# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Thoreson, Kristen' _publ_contact_author_email kristopher.mcneill@env.ethz.ch _publ_section_title ; Modeling environmental dechlorination by zero-valent iron: Reaction of an iron(0) model complex with chlorinated alkenes ; loop_ _publ_author_name K.Thoreson K.McNeill # Attachment '- Feacet.cif' data_09179m _database_code_depnum_ccdc_archive 'CCDC 783724' #TrackingRef '- Feacet.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 09179m _chemical_melting_point ? _chemical_formula_moiety 'C21 H47 F3 Fe P5 Si, Cl' _chemical_formula_sum 'C21 H47 Cl F3 Fe P5 Si' _chemical_formula_weight 630.83 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' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 '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 monoclinic _symmetry_space_group_name_H-M Cc 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' _cell_length_a 16.193(2) _cell_length_b 12.7858(18) _cell_length_c 31.398(5) _cell_angle_alpha 90.00 _cell_angle_beta 104.475(2) _cell_angle_gamma 90.00 _cell_volume 6294.2(15) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10485 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 27.45 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.331 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2656 _exptl_absorpt_coefficient_mu 0.884 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.888223 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS, R. BLESSING, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART Platform CCD' _diffrn_measurement_method 'area detector, omega scans per phi' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32272 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_sigmaI/netI 0.0754 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 25.10 _reflns_number_total 10842 _reflns_number_gt 8686 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker' _computing_cell_refinement 'SAINT, Bruker' _computing_data_reduction 'SAINT, Bruker' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1104P)^2^+13.6786P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.50(3) _refine_ls_number_reflns 10842 _refine_ls_number_parameters 623 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0849 _refine_ls_R_factor_gt 0.0633 _refine_ls_wR_factor_ref 0.1778 _refine_ls_wR_factor_gt 0.1654 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.005 _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 Fe1 Fe 0.03645(6) -0.07263(8) 0.32613(4) 0.0199(3) Uani 1 1 d . . . Fe1B Fe 0.49408(6) 0.08927(8) 0.56706(4) 0.0190(3) Uani 1 1 d . . . P1 P -0.05825(13) 0.02965(16) 0.27735(7) 0.0240(5) Uani 1 1 d . . . P1B P 0.60139(13) -0.01302(16) 0.60725(7) 0.0262(5) Uani 1 1 d . . . P2 P 0.02024(14) 0.02784(16) 0.38241(7) 0.0275(5) Uani 1 1 d . . . P2B P 0.39686(12) -0.00648(15) 0.58950(7) 0.0241(5) Uani 1 1 d . . . P3 P 0.14547(12) 0.02243(15) 0.31549(7) 0.0222(5) Uani 1 1 d . . . P3B P 0.48877(14) -0.01057(16) 0.50764(7) 0.0270(5) Uani 1 1 d . . . P4 P 0.06226(13) -0.20403(16) 0.28199(7) 0.0246(5) Uani 1 1 d . . . P4B P 0.57370(13) 0.22244(16) 0.55124(7) 0.0261(5) Uani 1 1 d . . . P5 P -0.05530(13) -0.20467(16) 0.32961(7) 0.0249(5) Uani 1 1 d . . . P5B P 0.48985(14) 0.22049(16) 0.61577(7) 0.0270(5) Uani 1 1 d . . . Si1 Si 0.04238(15) 0.21950(16) 0.32601(8) 0.0260(5) Uani 1 1 d . . . Si1B Si 0.48910(14) -0.20301(16) 0.56721(8) 0.0240(5) Uani 1 1 d . . . F1 F 0.3024(4) -0.2634(7) 0.4135(2) 0.078(2) Uani 1 1 d . . . F1B F 0.2941(6) 0.3795(5) 0.4816(4) 0.162(6) Uani 1 1 d . . . F2 F 0.2505(4) -0.2257(6) 0.4662(2) 0.076(2) Uani 1 1 d . . . F2B F 0.2094(5) 0.2732(9) 0.4899(4) 0.120(4) Uani 1 1 d . . . F3 F 0.2066(5) -0.3621(5) 0.4308(3) 0.090(3) Uani 1 1 d . . . F3B F 0.2602(6) 0.2467(8) 0.4397(3) 0.112(3) Uani 1 1 d . . . C1 C -0.0257(5) 0.1678(6) 0.2743(3) 0.0280(19) Uani 1 1 d . . . H1A H 0.0047 0.1740 0.2515 0.034 Uiso 1 1 calc R . . H1B H -0.0765 0.2107 0.2658 0.034 Uiso 1 1 calc R . . C1B C 0.5745(5) -0.1505(6) 0.6138(3) 0.0275(19) Uani 1 1 d . . . H1BA H 0.5561 -0.1577 0.6408 0.033 Uiso 1 1 calc R . . H1BB H 0.6255 -0.1926 0.6168 0.033 Uiso 1 1 calc R . . C2 C -0.0014(6) 0.1677(6) 0.3725(3) 0.035(2) Uani 1 1 d . . . H2A H 0.0240 0.2062 0.3992 0.043 Uiso 1 1 calc R . . H2B H -0.0625 0.1793 0.3655 0.043 Uiso 1 1 calc R . . C2B C 0.3857(5) -0.1436(6) 0.5727(3) 0.030(2) Uani 1 1 d . . . H2BA H 0.3437 -0.1490 0.5447 0.036 Uiso 1 1 calc R . . H2BB H 0.3648 -0.1832 0.5942 0.036 Uiso 1 1 calc R . . C3 C 0.1486(5) 0.1622(6) 0.3307(3) 0.032(2) Uani 1 1 d . . . H3A H 0.1823 0.1700 0.3607 0.039 Uiso 1 1 calc R . . H3B H 0.1769 0.2009 0.3119 0.039 Uiso 1 1 calc R . . C3B C 0.5130(6) -0.1511(6) 0.5158(3) 0.030(2) Uani 1 1 d . . . H3BA H 0.5729 -0.1624 0.5173 0.036 Uiso 1 1 calc R . . H3BB H 0.4799 -0.1897 0.4907 0.036 Uiso 1 1 calc R . . C4 C 0.0477(6) 0.3691(6) 0.3272(3) 0.036(2) Uani 1 1 d . . . C4B C 0.4859(5) -0.3508(6) 0.5662(3) 0.0259(18) Uani 1 1 d . . . C5 C 0.1209(7) 0.4022(8) 0.3640(4) 0.054(3) Uani 1 1 d . . . H5A H 0.1192 0.4766 0.3678 0.080 Uiso 1 1 calc R . . H5B H 0.1736 0.3831 0.3573 0.080 Uiso 1 1 calc R . . H5C H 0.1170 0.3680 0.3907 0.080 Uiso 1 1 calc R . . C5B C 0.4099(6) -0.3860(7) 0.5300(3) 0.043(3) Uani 1 1 d . . . H5BA H 0.4015 -0.4598 0.5326 0.065 Uiso 1 1 calc R . . H5BB H 0.4205 -0.3713 0.5019 0.065 Uiso 1 1 calc R . . H5BC H 0.3598 -0.3492 0.5327 0.065 Uiso 1 1 calc R . . C6 C -0.0364(6) 0.4095(7) 0.3340(4) 0.040(2) Uani 1 1 d . . . H6A H -0.0384 0.4842 0.3310 0.060 Uiso 1 1 calc R . . H6B H -0.0410 0.3907 0.3629 0.060 Uiso 1 1 calc R . . H6C H -0.0828 0.3790 0.3124 0.060 Uiso 1 1 calc R . . C6B C 0.5695(6) -0.3918(7) 0.5567(4) 0.044(3) Uani 1 1 d . . . H6BA H 0.5666 -0.4665 0.5536 0.065 Uiso 1 1 calc R . . H6BB H 0.6169 -0.3732 0.5805 0.065 Uiso 1 1 calc R . . H6BC H 0.5766 -0.3610 0.5299 0.065 Uiso 1 1 calc R . . C7 C 0.0568(8) 0.4081(7) 0.2822(4) 0.049(3) Uani 1 1 d . . . H7A H 0.0583 0.4831 0.2822 0.073 Uiso 1 1 calc R . . H7B H 0.0091 0.3842 0.2596 0.073 Uiso 1 1 calc R . . H7C H 0.1086 0.3813 0.2769 0.073 Uiso 1 1 calc R . . C7B C 0.4772(7) -0.3930(7) 0.6092(3) 0.041(2) Uani 1 1 d . . . H7BA H 0.4683 -0.4672 0.6068 0.062 Uiso 1 1 calc R . . H7BB H 0.4294 -0.3604 0.6168 0.062 Uiso 1 1 calc R . . H7BC H 0.5282 -0.3784 0.6316 0.062 Uiso 1 1 calc R . . C8 C -0.1634(5) 0.0511(7) 0.2885(3) 0.043(2) Uani 1 1 d . . . H8A H -0.2062 0.0146 0.2670 0.064 Uiso 1 1 calc R . . H8B H -0.1761 0.1246 0.2870 0.064 Uiso 1 1 calc R . . H8C H -0.1626 0.0253 0.3173 0.064 Uiso 1 1 calc R . . C8B C 0.6949(6) -0.0302(8) 0.5863(4) 0.045(3) Uani 1 1 d . . . H8BA H 0.6803 -0.0713 0.5599 0.068 Uiso 1 1 calc R . . H8BB H 0.7385 -0.0654 0.6079 0.068 Uiso 1 1 calc R . . H8BC H 0.7155 0.0369 0.5799 0.068 Uiso 1 1 calc R . . C9 C -0.0924(6) -0.0020(7) 0.2187(3) 0.041(2) Uani 1 1 d . . . H9A H -0.1312 0.0507 0.2038 0.062 Uiso 1 1 calc R . . H9B H -0.1203 -0.0688 0.2150 0.062 Uiso 1 1 calc R . . H9C H -0.0435 -0.0044 0.2066 0.062 Uiso 1 1 calc R . . C9B C 0.6580(6) 0.0154(7) 0.6645(3) 0.046(3) Uani 1 1 d . . . H9BA H 0.6858 0.0821 0.6659 0.070 Uiso 1 1 calc R . . H9BB H 0.6997 -0.0380 0.6751 0.070 Uiso 1 1 calc R . . H9BC H 0.6179 0.0171 0.6824 0.070 Uiso 1 1 calc R . . C10 C 0.1128(7) 0.0323(7) 0.4300(3) 0.043(2) Uani 1 1 d . . . H10A H 0.1049 0.0869 0.4496 0.064 Uiso 1 1 calc R . . H10B H 0.1633 0.0461 0.4202 0.064 Uiso 1 1 calc R . . H10C H 0.1186 -0.0336 0.4450 0.064 Uiso 1 1 calc R . . C10B C 0.4109(6) -0.0134(7) 0.6487(3) 0.039(2) Uani 1 1 d . . . H10D H 0.3894 -0.0790 0.6562 0.058 Uiso 1 1 calc R . . H10E H 0.3803 0.0429 0.6580 0.058 Uiso 1 1 calc R . . H10F H 0.4704 -0.0077 0.6632 0.058 Uiso 1 1 calc R . . C11 C -0.0626(7) -0.0072(7) 0.4093(3) 0.044(3) Uani 1 1 d . . . H11A H -0.0660 0.0451 0.4308 0.067 Uiso 1 1 calc R . . H11B H -0.0494 -0.0736 0.4237 0.067 Uiso 1 1 calc R . . H11C H -0.1163 -0.0116 0.3879 0.067 Uiso 1 1 calc R . . C11B C 0.2876(6) 0.0360(7) 0.5731(4) 0.046(3) Uani 1 1 d . . . H11D H 0.2536 -0.0066 0.5873 0.069 Uiso 1 1 calc R . . H11E H 0.2670 0.0295 0.5417 0.069 Uiso 1 1 calc R . . H11F H 0.2840 0.1078 0.5814 0.069 Uiso 1 1 calc R . . C12 C 0.2527(5) -0.0200(7) 0.3434(3) 0.036(2) Uani 1 1 d . . . H12A H 0.2936 0.0280 0.3370 0.054 Uiso 1 1 calc R . . H12B H 0.2627 -0.0886 0.3333 0.054 Uiso 1 1 calc R . . H12C H 0.2583 -0.0218 0.3746 0.054 Uiso 1 1 calc R . . C12B C 0.3871(7) -0.0148(8) 0.4672(3) 0.052(3) Uani 1 1 d . . . H12D H 0.3896 -0.0654 0.4449 0.079 Uiso 1 1 calc R . . H12E H 0.3746 0.0529 0.4538 0.079 Uiso 1 1 calc R . . H12F H 0.3431 -0.0341 0.4812 0.079 Uiso 1 1 calc R . . C13 C 0.1562(5) 0.0304(7) 0.2590(3) 0.0313(19) Uani 1 1 d . . . H13A H 0.1996 0.0802 0.2575 0.047 Uiso 1 1 calc R . . H13B H 0.1029 0.0520 0.2399 0.047 Uiso 1 1 calc R . . H13C H 0.1715 -0.0370 0.2499 0.047 Uiso 1 1 calc R . . C13B C 0.5541(8) 0.0257(7) 0.4712(3) 0.050(3) Uani 1 1 d . . . H13D H 0.5551 -0.0306 0.4511 0.075 Uiso 1 1 calc R . . H13E H 0.6111 0.0399 0.4881 0.075 Uiso 1 1 calc R . . H13F H 0.5310 0.0871 0.4550 0.075 Uiso 1 1 calc R . . C14 C 0.0017(6) -0.2999(6) 0.3035(3) 0.032(2) Uani 1 1 d . . . H14A H 0.0377 -0.3466 0.3246 0.038 Uiso 1 1 calc R . . H14B H -0.0363 -0.3401 0.2806 0.038 Uiso 1 1 calc R . . C14B C 0.5349(6) 0.3185(7) 0.5850(3) 0.0310(19) Uani 1 1 d . . . H14C H 0.4919 0.3648 0.5676 0.037 Uiso 1 1 calc R . . H14D H 0.5806 0.3589 0.6036 0.037 Uiso 1 1 calc R . . C15 C -0.0651(6) -0.2657(7) 0.3811(3) 0.040(2) Uani 1 1 d . . . H15A H -0.0776 -0.3387 0.3762 0.059 Uiso 1 1 calc R . . H15B H -0.1103 -0.2325 0.3909 0.059 Uiso 1 1 calc R . . H15C H -0.0124 -0.2577 0.4032 0.059 Uiso 1 1 calc R . . C15B C 0.3903(6) 0.2773(7) 0.6215(3) 0.036(2) Uani 1 1 d . . . H15D H 0.3993 0.3494 0.6299 0.054 Uiso 1 1 calc R . . H15E H 0.3708 0.2400 0.6437 0.054 Uiso 1 1 calc R . . H15F H 0.3482 0.2724 0.5940 0.054 Uiso 1 1 calc R . . C16 C -0.1658(5) -0.2167(7) 0.2977(3) 0.037(2) Uani 1 1 d . . . H16A H -0.1849 -0.2873 0.2993 0.055 Uiso 1 1 calc R . . H16B H -0.1695 -0.1990 0.2675 0.055 Uiso 1 1 calc R . . H16C H -0.2011 -0.1701 0.3093 0.055 Uiso 1 1 calc R . . C16B C 0.5545(6) 0.2350(7) 0.6712(3) 0.042(2) Uani 1 1 d . . . H16D H 0.5496 0.3052 0.6811 0.064 Uiso 1 1 calc R . . H16E H 0.6131 0.2207 0.6719 0.064 Uiso 1 1 calc R . . H16F H 0.5355 0.1868 0.6902 0.064 Uiso 1 1 calc R . . C17 C 0.1687(5) -0.2619(6) 0.2891(3) 0.033(2) Uani 1 1 d . . . H17A H 0.1637 -0.3365 0.2865 0.049 Uiso 1 1 calc R . . H17B H 0.2036 -0.2441 0.3176 0.049 Uiso 1 1 calc R . . H17C H 0.1944 -0.2352 0.2669 0.049 Uiso 1 1 calc R . . C17B C 0.6876(5) 0.2355(8) 0.5684(3) 0.045(2) Uani 1 1 d . . . H17D H 0.7029 0.3077 0.5669 0.067 Uiso 1 1 calc R . . H17E H 0.7132 0.1947 0.5495 0.067 Uiso 1 1 calc R . . H17F H 0.7075 0.2112 0.5982 0.067 Uiso 1 1 calc R . . C18 C 0.0228(6) -0.2192(8) 0.2235(3) 0.042(2) Uani 1 1 d . . . H18A H 0.0315 -0.2900 0.2154 0.063 Uiso 1 1 calc R . . H18B H 0.0528 -0.1724 0.2087 0.063 Uiso 1 1 calc R . . H18C H -0.0371 -0.2032 0.2152 0.063 Uiso 1 1 calc R . . C18B C 0.5526(6) 0.2867(7) 0.4978(3) 0.038(2) Uani 1 1 d . . . H18D H 0.5717 0.3580 0.5016 0.058 Uiso 1 1 calc R . . H18E H 0.4925 0.2853 0.4843 0.058 Uiso 1 1 calc R . . H18F H 0.5825 0.2508 0.4793 0.058 Uiso 1 1 calc R . . C19 C 0.1133(5) -0.1530(6) 0.3694(3) 0.0253(18) Uani 1 1 d . . . C19B C 0.4036(5) 0.1682(6) 0.5308(3) 0.0243(18) Uani 1 1 d . . . C20 C 0.1633(5) -0.2062(6) 0.3965(3) 0.031(2) Uani 1 1 d . . . C20B C 0.3489(5) 0.2209(7) 0.5076(3) 0.031(2) Uani 1 1 d . . . C21 C 0.2272(5) -0.2671(8) 0.4249(3) 0.041(2) Uani 1 1 d . . . C21B C 0.2826(6) 0.2810(7) 0.4813(3) 0.038(2) Uani 1 1 d . . . Cl1 Cl 0.27751(18) -0.17762(19) 0.20372(9) 0.0299(7) Uani 0.742(4) 1 d P A 1 Cl1B Cl 0.79081(16) 0.26265(18) 0.68105(9) 0.0284(7) Uani 0.742(4) 1 d P A 1 Cl1' Cl -0.1436(4) -0.4562(6) 0.2475(2) 0.0230(19) Uani 0.258(4) 1 d P A 2 ClB' Cl 0.6738(5) 0.4699(6) 0.6544(2) 0.028(2) Uani 0.258(4) 1 d P A 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 Fe1 0.0228(6) 0.0177(6) 0.0201(6) 0.0002(4) 0.0070(5) 0.0011(4) Fe1B 0.0196(5) 0.0170(6) 0.0212(6) -0.0003(5) 0.0063(5) -0.0011(5) P1 0.0238(10) 0.0196(10) 0.0283(12) 0.0024(9) 0.0058(9) 0.0017(8) P1B 0.0232(10) 0.0227(11) 0.0310(12) 0.0022(9) 0.0035(9) -0.0010(9) P2 0.0416(13) 0.0192(11) 0.0253(12) -0.0009(9) 0.0153(10) -0.0012(9) P2B 0.0241(10) 0.0164(10) 0.0351(13) 0.0002(9) 0.0138(9) -0.0014(8) P3 0.0204(10) 0.0194(10) 0.0278(11) 0.0018(8) 0.0077(8) 0.0006(8) P3B 0.0396(12) 0.0194(11) 0.0230(11) -0.0007(9) 0.0094(9) 0.0009(9) P4 0.0298(11) 0.0198(10) 0.0255(12) -0.0004(8) 0.0092(9) 0.0006(9) P4B 0.0308(12) 0.0240(11) 0.0247(11) 0.0008(9) 0.0093(9) -0.0047(9) P5 0.0282(11) 0.0220(10) 0.0265(12) -0.0001(9) 0.0102(9) -0.0032(9) P5B 0.0380(12) 0.0204(11) 0.0254(12) -0.0032(8) 0.0131(9) -0.0029(9) Si1 0.0351(13) 0.0147(10) 0.0312(13) -0.0007(10) 0.0140(10) 0.0018(10) Si1B 0.0270(11) 0.0168(10) 0.0301(13) -0.0007(10) 0.0106(10) 0.0023(10) F1 0.047(4) 0.113(6) 0.070(5) 0.031(4) 0.010(3) 0.035(4) F1B 0.122(7) 0.024(4) 0.264(14) 0.025(6) -0.096(8) 0.002(4) F2 0.072(5) 0.105(6) 0.041(4) 0.008(4) -0.009(3) 0.017(4) F2B 0.055(5) 0.161(9) 0.148(8) 0.047(7) 0.034(5) 0.050(5) F3 0.085(5) 0.036(4) 0.135(7) 0.042(4) 0.002(5) -0.001(3) F3B 0.125(7) 0.127(7) 0.057(5) -0.010(5) -0.025(5) 0.056(6) C1 0.034(5) 0.015(4) 0.034(5) 0.005(3) 0.007(4) 0.004(3) C1B 0.021(4) 0.022(4) 0.040(5) 0.005(4) 0.009(4) 0.002(3) C2 0.056(6) 0.019(4) 0.037(5) -0.006(4) 0.023(4) 0.001(4) C2B 0.026(4) 0.020(4) 0.048(6) -0.003(4) 0.016(4) -0.002(3) C3 0.028(4) 0.019(4) 0.052(6) 0.003(4) 0.014(4) 0.003(3) C3B 0.040(5) 0.025(4) 0.026(5) -0.006(4) 0.010(4) -0.001(4) C4 0.060(6) 0.014(4) 0.040(5) 0.000(4) 0.024(5) 0.007(4) C4B 0.030(4) 0.015(4) 0.033(5) -0.006(3) 0.008(4) 0.000(3) C5 0.075(8) 0.026(5) 0.062(8) -0.010(5) 0.021(6) -0.008(5) C5B 0.051(6) 0.021(5) 0.052(7) -0.003(4) 0.002(5) -0.003(4) C6 0.056(6) 0.018(4) 0.054(7) 0.006(4) 0.029(5) 0.009(4) C6B 0.055(6) 0.019(4) 0.061(7) 0.006(4) 0.023(5) -0.003(4) C7 0.081(8) 0.018(4) 0.058(7) 0.003(4) 0.039(6) 0.008(5) C7B 0.059(6) 0.028(5) 0.045(6) 0.003(4) 0.028(5) 0.006(4) C8 0.030(5) 0.030(5) 0.064(7) 0.018(5) 0.005(4) 0.011(4) C8B 0.033(5) 0.031(5) 0.074(8) 0.017(5) 0.020(5) 0.003(4) C9 0.050(6) 0.025(5) 0.040(6) 0.004(4) -0.005(4) -0.001(4) C9B 0.054(6) 0.028(5) 0.041(6) -0.003(4) -0.020(5) -0.001(4) C10 0.073(7) 0.027(5) 0.030(5) -0.003(4) 0.018(5) -0.004(5) C10B 0.056(6) 0.030(5) 0.038(6) -0.005(4) 0.027(5) -0.010(4) C11 0.075(7) 0.020(5) 0.056(6) 0.002(4) 0.049(6) 0.002(5) C11B 0.040(5) 0.024(5) 0.079(8) 0.004(5) 0.026(5) -0.003(4) C12 0.018(4) 0.033(5) 0.055(6) 0.007(4) 0.007(4) -0.001(3) C12B 0.087(8) 0.031(5) 0.026(5) -0.007(4) -0.011(5) 0.016(5) C13 0.040(5) 0.024(4) 0.034(5) -0.001(4) 0.015(4) -0.002(4) C13B 0.093(8) 0.024(5) 0.042(6) 0.001(4) 0.034(6) -0.004(5) C14 0.034(5) 0.019(4) 0.043(5) -0.009(4) 0.012(4) 0.000(4) C14B 0.043(5) 0.028(4) 0.028(5) -0.010(4) 0.020(4) -0.011(4) C15 0.058(6) 0.034(5) 0.031(5) 0.006(4) 0.020(5) -0.018(4) C15B 0.047(5) 0.021(4) 0.046(6) -0.003(4) 0.024(4) 0.000(4) C16 0.025(4) 0.021(4) 0.062(7) -0.003(4) 0.006(4) -0.002(3) C16B 0.061(6) 0.026(5) 0.041(6) -0.005(4) 0.014(5) -0.003(4) C17 0.037(5) 0.020(4) 0.046(6) -0.010(4) 0.020(4) -0.004(4) C17B 0.035(5) 0.042(6) 0.057(7) 0.008(5) 0.011(5) -0.002(4) C18 0.055(6) 0.044(6) 0.028(5) -0.007(4) 0.013(4) 0.006(5) C18B 0.040(5) 0.032(5) 0.045(6) 0.005(4) 0.012(4) -0.006(4) C19 0.032(5) 0.015(4) 0.029(5) -0.001(3) 0.009(4) -0.008(3) C19B 0.027(4) 0.013(4) 0.034(5) -0.005(3) 0.009(4) -0.003(3) C20 0.035(5) 0.022(4) 0.036(5) 0.001(4) 0.008(4) -0.006(4) C20B 0.030(4) 0.027(4) 0.041(5) 0.004(4) 0.014(4) -0.001(4) C21 0.024(5) 0.051(6) 0.039(6) 0.006(4) -0.006(4) 0.002(4) C21B 0.028(5) 0.036(5) 0.042(6) 0.009(4) -0.004(4) 0.008(4) Cl1 0.0423(16) 0.0217(13) 0.0374(17) 0.0095(11) 0.0321(13) 0.0078(12) Cl1B 0.0299(14) 0.0145(12) 0.0315(15) 0.0018(10) -0.0095(11) -0.0075(10) Cl1' 0.022(4) 0.030(4) 0.015(4) 0.002(3) 0.002(3) -0.001(3) ClB' 0.022(4) 0.035(4) 0.021(4) 0.005(3) -0.005(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 Fe1 C19 1.899(8) . ? Fe1 P3 2.236(2) . ? Fe1 P2 2.252(2) . ? Fe1 P5 2.270(2) . ? Fe1 P4 2.282(2) . ? Fe1 P1 2.288(2) . ? Fe1B C19B 1.905(8) . ? Fe1B P3B 2.244(2) . ? Fe1B P2B 2.242(2) . ? Fe1B P4B 2.265(2) . ? Fe1B P5B 2.283(2) . ? Fe1B P1B 2.286(2) . ? P1 C9 1.830(9) . ? P1 C8 1.842(9) . ? P1 C1 1.853(8) . ? P1B C8B 1.809(9) . ? P1B C1B 1.836(8) . ? P1B C9B 1.838(9) . ? P2 C11 1.811(9) . ? P2 C10 1.833(10) . ? P2 C2 1.833(9) . ? P2B C11B 1.799(9) . ? P2B C10B 1.818(9) . ? P2B C2B 1.827(8) . ? P3 C12 1.821(8) . ? P3 C13 1.827(8) . ? P3 C3 1.847(8) . ? P3B C13B 1.803(10) . ? P3B C12B 1.813(10) . ? P3B C3B 1.843(9) . ? P4 C18 1.797(9) . ? P4 C14 1.804(9) . ? P4 C17 1.838(8) . ? P4 P5 2.698(3) . ? P4B C17B 1.795(9) . ? P4B C18B 1.822(9) . ? P4B C14B 1.832(8) . ? P5 C16 1.826(8) . ? P5 C15 1.837(8) . ? P5 C14 1.840(9) . ? P5B C16B 1.803(9) . ? P5B C15B 1.818(9) . ? P5B C14B 1.842(9) . ? Si1 C1 1.842(9) . ? Si1 C3 1.841(8) . ? Si1 C2 1.896(9) . ? Si1 C4 1.915(8) . ? Si1B C1B 1.869(9) . ? Si1B C3B 1.873(9) . ? Si1B C2B 1.885(8) . ? Si1B C4B 1.891(8) . ? F1 C21 1.353(11) . ? F1B C21B 1.273(11) . ? F2 C21 1.362(11) . ? F2B C21B 1.284(12) . ? F3 C21 1.284(12) . ? F3B C21B 1.338(12) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2B H2BA 0.9700 . ? C2B H2BB 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3B H3BA 0.9700 . ? C3B H3BB 0.9700 . ? C4 C5 1.497(14) . ? C4 C6 1.521(12) . ? C4 C7 1.537(14) . ? C4B C7B 1.492(13) . ? C4B C5B 1.518(12) . ? C4B C6B 1.549(12) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C5B H5BA 0.9600 . ? C5B H5BB 0.9600 . ? C5B H5BC 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C6B H6BA 0.9600 . ? C6B H6BB 0.9600 . ? C6B H6BC 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C7B H7BA 0.9600 . ? C7B H7BB 0.9600 . ? C7B H7BC 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C8B H8BA 0.9600 . ? C8B H8BB 0.9600 . ? C8B H8BC 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C9B H9BA 0.9600 . ? C9B H9BB 0.9600 . ? C9B H9BC 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C10B H10D 0.9600 . ? C10B H10E 0.9600 . ? C10B H10F 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C11B H11D 0.9600 . ? C11B H11E 0.9600 . ? C11B H11F 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C12B H12D 0.9600 . ? C12B H12E 0.9600 . ? C12B H12F 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C13B H13D 0.9600 . ? C13B H13E 0.9600 . ? C13B H13F 0.9600 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14B H14C 0.9700 . ? C14B H14D 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C15B H15D 0.9600 . ? C15B H15E 0.9600 . ? C15B H15F 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C16B H16D 0.9600 . ? C16B H16E 0.9600 . ? C16B H16F 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C17B H17D 0.9600 . ? C17B H17E 0.9600 . ? C17B H17F 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C18B H18D 0.9600 . ? C18B H18E 0.9600 . ? C18B H18F 0.9600 . ? C19 C20 1.224(11) . ? C19B C20B 1.202(12) . ? C20 C21 1.417(12) . ? C20B C21B 1.409(12) . ? 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 C19 Fe1 P3 90.0(2) . . ? C19 Fe1 P2 86.1(3) . . ? P3 Fe1 P2 93.35(9) . . ? C19 Fe1 P5 83.3(2) . . ? P3 Fe1 P5 164.21(9) . . ? P2 Fe1 P5 100.40(9) . . ? C19 Fe1 P4 81.3(3) . . ? P3 Fe1 P4 92.19(9) . . ? P2 Fe1 P4 166.23(9) . . ? P5 Fe1 P4 72.72(8) . . ? C19 Fe1 P1 176.6(3) . . ? P3 Fe1 P1 90.65(8) . . ? P2 Fe1 P1 90.52(9) . . ? P5 Fe1 P1 96.90(8) . . ? P4 Fe1 P1 102.01(9) . . ? C19B Fe1B P3B 86.6(2) . . ? C19B Fe1B P2B 88.9(3) . . ? P3B Fe1B P2B 93.82(9) . . ? C19B Fe1B P4B 82.3(2) . . ? P3B Fe1B P4B 98.68(9) . . ? P2B Fe1B P4B 164.23(9) . . ? C19B Fe1B P5B 82.2(2) . . ? P3B Fe1B P5B 166.81(9) . . ? P2B Fe1B P5B 92.85(9) . . ? P4B Fe1B P5B 73.05(9) . . ? C19B Fe1B P1B 176.5(2) . . ? P3B Fe1B P1B 89.96(9) . . ? P2B Fe1B P1B 90.61(8) . . ? P4B Fe1B P1B 98.94(9) . . ? P5B Fe1B P1B 101.33(9) . . ? C9 P1 C8 99.4(5) . . ? C9 P1 C1 100.2(4) . . ? C8 P1 C1 99.0(4) . . ? C9 P1 Fe1 122.0(3) . . ? C8 P1 Fe1 117.0(3) . . ? C1 P1 Fe1 115.3(3) . . ? C8B P1B C1B 99.7(4) . . ? C8B P1B C9B 97.0(5) . . ? C1B P1B C9B 98.8(4) . . ? C8B P1B Fe1B 117.3(3) . . ? C1B P1B Fe1B 116.2(3) . . ? C9B P1B Fe1B 123.4(3) . . ? C11 P2 C10 100.2(5) . . ? C11 P2 C2 100.8(4) . . ? C10 P2 C2 100.9(4) . . ? C11 P2 Fe1 118.1(3) . . ? C10 P2 Fe1 115.2(3) . . ? C2 P2 Fe1 118.6(3) . . ? C11B P2B C10B 99.8(5) . . ? C11B P2B C2B 100.8(4) . . ? C10B P2B C2B 103.1(4) . . ? C11B P2B Fe1B 117.5(3) . . ? C10B P2B Fe1B 115.5(3) . . ? C2B P2B Fe1B 117.4(3) . . ? C12 P3 C13 100.0(4) . . ? C12 P3 C3 101.7(4) . . ? C13 P3 C3 101.2(4) . . ? C12 P3 Fe1 117.4(3) . . ? C13 P3 Fe1 116.4(3) . . ? C3 P3 Fe1 117.3(3) . . ? C13B P3B C12B 97.9(5) . . ? C13B P3B C3B 101.6(4) . . ? C12B P3B C3B 101.2(4) . . ? C13B P3B Fe1B 118.4(3) . . ? C12B P3B Fe1B 116.0(3) . . ? C3B P3B Fe1B 118.4(3) . . ? C18 P4 C14 102.8(5) . . ? C18 P4 C17 99.4(4) . . ? C14 P4 C17 105.2(4) . . ? C18 P4 Fe1 128.8(3) . . ? C14 P4 Fe1 94.2(3) . . ? C17 P4 Fe1 122.1(3) . . ? C18 P4 P5 116.4(3) . . ? C14 P4 P5 42.7(3) . . ? C17 P4 P5 134.6(3) . . ? Fe1 P4 P5 53.43(7) . . ? C17B P4B C18B 100.2(5) . . ? C17B P4B C14B 103.8(5) . . ? C18B P4B C14B 102.6(4) . . ? C17B P4B Fe1B 127.1(3) . . ? C18B P4B Fe1B 123.7(3) . . ? C14B P4B Fe1B 94.6(3) . . ? C16 P5 C15 99.2(5) . . ? C16 P5 C14 103.4(4) . . ? C15 P5 C14 105.9(4) . . ? C16 P5 Fe1 126.8(3) . . ? C15 P5 Fe1 124.0(3) . . ? C14 P5 Fe1 93.6(3) . . ? C16 P5 P4 115.2(3) . . ? C15 P5 P4 135.8(3) . . ? C14 P5 P4 41.7(3) . . ? Fe1 P5 P4 53.85(7) . . ? C16B P5B C15B 100.3(5) . . ? C16B P5B C14B 103.1(4) . . ? C15B P5B C14B 104.9(4) . . ? C16B P5B Fe1B 128.0(3) . . ? C15B P5B Fe1B 122.4(3) . . ? C14B P5B Fe1B 93.8(3) . . ? C1 Si1 C3 105.6(4) . . ? C1 Si1 C2 107.3(4) . . ? C3 Si1 C2 108.7(4) . . ? C1 Si1 C4 112.9(4) . . ? C3 Si1 C4 111.1(4) . . ? C2 Si1 C4 111.0(4) . . ? C1B Si1B C3B 106.0(4) . . ? C1B Si1B C2B 106.5(4) . . ? C3B Si1B C2B 108.4(4) . . ? C1B Si1B C4B 112.6(4) . . ? C3B Si1B C4B 110.5(4) . . ? C2B Si1B C4B 112.5(4) . . ? Si1 C1 P1 114.4(4) . . ? Si1 C1 H1A 108.7 . . ? P1 C1 H1A 108.7 . . ? Si1 C1 H1B 108.7 . . ? P1 C1 H1B 108.7 . . ? H1A C1 H1B 107.6 . . ? P1B C1B Si1B 113.9(4) . . ? P1B C1B H1BA 108.8 . . ? Si1B C1B H1BA 108.8 . . ? P1B C1B H1BB 108.8 . . ? Si1B C1B H1BB 108.8 . . ? H1BA C1B H1BB 107.7 . . ? P2 C2 Si1 112.2(4) . . ? P2 C2 H2A 109.2 . . ? Si1 C2 H2A 109.2 . . ? P2 C2 H2B 109.2 . . ? Si1 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? P2B C2B Si1B 112.8(4) . . ? P2B C2B H2BA 109.0 . . ? Si1B C2B H2BA 109.0 . . ? P2B C2B H2BB 109.0 . . ? Si1B C2B H2BB 109.0 . . ? H2BA C2B H2BB 107.8 . . ? Si1 C3 P3 113.6(4) . . ? Si1 C3 H3A 108.9 . . ? P3 C3 H3A 108.9 . . ? Si1 C3 H3B 108.9 . . ? P3 C3 H3B 108.9 . . ? H3A C3 H3B 107.7 . . ? P3B C3B Si1B 112.5(4) . . ? P3B C3B H3BA 109.1 . . ? Si1B C3B H3BA 109.1 . . ? P3B C3B H3BB 109.1 . . ? Si1B C3B H3BB 109.1 . . ? H3BA C3B H3BB 107.8 . . ? C5 C4 C6 111.1(8) . . ? C5 C4 C7 112.3(9) . . ? C6 C4 C7 108.3(8) . . ? C5 C4 Si1 108.7(6) . . ? C6 C4 Si1 107.7(6) . . ? C7 C4 Si1 108.7(6) . . ? C7B C4B C5B 109.1(8) . . ? C7B C4B C6B 109.7(8) . . ? C5B C4B C6B 109.8(8) . . ? C7B C4B Si1B 110.8(6) . . ? C5B C4B Si1B 108.8(6) . . ? C6B C4B Si1B 108.6(6) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4B C5B H5BA 109.5 . . ? C4B C5B H5BB 109.5 . . ? H5BA C5B H5BB 109.5 . . ? C4B C5B H5BC 109.5 . . ? H5BA C5B H5BC 109.5 . . ? H5BB C5B H5BC 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4B C6B H6BA 109.5 . . ? C4B C6B H6BB 109.5 . . ? H6BA C6B H6BB 109.5 . . ? C4B C6B H6BC 109.5 . . ? H6BA C6B H6BC 109.5 . . ? H6BB C6B H6BC 109.5 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C4B C7B H7BA 109.5 . . ? C4B C7B H7BB 109.5 . . ? H7BA C7B H7BB 109.5 . . ? C4B C7B H7BC 109.5 . . ? H7BA C7B H7BC 109.5 . . ? H7BB C7B H7BC 109.5 . . ? P1 C8 H8A 109.5 . . ? P1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? P1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? P1B C8B H8BA 109.5 . . ? P1B C8B H8BB 109.5 . . ? H8BA C8B H8BB 109.5 . . ? P1B C8B H8BC 109.5 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 109.5 . . ? P1 C9 H9A 109.5 . . ? P1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? P1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? P1B C9B H9BA 109.5 . . ? P1B C9B H9BB 109.5 . . ? H9BA C9B H9BB 109.5 . . ? P1B C9B H9BC 109.5 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? P2 C10 H10A 109.5 . . ? P2 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? P2 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? P2B C10B H10D 109.5 . . ? P2B C10B H10E 109.5 . . ? H10D C10B H10E 109.5 . . ? P2B C10B H10F 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? P2 C11 H11A 109.5 . . ? P2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? P2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? P2B C11B H11D 109.5 . . ? P2B C11B H11E 109.5 . . ? H11D C11B H11E 109.5 . . ? P2B C11B H11F 109.5 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? P3 C12 H12A 109.5 . . ? P3 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? P3 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? P3B C12B H12D 109.5 . . ? P3B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? P3B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? P3 C13 H13A 109.5 . . ? P3 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? P3 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P3B C13B H13D 109.5 . . ? P3B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? P3B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? P4 C14 P5 95.6(4) . . ? P4 C14 H14A 112.6 . . ? P5 C14 H14A 112.6 . . ? P4 C14 H14B 112.6 . . ? P5 C14 H14B 112.6 . . ? H14A C14 H14B 110.1 . . ? P4B C14B P5B 94.9(4) . . ? P4B C14B H14C 112.8 . . ? P5B C14B H14C 112.8 . . ? P4B C14B H14D 112.8 . . ? P5B C14B H14D 112.8 . . ? H14C C14B H14D 110.2 . . ? P5 C15 H15A 109.5 . . ? P5 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? P5 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? P5B C15B H15D 109.5 . . ? P5B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? P5B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? P5 C16 H16A 109.5 . . ? P5 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? P5 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? P5B C16B H16D 109.5 . . ? P5B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? P5B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? P4 C17 H17A 109.5 . . ? P4 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? P4 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? P4B C17B H17D 109.5 . . ? P4B C17B H17E 109.5 . . ? H17D C17B H17E 109.5 . . ? P4B C17B H17F 109.5 . . ? H17D C17B H17F 109.5 . . ? H17E C17B H17F 109.5 . . ? P4 C18 H18A 109.5 . . ? P4 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? P4 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? P4B C18B H18D 109.5 . . ? P4B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? P4B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C20 C19 Fe1 178.5(8) . . ? C20B C19B Fe1B 177.3(8) . . ? C19 C20 C21 173.9(10) . . ? C19B C20B C21B 177.7(10) . . ? F3 C21 F1 110.7(9) . . ? F3 C21 F2 104.6(9) . . ? F1 C21 F2 100.6(7) . . ? F3 C21 C20 115.8(8) . . ? F1 C21 C20 112.2(8) . . ? F2 C21 C20 111.7(9) . . ? F1B C21B F2B 102.5(10) . . ? F1B C21B F3B 109.6(10) . . ? F2B C21B F3B 98.2(9) . . ? F1B C21B C20B 116.5(8) . . ? F2B C21B C20B 116.3(9) . . ? F3B C21B C20B 112.0(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C19 Fe1 P1 C9 -168(4) . . . . ? P3 Fe1 P1 C9 91.0(4) . . . . ? P2 Fe1 P1 C9 -175.6(4) . . . . ? P5 Fe1 P1 C9 -75.1(4) . . . . ? P4 Fe1 P1 C9 -1.4(4) . . . . ? C19 Fe1 P1 C8 -45(4) . . . . ? P3 Fe1 P1 C8 -146.6(4) . . . . ? P2 Fe1 P1 C8 -53.3(4) . . . . ? P5 Fe1 P1 C8 47.3(4) . . . . ? P4 Fe1 P1 C8 121.0(4) . . . . ? C19 Fe1 P1 C1 71(4) . . . . ? P3 Fe1 P1 C1 -30.8(3) . . . . ? P2 Fe1 P1 C1 62.6(3) . . . . ? P5 Fe1 P1 C1 163.1(3) . . . . ? P4 Fe1 P1 C1 -123.2(3) . . . . ? C19B Fe1B P1B C8B 66(4) . . . . ? P3B Fe1B P1B C8B 55.0(4) . . . . ? P2B Fe1B P1B C8B 148.8(4) . . . . ? P4B Fe1B P1B C8B -43.8(4) . . . . ? P5B Fe1B P1B C8B -118.2(4) . . . . ? C19B Fe1B P1B C1B -51(4) . . . . ? P3B Fe1B P1B C1B -62.7(3) . . . . ? P2B Fe1B P1B C1B 31.1(3) . . . . ? P4B Fe1B P1B C1B -161.5(3) . . . . ? P5B Fe1B P1B C1B 124.2(3) . . . . ? C19B Fe1B P1B C9B -173(4) . . . . ? P3B Fe1B P1B C9B 175.3(4) . . . . ? P2B Fe1B P1B C9B -90.9(4) . . . . ? P4B Fe1B P1B C9B 76.5(4) . . . . ? P5B Fe1B P1B C9B 2.2(4) . . . . ? C19 Fe1 P2 C11 -89.6(5) . . . . ? P3 Fe1 P2 C11 -179.4(4) . . . . ? P5 Fe1 P2 C11 -7.2(4) . . . . ? P4 Fe1 P2 C11 -65.8(6) . . . . ? P1 Fe1 P2 C11 89.9(4) . . . . ? C19 Fe1 P2 C10 28.6(4) . . . . ? P3 Fe1 P2 C10 -61.2(4) . . . . ? P5 Fe1 P2 C10 111.0(3) . . . . ? P4 Fe1 P2 C10 52.3(6) . . . . ? P1 Fe1 P2 C10 -151.9(4) . . . . ? C19 Fe1 P2 C2 148.2(4) . . . . ? P3 Fe1 P2 C2 58.4(4) . . . . ? P5 Fe1 P2 C2 -129.3(4) . . . . ? P4 Fe1 P2 C2 172.0(5) . . . . ? P1 Fe1 P2 C2 -32.2(4) . . . . ? C19B Fe1B P2B C11B -8.1(5) . . . . ? P3B Fe1B P2B C11B -94.7(4) . . . . ? P4B Fe1B P2B C11B 47.8(6) . . . . ? P5B Fe1B P2B C11B 74.0(4) . . . . ? P1B Fe1B P2B C11B 175.3(4) . . . . ? C19B Fe1B P2B C10B -125.6(4) . . . . ? P3B Fe1B P2B C10B 147.9(4) . . . . ? P4B Fe1B P2B C10B -69.7(5) . . . . ? P5B Fe1B P2B C10B -43.5(4) . . . . ? P1B Fe1B P2B C10B 57.9(4) . . . . ? C19B Fe1B P2B C2B 112.4(4) . . . . ? P3B Fe1B P2B C2B 25.9(4) . . . . ? P4B Fe1B P2B C2B 168.4(4) . . . . ? P5B Fe1B P2B C2B -165.5(3) . . . . ? P1B Fe1B P2B C2B -64.1(4) . . . . ? C19 Fe1 P3 C12 7.1(4) . . . . ? P2 Fe1 P3 C12 93.2(4) . . . . ? P5 Fe1 P3 C12 -57.4(5) . . . . ? P4 Fe1 P3 C12 -74.2(4) . . . . ? P1 Fe1 P3 C12 -176.2(4) . . . . ? C19 Fe1 P3 C13 125.5(4) . . . . ? P2 Fe1 P3 C13 -148.4(3) . . . . ? P5 Fe1 P3 C13 60.9(5) . . . . ? P4 Fe1 P3 C13 44.2(3) . . . . ? P1 Fe1 P3 C13 -57.9(3) . . . . ? C19 Fe1 P3 C3 -114.5(4) . . . . ? P2 Fe1 P3 C3 -28.4(4) . . . . ? P5 Fe1 P3 C3 -179.4(4) . . . . ? P4 Fe1 P3 C3 164.2(4) . . . . ? P1 Fe1 P3 C3 62.2(4) . . . . ? C19B Fe1B P3B C13B 89.9(5) . . . . ? P2B Fe1B P3B C13B 178.6(4) . . . . ? P4B Fe1B P3B C13B 8.3(4) . . . . ? P5B Fe1B P3B C13B 58.4(6) . . . . ? P1B Fe1B P3B C13B -90.8(4) . . . . ? C19B Fe1B P3B C12B -26.0(5) . . . . ? P2B Fe1B P3B C12B 62.7(4) . . . . ? P4B Fe1B P3B C12B -107.7(4) . . . . ? P5B Fe1B P3B C12B -57.6(6) . . . . ? P1B Fe1B P3B C12B 153.3(4) . . . . ? C19B Fe1B P3B C3B -146.6(4) . . . . ? P2B Fe1B P3B C3B -57.9(3) . . . . ? P4B Fe1B P3B C3B 131.7(3) . . . . ? P5B Fe1B P3B C3B -178.2(5) . . . . ? P1B Fe1B P3B C3B 32.7(3) . . . . ? C19 Fe1 P4 C18 -177.8(5) . . . . ? P3 Fe1 P4 C18 -88.1(4) . . . . ? P2 Fe1 P4 C18 158.2(5) . . . . ? P5 Fe1 P4 C18 96.6(4) . . . . ? P1 Fe1 P4 C18 3.0(5) . . . . ? C19 Fe1 P4 C14 72.0(4) . . . . ? P3 Fe1 P4 C14 161.7(3) . . . . ? P2 Fe1 P4 C14 48.0(5) . . . . ? P5 Fe1 P4 C14 -13.6(3) . . . . ? P1 Fe1 P4 C14 -107.2(3) . . . . ? C19 Fe1 P4 C17 -38.9(4) . . . . ? P3 Fe1 P4 C17 50.8(4) . . . . ? P2 Fe1 P4 C17 -62.9(6) . . . . ? P5 Fe1 P4 C17 -124.5(4) . . . . ? P1 Fe1 P4 C17 141.9(4) . . . . ? C19 Fe1 P4 P5 85.6(2) . . . . ? P3 Fe1 P4 P5 175.29(9) . . . . ? P2 Fe1 P4 P5 61.6(4) . . . . ? P1 Fe1 P4 P5 -93.58(9) . . . . ? C19B Fe1B P4B C17B -177.9(5) . . . . ? P3B Fe1B P4B C17B -92.6(5) . . . . ? P2B Fe1B P4B C17B 125.4(5) . . . . ? P5B Fe1B P4B C17B 98.0(5) . . . . ? P1B Fe1B P4B C17B -1.2(5) . . . . ? C19B Fe1B P4B C18B -37.5(5) . . . . ? P3B Fe1B P4B C18B 47.8(4) . . . . ? P2B Fe1B P4B C18B -94.2(5) . . . . ? P5B Fe1B P4B C18B -121.6(4) . . . . ? P1B Fe1B P4B C18B 139.2(4) . . . . ? C19B Fe1B P4B C14B 70.9(4) . . . . ? P3B Fe1B P4B C14B 156.3(3) . . . . ? P2B Fe1B P4B C14B 14.2(5) . . . . ? P5B Fe1B P4B C14B -13.2(3) . . . . ? P1B Fe1B P4B C14B -112.4(3) . . . . ? C19 Fe1 P5 C16 -179.4(5) . . . . ? P3 Fe1 P5 C16 -114.0(5) . . . . ? P2 Fe1 P5 C16 95.9(4) . . . . ? P4 Fe1 P5 C16 -96.4(4) . . . . ? P1 Fe1 P5 C16 4.1(4) . . . . ? C19 Fe1 P5 C15 42.3(5) . . . . ? P3 Fe1 P5 C15 107.7(5) . . . . ? P2 Fe1 P5 C15 -42.4(4) . . . . ? P4 Fe1 P5 C15 125.3(4) . . . . ? P1 Fe1 P5 C15 -134.2(4) . . . . ? C19 Fe1 P5 C14 -69.6(4) . . . . ? P3 Fe1 P5 C14 -4.2(5) . . . . ? P2 Fe1 P5 C14 -154.4(3) . . . . ? P4 Fe1 P5 C14 13.3(3) . . . . ? P1 Fe1 P5 C14 113.8(3) . . . . ? C19 Fe1 P5 P4 -83.0(3) . . . . ? P3 Fe1 P5 P4 -17.6(3) . . . . ? P2 Fe1 P5 P4 -167.71(10) . . . . ? P1 Fe1 P5 P4 100.48(9) . . . . ? C18 P4 P5 C16 -1.8(5) . . . . ? C14 P4 P5 C16 -81.8(5) . . . . ? C17 P4 P5 C16 -140.1(5) . . . . ? Fe1 P4 P5 C16 118.5(3) . . . . ? C18 P4 P5 C15 135.7(6) . . . . ? C14 P4 P5 C15 55.7(6) . . . . ? C17 P4 P5 C15 -2.7(6) . . . . ? Fe1 P4 P5 C15 -104.1(4) . . . . ? C18 P4 P5 C14 80.0(6) . . . . ? C17 P4 P5 C14 -58.4(6) . . . . ? Fe1 P4 P5 C14 -159.8(5) . . . . ? C18 P4 P5 Fe1 -120.2(4) . . . . ? C14 P4 P5 Fe1 159.8(5) . . . . ? C17 P4 P5 Fe1 101.4(4) . . . . ? C19B Fe1B P5B C16B 179.0(5) . . . . ? P3B Fe1B P5B C16B -149.2(5) . . . . ? P2B Fe1B P5B C16B 90.5(4) . . . . ? P4B Fe1B P5B C16B -96.7(4) . . . . ? P1B Fe1B P5B C16B -0.7(4) . . . . ? C19B Fe1B P5B C15B 39.2(4) . . . . ? P3B Fe1B P5B C15B 71.0(6) . . . . ? P2B Fe1B P5B C15B -49.4(4) . . . . ? P4B Fe1B P5B C15B 123.5(4) . . . . ? P1B Fe1B P5B C15B -140.5(4) . . . . ? C19B Fe1B P5B C14B -71.2(4) . . . . ? P3B Fe1B P5B C14B -39.4(5) . . . . ? P2B Fe1B P5B C14B -159.7(3) . . . . ? P4B Fe1B P5B C14B 13.1(3) . . . . ? P1B Fe1B P5B C14B 109.1(3) . . . . ? C3 Si1 C1 P1 75.4(6) . . . . ? C2 Si1 C1 P1 -40.5(6) . . . . ? C4 Si1 C1 P1 -163.1(4) . . . . ? C9 P1 C1 Si1 -162.8(5) . . . . ? C8 P1 C1 Si1 95.9(5) . . . . ? Fe1 P1 C1 Si1 -29.8(6) . . . . ? C8B P1B C1B Si1B -98.0(6) . . . . ? C9B P1B C1B Si1B 163.3(5) . . . . ? Fe1B P1B C1B Si1B 29.0(6) . . . . ? C3B Si1B C1B P1B 41.8(6) . . . . ? C2B Si1B C1B P1B -73.5(6) . . . . ? C4B Si1B C1B P1B 162.8(4) . . . . ? C11 P2 C2 Si1 -157.2(5) . . . . ? C10 P2 C2 Si1 100.0(5) . . . . ? Fe1 P2 C2 Si1 -26.7(6) . . . . ? C1 Si1 C2 P2 72.4(6) . . . . ? C3 Si1 C2 P2 -41.3(6) . . . . ? C4 Si1 C2 P2 -163.8(5) . . . . ? C11B P2B C2B Si1B 160.8(5) . . . . ? C10B P2B C2B Si1B -96.4(6) . . . . ? Fe1B P2B C2B Si1B 31.8(6) . . . . ? C1B Si1B C2B P2B 39.6(6) . . . . ? C3B Si1B C2B P2B -74.0(6) . . . . ? C4B Si1B C2B P2B 163.4(5) . . . . ? C1 Si1 C3 P3 -42.2(6) . . . . ? C2 Si1 C3 P3 72.6(6) . . . . ? C4 Si1 C3 P3 -164.9(5) . . . . ? C12 P3 C3 Si1 -158.5(5) . . . . ? C13 P3 C3 Si1 98.7(5) . . . . ? Fe1 P3 C3 Si1 -29.1(6) . . . . ? C13B P3B C3B Si1B 158.5(5) . . . . ? C12B P3B C3B Si1B -100.9(6) . . . . ? Fe1B P3B C3B Si1B 27.1(6) . . . . ? C1B Si1B C3B P3B -73.2(5) . . . . ? C2B Si1B C3B P3B 40.7(6) . . . . ? C4B Si1B C3B P3B 164.5(4) . . . . ? C1 Si1 C4 C5 -164.9(7) . . . . ? C3 Si1 C4 C5 -46.5(8) . . . . ? C2 Si1 C4 C5 74.6(8) . . . . ? C1 Si1 C4 C6 74.7(8) . . . . ? C3 Si1 C4 C6 -166.9(7) . . . . ? C2 Si1 C4 C6 -45.8(8) . . . . ? C1 Si1 C4 C7 -42.5(8) . . . . ? C3 Si1 C4 C7 75.9(8) . . . . ? C2 Si1 C4 C7 -163.0(7) . . . . ? C1B Si1B C4B C7B 54.9(7) . . . . ? C3B Si1B C4B C7B 173.2(6) . . . . ? C2B Si1B C4B C7B -65.4(7) . . . . ? C1B Si1B C4B C5B 174.9(6) . . . . ? C3B Si1B C4B C5B -66.8(7) . . . . ? C2B Si1B C4B C5B 54.6(8) . . . . ? C1B Si1B C4B C6B -65.6(7) . . . . ? C3B Si1B C4B C6B 52.7(7) . . . . ? C2B Si1B C4B C6B 174.0(6) . . . . ? C18 P4 C14 P5 -115.3(5) . . . . ? C17 P4 C14 P5 141.1(4) . . . . ? Fe1 P4 C14 P5 16.2(4) . . . . ? C16 P5 C14 P4 113.0(4) . . . . ? C15 P5 C14 P4 -143.2(4) . . . . ? Fe1 P5 C14 P4 -16.2(4) . . . . ? C17B P4B C14B P5B -114.2(5) . . . . ? C18B P4B C14B P5B 141.8(4) . . . . ? Fe1B P4B C14B P5B 15.7(4) . . . . ? C16B P5B C14B P4B 114.8(4) . . . . ? C15B P5B C14B P4B -140.6(4) . . . . ? Fe1B P5B C14B P4B -15.6(4) . . . . ? P3 Fe1 C19 C20 -80(29) . . . . ? P2 Fe1 C19 C20 -173(100) . . . . ? P5 Fe1 C19 C20 86(29) . . . . ? P4 Fe1 C19 C20 12(29) . . . . ? P1 Fe1 C19 C20 179(100) . . . . ? P3B Fe1B C19B C20B -95(17) . . . . ? P2B Fe1B C19B C20B 171(100) . . . . ? P4B Fe1B C19B C20B 4(17) . . . . ? P5B Fe1B C19B C20B 78(17) . . . . ? P1B Fe1B C19B C20B -106(16) . . . . ? Fe1 C19 C20 C21 41(34) . . . . ? Fe1B C19B C20B C21B -157(18) . . . . ? C19 C20 C21 F3 -116(8) . . . . ? C19 C20 C21 F1 12(9) . . . . ? C19 C20 C21 F2 124(8) . . . . ? C19B C20B C21B F1B 122(26) . . . . ? C19B C20B C21B F2B 1(27) . . . . ? C19B C20B C21B F3B -110(26) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.218 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.121