# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email pld@chem.ucla.edu _publ_contact_author_name 'Diaconescu, Paula L.' loop_ _publ_author_name 'Wenliang Huang' P.L.Diaconescu data_YI(THF)2 _database_code_depnum_ccdc_archive 'CCDC 857224' #TrackingRef '- P4_activation_cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H54 Fe I N2 O2 Si2 Y' _chemical_formula_sum 'C30 H54 Fe I N2 O2 Si2 Y' _chemical_formula_weight 802.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.140(3) _cell_length_b 11.596(3) _cell_length_c 16.156(5) _cell_angle_alpha 101.325(3) _cell_angle_beta 92.432(3) _cell_angle_gamma 118.211(2) _cell_volume 1781.1(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7243 _cell_measurement_theta_min 3.83 _cell_measurement_theta_max 30.02 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.497 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 820 _exptl_absorpt_coefficient_mu 2.989 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.657 _exptl_absorpt_correction_T_max 0.811 _exptl_absorpt_process_details 'Twinabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17684 _diffrn_reflns_av_R_equivalents 0.0149 _diffrn_reflns_av_sigmaI/netI 0.0302 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.83 _diffrn_reflns_theta_max 30.75 _reflns_number_total 9851 _reflns_number_gt 7768 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+4.2641P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9851 _refine_ls_number_parameters 398 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0687 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1329 _refine_ls_wR_factor_gt 0.1235 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.001 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 Y1 Y 0.25251(3) 0.01604(4) 0.25994(2) 0.03453(11) Uani 1 1 d . . . I1 I 0.52370(7) 0.01328(12) 0.31193(9) 0.0409(3) Uani 0.475(3) 1 d P A 1 I1A I 0.53449(7) 0.05578(15) 0.27945(11) 0.0521(4) Uani 0.525(3) 1 d P A 2 Fe1 Fe -0.03774(5) 0.03243(5) 0.25346(3) 0.02268(11) Uani 1 1 d . A . Si1 Si 0.04214(11) -0.31627(11) 0.30469(6) 0.0332(2) Uani 1 1 d . . . N1 N 0.0832(3) -0.1562(3) 0.29703(18) 0.0278(6) Uani 1 1 d . A . N2 N 0.2620(3) 0.1774(3) 0.2006(2) 0.0447(9) Uani 1 1 d . A . O1 O 0.3245(3) 0.1556(3) 0.39898(16) 0.0331(5) Uani 1 1 d . A . O2 O 0.2331(4) -0.1207(4) 0.1244(2) 0.0709(7) Uani 1 1 d . A . C1 C 0.3203(5) 0.1031(5) 0.4739(3) 0.0523(12) Uani 1 1 d . . . H1A H 0.3165 0.0144 0.4579 0.063 Uiso 1 1 calc R A . H1B H 0.2374 0.0912 0.4997 0.063 Uiso 1 1 calc R . . C2 C 0.4446(6) 0.1999(6) 0.5344(4) 0.0775(19) Uani 1 1 d . A . H2A H 0.4205 0.2211 0.5916 0.093 Uiso 1 1 calc R . . H2B H 0.5067 0.1616 0.5392 0.093 Uiso 1 1 calc R . . C3 C 0.5126(6) 0.3209(6) 0.5037(4) 0.0733(18) Uani 1 1 d . . . H3A H 0.6084 0.3425 0.4973 0.088 Uiso 1 1 calc R A . H3B H 0.5156 0.3981 0.5449 0.088 Uiso 1 1 calc R . . C4 C 0.4333(5) 0.2965(4) 0.4197(3) 0.0503(11) Uani 1 1 d . A . H4A H 0.3930 0.3570 0.4234 0.060 Uiso 1 1 calc R . . H4B H 0.4940 0.3131 0.3754 0.060 Uiso 1 1 calc R . . C5 C 0.1100(6) -0.1706(6) 0.0634(4) 0.0709(7) Uani 1 1 d . . . H5A H 0.1184 -0.0999 0.0346 0.085 Uiso 1 1 calc R A . H5B H 0.0282 -0.1966 0.0928 0.085 Uiso 1 1 calc R . . C6 C 0.0952(6) -0.2913(6) -0.0008(4) 0.0709(7) Uani 1 1 d . A . H6A H 0.0408 -0.3758 0.0174 0.085 Uiso 1 1 calc R . . H6B H 0.0520 -0.2997 -0.0580 0.085 Uiso 1 1 calc R . . C7 C 0.2389(6) -0.2577(6) 0.0005(3) 0.0709(7) Uani 1 1 d . . . H7A H 0.2787 -0.2054 -0.0424 0.085 Uiso 1 1 calc R A . H7B H 0.2451 -0.3415 -0.0143 0.085 Uiso 1 1 calc R . . C8 C 0.3194(6) -0.1749(6) 0.0890(3) 0.0709(7) Uani 1 1 d . A . H8A H 0.3298 -0.2323 0.1235 0.085 Uiso 1 1 calc R . . H8B H 0.4118 -0.1017 0.0857 0.085 Uiso 1 1 calc R . . C9 C -0.0226(3) -0.1229(3) 0.2950(2) 0.0225(6) Uani 1 1 d . A . C10 C -0.0403(3) -0.0332(3) 0.3626(2) 0.0230(6) Uani 1 1 d . . . H10A H 0.0249 0.0211 0.4173 0.028 Uiso 1 1 calc R A . C11 C -0.1659(3) -0.0348(3) 0.3390(2) 0.0270(6) Uani 1 1 d . A . H11A H -0.2054 0.0156 0.3748 0.032 Uiso 1 1 calc R . . C12 C -0.2268(3) -0.1236(3) 0.2561(2) 0.0281(7) Uani 1 1 d . . . H12A H -0.3160 -0.1454 0.2232 0.034 Uiso 1 1 calc R A . C13 C -0.1378(3) -0.1746(3) 0.2279(2) 0.0249(6) Uani 1 1 d . A . H13A H -0.1534 -0.2371 0.1713 0.030 Uiso 1 1 calc R . . C14 C 0.1339(4) 0.1691(3) 0.2073(2) 0.0354(8) Uani 1 1 d . A . C15 C 0.0977(4) 0.2352(3) 0.2795(2) 0.0356(8) Uani 1 1 d . . . H15A H 0.1600 0.2913 0.3350 0.043 Uiso 1 1 calc R A . C16 C -0.0388(5) 0.2094(4) 0.2592(3) 0.0430(10) Uani 1 1 d . A . H16A H -0.0888 0.2452 0.2968 0.052 Uiso 1 1 calc R . . C17 C -0.0929(5) 0.1221(4) 0.1748(3) 0.0462(10) Uani 1 1 d . . . H17A H -0.1875 0.0862 0.1433 0.055 Uiso 1 1 calc R A . C18 C 0.0111(5) 0.0960(4) 0.1435(2) 0.0408(10) Uani 1 1 d . A . H18A H 0.0014 0.0371 0.0865 0.049 Uiso 1 1 calc R . . C19 C -0.0532(5) -0.4461(4) 0.2014(2) 0.0445(10) Uani 1 1 d . A . H19A H 0.0026 -0.4219 0.1559 0.067 Uiso 1 1 calc R . . H19B H -0.1411 -0.4493 0.1867 0.067 Uiso 1 1 calc R . . H19C H -0.0706 -0.5348 0.2077 0.067 Uiso 1 1 calc R . . C20 C 0.2079(6) -0.3149(7) 0.3315(4) 0.0689(16) Uani 1 1 d . A . H20A H 0.2715 -0.2727 0.2928 0.103 Uiso 1 1 calc R . . H20B H 0.1898 -0.4077 0.3250 0.103 Uiso 1 1 calc R . . H20C H 0.2492 -0.2634 0.3906 0.103 Uiso 1 1 calc R . . C21 C -0.0670(5) -0.3727(4) 0.3916(2) 0.0383(9) Uani 1 1 d . A . C22 C 0.0081(6) -0.2716(4) 0.4782(3) 0.0509(12) Uani 1 1 d . . . H22A H -0.0477 -0.3019 0.5228 0.076 Uiso 1 1 calc R A . H22B H 0.0224 -0.1825 0.4754 0.076 Uiso 1 1 calc R . . H22C H 0.0976 -0.2661 0.4917 0.076 Uiso 1 1 calc R . . C23 C -0.0909(6) -0.5129(4) 0.3975(3) 0.0557(13) Uani 1 1 d . . . H23A H -0.1384 -0.5374 0.4462 0.083 Uiso 1 1 calc R A . H23B H -0.0018 -0.5103 0.4054 0.083 Uiso 1 1 calc R . . H23C H -0.1475 -0.5800 0.3448 0.083 Uiso 1 1 calc R . . C24 C -0.2087(5) -0.3853(4) 0.3729(3) 0.0432(9) Uani 1 1 d . . . H24A H -0.2634 -0.4201 0.4171 0.065 Uiso 1 1 calc R A . H24B H -0.2559 -0.4475 0.3169 0.065 Uiso 1 1 calc R . . H24C H -0.1978 -0.2964 0.3728 0.065 Uiso 1 1 calc R . . C29 C 0.4296(5) 0.5163(5) 0.2583(3) 0.0529(12) Uani 1 1 d . . . H29A H 0.4472 0.6088 0.2800 0.079 Uiso 1 1 calc R B 3 H29B H 0.5163 0.5142 0.2658 0.079 Uiso 1 1 calc R B 3 H29C H 0.3641 0.4571 0.2899 0.079 Uiso 1 1 calc R B 3 Si2 Si 0.3443(3) 0.2889(3) 0.13140(15) 0.0253(7) Uani 0.488(7) 1 d P A 3 C25 C 0.3323(12) 0.1771(10) 0.0262(5) 0.049(3) Uani 0.488(7) 1 d P A 3 H25A H 0.2430 0.1438 -0.0088 0.073 Uiso 0.488(7) 1 calc PR A 3 H25B H 0.3407 0.1005 0.0364 0.073 Uiso 0.488(7) 1 calc PR A 3 H25C H 0.4067 0.2289 -0.0037 0.073 Uiso 0.488(7) 1 calc PR A 3 C26 C 0.5160(9) 0.2989(10) 0.1389(7) 0.044(2) Uani 0.488(7) 1 d P A 3 H26A H 0.5059 0.2125 0.1450 0.066 Uiso 0.488(7) 1 calc PR A 3 H26B H 0.5774 0.3707 0.1887 0.066 Uiso 0.488(7) 1 calc PR A 3 H26C H 0.5552 0.3189 0.0870 0.066 Uiso 0.488(7) 1 calc PR A 3 C27 C 0.3692(8) 0.4675(8) 0.1636(5) 0.0260(16) Uani 0.488(7) 1 d P A 3 C28 C 0.2317(8) 0.4657(8) 0.1414(5) 0.0331(17) Uani 0.488(7) 1 d P A 3 H28A H 0.2493 0.5585 0.1484 0.050 Uiso 0.488(7) 1 calc PR A 3 H28B H 0.1679 0.4226 0.1796 0.050 Uiso 0.488(7) 1 calc PR A 3 H28C H 0.1910 0.4149 0.0821 0.050 Uiso 0.488(7) 1 calc PR A 3 C30 C 0.4738(9) 0.5598(8) 0.1140(6) 0.039(2) Uani 0.488(7) 1 d P A 3 H30A H 0.4979 0.6537 0.1386 0.059 Uiso 0.488(7) 1 calc PR A 3 H30B H 0.4327 0.5331 0.0539 0.059 Uiso 0.488(7) 1 calc PR A 3 H30C H 0.5571 0.5512 0.1182 0.059 Uiso 0.488(7) 1 calc PR A 3 Si2A Si 0.3887(3) 0.2586(2) 0.14322(13) 0.0280(7) Uani 0.512(7) 1 d P A 4 C25A C 0.2616(10) 0.2163(9) 0.0164(5) 0.047(2) Uani 0.512(7) 1 d P A 4 H25D H 0.2511 0.1341 -0.0218 0.071 Uiso 0.512(7) 1 calc PR A 4 H25E H 0.3084 0.2925 -0.0097 0.071 Uiso 0.512(7) 1 calc PR A 4 H25F H 0.1705 0.2040 0.0259 0.071 Uiso 0.512(7) 1 calc PR A 4 C26A C 0.5568(9) 0.2710(9) 0.1744(7) 0.046(2) Uani 0.512(7) 1 d P A 4 H26D H 0.5719 0.2107 0.1298 0.069 Uiso 0.512(7) 1 calc PR A 4 H26E H 0.5569 0.2447 0.2284 0.069 Uiso 0.512(7) 1 calc PR A 4 H26F H 0.6306 0.3642 0.1814 0.069 Uiso 0.512(7) 1 calc PR A 4 C27A C 0.4147(9) 0.4367(8) 0.1601(5) 0.0312(16) Uani 0.512(7) 1 d P A 4 C28A C 0.2906(10) 0.4366(9) 0.1159(6) 0.047(2) Uani 0.512(7) 1 d P A 4 H28D H 0.3018 0.5275 0.1318 0.071 Uiso 0.512(7) 1 calc PR A 4 H28E H 0.2062 0.3732 0.1337 0.071 Uiso 0.512(7) 1 calc PR A 4 H28F H 0.2844 0.4091 0.0538 0.071 Uiso 0.512(7) 1 calc PR A 4 C30A C 0.5444(9) 0.5223(8) 0.1221(5) 0.044(2) Uani 0.512(7) 1 d P A 4 H30D H 0.5550 0.6122 0.1264 0.067 Uiso 0.512(7) 1 calc PR A 4 H30E H 0.5338 0.4779 0.0619 0.067 Uiso 0.512(7) 1 calc PR A 4 H30F H 0.6262 0.5308 0.1539 0.067 Uiso 0.512(7) 1 calc PR A 4 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 Y1 0.01544(14) 0.03837(19) 0.03034(18) -0.01374(13) 0.00274(12) 0.00629(13) I1 0.0225(3) 0.0508(4) 0.0575(5) 0.0197(4) 0.0043(2) 0.0222(3) I1A 0.0269(3) 0.0655(6) 0.0683(7) 0.0049(5) 0.0013(3) 0.0310(3) Fe1 0.0212(2) 0.0209(2) 0.0194(2) 0.00219(16) -0.00063(16) 0.00649(17) Si1 0.0400(5) 0.0404(6) 0.0253(5) -0.0024(4) -0.0038(4) 0.0293(5) N1 0.0214(13) 0.0344(15) 0.0251(14) -0.0025(11) -0.0010(10) 0.0157(12) N2 0.0342(17) 0.0353(17) 0.0254(15) -0.0051(12) 0.0128(13) -0.0099(13) O1 0.0256(12) 0.0333(13) 0.0259(12) -0.0052(10) -0.0068(9) 0.0087(10) O2 0.0702(14) 0.0639(13) 0.0497(12) -0.0180(10) 0.0169(10) 0.0216(12) C1 0.052(3) 0.044(2) 0.035(2) 0.0039(18) -0.0166(19) 0.007(2) C2 0.056(3) 0.080(4) 0.054(3) 0.012(3) -0.030(3) 0.004(3) C3 0.051(3) 0.063(3) 0.051(3) 0.009(2) -0.019(2) -0.012(2) C4 0.046(2) 0.035(2) 0.038(2) -0.0055(16) -0.0108(18) 0.0016(18) C5 0.0702(14) 0.0639(13) 0.0497(12) -0.0180(10) 0.0169(10) 0.0216(12) C6 0.0702(14) 0.0639(13) 0.0497(12) -0.0180(10) 0.0169(10) 0.0216(12) C7 0.0702(14) 0.0639(13) 0.0497(12) -0.0180(10) 0.0169(10) 0.0216(12) C8 0.0702(14) 0.0639(13) 0.0497(12) -0.0180(10) 0.0169(10) 0.0216(12) C9 0.0177(13) 0.0238(14) 0.0222(14) 0.0035(11) 0.0049(11) 0.0080(11) C10 0.0218(14) 0.0246(15) 0.0201(14) 0.0037(11) 0.0050(11) 0.0099(12) C11 0.0195(14) 0.0279(16) 0.0316(17) 0.0050(13) 0.0068(12) 0.0108(12) C12 0.0163(14) 0.0240(15) 0.0397(19) 0.0064(13) 0.0010(13) 0.0074(12) C13 0.0192(14) 0.0236(15) 0.0258(15) 0.0026(12) 0.0004(11) 0.0074(12) C14 0.042(2) 0.0209(15) 0.0207(16) 0.0042(12) 0.0045(14) -0.0016(14) C15 0.045(2) 0.0199(15) 0.0253(17) 0.0021(12) 0.0031(15) 0.0048(15) C16 0.062(3) 0.0274(18) 0.039(2) 0.0073(15) 0.0009(19) 0.0216(19) C17 0.060(3) 0.035(2) 0.037(2) 0.0126(16) -0.0073(19) 0.018(2) C18 0.055(2) 0.0311(18) 0.0187(16) 0.0068(13) -0.0016(15) 0.0075(17) C19 0.070(3) 0.039(2) 0.0280(19) -0.0023(15) 0.0035(18) 0.034(2) C20 0.064(3) 0.091(4) 0.076(4) 0.012(3) -0.001(3) 0.062(3) C21 0.063(3) 0.0317(18) 0.0222(16) 0.0035(13) 0.0006(16) 0.0260(18) C22 0.083(3) 0.036(2) 0.0248(19) 0.0023(15) 0.001(2) 0.024(2) C23 0.091(4) 0.034(2) 0.040(2) 0.0025(17) -0.006(2) 0.033(2) C24 0.054(3) 0.034(2) 0.042(2) 0.0137(17) 0.0184(19) 0.0203(19) C29 0.049(3) 0.041(2) 0.035(2) 0.0004(17) -0.0007(18) -0.0002(19) Si2 0.0203(11) 0.0248(11) 0.0216(10) -0.0007(7) 0.0064(8) 0.0060(8) C25 0.054(6) 0.040(5) 0.025(4) 0.006(3) 0.006(4) 0.003(4) C26 0.027(4) 0.045(5) 0.065(6) 0.014(4) 0.017(4) 0.020(4) C27 0.025(4) 0.023(4) 0.026(4) 0.002(3) 0.007(3) 0.009(3) C28 0.029(4) 0.039(4) 0.032(4) 0.011(3) 0.007(3) 0.016(3) C30 0.037(4) 0.025(4) 0.044(5) 0.005(3) 0.014(3) 0.006(3) Si2A 0.0307(13) 0.0219(10) 0.0239(9) 0.0065(7) 0.0058(8) 0.0065(9) C25A 0.046(5) 0.038(4) 0.022(4) -0.003(3) 0.007(3) -0.004(4) C26A 0.028(4) 0.040(4) 0.071(6) 0.027(4) 0.025(4) 0.012(3) C27A 0.034(4) 0.023(4) 0.027(4) 0.005(3) -0.002(3) 0.008(3) C28A 0.038(5) 0.039(4) 0.052(5) 0.024(4) -0.008(4) 0.005(4) C30A 0.042(5) 0.033(4) 0.037(4) 0.017(3) 0.001(3) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y1 N1 2.216(3) . ? Y1 N2 2.226(4) . ? Y1 O1 2.345(2) . ? Y1 O2 2.373(3) . ? Y1 C9 2.855(3) . ? Y1 C14 2.887(4) . ? Y1 I1A 2.9445(10) . ? Y1 I1 3.1178(12) . ? Y1 Fe1 3.3260(10) . ? Fe1 C11 2.024(3) . ? Fe1 C17 2.032(4) . ? Fe1 C12 2.036(3) . ? Fe1 C16 2.042(4) . ? Fe1 C15 2.046(3) . ? Fe1 C10 2.049(3) . ? Fe1 C18 2.053(4) . ? Fe1 C13 2.053(3) . ? Fe1 C14 2.108(4) . ? Fe1 C9 2.115(3) . ? Si1 N1 1.721(3) . ? Si1 C20 1.870(5) . ? Si1 C19 1.879(4) . ? Si1 C21 1.906(4) . ? N1 C9 1.405(4) . ? N2 C14 1.395(6) . ? N2 Si2A 1.713(4) . ? N2 Si2 1.815(4) . ? O1 C1 1.451(5) . ? O1 C4 1.459(5) . ? O2 C5 1.448(7) . ? O2 C8 1.457(7) . ? C1 C2 1.455(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.445(8) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.488(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.503(7) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.456(8) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.519(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.441(4) . ? C9 C13 1.442(4) . ? C10 C11 1.425(4) . ? C10 H10A 1.0000 . ? C11 C12 1.427(5) . ? C11 H11A 1.0000 . ? C12 C13 1.423(5) . ? C12 H12A 1.0000 . ? C13 H13A 1.0000 . ? C14 C15 1.446(5) . ? C14 C18 1.447(5) . ? C15 C16 1.415(6) . ? C15 H15A 1.0000 . ? C16 C17 1.434(6) . ? C16 H16A 1.0000 . ? C17 C18 1.419(7) . ? C17 H17A 1.0000 . ? C18 H18A 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C24 1.526(6) . ? C21 C22 1.537(5) . ? C21 C23 1.541(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C29 C27 1.525(9) . ? C29 C27A 1.628(9) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? Si2 C26 1.857(9) . ? Si2 C25 1.880(9) . ? Si2 C27 1.913(9) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C30 1.543(10) . ? C27 C28 1.548(12) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? Si2A C26A 1.849(10) . ? Si2A C27A 1.906(9) . ? Si2A C25A 2.268(10) . ? C25A H25D 0.9800 . ? C25A H25E 0.9800 . ? C25A H25F 0.9800 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ? C27A C28A 1.528(12) . ? C27A C30A 1.552(11) . ? C28A H28D 0.9800 . ? C28A H28E 0.9800 . ? C28A H28F 0.9800 . ? C30A H30D 0.9800 . ? C30A H30E 0.9800 . ? C30A H30F 0.9800 . ? 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_3 _geom_angle_publ_flag N1 Y1 N2 133.87(12) . . ? N1 Y1 O1 93.84(10) . . ? N2 Y1 O1 93.63(11) . . ? N1 Y1 O2 92.15(12) . . ? N2 Y1 O2 91.21(14) . . ? O1 Y1 O2 166.13(13) . . ? N1 Y1 C9 28.80(10) . . ? N2 Y1 C9 105.79(11) . . ? O1 Y1 C9 90.28(9) . . ? O2 Y1 C9 100.91(11) . . ? N1 Y1 C14 106.38(10) . . ? N2 Y1 C14 28.05(11) . . ? O1 Y1 C14 91.01(10) . . ? O2 Y1 C14 99.29(14) . . ? C9 Y1 C14 77.89(10) . . ? N1 Y1 I1A 120.02(9) . . ? N2 Y1 I1A 106.03(10) . . ? O1 Y1 I1A 83.50(7) . . ? O2 Y1 I1A 82.67(11) . . ? C9 Y1 I1A 147.87(8) . . ? C14 Y1 I1A 133.50(9) . . ? N1 Y1 I1 106.68(8) . . ? N2 Y1 I1 119.43(10) . . ? O1 Y1 I1 79.04(7) . . ? O2 Y1 I1 87.26(11) . . ? C9 Y1 I1 133.91(8) . . ? C14 Y1 I1 145.98(8) . . ? I1A Y1 I1 14.11(2) . . ? N1 Y1 Fe1 67.81(7) . . ? N2 Y1 Fe1 66.89(9) . . ? O1 Y1 Fe1 88.96(6) . . ? O2 Y1 Fe1 104.89(11) . . ? C9 Y1 Fe1 39.10(7) . . ? C14 Y1 Fe1 38.86(7) . . ? I1A Y1 Fe1 169.38(3) . . ? I1 Y1 Fe1 166.57(3) . . ? C11 Fe1 C17 114.89(18) . . ? C11 Fe1 C12 41.15(14) . . ? C17 Fe1 C12 99.79(17) . . ? C11 Fe1 C16 98.49(17) . . ? C17 Fe1 C16 41.22(17) . . ? C12 Fe1 C16 113.02(17) . . ? C11 Fe1 C15 117.31(15) . . ? C17 Fe1 C15 68.61(17) . . ? C12 Fe1 C15 150.28(16) . . ? C16 Fe1 C15 40.50(18) . . ? C11 Fe1 C10 40.96(13) . . ? C17 Fe1 C10 153.49(18) . . ? C12 Fe1 C10 68.62(13) . . ? C16 Fe1 C10 119.69(15) . . ? C15 Fe1 C10 109.22(14) . . ? C11 Fe1 C18 153.62(17) . . ? C17 Fe1 C18 40.65(19) . . ? C12 Fe1 C18 121.01(15) . . ? C16 Fe1 C18 68.78(18) . . ? C15 Fe1 C18 68.51(15) . . ? C10 Fe1 C18 165.19(17) . . ? C11 Fe1 C13 68.98(13) . . ? C17 Fe1 C13 118.97(15) . . ? C12 Fe1 C13 40.73(13) . . ? C16 Fe1 C13 151.03(16) . . ? C15 Fe1 C13 168.25(16) . . ? C10 Fe1 C13 68.37(13) . . ? C18 Fe1 C13 110.68(14) . . ? C11 Fe1 C14 156.89(14) . . ? C17 Fe1 C14 68.47(19) . . ? C12 Fe1 C14 161.10(14) . . ? C16 Fe1 C14 68.49(18) . . ? C15 Fe1 C14 40.71(15) . . ? C10 Fe1 C14 128.20(14) . . ? C18 Fe1 C14 40.66(15) . . ? C13 Fe1 C14 131.15(14) . . ? C11 Fe1 C9 68.62(13) . . ? C17 Fe1 C9 158.33(15) . . ? C12 Fe1 C9 68.24(13) . . ? C16 Fe1 C9 159.58(15) . . ? C15 Fe1 C9 130.44(15) . . ? C10 Fe1 C9 40.45(12) . . ? C18 Fe1 C9 129.33(16) . . ? C13 Fe1 C9 40.46(12) . . ? C14 Fe1 C9 117.42(15) . . ? C11 Fe1 Y1 120.12(10) . . ? C17 Fe1 Y1 124.76(15) . . ? C12 Fe1 Y1 124.58(10) . . ? C16 Fe1 Y1 122.10(14) . . ? C15 Fe1 Y1 82.21(13) . . ? C10 Fe1 Y1 79.54(9) . . ? C18 Fe1 Y1 85.65(14) . . ? C13 Fe1 Y1 86.04(9) . . ? C14 Fe1 Y1 59.24(12) . . ? C9 Fe1 Y1 58.33(8) . . ? N1 Si1 C20 107.3(2) . . ? N1 Si1 C19 112.13(17) . . ? C20 Si1 C19 108.3(2) . . ? N1 Si1 C21 113.31(15) . . ? C20 Si1 C21 108.0(2) . . ? C19 Si1 C21 107.6(2) . . ? C9 N1 Si1 118.4(2) . . ? C9 N1 Y1 101.7(2) . . ? Si1 N1 Y1 138.27(15) . . ? C14 N2 Si2A 132.2(4) . . ? C14 N2 Si2 107.5(3) . . ? Si2A N2 Si2 24.86(9) . . ? C14 N2 Y1 103.3(2) . . ? Si2A N2 Y1 123.1(3) . . ? Si2 N2 Y1 147.5(2) . . ? C1 O1 C4 108.5(3) . . ? C1 O1 Y1 122.2(2) . . ? C4 O1 Y1 123.1(2) . . ? C5 O2 C8 109.8(4) . . ? C5 O2 Y1 117.6(3) . . ? C8 O2 Y1 132.4(3) . . ? O1 C1 C2 107.6(4) . . ? O1 C1 H1A 110.2 . . ? C2 C1 H1A 110.2 . . ? O1 C1 H1B 110.2 . . ? C2 C1 H1B 110.2 . . ? H1A C1 H1B 108.5 . . ? C3 C2 C1 108.2(4) . . ? C3 C2 H2A 110.1 . . ? C1 C2 H2A 110.1 . . ? C3 C2 H2B 110.1 . . ? C1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? C2 C3 C4 108.0(4) . . ? C2 C3 H3A 110.1 . . ? C4 C3 H3A 110.1 . . ? C2 C3 H3B 110.1 . . ? C4 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? O1 C4 C3 106.2(4) . . ? O1 C4 H4A 110.5 . . ? C3 C4 H4A 110.5 . . ? O1 C4 H4B 110.5 . . ? C3 C4 H4B 110.5 . . ? H4A C4 H4B 108.7 . . ? O2 C5 C6 107.3(5) . . ? O2 C5 H5A 110.2 . . ? C6 C5 H5A 110.2 . . ? O2 C5 H5B 110.2 . . ? C6 C5 H5B 110.2 . . ? H5A C5 H5B 108.5 . . ? C7 C6 C5 100.9(4) . . ? C7 C6 H6A 111.6 . . ? C5 C6 H6A 111.6 . . ? C7 C6 H6B 111.6 . . ? C5 C6 H6B 111.6 . . ? H6A C6 H6B 109.4 . . ? C6 C7 C8 109.4(4) . . ? C6 C7 H7A 109.8 . . ? C8 C7 H7A 109.8 . . ? C6 C7 H7B 109.8 . . ? C8 C7 H7B 109.8 . . ? H7A C7 H7B 108.2 . . ? O2 C8 C7 102.5(5) . . ? O2 C8 H8A 111.3 . . ? C7 C8 H8A 111.3 . . ? O2 C8 H8B 111.3 . . ? C7 C8 H8B 111.3 . . ? H8A C8 H8B 109.2 . . ? N1 C9 C10 126.1(3) . . ? N1 C9 C13 127.7(3) . . ? C10 C9 C13 106.1(3) . . ? N1 C9 Fe1 131.8(2) . . ? C10 C9 Fe1 67.30(18) . . ? C13 C9 Fe1 67.46(18) . . ? N1 C9 Y1 49.47(16) . . ? C10 C9 Y1 108.14(19) . . ? C13 C9 Y1 119.9(2) . . ? Fe1 C9 Y1 82.57(10) . . ? C11 C10 C9 109.1(3) . . ? C11 C10 Fe1 68.59(19) . . ? C9 C10 Fe1 72.26(18) . . ? C11 C10 H10A 125.5 . . ? C9 C10 H10A 125.5 . . ? Fe1 C10 H10A 125.5 . . ? C10 C11 C12 107.7(3) . . ? C10 C11 Fe1 70.45(18) . . ? C12 C11 Fe1 69.88(19) . . ? C10 C11 H11A 126.2 . . ? C12 C11 H11A 126.2 . . ? Fe1 C11 H11A 126.2 . . ? C13 C12 C11 108.2(3) . . ? C13 C12 Fe1 70.28(18) . . ? C11 C12 Fe1 68.97(18) . . ? C13 C12 H12A 125.9 . . ? C11 C12 H12A 125.9 . . ? Fe1 C12 H12A 125.9 . . ? C12 C13 C9 108.8(3) . . ? C12 C13 Fe1 68.99(19) . . ? C9 C13 Fe1 72.08(18) . . ? C12 C13 H13A 125.6 . . ? C9 C13 H13A 125.6 . . ? Fe1 C13 H13A 125.6 . . ? N2 C14 C15 126.7(3) . . ? N2 C14 C18 127.5(3) . . ? C15 C14 C18 105.8(4) . . ? N2 C14 Fe1 130.4(3) . . ? C15 C14 Fe1 67.3(2) . . ? C18 C14 Fe1 67.6(2) . . ? N2 C14 Y1 48.6(2) . . ? C15 C14 Y1 110.9(2) . . ? C18 C14 Y1 117.2(3) . . ? Fe1 C14 Y1 81.89(12) . . ? C16 C15 C14 109.5(3) . . ? C16 C15 Fe1 69.6(2) . . ? C14 C15 Fe1 71.96(19) . . ? C16 C15 H15A 125.3 . . ? C14 C15 H15A 125.3 . . ? Fe1 C15 H15A 125.3 . . ? C15 C16 C17 107.6(4) . . ? C15 C16 Fe1 69.9(2) . . ? C17 C16 Fe1 69.0(2) . . ? C15 C16 H16A 126.2 . . ? C17 C16 H16A 126.2 . . ? Fe1 C16 H16A 126.2 . . ? C18 C17 C16 108.3(4) . . ? C18 C17 Fe1 70.5(2) . . ? C16 C17 Fe1 69.8(2) . . ? C18 C17 H17A 125.8 . . ? C16 C17 H17A 125.8 . . ? Fe1 C17 H17A 125.8 . . ? C17 C18 C14 108.8(4) . . ? C17 C18 Fe1 68.9(2) . . ? C14 C18 Fe1 71.7(2) . . ? C17 C18 H18A 125.6 . . ? C14 C18 H18A 125.6 . . ? Fe1 C18 H18A 125.6 . . ? Si1 C19 H19A 109.5 . . ? Si1 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si1 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si1 C20 H20A 109.5 . . ? Si1 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si1 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C24 C21 C22 109.1(4) . . ? C24 C21 C23 107.2(4) . . ? C22 C21 C23 108.9(3) . . ? C24 C21 Si1 112.2(3) . . ? C22 C21 Si1 109.8(3) . . ? C23 C21 Si1 109.6(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 C29 C27A 27.0(3) . . ? C27 C29 H29A 109.5 . . ? C27A C29 H29A 128.6 . . ? C27 C29 H29B 109.5 . . ? C27A C29 H29B 83.9 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? C27A C29 H29C 111.9 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? N2 Si2 C26 100.7(4) . . ? N2 Si2 C25 106.2(3) . . ? C26 Si2 C25 77.2(5) . . ? N2 Si2 C27 117.4(3) . . ? C26 Si2 C27 109.0(4) . . ? C25 Si2 C27 133.1(5) . . ? Si2 C25 H25A 109.5 . . ? Si2 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si2 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C30 109.2(6) . . ? C29 C27 C28 115.6(6) . . ? C30 C27 C28 106.9(7) . . ? C29 C27 Si2 104.1(5) . . ? C30 C27 Si2 110.7(5) . . ? C28 C27 Si2 110.4(5) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N2 Si2A C26A 115.4(3) . . ? N2 Si2A C27A 106.3(3) . . ? C26A Si2A C27A 108.4(4) . . ? N2 Si2A C25A 101.2(3) . . ? C26A Si2A C25A 134.2(4) . . ? C27A Si2A C25A 85.2(4) . . ? Si2A C25A H25D 109.5 . . ? Si2A C25A H25E 109.5 . . ? H25D C25A H25E 109.5 . . ? Si2A C25A H25F 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? Si2A C26A H26D 109.5 . . ? Si2A C26A H26E 109.5 . . ? H26D C26A H26E 109.5 . . ? Si2A C26A H26F 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C28A C27A C30A 108.7(7) . . ? C28A C27A C29 102.4(7) . . ? C30A C27A C29 108.9(6) . . ? C28A C27A Si2A 111.5(5) . . ? C30A C27A Si2A 108.6(7) . . ? C29 C27A Si2A 116.5(5) . . ? C27A C28A H28D 109.5 . . ? C27A C28A H28E 109.5 . . ? H28D C28A H28E 109.5 . . ? C27A C28A H28F 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C27A C30A H30D 109.5 . . ? C27A C30A H30E 109.5 . . ? H30D C30A H30E 109.5 . . ? C27A C30A H30F 109.5 . . ? H30D C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.887 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 2.226 _refine_diff_density_min -2.618 _refine_diff_density_rms 0.103 #===END data_Y2-naph _database_code_depnum_ccdc_archive 'CCDC 857225' #TrackingRef '- P4_activation_cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H100 Fe2 N4 O2 Si4 Y2, C7 H8' _chemical_formula_sum 'C69 H108 Fe2 N4 O2 Si4 Y2' _chemical_formula_weight 1427.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 22.149(5) _cell_length_b 11.297(2) _cell_length_c 28.352(6) _cell_angle_alpha 90.00 _cell_angle_beta 94.925(2) _cell_angle_gamma 90.00 _cell_volume 7068(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9663 _cell_measurement_theta_min 3.80 _cell_measurement_theta_max 28.33 _exptl_crystal_description block _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.341 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3008 _exptl_absorpt_coefficient_mu 2.141 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7123 _exptl_absorpt_correction_T_max 0.8823 _exptl_absorpt_process_details 'Twinabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45879 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_sigmaI/netI 0.0392 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.75 _diffrn_reflns_theta_max 24.50 _reflns_number_total 11705 _reflns_number_gt 8937 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+13.3552P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11705 _refine_ls_number_parameters 751 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.1226 _refine_ls_wR_factor_gt 0.1150 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 Y1 Y 0.906961(17) 0.17938(4) 0.672863(13) 0.01557(11) Uani 1 1 d . . . Y2 Y 1.096105(17) 0.26014(3) 0.833456(13) 0.01440(11) Uani 1 1 d . . . Fe1 Fe 0.96261(3) 0.25624(5) 0.57749(2) 0.01841(15) Uani 1 1 d . . . Fe2 Fe 1.04551(3) 0.17525(5) 0.93064(2) 0.01728(15) Uani 1 1 d . . . Si1 Si 0.96479(5) -0.12398(11) 0.64849(4) 0.0204(3) Uani 1 1 d . . . Si2 Si 0.77238(6) 0.36151(13) 0.63001(5) 0.0339(3) Uani 1 1 d . . . Si3 Si 1.23395(5) 0.08215(11) 0.87153(4) 0.0189(3) Uani 1 1 d . . . Si4 Si 1.03473(5) 0.55741(11) 0.86281(4) 0.0193(3) Uani 1 1 d . . . N1 N 0.96006(15) 0.0271(3) 0.64558(12) 0.0197(8) Uani 1 1 d . . . N2 N 0.84517(15) 0.3074(3) 0.63207(12) 0.0202(8) Uani 1 1 d . . . N3 N 1.16202(14) 0.1377(3) 0.87295(11) 0.0162(7) Uani 1 1 d . . . N4 N 1.04123(15) 0.4060(3) 0.86365(11) 0.0185(8) Uani 1 1 d . . . O1 O 0.82232(12) 0.0532(3) 0.67444(9) 0.0215(7) Uani 1 1 d . . . O2 O 1.17836(12) 0.3901(3) 0.82728(9) 0.0197(6) Uani 1 1 d . . . C1 C 0.95499(18) 0.3498(4) 0.72958(14) 0.0204(9) Uani 1 1 d . . . H1A H 0.9619 0.4295 0.7156 0.024 Uiso 1 1 calc R . . C2 C 0.89692(19) 0.3248(4) 0.74583(15) 0.0241(10) Uani 1 1 d . . . H2A H 0.8647 0.3871 0.7440 0.029 Uiso 1 1 calc R . . C3 C 0.88541(19) 0.2158(4) 0.76336(14) 0.0232(10) Uani 1 1 d . . . H3A H 0.8450 0.1968 0.7746 0.028 Uiso 1 1 calc R . . C4 C 0.93348(18) 0.1287(4) 0.76631(14) 0.0211(10) Uani 1 1 d . . . H4A H 0.9247 0.0474 0.7779 0.025 Uiso 1 1 calc R . . C5 C 0.99420(18) 0.1621(4) 0.76317(13) 0.0180(9) Uani 1 1 d . . . C6 C 1.04549(18) 0.0920(4) 0.77825(13) 0.0179(9) Uani 1 1 d . . . H6A H 1.0386 0.0127 0.7925 0.022 Uiso 1 1 calc R . . C7 C 1.10313(18) 0.1152(4) 0.76068(14) 0.0203(9) Uani 1 1 d . . . H7A H 1.1349 0.0522 0.7617 0.024 Uiso 1 1 calc R . . C8 C 1.11422(19) 0.2243(4) 0.74250(14) 0.0206(10) Uani 1 1 d . . . H8A H 1.1543 0.2427 0.7305 0.025 Uiso 1 1 calc R . . C9 C 1.06699(18) 0.3122(4) 0.74067(13) 0.0189(9) Uani 1 1 d . . . H9A H 1.0758 0.3934 0.7290 0.023 Uiso 1 1 calc R . . C10 C 1.00616(18) 0.2789(4) 0.74424(13) 0.0177(9) Uani 1 1 d . . . C11 C 0.98669(18) 0.0897(4) 0.61011(14) 0.0182(9) Uani 1 1 d . . . C12 C 1.03396(18) 0.1774(4) 0.61837(15) 0.0228(10) Uani 1 1 d . . . H12A H 1.0515 0.2056 0.6501 0.027 Uiso 1 1 calc R . . C13 C 1.05166(19) 0.2164(4) 0.57393(16) 0.0274(11) Uani 1 1 d . . . H13A H 1.0847 0.2742 0.5690 0.033 Uiso 1 1 calc R . . C14 C 1.01515(19) 0.1565(4) 0.53782(16) 0.0268(11) Uani 1 1 d . . . H14A H 1.0181 0.1646 0.5030 0.032 Uiso 1 1 calc R . . C15 C 0.97424(19) 0.0822(4) 0.55975(15) 0.0226(10) Uani 1 1 d . . . H15A H 0.9428 0.0306 0.5428 0.027 Uiso 1 1 calc R . . C16 C 0.88307(18) 0.3398(4) 0.59711(15) 0.0198(9) Uani 1 1 d . . . C17 C 0.93527(19) 0.4158(4) 0.60360(15) 0.0230(10) Uani 1 1 d . . . H17A H 0.9514 0.4526 0.6342 0.028 Uiso 1 1 calc R . . C18 C 0.9597(2) 0.4313(4) 0.55917(16) 0.0278(11) Uani 1 1 d . . . H18A H 0.9952 0.4820 0.5529 0.033 Uiso 1 1 calc R . . C19 C 0.9243(2) 0.3626(4) 0.52521(15) 0.0264(10) Uani 1 1 d . . . H19A H 0.9303 0.3564 0.4908 0.032 Uiso 1 1 calc R . . C20 C 0.87806(19) 0.3056(4) 0.54862(15) 0.0231(10) Uani 1 1 d . . . H20A H 0.8467 0.2509 0.5334 0.028 Uiso 1 1 calc R . . C21 C 0.9209(2) -0.2007(4) 0.59754(17) 0.0357(12) Uani 1 1 d . . . H21A H 0.9415 -0.1890 0.5686 0.054 Uiso 1 1 calc R . . H21B H 0.8799 -0.1675 0.5931 0.054 Uiso 1 1 calc R . . H21C H 0.9185 -0.2856 0.6043 0.054 Uiso 1 1 calc R . . C22 C 0.9328(2) -0.1707(4) 0.70447(16) 0.0299(11) Uani 1 1 d . . . H22A H 0.8897 -0.1501 0.7029 0.045 Uiso 1 1 calc R . . H22B H 0.9545 -0.1301 0.7314 0.045 Uiso 1 1 calc R . . H22C H 0.9375 -0.2565 0.7085 0.045 Uiso 1 1 calc R . . C23 C 1.0452(2) -0.1842(4) 0.65001(16) 0.0242(10) Uani 1 1 d . . . C24 C 1.0761(2) -0.1492(5) 0.6052(2) 0.0482(15) Uani 1 1 d . . . H24A H 1.1178 -0.1792 0.6077 0.072 Uiso 1 1 calc R . . H24B H 1.0766 -0.0627 0.6023 0.072 Uiso 1 1 calc R . . H24C H 1.0535 -0.1833 0.5772 0.072 Uiso 1 1 calc R . . C25 C 1.0448(2) -0.3202(4) 0.6531(2) 0.0417(14) Uani 1 1 d . . . H25A H 1.0865 -0.3499 0.6545 0.063 Uiso 1 1 calc R . . H25B H 1.0214 -0.3527 0.6252 0.063 Uiso 1 1 calc R . . H25C H 1.0262 -0.3446 0.6817 0.063 Uiso 1 1 calc R . . C26 C 1.0833(2) -0.1364(5) 0.69309(18) 0.0376(13) Uani 1 1 d . . . H26A H 1.1242 -0.1697 0.6941 0.056 Uiso 1 1 calc R . . H26B H 1.0646 -0.1587 0.7219 0.056 Uiso 1 1 calc R . . H26C H 1.0855 -0.0499 0.6910 0.056 Uiso 1 1 calc R . . C27 C 0.7220(2) 0.3197(5) 0.57514(17) 0.0339(3) Uani 1 1 d . . . H27A H 0.7168 0.2335 0.5740 0.051 Uiso 1 1 calc R . . H27B H 0.7407 0.3461 0.5469 0.051 Uiso 1 1 calc R . . H27C H 0.6823 0.3577 0.5761 0.051 Uiso 1 1 calc R . . C28 C 0.7373(2) 0.3054(5) 0.68389(17) 0.0335(12) Uani 1 1 d . . . H28A H 0.7641 0.3235 0.7123 0.050 Uiso 1 1 calc R . . H28B H 0.7316 0.2195 0.6813 0.050 Uiso 1 1 calc R . . H28C H 0.6980 0.3438 0.6861 0.050 Uiso 1 1 calc R . . C29 C 0.7706(2) 0.5287(5) 0.63170(19) 0.0412(13) Uani 1 1 d . . . C30 C 0.7887(3) 0.5792(5) 0.5837(2) 0.0553(17) Uani 1 1 d . . . H30A H 0.7839 0.6654 0.5835 0.083 Uiso 1 1 calc R . . H30B H 0.7626 0.5447 0.5576 0.083 Uiso 1 1 calc R . . H30C H 0.8311 0.5592 0.5799 0.083 Uiso 1 1 calc R . . C31 C 0.8147(2) 0.5718(5) 0.67390(19) 0.0393(13) Uani 1 1 d . . . H31A H 0.8149 0.6585 0.6747 0.059 Uiso 1 1 calc R . . H31B H 0.8557 0.5429 0.6699 0.059 Uiso 1 1 calc R . . H31C H 0.8013 0.5412 0.7036 0.059 Uiso 1 1 calc R . . C32 C 0.7042(2) 0.5723(5) 0.6365(2) 0.0527(16) Uani 1 1 d . . . H32A H 0.7026 0.6587 0.6337 0.079 Uiso 1 1 calc R . . H32B H 0.6917 0.5487 0.6675 0.079 Uiso 1 1 calc R . . H32C H 0.6769 0.5367 0.6115 0.079 Uiso 1 1 calc R . . C33 C 0.7940(2) 0.0171(5) 0.62829(16) 0.0382(13) Uani 1 1 d . . . H33A H 0.7763 0.0867 0.6110 0.046 Uiso 1 1 calc R . . H33B H 0.8246 -0.0190 0.6092 0.046 Uiso 1 1 calc R . . C34 C 0.7481(3) -0.0660(6) 0.63592(19) 0.0578(13) Uani 1 1 d . . . H34A H 0.7555 -0.1405 0.6189 0.069 Uiso 1 1 calc R . . H34B H 0.7081 -0.0345 0.6236 0.069 Uiso 1 1 calc R . . C35 C 0.7485(3) -0.0899(6) 0.68805(18) 0.0578(13) Uani 1 1 d . . . H35A H 0.7070 -0.0837 0.6984 0.069 Uiso 1 1 calc R . . H35B H 0.7645 -0.1699 0.6958 0.069 Uiso 1 1 calc R . . C36 C 0.7886(2) 0.0026(4) 0.71112(15) 0.0264(10) Uani 1 1 d . . . H36A H 0.7642 0.0643 0.7254 0.032 Uiso 1 1 calc R . . H36B H 0.8166 -0.0328 0.7364 0.032 Uiso 1 1 calc R . . C37 C 1.20884(19) 0.4444(4) 0.78932(15) 0.0240(10) Uani 1 1 d . . . H37A H 1.1796 0.4892 0.7678 0.029 Uiso 1 1 calc R . . H37B H 1.2283 0.3832 0.7707 0.029 Uiso 1 1 calc R . . C38 C 1.2563(3) 0.5271(5) 0.81314(18) 0.0496(11) Uani 1 1 d . . . H38A H 1.2976 0.4957 0.8106 0.060 Uiso 1 1 calc R . . H38B H 1.2534 0.6068 0.7986 0.060 Uiso 1 1 calc R . . C39 C 1.2418(3) 0.5316(5) 0.86404(18) 0.0496(11) Uani 1 1 d . . . H39A H 1.2796 0.5345 0.8853 0.060 Uiso 1 1 calc R . . H39B H 1.2175 0.6030 0.8697 0.060 Uiso 1 1 calc R . . C40 C 1.2083(2) 0.4273(4) 0.87296(15) 0.0278(11) Uani 1 1 d . . . H40A H 1.1778 0.4443 0.8957 0.033 Uiso 1 1 calc R . . H40B H 1.2357 0.3644 0.8864 0.033 Uiso 1 1 calc R . . C41 C 1.12656(18) 0.1022(4) 0.90957(14) 0.0185(9) Uani 1 1 d . . . C42 C 1.13230(18) 0.1398(4) 0.95784(14) 0.0216(10) Uani 1 1 d . . . H42A H 1.1620 0.1995 0.9718 0.026 Uiso 1 1 calc R . . C43 C 1.08998(19) 0.0771(4) 0.98277(15) 0.0244(10) Uani 1 1 d . . . H43A H 1.0851 0.0839 1.0174 0.029 Uiso 1 1 calc R . . C44 C 1.05629(19) 0.0028(4) 0.95072(16) 0.0255(10) Uani 1 1 d . . . H44A H 1.0232 -0.0522 0.9586 0.031 Uiso 1 1 calc R . . C45 C 1.07741(18) 0.0183(4) 0.90545(15) 0.0218(10) Uani 1 1 d . . . H45A H 1.0614 -0.0229 0.8758 0.026 Uiso 1 1 calc R . . C46 C 1.01571(18) 0.3394(4) 0.89848(14) 0.0173(9) Uani 1 1 d . . . C47 C 1.0270(2) 0.3461(4) 0.94895(15) 0.0226(10) Uani 1 1 d . . . H47A H 1.0559 0.4015 0.9666 0.027 Uiso 1 1 calc R . . C48 C 0.9882(2) 0.2644(4) 0.96974(16) 0.0293(11) Uani 1 1 d . . . H48A H 0.9846 0.2539 1.0044 0.035 Uiso 1 1 calc R . . C49 C 0.95470(19) 0.2013(4) 0.93268(16) 0.0264(10) Uani 1 1 d . . . H49A H 0.9237 0.1386 0.9367 0.032 Uiso 1 1 calc R . . C50 C 0.97210(18) 0.2453(4) 0.88908(16) 0.0237(10) Uani 1 1 d . . . H50A H 0.9566 0.2162 0.8570 0.028 Uiso 1 1 calc R . . C51 C 1.26583(19) 0.1438(4) 0.81753(15) 0.0236(10) Uani 1 1 d . . . H51A H 1.2703 0.2298 0.8208 0.035 Uiso 1 1 calc R . . H51B H 1.2383 0.1258 0.7895 0.035 Uiso 1 1 calc R . . H51C H 1.3055 0.1080 0.8140 0.035 Uiso 1 1 calc R . . C52 C 1.28619(19) 0.1247(4) 0.92505(15) 0.0276(11) Uani 1 1 d . . . H52A H 1.2918 0.2108 0.9256 0.041 Uiso 1 1 calc R . . H52B H 1.3255 0.0859 0.9234 0.041 Uiso 1 1 calc R . . H52C H 1.2684 0.0996 0.9539 0.041 Uiso 1 1 calc R . . C53 C 1.23614(19) -0.0865(4) 0.86787(16) 0.0260(10) Uani 1 1 d . . . C54 C 1.1921(2) -0.1295(4) 0.82749(17) 0.0299(11) Uani 1 1 d . . . H54A H 1.1932 -0.2162 0.8261 0.045 Uiso 1 1 calc R . . H54B H 1.2036 -0.0968 0.7975 0.045 Uiso 1 1 calc R . . H54C H 1.1510 -0.1034 0.8328 0.045 Uiso 1 1 calc R . . C55 C 1.2194(2) -0.1396(4) 0.91506(18) 0.0363(12) Uani 1 1 d . . . H55A H 1.2233 -0.2260 0.9140 0.054 Uiso 1 1 calc R . . H55B H 1.1776 -0.1184 0.9201 0.054 Uiso 1 1 calc R . . H55C H 1.2468 -0.1083 0.9411 0.054 Uiso 1 1 calc R . . C56 C 1.3006(2) -0.1282(4) 0.85970(18) 0.0356(12) Uani 1 1 d . . . H56A H 1.3018 -0.2149 0.8595 0.053 Uiso 1 1 calc R . . H56B H 1.3292 -0.0981 0.8852 0.053 Uiso 1 1 calc R . . H56C H 1.3117 -0.0981 0.8292 0.053 Uiso 1 1 calc R . . C57 C 1.0643(2) 0.6105(4) 0.80664(16) 0.0299(11) Uani 1 1 d . . . H57A H 1.1078 0.5933 0.8074 0.045 Uiso 1 1 calc R . . H57B H 1.0578 0.6960 0.8035 0.045 Uiso 1 1 calc R . . H57C H 1.0429 0.5698 0.7796 0.045 Uiso 1 1 calc R . . C58 C 1.0798(2) 0.6305(4) 0.91406(15) 0.0267(10) Uani 1 1 d . . . H58A H 1.1219 0.6027 0.9156 0.040 Uiso 1 1 calc R . . H58B H 1.0622 0.6104 0.9436 0.040 Uiso 1 1 calc R . . H58C H 1.0789 0.7166 0.9097 0.040 Uiso 1 1 calc R . . C59 C 0.95344(19) 0.6135(4) 0.86418(15) 0.0248(10) Uani 1 1 d . . . C60 C 0.9146(2) 0.5663(5) 0.82115(19) 0.0429(14) Uani 1 1 d . . . H60A H 0.8735 0.5986 0.8210 0.064 Uiso 1 1 calc R . . H60B H 0.9129 0.4797 0.8227 0.064 Uiso 1 1 calc R . . H60C H 0.9324 0.5903 0.7922 0.064 Uiso 1 1 calc R . . C61 C 0.9526(2) 0.7503(4) 0.8623(2) 0.0412(13) Uani 1 1 d . . . H61A H 0.9111 0.7786 0.8645 0.062 Uiso 1 1 calc R . . H61B H 0.9671 0.7770 0.8324 0.062 Uiso 1 1 calc R . . H61C H 0.9790 0.7819 0.8889 0.062 Uiso 1 1 calc R . . C62 C 0.9253(2) 0.5740(5) 0.90928(18) 0.0390(13) Uani 1 1 d . . . H62A H 0.8845 0.6072 0.9095 0.059 Uiso 1 1 calc R . . H62B H 0.9505 0.6021 0.9371 0.059 Uiso 1 1 calc R . . H62C H 0.9230 0.4873 0.9100 0.059 Uiso 1 1 calc R . . C1S C 0.72360(19) 0.8881(4) 0.50910(14) 0.0239(10) Uani 1 1 d . . . C2S C 0.7121(2) 1.0083(4) 0.50339(14) 0.0256(10) Uani 1 1 d . . . H2SA H 0.6731 1.0384 0.5083 0.031 Uiso 1 1 calc R . . C3S C 0.75647(19) 1.0842(4) 0.49077(14) 0.0256(10) Uani 1 1 d . . . H3SA H 0.7477 1.1662 0.4870 0.031 Uiso 1 1 calc R . . C4S C 0.8136(2) 1.0429(4) 0.48345(15) 0.0275(11) Uani 1 1 d . . . H4SA H 0.8440 1.0957 0.4746 0.033 Uiso 1 1 calc R . . C5S C 0.8257(2) 0.9238(5) 0.48922(15) 0.0296(11) Uani 1 1 d . . . H5SA H 0.8648 0.8944 0.4843 0.035 Uiso 1 1 calc R . . C6S C 0.7812(2) 0.8466(4) 0.50208(15) 0.0259(10) Uani 1 1 d . . . H6SA H 0.7902 0.7648 0.5061 0.031 Uiso 1 1 calc R . . C7S C 0.6746(2) 0.8046(5) 0.52227(17) 0.0331(12) Uani 1 1 d . . . H7SA H 0.6909 0.7525 0.5479 0.050 Uiso 1 1 calc R . . H7SB H 0.6605 0.7568 0.4946 0.050 Uiso 1 1 calc R . . H7SC H 0.6407 0.8503 0.5328 0.050 Uiso 1 1 calc R . . 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 Y1 0.0137(2) 0.0197(2) 0.0131(2) -0.00077(16) -0.00002(15) 0.00012(16) Y2 0.0132(2) 0.0182(2) 0.0117(2) -0.00145(16) 0.00044(15) -0.00020(16) Fe1 0.0160(3) 0.0226(3) 0.0172(3) 0.0001(3) 0.0041(2) -0.0010(3) Fe2 0.0157(3) 0.0203(3) 0.0163(3) -0.0002(2) 0.0044(2) -0.0016(2) Si1 0.0187(6) 0.0224(7) 0.0194(6) -0.0009(5) -0.0024(5) 0.0004(5) Si2 0.0263(7) 0.0436(9) 0.0322(7) 0.0046(6) 0.0051(6) 0.0057(6) Si3 0.0150(6) 0.0238(7) 0.0179(6) 0.0003(5) 0.0017(5) 0.0023(5) Si4 0.0199(6) 0.0200(6) 0.0178(6) -0.0018(5) 0.0004(5) 0.0013(5) N1 0.0204(19) 0.021(2) 0.0176(18) 0.0017(15) 0.0000(15) 0.0007(15) N2 0.0177(18) 0.025(2) 0.0180(18) 0.0049(15) 0.0042(15) 0.0032(16) N3 0.0156(17) 0.0214(19) 0.0121(17) 0.0039(14) 0.0038(14) -0.0010(15) N4 0.0196(18) 0.0192(19) 0.0167(18) -0.0001(15) 0.0021(14) 0.0013(15) O1 0.0204(15) 0.0286(17) 0.0158(15) 0.0013(13) 0.0024(12) -0.0071(13) O2 0.0211(15) 0.0256(17) 0.0121(14) -0.0001(12) -0.0005(12) -0.0050(13) C1 0.022(2) 0.022(2) 0.016(2) -0.0060(18) -0.0050(17) 0.0015(18) C2 0.019(2) 0.030(3) 0.023(2) -0.012(2) -0.0002(18) 0.0041(19) C3 0.017(2) 0.039(3) 0.013(2) -0.0084(19) -0.0007(17) -0.002(2) C4 0.024(2) 0.026(3) 0.013(2) -0.0008(18) 0.0014(17) -0.0043(19) C5 0.024(2) 0.022(2) 0.0079(19) -0.0035(17) 0.0003(17) -0.0011(18) C6 0.020(2) 0.019(2) 0.013(2) -0.0015(17) -0.0062(17) -0.0008(18) C7 0.018(2) 0.027(3) 0.015(2) -0.0110(19) -0.0016(17) 0.0016(19) C8 0.017(2) 0.033(3) 0.012(2) -0.0061(18) 0.0002(17) -0.0028(19) C9 0.021(2) 0.023(2) 0.012(2) -0.0018(17) -0.0001(17) -0.0037(18) C10 0.023(2) 0.021(2) 0.0083(19) -0.0059(17) -0.0014(17) 0.0014(18) C11 0.016(2) 0.019(2) 0.019(2) -0.0034(18) 0.0017(17) 0.0052(17) C12 0.015(2) 0.029(3) 0.024(2) -0.001(2) 0.0015(18) 0.0028(19) C13 0.017(2) 0.032(3) 0.034(3) 0.003(2) 0.009(2) 0.001(2) C14 0.021(2) 0.038(3) 0.023(2) -0.001(2) 0.0087(19) 0.009(2) C15 0.022(2) 0.025(2) 0.020(2) -0.0018(19) 0.0013(18) 0.0049(19) C16 0.018(2) 0.020(2) 0.021(2) 0.0051(18) 0.0031(18) 0.0029(18) C17 0.024(2) 0.021(2) 0.025(2) 0.0025(19) 0.0057(19) -0.0005(19) C18 0.032(3) 0.024(3) 0.029(3) 0.002(2) 0.010(2) -0.003(2) C19 0.031(3) 0.030(3) 0.019(2) 0.006(2) 0.0037(19) 0.004(2) C20 0.022(2) 0.026(3) 0.022(2) 0.0034(19) 0.0002(18) 0.0030(19) C21 0.037(3) 0.032(3) 0.036(3) -0.003(2) -0.010(2) -0.004(2) C22 0.028(3) 0.028(3) 0.035(3) 0.007(2) 0.007(2) 0.002(2) C23 0.025(2) 0.019(2) 0.028(2) -0.0034(19) -0.0004(19) 0.0034(19) C24 0.042(3) 0.054(4) 0.052(3) 0.005(3) 0.024(3) 0.024(3) C25 0.033(3) 0.026(3) 0.064(4) -0.003(3) -0.006(3) 0.009(2) C26 0.023(2) 0.037(3) 0.051(3) -0.018(3) -0.009(2) 0.007(2) C27 0.0263(7) 0.0436(9) 0.0322(7) 0.0046(6) 0.0051(6) 0.0057(6) C28 0.024(2) 0.041(3) 0.037(3) 0.008(2) 0.012(2) 0.009(2) C29 0.031(3) 0.049(3) 0.044(3) 0.003(3) 0.005(2) 0.008(3) C30 0.048(3) 0.049(4) 0.072(4) 0.030(3) 0.023(3) 0.018(3) C31 0.039(3) 0.029(3) 0.049(3) -0.016(2) -0.001(2) -0.005(2) C32 0.039(3) 0.050(4) 0.072(4) 0.015(3) 0.020(3) 0.021(3) C33 0.040(3) 0.056(4) 0.017(2) -0.008(2) -0.002(2) -0.020(3) C34 0.059(3) 0.081(3) 0.032(2) 0.008(2) -0.0014(19) -0.047(3) C35 0.059(3) 0.081(3) 0.032(2) 0.008(2) -0.0014(19) -0.047(3) C36 0.026(2) 0.031(3) 0.023(2) 0.002(2) 0.0095(19) -0.008(2) C37 0.022(2) 0.029(3) 0.022(2) 0.0029(19) 0.0067(18) -0.005(2) C38 0.057(3) 0.056(3) 0.035(2) 0.0039(19) -0.0023(19) -0.032(2) C39 0.057(3) 0.056(3) 0.035(2) 0.0039(19) -0.0023(19) -0.032(2) C40 0.029(3) 0.038(3) 0.016(2) -0.004(2) -0.0021(19) -0.005(2) C41 0.015(2) 0.021(2) 0.020(2) 0.0046(18) 0.0042(17) 0.0033(18) C42 0.018(2) 0.028(3) 0.018(2) 0.0014(19) 0.0009(18) -0.0004(19) C43 0.021(2) 0.034(3) 0.018(2) 0.007(2) 0.0036(18) 0.002(2) C44 0.021(2) 0.021(2) 0.036(3) 0.010(2) 0.010(2) 0.0001(19) C45 0.019(2) 0.020(2) 0.028(2) -0.0013(19) 0.0063(18) 0.0004(18) C46 0.015(2) 0.017(2) 0.020(2) -0.0032(18) 0.0035(17) 0.0048(17) C47 0.027(2) 0.021(2) 0.019(2) -0.0042(18) 0.0057(19) 0.0002(19) C48 0.034(3) 0.031(3) 0.025(2) 0.002(2) 0.015(2) 0.007(2) C49 0.019(2) 0.023(2) 0.039(3) 0.000(2) 0.010(2) 0.0004(19) C50 0.014(2) 0.027(3) 0.030(2) -0.002(2) 0.0019(18) 0.0030(19) C51 0.018(2) 0.030(3) 0.024(2) -0.0016(19) 0.0057(18) 0.0022(19) C52 0.020(2) 0.038(3) 0.024(2) -0.007(2) -0.0013(19) 0.001(2) C53 0.023(2) 0.026(3) 0.030(3) 0.002(2) 0.0016(19) 0.006(2) C54 0.031(3) 0.022(3) 0.036(3) -0.003(2) 0.001(2) 0.005(2) C55 0.040(3) 0.028(3) 0.042(3) 0.010(2) 0.008(2) 0.005(2) C56 0.032(3) 0.032(3) 0.043(3) -0.002(2) 0.004(2) 0.009(2) C57 0.037(3) 0.025(3) 0.028(3) 0.002(2) 0.005(2) 0.004(2) C58 0.027(2) 0.027(3) 0.026(2) -0.005(2) -0.003(2) 0.001(2) C59 0.025(2) 0.021(2) 0.028(2) -0.008(2) 0.0003(19) 0.0040(19) C60 0.029(3) 0.050(4) 0.047(3) -0.020(3) -0.010(2) 0.011(2) C61 0.037(3) 0.029(3) 0.058(4) -0.006(3) 0.003(3) 0.011(2) C62 0.025(3) 0.050(3) 0.044(3) 0.000(3) 0.011(2) 0.009(2) C1S 0.021(2) 0.038(3) 0.012(2) -0.0006(19) -0.0035(17) -0.004(2) C2S 0.022(2) 0.038(3) 0.017(2) 0.001(2) -0.0008(18) 0.003(2) C3S 0.030(3) 0.029(3) 0.017(2) 0.0005(19) -0.0026(19) 0.002(2) C4S 0.024(2) 0.039(3) 0.019(2) 0.000(2) 0.0021(19) -0.010(2) C5S 0.016(2) 0.051(3) 0.022(2) -0.009(2) 0.0009(18) 0.005(2) C6S 0.028(3) 0.028(3) 0.020(2) -0.0010(19) -0.0044(19) 0.001(2) C7S 0.029(3) 0.041(3) 0.028(3) 0.003(2) -0.001(2) -0.010(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y1 N2 2.243(3) . ? Y1 N1 2.258(3) . ? Y1 O1 2.359(3) . ? Y1 C2 2.666(4) . ? Y1 C1 2.671(4) . ? Y1 C3 2.681(4) . ? Y1 C4 2.725(4) . ? Y1 C11 2.802(4) . ? Y1 C16 2.826(4) . ? Y1 Fe1 3.1871(9) . ? Y2 N3 2.240(3) . ? Y2 N4 2.259(3) . ? Y2 O2 2.358(3) . ? Y2 C6 2.648(4) . ? Y2 C7 2.649(4) . ? Y2 C8 2.674(4) . ? Y2 C9 2.719(4) . ? Y2 C46 2.817(4) . ? Y2 C41 2.836(4) . ? Y2 Fe2 3.2090(9) . ? Fe1 C14 2.028(4) . ? Fe1 C13 2.034(4) . ? Fe1 C19 2.036(4) . ? Fe1 C18 2.044(5) . ? Fe1 C15 2.051(4) . ? Fe1 C20 2.055(4) . ? Fe1 C17 2.059(4) . ? Fe1 C12 2.078(4) . ? Fe1 C16 2.115(4) . ? Fe1 C11 2.144(4) . ? Fe2 C48 2.024(4) . ? Fe2 C43 2.034(4) . ? Fe2 C44 2.038(4) . ? Fe2 C49 2.038(4) . ? Fe2 C42 2.048(4) . ? Fe2 C47 2.049(4) . ? Fe2 C45 2.059(4) . ? Fe2 C50 2.080(4) . ? Fe2 C41 2.108(4) . ? Fe2 C46 2.145(4) . ? Si1 N1 1.711(4) . ? Si1 C22 1.869(5) . ? Si1 C21 1.882(5) . ? Si1 C23 1.904(4) . ? Si2 N2 1.721(4) . ? Si2 C28 1.882(5) . ? Si2 C29 1.890(6) . ? Si2 C27 1.895(5) . ? Si3 N3 1.716(3) . ? Si3 C51 1.874(4) . ? Si3 C52 1.890(4) . ? Si3 C53 1.909(5) . ? Si4 N4 1.716(4) . ? Si4 C57 1.872(5) . ? Si4 C58 1.882(4) . ? Si4 C59 1.912(4) . ? N1 C11 1.400(5) . ? N2 C16 1.402(5) . ? N3 C41 1.413(5) . ? N4 C46 1.399(5) . ? O1 C36 1.450(5) . ? O1 C33 1.459(5) . ? O2 C37 1.454(5) . ? O2 C40 1.465(5) . ? C1 C10 1.421(6) . ? C1 C2 1.431(6) . ? C1 H1A 1.0000 . ? C2 C3 1.361(6) . ? C2 H2A 1.0000 . ? C3 C4 1.446(6) . ? C3 H3A 1.0000 . ? C4 C5 1.407(6) . ? C4 H4A 1.0000 . ? C5 C6 1.420(6) . ? C5 C10 1.457(6) . ? C6 C7 1.434(6) . ? C6 H6A 1.0000 . ? C7 C8 1.366(6) . ? C7 H7A 1.0000 . ? C8 C9 1.440(6) . ? C8 H8A 1.0000 . ? C9 C10 1.411(6) . ? C9 H9A 1.0000 . ? C11 C15 1.433(6) . ? C11 C12 1.446(6) . ? C12 C13 1.421(6) . ? C12 H12A 1.0000 . ? C13 C14 1.421(6) . ? C13 H13A 1.0000 . ? C14 C15 1.417(6) . ? C14 H14A 1.0000 . ? C15 H15A 1.0000 . ? C16 C20 1.423(6) . ? C16 C17 1.439(6) . ? C17 C18 1.424(6) . ? C17 H17A 1.0000 . ? C18 C19 1.420(6) . ? C18 H18A 1.0000 . ? C19 C20 1.421(6) . ? C19 H19A 1.0000 . ? C20 H20A 1.0000 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C26 1.523(6) . ? C23 C25 1.539(6) . ? C23 C24 1.545(7) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C31 1.557(7) . ? C29 C30 1.560(7) . ? C29 C32 1.567(7) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.414(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.502(7) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.486(7) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.521(6) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.506(7) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.426(7) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.428(6) . ? C41 C45 1.441(6) . ? C42 C43 1.412(6) . ? C42 H42A 1.0000 . ? C43 C44 1.404(6) . ? C43 H43A 1.0000 . ? C44 C45 1.414(6) . ? C44 H44A 1.0000 . ? C45 H45A 1.0000 . ? C46 C47 1.433(6) . ? C46 C50 1.446(6) . ? C47 C48 1.422(6) . ? C47 H47A 1.0000 . ? C48 C49 1.424(7) . ? C48 H48A 1.0000 . ? C49 C50 1.416(6) . ? C49 H49A 1.0000 . ? C50 H50A 1.0000 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.519(6) . ? C53 C56 1.539(6) . ? C53 C55 1.540(6) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C60 1.528(6) . ? C59 C62 1.536(6) . ? C59 C61 1.546(7) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C1S C2S 1.388(6) . ? C1S C6S 1.389(6) . ? C1S C7S 1.508(6) . ? C2S C3S 1.375(6) . ? C2S H2SA 0.9500 . ? C3S C4S 1.381(6) . ? C3S H3SA 0.9500 . ? C4S C5S 1.379(7) . ? C4S H4SA 0.9500 . ? C5S C6S 1.388(6) . ? C5S H5SA 0.9500 . ? C6S H6SA 0.9500 . ? C7S H7SA 0.9800 . ? C7S H7SB 0.9800 . ? C7S H7SC 0.9800 . ? 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_3 _geom_angle_publ_flag N2 Y1 N1 128.86(12) . . ? N2 Y1 O1 87.05(11) . . ? N1 Y1 O1 89.09(11) . . ? N2 Y1 C2 85.13(13) . . ? N1 Y1 C2 144.69(13) . . ? O1 Y1 C2 103.79(12) . . ? N2 Y1 C1 92.27(13) . . ? N1 Y1 C1 124.30(12) . . ? O1 Y1 C1 134.47(12) . . ? C2 Y1 C1 31.11(13) . . ? N2 Y1 C3 104.11(13) . . ? N1 Y1 C3 125.82(13) . . ? O1 Y1 C3 82.39(12) . . ? C2 Y1 C3 29.48(14) . . ? C1 Y1 C3 53.68(14) . . ? N2 Y1 C4 135.07(13) . . ? N1 Y1 C4 95.62(13) . . ? O1 Y1 C4 87.71(11) . . ? C2 Y1 C4 53.15(14) . . ? C1 Y1 C4 61.61(13) . . ? C3 Y1 C4 31.02(13) . . ? N2 Y1 C11 107.20(12) . . ? N1 Y1 C11 29.73(12) . . ? O1 Y1 C11 109.79(11) . . ? C2 Y1 C11 144.57(13) . . ? C1 Y1 C11 113.77(12) . . ? C3 Y1 C11 146.79(12) . . ? C4 Y1 C11 116.52(12) . . ? N2 Y1 C16 29.33(12) . . ? N1 Y1 C16 107.31(12) . . ? O1 Y1 C16 107.75(11) . . ? C2 Y1 C16 99.89(14) . . ? C1 Y1 C16 91.95(13) . . ? C3 Y1 C16 126.29(13) . . ? C4 Y1 C16 152.19(13) . . ? C11 Y1 C16 80.59(12) . . ? N2 Y1 Fe1 69.52(9) . . ? N1 Y1 Fe1 70.50(9) . . ? O1 Y1 Fe1 123.14(7) . . ? C2 Y1 Fe1 123.68(10) . . ? C1 Y1 Fe1 98.71(10) . . ? C3 Y1 Fe1 152.09(10) . . ? C4 Y1 Fe1 144.63(9) . . ? C11 Y1 Fe1 41.33(9) . . ? C16 Y1 Fe1 40.63(8) . . ? N3 Y2 N4 127.57(12) . . ? N3 Y2 O2 86.96(11) . . ? N4 Y2 O2 91.04(11) . . ? N3 Y2 C6 94.43(12) . . ? N4 Y2 C6 122.21(12) . . ? O2 Y2 C6 133.89(11) . . ? N3 Y2 C7 85.90(13) . . ? N4 Y2 C7 144.63(12) . . ? O2 Y2 C7 103.27(11) . . ? C6 Y2 C7 31.41(12) . . ? N3 Y2 C8 104.09(12) . . ? N4 Y2 C8 127.29(13) . . ? O2 Y2 C8 80.89(11) . . ? C6 Y2 C8 54.03(13) . . ? C7 Y2 C8 29.74(13) . . ? N3 Y2 C9 135.04(12) . . ? N4 Y2 C9 96.79(12) . . ? O2 Y2 C9 85.07(11) . . ? C6 Y2 C9 61.98(13) . . ? C7 Y2 C9 53.48(13) . . ? C8 Y2 C9 30.96(12) . . ? N3 Y2 C46 106.89(12) . . ? N4 Y2 C46 29.46(12) . . ? O2 Y2 C46 112.74(11) . . ? C6 Y2 C46 110.82(12) . . ? C7 Y2 C46 142.09(12) . . ? C8 Y2 C46 146.59(12) . . ? C9 Y2 C46 116.98(12) . . ? N3 Y2 C41 29.43(11) . . ? N4 Y2 C41 105.73(12) . . ? O2 Y2 C41 108.26(11) . . ? C6 Y2 C41 93.40(13) . . ? C7 Y2 C41 100.24(13) . . ? C8 Y2 C41 126.36(13) . . ? C9 Y2 C41 153.31(13) . . ? C46 Y2 C41 79.89(12) . . ? N3 Y2 Fe2 69.32(8) . . ? N4 Y2 Fe2 69.74(9) . . ? O2 Y2 Fe2 125.37(6) . . ? C6 Y2 Fe2 97.57(9) . . ? C7 Y2 Fe2 122.16(10) . . ? C8 Y2 Fe2 151.06(10) . . ? C9 Y2 Fe2 145.51(9) . . ? C46 Y2 Fe2 41.07(8) . . ? C41 Y2 Fe2 40.23(8) . . ? C14 Fe1 C13 40.95(18) . . ? C14 Fe1 C19 98.48(18) . . ? C13 Fe1 C19 116.11(18) . . ? C14 Fe1 C18 113.79(19) . . ? C13 Fe1 C18 102.16(19) . . ? C19 Fe1 C18 40.73(18) . . ? C14 Fe1 C15 40.66(18) . . ? C13 Fe1 C15 68.48(18) . . ? C19 Fe1 C15 116.13(18) . . ? C18 Fe1 C15 150.09(17) . . ? C14 Fe1 C20 118.45(18) . . ? C13 Fe1 C20 153.45(18) . . ? C19 Fe1 C20 40.64(17) . . ? C18 Fe1 C20 68.21(18) . . ? C15 Fe1 C20 106.96(18) . . ? C14 Fe1 C17 152.38(18) . . ? C13 Fe1 C17 121.85(18) . . ? C19 Fe1 C17 68.16(18) . . ? C18 Fe1 C17 40.61(17) . . ? C15 Fe1 C17 166.95(17) . . ? C20 Fe1 C17 67.65(18) . . ? C14 Fe1 C12 68.06(18) . . ? C13 Fe1 C12 40.42(17) . . ? C19 Fe1 C12 155.30(18) . . ? C18 Fe1 C12 124.19(18) . . ? C15 Fe1 C12 67.71(17) . . ? C20 Fe1 C12 164.05(17) . . ? C17 Fe1 C12 114.05(18) . . ? C14 Fe1 C16 157.58(18) . . ? C13 Fe1 C16 160.90(18) . . ? C19 Fe1 C16 67.85(17) . . ? C18 Fe1 C16 68.05(17) . . ? C15 Fe1 C16 128.14(17) . . ? C20 Fe1 C16 39.87(16) . . ? C17 Fe1 C16 40.30(16) . . ? C12 Fe1 C16 130.94(16) . . ? C14 Fe1 C11 67.56(17) . . ? C13 Fe1 C11 67.73(17) . . ? C19 Fe1 C11 154.79(17) . . ? C18 Fe1 C11 163.73(17) . . ? C15 Fe1 C11 39.88(16) . . ? C20 Fe1 C11 126.46(17) . . ? C17 Fe1 C11 133.09(16) . . ? C12 Fe1 C11 40.03(16) . . ? C16 Fe1 C11 117.42(16) . . ? C14 Fe1 Y1 126.96(14) . . ? C13 Fe1 Y1 115.41(13) . . ? C19 Fe1 Y1 127.65(13) . . ? C18 Fe1 Y1 118.24(13) . . ? C15 Fe1 Y1 90.73(12) . . ? C20 Fe1 Y1 90.36(12) . . ? C17 Fe1 Y1 77.66(12) . . ? C12 Fe1 Y1 74.99(12) . . ? C16 Fe1 Y1 60.46(11) . . ? C11 Fe1 Y1 59.66(11) . . ? C48 Fe2 C43 99.25(18) . . ? C48 Fe2 C44 112.75(18) . . ? C43 Fe2 C44 40.33(18) . . ? C48 Fe2 C49 41.05(19) . . ? C43 Fe2 C49 118.40(18) . . ? C44 Fe2 C49 102.85(18) . . ? C48 Fe2 C42 120.22(18) . . ? C43 Fe2 C42 40.48(17) . . ? C44 Fe2 C42 67.94(18) . . ? C49 Fe2 C42 156.05(18) . . ? C48 Fe2 C47 40.86(18) . . ? C43 Fe2 C47 115.13(18) . . ? C44 Fe2 C47 148.29(17) . . ? C49 Fe2 C47 68.71(18) . . ? C42 Fe2 C47 106.90(18) . . ? C48 Fe2 C45 150.29(18) . . ? C43 Fe2 C45 67.86(18) . . ? C44 Fe2 C45 40.37(17) . . ? C49 Fe2 C45 120.21(18) . . ? C42 Fe2 C45 67.88(17) . . ? C47 Fe2 C45 168.83(17) . . ? C48 Fe2 C50 67.97(18) . . ? C43 Fe2 C50 157.70(17) . . ? C44 Fe2 C50 126.07(18) . . ? C49 Fe2 C50 40.20(17) . . ? C42 Fe2 C50 161.81(17) . . ? C47 Fe2 C50 67.77(17) . . ? C45 Fe2 C50 113.93(17) . . ? C48 Fe2 C41 159.93(18) . . ? C43 Fe2 C41 67.75(16) . . ? C44 Fe2 C41 67.84(16) . . ? C49 Fe2 C41 158.57(18) . . ? C42 Fe2 C41 40.16(16) . . ? C47 Fe2 C41 129.38(17) . . ? C45 Fe2 C41 40.43(16) . . ? C50 Fe2 C41 129.15(17) . . ? C48 Fe2 C46 67.55(17) . . ? C43 Fe2 C46 153.20(17) . . ? C44 Fe2 C46 165.80(17) . . ? C49 Fe2 C46 67.60(17) . . ? C42 Fe2 C46 124.99(17) . . ? C47 Fe2 C46 39.88(16) . . ? C45 Fe2 C46 134.36(16) . . ? C50 Fe2 C46 39.98(16) . . ? C41 Fe2 C46 117.15(16) . . ? C48 Fe2 Y2 127.11(14) . . ? C43 Fe2 Y2 127.16(12) . . ? C44 Fe2 Y2 118.97(13) . . ? C49 Fe2 Y2 113.54(13) . . ? C42 Fe2 Y2 89.78(12) . . ? C47 Fe2 Y2 91.63(12) . . ? C45 Fe2 Y2 78.70(12) . . ? C50 Fe2 Y2 73.36(12) . . ? C41 Fe2 Y2 60.33(11) . . ? C46 Fe2 Y2 59.61(11) . . ? N1 Si1 C22 107.3(2) . . ? N1 Si1 C21 113.4(2) . . ? C22 Si1 C21 108.3(2) . . ? N1 Si1 C23 114.26(19) . . ? C22 Si1 C23 107.5(2) . . ? C21 Si1 C23 105.9(2) . . ? N2 Si2 C28 107.67(19) . . ? N2 Si2 C29 112.1(2) . . ? C28 Si2 C29 107.8(2) . . ? N2 Si2 C27 115.1(2) . . ? C28 Si2 C27 109.1(2) . . ? C29 Si2 C27 104.9(2) . . ? N3 Si3 C51 107.38(18) . . ? N3 Si3 C52 113.19(18) . . ? C51 Si3 C52 108.3(2) . . ? N3 Si3 C53 113.23(19) . . ? C51 Si3 C53 108.3(2) . . ? C52 Si3 C53 106.3(2) . . ? N4 Si4 C57 107.20(19) . . ? N4 Si4 C58 112.85(19) . . ? C57 Si4 C58 108.4(2) . . ? N4 Si4 C59 114.09(19) . . ? C57 Si4 C59 108.1(2) . . ? C58 Si4 C59 106.1(2) . . ? C11 N1 Si1 120.7(3) . . ? C11 N1 Y1 97.2(2) . . ? Si1 N1 Y1 140.80(19) . . ? C16 N2 Si2 119.9(3) . . ? C16 N2 Y1 99.1(2) . . ? Si2 N2 Y1 140.82(19) . . ? C41 N3 Si3 119.3(3) . . ? C41 N3 Y2 99.4(2) . . ? Si3 N3 Y2 141.33(18) . . ? C46 N4 Si4 120.5(3) . . ? C46 N4 Y2 97.9(2) . . ? Si4 N4 Y2 140.25(19) . . ? C36 O1 C33 109.0(3) . . ? C36 O1 Y1 135.4(2) . . ? C33 O1 Y1 115.6(2) . . ? C37 O2 C40 109.3(3) . . ? C37 O2 Y2 136.7(2) . . ? C40 O2 Y2 114.0(2) . . ? C10 C1 C2 120.7(4) . . ? C10 C1 Y1 92.0(2) . . ? C2 C1 Y1 74.3(2) . . ? C10 C1 H1A 118.5 . . ? C2 C1 H1A 118.5 . . ? Y1 C1 H1A 118.5 . . ? C3 C2 C1 119.9(4) . . ? C3 C2 Y1 75.9(2) . . ? C1 C2 Y1 74.6(2) . . ? C3 C2 H2A 120.1 . . ? C1 C2 H2A 120.1 . . ? Y1 C2 H2A 120.1 . . ? C2 C3 C4 118.5(4) . . ? C2 C3 Y1 74.6(2) . . ? C4 C3 Y1 76.2(2) . . ? C2 C3 H3A 120.8 . . ? C4 C3 H3A 120.8 . . ? Y1 C3 H3A 120.8 . . ? C5 C4 C3 121.1(4) . . ? C5 C4 Y1 90.6(2) . . ? C3 C4 Y1 72.8(2) . . ? C5 C4 H4A 118.7 . . ? C3 C4 H4A 118.7 . . ? Y1 C4 H4A 118.7 . . ? C4 C5 C6 125.2(4) . . ? C4 C5 C10 118.1(4) . . ? C6 C5 C10 116.7(4) . . ? C5 C6 C7 120.4(4) . . ? C5 C6 Y2 93.7(3) . . ? C7 C6 Y2 74.3(2) . . ? C5 C6 H6A 118.4 . . ? C7 C6 H6A 118.4 . . ? Y2 C6 H6A 118.4 . . ? C8 C7 C6 119.4(4) . . ? C8 C7 Y2 76.2(2) . . ? C6 C7 Y2 74.3(2) . . ? C8 C7 H7A 120.3 . . ? C6 C7 H7A 120.3 . . ? Y2 C7 H7A 120.3 . . ? C7 C8 C9 118.8(4) . . ? C7 C8 Y2 74.1(2) . . ? C9 C8 Y2 76.2(2) . . ? C7 C8 H8A 120.6 . . ? C9 C8 H8A 120.6 . . ? Y2 C8 H8A 120.6 . . ? C10 C9 C8 120.6(4) . . ? C10 C9 Y2 91.2(2) . . ? C8 C9 Y2 72.8(2) . . ? C10 C9 H9A 118.9 . . ? C8 C9 H9A 118.9 . . ? Y2 C9 H9A 118.9 . . ? C9 C10 C1 124.8(4) . . ? C9 C10 C5 118.2(4) . . ? C1 C10 C5 116.9(4) . . ? N1 C11 C15 129.0(4) . . ? N1 C11 C12 125.0(4) . . ? C15 C11 C12 106.0(4) . . ? N1 C11 Fe1 130.4(3) . . ? C15 C11 Fe1 66.6(2) . . ? C12 C11 Fe1 67.5(2) . . ? N1 C11 Y1 53.09(19) . . ? C15 C11 Y1 125.2(3) . . ? C12 C11 Y1 97.8(3) . . ? Fe1 C11 Y1 79.01(12) . . ? C13 C12 C11 108.7(4) . . ? C13 C12 Fe1 68.1(2) . . ? C11 C12 Fe1 72.4(2) . . ? C13 C12 H12A 125.7 . . ? C11 C12 H12A 125.7 . . ? Fe1 C12 H12A 125.7 . . ? C14 C13 C12 107.9(4) . . ? C14 C13 Fe1 69.3(2) . . ? C12 C13 Fe1 71.5(2) . . ? C14 C13 H13A 126.0 . . ? C12 C13 H13A 126.0 . . ? Fe1 C13 H13A 126.0 . . ? C15 C14 C13 108.2(4) . . ? C15 C14 Fe1 70.5(2) . . ? C13 C14 Fe1 69.7(3) . . ? C15 C14 H14A 125.9 . . ? C13 C14 H14A 125.9 . . ? Fe1 C14 H14A 125.9 . . ? C14 C15 C11 109.1(4) . . ? C14 C15 Fe1 68.8(3) . . ? C11 C15 Fe1 73.6(2) . . ? C14 C15 H15A 125.4 . . ? C11 C15 H15A 125.4 . . ? Fe1 C15 H15A 125.4 . . ? N2 C16 C20 127.6(4) . . ? N2 C16 C17 126.1(4) . . ? C20 C16 C17 106.3(4) . . ? N2 C16 Fe1 129.2(3) . . ? C20 C16 Fe1 67.8(2) . . ? C17 C16 Fe1 67.8(2) . . ? N2 C16 Y1 51.60(19) . . ? C20 C16 Y1 123.6(3) . . ? C17 C16 Y1 100.9(3) . . ? Fe1 C16 Y1 78.90(12) . . ? C18 C17 C16 108.8(4) . . ? C18 C17 Fe1 69.1(3) . . ? C16 C17 Fe1 71.9(2) . . ? C18 C17 H17A 125.6 . . ? C16 C17 H17A 125.6 . . ? Fe1 C17 H17A 125.6 . . ? C19 C18 C17 107.6(4) . . ? C19 C18 Fe1 69.3(3) . . ? C17 C18 Fe1 70.3(3) . . ? C19 C18 H18A 126.2 . . ? C17 C18 H18A 126.2 . . ? Fe1 C18 H18A 126.2 . . ? C18 C19 C20 108.0(4) . . ? C18 C19 Fe1 70.0(3) . . ? C20 C19 Fe1 70.4(2) . . ? C18 C19 H19A 126.0 . . ? C20 C19 H19A 126.0 . . ? Fe1 C19 H19A 126.0 . . ? C19 C20 C16 109.2(4) . . ? C19 C20 Fe1 69.0(2) . . ? C16 C20 Fe1 72.3(2) . . ? C19 C20 H20A 125.4 . . ? C16 C20 H20A 125.4 . . ? Fe1 C20 H20A 125.4 . . ? Si1 C21 H21A 109.5 . . ? Si1 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si1 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si1 C22 H22A 109.5 . . ? Si1 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Si1 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C26 C23 C25 108.3(4) . . ? C26 C23 C24 108.3(4) . . ? C25 C23 C24 108.0(4) . . ? C26 C23 Si1 110.1(3) . . ? C25 C23 Si1 110.4(3) . . ? C24 C23 Si1 111.7(3) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? Si2 C27 H27A 109.5 . . ? Si2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? Si2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Si2 C28 H28A 109.5 . . ? Si2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? Si2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 C29 C30 111.3(5) . . ? C31 C29 C32 111.5(5) . . ? C30 C29 C32 106.0(4) . . ? C31 C29 Si2 108.6(4) . . ? C30 C29 Si2 109.6(4) . . ? C32 C29 Si2 109.8(4) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 O1 107.9(4) . . ? C34 C33 H33A 110.1 . . ? O1 C33 H33A 110.1 . . ? C34 C33 H33B 110.1 . . ? O1 C33 H33B 110.1 . . ? H33A C33 H33B 108.4 . . ? C33 C34 C35 109.1(4) . . ? C33 C34 H34A 109.9 . . ? C35 C34 H34A 109.9 . . ? C33 C34 H34B 109.9 . . ? C35 C34 H34B 109.9 . . ? H34A C34 H34B 108.3 . . ? C36 C35 C34 105.0(4) . . ? C36 C35 H35A 110.7 . . ? C34 C35 H35A 110.7 . . ? C36 C35 H35B 110.7 . . ? C34 C35 H35B 110.7 . . ? H35A C35 H35B 108.8 . . ? O1 C36 C35 106.7(4) . . ? O1 C36 H36A 110.4 . . ? C35 C36 H36A 110.4 . . ? O1 C36 H36B 110.4 . . ? C35 C36 H36B 110.4 . . ? H36A C36 H36B 108.6 . . ? O2 C37 C38 106.1(4) . . ? O2 C37 H37A 110.5 . . ? C38 C37 H37A 110.5 . . ? O2 C37 H37B 110.5 . . ? C38 C37 H37B 110.5 . . ? H37A C37 H37B 108.7 . . ? C39 C38 C37 104.5(4) . . ? C39 C38 H38A 110.9 . . ? C37 C38 H38A 110.9 . . ? C39 C38 H38B 110.9 . . ? C37 C38 H38B 110.9 . . ? H38A C38 H38B 108.9 . . ? C40 C39 C38 107.4(4) . . ? C40 C39 H39A 110.2 . . ? C38 C39 H39A 110.2 . . ? C40 C39 H39B 110.2 . . ? C38 C39 H39B 110.2 . . ? H39A C39 H39B 108.5 . . ? C39 C40 O2 106.4(4) . . ? C39 C40 H40A 110.4 . . ? O2 C40 H40A 110.4 . . ? C39 C40 H40B 110.4 . . ? O2 C40 H40B 110.4 . . ? H40A C40 H40B 108.6 . . ? N3 C41 C42 127.6(4) . . ? N3 C41 C45 126.2(4) . . ? C42 C41 C45 106.1(4) . . ? N3 C41 Fe2 129.6(3) . . ? C42 C41 Fe2 67.7(2) . . ? C45 C41 Fe2 68.0(2) . . ? N3 C41 Y2 51.18(18) . . ? C42 C41 Y2 122.5(3) . . ? C45 C41 Y2 102.9(3) . . ? Fe2 C41 Y2 79.44(12) . . ? C43 C42 C41 108.8(4) . . ? C43 C42 Fe2 69.2(2) . . ? C41 C42 Fe2 72.2(2) . . ? C43 C42 H42A 125.6 . . ? C41 C42 H42A 125.6 . . ? Fe2 C42 H42A 125.6 . . ? C44 C43 C42 108.4(4) . . ? C44 C43 Fe2 70.0(2) . . ? C42 C43 Fe2 70.3(2) . . ? C44 C43 H43A 125.8 . . ? C42 C43 H43A 125.8 . . ? Fe2 C43 H43A 125.8 . . ? C43 C44 C45 108.3(4) . . ? C43 C44 Fe2 69.6(3) . . ? C45 C44 Fe2 70.6(2) . . ? C43 C44 H44A 125.8 . . ? C45 C44 H44A 125.8 . . ? Fe2 C44 H44A 125.8 . . ? C44 C45 C41 108.3(4) . . ? C44 C45 Fe2 69.0(2) . . ? C41 C45 Fe2 71.6(2) . . ? C44 C45 H45A 125.8 . . ? C41 C45 H45A 125.8 . . ? Fe2 C45 H45A 125.8 . . ? N4 C46 C47 129.1(4) . . ? N4 C46 C50 124.7(4) . . ? C47 C46 C50 106.2(4) . . ? N4 C46 Fe2 129.6(3) . . ? C47 C46 Fe2 66.4(2) . . ? C50 C46 Fe2 67.6(2) . . ? N4 C46 Y2 52.60(19) . . ? C47 C46 Y2 127.2(3) . . ? C50 C46 Y2 95.5(2) . . ? Fe2 C46 Y2 79.32(12) . . ? C48 C47 C46 108.7(4) . . ? C48 C47 Fe2 68.6(3) . . ? C46 C47 Fe2 73.7(2) . . ? C48 C47 H47A 125.6 . . ? C46 C47 H47A 125.6 . . ? Fe2 C47 H47A 125.6 . . ? C47 C48 C49 108.3(4) . . ? C47 C48 Fe2 70.5(2) . . ? C49 C48 Fe2 70.0(3) . . ? C47 C48 H48A 125.9 . . ? C49 C48 H48A 125.9 . . ? Fe2 C48 H48A 125.9 . . ? C50 C49 C48 107.8(4) . . ? C50 C49 Fe2 71.5(2) . . ? C48 C49 Fe2 68.9(2) . . ? C50 C49 H49A 126.1 . . ? C48 C49 H49A 126.1 . . ? Fe2 C49 H49A 126.1 . . ? C49 C50 C46 108.9(4) . . ? C49 C50 Fe2 68.3(2) . . ? C46 C50 Fe2 72.4(2) . . ? C49 C50 H50A 125.5 . . ? C46 C50 H50A 125.5 . . ? Fe2 C50 H50A 125.5 . . ? Si3 C51 H51A 109.5 . . ? Si3 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? Si3 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Si3 C52 H52A 109.5 . . ? Si3 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? Si3 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C56 109.4(4) . . ? C54 C53 C55 110.1(4) . . ? C56 C53 C55 107.8(4) . . ? C54 C53 Si3 110.0(3) . . ? C56 C53 Si3 110.0(3) . . ? C55 C53 Si3 109.4(3) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Si4 C57 H57A 109.5 . . ? Si4 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? Si4 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? Si4 C58 H58A 109.5 . . ? Si4 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? Si4 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C60 C59 C62 108.8(4) . . ? C60 C59 C61 108.5(4) . . ? C62 C59 C61 108.3(4) . . ? C60 C59 Si4 109.6(3) . . ? C62 C59 Si4 111.7(3) . . ? C61 C59 Si4 109.8(3) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C2S C1S C6S 118.3(4) . . ? C2S C1S C7S 120.8(4) . . ? C6S C1S C7S 120.9(4) . . ? C3S C2S C1S 120.8(4) . . ? C3S C2S H2SA 119.6 . . ? C1S C2S H2SA 119.6 . . ? C2S C3S C4S 120.9(4) . . ? C2S C3S H3SA 119.6 . . ? C4S C3S H3SA 119.6 . . ? C5S C4S C3S 118.9(4) . . ? C5S C4S H4SA 120.6 . . ? C3S C4S H4SA 120.6 . . ? C4S C5S C6S 120.6(4) . . ? C4S C5S H5SA 119.7 . . ? C6S C5S H5SA 119.7 . . ? C5S C6S C1S 120.5(4) . . ? C5S C6S H6SA 119.8 . . ? C1S C6S H6SA 119.8 . . ? C1S C7S H7SA 109.5 . . ? C1S C7S H7SB 109.5 . . ? H7SA C7S H7SB 109.5 . . ? C1S C7S H7SC 109.5 . . ? H7SA C7S H7SC 109.5 . . ? H7SB C7S H7SC 109.5 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 3.754 _refine_diff_density_min -1.156 _refine_diff_density_rms 0.089 #===END data_Sc3P7 _database_code_depnum_ccdc_archive 'CCDC 857226' #TrackingRef '- P4_activation_cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H114 Fe3 N6 P7 Sc3 Si6' _chemical_formula_sum 'C66 H114 Fe3 N6 P7 Sc3 Si6' _chemical_formula_weight 1679.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.3797(15) _cell_length_b 15.4112(15) _cell_length_c 24.293(2) _cell_angle_alpha 101.2930(10) _cell_angle_beta 93.4020(10) _cell_angle_gamma 118.6600(10) _cell_volume 4875.4(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9975 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 28.70 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.144 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1764 _exptl_absorpt_coefficient_mu 0.854 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8897 _exptl_absorpt_correction_T_max 0.9505 _exptl_absorpt_process_details 'Twinabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31322 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_sigmaI/netI 0.0411 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.62 _diffrn_reflns_theta_max 23.90 _reflns_number_total 15016 _reflns_number_gt 12211 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+9.5277P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15016 _refine_ls_number_parameters 811 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0692 _refine_ls_R_factor_gt 0.0577 _refine_ls_wR_factor_ref 0.1659 _refine_ls_wR_factor_gt 0.1575 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Sc1 Sc 0.69551(6) 0.19254(6) 0.30870(3) 0.01836(19) Uani 1 1 d . . . Sc2 Sc 0.58542(7) -0.19680(6) 0.19844(4) 0.0294(2) Uani 1 1 d . . . Sc3 Sc 0.97936(6) 0.07886(6) 0.29628(3) 0.0203(2) Uani 1 1 d . . . Fe1 Fe 0.53155(4) 0.22587(5) 0.30554(3) 0.02279(17) Uani 1 1 d . . . Fe2 Fe 0.54569(6) -0.39564(5) 0.15334(3) 0.0395(2) Uani 1 1 d . . . Fe3 Fe 1.17028(4) 0.23708(4) 0.35785(3) 0.02081(16) Uani 1 1 d . . . P1 P 0.76825(9) 0.04852(9) 0.22890(5) 0.0226(3) Uani 1 1 d . . . P2 P 0.85594(8) 0.16135(8) 0.31023(5) 0.0194(2) Uani 1 1 d . . . P3 P 0.61468(9) -0.00730(9) 0.24792(5) 0.0258(3) Uani 1 1 d . . . P4 P 0.79120(9) -0.07769(8) 0.23975(5) 0.0234(3) Uani 1 1 d . . . P5 P 0.75187(9) -0.08815(9) 0.32450(5) 0.0256(3) Uani 1 1 d . . . P6 P 0.79073(9) 0.06903(9) 0.37094(5) 0.0232(3) Uani 1 1 d . . . P7 P 0.63246(9) -0.04507(9) 0.32896(6) 0.0276(3) Uani 1 1 d . . . Si1 Si 0.83048(9) 0.38525(9) 0.23491(5) 0.0230(3) Uani 1 1 d . . . Si2 Si 0.79375(9) 0.34951(9) 0.44884(5) 0.0237(3) Uani 1 1 d . . . Si3 Si 0.53224(11) -0.16156(11) 0.06153(6) 0.0388(4) Uani 1 1 d . . . Si4 Si 0.34778(13) -0.29941(13) 0.25523(8) 0.0538(4) Uani 1 1 d . . . Si5 Si 1.06605(10) 0.07883(10) 0.16220(6) 0.0296(3) Uani 1 1 d . . . Si6 Si 1.01862(10) -0.10657(10) 0.34286(6) 0.0303(3) Uani 1 1 d . . . N1 N 0.7333(3) 0.2930(3) 0.25940(15) 0.0214(8) Uani 1 1 d . . . N2 N 0.7018(3) 0.2496(3) 0.39446(15) 0.0219(8) Uani 1 1 d . . . N3 N 0.5681(3) -0.2066(3) 0.11377(18) 0.0368(10) Uani 1 1 d . . . N4 N 0.4611(4) -0.2820(4) 0.2352(2) 0.0538(4) Uani 1 1 d . . . N5 N 1.0579(3) 0.1193(3) 0.23233(16) 0.0250(8) Uani 1 1 d . . . N6 N 1.0178(3) 0.0066(3) 0.34809(16) 0.0239(8) Uani 1 1 d . . . C1 C 0.6360(3) 0.2802(3) 0.25128(19) 0.0237(10) Uani 1 1 d . . . C2 C 0.5460(3) 0.1853(4) 0.22128(19) 0.0282(10) Uani 1 1 d . . . H2A H 0.5435 0.1204 0.2020 0.034 Uiso 1 1 calc R . . C3 C 0.4625(4) 0.2002(4) 0.2242(2) 0.0350(12) Uani 1 1 d . . . H3A H 0.3909 0.1479 0.2068 0.042 Uiso 1 1 calc R . . C4 C 0.4972(4) 0.3013(4) 0.2556(2) 0.0363(12) Uani 1 1 d . . . H4A H 0.4545 0.3332 0.2639 0.044 Uiso 1 1 calc R . . C5 C 0.6022(4) 0.3500(4) 0.2732(2) 0.0297(11) Uani 1 1 d . . . H5A H 0.6463 0.4223 0.2962 0.036 Uiso 1 1 calc R . . C6 C 0.6024(3) 0.2265(3) 0.38381(18) 0.0225(9) Uani 1 1 d . . . C7 C 0.5203(3) 0.1251(3) 0.35457(19) 0.0243(10) Uani 1 1 d . . . H7A H 0.5264 0.0629 0.3418 0.029 Uiso 1 1 calc R . . C8 C 0.4297(3) 0.1291(4) 0.3465(2) 0.0290(11) Uani 1 1 d . . . H8A H 0.3610 0.0701 0.3286 0.035 Uiso 1 1 calc R . . C9 C 0.4546(3) 0.2319(4) 0.3700(2) 0.0310(11) Uani 1 1 d . . . H9A H 0.4060 0.2577 0.3713 0.037 Uiso 1 1 calc R . . C10 C 0.5590(3) 0.2918(3) 0.3910(2) 0.0263(10) Uani 1 1 d . . . H10A H 0.5965 0.3670 0.4093 0.032 Uiso 1 1 calc R . . C11 C 0.9452(3) 0.3760(4) 0.2525(2) 0.0315(11) Uani 1 1 d . . . H11A H 0.9611 0.3871 0.2938 0.047 Uiso 1 1 calc R . . H11B H 1.0020 0.4282 0.2398 0.047 Uiso 1 1 calc R . . H11C H 0.9326 0.3080 0.2331 0.047 Uiso 1 1 calc R . . C12 C 0.8614(4) 0.5176(4) 0.2715(2) 0.0379(12) Uani 1 1 d . . . H12A H 0.8798 0.5297 0.3128 0.057 Uiso 1 1 calc R . . H12B H 0.8026 0.5253 0.2637 0.057 Uiso 1 1 calc R . . H12C H 0.9180 0.5672 0.2574 0.057 Uiso 1 1 calc R . . C13 C 0.7972(4) 0.3637(4) 0.1551(2) 0.0307(11) Uani 1 1 d . . . C14 C 0.7540(4) 0.2500(4) 0.1255(2) 0.0389(12) Uani 1 1 d . . . H14A H 0.7403 0.2395 0.0841 0.058 Uiso 1 1 calc R . . H14B H 0.6913 0.2089 0.1385 0.058 Uiso 1 1 calc R . . H14C H 0.8028 0.2291 0.1350 0.058 Uiso 1 1 calc R . . C15 C 0.8923(5) 0.4281(5) 0.1316(2) 0.0493(15) Uani 1 1 d . . . H15A H 0.8734 0.4228 0.0913 0.074 Uiso 1 1 calc R . . H15B H 0.9393 0.4027 0.1352 0.074 Uiso 1 1 calc R . . H15C H 0.9247 0.4998 0.1533 0.074 Uiso 1 1 calc R . . C16 C 0.7182(4) 0.3939(5) 0.1416(2) 0.0441(14) Uani 1 1 d . . . H16A H 0.7017 0.3818 0.1002 0.066 Uiso 1 1 calc R . . H16B H 0.7453 0.4666 0.1598 0.066 Uiso 1 1 calc R . . H16C H 0.6573 0.3527 0.1560 0.066 Uiso 1 1 calc R . . C17 C 0.8105(4) 0.4774(4) 0.4442(3) 0.0437(13) Uani 1 1 d . . . H17A H 0.8084 0.4807 0.4043 0.066 Uiso 1 1 calc R . . H17B H 0.8755 0.5323 0.4669 0.066 Uiso 1 1 calc R . . H17C H 0.7561 0.4854 0.4589 0.066 Uiso 1 1 calc R . . C18 C 0.9150(3) 0.3528(4) 0.4406(2) 0.0371(12) Uani 1 1 d . . . H18A H 0.9083 0.2870 0.4427 0.056 Uiso 1 1 calc R . . H18B H 0.9686 0.4076 0.4713 0.056 Uiso 1 1 calc R . . H18C H 0.9318 0.3655 0.4036 0.056 Uiso 1 1 calc R . . C19 C 0.7656(4) 0.3291(4) 0.5214(2) 0.0399(13) Uani 1 1 d . . . C20 C 0.6703(5) 0.3318(6) 0.5326(3) 0.070(2) Uani 1 1 d . . . H20A H 0.6598 0.3248 0.5712 0.104 Uiso 1 1 calc R . . H20B H 0.6124 0.2754 0.5048 0.104 Uiso 1 1 calc R . . H20C H 0.6774 0.3971 0.5289 0.104 Uiso 1 1 calc R . . C21 C 0.8521(4) 0.4118(5) 0.5686(2) 0.0558(17) Uani 1 1 d . . . H21A H 0.8368 0.3983 0.6057 0.084 Uiso 1 1 calc R . . H21B H 0.8607 0.4788 0.5680 0.084 Uiso 1 1 calc R . . H21C H 0.9143 0.4113 0.5625 0.084 Uiso 1 1 calc R . . C22 C 0.7547(7) 0.2261(6) 0.5246(3) 0.081(2) Uani 1 1 d . . . H22A H 0.7461 0.2173 0.5631 0.121 Uiso 1 1 calc R . . H22B H 0.8152 0.2244 0.5156 0.121 Uiso 1 1 calc R . . H22C H 0.6957 0.1706 0.4971 0.121 Uiso 1 1 calc R . . C23 C 0.5718(4) -0.2978(4) 0.0997(2) 0.0409(13) Uani 1 1 d . . . C24 C 0.6603(4) -0.3058(4) 0.1138(2) 0.0400(13) Uani 1 1 d . . . H24A H 0.7285 -0.2479 0.1335 0.048 Uiso 1 1 calc R . . C25 C 0.6328(5) -0.4105(4) 0.0956(3) 0.0538(16) Uani 1 1 d . . . H25A H 0.6786 -0.4389 0.0994 0.065 Uiso 1 1 calc R . . C26 C 0.5299(5) -0.4671(4) 0.0707(3) 0.0571(17) Uani 1 1 d . . . H26A H 0.4905 -0.5427 0.0536 0.069 Uiso 1 1 calc R . . C27 C 0.4915(5) -0.4001(4) 0.0742(3) 0.0530(16) Uani 1 1 d . . . H27A H 0.4204 -0.4202 0.0598 0.064 Uiso 1 1 calc R . . C28 C 0.4792(5) -0.3645(5) 0.2238(3) 0.0538(4) Uani 1 1 d . . . C29 C 0.5740(4) -0.3550(4) 0.2414(2) 0.0439(14) Uani 1 1 d . . . H29A H 0.6340 -0.2921 0.2662 0.053 Uiso 1 1 calc R . . C30 C 0.5687(5) -0.4499(4) 0.2195(3) 0.0494(15) Uani 1 1 d . . . H30A H 0.6231 -0.4663 0.2269 0.059 Uiso 1 1 calc R . . C31 C 0.4722(5) -0.5178(4) 0.1871(3) 0.0545(16) Uani 1 1 d . . . H31A H 0.4461 -0.5910 0.1671 0.065 Uiso 1 1 calc R . . C32 C 0.4189(4) -0.4661(4) 0.1877(3) 0.0534(16) Uani 1 1 d . . . H32A H 0.3483 -0.4962 0.1675 0.064 Uiso 1 1 calc R . . C33 C 0.5410(5) -0.0386(4) 0.0986(2) 0.0505(16) Uani 1 1 d . . . H33A H 0.4954 -0.0512 0.1263 0.076 Uiso 1 1 calc R . . H33B H 0.5218 -0.0103 0.0704 0.076 Uiso 1 1 calc R . . H33C H 0.6102 0.0101 0.1183 0.076 Uiso 1 1 calc R . . C34 C 0.3998(4) -0.2526(5) 0.0239(2) 0.0491(15) Uani 1 1 d . . . H34A H 0.3551 -0.2692 0.0520 0.074 Uiso 1 1 calc R . . H34B H 0.3954 -0.3154 0.0017 0.074 Uiso 1 1 calc R . . H34C H 0.3795 -0.2211 -0.0017 0.074 Uiso 1 1 calc R . . C35 C 0.6175(4) -0.1382(4) 0.0064(2) 0.0444(14) Uani 1 1 d . . . C36 C 0.7281(5) -0.0635(5) 0.0366(3) 0.0646(19) Uani 1 1 d . . . H36A H 0.7723 -0.0515 0.0081 0.097 Uiso 1 1 calc R . . H36B H 0.7472 -0.0933 0.0638 0.097 Uiso 1 1 calc R . . H36C H 0.7348 0.0015 0.0569 0.097 Uiso 1 1 calc R . . C37 C 0.5901(5) -0.0894(5) -0.0363(3) 0.0561(16) Uani 1 1 d . . . H37A H 0.6342 -0.0787 -0.0648 0.084 Uiso 1 1 calc R . . H37B H 0.5988 -0.0234 -0.0158 0.084 Uiso 1 1 calc R . . H37C H 0.5198 -0.1349 -0.0553 0.084 Uiso 1 1 calc R . . C38 C 0.6097(5) -0.2369(5) -0.0284(3) 0.0586(17) Uani 1 1 d . . . H38A H 0.6545 -0.2208 -0.0565 0.088 Uiso 1 1 calc R . . H38B H 0.5402 -0.2843 -0.0482 0.088 Uiso 1 1 calc R . . H38C H 0.6295 -0.2687 -0.0028 0.088 Uiso 1 1 calc R . . C39 C 0.2637(5) -0.3070(5) 0.1930(3) 0.0538(4) Uani 1 1 d . . . C40 C 0.2816(5) -0.4160(5) 0.2815(3) 0.0595(17) Uani 1 1 d . . . H40A H 0.2478 -0.4764 0.2489 0.089 Uiso 1 1 calc R . . H40B H 0.2315 -0.4116 0.3032 0.089 Uiso 1 1 calc R . . H40C H 0.3304 -0.4216 0.3062 0.089 Uiso 1 1 calc R . . C41 C 0.3667(4) -0.1926(5) 0.3145(2) 0.0669(19) Uani 1 1 d . . . H41A H 0.4030 -0.1279 0.3036 0.100 Uiso 1 1 calc R . . H41B H 0.4060 -0.1901 0.3486 0.100 Uiso 1 1 calc R . . H41C H 0.3012 -0.2031 0.3225 0.100 Uiso 1 1 calc R . . C42 C 0.1590(4) -0.3282(4) 0.2103(2) 0.0538(4) Uani 1 1 d R . . H42A H 0.1111 -0.4019 0.1989 0.081 Uiso 1 1 calc R . . H42B H 0.1330 -0.2931 0.1910 0.081 Uiso 1 1 calc R . . H42C H 0.1682 -0.3028 0.2517 0.081 Uiso 1 1 calc R . . C43 C 0.2422(5) -0.3921(5) 0.1398(3) 0.0538(4) Uani 1 1 d . . . H43A H 0.2128 -0.4580 0.1497 0.081 Uiso 1 1 calc R . . H43B H 0.3052 -0.3778 0.1261 0.081 Uiso 1 1 calc R . . H43C H 0.1948 -0.3948 0.1098 0.081 Uiso 1 1 calc R . . C44 C 0.3148(5) -0.2028(4) 0.1759(3) 0.0538(4) Uani 1 1 d . . . H44A H 0.3408 -0.1461 0.2103 0.081 Uiso 1 1 calc R . . H44B H 0.2651 -0.1997 0.1504 0.081 Uiso 1 1 calc R . . H44C H 0.3704 -0.1975 0.1563 0.081 Uiso 1 1 calc R . . C45 C 1.1269(3) 0.2960(3) 0.29835(19) 0.0239(10) Uani 1 1 d . . . H45A H 1.0640 0.3003 0.2950 0.029 Uiso 1 1 calc R . . C46 C 1.2206(3) 0.3714(3) 0.3336(2) 0.0279(10) Uani 1 1 d . . . H46A H 1.2357 0.4387 0.3584 0.034 Uiso 1 1 calc R . . C47 C 1.2891(3) 0.3351(3) 0.3267(2) 0.0279(10) Uani 1 1 d . . . H47A H 1.3613 0.3728 0.3459 0.034 Uiso 1 1 calc R . . C48 C 1.2387(3) 0.2363(3) 0.28802(19) 0.0260(10) Uani 1 1 d . . . H48A H 1.2692 0.1928 0.2755 0.031 Uiso 1 1 calc R . . C49 C 1.0900(3) 0.1005(3) 0.38454(18) 0.0217(9) Uani 1 1 d . . . C50 C 1.0690(3) 0.1789(3) 0.41165(18) 0.0243(10) Uani 1 1 d . . . H50A H 1.0009 0.1726 0.4090 0.029 Uiso 1 1 calc R . . C51 C 1.1609(3) 0.2674(4) 0.44255(19) 0.0286(10) Uani 1 1 d . . . H51A H 1.1684 0.3322 0.4664 0.034 Uiso 1 1 calc R . . C52 C 1.2392(4) 0.2446(4) 0.4343(2) 0.0303(11) Uani 1 1 d . . . H52A H 1.3121 0.2916 0.4511 0.036 Uiso 1 1 calc R . . C53 C 1.1978(3) 0.1454(3) 0.3983(2) 0.0271(10) Uani 1 1 d . . . H53A H 1.2366 0.1110 0.3852 0.033 Uiso 1 1 calc R . . C54 C 1.1783(4) 0.0627(5) 0.1563(3) 0.0535(16) Uani 1 1 d . . . H54A H 1.1768 0.0157 0.1787 0.080 Uiso 1 1 calc R . . H54B H 1.2398 0.1292 0.1709 0.080 Uiso 1 1 calc R . . H54C H 1.1770 0.0346 0.1162 0.080 Uiso 1 1 calc R . . C55 C 0.9504(4) -0.0481(4) 0.1313(2) 0.0364(12) Uani 1 1 d . . . H55A H 0.9479 -0.0966 0.1527 0.055 Uiso 1 1 calc R . . H55B H 0.9519 -0.0734 0.0913 0.055 Uiso 1 1 calc R . . H55C H 0.8907 -0.0408 0.1336 0.055 Uiso 1 1 calc R . . C56 C 1.0742(4) 0.1744(4) 0.1203(2) 0.0397(13) Uani 1 1 d . . . C57 C 1.1730(5) 0.2773(5) 0.1420(3) 0.066(2) Uani 1 1 d . . . H57A H 1.1763 0.3235 0.1186 0.100 Uiso 1 1 calc R . . H57B H 1.2303 0.2660 0.1394 0.100 Uiso 1 1 calc R . . H57C H 1.1753 0.3079 0.1818 0.100 Uiso 1 1 calc R . . C58 C 1.0677(5) 0.1312(5) 0.0567(2) 0.0560(16) Uani 1 1 d . . . H58A H 1.0822 0.1845 0.0365 0.084 Uiso 1 1 calc R . . H58B H 0.9998 0.0732 0.0408 0.084 Uiso 1 1 calc R . . H58C H 1.1169 0.1083 0.0522 0.084 Uiso 1 1 calc R . . C59 C 0.9876(5) 0.1945(5) 0.1273(3) 0.0551(16) Uani 1 1 d . . . H59A H 0.9947 0.2474 0.1082 0.083 Uiso 1 1 calc R . . H59B H 0.9884 0.2178 0.1680 0.083 Uiso 1 1 calc R . . H59C H 0.9237 0.1314 0.1103 0.083 Uiso 1 1 calc R . . C60 C 1.1393(4) -0.0984(5) 0.3254(3) 0.0552(17) Uani 1 1 d . . . H60A H 1.1607 -0.0615 0.2958 0.083 Uiso 1 1 calc R . . H60B H 1.1286 -0.1676 0.3117 0.083 Uiso 1 1 calc R . . H60C H 1.1915 -0.0619 0.3597 0.083 Uiso 1 1 calc R . . C61 C 0.9170(4) -0.2053(4) 0.2822(2) 0.0425(14) Uani 1 1 d . . . H61A H 0.8513 -0.2181 0.2913 0.064 Uiso 1 1 calc R . . H61B H 0.9192 -0.2689 0.2760 0.064 Uiso 1 1 calc R . . H61C H 0.9271 -0.1807 0.2476 0.064 Uiso 1 1 calc R . . C62 C 0.9947(4) -0.1482(4) 0.4114(2) 0.0426(14) Uani 1 1 d . . . C63 C 0.9815(7) -0.2539(5) 0.4061(3) 0.079(3) Uani 1 1 d . . . H63A H 0.9754 -0.2698 0.4433 0.119 Uiso 1 1 calc R . . H63B H 1.0401 -0.2552 0.3931 0.119 Uiso 1 1 calc R . . H63C H 0.9205 -0.3048 0.3784 0.119 Uiso 1 1 calc R . . C64 C 1.0814(5) -0.0720(5) 0.4603(3) 0.0613(19) Uani 1 1 d . . . H64A H 1.0671 -0.0936 0.4956 0.092 Uiso 1 1 calc R . . H64B H 1.0889 -0.0039 0.4651 0.092 Uiso 1 1 calc R . . H64C H 1.1439 -0.0694 0.4516 0.092 Uiso 1 1 calc R . . C65 C 0.8962(6) -0.1516(6) 0.4267(3) 0.074(2) Uani 1 1 d . . . H65A H 0.8860 -0.1679 0.4637 0.111 Uiso 1 1 calc R . . H65B H 0.8387 -0.2042 0.3973 0.111 Uiso 1 1 calc R . . H65C H 0.9019 -0.0849 0.4289 0.111 Uiso 1 1 calc R . . C66 C 1.1369(3) 0.2108(3) 0.26914(18) 0.0236(10) Uani 1 1 d . . . 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 Sc1 0.0143(4) 0.0151(4) 0.0235(4) 0.0014(3) 0.0008(3) 0.0073(3) Sc2 0.0236(5) 0.0171(4) 0.0398(6) -0.0047(4) -0.0081(4) 0.0102(4) Sc3 0.0168(4) 0.0192(4) 0.0246(5) 0.0024(3) -0.0001(3) 0.0104(4) Fe1 0.0158(3) 0.0235(3) 0.0286(4) 0.0035(3) 0.0007(3) 0.0110(3) Fe2 0.0405(4) 0.0198(4) 0.0515(5) -0.0048(3) -0.0066(4) 0.0168(3) Fe3 0.0179(3) 0.0172(3) 0.0244(3) 0.0021(3) 0.0005(3) 0.0082(3) P1 0.0239(6) 0.0219(6) 0.0229(6) 0.0016(5) -0.0004(5) 0.0140(5) P2 0.0152(5) 0.0167(5) 0.0244(6) 0.0021(5) 0.0013(4) 0.0079(5) P3 0.0194(6) 0.0189(6) 0.0340(7) -0.0030(5) -0.0054(5) 0.0103(5) P4 0.0215(6) 0.0196(6) 0.0278(6) 0.0002(5) -0.0009(5) 0.0120(5) P5 0.0237(6) 0.0197(6) 0.0329(7) 0.0071(5) 0.0023(5) 0.0107(5) P6 0.0221(6) 0.0213(6) 0.0243(6) 0.0041(5) 0.0023(5) 0.0104(5) P7 0.0200(6) 0.0207(6) 0.0392(7) 0.0062(5) 0.0064(5) 0.0083(5) Si1 0.0225(6) 0.0190(6) 0.0274(7) 0.0066(5) 0.0038(5) 0.0100(5) Si2 0.0179(6) 0.0223(6) 0.0251(7) -0.0005(5) 0.0006(5) 0.0085(5) Si3 0.0438(9) 0.0318(8) 0.0355(8) -0.0080(6) -0.0178(7) 0.0238(7) Si4 0.0485(8) 0.0447(8) 0.0544(9) 0.0086(7) 0.0083(7) 0.0145(7) Si5 0.0215(7) 0.0345(7) 0.0273(7) -0.0034(6) 0.0018(5) 0.0143(6) Si6 0.0324(7) 0.0210(7) 0.0369(8) 0.0015(6) -0.0047(6) 0.0164(6) N1 0.0173(18) 0.0184(18) 0.028(2) 0.0035(15) 0.0017(15) 0.0093(15) N2 0.0148(18) 0.0223(19) 0.024(2) 0.0004(16) -0.0008(15) 0.0085(16) N3 0.044(3) 0.024(2) 0.037(2) -0.0080(18) -0.016(2) 0.021(2) N4 0.0485(8) 0.0447(8) 0.0544(9) 0.0086(7) 0.0083(7) 0.0145(7) N5 0.0164(19) 0.026(2) 0.027(2) 0.0010(16) 0.0003(16) 0.0084(16) N6 0.0204(19) 0.0162(18) 0.031(2) 0.0010(16) -0.0039(16) 0.0087(16) C1 0.024(2) 0.024(2) 0.026(2) 0.0072(19) 0.0050(19) 0.014(2) C2 0.024(2) 0.034(3) 0.026(2) 0.004(2) -0.0037(19) 0.016(2) C3 0.023(3) 0.047(3) 0.031(3) 0.008(2) -0.005(2) 0.016(2) C4 0.036(3) 0.050(3) 0.041(3) 0.020(3) 0.009(2) 0.033(3) C5 0.031(3) 0.028(3) 0.037(3) 0.010(2) 0.006(2) 0.019(2) C6 0.019(2) 0.025(2) 0.022(2) 0.0061(19) 0.0067(18) 0.0099(19) C7 0.018(2) 0.025(2) 0.027(2) 0.0050(19) 0.0036(19) 0.0099(19) C8 0.017(2) 0.032(3) 0.034(3) 0.008(2) 0.003(2) 0.010(2) C9 0.024(2) 0.040(3) 0.033(3) 0.006(2) 0.007(2) 0.020(2) C10 0.022(2) 0.025(2) 0.029(3) 0.002(2) 0.0038(19) 0.012(2) C11 0.021(2) 0.036(3) 0.040(3) 0.020(2) 0.009(2) 0.013(2) C12 0.039(3) 0.021(2) 0.047(3) 0.006(2) 0.007(2) 0.010(2) C13 0.034(3) 0.032(3) 0.026(3) 0.009(2) 0.004(2) 0.016(2) C14 0.045(3) 0.043(3) 0.029(3) 0.002(2) 0.000(2) 0.026(3) C15 0.056(4) 0.057(4) 0.036(3) 0.025(3) 0.016(3) 0.024(3) C16 0.058(4) 0.054(4) 0.034(3) 0.014(3) -0.001(3) 0.039(3) C17 0.041(3) 0.027(3) 0.051(3) -0.001(2) -0.002(3) 0.013(2) C18 0.020(2) 0.036(3) 0.039(3) -0.013(2) -0.006(2) 0.011(2) C19 0.028(3) 0.043(3) 0.028(3) 0.002(2) -0.001(2) 0.006(2) C20 0.041(4) 0.114(6) 0.041(4) 0.014(4) 0.015(3) 0.029(4) C21 0.043(3) 0.076(4) 0.026(3) 0.001(3) 0.000(3) 0.018(3) C22 0.114(7) 0.064(5) 0.048(4) 0.033(4) 0.013(4) 0.026(5) C23 0.049(3) 0.030(3) 0.038(3) -0.008(2) -0.012(2) 0.024(3) C24 0.051(3) 0.039(3) 0.038(3) 0.004(2) 0.000(3) 0.032(3) C25 0.078(5) 0.041(3) 0.058(4) 0.003(3) 0.009(3) 0.046(3) C26 0.076(5) 0.031(3) 0.052(4) -0.015(3) -0.010(3) 0.029(3) C27 0.058(4) 0.033(3) 0.052(4) -0.014(3) -0.020(3) 0.023(3) C28 0.0485(8) 0.0447(8) 0.0544(9) 0.0086(7) 0.0083(7) 0.0145(7) C29 0.039(3) 0.023(3) 0.054(4) 0.005(2) 0.004(3) 0.006(2) C30 0.051(4) 0.029(3) 0.063(4) 0.010(3) 0.004(3) 0.019(3) C31 0.056(4) 0.020(3) 0.074(4) 0.001(3) 0.003(3) 0.014(3) C32 0.038(3) 0.023(3) 0.078(4) 0.003(3) 0.000(3) 0.004(2) C33 0.074(4) 0.044(3) 0.039(3) -0.003(3) -0.019(3) 0.043(3) C34 0.041(3) 0.059(4) 0.038(3) 0.002(3) -0.014(3) 0.024(3) C35 0.043(3) 0.037(3) 0.046(3) -0.002(3) -0.013(3) 0.021(3) C36 0.042(4) 0.068(4) 0.068(4) 0.004(4) -0.016(3) 0.023(3) C37 0.052(4) 0.051(4) 0.061(4) 0.014(3) -0.001(3) 0.024(3) C38 0.076(5) 0.053(4) 0.051(4) 0.003(3) 0.009(3) 0.040(4) C39 0.0485(8) 0.0447(8) 0.0544(9) 0.0086(7) 0.0083(7) 0.0145(7) C40 0.051(4) 0.053(4) 0.057(4) 0.023(3) 0.017(3) 0.009(3) C41 0.064(4) 0.085(5) 0.044(4) -0.009(3) -0.001(3) 0.041(4) C42 0.0485(8) 0.0447(8) 0.0544(9) 0.0086(7) 0.0083(7) 0.0145(7) C43 0.0485(8) 0.0447(8) 0.0544(9) 0.0086(7) 0.0083(7) 0.0145(7) C44 0.0485(8) 0.0447(8) 0.0544(9) 0.0086(7) 0.0083(7) 0.0145(7) C45 0.023(2) 0.025(2) 0.026(2) 0.0095(19) 0.0079(19) 0.013(2) C46 0.026(2) 0.021(2) 0.033(3) 0.005(2) 0.004(2) 0.010(2) C47 0.020(2) 0.025(2) 0.034(3) 0.008(2) 0.003(2) 0.008(2) C48 0.023(2) 0.024(2) 0.029(3) 0.005(2) 0.003(2) 0.011(2) C49 0.024(2) 0.022(2) 0.021(2) 0.0091(18) 0.0035(18) 0.013(2) C50 0.025(2) 0.025(2) 0.022(2) 0.0056(19) 0.0020(19) 0.012(2) C51 0.029(3) 0.026(2) 0.022(2) 0.0016(19) 0.001(2) 0.009(2) C52 0.025(3) 0.031(3) 0.027(3) 0.007(2) -0.002(2) 0.009(2) C53 0.023(2) 0.029(3) 0.031(3) 0.008(2) 0.000(2) 0.015(2) C54 0.040(3) 0.077(4) 0.047(3) -0.007(3) 0.003(3) 0.040(3) C55 0.034(3) 0.034(3) 0.031(3) -0.002(2) 0.002(2) 0.014(2) C56 0.041(3) 0.036(3) 0.025(3) 0.001(2) 0.005(2) 0.009(2) C57 0.061(4) 0.051(4) 0.052(4) 0.016(3) 0.006(3) 0.000(3) C58 0.071(4) 0.065(4) 0.032(3) 0.009(3) 0.016(3) 0.035(4) C59 0.082(5) 0.059(4) 0.048(4) 0.019(3) 0.021(3) 0.051(4) C60 0.044(3) 0.051(4) 0.075(4) -0.002(3) 0.001(3) 0.035(3) C61 0.055(3) 0.025(3) 0.045(3) -0.006(2) -0.014(3) 0.026(3) C62 0.054(3) 0.025(3) 0.042(3) 0.010(2) -0.011(3) 0.016(3) C63 0.129(7) 0.032(3) 0.063(4) 0.010(3) -0.021(4) 0.035(4) C64 0.076(5) 0.042(3) 0.043(4) 0.013(3) -0.016(3) 0.014(3) C65 0.075(5) 0.101(6) 0.063(5) 0.053(4) 0.024(4) 0.044(5) C66 0.021(2) 0.027(2) 0.022(2) 0.0044(19) 0.0033(18) 0.013(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sc1 N1 2.028(4) . ? Sc1 N2 2.074(4) . ? Sc1 C6 2.512(4) . ? Sc1 C1 2.526(4) . ? Sc1 P2 2.7302(13) . ? Sc1 P3 2.7458(13) . ? Sc1 C7 2.776(4) . ? Sc1 Fe1 2.8040(10) . ? Sc2 N3 2.025(4) . ? Sc2 N4 2.106(5) . ? Sc2 C23 2.527(5) . ? Sc2 C28 2.534(6) . ? Sc2 P3 2.7343(14) . ? Sc2 C29 2.771(6) . ? Sc2 P4 2.7787(14) . ? Sc2 Fe2 2.7881(11) . ? Sc3 N5 2.035(4) . ? Sc3 N6 2.065(4) . ? Sc3 C49 2.519(4) . ? Sc3 C66 2.535(4) . ? Sc3 P2 2.7489(13) . ? Sc3 P4 2.7595(14) . ? Sc3 C50 2.818(4) . ? Sc3 Fe3 2.8261(10) . ? Fe1 C9 2.032(5) . ? Fe1 C5 2.038(5) . ? Fe1 C4 2.041(5) . ? Fe1 C10 2.044(5) . ? Fe1 C8 2.048(5) . ? Fe1 C3 2.056(5) . ? Fe1 C2 2.077(5) . ? Fe1 C7 2.086(5) . ? Fe1 C1 2.101(4) . ? Fe1 C6 2.130(4) . ? Fe2 C27 2.025(6) . ? Fe2 C26 2.031(6) . ? Fe2 C30 2.036(6) . ? Fe2 C31 2.041(6) . ? Fe2 C32 2.048(6) . ? Fe2 C25 2.051(6) . ? Fe2 C29 2.066(6) . ? Fe2 C24 2.080(6) . ? Fe2 C23 2.093(6) . ? Fe2 C28 2.136(6) . ? Fe3 C52 2.037(5) . ? Fe3 C47 2.040(5) . ? Fe3 C51 2.049(5) . ? Fe3 C48 2.050(5) . ? Fe3 C53 2.051(5) . ? Fe3 C46 2.056(5) . ? Fe3 C50 2.074(4) . ? Fe3 C45 2.083(4) . ? Fe3 C66 2.097(4) . ? Fe3 C49 2.125(4) . ? P1 P4 2.1967(16) . ? P1 P2 2.1988(16) . ? P1 P3 2.2064(17) . ? P2 P6 2.1985(16) . ? P3 P7 2.1970(18) . ? P4 P5 2.1944(17) . ? P5 P6 2.2267(16) . ? P5 P7 2.2339(17) . ? P6 P7 2.2259(17) . ? Si1 N1 1.734(4) . ? Si1 C12 1.867(5) . ? Si1 C11 1.868(5) . ? Si1 C13 1.897(5) . ? Si2 N2 1.734(4) . ? Si2 C18 1.865(5) . ? Si2 C17 1.888(5) . ? Si2 C19 1.889(5) . ? Si3 N3 1.739(4) . ? Si3 C34 1.867(5) . ? Si3 C33 1.868(5) . ? Si3 C35 1.893(6) . ? Si4 N4 1.746(5) . ? Si4 C41 1.852(5) . ? Si4 C40 1.855(6) . ? Si4 C39 1.878(7) . ? Si5 N5 1.730(4) . ? Si5 C55 1.866(5) . ? Si5 C54 1.868(5) . ? Si5 C56 1.909(6) . ? Si6 N6 1.731(4) . ? Si6 C61 1.870(5) . ? Si6 C60 1.879(6) . ? Si6 C62 1.893(6) . ? N1 C1 1.409(6) . ? N2 C6 1.389(5) . ? N3 C23 1.410(6) . ? N4 C28 1.408(8) . ? N5 C66 1.413(6) . ? N6 C49 1.396(6) . ? C1 C5 1.433(6) . ? C1 C2 1.452(6) . ? C2 C3 1.412(7) . ? C2 H2A 1.0000 . ? C3 C4 1.408(7) . ? C3 H3A 1.0000 . ? C4 C5 1.408(7) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C10 1.440(6) . ? C6 C7 1.451(6) . ? C7 C8 1.428(6) . ? C7 H7A 1.0000 . ? C8 C9 1.422(7) . ? C8 H8A 1.0000 . ? C9 C10 1.410(7) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C16 1.535(7) . ? C13 C14 1.537(7) . ? C13 C15 1.542(7) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.525(8) . ? C19 C21 1.527(7) . ? C19 C22 1.534(9) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C27 1.434(7) . ? C23 C24 1.451(7) . ? C24 C25 1.422(7) . ? C24 H24A 1.0000 . ? C25 C26 1.410(9) . ? C25 H25A 1.0000 . ? C26 C27 1.407(8) . ? C26 H26A 1.0000 . ? C27 H27A 1.0000 . ? C28 C29 1.424(8) . ? C28 C32 1.433(8) . ? C29 C30 1.415(8) . ? C29 H29A 1.0000 . ? C30 C31 1.402(8) . ? C30 H30A 1.0000 . ? C31 C32 1.388(9) . ? C31 H31A 1.0000 . ? C32 H32A 1.0000 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C38 1.534(8) . ? C35 C37 1.542(8) . ? C35 C36 1.549(8) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C43 1.539(8) . ? C39 C44 1.567(8) . ? C39 C42 1.582(8) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.421(6) . ? C45 C66 1.447(6) . ? C45 H45A 1.0000 . ? C46 C47 1.415(7) . ? C46 H46A 1.0000 . ? C47 C48 1.423(6) . ? C47 H47A 1.0000 . ? C48 C66 1.440(6) . ? C48 H48A 1.0000 . ? C49 C53 1.444(6) . ? C49 C50 1.445(6) . ? C50 C51 1.430(6) . ? C50 H50A 1.0000 . ? C51 C52 1.423(7) . ? C51 H51A 1.0000 . ? C52 C53 1.407(7) . ? C52 H52A 1.0000 . ? C53 H53A 1.0000 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C59 1.517(8) . ? C56 C58 1.535(7) . ? C56 C57 1.539(8) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C63 1.520(8) . ? C62 C64 1.528(8) . ? C62 C65 1.561(9) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? 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_3 _geom_angle_publ_flag N1 Sc1 N2 116.63(14) . . ? N1 Sc1 C6 111.71(14) . . ? N2 Sc1 C6 33.56(14) . . ? N1 Sc1 C1 33.85(14) . . ? N2 Sc1 C1 108.63(14) . . ? C6 Sc1 C1 87.54(14) . . ? N1 Sc1 P2 100.42(10) . . ? N2 Sc1 P2 102.64(10) . . ? C6 Sc1 P2 134.00(11) . . ? C1 Sc1 P2 133.00(11) . . ? N1 Sc1 P3 113.85(11) . . ? N2 Sc1 P3 128.76(11) . . ? C6 Sc1 P3 116.42(11) . . ? C1 Sc1 P3 108.01(11) . . ? P2 Sc1 P3 75.96(4) . . ? N1 Sc1 C7 122.57(14) . . ? N2 Sc1 C7 59.87(13) . . ? C6 Sc1 C7 31.36(13) . . ? C1 Sc1 C7 89.54(14) . . ? P2 Sc1 C7 137.01(10) . . ? P3 Sc1 C7 86.08(10) . . ? N1 Sc1 Fe1 78.68(10) . . ? N2 Sc1 Fe1 78.07(10) . . ? C6 Sc1 Fe1 46.85(10) . . ? C1 Sc1 Fe1 46.06(10) . . ? P2 Sc1 Fe1 179.05(4) . . ? P3 Sc1 Fe1 104.11(4) . . ? C7 Sc1 Fe1 43.90(10) . . ? N3 Sc2 N4 120.44(19) . . ? N3 Sc2 C23 33.87(16) . . ? N4 Sc2 C23 110.52(19) . . ? N3 Sc2 C28 114.21(19) . . ? N4 Sc2 C28 33.7(2) . . ? C23 Sc2 C28 88.59(19) . . ? N3 Sc2 P3 104.02(12) . . ? N4 Sc2 P3 97.47(15) . . ? C23 Sc2 P3 137.30(13) . . ? C28 Sc2 P3 128.78(15) . . ? N3 Sc2 C29 122.51(16) . . ? N4 Sc2 C29 59.64(19) . . ? C23 Sc2 C29 89.08(17) . . ? C28 Sc2 C29 30.74(18) . . ? P3 Sc2 C29 133.46(13) . . ? N3 Sc2 P4 105.98(13) . . ? N4 Sc2 P4 133.20(15) . . ? C23 Sc2 P4 104.41(13) . . ? C28 Sc2 P4 121.39(15) . . ? P3 Sc2 P4 75.49(4) . . ? C29 Sc2 P4 91.56(12) . . ? N3 Sc2 Fe2 78.93(11) . . ? N4 Sc2 Fe2 78.40(14) . . ? C23 Sc2 Fe2 46.06(13) . . ? C28 Sc2 Fe2 47.03(15) . . ? P3 Sc2 Fe2 175.81(5) . . ? C29 Sc2 Fe2 43.62(12) . . ? P4 Sc2 Fe2 106.74(4) . . ? N5 Sc3 N6 118.35(15) . . ? N5 Sc3 C49 112.08(14) . . ? N6 Sc3 C49 33.65(14) . . ? N5 Sc3 C66 33.82(14) . . ? N6 Sc3 C66 109.50(15) . . ? C49 Sc3 C66 87.43(14) . . ? N5 Sc3 P2 111.50(11) . . ? N6 Sc3 P2 129.28(11) . . ? C49 Sc3 P2 117.17(11) . . ? C66 Sc3 P2 106.31(11) . . ? N5 Sc3 P4 103.79(11) . . ? N6 Sc3 P4 100.67(10) . . ? C49 Sc3 P4 131.77(10) . . ? C66 Sc3 P4 136.39(11) . . ? P2 Sc3 P4 75.23(4) . . ? N5 Sc3 C50 121.30(14) . . ? N6 Sc3 C50 59.50(13) . . ? C49 Sc3 C50 30.77(13) . . ? C66 Sc3 C50 88.20(14) . . ? P2 Sc3 C50 87.44(10) . . ? P4 Sc3 C50 134.91(10) . . ? N5 Sc3 Fe3 78.20(10) . . ? N6 Sc3 Fe3 77.80(10) . . ? C49 Sc3 Fe3 46.40(10) . . ? C66 Sc3 Fe3 45.66(10) . . ? P2 Sc3 Fe3 104.63(4) . . ? P4 Sc3 Fe3 177.94(4) . . ? C50 Sc3 Fe3 43.11(9) . . ? C9 Fe1 C5 119.3(2) . . ? C9 Fe1 C4 101.9(2) . . ? C5 Fe1 C4 40.4(2) . . ? C9 Fe1 C10 40.49(18) . . ? C5 Fe1 C10 102.21(19) . . ? C4 Fe1 C10 113.7(2) . . ? C9 Fe1 C8 40.79(19) . . ? C5 Fe1 C8 157.72(19) . . ? C4 Fe1 C8 123.1(2) . . ? C10 Fe1 C8 68.57(19) . . ? C9 Fe1 C3 117.5(2) . . ? C5 Fe1 C3 67.9(2) . . ? C4 Fe1 C3 40.2(2) . . ? C10 Fe1 C3 149.45(19) . . ? C8 Fe1 C3 109.2(2) . . ? C9 Fe1 C2 154.99(18) . . ? C5 Fe1 C2 67.95(19) . . ? C4 Fe1 C2 67.4(2) . . ? C10 Fe1 C2 164.22(18) . . ? C8 Fe1 C2 125.04(19) . . ? C3 Fe1 C2 39.95(19) . . ? C9 Fe1 C7 67.76(19) . . ? C5 Fe1 C7 156.42(18) . . ? C4 Fe1 C7 162.95(19) . . ? C10 Fe1 C7 67.85(18) . . ? C8 Fe1 C7 40.41(17) . . ? C3 Fe1 C7 131.32(19) . . ? C2 Fe1 C7 116.10(18) . . ? C9 Fe1 C1 157.99(19) . . ? C5 Fe1 C1 40.49(18) . . ? C4 Fe1 C1 67.87(19) . . ? C10 Fe1 C1 124.01(18) . . ? C8 Fe1 C1 160.88(18) . . ? C3 Fe1 C1 67.93(19) . . ? C2 Fe1 C1 40.66(18) . . ? C7 Fe1 C1 126.49(17) . . ? C9 Fe1 C6 67.74(18) . . ? C5 Fe1 C6 118.60(18) . . ? C4 Fe1 C6 150.0(2) . . ? C10 Fe1 C6 40.29(17) . . ? C8 Fe1 C6 68.17(17) . . ? C3 Fe1 C6 169.44(19) . . ? C2 Fe1 C6 132.46(17) . . ? C7 Fe1 C6 40.25(17) . . ? C1 Fe1 C6 110.93(17) . . ? C9 Fe1 Sc1 126.51(14) . . ? C5 Fe1 Sc1 93.45(13) . . ? C4 Fe1 Sc1 127.85(15) . . ? C10 Fe1 Sc1 95.41(13) . . ? C8 Fe1 Sc1 107.33(13) . . ? C3 Fe1 Sc1 113.54(14) . . ? C2 Fe1 Sc1 73.62(12) . . ? C7 Fe1 Sc1 67.34(12) . . ? C1 Fe1 Sc1 59.98(12) . . ? C6 Fe1 Sc1 59.36(11) . . ? C27 Fe2 C26 40.6(2) . . ? C27 Fe2 C30 158.0(2) . . ? C26 Fe2 C30 122.5(2) . . ? C27 Fe2 C31 120.2(3) . . ? C26 Fe2 C31 101.2(3) . . ? C30 Fe2 C31 40.2(2) . . ? C27 Fe2 C32 103.7(3) . . ? C26 Fe2 C32 113.1(3) . . ? C30 Fe2 C32 67.3(3) . . ? C31 Fe2 C32 39.7(2) . . ? C27 Fe2 C25 68.4(3) . . ? C26 Fe2 C25 40.4(3) . . ? C30 Fe2 C25 107.7(2) . . ? C31 Fe2 C25 115.3(2) . . ? C32 Fe2 C25 147.4(2) . . ? C27 Fe2 C29 156.6(2) . . ? C26 Fe2 C29 162.5(2) . . ? C30 Fe2 C29 40.3(2) . . ? C31 Fe2 C29 67.3(2) . . ? C32 Fe2 C29 67.1(2) . . ? C25 Fe2 C29 131.1(2) . . ? C27 Fe2 C24 68.3(2) . . ? C26 Fe2 C24 67.7(2) . . ? C30 Fe2 C24 123.6(2) . . ? C31 Fe2 C24 152.6(2) . . ? C32 Fe2 C24 167.4(2) . . ? C25 Fe2 C24 40.3(2) . . ? C29 Fe2 C24 116.3(2) . . ? C27 Fe2 C23 40.7(2) . . ? C26 Fe2 C23 68.1(2) . . ? C30 Fe2 C23 159.9(2) . . ? C31 Fe2 C23 159.8(2) . . ? C32 Fe2 C23 127.1(2) . . ? C25 Fe2 C23 68.3(2) . . ? C29 Fe2 C23 126.9(2) . . ? C24 Fe2 C23 40.7(2) . . ? C27 Fe2 C28 119.7(3) . . ? C26 Fe2 C28 149.6(3) . . ? C30 Fe2 C28 67.2(3) . . ? C31 Fe2 C28 66.9(2) . . ? C32 Fe2 C28 40.0(2) . . ? C25 Fe2 C28 170.0(3) . . ? C29 Fe2 C28 39.6(2) . . ? C24 Fe2 C28 134.6(2) . . ? C23 Fe2 C28 113.4(2) . . ? C27 Fe2 Sc2 92.94(15) . . ? C26 Fe2 Sc2 128.37(18) . . ? C30 Fe2 Sc2 107.68(16) . . ? C31 Fe2 Sc2 126.57(18) . . ? C32 Fe2 Sc2 95.96(16) . . ? C25 Fe2 Sc2 115.56(17) . . ? C29 Fe2 Sc2 67.74(15) . . ? C24 Fe2 Sc2 75.31(14) . . ? C23 Fe2 Sc2 60.38(14) . . ? C28 Fe2 Sc2 60.23(17) . . ? C52 Fe3 C47 101.77(19) . . ? C52 Fe3 C51 40.77(19) . . ? C47 Fe3 C51 121.60(19) . . ? C52 Fe3 C48 119.43(19) . . ? C47 Fe3 C48 40.72(18) . . ? C51 Fe3 C48 157.08(18) . . ? C52 Fe3 C53 40.27(19) . . ? C47 Fe3 C53 114.87(19) . . ? C51 Fe3 C53 68.46(19) . . ? C48 Fe3 C53 103.37(19) . . ? C52 Fe3 C46 117.25(19) . . ? C47 Fe3 C46 40.42(18) . . ? C51 Fe3 C46 107.49(19) . . ? C48 Fe3 C46 68.45(18) . . ? C53 Fe3 C46 150.30(18) . . ? C52 Fe3 C50 67.77(19) . . ? C47 Fe3 C50 161.37(18) . . ? C51 Fe3 C50 40.59(18) . . ? C48 Fe3 C50 157.82(18) . . ? C53 Fe3 C50 67.79(18) . . ? C46 Fe3 C50 129.27(18) . . ? C52 Fe3 C45 154.96(18) . . ? C47 Fe3 C45 67.56(18) . . ? C51 Fe3 C45 124.31(18) . . ? C48 Fe3 C45 68.04(18) . . ? C53 Fe3 C45 164.65(18) . . ? C46 Fe3 C45 40.15(18) . . ? C50 Fe3 C45 115.19(17) . . ? C52 Fe3 C66 158.28(19) . . ? C47 Fe3 C66 68.11(18) . . ? C51 Fe3 C66 160.80(18) . . ? C48 Fe3 C66 40.61(17) . . ? C53 Fe3 C66 124.90(18) . . ? C46 Fe3 C66 68.21(18) . . ? C50 Fe3 C66 126.88(17) . . ? C45 Fe3 C66 40.49(17) . . ? C52 Fe3 C49 67.78(18) . . ? C47 Fe3 C49 151.79(18) . . ? C51 Fe3 C49 68.36(18) . . ? C48 Fe3 C49 120.05(17) . . ? C53 Fe3 C49 40.40(17) . . ? C46 Fe3 C49 167.67(18) . . ? C50 Fe3 C49 40.25(17) . . ? C45 Fe3 C49 131.83(17) . . ? C66 Fe3 C49 111.64(17) . . ? C52 Fe3 Sc3 126.59(14) . . ? C47 Fe3 Sc3 127.92(14) . . ? C51 Fe3 Sc3 108.52(13) . . ? C48 Fe3 Sc3 93.23(13) . . ? C53 Fe3 Sc3 94.93(13) . . ? C46 Fe3 Sc3 113.62(13) . . ? C50 Fe3 Sc3 68.25(12) . . ? C45 Fe3 Sc3 73.51(12) . . ? C66 Fe3 Sc3 59.82(12) . . ? C49 Fe3 Sc3 59.17(12) . . ? P4 P1 P2 99.80(6) . . ? P4 P1 P3 100.08(6) . . ? P2 P1 P3 99.81(6) . . ? P6 P2 P1 100.63(6) . . ? P6 P2 Sc1 86.68(5) . . ? P1 P2 Sc1 83.31(5) . . ? P6 P2 Sc3 88.33(5) . . ? P1 P2 Sc3 83.64(5) . . ? Sc1 P2 Sc3 164.92(5) . . ? P7 P3 P1 100.35(6) . . ? P7 P3 Sc2 84.95(5) . . ? P1 P3 Sc2 84.60(5) . . ? P7 P3 Sc1 88.02(5) . . ? P1 P3 Sc1 82.80(5) . . ? Sc2 P3 Sc1 164.23(5) . . ? P5 P4 P1 100.33(6) . . ? P5 P4 Sc3 86.42(5) . . ? P1 P4 Sc3 83.43(5) . . ? P5 P4 Sc2 86.00(5) . . ? P1 P4 Sc2 83.70(5) . . ? Sc3 P4 Sc2 163.64(5) . . ? P4 P5 P6 105.99(6) . . ? P4 P5 P7 104.67(7) . . ? P6 P5 P7 59.87(5) . . ? P2 P6 P7 105.51(6) . . ? P2 P6 P5 103.94(6) . . ? P7 P6 P5 60.22(5) . . ? P3 P7 P6 104.64(6) . . ? P3 P7 P5 105.43(7) . . ? P6 P7 P5 59.91(5) . . ? N1 Si1 C12 112.2(2) . . ? N1 Si1 C11 107.38(19) . . ? C12 Si1 C11 106.9(2) . . ? N1 Si1 C13 110.6(2) . . ? C12 Si1 C13 109.0(2) . . ? C11 Si1 C13 110.6(2) . . ? N2 Si2 C18 107.22(19) . . ? N2 Si2 C17 112.2(2) . . ? C18 Si2 C17 107.7(3) . . ? N2 Si2 C19 111.5(2) . . ? C18 Si2 C19 108.4(3) . . ? C17 Si2 C19 109.6(3) . . ? N3 Si3 C34 111.8(3) . . ? N3 Si3 C33 106.9(2) . . ? C34 Si3 C33 108.6(3) . . ? N3 Si3 C35 111.6(2) . . ? C34 Si3 C35 108.3(3) . . ? C33 Si3 C35 109.6(3) . . ? N4 Si4 C41 112.2(3) . . ? N4 Si4 C40 112.4(3) . . ? C41 Si4 C40 105.3(3) . . ? N4 Si4 C39 109.6(3) . . ? C41 Si4 C39 107.6(3) . . ? C40 Si4 C39 109.6(3) . . ? N5 Si5 C55 107.0(2) . . ? N5 Si5 C54 112.2(2) . . ? C55 Si5 C54 108.4(3) . . ? N5 Si5 C56 110.7(2) . . ? C55 Si5 C56 110.4(2) . . ? C54 Si5 C56 108.2(3) . . ? N6 Si6 C61 107.5(2) . . ? N6 Si6 C60 113.2(2) . . ? C61 Si6 C60 106.3(3) . . ? N6 Si6 C62 110.5(2) . . ? C61 Si6 C62 110.1(3) . . ? C60 Si6 C62 109.1(3) . . ? C1 N1 Si1 120.5(3) . . ? C1 N1 Sc1 92.8(3) . . ? Si1 N1 Sc1 146.0(2) . . ? C6 N2 Si2 124.6(3) . . ? C6 N2 Sc1 90.8(2) . . ? Si2 N2 Sc1 134.9(2) . . ? C23 N3 Si3 121.3(3) . . ? C23 N3 Sc2 93.0(3) . . ? Si3 N3 Sc2 144.2(2) . . ? C28 N4 Si4 120.2(4) . . ? C28 N4 Sc2 90.1(4) . . ? Si4 N4 Sc2 147.3(3) . . ? C66 N5 Si5 121.5(3) . . ? C66 N5 Sc3 92.9(3) . . ? Si5 N5 Sc3 145.0(2) . . ? C49 N6 Si6 124.1(3) . . ? C49 N6 Sc3 91.3(2) . . ? Si6 N6 Sc3 139.0(2) . . ? N1 C1 C5 129.6(4) . . ? N1 C1 C2 124.5(4) . . ? C5 C1 C2 105.7(4) . . ? N1 C1 Fe1 124.4(3) . . ? C5 C1 Fe1 67.4(3) . . ? C2 C1 Fe1 68.8(3) . . ? N1 C1 Sc1 53.3(2) . . ? C5 C1 Sc1 126.1(3) . . ? C2 C1 Sc1 93.1(3) . . ? Fe1 C1 Sc1 73.96(13) . . ? C3 C2 C1 108.4(4) . . ? C3 C2 Fe1 69.2(3) . . ? C1 C2 Fe1 70.5(3) . . ? C3 C2 H2A 125.8 . . ? C1 C2 H2A 125.8 . . ? Fe1 C2 H2A 125.8 . . ? C4 C3 C2 108.3(4) . . ? C4 C3 Fe1 69.3(3) . . ? C2 C3 Fe1 70.8(3) . . ? C4 C3 H3A 125.8 . . ? C2 C3 H3A 125.8 . . ? Fe1 C3 H3A 125.8 . . ? C3 C4 C5 108.6(4) . . ? C3 C4 Fe1 70.5(3) . . ? C5 C4 Fe1 69.7(3) . . ? C3 C4 H4A 125.7 . . ? C5 C4 H4A 125.7 . . ? Fe1 C4 H4A 125.7 . . ? C4 C5 C1 109.0(4) . . ? C4 C5 Fe1 69.9(3) . . ? C1 C5 Fe1 72.1(3) . . ? C4 C5 H5A 125.5 . . ? C1 C5 H5A 125.5 . . ? Fe1 C5 H5A 125.5 . . ? N2 C6 C10 130.9(4) . . ? N2 C6 C7 122.9(4) . . ? C10 C6 C7 105.7(4) . . ? N2 C6 Fe1 123.8(3) . . ? C10 C6 Fe1 66.6(2) . . ? C7 C6 Fe1 68.2(2) . . ? N2 C6 Sc1 55.6(2) . . ? C10 C6 Sc1 130.9(3) . . ? C7 C6 Sc1 84.4(3) . . ? Fe1 C6 Sc1 73.79(13) . . ? C8 C7 C6 108.9(4) . . ? C8 C7 Fe1 68.4(3) . . ? C6 C7 Fe1 71.5(3) . . ? C8 C7 Sc1 136.3(3) . . ? C6 C7 Sc1 64.3(2) . . ? Fe1 C7 Sc1 68.77(12) . . ? C8 C7 H7A 125.6 . . ? C6 C7 H7A 125.6 . . ? Fe1 C7 H7A 125.6 . . ? Sc1 C7 H7A 75.3 . . ? C9 C8 C7 107.3(4) . . ? C9 C8 Fe1 69.0(3) . . ? C7 C8 Fe1 71.2(3) . . ? C9 C8 H8A 126.3 . . ? C7 C8 H8A 126.3 . . ? Fe1 C8 H8A 126.3 . . ? C10 C9 C8 108.9(4) . . ? C10 C9 Fe1 70.2(3) . . ? C8 C9 Fe1 70.2(3) . . ? C10 C9 H9A 125.5 . . ? C8 C9 H9A 125.5 . . ? Fe1 C9 H9A 125.5 . . ? C9 C10 C6 109.0(4) . . ? C9 C10 Fe1 69.3(3) . . ? C6 C10 Fe1 73.1(3) . . ? C9 C10 H10A 125.5 . . ? C6 C10 H10A 125.5 . . ? Fe1 C10 H10A 125.5 . . ? Si1 C11 H11A 109.5 . . ? Si1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si1 C12 H12A 109.5 . . ? Si1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C16 C13 C14 108.7(4) . . ? C16 C13 C15 109.0(4) . . ? C14 C13 C15 109.0(4) . . ? C16 C13 Si1 110.7(3) . . ? C14 C13 Si1 109.4(3) . . ? C15 C13 Si1 109.9(3) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si2 C17 H17A 109.5 . . ? Si2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C18 H18A 109.5 . . ? Si2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C21 107.9(5) . . ? C20 C19 C22 110.5(6) . . ? C21 C19 C22 107.3(5) . . ? C20 C19 Si2 111.4(4) . . ? C21 C19 Si2 111.0(4) . . ? C22 C19 Si2 108.6(4) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C23 C27 128.9(5) . . ? N3 C23 C24 124.8(5) . . ? C27 C23 C24 106.1(5) . . ? N3 C23 Fe2 124.4(4) . . ? C27 C23 Fe2 67.1(3) . . ? C24 C23 Fe2 69.2(3) . . ? N3 C23 Sc2 53.1(2) . . ? C27 C23 Sc2 123.7(4) . . ? C24 C23 Sc2 95.2(3) . . ? Fe2 C23 Sc2 73.56(17) . . ? C25 C24 C23 108.1(5) . . ? C25 C24 Fe2 68.8(4) . . ? C23 C24 Fe2 70.1(3) . . ? C25 C24 H24A 125.9 . . ? C23 C24 H24A 125.9 . . ? Fe2 C24 H24A 125.9 . . ? C26 C25 C24 108.0(5) . . ? C26 C25 Fe2 69.0(4) . . ? C24 C25 Fe2 71.0(3) . . ? C26 C25 H25A 126.0 . . ? C24 C25 H25A 126.0 . . ? Fe2 C25 H25A 126.0 . . ? C27 C26 C25 108.9(5) . . ? C27 C26 Fe2 69.5(3) . . ? C25 C26 Fe2 70.6(3) . . ? C27 C26 H26A 125.5 . . ? C25 C26 H26A 125.5 . . ? Fe2 C26 H26A 125.5 . . ? C26 C27 C23 108.8(5) . . ? C26 C27 Fe2 69.9(4) . . ? C23 C27 Fe2 72.2(3) . . ? C26 C27 H27A 125.6 . . ? C23 C27 H27A 125.6 . . ? Fe2 C27 H27A 125.6 . . ? N4 C28 C29 123.3(5) . . ? N4 C28 C32 130.7(6) . . ? C29 C28 C32 105.3(5) . . ? N4 C28 Fe2 123.3(4) . . ? C29 C28 Fe2 67.5(3) . . ? C32 C28 Fe2 66.7(4) . . ? N4 C28 Sc2 56.2(3) . . ? C29 C28 Sc2 83.8(3) . . ? C32 C28 Sc2 130.1(5) . . ? Fe2 C28 Sc2 72.74(18) . . ? C30 C29 C28 108.9(5) . . ? C30 C29 Fe2 68.7(3) . . ? C28 C29 Fe2 72.9(4) . . ? C30 C29 Sc2 136.5(4) . . ? C28 C29 Sc2 65.4(3) . . ? Fe2 C29 Sc2 68.63(16) . . ? C30 C29 H29A 125.6 . . ? C28 C29 H29A 125.6 . . ? Fe2 C29 H29A 125.6 . . ? Sc2 C29 H29A 75.3 . . ? C31 C30 C29 107.7(5) . . ? C31 C30 Fe2 70.1(4) . . ? C29 C30 Fe2 70.9(3) . . ? C31 C30 H30A 126.1 . . ? C29 C30 H30A 126.1 . . ? Fe2 C30 H30A 126.1 . . ? C32 C31 C30 108.4(5) . . ? C32 C31 Fe2 70.4(4) . . ? C30 C31 Fe2 69.7(3) . . ? C32 C31 H31A 125.8 . . ? C30 C31 H31A 125.8 . . ? Fe2 C31 H31A 125.8 . . ? C31 C32 C28 109.4(6) . . ? C31 C32 Fe2 69.9(4) . . ? C28 C32 Fe2 73.3(3) . . ? C31 C32 H32A 125.3 . . ? C28 C32 H32A 125.3 . . ? Fe2 C32 H32A 125.3 . . ? Si3 C33 H33A 109.5 . . ? Si3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Si3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Si3 C34 H34A 109.5 . . ? Si3 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si3 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C38 C35 C37 107.1(5) . . ? C38 C35 C36 108.8(5) . . ? C37 C35 C36 108.1(5) . . ? C38 C35 Si3 112.7(4) . . ? C37 C35 Si3 110.6(4) . . ? C36 C35 Si3 109.4(4) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C43 C39 C44 107.6(5) . . ? C43 C39 C42 107.6(5) . . ? C44 C39 C42 109.3(5) . . ? C43 C39 Si4 113.5(5) . . ? C44 C39 Si4 109.2(4) . . ? C42 C39 Si4 109.5(4) . . ? Si4 C40 H40A 109.5 . . ? Si4 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si4 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si4 C41 H41A 109.5 . . ? Si4 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si4 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C39 C43 H43A 109.5 . . ? C39 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C39 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C66 108.6(4) . . ? C46 C45 Fe3 68.9(3) . . ? C66 C45 Fe3 70.3(2) . . ? C46 C45 H45A 125.7 . . ? C66 C45 H45A 125.7 . . ? Fe3 C45 H45A 125.7 . . ? C47 C46 C45 107.9(4) . . ? C47 C46 Fe3 69.2(3) . . ? C45 C46 Fe3 70.9(3) . . ? C47 C46 H46A 126.1 . . ? C45 C46 H46A 126.1 . . ? Fe3 C46 H46A 126.1 . . ? C46 C47 C48 108.9(4) . . ? C46 C47 Fe3 70.4(3) . . ? C48 C47 Fe3 70.0(3) . . ? C46 C47 H47A 125.5 . . ? C48 C47 H47A 125.5 . . ? Fe3 C47 H47A 125.5 . . ? C47 C48 C66 108.1(4) . . ? C47 C48 Fe3 69.3(3) . . ? C66 C48 Fe3 71.5(3) . . ? C47 C48 H48A 125.9 . . ? C66 C48 H48A 125.9 . . ? Fe3 C48 H48A 125.9 . . ? N6 C49 C53 130.0(4) . . ? N6 C49 C50 124.1(4) . . ? C53 C49 C50 105.5(4) . . ? N6 C49 Fe3 124.0(3) . . ? C53 C49 Fe3 67.0(2) . . ? C50 C49 Fe3 68.0(2) . . ? N6 C49 Sc3 55.0(2) . . ? C53 C49 Sc3 130.9(3) . . ? C50 C49 Sc3 86.1(3) . . ? Fe3 C49 Sc3 74.43(13) . . ? C51 C50 C49 109.3(4) . . ? C51 C50 Fe3 68.8(3) . . ? C49 C50 Fe3 71.8(2) . . ? C51 C50 Sc3 136.8(3) . . ? C49 C50 Sc3 63.1(2) . . ? Fe3 C50 Sc3 68.65(12) . . ? C51 C50 H50A 125.3 . . ? C49 C50 H50A 125.3 . . ? Fe3 C50 H50A 125.3 . . ? Sc3 C50 H50A 76.0 . . ? C52 C51 C50 106.9(4) . . ? C52 C51 Fe3 69.2(3) . . ? C50 C51 Fe3 70.6(3) . . ? C52 C51 H51A 126.5 . . ? C50 C51 H51A 126.5 . . ? Fe3 C51 H51A 126.5 . . ? C53 C52 C51 109.1(4) . . ? C53 C52 Fe3 70.4(3) . . ? C51 C52 Fe3 70.1(3) . . ? C53 C52 H52A 125.4 . . ? C51 C52 H52A 125.4 . . ? Fe3 C52 H52A 125.4 . . ? C52 C53 C49 109.1(4) . . ? C52 C53 Fe3 69.3(3) . . ? C49 C53 Fe3 72.6(2) . . ? C52 C53 H53A 125.5 . . ? C49 C53 H53A 125.5 . . ? Fe3 C53 H53A 125.5 . . ? Si5 C54 H54A 109.5 . . ? Si5 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? Si5 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si5 C55 H55A 109.5 . . ? Si5 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? Si5 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C59 C56 C58 108.8(5) . . ? C59 C56 C57 107.8(5) . . ? C58 C56 C57 109.0(5) . . ? C59 C56 Si5 109.6(4) . . ? C58 C56 Si5 110.1(4) . . ? C57 C56 Si5 111.5(4) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C56 C59 H59A 109.5 . . ? C56 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C56 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si6 C60 H60A 109.5 . . ? Si6 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? Si6 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? Si6 C61 H61A 109.5 . . ? Si6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? Si6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C63 C62 C64 108.8(5) . . ? C63 C62 C65 108.0(6) . . ? C64 C62 C65 108.3(6) . . ? C63 C62 Si6 112.2(4) . . ? C64 C62 Si6 110.5(4) . . ? C65 C62 Si6 108.9(4) . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C62 C65 H65A 109.5 . . ? C62 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C62 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? N5 C66 C48 128.5(4) . . ? N5 C66 C45 124.9(4) . . ? C48 C66 C45 106.5(4) . . ? N5 C66 Fe3 124.8(3) . . ? C48 C66 Fe3 67.9(2) . . ? C45 C66 Fe3 69.2(2) . . ? N5 C66 Sc3 53.3(2) . . ? C48 C66 Sc3 126.5(3) . . ? C45 C66 Sc3 93.6(3) . . ? Fe3 C66 Sc3 74.52(14) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 23.90 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 5.114 _refine_diff_density_min -1.134 _refine_diff_density_rms 0.097 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 1.000 530 52 ' ' 2 0.500 0.427 0.500 488 52 ' ' _platon_squeeze_details ; ; #===END data_Sc4P8 _database_code_depnum_ccdc_archive 'CCDC 857227' #TrackingRef '- P4_activation_cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C88 H152 Fe4 N8 P8 Sc4 Si8, 2(C7 H3)' _chemical_formula_sum 'C102 H158 Fe4 N8 P8 Sc4 Si8' _chemical_formula_weight 2372.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.581(3) _cell_length_b 16.495(3) _cell_length_c 26.449(6) _cell_angle_alpha 80.486(2) _cell_angle_beta 79.606(2) _cell_angle_gamma 67.127(2) _cell_volume 6127(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7988 _cell_measurement_theta_min 3.77 _cell_measurement_theta_max 25.87 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.286 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2492 _exptl_absorpt_coefficient_mu 0.894 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8850 _exptl_absorpt_correction_T_max 0.9567 _exptl_absorpt_process_details 'Twinabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56284 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_sigmaI/netI 0.1065 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.72 _diffrn_reflns_theta_max 28.68 _reflns_number_total 30396 _reflns_number_gt 18093 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30396 _refine_ls_number_parameters 1209 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1195 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.1698 _refine_ls_wR_factor_gt 0.1417 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.000 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 Sc1 Sc 0.47064(5) 0.30250(5) 0.66573(3) 0.01804(16) Uani 1 1 d . . . Sc2 Sc 0.13656(5) 0.36166(5) 0.79456(3) 0.01914(16) Uani 1 1 d . . . Sc3 Sc 0.21068(5) 0.02422(5) 0.74947(3) 0.01910(16) Uani 1 1 d . . . Sc4 Sc 0.56362(5) -0.01891(5) 0.78504(3) 0.01919(16) Uani 1 1 d . . . P1 P 0.30813(7) 0.31522(7) 0.73324(4) 0.0184(2) Uani 1 1 d . . . P2 P 0.39267(7) 0.21842(7) 0.79042(4) 0.0182(2) Uani 1 1 d . . . P3 P 0.30855(7) 0.12724(7) 0.81715(4) 0.0181(2) Uani 1 1 d . . . P4 P 0.38228(7) 0.02058(7) 0.76638(4) 0.0175(2) Uani 1 1 d . . . P5 P 0.40885(7) 0.10172(7) 0.69491(4) 0.0185(2) Uani 1 1 d . . . P6 P 0.27052(7) 0.22397(7) 0.69749(4) 0.0182(2) Uani 1 1 d . . . P7 P 0.19147(7) 0.18974(7) 0.77016(4) 0.0184(2) Uani 1 1 d . . . P8 P 0.49865(7) 0.14650(7) 0.72972(4) 0.0177(2) Uani 1 1 d . . . Fe1 Fe 0.63530(4) 0.27517(4) 0.59674(2) 0.02156(13) Uani 1 1 d . . . Fe2 Fe 0.10136(4) 0.53160(4) 0.82117(2) 0.02269(14) Uani 1 1 d . . . Fe3 Fe 0.03379(4) 0.04569(4) 0.72554(2) 0.02595(15) Uani 1 1 d . . . Fe4 Fe 0.61064(4) -0.17997(4) 0.84736(2) 0.02490(14) Uani 1 1 d . . . Si1 Si 0.48115(10) 0.49150(9) 0.71076(5) 0.0332(3) Uani 1 1 d . . . Si2 Si 0.33058(8) 0.40594(8) 0.56481(5) 0.0244(3) Uani 1 1 d . . . Si3 Si 0.06454(8) 0.29489(8) 0.92589(5) 0.0239(3) Uani 1 1 d . . . Si4 Si -0.07630(9) 0.43329(8) 0.73848(5) 0.0297(3) Uani 1 1 d . . . Si5 Si 0.20855(9) -0.14375(8) 0.85336(5) 0.0290(3) Uani 1 1 d . . . Si6 Si 0.32759(9) -0.09669(8) 0.63977(5) 0.0280(3) Uani 1 1 d . . . Si7 Si 0.65413(9) 0.07070(8) 0.86798(5) 0.0258(3) Uani 1 1 d . . . Si8 Si 0.75720(8) -0.10016(8) 0.68670(5) 0.0274(3) Uani 1 1 d . . . N1 N 0.5159(2) 0.3928(2) 0.68469(13) 0.0248(8) Uani 1 1 d . . . N2 N 0.4207(2) 0.3252(2) 0.59553(12) 0.0201(7) Uani 1 1 d . . . N3 N 0.1213(2) 0.3420(2) 0.87432(13) 0.0227(7) Uani 1 1 d . . . N4 N 0.0212(2) 0.4368(2) 0.75896(14) 0.0251(8) Uani 1 1 d . . . N5 N 0.1679(3) -0.0518(2) 0.80928(13) 0.0258(8) Uani 1 1 d . . . N6 N 0.2441(2) -0.0170(2) 0.67683(13) 0.0246(8) Uani 1 1 d . . . N7 N 0.5939(3) 0.0139(2) 0.84975(13) 0.0256(8) Uani 1 1 d . . . N8 N 0.6699(2) -0.0988(2) 0.73731(13) 0.0242(8) Uani 1 1 d . . . C1 C 0.6060(3) 0.3533(3) 0.65800(16) 0.0245(9) Uani 1 1 d . . . C2 C 0.6699(3) 0.2637(3) 0.67035(17) 0.0263(9) Uani 1 1 d . . . H2A H 0.6585 0.2216 0.7002 0.032 Uiso 1 1 calc R . . C3 C 0.7517(3) 0.2451(3) 0.63272(18) 0.0313(10) Uani 1 1 d . . . H3A H 0.8078 0.1886 0.6322 0.038 Uiso 1 1 calc R . . C4 C 0.7397(3) 0.3213(3) 0.59670(18) 0.0323(11) Uani 1 1 d . . . H4A H 0.7859 0.3276 0.5663 0.039 Uiso 1 1 calc R . . C5 C 0.6507(3) 0.3869(3) 0.61101(17) 0.0271(10) Uani 1 1 d . . . H5A H 0.6238 0.4471 0.5920 0.032 Uiso 1 1 calc R . . C6 C 0.5105(3) 0.2826(3) 0.57095(15) 0.0230(9) Uani 1 1 d . . . C7 C 0.5694(3) 0.1925(3) 0.58510(15) 0.0217(9) Uani 1 1 d . . . H7A H 0.5506 0.1506 0.6124 0.026 Uiso 1 1 calc R . . C8 C 0.6600(3) 0.1731(3) 0.55533(16) 0.0269(9) Uani 1 1 d . . . H8A H 0.7139 0.1150 0.5568 0.032 Uiso 1 1 calc R . . C9 C 0.6579(3) 0.2500(3) 0.52129(16) 0.0280(10) Uani 1 1 d . . . H9A H 0.7105 0.2556 0.4949 0.034 Uiso 1 1 calc R . . C10 C 0.5685(3) 0.3175(3) 0.53181(16) 0.0261(9) Uani 1 1 d . . . H10A H 0.5482 0.3793 0.5142 0.031 Uiso 1 1 calc R . . C11 C 0.3497(3) 0.5405(3) 0.7192(2) 0.0453(13) Uani 1 1 d . . . H11A H 0.3274 0.5548 0.6853 0.068 Uiso 1 1 calc R . . H11B H 0.3280 0.5946 0.7364 0.068 Uiso 1 1 calc R . . H11C H 0.3250 0.4979 0.7404 0.068 Uiso 1 1 calc R . . C12 C 0.5257(4) 0.5726(3) 0.6677(2) 0.0489(14) Uani 1 1 d . . . H12A H 0.5037 0.5833 0.6339 0.073 Uiso 1 1 calc R . . H12B H 0.5945 0.5487 0.6634 0.073 Uiso 1 1 calc R . . H12C H 0.5022 0.6284 0.6833 0.073 Uiso 1 1 calc R . . C13 C 0.5257(4) 0.4695(4) 0.7757(2) 0.0452(14) Uani 1 1 d . . . C14 C 0.4780(4) 0.4157(4) 0.8142(2) 0.0473(14) Uani 1 1 d . . . H14A H 0.5020 0.4045 0.8475 0.071 Uiso 1 1 calc R . . H14B H 0.4913 0.3592 0.8012 0.071 Uiso 1 1 calc R . . H14C H 0.4100 0.4487 0.8187 0.071 Uiso 1 1 calc R . . C15 C 0.5064(7) 0.5569(5) 0.7968(3) 0.093(3) Uani 1 1 d . . . H15A H 0.5175 0.5452 0.8331 0.140 Uiso 1 1 calc R . . H15B H 0.4409 0.5961 0.7942 0.140 Uiso 1 1 calc R . . H15C H 0.5483 0.5853 0.7766 0.140 Uiso 1 1 calc R . . C16 C 0.6329(4) 0.4143(5) 0.7689(2) 0.0644(18) Uani 1 1 d . . . H16A H 0.6577 0.4063 0.8016 0.097 Uiso 1 1 calc R . . H16B H 0.6648 0.4454 0.7421 0.097 Uiso 1 1 calc R . . H16C H 0.6440 0.3563 0.7586 0.097 Uiso 1 1 calc R . . C17 C 0.3623(4) 0.5024(3) 0.53200(19) 0.0385(12) Uani 1 1 d . . . H17A H 0.3879 0.5232 0.5562 0.058 Uiso 1 1 calc R . . H17B H 0.3060 0.5504 0.5207 0.058 Uiso 1 1 calc R . . H17C H 0.4094 0.4840 0.5019 0.058 Uiso 1 1 calc R . . C18 C 0.2315(3) 0.4515(3) 0.61647(17) 0.0317(10) Uani 1 1 d . . . H18A H 0.2132 0.4035 0.6359 0.048 Uiso 1 1 calc R . . H18B H 0.1778 0.4959 0.6007 0.048 Uiso 1 1 calc R . . H18C H 0.2515 0.4790 0.6399 0.048 Uiso 1 1 calc R . . C19 C 0.2926(3) 0.3595(3) 0.51555(18) 0.0339(11) Uani 1 1 d . . . C20 C 0.3682(5) 0.3382(5) 0.4691(2) 0.070(2) Uani 1 1 d . . . H20A H 0.3468 0.3166 0.4432 0.105 Uiso 1 1 calc R . . H20B H 0.4260 0.2925 0.4801 0.105 Uiso 1 1 calc R . . H20C H 0.3803 0.3917 0.4540 0.105 Uiso 1 1 calc R . . C21 C 0.2016(4) 0.4265(4) 0.4963(2) 0.0614(17) Uani 1 1 d . . . H21A H 0.1840 0.4016 0.4705 0.092 Uiso 1 1 calc R . . H21B H 0.2112 0.4810 0.4808 0.092 Uiso 1 1 calc R . . H21C H 0.1513 0.4398 0.5255 0.092 Uiso 1 1 calc R . . C22 C 0.2738(6) 0.2770(4) 0.5412(3) 0.078(2) Uani 1 1 d . . . H22A H 0.2578 0.2504 0.5155 0.116 Uiso 1 1 calc R . . H22B H 0.2214 0.2933 0.5691 0.116 Uiso 1 1 calc R . . H22C H 0.3301 0.2342 0.5554 0.116 Uiso 1 1 calc R . . C23 C 0.1348(3) 0.4211(3) 0.87754(16) 0.0241(9) Uani 1 1 d . . . C24 C 0.2181(3) 0.4380(3) 0.85321(17) 0.0248(9) Uani 1 1 d . . . H24A H 0.2745 0.3958 0.8339 0.030 Uiso 1 1 calc R . . C25 C 0.2052(3) 0.5263(3) 0.86098(17) 0.0274(10) Uani 1 1 d . . . H25A H 0.2516 0.5558 0.8492 0.033 Uiso 1 1 calc R . . C26 C 0.1161(3) 0.5627(3) 0.88981(18) 0.0316(10) Uani 1 1 d . . . H26A H 0.0884 0.6233 0.9015 0.038 Uiso 1 1 calc R . . C27 C 0.0709(3) 0.5005(3) 0.89886(16) 0.0276(10) Uani 1 1 d . . . H27A H 0.0069 0.5096 0.9181 0.033 Uiso 1 1 calc R . . C28 C 0.0295(3) 0.5169(3) 0.76536(17) 0.0270(10) Uani 1 1 d . . . C29 C 0.1075(3) 0.5432(3) 0.74118(17) 0.0274(10) Uani 1 1 d . . . H29A H 0.1620 0.5086 0.7171 0.033 Uiso 1 1 calc R . . C30 C 0.0956(4) 0.6244(3) 0.75836(19) 0.0346(11) Uani 1 1 d . . . H30A H 0.1382 0.6582 0.7476 0.042 Uiso 1 1 calc R . . C31 C 0.0102(3) 0.6498(3) 0.79256(19) 0.0339(11) Uani 1 1 d . . . H31A H -0.0171 0.7051 0.8103 0.041 Uiso 1 1 calc R . . C32 C -0.0294(3) 0.5844(3) 0.79799(19) 0.0326(11) Uani 1 1 d . . . H32A H -0.0892 0.5858 0.8201 0.039 Uiso 1 1 calc R . . C33 C 0.0510(3) 0.2004(3) 0.90249(18) 0.0330(11) Uani 1 1 d . . . H33A H 0.0110 0.2227 0.8748 0.049 Uiso 1 1 calc R . . H33B H 0.0221 0.1697 0.9311 0.049 Uiso 1 1 calc R . . H33C H 0.1129 0.1592 0.8893 0.049 Uiso 1 1 calc R . . C34 C -0.0568(3) 0.3726(3) 0.9482(2) 0.0385(12) Uani 1 1 d . . . H34A H -0.0860 0.4095 0.9182 0.058 Uiso 1 1 calc R . . H34B H -0.0529 0.4104 0.9719 0.058 Uiso 1 1 calc R . . H34C H -0.0948 0.3384 0.9659 0.058 Uiso 1 1 calc R . . C35 C 0.1351(3) 0.2550(3) 0.98287(16) 0.0300(10) Uani 1 1 d . . . C36 C 0.1469(4) 0.3333(3) 1.0021(2) 0.0473(14) Uani 1 1 d . . . H36A H 0.1745 0.3132 1.0346 0.071 Uiso 1 1 calc R . . H36B H 0.0855 0.3809 1.0079 0.071 Uiso 1 1 calc R . . H36C H 0.1884 0.3552 0.9761 0.071 Uiso 1 1 calc R . . C37 C 0.2326(3) 0.1872(3) 0.96623(19) 0.0413(12) Uani 1 1 d . . . H37A H 0.2678 0.1643 0.9960 0.062 Uiso 1 1 calc R . . H37B H 0.2666 0.2157 0.9391 0.062 Uiso 1 1 calc R . . H37C H 0.2258 0.1383 0.9529 0.062 Uiso 1 1 calc R . . C38 C 0.0837(4) 0.2120(4) 1.02712(19) 0.0470(14) Uani 1 1 d . . . H38A H 0.1180 0.1946 1.0572 0.071 Uiso 1 1 calc R . . H38B H 0.0803 0.1595 1.0162 0.071 Uiso 1 1 calc R . . H38C H 0.0201 0.2543 1.0363 0.071 Uiso 1 1 calc R . . C39 C -0.0811(4) 0.3216(3) 0.7616(2) 0.0410(12) Uani 1 1 d . . . H39A H -0.0965 0.3163 0.7993 0.061 Uiso 1 1 calc R . . H39B H -0.0199 0.2759 0.7518 0.061 Uiso 1 1 calc R . . H39C H -0.1294 0.3140 0.7458 0.061 Uiso 1 1 calc R . . C40 C -0.1871(4) 0.5206(4) 0.7653(3) 0.0577(17) Uani 1 1 d . . . H40A H -0.1945 0.5107 0.8031 0.087 Uiso 1 1 calc R . . H40B H -0.2409 0.5176 0.7525 0.087 Uiso 1 1 calc R . . H40C H -0.1836 0.5790 0.7543 0.087 Uiso 1 1 calc R . . C41 C -0.0670(4) 0.4504(4) 0.6651(2) 0.0425(13) Uani 1 1 d . . . C42 C -0.1592(4) 0.4583(5) 0.6472(3) 0.077(2) Uani 1 1 d . . . H42A H -0.1513 0.4613 0.6094 0.115 Uiso 1 1 calc R . . H42B H -0.2101 0.5120 0.6586 0.115 Uiso 1 1 calc R . . H42C H -0.1746 0.4065 0.6623 0.115 Uiso 1 1 calc R . . C43 C -0.0496(4) 0.5366(4) 0.6459(2) 0.0573(17) Uani 1 1 d . . . H43A H -0.0524 0.5498 0.6086 0.086 Uiso 1 1 calc R . . H43B H 0.0125 0.5298 0.6531 0.086 Uiso 1 1 calc R . . H43C H -0.0978 0.5853 0.6637 0.086 Uiso 1 1 calc R . . C44 C 0.0147(4) 0.3728(4) 0.6424(2) 0.0540(15) Uani 1 1 d . . . H44A H 0.0266 0.3867 0.6049 0.081 Uiso 1 1 calc R . . H44B H -0.0012 0.3197 0.6496 0.081 Uiso 1 1 calc R . . H44C H 0.0710 0.3622 0.6580 0.081 Uiso 1 1 calc R . . C45 C 0.0741(3) -0.0143(3) 0.79848(16) 0.0265(10) Uani 1 1 d . . . C46 C 0.0215(3) -0.0544(3) 0.77896(18) 0.0326(11) Uani 1 1 d . . . H46A H 0.0438 -0.1180 0.7728 0.039 Uiso 1 1 calc R . . C47 C -0.0682(3) 0.0099(3) 0.77170(19) 0.0370(12) Uani 1 1 d . . . H47A H -0.1198 -0.0006 0.7595 0.044 Uiso 1 1 calc R . . C48 C -0.0729(3) 0.0922(3) 0.78417(19) 0.0349(11) Uani 1 1 d . . . H48A H -0.1278 0.1495 0.7825 0.042 Uiso 1 1 calc R . . C49 C 0.0147(3) 0.0769(3) 0.80071(17) 0.0301(10) Uani 1 1 d . . . H49A H 0.0325 0.1230 0.8114 0.036 Uiso 1 1 calc R . . C50 C 0.1499(3) 0.0236(3) 0.66727(16) 0.0266(9) Uani 1 1 d . . . C51 C 0.0861(3) -0.0161(3) 0.65979(17) 0.0310(10) Uani 1 1 d . . . H51A H 0.1023 -0.0804 0.6572 0.037 Uiso 1 1 calc R . . C52 C -0.0025(3) 0.0521(3) 0.65441(18) 0.0360(11) Uani 1 1 d . . . H52A H -0.0595 0.0439 0.6476 0.043 Uiso 1 1 calc R . . C53 C 0.0019(3) 0.1334(3) 0.66121(17) 0.0316(10) Uani 1 1 d . . . H53A H -0.0505 0.1926 0.6596 0.038 Uiso 1 1 calc R . . C54 C 0.0962(3) 0.1159(3) 0.66850(16) 0.0269(9) Uani 1 1 d . . . H54A H 0.1203 0.1610 0.6746 0.032 Uiso 1 1 calc R . . C55 C 0.3393(3) -0.1896(3) 0.8399(2) 0.0390(12) Uani 1 1 d . . . H55A H 0.3584 -0.2133 0.8063 0.059 Uiso 1 1 calc R . . H55B H 0.3650 -0.2370 0.8670 0.059 Uiso 1 1 calc R . . H55C H 0.3632 -0.1425 0.8394 0.059 Uiso 1 1 calc R . . C56 C 0.1652(4) -0.2328(3) 0.8467(2) 0.0470(14) Uani 1 1 d . . . H56A H 0.1841 -0.2496 0.8113 0.071 Uiso 1 1 calc R . . H56B H 0.0965 -0.2106 0.8541 0.071 Uiso 1 1 calc R . . H56C H 0.1923 -0.2846 0.8711 0.071 Uiso 1 1 calc R . . C57 C 0.1695(4) -0.1115(3) 0.92182(18) 0.0362(11) Uani 1 1 d . . . C58 C 0.0626(4) -0.0573(4) 0.9278(2) 0.0539(15) Uani 1 1 d . . . H58A H 0.0410 -0.0428 0.9635 0.081 Uiso 1 1 calc R . . H58B H 0.0296 -0.0923 0.9194 0.081 Uiso 1 1 calc R . . H58C H 0.0495 -0.0026 0.9043 0.081 Uiso 1 1 calc R . . C59 C 0.2208(4) -0.0548(3) 0.9322(2) 0.0448(13) Uani 1 1 d . . . H59A H 0.1949 -0.0325 0.9660 0.067 Uiso 1 1 calc R . . H59B H 0.2125 -0.0049 0.9052 0.067 Uiso 1 1 calc R . . H59C H 0.2878 -0.0908 0.9320 0.067 Uiso 1 1 calc R . . C60 C 0.1897(5) -0.1938(4) 0.9618(2) 0.0603(17) Uani 1 1 d . . . H60A H 0.1699 -0.1752 0.9967 0.090 Uiso 1 1 calc R . . H60B H 0.2571 -0.2294 0.9578 0.090 Uiso 1 1 calc R . . H60C H 0.1548 -0.2292 0.9563 0.090 Uiso 1 1 calc R . . C61 C 0.4360(3) -0.1422(3) 0.67250(18) 0.0314(10) Uani 1 1 d . . . H61A H 0.4217 -0.1673 0.7078 0.047 Uiso 1 1 calc R . . H61B H 0.4582 -0.0946 0.6737 0.047 Uiso 1 1 calc R . . H61C H 0.4848 -0.1885 0.6532 0.047 Uiso 1 1 calc R . . C62 C 0.2934(4) -0.1932(3) 0.6374(2) 0.0471(14) Uani 1 1 d . . . H62A H 0.2700 -0.2126 0.6723 0.071 Uiso 1 1 calc R . . H62B H 0.3483 -0.2420 0.6236 0.071 Uiso 1 1 calc R . . H62C H 0.2441 -0.1754 0.6149 0.071 Uiso 1 1 calc R . . C63 C 0.3500(3) -0.0463(3) 0.57126(17) 0.0377(12) Uani 1 1 d . . . C64 C 0.3754(4) 0.0352(4) 0.57152(19) 0.0494(14) Uani 1 1 d . . . H64A H 0.3856 0.0611 0.5359 0.074 Uiso 1 1 calc R . . H64B H 0.4328 0.0171 0.5877 0.074 Uiso 1 1 calc R . . H64C H 0.3239 0.0791 0.5911 0.074 Uiso 1 1 calc R . . C65 C 0.4307(4) -0.1135(4) 0.5403(2) 0.0470(14) Uani 1 1 d . . . H65A H 0.4429 -0.0857 0.5055 0.071 Uiso 1 1 calc R . . H65B H 0.4139 -0.1641 0.5380 0.071 Uiso 1 1 calc R . . H65C H 0.4872 -0.1338 0.5576 0.071 Uiso 1 1 calc R . . C66 C 0.2608(4) -0.0166(4) 0.54433(18) 0.0499(15) Uani 1 1 d . . . H66A H 0.2734 0.0079 0.5087 0.075 Uiso 1 1 calc R . . H66B H 0.2093 0.0287 0.5630 0.075 Uiso 1 1 calc R . . H66C H 0.2433 -0.0675 0.5442 0.075 Uiso 1 1 calc R . . C67 C 0.5843(3) -0.0617(3) 0.87915(16) 0.0277(10) Uani 1 1 d . . . C68 C 0.4998(3) -0.0819(3) 0.88551(16) 0.0287(10) Uani 1 1 d . . . H68A H 0.4397 -0.0432 0.8717 0.034 Uiso 1 1 calc R . . C69 C 0.5177(3) -0.1672(3) 0.91365(16) 0.0311(10) Uani 1 1 d . . . H69A H 0.4718 -0.1976 0.9241 0.037 Uiso 1 1 calc R . . C70 C 0.6121(4) -0.2005(3) 0.92517(18) 0.0360(11) Uani 1 1 d . . . H70A H 0.6438 -0.2584 0.9453 0.043 Uiso 1 1 calc R . . C71 C 0.6534(3) -0.1377(3) 0.90304(17) 0.0321(11) Uani 1 1 d . . . H71A H 0.7195 -0.1444 0.9047 0.039 Uiso 1 1 calc R . . C72 C 0.6667(3) -0.1764(3) 0.76888(16) 0.0261(9) Uani 1 1 d . . . C73 C 0.5880(3) -0.2043(3) 0.77741(17) 0.0293(10) Uani 1 1 d . . . H73A H 0.5289 -0.1738 0.7611 0.035 Uiso 1 1 calc R . . C74 C 0.6075(4) -0.2819(3) 0.81395(19) 0.0361(11) Uani 1 1 d . . . H74A H 0.5660 -0.3165 0.8266 0.043 Uiso 1 1 calc R . . C75 C 0.6981(4) -0.3012(3) 0.8280(2) 0.0396(12) Uani 1 1 d . . . H75A H 0.7308 -0.3521 0.8527 0.047 Uiso 1 1 calc R . . C76 C 0.7345(3) -0.2366(3) 0.80164(18) 0.0331(11) Uani 1 1 d . . . H76A H 0.7966 -0.2343 0.8046 0.040 Uiso 1 1 calc R . . C77 C 0.6604(3) 0.1566(3) 0.81285(17) 0.0303(10) Uani 1 1 d . . . H77A H 0.5966 0.1970 0.8070 0.046 Uiso 1 1 calc R . . H77B H 0.6927 0.1277 0.7816 0.046 Uiso 1 1 calc R . . H77C H 0.6950 0.1901 0.8212 0.046 Uiso 1 1 calc R . . C78 C 0.7769(3) -0.0018(3) 0.8802(2) 0.0432(13) Uani 1 1 d . . . H78A H 0.7757 -0.0339 0.9148 0.065 Uiso 1 1 calc R . . H78B H 0.8145 0.0348 0.8778 0.065 Uiso 1 1 calc R . . H78C H 0.8048 -0.0442 0.8543 0.065 Uiso 1 1 calc R . . C79 C 0.5908(4) 0.1229(3) 0.92904(18) 0.0373(12) Uani 1 1 d . . . C80 C 0.4881(4) 0.1788(4) 0.9227(2) 0.0624(18) Uani 1 1 d . . . H80A H 0.4544 0.2006 0.9557 0.094 Uiso 1 1 calc R . . H80B H 0.4592 0.1425 0.9117 0.094 Uiso 1 1 calc R . . H80C H 0.4849 0.2291 0.8965 0.094 Uiso 1 1 calc R . . C81 C 0.6370(5) 0.1818(4) 0.9423(2) 0.0533(16) Uani 1 1 d . . . H81A H 0.6057 0.2051 0.9753 0.080 Uiso 1 1 calc R . . H81B H 0.6313 0.2310 0.9150 0.080 Uiso 1 1 calc R . . H81C H 0.7035 0.1470 0.9450 0.080 Uiso 1 1 calc R . . C82 C 0.5954(5) 0.0496(4) 0.9742(2) 0.0606(18) Uani 1 1 d . . . H82A H 0.5628 0.0766 1.0060 0.091 Uiso 1 1 calc R . . H82B H 0.6612 0.0141 0.9785 0.091 Uiso 1 1 calc R . . H82C H 0.5652 0.0115 0.9667 0.091 Uiso 1 1 calc R . . C83 C 0.7518(3) 0.0162(3) 0.66975(18) 0.0325(11) Uani 1 1 d . . . H83A H 0.7689 0.0352 0.6984 0.049 Uiso 1 1 calc R . . H83B H 0.6879 0.0551 0.6633 0.049 Uiso 1 1 calc R . . H83C H 0.7958 0.0192 0.6386 0.049 Uiso 1 1 calc R . . C84 C 0.8781(3) -0.1699(4) 0.7043(2) 0.0436(13) Uani 1 1 d . . . H84A H 0.8854 -0.1539 0.7370 0.065 Uiso 1 1 calc R . . H84B H 0.9253 -0.1595 0.6770 0.065 Uiso 1 1 calc R . . H84C H 0.8865 -0.2325 0.7083 0.065 Uiso 1 1 calc R . . C85 C 0.7381(3) -0.1421(3) 0.62836(18) 0.0374(12) Uani 1 1 d . . . C86 C 0.6495(3) -0.0754(3) 0.60648(17) 0.0324(10) Uani 1 1 d . . . H86A H 0.6350 -0.1008 0.5796 0.049 Uiso 1 1 calc R . . H86B H 0.6602 -0.0211 0.5915 0.049 Uiso 1 1 calc R . . H86C H 0.5968 -0.0616 0.6343 0.049 Uiso 1 1 calc R . . C87 C 0.8222(4) -0.1537(5) 0.5858(2) 0.069(2) Uani 1 1 d . . . H87A H 0.8084 -0.1689 0.5546 0.104 Uiso 1 1 calc R . . H87B H 0.8781 -0.2013 0.5978 0.104 Uiso 1 1 calc R . . H87C H 0.8338 -0.0984 0.5778 0.104 Uiso 1 1 calc R . . C88 C 0.7227(5) -0.2299(4) 0.6454(2) 0.0589(17) Uani 1 1 d . . . H88A H 0.7204 -0.2553 0.6149 0.088 Uiso 1 1 calc R . . H88B H 0.6634 -0.2190 0.6684 0.088 Uiso 1 1 calc R . . H88C H 0.7746 -0.2714 0.6638 0.088 Uiso 1 1 calc R . . C1S C 0.5282(6) -0.3966(7) 0.9732(5) 0.203(3) Uani 1 1 d G . . C2S C 0.5487(7) -0.3880(7) 1.0206(4) 0.203(3) Uani 1 1 d G . . C3S C 0.6377(9) -0.4360(8) 1.0349(3) 0.203(3) Uani 1 1 d G . . C4S C 0.7062(6) -0.4925(7) 1.0019(5) 0.203(3) Uani 1 1 d G . . C5S C 0.6857(7) -0.5011(7) 0.9545(4) 0.203(3) Uani 1 1 d G . . C6S C 0.5967(9) -0.4531(8) 0.9401(3) 0.203(3) Uani 1 1 d G . . C7S C 0.4386(9) -0.3770(10) 0.9553(5) 0.203(3) Uani 1 1 d . . . H91A H 0.4354 -0.3397 0.9222 0.304 Uiso 1 1 calc R . . H91B H 0.3874 -0.3456 0.9808 0.304 Uiso 1 1 calc R . . H91C H 0.4328 -0.4323 0.9508 0.304 Uiso 1 1 calc R . . C8S C 1.0851(5) -0.2782(7) 0.5564(3) 0.0850(17) Uani 1 1 d . . . C9S C 0.9766(6) 0.1789(7) 0.5209(3) 0.0850(17) Uani 1 1 d . . . C10S C 1.0580(8) -0.3282(9) 0.5385(5) 0.063(4) Uani 0.543(8) 1 d P . 1 C11S C 0.9932(10) 0.3197(11) 0.5063(6) 0.0850(17) Uani 0.543(8) 1 d P . 1 C12S C 1.0016(10) 0.2374(12) 0.5316(6) 0.0850(17) Uani 0.543(8) 1 d P . 1 C13S C 0.9173(12) 0.1898(13) 0.4695(8) 0.0850(17) Uani 0.543(8) 1 d P . 1 C14S C 0.1274(9) -0.2929(9) 0.6061(6) 0.080(4) Uani 0.543(8) 1 d P . 1 H94A H 0.1791 -0.2713 0.5998 0.121 Uiso 0.543(8) 1 calc PR . 1 H94B H 0.1512 -0.3562 0.6181 0.121 Uiso 0.543(8) 1 calc PR . 1 H94C H 0.0791 -0.2606 0.6326 0.121 Uiso 0.543(8) 1 calc PR . 1 C15S C 0.9029(12) 0.2183(16) 0.4310(8) 0.0850(17) Uani 0.457(8) 1 d P . 2 C16S C 0.9714(13) 0.2762(14) 0.4972(8) 0.0850(17) Uani 0.457(8) 1 d P . 2 C17S C 0.9506(16) 0.139(2) 0.4972(8) 0.080(7) Uani 0.457(8) 1 d P . 2 C18S C 0.954(3) 0.082(3) 0.5103(15) 0.23(3) Uani 0.457(8) 1 d P . 2 H98A H 0.8905 0.0819 0.5214 0.352 Uiso 0.457(8) 1 calc PR . 2 H98B H 0.9899 0.0616 0.5398 0.352 Uiso 0.457(8) 1 calc PR . 2 H98C H 0.9853 0.0418 0.4833 0.352 Uiso 0.457(8) 1 calc PR . 2 C19S C 0.9139(12) 0.1442(18) 0.4534(8) 0.096(7) Uani 0.457(8) 1 d P . 2 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 Sc1 0.0196(4) 0.0184(4) 0.0179(4) 0.0019(3) -0.0034(3) -0.0101(3) Sc2 0.0198(4) 0.0148(4) 0.0224(4) -0.0023(3) -0.0013(3) -0.0064(3) Sc3 0.0224(4) 0.0190(4) 0.0195(4) -0.0025(3) -0.0029(3) -0.0112(3) Sc4 0.0203(4) 0.0175(4) 0.0182(4) -0.0015(3) -0.0047(3) -0.0044(3) P1 0.0189(5) 0.0142(5) 0.0221(5) -0.0002(4) -0.0015(4) -0.0073(4) P2 0.0211(5) 0.0165(5) 0.0191(5) -0.0020(4) -0.0029(4) -0.0089(4) P3 0.0220(5) 0.0161(5) 0.0172(5) -0.0017(4) -0.0010(4) -0.0089(4) P4 0.0205(5) 0.0143(5) 0.0188(5) -0.0012(4) -0.0030(4) -0.0078(4) P5 0.0199(5) 0.0172(5) 0.0184(5) -0.0020(4) -0.0022(4) -0.0069(4) P6 0.0189(5) 0.0170(5) 0.0196(5) 0.0004(4) -0.0034(4) -0.0080(4) P7 0.0184(5) 0.0157(5) 0.0226(5) -0.0022(4) -0.0014(4) -0.0083(4) P8 0.0178(5) 0.0156(5) 0.0195(5) 0.0001(4) -0.0034(4) -0.0063(4) Fe1 0.0209(3) 0.0257(3) 0.0206(3) -0.0003(2) -0.0022(2) -0.0125(3) Fe2 0.0228(3) 0.0142(3) 0.0301(3) -0.0037(2) -0.0022(3) -0.0058(2) Fe3 0.0237(3) 0.0302(4) 0.0293(3) -0.0062(3) -0.0037(3) -0.0144(3) Fe4 0.0302(3) 0.0183(3) 0.0249(3) 0.0007(2) -0.0083(3) -0.0068(3) Si1 0.0369(7) 0.0301(7) 0.0405(8) -0.0113(6) 0.0050(6) -0.0221(6) Si2 0.0256(6) 0.0243(6) 0.0228(6) 0.0057(5) -0.0065(5) -0.0106(5) Si3 0.0292(6) 0.0225(6) 0.0219(6) -0.0029(5) -0.0001(5) -0.0129(5) Si4 0.0219(6) 0.0271(7) 0.0410(8) -0.0056(6) -0.0066(5) -0.0079(5) Si5 0.0421(8) 0.0239(6) 0.0278(7) 0.0005(5) -0.0041(6) -0.0210(6) Si6 0.0282(7) 0.0293(7) 0.0274(7) -0.0103(5) -0.0070(5) -0.0073(5) Si7 0.0311(7) 0.0317(7) 0.0206(6) 0.0017(5) -0.0071(5) -0.0182(6) Si8 0.0210(6) 0.0309(7) 0.0249(6) -0.0049(5) -0.0045(5) -0.0023(5) N1 0.0237(19) 0.0264(19) 0.028(2) -0.0032(15) 0.0005(15) -0.0149(16) N2 0.0216(18) 0.0229(18) 0.0177(17) 0.0034(14) -0.0035(14) -0.0122(15) N3 0.0299(19) 0.0176(17) 0.0234(18) -0.0043(14) -0.0003(15) -0.0126(15) N4 0.0236(19) 0.0202(18) 0.032(2) -0.0038(15) -0.0055(15) -0.0070(15) N5 0.034(2) 0.028(2) 0.0226(19) -0.0026(15) -0.0026(15) -0.0195(17) N6 0.0257(19) 0.029(2) 0.0209(18) -0.0082(15) -0.0040(14) -0.0098(16) N7 0.035(2) 0.0251(19) 0.0196(18) 0.0030(15) -0.0096(15) -0.0139(17) N8 0.0239(19) 0.0204(18) 0.0232(19) -0.0030(15) -0.0039(15) -0.0018(15) C1 0.030(2) 0.028(2) 0.024(2) -0.0042(18) -0.0022(18) -0.019(2) C2 0.025(2) 0.034(3) 0.025(2) -0.0003(19) -0.0060(18) -0.017(2) C3 0.022(2) 0.037(3) 0.037(3) -0.005(2) -0.0099(19) -0.009(2) C4 0.029(2) 0.041(3) 0.034(3) -0.005(2) 0.002(2) -0.024(2) C5 0.029(2) 0.029(2) 0.029(2) 0.0011(19) -0.0034(19) -0.019(2) C6 0.027(2) 0.025(2) 0.020(2) 0.0018(17) -0.0069(17) -0.0135(19) C7 0.024(2) 0.025(2) 0.020(2) -0.0011(17) -0.0040(17) -0.0137(18) C8 0.028(2) 0.030(2) 0.025(2) -0.0088(19) -0.0035(18) -0.011(2) C9 0.031(2) 0.039(3) 0.018(2) -0.0028(19) 0.0018(18) -0.018(2) C10 0.029(2) 0.032(2) 0.019(2) 0.0050(18) -0.0040(17) -0.015(2) C11 0.039(3) 0.030(3) 0.066(4) -0.018(3) 0.003(3) -0.012(2) C12 0.053(3) 0.031(3) 0.067(4) -0.014(3) 0.009(3) -0.024(3) C13 0.063(4) 0.055(3) 0.038(3) -0.016(3) 0.002(3) -0.042(3) C14 0.051(3) 0.052(3) 0.043(3) -0.015(3) 0.003(3) -0.024(3) C15 0.187(9) 0.068(5) 0.063(5) -0.014(4) -0.020(5) -0.083(6) C16 0.053(4) 0.109(6) 0.053(4) -0.009(4) -0.015(3) -0.050(4) C17 0.047(3) 0.031(3) 0.036(3) 0.012(2) -0.009(2) -0.018(2) C18 0.029(2) 0.029(2) 0.031(3) 0.004(2) -0.005(2) -0.007(2) C19 0.039(3) 0.038(3) 0.029(3) 0.001(2) -0.014(2) -0.016(2) C20 0.066(4) 0.108(6) 0.048(4) -0.040(4) -0.006(3) -0.034(4) C21 0.060(4) 0.070(4) 0.058(4) 0.004(3) -0.038(3) -0.018(3) C22 0.136(7) 0.068(4) 0.072(4) 0.017(4) -0.062(5) -0.072(5) C23 0.029(2) 0.020(2) 0.024(2) -0.0007(17) -0.0023(18) -0.0117(18) C24 0.027(2) 0.018(2) 0.031(2) -0.0047(18) -0.0061(18) -0.0073(18) C25 0.029(2) 0.020(2) 0.037(3) -0.0012(19) -0.011(2) -0.0114(19) C26 0.039(3) 0.024(2) 0.036(3) -0.011(2) -0.001(2) -0.016(2) C27 0.035(3) 0.025(2) 0.023(2) -0.0082(18) 0.0058(18) -0.014(2) C28 0.025(2) 0.018(2) 0.035(3) 0.0004(18) -0.0143(19) -0.0012(18) C29 0.027(2) 0.020(2) 0.031(2) 0.0036(18) -0.0079(19) -0.0058(19) C30 0.047(3) 0.019(2) 0.040(3) 0.006(2) -0.015(2) -0.014(2) C31 0.038(3) 0.017(2) 0.046(3) -0.003(2) -0.016(2) -0.005(2) C32 0.024(2) 0.022(2) 0.048(3) -0.006(2) -0.008(2) -0.0019(19) C33 0.042(3) 0.032(3) 0.029(3) -0.004(2) -0.001(2) -0.020(2) C34 0.030(3) 0.036(3) 0.046(3) -0.001(2) 0.004(2) -0.014(2) C35 0.041(3) 0.028(2) 0.022(2) -0.0016(18) -0.0040(19) -0.013(2) C36 0.075(4) 0.039(3) 0.037(3) -0.004(2) -0.020(3) -0.026(3) C37 0.039(3) 0.050(3) 0.030(3) 0.001(2) -0.014(2) -0.009(2) C38 0.052(3) 0.054(3) 0.029(3) 0.006(2) -0.005(2) -0.018(3) C39 0.040(3) 0.040(3) 0.054(3) 0.001(2) -0.017(2) -0.025(2) C40 0.030(3) 0.052(4) 0.100(5) -0.033(3) -0.007(3) -0.016(3) C41 0.035(3) 0.050(3) 0.042(3) 0.011(3) -0.017(2) -0.017(3) C42 0.059(4) 0.124(6) 0.062(4) 0.022(4) -0.039(3) -0.048(4) C43 0.046(3) 0.055(4) 0.061(4) 0.028(3) -0.020(3) -0.015(3) C44 0.060(4) 0.075(4) 0.037(3) -0.014(3) -0.001(3) -0.034(3) C45 0.032(2) 0.035(3) 0.020(2) -0.0045(18) 0.0038(18) -0.023(2) C46 0.036(3) 0.033(3) 0.038(3) -0.001(2) -0.007(2) -0.023(2) C47 0.032(3) 0.049(3) 0.040(3) -0.008(2) -0.001(2) -0.027(2) C48 0.022(2) 0.042(3) 0.043(3) -0.013(2) 0.006(2) -0.016(2) C49 0.031(2) 0.037(3) 0.027(2) -0.004(2) 0.0013(19) -0.020(2) C50 0.030(2) 0.033(2) 0.020(2) -0.0059(18) -0.0036(18) -0.014(2) C51 0.035(3) 0.037(3) 0.030(2) -0.011(2) -0.007(2) -0.019(2) C52 0.031(3) 0.049(3) 0.034(3) -0.005(2) -0.012(2) -0.018(2) C53 0.024(2) 0.035(3) 0.033(3) -0.003(2) -0.0102(19) -0.006(2) C54 0.027(2) 0.031(2) 0.025(2) 0.0000(19) -0.0047(18) -0.014(2) C55 0.050(3) 0.025(2) 0.041(3) 0.005(2) -0.006(2) -0.015(2) C56 0.072(4) 0.028(3) 0.052(3) 0.006(2) -0.019(3) -0.029(3) C57 0.053(3) 0.036(3) 0.026(2) 0.004(2) -0.005(2) -0.027(3) C58 0.063(4) 0.070(4) 0.030(3) -0.008(3) 0.012(3) -0.032(3) C59 0.069(4) 0.041(3) 0.033(3) -0.004(2) -0.014(3) -0.027(3) C60 0.095(5) 0.058(4) 0.031(3) 0.011(3) -0.007(3) -0.039(4) C61 0.033(3) 0.030(2) 0.032(3) -0.007(2) -0.007(2) -0.010(2) C62 0.044(3) 0.038(3) 0.063(4) -0.021(3) -0.019(3) -0.008(2) C63 0.035(3) 0.052(3) 0.023(2) -0.016(2) -0.004(2) -0.007(2) C64 0.071(4) 0.052(3) 0.025(3) 0.000(2) -0.003(3) -0.026(3) C65 0.037(3) 0.071(4) 0.036(3) -0.030(3) 0.003(2) -0.017(3) C66 0.049(3) 0.076(4) 0.018(2) -0.007(3) -0.009(2) -0.012(3) C67 0.037(3) 0.026(2) 0.021(2) -0.0019(18) -0.0081(19) -0.011(2) C68 0.040(3) 0.028(2) 0.018(2) -0.0003(18) -0.0057(19) -0.013(2) C69 0.046(3) 0.028(2) 0.022(2) 0.0028(19) -0.004(2) -0.020(2) C70 0.052(3) 0.029(3) 0.028(2) 0.008(2) -0.016(2) -0.014(2) C71 0.041(3) 0.031(3) 0.029(2) 0.005(2) -0.018(2) -0.016(2) C72 0.030(2) 0.019(2) 0.025(2) -0.0062(17) -0.0034(18) -0.0024(18) C73 0.034(3) 0.023(2) 0.033(3) -0.0105(19) -0.008(2) -0.008(2) C74 0.051(3) 0.019(2) 0.040(3) -0.006(2) -0.006(2) -0.012(2) C75 0.042(3) 0.020(2) 0.045(3) -0.001(2) -0.007(2) 0.001(2) C76 0.030(2) 0.022(2) 0.037(3) -0.001(2) -0.008(2) 0.003(2) C77 0.034(3) 0.031(2) 0.030(2) 0.0068(19) -0.010(2) -0.017(2) C78 0.040(3) 0.046(3) 0.047(3) 0.012(3) -0.017(2) -0.021(3) C79 0.054(3) 0.045(3) 0.024(2) -0.002(2) -0.006(2) -0.031(3) C80 0.057(4) 0.090(5) 0.043(3) -0.042(3) 0.009(3) -0.022(3) C81 0.094(5) 0.048(3) 0.040(3) -0.003(3) -0.018(3) -0.047(3) C82 0.108(5) 0.064(4) 0.029(3) -0.014(3) 0.010(3) -0.056(4) C83 0.024(2) 0.039(3) 0.031(3) 0.001(2) -0.0024(19) -0.011(2) C84 0.022(2) 0.056(3) 0.039(3) -0.002(3) -0.005(2) 0.000(2) C85 0.035(3) 0.041(3) 0.026(2) -0.014(2) -0.005(2) 0.001(2) C86 0.035(3) 0.038(3) 0.027(2) -0.006(2) -0.007(2) -0.014(2) C87 0.040(3) 0.110(6) 0.040(3) -0.040(4) 0.005(3) 0.000(3) C88 0.080(5) 0.040(3) 0.056(4) -0.021(3) -0.026(3) -0.007(3) C1S 0.182(6) 0.239(7) 0.175(6) 0.002(5) -0.076(5) -0.052(5) C2S 0.182(6) 0.239(7) 0.175(6) 0.002(5) -0.076(5) -0.052(5) C3S 0.182(6) 0.239(7) 0.175(6) 0.002(5) -0.076(5) -0.052(5) C4S 0.182(6) 0.239(7) 0.175(6) 0.002(5) -0.076(5) -0.052(5) C5S 0.182(6) 0.239(7) 0.175(6) 0.002(5) -0.076(5) -0.052(5) C6S 0.182(6) 0.239(7) 0.175(6) 0.002(5) -0.076(5) -0.052(5) C7S 0.182(6) 0.239(7) 0.175(6) 0.002(5) -0.076(5) -0.052(5) C8S 0.056(3) 0.094(4) 0.069(3) -0.002(3) 0.012(2) 0.000(3) C9S 0.056(3) 0.094(4) 0.069(3) -0.002(3) 0.012(2) 0.000(3) C10S 0.039(6) 0.084(9) 0.063(8) -0.037(7) -0.007(5) -0.009(6) C11S 0.056(3) 0.094(4) 0.069(3) -0.002(3) 0.012(2) 0.000(3) C12S 0.056(3) 0.094(4) 0.069(3) -0.002(3) 0.012(2) 0.000(3) C13S 0.056(3) 0.094(4) 0.069(3) -0.002(3) 0.012(2) 0.000(3) C14S 0.077(10) 0.069(9) 0.102(12) -0.006(8) -0.028(8) -0.028(7) C15S 0.056(3) 0.094(4) 0.069(3) -0.002(3) 0.012(2) 0.000(3) C16S 0.056(3) 0.094(4) 0.069(3) -0.002(3) 0.012(2) 0.000(3) C17S 0.056(11) 0.13(2) 0.050(11) -0.010(13) 0.001(9) -0.036(13) C18S 0.14(3) 0.37(8) 0.15(3) 0.05(4) 0.02(2) -0.09(4) C19S 0.048(10) 0.15(2) 0.083(14) -0.056(14) -0.008(9) -0.007(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sc1 N1 2.039(3) . ? Sc1 N2 2.064(3) . ? Sc1 C6 2.516(4) . ? Sc1 C1 2.521(4) . ? Sc1 P8 2.7623(13) . ? Sc1 P1 2.7793(13) . ? Sc1 Fe1 2.7926(10) . ? Sc1 C7 2.852(4) . ? Sc2 N4 2.037(3) . ? Sc2 N3 2.065(3) . ? Sc2 C28 2.535(4) . ? Sc2 C23 2.539(4) . ? Sc2 P1 2.7600(13) . ? Sc2 P7 2.7766(13) . ? Sc2 Fe2 2.8236(11) . ? Sc2 C24 2.865(4) . ? Sc3 N5 2.033(3) . ? Sc3 N6 2.055(3) . ? Sc3 C50 2.527(4) . ? Sc3 C45 2.529(4) . ? Sc3 P7 2.7647(14) . ? Sc3 P4 2.7659(13) . ? Sc3 Fe3 2.8142(11) . ? Sc3 C54 2.876(4) . ? Sc4 N8 2.043(3) . ? Sc4 N7 2.059(3) . ? Sc4 C67 2.516(4) . ? Sc4 C72 2.528(4) . ? Sc4 P4 2.7599(14) . ? Sc4 P8 2.7710(13) . ? Sc4 Fe4 2.7905(10) . ? Sc4 C68 2.840(4) . ? P1 P2 2.2039(15) . ? P1 P6 2.2045(14) . ? P2 P8 2.2051(15) . ? P2 P3 2.3079(14) . ? P3 P7 2.2062(15) . ? P3 P4 2.2073(15) . ? P4 P5 2.2018(15) . ? P5 P8 2.2010(14) . ? P5 P6 2.3087(15) . ? P6 P7 2.2042(15) . ? Fe1 C8 2.034(4) . ? Fe1 C4 2.045(4) . ? Fe1 C9 2.046(4) . ? Fe1 C10 2.050(4) . ? Fe1 C5 2.051(4) . ? Fe1 C3 2.052(4) . ? Fe1 C2 2.072(4) . ? Fe1 C7 2.086(4) . ? Fe1 C1 2.112(4) . ? Fe1 C6 2.128(4) . ? Fe2 C31 2.035(4) . ? Fe2 C26 2.039(5) . ? Fe2 C32 2.045(4) . ? Fe2 C27 2.049(4) . ? Fe2 C25 2.051(4) . ? Fe2 C30 2.053(5) . ? Fe2 C29 2.081(4) . ? Fe2 C24 2.086(4) . ? Fe2 C28 2.102(4) . ? Fe2 C23 2.112(4) . ? Fe3 C46 2.034(5) . ? Fe3 C52 2.035(5) . ? Fe3 C47 2.038(5) . ? Fe3 C51 2.039(4) . ? Fe3 C53 2.041(5) . ? Fe3 C48 2.056(5) . ? Fe3 C49 2.077(4) . ? Fe3 C54 2.081(4) . ? Fe3 C45 2.102(4) . ? Fe3 C50 2.109(4) . ? Fe4 C75 2.022(5) . ? Fe4 C70 2.033(5) . ? Fe4 C71 2.038(4) . ? Fe4 C74 2.045(5) . ? Fe4 C69 2.046(5) . ? Fe4 C76 2.047(5) . ? Fe4 C73 2.073(4) . ? Fe4 C68 2.087(5) . ? Fe4 C72 2.102(4) . ? Fe4 C67 2.116(4) . ? Si1 N1 1.723(4) . ? Si1 C12 1.871(5) . ? Si1 C11 1.872(5) . ? Si1 C13 1.895(5) . ? Si2 N2 1.733(3) . ? Si2 C18 1.869(5) . ? Si2 C17 1.879(5) . ? Si2 C19 1.897(5) . ? Si3 N3 1.731(3) . ? Si3 C33 1.865(4) . ? Si3 C34 1.878(5) . ? Si3 C35 1.902(5) . ? Si4 N4 1.726(4) . ? Si4 C39 1.869(5) . ? Si4 C40 1.876(5) . ? Si4 C41 1.902(5) . ? Si5 N5 1.731(4) . ? Si5 C55 1.865(5) . ? Si5 C56 1.883(5) . ? Si5 C57 1.898(5) . ? Si6 N6 1.736(4) . ? Si6 C61 1.868(5) . ? Si6 C62 1.879(5) . ? Si6 C63 1.896(5) . ? Si7 N7 1.729(4) . ? Si7 C78 1.874(5) . ? Si7 C77 1.876(4) . ? Si7 C79 1.883(5) . ? Si8 N8 1.723(4) . ? Si8 C83 1.869(5) . ? Si8 C84 1.882(5) . ? Si8 C85 1.905(5) . ? N1 C1 1.406(5) . ? N2 C6 1.391(5) . ? N3 C23 1.417(5) . ? N4 C28 1.416(5) . ? N5 C45 1.411(6) . ? N6 C50 1.408(5) . ? N7 C67 1.401(5) . ? N8 C72 1.422(5) . ? C1 C2 1.448(6) . ? C1 C5 1.449(6) . ? C2 C3 1.432(6) . ? C2 H2A 1.0000 . ? C3 C4 1.416(6) . ? C3 H3A 1.0000 . ? C4 C5 1.420(6) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C7 1.439(6) . ? C6 C10 1.446(6) . ? C7 C8 1.430(6) . ? C7 H7A 1.0000 . ? C8 C9 1.421(6) . ? C8 H8A 1.0000 . ? C9 C10 1.420(6) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.523(7) . ? C13 C15 1.532(7) . ? C13 C16 1.554(8) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.523(7) . ? C19 C22 1.526(7) . ? C19 C21 1.532(7) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C27 1.433(6) . ? C23 C24 1.449(6) . ? C24 C25 1.434(6) . ? C24 H24A 1.0000 . ? C25 C26 1.411(6) . ? C25 H25A 1.0000 . ? C26 C27 1.422(6) . ? C26 H26A 1.0000 . ? C27 H27A 1.0000 . ? C28 C32 1.438(6) . ? C28 C29 1.453(6) . ? C29 C30 1.418(6) . ? C29 H29A 1.0000 . ? C30 C31 1.421(7) . ? C30 H30A 1.0000 . ? C31 C32 1.414(6) . ? C31 H31A 1.0000 . ? C32 H32A 1.0000 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C38 1.530(6) . ? C35 C37 1.534(6) . ? C35 C36 1.548(6) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C44 1.527(8) . ? C41 C43 1.538(7) . ? C41 C42 1.544(7) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C49 1.432(6) . ? C45 C46 1.436(6) . ? C46 C47 1.412(7) . ? C46 H46A 1.0000 . ? C47 C48 1.420(7) . ? C47 H47A 1.0000 . ? C48 C49 1.425(6) . ? C48 H48A 1.0000 . ? C49 H49A 1.0000 . ? C50 C54 1.428(6) . ? C50 C51 1.441(6) . ? C51 C52 1.415(6) . ? C51 H51A 1.0000 . ? C52 C53 1.411(6) . ? C52 H52A 1.0000 . ? C53 C54 1.426(6) . ? C53 H53A 1.0000 . ? C54 H54A 1.0000 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C59 1.525(6) . ? C57 C60 1.541(7) . ? C57 C58 1.547(7) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C65 1.525(6) . ? C63 C64 1.544(7) . ? C63 C66 1.546(7) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C71 1.438(6) . ? C67 C68 1.454(6) . ? C68 C69 1.427(6) . ? C68 H68A 1.0000 . ? C69 C70 1.428(7) . ? C69 H69A 1.0000 . ? C70 C71 1.419(6) . ? C70 H70A 1.0000 . ? C71 H71A 1.0000 . ? C72 C73 1.438(6) . ? C72 C76 1.443(6) . ? C73 C74 1.436(6) . ? C73 H73A 1.0000 . ? C74 C75 1.425(7) . ? C74 H74A 1.0000 . ? C75 C76 1.424(7) . ? C75 H75A 1.0000 . ? C76 H76A 1.0000 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C81 1.526(6) . ? C79 C80 1.530(8) . ? C79 C82 1.542(7) . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.532(6) . ? C85 C87 1.539(7) . ? C85 C88 1.541(8) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S C7S 1.454(14) . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C4S C5S 1.3900 . ? C5S C6S 1.3900 . ? C7S H91A 0.9800 . ? C7S H91B 0.9800 . ? C7S H91C 0.9800 . ? C8S C15S 1.18(2) 2_756 ? C8S C10S 1.246(14) . ? C8S C13S 1.49(2) 2_756 ? C8S C14S 1.518(15) 1_655 ? C8S C16S 1.79(2) 2_756 ? C9S C17S 1.20(3) . ? C9S C12S 1.258(18) . ? C9S C16S 1.60(2) . ? C9S C13S 1.73(3) . ? C9S C18S 1.84(5) . ? C10S C11S 1.50(2) 2_756 ? C11S C12S 1.38(2) . ? C11S C10S 1.50(2) 2_756 ? C13S C8S 1.49(2) 2_756 ? C14S C8S 1.518(15) 1_455 ? C14S H94A 0.9800 . ? C14S H94B 0.9800 . ? C14S H94C 0.9800 . ? C15S C8S 1.18(2) 2_756 ? C15S C19S 1.23(3) . ? C16S C8S 1.79(2) 2_756 ? C17S C18S 0.93(5) . ? C17S C19S 1.36(3) . ? C18S C19S 1.74(4) . ? C18S H98A 0.9800 . ? C18S H98B 0.9800 . ? C18S H98C 0.9800 . ? 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_3 _geom_angle_publ_flag N1 Sc1 N2 118.41(14) . . ? N1 Sc1 C6 112.30(14) . . ? N2 Sc1 C6 33.55(12) . . ? N1 Sc1 C1 33.86(13) . . ? N2 Sc1 C1 110.74(13) . . ? C6 Sc1 C1 88.49(13) . . ? N1 Sc1 P8 118.30(11) . . ? N2 Sc1 P8 122.88(10) . . ? C6 Sc1 P8 114.09(10) . . ? C1 Sc1 P8 111.94(10) . . ? N1 Sc1 P1 105.67(10) . . ? N2 Sc1 P1 100.59(10) . . ? C6 Sc1 P1 130.95(10) . . ? C1 Sc1 P1 137.54(10) . . ? P8 Sc1 P1 70.11(3) . . ? N1 Sc1 Fe1 78.88(10) . . ? N2 Sc1 Fe1 78.46(9) . . ? C6 Sc1 Fe1 46.91(9) . . ? C1 Sc1 Fe1 46.50(10) . . ? P8 Sc1 Fe1 106.27(4) . . ? P1 Sc1 Fe1 175.10(4) . . ? N1 Sc1 C7 122.24(13) . . ? N2 Sc1 C7 58.64(12) . . ? C6 Sc1 C7 30.28(12) . . ? C1 Sc1 C7 89.44(13) . . ? P8 Sc1 C7 85.73(9) . . ? P1 Sc1 C7 132.09(9) . . ? Fe1 Sc1 C7 43.37(8) . . ? N4 Sc2 N3 118.55(14) . . ? N4 Sc2 C28 33.92(13) . . ? N3 Sc2 C28 109.61(14) . . ? N4 Sc2 C23 111.68(14) . . ? N3 Sc2 C23 33.90(12) . . ? C28 Sc2 C23 86.94(14) . . ? N4 Sc2 P1 116.93(11) . . ? N3 Sc2 P1 123.76(10) . . ? C28 Sc2 P1 110.79(11) . . ? C23 Sc2 P1 113.83(10) . . ? N4 Sc2 P7 107.27(10) . . ? N3 Sc2 P7 100.99(10) . . ? C28 Sc2 P7 139.29(10) . . ? C23 Sc2 P7 131.31(10) . . ? P1 Sc2 P7 70.29(3) . . ? N4 Sc2 Fe2 78.48(10) . . ? N3 Sc2 Fe2 77.94(9) . . ? C28 Sc2 Fe2 45.80(10) . . ? C23 Sc2 Fe2 46.02(9) . . ? P1 Sc2 Fe2 105.02(3) . . ? P7 Sc2 Fe2 173.70(4) . . ? N4 Sc2 C24 121.50(13) . . ? N3 Sc2 C24 58.86(13) . . ? C28 Sc2 C24 88.36(13) . . ? C23 Sc2 C24 30.34(12) . . ? P1 Sc2 C24 85.01(9) . . ? P7 Sc2 C24 131.18(9) . . ? Fe2 Sc2 C24 43.01(8) . . ? N5 Sc3 N6 118.78(14) . . ? N5 Sc3 C50 111.59(14) . . ? N6 Sc3 C50 33.85(13) . . ? N5 Sc3 C45 33.85(14) . . ? N6 Sc3 C45 110.47(14) . . ? C50 Sc3 C45 87.42(14) . . ? N5 Sc3 P7 116.08(10) . . ? N6 Sc3 P7 124.37(11) . . ? C50 Sc3 P7 114.51(11) . . ? C45 Sc3 P7 109.42(10) . . ? N5 Sc3 P4 107.47(11) . . ? N6 Sc3 P4 100.75(10) . . ? C50 Sc3 P4 131.14(10) . . ? C45 Sc3 P4 139.13(11) . . ? P7 Sc3 P4 70.43(3) . . ? N5 Sc3 Fe3 78.33(10) . . ? N6 Sc3 Fe3 78.08(10) . . ? C50 Sc3 Fe3 46.12(10) . . ? C45 Sc3 Fe3 45.94(10) . . ? P7 Sc3 Fe3 104.99(3) . . ? P4 Sc3 Fe3 173.69(4) . . ? N5 Sc3 C54 121.21(13) . . ? N6 Sc3 C54 58.23(13) . . ? C50 Sc3 C54 29.76(13) . . ? C45 Sc3 C54 88.39(13) . . ? P7 Sc3 C54 86.15(9) . . ? P4 Sc3 C54 131.30(9) . . ? Fe3 Sc3 C54 42.90(9) . . ? N8 Sc4 N7 119.43(14) . . ? N8 Sc4 C67 113.19(14) . . ? N7 Sc4 C67 33.82(13) . . ? N8 Sc4 C72 34.21(13) . . ? N7 Sc4 C72 110.60(14) . . ? C67 Sc4 C72 88.22(14) . . ? N8 Sc4 P4 117.25(10) . . ? N7 Sc4 P4 122.75(11) . . ? C67 Sc4 P4 113.00(11) . . ? C72 Sc4 P4 111.17(11) . . ? N8 Sc4 P8 106.49(10) . . ? N7 Sc4 P8 100.24(10) . . ? C67 Sc4 P8 130.41(10) . . ? C72 Sc4 P8 138.86(11) . . ? P4 Sc4 P8 70.42(3) . . ? N8 Sc4 Fe4 79.20(10) . . ? N7 Sc4 Fe4 78.36(10) . . ? C67 Sc4 Fe4 46.66(10) . . ? C72 Sc4 Fe4 46.25(10) . . ? P4 Sc4 Fe4 105.23(3) . . ? P8 Sc4 Fe4 173.91(4) . . ? N8 Sc4 C68 122.69(14) . . ? N7 Sc4 C68 59.36(13) . . ? C67 Sc4 C68 30.75(13) . . ? C72 Sc4 C68 89.18(14) . . ? P4 Sc4 C68 84.04(10) . . ? P8 Sc4 C68 130.74(10) . . ? Fe4 Sc4 C68 43.50(9) . . ? P2 P1 P6 98.49(6) . . ? P2 P1 Sc2 97.76(5) . . ? P6 P1 Sc2 89.71(5) . . ? P2 P1 Sc1 90.22(5) . . ? P6 P1 Sc1 96.36(5) . . ? Sc2 P1 Sc1 169.18(5) . . ? P1 P2 P8 92.42(6) . . ? P1 P2 P3 101.75(6) . . ? P8 P2 P3 101.63(5) . . ? P7 P3 P4 92.54(5) . . ? P7 P3 P2 101.25(6) . . ? P4 P3 P2 101.41(6) . . ? P5 P4 P3 98.69(6) . . ? P5 P4 Sc4 88.91(5) . . ? P3 P4 Sc4 98.74(5) . . ? P5 P4 Sc3 97.57(5) . . ? P3 P4 Sc3 89.53(5) . . ? Sc4 P4 Sc3 168.64(5) . . ? P8 P5 P4 92.82(5) . . ? P8 P5 P6 101.48(6) . . ? P4 P5 P6 101.42(6) . . ? P7 P6 P1 92.59(5) . . ? P7 P6 P5 101.64(5) . . ? P1 P6 P5 101.41(6) . . ? P6 P7 P3 98.64(6) . . ? P6 P7 Sc3 97.27(5) . . ? P3 P7 Sc3 89.59(5) . . ? P6 P7 Sc2 89.29(5) . . ? P3 P7 Sc2 97.84(5) . . ? Sc3 P7 Sc2 169.27(5) . . ? P5 P8 P2 98.56(6) . . ? P5 P8 Sc1 96.53(5) . . ? P2 P8 Sc1 90.64(5) . . ? P5 P8 Sc4 88.64(5) . . ? P2 P8 Sc4 98.67(5) . . ? Sc1 P8 Sc4 168.59(5) . . ? C8 Fe1 C4 119.74(18) . . ? C8 Fe1 C9 40.77(17) . . ? C4 Fe1 C9 100.12(18) . . ? C8 Fe1 C10 68.51(18) . . ? C4 Fe1 C10 114.58(18) . . ? C9 Fe1 C10 40.57(17) . . ? C8 Fe1 C5 154.56(17) . . ? C4 Fe1 C5 40.57(17) . . ? C9 Fe1 C5 117.20(18) . . ? C10 Fe1 C5 102.57(18) . . ? C8 Fe1 C3 107.28(18) . . ? C4 Fe1 C3 40.45(18) . . ? C9 Fe1 C3 117.04(18) . . ? C10 Fe1 C3 150.61(18) . . ? C5 Fe1 C3 68.26(18) . . ? C8 Fe1 C2 125.84(18) . . ? C4 Fe1 C2 68.03(18) . . ? C9 Fe1 C2 155.94(18) . . ? C10 Fe1 C2 163.20(18) . . ? C5 Fe1 C2 68.07(17) . . ? C3 Fe1 C2 40.63(17) . . ? C8 Fe1 C7 40.60(16) . . ? C4 Fe1 C7 159.68(18) . . ? C9 Fe1 C7 67.69(17) . . ? C10 Fe1 C7 67.39(16) . . ? C5 Fe1 C7 159.34(17) . . ? C3 Fe1 C7 129.28(18) . . ? C2 Fe1 C7 116.45(16) . . ? C8 Fe1 C1 163.13(17) . . ? C4 Fe1 C1 68.35(17) . . ? C9 Fe1 C1 156.03(17) . . ? C10 Fe1 C1 123.53(18) . . ? C5 Fe1 C1 40.69(16) . . ? C3 Fe1 C1 68.45(18) . . ? C2 Fe1 C1 40.48(17) . . ? C7 Fe1 C1 128.88(16) . . ? C8 Fe1 C6 68.45(17) . . ? C4 Fe1 C6 152.25(18) . . ? C9 Fe1 C6 68.16(17) . . ? C10 Fe1 C6 40.45(15) . . ? C5 Fe1 C6 120.94(17) . . ? C3 Fe1 C6 167.26(17) . . ? C2 Fe1 C6 131.45(16) . . ? C7 Fe1 C6 39.92(15) . . ? C1 Fe1 C6 111.94(16) . . ? C8 Fe1 Sc1 110.11(12) . . ? C4 Fe1 Sc1 128.30(13) . . ? C9 Fe1 Sc1 127.66(13) . . ? C10 Fe1 Sc1 94.93(12) . . ? C5 Fe1 Sc1 94.05(12) . . ? C3 Fe1 Sc1 113.14(13) . . ? C2 Fe1 Sc1 72.58(12) . . ? C7 Fe1 Sc1 69.83(11) . . ? C1 Fe1 Sc1 59.95(11) . . ? C6 Fe1 Sc1 59.70(11) . . ? C31 Fe2 C26 100.89(19) . . ? C31 Fe2 C32 40.57(18) . . ? C26 Fe2 C32 117.79(19) . . ? C31 Fe2 C27 113.98(19) . . ? C26 Fe2 C27 40.71(17) . . ? C32 Fe2 C27 101.71(19) . . ? C31 Fe2 C25 120.71(18) . . ? C26 Fe2 C25 40.36(17) . . ? C32 Fe2 C25 155.17(18) . . ? C27 Fe2 C25 68.71(18) . . ? C31 Fe2 C30 40.69(19) . . ? C26 Fe2 C30 117.21(18) . . ? C32 Fe2 C30 68.8(2) . . ? C27 Fe2 C30 150.21(18) . . ? C25 Fe2 C30 107.65(18) . . ? C31 Fe2 C29 67.37(18) . . ? C26 Fe2 C29 155.54(18) . . ? C32 Fe2 C29 68.01(19) . . ? C27 Fe2 C29 163.31(17) . . ? C25 Fe2 C29 126.00(18) . . ? C30 Fe2 C29 40.10(17) . . ? C31 Fe2 C24 160.61(17) . . ? C26 Fe2 C24 67.49(18) . . ? C32 Fe2 C24 158.45(17) . . ? C27 Fe2 C24 68.03(18) . . ? C25 Fe2 C24 40.56(15) . . ? C30 Fe2 C24 129.41(19) . . ? C29 Fe2 C24 116.70(17) . . ? C31 Fe2 C28 67.98(17) . . ? C26 Fe2 C28 156.49(18) . . ? C32 Fe2 C28 40.55(17) . . ? C27 Fe2 C28 123.15(18) . . ? C25 Fe2 C28 163.01(18) . . ? C30 Fe2 C28 68.56(18) . . ? C29 Fe2 C28 40.66(17) . . ? C24 Fe2 C28 128.43(16) . . ? C31 Fe2 C23 151.23(19) . . ? C26 Fe2 C23 67.56(17) . . ? C32 Fe2 C23 119.86(18) . . ? C27 Fe2 C23 40.23(16) . . ? C25 Fe2 C23 68.27(17) . . ? C30 Fe2 C23 168.02(19) . . ? C29 Fe2 C23 132.53(16) . . ? C24 Fe2 C23 40.36(16) . . ? C28 Fe2 C23 111.83(16) . . ? C31 Fe2 Sc2 127.80(13) . . ? C26 Fe2 Sc2 127.17(13) . . ? C32 Fe2 Sc2 93.40(13) . . ? C27 Fe2 Sc2 94.83(12) . . ? C25 Fe2 Sc2 109.85(12) . . ? C30 Fe2 Sc2 113.44(13) . . ? C29 Fe2 Sc2 73.41(12) . . ? C24 Fe2 Sc2 69.55(11) . . ? C28 Fe2 Sc2 59.83(11) . . ? C23 Fe2 Sc2 59.86(11) . . ? C46 Fe3 C52 117.50(19) . . ? C46 Fe3 C47 40.56(19) . . ? C52 Fe3 C47 100.80(19) . . ? C46 Fe3 C51 102.14(19) . . ? C52 Fe3 C51 40.65(18) . . ? C47 Fe3 C51 114.61(19) . . ? C46 Fe3 C53 154.65(18) . . ? C52 Fe3 C53 40.49(18) . . ? C47 Fe3 C53 120.06(19) . . ? C51 Fe3 C53 68.73(19) . . ? C46 Fe3 C48 68.5(2) . . ? C52 Fe3 C48 117.6(2) . . ? C47 Fe3 C48 40.58(18) . . ? C51 Fe3 C48 150.90(18) . . ? C53 Fe3 C48 107.5(2) . . ? C46 Fe3 C49 67.72(18) . . ? C52 Fe3 C49 156.32(19) . . ? C47 Fe3 C49 67.50(18) . . ? C51 Fe3 C49 162.66(19) . . ? C53 Fe3 C49 126.34(19) . . ? C48 Fe3 C49 40.34(17) . . ? C46 Fe3 C54 159.28(18) . . ? C52 Fe3 C54 67.30(18) . . ? C47 Fe3 C54 159.78(19) . . ? C51 Fe3 C54 67.72(18) . . ? C53 Fe3 C54 40.45(16) . . ? C48 Fe3 C54 129.03(19) . . ? C49 Fe3 C54 116.78(17) . . ? C46 Fe3 C45 40.60(16) . . ? C52 Fe3 C45 156.23(19) . . ? C47 Fe3 C45 67.99(18) . . ? C51 Fe3 C45 123.27(18) . . ? C53 Fe3 C45 163.19(18) . . ? C48 Fe3 C45 68.22(19) . . ? C49 Fe3 C45 40.08(17) . . ? C54 Fe3 C45 129.02(16) . . ? C46 Fe3 C50 120.96(19) . . ? C52 Fe3 C50 67.79(18) . . ? C47 Fe3 C50 152.53(19) . . ? C51 Fe3 C50 40.63(16) . . ? C53 Fe3 C50 68.18(18) . . ? C48 Fe3 C50 166.83(18) . . ? C49 Fe3 C50 131.54(17) . . ? C54 Fe3 C50 39.84(17) . . ? C45 Fe3 C50 112.14(17) . . ? C46 Fe3 Sc3 93.67(13) . . ? C52 Fe3 Sc3 127.35(14) . . ? C47 Fe3 Sc3 127.84(14) . . ? C51 Fe3 Sc3 94.76(12) . . ? C53 Fe3 Sc3 110.29(13) . . ? C48 Fe3 Sc3 112.88(14) . . ? C49 Fe3 Sc3 72.65(12) . . ? C54 Fe3 Sc3 70.12(12) . . ? C45 Fe3 Sc3 59.86(11) . . ? C50 Fe3 Sc3 59.73(11) . . ? C75 Fe4 C70 99.7(2) . . ? C75 Fe4 C71 113.4(2) . . ? C70 Fe4 C71 40.80(18) . . ? C75 Fe4 C74 41.0(2) . . ? C70 Fe4 C74 115.69(19) . . ? C71 Fe4 C74 149.36(19) . . ? C75 Fe4 C69 120.32(19) . . ? C70 Fe4 C69 40.98(19) . . ? C71 Fe4 C69 68.87(19) . . ? C74 Fe4 C69 106.54(19) . . ? C75 Fe4 C76 40.95(19) . . ? C70 Fe4 C76 117.62(19) . . ? C71 Fe4 C76 101.9(2) . . ? C74 Fe4 C76 69.4(2) . . ? C69 Fe4 C76 155.65(18) . . ? C75 Fe4 C73 68.20(19) . . ? C70 Fe4 C73 154.64(19) . . ? C71 Fe4 C73 164.17(19) . . ? C74 Fe4 C73 40.79(17) . . ? C69 Fe4 C73 124.93(19) . . ? C76 Fe4 C73 68.48(19) . . ? C75 Fe4 C68 160.14(19) . . ? C70 Fe4 C68 68.03(18) . . ? C71 Fe4 C68 68.11(18) . . ? C74 Fe4 C68 128.88(19) . . ? C69 Fe4 C68 40.37(16) . . ? C76 Fe4 C68 158.50(18) . . ? C73 Fe4 C68 116.17(18) . . ? C75 Fe4 C72 68.18(18) . . ? C70 Fe4 C72 157.02(19) . . ? C71 Fe4 C72 124.45(18) . . ? C74 Fe4 C72 68.60(18) . . ? C69 Fe4 C72 161.98(18) . . ? C76 Fe4 C72 40.69(16) . . ? C73 Fe4 C72 40.29(17) . . ? C68 Fe4 C72 128.61(16) . . ? C75 Fe4 C67 150.9(2) . . ? C70 Fe4 C67 68.19(18) . . ? C71 Fe4 C67 40.43(17) . . ? C74 Fe4 C67 168.03(19) . . ? C69 Fe4 C67 68.42(17) . . ? C76 Fe4 C67 119.87(19) . . ? C73 Fe4 C67 132.52(17) . . ? C68 Fe4 C67 40.47(17) . . ? C72 Fe4 C67 112.63(17) . . ? C75 Fe4 Sc4 128.44(15) . . ? C70 Fe4 Sc4 127.75(14) . . ? C71 Fe4 Sc4 95.14(13) . . ? C74 Fe4 Sc4 114.27(14) . . ? C69 Fe4 Sc4 109.59(13) . . ? C76 Fe4 Sc4 93.36(13) . . ? C73 Fe4 Sc4 73.55(13) . . ? C68 Fe4 Sc4 69.52(12) . . ? C72 Fe4 Sc4 60.28(11) . . ? C67 Fe4 Sc4 59.83(12) . . ? N1 Si1 C12 112.2(2) . . ? N1 Si1 C11 107.9(2) . . ? C12 Si1 C11 108.2(3) . . ? N1 Si1 C13 109.2(2) . . ? C12 Si1 C13 109.3(2) . . ? C11 Si1 C13 110.0(3) . . ? N2 Si2 C18 106.66(18) . . ? N2 Si2 C17 112.8(2) . . ? C18 Si2 C17 105.7(2) . . ? N2 Si2 C19 111.68(19) . . ? C18 Si2 C19 111.1(2) . . ? C17 Si2 C19 108.8(2) . . ? N3 Si3 C33 106.71(19) . . ? N3 Si3 C34 112.9(2) . . ? C33 Si3 C34 106.9(2) . . ? N3 Si3 C35 110.95(19) . . ? C33 Si3 C35 110.7(2) . . ? C34 Si3 C35 108.7(2) . . ? N4 Si4 C39 107.6(2) . . ? N4 Si4 C40 111.4(2) . . ? C39 Si4 C40 109.4(3) . . ? N4 Si4 C41 110.6(2) . . ? C39 Si4 C41 109.2(2) . . ? C40 Si4 C41 108.6(3) . . ? N5 Si5 C55 107.4(2) . . ? N5 Si5 C56 112.1(2) . . ? C55 Si5 C56 107.9(2) . . ? N5 Si5 C57 110.2(2) . . ? C55 Si5 C57 110.4(2) . . ? C56 Si5 C57 108.6(2) . . ? N6 Si6 C61 106.65(19) . . ? N6 Si6 C62 113.1(2) . . ? C61 Si6 C62 106.1(2) . . ? N6 Si6 C63 110.5(2) . . ? C61 Si6 C63 111.8(2) . . ? C62 Si6 C63 108.7(2) . . ? N7 Si7 C78 113.0(2) . . ? N7 Si7 C77 106.44(19) . . ? C78 Si7 C77 108.3(2) . . ? N7 Si7 C79 110.2(2) . . ? C78 Si7 C79 107.7(2) . . ? C77 Si7 C79 111.3(2) . . ? N8 Si8 C83 107.06(19) . . ? N8 Si8 C84 112.7(2) . . ? C83 Si8 C84 107.5(2) . . ? N8 Si8 C85 110.8(2) . . ? C83 Si8 C85 109.7(2) . . ? C84 Si8 C85 109.0(2) . . ? C1 N1 Si1 122.5(3) . . ? C1 N1 Sc1 92.2(2) . . ? Si1 N1 Sc1 144.6(2) . . ? C6 N2 Si2 124.2(3) . . ? C6 N2 Sc1 91.4(2) . . ? Si2 N2 Sc1 137.07(19) . . ? C23 N3 Si3 121.3(3) . . ? C23 N3 Sc2 91.7(2) . . ? Si3 N3 Sc2 141.14(19) . . ? C28 N4 Si4 122.9(3) . . ? C28 N4 Sc2 92.7(2) . . ? Si4 N4 Sc2 143.0(2) . . ? C45 N5 Si5 123.1(3) . . ? C45 N5 Sc3 92.7(2) . . ? Si5 N5 Sc3 143.0(2) . . ? C50 N6 Si6 122.3(3) . . ? C50 N6 Sc3 91.8(2) . . ? Si6 N6 Sc3 142.5(2) . . ? C67 N7 Si7 122.6(3) . . ? C67 N7 Sc4 91.3(2) . . ? Si7 N7 Sc4 141.4(2) . . ? C72 N8 Si8 123.0(3) . . ? C72 N8 Sc4 91.9(2) . . ? Si8 N8 Sc4 144.0(2) . . ? N1 C1 C2 124.9(4) . . ? N1 C1 C5 129.2(4) . . ? C2 C1 C5 105.6(4) . . ? N1 C1 Fe1 124.1(3) . . ? C2 C1 Fe1 68.3(2) . . ? C5 C1 Fe1 67.4(2) . . ? N1 C1 Sc1 53.95(19) . . ? C2 C1 Sc1 91.4(2) . . ? C5 C1 Sc1 126.7(3) . . ? Fe1 C1 Sc1 73.55(12) . . ? C3 C2 C1 108.9(4) . . ? C3 C2 Fe1 68.9(2) . . ? C1 C2 Fe1 71.3(2) . . ? C3 C2 H2A 125.6 . . ? C1 C2 H2A 125.6 . . ? Fe1 C2 H2A 125.6 . . ? C4 C3 C2 107.9(4) . . ? C4 C3 Fe1 69.5(2) . . ? C2 C3 Fe1 70.4(2) . . ? C4 C3 H3A 126.0 . . ? C2 C3 H3A 126.0 . . ? Fe1 C3 H3A 126.0 . . ? C3 C4 C5 108.5(4) . . ? C3 C4 Fe1 70.0(2) . . ? C5 C4 Fe1 69.9(2) . . ? C3 C4 H4A 125.7 . . ? C5 C4 H4A 125.7 . . ? Fe1 C4 H4A 125.7 . . ? C4 C5 C1 109.0(4) . . ? C4 C5 Fe1 69.5(2) . . ? C1 C5 Fe1 71.9(2) . . ? C4 C5 H5A 125.5 . . ? C1 C5 H5A 125.5 . . ? Fe1 C5 H5A 125.5 . . ? N2 C6 C7 124.4(4) . . ? N2 C6 C10 129.9(4) . . ? C7 C6 C10 105.4(4) . . ? N2 C6 Fe1 123.7(3) . . ? C7 C6 Fe1 68.5(2) . . ? C10 C6 Fe1 66.9(2) . . ? N2 C6 Sc1 55.09(19) . . ? C7 C6 Sc1 87.9(2) . . ? C10 C6 Sc1 128.9(3) . . ? Fe1 C6 Sc1 73.40(12) . . ? C8 C7 C6 109.4(4) . . ? C8 C7 Fe1 67.7(2) . . ? C6 C7 Fe1 71.6(2) . . ? C8 C7 Sc1 133.9(3) . . ? C6 C7 Sc1 61.8(2) . . ? Fe1 C7 Sc1 66.80(11) . . ? C8 C7 H7A 125.3 . . ? C6 C7 H7A 125.3 . . ? Fe1 C7 H7A 125.3 . . ? Sc1 C7 H7A 77.8 . . ? C9 C8 C7 107.7(4) . . ? C9 C8 Fe1 70.1(2) . . ? C7 C8 Fe1 71.7(2) . . ? C9 C8 H8A 126.1 . . ? C7 C8 H8A 126.1 . . ? Fe1 C8 H8A 126.1 . . ? C10 C9 C8 108.0(4) . . ? C10 C9 Fe1 69.9(2) . . ? C8 C9 Fe1 69.1(2) . . ? C10 C9 H9A 126.0 . . ? C8 C9 H9A 126.0 . . ? Fe1 C9 H9A 126.0 . . ? C9 C10 C6 109.4(4) . . ? C9 C10 Fe1 69.6(2) . . ? C6 C10 Fe1 72.7(2) . . ? C9 C10 H10A 125.3 . . ? C6 C10 H10A 125.3 . . ? Fe1 C10 H10A 125.3 . . ? Si1 C11 H11A 109.5 . . ? Si1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Si1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Si1 C12 H12A 109.5 . . ? Si1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Si1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C15 109.2(5) . . ? C14 C13 C16 107.9(5) . . ? C15 C13 C16 110.3(5) . . ? C14 C13 Si1 110.4(3) . . ? C15 C13 Si1 110.3(4) . . ? C16 C13 Si1 108.7(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si2 C17 H17A 109.5 . . ? Si2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C18 H18A 109.5 . . ? Si2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C22 111.1(5) . . ? C20 C19 C21 108.1(5) . . ? C22 C19 C21 107.9(5) . . ? C20 C19 Si2 110.0(3) . . ? C22 C19 Si2 108.9(3) . . ? C21 C19 Si2 110.9(4) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C23 C27 129.7(4) . . ? N3 C23 C24 123.2(4) . . ? C27 C23 C24 106.8(4) . . ? N3 C23 Fe2 123.8(3) . . ? C27 C23 Fe2 67.5(2) . . ? C24 C23 Fe2 68.8(2) . . ? N3 C23 Sc2 54.40(19) . . ? C27 C23 Sc2 129.7(3) . . ? C24 C23 Sc2 87.4(2) . . ? Fe2 C23 Sc2 74.12(13) . . ? C25 C24 C23 108.3(4) . . ? C25 C24 Fe2 68.4(2) . . ? C23 C24 Fe2 70.8(2) . . ? C25 C24 Sc2 135.3(3) . . ? C23 C24 Sc2 62.3(2) . . ? Fe2 C24 Sc2 67.43(11) . . ? C25 C24 H24A 125.8 . . ? C23 C24 H24A 125.8 . . ? Fe2 C24 H24A 125.8 . . ? Sc2 C24 H24A 77.4 . . ? C26 C25 C24 107.3(4) . . ? C26 C25 Fe2 69.4(2) . . ? C24 C25 Fe2 71.0(2) . . ? C26 C25 H25A 126.3 . . ? C24 C25 H25A 126.3 . . ? Fe2 C25 H25A 126.3 . . ? C25 C26 C27 109.5(4) . . ? C25 C26 Fe2 70.2(2) . . ? C27 C26 Fe2 70.0(2) . . ? C25 C26 H26A 125.2 . . ? C27 C26 H26A 125.2 . . ? Fe2 C26 H26A 125.2 . . ? C26 C27 C23 108.0(4) . . ? C26 C27 Fe2 69.3(3) . . ? C23 C27 Fe2 72.3(2) . . ? C26 C27 H27A 126.0 . . ? C23 C27 H27A 126.0 . . ? Fe2 C27 H27A 126.0 . . ? N4 C28 C32 129.5(4) . . ? N4 C28 C29 124.4(4) . . ? C32 C28 C29 105.9(4) . . ? N4 C28 Fe2 124.9(3) . . ? C32 C28 Fe2 67.6(2) . . ? C29 C28 Fe2 68.9(2) . . ? N4 C28 Sc2 53.38(19) . . ? C32 C28 Sc2 126.6(3) . . ? C29 C28 Sc2 93.2(3) . . ? Fe2 C28 Sc2 74.38(12) . . ? C30 C29 C28 109.2(4) . . ? C30 C29 Fe2 68.9(3) . . ? C28 C29 Fe2 70.5(2) . . ? C30 C29 H29A 125.4 . . ? C28 C29 H29A 125.4 . . ? Fe2 C29 H29A 125.4 . . ? C29 C30 C31 107.1(4) . . ? C29 C30 Fe2 71.0(3) . . ? C31 C30 Fe2 69.0(3) . . ? C29 C30 H30A 126.5 . . ? C31 C30 H30A 126.5 . . ? Fe2 C30 H30A 126.5 . . ? C32 C31 C30 109.4(4) . . ? C32 C31 Fe2 70.1(3) . . ? C30 C31 Fe2 70.4(3) . . ? C32 C31 H31A 125.3 . . ? C30 C31 H31A 125.3 . . ? Fe2 C31 H31A 125.3 . . ? C31 C32 C28 108.4(4) . . ? C31 C32 Fe2 69.3(3) . . ? C28 C32 Fe2 71.9(2) . . ? C31 C32 H32A 125.8 . . ? C28 C32 H32A 125.8 . . ? Fe2 C32 H32A 125.8 . . ? Si3 C33 H33A 109.5 . . ? Si3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Si3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? Si3 C34 H34A 109.5 . . ? Si3 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si3 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C38 C35 C37 109.6(4) . . ? C38 C35 C36 108.8(4) . . ? C37 C35 C36 108.8(4) . . ? C38 C35 Si3 109.3(3) . . ? C37 C35 Si3 109.4(3) . . ? C36 C35 Si3 110.8(3) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si4 C39 H39A 109.5 . . ? Si4 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si4 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si4 C40 H40A 109.5 . . ? Si4 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si4 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C44 C41 C43 109.4(5) . . ? C44 C41 C42 109.7(5) . . ? C43 C41 C42 108.6(5) . . ? C44 C41 Si4 109.7(3) . . ? C43 C41 Si4 108.9(4) . . ? C42 C41 Si4 110.4(4) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N5 C45 C49 124.9(4) . . ? N5 C45 C46 128.9(4) . . ? C49 C45 C46 106.0(4) . . ? N5 C45 Fe3 124.2(3) . . ? C49 C45 Fe3 69.0(2) . . ? C46 C45 Fe3 67.1(3) . . ? N5 C45 Sc3 53.40(19) . . ? C49 C45 Sc3 92.4(3) . . ? C46 C45 Sc3 126.6(3) . . ? Fe3 C45 Sc3 74.20(13) . . ? C47 C46 C45 108.8(4) . . ? C47 C46 Fe3 69.9(3) . . ? C45 C46 Fe3 72.3(3) . . ? C47 C46 H46A 125.6 . . ? C45 C46 H46A 125.6 . . ? Fe3 C46 H46A 125.6 . . ? C46 C47 C48 108.8(4) . . ? C46 C47 Fe3 69.5(3) . . ? C48 C47 Fe3 70.4(3) . . ? C46 C47 H47A 125.6 . . ? C48 C47 H47A 125.6 . . ? Fe3 C47 H47A 125.6 . . ? C47 C48 C49 107.0(4) . . ? C47 C48 Fe3 69.0(3) . . ? C49 C48 Fe3 70.6(3) . . ? C47 C48 H48A 126.5 . . ? C49 C48 H48A 126.5 . . ? Fe3 C48 H48A 126.5 . . ? C48 C49 C45 109.4(4) . . ? C48 C49 Fe3 69.0(3) . . ? C45 C49 Fe3 70.9(2) . . ? C48 C49 H49A 125.3 . . ? C45 C49 H49A 125.3 . . ? Fe3 C49 H49A 125.3 . . ? N6 C50 C54 124.0(4) . . ? N6 C50 C51 129.5(4) . . ? C54 C50 C51 106.3(4) . . ? N6 C50 Fe3 124.0(3) . . ? C54 C50 Fe3 69.0(2) . . ? C51 C50 Fe3 67.1(2) . . ? N6 C50 Sc3 54.37(19) . . ? C54 C50 Sc3 88.8(3) . . ? C51 C50 Sc3 128.8(3) . . ? Fe3 C50 Sc3 74.15(13) . . ? C52 C51 C50 108.0(4) . . ? C52 C51 Fe3 69.5(3) . . ? C50 C51 Fe3 72.3(2) . . ? C52 C51 H51A 125.9 . . ? C50 C51 H51A 125.9 . . ? Fe3 C51 H51A 125.9 . . ? C53 C52 C51 109.2(4) . . ? C53 C52 Fe3 70.0(3) . . ? C51 C52 Fe3 69.8(3) . . ? C53 C52 H52A 125.4 . . ? C51 C52 H52A 125.4 . . ? Fe3 C52 H52A 125.4 . . ? C52 C53 C54 107.1(4) . . ? C52 C53 Fe3 69.5(3) . . ? C54 C53 Fe3 71.3(2) . . ? C52 C53 H53A 126.4 . . ? C54 C53 H53A 126.4 . . ? Fe3 C53 H53A 126.4 . . ? C53 C54 C50 109.3(4) . . ? C53 C54 Fe3 68.3(3) . . ? C50 C54 Fe3 71.1(2) . . ? C53 C54 Sc3 134.7(3) . . ? C50 C54 Sc3 61.5(2) . . ? Fe3 C54 Sc3 66.98(12) . . ? C53 C54 H54A 125.4 . . ? C50 C54 H54A 125.4 . . ? Fe3 C54 H54A 125.4 . . ? Sc3 C54 H54A 77.8 . . ? Si5 C55 H55A 109.5 . . ? Si5 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? Si5 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? Si5 C56 H56A 109.5 . . ? Si5 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? Si5 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C59 C57 C60 109.0(4) . . ? C59 C57 C58 109.2(4) . . ? C60 C57 C58 108.8(4) . . ? C59 C57 Si5 109.9(3) . . ? C60 C57 Si5 111.2(4) . . ? C58 C57 Si5 108.6(3) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? Si6 C61 H61A 109.5 . . ? Si6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? Si6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? Si6 C62 H62A 109.5 . . ? Si6 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? Si6 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C65 C63 C64 108.6(4) . . ? C65 C63 C66 108.9(4) . . ? C64 C63 C66 108.5(4) . . ? C65 C63 Si6 110.5(4) . . ? C64 C63 Si6 110.4(3) . . ? C66 C63 Si6 109.9(3) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? N7 C67 C71 129.7(4) . . ? N7 C67 C68 123.8(4) . . ? C71 C67 C68 106.1(4) . . ? N7 C67 Fe4 123.4(3) . . ? C71 C67 Fe4 66.9(2) . . ? C68 C67 Fe4 68.7(2) . . ? N7 C67 Sc4 54.92(19) . . ? C71 C67 Sc4 129.1(3) . . ? C68 C67 Sc4 87.0(2) . . ? Fe4 C67 Sc4 73.52(13) . . ? C69 C68 C67 108.7(4) . . ? C69 C68 Fe4 68.3(3) . . ? C67 C68 Fe4 70.9(3) . . ? C69 C68 Sc4 134.7(3) . . ? C67 C68 Sc4 62.2(2) . . ? Fe4 C68 Sc4 66.98(12) . . ? C69 C68 H68A 125.6 . . ? C67 C68 H68A 125.6 . . ? Fe4 C68 H68A 125.6 . . ? Sc4 C68 H68A 77.5 . . ? C68 C69 C70 107.7(4) . . ? C68 C69 Fe4 71.4(2) . . ? C70 C69 Fe4 69.0(3) . . ? C68 C69 H69A 126.1 . . ? C70 C69 H69A 126.1 . . ? Fe4 C69 H69A 126.1 . . ? C71 C70 C69 108.4(4) . . ? C71 C70 Fe4 69.8(3) . . ? C69 C70 Fe4 70.0(3) . . ? C71 C70 H70A 125.8 . . ? C69 C70 H70A 125.8 . . ? Fe4 C70 H70A 125.8 . . ? C70 C71 C67 109.1(4) . . ? C70 C71 Fe4 69.4(3) . . ? C67 C71 Fe4 72.7(2) . . ? C70 C71 H71A 125.5 . . ? C67 C71 H71A 125.5 . . ? Fe4 C71 H71A 125.5 . . ? N8 C72 C73 124.5(4) . . ? N8 C72 C76 128.1(4) . . ? C73 C72 C76 107.1(4) . . ? N8 C72 Fe4 124.4(3) . . ? C73 C72 Fe4 68.8(2) . . ? C76 C72 Fe4 67.6(2) . . ? N8 C72 Sc4 53.86(19) . . ? C73 C72 Sc4 92.8(3) . . ? C76 C72 Sc4 124.9(3) . . ? Fe4 C72 Sc4 73.48(12) . . ? C74 C73 C72 108.9(4) . . ? C74 C73 Fe4 68.5(3) . . ? C72 C73 Fe4 70.9(2) . . ? C74 C73 H73A 125.6 . . ? C72 C73 H73A 125.6 . . ? Fe4 C73 H73A 125.6 . . ? C75 C74 C73 106.8(4) . . ? C75 C74 Fe4 68.6(3) . . ? C73 C74 Fe4 70.7(2) . . ? C75 C74 H74A 126.6 . . ? C73 C74 H74A 126.6 . . ? Fe4 C74 H74A 126.6 . . ? C76 C75 C74 109.6(4) . . ? C76 C75 Fe4 70.5(3) . . ? C74 C75 Fe4 70.3(3) . . ? C76 C75 H75A 125.2 . . ? C74 C75 H75A 125.2 . . ? Fe4 C75 H75A 125.2 . . ? C75 C76 C72 107.5(4) . . ? C75 C76 Fe4 68.6(3) . . ? C72 C76 Fe4 71.7(2) . . ? C75 C76 H76A 126.2 . . ? C72 C76 H76A 126.2 . . ? Fe4 C76 H76A 126.2 . . ? Si7 C77 H77A 109.5 . . ? Si7 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? Si7 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? Si7 C78 H78A 109.5 . . ? Si7 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? Si7 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C81 C79 C80 108.9(5) . . ? C81 C79 C82 108.2(4) . . ? C80 C79 C82 109.4(5) . . ? C81 C79 Si7 110.7(4) . . ? C80 C79 Si7 110.3(3) . . ? C82 C79 Si7 109.3(4) . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C79 C81 H81A 109.5 . . ? C79 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C79 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C79 C82 H82A 109.5 . . ? C79 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C79 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? Si8 C83 H83A 109.5 . . ? Si8 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? Si8 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? Si8 C84 H84A 109.5 . . ? Si8 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? Si8 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C86 C85 C87 108.5(4) . . ? C86 C85 C88 107.7(4) . . ? C87 C85 C88 111.1(5) . . ? C86 C85 Si8 109.7(3) . . ? C87 C85 Si8 110.4(4) . . ? C88 C85 Si8 109.3(3) . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C85 C87 H87A 109.5 . . ? C85 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C85 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C85 C88 H88A 109.5 . . ? C85 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C85 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C2S C1S C6S 120.0 . . ? C2S C1S C7S 130.7(11) . . ? C6S C1S C7S 106.7(11) . . ? C1S C2S C3S 120.0 . . ? C4S C3S C2S 120.0 . . ? C3S C4S C5S 120.0 . . ? C4S C5S C6S 120.0 . . ? C5S C6S C1S 120.0 . . ? C1S C7S H91A 109.5 . . ? C1S C7S H91B 109.5 . . ? H91A C7S H91B 109.5 . . ? C1S C7S H91C 109.5 . . ? H91A C7S H91C 109.5 . . ? H91B C7S H91C 109.5 . . ? C15S C8S C10S 167.3(15) 2_756 . ? C15S C8S C13S 45.3(13) 2_756 2_756 ? C10S C8S C13S 124.5(14) . 2_756 ? C15S C8S C14S 62.0(13) 2_756 1_655 ? C10S C8S C14S 128.9(11) . 1_655 ? C13S C8S C14S 106.5(13) 2_756 1_655 ? C15S C8S C16S 126.9(15) 2_756 2_756 ? C10S C8S C16S 41.7(10) . 2_756 ? C13S C8S C16S 83.0(12) 2_756 2_756 ? C14S C8S C16S 170.1(11) 1_655 2_756 ? C17S C9S C12S 160.5(17) . . ? C17S C9S C16S 118.3(17) . . ? C12S C9S C16S 42.7(11) . . ? C17S C9S C13S 36.9(15) . . ? C12S C9S C13S 124.8(12) . . ? C16S C9S C13S 82.1(11) . . ? C17S C9S C18S 26.2(17) . . ? C12S C9S C18S 171.7(17) . . ? C16S C9S C18S 144.5(17) . . ? C13S C9S C18S 62.8(15) . . ? C8S C10S C11S 134.9(15) . 2_756 ? C12S C11S C10S 104.0(15) . 2_756 ? C9S C12S C11S 130.7(16) . . ? C8S C13S C9S 100.7(14) 2_756 . ? C8S C14S H94A 109.5 1_455 . ? C8S C14S H94B 109.5 1_455 . ? H94A C14S H94B 109.5 . . ? C8S C14S H94C 109.5 1_455 . ? H94A C14S H94C 109.5 . . ? H94B C14S H94C 109.5 . . ? C8S C15S C19S 130(2) 2_756 . ? C9S C16S C8S 94.1(13) . 2_756 ? C18S C17S C9S 119(4) . . ? C18S C17S C19S 98(4) . . ? C9S C17S C19S 143(3) . . ? C17S C18S C19S 50(3) . . ? C17S C18S C9S 35(3) . . ? C19S C18S C9S 85(2) . . ? C17S C18S H98A 109.5 . . ? C19S C18S H98A 87.8 . . ? C9S C18S H98A 117.4 . . ? C17S C18S H98B 109.5 . . ? C19S C18S H98B 158.2 . . ? C9S C18S H98B 75.4 . . ? H98A C18S H98B 109.5 . . ? C17S C18S H98C 109.5 . . ? C19S C18S H98C 75.3 . . ? C9S C18S H98C 128.0 . . ? H98A C18S H98C 109.5 . . ? H98B C18S H98C 109.5 . . ? C15S C19S C17S 106(2) . . ? C15S C19S C18S 138(3) . . ? C17S C19S C18S 32(2) . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.509 _refine_diff_density_min -0.918 _refine_diff_density_rms 0.107 #===END data_Y3P7 _database_code_depnum_ccdc_archive 'CCDC 857228' #TrackingRef '- P4_activation_cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C78 H138 Fe3 N6 O3 P7 Si6 Y3' _chemical_formula_sum 'C78 H138 Fe3 N6 O3 P7 Si6 Y3' _chemical_formula_weight 2027.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 46.711(11) _cell_length_b 21.615(5) _cell_length_c 23.922(6) _cell_angle_alpha 90.00 _cell_angle_beta 104.938(2) _cell_angle_gamma 90.00 _cell_volume 23337(10) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9129 _cell_measurement_theta_min 3.76 _cell_measurement_theta_max 24.09 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.154 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8448 _exptl_absorpt_coefficient_mu 2.033 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8073 _exptl_absorpt_correction_T_max 0.8878 _exptl_absorpt_process_details 'Twinabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 104336 _diffrn_reflns_av_R_equivalents 0.0865 _diffrn_reflns_av_sigmaI/netI 0.1121 _diffrn_reflns_limit_h_min -60 _diffrn_reflns_limit_h_max 62 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.76 _diffrn_reflns_theta_max 28.34 _reflns_number_total 28887 _reflns_number_gt 15933 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 28887 _refine_ls_number_parameters 985 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1365 _refine_ls_R_factor_gt 0.0850 _refine_ls_wR_factor_ref 0.2697 _refine_ls_wR_factor_gt 0.2415 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 Y1 Y 0.043379(13) 0.76325(3) 0.57128(3) 0.02223(15) Uani 1 1 d . . . Y2 Y 0.127906(13) 0.60348(3) 0.50090(3) 0.02382(15) Uani 1 1 d . . . Y3 Y 0.136783(14) 0.87619(3) 0.48447(3) 0.02603(16) Uani 1 1 d . . . Fe1 Fe 0.00997(2) 0.64262(4) 0.60459(4) 0.0258(2) Uani 1 1 d . . . Fe2 Fe 0.18392(2) 0.57203(5) 0.44810(5) 0.0395(3) Uani 1 1 d . . . Fe3 Fe 0.11743(2) 1.01825(4) 0.51527(4) 0.0312(2) Uani 1 1 d . . . Si1 Si -0.02455(5) 0.78406(9) 0.45215(9) 0.0382(5) Uani 1 1 d . . . Si2 Si 0.08349(4) 0.77442(9) 0.72261(8) 0.0302(4) Uani 1 1 d . . . Si3 Si 0.08256(5) 0.53695(9) 0.36363(9) 0.0355(5) Uani 1 1 d . . . Si4 Si 0.17861(5) 0.58434(12) 0.64311(10) 0.0481(6) Uani 1 1 d . . . Si5 Si 0.10657(5) 0.92777(10) 0.33195(9) 0.0400(5) Uani 1 1 d . . . Si6 Si 0.20020(5) 0.89762(11) 0.61116(10) 0.0443(5) Uani 1 1 d . . . P1 P 0.10322(5) 0.74385(9) 0.42439(8) 0.0347(4) Uani 1 1 d . . . P2 P 0.07014(4) 0.80459(8) 0.45162(8) 0.0313(4) Uani 1 1 d . . . P3 P 0.06616(4) 0.70162(8) 0.45414(8) 0.0316(4) Uani 1 1 d . . . P4 P 0.08580(4) 0.67712(8) 0.54390(8) 0.0257(4) Uani 1 1 d . . . P5 P 0.09200(4) 0.83073(8) 0.54043(8) 0.0262(4) Uani 1 1 d . . . P6 P 0.14152(4) 0.73937(8) 0.49872(8) 0.0306(4) Uani 1 1 d . . . P7 P 0.11963(4) 0.74893(8) 0.56881(7) 0.0263(4) Uani 1 1 d . . . N1 N 0.00162(12) 0.7445(2) 0.5039(2) 0.0277(12) Uani 1 1 d . . . N2 N 0.05475(12) 0.7494(2) 0.6658(2) 0.0269(12) Uani 1 1 d . . . N3 N 0.11329(12) 0.5695(3) 0.4108(2) 0.0297(12) Uani 1 1 d . . . N4 N 0.16792(12) 0.5780(3) 0.5698(3) 0.0331(13) Uani 1 1 d . . . N5 N 0.11202(13) 0.9288(2) 0.4058(2) 0.0301(13) Uani 1 1 d . . . N6 N 0.16667(12) 0.9150(2) 0.5627(2) 0.0292(12) Uani 1 1 d . . . O1 O 0.02799(10) 0.8642(2) 0.5856(2) 0.0312(11) Uani 1 1 d . . . O2 O 0.10214(11) 0.5220(2) 0.5319(2) 0.0351(11) Uani 1 1 d . . . O3 O 0.17602(11) 0.8562(2) 0.4413(2) 0.0426(13) Uani 1 1 d . . . C1 C 0.00412(17) 0.8669(3) 0.6145(4) 0.0415(19) Uani 1 1 d . . . H1A H 0.0075 0.8365 0.6465 0.050 Uiso 1 1 calc R . . H1B H -0.0152 0.8578 0.5868 0.050 Uiso 1 1 calc R . . C2 C 0.0044(2) 0.9304(4) 0.6371(4) 0.058(2) Uani 1 1 d . . . H2A H 0.0185 0.9345 0.6756 0.069 Uiso 1 1 calc R . . H2B H -0.0156 0.9432 0.6396 0.069 Uiso 1 1 calc R . . C3 C 0.0144(2) 0.9677(4) 0.5912(4) 0.055(2) Uani 1 1 d . . . H3A H -0.0022 0.9753 0.5567 0.066 Uiso 1 1 calc R . . H3B H 0.0232 1.0078 0.6068 0.066 Uiso 1 1 calc R . . C4 C 0.03720(18) 0.9263(3) 0.5770(4) 0.0427(19) Uani 1 1 d . . . H4A H 0.0380 0.9324 0.5364 0.051 Uiso 1 1 calc R . . H4B H 0.0570 0.9349 0.6028 0.051 Uiso 1 1 calc R . . C5 C 0.07794(19) 0.5181(4) 0.5594(4) 0.054(2) Uani 1 1 d . . . H5A H 0.0589 0.5270 0.5310 0.065 Uiso 1 1 calc R . . H5B H 0.0808 0.5486 0.5912 0.065 Uiso 1 1 calc R . . C6 C 0.0778(3) 0.4550(4) 0.5822(5) 0.070(3) Uani 1 1 d . . . H6A H 0.0803 0.4564 0.6245 0.084 Uiso 1 1 calc R . . H6B H 0.0587 0.4346 0.5642 0.084 Uiso 1 1 calc R . . C7 C 0.1018(3) 0.4206(5) 0.5694(6) 0.087(4) Uani 1 1 d . . . H7A H 0.0944 0.3807 0.5509 0.105 Uiso 1 1 calc R . . H7B H 0.1172 0.4119 0.6055 0.105 Uiso 1 1 calc R . . C8 C 0.1146(2) 0.4597(4) 0.5286(4) 0.054(2) Uani 1 1 d . . . H8A H 0.1365 0.4605 0.5414 0.065 Uiso 1 1 calc R . . H8B H 0.1084 0.4433 0.4886 0.065 Uiso 1 1 calc R . . C9 C 0.18766(17) 0.8007(4) 0.4190(4) 0.052(2) Uani 1 1 d . . . H9A H 0.1723 0.7813 0.3875 0.063 Uiso 1 1 calc R . . H9B H 0.1948 0.7700 0.4501 0.063 Uiso 1 1 calc R . . C10 C 0.2130(3) 0.8254(6) 0.3967(6) 0.096(4) Uani 1 1 d . . . H10A H 0.2320 0.8199 0.4261 0.115 Uiso 1 1 calc R . . H10B H 0.2140 0.8033 0.3611 0.115 Uiso 1 1 calc R . . C11 C 0.2069(3) 0.8918(6) 0.3845(5) 0.087(4) Uani 1 1 d . . . H11A H 0.2255 0.9152 0.3877 0.104 Uiso 1 1 calc R . . H11B H 0.1936 0.8980 0.3453 0.104 Uiso 1 1 calc R . . C12 C 0.19251(19) 0.9108(4) 0.4292(4) 0.054(2) Uani 1 1 d . . . H12A H 0.1788 0.9457 0.4154 0.065 Uiso 1 1 calc R . . H12B H 0.2075 0.9239 0.4646 0.065 Uiso 1 1 calc R . . C13 C -0.06087(19) 0.7937(5) 0.4731(5) 0.066(3) Uani 1 1 d . . . H13A H -0.0568 0.8039 0.5143 0.100 Uiso 1 1 calc R . . H13B H -0.0722 0.7551 0.4655 0.100 Uiso 1 1 calc R . . H13C H -0.0724 0.8272 0.4502 0.100 Uiso 1 1 calc R . . C14 C -0.03445(19) 0.7453(3) 0.3796(4) 0.046(2) Uani 1 1 d . . . C15 C -0.0101(2) 0.8633(3) 0.4434(4) 0.052(2) Uani 1 1 d . . . H15A H 0.0114 0.8615 0.4495 0.078 Uiso 1 1 calc R . . H15B H -0.0149 0.8913 0.4719 0.078 Uiso 1 1 calc R . . H15C H -0.0193 0.8785 0.4043 0.078 Uiso 1 1 calc R . . C16 C -0.0423(3) 0.6776(4) 0.3856(4) 0.092(4) Uani 1 1 d . . . H16A H -0.0544 0.6623 0.3485 0.138 Uiso 1 1 calc R . . H16B H -0.0535 0.6738 0.4150 0.138 Uiso 1 1 calc R . . H16C H -0.0241 0.6531 0.3973 0.138 Uiso 1 1 calc R . . C18 C -0.0088(3) 0.7509(8) 0.3518(5) 0.122(6) Uani 1 1 d . . . H18A H -0.0129 0.7258 0.3165 0.183 Uiso 1 1 calc R . . H18B H 0.0094 0.7362 0.3788 0.183 Uiso 1 1 calc R . . H18C H -0.0064 0.7943 0.3420 0.183 Uiso 1 1 calc R . . C17 C -0.0628(3) 0.7727(7) 0.3411(5) 0.128(6) Uani 1 1 d . . . H17A H -0.0655 0.7581 0.3014 0.193 Uiso 1 1 calc R . . H17B H -0.0615 0.8180 0.3420 0.193 Uiso 1 1 calc R . . H17C H -0.0798 0.7597 0.3554 0.193 Uiso 1 1 calc R . . C19 C 0.09189(18) 0.8560(3) 0.7034(3) 0.0399(18) Uani 1 1 d . . . H19A H 0.0745 0.8822 0.7009 0.060 Uiso 1 1 calc R . . H19B H 0.0969 0.8559 0.6660 0.060 Uiso 1 1 calc R . . H19C H 0.1087 0.8722 0.7333 0.060 Uiso 1 1 calc R . . C20 C 0.11736(16) 0.7258(4) 0.7332(3) 0.0396(18) Uani 1 1 d . . . H20A H 0.1130 0.6838 0.7439 0.059 Uiso 1 1 calc R . . H20B H 0.1332 0.7436 0.7640 0.059 Uiso 1 1 calc R . . H20C H 0.1236 0.7245 0.6971 0.059 Uiso 1 1 calc R . . C21 C 0.07324(16) 0.7763(3) 0.7939(3) 0.0350(16) Uani 1 1 d . . . C22 C 0.04355(18) 0.8115(3) 0.7868(4) 0.045(2) Uani 1 1 d . . . H22A H 0.0385 0.8127 0.8241 0.068 Uiso 1 1 calc R . . H22B H 0.0278 0.7902 0.7583 0.068 Uiso 1 1 calc R . . H22C H 0.0456 0.8538 0.7737 0.068 Uiso 1 1 calc R . . C23 C 0.07049(18) 0.7093(3) 0.8152(3) 0.0394(18) Uani 1 1 d . . . H23A H 0.0662 0.7105 0.8532 0.059 Uiso 1 1 calc R . . H23B H 0.0891 0.6871 0.8182 0.059 Uiso 1 1 calc R . . H23C H 0.0544 0.6879 0.7875 0.059 Uiso 1 1 calc R . . C24 C 0.0984(2) 0.8083(4) 0.8400(3) 0.051(2) Uani 1 1 d . . . H24A H 0.0947 0.8035 0.8782 0.077 Uiso 1 1 calc R . . H24B H 0.0989 0.8524 0.8308 0.077 Uiso 1 1 calc R . . H24C H 0.1174 0.7893 0.8399 0.077 Uiso 1 1 calc R . . C25 C 0.05011(15) 0.5432(4) 0.3958(4) 0.046(2) Uani 1 1 d . . . H25A H 0.0422 0.5854 0.3905 0.069 Uiso 1 1 calc R . . H25B H 0.0565 0.5336 0.4372 0.069 Uiso 1 1 calc R . . H25C H 0.0347 0.5139 0.3765 0.069 Uiso 1 1 calc R . . C26 C 0.08770(17) 0.4514(3) 0.3519(4) 0.0433(19) Uani 1 1 d . . . H26A H 0.0930 0.4302 0.3893 0.065 Uiso 1 1 calc R . . H26B H 0.1035 0.4457 0.3323 0.065 Uiso 1 1 calc R . . H26C H 0.0692 0.4341 0.3279 0.065 Uiso 1 1 calc R . . C27 C 0.0725(2) 0.5760(4) 0.2900(4) 0.052(2) Uani 1 1 d . . . C28 C 0.0404(2) 0.5582(5) 0.2584(4) 0.076(3) Uani 1 1 d . . . H28A H 0.0339 0.5827 0.2229 0.113 Uiso 1 1 calc R . . H28B H 0.0273 0.5665 0.2836 0.113 Uiso 1 1 calc R . . H28C H 0.0395 0.5141 0.2485 0.113 Uiso 1 1 calc R . . C29 C 0.0939(2) 0.5550(5) 0.2539(4) 0.072(3) Uani 1 1 d . . . H29A H 0.0919 0.5828 0.2208 0.107 Uiso 1 1 calc R . . H29B H 0.0889 0.5127 0.2401 0.107 Uiso 1 1 calc R . . H29C H 0.1143 0.5562 0.2781 0.107 Uiso 1 1 calc R . . C30 C 0.0739(2) 0.6476(4) 0.2965(4) 0.063(3) Uani 1 1 d . . . H30A H 0.0669 0.6668 0.2583 0.095 Uiso 1 1 calc R . . H30B H 0.0943 0.6603 0.3140 0.095 Uiso 1 1 calc R . . H30C H 0.0612 0.6607 0.3213 0.095 Uiso 1 1 calc R . . C31 C 0.14362(19) 0.5868(4) 0.6672(3) 0.050(2) Uani 1 1 d . . . H31A H 0.1340 0.5462 0.6612 0.075 Uiso 1 1 calc R . . H31B H 0.1303 0.6181 0.6448 0.075 Uiso 1 1 calc R . . H31C H 0.1483 0.5975 0.7084 0.075 Uiso 1 1 calc R . . C32 C 0.1997(2) 0.6616(5) 0.6665(4) 0.074(3) Uani 1 1 d . . . H32A H 0.1887 0.6958 0.6437 0.111 Uiso 1 1 calc R . . H32B H 0.2195 0.6591 0.6599 0.111 Uiso 1 1 calc R . . H32C H 0.2014 0.6690 0.7077 0.111 Uiso 1 1 calc R . . C33 C 0.2085(3) 0.5329(9) 0.7503(5) 0.162(9) Uani 1 1 d . . . H33A H 0.2201 0.4995 0.7732 0.243 Uiso 1 1 calc R . . H33B H 0.1893 0.5363 0.7597 0.243 Uiso 1 1 calc R . . H33C H 0.2193 0.5720 0.7593 0.243 Uiso 1 1 calc R . . C34 C 0.1876(3) 0.4567(5) 0.6619(6) 0.090(4) Uani 1 1 d . . . H34A H 0.1981 0.4235 0.6868 0.135 Uiso 1 1 calc R . . H34B H 0.1874 0.4481 0.6216 0.135 Uiso 1 1 calc R . . H34C H 0.1672 0.4590 0.6655 0.135 Uiso 1 1 calc R . . C35 C 0.2339(2) 0.5234(6) 0.6681(5) 0.087(4) Uani 1 1 d . . . H35A H 0.2478 0.4950 0.6933 0.130 Uiso 1 1 calc R . . H35B H 0.2411 0.5660 0.6758 0.130 Uiso 1 1 calc R . . H35C H 0.2324 0.5131 0.6276 0.130 Uiso 1 1 calc R . . C36 C 0.1183(3) 0.8504(4) 0.3092(4) 0.068(3) Uani 1 1 d . . . H36A H 0.1377 0.8393 0.3343 0.102 Uiso 1 1 calc R . . H36B H 0.1196 0.8527 0.2690 0.102 Uiso 1 1 calc R . . H36C H 0.1037 0.8189 0.3125 0.102 Uiso 1 1 calc R . . C37 C 0.1289(2) 0.9870(4) 0.3055(4) 0.064(3) Uani 1 1 d . . . H37A H 0.1500 0.9796 0.3231 0.095 Uiso 1 1 calc R . . H37B H 0.1235 1.0283 0.3162 0.095 Uiso 1 1 calc R . . H37C H 0.1250 0.9841 0.2633 0.095 Uiso 1 1 calc R . . C38 C 0.0665(2) 0.9415(4) 0.2917(4) 0.061(3) Uani 1 1 d . . . C39 C 0.0475(3) 0.8899(8) 0.3085(6) 0.160(9) Uani 1 1 d . . . H39A H 0.0283 0.9069 0.3103 0.240 Uiso 1 1 calc R . . H39B H 0.0578 0.8730 0.3464 0.240 Uiso 1 1 calc R . . H39C H 0.0443 0.8569 0.2795 0.240 Uiso 1 1 calc R . . C41 C 0.0634(3) 0.9404(5) 0.2249(4) 0.106(5) Uani 1 1 d . . . H41A H 0.0432 0.9524 0.2043 0.159 Uiso 1 1 calc R . . H41B H 0.0674 0.8986 0.2131 0.159 Uiso 1 1 calc R . . H41C H 0.0775 0.9696 0.2155 0.159 Uiso 1 1 calc R . . C40 C 0.0559(2) 1.0053(5) 0.3024(4) 0.075(3) Uani 1 1 d . . . H40A H 0.0358 1.0117 0.2778 0.112 Uiso 1 1 calc R . . H40B H 0.0692 1.0364 0.2931 0.112 Uiso 1 1 calc R . . H40C H 0.0558 1.0091 0.3431 0.112 Uiso 1 1 calc R . . C42 C 0.21390(17) 0.8235(4) 0.5867(4) 0.050(2) Uani 1 1 d . . . H42A H 0.2028 0.7887 0.5970 0.075 Uiso 1 1 calc R . . H42B H 0.2350 0.8185 0.6057 0.075 Uiso 1 1 calc R . . H42C H 0.2110 0.8245 0.5447 0.075 Uiso 1 1 calc R . . C43 C 0.22881(17) 0.9615(4) 0.6099(4) 0.056(2) Uani 1 1 d . . . H43A H 0.2323 0.9636 0.5713 0.084 Uiso 1 1 calc R . . H43B H 0.2474 0.9520 0.6385 0.084 Uiso 1 1 calc R . . H43C H 0.2212 1.0014 0.6193 0.084 Uiso 1 1 calc R . . C44 C 0.1979(2) 0.8896(5) 0.6888(4) 0.059(2) Uani 1 1 d . . . C45 C 0.1728(2) 0.8474(4) 0.6911(4) 0.057(2) Uani 1 1 d . . . H45A H 0.1723 0.8415 0.7315 0.085 Uiso 1 1 calc R . . H45B H 0.1756 0.8073 0.6742 0.085 Uiso 1 1 calc R . . H45C H 0.1541 0.8658 0.6693 0.085 Uiso 1 1 calc R . . C46 C 0.1928(2) 0.9526(5) 0.7155(4) 0.064(3) Uani 1 1 d . . . H46A H 0.1936 0.9470 0.7565 0.097 Uiso 1 1 calc R . . H46B H 0.1733 0.9689 0.6952 0.097 Uiso 1 1 calc R . . H46C H 0.2082 0.9819 0.7118 0.097 Uiso 1 1 calc R . . C47 C 0.2282(2) 0.8628(5) 0.7270(5) 0.072(3) Uani 1 1 d . . . H47A H 0.2282 0.8644 0.7680 0.108 Uiso 1 1 calc R . . H47B H 0.2447 0.8875 0.7208 0.108 Uiso 1 1 calc R . . H47C H 0.2305 0.8197 0.7160 0.108 Uiso 1 1 calc R . . C48 C -0.00648(14) 0.6874(3) 0.5234(3) 0.0268(14) Uani 1 1 d . . . C49 C 0.00725(15) 0.6276(3) 0.5172(3) 0.0275(14) Uani 1 1 d . . . H49A H 0.0243 0.6206 0.4998 0.033 Uiso 1 1 calc R . . C50 C -0.00790(15) 0.5819(3) 0.5400(3) 0.0335(16) Uani 1 1 d . . . H50A H -0.0037 0.5365 0.5408 0.040 Uiso 1 1 calc R . . C51 C -0.03057(16) 0.6106(4) 0.5615(3) 0.0380(17) Uani 1 1 d . . . H51A H -0.0449 0.5886 0.5793 0.046 Uiso 1 1 calc R . . C52 C -0.02971(15) 0.6747(3) 0.5525(3) 0.0314(15) Uani 1 1 d . . . H52A H -0.0429 0.7061 0.5637 0.038 Uiso 1 1 calc R . . C53 C 0.04070(15) 0.6911(3) 0.6695(3) 0.0306(15) Uani 1 1 d . . . C54 C 0.05189(16) 0.6320(3) 0.6600(3) 0.0285(14) Uani 1 1 d . . . H54A H 0.0706 0.6238 0.6482 0.034 Uiso 1 1 calc R . . C55 C 0.03138(18) 0.5856(3) 0.6701(3) 0.0385(18) Uani 1 1 d . . . H55A H 0.0336 0.5396 0.6681 0.046 Uiso 1 1 calc R . . C56 C 0.00852(18) 0.6176(4) 0.6849(3) 0.0411(19) Uani 1 1 d . . . H56A H -0.0089 0.5982 0.6952 0.049 Uiso 1 1 calc R . . C57 C 0.01364(16) 0.6809(3) 0.6829(3) 0.0325(16) Uani 1 1 d . . . H57A H 0.0004 0.7140 0.6915 0.039 Uiso 1 1 calc R . . C58 C 0.13993(16) 0.5699(3) 0.3947(3) 0.0353(17) Uani 1 1 d . . . C59 C 0.15576(17) 0.6229(4) 0.3832(3) 0.0430(19) Uani 1 1 d . . . H59A H 0.1499 0.6670 0.3863 0.052 Uiso 1 1 calc R . . C60 C 0.1813(2) 0.6022(5) 0.3664(4) 0.059(2) Uani 1 1 d . . . H60A H 0.1961 0.6294 0.3547 0.071 Uiso 1 1 calc R . . C61 C 0.1823(2) 0.5371(6) 0.3692(4) 0.073(3) Uani 1 1 d . . . H61A H 0.1978 0.5105 0.3593 0.088 Uiso 1 1 calc R . . C62 C 0.15766(17) 0.5155(4) 0.3879(4) 0.050(2) Uani 1 1 d . . . H62A H 0.1527 0.4713 0.3937 0.060 Uiso 1 1 calc R . . C63 C 0.18893(15) 0.5741(3) 0.5388(3) 0.0377(17) Uani 1 1 d . . . C64 C 0.20479(16) 0.6240(4) 0.5196(3) 0.0415(18) Uani 1 1 d . . . H64A H 0.2019 0.6692 0.5250 0.050 Uiso 1 1 calc R . . C65 C 0.22548(16) 0.5975(5) 0.4925(4) 0.054(2) Uani 1 1 d . . . H65A H 0.2397 0.6213 0.4759 0.065 Uiso 1 1 calc R . . C66 C 0.22230(18) 0.5315(5) 0.4906(4) 0.060(3) Uani 1 1 d . . . H66A H 0.2342 0.5015 0.4740 0.072 Uiso 1 1 calc R . . C67 C 0.19984(17) 0.5166(4) 0.5188(4) 0.049(2) Uani 1 1 d . . . H67A H 0.1927 0.4740 0.5242 0.059 Uiso 1 1 calc R . . C68 C 0.10288(16) 0.9805(3) 0.4308(3) 0.0300(15) Uani 1 1 d . . . C69 C 0.11386(18) 1.0442(3) 0.4316(3) 0.0414(18) Uani 1 1 d . . . H69A H 0.1306 1.0580 0.4158 0.050 Uiso 1 1 calc R . . C70 C 0.09668(19) 1.0832(3) 0.4577(3) 0.045(2) Uani 1 1 d . . . H70A H 0.0989 1.1291 0.4626 0.054 Uiso 1 1 calc R . . C71 C 0.07537(17) 1.0451(4) 0.4762(3) 0.0398(18) Uani 1 1 d . . . H71A H 0.0604 1.0600 0.4964 0.048 Uiso 1 1 calc R . . C72 C 0.07921(15) 0.9829(3) 0.4606(3) 0.0301(15) Uani 1 1 d . . . H72A H 0.0678 0.9465 0.4691 0.036 Uiso 1 1 calc R . . C73 C 0.15277(15) 0.9713(3) 0.5720(3) 0.0323(16) Uani 1 1 d . . . C74 C 0.16082(18) 1.0317(3) 0.5583(3) 0.0424(19) Uani 1 1 d . . . H74A H 0.1772 1.0417 0.5398 0.051 Uiso 1 1 calc R . . C75 C 0.1423(2) 1.0763(4) 0.5769(4) 0.050(2) Uani 1 1 d . . . H75A H 0.1436 1.1224 0.5745 0.060 Uiso 1 1 calc R . . C76 C 0.12201(18) 1.0420(4) 0.6000(3) 0.0415(19) Uani 1 1 d . . . H76A H 0.1061 1.0604 0.6158 0.050 Uiso 1 1 calc R . . C77 C 0.12768(16) 0.9789(3) 0.5971(3) 0.0349(16) Uani 1 1 d . . . H77A H 0.1165 0.9447 0.6102 0.042 Uiso 1 1 calc R . . C78 C 0.2030(2) 0.5173(6) 0.6801(4) 0.081(4) Uani 1 1 d . . . 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 Y1 0.0234(3) 0.0200(3) 0.0247(3) -0.0011(2) 0.0087(2) -0.0023(2) Y2 0.0231(3) 0.0231(3) 0.0269(3) -0.0001(2) 0.0095(2) -0.0003(2) Y3 0.0285(3) 0.0232(3) 0.0286(3) -0.0007(3) 0.0113(3) -0.0055(3) Fe1 0.0319(5) 0.0247(5) 0.0235(5) -0.0018(4) 0.0119(4) -0.0073(4) Fe2 0.0284(5) 0.0494(7) 0.0461(7) -0.0073(5) 0.0196(5) -0.0019(5) Fe3 0.0414(6) 0.0228(5) 0.0308(5) -0.0030(4) 0.0118(5) -0.0026(4) Si1 0.0368(11) 0.0246(10) 0.0448(12) 0.0036(9) -0.0049(9) -0.0034(8) Si2 0.0337(10) 0.0310(10) 0.0276(10) -0.0042(8) 0.0108(8) -0.0044(8) Si3 0.0388(11) 0.0260(10) 0.0399(12) -0.0101(8) 0.0066(9) -0.0058(8) Si4 0.0403(13) 0.0684(16) 0.0335(12) 0.0051(11) 0.0054(10) 0.0105(11) Si5 0.0622(15) 0.0313(11) 0.0291(11) -0.0003(8) 0.0164(10) 0.0074(10) Si6 0.0373(12) 0.0400(12) 0.0509(14) -0.0108(10) 0.0028(10) -0.0040(10) P1 0.0497(12) 0.0301(10) 0.0300(10) -0.0062(7) 0.0203(9) -0.0127(8) P2 0.0323(10) 0.0276(9) 0.0323(10) 0.0057(7) 0.0051(8) -0.0054(7) P3 0.0360(10) 0.0282(9) 0.0316(10) -0.0061(7) 0.0108(8) -0.0094(8) P4 0.0274(9) 0.0192(8) 0.0347(9) -0.0005(7) 0.0157(7) -0.0014(7) P5 0.0284(9) 0.0190(8) 0.0348(9) -0.0019(7) 0.0149(7) -0.0036(7) P6 0.0318(10) 0.0239(9) 0.0425(11) -0.0040(7) 0.0211(8) -0.0060(7) P7 0.0248(9) 0.0266(9) 0.0277(9) -0.0024(7) 0.0073(7) -0.0034(7) N1 0.029(3) 0.025(3) 0.027(3) -0.001(2) 0.003(2) -0.003(2) N2 0.033(3) 0.024(3) 0.025(3) -0.005(2) 0.010(2) -0.007(2) N3 0.029(3) 0.031(3) 0.033(3) -0.004(2) 0.015(2) 0.002(2) N4 0.028(3) 0.034(3) 0.039(3) 0.006(3) 0.011(3) 0.002(2) N5 0.039(3) 0.024(3) 0.029(3) -0.005(2) 0.011(3) -0.002(2) N6 0.029(3) 0.020(3) 0.036(3) -0.004(2) 0.004(2) -0.006(2) O1 0.038(3) 0.021(2) 0.040(3) -0.002(2) 0.019(2) -0.003(2) O2 0.041(3) 0.022(2) 0.047(3) 0.006(2) 0.019(2) -0.001(2) O3 0.036(3) 0.041(3) 0.056(3) 0.001(3) 0.022(3) -0.004(2) C1 0.046(5) 0.039(4) 0.051(5) -0.005(4) 0.034(4) 0.001(3) C2 0.055(6) 0.051(5) 0.070(6) -0.016(5) 0.021(5) 0.008(4) C3 0.065(6) 0.027(4) 0.075(6) -0.005(4) 0.021(5) 0.007(4) C4 0.050(5) 0.027(4) 0.055(5) -0.011(3) 0.020(4) -0.007(3) C5 0.051(5) 0.049(5) 0.077(6) 0.018(4) 0.042(5) -0.004(4) C6 0.118(9) 0.034(5) 0.071(7) 0.007(4) 0.046(6) -0.020(5) C7 0.087(8) 0.041(6) 0.150(11) 0.041(7) 0.059(8) 0.021(5) C8 0.065(6) 0.028(4) 0.081(7) 0.005(4) 0.039(5) 0.008(4) C9 0.029(4) 0.053(5) 0.084(7) -0.007(5) 0.030(4) -0.003(4) C10 0.085(8) 0.100(10) 0.134(11) -0.050(8) 0.083(8) -0.030(7) C11 0.086(8) 0.107(10) 0.086(8) -0.002(7) 0.055(7) -0.045(7) C12 0.047(5) 0.045(5) 0.074(6) 0.009(4) 0.021(5) -0.010(4) C13 0.042(5) 0.059(6) 0.089(7) -0.008(5) 0.000(5) 0.015(4) C14 0.050(5) 0.034(4) 0.042(5) 0.014(3) -0.010(4) -0.007(4) C15 0.065(6) 0.029(4) 0.053(5) 0.003(4) -0.003(4) 0.004(4) C16 0.173(13) 0.042(6) 0.044(6) -0.001(4) -0.003(7) -0.026(7) C18 0.089(9) 0.236(19) 0.044(6) -0.067(9) 0.025(6) -0.054(10) C17 0.135(13) 0.123(12) 0.075(9) -0.006(8) -0.066(8) 0.019(10) C19 0.048(5) 0.041(4) 0.031(4) 0.001(3) 0.010(3) -0.018(4) C20 0.035(4) 0.048(5) 0.032(4) -0.007(3) 0.002(3) 0.008(3) C21 0.039(4) 0.035(4) 0.033(4) -0.004(3) 0.013(3) -0.006(3) C22 0.060(5) 0.036(4) 0.054(5) -0.009(4) 0.040(4) 0.000(4) C23 0.053(5) 0.037(4) 0.030(4) -0.004(3) 0.016(3) -0.012(4) C24 0.071(6) 0.053(5) 0.029(4) -0.017(4) 0.009(4) -0.019(4) C25 0.026(4) 0.035(4) 0.080(6) -0.017(4) 0.018(4) -0.008(3) C26 0.042(4) 0.034(4) 0.059(5) -0.011(4) 0.021(4) -0.006(3) C27 0.065(6) 0.042(5) 0.042(5) -0.021(4) -0.001(4) -0.008(4) C28 0.080(7) 0.070(7) 0.054(6) -0.017(5) -0.024(5) -0.001(6) C29 0.090(8) 0.087(8) 0.039(5) -0.003(5) 0.017(5) 0.001(6) C30 0.100(8) 0.040(5) 0.035(5) 0.001(4) -0.010(5) -0.009(5) C31 0.058(5) 0.059(5) 0.035(4) 0.008(4) 0.018(4) 0.020(4) C32 0.068(7) 0.086(8) 0.057(6) -0.003(5) -0.006(5) -0.034(6) C33 0.107(11) 0.33(3) 0.062(8) 0.108(12) 0.037(8) 0.076(13) C34 0.084(8) 0.076(8) 0.114(10) 0.040(7) 0.034(7) 0.005(7) C35 0.045(6) 0.144(12) 0.074(7) 0.030(7) 0.019(5) 0.033(6) C36 0.126(9) 0.045(5) 0.037(5) -0.001(4) 0.030(5) 0.028(6) C37 0.099(8) 0.059(6) 0.040(5) 0.014(4) 0.030(5) -0.003(5) C38 0.075(7) 0.061(6) 0.037(5) 0.012(4) -0.002(4) 0.005(5) C39 0.078(9) 0.232(18) 0.128(12) 0.119(12) -0.049(8) -0.093(11) C41 0.166(13) 0.090(9) 0.033(5) -0.022(5) -0.028(6) 0.070(9) C40 0.065(6) 0.109(9) 0.043(5) -0.019(5) -0.001(5) 0.044(6) C42 0.034(4) 0.047(5) 0.065(6) -0.017(4) 0.003(4) 0.002(4) C43 0.030(4) 0.070(6) 0.065(6) -0.012(5) 0.008(4) -0.014(4) C44 0.046(5) 0.071(7) 0.051(5) -0.008(5) -0.006(4) -0.009(5) C45 0.057(6) 0.055(6) 0.060(6) -0.007(4) 0.017(5) -0.022(4) C46 0.057(6) 0.072(7) 0.056(6) -0.016(5) -0.001(5) 0.009(5) C47 0.060(6) 0.079(7) 0.070(7) 0.013(6) 0.003(5) 0.007(5) C48 0.027(3) 0.021(3) 0.031(4) 0.000(3) 0.005(3) -0.002(3) C49 0.031(4) 0.026(3) 0.027(3) 0.002(3) 0.010(3) -0.003(3) C50 0.037(4) 0.026(4) 0.034(4) -0.007(3) 0.004(3) -0.012(3) C51 0.032(4) 0.047(5) 0.037(4) -0.003(3) 0.013(3) -0.016(3) C52 0.030(4) 0.026(4) 0.038(4) -0.004(3) 0.008(3) -0.003(3) C53 0.032(4) 0.038(4) 0.022(3) -0.007(3) 0.006(3) -0.008(3) C54 0.042(4) 0.023(3) 0.021(3) 0.007(3) 0.008(3) 0.004(3) C55 0.061(5) 0.029(4) 0.023(4) 0.002(3) 0.008(3) -0.008(3) C56 0.053(5) 0.050(5) 0.025(4) -0.001(3) 0.019(3) -0.025(4) C57 0.040(4) 0.036(4) 0.026(4) -0.010(3) 0.018(3) -0.013(3) C58 0.035(4) 0.044(4) 0.032(4) -0.010(3) 0.017(3) -0.011(3) C59 0.045(5) 0.059(5) 0.029(4) -0.009(4) 0.016(3) -0.014(4) C60 0.060(6) 0.081(7) 0.048(5) -0.007(5) 0.037(5) -0.007(5) C61 0.051(6) 0.116(10) 0.066(7) -0.036(6) 0.040(5) 0.002(6) C62 0.040(5) 0.050(5) 0.065(6) -0.028(4) 0.020(4) -0.007(4) C63 0.026(4) 0.040(4) 0.046(4) -0.001(3) 0.008(3) 0.004(3) C64 0.032(4) 0.041(4) 0.050(5) -0.002(4) 0.009(3) -0.010(3) C65 0.018(4) 0.092(7) 0.055(5) 0.002(5) 0.013(4) -0.007(4) C66 0.030(4) 0.073(7) 0.078(7) 0.005(5) 0.013(4) 0.014(4) C67 0.033(4) 0.055(5) 0.062(6) 0.004(4) 0.017(4) 0.013(4) C68 0.045(4) 0.022(3) 0.025(3) 0.005(3) 0.011(3) 0.004(3) C69 0.058(5) 0.034(4) 0.039(4) -0.001(3) 0.024(4) 0.003(4) C70 0.068(6) 0.025(4) 0.043(5) -0.004(3) 0.015(4) 0.014(4) C71 0.042(4) 0.043(4) 0.036(4) -0.003(3) 0.013(3) 0.015(4) C72 0.036(4) 0.028(4) 0.026(3) 0.001(3) 0.007(3) 0.001(3) C73 0.032(4) 0.032(4) 0.030(4) -0.008(3) 0.002(3) -0.013(3) C74 0.048(5) 0.035(4) 0.044(5) -0.003(3) 0.010(4) -0.015(3) C75 0.064(6) 0.036(4) 0.045(5) -0.012(4) 0.003(4) -0.003(4) C76 0.052(5) 0.045(5) 0.027(4) -0.013(3) 0.009(3) 0.008(4) C77 0.044(4) 0.037(4) 0.024(4) -0.003(3) 0.008(3) -0.002(3) C78 0.059(6) 0.126(10) 0.060(6) 0.048(7) 0.020(5) 0.043(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y1 N2 2.207(5) . ? Y1 N1 2.225(5) . ? Y1 O1 2.350(4) . ? Y1 C48 2.837(6) . ? Y1 C53 2.850(7) . ? Y1 P4 2.9137(18) . ? Y1 P5 2.9488(18) . ? Y1 Fe1 3.2417(12) . ? Y2 N3 2.212(6) . ? Y2 N4 2.220(6) . ? Y2 O2 2.357(4) . ? Y2 C63 2.831(7) . ? Y2 C58 2.835(7) . ? Y2 P4 2.9161(18) . ? Y2 P6 3.0086(19) . ? Y2 Fe2 3.2570(13) . ? Y3 N6 2.192(5) . ? Y3 N5 2.248(6) . ? Y3 O3 2.364(5) . ? Y3 C68 2.862(6) . ? Y3 C73 2.893(7) . ? Y3 P5 2.9286(18) . ? Y3 P6 2.979(2) . ? Y3 Fe3 3.3366(13) . ? Fe1 C56 2.013(7) . ? Fe1 C57 2.014(6) . ? Fe1 C51 2.031(7) . ? Fe1 C50 2.035(7) . ? Fe1 C55 2.042(7) . ? Fe1 C52 2.068(7) . ? Fe1 C54 2.075(7) . ? Fe1 C49 2.087(7) . ? Fe1 C53 2.103(6) . ? Fe1 C48 2.128(7) . ? Fe2 C61 2.017(9) . ? Fe2 C66 2.018(8) . ? Fe2 C60 2.034(9) . ? Fe2 C65 2.034(8) . ? Fe2 C62 2.040(8) . ? Fe2 C67 2.050(9) . ? Fe2 C64 2.067(8) . ? Fe2 C59 2.072(9) . ? Fe2 C63 2.122(8) . ? Fe2 C58 2.122(7) . ? Fe3 C71 2.030(7) . ? Fe3 C70 2.031(8) . ? Fe3 C74 2.044(8) . ? Fe3 C69 2.044(8) . ? Fe3 C76 2.048(7) . ? Fe3 C75 2.054(8) . ? Fe3 C72 2.069(7) . ? Fe3 C77 2.074(7) . ? Fe3 C73 2.107(7) . ? Fe3 C68 2.123(7) . ? Si1 N1 1.725(6) . ? Si1 C15 1.872(8) . ? Si1 C14 1.875(9) . ? Si1 C13 1.900(9) . ? Si2 N2 1.732(6) . ? Si2 C20 1.861(7) . ? Si2 C21 1.886(7) . ? Si2 C19 1.889(7) . ? Si3 N3 1.730(6) . ? Si3 C25 1.873(7) . ? Si3 C26 1.895(7) . ? Si3 C27 1.900(9) . ? Si4 N4 1.700(6) . ? Si4 C31 1.869(8) . ? Si4 C78 1.913(10) . ? Si4 C32 1.946(10) . ? Si5 N5 1.718(6) . ? Si5 C37 1.863(9) . ? Si5 C36 1.883(8) . ? Si5 C38 1.894(10) . ? Si6 N6 1.733(6) . ? Si6 C42 1.874(8) . ? Si6 C44 1.895(10) . ? Si6 C43 1.927(8) . ? P1 P6 2.175(3) . ? P1 P3 2.230(3) . ? P1 P2 2.248(3) . ? P2 P5 2.181(3) . ? P2 P3 2.236(3) . ? P3 P4 2.172(3) . ? P4 P7 2.185(2) . ? P5 P7 2.191(2) . ? P6 P7 2.187(2) . ? N1 C48 1.406(8) . ? N2 C53 1.434(8) . ? N3 C58 1.395(8) . ? N4 C63 1.377(9) . ? N5 C68 1.385(8) . ? N6 C73 1.425(9) . ? O1 C4 1.441(8) . ? O1 C1 1.456(8) . ? O2 C5 1.450(9) . ? O2 C8 1.478(8) . ? O3 C9 1.473(9) . ? O3 C12 1.477(9) . ? C1 C2 1.474(11) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.530(13) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.493(11) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.470(11) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.440(14) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.527(12) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.513(12) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.477(16) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.460(13) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C18 1.518(14) . ? C14 C17 1.525(13) . ? C14 C16 1.525(11) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C24 1.550(10) . ? C21 C23 1.552(10) . ? C21 C22 1.552(10) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.544(12) . ? C27 C29 1.547(13) . ? C27 C30 1.555(11) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C78 1.666(17) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C78 1.504(17) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C78 1.550(13) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C40 1.509(13) . ? C38 C39 1.543(14) . ? C38 C41 1.567(13) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.497(12) . ? C44 C46 1.551(13) . ? C44 C47 1.585(12) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C52 1.459(9) . ? C48 C49 1.467(9) . ? C49 C50 1.406(9) . ? C49 H49A 1.0000 . ? C50 C51 1.431(10) . ? C50 H50A 1.0000 . ? C51 C52 1.404(10) . ? C51 H51A 1.0000 . ? C52 H52A 1.0000 . ? C53 C57 1.399(9) . ? C53 C54 1.421(9) . ? C54 C55 1.450(10) . ? C54 H54A 1.0000 . ? C55 C56 1.393(11) . ? C55 H55A 1.0000 . ? C56 C57 1.391(10) . ? C56 H56A 1.0000 . ? C57 H57A 1.0000 . ? C58 C59 1.428(10) . ? C58 C62 1.471(11) . ? C59 C60 1.427(11) . ? C59 H59A 1.0000 . ? C60 C61 1.409(14) . ? C60 H60A 1.0000 . ? C61 C62 1.418(12) . ? C61 H61A 1.0000 . ? C62 H62A 1.0000 . ? C63 C64 1.448(10) . ? C63 C67 1.470(11) . ? C64 C65 1.415(11) . ? C64 H64A 1.0000 . ? C65 C66 1.433(13) . ? C65 H65A 1.0000 . ? C66 C67 1.424(12) . ? C66 H66A 1.0000 . ? C67 H67A 1.0000 . ? C68 C72 1.463(10) . ? C68 C69 1.469(10) . ? C69 C70 1.415(10) . ? C69 H69A 1.0000 . ? C70 C71 1.448(11) . ? C70 H70A 1.0000 . ? C71 C72 1.419(10) . ? C71 H71A 1.0000 . ? C72 H72A 1.0000 . ? C73 C74 1.419(10) . ? C73 C77 1.457(10) . ? C74 C75 1.440(11) . ? C74 H74A 1.0000 . ? C75 C76 1.423(12) . ? C75 H75A 1.0000 . ? C76 C77 1.396(10) . ? C76 H76A 1.0000 . ? C77 H77A 1.0000 . ? 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_3 _geom_angle_publ_flag N2 Y1 N1 130.8(2) . . ? N2 Y1 O1 88.74(18) . . ? N1 Y1 O1 91.77(18) . . ? N2 Y1 C48 106.93(19) . . ? N1 Y1 C48 29.17(18) . . ? O1 Y1 C48 110.21(17) . . ? N2 Y1 C53 29.61(18) . . ? N1 Y1 C53 106.35(19) . . ? O1 Y1 C53 107.91(18) . . ? C48 Y1 C53 79.09(19) . . ? N2 Y1 P4 98.38(15) . . ? N1 Y1 P4 103.93(15) . . ? O1 Y1 P4 151.33(12) . . ? C48 Y1 P4 94.30(14) . . ? C53 Y1 P4 90.72(15) . . ? N2 Y1 P5 109.04(14) . . ? N1 Y1 P5 119.78(15) . . ? O1 Y1 P5 82.05(11) . . ? C48 Y1 P5 142.17(14) . . ? C53 Y1 P5 132.64(14) . . ? P4 Y1 P5 69.36(5) . . ? N2 Y1 Fe1 69.08(13) . . ? N1 Y1 Fe1 69.14(14) . . ? O1 Y1 Fe1 121.74(11) . . ? C48 Y1 Fe1 40.31(13) . . ? C53 Y1 Fe1 39.73(13) . . ? P4 Y1 Fe1 86.54(4) . . ? P5 Y1 Fe1 155.51(4) . . ? N3 Y2 N4 129.1(2) . . ? N3 Y2 O2 90.21(19) . . ? N4 Y2 O2 88.94(19) . . ? N3 Y2 C63 105.7(2) . . ? N4 Y2 C63 28.5(2) . . ? O2 Y2 C63 106.6(2) . . ? N3 Y2 C58 28.8(2) . . ? N4 Y2 C58 106.2(2) . . ? O2 Y2 C58 108.99(19) . . ? C63 Y2 C58 79.3(2) . . ? N3 Y2 P4 117.28(15) . . ? N4 Y2 P4 112.89(16) . . ? O2 Y2 P4 81.46(12) . . ? C63 Y2 P4 136.41(16) . . ? C58 Y2 P4 139.78(16) . . ? N3 Y2 P6 108.72(15) . . ? N4 Y2 P6 96.55(16) . . ? O2 Y2 P6 149.54(12) . . ? C63 Y2 P6 91.40(16) . . ? C58 Y2 P6 98.22(15) . . ? P4 Y2 P6 68.78(5) . . ? N3 Y2 Fe2 68.27(14) . . ? N4 Y2 Fe2 68.25(15) . . ? O2 Y2 Fe2 119.49(12) . . ? C63 Y2 Fe2 40.03(16) . . ? C58 Y2 Fe2 40.03(15) . . ? P4 Y2 Fe2 158.92(4) . . ? P6 Y2 Fe2 90.14(4) . . ? N6 Y3 N5 126.7(2) . . ? N6 Y3 O3 92.7(2) . . ? N5 Y3 O3 90.9(2) . . ? N6 Y3 C68 103.8(2) . . ? N5 Y3 C68 28.34(18) . . ? O3 Y3 C68 110.44(19) . . ? N6 Y3 C73 28.5(2) . . ? N5 Y3 C73 103.2(2) . . ? O3 Y3 C73 111.20(19) . . ? C68 Y3 C73 77.0(2) . . ? N6 Y3 P5 96.38(15) . . ? N5 Y3 P5 106.18(15) . . ? O3 Y3 P5 149.78(13) . . ? C68 Y3 P5 95.26(15) . . ? C73 Y3 P5 89.37(14) . . ? N6 Y3 P6 105.66(15) . . ? N5 Y3 P6 127.24(14) . . ? O3 Y3 P6 79.97(13) . . ? C68 Y3 P6 148.16(15) . . ? C73 Y3 P6 128.71(15) . . ? P5 Y3 P6 69.84(5) . . ? N6 Y3 Fe3 66.96(14) . . ? N5 Y3 Fe3 67.00(14) . . ? O3 Y3 Fe3 123.31(13) . . ? C68 Y3 Fe3 39.13(13) . . ? C73 Y3 Fe3 38.72(14) . . ? P5 Y3 Fe3 86.66(4) . . ? P6 Y3 Fe3 154.80(4) . . ? C56 Fe1 C57 40.4(3) . . ? C56 Fe1 C51 97.8(3) . . ? C57 Fe1 C51 117.2(3) . . ? C56 Fe1 C50 116.3(3) . . ? C57 Fe1 C50 152.9(3) . . ? C51 Fe1 C50 41.2(3) . . ? C56 Fe1 C55 40.2(3) . . ? C57 Fe1 C55 68.1(3) . . ? C51 Fe1 C55 113.1(3) . . ? C50 Fe1 C55 102.5(3) . . ? C56 Fe1 C52 114.8(3) . . ? C57 Fe1 C52 105.7(3) . . ? C51 Fe1 C52 40.0(3) . . ? C50 Fe1 C52 68.3(3) . . ? C55 Fe1 C52 148.2(3) . . ? C56 Fe1 C54 67.6(3) . . ? C57 Fe1 C54 67.1(3) . . ? C51 Fe1 C54 152.8(3) . . ? C50 Fe1 C54 123.2(3) . . ? C55 Fe1 C54 41.2(3) . . ? C52 Fe1 C54 166.8(3) . . ? C56 Fe1 C49 154.9(3) . . ? C57 Fe1 C49 164.6(3) . . ? C51 Fe1 C49 68.3(3) . . ? C50 Fe1 C49 39.9(3) . . ? C55 Fe1 C49 124.5(3) . . ? C52 Fe1 C49 68.6(3) . . ? C54 Fe1 C49 115.2(3) . . ? C56 Fe1 C53 67.3(3) . . ? C57 Fe1 C53 39.7(3) . . ? C51 Fe1 C53 156.2(3) . . ? C50 Fe1 C53 161.9(3) . . ? C55 Fe1 C53 68.2(3) . . ? C52 Fe1 C53 127.8(3) . . ? C54 Fe1 C53 39.8(3) . . ? C49 Fe1 C53 132.2(3) . . ? C56 Fe1 C48 154.1(3) . . ? C57 Fe1 C48 125.9(3) . . ? C51 Fe1 C48 67.8(3) . . ? C50 Fe1 C48 67.7(3) . . ? C55 Fe1 C48 164.8(3) . . ? C52 Fe1 C48 40.7(3) . . ? C54 Fe1 C48 133.8(3) . . ? C49 Fe1 C48 40.7(2) . . ? C53 Fe1 C48 117.7(3) . . ? C56 Fe1 Y1 126.0(2) . . ? C57 Fe1 Y1 88.15(19) . . ? C51 Fe1 Y1 126.5(2) . . ? C50 Fe1 Y1 117.5(2) . . ? C55 Fe1 Y1 120.2(2) . . ? C52 Fe1 Y1 89.78(19) . . ? C54 Fe1 Y1 79.14(18) . . ? C49 Fe1 Y1 77.75(18) . . ? C53 Fe1 Y1 60.05(19) . . ? C48 Fe1 Y1 59.57(17) . . ? C61 Fe2 C66 97.1(4) . . ? C61 Fe2 C60 40.7(4) . . ? C66 Fe2 C60 116.6(4) . . ? C61 Fe2 C65 113.0(4) . . ? C66 Fe2 C65 41.4(4) . . ? C60 Fe2 C65 103.1(4) . . ? C61 Fe2 C62 40.9(4) . . ? C66 Fe2 C62 112.9(4) . . ? C60 Fe2 C62 68.8(4) . . ? C65 Fe2 C62 148.2(4) . . ? C61 Fe2 C67 118.2(4) . . ? C66 Fe2 C67 41.0(3) . . ? C60 Fe2 C67 154.1(4) . . ? C65 Fe2 C67 68.4(4) . . ? C62 Fe2 C67 104.9(4) . . ? C61 Fe2 C64 150.9(4) . . ? C66 Fe2 C64 69.6(4) . . ? C60 Fe2 C64 121.2(4) . . ? C65 Fe2 C64 40.4(3) . . ? C62 Fe2 C64 168.1(3) . . ? C67 Fe2 C64 69.0(3) . . ? C61 Fe2 C59 68.5(4) . . ? C66 Fe2 C59 156.5(3) . . ? C60 Fe2 C59 40.7(3) . . ? C65 Fe2 C59 125.7(4) . . ? C62 Fe2 C59 68.8(3) . . ? C67 Fe2 C59 162.4(3) . . ? C64 Fe2 C59 113.8(3) . . ? C61 Fe2 C63 158.9(4) . . ? C66 Fe2 C63 69.2(3) . . ? C60 Fe2 C63 159.9(4) . . ? C65 Fe2 C63 67.7(3) . . ? C62 Fe2 C63 128.5(3) . . ? C67 Fe2 C63 41.2(3) . . ? C64 Fe2 C63 40.4(3) . . ? C59 Fe2 C63 129.5(3) . . ? C61 Fe2 C58 68.3(3) . . ? C66 Fe2 C58 152.9(4) . . ? C60 Fe2 C58 67.7(3) . . ? C65 Fe2 C58 165.1(4) . . ? C62 Fe2 C58 41.3(3) . . ? C67 Fe2 C58 125.0(3) . . ? C64 Fe2 C58 133.4(3) . . ? C59 Fe2 C58 39.8(3) . . ? C63 Fe2 C58 116.8(3) . . ? C61 Fe2 Y2 126.9(3) . . ? C66 Fe2 Y2 126.4(3) . . ? C60 Fe2 Y2 116.8(3) . . ? C65 Fe2 Y2 119.7(3) . . ? C62 Fe2 Y2 90.1(2) . . ? C67 Fe2 Y2 87.6(2) . . ? C64 Fe2 Y2 79.7(2) . . ? C59 Fe2 Y2 76.2(2) . . ? C63 Fe2 Y2 59.12(19) . . ? C58 Fe2 Y2 59.22(18) . . ? C71 Fe3 C70 41.8(3) . . ? C71 Fe3 C74 155.2(3) . . ? C70 Fe3 C74 118.8(3) . . ? C71 Fe3 C69 69.3(3) . . ? C70 Fe3 C69 40.6(3) . . ? C74 Fe3 C69 105.9(3) . . ? C71 Fe3 C76 103.0(3) . . ? C70 Fe3 C76 114.1(3) . . ? C74 Fe3 C76 68.2(3) . . ? C69 Fe3 C76 149.5(3) . . ? C71 Fe3 C75 117.2(3) . . ? C70 Fe3 C75 98.5(3) . . ? C74 Fe3 C75 41.1(3) . . ? C69 Fe3 C75 115.1(3) . . ? C76 Fe3 C75 40.6(3) . . ? C71 Fe3 C72 40.5(3) . . ? C70 Fe3 C72 69.1(3) . . ? C74 Fe3 C72 162.4(3) . . ? C69 Fe3 C72 69.1(3) . . ? C76 Fe3 C72 124.9(3) . . ? C75 Fe3 C72 156.4(3) . . ? C71 Fe3 C77 120.8(3) . . ? C70 Fe3 C77 151.4(3) . . ? C74 Fe3 C77 68.0(3) . . ? C69 Fe3 C77 167.9(3) . . ? C76 Fe3 C77 39.6(3) . . ? C75 Fe3 C77 67.8(3) . . ? C72 Fe3 C77 113.4(3) . . ? C71 Fe3 C73 159.7(3) . . ? C70 Fe3 C73 158.1(3) . . ? C74 Fe3 C73 40.0(3) . . ? C69 Fe3 C73 128.0(3) . . ? C76 Fe3 C73 67.6(3) . . ? C75 Fe3 C73 68.1(3) . . ? C72 Fe3 C73 129.4(3) . . ? C77 Fe3 C73 40.8(3) . . ? C71 Fe3 C68 68.8(3) . . ? C70 Fe3 C68 68.9(3) . . ? C74 Fe3 C68 124.5(3) . . ? C69 Fe3 C68 41.2(3) . . ? C76 Fe3 C68 164.8(3) . . ? C75 Fe3 C68 154.4(3) . . ? C72 Fe3 C68 40.8(3) . . ? C77 Fe3 C68 132.9(3) . . ? C73 Fe3 C68 115.7(3) . . ? C71 Fe3 Y3 116.5(2) . . ? C70 Fe3 Y3 126.6(2) . . ? C74 Fe3 Y3 87.3(2) . . ? C69 Fe3 Y3 89.7(2) . . ? C76 Fe3 Y3 119.0(2) . . ? C75 Fe3 Y3 125.8(2) . . ? C72 Fe3 Y3 76.06(19) . . ? C77 Fe3 Y3 79.7(2) . . ? C73 Fe3 Y3 59.17(18) . . ? C68 Fe3 Y3 58.27(17) . . ? N1 Si1 C15 108.9(3) . . ? N1 Si1 C14 113.7(3) . . ? C15 Si1 C14 108.4(4) . . ? N1 Si1 C13 112.4(4) . . ? C15 Si1 C13 107.5(4) . . ? C14 Si1 C13 105.6(4) . . ? N2 Si2 C20 113.0(3) . . ? N2 Si2 C21 112.9(3) . . ? C20 Si2 C21 107.1(3) . . ? N2 Si2 C19 105.6(3) . . ? C20 Si2 C19 109.7(4) . . ? C21 Si2 C19 108.4(3) . . ? N3 Si3 C25 109.0(3) . . ? N3 Si3 C26 112.2(3) . . ? C25 Si3 C26 106.2(3) . . ? N3 Si3 C27 112.9(3) . . ? C25 Si3 C27 108.4(4) . . ? C26 Si3 C27 107.9(4) . . ? N4 Si4 C31 105.8(3) . . ? N4 Si4 C78 113.4(4) . . ? C31 Si4 C78 110.0(4) . . ? N4 Si4 C32 111.0(4) . . ? C31 Si4 C32 107.7(5) . . ? C78 Si4 C32 108.7(5) . . ? N5 Si5 C37 113.1(4) . . ? N5 Si5 C36 109.3(3) . . ? C37 Si5 C36 106.3(5) . . ? N5 Si5 C38 112.7(4) . . ? C37 Si5 C38 106.7(4) . . ? C36 Si5 C38 108.4(5) . . ? N6 Si6 C42 107.4(3) . . ? N6 Si6 C44 114.0(4) . . ? C42 Si6 C44 109.7(4) . . ? N6 Si6 C43 110.2(4) . . ? C42 Si6 C43 108.3(4) . . ? C44 Si6 C43 107.2(4) . . ? P6 P1 P3 105.28(10) . . ? P6 P1 P2 105.73(10) . . ? P3 P1 P2 59.90(8) . . ? P5 P2 P3 104.65(10) . . ? P5 P2 P1 104.43(10) . . ? P3 P2 P1 59.64(8) . . ? P4 P3 P1 104.51(10) . . ? P4 P3 P2 104.63(10) . . ? P1 P3 P2 60.46(8) . . ? P3 P4 P7 100.83(9) . . ? P3 P4 Y1 85.87(7) . . ? P7 P4 Y1 88.33(7) . . ? P3 P4 Y2 86.32(8) . . ? P7 P4 Y2 88.72(7) . . ? Y1 P4 Y2 170.98(7) . . ? P2 P5 P7 100.56(9) . . ? P2 P5 Y3 81.49(7) . . ? P7 P5 Y3 88.82(7) . . ? P2 P5 Y1 85.30(7) . . ? P7 P5 Y1 87.33(7) . . ? Y3 P5 Y1 165.32(7) . . ? P1 P6 P7 100.01(10) . . ? P1 P6 Y3 80.85(8) . . ? P7 P6 Y3 87.61(7) . . ? P1 P6 Y2 85.68(7) . . ? P7 P6 Y2 86.34(7) . . ? Y3 P6 Y2 164.05(7) . . ? P4 P7 P6 99.91(9) . . ? P4 P7 P5 99.32(9) . . ? P6 P7 P5 101.14(10) . . ? C48 N1 Si1 118.2(4) . . ? C48 N1 Y1 100.4(4) . . ? Si1 N1 Y1 139.1(3) . . ? C53 N2 Si2 120.0(4) . . ? C53 N2 Y1 100.9(4) . . ? Si2 N2 Y1 134.0(3) . . ? C58 N3 Si3 118.1(5) . . ? C58 N3 Y2 101.2(4) . . ? Si3 N3 Y2 140.0(3) . . ? C63 N4 Si4 120.0(5) . . ? C63 N4 Y2 101.3(4) . . ? Si4 N4 Y2 135.5(3) . . ? C68 N5 Si5 118.3(4) . . ? C68 N5 Y3 101.3(4) . . ? Si5 N5 Y3 139.7(3) . . ? C73 N6 Si6 116.7(4) . . ? C73 N6 Y3 104.2(4) . . ? Si6 N6 Y3 139.1(3) . . ? C4 O1 C1 108.9(5) . . ? C4 O1 Y1 136.9(4) . . ? C1 O1 Y1 114.0(4) . . ? C5 O2 C8 109.5(5) . . ? C5 O2 Y2 135.0(4) . . ? C8 O2 Y2 115.1(4) . . ? C9 O3 C12 108.6(6) . . ? C9 O3 Y3 135.0(4) . . ? C12 O3 Y3 116.2(5) . . ? O1 C1 C2 106.0(6) . . ? O1 C1 H1A 110.5 . . ? C2 C1 H1A 110.5 . . ? O1 C1 H1B 110.5 . . ? C2 C1 H1B 110.5 . . ? H1A C1 H1B 108.7 . . ? C1 C2 C3 101.7(7) . . ? C1 C2 H2A 111.4 . . ? C3 C2 H2A 111.4 . . ? C1 C2 H2B 111.4 . . ? C3 C2 H2B 111.4 . . ? H2A C2 H2B 109.3 . . ? C4 C3 C2 102.5(7) . . ? C4 C3 H3A 111.3 . . ? C2 C3 H3A 111.3 . . ? C4 C3 H3B 111.3 . . ? C2 C3 H3B 111.3 . . ? H3A C3 H3B 109.2 . . ? O1 C4 C3 105.6(6) . . ? O1 C4 H4A 110.6 . . ? C3 C4 H4A 110.6 . . ? O1 C4 H4B 110.6 . . ? C3 C4 H4B 110.6 . . ? H4A C4 H4B 108.7 . . ? O2 C5 C6 107.5(7) . . ? O2 C5 H5A 110.2 . . ? C6 C5 H5A 110.2 . . ? O2 C5 H5B 110.2 . . ? C6 C5 H5B 110.2 . . ? H5A C5 H5B 108.5 . . ? C7 C6 C5 108.8(8) . . ? C7 C6 H6A 109.9 . . ? C5 C6 H6A 109.9 . . ? C7 C6 H6B 109.9 . . ? C5 C6 H6B 109.9 . . ? H6A C6 H6B 108.3 . . ? C6 C7 C8 107.7(7) . . ? C6 C7 H7A 110.2 . . ? C8 C7 H7A 110.2 . . ? C6 C7 H7B 110.2 . . ? C8 C7 H7B 110.2 . . ? H7A C7 H7B 108.5 . . ? O2 C8 C7 104.2(7) . . ? O2 C8 H8A 110.9 . . ? C7 C8 H8A 110.9 . . ? O2 C8 H8B 110.9 . . ? C7 C8 H8B 110.9 . . ? H8A C8 H8B 108.9 . . ? O3 C9 C10 103.6(7) . . ? O3 C9 H9A 111.0 . . ? C10 C9 H9A 111.0 . . ? O3 C9 H9B 111.0 . . ? C10 C9 H9B 111.0 . . ? H9A C9 H9B 109.0 . . ? C11 C10 C9 106.5(8) . . ? C11 C10 H10A 110.4 . . ? C9 C10 H10A 110.4 . . ? C11 C10 H10B 110.4 . . ? C9 C10 H10B 110.4 . . ? H10A C10 H10B 108.6 . . ? C12 C11 C10 103.2(8) . . ? C12 C11 H11A 111.1 . . ? C10 C11 H11A 111.1 . . ? C12 C11 H11B 111.1 . . ? C10 C11 H11B 111.1 . . ? H11A C11 H11B 109.1 . . ? C11 C12 O3 106.3(8) . . ? C11 C12 H12A 110.5 . . ? O3 C12 H12A 110.5 . . ? C11 C12 H12B 110.5 . . ? O3 C12 H12B 110.5 . . ? H12A C12 H12B 108.7 . . ? Si1 C13 H13A 109.5 . . ? Si1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C18 C14 C17 111.5(10) . . ? C18 C14 C16 110.8(10) . . ? C17 C14 C16 103.7(9) . . ? C18 C14 Si1 109.6(6) . . ? C17 C14 Si1 110.7(7) . . ? C16 C14 Si1 110.4(6) . . ? Si1 C15 H15A 109.5 . . ? Si1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C19 H19A 109.5 . . ? Si2 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si2 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si2 C20 H20A 109.5 . . ? Si2 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si2 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C24 C21 C23 107.1(6) . . ? C24 C21 C22 110.5(6) . . ? C23 C21 C22 110.2(6) . . ? C24 C21 Si2 109.3(5) . . ? C23 C21 Si2 109.7(5) . . ? C22 C21 Si2 109.9(5) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? Si3 C25 H25A 109.5 . . ? Si3 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? Si3 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? Si3 C26 H26A 109.5 . . ? Si3 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? Si3 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C29 109.8(7) . . ? C28 C27 C30 107.9(8) . . ? C29 C27 C30 109.4(8) . . ? C28 C27 Si3 108.7(7) . . ? C29 C27 Si3 110.2(6) . . ? C30 C27 Si3 110.8(5) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? Si4 C31 H31A 109.5 . . ? Si4 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? Si4 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? Si4 C32 H32A 109.5 . . ? Si4 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? Si4 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C78 C33 H33A 109.5 . . ? C78 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C78 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C78 C34 H34A 109.5 . . ? C78 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C78 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C78 C35 H35A 109.5 . . ? C78 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C78 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? Si5 C36 H36A 109.5 . . ? Si5 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? Si5 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? Si5 C37 H37A 109.5 . . ? Si5 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? Si5 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C40 C38 C39 112.3(12) . . ? C40 C38 C41 103.8(7) . . ? C39 C38 C41 110.3(10) . . ? C40 C38 Si5 112.4(7) . . ? C39 C38 Si5 108.3(7) . . ? C41 C38 Si5 109.7(8) . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C38 C40 H40A 109.5 . . ? C38 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C38 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si6 C42 H42A 109.5 . . ? Si6 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si6 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si6 C43 H43A 109.5 . . ? Si6 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si6 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C45 C44 C46 108.3(8) . . ? C45 C44 C47 110.3(8) . . ? C46 C44 C47 107.1(7) . . ? C45 C44 Si6 109.6(6) . . ? C46 C44 Si6 112.2(7) . . ? C47 C44 Si6 109.4(7) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N1 C48 C52 128.4(6) . . ? N1 C48 C49 125.3(6) . . ? C52 C48 C49 106.3(5) . . ? N1 C48 Fe1 129.6(5) . . ? C52 C48 Fe1 67.4(4) . . ? C49 C48 Fe1 68.1(4) . . ? N1 C48 Y1 50.5(3) . . ? C52 C48 Y1 123.4(4) . . ? C49 C48 Y1 102.4(4) . . ? Fe1 C48 Y1 80.1(2) . . ? C50 C49 C48 107.6(6) . . ? C50 C49 Fe1 68.1(4) . . ? C48 C49 Fe1 71.2(4) . . ? C50 C49 H49A 126.2 . . ? C48 C49 H49A 126.2 . . ? Fe1 C49 H49A 126.2 . . ? C49 C50 C51 109.1(6) . . ? C49 C50 Fe1 72.1(4) . . ? C51 C50 Fe1 69.2(4) . . ? C49 C50 H50A 125.4 . . ? C51 C50 H50A 125.4 . . ? Fe1 C50 H50A 125.4 . . ? C52 C51 C50 108.7(6) . . ? C52 C51 Fe1 71.4(4) . . ? C50 C51 Fe1 69.5(4) . . ? C52 C51 H51A 125.7 . . ? C50 C51 H51A 125.7 . . ? Fe1 C51 H51A 125.7 . . ? C51 C52 C48 108.2(6) . . ? C51 C52 Fe1 68.6(4) . . ? C48 C52 Fe1 71.9(4) . . ? C51 C52 H52A 125.9 . . ? C48 C52 H52A 125.9 . . ? Fe1 C52 H52A 125.9 . . ? C57 C53 C54 106.6(6) . . ? C57 C53 N2 127.4(6) . . ? C54 C53 N2 126.0(6) . . ? C57 C53 Fe1 66.8(4) . . ? C54 C53 Fe1 69.1(4) . . ? N2 C53 Fe1 128.9(5) . . ? C57 C53 Y1 120.6(5) . . ? C54 C53 Y1 105.3(4) . . ? N2 C53 Y1 49.5(3) . . ? Fe1 C53 Y1 80.2(2) . . ? C53 C54 C55 108.0(6) . . ? C53 C54 Fe1 71.2(4) . . ? C55 C54 Fe1 68.2(4) . . ? C53 C54 H54A 126.0 . . ? C55 C54 H54A 126.0 . . ? Fe1 C54 H54A 126.0 . . ? C56 C55 C54 106.3(6) . . ? C56 C55 Fe1 68.8(4) . . ? C54 C55 Fe1 70.6(4) . . ? C56 C55 H55A 126.8 . . ? C54 C55 H55A 126.8 . . ? Fe1 C55 H55A 126.8 . . ? C57 C56 C55 109.3(6) . . ? C57 C56 Fe1 69.9(4) . . ? C55 C56 Fe1 71.0(4) . . ? C57 C56 H56A 125.3 . . ? C55 C56 H56A 125.3 . . ? Fe1 C56 H56A 125.3 . . ? C56 C57 C53 109.6(7) . . ? C56 C57 Fe1 69.7(4) . . ? C53 C57 Fe1 73.6(4) . . ? C56 C57 H57A 125.1 . . ? C53 C57 H57A 125.1 . . ? Fe1 C57 H57A 125.1 . . ? N3 C58 C59 126.9(7) . . ? N3 C58 C62 126.4(7) . . ? C59 C58 C62 106.6(6) . . ? N3 C58 Fe2 128.9(5) . . ? C59 C58 Fe2 68.2(4) . . ? C62 C58 Fe2 66.3(4) . . ? N3 C58 Y2 49.9(3) . . ? C59 C58 Y2 101.4(4) . . ? C62 C58 Y2 123.4(5) . . ? Fe2 C58 Y2 80.7(2) . . ? C60 C59 C58 108.4(8) . . ? C60 C59 Fe2 68.2(5) . . ? C58 C59 Fe2 72.0(5) . . ? C60 C59 H59A 125.8 . . ? C58 C59 H59A 125.8 . . ? Fe2 C59 H59A 125.8 . . ? C61 C60 C59 108.5(8) . . ? C61 C60 Fe2 69.0(5) . . ? C59 C60 Fe2 71.1(5) . . ? C61 C60 H60A 125.7 . . ? C59 C60 H60A 125.7 . . ? Fe2 C60 H60A 125.7 . . ? C60 C61 C62 109.0(8) . . ? C60 C61 Fe2 70.3(5) . . ? C62 C61 Fe2 70.4(5) . . ? C60 C61 H61A 125.5 . . ? C62 C61 H61A 125.5 . . ? Fe2 C61 H61A 125.5 . . ? C61 C62 C58 107.3(8) . . ? C61 C62 Fe2 68.7(5) . . ? C58 C62 Fe2 72.4(4) . . ? C61 C62 H62A 126.3 . . ? C58 C62 H62A 126.3 . . ? Fe2 C62 H62A 126.3 . . ? N4 C63 C64 128.3(7) . . ? N4 C63 C67 125.6(7) . . ? C64 C63 C67 106.1(7) . . ? N4 C63 Fe2 130.3(5) . . ? C64 C63 Fe2 67.8(4) . . ? C67 C63 Fe2 66.8(4) . . ? N4 C63 Y2 50.2(3) . . ? C64 C63 Y2 106.7(5) . . ? C67 C63 Y2 119.4(5) . . ? Fe2 C63 Y2 80.9(2) . . ? C65 C64 C63 108.0(7) . . ? C65 C64 Fe2 68.5(5) . . ? C63 C64 Fe2 71.8(4) . . ? C65 C64 H64A 126.0 . . ? C63 C64 H64A 126.0 . . ? Fe2 C64 H64A 126.0 . . ? C64 C65 C66 109.9(8) . . ? C64 C65 Fe2 71.1(4) . . ? C66 C65 Fe2 68.7(5) . . ? C64 C65 H65A 125.0 . . ? C66 C65 H65A 125.0 . . ? Fe2 C65 H65A 125.0 . . ? C67 C66 C65 107.0(8) . . ? C67 C66 Fe2 70.7(5) . . ? C65 C66 Fe2 69.9(5) . . ? C67 C66 H66A 126.5 . . ? C65 C66 H66A 126.5 . . ? Fe2 C66 H66A 126.5 . . ? C66 C67 C63 108.8(8) . . ? C66 C67 Fe2 68.3(5) . . ? C63 C67 Fe2 72.0(5) . . ? C66 C67 H67A 125.6 . . ? C63 C67 H67A 125.6 . . ? Fe2 C67 H67A 125.6 . . ? N5 C68 C72 126.5(6) . . ? N5 C68 C69 128.1(6) . . ? C72 C68 C69 105.4(6) . . ? N5 C68 Fe3 131.5(5) . . ? C72 C68 Fe3 67.6(4) . . ? C69 C68 Fe3 66.5(4) . . ? N5 C68 Y3 50.4(3) . . ? C72 C68 Y3 102.1(4) . . ? C69 C68 Y3 125.6(5) . . ? Fe3 C68 Y3 82.6(2) . . ? C70 C69 C68 109.2(7) . . ? C70 C69 Fe3 69.2(4) . . ? C68 C69 Fe3 72.3(4) . . ? C70 C69 H69A 125.4 . . ? C68 C69 H69A 125.4 . . ? Fe3 C69 H69A 125.4 . . ? C69 C70 C71 108.0(7) . . ? C69 C70 Fe3 70.2(4) . . ? C71 C70 Fe3 69.1(4) . . ? C69 C70 H70A 126.0 . . ? C71 C70 H70A 126.0 . . ? Fe3 C70 H70A 126.0 . . ? C72 C71 C70 108.4(6) . . ? C72 C71 Fe3 71.2(4) . . ? C70 C71 Fe3 69.1(4) . . ? C72 C71 H71A 125.8 . . ? C70 C71 H71A 125.8 . . ? Fe3 C71 H71A 125.8 . . ? C71 C72 C68 109.0(6) . . ? C71 C72 Fe3 68.3(4) . . ? C68 C72 Fe3 71.6(4) . . ? C71 C72 H72A 125.5 . . ? C68 C72 H72A 125.5 . . ? Fe3 C72 H72A 125.5 . . ? C74 C73 N6 126.2(7) . . ? C74 C73 C77 106.4(7) . . ? N6 C73 C77 127.4(6) . . ? C74 C73 Fe3 67.6(4) . . ? N6 C73 Fe3 128.6(5) . . ? C77 C73 Fe3 68.4(4) . . ? C74 C73 Y3 121.4(5) . . ? N6 C73 Y3 47.3(3) . . ? C77 C73 Y3 107.0(4) . . ? Fe3 C73 Y3 82.1(2) . . ? C73 C74 C75 109.2(7) . . ? C73 C74 Fe3 72.4(4) . . ? C75 C74 Fe3 69.8(5) . . ? C73 C74 H74A 125.4 . . ? C75 C74 H74A 125.4 . . ? Fe3 C74 H74A 125.4 . . ? C76 C75 C74 106.5(7) . . ? C76 C75 Fe3 69.5(4) . . ? C74 C75 Fe3 69.1(4) . . ? C76 C75 H75A 126.7 . . ? C74 C75 H75A 126.7 . . ? Fe3 C75 H75A 126.7 . . ? C77 C76 C75 109.6(7) . . ? C77 C76 Fe3 71.2(4) . . ? C75 C76 Fe3 69.9(4) . . ? C77 C76 H76A 125.2 . . ? C75 C76 H76A 125.2 . . ? Fe3 C76 H76A 125.2 . . ? C76 C77 C73 108.2(7) . . ? C76 C77 Fe3 69.2(4) . . ? C73 C77 Fe3 70.8(4) . . ? C76 C77 H77A 125.9 . . ? C73 C77 H77A 125.9 . . ? Fe3 C77 H77A 125.9 . . ? C34 C78 C35 114.8(10) . . ? C34 C78 C33 113.9(11) . . ? C35 C78 C33 105.1(10) . . ? C34 C78 Si4 110.0(8) . . ? C35 C78 Si4 108.8(8) . . ? C33 C78 Si4 103.4(8) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.472 _refine_diff_density_min -1.676 _refine_diff_density_rms 0.166 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.250 0.250 0.500 1322 298 ' ' 2 0.750 0.250 0.000 1322 301 ' ' 3 0.250 0.750 0.000 1322 301 ' ' 4 0.750 0.750 0.500 1322 298 ' ' _platon_squeeze_details ; ; #===END