# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1485 #====================================================================== data_global #====================================================================== _audit_creation_date 19-08-98 _audit_creation_method from_MolEN_and_SHELXL _audit_update_record ; ? ; # 1. SUBMISSION DETAILS _publ_contact_author_name 'Richard A. Walton' _publ_contact_author_address ; Department of Chemistry Purdue University W. Lafayette IN 47907 USA ; _publ_contact_author_email 'walton@chem.purdue.edu' _publ_contact_author_fax '1(765)4940239' _publ_contact_author_phone '1(765)4945464' _publ_requested_journal ? _publ_requested_category ? _publ_requested_coeditor_name ? # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses and footnotes # of all authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Lau, Sophia S.' ; Department of Chemistry Purdue University W. Lafayette IN 47907 USA ; ? 'Fanwick, Phillip E.' ; Department of Chemistry Purdue University W. Lafayette IN 47907 USA ; ? 'Walton, Richard A.' ; Department of Chemistry Purdue University W. Lafayette IN 47907 USA ; * # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_experimental ; ? ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., 'Guagliardi, A., Moliterni, A.G.G, Burla, M.C., Polidori, G., Camalli, M., & Spagna R. (1997). In Preparation Enraf-Nonius (1993), CAD4 Express, Enraf-Nonius, Delft, The Netherlands. Hall S.R. & du Boulay, D. (1995) Editors U. of Western Aurtralia Johnson, C.K. (1976). ORTEP. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Nonius(1998), Collect Users Manual, Nonius 'Delft, The Netherlands. Otwinowski Z. & Minor, W. (1996). Methods Enzymol., 276, 307-327. Sheldrick, G.M. (1997). SHELXL97, Program for the Refinement of Crystal Structures. Univ. of G\"ottingen, Germany. Spek A.L.(1997) PLATON. Program. Univ. of Ultrecht, The Netherlands Spek A.L.(1997) PLUTON. Molecular Graphics Program. Univ. of Ultrecht, The Netherlands ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ;? ; data_Compound4 # 5. CRYSTAL DATA _chemical_compound_source ? _exptl_crystal_description brick _exptl_crystal_colour brown _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _chemical_name_systematic ; ? ; _exptl_crystal_density_method ? _chemical_formula_sum 'C86 H92 Cl4 O18 P4 Re4' _chemical_formula_structural ? _chemical_formula_weight 2424.19 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'p 1 21/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y+1/2, z+1/2' _cell_length_a 13.9995(7) _cell_length_b 23.5126(7) _cell_length_c 14.3633(7) _cell_angle_alpha 90.00 _cell_angle_beta 114.1998(16) _cell_angle_gamma 90.00 _cell_volume 4312.4(6) _cell_measurement_reflns_used 35082 _cell_measurement_theta_min 4 _cell_measurement_theta_max 31 _cell_formula_units_z 2 _exptl_crystal_density_diffrn 1.87 _exptl_crystal_density_meas ? _diffrn_radiation_type MO-K\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 5.937 _cell_measurement_temperature 296 _exptl_crystal_F_000 2360 # 6. DATA COLLECTION _diffrn_ambient_temperature 296 _diffrn_measurement_device_type ? _exptl_absorpt_correction_type refined_empirical_(Spek,_1997 _exptl_absorpt_correction_T_min 0.3540 _exptl_absorpt_correction_T_max 0.7710 _diffrn_reflns_number 35082 _reflns_number_total 10854 _reflns_number_gt 7175 _reflns_threshold_expression >2.0\s(I) _diffrn_reflns_av_R_equivalents 0.101 _diffrn_reflns_theta_min 4.00 _diffrn_reflns_theta_max 31.02 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_max 18 # 7. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R- factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_gt 0.062 _refine_ls_wR_factor_ref 0.104 _refine_ls_hydrogen_treatment H_atoms_riding _refine_ls_number_reflns 10854 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_ref 1.138 _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+7.4940P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.074 _refine_diff_density_max 1.97 _refine_diff_density_min -2.55 _refine_ls_extinction_method none _atom_type_scat_source 'International Tables for Crystallography (Vol C) ' # 8. COMPUTING DATA _computing_data_collection Collect_(Nonius,_1998) _computing_cell_refinement DENZO/SCALEPACK_(Otwinowski,_1996) _computing_data_reduction DENZO/SCALEPACK_(Otwinowski,_1996) _computing_structure_solution Direct_methods_(SIR97,_Altomare_et_al.,_1997) _computing_structure_refinement SHELX97_(Sheldrick,_1997) _computing_molecular_graphics ; ORTEP (Johnson, 1976) Xtal_GX (Hall, 1995) PLUTON (Spek, 1991) ; _computing_publication_material CIF_VAX_MolEN_(Fair,_1990) # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag Re(1) 0.01528(2) 0.001175(12) 0.12737(3) 0.03960(11) Uani ? Re(2) 0.12671(2) 0.016012(13) 0.05234(3) 0.03928(11) Uani ? Re(3) 0.1044(4) -0.0352(2) 0.0837(5) 0.037(2) Uani ? Re(4) 0.0397(5) 0.0518(2) 0.0938(5) 0.038(2) Uani ? Cl(1) 0.04253(18) 0.06338(9) 0.26776(17) 0.0575(8) Uani ? Cl(2) 0.28907(15) -0.02300(9) 0.15233(18) 0.0564(8) Uani ? P(1) 0.09463(17) -0.07196(9) 0.26944(17) 0.0489(8) Uani ? P(2) 0.21218(16) 0.10982(9) 0.12395(17) 0.0459(7) Uani ? O(1) -0.0465(4) -0.0694(2) 0.0582(4) 0.0478(19) Uani ? O(2) -0.1011(4) 0.0512(2) 0.0412(4) 0.051(2) Uani ? O(117) -0.2803(6) -0.1451(4) 0.3252(7) 0.096(4) Uani ? O(127) 0.3092(6) -0.2794(3) 0.2192(6) 0.084(3) Uani ? O(137) 0.4161(6) -0.0084(3) 0.6875(6) 0.086(3) Uani ? O(217) -0.0685(5) 0.3083(3) -0.0362(5) 0.068(3) Uani ? O(227) 0.4758(6) 0.1592(3) 0.5748(6) 0.094(3) Uani ? O(237) 0.5251(6) 0.1515(4) -0.0491(7) 0.101(4) Uani ? O(901) 0.7965(10) 0.1358(5) 0.0944(11) 0.147(6) Uani ? C(111) -0.0170(6) -0.0964(3) 0.2902(7) 0.050(3) Uani ? C(112) -0.0609(8) -0.0619(4) 0.3417(9) 0.074(4) Uani ? C(113) -0.1482(9) -0.0795(5) 0.3511(10) 0.087(6) Uani ? C(114) -0.1921(8) -0.1311(4) 0.3111(9) 0.071(4) Uani ? C(115) -0.1493(7) -0.1650(4) 0.2570(8) 0.068(4) Uani ? C(116) -0.0628(7) -0.1466(4) 0.2466(7) 0.059(4) Uani ? C(117) -0.3257(9) -0.1980(6) 0.2901(11) 0.100(6) Uani ? C(121) 0.1510(6) -0.1368(3) 0.2442(7) 0.053(3) Uani ? C(122) 0.1835(8) -0.1799(4) 0.3213(8) 0.069(4) Uani ? C(123) 0.2338(8) -0.2271(4) 0.3080(9) 0.078(5) Uani ? C(124) 0.2542(7) -0.2323(4) 0.2213(8) 0.061(4) Uani ? C(125) 0.2189(7) -0.1906(4) 0.1443(7) 0.059(4) Uani ? C(126) 0.1669(7) -0.1446(3) 0.1556(7) 0.052(3) Uani ? C(127) 0.3434(10) -0.2844(5) 0.1376(10) 0.098(6) Uani ? C(131) 0.1871(6) -0.0498(3) 0.3988(6) 0.051(3) Uani ? C(132) 0.2634(7) -0.0123(4) 0.4089(7) 0.064(4) Uani ? C(133) 0.3378(9) 0.0010(4) 0.5052(9) 0.079(5) Uani ? C(134) 0.3378(8) -0.0232(4) 0.5954(7) 0.062(4) Uani ? C(135) 0.2606(8) -0.0606(4) 0.5872(7) 0.071(4) Uani ? C(136) 0.1844(8) -0.0735(4) 0.4898(7) 0.069(4) Uani ? C(137) 0.4213(9) -0.0351(5) 0.7798(8) 0.094(5) Uani ? C(211) 0.1290(6) 0.1709(3) 0.0754(6) 0.049(3) Uani ? C(212) 0.1436(7) 0.2091(4) 0.0061(7) 0.057(4) Uani ? C(213) 0.0797(7) 0.2556(4) -0.0321(7) 0.058(4) Uani ? C(214) -0.0010(7) 0.2646(4) -0.0017(7) 0.057(3) Uani ? C(215) -0.0150(7) 0.2266(4) 0.0665(7) 0.056(3) Uani ? C(216) 0.0467(7) 0.1802(3) 0.1038(7) 0.054(4) Uani ? C(217) -0.0586(10) 0.3454(5) -0.1139(9) 0.094(6) Uani ? C(221) 0.2879(6) 0.1228(3) 0.2623(6) 0.050(3) Uani ? C(222) 0.2590(8) 0.1611(4) 0.3221(8) 0.070(4) Uani ? C(223) 0.3216(8) 0.1723(5) 0.4256(8) 0.081(4) Uani ? C(224) 0.4181(8) 0.1463(5) 0.4724(8) 0.070(4) Uani ? C(225) 0.4469(7) 0.1075(4) 0.4141(7) 0.060(4) Uani ? C(226) 0.3822(6) 0.0969(4) 0.3120(7) 0.057(3) Uani ? C(227) 0.5663(9) 0.1263(6) 0.6277(9) 0.111(6) Uani ? C(231) 0.3073(6) 0.1201(3) 0.0708(7) 0.049(3) Uani ? C(232) 0.3047(7) 0.0882(4) -0.0137(8) 0.061(4) Uani ? C(233) 0.3783(8) 0.0973(5) -0.0548(8) 0.075(5) Uani ? C(234) 0.4505(8) 0.1383(5) -0.0140(9) 0.070(4) Uani ? C(235) 0.4515(9) 0.1711(4) 0.0688(9) 0.074(4) Uani ? C(236) 0.3822(7) 0.1609(4) 0.1105(8) 0.065(4) Uani ? C(237) 0.5378(12) 0.1138(6) -0.1171(13) 0.127(9) Uani ? C(902) 0.7434(18) 0.0997(12) 0.1344(18) 0.26(2) Uani ? H(112) -0.0313 -0.0271 0.3696 0.0960 Uiso calc H(113) -0.1778 -0.0563 0.3848 0.1140 Uiso calc H(115) -0.1791 -0.1996 0.2284 0.0880 Uiso calc H(116) -0.0353 -0.1686 0.2094 0.0760 Uiso calc H(11A) -0.3503 -0.1998 0.2152 0.1310 Uiso calc H(11B) -0.3818 -0.2030 0.3099 0.1310 Uiso calc H(11C) -0.2763 -0.2276 0.3210 0.1310 Uiso calc H(122) 0.1709 -0.1764 0.3811 0.0900 Uiso calc H(123) 0.2540 -0.2556 0.3585 0.1020 Uiso calc H(125) 0.2310 -0.1942 0.0842 0.0770 Uiso calc H(126) 0.1416 -0.1181 0.1019 0.0670 Uiso calc H(12A) 0.2855 -0.2882 0.0716 0.1280 Uiso calc H(12B) 0.3862 -0.3174 0.1496 0.1280 Uiso calc H(12C) 0.3814 -0.2511 0.1363 0.1280 Uiso calc H(132) 0.2648 0.0044 0.3493 0.0830 Uiso calc H(133) 0.3889 0.0265 0.5101 0.1030 Uiso calc H(135) 0.2598 -0.0772 0.6472 0.0920 Uiso calc H(136) 0.1315 -0.0978 0.4847 0.0900 Uiso calc H(13A) 0.3609 -0.0263 0.7903 0.1230 Uiso calc H(13B) 0.4802 -0.0216 0.8384 0.1230 Uiso calc H(13C) 0.4263 -0.0755 0.7734 0.1230 Uiso calc H(212) 0.1967 0.2032 -0.0146 0.0740 Uiso calc H(213) 0.0902 0.2808 -0.0779 0.0750 Uiso calc H(215) -0.0678 0.2327 0.0875 0.0720 Uiso calc H(216) 0.0344 0.1547 0.1481 0.0700 Uiso calc H(21A) 0.0071 0.3636 -0.0850 0.1220 Uiso calc H(21B) -0.1112 0.3738 -0.1342 0.1220 Uiso calc H(21C) -0.0650 0.3235 -0.1742 0.1220 Uiso calc H(222) 0.1963 0.1795 0.2912 0.0910 Uiso calc H(223) 0.2999 0.1970 0.4643 0.1060 Uiso calc H(225) 0.5095 0.0890 0.4442 0.0780 Uiso calc H(226) 0.4027 0.0709 0.2743 0.0740 Uiso calc H(22A) 0.5515 0.0868 0.6110 0.1450 Uiso calc H(22B) 0.5899 0.1316 0.7020 0.1450 Uiso calc H(22C) 0.6182 0.1385 0.6057 0.1450 Uiso calc H(232) 0.2544 0.0607 -0.0433 0.0800 Uiso calc H(233) 0.3774 0.0750 -0.1101 0.0970 Uiso calc H(235) 0.4993 0.2000 0.0959 0.0960 Uiso calc H(236) 0.3858 0.1822 0.1679 0.0840 Uiso calc H(23A) 0.5588 0.0777 -0.0832 0.1650 Uiso calc H(23B) 0.5891 0.1279 -0.1385 0.1650 Uiso calc H(23C) 0.4745 0.1095 -0.1775 0.1650 Uiso calc H(901) 0.8390 0.1174 0.0825 0.1920 Uiso calc H(90A) 0.7783 0.0638 0.1533 0.3370 Uiso calc H(90B) 0.6755 0.0937 0.0821 0.3370 Uiso calc H(90C) 0.7401 0.1167 0.1952 0.3370 Uiso calc 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 Re(1) 0.03962(18) 0.03810(18) 0.03766(18) 0.00205(12) 0.01238(14) 0.00096(12) Re(2) 0.03662(18) 0.03834(18) 0.03926(18) 0.00182(12) 0.01188(14) 0.00006(12) Re(3) 0.041(4) 0.031(3) 0.037(3) 0.004(2) 0.013(3) -0.004(2) Re(4) 0.041(4) 0.035(3) 0.038(4) 0.001(2) 0.017(3) 0.000(2) Cl(1) 0.0767(15) 0.0500(12) 0.0468(12) 0.0097(10) 0.0262(11) -0.0037(8) Cl(2) 0.0403(11) 0.0586(12) 0.0630(14) 0.0087(9) 0.0137(10) 0.0031(10) P(1) 0.0513(13) 0.0444(12) 0.0446(13) -0.0003(9) 0.0132(11) 0.0055(8) P(2) 0.0415(12) 0.0446(11) 0.0462(13) -0.0019(8) 0.0125(10) -0.0002(8) O(1) 0.047(3) 0.043(3) 0.043(3) -0.003(2) 0.008(3) 0.003(2) O(2) 0.043(3) 0.064(4) 0.034(3) 0.009(2) 0.004(2) -0.002(2) O(117) 0.081(6) 0.101(6) 0.124(7) -0.002(4) 0.059(5) 0.009(5) O(127) 0.096(6) 0.071(5) 0.083(5) 0.029(4) 0.034(5) 0.006(4) O(137) 0.083(5) 0.094(5) 0.053(4) -0.010(4) -0.002(4) 0.002(4) O(217) 0.080(5) 0.063(4) 0.070(5) 0.022(3) 0.041(4) 0.017(3) O(227) 0.083(6) 0.123(6) 0.048(4) 0.000(5) -0.002(4) -0.026(4) O(237) 0.089(6) 0.119(7) 0.121(8) 0.004(5) 0.070(6) -0.001(5) O(901) 0.147(10) 0.136(9) 0.164(11) 0.059(7) 0.069(9) -0.017(7) C(111) 0.050(5) 0.051(5) 0.049(5) 0.002(4) 0.019(4) 0.002(4) C(112) 0.078(7) 0.065(6) 0.089(8) -0.009(5) 0.044(6) -0.010(5) C(113) 0.093(9) 0.073(7) 0.120(11) 0.002(6) 0.069(8) -0.012(6) C(114) 0.066(7) 0.065(6) 0.079(8) 0.011(5) 0.027(6) 0.018(5) C(115) 0.061(6) 0.060(6) 0.073(7) 0.000(4) 0.018(5) 0.001(5) C(116) 0.050(6) 0.068(6) 0.062(6) 0.000(4) 0.027(5) -0.003(4) C(117) 0.071(8) 0.112(10) 0.121(11) -0.005(7) 0.042(8) 0.024(8) C(121) 0.052(5) 0.045(5) 0.057(6) -0.003(3) 0.017(4) 0.009(4) C(122) 0.081(7) 0.074(7) 0.065(7) 0.012(5) 0.043(6) 0.017(5) C(123) 0.088(8) 0.068(7) 0.085(8) 0.023(5) 0.042(7) 0.028(5) C(124) 0.059(6) 0.058(6) 0.066(7) 0.007(4) 0.025(5) -0.001(4) C(125) 0.058(6) 0.060(6) 0.055(6) -0.004(4) 0.019(5) -0.003(4) C(126) 0.057(6) 0.048(5) 0.049(5) 0.001(4) 0.020(4) 0.003(4) C(127) 0.103(10) 0.096(9) 0.099(10) 0.030(7) 0.045(8) -0.013(7) C(131) 0.052(5) 0.051(5) 0.039(5) 0.002(4) 0.009(4) 0.002(3) C(132) 0.063(6) 0.073(6) 0.044(5) -0.006(5) 0.011(5) 0.005(4) C(133) 0.072(7) 0.078(7) 0.077(8) -0.012(5) 0.019(6) 0.008(5) C(134) 0.069(6) 0.059(6) 0.047(5) 0.006(4) 0.012(5) -0.007(4) C(135) 0.071(7) 0.093(7) 0.039(5) -0.007(5) 0.012(5) 0.008(5) C(136) 0.069(7) 0.076(7) 0.050(6) -0.019(5) 0.012(5) 0.003(5) C(137) 0.104(10) 0.106(9) 0.054(7) -0.001(7) 0.014(6) -0.014(6) C(211) 0.051(5) 0.045(5) 0.046(5) -0.003(3) 0.015(4) 0.003(3) C(212) 0.054(6) 0.058(5) 0.057(6) 0.004(4) 0.021(5) 0.006(4) C(213) 0.060(6) 0.057(5) 0.055(6) -0.003(4) 0.022(5) 0.007(4) C(214) 0.062(6) 0.051(5) 0.053(5) 0.007(4) 0.019(5) 0.003(4) C(215) 0.054(5) 0.058(5) 0.057(6) 0.007(4) 0.025(5) 0.005(4) C(216) 0.055(6) 0.047(5) 0.061(6) 0.000(4) 0.025(5) 0.009(4) C(217) 0.126(11) 0.086(8) 0.081(8) 0.045(7) 0.055(8) 0.033(6) C(221) 0.053(5) 0.047(5) 0.043(5) -0.002(4) 0.012(4) 0.002(3) C(222) 0.064(6) 0.067(6) 0.059(6) 0.013(5) 0.006(5) -0.012(5) C(223) 0.074(7) 0.104(8) 0.051(6) 0.019(6) 0.012(6) -0.027(5) C(224) 0.062(6) 0.090(7) 0.046(6) -0.007(5) 0.009(5) -0.013(5) C(225) 0.037(5) 0.083(7) 0.055(6) 0.000(4) 0.013(4) 0.002(4) C(226) 0.046(5) 0.069(6) 0.050(6) 0.006(4) 0.015(4) -0.005(4) C(227) 0.069(8) 0.176(14) 0.047(7) 0.006(8) -0.019(6) -0.016(7) C(231) 0.046(5) 0.051(5) 0.050(5) 0.002(3) 0.019(4) -0.005(4) C(232) 0.058(6) 0.067(6) 0.065(6) -0.004(4) 0.031(5) 0.000(4) C(233) 0.080(8) 0.088(8) 0.072(7) 0.007(6) 0.047(6) -0.006(5) C(234) 0.055(6) 0.080(7) 0.087(8) 0.000(5) 0.040(6) 0.011(6) C(235) 0.086(8) 0.066(6) 0.069(7) -0.011(5) 0.031(6) -0.005(5) C(236) 0.067(7) 0.064(6) 0.067(7) -0.003(5) 0.031(6) -0.001(5) C(237) 0.125(13) 0.132(13) 0.172(17) 0.002(9) 0.110(13) -0.013(11) C(902) 0.24(3) 0.42(4) 0.23(3) -0.13(3) 0.21(2) -0.08(2) # 10. MOLECULAR GEOMETRY _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Re(1) Re(4) 1.376(6) ? Re(1) Re(3) 1.840(6) ? Re(1) O(1) 1.943(5) ? Re(1) O(2) 1.995(5) ? Re(1) Re(2) 2.2726(5) ? Re(1) Cl(1) 2.350(2) ? Re(1) P(1) 2.521(2) ? Re(1) Re(2) 2.5388(5) ? Re(1) Re(3) 2.857(6) ? Re(1) Re(4) 3.123(6) ? Re(2) Re(3) 1.364(6) ? Re(2) Re(4) 1.789(6) ? Re(2) O(1) 1.960(5) ? Re(2) O(2) 1.988(5) ? Re(2) Cl(2) 2.359(2) ? Re(2) P(2) 2.524(2) ? Re(2) Re(1) 2.5389(5) ? Re(2) Re(4) 2.903(6) ? Re(2) Re(3) 3.109(6) ? Re(3) O(2) 1.770(8) ? Re(3) O(1) 2.199(8) ? Re(3) Re(4) 2.275(8) ? Re(3) Cl(2) 2.440(6) ? Re(3) Re(4) 2.528(8) ? Re(3) P(1) 2.798(7) ? Re(3) Re(1) 2.857(6) ? Re(3) Re(2) 3.109(6) ? Re(4) O(2) 1.846(8) ? Re(4) O(1) 2.210(8) ? Re(4) Cl(1) 2.434(6) ? Re(4) Re(3) 2.528(8) ? Re(4) P(2) 2.706(6) ? Re(4) Re(2) 2.903(6) ? Re(4) Re(1) 3.123(6) ? P(1) C(121) 1.827(9) ? P(1) C(131) 1.829(8) ? P(1) C(111) 1.835(9) ? P(2) C(211) 1.813(8) ? P(2) C(221) 1.817(8) ? P(2) C(231) 1.820(9) ? O(1) Re(2) 1.960(5) ? O(1) Re(4) 2.210(8) ? O(2) Re(3) 1.770(8) ? O(2) Re(2) 1.988(5) ? O(117) C(117) 1.398(14) ? O(117) C(114) 1.400(12) ? O(127) C(124) 1.367(10) ? O(127) C(127) 1.422(13) ? O(137) C(134) 1.363(11) ? O(137) C(137) 1.411(13) ? O(217) C(214) 1.359(10) ? O(217) C(217) 1.446(12) ? O(227) C(224) 1.364(11) ? O(227) C(227) 1.431(13) ? O(237) C(237) 1.366(14) ? O(237) C(234) 1.385(12) ? C(111) C(116) 1.367(12) ? C(111) C(112) 1.397(12) ? C(112) C(113) 1.377(14) ? C(113) C(114) 1.376(14) ? C(114) C(115) 1.402(14) ? C(115) C(116) 1.379(13) ? C(121) C(126) 1.362(12) ? C(121) C(122) 1.413(12) ? C(122) C(123) 1.379(13) ? C(123) C(124) 1.366(14) ? C(124) C(125) 1.389(12) ? C(125) C(126) 1.360(12) ? C(131) C(132) 1.367(12) ? C(131) C(136) 1.405(12) ? C(132) C(133) 1.370(14) ? C(133) C(134) 1.384(14) ? C(134) C(135) 1.383(13) ? C(135) C(136) 1.388(12) ? C(211) C(212) 1.400(11) ? C(211) C(216) 1.410(12) ? C(212) C(213) 1.386(11) ? C(213) C(214) 1.404(12) ? C(214) C(215) 1.382(12) ? C(215) C(216) 1.367(11) ? C(221) C(226) 1.386(11) ? C(221) C(222) 1.402(12) ? C(222) C(223) 1.382(13) ? C(223) C(224) 1.407(14) ? C(224) C(225) 1.396(13) ? C(225) C(226) 1.370(12) ? C(231) C(236) 1.377(12) ? C(231) C(232) 1.390(12) ? C(232) C(233) 1.412(13) ? C(233) C(234) 1.359(14) ? C(234) C(235) 1.387(15) ? C(235) C(236) 1.366(14) ? O(901) C(902) 1.403(19) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Re(4) Re(1) Re(3) 88.8(3) ? Re(4) Re(1) O(1) 134.2(3) ? Re(3) Re(1) O(1) 71.0(2) ? Re(4) Re(1) O(2) 63.3(3) ? Re(3) Re(1) O(2) 126.7(2) ? O(1) Re(1) O(2) 96.0(2) ? Re(4) Re(1) Re(2) 51.9(2) ? Re(3) Re(1) Re(2) 36.89(18) ? O(1) Re(1) Re(2) 99.50(17) ? O(2) Re(1) Re(2) 101.77(17) ? Re(4) Re(1) Cl(1) 76.7(3) ? Re(3) Re(1) Cl(1) 131.86(18) ? O(1) Re(1) Cl(1) 146.48(17) ? O(2) Re(1) Cl(1) 87.12(16) ? Re(2) Re(1) Cl(1) 112.55(6) ? Re(4) Re(1) P(1) 139.8(3) ? Re(3) Re(1) P(1) 78.11(19) ? O(1) Re(1) P(1) 77.08(15) ? O(2) Re(1) P(1) 151.08(18) ? Re(2) Re(1) P(1) 107.04(6) ? Cl(1) Re(1) P(1) 84.16(7) ? Re(4) Re(1) Re(2) 90.7(2) ? Re(3) Re(1) Re(2) 88.98(18) ? O(1) Re(1) Re(2) 49.71(14) ? O(2) Re(1) Re(2) 50.29(15) ? Re(2) Re(1) Re(2) 89.901(16) ? Cl(1) Re(1) Re(2) 135.92(6) ? P(1) Re(1) Re(2) 126.38(5) ? Re(4) Re(1) Re(3) 62.2(3) ? Re(3) Re(1) Re(3) 89.5(2) ? O(1) Re(1) Re(3) 76.47(18) ? O(2) Re(1) Re(3) 37.78(19) ? Re(2) Re(1) Re(3) 73.62(13) ? Cl(1) Re(1) Re(3) 120.92(12) ? P(1) Re(1) Re(3) 153.25(12) ? Re(2) Re(1) Re(3) 28.52(11) ? Re(4) Re(1) Re(4) 90.1(3) ? Re(3) Re(1) Re(4) 54.0(2) ? O(1) Re(1) Re(4) 44.56(19) ? O(2) Re(1) Re(4) 80.04(18) ? Re(2) Re(1) Re(4) 62.78(11) ? Cl(1) Re(1) Re(4) 164.73(11) ? P(1) Re(1) Re(4) 111.04(11) ? Re(2) Re(1) Re(4) 34.95(11) ? Re(3) Re(1) Re(4) 44.44(15) ? Re(3) Re(2) Re(4) 91.3(3) ? Re(3) Re(2) O(1) 132.9(3) ? Re(4) Re(2) O(1) 72.1(3) ? Re(3) Re(2) O(2) 60.4(3) ? Re(4) Re(2) O(2) 128.4(2) ? O(1) Re(2) O(2) 95.7(2) ? Re(3) Re(2) Re(1) 54.0(2) ? Re(4) Re(2) Re(1) 37.27(18) ? O(1) Re(2) Re(1) 99.55(16) ? O(2) Re(2) Re(1) 101.94(17) ? Re(3) Re(2) Cl(2) 76.8(2) ? Re(4) Re(2) Cl(2) 130.0(2) ? O(1) Re(2) Cl(2) 146.77(17) ? O(2) Re(2) Cl(2) 87.30(15) ? Re(1) Re(2) Cl(2) 112.23(6) ? Re(3) Re(2) P(2) 141.6(2) ? Re(4) Re(2) P(2) 75.60(19) ? O(1) Re(2) P(2) 77.66(15) ? O(2) Re(2) P(2) 152.26(18) ? Re(1) Re(2) P(2) 105.70(5) ? Cl(2) Re(2) P(2) 84.41(7) ? Re(3) Re(2) Re(1) 88.8(2) ? Re(4) Re(2) Re(1) 90.68(19) ? O(1) Re(2) Re(1) 49.14(14) ? O(2) Re(2) Re(1) 50.51(14) ? Re(1) Re(2) Re(1) 90.099(16) ? Cl(2) Re(2) Re(1) 136.34(6) ? P(2) Re(2) Re(1) 126.52(5) ? Re(3) Re(2) Re(4) 60.5(3) ? Re(4) Re(2) Re(4) 90.2(2) ? O(1) Re(2) Re(4) 75.38(18) ? O(2) Re(2) Re(4) 38.98(19) ? Re(1) Re(2) Re(4) 73.10(12) ? Cl(2) Re(2) Re(4) 122.19(12) ? P(2) Re(2) Re(4) 152.33(12) ? Re(1) Re(2) Re(4) 28.29(11) ? Re(3) Re(2) Re(3) 89.6(3) ? Re(4) Re(2) Re(3) 54.4(2) ? O(1) Re(2) Re(3) 44.64(19) ? O(2) Re(2) Re(3) 81.31(18) ? Re(1) Re(2) Re(3) 61.84(12) ? Cl(2) Re(2) Re(3) 165.38(11) ? P(2) Re(2) Re(3) 109.86(11) ? Re(1) Re(2) Re(3) 36.28(11) ? Re(4) Re(2) Re(3) 44.30(15) ? Re(2) Re(3) O(2) 77.6(3) ? Re(2) Re(3) Re(1) 89.1(3) ? O(2) Re(3) Re(1) 133.4(4) ? Re(2) Re(3) O(1) 128.1(4) ? O(2) Re(3) O(1) 97.8(3) ? Re(1) Re(3) O(1) 56.7(2) ? Re(2) Re(3) Re(4) 51.9(2) ? O(2) Re(3) Re(4) 114.0(4) ? Re(1) Re(3) Re(4) 37.22(19) ? O(1) Re(3) Re(4) 86.5(3) ? Re(2) Re(3) Cl(2) 70.2(3) ? O(2) Re(3) Cl(2) 89.9(3) ? Re(1) Re(3) Cl(2) 127.3(3) ? O(1) Re(3) Cl(2) 161.2(3) ? Re(4) Re(3) Cl(2) 106.0(3) ? Re(2) Re(3) Re(4) 91.5(3) ? O(2) Re(3) Re(4) 46.9(3) ? Re(1) Re(3) Re(4) 89.9(3) ? O(1) Re(3) Re(4) 55.2(2) ? Re(4) Re(3) Re(4) 90.5(3) ? Cl(2) Re(3) Re(4) 136.5(3) ? Re(2) Re(3) P(1) 132.8(3) ? O(2) Re(3) P(1) 149.5(3) ? Re(1) Re(3) P(1) 61.84(18) ? O(1) Re(3) P(1) 67.4(2) ? Re(4) Re(3) P(1) 92.4(3) ? Cl(2) Re(3) P(1) 97.5(2) ? Re(4) Re(3) P(1) 122.2(3) ? Re(2) Re(3) Re(1) 62.7(2) ? O(2) Re(3) Re(1) 43.7(2) ? Re(1) Re(3) Re(1) 90.5(2) ? O(1) Re(3) Re(1) 78.5(2) ? Re(4) Re(3) Re(1) 74.0(2) ? Cl(2) Re(3) Re(1) 118.1(2) ? Re(4) Re(3) Re(1) 28.79(14) ? P(1) Re(3) Re(1) 144.1(2) ? Re(2) Re(3) Re(2) 90.4(3) ? O(2) Re(3) Re(2) 80.6(3) ? Re(1) Re(3) Re(2) 54.74(15) ? O(1) Re(3) Re(2) 38.78(16) ? Re(4) Re(3) Re(2) 63.0(2) ? Cl(2) Re(3) Re(2) 160.0(3) ? Re(4) Re(3) Re(2) 35.14(15) ? P(1) Re(3) Re(2) 99.60(19) ? Re(1) Re(3) Re(2) 44.54(8) ? Re(1) Re(4) Re(2) 90.8(3) ? Re(1) Re(4) O(2) 74.9(3) ? Re(2) Re(4) O(2) 131.6(4) ? Re(1) Re(4) O(1) 127.6(4) ? Re(2) Re(4) O(1) 57.5(2) ? O(2) Re(4) O(1) 95.2(3) ? Re(1) Re(4) Re(3) 54.0(2) ? Re(2) Re(4) Re(3) 36.8(2) ? O(2) Re(4) Re(3) 112.2(3) ? O(1) Re(4) Re(3) 85.9(3) ? Re(1) Re(4) Cl(1) 70.0(2) ? Re(2) Re(4) Cl(1) 130.5(3) ? O(2) Re(4) Cl(1) 88.1(3) ? O(1) Re(4) Cl(1) 162.4(3) ? Re(3) Re(4) Cl(1) 108.9(3) ? Re(1) Re(4) Re(3) 89.0(3) ? Re(2) Re(4) Re(3) 90.5(3) ? O(2) Re(4) Re(3) 44.4(3) ? O(1) Re(4) Re(3) 54.8(2) ? Re(3) Re(4) Re(3) 89.5(3) ? Cl(1) Re(4) Re(3) 132.2(3) ? Re(1) Re(4) P(2) 136.7(3) ? Re(2) Re(4) P(2) 64.58(19) ? O(2) Re(4) P(2) 148.1(3) ? O(1) Re(4) P(2) 69.9(2) ? Re(3) Re(4) P(2) 95.3(3) ? Cl(1) Re(4) P(2) 98.5(2) ? Re(3) Re(4) P(2) 124.0(3) ? Re(1) Re(4) Re(2) 61.0(2) ? Re(2) Re(4) Re(2) 89.8(2) ? O(2) Re(4) Re(2) 42.7(2) ? O(1) Re(4) Re(2) 76.9(2) ? Re(3) Re(4) Re(2) 72.7(2) ? Cl(1) Re(4) Re(2) 116.0(2) ? Re(3) Re(4) Re(2) 28.02(15) ? P(2) Re(4) Re(2) 145.4(2) ? Re(1) Re(4) Re(1) 89.9(3) ? Re(2) Re(4) Re(1) 54.37(15) ? O(2) Re(4) Re(1) 79.1(3) ? O(1) Re(4) Re(1) 38.10(16) ? Re(3) Re(4) Re(1) 61.6(2) ? Cl(1) Re(4) Re(1) 158.5(2) ? Re(3) Re(4) Re(1) 36.09(15) ? P(2) Re(4) Re(1) 101.47(19) ? Re(2) Re(4) Re(1) 44.12(8) ? Re(1) Cl(1) Re(4) 33.37(13) ? Re(2) Cl(2) Re(3) 32.98(14) ? C(121) P(1) C(131) 103.3(4) ? C(121) P(1) C(111) 104.7(4) ? C(131) P(1) C(111) 105.0(4) ? C(121) P(1) Re(1) 120.6(3) ? C(131) P(1) Re(1) 119.8(3) ? C(111) P(1) Re(1) 101.4(3) ? C(121) P(1) Re(3) 83.3(3) ? C(131) P(1) Re(3) 122.7(3) ? C(111) P(1) Re(3) 128.6(3) ? Re(1) P(1) Re(3) 40.05(12) ? C(211) P(2) C(221) 106.3(4) ? C(211) P(2) C(231) 103.4(4) ? C(221) P(2) C(231) 101.1(4) ? C(211) P(2) Re(2) 113.9(3) ? C(221) P(2) Re(2) 123.5(3) ? C(231) P(2) Re(2) 106.2(3) ? C(211) P(2) Re(4) 85.4(3) ? C(221) P(2) Re(4) 111.1(3) ? C(231) P(2) Re(4) 142.8(3) ? Re(2) P(2) Re(4) 39.82(13) ? Re(1) O(1) Re(2) 81.15(19) ? Re(1) O(1) Re(3) 52.30(19) ? Re(2) O(1) Re(3) 96.6(3) ? Re(1) O(1) Re(4) 97.3(3) ? Re(2) O(1) Re(4) 50.39(19) ? Re(3) O(1) Re(4) 70.0(3) ? Re(3) O(2) Re(4) 88.7(4) ? Re(3) O(2) Re(2) 42.1(2) ? Re(4) O(2) Re(2) 98.4(3) ? Re(3) O(2) Re(1) 98.5(3) ? Re(4) O(2) Re(1) 41.8(2) ? Re(2) O(2) Re(1) 79.19(19) ? C(117) O(117) C(114) 118.6(9) ? C(124) O(127) C(127) 118.5(8) ? C(134) O(137) C(137) 117.7(9) ? C(214) O(217) C(217) 116.6(8) ? C(224) O(227) C(227) 117.1(9) ? C(237) O(237) C(234) 116.5(10) ? C(116) C(111) C(112) 119.7(9) ? C(116) C(111) P(1) 119.4(7) ? C(112) C(111) P(1) 120.6(7) ? C(113) C(112) C(111) 119.8(9) ? C(114) C(113) C(112) 120.5(10) ? C(113) C(114) O(117) 116.1(10) ? C(113) C(114) C(115) 119.5(10) ? O(117) C(114) C(115) 124.4(10) ? C(116) C(115) C(114) 119.5(9) ? C(111) C(116) C(115) 120.9(9) ? C(126) C(121) C(122) 118.2(8) ? C(126) C(121) P(1) 122.8(6) ? C(122) C(121) P(1) 119.0(8) ? C(123) C(122) C(121) 120.1(10) ? C(124) C(123) C(122) 120.5(9) ? C(123) C(124) O(127) 115.3(9) ? C(123) C(124) C(125) 118.9(9) ? O(127) C(124) C(125) 125.8(9) ? C(126) C(125) C(124) 120.9(9) ? C(125) C(126) C(121) 121.3(8) ? C(132) C(131) C(136) 118.7(8) ? C(132) C(131) P(1) 120.8(7) ? C(136) C(131) P(1) 120.4(7) ? C(131) C(132) C(133) 121.2(9) ? C(132) C(133) C(134) 120.8(10) ? O(137) C(134) C(135) 124.3(9) ? O(137) C(134) C(133) 116.7(10) ? C(135) C(134) C(133) 119.0(9) ? C(134) C(135) C(136) 120.2(9) ? C(135) C(136) C(131) 120.0(9) ? C(212) C(211) C(216) 118.5(8) ? C(212) C(211) P(2) 120.3(7) ? C(216) C(211) P(2) 121.1(6) ? C(213) C(212) C(211) 120.7(9) ? C(212) C(213) C(214) 120.0(8) ? O(217) C(214) C(215) 116.7(9) ? O(217) C(214) C(213) 124.3(8) ? C(215) C(214) C(213) 118.9(8) ? C(216) C(215) C(214) 121.6(9) ? C(215) C(216) C(211) 120.2(8) ? C(226) C(221) C(222) 116.8(8) ? C(226) C(221) P(2) 119.7(7) ? C(222) C(221) P(2) 123.4(7) ? C(223) C(222) C(221) 121.6(9) ? C(222) C(223) C(224) 119.9(9) ? O(227) C(224) C(225) 124.2(9) ? O(227) C(224) C(223) 116.8(9) ? C(225) C(224) C(223) 118.9(9) ? C(226) C(225) C(224) 119.5(9) ? C(225) C(226) C(221) 123.3(9) ? C(236) C(231) C(232) 117.7(9) ? C(236) C(231) P(2) 121.4(7) ? C(232) C(231) P(2) 120.9(7) ? C(231) C(232) C(233) 120.1(9) ? C(234) C(233) C(232) 120.4(10) ? C(233) C(234) O(237) 125.3(11) ? C(233) C(234) C(235) 119.4(10) ? O(237) C(234) C(235) 115.3(10) ? C(236) C(235) C(234) 120.0(10) ? C(235) C(236) C(231) 122.4(10) ?