0.94462(2) 0.58216(2) 0.02343(4) Uani d 1 . . Re O1 1.0332(3) 0.7990(3) 0.61055(16) 0.0604(7) Uani d 1 . . O O2 0.6089(3) 0.9286(3) 0.76105(13) 0.0631(7) Uani d 1 . . O O3 0.7224(3) 1.2602(2) 0.57681(15) 0.0571(6) Uani d 1 . . O O4 0.6325(2) 0.96626(17) 0.45522(10) 0.0237(4) Uani d 1 . . O N1 0.5884(3) 0.7222(2) 0.57471(12) 0.0247(4) Uani d 1 . . N N2 0.3641(4) 0.2749(3) 0.82730(16) 0.0498(7) Uani d 1 . . N C1 0.8857(4) 0.8534(3) 0.60059(17) 0.0342(6) Uani d 1 . . C C2 0.6215(4) 0.9315(3) 0.69343(18) 0.0382(7) Uani d 1 . . C C3 0.6899(3) 1.1428(3) 0.57820(16) 0.0329(6) Uani d 1 . . C C11 0.6537(3) 0.6430(3) 0.52196(15) 0.0278(6) Uani d 1 . . C H11 0.637487 0.540907 0.528188 0.033 Uiso calc 1 . . H C12 0.7494(3) 0.6934(3) 0.45406(15) 0.0246(5) Uani d 1 . . C C13 0.8478(3) 0.5813(3) 0.41376(16) 0.0323(6) Uani d 1 . . C H13 0.857146 0.474072 0.434148 0.039 Uiso calc 1 . . H C14 0.9311(3) 0.6231(3) 0.34547(16) 0.0345(6) Uani d 1 . . C H14 0.997632 0.54511 0.319573 0.041 Uiso calc 1 . . H C15 0.9179(3) 0.7791(3) 0.31435(16) 0.0323(6) Uani d 1 . . C C16 0.8186(3) 0.8919(3) 0.35266(15) 0.0293(6) Uani d 1 . . C H16 0.808296 0.998869 0.331277 0.035 Uiso calc 1 . . H C17 0.7342(3) 0.8507(3) 0.42164(15) 0.0241(5) Uani d 1 . . C C18 1.0105(4) 0.8287(4) 0.24051(18) 0.0473(8) Uani d 1 . . C H18A 1.072846 0.73644 0.220354 0.071 Uiso calc 1 . . H H18B 1.093856 0.88507 0.253362 0.071 Uiso calc 1 . . H H18C 0.924845 0.896849 0.199853 0.071 Uiso calc 1 . . H C19 0.4780(3) 0.6507(3) 0.63287(16) 0.0312(6) Uani d 1 . . C H19A 0.426241 0.581288 0.607987 0.037 Uiso calc 1 . . H H19B 0.381237 0.734026 0.64615 0.037 Uiso calc 1 . . H C20 0.5782(4) 0.5575(3) 0.70913(17) 0.0376(6) Uani d 1 . . C H20A 0.683052 0.481934 0.695871 0.045 Uiso calc 1 . . H H20B 0.617323 0.628755 0.737897 0.045 Uiso calc 1 . . H C21 0.4672(4) 0.4716(3) 0.76190(16) 0.0360(6) Uani d 1 . . C C22 0.4912(4) 0.3150(4) 0.77875(18) 0.0452(7) Uani d 1 . . C H22 0.583103 0.242753 0.759687 0.054 Uiso calc 1 . . H C23 0.2536(4) 0.4076(4) 0.84178(17) 0.0437(7) Uani d 1 . . C C24 0.3133(4) 0.5351(3) 0.80117(16) 0.0383(7) Uani d 1 . . C C25 0.2186(5) 0.6862(4) 0.80602(19) 0.0551(9) Uani d 1 . . C H25 0.256083 0.774176 0.779964 0.066 Uiso calc 1 . . H C26 0.0703(5) 0.7046(5) 0.8492(2) 0.0769(12) Uani d 1 . . C H26 0.004184 0.806689 0.852054 0.092 Uiso calc 1 . . H C27 0.0150(5) 0.5766(6) 0.8890(2) 0.0800(13) Uani d 1 . . C H27 -0.087756 0.593588 0.91846 0.096 Uiso calc 1 . . H C28 0.1049(5) 0.4272(5) 0.8865(2) 0.0627(10) Uani d 1 . . C H28 0.06744 0.340411 0.91418 0.075 Uiso calc 1 . . H C02 0.3465(6) -0.1315(6) 0.9681(2) 0.0747(12) Uani d 1 . . C C03 0.5128(7) -0.2373(7) 0.9519(3) 0.1171(19) Uani d 1 . . C H03A 0.592285 -0.264689 0.998796 0.176 Uiso calc 1 . . H H03B 0.566028 -0.1851 0.906527 0.176 Uiso calc 1 . . H H03C 0.49008 -0.332122 0.939552 0.176 Uiso calc 1 . . H O01 0.2982(5) -0.0038(4) 0.9297(2) 0.1022(11) Uani d 1 . . O C01A 0.238(5) -0.178(7) 1.040(3) 0.183(17) Uani d 0.49(7) A 1 C H01A 0.226305 -0.103475 1.074927 0.274 Uiso calc 0.49(7) A 1 H H01B 0.296832 -0.28265 1.068618 0.274 Uiso calc 0.49(7) A 1 H H01C 0.122014 -0.178427 1.020258 0.274 Uiso calc 0.49(7) A 1 H C01B 0.248(5) -0.210(3) 1.0238(19) 0.106(8) Uani d 0.51(7) A 2 C H01D 0.144687 -0.134694 1.037119 0.159 Uiso calc 0.51(7) A 2 H H01E 0.319879 -0.261907 1.072225 0.159 Uiso calc 0.51(7) A 2 H H01F 0.210449 -0.28822 1.000409 0.159 Uiso calc 0.51(7) A 2 H H2 0.357(5) 0.171(2) 0.845(2) 0.077(12) Uiso d 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Re1 0.02446(6) 0.01709(5) 0.02825(6) -0.00491(4) -0.00076(4) -0.00366(4) O1 0.0275(12) 0.0502(14) 0.102(2) 0.0021(10) -0.0144(12) -0.0269(13) O2 0.100(2) 0.0555(15) 0.0319(13) -0.0162(14) 0.0027(13) -0.0091(11) O3 0.0623(15) 0.0263(11) 0.0848(18) -0.0186(10) -0.0201(13) -0.0050(11) O4 0.0228(9) 0.0172(8) 0.0288(9) -0.0019(7) 0.0024(7) -0.0036(7) N1 0.0232(11) 0.0189(10) 0.0300(12) -0.0057(8) 0.0002(9) 0.0003(8) N2 0.0571(17) 0.0402(16) 0.0525(17) -0.0229(14) 0.0077(14) 0.0034(13) C1 0.0368(16) 0.0234(13) 0.0439(17) -0.0069(12) -0.0036(13) -0.0111(12) C2 0.0485(18) 0.0241(14) 0.0398(18) -0.0069(13) -0.0015(14) -0.0037(12) C3 0.0323(14) 0.0251(14) 0.0394(16) -0.0046(11) -0.0092(12) -0.0045(11) C11 0.0302(14) 0.0163(12) 0.0357(15) -0.0062(10) -0.0016(11) -0.0020(10) C12 0.0234(12) 0.0210(12) 0.0292(14) -0.0061(10) 0.0014(10) -0.0039(10) C13 0.0304(14) 0.0222(13) 0.0434(17) -0.0036(11) -0.0014(12) -0.0081(12) C14 0.0293(14) 0.0355(15) 0.0389(16) -0.0022(12) 0.0050(12) -0.0163(13) C15 0.0242(13) 0.0406(16) 0.0329(15) -0.0080(12) 0.0029(11) -0.0092(12) C16 0.0264(13) 0.0249(13) 0.0341(15) -0.0047(11) 0.0028(11) -0.0023(11) C17 0.0198(12) 0.0222(12) 0.0301(14) -0.0037(10) 0.0004(10) -0.0068(10) C18 0.0426(18) 0.055(2) 0.0431(18) -0.0087(15) 0.0138(15) -0.0121(15) C19 0.0285(14) 0.0312(14) 0.0353(15) -0.0128(11) 0.0045(12) -0.0029(11) C20 0.0334(15) 0.0348(15) 0.0407(17) -0.0124(12) 0.0001(13) 0.0073(12) C21 0.0394(16) 0.0343(15) 0.0337(16) -0.0146(13) 0.0021(13) 0.0020(12) C22 0.0448(18) 0.0388(17) 0.0478(19) -0.0132(14) 0.0074(15) 0.0049(14) C23 0.0473(18) 0.0530(19) 0.0315(16) -0.0229(16) 0.0036(14) 0.0031(14) C24 0.0429(17) 0.0405(16) 0.0295(15) -0.0140(14) 0.0000(13) 0.0023(12) C25 0.070(2) 0.047(2) 0.044(2) -0.0103(17) 0.0123(18) -0.0058(15) C26 0.079(3) 0.068(3) 0.068(3) 0.006(2) 0.026(2) -0.011(2) C27 0.064(3) 0.109(4) 0.060(3) -0.014(3) 0.031(2) -0.011(2) C28 0.062(2) 0.082(3) 0.046(2) -0.033(2) 0.0152(18) -0.0011(19) C02 0.085(3) 0.092(3) 0.050(2) -0.047(3) -0.010(2) 0.012(2) C03 0.110(4) 0.135(5) 0.088(4) -0.010(4) -0.018(3) -0.004(3) O01 0.124(3) 0.075(2) 0.099(2) -0.042(2) 0.006(2) 0.0258(18) C01A 0.099(16) 0.34(4) 0.073(16) -0.08(2) 0.012(12) 0.065(19) C01B 0.135(18) 0.120(15) 0.063(11) -0.076(12) -0.006(11) 0.039(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -1.0185 7.231 '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 C2 Re1 C1 88.63(13) . . ? C2 Re1 C3 87.27(12) . . ? C1 Re1 C3 87.74(11) . . ? C2 Re1 O4 173.29(10) . . ? C1 Re1 O4 97.97(9) . . ? C3 Re1 O4 94.20(9) . . ? C2 Re1 O4 99.19(10) . 2_676 ? C1 Re1 O4 171.25(9) . 2_676 ? C3 Re1 O4 96.51(9) . 2_676 ? O4 Re1 O4 74.15(7) . 2_676 ? C2 Re1 N1 98.02(10) . . ? C1 Re1 N1 92.70(9) . . ? C3 Re1 N1 174.70(10) . . ? O4 Re1 N1 80.51(7) . . ? O4 Re1 N1 82.37(7) 2_676 . ? C17 O4 Re1 119.47(14) . . ? C17 O4 Re1 119.06(14) . 2_676 ? Re1 O4 Re1 105.85(7) . 2_676 ? C11 N1 C19 115.9(2) . . ? C11 N1 Re1 122.75(17) . . ? C19 N1 Re1 121.36(15) . . ? C23 N2 C22 108.6(3) . . ? C23 N2 H2 128(2) . . ? C22 N2 H2 124(2) . . ? O1 C1 Re1 179.0(3) . . ? O2 C2 Re1 177.7(2) . . ? O3 C3 Re1 178.3(2) . . ? N1 C11 C12 126.7(2) . . ? N1 C11 H11 116.7 . . ? C12 C11 H11 116.7 . . ? C17 C12 C13 118.1(2) . . ? C17 C12 C11 122.7(2) . . ? C13 C12 C11 118.9(2) . . ? C14 C13 C12 121.5(2) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C13 C14 C15 120.1(2) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C16 119.2(2) . . ? C14 C15 C18 121.4(2) . . ? C16 C15 C18 119.4(2) . . ? C17 C16 C15 121.1(2) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? O4 C17 C16 118.8(2) . . ? O4 C17 C12 121.2(2) . . ? C16 C17 C12 120.0(2) . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N1 C19 C20 113.1(2) . . ? N1 C19 H19A 109 . . ? C20 C19 H19A 109 . . ? N1 C19 H19B 109 . . ? C20 C19 H19B 109 . . ? H19A C19 H19B 107.8 . . ? C21 C20 C19 111.2(2) . . ? C21 C20 H20A 109.4 . . ? C19 C20 H20A 109.4 . . ? C21 C20 H20B 109.4 . . ? C19 C20 H20B 109.4 . . ? H20A C20 H20B 108 . . ? C22 C21 C24 106.2(3) . . ? C22 C21 C20 125.5(3) . . ? C24 C21 C20 128.2(3) . . ? C21 C22 N2 110.6(3) . . ? C21 C22 H22 124.7 . . ? N2 C22 H22 124.7 . . ? N2 C23 C28 130.0(3) . . ? N2 C23 C24 107.7(3) . . ? C28 C23 C24 122.3(3) . . ? C25 C24 C23 118.6(3) . . ? C25 C24 C21 134.5(3) . . ? C23 C24 C21 106.9(3) . . ? C26 C25 C24 118.7(3) . . ? C26 C25 H25 120.6 . . ? C24 C25 H25 120.6 . . ? C25 C26 C27 121.4(4) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C28 C27 C26 121.7(3) . . ? C28 C27 H27 119.2 . . ? C26 C27 H27 119.2 . . ? C27 C28 C23 117.3(3) . . ? C27 C28 H28 121.3 . . ? C23 C28 H28 121.3 . . ? O01 C02 C01B 126.6(15) . . ? O01 C02 C03 120.8(4) . . ? C01B C02 C03 111.9(15) . . ? O01 C02 C01A 118(2) . . ? C03 C02 C01A 121.3(19) . . ? C02 C03 H03A 109.5 . . ? C02 C03 H03B 109.5 . . ? H03A C03 H03B 109.5 . . ? C02 C03 H03C 109.5 . . ? H03A C03 H03C 109.5 . . ? H03B C03 H03C 109.5 . . ? C02 C01A H01A 109.5 . . ? C02 C01A H01B 109.5 . . ? H01A C01A H01B 109.5 . . ? C02 C01A H01C 109.5 . . ? H01A C01A H01C 109.5 . . ? H01B C01A H01C 109.5 . . ? C02 C01B H01D 109.5 . . ? C02 C01B H01E 109.5 . . ? H01D C01B H01E 109.5 . . ? C02 C01B H01F 109.5 . . ? H01D C01B H01F 109.5 . . ? H01E C01B H01F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Re1 C2 . 1.898(3) ? Re1 C1 . 1.903(3) ? Re1 C3 . 1.912(3) ? Re1 O4 . 2.1487(16) ? Re1 O4 2_676 2.1773(16) ? Re1 N1 . 2.1849(19) ? O1 C1 . 1.149(3) ? O2 C2 . 1.159(3) ? O3 C3 . 1.150(3) ? O4 C17 . 1.369(3) ? N1 C11 . 1.286(3) ? N1 C19 . 1.484(3) ? N2 C23 . 1.360(4) ? N2 C22 . 1.376(4) ? N2 H2 . 0.946(18) ? C11 C12 . 1.448(3) ? C11 H11 . 0.95 ? C12 C17 . 1.400(3) ? C12 C13 . 1.406(3) ? C13 C14 . 1.376(4) ? C13 H13 . 0.95 ? C14 C15 . 1.388(4) ? C14 H14 . 0.95 ? C15 C16 . 1.391(3) ? C15 C18 . 1.509(4) ? C16 C17 . 1.389(3) ? C16 H16 . 0.95 ? C18 H18A . 0.98 ? C18 H18B . 0.98 ? C18 H18C . 0.98 ? C19 C20 . 1.521(4) ? C19 H19A . 0.99 ? C19 H19B . 0.99 ? C20 C21 . 1.503(4) ? C20 H20A . 0.99 ? C20 H20B . 0.99 ? C21 C22 . 1.355(4) ? C21 C24 . 1.433(4) ? C22 H22 . 0.95 ? C23 C28 . 1.393(4) ? C23 C24 . 1.414(4) ? C24 C25 . 1.402(4) ? C25 C26 . 1.376(5) ? C25 H25 . 0.95 ? C26 C27 . 1.395(6) ? C26 H26 . 0.95 ? C27 C28 . 1.368(5) ? C27 H27 . 0.95 ? C28 H28 . 0.95 ? C02 O01 . 1.185(5) ? C02 C01B . 1.43(3) ? C02 C03 . 1.481(6) ? C02 C01A . 1.54(4) ? C03 H03A . 0.98 ? C03 H03B . 0.98 ? C03 H03C . 0.98 ? C01A H01A . 0.98 ? C01A H01B . 0.98 ? C01A H01C . 0.98 ? C01B H01D . 0.98 ? C01B H01E . 0.98 ? C01B H01F . 0.98 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C03 H03B O2 0.98 2.57 3.493(6) 158 1_545 yes C11 H11 O3 0.95 2.44 3.315(3) 153.6 1_545 yes 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 C19 N1 C11 C12 172.9(2) . . . . ? Re1 N1 C11 C12 -9.2(4) . . . . ? N1 C11 C12 C17 -22.3(4) . . . . ? N1 C11 C12 C13 164.4(2) . . . . ? C17 C12 C13 C14 1.6(4) . . . . ? C11 C12 C13 C14 175.2(2) . . . . ? C12 C13 C14 C15 -0.5(4) . . . . ? C13 C14 C15 C16 -0.6(4) . . . . ? C13 C14 C15 C18 178.8(3) . . . . ? C14 C15 C16 C17 0.6(4) . . . . ? C18 C15 C16 C17 -178.7(3) . . . . ? Re1 O4 C17 C16 -138.52(19) . . . . ? Re1 O4 C17 C16 89.2(2) 2_676 . . . ? Re1 O4 C17 C12 43.7(3) . . . . ? Re1 O4 C17 C12 -88.6(2) 2_676 . . . ? C15 C16 C17 O4 -177.4(2) . . . . ? C15 C16 C17 C12 0.4(4) . . . . ? C13 C12 C17 O4 176.3(2) . . . . ? C11 C12 C17 O4 2.9(4) . . . . ? C13 C12 C17 C16 -1.5(4) . . . . ? C11 C12 C17 C16 -174.9(2) . . . . ? C11 N1 C19 C20 94.3(3) . . . . ? Re1 N1 C19 C20 -83.7(2) . . . . ? N1 C19 C20 C21 -173.1(2) . . . . ? C19 C20 C21 C22 111.4(3) . . . . ? C19 C20 C21 C24 -65.5(4) . . . . ? C24 C21 C22 N2 -1.0(4) . . . . ? C20 C21 C22 N2 -178.5(3) . . . . ? C23 N2 C22 C21 0.7(4) . . . . ? C22 N2 C23 C28 179.2(3) . . . . ? C22 N2 C23 C24 -0.1(3) . . . . ? N2 C23 C24 C25 179.1(3) . . . . ? C28 C23 C24 C25 -0.3(5) . . . . ? N2 C23 C24 C21 -0.5(3) . . . . ? C28 C23 C24 C21 -179.9(3) . . . . ? C22 C21 C24 C25 -178.6(3) . . . . ? C20 C21 C24 C25 -1.2(6) . . . . ? C22 C21 C24 C23 0.9(3) . . . . ? C20 C21 C24 C23 178.3(3) . . . . ? C23 C24 C25 C26 -0.8(5) . . . . ? C21 C24 C25 C26 178.7(3) . . . . ? C24 C25 C26 C27 1.1(6) . . . . ? C25 C26 C27 C28 -0.3(7) . . . . ? C26 C27 C28 C23 -0.8(6) . . . . ? N2 C23 C28 C27 -178.2(4) . . . . ? C24 C23 C28 C27 1.0(5) . . . . ?