#------------------------------------------------------------------------------ #$Date: 2019-11-07 22:54:29 +0200 (Thu, 07 Nov 2019) $ #$Revision: 223889 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/05/7700515.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_7700515 loop_ _publ_author_name 'Wolf, Silke' 'Feldmann, Claus' _publ_section_title ; Ionic-liquid-based synthesis of tellurium-rhenium carbonyls with specific reaction control. ; _journal_issue 41 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 15521 _journal_page_last 15528 _journal_paper_doi 10.1039/c9dt01897b _journal_volume 48 _journal_year 2019 _chemical_formula_sum 'C26 H15 N2 O18 Re5 Te6' _chemical_formula_weight 2340.00 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2019-06-28 deposited with the CCDC. 2019-07-10 downloaded from the CCDC. ; _cell_angle_alpha 74.76(3) _cell_angle_beta 73.29(3) _cell_angle_gamma 64.64(3) _cell_formula_units_Z 2 _cell_length_a 11.521(2) _cell_length_b 11.930(2) _cell_length_c 19.255(4) _cell_measurement_reflns_used 28526 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 58.84 _cell_measurement_theta_min 3.83 _cell_volume 2260.5(10) _computing_cell_refinement ; X-Area Recipe 1.33.0.0 (STOE, 2015) PLATON (A.L.Spek, 2009) ; _computing_data_collection 'X-Area 1.31.127.0 (STOE, 2016)' _computing_data_reduction ; X-Area Integrate 1.71.0.0 (STOE, 2016) X-Area LANA 1.70.0.0 (STOE, 2017) PLATON (A.L.Spek, 2009) ; _computing_molecular_graphics 'Diamond 4' _computing_publication_material ; STOE & Cie GmbH, X-Area, software package for collecting single-crystal or multi-domain crystal data on STOE area-detector diffractometers, for image processing, for the correction and scaling of reflection intensities and for outlier rejection, version 1.77, Darmstadt 2016 MS Word (Microsoft) Diamond 4 ; _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 200(2) _diffrn_detector_area_resol_mean 'image plate' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type graphite _diffrn_measurement_method 'STOE IPDS II' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1066 _diffrn_reflns_av_unetI/netI 0.1582 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 42749 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.301 _diffrn_reflns_theta_min 1.914 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 17.199 _exptl_absorpt_correction_T_max 0.5061 _exptl_absorpt_correction_T_min 0.3032 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 3.438 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 2032 _exptl_crystal_size_max 0.165 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.015 _refine_diff_density_max 1.568 _refine_diff_density_min -2.304 _refine_diff_density_rms 0.289 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.731 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 515 _refine_ls_number_reflns 12235 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.731 _refine_ls_R_factor_all 0.1170 _refine_ls_R_factor_gt 0.0382 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0135P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.0678 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5755 _reflns_number_total 12235 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01897b2.cif _cod_data_source_block '[BMIm][(Te2)3CRe(CO)3)2Re((CO)4)3]' _cod_depositor_comments 'Adding full bibliography for 7700512--7700515.cif.' _cod_database_code 7700515 _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. ; _shelxl_version_number 2013-2 _shelx_res_file ; TITL p-1 in P-1 New: P-1 CELL 0.71073 11.5210 11.9300 19.2550 74.760 73.290 64.640 ZERR 2 0.0020 0.0020 0.0040 0.030 0.030 0.030 LATT 1 SFAC C H N O Re Te UNIT 52 30 4 36 10 12 L.S. 100 FMAP 2 TEMP -73.15 ACTA WGHT 0.013500 FVAR 0.04360 RE1 5 0.900754 0.292980 0.137202 11.00000 0.02627 0.02706 = 0.02476 -0.00708 -0.00081 -0.00938 RE2 5 0.469468 0.497191 0.331808 11.00000 0.02553 0.03207 = 0.02779 -0.01054 0.00022 -0.01124 RE3 5 0.879634 0.253898 0.387167 11.00000 0.03081 0.03978 = 0.02583 -0.00522 -0.00753 -0.01221 RE4 5 0.522710 0.211569 0.191636 11.00000 0.02976 0.02847 = 0.04016 -0.00824 -0.01036 -0.01153 RE5 5 0.647112 0.723523 0.129929 11.00000 0.03486 0.02514 = 0.03127 -0.00502 -0.00286 -0.01113 TE1 6 0.568466 0.246991 0.317114 11.00000 0.02930 0.03124 = 0.02846 -0.00467 -0.00230 -0.01431 TE2 6 0.840379 0.169822 0.277489 11.00000 0.02859 0.02737 = 0.02681 -0.00375 -0.00495 -0.01034 TE3 6 0.492993 0.580113 0.182133 11.00000 0.02753 0.02746 = 0.03056 -0.00673 -0.00546 -0.00909 TE4 6 0.650778 0.372107 0.111735 11.00000 0.02994 0.02935 = 0.02755 -0.00753 -0.00597 -0.01032 TE5 6 0.846261 0.512634 0.186833 11.00000 0.02830 0.02836 = 0.02657 -0.00676 -0.00108 -0.01292 TE6 6 0.712448 0.492456 0.332900 11.00000 0.02941 0.03310 = 0.02434 -0.00817 -0.00231 -0.01405 O1 4 0.970269 0.049303 0.081192 11.00000 0.06237 0.03165 = 0.05259 -0.02111 0.00687 -0.01815 O2 4 0.978889 0.400711 -0.023831 11.00000 0.05597 0.04674 = 0.04171 -0.01157 0.00705 -0.02191 O3 4 1.186017 0.196940 0.155593 11.00000 0.03029 0.06536 = 0.06281 -0.01424 -0.00953 -0.01450 O4 4 0.199710 0.496935 0.339741 11.00000 0.03936 0.06420 = 0.06514 -0.01675 -0.00695 -0.02566 O5 4 0.423363 0.420872 0.499288 11.00000 0.08609 0.07620 = 0.03056 -0.01643 0.00462 -0.04635 O6 4 0.336881 0.771732 0.353148 11.00000 0.05053 0.04781 = 0.06499 -0.03208 -0.00144 -0.00772 O7 4 1.076270 -0.013960 0.421460 11.00000 0.05923 0.06379 = 0.04290 0.00156 -0.01040 0.00183 O8 4 1.114592 0.323444 0.292437 11.00000 0.04461 0.07346 = 0.06462 -0.01973 0.00154 -0.03294 O9 4 0.900391 0.351081 0.513333 11.00000 0.09033 0.13828 = 0.05870 -0.05750 -0.02349 -0.04078 O10 4 0.661256 0.170028 0.497119 11.00000 0.05593 0.08715 = 0.03898 -0.00541 0.00487 -0.03992 O11 4 0.773792 -0.033623 0.198943 11.00000 0.04652 0.03392 = 0.07667 -0.01357 -0.01765 -0.01114 O12 4 0.521540 0.150877 0.046271 11.00000 0.09974 0.08268 = 0.09570 -0.03691 -0.07004 -0.00073 O13 4 0.265814 0.447950 0.173131 11.00000 0.02631 0.04761 = 0.06077 -0.00287 -0.01430 -0.00976 O14 4 0.352623 0.064805 0.286632 11.00000 0.04589 0.03582 = 0.11993 0.02404 -0.01981 -0.02638 O15 4 0.726414 0.628915 -0.020676 11.00000 0.06942 0.06213 = 0.01671 -0.00341 -0.00640 -0.02002 O16 4 0.821788 0.874704 0.055436 11.00000 0.07231 0.06073 = 0.07146 -0.01525 0.00894 -0.03823 O17 4 0.401122 0.944246 0.089407 11.00000 0.06724 0.05121 = 0.07898 -0.01717 -0.03020 -0.00058 O18 4 0.588966 0.822947 0.274694 11.00000 0.07377 0.04735 = 0.03913 -0.01389 -0.00419 -0.03039 C1 1 0.944238 0.138954 0.103513 11.00000 0.03399 0.05037 = 0.01406 -0.00959 0.01010 -0.01259 C2 1 0.947930 0.364721 0.037343 11.00000 0.03426 0.03626 = 0.02273 -0.00840 -0.00245 -0.01300 C3 1 1.081079 0.230964 0.149666 11.00000 0.03418 0.03247 = 0.04591 -0.01696 0.00234 -0.00256 C4 1 0.301720 0.496123 0.336966 11.00000 0.04173 0.03757 = 0.03579 -0.01281 0.00440 -0.01860 C5 1 0.444031 0.446191 0.437763 11.00000 0.03992 0.03698 = 0.03356 -0.01560 0.00157 -0.02166 C6 1 0.391972 0.669374 0.344053 11.00000 0.02718 0.04007 = 0.03039 -0.01771 0.00604 -0.00573 C7 1 1.001932 0.090618 0.409526 11.00000 0.05075 0.04450 = 0.02528 0.00010 -0.00366 -0.01467 C8 1 1.024098 0.300392 0.325011 11.00000 0.04129 0.03965 = 0.04343 -0.02005 -0.01395 -0.00523 C9 1 0.893022 0.315469 0.465485 11.00000 0.03408 0.05398 = 0.04935 -0.00901 -0.00037 -0.02118 C10 1 0.736064 0.205314 0.455120 11.00000 0.04310 0.04819 = 0.02170 -0.00438 -0.00975 -0.00280 C11 1 0.683717 0.059960 0.196009 11.00000 0.07477 0.04796 = 0.02871 0.00191 -0.02324 -0.04089 C12 1 0.518559 0.176153 0.103468 11.00000 0.04628 0.02629 = 0.05845 -0.00161 -0.03150 0.00387 C13 1 0.361116 0.362955 0.182167 11.00000 0.05749 0.04574 = 0.04334 0.00637 -0.01461 -0.04270 C14 1 0.420093 0.118127 0.251138 11.00000 0.04544 0.04036 = 0.08590 0.01183 -0.03284 -0.01639 C15 1 0.694109 0.661675 0.035043 11.00000 0.03946 0.03904 = 0.05445 0.00382 -0.01508 -0.01766 C16 1 0.756722 0.816971 0.086562 11.00000 0.05339 0.04105 = 0.03375 0.00528 -0.00561 -0.01241 C17 1 0.501404 0.857923 0.101951 11.00000 0.06851 0.06417 = 0.02692 -0.00802 -0.00401 -0.03806 C18 1 0.610692 0.783522 0.220713 11.00000 0.05210 0.03323 = 0.03355 -0.00147 -0.00843 -0.01788 N1 3 -0.112211 0.228702 0.832988 11.00000 0.05740 0.04353 = 0.09433 -0.02804 -0.04425 0.00274 N2 3 -0.005743 0.248214 0.717778 11.00000 0.05192 0.05077 = 0.12667 -0.02336 -0.03475 -0.01056 C19 1 -0.166139 0.243587 0.910433 11.00000 0.11039 0.09130 = 0.09318 -0.03596 -0.05290 0.01450 AFIX 137 H19A 2 -0.260457 0.294167 0.916915 11.00000 -1.50000 H19B 2 -0.122534 0.285838 0.925139 11.00000 -1.50000 H19C 2 -0.151443 0.160695 0.940967 11.00000 -1.50000 AFIX 0 C20 1 -0.031510 0.272351 0.786859 11.00000 0.05336 0.03760 = 0.12582 -0.00232 -0.03853 -0.01105 AFIX 43 H20 2 0.007397 0.317987 0.799724 11.00000 -1.20000 AFIX 0 C21 1 -0.077301 0.180219 0.724488 11.00000 0.03893 0.05879 = 0.07974 -0.01025 -0.02140 -0.01764 AFIX 43 H21 2 -0.078376 0.145685 0.685599 11.00000 -1.20000 AFIX 0 C22 1 -0.148566 0.167076 0.794664 11.00000 0.05486 0.03890 = 0.07929 -0.00901 -0.02894 -0.01251 AFIX 43 H22 2 -0.208552 0.125931 0.813133 11.00000 -1.20000 AFIX 0 C23 1 0.082575 0.283268 0.655211 11.00000 0.07003 0.04375 = 0.15088 -0.00057 -0.03939 -0.02374 AFIX 23 H23A 2 0.134137 0.316429 0.671439 11.00000 -1.20000 H23B 2 0.031331 0.351175 0.620667 11.00000 -1.20000 AFIX 0 C24 1 0.172595 0.176748 0.616929 11.00000 0.14534 0.09073 = 0.08036 0.03082 -0.04150 -0.08472 AFIX 23 H24A 2 0.226493 0.109449 0.650548 11.00000 -1.20000 H24B 2 0.121909 0.142165 0.601049 11.00000 -1.20000 AFIX 0 C25 1 0.255672 0.218472 0.554324 11.00000 0.20887 0.22678 = 0.06506 -0.04595 0.04924 -0.16077 AFIX 23 H25A 2 0.211283 0.310377 0.540290 11.00000 -1.20000 H25B 2 0.337289 0.203567 0.569066 11.00000 -1.20000 AFIX 0 C26 1 0.287525 0.166493 0.496787 11.00000 0.29387 0.41865 = 0.17282 -0.10929 0.14406 -0.29355 AFIX 33 H26A 2 0.344565 0.201459 0.457543 11.00000 -1.50000 H26B 2 0.208067 0.183144 0.480107 11.00000 -1.50000 H26C 2 0.334033 0.075564 0.509196 11.00000 -1.50000 AFIX 0 HKLF 4 REM p-1 in P-1 New: P-1 REM R1 = 0.0382 for 5755 Fo > 4sig(Fo) and 0.1170 for all 12235 data REM 515 parameters refined using 0 restraints END WGHT 0.0136 0.0000 REM Highest difference peak 1.568, deepest hole -2.304, 1-sigma level 0.289 Q1 1 0.4071 0.2919 0.2084 11.00000 0.05 1.57 Q2 1 0.7849 0.3449 0.3606 11.00000 0.05 1.49 Q3 1 0.5357 0.8160 0.1316 11.00000 0.05 1.40 Q4 1 0.9400 0.2562 0.1979 11.00000 0.05 1.40 Q5 1 1.0270 0.2145 0.1217 11.00000 0.05 1.38 Q6 1 0.8515 0.6240 0.1636 11.00000 0.05 1.38 Q7 1 0.9028 0.1772 0.1375 11.00000 0.05 1.37 Q8 1 0.6251 0.6132 0.1481 11.00000 0.05 1.37 Q9 1 0.3500 0.5812 0.3490 11.00000 0.05 1.33 Q10 1 0.8688 0.2076 0.3319 11.00000 0.05 1.30 Q11 1 0.8582 0.2947 0.1296 11.00000 0.05 1.28 Q12 1 0.4749 0.3835 0.3052 11.00000 0.05 1.25 Q13 1 0.9438 0.2976 0.0623 11.00000 0.05 1.20 Q14 1 0.8592 0.3244 0.3732 11.00000 0.05 1.19 Q15 1 0.4816 0.2109 0.1948 11.00000 0.05 1.17 Q16 1 0.7914 0.3334 0.1824 11.00000 0.05 1.17 Q17 1 0.7957 0.3920 0.1303 11.00000 0.05 1.16 Q18 1 0.5006 0.4572 0.1974 11.00000 0.05 1.16 Q19 1 0.9206 0.3633 0.3614 11.00000 0.05 1.16 Q20 1 0.5190 0.2479 0.3315 11.00000 0.05 1.16 ; _shelx_res_checksum 31618 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Re1 Re 0.90075(5) 0.29298(5) 0.13720(3) 0.02671(11) Uani 1 1 d . . Re2 Re 0.46947(5) 0.49719(5) 0.33181(3) 0.02846(12) Uani 1 1 d . . Re3 Re 0.87963(5) 0.25390(6) 0.38717(3) 0.03219(13) Uani 1 1 d . . Re4 Re 0.52271(5) 0.21157(5) 0.19164(3) 0.03132(12) Uani 1 1 d . . Re5 Re 0.64711(6) 0.72352(5) 0.12993(3) 0.03131(12) Uani 1 1 d . . Te1 Te 0.56847(8) 0.24699(8) 0.31711(5) 0.02950(18) Uani 1 1 d . . Te2 Te 0.84038(8) 0.16982(8) 0.27749(4) 0.02798(18) Uani 1 1 d . . Te3 Te 0.49299(8) 0.58011(8) 0.18213(4) 0.02868(18) Uani 1 1 d . . Te4 Te 0.65078(8) 0.37211(8) 0.11174(4) 0.02865(18) Uani 1 1 d . . Te5 Te 0.84626(8) 0.51263(8) 0.18683(4) 0.02751(18) Uani 1 1 d . . Te6 Te 0.71245(8) 0.49246(8) 0.33290(4) 0.02815(18) Uani 1 1 d . . O1 O 0.9703(11) 0.0493(10) 0.0812(6) 0.050(3) Uani 1 1 d . . O2 O 0.9789(11) 0.4007(10) -0.0238(6) 0.050(3) Uani 1 1 d . . O3 O 1.1860(10) 0.1969(11) 0.1556(6) 0.053(3) Uani 1 1 d . . O4 O 0.1997(10) 0.4969(11) 0.3397(6) 0.054(3) Uani 1 1 d . . O5 O 0.4234(13) 0.4209(12) 0.4993(6) 0.061(3) Uani 1 1 d . . O6 O 0.3369(11) 0.7717(11) 0.3531(6) 0.056(3) Uani 1 1 d . . O7 O 1.0763(12) -0.0140(12) 0.4215(6) 0.067(4) Uani 1 1 d . . O8 O 1.1146(11) 0.3234(11) 0.2924(7) 0.058(3) Uani 1 1 d . . O9 O 0.9004(14) 0.3511(15) 0.5133(7) 0.086(5) Uani 1 1 d . . O10 O 0.6613(12) 0.1700(12) 0.4971(6) 0.060(3) Uani 1 1 d . . O11 O 0.7738(11) -0.0336(10) 0.1989(6) 0.052(3) Uani 1 1 d . . O12 O 0.5215(14) 0.1509(13) 0.0463(8) 0.089(5) Uani 1 1 d . . O13 O 0.2658(10) 0.4480(10) 0.1731(6) 0.046(3) Uani 1 1 d . . O14 O 0.3526(11) 0.0648(10) 0.2866(8) 0.070(4) Uani 1 1 d . . O15 O 0.7264(11) 0.6289(10) -0.0207(5) 0.052(3) Uani 1 1 d . . O16 O 0.8218(13) 0.8747(12) 0.0554(7) 0.068(3) Uani 1 1 d . . O17 O 0.4011(13) 0.9442(12) 0.0894(7) 0.069(4) Uani 1 1 d . . O18 O 0.5890(11) 0.8229(10) 0.2747(6) 0.051(3) Uani 1 1 d . . C1 C 0.9442(13) 0.1390(14) 0.1035(6) 0.037(3) Uani 1 1 d . . C2 C 0.9479(13) 0.3647(12) 0.0373(7) 0.031(3) Uani 1 1 d . . C3 C 1.0811(15) 0.2310(14) 0.1497(8) 0.041(3) Uani 1 1 d . . C4 C 0.3017(14) 0.4961(13) 0.3370(8) 0.038(3) Uani 1 1 d . . C5 C 0.4440(14) 0.4462(13) 0.4378(8) 0.034(3) Uani 1 1 d . . C6 C 0.3920(13) 0.6694(14) 0.3441(7) 0.035(3) Uani 1 1 d . . C7 C 1.0019(16) 0.0906(15) 0.4095(7) 0.044(4) Uani 1 1 d . . C8 C 1.0241(15) 0.3004(14) 0.3250(8) 0.041(3) Uani 1 1 d . . C9 C 0.8930(14) 0.3155(15) 0.4655(9) 0.046(4) Uani 1 1 d . . C10 C 0.7361(15) 0.2053(14) 0.4551(7) 0.042(4) Uani 1 1 d . . C11 C 0.6837(17) 0.0600(15) 0.1960(7) 0.043(4) Uani 1 1 d . . C12 C 0.5186(15) 0.1762(13) 0.1035(9) 0.046(4) Uani 1 1 d . . C13 C 0.3611(16) 0.3630(15) 0.1822(8) 0.042(4) Uani 1 1 d . . C14 C 0.4201(16) 0.1181(15) 0.2511(10) 0.057(5) Uani 1 1 d . . C15 C 0.6941(15) 0.6617(14) 0.0350(9) 0.044(4) Uani 1 1 d . . C16 C 0.7567(16) 0.8170(15) 0.0866(8) 0.048(4) Uani 1 1 d . . C17 C 0.5014(18) 0.8579(17) 0.1020(8) 0.050(4) Uani 1 1 d . . C18 C 0.6107(15) 0.7835(13) 0.2207(8) 0.040(3) Uani 1 1 d . . N1 N -0.1122(15) 0.2287(13) 0.8330(10) 0.063(4) Uani 1 1 d . . N2 N -0.0057(16) 0.2482(15) 0.7178(12) 0.074(5) Uani 1 1 d . . C19 C -0.166(2) 0.244(2) 0.9104(13) 0.106(9) Uani 1 1 d . . H19A H -0.2605 0.2942 0.9169 0.158 Uiso 1 1 calc R U H19B H -0.1225 0.2858 0.9251 0.158 Uiso 1 1 calc R U H19C H -0.1514 0.1607 0.9410 0.158 Uiso 1 1 calc R U C20 C -0.032(2) 0.2724(17) 0.7869(15) 0.072(6) Uani 1 1 d . . H20 H 0.0074 0.3180 0.7997 0.087 Uiso 1 1 calc R U C21 C -0.0773(16) 0.1802(17) 0.7245(11) 0.058(5) Uani 1 1 d . . H21 H -0.0784 0.1457 0.6856 0.069 Uiso 1 1 calc R U C22 C -0.1486(17) 0.1671(15) 0.7947(11) 0.056(4) Uani 1 1 d . . H22 H -0.2086 0.1259 0.8131 0.067 Uiso 1 1 calc R U C23 C 0.083(2) 0.2833(19) 0.6552(15) 0.087(7) Uani 1 1 d . . H23A H 0.1341 0.3164 0.6714 0.104 Uiso 1 1 calc R U H23B H 0.0313 0.3512 0.6207 0.104 Uiso 1 1 calc R U C24 C 0.173(3) 0.177(2) 0.6169(12) 0.096(8) Uani 1 1 d . . H24A H 0.2265 0.1094 0.6505 0.115 Uiso 1 1 calc R U H24B H 0.1219 0.1422 0.6010 0.115 Uiso 1 1 calc R U C25 C 0.256(4) 0.218(4) 0.5543(15) 0.152(14) Uani 1 1 d . . H25A H 0.2113 0.3104 0.5403 0.182 Uiso 1 1 calc R U H25B H 0.3373 0.2036 0.5691 0.182 Uiso 1 1 calc R U C26 C 0.288(5) 0.166(5) 0.497(2) 0.27(3) Uani 1 1 d . . H26A H 0.3446 0.2015 0.4575 0.404 Uiso 1 1 calc R U H26B H 0.2081 0.1831 0.4801 0.404 Uiso 1 1 calc R U H26C H 0.3340 0.0756 0.5092 0.404 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Re1 0.0263(3) 0.0271(3) 0.0248(3) -0.0071(2) -0.0008(2) -0.0094(2) Re2 0.0255(3) 0.0321(3) 0.0278(3) -0.0105(2) 0.0002(2) -0.0112(2) Re3 0.0308(3) 0.0398(3) 0.0258(3) -0.0052(2) -0.0075(2) -0.0122(3) Re4 0.0298(3) 0.0285(3) 0.0402(3) -0.0082(2) -0.0104(2) -0.0115(2) Re5 0.0349(3) 0.0251(3) 0.0313(3) -0.0050(2) -0.0029(2) -0.0111(2) Te1 0.0293(4) 0.0312(5) 0.0285(4) -0.0047(3) -0.0023(4) -0.0143(4) Te2 0.0286(4) 0.0274(4) 0.0268(4) -0.0038(3) -0.0050(3) -0.0103(4) Te3 0.0275(4) 0.0275(4) 0.0306(4) -0.0067(3) -0.0055(4) -0.0091(4) Te4 0.0299(4) 0.0294(5) 0.0276(4) -0.0075(3) -0.0060(4) -0.0103(4) Te5 0.0283(4) 0.0284(5) 0.0266(4) -0.0068(3) -0.0011(3) -0.0129(4) Te6 0.0294(4) 0.0331(5) 0.0243(4) -0.0082(3) -0.0023(3) -0.0141(4) O1 0.062(7) 0.032(6) 0.053(7) -0.021(5) 0.007(5) -0.018(5) O2 0.056(7) 0.047(7) 0.042(6) -0.012(5) 0.007(5) -0.022(6) O3 0.030(6) 0.065(8) 0.063(7) -0.014(6) -0.010(5) -0.015(6) O4 0.039(6) 0.064(8) 0.065(7) -0.017(6) -0.007(5) -0.026(6) O5 0.086(9) 0.076(9) 0.031(6) -0.016(6) 0.005(6) -0.046(8) O6 0.051(7) 0.048(7) 0.065(8) -0.032(6) -0.001(6) -0.008(6) O7 0.059(8) 0.064(9) 0.043(6) 0.002(6) -0.010(6) 0.002(7) O8 0.045(7) 0.073(9) 0.065(7) -0.020(6) 0.002(6) -0.033(7) O9 0.090(10) 0.138(13) 0.059(8) -0.057(9) -0.023(7) -0.041(10) O10 0.056(7) 0.087(9) 0.039(6) -0.005(6) 0.005(5) -0.040(7) O11 0.047(7) 0.034(6) 0.077(8) -0.014(6) -0.018(6) -0.011(5) O12 0.100(11) 0.083(10) 0.096(11) -0.037(8) -0.070(9) -0.001(8) O13 0.026(5) 0.048(7) 0.061(7) -0.003(5) -0.014(5) -0.010(5) O14 0.046(7) 0.036(7) 0.120(11) 0.024(7) -0.020(7) -0.026(6) O15 0.069(8) 0.062(7) 0.017(5) -0.003(5) -0.006(5) -0.020(6) O16 0.072(9) 0.061(8) 0.071(8) -0.015(7) 0.009(7) -0.038(7) O17 0.067(8) 0.051(8) 0.079(9) -0.017(7) -0.030(7) -0.001(7) O18 0.074(8) 0.047(7) 0.039(6) -0.014(5) -0.004(5) -0.030(6) C1 0.034(7) 0.050(9) 0.014(6) -0.010(6) 0.010(5) -0.013(7) C2 0.034(7) 0.036(8) 0.023(6) -0.008(5) -0.002(6) -0.013(6) C3 0.034(8) 0.032(8) 0.046(9) -0.017(6) 0.002(7) -0.003(7) C4 0.042(9) 0.038(8) 0.036(8) -0.013(6) 0.004(6) -0.019(7) C5 0.040(8) 0.037(8) 0.034(7) -0.016(6) 0.002(6) -0.022(7) C6 0.027(7) 0.040(8) 0.030(7) -0.018(6) 0.006(6) -0.006(6) C7 0.051(10) 0.044(10) 0.025(7) 0.000(6) -0.004(7) -0.015(8) C8 0.041(9) 0.040(9) 0.043(8) -0.020(7) -0.014(7) -0.005(7) C9 0.034(8) 0.054(10) 0.049(9) -0.009(8) 0.000(7) -0.021(8) C10 0.043(9) 0.048(9) 0.022(7) -0.004(6) -0.010(6) -0.003(7) C11 0.075(12) 0.048(10) 0.029(7) 0.002(6) -0.023(8) -0.041(9) C12 0.046(9) 0.026(8) 0.058(10) -0.002(7) -0.031(8) 0.004(7) C13 0.057(10) 0.046(9) 0.043(8) 0.006(7) -0.015(7) -0.043(9) C14 0.045(10) 0.040(10) 0.086(13) 0.012(9) -0.033(9) -0.016(8) C15 0.039(8) 0.039(9) 0.054(10) 0.004(7) -0.015(8) -0.018(7) C16 0.053(10) 0.041(9) 0.034(8) 0.005(7) -0.006(7) -0.012(8) C17 0.069(12) 0.064(12) 0.027(7) -0.008(7) -0.004(7) -0.038(10) C18 0.052(9) 0.033(8) 0.034(8) -0.001(6) -0.008(7) -0.018(7) N1 0.057(10) 0.044(9) 0.094(12) -0.028(8) -0.044(9) 0.003(8) N2 0.052(10) 0.051(10) 0.127(16) -0.023(10) -0.035(11) -0.011(8) C19 0.11(2) 0.091(18) 0.093(18) -0.036(14) -0.053(16) 0.015(15) C20 0.053(12) 0.038(11) 0.13(2) -0.002(12) -0.039(13) -0.011(9) C21 0.039(9) 0.059(12) 0.080(13) -0.010(10) -0.021(9) -0.018(9) C22 0.055(11) 0.039(9) 0.079(13) -0.009(9) -0.029(10) -0.013(8) C23 0.070(14) 0.044(12) 0.15(2) -0.001(13) -0.039(15) -0.024(11) C24 0.15(2) 0.091(18) 0.080(15) 0.031(13) -0.042(16) -0.085(18) C25 0.21(4) 0.23(4) 0.065(17) -0.05(2) 0.05(2) -0.16(3) C26 0.29(6) 0.42(8) 0.17(4) -0.11(5) 0.14(4) -0.29(6) 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' 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' Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 '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 C2 Re1 C1 88.3(5) C2 Re1 C3 90.9(6) C1 Re1 C3 88.3(6) C2 Re1 Te2 175.1(4) C1 Re1 Te2 86.8(4) C3 Re1 Te2 88.4(4) C2 Re1 Te4 87.0(4) C1 Re1 Te4 88.4(4) C3 Re1 Te4 176.1(4) Te2 Re1 Te4 93.42(4) C2 Re1 Te5 91.8(4) C1 Re1 Te5 178.1(4) C3 Re1 Te5 89.7(4) Te2 Re1 Te5 93.02(4) Te4 Re1 Te5 93.55(4) C6 Re2 C4 91.2(6) C6 Re2 C5 90.2(6) C4 Re2 C5 88.2(6) C6 Re2 Te1 176.9(4) C4 Re2 Te1 85.8(4) C5 Re2 Te1 88.7(4) C6 Re2 Te3 87.5(4) C4 Re2 Te3 90.0(4) C5 Re2 Te3 177.0(4) Te1 Re2 Te3 93.54(4) C6 Re2 Te6 89.3(4) C4 Re2 Te6 176.7(4) C5 Re2 Te6 88.5(4) Te1 Re2 Te6 93.61(4) Te3 Re2 Te6 93.34(4) C7 Re3 C9 94.9(7) C7 Re3 C8 88.6(6) C9 Re3 C8 88.8(6) C7 Re3 C10 90.3(6) C9 Re3 C10 88.5(6) C8 Re3 C10 177.0(5) C7 Re3 Te2 87.4(5) C9 Re3 Te2 175.8(4) C8 Re3 Te2 94.8(4) C10 Re3 Te2 87.9(4) C7 Re3 Te6 171.8(4) C9 Re3 Te6 91.7(5) C8 Re3 Te6 86.7(4) C10 Re3 Te6 94.7(4) Te2 Re3 Te6 86.30(4) C12 Re4 C14 94.0(8) C12 Re4 C11 88.0(6) C14 Re4 C11 90.6(6) C12 Re4 C13 89.1(6) C14 Re4 C13 90.0(6) C11 Re4 C13 177.1(6) C12 Re4 Te1 171.6(5) C14 Re4 Te1 90.2(5) C11 Re4 Te1 84.7(4) C13 Re4 Te1 98.2(4) C12 Re4 Te4 89.5(5) C14 Re4 Te4 173.4(6) C11 Re4 Te4 95.1(4) C13 Re4 Te4 84.5(4) Te1 Re4 Te4 87.00(4) C17 Re5 C16 91.9(7) C17 Re5 C18 90.6(6) C16 Re5 C18 88.7(6) C17 Re5 C15 91.1(6) C16 Re5 C15 88.8(6) C18 Re5 C15 177.0(6) C17 Re5 Te3 88.2(5) C16 Re5 Te3 175.2(5) C18 Re5 Te3 96.1(4) C15 Re5 Te3 86.4(4) C17 Re5 Te5 173.1(5) C16 Re5 Te5 93.9(5) C18 Re5 Te5 86.0(4) C15 Re5 Te5 92.6(4) Te3 Re5 Te5 86.25(3) Re2 Te1 Re4 112.86(4) Re2 Te1 Te2 106.95(5) Re4 Te1 Te2 98.67(5) Re1 Te2 Re3 114.27(4) Re1 Te2 Te1 107.81(5) Re3 Te2 Te1 98.47(4) Re2 Te3 Re5 112.24(4) Re2 Te3 Te4 107.68(5) Re5 Te3 Te4 100.24(4) Re1 Te4 Re4 112.99(4) Re1 Te4 Te3 107.07(4) Re4 Te4 Te3 98.27(4) Re1 Te5 Te6 107.24(5) Re1 Te5 Re5 114.08(4) Te6 Te5 Re5 97.45(5) Re2 Te6 Re3 112.22(4) Re2 Te6 Te5 107.07(4) Re3 Te6 Te5 99.28(5) O1 C1 Re1 177.8(12) O2 C2 Re1 175.8(12) O3 C3 Re1 178.5(15) O4 C4 Re2 179.2(14) O5 C5 Re2 176.7(14) O6 C6 Re2 175.0(12) O7 C7 Re3 176.6(14) O8 C8 Re3 174.9(13) O9 C9 Re3 178.9(15) O10 C10 Re3 174.4(13) O11 C11 Re4 175.7(12) O12 C12 Re4 177.2(14) O13 C13 Re4 175.4(13) O14 C14 Re4 177.2(14) O15 C15 Re5 176.2(13) O16 C16 Re5 175.3(14) O17 C17 Re5 174.8(14) O18 C18 Re5 178.1(12) C20 N1 C22 106.9(18) C20 N1 C19 128(2) C22 N1 C19 124.7(19) C21 N2 C20 103.2(19) C21 N2 C23 130(2) C20 N2 C23 126.8(18) N1 C20 N2 114.4(19) N2 C21 C22 111.4(18) C21 C22 N1 104.1(16) N2 C23 C24 112.0(17) C25 C24 C23 109(2) C26 C25 C24 116(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Re1 C2 1.912(13) Re1 C1 1.923(15) Re1 C3 1.949(15) Re1 Te2 2.7655(13) Re1 Te4 2.7687(12) Re1 Te5 2.7815(12) Re2 C6 1.907(14) Re2 C4 1.912(15) Re2 C5 1.943(14) Re2 Te1 2.7627(13) Re2 Te3 2.7640(12) Re2 Te6 2.7817(11) Re3 C7 1.877(16) Re3 C9 1.911(16) Re3 C8 1.951(17) Re3 C10 1.990(16) Re3 Te2 2.7788(11) Re3 Te6 2.7928(16) Re4 C12 1.872(16) Re4 C14 1.906(17) Re4 C11 1.963(18) Re4 C13 1.976(17) Re4 Te1 2.7846(11) Re4 Te4 2.7889(13) Re5 C17 1.855(19) Re5 C16 1.909(17) Re5 C18 1.929(15) Re5 C15 1.993(17) Re5 Te3 2.7861(13) Re5 Te5 2.8011(16) Te1 Te2 2.7871(14) Te3 Te4 2.7905(16) Te5 Te6 2.7953(14) O1 C1 1.145(16) O2 C2 1.150(15) O3 C3 1.129(16) O4 C4 1.157(16) O5 C5 1.124(16) O6 C6 1.144(16) O7 C7 1.179(17) O8 C8 1.155(17) O9 C9 1.148(18) O10 C10 1.142(17) O11 C11 1.155(18) O12 C12 1.204(18) O13 C13 1.152(17) O14 C14 1.169(18) O15 C15 1.144(18) O16 C16 1.167(18) O17 C17 1.21(2) O18 C18 1.171(16) N1 C20 1.27(2) N1 C22 1.41(2) N1 C19 1.47(3) N2 C21 1.35(2) N2 C20 1.36(3) N2 C23 1.43(3) C21 C22 1.37(2) C23 C24 1.47(3) C24 C25 1.43(3) C25 C26 1.30(4)