#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178621 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/32/4073239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4073239
loop_
_publ_author_name
'Hirotsu, Masakazu'
'Nishida, Takuo'
'Sasaki, Hiromitsu'
'Muraoka, Takako'
'Yoshimura, Takashi'
'Ueno, Keiji'
_publ_section_title
;
 Photochemical Reaction of CpFe(CO)2SiMe3(Cp = η5-C5H5) with a
 Trihydrosilane Containing a Bulky Amino Substituent,
 Bis(trimethylsilyl)aminosilane
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2495
_journal_paper_doi               10.1021/om070185j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C39 H80 Fe3 N3 O3 Si9'
_chemical_formula_weight         1059.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.974(3)
_cell_angle_beta                 84.917(4)
_cell_angle_gamma                77.009(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3130(4)
_cell_length_b                   12.4321(2)
_cell_length_c                   18.7094(5)
_cell_measurement_reflns_used    21174
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      65.15
_cell_measurement_theta_min      3.50
_cell_volume                     2667.56(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.720
_diffrn_measured_fraction_theta_max 0.720
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25932
_diffrn_reflns_theta_full        32.38
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         13769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0991P)²+0.8495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                12312
_reflns_number_total             13769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070185j-file002.cif
_cod_data_source_block           4
_cod_original_cell_volume        2667.56(12)
_cod_database_code               4073239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 0.92323(2) 0.61326(2) 0.311171(14) 0.01104(7) Uani 1 1 d .
Fe2 Fe 0.80590(2) 0.81181(2) 0.229914(14) 0.01165(7) Uani 1 1 d .
Fe3 Fe 0.76909(2) 0.73478(2) 0.366780(14) 0.01183(7) Uani 1 1 d .
Si1 Si 0.99252(4) 0.74260(4) 0.21477(3) 0.01224(10) Uani 1 1 d .
Si2 Si 1.18175(4) 0.78006(5) 0.10931(3) 0.01535(11) Uani 1 1 d .
Si3 Si 1.02787(5) 0.63908(5) 0.07742(3) 0.01772(11) Uani 1 1 d .
Si4 Si 0.98631(4) 0.88437(5) 0.39507(3) 0.01395(11) Uani 1 1 d .
Si5 Si 1.24101(4) 0.87039(5) 0.38230(3) 0.01584(11) Uani 1 1 d .
Si6 Si 1.06635(5) 1.09629(5) 0.33406(3) 0.01631(11) Uani 1 1 d .
Si7 Si 0.57848(4) 0.60547(5) 0.24591(3) 0.01487(11) Uani 1 1 d .
Si8 Si 0.59974(5) 0.41866(5) 0.16758(3) 0.01907(12) Uani 1 1 d .
Si9 Si 0.51771(5) 0.38218(5) 0.33029(3) 0.01656(11) Uani 1 1 d .
O1 O 1.00583(12) 0.74343(12) 0.40459(8) 0.0155(3) Uani 1 1 d .
O2 O 0.89169(12) 0.93518(12) 0.32695(8) 0.0154(3) Uani 1 1 d .
O3 O 0.70311(12) 0.60254(13) 0.27336(8) 0.0168(3) Uani 1 1 d .
N1 N 1.06215(13) 0.71918(15) 0.13222(9) 0.0150(3) Uani 1 1 d .
N2 N 1.10125(14) 0.94462(14) 0.37153(9) 0.0150(3) Uani 1 1 d .
N3 N 0.56819(14) 0.46968(15) 0.24701(9) 0.0158(3) Uani 1 1 d .
C1 C 0.93394(15) 0.73208(16) 0.35351(10) 0.0121(3) Uani 1 1 d .
C2 C 0.87091(15) 0.83740(16) 0.31124(10) 0.0126(3) Uani 1 1 d .
C3 C 0.76621(14) 0.66877(16) 0.28937(10) 0.0122(3) Uani 1 1 d .
C4 C 1.1400(2) 0.93946(19) 0.09274(13) 0.0257(4) Uani 1 1 d .
H4A H 1.0893 0.9716 0.0521 0.039 Uiso 1 1 calc R
H4B H 1.2051 0.9724 0.0805 0.039 Uiso 1 1 calc R
H4C H 1.1042 0.9562 0.1371 0.039 Uiso 1 1 calc R
C5 C 1.25881(19) 0.7586(2) 0.02156(12) 0.0265(5) Uani 1 1 d .
H5A H 1.2703 0.6791 0.0226 0.040 Uiso 1 1 calc R
H5B H 1.3296 0.7800 0.0184 0.040 Uiso 1 1 calc R
H5C H 1.2159 0.8055 -0.0211 0.040 Uiso 1 1 calc R
C6 C 1.28789(18) 0.7106(2) 0.18370(13) 0.0261(4) Uani 1 1 d .
H6A H 1.2540 0.7139 0.2314 0.039 Uiso 1 1 calc R
H6B H 1.3483 0.7505 0.1735 0.039 Uiso 1 1 calc R
H6C H 1.3158 0.6318 0.1843 0.039 Uiso 1 1 calc R
C7 C 0.88524(19) 0.6056(2) 0.10046(12) 0.0233(4) Uani 1 1 d .
H7A H 0.8641 0.6072 0.1508 0.035 Uiso 1 1 calc R
H7B H 0.8863 0.5305 0.0957 0.035 Uiso 1 1 calc R
H7C H 0.8324 0.6618 0.0666 0.035 Uiso 1 1 calc R
C8 C 1.0212(2) 0.7203(2) -0.02491(12) 0.0294(5) Uani 1 1 d .
H8A H 0.9833 0.7987 -0.0306 0.044 Uiso 1 1 calc R
H8B H 0.9813 0.6851 -0.0505 0.044 Uiso 1 1 calc R
H8C H 1.0954 0.7185 -0.0458 0.044 Uiso 1 1 calc R
C9 C 1.1334(2) 0.4999(2) 0.09033(15) 0.0293(5) Uani 1 1 d .
H9A H 1.2071 0.5146 0.0882 0.044 Uiso 1 1 calc R
H9B H 1.1264 0.4662 0.0514 0.044 Uiso 1 1 calc R
H9C H 1.1206 0.4480 0.1380 0.044 Uiso 1 1 calc R
C10 C 1.25320(18) 0.71153(18) 0.40705(14) 0.0254(4) Uani 1 1 d .
H10A H 1.2146 0.6863 0.4538 0.038 Uiso 1 1 calc R
H10B H 1.3304 0.6738 0.4115 0.038 Uiso 1 1 calc R
H10C H 1.2209 0.6927 0.3686 0.038 Uiso 1 1 calc R
C11 C 1.32166(19) 0.9167(2) 0.29261(13) 0.0250(4) Uani 1 1 d .
H11A H 1.2832 0.9109 0.2519 0.038 Uiso 1 1 calc R
H11B H 1.3946 0.8679 0.2959 0.038 Uiso 1 1 calc R
H11C H 1.3283 0.9949 0.2842 0.038 Uiso 1 1 calc R
C12 C 1.30715(18) 0.8993(2) 0.45922(13) 0.0253(4) Uani 1 1 d .
H12A H 1.3093 0.9795 0.4464 0.038 Uiso 1 1 calc R
H12B H 1.3817 0.8541 0.4660 0.038 Uiso 1 1 calc R
H12C H 1.2643 0.8793 0.5048 0.038 Uiso 1 1 calc R
C13 C 1.16876(19) 1.16886(19) 0.35903(14) 0.0249(4) Uani 1 1 d .
H13A H 1.1738 1.1483 0.4124 0.037 Uiso 1 1 calc R
H13B H 1.1446 1.2507 0.3400 0.037 Uiso 1 1 calc R
H13C H 1.2406 1.1449 0.3375 0.037 Uiso 1 1 calc R
C14 C 0.92698(18) 1.14987(19) 0.37415(14) 0.0242(4) Uani 1 1 d .
H14A H 0.8731 1.1120 0.3634 0.036 Uiso 1 1 calc R
H14B H 0.9045 1.2314 0.3523 0.036 Uiso 1 1 calc R
H14C H 0.9318 1.1337 0.4273 0.036 Uiso 1 1 calc R
C15 C 1.0569(2) 1.1373(2) 0.22996(12) 0.0274(5) Uani 1 1 d .
H15A H 1.1285 1.1120 0.2086 0.041 Uiso 1 1 calc R
H15B H 1.0344 1.2194 0.2111 0.041 Uiso 1 1 calc R
H15C H 1.0031 1.1016 0.2168 0.041 Uiso 1 1 calc R
C16 C 0.4883(2) 0.3480(2) 0.15160(14) 0.0310(5) Uani 1 1 d .
H16A H 0.4818 0.2841 0.1943 0.047 Uiso 1 1 calc R
H16B H 0.5075 0.3212 0.1080 0.047 Uiso 1 1 calc R
H16C H 0.4185 0.4026 0.1443 0.047 Uiso 1 1 calc R
C17 C 0.6055(2) 0.5387(2) 0.07992(12) 0.0292(5) Uani 1 1 d .
H17A H 0.5356 0.5931 0.0741 0.044 Uiso 1 1 calc R
H17B H 0.6197 0.5081 0.0377 0.044 Uiso 1 1 calc R
H17C H 0.6642 0.5764 0.0831 0.044 Uiso 1 1 calc R
C18 C 0.7375(2) 0.3148(3) 0.17840(15) 0.0339(5) Uani 1 1 d .
H18A H 0.7951 0.3534 0.1825 0.051 Uiso 1 1 calc R
H18B H 0.7530 0.2857 0.1356 0.051 Uiso 1 1 calc R
H18C H 0.7352 0.2522 0.2227 0.051 Uiso 1 1 calc R
C19 C 0.5789(2) 0.2257(2) 0.34400(14) 0.0297(5) Uani 1 1 d .
H19A H 0.5640 0.2038 0.3013 0.045 Uiso 1 1 calc R
H19B H 0.5460 0.1813 0.3880 0.045 Uiso 1 1 calc R
H19C H 0.6580 0.2118 0.3497 0.045 Uiso 1 1 calc R
C20 C 0.36256(18) 0.4058(2) 0.32784(13) 0.0274(5) Uani 1 1 d .
H20A H 0.3300 0.4838 0.3274 0.041 Uiso 1 1 calc R
H20B H 0.3359 0.3541 0.3712 0.041 Uiso 1 1 calc R
H20C H 0.3421 0.3917 0.2836 0.041 Uiso 1 1 calc R
C21 C 0.5558(2) 0.4193(2) 0.41369(12) 0.0274(5) Uani 1 1 d .
H21A H 0.6329 0.4244 0.4094 0.041 Uiso 1 1 calc R
H21B H 0.5438 0.3606 0.4583 0.041 Uiso 1 1 calc R
H21C H 0.5102 0.4918 0.4160 0.041 Uiso 1 1 calc R
C22 C 0.90257(18) 0.44325(17) 0.34942(14) 0.0231(4) Uani 1 1 d .
H22 H 0.8336 0.4223 0.3579 0.028 Uiso 1 1 calc R
C23 C 0.96233(19) 0.46628(17) 0.40239(12) 0.0218(4) Uani 1 1 d .
H23 H 0.9402 0.4620 0.4518 0.026 Uiso 1 1 calc R
C24 C 1.06156(17) 0.49695(17) 0.36700(12) 0.0204(4) Uani 1 1 d .
H24 H 1.1160 0.5167 0.3892 0.024 Uiso 1 1 calc R
C25 C 1.06417(17) 0.49263(18) 0.29184(12) 0.0210(4) Uani 1 1 d .
H25 H 1.1200 0.5096 0.2561 0.025 Uiso 1 1 calc R
C26 C 0.96535(19) 0.45743(18) 0.28110(13) 0.0236(4) Uani 1 1 d .
H26 H 0.9458 0.4459 0.2374 0.028 Uiso 1 1 calc R
C27 C 0.64767(17) 0.89407(19) 0.18640(12) 0.0215(4) Uani 1 1 d .
H27 H 0.5812 0.8767 0.2095 0.026 Uiso 1 1 calc R
C28 C 0.70360(19) 0.97516(19) 0.19920(13) 0.0242(4) Uani 1 1 d .
H28 H 0.6799 1.0203 0.2317 0.029 Uiso 1 1 calc R
C29 C 0.8018(2) 0.97482(19) 0.15345(13) 0.0256(5) Uani 1 1 d .
H29 H 0.8538 1.0200 0.1504 0.031 Uiso 1 1 calc R
C30 C 0.80631(18) 0.89274(19) 0.11303(11) 0.0221(4) Uani 1 1 d .
H30 H 0.8626 0.8739 0.0795 0.027 Uiso 1 1 calc R
C31 C 0.71004(18) 0.84492(19) 0.13297(11) 0.0205(4) Uani 1 1 d .
H31 H 0.6913 0.7904 0.1140 0.025 Uiso 1 1 calc R
C32 C 0.75836(18) 0.7158(2) 0.48137(11) 0.0206(4) Uani 1 1 d .
H32 H 0.8195 0.6952 0.5120 0.025 Uiso 1 1 calc R
C33 C 0.70619(17) 0.8292(2) 0.44316(12) 0.0210(4) Uani 1 1 d .
H33 H 0.7266 0.8961 0.4447 0.025 Uiso 1 1 calc R
C34 C 0.61740(17) 0.8233(2) 0.40211(12) 0.0224(4) Uani 1 1 d .
H34 H 0.5699 0.8855 0.3715 0.027 Uiso 1 1 calc R
C35 C 0.61380(17) 0.7057(2) 0.41599(12) 0.0224(4) Uani 1 1 d .
H35 H 0.5629 0.6775 0.3964 0.027 Uiso 1 1 calc R
C36 C 0.70132(19) 0.6383(2) 0.46502(11) 0.0233(4) Uani 1 1 d .
H36 H 0.7182 0.5585 0.4830 0.028 Uiso 1 1 calc R
C37 C 0.44928(19) 0.0145(2) 0.02502(13) 0.0252(4) Uani 1 1 d .
C38 C 0.4391(2) 0.1316(2) 0.03974(15) 0.0297(5) Uani 1 1 d .
C39 C 0.3325(2) 0.1655(3) 0.08414(18) 0.0388(6) Uani 1 1 d .
H1 H 1.059(2) 0.803(2) 0.2366(14) 0.015(6) Uiso 1 1 d .
H2 H 0.929(3) 0.911(3) 0.4637(19) 0.042(9) Uiso 1 1 d .
H3A H 0.504(2) 0.643(2) 0.2931(15) 0.020(6) Uiso 1 1 d .
H3B H 0.566(2) 0.683(2) 0.1772(15) 0.019(6) Uiso 1 1 d .
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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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'
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
C1 Fe1 C3 95.24(8) .
C1 Fe1 C22 137.40(9) .
C3 Fe1 C22 91.36(8) .
C1 Fe1 C24 94.50(8) .
C3 Fe1 C24 154.80(8) .
C22 Fe1 C24 66.08(8) .
C1 Fe1 C23 101.71(8) .
C3 Fe1 C23 115.72(8) .
C22 Fe1 C23 39.41(9) .
C24 Fe1 C23 39.32(8) .
C1 Fe1 C25 122.11(8) .
C3 Fe1 C25 142.07(8) .
C22 Fe1 C25 66.43(8) .
C24 Fe1 C25 39.49(8) .
C23 Fe1 C25 66.31(8) .
C1 Fe1 C26 160.27(8) .
C3 Fe1 C26 104.01(8) .
C22 Fe1 C26 39.47(9) .
C24 Fe1 C26 66.15(8) .
C23 Fe1 C26 66.17(9) .
C25 Fe1 C26 39.64(9) .
C1 Fe1 Si1 76.39(6) .
C3 Fe1 Si1 98.43(6) .
C22 Fe1 Si1 143.91(7) .
C24 Fe1 Si1 106.43(6) .
C23 Fe1 Si1 145.75(6) .
C25 Fe1 Si1 85.49(6) .
C26 Fe1 Si1 104.50(7) .
C1 Fe1 Fe3 52.43(5) .
C3 Fe1 Fe3 47.75(5) .
C22 Fe1 Fe3 108.08(7) .
C24 Fe1 Fe3 126.65(6) .
C23 Fe1 Fe3 100.99(6) .
C25 Fe1 Fe3 165.94(6) .
C26 Fe1 Fe3 142.43(7) .
Si1 Fe1 Fe3 104.083(18) .
C1 Fe1 Fe2 71.08(6) .
C3 Fe1 Fe2 46.79(5) .
C22 Fe1 Fe2 135.87(6) .
C24 Fe1 Fe2 157.70(6) .
C23 Fe1 Fe2 157.93(6) .
C25 Fe1 Fe2 135.46(6) .
C26 Fe1 Fe2 125.92(6) .
Si1 Fe1 Fe2 54.512(15) .
Fe3 Fe1 Fe2 57.765(10) .
C2 Fe2 C3 94.54(7) .
C2 Fe2 C28 94.61(8) .
C3 Fe2 C28 128.04(9) .
C2 Fe2 C27 126.11(8) .
C3 Fe2 C27 97.12(8) .
C28 Fe2 C27 39.86(9) .
C2 Fe2 C29 97.85(8) .
C3 Fe2 C29 163.13(8) .
C28 Fe2 C29 39.60(10) .
C27 Fe2 C29 66.28(9) .
C2 Fe2 C30 132.19(8) .
C3 Fe2 C30 132.29(8) .
C28 Fe2 C30 66.18(9) .
C27 Fe2 C30 65.57(8) .
C29 Fe2 C30 39.45(9) .
C2 Fe2 C31 160.24(8) .
C3 Fe2 C31 99.77(8) .
C28 Fe2 C31 65.82(9) .
C27 Fe2 C31 38.70(9) .
C29 Fe2 C31 65.65(8) .
C30 Fe2 C31 38.82(8) .
C2 Fe2 Si1 76.50(6) .
C3 Fe2 Si1 98.09(6) .
C28 Fe2 Si1 133.74(7) .
C27 Fe2 Si1 151.43(6) .
C29 Fe2 Si1 95.91(7) .
C30 Fe2 Si1 86.38(6) .
C31 Fe2 Si1 114.47(6) .
C2 Fe2 Fe3 51.83(5) .
C3 Fe2 Fe3 47.79(5) .
C28 Fe2 Fe3 105.17(7) .
C27 Fe2 Fe3 104.14(6) .
C29 Fe2 Fe3 136.51(7) .
C30 Fe2 Fe3 169.59(6) .
C31 Fe2 Fe3 133.40(6) .
Si1 Fe2 Fe3 104.005(17) .
C2 Fe2 Fe1 70.66(6) .
C3 Fe2 Fe1 46.64(5) .
C28 Fe2 Fe1 162.08(7) .
C27 Fe2 Fe1 143.48(6) .
C29 Fe2 Fe1 149.41(7) .
C30 Fe2 Fe1 131.30(6) .
C31 Fe2 Fe1 129.06(6) .
Si1 Fe2 Fe1 54.306(15) .
Fe3 Fe2 Fe1 57.878(10) .
C3 Fe3 C2 94.26(8) .
C3 Fe3 C1 93.73(7) .
C2 Fe3 C1 41.11(7) .
C3 Fe3 C32 147.60(8) .
C2 Fe3 C32 113.75(8) .
C1 Fe3 C32 97.04(8) .
C3 Fe3 C33 157.45(8) .
C2 Fe3 C33 96.07(8) .
C1 Fe3 C33 107.19(8) .
C32 Fe3 C33 39.50(9) .
C3 Fe3 C36 109.62(8) .
C2 Fe3 C36 152.91(8) .
C1 Fe3 C36 121.86(8) .
C32 Fe3 C36 39.86(9) .
C33 Fe3 C36 66.54(9) .
C3 Fe3 C34 118.03(8) .
C2 Fe3 C34 113.77(8) .
C1 Fe3 C34 143.37(8) .
C32 Fe3 C34 66.39(9) .
C33 Fe3 C34 39.45(8) .
C36 Fe3 C34 66.51(9) .
C3 Fe3 C35 96.40(8) .
C2 Fe3 C35 152.49(9) .
C1 Fe3 C35 161.24(8) .
C32 Fe3 C35 66.36(8) .
C33 Fe3 C35 66.08(8) .
C36 Fe3 C35 39.56(9) .
C34 Fe3 C35 39.37(9) .
C3 Fe3 Fe2 50.38(6) .
C2 Fe3 Fe2 48.93(5) .
C1 Fe3 Fe2 73.35(5) .
C32 Fe3 Fe2 161.62(6) .
C33 Fe3 Fe2 127.40(6) .
C36 Fe3 Fe2 158.04(6) .
C34 Fe3 Fe2 111.99(6) .
C35 Fe3 Fe2 125.03(6) .
C3 Fe3 Fe1 50.17(5) .
C2 Fe3 Fe1 73.33(5) .
C1 Fe3 Fe1 48.37(5) .
C32 Fe3 Fe1 121.04(6) .
C33 Fe3 Fe1 152.37(6) .
C36 Fe3 Fe1 112.11(7) .
C34 Fe3 Fe1 167.76(7) .
C35 Fe3 Fe1 131.83(7) .
Fe2 Fe3 Fe1 64.357(11) .
N1 Si1 Fe1 127.86(6) .
N1 Si1 Fe2 126.74(6) .
Fe1 Si1 Fe2 71.182(17) .
N1 Si2 C4 109.55(9) .
N1 Si2 C6 110.53(10) .
C4 Si2 C6 112.60(11) .
N1 Si2 C5 114.75(9) .
C4 Si2 C5 105.42(11) .
C6 Si2 C5 103.88(11) .
N1 Si3 C7 113.00(9) .
N1 Si3 C9 109.84(10) .
C7 Si3 C9 108.67(11) .
N1 Si3 C8 112.17(10) .
C7 Si3 C8 103.65(10) .
C9 Si3 C8 109.28(12) .
O1 Si4 O2 99.80(7) .
O1 Si4 N2 116.78(8) .
O2 Si4 N2 112.08(8) .
N2 Si5 C10 111.65(9) .
N2 Si5 C12 111.30(9) .
C10 Si5 C12 106.67(11) .
N2 Si5 C11 109.55(9) .
C10 Si5 C11 108.62(11) .
C12 Si5 C11 108.95(11) .
N2 Si6 C13 112.28(9) .
N2 Si6 C15 110.83(10) .
C13 Si6 C15 109.09(11) .
N2 Si6 C14 108.10(9) .
C13 Si6 C14 107.83(10) .
C15 Si6 C14 108.59(11) .
O3 Si7 N3 109.84(8) .
N3 Si8 C18 110.04(10) .
N3 Si8 C16 111.25(10) .
C18 Si8 C16 109.99(13) .
N3 Si8 C17 111.83(10) .
C18 Si8 C17 108.69(12) .
C16 Si8 C17 104.91(11) .
N3 Si9 C20 109.59(9) .
N3 Si9 C19 112.27(10) .
C20 Si9 C19 108.95(12) .
N3 Si9 C21 110.28(9) .
C20 Si9 C21 108.94(11) .
C19 Si9 C21 106.73(12) .
C1 O1 Si4 106.04(11) .
C2 O2 Si4 105.73(11) .
C3 O3 Si7 143.01(13) .
Si3 N1 Si1 126.94(9) .
Si3 N1 Si2 120.11(9) .
Si1 N1 Si2 112.87(9) .
Si4 N2 Si5 126.08(10) .
Si4 N2 Si6 112.71(9) .
Si5 N2 Si6 121.21(9) .
Si7 N3 Si8 122.21(10) .
Si7 N3 Si9 117.84(10) .
Si8 N3 Si9 119.88(10) .
C2 C1 O1 114.15(15) .
C2 C1 Fe1 109.26(13) .
O1 C1 Fe1 134.89(14) .
C2 C1 Fe3 68.72(10) .
O1 C1 Fe3 127.70(13) .
Fe1 C1 Fe3 79.20(7) .
C1 C2 O2 114.25(15) .
C1 C2 Fe2 108.99(13) .
O2 C2 Fe2 134.64(13) .
C1 C2 Fe3 70.17(10) .
O2 C2 Fe3 127.88(13) .
Fe2 C2 Fe3 79.24(7) .
O3 C3 Fe3 135.47(14) .
O3 C3 Fe1 122.40(13) .
Fe3 C3 Fe1 82.08(7) .
O3 C3 Fe2 131.14(13) .
Fe3 C3 Fe2 81.83(7) .
Fe1 C3 Fe2 86.57(7) .
C23 C22 C26 108.59(19) .
C23 C22 Fe1 70.65(11) .
C26 C22 Fe1 71.22(12) .
C24 C23 C22 107.90(19) .
C24 C23 Fe1 70.34(11) .
C22 C23 Fe1 69.94(12) .
C23 C24 C25 108.52(19) .
C23 C24 Fe1 70.35(12) .
C25 C24 Fe1 70.45(11) .
C24 C25 C26 107.56(19) .
C24 C25 Fe1 70.06(12) .
C26 C25 Fe1 70.59(12) .
C22 C26 C25 107.41(19) .
C22 C26 Fe1 69.31(12) .
C25 C26 Fe1 69.77(12) .
C31 C27 C28 108.34(19) .
C31 C27 Fe2 72.23(12) .
C28 C27 Fe2 69.47(11) .
C29 C28 C27 107.8(2) .
C29 C28 Fe2 71.01(13) .
C27 C28 Fe2 70.67(12) .
C28 C29 C30 107.6(2) .
C28 C29 Fe2 69.39(12) .
C30 C29 Fe2 71.01(12) .
C31 C30 C29 108.00(19) .
C31 C30 Fe2 71.21(11) .
C29 C30 Fe2 69.55(12) .
C27 C31 C30 108.22(19) .
C27 C31 Fe2 69.06(11) .
C30 C31 Fe2 69.97(11) .
C33 C32 C36 108.38(19) .
C33 C32 Fe3 70.80(11) .
C36 C32 Fe3 70.65(11) .
C32 C33 C34 108.13(19) .
C32 C33 Fe3 69.70(12) .
C34 C33 Fe3 70.47(12) .
C33 C34 C35 107.9(2) .
C33 C34 Fe3 70.07(12) .
C35 C34 Fe3 70.49(12) .
C34 C35 C36 108.34(19) .
C34 C35 Fe3 70.14(11) .
C36 C35 Fe3 69.88(11) .
C35 C36 C32 107.2(2) .
C35 C36 Fe3 70.56(12) .
C32 C36 Fe3 69.50(11) .
C37 C37 C38 112.7(2) 2_655
C39 C38 C37 112.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.9022(18) .
Fe1 C3 1.9380(17) .
Fe1 C22 2.090(2) .
Fe1 C24 2.099(2) .
Fe1 C23 2.099(2) .
Fe1 C25 2.104(2) .
Fe1 C26 2.115(2) .
Fe1 Si1 2.2830(6) .
Fe1 Fe3 2.4997(4) .
Fe1 Fe2 2.6608(4) .
Fe2 C2 1.9160(18) .
Fe2 C3 1.9428(18) .
Fe2 C28 2.082(2) .
Fe2 C27 2.0981(19) .
Fe2 C29 2.104(2) .
Fe2 C30 2.1229(19) .
Fe2 C31 2.1392(19) .
Fe2 Si1 2.2889(6) .
Fe2 Fe3 2.4966(4) .
Fe3 C3 1.8682(18) .
Fe3 C2 1.9978(18) .
Fe3 C1 2.0169(18) .
Fe3 C32 2.0826(19) .
Fe3 C33 2.097(2) .
Fe3 C36 2.098(2) .
Fe3 C34 2.102(2) .
Fe3 C35 2.1067(19) .
Si1 N1 1.7669(17) .
Si2 N1 1.7677(17) .
Si2 C4 1.870(2) .
Si2 C6 1.871(2) .
Si2 C5 1.880(2) .
Si3 N1 1.7561(17) .
Si3 C7 1.880(2) .
Si3 C9 1.882(3) .
Si3 C8 1.884(2) .
Si4 O1 1.6719(15) .
Si4 O2 1.6856(15) .
Si4 N2 1.7122(17) .
Si5 N2 1.7584(17) .
Si5 C10 1.866(2) .
Si5 C12 1.873(2) .
Si5 C11 1.879(2) .
Si6 N2 1.7738(17) .
Si6 C13 1.867(2) .
Si6 C15 1.870(2) .
Si6 C14 1.871(2) .
Si7 O3 1.6502(15) .
Si7 N3 1.7150(18) .
Si8 N3 1.7609(18) .
Si8 C18 1.873(3) .
Si8 C16 1.874(2) .
Si8 C17 1.875(2) .
Si9 N3 1.7713(17) .
Si9 C20 1.869(2) .
Si9 C19 1.871(2) .
Si9 C21 1.875(2) .
O1 C1 1.415(2) .
O2 C2 1.411(2) .
O3 C3 1.358(2) .
C1 C2 1.410(2) .
C22 C23 1.413(3) .
C22 C26 1.420(3) .
C23 C24 1.412(3) .
C24 C25 1.420(3) .
C25 C26 1.431(3) .
C27 C31 1.405(3) .
C27 C28 1.425(3) .
C28 C29 1.418(3) .
C29 C30 1.427(3) .
C30 C31 1.417(3) .
C32 C33 1.413(3) .
C32 C36 1.425(3) .
C33 C34 1.417(3) .
C34 C35 1.418(3) .
C35 C36 1.423(3) .
C37 C37 1.535(5) 2_655
C37 C38 1.536(3) .
C38 C39 1.534(4) .
