Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _audit_creation_date '2001-09-3' _journal_coden_Cambridge 186 loop_ _publ_author_name ' Hiroko Kato ' ' Hidetake Seino ' ' Yasushi Mizobe ' ' Masanobu Hidai ' _publ_contact_author_name 'Dr Yasushi Mizobe' _publ_contact_author_address ; Institute of Industrial Science The University of Tokyo Komaba Meguro-ku Tokyo 153-8505 JAPAN ; #============================================================================== # SUBMISSION DETAILS _publ_contact_author_email 'ymizobe@iis.u-tokyo.ac.jp' _publ_contact_author_fax '+81-3-5452-6361' _publ_contact_author_phone '+81-3-5452-6360' _publ_requested_journal 'J. Chem. Soc., Dalton Trans.' # TITLE AND AUTHOR LIST _publ_section_title ; Syntheses and rectivities of hydrosulfido- or sulfido-bridged heterobimetallic complexes containing Group 6 and Group 9 metals ; data_[Cp2Mo(mu-SH)IrH2(PPh3)2][BPh4]_(4') _database_code_CSD 170943 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Apr 27 19:08:01 2001' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1388.39 _chemical_formula_analytical ? _chemical_formula_sum 'C73 H70 B Ir Mo O P2 S2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 12.467(3) _cell_length_b 13.079(5) _cell_length_c 21.467(2) _cell_angle_alpha 92.13(2) _cell_angle_beta 101.12(1) _cell_angle_gamma 112.40(2) _cell_volume 3151(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17.4 _cell_measurement_theta_max 18.9 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'palegrn' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1404.00 _exptl_absorpt_coefficient_mu 2.475 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.785 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.47 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -2 -3 1 -2 -3 2 0 -3 _diffrn_reflns_number 11702 _reflns_number_total 11166 _reflns_number_gt 7887 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_av_sigmaI/netI 0.068 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.01184 _diffrn_orient_matrix_UB_12 -0.00933 _diffrn_orient_matrix_UB_13 -0.04761 _diffrn_orient_matrix_UB_21 0.08700 _diffrn_orient_matrix_UB_22 0.04431 _diffrn_orient_matrix_UB_23 0.00415 _diffrn_orient_matrix_UB_31 0.01470 _diffrn_orient_matrix_UB_32 -0.06994 _diffrn_orient_matrix_UB_33 0.00203 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mo' 'Mo' -1.683 0.686 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir Ir 0.05580(2) 0.26345(2) 0.13639(1) 0.03624(7) Uani 1.00 d . . . Mo Mo 0.14526(6) 0.21117(6) 0.31235(3) 0.0574(2) Uani 1.00 d . . . S(1) S 0.1572(1) 0.3660(1) 0.24377(9) 0.0524(5) Uani 1.00 d . . . S(2) S 0.0252(1) 0.1081(1) 0.20252(9) 0.0494(5) Uani 1.00 d . . . P(1) P -0.1330(1) 0.2604(1) 0.12275(8) 0.0405(5) Uani 1.00 d . . . P(2) P 0.2149(1) 0.2656(1) 0.09585(8) 0.0382(4) Uani 1.00 d . . . O(1) O 0.683(2) 0.116(2) 0.318(1) 0.230(10) Uiso 0.50 d P . . O(2) O 0.575(3) 0.174(4) 0.307(2) 0.34(1) Uiso 0.50 d P . . C(1) C -0.0185(7) 0.2347(7) 0.3261(4) 0.074(2) Uani 1.00 d . . . C(2) C 0.0792(9) 0.3058(7) 0.3757(4) 0.087(3) Uani 1.00 d . . . C(3) C 0.1169(10) 0.237(1) 0.4131(4) 0.101(3) Uani 1.00 d . . . C(4) C 0.044(1) 0.1235(9) 0.3897(5) 0.102(4) Uani 1.00 d . . . C(5) C -0.0397(8) 0.1233(7) 0.3378(4) 0.084(2) Uani 1.00 d . . . C(6) C 0.3211(7) 0.2484(9) 0.2803(4) 0.080(3) Uani 1.00 d . . . C(7) C 0.3459(7) 0.2984(9) 0.3434(5) 0.097(3) Uani 1.00 d . . . C(8) C 0.3078(10) 0.209(1) 0.3789(4) 0.117(4) Uani 1.00 d . . . C(9) C 0.2604(9) 0.1098(9) 0.3377(6) 0.107(4) Uani 1.00 d . . . C(10) C 0.2717(8) 0.1361(10) 0.2768(5) 0.105(3) Uani 1.00 d . . . C(11) C -0.2493(5) 0.1199(5) 0.1185(3) 0.042(1) Uani 1.00 d . . . C(12) C -0.3062(6) 0.0536(6) 0.0613(4) 0.064(2) Uani 1.00 d . . . C(13) C -0.3846(8) -0.0551(7) 0.0611(5) 0.087(3) Uani 1.00 d . . . C(14) C -0.4065(7) -0.0956(7) 0.1163(5) 0.082(3) Uani 1.00 d . . . C(15) C -0.3520(7) -0.0335(7) 0.1756(4) 0.074(2) Uani 1.00 d . . . C(16) C -0.2713(6) 0.0772(6) 0.1773(3) 0.058(2) Uani 1.00 d . . . C(17) C -0.1630(6) 0.3503(5) 0.1789(3) 0.048(2) Uani 1.00 d . . . C(18) C -0.2683(7) 0.3231(7) 0.1986(4) 0.075(3) Uani 1.00 d . . . C(19) C -0.2860(9) 0.3986(9) 0.2387(5) 0.093(4) Uani 1.00 d . . . C(20) C -0.1981(10) 0.5028(9) 0.2586(4) 0.095(3) Uani 1.00 d . . . C(21) C -0.0935(8) 0.5313(6) 0.2403(4) 0.076(3) Uani 1.00 d . . . C(22) C -0.0751(6) 0.4567(6) 0.2007(3) 0.054(2) Uani 1.00 d . . . C(23) C -0.1857(5) 0.3024(5) 0.0461(3) 0.046(2) Uani 1.00 d . . . C(24) C -0.2954(6) 0.3120(6) 0.0330(4) 0.060(2) Uani 1.00 d . . . C(25) C -0.3379(7) 0.3403(7) -0.0245(4) 0.071(3) Uani 1.00 d . . . C(26) C -0.2747(8) 0.3602(6) -0.0701(4) 0.071(2) Uani 1.00 d . . . C(27) C -0.1670(7) 0.3511(6) -0.0589(4) 0.068(2) Uani 1.00 d . . . C(28) C -0.1225(6) 0.3218(6) -0.0003(3) 0.054(2) Uani 1.00 d . . . C(29) C 0.2560(5) 0.1453(5) 0.1062(3) 0.042(2) Uani 1.00 d . . . C(30) C 0.3713(6) 0.1539(6) 0.1269(4) 0.057(2) Uani 1.00 d . . . C(31) C 0.3948(7) 0.0593(7) 0.1339(5) 0.087(3) Uani 1.00 d . . . C(32) C 0.3042(7) -0.0445(6) 0.1186(4) 0.078(3) Uani 1.00 d . . . C(33) C 0.1886(7) -0.0549(5) 0.0988(4) 0.059(2) Uani 1.00 d . . . C(34) C 0.1650(5) 0.0395(5) 0.0925(3) 0.048(2) Uani 1.00 d . . . C(35) C 0.3595(5) 0.3863(5) 0.1143(3) 0.042(2) Uani 1.00 d . . . C(36) C 0.3886(5) 0.4633(5) 0.1657(3) 0.050(2) Uani 1.00 d . . . C(37) C 0.4981(6) 0.5540(6) 0.1807(4) 0.069(2) Uani 1.00 d . . . C(38) C 0.5770(6) 0.5682(6) 0.1427(4) 0.067(2) Uani 1.00 d . . . C(39) C 0.5474(6) 0.4929(6) 0.0895(4) 0.064(2) Uani 1.00 d . . . C(40) C 0.4386(6) 0.4017(5) 0.0751(3) 0.056(2) Uani 1.00 d . . . C(41) C 0.1799(5) 0.2626(5) 0.0087(3) 0.043(1) Uani 1.00 d . . . C(42) C 0.1632(6) 0.3532(5) -0.0163(3) 0.051(2) Uani 1.00 d . . . C(43) C 0.1354(6) 0.3567(6) -0.0804(4) 0.062(2) Uani 1.00 d . . . C(44) C 0.1202(6) 0.2671(7) -0.1236(4) 0.070(2) Uani 1.00 d . . . C(45) C 0.1373(7) 0.1764(7) -0.0979(4) 0.073(2) Uani 1.00 d . . . C(46) C 0.1660(6) 0.1744(5) -0.0342(4) 0.056(2) Uani 1.00 d . . . C(47) C 0.3200(8) 0.1070(8) 0.5417(4) 0.095(3) Uani 1.00 d . . . C(48) C 0.2010(7) 0.0383(7) 0.5320(4) 0.077(3) Uani 1.00 d . . . C(49) C 0.1460(9) -0.0601(8) 0.4912(5) 0.114(4) Uani 1.00 d . . . C(50) C 0.211(2) -0.097(1) 0.4580(5) 0.132(5) Uani 1.00 d . . . C(51) C 0.328(2) -0.032(2) 0.4630(6) 0.170(7) Uani 1.00 d . . . C(52) C 0.382(1) 0.068(1) 0.5074(6) 0.143(6) Uani 1.00 d . . . C(53) C 0.266(3) 0.220(2) 0.6413(9) 0.068(6) Uani 0.50 d P . . C(54) C 0.280(2) 0.201(1) 0.7047(8) 0.063(5) Uani 0.50 d P . . C(55) C 0.189(2) 0.180(1) 0.7377(7) 0.076(6) Uani 0.50 d P . . C(56) C 0.076(3) 0.179(2) 0.706(2) 0.104(9) Uani 0.50 d P . . C(57) C 0.069(3) 0.207(3) 0.652(2) 0.11(1) Uani 0.50 d P . . C(58) C 0.161(2) 0.225(2) 0.6128(10) 0.093(7) Uani 0.50 d P . . C(59) C 0.409(2) 0.347(2) 0.5674(9) 0.117(6) Uani 0.50 d P . . C(60) C 0.356(2) 0.421(2) 0.569(1) 0.133(10) Uani 0.50 d P . . C(61) C 0.378(3) 0.522(3) 0.538(2) 0.20(2) Uani 0.50 d P . . C(62) C 0.444(3) 0.515(4) 0.495(1) 0.20(1) Uani 0.50 d P . . C(63) C 0.513(3) 0.452(3) 0.495(1) 0.159(9) Uani 0.50 d P . . C(64) C 0.487(3) 0.375(2) 0.526(1) 0.17(1) Uani 0.50 d P . . C(65) C 0.492(1) 0.230(1) 0.6511(6) 0.058(4) Uani 0.50 d P . . C(66) C 0.499(2) 0.134(1) 0.6673(7) 0.074(5) Uani 0.50 d P . . C(67) C 0.595(2) 0.126(2) 0.7129(9) 0.097(6) Uani 0.50 d P . . C(68) C 0.690(2) 0.221(2) 0.7401(9) 0.088(7) Uani 0.50 d P . . C(69) C 0.692(2) 0.324(2) 0.713(1) 0.080(8) Uani 0.50 d P . . C(70) C 0.588(1) 0.324(1) 0.6811(8) 0.070(5) Uani 0.50 d P . . C(71) C 0.169(2) -0.268(1) 0.3625(10) 0.090(6) Uani 0.50 d P . . C(72) C 0.165(2) -0.235(2) 0.303(1) 0.110(8) Uani 0.50 d P . . C(73) C 0.219(2) -0.261(4) 0.2574(10) 0.17(1) Uani 0.50 d P . . C(74) C 0.299(4) -0.301(5) 0.270(2) 0.20(2) Uani 0.50 d P . . C(75) C 0.313(2) -0.338(2) 0.337(1) 0.12(1) Uani 0.50 d P . . C(76) C 0.241(2) -0.324(2) 0.377(1) 0.107(9) Uani 0.50 d P . . C(77) C 0.085(1) -0.338(1) 0.4655(8) 0.073(5) Uani 0.50 d P . . C(78) C 0.027(2) -0.451(2) 0.4415(8) 0.087(6) Uani 0.50 d P . . C(79) C 0.013(3) -0.537(2) 0.479(1) 0.123(10) Uani 0.50 d P . . C(80) C 0.059(3) -0.507(2) 0.546(1) 0.125(10) Uani 0.50 d P . . C(81) C 0.118(2) -0.398(2) 0.574(1) 0.105(8) Uani 0.50 d P . . C(82) C 0.131(2) -0.312(2) 0.5334(9) 0.082(6) Uani 0.50 d P . . C(83) C -0.038(2) -0.247(2) 0.380(1) 0.079(6) Uani 0.50 d P . . C(84) C -0.051(3) -0.172(3) 0.344(2) 0.14(1) Uani 0.50 d P . . C(85) C -0.163(3) -0.181(2) 0.307(1) 0.095(8) Uani 0.50 d P . . C(86) C -0.267(3) -0.252(3) 0.330(2) 0.12(1) Uani 0.50 d P . . C(87) C -0.247(2) -0.313(2) 0.374(1) 0.100(8) Uani 0.50 d P . . C(88) C -0.138(2) -0.315(2) 0.4025(9) 0.080(6) Uani 0.50 d P . . C(89) C 0.584(4) 0.073(4) 0.342(2) 0.22(1) Uiso 0.50 d P . . C(90) C 0.497(3) -0.035(3) 0.320(2) 0.17(1) Uiso 0.50 d P . . C(91) C 0.578(2) 0.167(2) 0.377(1) 0.130(9) Uiso 0.50 d P . . C(92) C 0.601(5) 0.230(5) 0.358(3) 0.392(7) Uiso 0.50 d P . . C(93) C 0.708(4) 0.203(5) 0.375(3) 0.31(1) Uiso 0.50 d P . . C(94) C 0.666(4) 0.330(3) 0.408(2) 0.29(1) Uiso 0.50 d P . . B(1) B 0.374(1) 0.230(2) 0.599(1) 0.075(5) Uani 0.50 d P . . B(2) B 0.101(2) -0.239(2) 0.4180(9) 0.086(6) Uani 0.50 d P . . H(1) H -0.0611 0.2577 0.2918 0.0882 Uiso 1.00 calc . . . H(2) H 0.1119 0.3850 0.3817 0.1046 Uiso 1.00 calc . . . H(3) H 0.1821 0.2622 0.4492 0.1218 Uiso 1.00 calc . . . H(4) H 0.0516 0.0601 0.4068 0.1219 Uiso 1.00 calc . . . H(5) H -0.1022 0.0587 0.3134 0.1006 Uiso 1.00 calc . . . H(6) H 0.3369 0.2884 0.2448 0.0960 Uiso 1.00 calc . . . H(7) H 0.3807 0.3756 0.3586 0.1161 Uiso 1.00 calc . . . H(8) H 0.3137 0.2143 0.4238 0.1400 Uiso 1.00 calc . . . H(9) H 0.2260 0.0369 0.3494 0.1278 Uiso 1.00 calc . . . H(10) H 0.2491 0.0848 0.2394 0.1248 Uiso 1.00 calc . . . H(11) H -0.2920 0.0819 0.0222 0.0768 Uiso 1.00 calc . . . H(12) H -0.4234 -0.1018 0.0216 0.1046 Uiso 1.00 calc . . . H(13) H -0.4619 -0.1702 0.1143 0.0980 Uiso 1.00 calc . . . H(14) H -0.3683 -0.0643 0.2138 0.0889 Uiso 1.00 calc . . . H(15) H -0.2320 0.1230 0.2169 0.0692 Uiso 1.00 calc . . . H(16) H -0.3301 0.2514 0.1845 0.0900 Uiso 1.00 calc . . . H(17) H -0.3588 0.3779 0.2522 0.1120 Uiso 1.00 calc . . . H(18) H -0.2107 0.5550 0.2852 0.1139 Uiso 1.00 calc . . . H(19) H -0.0323 0.6031 0.2548 0.0918 Uiso 1.00 calc . . . H(20) H -0.0014 0.4783 0.1881 0.0652 Uiso 1.00 calc . . . H(21) H -0.3414 0.2986 0.0646 0.0718 Uiso 1.00 calc . . . H(22) H -0.4129 0.3461 -0.0322 0.0857 Uiso 1.00 calc . . . H(23) H -0.3046 0.3803 -0.1098 0.0854 Uiso 1.00 calc . . . H(24) H -0.1220 0.3648 -0.0910 0.0818 Uiso 1.00 calc . . . H(25) H -0.0478 0.3154 0.0069 0.0648 Uiso 1.00 calc . . . H(26) H 0.4350 0.2253 0.1363 0.0689 Uiso 1.00 calc . . . H(27) H 0.4743 0.0663 0.1494 0.1041 Uiso 1.00 calc . . . H(28) H 0.3214 -0.1092 0.1218 0.0932 Uiso 1.00 calc . . . H(29) H 0.1253 -0.1265 0.0896 0.0713 Uiso 1.00 calc . . . H(30) H 0.0850 0.0320 0.0784 0.0575 Uiso 1.00 calc . . . H(31) H 0.3332 0.4552 0.1918 0.0598 Uiso 1.00 calc . . . H(32) H 0.5176 0.6058 0.2175 0.0828 Uiso 1.00 calc . . . H(33) H 0.6519 0.6297 0.1529 0.0808 Uiso 1.00 calc . . . H(34) H 0.6017 0.5031 0.0625 0.0763 Uiso 1.00 calc . . . H(35) H 0.4187 0.3501 0.0382 0.0670 Uiso 1.00 calc . . . H(36) H 0.1713 0.4144 0.0122 0.0617 Uiso 1.00 calc . . . H(37) H 0.1263 0.4206 -0.0959 0.0739 Uiso 1.00 calc . . . H(38) H 0.0992 0.2679 -0.1685 0.0838 Uiso 1.00 calc . . . H(39) H 0.1284 0.1144 -0.1261 0.0877 Uiso 1.00 calc . . . H(40) H 0.1769 0.1112 -0.0185 0.0673 Uiso 1.00 calc . . . H(41) H -0.011(5) 0.185(4) 0.072(3) 0.05(1) Uiso 1.00 calc . . . H(42) H 0.078(5) 0.366(5) 0.109(3) 0.07(1) Uiso 1.00 calc . . . H(45) H 0.1537 0.0601 0.5550 0.0921 Uiso 1.00 calc . . . H(46) H 0.0631 -0.1024 0.4860 0.1372 Uiso 1.00 calc . . . H(47) H 0.3733 -0.0523 0.4377 0.2039 Uiso 1.00 calc . . . H(48) H 0.4652 0.1097 0.5134 0.1721 Uiso 1.00 calc . . . H(49) H 0.3548 0.2018 0.7265 0.0751 Uiso 0.50 calc P . . H(50) H 0.2020 0.1668 0.7811 0.0909 Uiso 0.50 calc P . . H(51) H 0.0109 0.1589 0.7266 0.1253 Uiso 0.50 calc P . . H(52) H -0.0013 0.2169 0.6325 0.1327 Uiso 0.50 calc P . . H(53) H 0.1471 0.2393 0.5695 0.1117 Uiso 0.50 calc P . . H(54) H 0.2975 0.4049 0.5946 0.1584 Uiso 0.50 calc P . . H(55) H 0.3542 0.5838 0.5452 0.2284 Uiso 0.50 calc P . . H(56) H 0.4270 0.5420 0.4543 0.2039 Uiso 0.50 calc P . . H(57) H 0.5794 0.4736 0.4755 0.1505 Uiso 0.50 calc P . . H(58) H 0.5199 0.3231 0.5195 0.2146 Uiso 0.50 calc P . . H(59) H 0.4352 0.0663 0.6469 0.0889 Uiso 0.50 calc P . . H(60) H 0.5916 0.0555 0.7241 0.1164 Uiso 0.50 calc P . . H(61) H 0.7519 0.2218 0.7740 0.1053 Uiso 0.50 calc P . . H(62) H 0.7639 0.3875 0.7183 0.0958 Uiso 0.50 calc P . . H(63) H 0.5815 0.3939 0.6791 0.0839 Uiso 0.50 calc P . . H(64) H 0.1217 -0.1899 0.2919 0.1316 Uiso 0.50 calc P . . H(65) H 0.1949 -0.2484 0.2146 0.2014 Uiso 0.50 calc P . . H(66) H 0.3442 -0.3073 0.2404 0.2446 Uiso 0.50 calc P . . H(67) H 0.3689 -0.3702 0.3515 0.1434 Uiso 0.50 calc P . . H(68) H 0.2425 -0.3557 0.4159 0.1279 Uiso 0.50 calc P . . H(69) H -0.0048 -0.4694 0.3967 0.1046 Uiso 0.50 calc P . . H(70) H -0.0250 -0.6127 0.4603 0.1469 Uiso 0.50 calc P . . H(71) H 0.0493 -0.5652 0.5726 0.1496 Uiso 0.50 calc P . . H(72) H 0.1489 -0.3806 0.6188 0.1266 Uiso 0.50 calc P . . H(73) H 0.1707 -0.2361 0.5517 0.0988 Uiso 0.50 calc P . . H(74) H 0.0177 -0.1089 0.3425 0.1624 Uiso 0.50 calc P . . H(75) H -0.1700 -0.1430 0.2701 0.1144 Uiso 0.50 calc P . . H(76) H -0.3436 -0.2533 0.3145 0.1393 Uiso 0.50 calc P . . H(77) H -0.3146 -0.3625 0.3875 0.1196 Uiso 0.50 calc P . . H(78) H -0.1313 -0.3595 0.4356 0.0961 Uiso 0.50 calc P . . 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 Ir 0.0313(1) 0.0337(1) 0.0419(2) 0.01137(10) 0.00706(10) 0.00342(10) Mo 0.0600(4) 0.0650(4) 0.0457(4) 0.0234(3) 0.0097(3) 0.0140(3) S(1) 0.0499(10) 0.0438(10) 0.052(1) 0.0105(8) 0.0023(8) -0.0007(7) S(2) 0.0507(10) 0.0413(9) 0.0506(10) 0.0133(8) 0.0076(8) 0.0099(7) P(1) 0.0347(8) 0.0424(9) 0.045(1) 0.0163(7) 0.0074(7) 0.0046(8) P(2) 0.0317(8) 0.0347(8) 0.045(1) 0.0099(7) 0.0083(7) 0.0038(7) C(1) 0.067(4) 0.087(5) 0.078(6) 0.037(4) 0.030(4) 0.010(4) C(2) 0.114(7) 0.085(7) 0.064(5) 0.033(5) 0.041(4) -0.024(3) C(3) 0.128(9) 0.141(7) 0.048(4) 0.063(6) 0.030(6) 0.012(5) C(4) 0.144(9) 0.123(6) 0.066(6) 0.058(6) 0.068(4) 0.060(5) C(5) 0.087(5) 0.080(5) 0.075(5) 0.003(5) 0.059(4) 0.007(5) C(6) 0.062(5) 0.127(6) 0.075(5) 0.058(5) 0.018(4) 0.040(5) C(7) 0.063(2) 0.124(8) 0.089(5) 0.040(5) -0.018(5) -0.018(5) C(8) 0.106(8) 0.21(1) 0.052(6) 0.093(9) -0.019(4) 0.041(5) C(9) 0.104(8) 0.120(8) 0.144(8) 0.088(6) 0.030(7) 0.080(6) C(10) 0.078(7) 0.124(6) 0.122(7) 0.064(6) -0.008(6) 0.013(7) C(11) 0.032(3) 0.049(3) 0.049(3) 0.019(2) 0.009(3) 0.007(3) C(12) 0.057(4) 0.054(4) 0.065(4) 0.008(3) 0.011(4) -0.013(3) C(13) 0.079(6) 0.052(4) 0.114(7) 0.007(4) 0.026(6) -0.014(5) C(14) 0.065(5) 0.054(5) 0.119(6) 0.014(4) 0.026(5) 0.005(4) C(15) 0.060(5) 0.073(4) 0.099(5) 0.025(3) 0.034(4) 0.043(4) C(16) 0.045(4) 0.071(4) 0.049(4) 0.016(3) 0.006(3) 0.010(4) C(17) 0.057(3) 0.047(3) 0.049(4) 0.034(3) 0.006(3) 0.002(3) C(18) 0.059(4) 0.086(6) 0.096(7) 0.039(4) 0.028(4) 0.017(4) C(19) 0.106(7) 0.113(7) 0.103(8) 0.072(5) 0.061(6) 0.010(5) C(20) 0.131(7) 0.110(6) 0.076(7) 0.084(5) 0.023(6) -0.010(6) C(21) 0.122(6) 0.067(5) 0.050(5) 0.061(5) -0.001(4) -0.015(4) C(22) 0.060(4) 0.050(3) 0.054(5) 0.026(3) 0.004(3) 0.009(3) C(23) 0.040(3) 0.040(4) 0.051(3) 0.016(3) -0.004(2) 0.004(3) C(24) 0.044(3) 0.068(5) 0.072(5) 0.032(4) 0.004(4) 0.003(4) C(25) 0.071(5) 0.069(5) 0.074(5) 0.040(4) -0.010(4) -0.001(4) C(26) 0.090(5) 0.063(5) 0.054(5) 0.043(5) -0.021(3) -0.002(4) C(27) 0.081(5) 0.068(5) 0.051(4) 0.029(4) 0.006(4) 0.011(4) C(28) 0.046(4) 0.055(4) 0.058(4) 0.018(3) 0.008(3) 0.012(4) C(29) 0.041(3) 0.038(2) 0.048(4) 0.018(2) 0.011(3) 0.007(3) C(30) 0.041(3) 0.056(4) 0.073(5) 0.020(3) 0.004(3) 0.009(4) C(31) 0.052(4) 0.064(4) 0.156(9) 0.037(3) 0.017(5) 0.026(5) C(32) 0.076(4) 0.054(4) 0.122(8) 0.040(3) 0.031(5) 0.026(5) C(33) 0.072(4) 0.036(3) 0.076(6) 0.019(3) 0.032(4) 0.011(4) C(34) 0.045(4) 0.040(3) 0.061(5) 0.014(2) 0.021(3) 0.007(3) C(35) 0.039(3) 0.033(3) 0.045(3) 0.008(2) 0.003(2) 0.009(2) C(36) 0.043(3) 0.049(4) 0.047(4) 0.005(3) 0.015(3) 0.001(3) C(37) 0.049(4) 0.055(4) 0.079(6) -0.001(3) 0.008(3) -0.007(4) C(38) 0.036(4) 0.055(4) 0.086(5) -0.006(3) 0.007(3) 0.008(3) C(39) 0.041(3) 0.062(5) 0.082(5) 0.008(3) 0.024(4) 0.016(3) C(40) 0.044(3) 0.049(4) 0.069(5) 0.006(3) 0.025(3) 0.002(4) C(41) 0.031(3) 0.047(3) 0.045(1) 0.009(3) 0.008(3) 0.004(2) C(42) 0.050(4) 0.044(4) 0.056(3) 0.012(3) 0.016(3) 0.009(3) C(43) 0.053(4) 0.072(5) 0.060(3) 0.022(4) 0.012(4) 0.032(3) C(44) 0.044(4) 0.082(5) 0.060(5) 0.001(4) 0.006(4) 0.013(3) C(45) 0.075(5) 0.063(5) 0.060(4) 0.006(4) 0.015(4) -0.013(4) C(46) 0.053(4) 0.046(4) 0.061(4) 0.010(3) 0.017(4) -0.004(3) C(47) 0.069(4) 0.099(7) 0.086(6) 0.015(4) -0.020(4) 0.048(5) C(48) 0.072(4) 0.079(5) 0.069(6) 0.019(4) 0.016(4) -0.005(4) C(49) 0.122(8) 0.067(6) 0.102(8) 0.003(5) -0.018(5) -0.009(4) C(50) 0.26(1) 0.150(10) 0.053(7) 0.16(1) 0.035(9) 0.000(6) C(51) 0.23(1) 0.35(2) 0.069(8) 0.25(1) 0.069(10) 0.061(9) C(52) 0.127(9) 0.30(2) 0.096(9) 0.16(1) 0.067(7) 0.090(9) C(53) 0.09(1) 0.07(1) 0.041(9) 0.03(1) 0.001(9) 0.00(1) C(54) 0.08(1) 0.07(1) 0.038(8) 0.031(9) 0.013(8) -0.014(8) C(55) 0.12(1) 0.10(1) 0.012(8) 0.03(1) 0.033(8) 0.012(8) C(56) 0.07(1) 0.06(1) 0.19(3) 0.01(1) 0.08(1) -0.01(2) C(57) 0.10(2) 0.05(2) 0.19(3) 0.01(1) 0.10(3) -0.02(2) C(58) 0.07(1) 0.08(1) 0.09(1) 0.01(1) -0.016(8) -0.01(1) C(59) 0.18(2) 0.068(10) 0.05(1) 0.04(1) -0.070(7) -0.007(8) C(60) 0.10(2) 0.12(2) 0.16(2) 0.03(1) 0.02(1) 0.06(2) C(61) 0.16(3) 0.14(2) 0.33(4) 0.08(2) 0.06(3) 0.16(3) C(62) 0.29(4) 0.04(3) 0.09(2) -0.04(2) -0.12(2) 0.01(2) C(63) 0.27(3) 0.06(1) 0.02(1) -0.07(2) 0.03(2) -0.023(8) C(64) 0.34(4) 0.06(1) 0.13(2) 0.03(2) 0.16(3) 0.04(1) C(65) 0.077(9) 0.068(7) 0.027(7) 0.022(6) 0.015(6) 0.018(6) C(66) 0.10(1) 0.065(9) 0.048(10) 0.027(9) -0.002(7) 0.010(8) C(67) 0.12(1) 0.08(1) 0.08(1) 0.041(10) -0.037(10) 0.020(10) C(68) 0.13(2) 0.08(1) 0.03(1) 0.02(1) 0.00(1) 0.021(9) C(69) 0.07(1) 0.05(1) 0.10(3) 0.03(1) -0.02(1) -0.02(1) C(70) 0.069(9) 0.066(9) 0.07(1) 0.027(7) 0.005(7) 0.007(8) C(71) 0.08(1) 0.07(1) 0.10(1) -0.004(7) 0.06(1) -0.024(9) C(72) 0.12(2) 0.11(2) 0.12(1) 0.03(1) 0.09(1) 0.02(1) C(73) 0.11(2) 0.27(4) 0.02(1) -0.04(2) 0.02(1) -0.01(2) C(74) 0.10(3) 0.31(6) 0.08(2) -0.05(2) -0.02(2) 0.12(3) C(75) 0.17(2) 0.17(2) 0.06(1) 0.09(2) 0.05(1) 0.03(2) C(76) 0.15(2) 0.11(2) 0.14(2) 0.10(1) 0.10(2) 0.05(1) C(77) 0.07(1) 0.076(8) 0.078(8) 0.038(8) 0.015(8) 0.003(6) C(78) 0.12(2) 0.083(9) 0.05(1) 0.03(1) 0.02(1) -0.005(7) C(79) 0.22(3) 0.09(2) 0.13(2) 0.09(2) 0.11(2) 0.07(1) C(80) 0.22(3) 0.08(1) 0.13(2) 0.08(2) 0.11(2) 0.06(1) C(81) 0.14(2) 0.10(1) 0.09(2) 0.07(1) 0.01(1) 0.031(10) C(82) 0.09(1) 0.11(1) 0.075(8) 0.07(1) 0.022(9) 0.024(9) C(83) 0.10(1) 0.05(1) 0.07(1) 0.017(9) 0.019(9) -0.031(9) C(84) 0.17(3) 0.07(2) 0.12(2) 0.06(2) -0.10(2) -0.03(1) C(85) 0.15(2) 0.07(1) 0.06(2) 0.07(1) -0.03(1) -0.01(1) C(86) 0.07(1) 0.12(3) 0.13(3) 0.05(1) -0.06(2) -0.05(1) C(87) 0.07(1) 0.12(2) 0.10(2) 0.04(1) 0.00(1) -0.05(1) C(88) 0.071(9) 0.08(1) 0.09(1) 0.032(9) 0.007(8) -0.03(1) B(1) 0.045(9) 0.085(10) 0.10(1) 0.029(9) 0.017(6) 0.054(6) B(2) 0.12(1) 0.15(1) 0.06(1) 0.106(10) 0.063(9) 0.064(8) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00017|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0000(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 7887 _refine_ls_number_parameters 906 _refine_ls_number_restraints 9 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0435 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0536 _refine_ls_wR_factor_gt 0.0536 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.881 _refine_ls_shift/su_max 1.7240 _refine_ls_shift/su_mean 0.0410 _refine_diff_density_min -0.87 _refine_diff_density_max 1.04 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir S(1) 2.462(2) 1_555 1_555 yes Ir S(2) 2.474(2) 1_555 1_555 yes Ir P(1) 2.300(2) 1_555 1_555 yes Ir P(2) 2.306(2) 1_555 1_555 yes Mo S(1) 2.523(2) 1_555 1_555 yes Mo S(2) 2.546(2) 1_555 1_555 yes Mo C(1) 2.25(1) 1_555 1_555 yes Mo C(2) 2.27(1) 1_555 1_555 yes Mo C(3) 2.29(1) 1_555 1_555 yes Mo C(4) 2.35(1) 1_555 1_555 yes Mo C(5) 2.335(9) 1_555 1_555 yes Mo C(6) 2.303(10) 1_555 1_555 yes Mo C(7) 2.265(8) 1_555 1_555 yes Mo C(8) 2.26(1) 1_555 1_555 yes Mo C(9) 2.31(1) 1_555 1_555 yes Mo C(10) 2.37(1) 1_555 1_555 yes P(1) C(11) 1.841(6) 1_555 1_555 yes P(1) C(17) 1.839(8) 1_555 1_555 yes P(1) C(23) 1.834(7) 1_555 1_555 yes P(2) C(29) 1.839(8) 1_555 1_555 yes P(2) C(35) 1.846(5) 1_555 1_555 yes P(2) C(41) 1.833(7) 1_555 1_555 yes O(1) C(89) 1.36(6) 1_555 1_555 yes O(2) C(92) 1.21(7) 1_555 1_555 yes C(1) C(2) 1.43(1) 1_555 1_555 yes C(1) C(5) 1.42(1) 1_555 1_555 yes C(2) C(3) 1.38(2) 1_555 1_555 yes C(3) C(4) 1.42(1) 1_555 1_555 yes C(4) C(5) 1.37(1) 1_555 1_555 yes C(6) C(7) 1.40(1) 1_555 1_555 yes C(6) C(10) 1.35(2) 1_555 1_555 yes C(7) C(8) 1.40(2) 1_555 1_555 yes C(8) C(9) 1.39(2) 1_555 1_555 yes C(9) C(10) 1.38(2) 1_555 1_555 yes C(11) C(12) 1.372(9) 1_555 1_555 yes C(11) C(16) 1.43(1) 1_555 1_555 yes C(12) C(13) 1.383(10) 1_555 1_555 yes C(13) C(14) 1.35(2) 1_555 1_555 yes C(14) C(15) 1.38(1) 1_555 1_555 yes C(15) C(16) 1.406(10) 1_555 1_555 yes C(17) C(18) 1.38(1) 1_555 1_555 yes C(17) C(22) 1.396(8) 1_555 1_555 yes C(18) C(19) 1.39(2) 1_555 1_555 yes C(19) C(20) 1.37(1) 1_555 1_555 yes C(20) C(21) 1.35(2) 1_555 1_555 yes C(21) C(22) 1.38(1) 1_555 1_555 yes C(23) C(24) 1.40(1) 1_555 1_555 yes C(23) C(28) 1.36(1) 1_555 1_555 yes C(24) C(25) 1.37(1) 1_555 1_555 yes C(25) C(26) 1.35(1) 1_555 1_555 yes C(26) C(27) 1.37(1) 1_555 1_555 yes C(27) C(28) 1.40(1) 1_555 1_555 yes C(29) C(30) 1.380(10) 1_555 1_555 yes C(29) C(34) 1.391(7) 1_555 1_555 yes C(30) C(31) 1.38(1) 1_555 1_555 yes C(31) C(32) 1.372(9) 1_555 1_555 yes C(32) C(33) 1.37(1) 1_555 1_555 yes C(33) C(34) 1.38(1) 1_555 1_555 yes C(35) C(36) 1.359(9) 1_555 1_555 yes C(35) C(40) 1.38(1) 1_555 1_555 yes C(36) C(37) 1.393(8) 1_555 1_555 yes C(37) C(38) 1.36(1) 1_555 1_555 yes C(38) C(39) 1.37(1) 1_555 1_555 yes C(39) C(40) 1.391(8) 1_555 1_555 yes C(41) C(42) 1.39(1) 1_555 1_555 yes C(41) C(46) 1.38(1) 1_555 1_555 yes C(42) C(43) 1.36(1) 1_555 1_555 yes C(43) C(44) 1.40(1) 1_555 1_555 yes C(44) C(45) 1.40(1) 1_555 1_555 yes C(45) C(46) 1.35(1) 1_555 1_555 yes C(47) C(48) 1.38(1) 1_555 1_555 yes C(47) C(52) 1.37(2) 1_555 1_555 yes C(47) B(1) 1.81(2) 1_555 1_555 yes C(48) C(49) 1.38(1) 1_555 1_555 yes C(49) C(50) 1.38(2) 1_555 1_555 yes C(50) C(51) 1.36(2) 1_555 1_555 yes C(50) B(2) 1.89(2) 1_555 1_555 yes C(51) C(52) 1.44(2) 1_555 1_555 yes C(53) C(54) 1.38(3) 1_555 1_555 yes C(53) C(58) 1.35(4) 1_555 1_555 yes C(53) C(85) 1.80(4) 1_555 2_556 yes C(53) C(86) 0.72(5) 1_555 2_556 yes C(53) C(87) 1.37(4) 1_555 2_556 yes C(53) B(1) 1.72(4) 1_555 1_555 yes C(54) C(55) 1.40(3) 1_555 1_555 yes C(54) C(85) 1.35(4) 1_555 2_556 yes C(54) C(86) 1.06(4) 1_555 2_556 yes C(55) C(56) 1.43(4) 1_555 1_555 yes C(55) C(85) 0.95(3) 1_555 2_556 yes C(56) C(57) 1.24(6) 1_555 1_555 yes C(56) C(84) 1.06(5) 1_555 2_556 yes C(56) C(85) 1.17(5) 1_555 2_556 yes C(57) C(58) 1.50(5) 1_555 1_555 yes C(57) C(83) 0.98(5) 1_555 2_556 yes C(57) C(84) 0.44(5) 1_555 2_556 yes C(57) C(85) 1.49(5) 1_555 2_556 yes C(58) C(83) 1.70(4) 1_555 2_556 yes C(58) C(84) 1.74(5) 1_555 2_556 yes C(58) C(85) 1.84(3) 1_555 2_556 yes C(58) C(86) 1.53(4) 1_555 2_556 yes C(58) C(87) 1.22(3) 1_555 2_556 yes C(58) C(88) 1.35(3) 1_555 2_556 yes C(59) C(60) 1.37(4) 1_555 1_555 yes C(59) C(64) 1.40(4) 1_555 1_555 yes C(59) B(1) 1.64(3) 1_555 1_555 yes C(60) C(61) 1.46(4) 1_555 1_555 yes C(61) C(62) 1.38(6) 1_555 1_555 yes C(61) C(63) 1.60(6) 1_555 2_666 yes C(62) C(62) 1.56(9) 1_555 2_666 yes C(62) C(63) 1.38(7) 1_555 1_555 yes C(62) C(63) 0.54(4) 1_555 2_666 yes C(62) C(64) 1.51(5) 1_555 2_666 yes C(63) C(63) 1.41(10) 1_555 2_666 yes C(63) C(64) 1.19(4) 1_555 1_555 yes C(65) C(66) 1.35(3) 1_555 1_555 yes C(65) C(70) 1.37(2) 1_555 1_555 yes C(65) B(1) 1.66(2) 1_555 1_555 yes C(66) C(67) 1.43(3) 1_555 1_555 yes C(66) C(90) 1.35(5) 1_555 2_656 yes C(67) C(68) 1.37(2) 1_555 1_555 yes C(67) C(90) 1.35(3) 1_555 2_656 yes C(68) C(69) 1.48(4) 1_555 1_555 yes C(68) C(73) 1.04(4) 1_555 2_656 yes C(68) C(74) 1.03(6) 1_555 2_656 yes C(69) C(70) 1.34(3) 1_555 1_555 yes C(69) C(73) 1.67(5) 1_555 2_656 yes C(69) C(74) 0.51(6) 1_555 2_656 yes C(69) C(75) 1.10(4) 1_555 2_656 yes C(70) C(74) 1.72(5) 1_555 2_656 yes C(70) C(75) 1.31(4) 1_555 2_656 yes C(71) C(72) 1.36(3) 1_555 1_555 yes C(71) C(76) 1.36(3) 1_555 1_555 yes C(71) B(2) 1.70(3) 1_555 1_555 yes C(72) C(73) 1.39(4) 1_555 1_555 yes C(73) C(74) 1.28(7) 1_555 1_555 yes C(74) C(75) 1.55(5) 1_555 1_555 yes C(75) C(76) 1.40(4) 1_555 1_555 yes C(77) C(78) 1.40(2) 1_555 1_555 yes C(77) C(82) 1.44(2) 1_555 1_555 yes C(77) B(2) 1.64(3) 1_555 1_555 yes C(78) C(79) 1.38(3) 1_555 1_555 yes C(78) C(80) 1.10(4) 1_555 2_546 yes C(79) C(79) 1.48(6) 1_555 2_546 yes C(79) C(80) 1.42(4) 1_555 1_555 yes C(79) C(80) 1.29(5) 1_555 2_546 yes C(79) C(81) 1.68(3) 1_555 2_546 yes C(80) C(81) 1.38(3) 1_555 1_555 yes C(81) C(82) 1.43(3) 1_555 1_555 yes C(83) C(84) 1.31(5) 1_555 1_555 yes C(83) C(88) 1.41(3) 1_555 1_555 yes C(83) B(2) 1.73(4) 1_555 1_555 yes C(84) C(85) 1.43(5) 1_555 1_555 yes C(85) C(86) 1.47(4) 1_555 1_555 yes C(86) C(87) 1.30(5) 1_555 1_555 yes C(87) C(88) 1.38(3) 1_555 1_555 yes C(89) C(90) 1.41(5) 1_555 1_555 yes C(89) C(91) 1.45(6) 1_555 1_555 yes C(92) C(93) 1.50(10) 1_555 1_555 yes C(92) C(94) 1.50(7) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ir S(2) 78.96(6) 1_555 1_555 1_555 yes S(1) Ir P(1) 103.76(7) 1_555 1_555 1_555 yes S(1) Ir P(2) 101.34(6) 1_555 1_555 1_555 yes S(1) Ir H(41) 173(2) 1_555 1_555 1_555 no S(1) Ir H(42) 90(2) 1_555 1_555 1_555 no S(2) Ir P(1) 96.67(6) 1_555 1_555 1_555 yes S(2) Ir P(2) 101.97(7) 1_555 1_555 1_555 yes S(2) Ir H(41) 94(2) 1_555 1_555 1_555 no S(2) Ir H(42) 169(2) 1_555 1_555 1_555 no P(1) Ir P(2) 151.12(6) 1_555 1_555 1_555 yes P(1) Ir H(41) 77(2) 1_555 1_555 1_555 no P(1) Ir H(42) 82(2) 1_555 1_555 1_555 no P(2) Ir H(41) 79(2) 1_555 1_555 1_555 no P(2) Ir H(42) 83(2) 1_555 1_555 1_555 no H(41) Ir H(42) 95(3) 1_555 1_555 1_555 no S(1) Mo S(2) 76.51(6) 1_555 1_555 1_555 yes S(1) Mo C(1) 81.4(2) 1_555 1_555 1_555 yes S(1) Mo C(2) 83.6(2) 1_555 1_555 1_555 yes S(1) Mo C(3) 116.7(3) 1_555 1_555 1_555 yes S(1) Mo C(4) 139.5(4) 1_555 1_555 1_555 yes S(1) Mo C(5) 114.1(3) 1_555 1_555 1_555 yes S(1) Mo C(6) 76.8(3) 1_555 1_555 1_555 yes S(1) Mo C(7) 85.9(3) 1_555 1_555 1_555 yes S(1) Mo C(8) 121.9(3) 1_555 1_555 1_555 yes S(1) Mo C(9) 133.8(3) 1_555 1_555 1_555 yes S(1) Mo C(10) 102.7(3) 1_555 1_555 1_555 yes S(2) Mo C(1) 87.3(2) 1_555 1_555 1_555 yes S(2) Mo C(2) 123.2(2) 1_555 1_555 1_555 yes S(2) Mo C(3) 139.2(2) 1_555 1_555 1_555 yes S(2) Mo C(4) 108.5(2) 1_555 1_555 1_555 yes S(2) Mo C(5) 81.2(2) 1_555 1_555 1_555 yes S(2) Mo C(6) 91.0(2) 1_555 1_555 1_555 yes S(2) Mo C(7) 126.8(3) 1_555 1_555 1_555 yes S(2) Mo C(8) 133.2(4) 1_555 1_555 1_555 yes S(2) Mo C(9) 99.2(3) 1_555 1_555 1_555 yes S(2) Mo C(10) 76.7(2) 1_555 1_555 1_555 yes C(1) Mo C(2) 36.9(3) 1_555 1_555 1_555 yes C(1) Mo C(3) 59.5(4) 1_555 1_555 1_555 yes C(1) Mo C(4) 59.3(4) 1_555 1_555 1_555 yes C(1) Mo C(5) 36.0(3) 1_555 1_555 1_555 yes C(1) Mo C(6) 157.9(4) 1_555 1_555 1_555 yes C(1) Mo C(7) 139.4(4) 1_555 1_555 1_555 yes C(1) Mo C(8) 134.6(4) 1_555 1_555 1_555 yes C(1) Mo C(9) 144.8(4) 1_555 1_555 1_555 yes C(1) Mo C(10) 161.9(3) 1_555 1_555 1_555 yes C(2) Mo C(3) 35.2(4) 1_555 1_555 1_555 yes C(2) Mo C(4) 59.6(4) 1_555 1_555 1_555 yes C(2) Mo C(5) 59.7(3) 1_555 1_555 1_555 yes C(2) Mo C(6) 135.0(3) 1_555 1_555 1_555 yes C(2) Mo C(7) 103.5(4) 1_555 1_555 1_555 yes C(2) Mo C(8) 102.5(4) 1_555 1_555 1_555 yes C(2) Mo C(9) 130.9(4) 1_555 1_555 1_555 yes C(2) Mo C(10) 160.0(3) 1_555 1_555 1_555 yes C(3) Mo C(4) 35.7(4) 1_555 1_555 1_555 yes C(3) Mo C(5) 58.0(3) 1_555 1_555 1_555 yes C(3) Mo C(6) 128.8(3) 1_555 1_555 1_555 yes C(3) Mo C(7) 93.6(4) 1_555 1_555 1_555 yes C(3) Mo C(8) 75.1(4) 1_555 1_555 1_555 yes C(3) Mo C(9) 96.6(5) 1_555 1_555 1_555 yes C(3) Mo C(10) 130.1(4) 1_555 1_555 1_555 yes C(4) Mo C(5) 34.0(4) 1_555 1_555 1_555 yes C(4) Mo C(6) 141.0(4) 1_555 1_555 1_555 yes C(4) Mo C(7) 116.9(4) 1_555 1_555 1_555 yes C(4) Mo C(8) 84.8(4) 1_555 1_555 1_555 yes C(4) Mo C(9) 86.0(5) 1_555 1_555 1_555 yes C(4) Mo C(10) 117.6(5) 1_555 1_555 1_555 yes C(5) Mo C(6) 164.3(4) 1_555 1_555 1_555 yes C(5) Mo C(7) 150.0(3) 1_555 1_555 1_555 yes C(5) Mo C(8) 118.5(4) 1_555 1_555 1_555 yes C(5) Mo C(9) 110.5(4) 1_555 1_555 1_555 yes C(5) Mo C(10) 130.8(4) 1_555 1_555 1_555 yes C(6) Mo C(7) 35.8(4) 1_555 1_555 1_555 yes C(6) Mo C(8) 58.3(4) 1_555 1_555 1_555 yes C(6) Mo C(9) 57.1(4) 1_555 1_555 1_555 yes C(6) Mo C(10) 33.6(4) 1_555 1_555 1_555 yes C(7) Mo C(8) 36.2(4) 1_555 1_555 1_555 yes C(7) Mo C(9) 59.6(4) 1_555 1_555 1_555 yes C(7) Mo C(10) 58.7(4) 1_555 1_555 1_555 yes C(8) Mo C(9) 35.4(5) 1_555 1_555 1_555 yes C(8) Mo C(10) 58.0(4) 1_555 1_555 1_555 yes C(9) Mo C(10) 34.4(4) 1_555 1_555 1_555 yes Ir S(1) Mo 102.55(6) 1_555 1_555 1_555 yes Ir S(2) Mo 101.58(6) 1_555 1_555 1_555 yes Ir P(1) C(11) 113.7(2) 1_555 1_555 1_555 yes Ir P(1) C(17) 119.3(2) 1_555 1_555 1_555 yes Ir P(1) C(23) 113.9(2) 1_555 1_555 1_555 yes C(11) P(1) C(17) 105.8(3) 1_555 1_555 1_555 yes C(11) P(1) C(23) 101.0(3) 1_555 1_555 1_555 yes C(17) P(1) C(23) 100.9(3) 1_555 1_555 1_555 yes Ir P(2) C(29) 116.8(2) 1_555 1_555 1_555 yes Ir P(2) C(35) 122.1(2) 1_555 1_555 1_555 yes Ir P(2) C(41) 109.9(2) 1_555 1_555 1_555 yes C(29) P(2) C(35) 103.7(3) 1_555 1_555 1_555 yes C(29) P(2) C(41) 102.7(3) 1_555 1_555 1_555 yes C(35) P(2) C(41) 98.6(3) 1_555 1_555 1_555 yes Mo C(1) C(2) 72.3(6) 1_555 1_555 1_555 yes Mo C(1) C(5) 75.3(6) 1_555 1_555 1_555 yes Mo C(1) H(1) 118.0(7) 1_555 1_555 1_555 no C(2) C(1) C(5) 107.0(8) 1_555 1_555 1_555 yes C(2) C(1) H(1) 126.5(9) 1_555 1_555 1_555 no C(5) C(1) H(1) 126.5(7) 1_555 1_555 1_555 no Mo C(2) C(1) 70.8(6) 1_555 1_555 1_555 yes Mo C(2) C(3) 73.3(7) 1_555 1_555 1_555 yes Mo C(2) H(2) 121.0(8) 1_555 1_555 1_555 no C(1) C(2) C(3) 106.7(8) 1_555 1_555 1_555 yes C(1) C(2) H(2) 126(1) 1_555 1_555 1_555 no C(3) C(2) H(2) 126.7(8) 1_555 1_555 1_555 no Mo C(3) C(2) 71.5(6) 1_555 1_555 1_555 yes Mo C(3) C(4) 74.4(6) 1_555 1_555 1_555 yes Mo C(3) H(3) 120.8(9) 1_555 1_555 1_555 no C(2) C(3) C(4) 110.0(8) 1_555 1_555 1_555 yes C(2) C(3) H(3) 124(1) 1_555 1_555 1_555 no C(4) C(3) H(3) 125(1) 1_555 1_555 1_555 no Mo C(4) C(3) 69.9(6) 1_555 1_555 1_555 yes Mo C(4) C(5) 72.4(6) 1_555 1_555 1_555 yes Mo C(4) H(4) 122(1) 1_555 1_555 1_555 no C(3) C(4) C(5) 106(1) 1_555 1_555 1_555 yes C(3) C(4) H(4) 126(1) 1_555 1_555 1_555 no C(5) C(4) H(4) 126.7(9) 1_555 1_555 1_555 no Mo C(5) C(1) 68.6(5) 1_555 1_555 1_555 yes Mo C(5) C(4) 73.6(6) 1_555 1_555 1_555 yes Mo C(5) H(5) 124.1(8) 1_555 1_555 1_555 no C(1) C(5) C(4) 109.4(7) 1_555 1_555 1_555 yes C(1) C(5) H(5) 125.3(9) 1_555 1_555 1_555 no C(4) C(5) H(5) 125(1) 1_555 1_555 1_555 no Mo C(6) C(7) 70.6(5) 1_555 1_555 1_555 yes Mo C(6) C(10) 75.9(6) 1_555 1_555 1_555 yes Mo C(6) H(6) 120.6(8) 1_555 1_555 1_555 no C(7) C(6) C(10) 111.2(9) 1_555 1_555 1_555 yes C(7) C(6) H(6) 124(1) 1_555 1_555 1_555 no C(10) C(6) H(6) 124.5(10) 1_555 1_555 1_555 no Mo C(7) C(6) 73.6(5) 1_555 1_555 1_555 yes Mo C(7) C(8) 71.6(6) 1_555 1_555 1_555 yes Mo C(7) H(7) 119.2(9) 1_555 1_555 1_555 no C(6) C(7) C(8) 104.5(9) 1_555 1_555 1_555 yes C(6) C(7) H(7) 127(1) 1_555 1_555 1_555 no C(8) C(7) H(7) 127(1) 1_555 1_555 1_555 no Mo C(8) C(7) 72.2(6) 1_555 1_555 1_555 yes Mo C(8) C(9) 74.2(7) 1_555 1_555 1_555 yes Mo C(8) H(8) 119(1) 1_555 1_555 1_555 no C(7) C(8) C(9) 108.8(9) 1_555 1_555 1_555 yes C(7) C(8) H(8) 125(1) 1_555 1_555 1_555 no C(9) C(8) H(8) 125(1) 1_555 1_555 1_555 no Mo C(9) C(8) 70.3(8) 1_555 1_555 1_555 yes Mo C(9) C(10) 75.3(8) 1_555 1_555 1_555 yes Mo C(9) H(9) 120.0(9) 1_555 1_555 1_555 no C(8) C(9) C(10) 108(1) 1_555 1_555 1_555 yes C(8) C(9) H(9) 125(1) 1_555 1_555 1_555 no C(10) C(9) H(9) 125(1) 1_555 1_555 1_555 no Mo C(10) C(6) 70.5(7) 1_555 1_555 1_555 yes Mo C(10) C(9) 70.3(8) 1_555 1_555 1_555 yes Mo C(10) H(10) 124.6(8) 1_555 1_555 1_555 no C(6) C(10) C(9) 107.3(10) 1_555 1_555 1_555 yes C(6) C(10) H(10) 126(1) 1_555 1_555 1_555 no C(9) C(10) H(10) 126(1) 1_555 1_555 1_555 no P(1) C(11) C(12) 121.4(5) 1_555 1_555 1_555 yes P(1) C(11) C(16) 118.1(4) 1_555 1_555 1_555 yes C(12) C(11) C(16) 120.2(6) 1_555 1_555 1_555 yes C(11) C(12) C(13) 119.2(8) 1_555 1_555 1_555 yes C(11) C(12) H(11) 120.4(6) 1_555 1_555 1_555 no C(13) C(12) H(11) 120.4(7) 1_555 1_555 1_555 no C(12) C(13) C(14) 120.8(8) 1_555 1_555 1_555 yes C(12) C(13) H(12) 119.6(10) 1_555 1_555 1_555 no C(14) C(13) H(12) 119.6(8) 1_555 1_555 1_555 no C(13) C(14) C(15) 122.9(7) 1_555 1_555 1_555 yes C(13) C(14) H(13) 118.6(9) 1_555 1_555 1_555 no C(15) C(14) H(13) 118(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 117.5(8) 1_555 1_555 1_555 yes C(14) C(15) H(14) 121.2(7) 1_555 1_555 1_555 no C(16) C(15) H(14) 121.2(8) 1_555 1_555 1_555 no C(11) C(16) C(15) 119.3(6) 1_555 1_555 1_555 yes C(11) C(16) H(15) 120.4(6) 1_555 1_555 1_555 no C(15) C(16) H(15) 120.4(8) 1_555 1_555 1_555 no P(1) C(17) C(18) 125.0(5) 1_555 1_555 1_555 yes P(1) C(17) C(22) 117.7(6) 1_555 1_555 1_555 yes C(18) C(17) C(22) 117.1(7) 1_555 1_555 1_555 yes C(17) C(18) C(19) 121.3(7) 1_555 1_555 1_555 yes C(17) C(18) H(16) 119.3(9) 1_555 1_555 1_555 no C(19) C(18) H(16) 119.4(9) 1_555 1_555 1_555 no C(18) C(19) C(20) 119(1) 1_555 1_555 1_555 yes C(18) C(19) H(17) 120.1(8) 1_555 1_555 1_555 no C(20) C(19) H(17) 120(1) 1_555 1_555 1_555 no C(19) C(20) C(21) 119(1) 1_555 1_555 1_555 yes C(19) C(20) H(18) 120(1) 1_555 1_555 1_555 no C(21) C(20) H(18) 120.1(9) 1_555 1_555 1_555 no C(20) C(21) C(22) 120.5(7) 1_555 1_555 1_555 yes C(20) C(21) H(19) 119(1) 1_555 1_555 1_555 no C(22) C(21) H(19) 119.7(10) 1_555 1_555 1_555 no C(17) C(22) C(21) 121.2(7) 1_555 1_555 1_555 yes C(17) C(22) H(20) 119.4(8) 1_555 1_555 1_555 no C(21) C(22) H(20) 119.4(6) 1_555 1_555 1_555 no P(1) C(23) C(24) 120.3(6) 1_555 1_555 1_555 yes P(1) C(23) C(28) 122.0(6) 1_555 1_555 1_555 yes C(24) C(23) C(28) 117.7(7) 1_555 1_555 1_555 yes C(23) C(24) C(25) 121.4(8) 1_555 1_555 1_555 yes C(23) C(24) H(21) 119.3(7) 1_555 1_555 1_555 no C(25) C(24) H(21) 119.3(8) 1_555 1_555 1_555 no C(24) C(25) C(26) 120.7(9) 1_555 1_555 1_555 yes C(24) C(25) H(22) 119.6(9) 1_555 1_555 1_555 no C(26) C(25) H(22) 119.7(9) 1_555 1_555 1_555 no C(25) C(26) C(27) 119.4(8) 1_555 1_555 1_555 yes C(25) C(26) H(23) 120.3(10) 1_555 1_555 1_555 no C(27) C(26) H(23) 120.3(9) 1_555 1_555 1_555 no C(26) C(27) C(28) 120.5(8) 1_555 1_555 1_555 yes C(26) C(27) H(24) 119.8(8) 1_555 1_555 1_555 no C(28) C(27) H(24) 119.7(9) 1_555 1_555 1_555 no C(23) C(28) C(27) 120.3(7) 1_555 1_555 1_555 yes C(23) C(28) H(25) 119.8(7) 1_555 1_555 1_555 no C(27) C(28) H(25) 119.8(8) 1_555 1_555 1_555 no P(2) C(29) C(30) 124.0(4) 1_555 1_555 1_555 yes P(2) C(29) C(34) 117.8(5) 1_555 1_555 1_555 yes C(30) C(29) C(34) 118.2(7) 1_555 1_555 1_555 yes C(29) C(30) C(31) 120.5(6) 1_555 1_555 1_555 yes C(29) C(30) H(26) 119.8(8) 1_555 1_555 1_555 no C(31) C(30) H(26) 119.8(7) 1_555 1_555 1_555 no C(30) C(31) C(32) 120.5(8) 1_555 1_555 1_555 yes C(30) C(31) H(27) 119.8(7) 1_555 1_555 1_555 no C(32) C(31) H(27) 119.8(9) 1_555 1_555 1_555 no C(31) C(32) C(33) 120.0(8) 1_555 1_555 1_555 yes C(31) C(32) H(28) 120.0(9) 1_555 1_555 1_555 no C(33) C(32) H(28) 120.0(6) 1_555 1_555 1_555 no C(32) C(33) C(34) 119.5(6) 1_555 1_555 1_555 yes C(32) C(33) H(29) 120.2(8) 1_555 1_555 1_555 no C(34) C(33) H(29) 120.2(8) 1_555 1_555 1_555 no C(29) C(34) C(33) 121.3(6) 1_555 1_555 1_555 yes C(29) C(34) H(30) 119.3(7) 1_555 1_555 1_555 no C(33) C(34) H(30) 119.3(5) 1_555 1_555 1_555 no P(2) C(35) C(36) 120.7(5) 1_555 1_555 1_555 yes P(2) C(35) C(40) 120.5(5) 1_555 1_555 1_555 yes C(36) C(35) C(40) 118.7(5) 1_555 1_555 1_555 yes C(35) C(36) C(37) 121.3(7) 1_555 1_555 1_555 yes C(35) C(36) H(31) 119.3(5) 1_555 1_555 1_555 no C(37) C(36) H(31) 119.4(7) 1_555 1_555 1_555 no C(36) C(37) C(38) 120.0(7) 1_555 1_555 1_555 yes C(36) C(37) H(32) 120.0(8) 1_555 1_555 1_555 no C(38) C(37) H(32) 120.0(6) 1_555 1_555 1_555 no C(37) C(38) C(39) 119.4(6) 1_555 1_555 1_555 yes C(37) C(38) H(33) 120.3(8) 1_555 1_555 1_555 no C(39) C(38) H(33) 120.3(8) 1_555 1_555 1_555 no C(38) C(39) C(40) 120.5(8) 1_555 1_555 1_555 yes C(38) C(39) H(34) 119.8(6) 1_555 1_555 1_555 no C(40) C(39) H(34) 119.8(7) 1_555 1_555 1_555 no C(35) C(40) C(39) 120.0(7) 1_555 1_555 1_555 yes C(35) C(40) H(35) 120.0(5) 1_555 1_555 1_555 no C(39) C(40) H(35) 120.0(8) 1_555 1_555 1_555 no P(2) C(41) C(42) 118.2(5) 1_555 1_555 1_555 yes P(2) C(41) C(46) 124.2(6) 1_555 1_555 1_555 yes C(42) C(41) C(46) 117.5(6) 1_555 1_555 1_555 yes C(41) C(42) C(43) 121.8(7) 1_555 1_555 1_555 yes C(41) C(42) H(36) 119.1(7) 1_555 1_555 1_555 no C(43) C(42) H(36) 119.1(8) 1_555 1_555 1_555 no C(42) C(43) C(44) 120.7(8) 1_555 1_555 1_555 yes C(42) C(43) H(37) 119.7(8) 1_555 1_555 1_555 no C(44) C(43) H(37) 119.6(8) 1_555 1_555 1_555 no C(43) C(44) C(45) 117.0(7) 1_555 1_555 1_555 yes C(43) C(44) H(38) 121.5(9) 1_555 1_555 1_555 no C(45) C(44) H(38) 121.5(9) 1_555 1_555 1_555 no C(44) C(45) C(46) 121.8(8) 1_555 1_555 1_555 yes C(44) C(45) H(39) 119.1(8) 1_555 1_555 1_555 no C(46) C(45) H(39) 119.1(9) 1_555 1_555 1_555 no C(41) C(46) C(45) 121.2(7) 1_555 1_555 1_555 yes C(41) C(46) H(40) 119.4(7) 1_555 1_555 1_555 no C(45) C(46) H(40) 119.4(8) 1_555 1_555 1_555 no C(48) C(47) C(52) 113.8(9) 1_555 1_555 1_555 yes C(48) C(47) B(1) 116(1) 1_555 1_555 1_555 yes C(52) C(47) B(1) 129.4(9) 1_555 1_555 1_555 yes C(47) C(48) C(49) 124(1) 1_555 1_555 1_555 yes C(47) C(48) H(45) 117.8(8) 1_555 1_555 1_555 no C(49) C(48) H(45) 117.8(8) 1_555 1_555 1_555 no C(48) C(49) C(50) 120.2(10) 1_555 1_555 1_555 yes C(48) C(49) H(46) 119(1) 1_555 1_555 1_555 no C(50) C(49) H(46) 119.9(10) 1_555 1_555 1_555 no C(49) C(50) C(51) 119(1) 1_555 1_555 1_555 yes C(49) C(50) B(2) 103(1) 1_555 1_555 1_555 yes C(51) C(50) B(2) 137(1) 1_555 1_555 1_555 yes C(50) C(51) C(52) 118(1) 1_555 1_555 1_555 yes C(50) C(51) H(47) 120(1) 1_555 1_555 1_555 no C(52) C(51) H(47) 120(1) 1_555 1_555 1_555 no C(47) C(52) C(51) 123(1) 1_555 1_555 1_555 yes C(47) C(52) H(48) 118(1) 1_555 1_555 1_555 no C(51) C(52) H(48) 118(1) 1_555 1_555 1_555 no C(54) C(53) C(58) 117(2) 1_555 1_555 1_555 yes C(54) C(53) C(85) 48(1) 1_555 1_555 2_556 yes C(54) C(53) C(86) 48(3) 1_555 1_555 2_556 yes C(54) C(53) C(87) 118(2) 1_555 1_555 2_556 yes C(54) C(53) B(1) 120(2) 1_555 1_555 1_555 yes C(54) C(53) H(76) 45.1(10) 1_555 1_555 2_556 no C(58) C(53) C(85) 69(1) 1_555 1_555 2_556 yes C(58) C(53) C(86) 89(4) 1_555 1_555 2_556 yes C(58) C(53) C(87) 53(1) 1_555 1_555 2_556 yes C(58) C(53) B(1) 121(1) 1_555 1_555 1_555 yes C(58) C(53) H(76) 144(2) 1_555 1_555 2_556 no C(85) C(53) C(86) 51(3) 2_556 1_555 2_556 yes C(85) C(53) C(87) 95(2) 2_556 1_555 2_556 yes C(85) C(53) B(1) 164(2) 2_556 1_555 1_555 yes C(85) C(53) H(76) 89(1) 2_556 1_555 2_556 no C(86) C(53) C(87) 69(4) 2_556 1_555 2_556 yes C(86) C(53) B(1) 132(3) 2_556 1_555 1_555 yes C(86) C(53) H(76) 55(3) 2_556 1_555 2_556 no C(87) C(53) B(1) 99(1) 2_556 1_555 1_555 yes C(87) C(53) H(76) 103(1) 2_556 1_555 2_556 no B(1) C(53) H(76) 85(1) 1_555 1_555 2_556 no C(53) C(54) C(55) 121(2) 1_555 1_555 1_555 yes C(53) C(54) C(85) 82(1) 1_555 1_555 2_556 yes C(53) C(54) C(86) 30(2) 1_555 1_555 2_556 yes C(53) C(54) H(49) 119(2) 1_555 1_555 1_555 no C(53) C(54) H(76) 54(1) 1_555 1_555 2_556 no C(55) C(54) C(85) 40(1) 1_555 1_555 2_556 yes C(55) C(54) C(86) 106(2) 1_555 1_555 2_556 yes C(55) C(54) H(49) 118(1) 1_555 1_555 1_555 no C(55) C(54) H(76) 150(2) 1_555 1_555 2_556 no C(85) C(54) C(86) 73(2) 2_556 1_555 2_556 yes C(85) C(54) H(49) 158(2) 2_556 1_555 1_555 no C(85) C(54) H(76) 128(2) 2_556 1_555 2_556 no C(86) C(54) H(49) 126(2) 2_556 1_555 1_555 no C(86) C(54) H(76) 55(2) 2_556 1_555 2_556 no H(49) C(54) H(76) 72(1) 1_555 1_555 2_556 no C(54) C(55) C(56) 120(2) 1_555 1_555 1_555 yes C(54) C(55) C(85) 66(2) 1_555 1_555 2_556 yes C(54) C(55) H(50) 119(2) 1_555 1_555 1_555 no C(54) C(55) H(75) 94(3) 1_555 1_555 2_556 no C(56) C(55) C(85) 54(2) 1_555 1_555 2_556 yes C(56) C(55) H(50) 119(2) 1_555 1_555 1_555 no C(56) C(55) H(75) 81(2) 1_555 1_555 2_556 no C(85) C(55) H(50) 169(2) 2_556 1_555 1_555 no C(85) C(55) H(75) 76(2) 2_556 1_555 2_556 no H(50) C(55) H(75) 93(2) 1_555 1_555 2_556 no C(55) C(56) C(57) 116(3) 1_555 1_555 1_555 yes C(55) C(56) C(84) 120(4) 1_555 1_555 2_556 yes C(55) C(56) C(85) 41(1) 1_555 1_555 2_556 yes C(55) C(56) H(51) 121(3) 1_555 1_555 1_555 no C(57) C(56) C(84) 20(2) 1_555 1_555 2_556 yes C(57) C(56) C(85) 76(3) 1_555 1_555 2_556 yes C(57) C(56) H(51) 121(3) 1_555 1_555 1_555 no C(84) C(56) C(85) 79(3) 2_556 1_555 2_556 yes C(84) C(56) H(51) 113(3) 2_556 1_555 1_555 no C(85) C(56) H(51) 158(3) 2_556 1_555 1_555 no C(56) C(57) C(58) 125(3) 1_555 1_555 1_555 yes C(56) C(57) C(83) 148(5) 1_555 1_555 2_556 yes C(56) C(57) C(84) 56(6) 1_555 1_555 2_556 yes C(56) C(57) C(85) 49(2) 1_555 1_555 2_556 yes C(56) C(57) H(52) 117(4) 1_555 1_555 1_555 no C(58) C(57) C(83) 83(3) 1_555 1_555 2_556 yes C(58) C(57) C(84) 115(9) 1_555 1_555 2_556 yes C(58) C(57) C(85) 75(2) 1_555 1_555 2_556 yes C(58) C(57) H(52) 117(3) 1_555 1_555 1_555 no C(83) C(57) C(84) 129(8) 2_556 1_555 2_556 yes C(83) C(57) C(85) 154(3) 2_556 1_555 2_556 yes C(83) C(57) H(52) 37(2) 2_556 1_555 1_555 no C(84) C(57) C(85) 73(7) 2_556 1_555 2_556 yes C(84) C(57) H(52) 97(7) 2_556 1_555 1_555 no C(85) C(57) H(52) 166(4) 2_556 1_555 1_555 no C(53) C(58) C(57) 118(2) 1_555 1_555 1_555 yes C(53) C(58) C(83) 148(1) 1_555 1_555 2_556 yes C(53) C(58) C(84) 113(2) 1_555 1_555 2_556 yes C(53) C(58) C(85) 66(1) 1_555 1_555 2_556 yes C(53) C(58) C(86) 28(1) 1_555 1_555 2_556 yes C(53) C(58) C(87) 64(1) 1_555 1_555 2_556 yes C(53) C(58) C(88) 128(1) 1_555 1_555 2_556 yes C(53) C(58) H(53) 120(2) 1_555 1_555 1_555 no C(57) C(58) C(83) 35(1) 1_555 1_555 2_556 yes C(57) C(58) C(84) 13(2) 1_555 1_555 2_556 yes C(57) C(58) C(85) 51(2) 1_555 1_555 2_556 yes C(57) C(58) C(86) 96(2) 1_555 1_555 2_556 yes C(57) C(58) C(87) 116(2) 1_555 1_555 2_556 yes C(57) C(58) C(88) 84(2) 1_555 1_555 2_556 yes C(57) C(58) H(53) 120(2) 1_555 1_555 1_555 no C(83) C(58) C(84) 44(1) 2_556 1_555 2_556 yes C(83) C(58) C(85) 86(1) 2_556 1_555 2_556 yes C(83) C(58) C(86) 121(2) 2_556 1_555 2_556 yes C(83) C(58) C(87) 108(2) 2_556 1_555 2_556 yes C(83) C(58) C(88) 53(1) 2_556 1_555 2_556 yes C(83) C(58) H(53) 87(1) 2_556 1_555 1_555 no C(84) C(58) C(85) 47(1) 2_556 1_555 2_556 yes C(84) C(58) C(86) 95(2) 2_556 1_555 2_556 yes C(84) C(58) C(87) 126(2) 2_556 1_555 2_556 yes C(84) C(58) C(88) 96(2) 2_556 1_555 2_556 yes C(84) C(58) H(53) 124(2) 2_556 1_555 1_555 no C(85) C(58) C(86) 50(1) 2_556 1_555 2_556 yes C(85) C(58) C(87) 99(1) 2_556 1_555 2_556 yes C(85) C(58) C(88) 121(2) 2_556 1_555 2_556 yes C(85) C(58) H(53) 170(1) 2_556 1_555 1_555 no C(86) C(58) C(87) 55(1) 2_556 1_555 2_556 yes C(86) C(58) C(88) 113(2) 2_556 1_555 2_556 yes C(86) C(58) H(53) 138(2) 2_556 1_555 1_555 no C(87) C(58) C(88) 64(1) 2_556 1_555 2_556 yes C(87) C(58) H(53) 89(1) 2_556 1_555 1_555 no C(88) C(58) H(53) 59(1) 2_556 1_555 1_555 no C(60) C(59) C(64) 110(2) 1_555 1_555 1_555 yes C(60) C(59) B(1) 125(2) 1_555 1_555 1_555 yes C(64) C(59) B(1) 123(2) 1_555 1_555 1_555 yes C(59) C(60) C(61) 128(2) 1_555 1_555 1_555 yes C(59) C(60) H(54) 115(2) 1_555 1_555 1_555 no C(59) C(60) H(77) 80(1) 1_555 1_555 2_556 no C(61) C(60) H(54) 115(2) 1_555 1_555 1_555 no C(61) C(60) H(77) 149(2) 1_555 1_555 2_556 no H(54) C(60) H(77) 36.0(9) 1_555 1_555 2_556 no C(60) C(61) C(62) 104(3) 1_555 1_555 1_555 yes C(60) C(61) C(63) 111(3) 1_555 1_555 2_666 yes C(60) C(61) H(55) 130(3) 1_555 1_555 1_555 no C(60) C(61) H(57) 105(4) 1_555 1_555 2_666 no C(62) C(61) C(63) 19(1) 1_555 1_555 2_666 yes C(62) C(61) H(55) 125(3) 1_555 1_555 1_555 no C(62) C(61) H(57) 15(2) 1_555 1_555 2_666 no C(63) C(61) H(55) 116(3) 2_666 1_555 1_555 no C(63) C(61) H(57) 6(2) 2_666 1_555 2_666 no H(55) C(61) H(57) 122(4) 1_555 1_555 2_666 no C(61) C(62) C(62) 129(3) 1_555 1_555 2_666 yes C(61) C(62) C(63) 128(3) 1_555 1_555 1_555 yes C(61) C(62) C(63) 103(6) 1_555 1_555 2_666 yes C(61) C(62) C(64) 113(3) 1_555 1_555 2_666 yes C(61) C(62) H(56) 116(4) 1_555 1_555 1_555 no C(61) C(62) H(57) 12(1) 1_555 1_555 2_666 no C(62) C(62) C(63) 20(2) 2_666 1_555 1_555 yes C(62) C(62) C(63) 61(6) 2_666 1_555 2_666 yes C(62) C(62) C(64) 90(3) 2_666 1_555 2_666 yes C(62) C(62) H(56) 113(4) 2_666 1_555 1_555 no C(62) C(62) H(57) 119(4) 2_666 1_555 2_666 no C(63) C(62) C(63) 81(7) 1_555 1_555 2_666 yes C(63) C(62) C(64) 106(3) 1_555 1_555 2_666 yes C(63) C(62) H(56) 113(3) 1_555 1_555 1_555 no C(63) C(62) H(57) 123(4) 1_555 1_555 2_666 no C(63) C(62) C(64) 46(5) 2_666 1_555 2_666 yes C(63) C(62) H(56) 97(6) 2_666 1_555 1_555 no C(63) C(62) H(57) 91(6) 2_666 1_555 2_666 no C(64) C(62) H(56) 52(2) 2_666 1_555 1_555 no C(64) C(62) H(57) 107(4) 2_666 1_555 2_666 no H(56) C(62) H(57) 122(6) 1_555 1_555 2_666 no C(61) C(63) C(62) 125(3) 2_666 1_555 1_555 yes C(61) C(63) C(62) 57(5) 2_666 1_555 2_666 yes C(61) C(63) C(63) 111(3) 2_666 1_555 2_666 yes C(61) C(63) C(64) 119(4) 2_666 1_555 1_555 yes C(61) C(63) H(56) 91(2) 2_666 1_555 2_666 no C(61) C(63) H(57) 4(1) 2_666 1_555 1_555 no C(62) C(63) C(62) 98(7) 1_555 1_555 2_666 yes C(62) C(63) C(63) 22(2) 1_555 1_555 2_666 yes C(62) C(63) C(64) 114(3) 1_555 1_555 1_555 yes C(62) C(63) H(56) 113(3) 1_555 1_555 2_666 no C(62) C(63) H(57) 122(3) 1_555 1_555 1_555 no C(62) C(63) C(63) 76(7) 2_666 1_555 2_666 yes C(62) C(63) C(64) 114(6) 2_666 1_555 1_555 yes C(62) C(63) H(56) 55(4) 2_666 1_555 2_666 no C(62) C(63) H(57) 54(5) 2_666 1_555 1_555 no C(63) C(63) C(64) 124(4) 2_666 1_555 1_555 yes C(63) C(63) H(56) 100(2) 2_666 1_555 2_666 no C(63) C(63) H(57) 107(4) 2_666 1_555 1_555 no C(64) C(63) H(56) 60(2) 1_555 1_555 2_666 no C(64) C(63) H(57) 123(5) 1_555 1_555 1_555 no H(56) C(63) H(57) 91(3) 2_666 1_555 1_555 no C(59) C(64) C(62) 131(2) 1_555 1_555 2_666 yes C(59) C(64) C(63) 129(3) 1_555 1_555 1_555 yes C(59) C(64) H(56) 112(1) 1_555 1_555 2_666 no C(59) C(64) H(58) 114(2) 1_555 1_555 1_555 no C(62) C(64) C(63) 19(1) 2_666 1_555 1_555 yes C(62) C(64) H(56) 40(1) 2_666 1_555 2_666 no C(62) C(64) H(58) 111(3) 2_666 1_555 1_555 no C(63) C(64) H(56) 59(1) 1_555 1_555 2_666 no C(63) C(64) H(58) 116(3) 1_555 1_555 1_555 no H(56) C(64) H(58) 101(2) 2_666 1_555 1_555 no C(66) C(65) C(70) 114(1) 1_555 1_555 1_555 yes C(66) C(65) B(1) 120(1) 1_555 1_555 1_555 yes C(70) C(65) B(1) 125(1) 1_555 1_555 1_555 yes C(65) C(66) C(67) 124(1) 1_555 1_555 1_555 yes C(65) C(66) C(90) 176(1) 1_555 1_555 2_656 yes C(65) C(66) H(59) 117(1) 1_555 1_555 1_555 no C(67) C(66) C(90) 57(1) 1_555 1_555 2_656 yes C(67) C(66) H(59) 117(1) 1_555 1_555 1_555 no C(90) C(66) H(59) 59(1) 2_656 1_555 1_555 no C(66) C(67) C(68) 118(2) 1_555 1_555 1_555 yes C(66) C(67) C(90) 58(2) 1_555 1_555 2_656 yes C(66) C(67) H(60) 120(1) 1_555 1_555 1_555 no C(68) C(67) C(90) 173(2) 1_555 1_555 2_656 yes C(68) C(67) H(60) 120(2) 1_555 1_555 1_555 no C(90) C(67) H(60) 62(2) 2_656 1_555 1_555 no C(67) C(68) C(69) 115(2) 1_555 1_555 1_555 yes C(67) C(68) C(73) 141(3) 1_555 1_555 2_656 yes C(67) C(68) C(74) 125(3) 1_555 1_555 2_656 yes C(67) C(68) H(61) 122(2) 1_555 1_555 1_555 no C(69) C(68) C(73) 80(3) 1_555 1_555 2_656 yes C(69) C(68) C(74) 11(2) 1_555 1_555 2_656 yes C(69) C(68) H(61) 122(1) 1_555 1_555 1_555 no C(73) C(68) C(74) 76(3) 2_656 1_555 2_656 yes C(73) C(68) H(61) 54(2) 2_656 1_555 1_555 no C(74) C(68) H(61) 111(2) 2_656 1_555 1_555 no C(68) C(69) C(70) 118(1) 1_555 1_555 1_555 yes C(68) C(69) C(73) 38(1) 1_555 1_555 2_656 yes C(68) C(69) C(74) 23(5) 1_555 1_555 2_656 yes C(68) C(69) C(75) 126(2) 1_555 1_555 2_656 yes C(68) C(69) H(62) 120(2) 1_555 1_555 1_555 no C(68) C(69) H(66) 64(1) 1_555 1_555 2_656 no C(70) C(69) C(73) 153(2) 1_555 1_555 2_656 yes C(70) C(69) C(74) 131(6) 1_555 1_555 2_656 yes C(70) C(69) C(75) 64(2) 1_555 1_555 2_656 yes C(70) C(69) H(62) 121(2) 1_555 1_555 1_555 no C(70) C(69) H(66) 91(2) 1_555 1_555 2_656 no C(73) C(69) C(74) 34(6) 2_656 1_555 2_656 yes C(73) C(69) C(75) 115(3) 2_656 1_555 2_656 yes C(73) C(69) H(62) 83(2) 2_656 1_555 1_555 no C(73) C(69) H(66) 85(1) 2_656 1_555 2_656 no C(74) C(69) C(75) 145(8) 2_656 1_555 2_656 yes C(74) C(69) H(62) 103(5) 2_656 1_555 1_555 no C(74) C(69) H(66) 52(6) 2_656 1_555 2_656 no C(75) C(69) H(62) 81(2) 2_656 1_555 1_555 no C(75) C(69) H(66) 155(3) 2_656 1_555 2_656 no H(62) C(69) H(66) 113(2) 1_555 1_555 2_656 no C(65) C(70) C(69) 124(1) 1_555 1_555 1_555 yes C(65) C(70) C(74) 115(2) 1_555 1_555 2_656 yes C(65) C(70) C(75) 114(1) 1_555 1_555 2_656 yes C(65) C(70) H(63) 117(1) 1_555 1_555 1_555 no C(65) C(70) H(67) 111(1) 1_555 1_555 2_656 no C(69) C(70) C(74) 12(1) 1_555 1_555 2_656 yes C(69) C(70) C(75) 48(1) 1_555 1_555 2_656 yes C(69) C(70) H(63) 117(1) 1_555 1_555 1_555 no C(69) C(70) H(67) 90(1) 1_555 1_555 2_656 no C(74) C(70) C(75) 59(1) 2_656 1_555 2_656 yes C(74) C(70) H(63) 125(2) 2_656 1_555 1_555 no C(74) C(70) H(67) 102(1) 2_656 1_555 2_656 no C(75) C(70) H(63) 105(1) 2_656 1_555 1_555 no C(75) C(70) H(67) 45(1) 2_656 1_555 2_656 no H(63) C(70) H(67) 66(1) 1_555 1_555 2_656 no C(72) C(71) C(76) 113(2) 1_555 1_555 1_555 yes C(72) C(71) B(2) 126(2) 1_555 1_555 1_555 yes C(76) C(71) B(2) 120(1) 1_555 1_555 1_555 yes C(71) C(72) C(73) 126(2) 1_555 1_555 1_555 yes C(71) C(72) H(64) 116(2) 1_555 1_555 1_555 no C(73) C(72) H(64) 117(2) 1_555 1_555 1_555 no C(68) C(73) C(69) 60(2) 2_656 1_555 2_656 yes C(68) C(73) C(72) 122(2) 2_656 1_555 1_555 yes C(68) C(73) C(74) 51(3) 2_656 1_555 1_555 yes C(68) C(73) H(61) 57(1) 2_656 1_555 2_656 no C(68) C(73) H(65) 95(2) 2_656 1_555 1_555 no C(69) C(73) C(72) 111(2) 2_656 1_555 1_555 yes C(69) C(73) C(74) 12(2) 2_656 1_555 1_555 yes C(69) C(73) H(61) 108(3) 2_656 1_555 2_656 no C(69) C(73) H(65) 129(3) 2_656 1_555 1_555 no C(72) C(73) C(74) 123(2) 1_555 1_555 1_555 yes C(72) C(73) H(61) 129(4) 1_555 1_555 2_656 no C(72) C(73) H(65) 118(3) 1_555 1_555 1_555 no C(74) C(73) H(61) 95(3) 1_555 1_555 2_656 no C(74) C(73) H(65) 118(3) 1_555 1_555 1_555 no H(61) C(73) H(65) 38(1) 2_656 1_555 1_555 no C(68) C(74) C(69) 144(7) 2_656 1_555 2_656 yes C(68) C(74) C(70) 120(3) 2_656 1_555 2_656 yes C(68) C(74) C(73) 52(3) 2_656 1_555 1_555 yes C(68) C(74) C(75) 125(4) 2_656 1_555 1_555 yes C(68) C(74) H(62) 148(5) 2_656 1_555 2_656 no C(68) C(74) H(66) 91(4) 2_656 1_555 1_555 no C(69) C(74) C(70) 35(4) 2_656 1_555 2_656 yes C(69) C(74) C(73) 132(8) 2_656 1_555 1_555 yes C(69) C(74) C(75) 23(5) 2_656 1_555 1_555 yes C(69) C(74) H(62) 51(4) 2_656 1_555 2_656 no C(69) C(74) H(66) 102(9) 2_656 1_555 1_555 no C(70) C(74) C(73) 154(3) 2_656 1_555 1_555 yes C(70) C(74) C(75) 47(1) 2_656 1_555 1_555 yes C(70) C(74) H(62) 85(3) 2_656 1_555 2_656 no C(70) C(74) H(66) 78(3) 2_656 1_555 1_555 no C(73) C(74) C(75) 113(3) 1_555 1_555 1_555 yes C(73) C(74) H(62) 96(3) 1_555 1_555 2_656 no C(73) C(74) H(66) 123(4) 1_555 1_555 1_555 no C(75) C(74) H(62) 56(2) 1_555 1_555 2_656 no C(75) C(74) H(66) 123(5) 1_555 1_555 1_555 no H(62) C(74) H(66) 113(5) 2_656 1_555 1_555 no C(69) C(75) C(70) 66(2) 2_656 1_555 2_656 yes C(69) C(75) C(74) 10(2) 2_656 1_555 1_555 yes C(69) C(75) C(76) 127(3) 2_656 1_555 1_555 yes C(69) C(75) H(67) 111(3) 2_656 1_555 1_555 no C(70) C(75) C(74) 73(2) 2_656 1_555 1_555 yes C(70) C(75) C(76) 157(1) 2_656 1_555 1_555 yes C(70) C(75) H(67) 51(1) 2_656 1_555 1_555 no C(74) C(75) C(76) 118(3) 1_555 1_555 1_555 yes C(74) C(75) H(67) 120(3) 1_555 1_555 1_555 no C(76) C(75) H(67) 120(2) 1_555 1_555 1_555 no C(71) C(76) C(75) 123(2) 1_555 1_555 1_555 yes C(71) C(76) H(68) 118(2) 1_555 1_555 1_555 no C(75) C(76) H(68) 118(2) 1_555 1_555 1_555 no C(78) C(77) C(82) 116(1) 1_555 1_555 1_555 yes C(78) C(77) B(2) 121(1) 1_555 1_555 1_555 yes C(82) C(77) B(2) 121(1) 1_555 1_555 1_555 yes C(77) C(78) C(79) 124(1) 1_555 1_555 1_555 yes C(77) C(78) C(80) 113(2) 1_555 1_555 2_546 yes C(77) C(78) H(69) 117(1) 1_555 1_555 1_555 no C(77) C(78) H(71) 86(1) 1_555 1_555 2_546 no C(79) C(78) C(80) 61(2) 1_555 1_555 2_546 yes C(79) C(78) H(69) 117(1) 1_555 1_555 1_555 no C(79) C(78) H(71) 114(2) 1_555 1_555 2_546 no C(80) C(78) H(69) 94(2) 2_546 1_555 1_555 no C(80) C(78) H(71) 52(1) 2_546 1_555 2_546 no H(69) C(78) H(71) 68(1) 1_555 1_555 2_546 no C(78) C(79) C(79) 81(2) 1_555 1_555 2_546 yes C(78) C(79) C(80) 117(1) 1_555 1_555 1_555 yes C(78) C(79) C(80) 48(1) 1_555 1_555 2_546 yes C(78) C(79) C(81) 84(1) 1_555 1_555 2_546 yes C(78) C(79) H(70) 121(2) 1_555 1_555 1_555 no C(79) C(79) C(80) 53(2) 2_546 1_555 1_555 yes C(79) C(79) C(80) 61(2) 2_546 1_555 2_546 yes C(79) C(79) C(81) 102(3) 2_546 1_555 2_546 yes C(79) C(79) H(70) 135(3) 2_546 1_555 1_555 no C(80) C(79) C(80) 114(2) 1_555 1_555 2_546 yes C(80) C(79) C(81) 139(2) 1_555 1_555 2_546 yes C(80) C(79) H(70) 121(2) 1_555 1_555 1_555 no C(80) C(79) C(81) 53(1) 2_546 1_555 2_546 yes C(80) C(79) H(70) 104(2) 2_546 1_555 1_555 no C(81) C(79) H(70) 50(1) 2_546 1_555 1_555 no C(78) C(80) C(79) 94(2) 2_546 1_555 1_555 yes C(78) C(80) C(79) 70(2) 2_546 1_555 2_546 yes C(78) C(80) C(81) 112(3) 2_546 1_555 1_555 yes C(78) C(80) H(71) 60(2) 2_546 1_555 1_555 no C(79) C(80) C(79) 65(2) 1_555 1_555 2_546 yes C(79) C(80) C(81) 122(2) 1_555 1_555 1_555 yes C(79) C(80) H(71) 118(2) 1_555 1_555 1_555 no C(79) C(80) C(81) 77(2) 2_546 1_555 1_555 yes C(79) C(80) H(71) 130(3) 2_546 1_555 1_555 no C(81) C(80) H(71) 118(2) 1_555 1_555 1_555 no C(79) C(81) C(80) 48(1) 2_546 1_555 1_555 yes C(79) C(81) C(82) 82(1) 2_546 1_555 1_555 yes C(79) C(81) H(70) 34(1) 2_546 1_555 2_546 no C(79) C(81) H(72) 139(2) 2_546 1_555 1_555 no C(80) C(81) C(82) 118(1) 1_555 1_555 1_555 yes C(80) C(81) H(70) 82(1) 1_555 1_555 2_546 no C(80) C(81) H(72) 120(2) 1_555 1_555 1_555 no C(82) C(81) H(70) 58(1) 1_555 1_555 2_546 no C(82) C(81) H(72) 121(1) 1_555 1_555 1_555 no H(70) C(81) H(72) 128(2) 2_546 1_555 1_555 no C(77) C(82) C(81) 121(1) 1_555 1_555 1_555 yes C(77) C(82) H(73) 119(1) 1_555 1_555 1_555 no C(81) C(82) H(73) 119(1) 1_555 1_555 1_555 no C(57) C(83) C(58) 61(3) 2_556 1_555 2_556 yes C(57) C(83) C(84) 15(2) 2_556 1_555 1_555 yes C(57) C(83) C(88) 104(3) 2_556 1_555 1_555 yes C(57) C(83) B(2) 136(3) 2_556 1_555 1_555 yes C(57) C(83) H(52) 68(3) 2_556 1_555 2_556 no C(58) C(83) C(84) 69(2) 2_556 1_555 1_555 yes C(58) C(83) C(88) 50(1) 2_556 1_555 1_555 yes C(58) C(83) B(2) 147(1) 2_556 1_555 1_555 yes C(58) C(83) H(52) 125(3) 2_556 1_555 2_556 no C(84) C(83) C(88) 116(2) 1_555 1_555 1_555 yes C(84) C(83) B(2) 122(2) 1_555 1_555 1_555 yes C(84) C(83) H(52) 57(2) 1_555 1_555 2_556 no C(88) C(83) B(2) 118(1) 1_555 1_555 1_555 yes C(88) C(83) H(52) 172(3) 1_555 1_555 2_556 no B(2) C(83) H(52) 68(2) 1_555 1_555 2_556 no C(56) C(84) C(57) 103(7) 2_556 1_555 2_556 yes C(56) C(84) C(58) 119(3) 2_556 1_555 2_556 yes C(56) C(84) C(83) 128(3) 2_556 1_555 1_555 yes C(56) C(84) C(85) 53(2) 2_556 1_555 1_555 yes C(56) C(84) H(52) 120(4) 2_556 1_555 2_556 no C(56) C(84) H(74) 87(3) 2_556 1_555 1_555 no C(57) C(84) C(58) 51(8) 2_556 1_555 2_556 yes C(57) C(84) C(83) 35(6) 2_556 1_555 1_555 yes C(57) C(84) C(85) 89(7) 2_556 1_555 1_555 yes C(57) C(84) H(52) 58(7) 2_556 1_555 2_556 no C(57) C(84) H(74) 151(10) 2_556 1_555 1_555 no C(58) C(84) C(83) 66(2) 2_556 1_555 1_555 yes C(58) C(84) C(85) 70(2) 2_556 1_555 1_555 yes C(58) C(84) H(52) 93(2) 2_556 1_555 2_556 no C(58) C(84) H(74) 142(3) 2_556 1_555 1_555 no C(83) C(84) C(85) 124(2) 1_555 1_555 1_555 yes C(83) C(84) H(52) 28(1) 1_555 1_555 2_556 no C(83) C(84) H(74) 117(3) 1_555 1_555 1_555 no C(85) C(84) H(52) 146(3) 1_555 1_555 2_556 no C(85) C(84) H(74) 117(3) 1_555 1_555 1_555 no H(52) C(84) H(74) 92(3) 2_556 1_555 1_555 no C(53) C(85) C(54) 49(1) 2_556 1_555 2_556 yes C(53) C(85) C(55) 122(2) 2_556 1_555 2_556 yes C(53) C(85) C(56) 148(2) 2_556 1_555 2_556 yes C(53) C(85) C(57) 95(2) 2_556 1_555 2_556 yes C(53) C(85) C(58) 43(1) 2_556 1_555 2_556 yes C(53) C(85) C(84) 106(2) 2_556 1_555 1_555 yes C(53) C(85) C(86) 22(1) 2_556 1_555 1_555 yes C(53) C(85) H(75) 126(2) 2_556 1_555 1_555 no C(54) C(85) C(55) 72(2) 2_556 1_555 2_556 yes C(54) C(85) C(56) 154(2) 2_556 1_555 2_556 yes C(54) C(85) C(57) 142(2) 2_556 1_555 2_556 yes C(54) C(85) C(58) 92(1) 2_556 1_555 2_556 yes C(54) C(85) C(84) 155(2) 2_556 1_555 1_555 yes C(54) C(85) C(86) 43(1) 2_556 1_555 1_555 yes C(54) C(85) H(75) 80(2) 2_556 1_555 1_555 no C(55) C(85) C(56) 84(3) 2_556 1_555 2_556 yes C(55) C(85) C(57) 135(3) 2_556 1_555 2_556 yes C(55) C(85) C(58) 160(2) 2_556 1_555 2_556 yes C(55) C(85) C(84) 130(3) 2_556 1_555 1_555 yes C(55) C(85) C(86) 107(2) 2_556 1_555 1_555 yes C(55) C(85) H(75) 28(1) 2_556 1_555 1_555 no C(56) C(85) C(57) 53(2) 2_556 1_555 2_556 yes C(56) C(85) C(58) 106(2) 2_556 1_555 2_556 yes C(56) C(85) C(84) 46(2) 2_556 1_555 1_555 yes C(56) C(85) C(86) 141(3) 2_556 1_555 1_555 yes C(56) C(85) H(75) 84(2) 2_556 1_555 1_555 no C(57) C(85) C(58) 52(2) 2_556 1_555 2_556 yes C(57) C(85) C(84) 17(1) 2_556 1_555 1_555 yes C(57) C(85) C(86) 99(2) 2_556 1_555 1_555 yes C(57) C(85) H(75) 136(3) 2_556 1_555 1_555 no C(58) C(85) C(84) 62(2) 2_556 1_555 1_555 yes C(58) C(85) C(86) 53(1) 2_556 1_555 1_555 yes C(58) C(85) H(75) 164(2) 2_556 1_555 1_555 no C(84) C(85) C(86) 114(2) 1_555 1_555 1_555 yes C(84) C(85) H(75) 122(2) 1_555 1_555 1_555 no C(86) C(85) H(75) 123(2) 1_555 1_555 1_555 no C(53) C(86) C(54) 100(5) 2_556 1_555 2_556 yes C(53) C(86) C(58) 62(3) 2_556 1_555 2_556 yes C(53) C(86) C(85) 105(3) 2_556 1_555 1_555 yes C(53) C(86) C(87) 79(3) 2_556 1_555 1_555 yes C(53) C(86) H(76) 85(4) 2_556 1_555 1_555 no C(54) C(86) C(58) 128(2) 2_556 1_555 2_556 yes C(54) C(86) C(85) 62(2) 2_556 1_555 1_555 yes C(54) C(86) C(87) 178(2) 2_556 1_555 1_555 yes C(54) C(86) H(76) 59(2) 2_556 1_555 1_555 no C(58) C(86) C(85) 75(1) 2_556 1_555 1_555 yes C(58) C(86) C(87) 50(1) 2_556 1_555 1_555 yes C(58) C(86) H(76) 147(3) 2_556 1_555 1_555 no C(85) C(86) C(87) 116(2) 1_555 1_555 1_555 yes C(85) C(86) H(76) 121(3) 1_555 1_555 1_555 no C(87) C(86) H(76) 121(3) 1_555 1_555 1_555 no C(53) C(87) C(58) 62(1) 2_556 1_555 2_556 yes C(53) C(87) C(86) 31(2) 2_556 1_555 1_555 yes C(53) C(87) C(88) 125(1) 2_556 1_555 1_555 yes C(53) C(87) H(77) 108(2) 2_556 1_555 1_555 no C(58) C(87) C(86) 74(2) 2_556 1_555 1_555 yes C(58) C(87) C(88) 62(1) 2_556 1_555 1_555 yes C(58) C(87) H(77) 144(2) 2_556 1_555 1_555 no C(86) C(87) C(88) 126(2) 1_555 1_555 1_555 yes C(86) C(87) H(77) 116(2) 1_555 1_555 1_555 no C(88) C(87) H(77) 116(2) 1_555 1_555 1_555 no C(58) C(88) C(83) 75(1) 2_556 1_555 1_555 yes C(58) C(88) C(87) 52(1) 2_556 1_555 1_555 yes C(58) C(88) H(53) 43(1) 2_556 1_555 2_556 no C(58) C(88) H(78) 144(2) 2_556 1_555 1_555 no C(83) C(88) C(87) 117(2) 1_555 1_555 1_555 yes C(83) C(88) H(53) 94(1) 1_555 1_555 2_556 no C(83) C(88) H(78) 121(2) 1_555 1_555 1_555 no C(87) C(88) H(53) 73(1) 1_555 1_555 2_556 no C(87) C(88) H(78) 121(1) 1_555 1_555 1_555 no H(53) C(88) H(78) 101(1) 2_556 1_555 1_555 no O(1) C(89) C(90) 121(4) 1_555 1_555 1_555 yes O(1) C(89) C(91) 105(3) 1_555 1_555 1_555 yes C(90) C(89) C(91) 130(4) 1_555 1_555 1_555 yes O(2) C(92) C(93) 87(5) 1_555 1_555 1_555 yes O(2) C(92) C(94) 158(5) 1_555 1_555 1_555 yes C(93) C(92) C(94) 87(3) 1_555 1_555 1_555 yes C(47) B(1) C(53) 109(1) 1_555 1_555 1_555 yes C(47) B(1) C(59) 113(1) 1_555 1_555 1_555 yes C(47) B(1) C(65) 107(1) 1_555 1_555 1_555 yes C(53) B(1) C(59) 108(1) 1_555 1_555 1_555 yes C(53) B(1) C(65) 107(1) 1_555 1_555 1_555 yes C(59) B(1) C(65) 109(1) 1_555 1_555 1_555 yes C(50) B(2) C(71) 102(1) 1_555 1_555 1_555 yes C(50) B(2) C(77) 113(1) 1_555 1_555 1_555 yes C(50) B(2) C(83) 115(1) 1_555 1_555 1_555 yes C(71) B(2) C(77) 105(1) 1_555 1_555 1_555 yes C(71) B(2) C(83) 109(1) 1_555 1_555 1_555 yes C(77) B(2) C(83) 109(1) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_[Cp2Mo(mu-SH)2Rh(PPh3)2][PF6]_(7) _database_code_CSD 170944 #------------------------------------------------------------------------------ _audit_creation_date 'Mon Feb 21 18:12:06 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1093.76 _chemical_formula_analytical ? _chemical_formula_sum 'C47.50 H45 F6 Mo O0.50 P3 S2 Rh ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 12.334(2) _cell_length_b 12.920(3) _cell_length_c 28.980(2) _cell_angle_alpha 90 _cell_angle_beta 90.136(9) _cell_angle_gamma 90 _cell_volume 4618(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.3 _cell_measurement_theta_max 13.6 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2208.00 _exptl_absorpt_coefficient_mu 0.881 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.893 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -10.59 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 2 3 1 2 3 0 2 5 _diffrn_reflns_number 11064 _reflns_number_total 10577 _reflns_number_gt 3523 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.069 _diffrn_reflns_av_sigmaI/netI 0.218 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01540 _diffrn_orient_matrix_UB_12 0.00026 _diffrn_orient_matrix_UB_13 -0.03386 _diffrn_orient_matrix_UB_21 -0.07858 _diffrn_orient_matrix_UB_22 0.01243 _diffrn_orient_matrix_UB_23 -0.00653 _diffrn_orient_matrix_UB_31 0.01274 _diffrn_orient_matrix_UB_32 0.07639 _diffrn_orient_matrix_UB_33 0.00118 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mo' 'Mo' -1.683 0.686 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh Rh 0.07150(6) 0.18120(6) 0.12751(3) 0.0382(2) Uani 1.00 d . . . Mo Mo 0.31871(7) 0.15674(8) 0.19742(3) 0.0541(3) Uani 1.00 d . . . S(1) S 0.2596(2) 0.1642(3) 0.11454(10) 0.074(1) Uani 1.00 d . . . S(2) S 0.1333(2) 0.0762(2) 0.1901(1) 0.0592(10) Uani 1.00 d . . . P(1) P -0.1041(2) 0.1616(2) 0.14870(9) 0.0420(8) Uani 1.00 d . . . P(2) P 0.0400(2) 0.2896(2) 0.06896(9) 0.0429(8) Uani 1.00 d . . . P(3) P 0.5474(3) 0.1660(3) 0.3699(1) 0.073(1) Uani 1.00 d . . . F(1) F 0.6668(6) 0.1666(9) 0.3829(3) 0.132(4) Uani 1.00 d . . . F(2) F 0.4231(6) 0.1592(7) 0.3554(3) 0.135(4) Uani 1.00 d . . . F(3a) F 0.568(2) 0.228(2) 0.3259(9) 0.14(1) Uani 0.70 d P . . F(3b) F 0.573(3) 0.161(8) 0.317(2) 0.15(2) Uani 0.30 d P . . F(4a) F 0.562(2) 0.060(2) 0.344(1) 0.122(8) Uani 0.70 d P . . F(4b) F 0.558(6) 0.056(5) 0.374(2) 0.16(2) Uani 0.30 d P . . F(5a) F 0.513(1) 0.106(2) 0.4150(7) 0.134(8) Uani 0.70 d P . . F(5b) F 0.548(4) 0.182(4) 0.422(1) 0.13(2) Uani 0.30 d P . . F(6a) F 0.515(2) 0.269(2) 0.3951(8) 0.145(8) Uani 0.70 d P . . F(6b) F 0.581(7) 0.283(4) 0.363(3) 0.25(4) Uani 0.30 d P . . O O 0.397(5) 0.019(5) -0.009(3) 0.29(3) Uani 0.50 d P . . C(1) C 0.223(1) 0.305(1) 0.2126(7) 0.091(6) Uani 1.00 d . . . C(2) C 0.253(3) 0.262(2) 0.2522(7) 0.146(10) Uani 1.00 d . . . C(3) C 0.360(3) 0.271(2) 0.254(1) 0.22(2) Uani 1.00 d . . . C(4) C 0.395(2) 0.314(2) 0.215(2) 0.22(2) Uani 1.00 d . . . C(5) C 0.310(3) 0.335(1) 0.1892(6) 0.142(9) Uani 1.00 d . . . C(6) C 0.380(2) 0.004(2) 0.1696(7) 0.124(8) Uani 1.00 d . . . C(7) C 0.358(1) -0.014(1) 0.2151(9) 0.123(7) Uani 1.00 d . . . C(8) C 0.422(2) 0.045(2) 0.2422(5) 0.105(7) Uani 1.00 d . . . C(9) C 0.492(1) 0.097(1) 0.2128(8) 0.114(7) Uani 1.00 d . . . C(10) C 0.466(1) 0.074(2) 0.1686(7) 0.116(8) Uani 1.00 d . . . C(11) C -0.1208(7) 0.1793(9) 0.2111(3) 0.048(3) Uani 1.00 d . . . C(12) C -0.1736(10) 0.1087(10) 0.2399(4) 0.072(4) Uani 1.00 d . . . C(13) C -0.186(1) 0.131(1) 0.2857(5) 0.099(6) Uani 1.00 d . . . C(14) C -0.145(1) 0.221(1) 0.3040(4) 0.100(6) Uani 1.00 d . . . C(15) C -0.090(1) 0.2891(10) 0.2766(5) 0.077(5) Uani 1.00 d . . . C(16) C -0.0765(9) 0.268(1) 0.2298(4) 0.070(4) Uani 1.00 d . . . C(17) C -0.2194(7) 0.2384(8) 0.1272(3) 0.046(3) Uani 1.00 d . . . C(18) C -0.2661(8) 0.3180(9) 0.1529(4) 0.062(4) Uani 1.00 d . . . C(19) C -0.3543(10) 0.3736(9) 0.1356(4) 0.074(4) Uani 1.00 d . . . C(20) C -0.3986(10) 0.351(1) 0.0948(5) 0.091(5) Uani 1.00 d . . . C(21) C -0.3529(10) 0.272(1) 0.0678(4) 0.081(5) Uani 1.00 d . . . C(22) C -0.2663(8) 0.2174(8) 0.0853(4) 0.060(4) Uani 1.00 d . . . C(23) C -0.1548(8) 0.0310(8) 0.1365(3) 0.047(3) Uani 1.00 d . . . C(24) C -0.2627(9) 0.0064(9) 0.1435(4) 0.070(4) Uani 1.00 d . . . C(25) C -0.3022(9) -0.0912(10) 0.1323(4) 0.071(4) Uani 1.00 d . . . C(26) C -0.2357(10) -0.1638(9) 0.1148(4) 0.068(4) Uani 1.00 d . . . C(27) C -0.1275(10) -0.1411(9) 0.1091(4) 0.069(4) Uani 1.00 d . . . C(28) C -0.0869(8) -0.0439(8) 0.1198(3) 0.048(3) Uani 1.00 d . . . C(29) C 0.1628(8) 0.3409(8) 0.0416(3) 0.043(3) Uani 1.00 d . . . C(30) C 0.2211(9) 0.2752(8) 0.0128(4) 0.055(4) Uani 1.00 d . . . C(31) C 0.3191(10) 0.307(1) -0.0057(4) 0.070(4) Uani 1.00 d . . . C(32) C 0.3611(10) 0.401(1) 0.0043(4) 0.084(5) Uani 1.00 d . . . C(33) C 0.305(1) 0.467(1) 0.0323(5) 0.085(5) Uani 1.00 d . . . C(34) C 0.2064(10) 0.4370(9) 0.0515(4) 0.062(4) Uani 1.00 d . . . C(35) C -0.0306(8) 0.4057(7) 0.0895(3) 0.042(3) Uani 1.00 d . . . C(36) C 0.0060(9) 0.4450(8) 0.1310(4) 0.059(4) Uani 1.00 d . . . C(37) C -0.044(1) 0.5291(10) 0.1515(4) 0.080(5) Uani 1.00 d . . . C(38) C -0.133(1) 0.5733(9) 0.1316(5) 0.083(5) Uani 1.00 d . . . C(39) C -0.172(1) 0.5345(9) 0.0907(5) 0.079(5) Uani 1.00 d . . . C(40) C -0.1209(9) 0.4532(8) 0.0694(3) 0.058(4) Uani 1.00 d . . . C(41) C -0.0337(7) 0.2424(7) 0.0183(3) 0.039(3) Uani 1.00 d . . . C(42) C -0.0587(8) 0.3066(8) -0.0191(3) 0.053(3) Uani 1.00 d . . . C(43) C -0.1179(10) 0.270(1) -0.0559(4) 0.071(4) Uani 1.00 d . . . C(44) C -0.1478(9) 0.168(1) -0.0575(4) 0.072(4) Uani 1.00 d . . . C(45) C -0.1186(9) 0.1018(9) -0.0226(4) 0.068(4) Uani 1.00 d . . . C(46) C -0.0616(8) 0.1396(8) 0.0155(3) 0.050(3) Uani 1.00 d . . . C(47) C 0.5000 0.0000 0.0000 0.34(4) Uani 1.00 d S . . C(48) C 0.519(5) 0.016(7) 0.044(1) 0.23(3) Uani 0.50 d P . . C(49) C 0.585(6) 0.035(6) -0.027(3) 0.23(3) Uani 0.50 d P . . H(1) H 0.1502 0.3118 0.2027 0.1077 Uiso 1.00 calc . . . H(2) H 0.2072 0.2309 0.2748 0.1778 Uiso 1.00 calc . . . H(3) H 0.4056 0.2502 0.2793 0.2708 Uiso 1.00 calc . . . H(4) H 0.4675 0.3286 0.2058 0.2610 Uiso 1.00 calc . . . H(5) H 0.3087 0.3661 0.1595 0.1658 Uiso 1.00 calc . . . H(6) H 0.3441 -0.0267 0.1438 0.1477 Uiso 1.00 calc . . . H(7) H 0.3047 -0.0604 0.2263 0.1463 Uiso 1.00 calc . . . H(8) H 0.4207 0.0499 0.2749 0.1255 Uiso 1.00 calc . . . H(9) H 0.5492 0.1418 0.2222 0.1356 Uiso 1.00 calc . . . H(10) H 0.4992 0.1013 0.1417 0.1391 Uiso 1.00 calc . . . H(11) H -0.2005 0.0454 0.2277 0.0856 Uiso 1.00 calc . . . H(12) H -0.2235 0.0842 0.3051 0.1177 Uiso 1.00 calc . . . H(13) H -0.1553 0.2363 0.3358 0.1191 Uiso 1.00 calc . . . H(14) H -0.0601 0.3508 0.2894 0.0923 Uiso 1.00 calc . . . H(15) H -0.0369 0.3143 0.2109 0.0840 Uiso 1.00 calc . . . H(16) H -0.2376 0.3346 0.1825 0.0738 Uiso 1.00 calc . . . H(17) H -0.3835 0.4289 0.1532 0.0888 Uiso 1.00 calc . . . H(18) H -0.4604 0.3879 0.0841 0.1086 Uiso 1.00 calc . . . H(19) H -0.3815 0.2560 0.0381 0.0971 Uiso 1.00 calc . . . H(20) H -0.2373 0.1625 0.0674 0.0721 Uiso 1.00 calc . . . H(21) H -0.3103 0.0568 0.1560 0.0832 Uiso 1.00 calc . . . H(22) H -0.3767 -0.1067 0.1371 0.0842 Uiso 1.00 calc . . . H(23) H -0.2632 -0.2299 0.1066 0.0813 Uiso 1.00 calc . . . H(24) H -0.0801 -0.1927 0.0975 0.0825 Uiso 1.00 calc . . . H(25) H -0.0120 -0.0293 0.1156 0.0573 Uiso 1.00 calc . . . H(26) H 0.1933 0.2084 0.0057 0.0660 Uiso 1.00 calc . . . H(27) H 0.3577 0.2614 -0.0256 0.0840 Uiso 1.00 calc . . . H(28) H 0.4293 0.4214 -0.0079 0.1012 Uiso 1.00 calc . . . H(29) H 0.3326 0.5345 0.0386 0.1009 Uiso 1.00 calc . . . H(30) H 0.1690 0.4827 0.0716 0.0744 Uiso 1.00 calc . . . H(31) H 0.0664 0.4136 0.1458 0.0703 Uiso 1.00 calc . . . H(32) H -0.0161 0.5564 0.1796 0.0965 Uiso 1.00 calc . . . H(33) H -0.1685 0.6302 0.1459 0.0989 Uiso 1.00 calc . . . H(34) H -0.2346 0.5642 0.0769 0.0940 Uiso 1.00 calc . . . H(35) H -0.1472 0.4289 0.0406 0.0686 Uiso 1.00 calc . . . H(36) H -0.0346 0.3764 -0.0190 0.0628 Uiso 1.00 calc . . . H(37) H -0.1380 0.3150 -0.0803 0.0852 Uiso 1.00 calc . . . H(38) H -0.1892 0.1429 -0.0828 0.0868 Uiso 1.00 calc . . . H(39) H -0.1366 0.0303 -0.0243 0.0806 Uiso 1.00 calc . . . H(40) H -0.0419 0.0938 0.0398 0.0593 Uiso 1.00 calc . . . H(41) H 0.285(10) 0.243(10) 0.104(4) 0.15(4) Uiso 1.00 calc . . . H(42) H 0.076(7) 0.103(7) 0.223(3) 0.07(2) Uiso 1.00 calc . . . H(43) H 0.5948 0.0154 0.0509 0.2648 Uiso 0.50 calc P . . H(44) H 0.4931 0.0861 0.0527 0.2648 Uiso 0.50 calc P . . H(45) H 0.4827 -0.0312 0.0633 0.2648 Uiso 0.50 calc P . . H(46) H 0.6411 0.0228 -0.0170 0.2488 Uiso 0.50 calc P . . H(47) H 0.5626 -0.0029 -0.0573 0.2488 Uiso 0.50 calc P . . H(48) H 0.5590 0.1053 -0.0342 0.2488 Uiso 0.50 calc P . . 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 Rh 0.0361(4) 0.0421(5) 0.0362(4) 0.0057(4) -0.0022(3) 0.0015(4) Mo 0.0441(6) 0.0679(8) 0.0503(6) 0.0071(5) -0.0070(4) 0.0090(5) S(1) 0.048(2) 0.127(3) 0.047(2) 0.021(2) 0.005(1) 0.014(2) S(2) 0.048(2) 0.061(2) 0.068(2) 0.001(1) -0.006(1) 0.022(2) P(1) 0.040(1) 0.040(2) 0.046(2) 0.004(1) 0.001(1) -0.001(1) P(2) 0.052(2) 0.042(2) 0.035(1) 0.003(1) -0.007(1) 0.000(1) P(3) 0.063(2) 0.076(3) 0.081(3) 0.005(2) -0.010(2) 0.016(2) F(1) 0.069(5) 0.22(1) 0.111(6) -0.021(7) -0.024(5) 0.019(7) F(2) 0.078(5) 0.179(9) 0.146(7) 0.008(6) -0.009(5) 0.018(7) F(3a) 0.16(2) 0.14(2) 0.13(3) -0.06(2) -0.07(2) 0.09(2) F(3b) 0.04(2) 0.36(9) 0.05(2) -0.05(4) -0.03(1) 0.02(5) F(4a) 0.12(1) 0.10(1) 0.14(2) 0.020(10) -0.01(2) -0.05(2) F(4b) 0.24(6) 0.09(3) 0.15(5) 0.02(3) -0.07(6) -0.03(4) F(5a) 0.10(1) 0.21(2) 0.09(1) 0.01(1) 0.016(9) 0.08(2) F(5b) 0.16(4) 0.14(4) 0.08(2) 0.01(3) 0.05(2) -0.01(3) F(6a) 0.16(2) 0.11(2) 0.17(2) 0.05(1) -0.04(1) -0.05(1) F(6b) 0.4(1) 0.08(3) 0.24(8) -0.06(5) -0.02(7) 0.02(4) O 0.26(6) 0.34(7) 0.26(6) -0.03(5) 0.00(6) 0.01(5) C(1) 0.10(1) 0.048(9) 0.13(1) 0.025(8) -0.04(1) -0.014(9) C(2) 0.28(3) 0.08(1) 0.09(2) 0.01(2) 0.05(2) -0.01(1) C(3) 0.35(5) 0.12(2) 0.18(3) 0.09(3) -0.21(4) -0.07(2) C(4) 0.07(1) 0.17(3) 0.42(6) -0.04(2) -0.03(2) -0.11(3) C(5) 0.27(3) 0.07(1) 0.09(1) -0.07(2) 0.05(2) -0.002(9) C(6) 0.14(2) 0.14(2) 0.10(1) 0.10(1) -0.07(1) -0.03(1) C(7) 0.08(1) 0.07(1) 0.21(2) 0.028(9) -0.08(1) 0.01(1) C(8) 0.12(1) 0.12(1) 0.08(1) 0.06(1) 0.00(1) 0.02(1) C(9) 0.06(1) 0.14(2) 0.14(2) 0.03(1) -0.05(1) -0.01(1) C(10) 0.06(1) 0.17(2) 0.12(2) 0.07(1) 0.02(1) 0.03(1) C(11) 0.043(6) 0.056(7) 0.046(6) 0.017(6) -0.009(5) -0.009(6) C(12) 0.078(9) 0.088(10) 0.048(7) 0.008(7) 0.018(6) 0.006(7) C(13) 0.12(1) 0.11(1) 0.07(1) 0.01(1) 0.038(9) 0.010(9) C(14) 0.13(1) 0.13(2) 0.039(8) 0.05(1) 0.007(8) -0.016(9) C(15) 0.09(1) 0.070(10) 0.067(9) 0.028(8) 0.003(8) -0.020(7) C(16) 0.066(8) 0.09(1) 0.052(8) 0.016(7) 0.007(6) -0.011(7) C(17) 0.038(6) 0.041(6) 0.059(7) 0.004(5) 0.000(5) -0.004(6) C(18) 0.056(7) 0.063(8) 0.067(7) 0.024(7) -0.003(5) 0.001(7) C(19) 0.070(9) 0.070(9) 0.083(10) 0.039(7) 0.010(7) 0.001(7) C(20) 0.065(9) 0.12(1) 0.09(1) 0.035(9) -0.028(8) 0.017(9) C(21) 0.061(8) 0.12(1) 0.065(8) 0.015(8) -0.031(7) 0.004(8) C(22) 0.046(7) 0.072(8) 0.063(8) 0.013(6) -0.007(6) 0.000(6) C(23) 0.044(6) 0.045(7) 0.051(7) 0.008(5) 0.009(5) 0.004(5) C(24) 0.053(8) 0.047(8) 0.11(1) -0.002(6) 0.007(7) -0.016(7) C(25) 0.054(8) 0.062(9) 0.096(10) 0.000(7) -0.003(7) -0.005(8) C(26) 0.064(8) 0.058(8) 0.082(8) -0.006(7) -0.013(6) -0.016(7) C(27) 0.076(9) 0.044(7) 0.087(9) 0.008(7) 0.005(7) -0.008(7) C(28) 0.044(6) 0.045(7) 0.056(7) 0.008(5) 0.008(5) 0.002(5) C(29) 0.056(6) 0.040(6) 0.033(5) -0.005(5) -0.013(5) 0.011(5) C(30) 0.056(7) 0.060(8) 0.050(7) -0.005(6) -0.009(6) 0.000(6) C(31) 0.069(8) 0.10(1) 0.043(6) -0.005(8) 0.011(6) 0.005(7) C(32) 0.054(9) 0.14(1) 0.061(9) -0.022(9) -0.020(7) 0.002(9) C(33) 0.09(1) 0.10(1) 0.073(9) -0.047(9) -0.010(8) 0.008(8) C(34) 0.074(8) 0.059(8) 0.054(7) 0.000(7) -0.012(6) 0.001(6) C(35) 0.064(7) 0.031(6) 0.031(5) -0.002(5) -0.011(5) 0.005(5) C(36) 0.062(8) 0.050(7) 0.064(8) 0.008(6) -0.019(6) -0.007(6) C(37) 0.11(1) 0.063(9) 0.068(9) 0.013(8) 0.009(8) -0.008(7) C(38) 0.11(1) 0.049(8) 0.09(1) 0.022(8) -0.009(9) -0.012(8) C(39) 0.10(1) 0.044(8) 0.09(1) 0.033(7) -0.008(8) 0.007(7) C(40) 0.074(8) 0.051(7) 0.048(7) 0.014(6) -0.006(6) 0.016(6) C(41) 0.041(6) 0.041(6) 0.034(6) 0.002(5) -0.009(4) -0.008(5) C(42) 0.061(7) 0.057(7) 0.040(6) 0.014(6) 0.001(5) 0.000(6) C(43) 0.082(9) 0.082(9) 0.050(8) 0.013(8) -0.015(7) -0.007(7) C(44) 0.066(8) 0.10(1) 0.047(7) 0.013(9) -0.008(6) -0.027(8) C(45) 0.063(8) 0.063(8) 0.077(9) -0.010(7) -0.005(7) -0.027(7) C(46) 0.064(7) 0.042(7) 0.043(6) 0.009(6) 0.000(5) -0.006(5) C(47) 0.19(6) 0.26(5) 0.6(1) -0.08(4) -0.23(7) 0.29(7) C(48) 0.07(3) 0.5(1) 0.14(4) 0.03(6) 0.03(3) 0.16(5) C(49) 0.19(6) 0.27(8) 0.22(7) -0.14(6) 0.05(5) 0.05(5) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00029|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3523 _refine_ls_number_parameters 609 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0472 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0487 _refine_ls_wR_factor_gt 0.0487 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.211 _refine_ls_shift/su_max 0.8310 _refine_ls_shift/su_mean 0.0440 _refine_diff_density_min -0.38 _refine_diff_density_max 0.48 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh S(1) 2.362(3) 1_555 1_555 yes Rh S(2) 2.390(3) 1_555 1_555 yes Rh P(1) 2.266(3) 1_555 1_555 yes Rh P(2) 2.234(3) 1_555 1_555 yes Mo S(1) 2.510(3) 1_555 1_555 yes Mo S(2) 2.521(3) 1_555 1_555 yes Mo C(1) 2.28(1) 1_555 1_555 yes Mo C(2) 2.24(2) 1_555 1_555 yes Mo C(3) 2.27(2) 1_555 1_555 yes Mo C(4) 2.30(2) 1_555 1_555 yes Mo C(5) 2.32(2) 1_555 1_555 yes Mo C(6) 2.27(2) 1_555 1_555 yes Mo C(7) 2.31(1) 1_555 1_555 yes Mo C(8) 2.32(1) 1_555 1_555 yes Mo C(9) 2.31(1) 1_555 1_555 yes Mo C(10) 2.26(1) 1_555 1_555 yes P(1) C(11) 1.835(10) 1_555 1_555 yes P(1) C(17) 1.842(10) 1_555 1_555 yes P(1) C(23) 1.83(1) 1_555 1_555 yes P(2) C(29) 1.836(10) 1_555 1_555 yes P(2) C(35) 1.834(10) 1_555 1_555 yes P(2) C(41) 1.830(9) 1_555 1_555 yes P(3) F(1) 1.519(7) 1_555 1_555 yes P(3) F(2) 1.591(8) 1_555 1_555 yes P(3) F(3a) 1.53(2) 1_555 1_555 yes P(3) F(3b) 1.58(5) 1_555 1_555 yes P(3) F(4a) 1.58(2) 1_555 1_555 yes P(3) F(4b) 1.43(6) 1_555 1_555 yes P(3) F(5a) 1.58(2) 1_555 1_555 yes P(3) F(5b) 1.53(4) 1_555 1_555 yes P(3) F(6a) 1.58(2) 1_555 1_555 yes P(3) F(6b) 1.58(5) 1_555 1_555 yes O C(47) 1.32(5) 1_555 1_555 yes C(1) C(2) 1.32(2) 1_555 1_555 yes C(1) C(5) 1.33(2) 1_555 1_555 yes C(2) C(3) 1.33(4) 1_555 1_555 yes C(3) C(4) 1.36(4) 1_555 1_555 yes C(4) C(5) 1.30(3) 1_555 1_555 yes C(6) C(7) 1.37(2) 1_555 1_555 yes C(6) C(10) 1.40(2) 1_555 1_555 yes C(7) C(8) 1.35(2) 1_555 1_555 yes C(8) C(9) 1.38(2) 1_555 1_555 yes C(9) C(10) 1.35(2) 1_555 1_555 yes C(11) C(12) 1.40(1) 1_555 1_555 yes C(11) C(16) 1.38(1) 1_555 1_555 yes C(12) C(13) 1.37(2) 1_555 1_555 yes C(13) C(14) 1.37(2) 1_555 1_555 yes C(14) C(15) 1.37(2) 1_555 1_555 yes C(15) C(16) 1.39(1) 1_555 1_555 yes C(17) C(18) 1.39(1) 1_555 1_555 yes C(17) C(22) 1.37(1) 1_555 1_555 yes C(18) C(19) 1.40(1) 1_555 1_555 yes C(19) C(20) 1.33(2) 1_555 1_555 yes C(20) C(21) 1.41(2) 1_555 1_555 yes C(21) C(22) 1.37(1) 1_555 1_555 yes C(23) C(24) 1.38(1) 1_555 1_555 yes C(23) C(28) 1.37(1) 1_555 1_555 yes C(24) C(25) 1.39(1) 1_555 1_555 yes C(25) C(26) 1.35(1) 1_555 1_555 yes C(26) C(27) 1.38(1) 1_555 1_555 yes C(27) C(28) 1.39(1) 1_555 1_555 yes C(29) C(30) 1.39(1) 1_555 1_555 yes C(29) C(34) 1.38(1) 1_555 1_555 yes C(30) C(31) 1.39(1) 1_555 1_555 yes C(31) C(32) 1.36(2) 1_555 1_555 yes C(32) C(33) 1.37(2) 1_555 1_555 yes C(33) C(34) 1.39(2) 1_555 1_555 yes C(35) C(36) 1.38(1) 1_555 1_555 yes C(35) C(40) 1.40(1) 1_555 1_555 yes C(36) C(37) 1.39(1) 1_555 1_555 yes C(37) C(38) 1.37(2) 1_555 1_555 yes C(38) C(39) 1.37(2) 1_555 1_555 yes C(39) C(40) 1.37(1) 1_555 1_555 yes C(41) C(42) 1.40(1) 1_555 1_555 yes C(41) C(46) 1.37(1) 1_555 1_555 yes C(42) C(43) 1.38(1) 1_555 1_555 yes C(43) C(44) 1.36(2) 1_555 1_555 yes C(44) C(45) 1.37(2) 1_555 1_555 yes C(45) C(46) 1.39(1) 1_555 1_555 yes C(47) C(48) 1.32(5) 1_555 1_555 yes C(47) C(49) 1.38(5) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Rh S(2) 75.9(1) 1_555 1_555 1_555 yes S(1) Rh P(1) 166.5(1) 1_555 1_555 1_555 yes S(1) Rh P(2) 96.1(1) 1_555 1_555 1_555 yes S(2) Rh P(1) 91.95(10) 1_555 1_555 1_555 yes S(2) Rh P(2) 171.0(1) 1_555 1_555 1_555 yes P(1) Rh P(2) 96.39(10) 1_555 1_555 1_555 yes S(1) Mo S(2) 71.0(1) 1_555 1_555 1_555 yes S(1) Mo C(1) 90.2(5) 1_555 1_555 1_555 yes S(1) Mo C(2) 123.3(8) 1_555 1_555 1_555 yes S(1) Mo C(3) 137.4(7) 1_555 1_555 1_555 yes S(1) Mo C(4) 106(1) 1_555 1_555 1_555 yes S(1) Mo C(5) 81.4(5) 1_555 1_555 1_555 yes S(1) Mo C(6) 77.8(4) 1_555 1_555 1_555 yes S(1) Mo C(7) 108.0(6) 1_555 1_555 1_555 yes S(1) Mo C(8) 135.8(4) 1_555 1_555 1_555 yes S(1) Mo C(9) 117.6(6) 1_555 1_555 1_555 yes S(1) Mo C(10) 84.0(6) 1_555 1_555 1_555 yes S(2) Mo C(1) 84.0(4) 1_555 1_555 1_555 yes S(2) Mo C(2) 88.8(8) 1_555 1_555 1_555 yes S(2) Mo C(3) 121(1) 1_555 1_555 1_555 yes S(2) Mo C(4) 139.0(6) 1_555 1_555 1_555 yes S(2) Mo C(5) 111.1(8) 1_555 1_555 1_555 yes S(2) Mo C(6) 85.0(6) 1_555 1_555 1_555 yes S(2) Mo C(7) 79.3(4) 1_555 1_555 1_555 yes S(2) Mo C(8) 106.8(6) 1_555 1_555 1_555 yes S(2) Mo C(9) 135.7(5) 1_555 1_555 1_555 yes S(2) Mo C(10) 120.1(7) 1_555 1_555 1_555 yes C(1) Mo C(2) 33.9(6) 1_555 1_555 1_555 yes C(1) Mo C(3) 55.4(8) 1_555 1_555 1_555 yes C(1) Mo C(4) 55.1(7) 1_555 1_555 1_555 yes C(1) Mo C(5) 33.5(6) 1_555 1_555 1_555 yes C(1) Mo C(6) 165.9(5) 1_555 1_555 1_555 yes C(1) Mo C(7) 149.4(9) 1_555 1_555 1_555 yes C(1) Mo C(8) 133.9(6) 1_555 1_555 1_555 yes C(1) Mo C(9) 135.7(5) 1_555 1_555 1_555 yes C(1) Mo C(10) 151.2(8) 1_555 1_555 1_555 yes C(2) Mo C(3) 34.2(9) 1_555 1_555 1_555 yes C(2) Mo C(4) 57(1) 1_555 1_555 1_555 yes C(2) Mo C(5) 56.9(6) 1_555 1_555 1_555 yes C(2) Mo C(6) 154.5(9) 1_555 1_555 1_555 yes C(2) Mo C(7) 119.8(9) 1_555 1_555 1_555 yes C(2) Mo C(8) 100.4(8) 1_555 1_555 1_555 yes C(2) Mo C(9) 113.7(10) 1_555 1_555 1_555 yes C(2) Mo C(10) 146(1) 1_555 1_555 1_555 yes C(3) Mo C(4) 34(1) 1_555 1_555 1_555 yes C(3) Mo C(5) 56.1(8) 1_555 1_555 1_555 yes C(3) Mo C(6) 138.7(8) 1_555 1_555 1_555 yes C(3) Mo C(7) 114.2(9) 1_555 1_555 1_555 yes C(3) Mo C(8) 82.7(8) 1_555 1_555 1_555 yes C(3) Mo C(9) 82(1) 1_555 1_555 1_555 yes C(3) Mo C(10) 113(1) 1_555 1_555 1_555 yes C(4) Mo C(5) 32.9(8) 1_555 1_555 1_555 yes C(4) Mo C(6) 135.6(9) 1_555 1_555 1_555 yes C(4) Mo C(7) 135.3(10) 1_555 1_555 1_555 yes C(4) Mo C(8) 101(1) 1_555 1_555 1_555 yes C(4) Mo C(9) 82.9(8) 1_555 1_555 1_555 yes C(4) Mo C(10) 99.8(9) 1_555 1_555 1_555 yes C(5) Mo C(6) 147.7(9) 1_555 1_555 1_555 yes C(5) Mo C(7) 168.2(8) 1_555 1_555 1_555 yes C(5) Mo C(8) 134.4(9) 1_555 1_555 1_555 yes C(5) Mo C(9) 113.2(9) 1_555 1_555 1_555 yes C(5) Mo C(10) 117.8(9) 1_555 1_555 1_555 yes C(6) Mo C(7) 34.7(6) 1_555 1_555 1_555 yes C(6) Mo C(8) 58.2(5) 1_555 1_555 1_555 yes C(6) Mo C(9) 58.0(6) 1_555 1_555 1_555 yes C(6) Mo C(10) 36.0(6) 1_555 1_555 1_555 yes C(7) Mo C(8) 33.9(5) 1_555 1_555 1_555 yes C(7) Mo C(9) 56.4(6) 1_555 1_555 1_555 yes C(7) Mo C(10) 57.7(7) 1_555 1_555 1_555 yes C(8) Mo C(9) 34.7(5) 1_555 1_555 1_555 yes C(8) Mo C(10) 58.3(5) 1_555 1_555 1_555 yes C(9) Mo C(10) 34.4(5) 1_555 1_555 1_555 yes Rh S(1) Mo 97.7(1) 1_555 1_555 1_555 yes Rh S(1) H(41) 103(6) 1_555 1_555 1_555 no Mo S(1) H(41) 102(6) 1_555 1_555 1_555 no Rh S(2) Mo 96.7(1) 1_555 1_555 1_555 yes Rh S(2) H(42) 103(3) 1_555 1_555 1_555 no Mo S(2) H(42) 109(3) 1_555 1_555 1_555 no Rh P(1) C(11) 111.3(3) 1_555 1_555 1_555 yes Rh P(1) C(17) 125.8(3) 1_555 1_555 1_555 yes Rh P(1) C(23) 112.1(3) 1_555 1_555 1_555 yes C(11) P(1) C(17) 100.3(4) 1_555 1_555 1_555 yes C(11) P(1) C(23) 105.4(5) 1_555 1_555 1_555 yes C(17) P(1) C(23) 99.7(4) 1_555 1_555 1_555 yes Rh P(2) C(29) 114.4(3) 1_555 1_555 1_555 yes Rh P(2) C(35) 110.4(3) 1_555 1_555 1_555 yes Rh P(2) C(41) 119.1(3) 1_555 1_555 1_555 yes C(29) P(2) C(35) 103.7(4) 1_555 1_555 1_555 yes C(29) P(2) C(41) 100.5(4) 1_555 1_555 1_555 yes C(35) P(2) C(41) 107.3(4) 1_555 1_555 1_555 yes F(1) P(3) F(2) 177.0(6) 1_555 1_555 1_555 yes F(1) P(3) F(3a) 92(1) 1_555 1_555 1_555 yes F(1) P(3) F(3b) 92(1) 1_555 1_555 1_555 yes F(1) P(3) F(4a) 90.7(9) 1_555 1_555 1_555 yes F(1) P(3) F(4b) 83(2) 1_555 1_555 1_555 yes F(1) P(3) F(5a) 93.3(7) 1_555 1_555 1_555 yes F(1) P(3) F(5b) 75(1) 1_555 1_555 1_555 yes F(1) P(3) F(6a) 97.4(8) 1_555 1_555 1_555 yes F(1) P(3) F(6b) 76(3) 1_555 1_555 1_555 yes F(2) P(3) F(3a) 88.3(10) 1_555 1_555 1_555 yes F(2) P(3) F(3b) 86(1) 1_555 1_555 1_555 yes F(2) P(3) F(4a) 86.4(9) 1_555 1_555 1_555 yes F(2) P(3) F(4b) 93(2) 1_555 1_555 1_555 yes F(2) P(3) F(5a) 86.1(7) 1_555 1_555 1_555 yes F(2) P(3) F(5b) 105(1) 1_555 1_555 1_555 yes F(2) P(3) F(6a) 85.5(8) 1_555 1_555 1_555 yes F(2) P(3) F(6b) 106(3) 1_555 1_555 1_555 yes F(3a) P(3) F(4a) 91(1) 1_555 1_555 1_555 yes F(3a) P(3) F(5a) 173(1) 1_555 1_555 1_555 yes F(3a) P(3) F(6a) 89(1) 1_555 1_555 1_555 yes F(3b) P(3) F(4b) 90(2) 1_555 1_555 1_555 yes F(3b) P(3) F(5b) 166(2) 1_555 1_555 1_555 yes F(3b) P(3) F(6b) 82(3) 1_555 1_555 1_555 yes F(4a) P(3) F(5a) 90(1) 1_555 1_555 1_555 yes F(4a) P(3) F(6a) 171(1) 1_555 1_555 1_555 yes F(4b) P(3) F(5b) 93(2) 1_555 1_555 1_555 yes F(4b) P(3) F(6b) 159(4) 1_555 1_555 1_555 yes F(5a) P(3) F(6a) 87(1) 1_555 1_555 1_555 yes F(5b) P(3) F(6b) 89(2) 1_555 1_555 1_555 yes Mo C(1) C(2) 71.4(10) 1_555 1_555 1_555 yes Mo C(1) C(5) 74(1) 1_555 1_555 1_555 yes Mo C(1) H(1) 120.8(10) 1_555 1_555 1_555 no C(2) C(1) C(5) 110(1) 1_555 1_555 1_555 yes C(2) C(1) H(1) 124(2) 1_555 1_555 1_555 no C(5) C(1) H(1) 125(2) 1_555 1_555 1_555 no Mo C(2) C(1) 74.7(10) 1_555 1_555 1_555 yes Mo C(2) C(3) 73(1) 1_555 1_555 1_555 yes Mo C(2) H(2) 116(1) 1_555 1_555 1_555 no C(1) C(2) C(3) 106(2) 1_555 1_555 1_555 yes C(1) C(2) H(2) 127(3) 1_555 1_555 1_555 no C(3) C(2) H(2) 126(3) 1_555 1_555 1_555 no Mo C(3) C(2) 71(1) 1_555 1_555 1_555 yes Mo C(3) C(4) 73(1) 1_555 1_555 1_555 yes Mo C(3) H(3) 120(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 108(2) 1_555 1_555 1_555 yes C(2) C(3) H(3) 127(4) 1_555 1_555 1_555 no C(4) C(3) H(3) 124(4) 1_555 1_555 1_555 no Mo C(4) C(3) 71(1) 1_555 1_555 1_555 yes Mo C(4) C(5) 74(1) 1_555 1_555 1_555 yes Mo C(4) H(4) 119(2) 1_555 1_555 1_555 no C(3) C(4) C(5) 108(2) 1_555 1_555 1_555 yes C(3) C(4) H(4) 127(4) 1_555 1_555 1_555 no C(5) C(4) H(4) 124(4) 1_555 1_555 1_555 no Mo C(5) C(1) 72.0(9) 1_555 1_555 1_555 yes Mo C(5) C(4) 72(1) 1_555 1_555 1_555 yes Mo C(5) H(5) 121(1) 1_555 1_555 1_555 no C(1) C(5) C(4) 107(2) 1_555 1_555 1_555 yes C(1) C(5) H(5) 125(3) 1_555 1_555 1_555 no C(4) C(5) H(5) 127(3) 1_555 1_555 1_555 no Mo C(6) C(7) 74.4(10) 1_555 1_555 1_555 yes Mo C(6) C(10) 71(1) 1_555 1_555 1_555 yes Mo C(6) H(6) 118(1) 1_555 1_555 1_555 no C(7) C(6) C(10) 106(1) 1_555 1_555 1_555 yes C(7) C(6) H(6) 126(3) 1_555 1_555 1_555 no C(10) C(6) H(6) 127(2) 1_555 1_555 1_555 no Mo C(7) C(6) 70.9(10) 1_555 1_555 1_555 yes Mo C(7) C(8) 73.5(9) 1_555 1_555 1_555 yes Mo C(7) H(7) 122(1) 1_555 1_555 1_555 no C(6) C(7) C(8) 110(1) 1_555 1_555 1_555 yes C(6) C(7) H(7) 124(2) 1_555 1_555 1_555 no C(8) C(7) H(7) 124(2) 1_555 1_555 1_555 no Mo C(8) C(7) 72.7(9) 1_555 1_555 1_555 yes Mo C(8) C(9) 72.3(8) 1_555 1_555 1_555 yes Mo C(8) H(8) 120(1) 1_555 1_555 1_555 no C(7) C(8) C(9) 106(1) 1_555 1_555 1_555 yes C(7) C(8) H(8) 127(2) 1_555 1_555 1_555 no C(9) C(8) H(8) 126(2) 1_555 1_555 1_555 no Mo C(9) C(8) 72.9(8) 1_555 1_555 1_555 yes Mo C(9) C(10) 70.7(8) 1_555 1_555 1_555 yes Mo C(9) H(9) 122(1) 1_555 1_555 1_555 no C(8) C(9) C(10) 109(1) 1_555 1_555 1_555 yes C(8) C(9) H(9) 125(2) 1_555 1_555 1_555 no C(10) C(9) H(9) 125(2) 1_555 1_555 1_555 no Mo C(10) C(6) 72.2(9) 1_555 1_555 1_555 yes Mo C(10) C(9) 74.9(9) 1_555 1_555 1_555 yes Mo C(10) H(10) 118(1) 1_555 1_555 1_555 no C(6) C(10) C(9) 107(1) 1_555 1_555 1_555 yes C(6) C(10) H(10) 125(2) 1_555 1_555 1_555 no C(9) C(10) H(10) 126(2) 1_555 1_555 1_555 no P(1) C(11) C(12) 124.1(9) 1_555 1_555 1_555 yes P(1) C(11) C(16) 116.5(9) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.4(10) 1_555 1_555 1_555 yes C(11) C(12) C(13) 119(1) 1_555 1_555 1_555 yes C(11) C(12) H(11) 120(1) 1_555 1_555 1_555 no C(13) C(12) H(11) 120(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 120(1) 1_555 1_555 1_555 yes C(12) C(13) H(12) 119(1) 1_555 1_555 1_555 no C(14) C(13) H(12) 119(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 120(1) 1_555 1_555 1_555 yes C(13) C(14) H(13) 120(1) 1_555 1_555 1_555 no C(15) C(14) H(13) 119(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 119(1) 1_555 1_555 1_555 yes C(14) C(15) H(14) 120(1) 1_555 1_555 1_555 no C(16) C(15) H(14) 119(1) 1_555 1_555 1_555 no C(11) C(16) C(15) 120(1) 1_555 1_555 1_555 yes C(11) C(16) H(15) 120(1) 1_555 1_555 1_555 no C(15) C(16) H(15) 119(1) 1_555 1_555 1_555 no P(1) C(17) C(18) 122.4(8) 1_555 1_555 1_555 yes P(1) C(17) C(22) 121.2(8) 1_555 1_555 1_555 yes C(18) C(17) C(22) 116.4(9) 1_555 1_555 1_555 yes C(17) C(18) C(19) 120.7(10) 1_555 1_555 1_555 yes C(17) C(18) H(16) 119.7(10) 1_555 1_555 1_555 no C(19) C(18) H(16) 119(1) 1_555 1_555 1_555 no C(18) C(19) C(20) 121(1) 1_555 1_555 1_555 yes C(18) C(19) H(17) 119(1) 1_555 1_555 1_555 no C(20) C(19) H(17) 119(1) 1_555 1_555 1_555 no C(19) C(20) C(21) 119(1) 1_555 1_555 1_555 yes C(19) C(20) H(18) 120(1) 1_555 1_555 1_555 no C(21) C(20) H(18) 120(1) 1_555 1_555 1_555 no C(20) C(21) C(22) 118(1) 1_555 1_555 1_555 yes C(20) C(21) H(19) 120(1) 1_555 1_555 1_555 no C(22) C(21) H(19) 120(1) 1_555 1_555 1_555 no C(17) C(22) C(21) 123(1) 1_555 1_555 1_555 yes C(17) C(22) H(20) 118(1) 1_555 1_555 1_555 no C(21) C(22) H(20) 118(1) 1_555 1_555 1_555 no P(1) C(23) C(24) 120.8(8) 1_555 1_555 1_555 yes P(1) C(23) C(28) 120.6(8) 1_555 1_555 1_555 yes C(24) C(23) C(28) 118.6(10) 1_555 1_555 1_555 yes C(23) C(24) C(25) 120(1) 1_555 1_555 1_555 yes C(23) C(24) H(21) 119(1) 1_555 1_555 1_555 no C(25) C(24) H(21) 119(1) 1_555 1_555 1_555 no C(24) C(25) C(26) 120(1) 1_555 1_555 1_555 yes C(24) C(25) H(22) 119(1) 1_555 1_555 1_555 no C(26) C(25) H(22) 119(1) 1_555 1_555 1_555 no C(25) C(26) C(27) 119(1) 1_555 1_555 1_555 yes C(25) C(26) H(23) 120(1) 1_555 1_555 1_555 no C(27) C(26) H(23) 120(1) 1_555 1_555 1_555 no C(26) C(27) C(28) 121(1) 1_555 1_555 1_555 yes C(26) C(27) H(24) 119(1) 1_555 1_555 1_555 no C(28) C(27) H(24) 119(1) 1_555 1_555 1_555 no C(23) C(28) C(27) 119.8(10) 1_555 1_555 1_555 yes C(23) C(28) H(25) 120(1) 1_555 1_555 1_555 no C(27) C(28) H(25) 120(1) 1_555 1_555 1_555 no P(2) C(29) C(30) 117.8(8) 1_555 1_555 1_555 yes P(2) C(29) C(34) 123.8(9) 1_555 1_555 1_555 yes C(30) C(29) C(34) 118.1(10) 1_555 1_555 1_555 yes C(29) C(30) C(31) 120(1) 1_555 1_555 1_555 yes C(29) C(30) H(26) 119(1) 1_555 1_555 1_555 no C(31) C(30) H(26) 119(1) 1_555 1_555 1_555 no C(30) C(31) C(32) 120(1) 1_555 1_555 1_555 yes C(30) C(31) H(27) 119(1) 1_555 1_555 1_555 no C(32) C(31) H(27) 119(1) 1_555 1_555 1_555 no C(31) C(32) C(33) 119(1) 1_555 1_555 1_555 yes C(31) C(32) H(28) 120(1) 1_555 1_555 1_555 no C(33) C(32) H(28) 119(1) 1_555 1_555 1_555 no C(32) C(33) C(34) 120(1) 1_555 1_555 1_555 yes C(32) C(33) H(29) 119(1) 1_555 1_555 1_555 no C(34) C(33) H(29) 119(1) 1_555 1_555 1_555 no C(29) C(34) C(33) 120(1) 1_555 1_555 1_555 yes C(29) C(34) H(30) 119(1) 1_555 1_555 1_555 no C(33) C(34) H(30) 119(1) 1_555 1_555 1_555 no P(2) C(35) C(36) 115.3(7) 1_555 1_555 1_555 yes P(2) C(35) C(40) 127.1(7) 1_555 1_555 1_555 yes C(36) C(35) C(40) 117.4(9) 1_555 1_555 1_555 yes C(35) C(36) C(37) 121(1) 1_555 1_555 1_555 yes C(35) C(36) H(31) 119(1) 1_555 1_555 1_555 no C(37) C(36) H(31) 119(1) 1_555 1_555 1_555 no C(36) C(37) C(38) 120(1) 1_555 1_555 1_555 yes C(36) C(37) H(32) 119(1) 1_555 1_555 1_555 no C(38) C(37) H(32) 119(1) 1_555 1_555 1_555 no C(37) C(38) C(39) 119(1) 1_555 1_555 1_555 yes C(37) C(38) H(33) 120(1) 1_555 1_555 1_555 no C(39) C(38) H(33) 120(1) 1_555 1_555 1_555 no C(38) C(39) C(40) 120(1) 1_555 1_555 1_555 yes C(38) C(39) H(34) 119(1) 1_555 1_555 1_555 no C(40) C(39) H(34) 119(1) 1_555 1_555 1_555 no C(35) C(40) C(39) 121(1) 1_555 1_555 1_555 yes C(35) C(40) H(35) 119(1) 1_555 1_555 1_555 no C(39) C(40) H(35) 119(1) 1_555 1_555 1_555 no P(2) C(41) C(42) 122.2(8) 1_555 1_555 1_555 yes P(2) C(41) C(46) 119.6(8) 1_555 1_555 1_555 yes C(42) C(41) C(46) 118.2(9) 1_555 1_555 1_555 yes C(41) C(42) C(43) 120(1) 1_555 1_555 1_555 yes C(41) C(42) H(36) 119.6(10) 1_555 1_555 1_555 no C(43) C(42) H(36) 119(1) 1_555 1_555 1_555 no C(42) C(43) C(44) 120(1) 1_555 1_555 1_555 yes C(42) C(43) H(37) 119(1) 1_555 1_555 1_555 no C(44) C(43) H(37) 119(1) 1_555 1_555 1_555 no C(43) C(44) C(45) 120(1) 1_555 1_555 1_555 yes C(43) C(44) H(38) 119(1) 1_555 1_555 1_555 no C(45) C(44) H(38) 119(1) 1_555 1_555 1_555 no C(44) C(45) C(46) 119(1) 1_555 1_555 1_555 yes C(44) C(45) H(39) 120(1) 1_555 1_555 1_555 no C(46) C(45) H(39) 119(1) 1_555 1_555 1_555 no C(41) C(46) C(45) 120.7(10) 1_555 1_555 1_555 yes C(41) C(46) H(40) 119(1) 1_555 1_555 1_555 no C(45) C(46) H(40) 119(1) 1_555 1_555 1_555 no O C(47) O 180.0 1_555 1_555 3_655 yes O C(47) C(48) 110(2) 1_555 1_555 1_555 yes O C(47) C(48) 69(2) 1_555 1_555 3_655 yes O C(47) C(49) 123(3) 1_555 1_555 1_555 yes O C(47) C(49) 56(3) 1_555 1_555 3_655 yes O C(47) C(48) 69(2) 3_655 1_555 1_555 yes O C(47) C(48) 110(2) 3_655 1_555 3_655 yes O C(47) C(49) 56(3) 3_655 1_555 1_555 yes O C(47) C(49) 123(3) 3_655 1_555 3_655 yes C(48) C(47) C(48) 180.0 1_555 1_555 3_655 yes C(48) C(47) C(49) 111(3) 1_555 1_555 1_555 yes C(48) C(47) C(49) 68(3) 1_555 1_555 3_655 yes C(48) C(47) C(49) 68(3) 3_655 1_555 1_555 yes C(48) C(47) C(49) 111(3) 3_655 1_555 3_655 yes C(49) C(47) C(49) 180.0 1_555 1_555 3_655 yes O C(48) C(47) 54(2) 3_655 1_555 1_555 yes O C(48) C(49) 102(5) 3_655 1_555 3_655 yes O C(48) H(43) 57(4) 3_655 1_555 1_555 no O C(48) H(44) 131(5) 3_655 1_555 1_555 no O C(48) H(45) 121(8) 3_655 1_555 1_555 no O C(48) H(47) 144(7) 3_655 1_555 3_655 no C(47) C(48) C(49) 57(3) 1_555 1_555 3_655 yes C(47) C(48) H(43) 111(4) 1_555 1_555 1_555 no C(47) C(48) H(44) 109(4) 1_555 1_555 1_555 no C(47) C(48) H(45) 112(6) 1_555 1_555 1_555 no C(47) C(48) H(47) 98(4) 1_555 1_555 3_655 no C(49) C(48) H(43) 152(9) 3_655 1_555 1_555 no C(49) C(48) H(44) 101(5) 3_655 1_555 1_555 no C(49) C(48) H(45) 60(4) 3_655 1_555 1_555 no C(49) C(48) H(47) 43(3) 3_655 1_555 3_655 no H(43) C(48) H(44) 106(7) 1_555 1_555 1_555 no H(43) C(48) H(45) 110(5) 1_555 1_555 1_555 no H(43) C(48) H(47) 146(4) 1_555 1_555 3_655 no H(44) C(48) H(45) 107(5) 1_555 1_555 1_555 no H(44) C(48) H(47) 75(4) 1_555 1_555 3_655 no H(45) C(48) H(47) 41(2) 1_555 1_555 3_655 no O C(49) C(47) 59(4) 3_655 1_555 1_555 yes O C(49) C(48) 100(6) 3_655 1_555 3_655 yes O C(49) H(46) 55(6) 3_655 1_555 1_555 no O C(49) H(47) 119(8) 3_655 1_555 1_555 no O C(49) H(48) 137(9) 3_655 1_555 1_555 no C(47) C(49) C(48) 53(2) 1_555 1_555 3_655 yes C(47) C(49) H(46) 114(6) 1_555 1_555 1_555 no C(47) C(49) H(47) 97(5) 1_555 1_555 1_555 no C(47) C(49) H(48) 100(6) 1_555 1_555 1_555 no C(48) C(49) H(46) 143(10) 3_655 1_555 1_555 no C(48) C(49) H(47) 45(3) 3_655 1_555 1_555 no C(48) C(49) H(48) 93(7) 3_655 1_555 1_555 no H(46) C(49) H(47) 117(9) 1_555 1_555 1_555 no H(46) C(49) H(48) 123(8) 1_555 1_555 1_555 no H(47) C(49) H(48) 99(7) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ #===END data_[Cp2W(mu-S)2Rh(PPh3)2]_(8) _database_code_CSD 170945 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Mar 31 21:22:09 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1194.17 _chemical_formula_analytical ? _chemical_formula_sum 'C48.25 H44.50 F6 O0.75 P3 S2 Rh W ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.005(2) _cell_length_b 36.622(2) _cell_length_c 12.020(2) _cell_angle_alpha 90 _cell_angle_beta 98.06(1) _cell_angle_gamma 90 _cell_volume 4796(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 18.6 _cell_measurement_theta_max 19.6 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'darkbrown' _exptl_crystal_size_max 0.550 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.654 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2360.00 _exptl_absorpt_coefficient_mu 2.987 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -3.07 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 3 0 -2 4 -1 -1 4 -1 _diffrn_reflns_number 14959 _reflns_number_total 14172 _reflns_number_gt 9159 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_av_sigmaI/netI 0.068 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 51 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 30.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01547 _diffrn_orient_matrix_UB_12 0.02621 _diffrn_orient_matrix_UB_13 -0.01669 _diffrn_orient_matrix_UB_21 -0.00374 _diffrn_orient_matrix_UB_22 -0.00603 _diffrn_orient_matrix_UB_23 -0.08155 _diffrn_orient_matrix_UB_31 -0.09038 _diffrn_orient_matrix_UB_32 0.00473 _diffrn_orient_matrix_UB_33 -0.01145 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Rh' 'Rh' -1.118 0.919 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'W' 'W' -0.849 6.872 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group W(1) W 0.02811(3) 0.5009 0.07956(3) 0.04325(10) Uani 1.00 d . . . W(2) W 0.38479(3) 0.62407(1) -0.04295(3) 0.04247(10) Uani 1.00 d . . . Rh(1) Rh 0.19231(6) 0.45408(3) 0.22113(5) 0.0370(2) Uani 1.00 d . . . Rh(2) Rh 0.25038(6) 0.67905(3) 0.06099(5) 0.0356(2) Uani 1.00 d . . . S(1) S -0.0052(2) 0.44172(6) 0.1492(2) 0.0454(6) Uani 1.00 d . . . S(2) S 0.2302(2) 0.51231(6) 0.1702(2) 0.0491(6) Uani 1.00 d . . . S(3) S 0.2041(2) 0.61882(6) 0.0434(2) 0.0426(6) Uani 1.00 d . . . S(4) S 0.4243(2) 0.68771(7) -0.0180(2) 0.0494(6) Uani 1.00 d . . . P(1) P 0.3187(2) 0.46092(6) 0.3868(2) 0.0398(6) Uani 1.00 d . . . P(2) P 0.2347(2) 0.39517(6) 0.1850(2) 0.0421(6) Uani 1.00 d . . . P(3) P 0.1762(2) 0.73315(6) -0.0095(2) 0.0394(6) Uani 1.00 d . . . P(4) P 0.1877(2) 0.68264(6) 0.2321(2) 0.0378(5) Uani 1.00 d . . . P(5) P -0.1810(3) 0.61545(9) -0.2512(2) 0.0682(9) Uani 1.00 d . . . P(6) P 0.5489(3) 0.47263(9) 0.8749(3) 0.0729(9) Uani 1.00 d . . . F(1) F -0.115(1) 0.6489(3) -0.283(1) 0.200(5) Uani 1.00 d . . . F(2) F -0.254(1) 0.5831(3) -0.218(1) 0.247(7) Uani 1.00 d . . . F(3) F -0.234(1) 0.6106(4) -0.3703(8) 0.223(6) Uani 1.00 d . . . F(4) F -0.121(1) 0.6193(4) -0.1316(7) 0.229(6) Uani 1.00 d . . . F(5) F -0.281(1) 0.6395(3) -0.221(1) 0.243(6) Uani 1.00 d . . . F(6) F -0.076(1) 0.5930(4) -0.273(1) 0.242(7) Uani 1.00 d . . . F(7) F 0.4362(9) 0.4926(4) 0.851(2) 0.315(9) Uani 1.00 d . . . F(8) F 0.6753(9) 0.4564(4) 0.906(1) 0.246(7) Uani 1.00 d . . . F(9) F 0.549(2) 0.4609(3) 0.7598(8) 0.254(7) Uani 1.00 d . . . F(10) F 0.556(2) 0.4854(3) 0.9963(8) 0.233(6) Uani 1.00 d . . . F(11) F 0.507(2) 0.4363(3) 0.906(1) 0.250(7) Uani 1.00 d . . . F(12) F 0.609(1) 0.5096(3) 0.860(1) 0.233(7) Uani 1.00 d . . . O(1) O 0.909(2) 0.3917(3) 0.542(1) 0.190(6) Uani 1.00 d . . . O(2) O 0.248(4) 0.234(1) 0.508(3) 0.26(1) Uiso 0.50 d P . . C(1) C 0.117(2) 0.4729(4) -0.0647(10) 0.114(5) Uani 1.00 d . . . C(2) C -0.008(2) 0.4693(5) -0.089(1) 0.127(5) Uani 1.00 d . . . C(3) C -0.054(1) 0.5019(7) -0.1085(10) 0.109(4) Uani 1.00 d . . . C(4) C 0.039(2) 0.5264(3) -0.096(1) 0.091(4) Uani 1.00 d . . . C(5) C 0.142(1) 0.5079(5) -0.0706(9) 0.091(4) Uani 1.00 d . . . C(6) C -0.052(1) 0.5196(3) 0.2421(9) 0.068(3) Uani 1.00 d . . . C(7) C -0.1515(9) 0.5102(3) 0.160(1) 0.082(4) Uani 1.00 d . . . C(8) C -0.160(1) 0.5330(4) 0.072(1) 0.086(4) Uani 1.00 d . . . C(9) C -0.068(1) 0.5584(3) 0.0930(9) 0.072(3) Uani 1.00 d . . . C(10) C -0.0047(9) 0.5506(3) 0.1975(9) 0.062(3) Uani 1.00 d . . . C(11) C 0.2295(8) 0.4859(3) 0.4803(8) 0.051(2) Uani 1.00 d . . . C(12) C 0.195(1) 0.5210(3) 0.4559(10) 0.080(4) Uani 1.00 d . . . C(13) C 0.128(1) 0.5416(4) 0.521(1) 0.098(5) Uani 1.00 d . . . C(14) C 0.091(1) 0.5269(4) 0.612(1) 0.088(4) Uani 1.00 d . . . C(15) C 0.123(2) 0.4927(4) 0.639(1) 0.113(6) Uani 1.00 d . . . C(16) C 0.198(1) 0.4720(3) 0.5788(10) 0.088(4) Uani 1.00 d . . . C(17) C 0.4568(8) 0.4894(2) 0.4013(7) 0.046(2) Uani 1.00 d . . . C(18) C 0.5104(8) 0.5012(3) 0.3084(7) 0.052(2) Uani 1.00 d . . . C(19) C 0.6123(9) 0.5235(3) 0.323(1) 0.068(3) Uani 1.00 d . . . C(20) C 0.6624(10) 0.5349(3) 0.426(1) 0.078(3) Uani 1.00 d . . . C(21) C 0.6122(10) 0.5241(3) 0.522(1) 0.073(3) Uani 1.00 d . . . C(22) C 0.5101(9) 0.5018(3) 0.5067(7) 0.058(3) Uani 1.00 d . . . C(23) C 0.3704(9) 0.4201(2) 0.4671(7) 0.049(2) Uani 1.00 d . . . C(24) C 0.495(1) 0.4122(3) 0.5007(10) 0.073(3) Uani 1.00 d . . . C(25) C 0.529(1) 0.3795(3) 0.558(1) 0.089(4) Uani 1.00 d . . . C(26) C 0.444(1) 0.3557(3) 0.583(1) 0.092(4) Uani 1.00 d . . . C(27) C 0.321(1) 0.3628(3) 0.5478(9) 0.074(3) Uani 1.00 d . . . C(28) C 0.2854(9) 0.3945(2) 0.4912(7) 0.054(3) Uani 1.00 d . . . C(29) C 0.3963(9) 0.3844(2) 0.2166(8) 0.052(2) Uani 1.00 d . . . C(30) C 0.4812(9) 0.4096(3) 0.1855(9) 0.061(3) Uani 1.00 d . . . C(31) C 0.6075(10) 0.4036(4) 0.203(1) 0.080(4) Uani 1.00 d . . . C(32) C 0.650(1) 0.3730(5) 0.259(1) 0.100(5) Uani 1.00 d . . . C(33) C 0.573(1) 0.3479(4) 0.293(1) 0.102(5) Uani 1.00 d . . . C(34) C 0.444(1) 0.3520(3) 0.2758(9) 0.077(3) Uani 1.00 d . . . C(35) C 0.1527(8) 0.3575(2) 0.2394(7) 0.046(2) Uani 1.00 d . . . C(36) C 0.0631(8) 0.3652(2) 0.3086(7) 0.049(3) Uani 1.00 d . . . C(37) C -0.0015(9) 0.3361(3) 0.3499(9) 0.066(3) Uani 1.00 d . . . C(38) C 0.021(1) 0.3012(3) 0.322(1) 0.085(4) Uani 1.00 d . . . C(39) C 0.107(1) 0.2933(3) 0.2509(10) 0.079(4) Uani 1.00 d . . . C(40) C 0.1715(10) 0.3210(3) 0.2109(8) 0.062(3) Uani 1.00 d . . . C(41) C 0.2002(8) 0.3848(2) 0.0320(7) 0.044(2) Uani 1.00 d . . . C(42) C 0.0824(9) 0.3735(3) -0.0117(8) 0.053(2) Uani 1.00 d . . . C(43) C 0.051(1) 0.3681(3) -0.1269(9) 0.071(3) Uani 1.00 d . . . C(44) C 0.138(1) 0.3738(3) -0.1953(9) 0.074(3) Uani 1.00 d . . . C(45) C 0.254(1) 0.3840(4) -0.1528(9) 0.078(3) Uani 1.00 d . . . C(46) C 0.2841(9) 0.3887(3) -0.0391(8) 0.059(3) Uani 1.00 d . . . C(51) C 0.518(1) 0.6215(4) 0.128(1) 0.099(4) Uani 1.00 d . . . C(52) C 0.5867(10) 0.6210(5) 0.037(2) 0.125(5) Uani 1.00 d . . . C(53) C 0.573(2) 0.5907(6) -0.013(2) 0.137(7) Uani 1.00 d . . . C(54) C 0.489(1) 0.5706(3) 0.032(1) 0.101(5) Uani 1.00 d . . . C(55) C 0.454(1) 0.5889(4) 0.121(1) 0.085(4) Uani 1.00 d . . . C(56) C 0.235(1) 0.6288(5) -0.2061(9) 0.092(4) Uani 1.00 d . . . C(57) C 0.326(1) 0.6474(3) -0.2279(9) 0.084(4) Uani 1.00 d . . . C(58) C 0.424(1) 0.6257(6) -0.2285(10) 0.110(4) Uani 1.00 d . . . C(59) C 0.396(3) 0.5919(5) -0.208(1) 0.163(6) Uani 1.00 d . . . C(60) C 0.270(2) 0.5928(5) -0.193(1) 0.147(5) Uani 1.00 d . . . C(61) C 0.0146(8) 0.7398(2) 0.0081(7) 0.047(2) Uani 1.00 d . . . C(62) C -0.0674(9) 0.7112(3) -0.0215(8) 0.059(3) Uani 1.00 d . . . C(63) C -0.190(1) 0.7148(3) -0.015(1) 0.075(3) Uani 1.00 d . . . C(64) C -0.233(1) 0.7475(3) 0.027(1) 0.084(4) Uani 1.00 d . . . C(65) C -0.155(1) 0.7747(3) 0.058(1) 0.082(4) Uani 1.00 d . . . C(66) C -0.0329(10) 0.7711(3) 0.0506(9) 0.063(3) Uani 1.00 d . . . C(67) C 0.2519(9) 0.7772(2) 0.0234(7) 0.049(2) Uani 1.00 d . . . C(68) C 0.2046(10) 0.8099(3) -0.0193(9) 0.064(3) Uani 1.00 d . . . C(69) C 0.267(1) 0.8414(3) 0.007(1) 0.081(4) Uani 1.00 d . . . C(70) C 0.380(2) 0.8416(4) 0.071(1) 0.103(5) Uani 1.00 d . . . C(71) C 0.428(1) 0.8111(4) 0.109(1) 0.104(5) Uani 1.00 d . . . C(72) C 0.368(1) 0.7769(3) 0.0883(10) 0.075(3) Uani 1.00 d . . . C(73) C 0.1742(9) 0.7321(2) -0.1629(7) 0.046(2) Uani 1.00 d . . . C(74) C 0.0837(9) 0.7131(3) -0.2340(8) 0.054(3) Uani 1.00 d . . . C(75) C 0.0924(10) 0.7104(3) -0.3471(8) 0.066(3) Uani 1.00 d . . . C(76) C 0.185(1) 0.7271(3) -0.3940(8) 0.071(3) Uani 1.00 d . . . C(77) C 0.274(1) 0.7452(3) -0.3250(8) 0.071(3) Uani 1.00 d . . . C(78) C 0.2696(10) 0.7488(3) -0.2094(7) 0.059(3) Uani 1.00 d . . . C(79) C 0.0526(8) 0.6589(2) 0.2705(7) 0.045(2) Uani 1.00 d . . . C(80) C -0.0386(8) 0.6462(3) 0.1918(8) 0.055(3) Uani 1.00 d . . . C(81) C -0.1409(8) 0.6297(3) 0.225(1) 0.070(3) Uani 1.00 d . . . C(82) C -0.152(1) 0.6266(4) 0.336(1) 0.085(3) Uani 1.00 d . . . C(83) C -0.063(1) 0.6392(4) 0.414(1) 0.104(5) Uani 1.00 d . . . C(84) C 0.041(1) 0.6543(3) 0.3835(8) 0.077(3) Uani 1.00 d . . . C(85) C 0.1680(9) 0.7285(2) 0.2899(6) 0.046(2) Uani 1.00 d . . . C(86) C 0.053(1) 0.7409(3) 0.304(1) 0.083(4) Uani 1.00 d . . . C(87) C 0.038(1) 0.7758(3) 0.346(1) 0.097(4) Uani 1.00 d . . . C(88) C 0.132(2) 0.7992(3) 0.3661(10) 0.091(4) Uani 1.00 d . . . C(89) C 0.240(2) 0.7869(3) 0.353(1) 0.122(6) Uani 1.00 d . . . C(90) C 0.260(1) 0.7528(3) 0.310(1) 0.082(4) Uani 1.00 d . . . C(91) C 0.3098(9) 0.6611(3) 0.3296(8) 0.059(2) Uani 1.00 d . . . C(92) C 0.401(1) 0.6778(4) 0.395(2) 0.176(7) Uani 1.00 d . . . C(93) C 0.492(2) 0.6591(6) 0.464(3) 0.28(1) Uani 1.00 d . . . C(94) C 0.485(1) 0.6242(5) 0.478(1) 0.111(5) Uani 1.00 d . . . C(95) C 0.399(1) 0.6065(4) 0.418(1) 0.106(5) Uani 1.00 d . . . C(96) C 0.309(1) 0.6250(4) 0.346(1) 0.106(4) Uani 1.00 d . . . C(101) C 0.864(1) 0.4208(4) 0.546(1) 0.094(4) Uani 1.00 d . . . C(102) C 0.855(1) 0.4461(5) 0.447(1) 0.124(6) Uani 1.00 d . . . C(103) C 0.826(1) 0.4345(5) 0.652(1) 0.130(7) Uani 1.00 d . . . C(104) C 0.336(4) 0.253(2) 0.535(4) 0.24(2) Uiso 0.50 d P . . C(105) C 0.363(4) 0.256(1) 0.659(4) 0.20(1) Uiso 0.50 d P . . C(106) C 0.423(4) 0.255(1) 0.451(3) 0.16(1) Uiso 0.50 d P . . H(1) H 0.1748 0.4537 -0.0471 0.1342 Uiso 1.00 calc . . . H(2) H -0.0521 0.4469 -0.0900 0.1506 Uiso 1.00 calc . . . H(3) H -0.1391 0.5069 -0.1285 0.1316 Uiso 1.00 calc . . . H(4) H 0.0311 0.5521 -0.1049 0.1100 Uiso 1.00 calc . . . H(5) H 0.2222 0.5181 -0.0584 0.1087 Uiso 1.00 calc . . . H(6) H -0.0240 0.5076 0.3113 0.0817 Uiso 1.00 calc . . . H(7) H -0.2056 0.4904 0.1662 0.0982 Uiso 1.00 calc . . . H(8) H -0.2188 0.5317 0.0059 0.1029 Uiso 1.00 calc . . . H(9) H -0.0519 0.5777 0.0447 0.0866 Uiso 1.00 calc . . . H(10) H 0.0623 0.5645 0.2339 0.0750 Uiso 1.00 calc . . . H(11) H 0.2183 0.5317 0.3900 0.0957 Uiso 1.00 calc . . . H(12) H 0.1087 0.5662 0.5006 0.1177 Uiso 1.00 calc . . . H(13) H 0.0427 0.5406 0.6575 0.1053 Uiso 1.00 calc . . . H(14) H 0.0932 0.4817 0.7012 0.1353 Uiso 1.00 calc . . . H(15) H 0.2265 0.4487 0.6053 0.1066 Uiso 1.00 calc . . . H(16) H 0.4761 0.4937 0.2349 0.0619 Uiso 1.00 calc . . . H(17) H 0.6482 0.5311 0.2590 0.0820 Uiso 1.00 calc . . . H(18) H 0.7322 0.5505 0.4340 0.0934 Uiso 1.00 calc . . . H(19) H 0.6473 0.5319 0.5945 0.0881 Uiso 1.00 calc . . . H(20) H 0.4750 0.4944 0.5710 0.0697 Uiso 1.00 calc . . . H(21) H 0.5556 0.4289 0.4845 0.0874 Uiso 1.00 calc . . . H(22) H 0.6138 0.3744 0.5804 0.1074 Uiso 1.00 calc . . . H(23) H 0.4674 0.3340 0.6233 0.1095 Uiso 1.00 calc . . . H(24) H 0.2610 0.3458 0.5640 0.0886 Uiso 1.00 calc . . . H(25) H 0.2005 0.3988 0.4676 0.0649 Uiso 1.00 calc . . . H(26) H 0.4512 0.4318 0.1511 0.0731 Uiso 1.00 calc . . . H(27) H 0.6621 0.4204 0.1756 0.0956 Uiso 1.00 calc . . . H(28) H 0.7367 0.3693 0.2744 0.1204 Uiso 1.00 calc . . . H(29) H 0.6076 0.3266 0.3304 0.1228 Uiso 1.00 calc . . . H(30) H 0.3910 0.3343 0.3016 0.0927 Uiso 1.00 calc . . . H(31) H 0.0462 0.3897 0.3274 0.0589 Uiso 1.00 calc . . . H(32) H -0.0618 0.3410 0.3972 0.0792 Uiso 1.00 calc . . . H(33) H -0.0220 0.2818 0.3520 0.1019 Uiso 1.00 calc . . . H(34) H 0.1200 0.2688 0.2300 0.0951 Uiso 1.00 calc . . . H(35) H 0.2308 0.3154 0.1630 0.0745 Uiso 1.00 calc . . . H(36) H 0.0231 0.3695 0.0373 0.0639 Uiso 1.00 calc . . . H(37) H -0.0293 0.3604 -0.1571 0.0853 Uiso 1.00 calc . . . H(38) H 0.1168 0.3706 -0.2740 0.0890 Uiso 1.00 calc . . . H(39) H 0.3133 0.3878 -0.2016 0.0939 Uiso 1.00 calc . . . H(40) H 0.3662 0.3948 -0.0095 0.0711 Uiso 1.00 calc . . . H(51) H 0.5153 0.6402 0.1829 0.1167 Uiso 1.00 calc . . . H(52) H 0.6355 0.6408 0.0174 0.1514 Uiso 1.00 calc . . . H(53) H 0.6153 0.5833 -0.0728 0.1648 Uiso 1.00 calc . . . H(54) H 0.4585 0.5474 0.0054 0.1201 Uiso 1.00 calc . . . H(55) H 0.3979 0.5809 0.1693 0.1006 Uiso 1.00 calc . . . H(56) H 0.1573 0.6389 -0.1999 0.1095 Uiso 1.00 calc . . . H(57) H 0.3282 0.6728 -0.2425 0.1055 Uiso 1.00 calc . . . H(58) H 0.5041 0.6319 -0.2422 0.1388 Uiso 1.00 calc . . . H(59) H 0.4443 0.5701 -0.2024 0.1987 Uiso 1.00 calc . . . H(60) H 0.2172 0.5735 -0.1772 0.1732 Uiso 1.00 calc . . . H(61) H -0.0375 0.6888 -0.0472 0.0705 Uiso 1.00 calc . . . H(62) H -0.2447 0.6953 -0.0370 0.0891 Uiso 1.00 calc . . . H(63) H -0.3177 0.7503 0.0316 0.1009 Uiso 1.00 calc . . . H(64) H -0.1843 0.7967 0.0858 0.0984 Uiso 1.00 calc . . . H(65) H 0.0210 0.7906 0.0752 0.0759 Uiso 1.00 calc . . . H(66) H 0.1282 0.8104 -0.0672 0.0772 Uiso 1.00 calc . . . H(67) H 0.2303 0.8638 -0.0199 0.0972 Uiso 1.00 calc . . . H(68) H 0.4227 0.8640 0.0874 0.1240 Uiso 1.00 calc . . . H(69) H 0.5072 0.8115 0.1519 0.1250 Uiso 1.00 calc . . . H(70) H 0.4047 0.7547 0.1175 0.0896 Uiso 1.00 calc . . . H(71) H 0.0169 0.7021 -0.2043 0.0646 Uiso 1.00 calc . . . H(72) H 0.0324 0.6966 -0.3940 0.0788 Uiso 1.00 calc . . . H(73) H 0.1878 0.7259 -0.4723 0.0856 Uiso 1.00 calc . . . H(74) H 0.3412 0.7557 -0.3560 0.0847 Uiso 1.00 calc . . . H(75) H 0.3303 0.7626 -0.1634 0.0705 Uiso 1.00 calc . . . H(76) H -0.0323 0.6487 0.1141 0.0656 Uiso 1.00 calc . . . H(77) H -0.2035 0.6203 0.1701 0.0845 Uiso 1.00 calc . . . H(78) H -0.2233 0.6156 0.3583 0.1018 Uiso 1.00 calc . . . H(79) H -0.0719 0.6376 0.4916 0.1246 Uiso 1.00 calc . . . H(80) H 0.1057 0.6618 0.4396 0.0923 Uiso 1.00 calc . . . H(81) H -0.0159 0.7254 0.2862 0.0998 Uiso 1.00 calc . . . H(82) H -0.0407 0.7832 0.3604 0.1160 Uiso 1.00 calc . . . H(83) H 0.1207 0.8236 0.3889 0.1086 Uiso 1.00 calc . . . H(84) H 0.3089 0.8023 0.3735 0.1471 Uiso 1.00 calc . . . H(85) H 0.3392 0.7465 0.2947 0.0979 Uiso 1.00 calc . . . H(86) H 0.4037 0.7038 0.3927 0.2079 Uiso 1.00 calc . . . H(87) H 0.5563 0.6725 0.5071 0.3173 Uiso 1.00 calc . . . H(88) H 0.5436 0.6116 0.5297 0.1333 Uiso 1.00 calc . . . H(89) H 0.3964 0.5807 0.4226 0.1275 Uiso 1.00 calc . . . H(90) H 0.2435 0.6111 0.3077 0.1274 Uiso 1.00 calc . . . H(101) H 0.9345 0.4513 0.4298 0.1478 Uiso 1.00 calc . . . H(102) H 0.8080 0.4346 0.3838 0.1478 Uiso 1.00 calc . . . H(103) H 0.8154 0.4680 0.4636 0.1478 Uiso 1.00 calc . . . H(104) H 0.8958 0.4356 0.7082 0.1573 Uiso 1.00 calc . . . H(105) H 0.7909 0.4579 0.6401 0.1573 Uiso 1.00 calc . . . H(106) H 0.7674 0.4181 0.6754 0.1573 Uiso 1.00 calc . . . H(107) H 0.3585 0.2344 0.6942 0.2419 Uiso 0.50 calc P . . H(108) H 0.4509 0.2651 0.6766 0.2419 Uiso 0.50 calc P . . H(109) H 0.3148 0.2746 0.6831 0.2419 Uiso 0.50 calc P . . H(110) H 0.4326 0.2303 0.4185 0.2329 Uiso 0.50 calc P . . H(111) H 0.3917 0.2702 0.3897 0.2329 Uiso 0.50 calc P . . H(112) H 0.5020 0.2626 0.4823 0.2329 Uiso 0.50 calc P . . 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 W(1) 0.0418(2) 0.0384(2) 0.0489(2) 0.0025(2) 0.0045(2) 0.0068(2) W(2) 0.0422(2) 0.0435(2) 0.0439(2) 0.0064(2) 0.0133(2) 0.0031(2) Rh(1) 0.0421(4) 0.0330(3) 0.0355(3) 0.0013(3) 0.0039(3) 0.0010(3) Rh(2) 0.0425(4) 0.0334(3) 0.0317(3) -0.0007(3) 0.0082(3) 0.0007(3) S(1) 0.043(1) 0.043(1) 0.051(1) -0.0045(9) 0.0084(10) 0.0043(10) S(2) 0.046(1) 0.040(1) 0.060(2) -0.0056(9) 0.002(1) 0.009(1) S(3) 0.042(1) 0.037(1) 0.051(1) -0.0029(9) 0.0129(9) -0.0018(10) S(4) 0.045(1) 0.050(1) 0.055(1) -0.007(1) 0.013(1) 0.002(1) P(1) 0.045(1) 0.038(1) 0.036(1) -0.0007(9) 0.0060(9) -0.0016(9) P(2) 0.054(1) 0.034(1) 0.038(1) 0.0006(10) 0.006(1) -0.0009(10) P(3) 0.054(1) 0.034(1) 0.030(1) -0.0044(9) 0.0069(10) 0.0004(9) P(4) 0.046(1) 0.036(1) 0.031(1) -0.0017(9) 0.0059(9) 0.0010(9) P(5) 0.056(2) 0.083(2) 0.062(2) -0.010(1) -0.003(1) 0.008(1) P(6) 0.075(2) 0.069(2) 0.078(2) -0.006(1) 0.023(2) -0.005(2) F(1) 0.26(1) 0.121(7) 0.25(1) -0.122(8) 0.13(1) 0.014(8) F(2) 0.36(2) 0.094(6) 0.35(2) -0.138(9) 0.26(1) -0.039(8) F(3) 0.25(1) 0.30(2) 0.090(5) -0.07(1) -0.089(8) 0.001(8) F(4) 0.34(2) 0.24(1) 0.070(5) -0.05(1) -0.076(7) -0.008(8) F(5) 0.22(1) 0.138(9) 0.43(2) 0.129(8) 0.24(1) 0.064(10) F(6) 0.19(1) 0.24(1) 0.32(2) 0.183(10) 0.15(1) 0.05(1) F(7) 0.099(8) 0.32(2) 0.49(2) 0.142(10) -0.09(1) -0.11(2) F(8) 0.088(6) 0.20(1) 0.43(2) 0.058(7) -0.031(9) -0.07(1) F(9) 0.50(2) 0.18(1) 0.074(4) 0.13(1) 0.04(1) -0.020(6) F(10) 0.46(2) 0.153(10) 0.091(5) 0.08(1) 0.05(1) -0.029(6) F(11) 0.38(2) 0.083(6) 0.30(2) -0.108(9) 0.09(1) 0.047(8) F(12) 0.26(1) 0.097(7) 0.36(2) -0.085(8) 0.10(1) 0.041(10) O(1) 0.34(2) 0.089(8) 0.15(1) 0.091(10) 0.05(1) 0.009(7) C(1) 0.21(1) 0.108(8) 0.036(6) 0.113(9) 0.047(8) 0.022(7) C(2) 0.23(1) 0.121(10) 0.030(6) -0.105(10) 0.02(1) -0.004(5) C(3) 0.068(7) 0.21(1) 0.052(4) 0.009(9) -0.003(5) 0.04(1) C(4) 0.16(1) 0.062(7) 0.063(7) 0.041(6) 0.048(9) 0.034(6) C(5) 0.087(7) 0.14(1) 0.043(6) -0.016(7) 0.019(5) 0.022(8) C(6) 0.093(7) 0.053(5) 0.067(5) 0.034(5) 0.043(4) 0.008(5) C(7) 0.041(5) 0.065(8) 0.151(10) -0.001(5) 0.049(4) -0.002(6) C(8) 0.052(5) 0.087(8) 0.112(9) 0.037(4) -0.014(7) -0.026(6) C(9) 0.099(8) 0.044(6) 0.073(6) 0.021(5) 0.011(5) -0.003(5) C(10) 0.065(6) 0.045(5) 0.077(6) 0.008(4) 0.007(5) -0.019(3) C(11) 0.046(5) 0.060(4) 0.048(5) -0.002(4) 0.004(4) -0.022(3) C(12) 0.114(10) 0.063(5) 0.068(8) 0.018(6) 0.030(6) 0.004(5) C(13) 0.11(1) 0.098(10) 0.082(9) 0.061(8) 0.019(7) -0.007(6) C(14) 0.077(8) 0.116(9) 0.070(7) 0.020(7) 0.009(6) -0.054(6) C(15) 0.15(1) 0.11(1) 0.084(10) 0.008(9) 0.066(9) -0.016(8) C(16) 0.14(1) 0.070(8) 0.060(7) -0.016(7) 0.042(7) 0.000(5) C(17) 0.043(4) 0.047(5) 0.046(4) 0.004(3) 0.004(3) -0.002(3) C(18) 0.049(4) 0.053(5) 0.057(5) -0.003(4) 0.021(4) 0.001(5) C(19) 0.043(5) 0.063(6) 0.101(7) 0.002(4) 0.019(5) 0.020(6) C(20) 0.059(7) 0.055(7) 0.114(7) -0.003(5) -0.003(6) 0.006(6) C(21) 0.065(6) 0.049(6) 0.100(8) -0.007(4) -0.011(6) -0.021(6) C(22) 0.071(6) 0.051(5) 0.049(4) -0.016(5) 0.000(4) -0.007(5) C(23) 0.075(5) 0.040(4) 0.032(5) 0.006(3) 0.009(4) -0.005(3) C(24) 0.078(5) 0.067(6) 0.068(7) 0.017(6) -0.011(6) 0.000(5) C(25) 0.093(8) 0.073(7) 0.096(10) 0.034(6) -0.007(7) 0.022(6) C(26) 0.136(8) 0.059(7) 0.075(8) 0.010(6) -0.001(8) 0.024(6) C(27) 0.127(8) 0.045(5) 0.054(7) -0.015(6) 0.024(6) 0.013(4) C(28) 0.072(6) 0.048(5) 0.042(5) -0.003(4) 0.004(4) -0.002(4) C(29) 0.060(3) 0.048(4) 0.048(5) 0.011(3) 0.005(4) -0.016(4) C(30) 0.053(4) 0.062(6) 0.066(7) 0.004(4) 0.001(5) -0.013(5) C(31) 0.051(4) 0.106(9) 0.087(9) -0.001(6) 0.021(6) -0.029(6) C(32) 0.065(8) 0.13(1) 0.09(1) 0.054(7) -0.012(7) -0.018(8) C(33) 0.102(7) 0.095(10) 0.10(1) 0.065(7) -0.012(8) 0.001(8) C(34) 0.098(7) 0.061(6) 0.067(7) 0.033(6) -0.011(6) -0.002(5) C(35) 0.056(5) 0.039(3) 0.039(5) -0.005(3) -0.008(3) 0.003(3) C(36) 0.064(6) 0.046(5) 0.035(5) -0.007(4) -0.006(3) 0.001(4) C(37) 0.062(6) 0.073(5) 0.061(7) -0.030(5) 0.004(5) 0.016(5) C(38) 0.12(1) 0.062(5) 0.073(8) -0.035(6) 0.006(6) 0.026(6) C(39) 0.12(1) 0.040(6) 0.074(8) -0.028(5) -0.002(6) -0.001(5) C(40) 0.085(8) 0.040(4) 0.058(6) -0.002(4) 0.001(5) -0.008(4) C(41) 0.057(4) 0.036(4) 0.039(3) 0.008(4) 0.004(3) -0.002(4) C(42) 0.057(5) 0.052(5) 0.048(4) -0.001(4) 0.002(4) 0.003(4) C(43) 0.070(7) 0.078(7) 0.058(5) -0.004(6) -0.020(4) -0.016(6) C(44) 0.101(7) 0.074(7) 0.045(6) -0.005(6) 0.000(4) -0.017(5) C(45) 0.091(7) 0.106(9) 0.043(4) -0.011(7) 0.026(5) -0.017(6) C(46) 0.067(6) 0.070(6) 0.043(4) -0.007(5) 0.016(4) -0.006(5) C(51) 0.107(9) 0.071(6) 0.092(7) 0.045(6) -0.075(5) -0.020(7) C(52) 0.027(4) 0.14(1) 0.21(2) -0.004(9) 0.009(6) 0.11(1) C(53) 0.14(2) 0.17(1) 0.12(1) 0.10(1) 0.08(1) 0.08(1) C(54) 0.13(1) 0.043(6) 0.11(1) 0.038(6) -0.040(7) -0.003(6) C(55) 0.055(7) 0.095(7) 0.103(9) 0.034(5) 0.006(6) 0.050(6) C(56) 0.079(8) 0.15(1) 0.046(6) 0.017(7) 0.004(5) -0.031(9) C(57) 0.132(10) 0.074(8) 0.043(6) -0.015(6) 0.001(8) 0.009(6) C(58) 0.076(8) 0.21(1) 0.049(4) 0.022(9) 0.028(6) 0.02(1) C(59) 0.31(2) 0.12(1) 0.042(7) 0.16(1) -0.03(1) -0.029(8) C(60) 0.30(2) 0.097(7) 0.034(6) -0.137(9) -0.022(10) -0.011(7) C(61) 0.056(3) 0.051(4) 0.033(4) 0.000(3) 0.005(4) 0.014(4) C(62) 0.070(5) 0.053(5) 0.054(6) -0.011(4) 0.012(5) 0.007(5) C(63) 0.070(5) 0.073(6) 0.084(8) -0.006(6) 0.024(6) 0.009(6) C(64) 0.066(7) 0.073(6) 0.12(1) 0.011(5) 0.041(7) 0.016(6) C(65) 0.072(5) 0.074(7) 0.106(10) 0.014(5) 0.033(7) -0.002(7) C(66) 0.070(5) 0.055(5) 0.069(7) 0.009(5) 0.025(5) 0.002(5) C(67) 0.072(5) 0.033(3) 0.044(5) -0.009(3) 0.016(4) -0.004(3) C(68) 0.085(8) 0.039(4) 0.073(7) -0.001(4) 0.028(6) 0.016(4) C(69) 0.131(9) 0.033(5) 0.089(9) -0.015(5) 0.050(6) 0.005(5) C(70) 0.13(1) 0.057(6) 0.12(1) -0.052(7) 0.030(8) -0.021(7) C(71) 0.14(1) 0.071(6) 0.095(10) -0.049(7) -0.012(9) -0.013(7) C(72) 0.080(6) 0.066(6) 0.074(8) -0.013(5) -0.007(5) -0.018(6) C(73) 0.068(5) 0.038(4) 0.032(2) 0.014(3) 0.011(3) -0.002(3) C(74) 0.068(6) 0.049(5) 0.045(4) 0.002(4) 0.009(4) -0.007(4) C(75) 0.075(7) 0.078(7) 0.038(4) 0.016(5) -0.019(4) -0.015(5) C(76) 0.110(8) 0.070(7) 0.035(5) 0.010(5) 0.014(5) -0.006(5) C(77) 0.101(8) 0.079(7) 0.037(4) -0.007(6) 0.025(5) 0.011(5) C(78) 0.091(7) 0.050(5) 0.039(4) -0.017(5) 0.022(5) 0.001(4) C(79) 0.057(4) 0.038(4) 0.043(4) -0.011(3) 0.016(3) 0.005(4) C(80) 0.042(5) 0.060(6) 0.060(6) 0.004(4) 0.002(3) 0.001(4) C(81) 0.046(5) 0.054(6) 0.114(7) -0.006(4) 0.021(5) -0.019(7) C(82) 0.074(7) 0.069(7) 0.123(7) -0.004(7) 0.054(6) -0.001(8) C(83) 0.095(8) 0.14(1) 0.084(8) -0.032(8) 0.052(6) 0.009(8) C(84) 0.092(8) 0.101(9) 0.042(4) -0.030(7) 0.026(6) -0.008(6) C(85) 0.078(5) 0.040(3) 0.021(4) 0.003(3) 0.010(4) -0.002(3) C(86) 0.072(6) 0.065(6) 0.106(9) 0.015(6) -0.010(7) -0.037(7) C(87) 0.14(1) 0.069(7) 0.084(9) 0.025(6) 0.014(8) -0.030(7) C(88) 0.17(1) 0.041(6) 0.062(7) 0.006(6) 0.027(8) -0.020(5) C(89) 0.15(1) 0.047(7) 0.17(2) -0.026(8) 0.03(1) -0.045(8) C(90) 0.078(7) 0.060(6) 0.113(10) -0.009(5) 0.032(7) -0.031(6) C(91) 0.072(6) 0.063(4) 0.042(5) 0.027(4) 0.006(3) 0.020(4) C(92) 0.14(1) 0.11(1) 0.23(2) -0.081(10) -0.13(1) 0.04(1) C(93) 0.22(2) 0.13(1) 0.41(4) -0.02(2) -0.26(2) 0.07(2) C(94) 0.11(1) 0.13(1) 0.077(9) 0.030(10) -0.017(7) 0.027(10) C(95) 0.13(1) 0.094(10) 0.086(10) 0.025(7) -0.017(7) 0.042(7) C(96) 0.077(7) 0.068(5) 0.16(1) -0.004(7) -0.021(7) 0.055(9) C(101) 0.096(10) 0.096(7) 0.088(7) -0.007(7) 0.006(7) -0.008(6) C(102) 0.14(1) 0.15(1) 0.09(1) 0.05(1) 0.021(9) 0.032(8) C(103) 0.13(1) 0.19(2) 0.075(9) -0.01(1) 0.006(8) -0.023(10) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack -0.017(10) _refine_ls_number_reflns 9159 _refine_ls_number_parameters 1115 _refine_ls_number_restraints 6 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0377 _refine_ls_wR_factor_gt 0.0377 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.415 _refine_ls_shift/su_max 0.5490 _refine_ls_shift/su_mean 0.0320 _refine_diff_density_min -0.77 _refine_diff_density_max 1.10 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag W(1) Rh(1) 2.8699(9) 1_555 1_555 yes W(1) S(1) 2.370(3) 1_555 1_555 yes W(1) S(2) 2.372(3) 1_555 1_555 yes W(1) C(1) 2.35(1) 1_555 1_555 yes W(1) C(2) 2.31(2) 1_555 1_555 yes W(1) C(3) 2.31(1) 1_555 1_555 yes W(1) C(4) 2.33(1) 1_555 1_555 yes W(1) C(5) 2.35(1) 1_555 1_555 yes W(1) C(6) 2.35(1) 1_555 1_555 yes W(1) C(7) 2.34(1) 1_555 1_555 yes W(1) C(8) 2.37(1) 1_555 1_555 yes W(1) C(9) 2.37(1) 1_555 1_555 yes W(1) C(10) 2.37(1) 1_555 1_555 yes W(2) Rh(2) 2.885(1) 1_555 1_555 yes W(2) S(3) 2.376(3) 1_555 1_555 yes W(2) S(4) 2.382(3) 1_555 1_555 yes W(2) C(51) 2.36(1) 1_555 1_555 yes W(2) C(52) 2.30(1) 1_555 1_555 yes W(2) C(53) 2.39(2) 1_555 1_555 yes W(2) C(54) 2.38(1) 1_555 1_555 yes W(2) C(55) 2.39(1) 1_555 1_555 yes W(2) C(56) 2.38(1) 1_555 1_555 yes W(2) C(57) 2.38(1) 1_555 1_555 yes W(2) C(58) 2.33(1) 1_555 1_555 yes W(2) C(59) 2.32(2) 1_555 1_555 yes W(2) C(60) 2.35(1) 1_555 1_555 yes Rh(1) S(1) 2.269(3) 1_555 1_555 yes Rh(1) S(2) 2.273(3) 1_555 1_555 yes Rh(1) P(1) 2.277(3) 1_555 1_555 yes Rh(1) P(2) 2.262(3) 1_555 1_555 yes Rh(2) S(3) 2.267(3) 1_555 1_555 yes Rh(2) S(4) 2.274(3) 1_555 1_555 yes Rh(2) P(3) 2.262(3) 1_555 1_555 yes Rh(2) P(4) 2.262(3) 1_555 1_555 yes P(1) C(11) 1.84(1) 1_555 1_555 yes P(1) C(17) 1.83(1) 1_555 1_555 yes P(1) C(23) 1.83(1) 1_555 1_555 yes P(2) C(29) 1.81(1) 1_555 1_555 yes P(2) C(35) 1.82(1) 1_555 1_555 yes P(2) C(41) 1.87(1) 1_555 1_555 yes P(3) C(61) 1.84(1) 1_555 1_555 yes P(3) C(67) 1.83(1) 1_555 1_555 yes P(3) C(73) 1.841(10) 1_555 1_555 yes P(4) C(79) 1.837(10) 1_555 1_555 yes P(4) C(85) 1.843(10) 1_555 1_555 yes P(4) C(91) 1.83(1) 1_555 1_555 yes P(5) F(1) 1.498(9) 1_555 1_555 yes P(5) F(2) 1.513(8) 1_555 1_555 yes P(5) F(3) 1.48(1) 1_555 1_555 yes P(5) F(4) 1.504(10) 1_555 1_555 yes P(5) F(5) 1.494(8) 1_555 1_555 yes P(5) F(6) 1.476(8) 1_555 1_555 yes P(6) F(7) 1.43(1) 1_555 1_555 yes P(6) F(8) 1.51(1) 1_555 1_555 yes P(6) F(9) 1.45(1) 1_555 1_555 yes P(6) F(10) 1.52(1) 1_555 1_555 yes P(6) F(11) 1.471(10) 1_555 1_555 yes P(6) F(12) 1.53(1) 1_555 1_555 yes O(1) C(101) 1.18(2) 1_555 1_555 yes O(2) C(104) 1.19(1) 1_555 1_555 yes C(1) C(2) 1.38(3) 1_555 1_555 yes C(1) C(5) 1.31(2) 1_555 1_555 yes C(2) C(3) 1.31(3) 1_555 1_555 yes C(3) C(4) 1.36(3) 1_555 1_555 yes C(4) C(5) 1.32(2) 1_555 1_555 yes C(6) C(7) 1.41(2) 1_555 1_555 yes C(6) C(10) 1.39(2) 1_555 1_555 yes C(7) C(8) 1.34(2) 1_555 1_555 yes C(8) C(9) 1.37(2) 1_555 1_555 yes C(9) C(10) 1.38(2) 1_555 1_555 yes C(11) C(12) 1.36(2) 1_555 1_555 yes C(11) C(16) 1.38(2) 1_555 1_555 yes C(12) C(13) 1.37(2) 1_555 1_555 yes C(13) C(14) 1.34(2) 1_555 1_555 yes C(14) C(15) 1.33(2) 1_555 1_555 yes C(15) C(16) 1.39(2) 1_555 1_555 yes C(17) C(18) 1.40(1) 1_555 1_555 yes C(17) C(22) 1.40(1) 1_555 1_555 yes C(18) C(19) 1.38(2) 1_555 1_555 yes C(19) C(20) 1.35(2) 1_555 1_555 yes C(20) C(21) 1.40(2) 1_555 1_555 yes C(21) C(22) 1.38(2) 1_555 1_555 yes C(23) C(24) 1.40(2) 1_555 1_555 yes C(23) C(28) 1.38(1) 1_555 1_555 yes C(24) C(25) 1.41(2) 1_555 1_555 yes C(25) C(26) 1.34(2) 1_555 1_555 yes C(26) C(27) 1.38(2) 1_555 1_555 yes C(27) C(28) 1.37(2) 1_555 1_555 yes C(29) C(30) 1.40(2) 1_555 1_555 yes C(29) C(34) 1.44(2) 1_555 1_555 yes C(30) C(31) 1.39(2) 1_555 1_555 yes C(31) C(32) 1.36(2) 1_555 1_555 yes C(32) C(33) 1.36(2) 1_555 1_555 yes C(33) C(34) 1.42(2) 1_555 1_555 yes C(35) C(36) 1.41(1) 1_555 1_555 yes C(35) C(40) 1.40(1) 1_555 1_555 yes C(36) C(37) 1.41(1) 1_555 1_555 yes C(37) C(38) 1.35(2) 1_555 1_555 yes C(38) C(39) 1.39(2) 1_555 1_555 yes C(39) C(40) 1.36(2) 1_555 1_555 yes C(41) C(42) 1.39(1) 1_555 1_555 yes C(41) C(46) 1.35(1) 1_555 1_555 yes C(42) C(43) 1.39(2) 1_555 1_555 yes C(43) C(44) 1.36(2) 1_555 1_555 yes C(44) C(45) 1.36(2) 1_555 1_555 yes C(45) C(46) 1.37(2) 1_555 1_555 yes C(51) C(52) 1.42(3) 1_555 1_555 yes C(51) C(55) 1.38(2) 1_555 1_555 yes C(52) C(53) 1.26(3) 1_555 1_555 yes C(53) C(54) 1.36(3) 1_555 1_555 yes C(54) C(55) 1.37(2) 1_555 1_555 yes C(56) C(57) 1.27(2) 1_555 1_555 yes C(56) C(60) 1.38(3) 1_555 1_555 yes C(57) C(58) 1.34(2) 1_555 1_555 yes C(58) C(59) 1.31(3) 1_555 1_555 yes C(59) C(60) 1.42(3) 1_555 1_555 yes C(61) C(62) 1.39(1) 1_555 1_555 yes C(61) C(66) 1.39(1) 1_555 1_555 yes C(62) C(63) 1.37(2) 1_555 1_555 yes C(63) C(64) 1.40(2) 1_555 1_555 yes C(64) C(65) 1.34(2) 1_555 1_555 yes C(65) C(66) 1.36(2) 1_555 1_555 yes C(67) C(68) 1.38(1) 1_555 1_555 yes C(67) C(72) 1.40(2) 1_555 1_555 yes C(68) C(69) 1.35(2) 1_555 1_555 yes C(69) C(70) 1.38(2) 1_555 1_555 yes C(70) C(71) 1.29(2) 1_555 1_555 yes C(71) C(72) 1.42(2) 1_555 1_555 yes C(73) C(74) 1.40(1) 1_555 1_555 yes C(73) C(78) 1.40(1) 1_555 1_555 yes C(74) C(75) 1.38(2) 1_555 1_555 yes C(75) C(76) 1.38(2) 1_555 1_555 yes C(76) C(77) 1.36(2) 1_555 1_555 yes C(77) C(78) 1.40(1) 1_555 1_555 yes C(79) C(80) 1.36(1) 1_555 1_555 yes C(79) C(84) 1.39(1) 1_555 1_555 yes C(80) C(81) 1.39(2) 1_555 1_555 yes C(81) C(82) 1.36(2) 1_555 1_555 yes C(82) C(83) 1.34(2) 1_555 1_555 yes C(83) C(84) 1.37(2) 1_555 1_555 yes C(85) C(86) 1.37(2) 1_555 1_555 yes C(85) C(90) 1.34(2) 1_555 1_555 yes C(86) C(87) 1.39(2) 1_555 1_555 yes C(87) C(88) 1.34(2) 1_555 1_555 yes C(88) C(89) 1.30(2) 1_555 1_555 yes C(89) C(90) 1.38(2) 1_555 1_555 yes C(91) C(92) 1.33(2) 1_555 1_555 yes C(91) C(96) 1.34(2) 1_555 1_555 yes C(92) C(93) 1.39(2) 1_555 1_555 yes C(93) C(94) 1.29(3) 1_555 1_555 yes C(94) C(95) 1.28(2) 1_555 1_555 yes C(95) C(96) 1.40(2) 1_555 1_555 yes C(101) C(102) 1.50(2) 1_555 1_555 yes C(101) C(103) 1.48(2) 1_555 1_555 yes C(104) C(105) 1.49(1) 1_555 1_555 yes C(104) C(106) 1.49(1) 1_555 1_555 yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Rh(1) W(1) S(1) 50.22(7) 1_555 1_555 1_555 yes Rh(1) W(1) S(2) 50.30(6) 1_555 1_555 1_555 yes Rh(1) W(1) C(1) 83.3(3) 1_555 1_555 1_555 yes Rh(1) W(1) C(2) 103.7(7) 1_555 1_555 1_555 yes Rh(1) W(1) C(3) 135.7(6) 1_555 1_555 1_555 yes Rh(1) W(1) C(4) 132.0(4) 1_555 1_555 1_555 yes Rh(1) W(1) C(5) 99.3(4) 1_555 1_555 1_555 yes Rh(1) W(1) C(6) 87.7(3) 1_555 1_555 1_555 yes Rh(1) W(1) C(7) 109.9(4) 1_555 1_555 1_555 yes Rh(1) W(1) C(8) 142.6(4) 1_555 1_555 1_555 yes Rh(1) W(1) C(9) 137.7(3) 1_555 1_555 1_555 yes Rh(1) W(1) C(10) 103.9(3) 1_555 1_555 1_555 yes S(1) W(1) S(2) 100.39(9) 1_555 1_555 1_555 yes S(1) W(1) C(1) 87.8(5) 1_555 1_555 1_555 yes S(1) W(1) C(2) 80.5(4) 1_555 1_555 1_555 yes S(1) W(1) C(3) 107.5(7) 1_555 1_555 1_555 yes S(1) W(1) C(4) 135.9(4) 1_555 1_555 1_555 yes S(1) W(1) C(5) 119.7(5) 1_555 1_555 1_555 yes S(1) W(1) C(6) 83.0(3) 1_555 1_555 1_555 yes S(1) W(1) C(7) 78.9(3) 1_555 1_555 1_555 yes S(1) W(1) C(8) 107.0(5) 1_555 1_555 1_555 yes S(1) W(1) C(9) 134.0(3) 1_555 1_555 1_555 yes S(1) W(1) C(10) 116.6(3) 1_555 1_555 1_555 yes S(2) W(1) C(1) 87.4(6) 1_555 1_555 1_555 yes S(2) W(1) C(2) 121.7(7) 1_555 1_555 1_555 yes S(2) W(1) C(3) 131.3(4) 1_555 1_555 1_555 yes S(2) W(1) C(4) 100.5(5) 1_555 1_555 1_555 yes S(2) W(1) C(5) 76.5(4) 1_555 1_555 1_555 yes S(2) W(1) C(6) 90.2(4) 1_555 1_555 1_555 yes S(2) W(1) C(7) 125.2(4) 1_555 1_555 1_555 yes S(2) W(1) C(8) 133.4(4) 1_555 1_555 1_555 yes S(2) W(1) C(9) 102.2(4) 1_555 1_555 1_555 yes S(2) W(1) C(10) 78.5(3) 1_555 1_555 1_555 yes C(1) W(1) C(2) 34.3(7) 1_555 1_555 1_555 yes C(1) W(1) C(3) 55.4(6) 1_555 1_555 1_555 yes C(1) W(1) C(4) 54.9(5) 1_555 1_555 1_555 yes C(1) W(1) C(5) 32.5(6) 1_555 1_555 1_555 yes C(1) W(1) C(6) 170.0(4) 1_555 1_555 1_555 yes C(1) W(1) C(7) 146.4(7) 1_555 1_555 1_555 yes C(1) W(1) C(8) 129.8(6) 1_555 1_555 1_555 yes C(1) W(1) C(9) 132.5(5) 1_555 1_555 1_555 yes C(1) W(1) C(10) 153.5(7) 1_555 1_555 1_555 yes C(2) W(1) C(3) 32.8(7) 1_555 1_555 1_555 yes C(2) W(1) C(4) 55.5(5) 1_555 1_555 1_555 yes C(2) W(1) C(5) 55.2(6) 1_555 1_555 1_555 yes C(2) W(1) C(6) 146.2(7) 1_555 1_555 1_555 yes C(2) W(1) C(7) 112.3(8) 1_555 1_555 1_555 yes C(2) W(1) C(8) 99.8(9) 1_555 1_555 1_555 yes C(2) W(1) C(9) 118.6(8) 1_555 1_555 1_555 yes C(2) W(1) C(10) 152.3(8) 1_555 1_555 1_555 yes C(3) W(1) C(4) 34.0(6) 1_555 1_555 1_555 yes C(3) W(1) C(5) 55.0(5) 1_555 1_555 1_555 yes C(3) W(1) C(6) 131.7(6) 1_555 1_555 1_555 yes C(3) W(1) C(7) 99.3(6) 1_555 1_555 1_555 yes C(3) W(1) C(8) 74.5(6) 1_555 1_555 1_555 yes C(3) W(1) C(9) 86.3(7) 1_555 1_555 1_555 yes C(3) W(1) C(10) 120.1(7) 1_555 1_555 1_555 yes C(4) W(1) C(5) 32.7(5) 1_555 1_555 1_555 yes C(4) W(1) C(6) 135.2(4) 1_555 1_555 1_555 yes C(4) W(1) C(7) 118.0(6) 1_555 1_555 1_555 yes C(4) W(1) C(8) 85.4(6) 1_555 1_555 1_555 yes C(4) W(1) C(9) 77.6(5) 1_555 1_555 1_555 yes C(4) W(1) C(10) 105.4(5) 1_555 1_555 1_555 yes C(5) W(1) C(6) 155.1(6) 1_555 1_555 1_555 yes C(5) W(1) C(7) 150.6(6) 1_555 1_555 1_555 yes C(5) W(1) C(8) 118.1(6) 1_555 1_555 1_555 yes C(5) W(1) C(9) 104.3(6) 1_555 1_555 1_555 yes C(5) W(1) C(10) 121.3(6) 1_555 1_555 1_555 yes C(6) W(1) C(7) 35.0(5) 1_555 1_555 1_555 yes C(6) W(1) C(8) 57.6(5) 1_555 1_555 1_555 yes C(6) W(1) C(9) 57.5(4) 1_555 1_555 1_555 yes C(6) W(1) C(10) 34.2(4) 1_555 1_555 1_555 yes C(7) W(1) C(8) 33.1(5) 1_555 1_555 1_555 yes C(7) W(1) C(9) 55.4(5) 1_555 1_555 1_555 yes C(7) W(1) C(10) 55.4(4) 1_555 1_555 1_555 yes C(8) W(1) C(9) 33.5(5) 1_555 1_555 1_555 yes C(8) W(1) C(10) 55.7(5) 1_555 1_555 1_555 yes C(9) W(1) C(10) 33.8(4) 1_555 1_555 1_555 yes Rh(2) W(2) S(3) 49.91(6) 1_555 1_555 1_555 yes Rh(2) W(2) S(4) 50.06(7) 1_555 1_555 1_555 yes Rh(2) W(2) C(51) 86.7(4) 1_555 1_555 1_555 yes Rh(2) W(2) C(52) 112.2(8) 1_555 1_555 1_555 yes Rh(2) W(2) C(53) 141.1(7) 1_555 1_555 1_555 yes Rh(2) W(2) C(54) 131.3(5) 1_555 1_555 1_555 yes Rh(2) W(2) C(55) 98.2(4) 1_555 1_555 1_555 yes Rh(2) W(2) C(56) 88.2(4) 1_555 1_555 1_555 yes Rh(2) W(2) C(57) 93.7(4) 1_555 1_555 1_555 yes Rh(2) W(2) C(58) 124.8(6) 1_555 1_555 1_555 yes Rh(2) W(2) C(59) 144.6(5) 1_555 1_555 1_555 yes Rh(2) W(2) C(60) 114.8(8) 1_555 1_555 1_555 yes S(3) W(2) S(4) 99.97(9) 1_555 1_555 1_555 yes S(3) W(2) C(51) 94.0(5) 1_555 1_555 1_555 yes S(3) W(2) C(52) 129.3(6) 1_555 1_555 1_555 yes S(3) W(2) C(53) 130.9(5) 1_555 1_555 1_555 yes S(3) W(2) C(54) 99.0(6) 1_555 1_555 1_555 yes S(3) W(2) C(55) 77.6(3) 1_555 1_555 1_555 yes S(3) W(2) C(56) 80.9(4) 1_555 1_555 1_555 yes S(3) W(2) C(57) 107.6(5) 1_555 1_555 1_555 yes S(3) W(2) C(58) 134.3(4) 1_555 1_555 1_555 yes S(3) W(2) C(59) 118.7(10) 1_555 1_555 1_555 yes S(3) W(2) C(60) 84.4(7) 1_555 1_555 1_555 yes S(4) W(2) C(51) 81.3(4) 1_555 1_555 1_555 yes S(4) W(2) C(52) 81.1(6) 1_555 1_555 1_555 yes S(4) W(2) C(53) 110.0(8) 1_555 1_555 1_555 yes S(4) W(2) C(54) 133.5(4) 1_555 1_555 1_555 yes S(4) W(2) C(55) 113.0(5) 1_555 1_555 1_555 yes S(4) W(2) C(56) 97.2(5) 1_555 1_555 1_555 yes S(4) W(2) C(57) 77.7(4) 1_555 1_555 1_555 yes S(4) W(2) C(58) 92.3(7) 1_555 1_555 1_555 yes S(4) W(2) C(59) 124.9(8) 1_555 1_555 1_555 yes S(4) W(2) C(60) 130.0(5) 1_555 1_555 1_555 yes C(51) W(2) C(52) 35.5(7) 1_555 1_555 1_555 yes C(51) W(2) C(53) 55.1(7) 1_555 1_555 1_555 yes C(51) W(2) C(54) 55.3(5) 1_555 1_555 1_555 yes C(51) W(2) C(55) 33.8(5) 1_555 1_555 1_555 yes C(51) W(2) C(56) 174.4(5) 1_555 1_555 1_555 yes C(51) W(2) C(57) 152.0(7) 1_555 1_555 1_555 yes C(51) W(2) C(58) 131.5(6) 1_555 1_555 1_555 yes C(51) W(2) C(59) 128.7(6) 1_555 1_555 1_555 yes C(51) W(2) C(60) 148.5(7) 1_555 1_555 1_555 yes C(52) W(2) C(53) 31.2(8) 1_555 1_555 1_555 yes C(52) W(2) C(54) 54.3(7) 1_555 1_555 1_555 yes C(52) W(2) C(55) 56.7(5) 1_555 1_555 1_555 yes C(52) W(2) C(56) 149.7(7) 1_555 1_555 1_555 yes C(52) W(2) C(57) 121.8(7) 1_555 1_555 1_555 yes C(52) W(2) C(58) 95.9(8) 1_555 1_555 1_555 yes C(52) W(2) C(59) 99(1) 1_555 1_555 1_555 yes C(52) W(2) C(60) 132(1) 1_555 1_555 1_555 yes C(53) W(2) C(54) 33.0(6) 1_555 1_555 1_555 yes C(53) W(2) C(55) 55.3(6) 1_555 1_555 1_555 yes C(53) W(2) C(56) 130.2(7) 1_555 1_555 1_555 yes C(53) W(2) C(57) 116.0(6) 1_555 1_555 1_555 yes C(53) W(2) C(58) 83.4(7) 1_555 1_555 1_555 yes C(53) W(2) C(59) 73.8(8) 1_555 1_555 1_555 yes C(53) W(2) C(60) 103(1) 1_555 1_555 1_555 yes C(54) W(2) C(55) 33.3(5) 1_555 1_555 1_555 yes C(54) W(2) C(56) 127.6(6) 1_555 1_555 1_555 yes C(54) W(2) C(57) 134.4(6) 1_555 1_555 1_555 yes C(54) W(2) C(58) 103.8(8) 1_555 1_555 1_555 yes C(54) W(2) C(59) 79.9(6) 1_555 1_555 1_555 yes C(54) W(2) C(60) 93.8(8) 1_555 1_555 1_555 yes C(55) W(2) C(56) 145.4(7) 1_555 1_555 1_555 yes C(55) W(2) C(57) 167.5(6) 1_555 1_555 1_555 yes C(55) W(2) C(58) 136.4(7) 1_555 1_555 1_555 yes C(55) W(2) C(59) 112.5(6) 1_555 1_555 1_555 yes C(55) W(2) C(60) 116.5(7) 1_555 1_555 1_555 yes C(56) W(2) C(57) 30.8(5) 1_555 1_555 1_555 yes C(56) W(2) C(58) 53.8(5) 1_555 1_555 1_555 yes C(56) W(2) C(59) 56.5(6) 1_555 1_555 1_555 yes C(56) W(2) C(60) 33.8(7) 1_555 1_555 1_555 yes C(57) W(2) C(58) 33.0(5) 1_555 1_555 1_555 yes C(57) W(2) C(59) 55.0(5) 1_555 1_555 1_555 yes C(57) W(2) C(60) 54.1(5) 1_555 1_555 1_555 yes C(58) W(2) C(59) 32.6(8) 1_555 1_555 1_555 yes C(58) W(2) C(60) 55.2(7) 1_555 1_555 1_555 yes C(59) W(2) C(60) 35.5(8) 1_555 1_555 1_555 yes W(1) Rh(1) S(1) 53.38(7) 1_555 1_555 1_555 yes W(1) Rh(1) S(2) 53.42(7) 1_555 1_555 1_555 yes W(1) Rh(1) P(1) 135.19(7) 1_555 1_555 1_555 yes W(1) Rh(1) P(2) 125.84(8) 1_555 1_555 1_555 yes S(1) Rh(1) S(2) 106.65(10) 1_555 1_555 1_555 yes S(1) Rh(1) P(1) 142.2(1) 1_555 1_555 1_555 yes S(1) Rh(1) P(2) 87.06(10) 1_555 1_555 1_555 yes S(2) Rh(1) P(1) 91.13(10) 1_555 1_555 1_555 yes S(2) Rh(1) P(2) 142.4(1) 1_555 1_555 1_555 yes P(1) Rh(1) P(2) 98.94(10) 1_555 1_555 1_555 yes W(2) Rh(2) S(3) 53.32(7) 1_555 1_555 1_555 yes W(2) Rh(2) S(4) 53.42(7) 1_555 1_555 1_555 yes W(2) Rh(2) P(3) 128.98(7) 1_555 1_555 1_555 yes W(2) Rh(2) P(4) 132.41(7) 1_555 1_555 1_555 yes S(3) Rh(2) S(4) 106.7(1) 1_555 1_555 1_555 yes S(3) Rh(2) P(3) 138.8(1) 1_555 1_555 1_555 yes S(3) Rh(2) P(4) 92.76(10) 1_555 1_555 1_555 yes S(4) Rh(2) P(3) 90.1(1) 1_555 1_555 1_555 yes S(4) Rh(2) P(4) 138.8(1) 1_555 1_555 1_555 yes P(3) Rh(2) P(4) 98.61(10) 1_555 1_555 1_555 yes W(1) S(1) Rh(1) 76.40(8) 1_555 1_555 1_555 yes W(1) S(2) Rh(1) 76.28(8) 1_555 1_555 1_555 yes W(2) S(3) Rh(2) 76.77(8) 1_555 1_555 1_555 yes W(2) S(4) Rh(2) 76.52(8) 1_555 1_555 1_555 yes Rh(1) P(1) C(11) 106.1(4) 1_555 1_555 1_555 yes Rh(1) P(1) C(17) 122.9(3) 1_555 1_555 1_555 yes Rh(1) P(1) C(23) 118.7(3) 1_555 1_555 1_555 yes C(11) P(1) C(17) 99.5(5) 1_555 1_555 1_555 yes C(11) P(1) C(23) 103.8(5) 1_555 1_555 1_555 yes C(17) P(1) C(23) 102.9(5) 1_555 1_555 1_555 yes Rh(1) P(2) C(29) 113.0(4) 1_555 1_555 1_555 yes Rh(1) P(2) C(35) 121.9(4) 1_555 1_555 1_555 yes Rh(1) P(2) C(41) 111.4(3) 1_555 1_555 1_555 yes C(29) P(2) C(35) 106.4(5) 1_555 1_555 1_555 yes C(29) P(2) C(41) 102.7(5) 1_555 1_555 1_555 yes C(35) P(2) C(41) 99.0(5) 1_555 1_555 1_555 yes Rh(2) P(3) C(61) 112.1(3) 1_555 1_555 1_555 yes Rh(2) P(3) C(67) 124.1(4) 1_555 1_555 1_555 yes Rh(2) P(3) C(73) 108.1(3) 1_555 1_555 1_555 yes C(61) P(3) C(67) 106.1(5) 1_555 1_555 1_555 yes C(61) P(3) C(73) 104.0(5) 1_555 1_555 1_555 yes C(67) P(3) C(73) 100.1(5) 1_555 1_555 1_555 yes Rh(2) P(4) C(79) 124.2(3) 1_555 1_555 1_555 yes Rh(2) P(4) C(85) 117.6(3) 1_555 1_555 1_555 yes Rh(2) P(4) C(91) 105.5(4) 1_555 1_555 1_555 yes C(79) P(4) C(85) 101.2(5) 1_555 1_555 1_555 yes C(79) P(4) C(91) 100.5(5) 1_555 1_555 1_555 yes C(85) P(4) C(91) 105.4(5) 1_555 1_555 1_555 yes F(1) P(5) F(2) 176.7(9) 1_555 1_555 1_555 yes F(1) P(5) F(3) 89.5(9) 1_555 1_555 1_555 yes F(1) P(5) F(4) 90.1(8) 1_555 1_555 1_555 yes F(1) P(5) F(5) 88.8(8) 1_555 1_555 1_555 yes F(1) P(5) F(6) 89.4(8) 1_555 1_555 1_555 yes F(2) P(5) F(3) 90.6(9) 1_555 1_555 1_555 yes F(2) P(5) F(4) 90.0(9) 1_555 1_555 1_555 yes F(2) P(5) F(5) 87.9(8) 1_555 1_555 1_555 yes F(2) P(5) F(6) 93.8(9) 1_555 1_555 1_555 yes F(3) P(5) F(4) 176(1) 1_555 1_555 1_555 yes F(3) P(5) F(5) 95(1) 1_555 1_555 1_555 yes F(3) P(5) F(6) 88(1) 1_555 1_555 1_555 yes F(4) P(5) F(5) 87(1) 1_555 1_555 1_555 yes F(4) P(5) F(6) 88.4(10) 1_555 1_555 1_555 yes F(5) P(5) F(6) 175(1) 1_555 1_555 1_555 yes F(7) P(6) F(8) 172(1) 1_555 1_555 1_555 yes F(7) P(6) F(9) 94(1) 1_555 1_555 1_555 yes F(7) P(6) F(10) 87(1) 1_555 1_555 1_555 yes F(7) P(6) F(11) 102(1) 1_555 1_555 1_555 yes F(7) P(6) F(12) 84(1) 1_555 1_555 1_555 yes F(8) P(6) F(9) 89.9(10) 1_555 1_555 1_555 yes F(8) P(6) F(10) 87.7(10) 1_555 1_555 1_555 yes F(8) P(6) F(11) 83.6(10) 1_555 1_555 1_555 yes F(8) P(6) F(12) 88.8(9) 1_555 1_555 1_555 yes F(9) P(6) F(10) 177(1) 1_555 1_555 1_555 yes F(9) P(6) F(11) 90.9(10) 1_555 1_555 1_555 yes F(9) P(6) F(12) 95.6(10) 1_555 1_555 1_555 yes F(10) P(6) F(11) 90.5(9) 1_555 1_555 1_555 yes F(10) P(6) F(12) 82.7(9) 1_555 1_555 1_555 yes F(11) P(6) F(12) 169(1) 1_555 1_555 1_555 yes W(1) C(1) C(2) 71.6(9) 1_555 1_555 1_555 yes W(1) C(1) C(5) 74.0(8) 1_555 1_555 1_555 yes W(1) C(1) H(1) 119.6(10) 1_555 1_555 1_555 no C(2) C(1) C(5) 106(1) 1_555 1_555 1_555 yes C(2) C(1) H(1) 126(2) 1_555 1_555 1_555 no C(5) C(1) H(1) 126(2) 1_555 1_555 1_555 no W(1) C(2) C(1) 74.1(9) 1_555 1_555 1_555 yes W(1) C(2) C(3) 73(1) 1_555 1_555 1_555 yes W(1) C(2) H(2) 118(1) 1_555 1_555 1_555 no C(1) C(2) C(3) 107(1) 1_555 1_555 1_555 yes C(1) C(2) H(2) 125(3) 1_555 1_555 1_555 no C(3) C(2) H(2) 126(3) 1_555 1_555 1_555 no W(1) C(3) C(2) 73.6(9) 1_555 1_555 1_555 yes W(1) C(3) C(4) 73.7(9) 1_555 1_555 1_555 yes W(1) C(3) H(3) 119(1) 1_555 1_555 1_555 no C(2) C(3) C(4) 108(1) 1_555 1_555 1_555 yes C(2) C(3) H(3) 124(2) 1_555 1_555 1_555 no C(4) C(3) H(3) 126(2) 1_555 1_555 1_555 no W(1) C(4) C(3) 72.3(8) 1_555 1_555 1_555 yes W(1) C(4) C(5) 74.4(8) 1_555 1_555 1_555 yes W(1) C(4) H(4) 118(1) 1_555 1_555 1_555 no C(3) C(4) C(5) 107(1) 1_555 1_555 1_555 yes C(3) C(4) H(4) 126(2) 1_555 1_555 1_555 no C(5) C(4) H(4) 126(2) 1_555 1_555 1_555 no W(1) C(5) C(1) 73.5(8) 1_555 1_555 1_555 yes W(1) C(5) C(4) 72.9(8) 1_555 1_555 1_555 yes W(1) C(5) H(5) 120(1) 1_555 1_555 1_555 no C(1) C(5) C(4) 109(1) 1_555 1_555 1_555 yes C(1) C(5) H(5) 124(2) 1_555 1_555 1_555 no C(4) C(5) H(5) 125(2) 1_555 1_555 1_555 no W(1) C(6) C(7) 72.1(7) 1_555 1_555 1_555 yes W(1) C(6) C(10) 73.4(7) 1_555 1_555 1_555 yes W(1) C(6) H(6) 118.6(8) 1_555 1_555 1_555 no C(7) C(6) C(10) 102(1) 1_555 1_555 1_555 yes C(7) C(6) H(6) 128(1) 1_555 1_555 1_555 no C(10) C(6) H(6) 128(1) 1_555 1_555 1_555 no W(1) C(7) C(6) 72.9(6) 1_555 1_555 1_555 yes W(1) C(7) C(8) 74.5(8) 1_555 1_555 1_555 yes W(1) C(7) H(7) 119.8(10) 1_555 1_555 1_555 no C(6) C(7) C(8) 111(1) 1_555 1_555 1_555 yes C(6) C(7) H(7) 124(1) 1_555 1_555 1_555 no C(8) C(7) H(7) 124(1) 1_555 1_555 1_555 no W(1) C(8) C(7) 72.4(7) 1_555 1_555 1_555 yes W(1) C(8) C(9) 73.4(7) 1_555 1_555 1_555 yes W(1) C(8) H(8) 119(1) 1_555 1_555 1_555 no C(7) C(8) C(9) 107(1) 1_555 1_555 1_555 yes C(7) C(8) H(8) 125(1) 1_555 1_555 1_555 no C(9) C(8) H(8) 126(1) 1_555 1_555 1_555 no W(1) C(9) C(8) 73.1(7) 1_555 1_555 1_555 yes W(1) C(9) C(10) 72.8(7) 1_555 1_555 1_555 yes W(1) C(9) H(9) 119.8(10) 1_555 1_555 1_555 no C(8) C(9) C(10) 107(1) 1_555 1_555 1_555 yes C(8) C(9) H(9) 126(1) 1_555 1_555 1_555 no C(10) C(9) H(9) 126(1) 1_555 1_555 1_555 no W(1) C(10) C(6) 72.5(6) 1_555 1_555 1_555 yes W(1) C(10) C(9) 73.4(7) 1_555 1_555 1_555 yes W(1) C(10) H(10) 120.9(9) 1_555 1_555 1_555 no C(6) C(10) C(9) 110(1) 1_555 1_555 1_555 yes C(6) C(10) H(10) 124(1) 1_555 1_555 1_555 no C(9) C(10) H(10) 124(1) 1_555 1_555 1_555 no P(1) C(11) C(12) 119(1) 1_555 1_555 1_555 yes P(1) C(11) C(16) 124(1) 1_555 1_555 1_555 yes C(12) C(11) C(16) 115(1) 1_555 1_555 1_555 yes C(11) C(12) C(13) 123(1) 1_555 1_555 1_555 yes C(11) C(12) H(11) 118(1) 1_555 1_555 1_555 no C(13) C(12) H(11) 118(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 119(1) 1_555 1_555 1_555 yes C(12) C(13) H(12) 119(1) 1_555 1_555 1_555 no C(14) C(13) H(12) 120(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 118(1) 1_555 1_555 1_555 yes C(13) C(14) H(13) 121(1) 1_555 1_555 1_555 no C(15) C(14) H(13) 120(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 123(1) 1_555 1_555 1_555 yes C(14) C(15) H(14) 118(1) 1_555 1_555 1_555 no C(16) C(15) H(14) 118(1) 1_555 1_555 1_555 no C(11) C(16) C(15) 118(1) 1_555 1_555 1_555 yes C(11) C(16) H(15) 120(1) 1_555 1_555 1_555 no C(15) C(16) H(15) 120(1) 1_555 1_555 1_555 no P(1) C(17) C(18) 122.4(8) 1_555 1_555 1_555 yes P(1) C(17) C(22) 120.6(8) 1_555 1_555 1_555 yes C(18) C(17) C(22) 116.9(10) 1_555 1_555 1_555 yes C(17) C(18) C(19) 120(1) 1_555 1_555 1_555 yes C(17) C(18) H(16) 119(1) 1_555 1_555 1_555 no C(19) C(18) H(16) 119(1) 1_555 1_555 1_555 no C(18) C(19) C(20) 121(1) 1_555 1_555 1_555 yes C(18) C(19) H(17) 119(1) 1_555 1_555 1_555 no C(20) C(19) H(17) 119(1) 1_555 1_555 1_555 no C(19) C(20) C(21) 120(1) 1_555 1_555 1_555 yes C(19) C(20) H(18) 119(1) 1_555 1_555 1_555 no C(21) C(20) H(18) 119(1) 1_555 1_555 1_555 no C(20) C(21) C(22) 117(1) 1_555 1_555 1_555 yes C(20) C(21) H(19) 121(1) 1_555 1_555 1_555 no C(22) C(21) H(19) 121(1) 1_555 1_555 1_555 no C(17) C(22) C(21) 122(1) 1_555 1_555 1_555 yes C(17) C(22) H(20) 118(1) 1_555 1_555 1_555 no C(21) C(22) H(20) 118(1) 1_555 1_555 1_555 no P(1) C(23) C(24) 122.7(9) 1_555 1_555 1_555 yes P(1) C(23) C(28) 119.7(9) 1_555 1_555 1_555 yes C(24) C(23) C(28) 117(1) 1_555 1_555 1_555 yes C(23) C(24) C(25) 120(1) 1_555 1_555 1_555 yes C(23) C(24) H(21) 119(1) 1_555 1_555 1_555 no C(25) C(24) H(21) 119(1) 1_555 1_555 1_555 no C(24) C(25) C(26) 120(1) 1_555 1_555 1_555 yes C(24) C(25) H(22) 119(1) 1_555 1_555 1_555 no C(26) C(25) H(22) 119(1) 1_555 1_555 1_555 no C(25) C(26) C(27) 119(1) 1_555 1_555 1_555 yes C(25) C(26) H(23) 120(1) 1_555 1_555 1_555 no C(27) C(26) H(23) 119(1) 1_555 1_555 1_555 no C(26) C(27) C(28) 120(1) 1_555 1_555 1_555 yes C(26) C(27) H(24) 119(1) 1_555 1_555 1_555 no C(28) C(27) H(24) 120(1) 1_555 1_555 1_555 no C(23) C(28) C(27) 121(1) 1_555 1_555 1_555 yes C(23) C(28) H(25) 119(1) 1_555 1_555 1_555 no C(27) C(28) H(25) 119(1) 1_555 1_555 1_555 no P(2) C(29) C(30) 118.3(9) 1_555 1_555 1_555 yes P(2) C(29) C(34) 124.0(10) 1_555 1_555 1_555 yes C(30) C(29) C(34) 117(1) 1_555 1_555 1_555 yes C(29) C(30) C(31) 123(1) 1_555 1_555 1_555 yes C(29) C(30) H(26) 118(1) 1_555 1_555 1_555 no C(31) C(30) H(26) 118(1) 1_555 1_555 1_555 no C(30) C(31) C(32) 118(1) 1_555 1_555 1_555 yes C(30) C(31) H(27) 120(1) 1_555 1_555 1_555 no C(32) C(31) H(27) 120(1) 1_555 1_555 1_555 no C(31) C(32) C(33) 121(1) 1_555 1_555 1_555 yes C(31) C(32) H(28) 118(2) 1_555 1_555 1_555 no C(33) C(32) H(28) 119(1) 1_555 1_555 1_555 no C(32) C(33) C(34) 122(1) 1_555 1_555 1_555 yes C(32) C(33) H(29) 118(1) 1_555 1_555 1_555 no C(34) C(33) H(29) 118(1) 1_555 1_555 1_555 no C(29) C(34) C(33) 116(1) 1_555 1_555 1_555 yes C(29) C(34) H(30) 121(1) 1_555 1_555 1_555 no C(33) C(34) H(30) 121(1) 1_555 1_555 1_555 no P(2) C(35) C(36) 119.0(8) 1_555 1_555 1_555 yes P(2) C(35) C(40) 122.5(9) 1_555 1_555 1_555 yes C(36) C(35) C(40) 118.4(10) 1_555 1_555 1_555 yes C(35) C(36) C(37) 119(1) 1_555 1_555 1_555 yes C(35) C(36) H(31) 120(1) 1_555 1_555 1_555 no C(37) C(36) H(31) 120(1) 1_555 1_555 1_555 no C(36) C(37) C(38) 120(1) 1_555 1_555 1_555 yes C(36) C(37) H(32) 119(1) 1_555 1_555 1_555 no C(38) C(37) H(32) 119(1) 1_555 1_555 1_555 no C(37) C(38) C(39) 120(1) 1_555 1_555 1_555 yes C(37) C(38) H(33) 119(1) 1_555 1_555 1_555 no C(39) C(38) H(33) 119(1) 1_555 1_555 1_555 no C(38) C(39) C(40) 119(1) 1_555 1_555 1_555 yes C(38) C(39) H(34) 120(1) 1_555 1_555 1_555 no C(40) C(39) H(34) 120(1) 1_555 1_555 1_555 no C(35) C(40) C(39) 121(1) 1_555 1_555 1_555 yes C(35) C(40) H(35) 119(1) 1_555 1_555 1_555 no C(39) C(40) H(35) 119(1) 1_555 1_555 1_555 no P(2) C(41) C(42) 118.8(8) 1_555 1_555 1_555 yes P(2) C(41) C(46) 122.7(9) 1_555 1_555 1_555 yes C(42) C(41) C(46) 118(1) 1_555 1_555 1_555 yes C(41) C(42) C(43) 120(1) 1_555 1_555 1_555 yes C(41) C(42) H(36) 119(1) 1_555 1_555 1_555 no C(43) C(42) H(36) 119(1) 1_555 1_555 1_555 no C(42) C(43) C(44) 118(1) 1_555 1_555 1_555 yes C(42) C(43) H(37) 120(1) 1_555 1_555 1_555 no C(44) C(43) H(37) 120(1) 1_555 1_555 1_555 no C(43) C(44) C(45) 121(1) 1_555 1_555 1_555 yes C(43) C(44) H(38) 119(1) 1_555 1_555 1_555 no C(45) C(44) H(38) 119(1) 1_555 1_555 1_555 no C(44) C(45) C(46) 119(1) 1_555 1_555 1_555 yes C(44) C(45) H(39) 120(1) 1_555 1_555 1_555 no C(46) C(45) H(39) 120(1) 1_555 1_555 1_555 no C(41) C(46) C(45) 121(1) 1_555 1_555 1_555 yes C(41) C(46) H(40) 119(1) 1_555 1_555 1_555 no C(45) C(46) H(40) 119(1) 1_555 1_555 1_555 no W(2) C(51) C(52) 69.9(9) 1_555 1_555 1_555 yes W(2) C(51) C(55) 74.6(8) 1_555 1_555 1_555 yes W(2) C(51) H(51) 119.9(9) 1_555 1_555 1_555 no C(52) C(51) C(55) 105(1) 1_555 1_555 1_555 yes C(52) C(51) H(51) 127(2) 1_555 1_555 1_555 no C(55) C(51) H(51) 126(2) 1_555 1_555 1_555 no W(2) C(52) C(51) 74.5(7) 1_555 1_555 1_555 yes W(2) C(52) C(53) 78(1) 1_555 1_555 1_555 yes W(2) C(52) H(52) 114(1) 1_555 1_555 1_555 no C(51) C(52) C(53) 109(1) 1_555 1_555 1_555 yes C(51) C(52) H(52) 124(3) 1_555 1_555 1_555 no C(53) C(52) H(52) 125(3) 1_555 1_555 1_555 no W(2) C(53) C(52) 70(1) 1_555 1_555 1_555 yes W(2) C(53) C(54) 73(1) 1_555 1_555 1_555 yes W(2) C(53) H(53) 122(1) 1_555 1_555 1_555 no C(52) C(53) C(54) 109(1) 1_555 1_555 1_555 yes C(52) C(53) H(53) 125(3) 1_555 1_555 1_555 no C(54) C(53) H(53) 125(3) 1_555 1_555 1_555 no W(2) C(54) C(53) 73.9(9) 1_555 1_555 1_555 yes W(2) C(54) C(55) 73.8(8) 1_555 1_555 1_555 yes W(2) C(54) H(54) 118(1) 1_555 1_555 1_555 no C(53) C(54) C(55) 109(1) 1_555 1_555 1_555 yes C(53) C(54) H(54) 125(2) 1_555 1_555 1_555 no C(55) C(54) H(54) 125(2) 1_555 1_555 1_555 no W(2) C(55) C(51) 71.6(7) 1_555 1_555 1_555 yes W(2) C(55) C(54) 72.8(8) 1_555 1_555 1_555 yes W(2) C(55) H(55) 120.4(9) 1_555 1_555 1_555 no C(51) C(55) C(54) 106(1) 1_555 1_555 1_555 yes C(51) C(55) H(55) 126(2) 1_555 1_555 1_555 no C(54) C(55) H(55) 126(1) 1_555 1_555 1_555 no W(2) C(56) C(57) 74.7(9) 1_555 1_555 1_555 yes W(2) C(56) C(60) 71.8(9) 1_555 1_555 1_555 yes W(2) C(56) H(56) 119.5(9) 1_555 1_555 1_555 no C(57) C(56) C(60) 108(1) 1_555 1_555 1_555 yes C(57) C(56) H(56) 123(2) 1_555 1_555 1_555 no C(60) C(56) H(56) 127(2) 1_555 1_555 1_555 no W(2) C(57) C(56) 74.5(9) 1_555 1_555 1_555 yes W(2) C(57) C(58) 71.3(8) 1_555 1_555 1_555 yes W(2) C(57) H(57) 120(1) 1_555 1_555 1_555 no C(56) C(57) C(58) 109(1) 1_555 1_555 1_555 yes C(56) C(57) H(57) 127(2) 1_555 1_555 1_555 no C(58) C(57) H(57) 122(2) 1_555 1_555 1_555 no W(2) C(58) C(57) 75.7(8) 1_555 1_555 1_555 yes W(2) C(58) C(59) 73.4(10) 1_555 1_555 1_555 yes W(2) C(58) H(58) 118(1) 1_555 1_555 1_555 no C(57) C(58) C(59) 110(1) 1_555 1_555 1_555 yes C(57) C(58) H(58) 128(2) 1_555 1_555 1_555 no C(59) C(58) H(58) 120(2) 1_555 1_555 1_555 no W(2) C(59) C(58) 74.0(10) 1_555 1_555 1_555 yes W(2) C(59) C(60) 73.3(9) 1_555 1_555 1_555 yes W(2) C(59) H(59) 117(1) 1_555 1_555 1_555 no C(58) C(59) C(60) 105(1) 1_555 1_555 1_555 yes C(58) C(59) H(59) 131(3) 1_555 1_555 1_555 no C(60) C(59) H(59) 123(3) 1_555 1_555 1_555 no W(2) C(60) C(56) 74.4(7) 1_555 1_555 1_555 yes W(2) C(60) C(59) 71.3(10) 1_555 1_555 1_555 yes W(2) C(60) H(60) 119(1) 1_555 1_555 1_555 no C(56) C(60) C(59) 105(1) 1_555 1_555 1_555 yes C(56) C(60) H(60) 124(3) 1_555 1_555 1_555 no C(59) C(60) H(60) 130(3) 1_555 1_555 1_555 no P(3) C(61) C(62) 118.3(9) 1_555 1_555 1_555 yes P(3) C(61) C(66) 124.9(9) 1_555 1_555 1_555 yes C(62) C(61) C(66) 116(1) 1_555 1_555 1_555 yes C(61) C(62) C(63) 121(1) 1_555 1_555 1_555 yes C(61) C(62) H(61) 119(1) 1_555 1_555 1_555 no C(63) C(62) H(61) 119(1) 1_555 1_555 1_555 no C(62) C(63) C(64) 119(1) 1_555 1_555 1_555 yes C(62) C(63) H(62) 120(1) 1_555 1_555 1_555 no C(64) C(63) H(62) 120(1) 1_555 1_555 1_555 no C(63) C(64) C(65) 119(1) 1_555 1_555 1_555 yes C(63) C(64) H(63) 119(1) 1_555 1_555 1_555 no C(65) C(64) H(63) 120(1) 1_555 1_555 1_555 no C(64) C(65) C(66) 120(1) 1_555 1_555 1_555 yes C(64) C(65) H(64) 119(1) 1_555 1_555 1_555 no C(66) C(65) H(64) 119(1) 1_555 1_555 1_555 no C(61) C(66) C(65) 121(1) 1_555 1_555 1_555 yes C(61) C(66) H(65) 119(1) 1_555 1_555 1_555 no C(65) C(66) H(65) 118(1) 1_555 1_555 1_555 no P(3) C(67) C(68) 123.3(9) 1_555 1_555 1_555 yes P(3) C(67) C(72) 117.6(9) 1_555 1_555 1_555 yes C(68) C(67) C(72) 118(1) 1_555 1_555 1_555 yes C(67) C(68) C(69) 120(1) 1_555 1_555 1_555 yes C(67) C(68) H(66) 119(1) 1_555 1_555 1_555 no C(69) C(68) H(66) 119(1) 1_555 1_555 1_555 no C(68) C(69) C(70) 121(1) 1_555 1_555 1_555 yes C(68) C(69) H(67) 118(1) 1_555 1_555 1_555 no C(70) C(69) H(67) 119(1) 1_555 1_555 1_555 no C(69) C(70) C(71) 118(1) 1_555 1_555 1_555 yes C(69) C(70) H(68) 120(1) 1_555 1_555 1_555 no C(71) C(70) H(68) 120(2) 1_555 1_555 1_555 no C(70) C(71) C(72) 123(1) 1_555 1_555 1_555 yes C(70) C(71) H(69) 118(1) 1_555 1_555 1_555 no C(72) C(71) H(69) 118(1) 1_555 1_555 1_555 no C(67) C(72) C(71) 117(1) 1_555 1_555 1_555 yes C(67) C(72) H(70) 121(1) 1_555 1_555 1_555 no C(71) C(72) H(70) 121(1) 1_555 1_555 1_555 no P(3) C(73) C(74) 121.8(8) 1_555 1_555 1_555 yes P(3) C(73) C(78) 119.2(8) 1_555 1_555 1_555 yes C(74) C(73) C(78) 118.9(9) 1_555 1_555 1_555 yes C(73) C(74) C(75) 119(1) 1_555 1_555 1_555 yes C(73) C(74) H(71) 120(1) 1_555 1_555 1_555 no C(75) C(74) H(71) 120(1) 1_555 1_555 1_555 no C(74) C(75) C(76) 121(1) 1_555 1_555 1_555 yes C(74) C(75) H(72) 118(1) 1_555 1_555 1_555 no C(76) C(75) H(72) 119(1) 1_555 1_555 1_555 no C(75) C(76) C(77) 118(1) 1_555 1_555 1_555 yes C(75) C(76) H(73) 120(1) 1_555 1_555 1_555 no C(77) C(76) H(73) 120(1) 1_555 1_555 1_555 no C(76) C(77) C(78) 121(1) 1_555 1_555 1_555 yes C(76) C(77) H(74) 119(1) 1_555 1_555 1_555 no C(78) C(77) H(74) 119(1) 1_555 1_555 1_555 no C(73) C(78) C(77) 119(1) 1_555 1_555 1_555 yes C(73) C(78) H(75) 120.4(10) 1_555 1_555 1_555 no C(77) C(78) H(75) 120(1) 1_555 1_555 1_555 no P(4) C(79) C(80) 122.1(8) 1_555 1_555 1_555 yes P(4) C(79) C(84) 119.4(9) 1_555 1_555 1_555 yes C(80) C(79) C(84) 118.5(10) 1_555 1_555 1_555 yes C(79) C(80) C(81) 119(1) 1_555 1_555 1_555 yes C(79) C(80) H(76) 120(1) 1_555 1_555 1_555 no C(81) C(80) H(76) 120(1) 1_555 1_555 1_555 no C(80) C(81) C(82) 120(1) 1_555 1_555 1_555 yes C(80) C(81) H(77) 119(1) 1_555 1_555 1_555 no C(82) C(81) H(77) 119(1) 1_555 1_555 1_555 no C(81) C(82) C(83) 119(1) 1_555 1_555 1_555 yes C(81) C(82) H(78) 120(1) 1_555 1_555 1_555 no C(83) C(82) H(78) 120(1) 1_555 1_555 1_555 no C(82) C(83) C(84) 120(1) 1_555 1_555 1_555 yes C(82) C(83) H(79) 119(1) 1_555 1_555 1_555 no C(84) C(83) H(79) 119(1) 1_555 1_555 1_555 no C(79) C(84) C(83) 120(1) 1_555 1_555 1_555 yes C(79) C(84) H(80) 119(1) 1_555 1_555 1_555 no C(83) C(84) H(80) 119(1) 1_555 1_555 1_555 no P(4) C(85) C(86) 120.4(9) 1_555 1_555 1_555 yes P(4) C(85) C(90) 123.2(9) 1_555 1_555 1_555 yes C(86) C(85) C(90) 116(1) 1_555 1_555 1_555 yes C(85) C(86) C(87) 120(1) 1_555 1_555 1_555 yes C(85) C(86) H(81) 119(1) 1_555 1_555 1_555 no C(87) C(86) H(81) 119(1) 1_555 1_555 1_555 no C(86) C(87) C(88) 121(1) 1_555 1_555 1_555 yes C(86) C(87) H(82) 119(1) 1_555 1_555 1_555 no C(88) C(87) H(82) 119(1) 1_555 1_555 1_555 no C(87) C(88) C(89) 116(1) 1_555 1_555 1_555 yes C(87) C(88) H(83) 121(1) 1_555 1_555 1_555 no C(89) C(88) H(83) 121(1) 1_555 1_555 1_555 no C(88) C(89) C(90) 123(1) 1_555 1_555 1_555 yes C(88) C(89) H(84) 118(1) 1_555 1_555 1_555 no C(90) C(89) H(84) 118(1) 1_555 1_555 1_555 no C(85) C(90) C(89) 120(1) 1_555 1_555 1_555 yes C(85) C(90) H(85) 119(1) 1_555 1_555 1_555 no C(89) C(90) H(85) 119(1) 1_555 1_555 1_555 no P(4) C(91) C(92) 127(1) 1_555 1_555 1_555 yes P(4) C(91) C(96) 120(1) 1_555 1_555 1_555 yes C(92) C(91) C(96) 112(1) 1_555 1_555 1_555 yes C(91) C(92) C(93) 122(1) 1_555 1_555 1_555 yes C(91) C(92) H(86) 117(1) 1_555 1_555 1_555 no C(93) C(92) H(86) 119(1) 1_555 1_555 1_555 no C(92) C(93) C(94) 121(1) 1_555 1_555 1_555 yes C(92) C(93) H(87) 119(2) 1_555 1_555 1_555 no C(94) C(93) H(87) 119(2) 1_555 1_555 1_555 no C(93) C(94) C(95) 118(1) 1_555 1_555 1_555 yes C(93) C(94) H(88) 121(2) 1_555 1_555 1_555 no C(95) C(94) H(88) 119(2) 1_555 1_555 1_555 no C(94) C(95) C(96) 120(1) 1_555 1_555 1_555 yes C(94) C(95) H(89) 120(1) 1_555 1_555 1_555 no C(96) C(95) H(89) 119(1) 1_555 1_555 1_555 no C(91) C(96) C(95) 123(1) 1_555 1_555 1_555 yes C(91) C(96) H(90) 118(1) 1_555 1_555 1_555 no C(95) C(96) H(90) 118(1) 1_555 1_555 1_555 no O(1) C(101) C(102) 120(1) 1_555 1_555 1_555 yes O(1) C(101) C(103) 120(1) 1_555 1_555 1_555 yes C(102) C(101) C(103) 118(1) 1_555 1_555 1_555 yes C(101) C(102) H(101) 109(1) 1_555 1_555 1_555 no C(101) C(102) H(102) 109(1) 1_555 1_555 1_555 no C(101) C(102) H(103) 109(1) 1_555 1_555 1_555 no H(101) C(102) H(102) 109(1) 1_555 1_555 1_555 no H(101) C(102) H(103) 109(2) 1_555 1_555 1_555 no H(102) C(102) H(103) 109(1) 1_555 1_555 1_555 no C(101) C(103) H(104) 109(1) 1_555 1_555 1_555 no C(101) C(103) H(105) 109(1) 1_555 1_555 1_555 no C(101) C(103) H(106) 108(1) 1_555 1_555 1_555 no H(104) C(103) H(105) 110(1) 1_555 1_555 1_555 no H(104) C(103) H(106) 109(1) 1_555 1_555 1_555 no H(105) C(103) H(106) 109(1) 1_555 1_555 1_555 no O(2) C(104) C(105) 110(4) 1_555 1_555 1_555 yes O(2) C(104) C(106) 114(4) 1_555 1_555 1_555 yes C(105) C(104) C(106) 128(5) 1_555 1_555 1_555 yes C(104) C(105) H(107) 112(5) 1_555 1_555 1_555 no C(104) C(105) H(108) 106(4) 1_555 1_555 1_555 no C(104) C(105) H(109) 108(5) 1_555 1_555 1_555 no H(107) C(105) H(108) 107(5) 1_555 1_555 1_555 no H(107) C(105) H(109) 115(5) 1_555 1_555 1_555 no H(108) C(105) H(109) 105(5) 1_555 1_555 1_555 no C(104) C(106) H(110) 109(4) 1_555 1_555 1_555 no C(104) C(106) H(111) 111(4) 1_555 1_555 1_555 no C(104) C(106) H(112) 112(4) 1_555 1_555 1_555 no H(110) C(106) H(111) 105(4) 1_555 1_555 1_555 no H(110) C(106) H(112) 105(4) 1_555 1_555 1_555 no H(111) C(106) H(112) 111(4) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ #===END data__[Cp2W(mu-S)2Ir(PPh3)2][PF6]_(10) _database_code_CSD 170946 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C46.50 H41 Cl F6 Ir P3 S2 W ' _chemical_formula_moiety 'C46.50 H41 Cl F6 Ir P3 S2 W ' _chemical_formula_weight 1282.39 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z' 'x+1/2,-y+1/2,z' #------------------------------------------------------------------------------ _cell_length_a 15.155(4) _cell_length_b 19.601(4) _cell_length_c 17.635(4) _cell_angle_alpha 90 _cell_angle_beta 112.51(2) _cell_angle_gamma 90 _cell_volume 4839.2(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17.5 _cell_measurement_theta_max 19.6 _cell_measurement_temperature 298.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'darkbrwn' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.760 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 5.428 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.143 _exptl_absorpt_correction_T_max 0.338 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 10994 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_theta_max 25.02 _diffrn_measured_fraction_theta_max 0.9975 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.9975 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -26.46 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8778 _reflns_number_gt 7311 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1700 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 7311 _refine_ls_number_parameters 601 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)' _refine_ls_shift/su_max 0.5880 _refine_diff_density_max 4.52 _refine_diff_density_min -1.32 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'F' 'F' 0.026 0.016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'P' 'P' 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Cl' 'Cl' 0.174 0.200 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'W' 'W' -1.018 7.231 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Ir' 'Ir' -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.35010(3) 0.60414(2) 0.27080(3) 0.0400(1) Uani 1.00 1 d . . . W1 W 0.39667(4) 0.64787(3) 0.43726(3) 0.0631(2) Uani 1.00 1 d . . . Cl1 Cl 0.195(2) 0.662(2) 0.671(3) 0.29(2) Uani 0.33 1 d P . . Cl2 Cl 0.192(3) 0.550(3) 0.737(1) 0.36(2) Uani 0.33 1 d P . . Cl3 Cl 0.042(3) 0.567(2) 0.499(2) 0.30(2) Uani 0.33 1 d P . . S1 S 0.3312(2) 0.7111(1) 0.3139(2) 0.0541(9) Uani 1.00 1 d . . . S2 S 0.4147(3) 0.5392(2) 0.3859(2) 0.059(1) Uani 1.00 1 d . . . P1 P 0.2122(2) 0.6184(1) 0.1613(2) 0.0447(8) Uani 1.00 1 d . . . P2 P 0.4315(2) 0.5458(2) 0.2086(2) 0.0476(9) Uani 1.00 1 d . . . P3 P 0.1465(4) 0.3663(3) 0.3448(4) 0.104(2) Uani 1.00 1 d . . . F1 F 0.069(2) 0.422(2) 0.298(2) 0.147(9) Uiso 0.50 1 d P . . F2 F 0.238(2) 0.317(2) 0.379(2) 0.17(1) Uiso 0.50 1 d P . . F3 F 0.146(4) 0.339(3) 0.255(3) 0.28(2) Uiso 0.50 1 d P . . F4 F 0.146(4) 0.363(2) 0.444(3) 0.24(2) Uiso 0.50 1 d P . . F5 F 0.082(3) 0.301(2) 0.322(2) 0.20(1) Uiso 0.50 1 d P . . F6 F 0.230(2) 0.421(2) 0.379(2) 0.18(1) Uiso 0.50 1 d P . . F7 F 0.183(4) 0.287(3) 0.343(3) 0.26(2) Uiso 0.50 1 d P . . F8 F 0.109(2) 0.433(1) 0.372(2) 0.142(8) Uiso 0.50 1 d P . . F9 F 0.226(3) 0.349(2) 0.440(3) 0.21(1) Uiso 0.50 1 d P . . F10 F 0.073(5) 0.375(3) 0.261(4) 0.29(2) Uiso 0.50 1 d P . . F11 F 0.069(2) 0.333(1) 0.365(1) 0.107(6) Uiso 0.50 1 d P . . F12 F 0.212(2) 0.404(2) 0.309(2) 0.16(1) Uiso 0.50 1 d P . . C1 C 0.568(2) 0.632(1) 0.496(1) 0.110(8) Uani 1.00 1 d . . . C2 C 0.542(2) 0.655(1) 0.550(2) 0.16(1) Uani 1.00 1 d . . . C3 C 0.502(2) 0.718(2) 0.537(1) 0.17(1) Uani 1.00 1 d . . . C4 C 0.504(1) 0.7413(9) 0.467(2) 0.126(7) Uani 1.00 1 d . . . C5 C 0.543(1) 0.687(1) 0.435(1) 0.119(8) Uani 1.00 1 d . . . C6 C 0.266(2) 0.586(1) 0.448(3) 0.15(1) Uani 1.00 1 d . . . C7 C 0.335(2) 0.589(2) 0.516(2) 0.18(2) Uani 1.00 1 d . . . C8 C 0.343(4) 0.656(2) 0.546(3) 0.26(3) Uani 1.00 1 d . . . C9 C 0.289(2) 0.693(1) 0.488(2) 0.13(1) Uani 1.00 1 d . . . C10 C 0.234(1) 0.654(2) 0.418(1) 0.13(1) Uani 1.00 1 d . . . C11 C 0.1164(8) 0.6295(6) 0.1989(7) 0.045(3) Uani 1.00 1 d . . . C12 C 0.0820(9) 0.6932(7) 0.2042(8) 0.064(4) Uani 1.00 1 d . . . C13 C 0.014(1) 0.705(1) 0.235(1) 0.099(7) Uani 1.00 1 d . . . C14 C -0.023(1) 0.652(1) 0.263(1) 0.107(7) Uani 1.00 1 d . . . C15 C 0.008(1) 0.587(1) 0.259(1) 0.106(7) Uani 1.00 1 d . . . C16 C 0.079(1) 0.5767(9) 0.229(1) 0.085(6) Uani 1.00 1 d . . . C17 C 0.191(1) 0.6937(8) 0.0986(7) 0.065(4) Uani 1.00 1 d . . . C18 C 0.258(1) 0.7428(6) 0.1095(8) 0.075(5) Uani 1.00 1 d . . . C19 C 0.246(2) 0.8032(8) 0.062(1) 0.133(9) Uani 1.00 1 d . . . C20 C 0.158(3) 0.807(1) -0.005(1) 0.16(1) Uani 1.00 1 d . . . C21 C 0.089(2) 0.758(1) -0.018(1) 0.141(9) Uani 1.00 1 d . . . C22 C 0.101(1) 0.702(1) 0.030(1) 0.115(7) Uani 1.00 1 d . . . C23 C 0.1732(8) 0.5499(6) 0.0911(8) 0.053(4) Uani 1.00 1 d . . . C24 C 0.1621(9) 0.4850(7) 0.1154(8) 0.065(4) Uani 1.00 1 d . . . C25 C 0.127(1) 0.4312(9) 0.061(1) 0.098(6) Uani 1.00 1 d . . . C26 C 0.106(1) 0.433(1) -0.016(1) 0.100(7) Uani 1.00 1 d . . . C27 C 0.119(1) 0.498(1) -0.046(1) 0.14(1) Uani 1.00 1 d . . . C28 C 0.153(1) 0.5558(9) 0.0063(8) 0.078(5) Uani 1.00 1 d . . . C29 C 0.4439(9) 0.4537(6) 0.2219(7) 0.050(3) Uani 1.00 1 d . . . C30 C 0.521(1) 0.4169(8) 0.2198(9) 0.074(5) Uani 1.00 1 d . . . C31 C 0.532(1) 0.3482(9) 0.2248(9) 0.087(6) Uani 1.00 1 d . . . C32 C 0.455(1) 0.3116(7) 0.2292(9) 0.085(6) Uani 1.00 1 d . . . C33 C 0.378(1) 0.3444(8) 0.2357(8) 0.082(5) Uani 1.00 1 d . . . C34 C 0.374(1) 0.4161(7) 0.2324(7) 0.062(4) Uani 1.00 1 d . . . C35 C 0.3993(9) 0.5569(8) 0.1011(7) 0.062(4) Uani 1.00 1 d . . . C36 C 0.380(1) 0.505(1) 0.0418(8) 0.107(7) Uani 1.00 1 d . . . C37 C 0.357(2) 0.518(1) -0.042(1) 0.131(9) Uani 1.00 1 d . . . C38 C 0.349(2) 0.584(2) -0.064(1) 0.15(1) Uani 1.00 1 d . . . C39 C 0.364(2) 0.640(1) -0.013(1) 0.113(8) Uani 1.00 1 d . . . C40 C 0.389(1) 0.6253(9) 0.067(1) 0.090(6) Uani 1.00 1 d . . . C41 C 0.5563(9) 0.5728(6) 0.2495(7) 0.053(4) Uani 1.00 1 d . . . C42 C 0.611(1) 0.5600(9) 0.332(1) 0.089(6) Uani 1.00 1 d . . . C43 C 0.703(1) 0.580(1) 0.369(1) 0.107(6) Uani 1.00 1 d . . . C44 C 0.748(1) 0.6133(9) 0.331(1) 0.103(6) Uani 1.00 1 d . . . C45 C 0.702(1) 0.6259(9) 0.250(1) 0.092(6) Uani 1.00 1 d . . . C46 C 0.601(1) 0.6065(7) 0.207(1) 0.078(5) Uani 1.00 1 d . . . C47 C 0.176(5) 0.562(4) 0.657(5) 0.13(2) Uiso 0.33 1 d P . . C48 C 0.038(8) 0.492(8) 0.505(9) 0.12(4) Uiso 0.17 1 d P . . H1 H 0.598(2) 0.590(1) 0.495(1) 0.120(9) Uiso 1.00 1 c . . . H2 H 0.549(2) 0.630(1) 0.598(2) 0.15(1) Uiso 1.00 1 c . . . H3 H 0.477(2) 0.742(2) 0.571(1) 0.17(1) Uiso 1.00 1 c . . . H4 H 0.484(1) 0.7849(9) 0.443(2) 0.121(8) Uiso 1.00 1 c . . . H5 H 0.551(1) 0.687(1) 0.384(1) 0.134(8) Uiso 1.00 1 c . . . H6 H 0.237(2) 0.546(1) 0.419(3) 0.21(2) Uiso 1.00 1 c . . . H7 H 0.373(2) 0.551(2) 0.541(2) 0.23(2) Uiso 1.00 1 c . . . H8 H 0.384(4) 0.669(2) 0.600(3) 0.37(4) Uiso 1.00 1 c . . . H9 H 0.285(2) 0.741(1) 0.492(2) 0.16(1) Uiso 1.00 1 c . . . H10 H 0.189(1) 0.669(2) 0.367(1) 0.17(1) Uiso 1.00 1 c . . . H11 H 0.1084(9) 0.7312(7) 0.1868(8) 0.080(5) Uiso 1.00 1 c . . . H12 H -0.010(1) 0.749(1) 0.236(1) 0.128(9) Uiso 1.00 1 c . . . H13 H -0.072(1) 0.659(1) 0.283(1) 0.127(8) Uiso 1.00 1 c . . . H14 H -0.016(1) 0.550(1) 0.279(1) 0.139(9) Uiso 1.00 1 c . . . H15 H 0.101(1) 0.5315(9) 0.227(1) 0.107(7) Uiso 1.00 1 c . . . H16 H 0.318(1) 0.7350(6) 0.1529(8) 0.092(6) Uiso 1.00 1 c . . . H17 H 0.294(2) 0.8376(8) 0.073(1) 0.16(1) Uiso 1.00 1 c . . . H18 H 0.145(3) 0.843(1) -0.044(1) 0.19(2) Uiso 1.00 1 c . . . H19 H 0.028(2) 0.765(1) -0.060(1) 0.16(1) Uiso 1.00 1 c . . . H20 H 0.056(1) 0.666(1) 0.017(1) 0.133(9) Uiso 1.00 1 c . . . H21 H 0.1812(9) 0.4762(7) 0.1724(8) 0.074(5) Uiso 1.00 1 c . . . H22 H 0.116(1) 0.3895(9) 0.083(1) 0.112(8) Uiso 1.00 1 c . . . H23 H 0.087(1) 0.392(1) -0.049(1) 0.120(9) Uiso 1.00 1 c . . . H24 H 0.100(1) 0.504(1) -0.103(1) 0.17(1) Uiso 1.00 1 c . . . H25 H 0.165(1) 0.5987(9) -0.0130(8) 0.093(6) Uiso 1.00 1 c . . . H26 H 0.572(1) 0.4421(8) 0.2135(9) 0.092(6) Uiso 1.00 1 c . . . H27 H 0.588(1) 0.3256(9) 0.2266(9) 0.103(7) Uiso 1.00 1 c . . . H28 H 0.454(1) 0.2632(7) 0.2267(9) 0.100(7) Uiso 1.00 1 c . . . H29 H 0.328(1) 0.3190(8) 0.2431(8) 0.095(6) Uiso 1.00 1 c . . . H30 H 0.321(1) 0.4389(7) 0.2370(7) 0.071(5) Uiso 1.00 1 c . . . H31 H 0.382(1) 0.459(1) 0.0584(8) 0.127(8) Uiso 1.00 1 c . . . H32 H 0.348(2) 0.484(1) -0.082(1) 0.16(1) Uiso 1.00 1 c . . . H33 H 0.332(2) 0.594(2) -0.121(1) 0.19(2) Uiso 1.00 1 c . . . H34 H 0.356(2) 0.685(1) -0.033(1) 0.15(1) Uiso 1.00 1 c . . . H35 H 0.401(1) 0.6625(9) 0.104(1) 0.117(8) Uiso 1.00 1 c . . . H36 H 0.581(1) 0.5365(9) 0.363(1) 0.106(7) Uiso 1.00 1 c . . . H37 H 0.737(1) 0.567(1) 0.424(1) 0.117(7) Uiso 1.00 1 c . . . H38 H 0.812(1) 0.6284(9) 0.360(1) 0.113(7) Uiso 1.00 1 c . . . H39 H 0.734(1) 0.6485(9) 0.221(1) 0.110(7) Uiso 1.00 1 c . . . H40 H 0.568(1) 0.6172(7) 0.151(1) 0.089(6) Uiso 1.00 1 c . . . 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 Ir1 0.0414(3) 0.0398(3) 0.0366(3) 0.0000(2) 0.0125(2) -0.0004(2) W1 0.0807(4) 0.0551(4) 0.0403(3) 0.0108(3) 0.0085(3) -0.0041(2) Cl1 0.14(2) 0.28(3) 0.50(6) 0.06(2) 0.17(3) 0.23(4) Cl2 0.35(5) 0.56(8) 0.08(1) -0.14(5) 0.00(2) -0.01(3) Cl3 0.53(6) 0.16(3) 0.33(4) -0.03(3) 0.30(4) 0.01(3) S1 0.061(2) 0.042(2) 0.050(2) 0.002(1) 0.012(2) 0.001(1) S2 0.080(2) 0.053(2) 0.036(2) 0.012(2) 0.013(2) 0.004(1) P1 0.041(2) 0.047(2) 0.044(2) -0.001(1) 0.015(1) -0.002(1) P2 0.049(2) 0.054(2) 0.044(2) 0.001(1) 0.022(1) -0.004(1) P3 0.086(3) 0.092(4) 0.129(5) -0.017(3) 0.034(3) 0.032(3) C1 0.12(2) 0.13(2) 0.05(1) 0.01(1) -0.00(1) -0.04(1) C2 0.09(2) 0.11(2) 0.17(3) 0.02(1) -0.07(2) 0.02(2) C3 0.14(2) 0.21(3) 0.07(1) 0.01(2) -0.05(1) -0.06(2) C4 0.11(2) 0.05(1) 0.14(2) -0.02(1) -0.04(1) -0.03(1) C5 0.08(1) 0.11(2) 0.14(2) -0.05(1) 0.02(1) 0.00(2) C6 0.13(2) 0.12(2) 0.27(4) -0.01(2) 0.15(3) 0.01(2) C7 0.15(3) 0.27(4) 0.15(3) 0.10(3) 0.08(2) 0.12(3) C8 0.41(7) 0.30(5) 0.21(5) 0.08(5) 0.26(5) 0.01(4) C9 0.22(3) 0.09(2) 0.09(2) -0.01(2) 0.06(2) -0.02(1) C10 0.09(1) 0.25(3) 0.08(1) -0.01(2) 0.06(1) 0.01(2) C11 0.038(6) 0.055(7) 0.041(6) -0.002(6) 0.014(5) -0.001(5) C12 0.066(9) 0.058(8) 0.075(9) 0.018(7) 0.035(7) 0.017(7) C13 0.11(1) 0.12(2) 0.09(1) 0.03(1) 0.07(1) 0.02(1) C14 0.09(1) 0.17(2) 0.06(1) 0.02(1) 0.02(1) -0.04(1) C15 0.11(1) 0.15(2) 0.09(1) -0.07(1) 0.07(1) -0.04(1) C16 0.08(1) 0.09(1) 0.10(1) -0.010(9) 0.05(1) -0.006(9) C17 0.069(9) 0.09(1) 0.039(7) 0.014(8) 0.021(7) 0.019(7) C18 0.13(1) 0.044(7) 0.055(8) -0.007(8) 0.040(9) 0.004(6) C19 0.26(3) 0.036(9) 0.10(1) -0.01(1) 0.07(2) 0.019(9) C20 0.34(4) 0.07(1) 0.06(1) 0.04(2) 0.07(2) 0.02(1) C21 0.15(2) 0.18(2) 0.06(1) 0.08(2) 0.01(1) 0.05(2) C22 0.08(1) 0.19(2) 0.07(1) 0.04(1) 0.012(9) 0.06(1) C23 0.048(7) 0.039(7) 0.074(9) 0.007(5) 0.026(7) -0.008(6) C24 0.069(9) 0.062(9) 0.054(8) 0.007(7) 0.014(7) -0.001(7) C25 0.07(1) 0.07(1) 0.14(2) -0.018(8) 0.03(1) -0.06(1) C26 0.06(1) 0.13(2) 0.11(1) -0.04(1) 0.03(1) -0.08(1) C27 0.08(1) 0.21(3) 0.13(2) -0.05(2) 0.04(1) -0.11(2) C28 0.08(1) 0.11(1) 0.046(8) -0.028(9) 0.022(7) -0.030(8) C29 0.049(7) 0.061(8) 0.035(6) 0.007(6) 0.012(5) -0.007(5) C30 0.08(1) 0.071(9) 0.07(1) -0.002(8) 0.039(9) -0.025(8) C31 0.11(1) 0.09(1) 0.057(9) 0.04(1) 0.03(1) -0.003(8) C32 0.14(2) 0.038(8) 0.07(1) 0.01(1) 0.04(1) -0.012(7) C33 0.13(1) 0.07(1) 0.039(8) -0.01(1) 0.024(9) -0.010(7) C34 0.08(1) 0.055(8) 0.044(7) -0.022(7) 0.014(7) -0.007(6) C35 0.054(8) 0.09(1) 0.042(7) -0.006(7) 0.021(6) -0.002(7) C36 0.13(1) 0.16(2) 0.031(7) 0.03(1) 0.027(9) -0.022(9) C37 0.15(2) 0.20(2) 0.06(1) 0.04(2) 0.05(1) -0.03(1) C38 0.15(2) 0.27(3) 0.06(1) 0.08(2) 0.07(1) 0.06(2) C39 0.14(2) 0.10(1) 0.13(2) 0.01(1) 0.08(2) 0.03(1) C40 0.07(1) 0.12(1) 0.11(1) 0.018(9) 0.06(1) 0.05(1) C41 0.055(7) 0.064(8) 0.045(7) 0.001(6) 0.025(6) 0.003(6) C42 0.059(9) 0.12(1) 0.08(1) -0.000(9) 0.027(8) 0.04(1) C43 0.06(1) 0.17(2) 0.06(1) -0.05(1) -0.007(9) 0.01(1) C44 0.06(1) 0.12(1) 0.11(1) -0.04(1) 0.00(1) 0.00(1) C45 0.08(1) 0.14(1) 0.054(9) -0.03(1) 0.025(9) 0.02(1) C46 0.063(9) 0.063(9) 0.10(1) -0.015(8) 0.017(9) 0.005(8) #------------------------------------------------------------------------------ _computing_data_collection 'WinAFC' _computing_cell_refinement 'WinAFC' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SHELXS97' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure Ver. 2.00' _computing_molecular_graphics ? #------------------------------------------------------------------------------ # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ir1 . W1 . 2.8746(9) yes Ir1 . S1 . 2.285(3) yes Ir1 . S2 . 2.275(3) yes Ir1 . P1 . 2.255(3) yes Ir1 . P2 . 2.251(3) yes W1 . S1 . 2.366(3) yes W1 . S2 . 2.372(3) yes W1 . C1 . 2.41(2) yes W1 . C2 . 2.334(18) yes W1 . C3 . 2.32(2) yes W1 . C4 . 2.373(17) yes W1 . C5 . 2.367(17) yes W1 . C6 . 2.400(19) yes W1 . C7 . 2.26(3) yes W1 . C8 . 2.37(2) yes W1 . C9 . 2.31(2) yes W1 . C10 . 2.364(19) yes Cl1 . C47 . 1.99(8) yes Cl2 . C47 . 1.36(8) yes Cl3 . C48 . 1.46(15) yes P1 . C11 . 1.826(11) yes P1 . C17 . 1.797(13) yes P1 . C23 . 1.768(12) yes P2 . C29 . 1.821(13) yes P2 . C35 . 1.780(12) yes P2 . C41 . 1.825(13) yes P3 . F1 . 1.59(3) yes P3 . F2 . 1.60(3) yes P3 . F3 . 1.67(6) yes P3 . F4 . 1.74(5) yes P3 . F5 . 1.56(4) yes P3 . F6 . 1.59(3) yes P3 . F7 . 1.65(5) yes P3 . F8 . 1.57(3) yes P3 . F9 . 1.69(4) yes P3 . F10 . 1.48(6) yes P3 . F11 . 1.50(2) yes P3 . F12 . 1.56(3) yes C1 . C2 . 1.25(3) yes C1 . C5 . 1.47(3) yes C1 . H1 . 0.94998(14) no C2 . C3 . 1.35(3) yes C2 . H2 . 0.94994(17) no C3 . C4 . 1.33(3) yes C3 . H3 . 0.94996(15) no C4 . C5 . 1.43(3) yes C4 . H4 . 0.94989(15) no C5 . H5 . 0.9499(2) no C6 . C7 . 1.25(4) yes C6 . C10 . 1.46(3) yes C6 . H6 . 0.94996(14) no C7 . C8 . 1.39(5) yes C7 . H7 . 0.95000(15) no C8 . C9 . 1.28(5) yes C8 . H8 . 0.9500(2) no C9 . C10 . 1.41(3) yes C9 . H9 . 0.95008(17) no C10 . H10 . 0.9500(2) no C11 . C12 . 1.369(16) yes C11 . C16 . 1.380(18) yes C12 . C13 . 1.363(19) yes C12 . H11 . 0.95000(13) no C13 . C14 . 1.36(3) yes C13 . H12 . 0.94998(15) no C14 . C15 . 1.36(3) yes C14 . H13 . 0.9501(2) no C15 . C16 . 1.38(2) yes C15 . H14 . 0.94998(13) no C16 . H15 . 0.95009(15) no C17 . C18 . 1.367(18) yes C17 . C22 . 1.437(19) yes C18 . C19 . 1.424(18) yes C18 . H16 . 0.9500(3) no C19 . C20 . 1.40(3) yes C19 . H17 . 0.95004(16) no C20 . C21 . 1.38(3) yes C20 . H18 . 0.95003(14) no C21 . C22 . 1.35(3) yes C21 . H19 . 0.9500(3) no C22 . H20 . 0.94998(16) no C23 . C24 . 1.372(17) yes C23 . C28 . 1.412(17) yes C24 . C25 . 1.390(18) yes C24 . H21 . 0.9501(2) no C25 . C26 . 1.27(2) yes C25 . H22 . 0.95003(13) no C26 . C27 . 1.42(3) yes C26 . H23 . 0.95000(14) no C27 . C28 . 1.43(2) yes C27 . H24 . 0.9500(2) no C28 . H25 . 0.95007(14) no C29 . C30 . 1.392(17) yes C29 . C34 . 1.361(16) yes C30 . C31 . 1.35(2) yes C30 . H26 . 0.94997(18) no C31 . C32 . 1.40(2) yes C31 . H27 . 0.9501(2) no C32 . C33 . 1.37(2) yes C32 . H28 . 0.95004(17) no C33 . C34 . 1.408(18) yes C33 . H29 . 0.94996(18) no C34 . H30 . 0.9501(2) no C35 . C36 . 1.41(2) yes C35 . C40 . 1.46(2) yes C36 . C37 . 1.40(2) yes C36 . H31 . 0.95008(16) no C37 . C38 . 1.34(3) yes C37 . H32 . 0.95001(14) no C38 . C39 . 1.37(3) yes C38 . H33 . 0.9499(2) no C39 . C40 . 1.34(2) yes C39 . H34 . 0.94994(15) no C40 . H35 . 0.94996(14) no C41 . C42 . 1.388(18) yes C41 . C46 . 1.357(17) yes C42 . C43 . 1.361(19) yes C42 . H36 . 0.95005(15) no C43 . C44 . 1.30(2) yes C43 . H37 . 0.9499(2) no C44 . C45 . 1.36(2) yes C44 . H38 . 0.9501(3) no C45 . C46 . 1.47(2) yes C45 . H39 . 0.94998(16) no C46 . H40 . 0.9500(2) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag W1 . Ir1 . S1 . 53.11(8) yes W1 . Ir1 . S2 . 53.32(8) yes S1 . Ir1 . S2 . 106.43(11) yes W1 . Ir1 . P1 . 128.47(8) yes S1 . Ir1 . P1 . 88.74(11) yes S2 . Ir1 . P1 . 140.75(12) yes W1 . Ir1 . P2 . 133.09(9) yes S1 . Ir1 . P2 . 142.16(12) yes S2 . Ir1 . P2 . 91.24(12) yes P1 . Ir1 . P2 . 98.43(11) yes Ir1 . W1 . S1 . 50.56(7) yes Ir1 . W1 . S2 . 50.29(7) yes S1 . W1 . S2 . 100.85(11) yes Ir1 . W1 . C1 . 101.6(4) yes S1 . W1 . C1 . 117.7(6) yes S2 . W1 . C1 . 77.6(5) yes Ir1 . W1 . C2 . 132.1(9) yes S1 . W1 . C2 . 132.6(7) yes S2 . W1 . C2 . 99.9(7) yes C1 . W1 . C2 . 30.4(8) yes Ir1 . W1 . C3 . 141.1(8) yes S1 . W1 . C3 . 108.1(9) yes S2 . W1 . C3 . 132.4(8) yes C1 . W1 . C3 . 55.6(8) yes C2 . W1 . C3 . 33.7(7) yes Ir1 . W1 . C4 . 109.4(7) yes S1 . W1 . C4 . 78.9(6) yes S2 . W1 . C4 . 127.4(6) yes C1 . W1 . C4 . 58.2(7) yes C2 . W1 . C4 . 54.8(8) yes Ir1 . W1 . C5 . 86.9(6) yes S1 . W1 . C5 . 83.1(6) yes S2 . W1 . C5 . 92.3(6) yes C1 . W1 . C5 . 35.8(7) yes C2 . W1 . C5 . 53.8(10) yes Ir1 . W1 . C6 . 92.6(9) yes S1 . W1 . C6 . 105.8(10) yes S2 . W1 . C6 . 78.2(6) yes C1 . W1 . C6 . 133.3(11) yes C2 . W1 . C6 . 120.0(13) yes Ir1 . W1 . C7 . 118.5(13) yes S1 . W1 . C7 . 134.6(8) yes S2 . W1 . C7 . 85.1(12) yes C1 . W1 . C7 . 107.6(10) yes C2 . W1 . C7 . 89.2(13) yes Ir1 . W1 . C8 . 145.4(13) yes S1 . W1 . C8 . 124.1(13) yes S2 . W1 . C8 . 119.6(12) yes C1 . W1 . C8 . 108.0(14) yes C2 . W1 . C8 . 79.0(16) yes Ir1 . W1 . C9 . 124.9(7) yes S1 . W1 . C9 . 92.6(7) yes S2 . W1 . C9 . 133.7(6) yes C1 . W1 . C9 . 133.3(8) yes C2 . W1 . C9 . 102.9(11) yes Ir1 . W1 . C10 . 92.1(5) yes S1 . W1 . C10 . 78.1(6) yes S2 . W1 . C10 . 105.1(8) yes C1 . W1 . C10 . 163.5(7) yes C2 . W1 . C10 . 135.2(10) yes C3 . W1 . C4 . 32.9(8) yes C3 . W1 . C5 . 55.8(9) yes C4 . W1 . C5 . 35.1(7) yes C3 . W1 . C6 . 126.2(12) yes C4 . W1 . C6 . 153.3(9) yes C5 . W1 . C6 . 168.0(10) yes C3 . W1 . C7 . 99.5(15) yes C4 . W1 . C7 . 132.0(14) yes C5 . W1 . C7 . 142.0(10) yes C6 . W1 . C7 . 30.9(10) yes C3 . W1 . C8 . 72.5(14) yes C4 . W1 . C8 . 101.2(14) yes C5 . W1 . C8 . 127.6(14) yes C6 . W1 . C8 . 54.0(15) yes C7 . W1 . C8 . 35.0(13) yes C3 . W1 . C9 . 82.5(10) yes C4 . W1 . C9 . 98.6(8) yes C5 . W1 . C9 . 133.5(8) yes C6 . W1 . C9 . 55.4(9) yes C7 . W1 . C9 . 55.7(11) yes C3 . W1 . C10 . 117.2(10) yes C4 . W1 . C10 . 125.6(10) yes C5 . W1 . C10 . 156.4(10) yes C6 . W1 . C10 . 35.6(8) yes C7 . W1 . C10 . 57.2(8) yes C8 . W1 . C9 . 31.6(11) yes C8 . W1 . C10 . 56.3(14) yes C9 . W1 . C10 . 35.0(7) yes Ir1 . S1 . W1 . 76.33(9) yes Ir1 . S2 . W1 . 76.4(1) yes Ir1 . P1 . C11 . 108.0(4) yes Ir1 . P1 . C17 . 121.3(5) yes C11 . P1 . C17 . 98.3(6) yes Ir1 . P1 . C23 . 117.2(4) yes C11 . P1 . C23 . 104.2(5) yes C17 . P1 . C23 . 105.1(6) yes Ir1 . P2 . C29 . 119.3(4) yes Ir1 . P2 . C35 . 118.7(5) yes C29 . P2 . C35 . 103.3(6) yes Ir1 . P2 . C41 . 109.8(4) yes C29 . P2 . C41 . 101.3(6) yes C35 . P2 . C41 . 101.8(6) yes F1 . P3 . F2 . 166.3(16) yes F1 . P3 . F3 . 89.9(23) yes F2 . P3 . F3 . 81.5(24) yes F1 . P3 . F4 . 104.9(19) yes F2 . P3 . F4 . 86.3(19) yes F3 . P3 . F4 . 159.1(25) yes F1 . P3 . F5 . 99.5(19) yes F2 . P3 . F5 . 88.2(18) yes F3 . P3 . F5 . 73.2(23) yes F4 . P3 . F5 . 89.6(19) yes F1 . P3 . F6 . 93.2(16) yes F2 . P3 . F6 . 79.4(18) yes F3 . P3 . F6 . 107.3(22) yes F4 . P3 . F6 . 86.9(21) yes F5 . P3 . F6 . 167.4(19) yes F6 . P3 . F7 . 114.8(24) yes F6 . P3 . F8 . 69.3(14) yes F7 . P3 . F8 . 162.2(20) yes F6 . P3 . F9 . 65.9(17) yes F7 . P3 . F9 . 73.7(21) yes F8 . P3 . F9 . 93.8(19) yes F6 . P3 . F10 . 119.2(28) yes F7 . P3 . F10 . 102.2(32) yes F8 . P3 . F10 . 89.5(27) yes F9 . P3 . F10 . 174.8(29) yes F6 . P3 . F11 . 141.6(17) yes F7 . P3 . F11 . 84.2(20) yes F8 . P3 . F11 . 83.4(13) yes F9 . P3 . F11 . 90.6(17) yes F10 . P3 . F11 . 85.8(25) yes F6 . P3 . F12 . 45.3(13) yes F7 . P3 . F12 . 99.2(22) yes F8 . P3 . F12 . 95.3(15) yes F9 . P3 . F12 . 99.8(19) yes F10 . P3 . F12 . 83.9(26) yes F11 . P3 . F12 . 169.6(15) yes W1 . C1 . C2 . 71.3(14) yes W1 . C1 . C5 . 70.4(11) yes C2 . C1 . C5 . 102.9(23) yes W1 . C1 . H1 . 124.0(5) no C2 . C1 . H1 . 128.9(17) no C5 . C1 . H1 . 128.2(13) no W1 . C2 . C1 . 78.3(16) yes W1 . C2 . C3 . 72.4(11) yes C1 . C2 . C3 . 116.7(31) yes W1 . C2 . H2 . 118.1(8) no C1 . C2 . H2 . 121.6(17) no C3 . C2 . H2 . 121.7(22) no W1 . C3 . C2 . 74.0(13) yes W1 . C3 . C4 . 75.9(10) yes C2 . C3 . C4 . 108.2(28) yes W1 . C3 . H3 . 115.8(7) no C2 . C3 . H3 . 126.8(22) no C4 . C3 . H3 . 125.0(18) no W1 . C4 . C3 . 71.2(13) yes W1 . C4 . C5 . 72.2(9) yes C3 . C4 . C5 . 105.3(22) yes W1 . C4 . H4 . 121.1(5) no C3 . C4 . H4 . 127.2(17) no C5 . C4 . H4 . 127.6(15) no W1 . C5 . C1 . 73.9(11) yes W1 . C5 . C4 . 72.7(11) yes C1 . C5 . C4 . 106.9(20) yes W1 . C5 . H5 . 117.8(6) no C1 . C5 . H5 . 126.3(13) no C4 . C5 . H5 . 126.8(15) no W1 . C6 . C7 . 68.5(18) yes W1 . C6 . C10 . 70.8(11) yes C7 . C6 . C10 . 109.7(32) yes W1 . C6 . H6 . 126.4(7) no C7 . C6 . H6 . 127.2(28) no C10 . C6 . H6 . 123.1(20) no W1 . C7 . C6 . 80.7(18) yes W1 . C7 . C8 . 76.6(20) yes C6 . C7 . C8 . 109.8(36) yes W1 . C7 . H7 . 112.0(8) no C6 . C7 . H7 . 122.9(28) no C8 . C7 . H7 . 127.3(30) no W1 . C8 . C7 . 68.4(16) yes W1 . C8 . C9 . 71.8(17) yes C7 . C8 . C9 . 106.4(41) yes W1 . C8 . H8 . 121.8(13) no C7 . C8 . H8 . 125.0(29) no C9 . C8 . H8 . 128.5(24) no W1 . C9 . C8 . 76.6(18) yes W1 . C9 . C10 . 74.6(12) yes C8 . C9 . C10 . 112.6(31) yes W1 . C9 . H9 . 118.7(6) no C8 . C9 . H9 . 122.5(24) no C10 . C9 . H9 . 124.9(18) no W1 . C10 . C6 . 73.6(11) yes W1 . C10 . C9 . 70.4(13) yes C6 . C10 . C9 . 99.9(21) yes W1 . C10 . H10 . 118.7(5) no C6 . C10 . H10 . 130.6(20) no C9 . C10 . H10 . 129.4(18) no P1 . C11 . C12 . 120.6(9) yes P1 . C11 . C16 . 123.5(11) yes C12 . C11 . C16 . 115.8(12) yes C11 . C12 . C13 . 123.0(14) yes C11 . C12 . H11 . 118.4(7) no C13 . C12 . H11 . 118.6(10) no C12 . C13 . C14 . 119.9(18) yes C12 . C13 . H12 . 120.5(10) no C14 . C13 . H12 . 119.6(11) no C13 . C14 . C15 . 119.7(18) yes C13 . C14 . H13 . 120.5(11) no C15 . C14 . H13 . 119.8(12) no C14 . C15 . C16 . 119.4(17) yes C14 . C15 . H14 . 119.9(12) no C16 . C15 . H14 . 120.6(12) no C11 . C16 . C15 . 122.2(16) yes C11 . C16 . H15 . 119.3(9) no C15 . C16 . H15 . 118.5(12) no P1 . C17 . C18 . 122.9(10) yes P1 . C17 . C22 . 119.9(13) yes C18 . C17 . C22 . 117.1(14) yes C17 . C18 . C19 . 125.7(17) yes C17 . C18 . H16 . 115.7(8) no C19 . C18 . H16 . 118.5(13) no C18 . C19 . C20 . 113.7(19) yes C18 . C19 . H17 . 123.2(13) no C20 . C19 . H17 . 123.1(12) no C19 . C20 . C21 . 121.5(18) yes C19 . C20 . H18 . 120.6(13) no C21 . C20 . H18 . 117.9(13) no C20 . C21 . C22 . 123.5(20) yes C20 . C21 . H19 . 118.7(14) no C22 . C21 . H19 . 117.6(14) no C17 . C22 . C21 . 118.2(20) yes C17 . C22 . H20 . 119.0(11) no C21 . C22 . H20 . 122.5(15) no P1 . C23 . C24 . 122.3(10) yes P1 . C23 . C28 . 123.8(10) yes C24 . C23 . C28 . 113.9(12) yes C23 . C24 . C25 . 123.2(15) yes C23 . C24 . H21 . 118.4(8) no C25 . C24 . H21 . 118.4(11) no C24 . C25 . C26 . 126.6(20) yes C24 . C25 . H22 . 116.5(11) no C26 . C25 . H22 . 116.9(12) no C25 . C26 . C27 . 113.5(17) yes C25 . C26 . H23 . 121.3(12) no C27 . C26 . H23 . 125.1(11) no C26 . C27 . C28 . 123.1(20) yes C26 . C27 . H24 . 118.5(11) no C28 . C27 . H24 . 118.2(14) no C23 . C28 . C27 . 119.5(17) yes C23 . C28 . H25 . 117.4(8) no C27 . C28 . H25 . 123.1(13) no P2 . C29 . C30 . 123.9(11) yes P2 . C29 . C34 . 120.5(10) yes C30 . C29 . C34 . 115.6(13) yes C29 . C30 . C31 . 126.2(15) yes C29 . C30 . H26 . 117.2(9) no C31 . C30 . H26 . 116.6(11) no C30 . C31 . C32 . 115.9(15) yes C30 . C31 . H27 . 123.0(11) no C32 . C31 . H27 . 121.1(9) no C31 . C32 . C33 . 121.2(14) yes C31 . C32 . H28 . 120.0(9) no C33 . C32 . H28 . 118.9(10) no C32 . C33 . C34 . 119.2(15) yes C32 . C33 . H29 . 120.5(10) no C34 . C33 . H29 . 120.3(10) no C29 . C34 . C33 . 121.5(14) yes C29 . C34 . H30 . 119.1(8) no C33 . C34 . H30 . 119.4(10) no P2 . C35 . C36 . 126.8(12) yes P2 . C35 . C40 . 119.9(12) yes C36 . C35 . C40 . 113.3(14) yes C35 . C36 . C37 . 123.2(20) yes C35 . C36 . H31 . 119.1(10) no C37 . C36 . H31 . 117.7(14) no C36 . C37 . C38 . 116.1(20) yes C36 . C37 . H32 . 124.1(14) no C38 . C37 . H32 . 119.8(14) no C37 . C38 . C39 . 126.9(19) yes C37 . C38 . H33 . 116.9(14) no C39 . C38 . H33 . 116.2(14) no C38 . C39 . C40 . 115.1(20) yes C38 . C39 . H34 . 122.5(14) no C40 . C39 . H34 . 122.3(13) no C35 . C40 . C39 . 125.3(19) yes C35 . C40 . H35 . 117.2(9) no C39 . C40 . H35 . 117.5(13) no P2 . C41 . C42 . 118.2(9) yes P2 . C41 . C46 . 125.7(10) yes C42 . C41 . C46 . 116.1(13) yes C41 . C42 . C43 . 122.8(14) yes C41 . C42 . H36 . 118.1(8) no C43 . C42 . H36 . 119.1(10) no C42 . C43 . C44 . 123.1(16) yes C42 . C43 . H37 . 118.3(10) no C44 . C43 . H37 . 118.6(11) no C43 . C44 . C45 . 118.0(15) yes C43 . C44 . H38 . 120.6(11) no C45 . C44 . H38 . 121.5(10) no C44 . C45 . C46 . 120.9(15) yes C44 . C45 . H39 . 118.9(10) no C46 . C45 . H39 . 120.2(9) no C41 . C46 . C45 . 119.0(15) yes C41 . C46 . H40 . 121.0(9) no C45 . C46 . H40 . 120.0(9) no Cl1 . C47 . Cl2 . 94.4(48) yes #============================================================================== # End of CIF #==============================================================================