Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data_RAS606rax_Yokohama_Nat'l_U _journal_coden_Cambridge 182 loop_ _publ_author_name 'Hirabayashi, Ryo' 'Ito, Takashi' 'Minato, Makoto' 'Sumiura, Ken-ichiro' 'Yamaguchi, Yoshitaka' 'Zhou, Da-Yang' # SUBMISSION DETAILS _publ_contact_author_name 'Dr Takashi Ito' _publ_contact_author_address ; Department of Materials Chemistry Yokohama National University Graduate School of Engineering 79-5 Tokiwadai Hodogaya-ku Yokohama 240-8501 JAPAN ; _publ_contact_author_email t-ito@ynu.ac.jp _publ_contact_author_fax '+81-45-339-3971' _publ_contact_author_phone '+81-45-339-3932' _publ_requested_journal 'Chemical Communications' _publ_section_title ; Reactions of quadruply chelated silyl- and gernyl-molybdenum hydrido complexes with carboxylic acids and carbon dioxide: A first example of carbon dioxide fixation utilizing the trans effect of a silyl ligand ; _database_code_CSD 172503 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C64 H66 Mo O4 P4 Si ' _chemical_formula_moiety '?' _chemical_formula_weight 1147.14 _chemical_melting_point ? #---------------------------------------------------------------------------- # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 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 _cell_length_a 23.858(1) _cell_length_b 12.1098(3) _cell_length_c 19.5279(7) _cell_angle_alpha 90 _cell_angle_beta 90.027(1) _cell_angle_gamma 90 _cell_volume 5641.9(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 298.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.350 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.415 _exptl_absorpt_correction_type none #---------------------------------------------------------------------------- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-II Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.10 _diffrn_reflns_number 9378 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max ? _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 0 #---------------------------------------------------------------------------- # REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 9378 _reflns_number_gt 5376 _reflns_threshold_expression >5.0sigma(I) _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_gt 0.0799 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 5376 _refine_ls_number_parameters 673 _refine_ls_goodness_of_fit_ref 1.416 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00235|Fo|^2^]' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 1.32 _refine_diff_density_min -0.50 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; 'O' 'O' 0.011 0.006 ;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) ; 'Si' 'Si' 0.082 0.070 ;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) ; #---------------------------------------------------------------------------- # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo(1) Mo 0.73202(2) 0.10959(4) 0.67925(3) 0.0283(1) Uani 1.00 d . . . P(1) P 0.70171(8) 0.2500(1) 0.59417(9) 0.0329(4) Uani 1.00 d . . . P(2) P 0.71225(8) -0.0139(1) 0.57907(9) 0.0372(5) Uani 1.00 d . . . P(3) P 0.74533(8) -0.0412(1) 0.76484(9) 0.0355(5) Uani 1.00 d . . . P(4) P 0.73730(8) 0.2201(1) 0.78513(9) 0.0350(5) Uani 1.00 d . . . Si(1) Si 0.81763(9) 0.2290(2) 0.6662(1) 0.0406(5) Uani 1.00 d . . . O(1) O 0.6473(2) 0.1052(4) 0.7202(3) 0.042(1) Uani 1.00 d . . . O(2) O 0.5952(3) 0.0787(5) 0.6298(3) 0.064(2) Uani 1.00 d . . . O(3) O 0.5029(4) 0.0911(7) 0.5504(5) 0.127(4) Uani 1.00 d . . . O(4) O 1.0120(8) 0.031(2) 0.862(1) 0.29(1) Uani 1.00 d . . . C(1) C 0.7084(3) 0.1850(5) 0.5100(3) 0.040(2) Uani 1.00 d . . . C(2) C 0.6817(3) 0.0697(5) 0.5103(3) 0.044(2) Uani 1.00 d . . . C(3) C 0.7758(3) 0.0256(5) 0.8404(4) 0.045(2) Uani 1.00 d . . . C(4) C 0.7399(3) 0.1242(5) 0.8596(3) 0.041(2) Uani 1.00 d . . . C(5) C 0.6326(3) 0.3143(5) 0.5916(4) 0.044(2) Uani 1.00 d . . . C(6) C 0.6108(4) 0.3518(7) 0.6523(4) 0.056(2) Uani 1.00 d . . . C(7) C 0.5585(4) 0.4000(8) 0.6545(6) 0.078(3) Uani 1.00 d . . . C(8) C 0.5271(4) 0.4116(7) 0.5976(7) 0.076(3) Uani 1.00 d . . . C(9) C 0.5479(4) 0.3739(8) 0.5367(7) 0.088(4) Uani 1.00 d . . . C(10) C 0.6002(4) 0.3255(8) 0.5340(5) 0.067(3) Uani 1.00 d . . . C(11) C 0.7710(3) -0.0771(5) 0.5339(4) 0.044(2) Uani 1.00 d . . . C(12) C 0.7657(4) -0.1297(7) 0.4729(5) 0.068(3) Uani 1.00 d . . . C(13) C 0.8112(6) -0.1829(7) 0.4395(5) 0.077(3) Uani 1.00 d . . . C(14) C 0.8607(5) -0.1800(7) 0.4718(7) 0.085(4) Uani 1.00 d . . . C(15) C 0.8676(4) -0.1339(8) 0.5328(6) 0.079(3) Uani 1.00 d . . . C(16) C 0.8235(4) -0.0809(7) 0.5657(4) 0.061(3) Uani 1.00 d . . . C(17) C 0.6668(3) -0.1353(5) 0.5813(4) 0.042(2) Uani 1.00 d . . . C(18) C 0.6112(4) -0.1352(6) 0.5603(5) 0.060(3) Uani 1.00 d . . . C(19) C 0.5782(4) -0.2270(8) 0.5695(7) 0.090(4) Uani 1.00 d . . . C(20) C 0.6005(6) -0.3211(8) 0.5971(6) 0.091(4) Uani 1.00 d . . . C(21) C 0.6547(6) -0.3263(7) 0.6152(5) 0.080(4) Uani 1.00 d . . . C(22) C 0.6900(4) -0.2332(6) 0.6089(5) 0.059(3) Uani 1.00 d . . . C(23) C 0.6846(3) -0.1124(5) 0.8020(4) 0.041(2) Uani 1.00 d . . . C(24) C 0.6400(4) -0.1398(6) 0.7619(4) 0.054(2) Uani 1.00 d . . . C(25) C 0.5943(4) -0.1971(7) 0.7874(6) 0.066(3) Uani 1.00 d . . . C(26) C 0.5925(5) -0.2222(7) 0.8547(7) 0.075(3) Uani 1.00 d . . . C(27) C 0.6358(6) -0.1983(8) 0.8951(6) 0.085(4) Uani 1.00 d . . . C(28) C 0.6821(5) -0.1418(7) 0.8699(5) 0.071(3) Uani 1.00 d . . . C(29) C 0.7935(3) -0.1547(5) 0.7502(4) 0.042(2) Uani 1.00 d . . . C(30) C 0.8499(4) -0.1326(7) 0.7412(7) 0.087(4) Uani 1.00 d . . . C(31) C 0.8882(5) -0.2156(10) 0.7284(8) 0.112(5) Uani 1.00 d . . . C(32) C 0.8708(5) -0.3250(8) 0.7293(6) 0.083(4) Uani 1.00 d . . . C(33) C 0.8183(5) -0.3443(6) 0.7414(6) 0.089(4) Uani 1.00 d . . . C(34) C 0.7790(5) -0.2632(7) 0.7519(5) 0.074(3) Uani 1.00 d . . . C(35) C 0.6843(3) 0.3195(6) 0.8114(4) 0.042(2) Uani 1.00 d . . . C(36) C 0.6922(4) 0.4322(6) 0.7989(5) 0.061(3) Uani 1.00 d . . . C(37) C 0.6523(5) 0.5076(7) 0.8134(6) 0.079(3) Uani 1.00 d . . . C(38) C 0.6037(5) 0.4756(8) 0.8423(6) 0.087(4) Uani 1.00 d . . . C(39) C 0.5940(4) 0.365(1) 0.8560(5) 0.082(3) Uani 1.00 d . . . C(40) C 0.6350(4) 0.2888(7) 0.8398(4) 0.057(2) Uani 1.00 d . . . C(41) C 0.7500(3) 0.3666(5) 0.5825(4) 0.036(2) Uani 1.00 d . . . C(42) C 0.7353(3) 0.4603(5) 0.5472(4) 0.049(2) Uani 1.00 d . . . C(43) C 0.7750(4) 0.5429(6) 0.5377(4) 0.059(3) Uani 1.00 d . . . C(44) C 0.8271(4) 0.5307(6) 0.5621(5) 0.067(3) Uani 1.00 d . . . C(45) C 0.8408(4) 0.4387(6) 0.5990(4) 0.054(2) Uani 1.00 d . . . C(46) C 0.8021(3) 0.3544(5) 0.6100(4) 0.043(2) Uani 1.00 d . . . C(47) C 0.8411(3) 0.2939(5) 0.7492(3) 0.040(2) Uani 1.00 d . . . C(48) C 0.8916(4) 0.3476(7) 0.7629(5) 0.066(3) Uani 1.00 d . . . C(49) C 0.9022(5) 0.4000(8) 0.8228(6) 0.082(4) Uani 1.00 d . . . C(50) C 0.8610(5) 0.4025(7) 0.8736(5) 0.071(3) Uani 1.00 d . . . C(51) C 0.8114(4) 0.3535(6) 0.8624(4) 0.058(2) Uani 1.00 d . . . C(52) C 0.8013(3) 0.2963(5) 0.8002(4) 0.041(2) Uani 1.00 d . . . C(53) C 0.8856(3) 0.1751(6) 0.6323(4) 0.051(2) Uani 1.00 d . . . C(54) C 0.8996(4) 0.1784(8) 0.5636(5) 0.072(3) Uani 1.00 d . . . C(55) C 0.9504(5) 0.140(1) 0.5392(7) 0.103(5) Uani 1.00 d . . . C(56) C 0.9863(5) 0.092(1) 0.5820(10) 0.112(5) Uani 1.00 d . . . C(57) C 0.9754(5) 0.088(1) 0.6534(9) 0.128(6) Uani 1.00 d . . . C(58) C 0.9241(4) 0.1255(9) 0.6732(6) 0.083(3) Uani 1.00 d . . . C(59) C 0.6016(3) 0.0932(5) 0.6912(5) 0.048(2) Uani 1.00 d . . . C(60) C 0.5492(4) 0.0948(7) 0.7355(6) 0.072(3) Uani 1.00 d . . . C(61) C 0.981(1) -0.058(2) 0.878(2) 0.24(2) Uani 1.00 d . . . C(62) C 0.9341(9) -0.020(3) 0.906(1) 0.21(1) Uani 1.00 d . . . C(63) C 0.935(1) 0.099(2) 0.907(2) 0.21(1) Uani 1.00 d . . . C(64) C 0.9872(10) 0.122(2) 0.881(2) 0.23(1) Uani 1.00 d . . . H(1Mo) H 0.794(3) 0.081(4) 0.705(3) 0.0279 Uiso 1.00 calc . . . H(1a) H 0.6901 0.2296 0.4768 0.0393 Uiso 1.00 calc . . . H(1b) H 0.7470 0.1787 0.4987 0.0393 Uiso 1.00 calc . . . H(2Mo) H 0.775(3) 0.114(4) 0.610(3) 0.0279 Uiso 1.00 calc . . . H(2a) H 0.6884 0.0348 0.4675 0.0443 Uiso 1.00 calc . . . H(2b) H 0.6425 0.0764 0.5174 0.0443 Uiso 1.00 calc . . . H(3a) H 0.7768 -0.0253 0.8774 0.0443 Uiso 1.00 calc . . . H(3b) H 0.8128 0.0495 0.8303 0.0443 Uiso 1.00 calc . . . H(4a) H 0.7558 0.1609 0.8979 0.0405 Uiso 1.00 calc . . . H(4b) H 0.7031 0.1002 0.8706 0.0405 Uiso 1.00 calc . . . H(6) H 0.6320 0.3445 0.6932 0.0557 Uiso 1.00 calc . . . H(7) H 0.5442 0.4254 0.6971 0.0773 Uiso 1.00 calc . . . H(8) H 0.4913 0.4454 0.5998 0.0760 Uiso 1.00 calc . . . H(9) H 0.5263 0.3811 0.4961 0.0874 Uiso 1.00 calc . . . H(10) H 0.6140 0.2991 0.4914 0.0671 Uiso 1.00 calc . . . H(12) H 0.7299 -0.1311 0.4515 0.0684 Uiso 1.00 calc . . . H(13) H 0.8067 -0.2187 0.3965 0.0773 Uiso 1.00 calc . . . H(14) H 0.8922 -0.2124 0.4500 0.0849 Uiso 1.00 calc . . . H(15) H 0.9033 -0.1370 0.5542 0.0785 Uiso 1.00 calc . . . H(16) H 0.8290 -0.0477 0.6093 0.0621 Uiso 1.00 calc . . . H(18) H 0.5959 -0.0711 0.5394 0.0608 Uiso 1.00 calc . . . H(19) H 0.5398 -0.2252 0.5568 0.0899 Uiso 1.00 calc . . . H(20) H 0.5772 -0.3839 0.6037 0.0899 Uiso 1.00 calc . . . H(21) H 0.6697 -0.3935 0.6325 0.0798 Uiso 1.00 calc . . . H(22) H 0.7281 -0.2362 0.6228 0.0595 Uiso 1.00 calc . . . H(24) H 0.6402 -0.1191 0.7149 0.0532 Uiso 1.00 calc . . . H(25) H 0.5646 -0.2184 0.7579 0.0659 Uiso 1.00 calc . . . H(26) H 0.5603 -0.2570 0.8734 0.0747 Uiso 1.00 calc . . . H(27) H 0.6350 -0.2202 0.9417 0.0861 Uiso 1.00 calc . . . H(28) H 0.7122 -0.1235 0.8997 0.0709 Uiso 1.00 calc . . . H(30) H 0.8626 -0.0583 0.7441 0.0874 Uiso 1.00 calc . . . H(31) H 0.9262 -0.1978 0.7189 0.1127 Uiso 1.00 calc . . . H(32) H 0.8964 -0.3837 0.7213 0.0836 Uiso 1.00 calc . . . H(33) H 0.8064 -0.4190 0.7433 0.0887 Uiso 1.00 calc . . . H(34) H 0.7411 -0.2831 0.7605 0.0747 Uiso 1.00 calc . . . H(36) H 0.7266 0.4564 0.7797 0.0608 Uiso 1.00 calc . . . H(37) H 0.6585 0.5834 0.8031 0.0785 Uiso 1.00 calc . . . H(38) H 0.5761 0.5291 0.8533 0.0874 Uiso 1.00 calc . . . H(39) H 0.5597 0.3420 0.8762 0.0823 Uiso 1.00 calc . . . H(40) H 0.6284 0.2128 0.8487 0.0570 Uiso 1.00 calc . . . H(42) H 0.6984 0.4687 0.5295 0.0481 Uiso 1.00 calc . . . H(43) H 0.7651 0.6083 0.5137 0.0583 Uiso 1.00 calc . . . H(44) H 0.8546 0.5860 0.5539 0.0671 Uiso 1.00 calc . . . H(45) H 0.8774 0.4321 0.6175 0.0545 Uiso 1.00 calc . . . H(48) H 0.9197 0.3477 0.7285 0.0659 Uiso 1.00 calc . . . H(49) H 0.9374 0.4346 0.8303 0.0823 Uiso 1.00 calc . . . H(50) H 0.8680 0.4388 0.9158 0.0709 Uiso 1.00 calc . . . H(51) H 0.7829 0.3571 0.8963 0.0583 Uiso 1.00 calc . . . H(54) H 0.8733 0.2080 0.5320 0.0722 Uiso 1.00 calc . . . H(55) H 0.9595 0.1470 0.4920 0.1039 Uiso 1.00 calc . . . H(56) H 1.0200 0.0614 0.5647 0.1115 Uiso 1.00 calc . . . H(57) H 1.0020 0.0601 0.6851 0.1279 Uiso 1.00 calc . . . H(58) H 0.9145 0.1160 0.7200 0.0836 Uiso 1.00 calc . . . H(60a) H 0.5596 0.1060 0.7819 0.0722 Uiso 1.00 calc . . . H(60b) H 0.5253 0.1530 0.7210 0.0722 Uiso 1.00 calc . . . H(60c) H 0.5302 0.0263 0.7312 0.0722 Uiso 1.00 calc . . . H(61a) H 0.9727 -0.0976 0.8368 0.2419 Uiso 1.00 calc . . . H(61b) H 1.0010 -0.1045 0.9082 0.2419 Uiso 1.00 calc . . . H(62a) H 0.9027 -0.0453 0.8813 0.2064 Uiso 1.00 calc . . . H(62b) H 0.9320 -0.0466 0.9523 0.2064 Uiso 1.00 calc . . . H(63a) H 0.9065 0.1281 0.8783 0.2064 Uiso 1.00 calc . . . H(63b) H 0.9308 0.1270 0.9520 0.2064 Uiso 1.00 calc . . . H(64a) H 1.0089 0.1573 0.9158 0.2254 Uiso 1.00 calc . . . H(64b) H 0.9835 0.1698 0.8430 0.2254 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mo(1) 0.0278(3) 0.0331(3) 0.0240(3) 0.0007(3) 0.0027(2) 0.0018(2) P(1) 0.037(1) 0.0332(7) 0.0285(9) -0.0009(7) 0.0008(8) 0.0034(7) P(2) 0.045(1) 0.0372(8) 0.0294(9) 0.0002(8) 0.0063(9) -0.0019(7) P(3) 0.042(1) 0.0349(7) 0.0298(9) 0.0055(8) 0.0027(8) 0.0007(7) P(4) 0.042(1) 0.0357(7) 0.0271(9) -0.0009(8) 0.0016(8) 0.0018(7) Si(1) 0.034(1) 0.0454(9) 0.043(1) 0.0031(9) 0.0035(9) 0.0016(9) O(1) 0.023(3) 0.052(2) 0.052(3) -0.005(2) 0.006(2) 0.009(2) O(2) 0.054(4) 0.075(3) 0.065(4) -0.004(3) -0.006(3) -0.017(3) O(3) 0.106(7) 0.140(7) 0.134(8) 0.031(6) -0.038(6) -0.025(6) O(4) 0.17(2) 0.28(2) 0.43(3) 0.06(2) 0.13(2) 0.04(3) C(1) 0.052(5) 0.046(3) 0.020(3) -0.004(3) 0.002(3) 0.010(3) C(2) 0.056(5) 0.045(3) 0.032(4) -0.006(4) -0.010(4) -0.006(3) C(3) 0.057(5) 0.045(3) 0.032(4) 0.001(3) -0.005(3) 0.012(3) C(4) 0.052(5) 0.041(3) 0.030(4) 0.001(3) 0.002(3) 0.003(3) C(5) 0.043(5) 0.037(3) 0.053(5) -0.006(3) 0.004(4) 0.015(3) C(6) 0.054(5) 0.070(5) 0.044(5) 0.016(4) 0.000(4) 0.014(4) C(7) 0.052(6) 0.085(6) 0.097(8) 0.026(5) 0.021(6) 0.025(6) C(8) 0.031(5) 0.062(5) 0.14(1) 0.003(4) 0.013(6) 0.009(6) C(9) 0.055(6) 0.078(6) 0.13(1) 0.002(6) -0.054(7) 0.013(7) C(10) 0.069(6) 0.080(5) 0.053(5) 0.009(5) -0.031(5) -0.006(5) C(11) 0.056(5) 0.040(3) 0.035(4) 0.001(3) 0.005(4) -0.006(3) C(12) 0.094(8) 0.057(4) 0.052(5) -0.009(5) 0.023(5) -0.015(4) C(13) 0.116(9) 0.064(5) 0.053(6) -0.011(6) 0.042(6) -0.014(5) C(14) 0.089(9) 0.055(5) 0.110(9) -0.001(6) 0.046(7) -0.025(6) C(15) 0.057(6) 0.078(6) 0.101(8) 0.028(5) 0.008(6) -0.020(6) C(16) 0.069(6) 0.060(4) 0.055(5) 0.003(5) 0.014(5) -0.009(4) C(17) 0.060(5) 0.033(3) 0.034(4) -0.001(3) 0.014(4) -0.010(3) C(18) 0.061(6) 0.049(4) 0.071(6) -0.014(4) 0.007(5) -0.012(4) C(19) 0.059(7) 0.074(6) 0.14(1) -0.018(5) 0.008(7) -0.040(7) C(20) 0.107(10) 0.063(6) 0.102(9) -0.036(7) 0.030(8) -0.019(6) C(21) 0.12(1) 0.045(4) 0.073(7) -0.009(6) 0.035(7) -0.004(4) C(22) 0.066(6) 0.047(4) 0.066(6) 0.003(4) 0.016(5) -0.001(4) C(23) 0.048(4) 0.035(3) 0.040(4) 0.000(3) 0.002(3) 0.010(3) C(24) 0.050(5) 0.047(4) 0.063(5) -0.001(4) 0.011(4) 0.004(4) C(25) 0.042(5) 0.057(4) 0.097(8) -0.009(4) 0.014(5) 0.007(5) C(26) 0.064(7) 0.052(4) 0.108(9) 0.011(5) 0.038(6) 0.007(5) C(27) 0.114(10) 0.068(6) 0.074(7) 0.010(6) 0.042(7) 0.040(5) C(28) 0.089(7) 0.067(5) 0.056(6) 0.012(5) 0.005(5) 0.026(4) C(29) 0.044(5) 0.046(3) 0.037(4) 0.015(3) 0.008(3) 0.010(3) C(30) 0.054(6) 0.047(4) 0.16(1) 0.016(4) 0.033(7) -0.022(5) C(31) 0.076(8) 0.090(7) 0.17(1) 0.027(7) 0.045(9) 0.009(8) C(32) 0.085(8) 0.071(6) 0.095(8) 0.045(6) 0.020(6) 0.001(5) C(33) 0.095(9) 0.035(4) 0.14(1) 0.021(5) 0.044(8) 0.002(5) C(34) 0.090(8) 0.048(4) 0.085(7) 0.002(5) 0.018(6) -0.006(4) C(35) 0.039(4) 0.051(4) 0.035(4) 0.004(4) 0.003(3) 0.000(3) C(36) 0.064(6) 0.039(3) 0.081(6) 0.012(4) 0.007(5) 0.003(4) C(37) 0.075(7) 0.048(4) 0.115(9) 0.022(5) 0.001(7) -0.005(5) C(38) 0.085(8) 0.072(6) 0.103(9) 0.040(6) 0.003(7) -0.023(6) C(39) 0.047(6) 0.129(9) 0.070(7) 0.015(6) 0.018(5) -0.014(6) C(40) 0.050(5) 0.071(5) 0.050(5) 0.014(4) 0.004(4) 0.008(4) C(41) 0.042(4) 0.032(3) 0.034(4) -0.005(3) 0.005(3) -0.002(3) C(42) 0.061(5) 0.035(3) 0.050(4) -0.005(4) 0.002(4) 0.002(3) C(43) 0.090(8) 0.038(3) 0.048(5) -0.011(4) 0.014(5) 0.014(3) C(44) 0.053(6) 0.053(4) 0.094(7) -0.022(4) 0.016(5) 0.012(5) C(45) 0.052(5) 0.044(3) 0.066(5) 0.000(4) -0.006(4) 0.012(4) C(46) 0.037(4) 0.038(3) 0.053(5) -0.002(3) 0.008(4) -0.001(3) C(47) 0.048(5) 0.045(3) 0.026(3) -0.002(3) -0.002(3) 0.002(3) C(48) 0.054(6) 0.074(5) 0.072(6) -0.014(5) 0.013(5) -0.004(5) C(49) 0.068(7) 0.088(6) 0.090(8) -0.028(6) -0.025(6) -0.019(6) C(50) 0.092(8) 0.064(5) 0.056(6) -0.020(5) -0.010(5) -0.018(4) C(51) 0.067(6) 0.058(4) 0.050(5) -0.014(4) -0.002(4) -0.010(4) C(52) 0.047(5) 0.038(3) 0.037(4) -0.005(3) -0.010(4) 0.006(3) C(53) 0.043(5) 0.057(4) 0.053(5) 0.001(4) 0.010(4) 0.012(4) C(54) 0.060(6) 0.090(6) 0.066(6) 0.007(5) 0.028(5) -0.010(5) C(55) 0.069(8) 0.105(8) 0.14(1) -0.005(7) 0.054(8) 0.007(8) C(56) 0.039(6) 0.127(10) 0.17(1) 0.037(7) 0.021(8) -0.01(1) C(57) 0.062(8) 0.16(1) 0.16(1) 0.072(8) 0.002(9) 0.00(1) C(58) 0.055(6) 0.093(7) 0.102(8) 0.018(6) 0.015(6) 0.009(6) C(59) 0.043(5) 0.040(3) 0.061(5) -0.003(3) 0.007(4) -0.008(4) C(60) 0.037(5) 0.081(5) 0.097(8) -0.008(5) 0.003(5) 0.021(5) C(61) 0.16(3) 0.16(2) 0.41(5) -0.01(2) 0.05(3) -0.05(3) C(62) 0.09(1) 0.29(3) 0.24(3) 0.00(2) 0.06(2) -0.06(2) C(63) 0.16(2) 0.14(2) 0.32(4) 0.03(2) 0.00(2) -0.02(2) C(64) 0.09(1) 0.16(2) 0.43(5) 0.03(1) 0.02(2) 0.05(2) #---------------------------------------------------------------------------- _computing_data_collection 'PROCESS' _computing_cell_refinement 'PROCESS' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #---------------------------------------------------------------------------- _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 Mo(1) P(1) 2.485(2) . . yes Mo(1) P(2) 2.507(2) . . yes Mo(1) P(3) 2.496(2) . . yes Mo(1) P(4) 2.466(2) . . yes Mo(1) Si(1) 2.515(2) . . yes Mo(1) O(1) 2.174(5) . . yes P(1) C(1) 1.829(6) . . yes P(1) C(5) 1.824(8) . . yes P(1) C(41) 1.836(7) . . yes P(2) C(2) 1.832(7) . . yes P(2) C(11) 1.824(8) . . yes P(2) C(17) 1.827(7) . . yes P(3) C(3) 1.834(7) . . yes P(3) C(23) 1.836(8) . . yes P(3) C(29) 1.815(7) . . yes P(4) C(4) 1.862(7) . . yes P(4) C(35) 1.820(7) . . yes P(4) C(52) 1.807(7) . . yes Si(1) C(46) 1.911(7) . . yes Si(1) C(47) 1.887(7) . . yes Si(1) C(53) 1.869(8) . . yes O(1) C(59) 1.239(10) . . yes O(2) C(59) 1.22(1) . . yes O(4) C(61) 1.34(4) . . yes O(4) C(64) 1.30(4) . . yes C(1) C(2) 1.535(9) . . yes C(3) C(4) 1.517(10) . . yes C(5) C(6) 1.37(1) . . yes C(5) C(10) 1.37(1) . . yes C(6) C(7) 1.38(1) . . yes C(7) C(8) 1.35(2) . . yes C(8) C(9) 1.37(2) . . yes C(9) C(10) 1.38(1) . . yes C(11) C(12) 1.36(1) . . yes C(11) C(16) 1.40(1) . . yes C(12) C(13) 1.42(2) . . yes C(13) C(14) 1.34(2) . . yes C(14) C(15) 1.32(2) . . yes C(15) C(16) 1.39(1) . . yes C(17) C(18) 1.39(1) . . yes C(17) C(22) 1.41(1) . . yes C(18) C(19) 1.38(1) . . yes C(19) C(20) 1.37(2) . . yes C(20) C(21) 1.34(2) . . yes C(21) C(22) 1.41(1) . . yes C(23) C(24) 1.36(1) . . yes C(23) C(28) 1.37(1) . . yes C(24) C(25) 1.38(1) . . yes C(25) C(26) 1.35(2) . . yes C(26) C(27) 1.33(2) . . yes C(27) C(28) 1.39(2) . . yes C(29) C(30) 1.38(1) . . yes C(29) C(34) 1.36(1) . . yes C(30) C(31) 1.38(2) . . yes C(31) C(32) 1.39(2) . . yes C(32) C(33) 1.30(2) . . yes C(33) C(34) 1.37(1) . . yes C(35) C(36) 1.400(10) . . yes C(35) C(40) 1.35(1) . . yes C(36) C(37) 1.35(1) . . yes C(37) C(38) 1.35(2) . . yes C(38) C(39) 1.39(2) . . yes C(39) C(40) 1.38(1) . . yes C(41) C(42) 1.374(9) . . yes C(41) C(46) 1.36(1) . . yes C(42) C(43) 1.39(1) . . yes C(43) C(44) 1.34(1) . . yes C(44) C(45) 1.37(1) . . yes C(45) C(46) 1.39(1) . . yes C(47) C(48) 1.39(1) . . yes C(47) C(52) 1.38(1) . . yes C(48) C(49) 1.36(1) . . yes C(49) C(50) 1.40(2) . . yes C(50) C(51) 1.34(1) . . yes C(51) C(52) 1.42(1) . . yes C(53) C(54) 1.38(1) . . yes C(53) C(58) 1.36(1) . . yes C(54) C(55) 1.38(2) . . yes C(55) C(56) 1.33(2) . . yes C(56) C(57) 1.42(3) . . yes C(57) C(58) 1.36(2) . . yes C(59) C(60) 1.52(1) . . yes C(61) C(62) 1.33(4) . . yes C(62) C(63) 1.44(4) . . yes C(63) C(64) 1.37(4) . . 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 P(1) Mo(1) P(2) 80.31(6) . . . yes P(1) Mo(1) P(3) 170.21(7) . . . yes P(1) Mo(1) P(4) 101.77(6) . . . yes P(1) Mo(1) Si(1) 77.00(6) . . . yes P(1) Mo(1) O(1) 89.6(1) . . . yes P(2) Mo(1) P(3) 96.32(6) . . . yes P(2) Mo(1) P(4) 170.92(7) . . . yes P(2) Mo(1) Si(1) 114.60(7) . . . yes P(2) Mo(1) O(1) 95.6(1) . . . yes P(3) Mo(1) P(4) 80.16(6) . . . yes P(3) Mo(1) Si(1) 112.66(7) . . . yes P(3) Mo(1) O(1) 81.6(1) . . . yes P(4) Mo(1) Si(1) 74.45(6) . . . yes P(4) Mo(1) O(1) 75.6(1) . . . yes Si(1) Mo(1) O(1) 143.7(1) . . . yes Mo(1) P(1) C(1) 106.3(2) . . . yes Mo(1) P(1) C(5) 125.0(2) . . . yes Mo(1) P(1) C(41) 115.3(2) . . . yes C(1) P(1) C(5) 103.8(3) . . . yes C(1) P(1) C(41) 99.4(3) . . . yes C(5) P(1) C(41) 103.6(3) . . . yes Mo(1) P(2) C(2) 108.5(2) . . . yes Mo(1) P(2) C(11) 118.9(3) . . . yes Mo(1) P(2) C(17) 125.0(2) . . . yes C(2) P(2) C(11) 100.5(3) . . . yes C(2) P(2) C(17) 103.1(3) . . . yes C(11) P(2) C(17) 97.4(3) . . . yes Mo(1) P(3) C(3) 105.5(2) . . . yes Mo(1) P(3) C(23) 120.5(2) . . . yes Mo(1) P(3) C(29) 121.9(2) . . . yes C(3) P(3) C(23) 101.6(3) . . . yes C(3) P(3) C(29) 102.1(3) . . . yes C(23) P(3) C(29) 102.0(3) . . . yes Mo(1) P(4) C(4) 108.5(2) . . . yes Mo(1) P(4) C(35) 124.0(2) . . . yes Mo(1) P(4) C(52) 117.1(2) . . . yes C(4) P(4) C(35) 102.4(3) . . . yes C(4) P(4) C(52) 99.5(3) . . . yes C(35) P(4) C(52) 101.7(3) . . . yes Mo(1) Si(1) C(46) 111.0(2) . . . yes Mo(1) Si(1) C(47) 113.2(2) . . . yes Mo(1) Si(1) C(53) 122.7(3) . . . yes C(46) Si(1) C(47) 102.7(3) . . . yes C(46) Si(1) C(53) 104.0(3) . . . yes C(47) Si(1) C(53) 101.1(3) . . . yes Mo(1) O(1) C(59) 130.8(5) . . . yes C(61) O(4) C(64) 111(2) . . . yes P(1) C(1) C(2) 110.6(5) . . . yes P(2) C(2) C(1) 109.9(5) . . . yes P(3) C(3) C(4) 108.7(5) . . . yes P(4) C(4) C(3) 108.5(5) . . . yes P(1) C(5) C(6) 117.4(6) . . . yes P(1) C(5) C(10) 125.0(6) . . . yes C(6) C(5) C(10) 117.6(7) . . . yes C(5) C(6) C(7) 120.7(8) . . . yes C(6) C(7) C(8) 121(1) . . . yes C(7) C(8) C(9) 118.8(9) . . . yes C(8) C(9) C(10) 120(1) . . . yes C(5) C(10) C(9) 121.3(9) . . . yes P(2) C(11) C(12) 123.4(7) . . . yes P(2) C(11) C(16) 119.2(6) . . . yes C(12) C(11) C(16) 117.2(8) . . . yes C(11) C(12) C(13) 123.0(9) . . . yes C(12) C(13) C(14) 116.5(9) . . . yes C(13) C(14) C(15) 122(1) . . . yes C(14) C(15) C(16) 121.1(10) . . . yes C(11) C(16) C(15) 119.2(8) . . . yes P(2) C(17) C(18) 124.0(5) . . . yes P(2) C(17) C(22) 116.9(6) . . . yes C(18) C(17) C(22) 119.1(7) . . . yes C(17) C(18) C(19) 120.5(8) . . . yes C(18) C(19) C(20) 120(1) . . . yes C(19) C(20) C(21) 121(1) . . . yes C(20) C(21) C(22) 120.9(9) . . . yes C(17) C(22) C(21) 118.1(9) . . . yes P(3) C(23) C(24) 120.2(6) . . . yes P(3) C(23) C(28) 122.5(7) . . . yes C(24) C(23) C(28) 117.3(8) . . . yes C(23) C(24) C(25) 122.0(8) . . . yes C(24) C(25) C(26) 119.3(9) . . . yes C(25) C(26) C(27) 120(1) . . . yes C(26) C(27) C(28) 120(1) . . . yes C(23) C(28) C(27) 120.3(9) . . . yes P(3) C(29) C(30) 119.3(5) . . . yes P(3) C(29) C(34) 124.4(7) . . . yes C(30) C(29) C(34) 116.1(8) . . . yes C(29) C(30) C(31) 121.7(8) . . . yes C(30) C(31) C(32) 119(1) . . . yes C(31) C(32) C(33) 117.6(10) . . . yes C(32) C(33) C(34) 124.0(8) . . . yes C(29) C(34) C(33) 120.8(9) . . . yes P(4) C(35) C(36) 120.2(6) . . . yes P(4) C(35) C(40) 122.6(6) . . . yes C(36) C(35) C(40) 117.2(7) . . . yes C(35) C(36) C(37) 121.9(8) . . . yes C(36) C(37) C(38) 120.0(8) . . . yes C(37) C(38) C(39) 120.3(10) . . . yes C(38) C(39) C(40) 118.7(9) . . . yes C(35) C(40) C(39) 121.8(8) . . . yes P(1) C(41) C(42) 122.5(6) . . . yes P(1) C(41) C(46) 116.2(5) . . . yes C(42) C(41) C(46) 121.3(6) . . . yes C(41) C(42) C(43) 119.2(7) . . . yes C(42) C(43) C(44) 120.4(7) . . . yes C(43) C(44) C(45) 119.9(8) . . . yes C(44) C(45) C(46) 121.4(8) . . . yes Si(1) C(46) C(41) 119.2(5) . . . yes Si(1) C(46) C(45) 123.0(6) . . . yes C(41) C(46) C(45) 117.7(6) . . . yes Si(1) C(47) C(48) 127.9(6) . . . yes Si(1) C(47) C(52) 115.1(5) . . . yes C(48) C(47) C(52) 116.7(7) . . . yes C(47) C(48) C(49) 123.0(9) . . . yes C(48) C(49) C(50) 119.4(10) . . . yes C(49) C(50) C(51) 119.8(9) . . . yes C(50) C(51) C(52) 120.4(8) . . . yes P(4) C(52) C(47) 117.1(5) . . . yes P(4) C(52) C(51) 122.2(6) . . . yes C(47) C(52) C(51) 120.7(7) . . . yes Si(1) C(53) C(54) 123.0(7) . . . yes Si(1) C(53) C(58) 122.2(7) . . . yes C(54) C(53) C(58) 114.8(8) . . . yes C(53) C(54) C(55) 122.5(10) . . . yes C(54) C(55) C(56) 119(1) . . . yes C(55) C(56) C(57) 121(1) . . . yes C(56) C(57) C(58) 115(1) . . . yes C(53) C(58) C(57) 126(1) . . . yes O(1) C(59) O(2) 125.1(8) . . . yes O(1) C(59) C(60) 117.5(8) . . . yes O(2) C(59) C(60) 117.4(8) . . . yes O(4) C(61) C(62) 106(2) . . . yes C(61) C(62) C(63) 109(2) . . . yes C(62) C(63) C(64) 102(2) . . . yes O(4) C(64) C(63) 109(2) . . . yes #---------------------------------------------------------------------------- loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mo(1) P(1) C(1) C(2) 47.8(5) . . . . yes Mo(1) P(1) C(5) C(6) 46.0(7) . . . . yes Mo(1) P(1) C(5) C(10) -132.2(6) . . . . yes Mo(1) P(1) C(41) C(42) -168.0(5) . . . . yes Mo(1) P(1) C(41) C(46) 13.1(6) . . . . yes Mo(1) P(2) C(2) C(1) 35.5(5) . . . . yes Mo(1) P(2) C(11) C(12) -168.6(6) . . . . yes Mo(1) P(2) C(11) C(16) 17.2(7) . . . . yes Mo(1) P(2) C(17) C(18) 97.4(7) . . . . yes Mo(1) P(2) C(17) C(22) -79.8(7) . . . . yes Mo(1) P(3) C(3) C(4) 51.5(5) . . . . yes Mo(1) P(3) C(23) C(24) 41.0(6) . . . . yes Mo(1) P(3) C(23) C(28) -140.1(6) . . . . yes Mo(1) P(3) C(29) C(30) 60.7(8) . . . . yes Mo(1) P(3) C(29) C(34) -124.1(7) . . . . yes Mo(1) P(4) C(4) C(3) 38.3(5) . . . . yes Mo(1) P(4) C(35) C(36) -98.7(7) . . . . yes Mo(1) P(4) C(35) C(40) 77.5(7) . . . . yes Mo(1) P(4) C(52) C(47) 4.5(6) . . . . yes Mo(1) P(4) C(52) C(51) -173.4(5) . . . . yes Mo(1) Si(1) C(46) C(41) -1.3(7) . . . . yes Mo(1) Si(1) C(46) C(45) 174.6(6) . . . . yes Mo(1) Si(1) C(47) C(48) 167.6(6) . . . . yes Mo(1) Si(1) C(47) C(52) -18.5(6) . . . . yes Mo(1) Si(1) C(53) C(54) 91.5(7) . . . . yes Mo(1) Si(1) C(53) C(58) -85.8(8) . . . . yes Mo(1) O(1) C(59) O(2) 1(1) . . . . yes Mo(1) O(1) C(59) C(60) -179.6(5) . . . . yes P(1) Mo(1) P(2) C(2) -5.7(3) . . . . yes P(1) Mo(1) P(2) C(11) 108.1(3) . . . . yes P(1) Mo(1) P(2) C(17) -127.4(3) . . . . yes P(1) Mo(1) P(3) C(3) -122.9(4) . . . . yes P(1) Mo(1) P(3) C(23) -8.9(5) . . . . yes P(1) Mo(1) P(3) C(29) 121.7(4) . . . . yes P(1) Mo(1) P(4) C(4) 164.3(3) . . . . yes P(1) Mo(1) P(4) C(35) 44.3(3) . . . . yes P(1) Mo(1) P(4) C(52) -84.2(3) . . . . yes P(1) Mo(1) Si(1) C(46) 6.4(2) . . . . yes P(1) Mo(1) Si(1) C(47) 121.2(2) . . . . yes P(1) Mo(1) Si(1) C(53) -117.2(3) . . . . yes P(1) Mo(1) O(1) C(59) 50.9(5) . . . . yes P(1) C(1) C(2) P(2) -54.9(6) . . . . yes P(1) C(5) C(6) C(7) -179.1(7) . . . . yes P(1) C(5) C(10) C(9) 179.0(7) . . . . yes P(1) C(41) C(42) C(43) -177.0(6) . . . . yes P(1) C(41) C(46) Si(1) -7.3(8) . . . . yes P(1) C(41) C(46) C(45) 176.7(6) . . . . yes P(2) Mo(1) P(1) C(1) -19.1(3) . . . . yes P(2) Mo(1) P(1) C(5) 101.4(3) . . . . yes P(2) Mo(1) P(1) C(41) -128.2(2) . . . . yes P(2) Mo(1) P(3) C(3) 167.9(3) . . . . yes P(2) Mo(1) P(3) C(23) -78.2(3) . . . . yes P(2) Mo(1) P(3) C(29) 52.5(3) . . . . yes P(2) Mo(1) P(4) C(4) 61.9(5) . . . . yes P(2) Mo(1) P(4) C(35) -58.1(5) . . . . yes P(2) Mo(1) P(4) C(52) 173.4(4) . . . . yes P(2) Mo(1) Si(1) C(46) 79.2(3) . . . . yes P(2) Mo(1) Si(1) C(47) -166.0(2) . . . . yes P(2) Mo(1) Si(1) C(53) -44.4(3) . . . . yes P(2) Mo(1) O(1) C(59) -29.4(6) . . . . yes P(2) C(11) C(12) C(13) -177.2(7) . . . . yes P(2) C(11) C(16) C(15) 176.8(7) . . . . yes P(2) C(17) C(18) C(19) -173.8(8) . . . . yes P(2) C(17) C(22) C(21) 176.0(7) . . . . yes P(3) Mo(1) P(1) C(1) -89.7(4) . . . . yes P(3) Mo(1) P(1) C(5) 30.9(5) . . . . yes P(3) Mo(1) P(1) C(41) 161.2(4) . . . . yes P(3) Mo(1) P(2) C(2) 165.0(3) . . . . yes P(3) Mo(1) P(2) C(11) -81.1(3) . . . . yes P(3) Mo(1) P(2) C(17) 43.3(3) . . . . yes P(3) Mo(1) P(4) C(4) -5.9(3) . . . . yes P(3) Mo(1) P(4) C(35) -125.9(3) . . . . yes P(3) Mo(1) P(4) C(52) 105.6(3) . . . . yes P(3) Mo(1) Si(1) C(46) -172.0(2) . . . . yes P(3) Mo(1) Si(1) C(47) -57.2(2) . . . . yes P(3) Mo(1) Si(1) C(53) 64.4(3) . . . . yes P(3) Mo(1) O(1) C(59) -124.9(6) . . . . yes P(3) C(3) C(4) P(4) -58.6(6) . . . . yes P(3) C(23) C(24) C(25) 177.6(6) . . . . yes P(3) C(23) C(28) C(27) -178.2(7) . . . . yes P(3) C(29) C(30) C(31) -178(1) . . . . yes P(3) C(29) C(34) C(33) -178.8(8) . . . . yes P(4) Mo(1) P(1) C(1) 169.9(3) . . . . yes P(4) Mo(1) P(1) C(5) -69.6(3) . . . . yes P(4) Mo(1) P(1) C(41) 60.8(2) . . . . yes P(4) Mo(1) P(2) C(2) 98.4(5) . . . . yes P(4) Mo(1) P(2) C(11) -147.8(4) . . . . yes P(4) Mo(1) P(2) C(17) -23.3(5) . . . . yes P(4) Mo(1) P(3) C(3) -20.6(3) . . . . yes P(4) Mo(1) P(3) C(23) 93.4(3) . . . . yes P(4) Mo(1) P(3) C(29) -136.0(3) . . . . yes P(4) Mo(1) Si(1) C(46) -100.0(3) . . . . yes P(4) Mo(1) Si(1) C(47) 14.9(2) . . . . yes P(4) Mo(1) Si(1) C(53) 136.4(3) . . . . yes P(4) Mo(1) O(1) C(59) 153.1(6) . . . . yes P(4) C(35) C(36) C(37) 175.6(8) . . . . yes P(4) C(35) C(40) C(39) -176.4(7) . . . . yes P(4) C(52) C(47) Si(1) 9.0(7) . . . . yes P(4) C(52) C(47) C(48) -176.5(6) . . . . yes P(4) C(52) C(51) C(50) 175.2(6) . . . . yes Si(1) Mo(1) P(1) C(1) 99.1(3) . . . . yes Si(1) Mo(1) P(1) C(5) -140.4(3) . . . . yes Si(1) Mo(1) P(1) C(41) -10.0(2) . . . . yes Si(1) Mo(1) P(2) C(2) -76.5(3) . . . . yes Si(1) Mo(1) P(2) C(11) 37.4(3) . . . . yes Si(1) Mo(1) P(2) C(17) 161.8(3) . . . . yes Si(1) Mo(1) P(3) C(3) 47.9(3) . . . . yes Si(1) Mo(1) P(3) C(23) 161.8(3) . . . . yes Si(1) Mo(1) P(3) C(29) -67.5(3) . . . . yes Si(1) Mo(1) P(4) C(4) -122.9(3) . . . . yes Si(1) Mo(1) P(4) C(35) 117.0(3) . . . . yes Si(1) Mo(1) P(4) C(52) -11.4(2) . . . . yes Si(1) Mo(1) O(1) C(59) 117.9(5) . . . . yes Si(1) C(46) C(41) C(42) 173.8(6) . . . . yes Si(1) C(46) C(45) C(44) -175.8(7) . . . . yes Si(1) C(47) C(48) C(49) 174.0(7) . . . . yes Si(1) C(47) C(52) C(51) -173.0(5) . . . . yes Si(1) C(53) C(54) C(55) 179.0(8) . . . . yes Si(1) C(53) C(58) C(57) -177(1) . . . . yes O(1) Mo(1) P(1) C(1) -114.9(3) . . . . yes O(1) Mo(1) P(1) C(5) 5.7(3) . . . . yes O(1) Mo(1) P(1) C(41) 136.0(3) . . . . yes O(1) Mo(1) P(2) C(2) 82.9(3) . . . . yes O(1) Mo(1) P(2) C(11) -163.3(3) . . . . yes O(1) Mo(1) P(2) C(17) -38.8(3) . . . . yes O(1) Mo(1) P(3) C(3) -97.4(3) . . . . yes O(1) Mo(1) P(3) C(23) 16.6(3) . . . . yes O(1) Mo(1) P(3) C(29) 147.2(3) . . . . yes O(1) Mo(1) P(4) C(4) 77.8(3) . . . . yes O(1) Mo(1) P(4) C(35) -42.2(3) . . . . yes O(1) Mo(1) P(4) C(52) -170.7(3) . . . . yes O(1) Mo(1) Si(1) C(46) -64.5(3) . . . . yes O(1) Mo(1) Si(1) C(47) 50.3(3) . . . . yes O(1) Mo(1) Si(1) C(53) 171.9(4) . . . . yes O(4) C(61) C(62) C(63) 0(3) . . . . yes O(4) C(64) C(63) C(62) 4(3) . . . . yes C(1) P(1) C(5) C(6) 167.7(6) . . . . yes C(1) P(1) C(5) C(10) -10.5(7) . . . . yes C(1) P(1) C(41) C(42) 78.8(6) . . . . yes C(1) P(1) C(41) C(46) -100.1(6) . . . . yes C(1) C(2) P(2) C(11) -89.9(5) . . . . yes C(1) C(2) P(2) C(17) 169.8(5) . . . . yes C(2) P(2) C(11) C(12) -50.5(7) . . . . yes C(2) P(2) C(11) C(16) 135.3(6) . . . . yes C(2) P(2) C(17) C(18) -26.6(8) . . . . yes C(2) P(2) C(17) C(22) 156.2(6) . . . . yes C(2) C(1) P(1) C(5) -85.6(5) . . . . yes C(2) C(1) P(1) C(41) 167.8(5) . . . . yes C(3) P(3) C(23) C(24) 157.0(6) . . . . yes C(3) P(3) C(23) C(28) -24.2(7) . . . . yes C(3) P(3) C(29) C(30) -56.4(8) . . . . yes C(3) P(3) C(29) C(34) 118.9(8) . . . . yes C(3) C(4) P(4) C(35) 171.0(5) . . . . yes C(3) C(4) P(4) C(52) -84.6(5) . . . . yes C(4) P(4) C(35) C(36) 138.5(7) . . . . yes C(4) P(4) C(35) C(40) -45.3(7) . . . . yes C(4) P(4) C(52) C(47) 121.1(5) . . . . yes C(4) P(4) C(52) C(51) -56.9(6) . . . . yes C(4) C(3) P(3) C(23) -75.0(5) . . . . yes C(4) C(3) P(3) C(29) 179.8(5) . . . . yes C(5) P(1) C(41) C(42) -28.0(7) . . . . yes C(5) P(1) C(41) C(46) 153.1(6) . . . . yes C(5) C(6) C(7) C(8) 0(1) . . . . yes C(5) C(10) C(9) C(8) 0(1) . . . . yes C(6) C(5) P(1) C(41) -88.8(6) . . . . yes C(6) C(5) C(10) C(9) 0(1) . . . . yes C(6) C(7) C(8) C(9) 0(1) . . . . yes C(7) C(6) C(5) C(10) 0(1) . . . . yes C(7) C(8) C(9) C(10) 0(1) . . . . yes C(10) C(5) P(1) C(41) 92.9(7) . . . . yes C(11) P(2) C(17) C(18) -129.3(7) . . . . yes C(11) P(2) C(17) C(22) 53.5(7) . . . . yes C(11) C(12) C(13) C(14) 0(1) . . . . yes C(11) C(16) C(15) C(14) 0(1) . . . . yes C(12) C(11) P(2) C(17) 54.3(7) . . . . yes C(12) C(11) C(16) C(15) 2(1) . . . . yes C(12) C(13) C(14) C(15) 2(1) . . . . yes C(13) C(12) C(11) C(16) -2(1) . . . . yes C(13) C(14) C(15) C(16) -2(1) . . . . yes C(16) C(11) P(2) C(17) -119.9(6) . . . . yes C(17) C(18) C(19) C(20) -2(1) . . . . yes C(17) C(22) C(21) C(20) -1(1) . . . . yes C(18) C(17) C(22) C(21) -1(1) . . . . yes C(18) C(19) C(20) C(21) 0(1) . . . . yes C(19) C(18) C(17) C(22) 3(1) . . . . yes C(19) C(20) C(21) C(22) 2(1) . . . . yes C(23) P(3) C(29) C(30) -161.2(8) . . . . yes C(23) P(3) C(29) C(34) 14.0(8) . . . . yes C(23) C(24) C(25) C(26) 3(1) . . . . yes C(23) C(28) C(27) C(26) -1(1) . . . . yes C(24) C(23) P(3) C(29) -97.8(6) . . . . yes C(24) C(23) C(28) C(27) 0(1) . . . . yes C(24) C(25) C(26) C(27) -4(1) . . . . yes C(25) C(24) C(23) C(28) -1(1) . . . . yes C(25) C(26) C(27) C(28) 3(1) . . . . yes C(28) C(23) P(3) C(29) 81.0(7) . . . . yes C(29) C(30) C(31) C(32) -4(2) . . . . yes C(29) C(34) C(33) C(32) 0(1) . . . . yes C(30) C(29) C(34) C(33) -3(1) . . . . yes C(30) C(31) C(32) C(33) 0(1) . . . . yes C(31) C(30) C(29) C(34) 5(1) . . . . yes C(31) C(32) C(33) C(34) 1(1) . . . . yes C(35) P(4) C(52) C(47) -134.0(5) . . . . yes C(35) P(4) C(52) C(51) 48.1(7) . . . . yes C(35) C(36) C(37) C(38) 1(1) . . . . yes C(35) C(40) C(39) C(38) 0(1) . . . . yes C(36) C(35) P(4) C(52) 36.0(7) . . . . yes C(36) C(35) C(40) C(39) 0(1) . . . . yes C(36) C(37) C(38) C(39) -1(1) . . . . yes C(37) C(36) C(35) C(40) 0(1) . . . . yes C(37) C(38) C(39) C(40) 0(1) . . . . yes C(40) C(35) P(4) C(52) -147.8(7) . . . . yes C(41) C(42) C(43) C(44) 0(1) . . . . yes C(41) C(46) Si(1) C(47) -122.5(6) . . . . yes C(41) C(46) Si(1) C(53) 132.5(6) . . . . yes C(41) C(46) C(45) C(44) 0(1) . . . . yes C(42) C(41) C(46) C(45) -2(1) . . . . yes C(42) C(43) C(44) C(45) -2(1) . . . . yes C(43) C(42) C(41) C(46) 1(1) . . . . yes C(43) C(44) C(45) C(46) 2(1) . . . . yes C(45) C(46) Si(1) C(47) 53.4(7) . . . . yes C(45) C(46) Si(1) C(53) -51.7(7) . . . . yes C(46) Si(1) C(47) C(48) -72.6(8) . . . . yes C(46) Si(1) C(47) C(52) 101.2(5) . . . . yes C(46) Si(1) C(53) C(54) -35.3(8) . . . . yes C(46) Si(1) C(53) C(58) 147.4(7) . . . . yes C(47) Si(1) C(53) C(54) -141.5(7) . . . . yes C(47) Si(1) C(53) C(58) 41.2(8) . . . . yes C(47) C(48) C(49) C(50) 0(1) . . . . yes C(47) C(52) C(51) C(50) -2(1) . . . . yes C(48) C(47) Si(1) C(53) 34.6(8) . . . . yes C(48) C(47) C(52) C(51) 1(1) . . . . yes C(48) C(49) C(50) C(51) 0(1) . . . . yes C(49) C(48) C(47) C(52) 0(1) . . . . yes C(49) C(50) C(51) C(52) 1(1) . . . . yes C(52) C(47) Si(1) C(53) -151.6(5) . . . . yes C(53) C(54) C(55) C(56) 3(1) . . . . yes C(53) C(58) C(57) C(56) -6(1) . . . . yes C(54) C(53) C(58) C(57) 5(1) . . . . yes C(54) C(55) C(56) C(57) -4(1) . . . . yes C(55) C(54) C(53) C(58) -3(1) . . . . yes C(55) C(56) C(57) C(58) 5(2) . . . . yes C(61) O(4) C(64) C(63) -4(4) . . . . yes C(61) C(62) C(63) C(64) -3(3) . . . . yes C(62) C(61) O(4) C(64) 2(3) . . . . yes C(62) C(61) O(4) C(64) 2(3) . . . . yes #---------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Mo(1) P(2) 2.507(2) . . ? Mo(1) Si(1) 2.515(2) . . ? O(2) O(3) 2.70(1) . . ? O(3) O(3) 2.96(2) . 3_656 ? O(3) C(19) 3.45(2) . 3_656 ? O(3) C(18) 3.52(1) . 3_656 ? O(3) C(38) 3.58(2) . 2_646 ? O(3) C(9) 3.60(1) . . ? C(8) C(26) 3.41(1) . 2_656 ? C(21) C(42) 3.48(1) . 1_545 ? #---------------------------------------------------------------------------- #----------------------------------------------------------------------------