# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name "Dermot O'Hare" _publ_contact_author_address ; Chemistry Research Laboratory Oxford University Mansfield Road Oxford OX1 3TA UNITED KINGDOM ; _publ_contact_author_email DERMOT.OHARE@CHEM.OX.AC.UK _publ_section_title ; A new phosphine-functionalised [1]ferrocenophane and its use in the functionalisation of mesoporous silicas ; _publ_author_name D.O'Hare data_CRYSTALS_cif _database_code_depnum_ccdc_archive 'CCDC 271444' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_special_details ; All hydrogen atoms were positioned geometrically. The methyl groups attached to the cyclopentadiene fragment were positioned with a hydrogen atom trans to the Fe, consistent with the orientation indicated by a Fourier map ; #============================================================= _cell_length_a 13.2971(3) _cell_angle_alpha 90 _cell_length_b 15.7128(3) _cell_angle_beta 106.9254(9) _cell_length_c 18.2835(4) _cell_angle_gamma 90 _cell_volume 3654.59(14) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Fe ' 0.3010 0.8450 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Si ' 0.0720 0.0710 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937 1.1407 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C42 H44 Fe1 P2 Si1 ' _chemical_formula_moiety ' C42 H44 Fe1 P2 Si1 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 694.69 _cell_measurement_reflns_used 26617 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' orange ' _exptl_crystal_size_min 0.04 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.26 _exptl_crystal_density_diffrn 1.263 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1466.359 _exptl_absorpt_coefficient_mu 0.562 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 0.98 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 26617 _reflns_number_total 8294 #8597 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.056 _diffrn_measured_fraction_theta_max 0.998 _reflns_number_gt 5171 _diffrn_reflns_theta_min 5.15 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _reflns_limit_h_min -17 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 20 _reflns_limit_l_min 0 _reflns_limit_l_max 23 _refine_diff_density_min -0.50 _refine_diff_density_max 0.51 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 5171 _refine_ls_number_parameters 415 _refine_ls_R_factor_gt 0.0398 _refine_ls_wR_factor_ref 0.0459 _refine_ls_goodness_of_fit_ref 1.0548 _refine_ls_shift/su_max 0.004643 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979) 1.17 0.619 0.931 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Fe1 0.05559(2) 0.26733(2) 0.449671(18) 0.0185 1.0000 Uani C1 0.17829(18) 0.24235(16) 0.41043(13) 0.0220 1.0000 Uani C2 0.21605(18) 0.26697(16) 0.49201(13) 0.0216 1.0000 Uani C3 0.17757(19) 0.35083(15) 0.50118(14) 0.0231 1.0000 Uani C4 0.12131(19) 0.38075(15) 0.42678(14) 0.0236 1.0000 Uani C5 0.12464(17) 0.31824(15) 0.37191(13) 0.0208 1.0000 Uani C6 -0.00834(18) 0.15286(15) 0.41659(13) 0.0210 1.0000 Uani C7 -0.08393(18) 0.22074(15) 0.38121(13) 0.0213 1.0000 Uani C8 -0.10316(18) 0.27218(16) 0.44088(13) 0.0230 1.0000 Uani C9 -0.04684(18) 0.23514(17) 0.51269(13) 0.0243 1.0000 Uani C10 0.00801(18) 0.16169(16) 0.49858(14) 0.0235 1.0000 Uani Si1 0.11246(5) 0.13384(4) 0.38201(4) 0.0217 1.0000 Uani C11 0.0786(2) 0.10804(18) 0.27786(14) 0.0296 1.0000 Uani C12 0.1952(2) 0.04146(18) 0.42895(16) 0.0329 1.0000 Uani P1 0.30876(5) 0.19718(4) 0.55901(4) 0.0228 1.0000 Uani C13 0.4248(2) 0.20863(19) 0.52439(14) 0.0296 1.0000 Uani C14 0.4457(2) 0.2782(2) 0.48424(16) 0.0371 1.0000 Uani C15 0.5391(2) 0.2832(2) 0.46458(18) 0.0468 1.0000 Uani C16 0.6116(3) 0.2180(3) 0.4844(2) 0.0584 1.0000 Uani C17 0.5912(3) 0.1483(3) 0.5229(2) 0.0624 1.0000 Uani C18 0.4986(3) 0.1432(2) 0.5430(2) 0.0470 1.0000 Uani C19 0.35116(18) 0.25699(16) 0.64907(13) 0.0224 1.0000 Uani C20 0.30158(19) 0.23774(17) 0.70455(14) 0.0258 1.0000 Uani C21 0.3319(2) 0.27705(18) 0.77616(15) 0.0313 1.0000 Uani C22 0.4133(2) 0.33490(18) 0.79287(15) 0.0317 1.0000 Uani C23 0.4647(2) 0.35421(17) 0.73869(16) 0.0312 1.0000 Uani C24 0.43405(19) 0.31551(16) 0.66711(15) 0.0272 1.0000 Uani C25 0.1937(2) 0.40257(17) 0.57277(15) 0.0309 1.0000 Uani C26 0.0712(2) 0.46713(17) 0.40695(16) 0.0308 1.0000 Uani C27 0.0880(2) 0.33361(18) 0.28690(14) 0.0280 1.0000 Uani P2 -0.13900(5) 0.22696(4) 0.27722(3) 0.0212 1.0000 Uani C28 -0.21710(19) 0.12799(16) 0.25524(14) 0.0253 1.0000 Uani C29 -0.2301(2) 0.06950(17) 0.30872(15) 0.0302 1.0000 Uani C30 -0.2896(2) -0.00391(18) 0.28528(19) 0.0383 1.0000 Uani C31 -0.3361(2) -0.01951(18) 0.2077(2) 0.0401 1.0000 Uani C32 -0.3242(2) 0.0386(2) 0.15456(18) 0.0429 1.0000 Uani C33 -0.2649(2) 0.1122(2) 0.17785(16) 0.0352 1.0000 Uani C34 -0.24592(18) 0.30441(16) 0.26368(13) 0.0227 1.0000 Uani C35 -0.33932(19) 0.28600(16) 0.28005(15) 0.0264 1.0000 Uani C36 -0.4179(2) 0.34743(17) 0.27034(16) 0.0317 1.0000 Uani C37 -0.4024(2) 0.42808(19) 0.24580(18) 0.0382 1.0000 Uani C38 -0.3091(3) 0.44740(19) 0.2296(2) 0.0421 1.0000 Uani C39 -0.2323(2) 0.38579(17) 0.23704(16) 0.0319 1.0000 Uani C40 -0.1682(2) 0.35154(17) 0.43530(15) 0.0287 1.0000 Uani C41 -0.0492(2) 0.2647(2) 0.59002(15) 0.0351 1.0000 Uani C42 0.0658(2) 0.10131(17) 0.56042(15) 0.0291 1.0000 Uani H111 0.0338 0.1544 0.2476 0.0353 1.0000 Uiso H112 0.1446 0.1029 0.2625 0.0353 1.0000 Uiso H113 0.0392 0.0530 0.2678 0.0353 1.0000 Uiso H121 0.2175 0.0496 0.4857 0.0385 1.0000 Uiso H122 0.2588 0.0377 0.4105 0.0385 1.0000 Uiso H123 0.1535 -0.0122 0.4158 0.0385 1.0000 Uiso H141 0.3930 0.3252 0.4693 0.0446 1.0000 Uiso H151 0.5537 0.3338 0.4362 0.0581 1.0000 Uiso H161 0.6790 0.2217 0.4708 0.0722 1.0000 Uiso H171 0.6435 0.1009 0.5365 0.0776 1.0000 Uiso H181 0.4847 0.0920 0.5712 0.0574 1.0000 Uiso H201 0.2433 0.1950 0.6929 0.0309 1.0000 Uiso H211 0.2948 0.2633 0.8150 0.0378 1.0000 Uiso H221 0.4355 0.3631 0.8441 0.0360 1.0000 Uiso H231 0.5238 0.3961 0.7512 0.0352 1.0000 Uiso H241 0.4714 0.3296 0.6285 0.0319 1.0000 Uiso H251 0.2601 0.4363 0.5822 0.0347 1.0000 Uiso H252 0.1990 0.3637 0.6170 0.0347 1.0000 Uiso H253 0.1329 0.4421 0.5667 0.0347 1.0000 Uiso H261 0.1246 0.5083 0.3993 0.0364 1.0000 Uiso H262 0.0441 0.4874 0.4495 0.0364 1.0000 Uiso H263 0.0116 0.4629 0.3588 0.0364 1.0000 Uiso H271 0.1462 0.3601 0.2703 0.0336 1.0000 Uiso H272 0.0260 0.3727 0.2743 0.0336 1.0000 Uiso H273 0.0676 0.2782 0.2597 0.0336 1.0000 Uiso H291 -0.1966 0.0801 0.3644 0.0343 1.0000 Uiso H301 -0.2990 -0.0455 0.3242 0.0440 1.0000 Uiso H311 -0.3778 -0.0726 0.1908 0.0478 1.0000 Uiso H321 -0.3583 0.0280 0.0989 0.0508 1.0000 Uiso H331 -0.2566 0.1540 0.1387 0.0417 1.0000 Uiso H351 -0.3503 0.2281 0.2990 0.0309 1.0000 Uiso H361 -0.4855 0.3330 0.2812 0.0376 1.0000 Uiso H371 -0.4581 0.4725 0.2397 0.0448 1.0000 Uiso H381 -0.2973 0.5061 0.2126 0.0512 1.0000 Uiso H391 -0.1667 0.3996 0.2233 0.0386 1.0000 Uiso H401 -0.2423 0.3356 0.4317 0.0338 1.0000 Uiso H402 -0.1386 0.3874 0.4818 0.0338 1.0000 Uiso H403 -0.1669 0.3844 0.3887 0.0338 1.0000 Uiso H411 -0.1089 0.2367 0.6036 0.0431 1.0000 Uiso H412 -0.0587 0.3279 0.5893 0.0431 1.0000 Uiso H413 0.0185 0.2493 0.6288 0.0431 1.0000 Uiso H421 0.0159 0.0574 0.5688 0.0345 1.0000 Uiso H422 0.0965 0.1336 0.6089 0.0345 1.0000 Uiso H423 0.1235 0.0728 0.5447 0.0345 1.0000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01729(16) 0.02050(16) 0.01745(16) -0.00082(13) 0.00467(12) -0.00025(13) C1 0.0191(11) 0.0263(12) 0.0215(11) 0.0013(9) 0.0074(9) -0.0001(9) C2 0.017(1) 0.0235(11) 0.0241(11) -0.002(1) 0.0059(9) -0.0018(9) C3 0.0220(11) 0.0199(11) 0.0262(12) -0.0013(9) 0.0054(9) -0.0021(9) C4 0.0221(11) 0.0204(11) 0.0276(12) -0.0005(9) 0.0059(9) -0.0023(9) C5 0.017(1) 0.0248(12) 0.0208(11) 0.0022(9) 0.0063(8) -0.0023(9) C6 0.0188(11) 0.0220(11) 0.0210(11) -0.0004(9) 0.0038(9) -0.0027(9) C7 0.0195(11) 0.0221(12) 0.0225(11) 0.0007(9) 0.0066(9) -0.0014(9) C8 0.0192(11) 0.0260(12) 0.0232(11) -0.004(1) 0.0054(9) -0.006(1) C9 0.0213(11) 0.0308(12) 0.0213(11) 0.001(1) 0.0071(9) 0.000(1) C10 0.0200(11) 0.0274(12) 0.0222(11) 0.0009(9) 0.0048(9) -0.0061(9) Si1 0.0220(3) 0.0224(3) 0.0201(3) -0.0028(2) 0.0052(2) 0.0020(2) C11 0.0319(13) 0.0345(14) 0.0217(12) -0.008(1) 0.007(1) 0.0006(11) C12 0.0313(14) 0.0296(13) 0.0353(14) -0.0063(11) 0.0057(11) 0.0076(11) P1 0.0199(3) 0.0254(3) 0.0217(3) 0.0003(2) 0.0037(2) 0.0011(2) C13 0.0243(12) 0.0421(15) 0.0219(12) -0.003(1) 0.006(1) 0.0027(11) C14 0.0279(13) 0.0517(18) 0.0318(14) 0.0037(13) 0.0090(11) -0.0001(12) C15 0.0346(16) 0.074(2) 0.0371(16) 0.0042(15) 0.0178(13) -0.0071(15) C16 0.0294(16) 0.097(3) 0.054(2) 0.005(2) 0.0208(15) 0.0080(17) C17 0.0399(18) 0.085(3) 0.069(2) 0.017(2) 0.0261(17) 0.0302(19) C18 0.0378(17) 0.057(2) 0.0488(18) 0.0147(15) 0.0164(14) 0.0224(15) C19 0.0192(11) 0.0242(12) 0.0224(11) -0.0005(9) 0.0041(9) 0.0030(9) C20 0.0219(11) 0.0295(12) 0.0259(12) 0.003(1) 0.0069(9) -0.000(1) C21 0.0350(14) 0.0345(15) 0.0251(12) 0.000(1) 0.010(1) 0.0064(11) C22 0.0331(13) 0.0294(13) 0.0276(13) -0.0060(11) 0.001(1) 0.0077(11) C23 0.0253(12) 0.0249(13) 0.0379(14) -0.0057(11) 0.0005(11) 0.003(1) C24 0.0222(12) 0.0259(13) 0.0316(13) 0.003(1) 0.005(1) -0.000(1) C25 0.0307(13) 0.0273(13) 0.0287(13) -0.005(1) -0.001(1) 0.004(1) C26 0.0340(14) 0.0237(12) 0.0332(14) 0.004(1) 0.0076(11) 0.0007(11) C27 0.0253(12) 0.0359(14) 0.0229(12) 0.005(1) 0.007(1) 0.0003(11) P2 0.0192(3) 0.0245(3) 0.0194(3) 0.0001(2) 0.0049(2) -0.0008(2) C28 0.0218(11) 0.0247(12) 0.0283(13) -0.003(1) 0.0055(9) 0.0008(9) C29 0.0253(12) 0.0269(13) 0.0334(14) 0.0020(11) 0.001(1) 0.000(1) C30 0.0283(14) 0.0270(13) 0.0549(18) 0.0071(13) 0.0047(13) -0.0004(11) C31 0.0304(14) 0.0283(14) 0.061(2) -0.0150(13) 0.0118(14) -0.0048(11) C32 0.0385(16) 0.0509(18) 0.0376(15) -0.0206(14) 0.0086(13) -0.0122(14) C33 0.0341(15) 0.0420(16) 0.0281(13) -0.0106(12) 0.0069(11) -0.0095(12) C34 0.0223(11) 0.0241(11) 0.0193(11) -0.0010(9) 0.0022(9) 0.0016(9) C35 0.0204(11) 0.0245(13) 0.0324(13) -0.002(1) 0.005(1) -0.0005(9) C36 0.0223(12) 0.0303(14) 0.0415(15) -0.0034(11) 0.0076(11) 0.001(1) C37 0.0317(14) 0.0296(14) 0.0508(17) 0.0035(13) 0.0082(12) 0.0078(11) C38 0.0450(17) 0.0261(14) 0.0569(19) 0.0138(13) 0.0173(15) 0.0036(12) C39 0.0293(13) 0.0286(14) 0.0386(15) 0.0081(11) 0.0114(11) 0.0006(11) C40 0.0260(12) 0.0318(14) 0.0266(13) -0.007(1) 0.005(1) 0.005(1) C41 0.0399(15) 0.0464(16) 0.0214(12) -0.0027(12) 0.0129(11) 0.0022(13) C42 0.0298(13) 0.0305(13) 0.0261(12) 0.007(1) 0.006(1) -0.0014(11) _refine_ls_extinction_method None 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 Fe1 . C1 . 2.003(2) yes Fe1 . C2 . 2.047(2) yes Fe1 . C3 . 2.086(2) yes Fe1 . C4 . 2.080(2) yes Fe1 . C5 . 2.065(2) yes Fe1 . C6 . 2.006(2) yes Fe1 . C7 . 2.048(2) yes Fe1 . C8 . 2.071(2) yes Fe1 . C9 . 2.086(2) yes Fe1 . C10 . 2.070(2) yes C1 . C2 . 1.480(3) yes C1 . C5 . 1.461(3) yes C1 . Si1 . 1.918(3) yes C2 . C3 . 1.441(3) yes C2 . P1 . 1.829(2) yes C3 . C4 . 1.428(3) yes C3 . C25 . 1.502(3) yes C4 . C5 . 1.414(3) yes C4 . C26 . 1.509(4) yes C5 . C27 . 1.507(3) yes C6 . C7 . 1.479(3) yes C6 . C10 . 1.457(3) yes C6 . Si1 . 1.913(2) yes C7 . C8 . 1.439(3) yes C7 . P2 . 1.830(2) yes C8 . C9 . 1.432(3) yes C8 . C40 . 1.504(3) yes C9 . C10 . 1.428(4) yes C9 . C41 . 1.497(3) yes C10 . C42 . 1.504(3) yes Si1 . C11 . 1.869(3) yes Si1 . C12 . 1.872(3) yes C11 . H111 . 1.000 no C11 . H112 . 1.000 no C11 . H113 . 1.000 no C12 . H121 . 1.000 no C12 . H122 . 1.000 no C12 . H123 . 1.000 no P1 . C13 . 1.839(3) yes P1 . C19 . 1.836(2) yes C13 . C14 . 1.389(4) yes C13 . C18 . 1.394(4) yes C14 . C15 . 1.393(4) yes C14 . H141 . 1.000 no C15 . C16 . 1.380(5) yes C15 . H151 . 1.000 no C16 . C17 . 1.370(6) yes C16 . H161 . 1.000 no C17 . C18 . 1.386(5) yes C17 . H171 . 1.000 no C18 . H181 . 1.000 no C19 . C20 . 1.394(3) yes C19 . C24 . 1.399(3) yes C20 . C21 . 1.397(4) yes C20 . H201 . 1.000 no C21 . C22 . 1.378(4) yes C21 . H211 . 1.000 no C22 . C23 . 1.391(4) yes C22 . H221 . 1.000 no C23 . C24 . 1.392(4) yes C23 . H231 . 1.000 no C24 . H241 . 1.000 no C25 . H251 . 1.000 no C25 . H252 . 1.000 no C25 . H253 . 1.000 no C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no C27 . H271 . 1.000 no C27 . H272 . 1.000 no C27 . H273 . 1.000 no P2 . C28 . 1.848(3) yes P2 . C34 . 1.833(2) yes C28 . C29 . 1.389(4) yes C28 . C33 . 1.394(4) yes C29 . C30 . 1.394(4) yes C29 . H291 . 1.000 no C30 . C31 . 1.393(5) yes C30 . H301 . 1.000 no C31 . C32 . 1.376(5) yes C31 . H311 . 1.000 no C32 . C33 . 1.395(4) yes C32 . H321 . 1.000 no C33 . H331 . 1.000 no C34 . C35 . 1.390(3) yes C34 . C39 . 1.399(4) yes C35 . C36 . 1.396(4) yes C35 . H351 . 1.000 no C36 . C37 . 1.380(4) yes C36 . H361 . 1.000 no C37 . C38 . 1.390(4) yes C37 . H371 . 1.000 no C38 . C39 . 1.384(4) yes C38 . H381 . 1.000 no C39 . H391 . 1.000 no C40 . H401 . 1.000 no C40 . H402 . 1.000 no C40 . H403 . 1.000 no C41 . H411 . 1.000 no C41 . H412 . 1.000 no C41 . H413 . 1.000 no C42 . H421 . 1.000 no C42 . H422 . 1.000 no C42 . H423 . 1.000 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 C1 . Fe1 . C2 . 42.85(9) yes C1 . Fe1 . C3 . 71.2(1) yes C2 . Fe1 . C3 . 40.79(9) yes C1 . Fe1 . C4 . 70.3(1) yes C2 . Fe1 . C4 . 68.0(1) yes C3 . Fe1 . C4 . 40.09(9) yes C1 . Fe1 . C5 . 42.06(9) yes C2 . Fe1 . C5 . 68.78(9) yes C3 . Fe1 . C5 . 67.92(9) yes C4 . Fe1 . C5 . 39.9(1) yes C1 . Fe1 . C6 . 92.0(1) yes C2 . Fe1 . C6 . 114.5(1) yes C3 . Fe1 . C6 . 154.92(9) yes C4 . Fe1 . C6 . 150.9(1) yes C5 . Fe1 . C6 . 111.96(9) yes C1 . Fe1 . C7 . 113.5(1) yes C2 . Fe1 . C7 . 152.8(1) yes C3 . Fe1 . C7 . 161.47(9) yes C4 . Fe1 . C7 . 122.84(9) yes C5 . Fe1 . C7 . 102.88(9) yes C1 . Fe1 . C8 . 153.8(1) yes C2 . Fe1 . C8 . 162.94(9) yes C3 . Fe1 . C8 . 130.77(9) yes C4 . Fe1 . C8 . 115.5(1) yes C5 . Fe1 . C8 . 125.43(9) yes C1 . Fe1 . C9 . 151.8(1) yes C2 . Fe1 . C9 . 124.52(9) yes C3 . Fe1 . C9 . 116.8(1) yes C4 . Fe1 . C9 . 134.3(1) yes C5 . Fe1 . C9 . 165.20(9) yes C1 . Fe1 . C10 . 112.4(1) yes C2 . Fe1 . C10 . 104.5(1) yes C3 . Fe1 . C10 . 127.2(1) yes C4 . Fe1 . C10 . 166.7(1) yes C5 . Fe1 . C10 . 149.4(1) yes C6 . Fe1 . C7 . 42.79(9) yes C6 . Fe1 . C8 . 71.14(9) yes C7 . Fe1 . C8 . 40.90(9) yes C6 . Fe1 . C9 . 70.2(1) yes C7 . Fe1 . C9 . 68.28(9) yes C8 . Fe1 . C9 . 40.30(9) yes C6 . Fe1 . C10 . 41.86(9) yes C7 . Fe1 . C10 . 68.95(9) yes C8 . Fe1 . C10 . 68.3(1) yes C9 . Fe1 . C10 . 40.2(1) yes Fe1 . C1 . C2 . 70.15(12) yes Fe1 . C1 . C5 . 71.24(13) yes C2 . C1 . C5 . 104.3(2) yes Fe1 . C1 . Si1 . 85.20(9) yes C2 . C1 . Si1 . 119.97(17) yes C5 . C1 . Si1 . 118.34(17) yes Fe1 . C2 . C1 . 66.99(12) yes Fe1 . C2 . C3 . 71.04(13) yes C1 . C2 . C3 . 109.2(2) yes Fe1 . C2 . P1 . 132.86(13) yes C1 . C2 . P1 . 118.89(17) yes C3 . C2 . P1 . 131.57(18) yes Fe1 . C3 . C2 . 68.16(13) yes Fe1 . C3 . C4 . 69.76(13) yes C2 . C3 . C4 . 107.2(2) yes Fe1 . C3 . C25 . 128.99(18) yes C2 . C3 . C25 . 129.1(2) yes C4 . C3 . C25 . 123.7(2) yes Fe1 . C4 . C3 . 70.15(13) yes Fe1 . C4 . C5 . 69.48(13) yes C3 . C4 . C5 . 109.4(2) yes Fe1 . C4 . C26 . 129.55(18) yes C3 . C4 . C26 . 126.7(2) yes C5 . C4 . C26 . 123.9(2) yes Fe1 . C5 . C1 . 66.70(12) yes Fe1 . C5 . C4 . 70.64(13) yes C1 . C5 . C4 . 109.7(2) yes Fe1 . C5 . C27 . 134.22(16) yes C1 . C5 . C27 . 126.4(2) yes C4 . C5 . C27 . 123.6(2) yes Fe1 . C6 . C7 . 70.10(13) yes Fe1 . C6 . C10 . 71.41(13) yes C7 . C6 . C10 . 105.1(2) yes Fe1 . C6 . Si1 . 85.23(9) yes C7 . C6 . Si1 . 119.81(16) yes C10 . C6 . Si1 . 117.82(17) yes Fe1 . C7 . C6 . 67.11(12) yes Fe1 . C7 . C8 . 70.43(13) yes C6 . C7 . C8 . 108.8(2) yes Fe1 . C7 . P2 . 129.28(12) yes C6 . C7 . P2 . 120.54(17) yes C8 . C7 . P2 . 130.68(18) yes Fe1 . C8 . C7 . 68.67(13) yes Fe1 . C8 . C9 . 70.41(13) yes C7 . C8 . C9 . 107.8(2) yes Fe1 . C8 . C40 . 126.06(17) yes C7 . C8 . C40 . 129.8(2) yes C9 . C8 . C40 . 122.4(2) yes Fe1 . C9 . C8 . 69.29(13) yes Fe1 . C9 . C10 . 69.29(13) yes C8 . C9 . C10 . 108.7(2) yes Fe1 . C9 . C41 . 129.99(19) yes C8 . C9 . C41 . 126.2(2) yes C10 . C9 . C41 . 125.0(2) yes Fe1 . C10 . C6 . 66.73(13) yes Fe1 . C10 . C9 . 70.51(14) yes C6 . C10 . C9 . 109.4(2) yes Fe1 . C10 . C42 . 132.59(18) yes C6 . C10 . C42 . 127.1(2) yes C9 . C10 . C42 . 123.4(2) yes Fe1 . Si1 . C1 . 48.76(7) yes Fe1 . Si1 . C6 . 48.86(7) yes C1 . Si1 . C6 . 97.6(1) yes C1 . Si1 . C11 . 115.12(12) yes C6 . Si1 . C11 . 113.20(11) yes C1 . Si1 . C12 . 113.84(12) yes C6 . Si1 . C12 . 114.05(12) yes C11 . Si1 . C12 . 103.54(12) yes Si1 . C11 . H111 . 109.47 no Si1 . C11 . H112 . 109.47 no H111 . C11 . H112 . 109.5 no Si1 . C11 . H113 . 109.5 no H111 . C11 . H113 . 109.5 no H112 . C11 . H113 . 109.5 no Si1 . C12 . H121 . 109.47 no Si1 . C12 . H122 . 109.5 no H121 . C12 . H122 . 109.5 no Si1 . C12 . H123 . 109.5 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.5 no C2 . P1 . C13 . 100.38(12) yes C2 . P1 . C19 . 105.36(11) yes C13 . P1 . C19 . 100.91(11) yes P1 . C13 . C14 . 125.2(2) yes P1 . C13 . C18 . 116.4(2) yes C14 . C13 . C18 . 118.3(3) yes C13 . C14 . C15 . 120.8(3) yes C13 . C14 . H141 . 119.6 no C15 . C14 . H141 . 119.6 no C14 . C15 . C16 . 119.8(3) yes C14 . C15 . H151 . 120.1 no C16 . C15 . H151 . 120.1 no C15 . C16 . C17 . 120.0(3) yes C15 . C16 . H161 . 120.0 no C17 . C16 . H161 . 120.0 no C16 . C17 . C18 . 120.4(3) yes C16 . C17 . H171 . 119.8 no C18 . C17 . H171 . 119.8 no C13 . C18 . C17 . 120.6(3) yes C13 . C18 . H181 . 119.7 no C17 . C18 . H181 . 119.7 no P1 . C19 . C20 . 117.03(18) yes P1 . C19 . C24 . 124.26(19) yes C20 . C19 . C24 . 118.5(2) yes C19 . C20 . C21 . 121.2(2) yes C19 . C20 . H201 . 119.4 no C21 . C20 . H201 . 119.4 no C20 . C21 . C22 . 119.6(2) yes C20 . C21 . H211 . 120.2 no C22 . C21 . H211 . 120.2 no C21 . C22 . C23 . 120.2(2) yes C21 . C22 . H221 . 119.9 no C23 . C22 . H221 . 119.9 no C22 . C23 . C24 . 120.3(2) yes C22 . C23 . H231 . 119.9 no C24 . C23 . H231 . 119.8 no C19 . C24 . C23 . 120.2(2) yes C19 . C24 . H241 . 119.9 no C23 . C24 . H241 . 119.9 no C3 . C25 . H251 . 109.5 no C3 . C25 . H252 . 109.5 no H251 . C25 . H252 . 109.5 no C3 . C25 . H253 . 109.5 no H251 . C25 . H253 . 109.5 no H252 . C25 . H253 . 109.5 no C4 . C26 . H261 . 109.5 no C4 . C26 . H262 . 109.5 no H261 . C26 . H262 . 109.5 no C4 . C26 . H263 . 109.5 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no C5 . C27 . H271 . 109.5 no C5 . C27 . H272 . 109.5 no H271 . C27 . H272 . 109.5 no C5 . C27 . H273 . 109.5 no H271 . C27 . H273 . 109.5 no H272 . C27 . H273 . 109.5 no C7 . P2 . C28 . 102.15(11) yes C7 . P2 . C34 . 103.64(11) yes C28 . P2 . C34 . 99.48(11) yes P2 . C28 . C29 . 125.53(19) yes P2 . C28 . C33 . 115.6(2) yes C29 . C28 . C33 . 118.9(2) yes C28 . C29 . C30 . 120.5(3) yes C28 . C29 . H291 . 119.8 no C30 . C29 . H291 . 119.8 no C29 . C30 . C31 . 120.1(3) yes C29 . C30 . H301 . 119.9 no C31 . C30 . H301 . 119.9 no C30 . C31 . C32 . 119.6(3) yes C30 . C31 . H311 . 120.2 no C32 . C31 . H311 . 120.2 no C31 . C32 . C33 . 120.4(3) yes C31 . C32 . H321 . 119.8 no C33 . C32 . H321 . 119.8 no C28 . C33 . C32 . 120.5(3) yes C28 . C33 . H331 . 119.7 no C32 . C33 . H331 . 119.7 no P2 . C34 . C35 . 122.64(19) yes P2 . C34 . C39 . 118.69(19) yes C35 . C34 . C39 . 118.7(2) yes C34 . C35 . C36 . 120.8(2) yes C34 . C35 . H351 . 119.6 no C36 . C35 . H351 . 119.6 no C35 . C36 . C37 . 119.9(3) yes C35 . C36 . H361 . 120.0 no C37 . C36 . H361 . 120.0 no C36 . C37 . C38 . 119.8(3) yes C36 . C37 . H371 . 120.1 no C38 . C37 . H371 . 120.1 no C37 . C38 . C39 . 120.3(3) yes C37 . C38 . H381 . 119.8 no C39 . C38 . H381 . 119.8 no C34 . C39 . C38 . 120.5(2) yes C34 . C39 . H391 . 119.8 no C38 . C39 . H391 . 119.8 no C8 . C40 . H401 . 109.5 no C8 . C40 . H402 . 109.5 no H401 . C40 . H402 . 109.5 no C8 . C40 . H403 . 109.5 no H401 . C40 . H403 . 109.5 no H402 . C40 . H403 . 109.5 no C9 . C41 . H411 . 109.5 no C9 . C41 . H412 . 109.5 no H411 . C41 . H412 . 109.5 no C9 . C41 . H413 . 109.5 no H411 . C41 . H413 . 109.5 no H412 . C41 . H413 . 109.5 no C10 . C42 . H421 . 109.5 no C10 . C42 . H422 . 109.5 no H421 . C42 . H422 . 109.5 no C10 . C42 . H423 . 109.5 no H421 . C42 . H423 . 109.5 no H422 . C42 . H423 . 109.5 no