# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C9_00678
_database_code_depnum_ccdc_archive 'CCDC 1556612'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            F3C56Cl
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H48 Fe5 O2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1040.33

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0387(15)
_cell_length_b                   11.4508(14)
_cell_length_c                   17.549(2)
_cell_angle_alpha                92.680(5)
_cell_angle_beta                 90.194(5)
_cell_angle_gamma                90.255(5)
_cell_volume                     2215.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5648
_cell_measurement_theta_min      2.5702
_cell_measurement_theta_max      23.6718
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068

_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.80

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25839
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             7946
_reflns_number_gt                5464
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1714
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.102
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4621(4) 0.2980(4) 0.1370(3) 0.0335(11) Uani d . 1 . .
C C2 0.5640(5) 0.3063(5) 0.1897(3) 0.0460(14) Uani d . 1 . .
H H2 0.5595 0.3289 0.2412 0.055 Uiso calc R 1 . .
C C3 0.6695(5) 0.2751(5) 0.1505(4) 0.0564(17) Uani d . 1 . .
H H3 0.7471 0.2748 0.1713 0.068 Uiso calc R 1 . .
C C4 0.6392(5) 0.2443(6) 0.0749(4) 0.0560(16) Uani d . 1 . .
H H4 0.6928 0.2183 0.037 0.067 Uiso calc R 1 . .
C C5 0.5129(5) 0.2595(5) 0.0657(3) 0.0394(12) Uani d . 1 . .
H H5 0.47 0.2464 0.0204 0.047 Uiso calc R 1 . .
C C6 0.4272(8) 0.0171(6) 0.1793(6) 0.084(3) Uani d . 1 . .
H H6 0.3449 0.0295 0.1873 0.101 Uiso calc R 1 . .
C C7 0.5224(12) 0.0334(6) 0.2338(4) 0.094(3) Uani d . 1 . .
H H7 0.513 0.0595 0.2844 0.113 Uiso calc R 1 . .
C C8 0.6295(8) 0.0043(6) 0.1998(5) 0.078(2) Uani d . 1 . .
H H8 0.7053 0.0056 0.2231 0.094 Uiso calc R 1 . .
C C9 0.6056(8) -0.0272(6) 0.1250(5) 0.076(2) Uani d . 1 . .
H H9 0.6632 -0.0494 0.0887 0.091 Uiso calc R 1 . .
C C10 0.4820(8) -0.0208(5) 0.1119(5) 0.075(2) Uani d . 1 . .
H H10 0.4428 -0.0389 0.0658 0.09 Uiso calc R 1 . .
C C11 0.1951(4) 0.2653(4) 0.0920(3) 0.0332(11) Uani d . 1 . .
C C12 0.2092(5) 0.1613(5) 0.0449(3) 0.0431(13) Uani d . 1 . .
H H12 0.2789 0.1161 0.0416 0.052 Uiso calc R 1 . .
C C13 0.1004(6) 0.1376(6) 0.0039(3) 0.0552(16) Uani d . 1 . .
H H13 0.0868 0.0751 -0.0309 0.066 Uiso calc R 1 . .
C C14 0.0171(6) 0.2251(6) 0.0250(4) 0.0599(17) Uani d . 1 . .
H H14 -0.0619 0.2308 0.0069 0.072 Uiso calc R 1 . .
C C15 0.0740(5) 0.3028(5) 0.0784(3) 0.0451(14) Uani d . 1 . .
H H15 0.0381 0.3688 0.1014 0.054 Uiso calc R 1 . .
C C16 0.2909(6) 0.4220(5) -0.0533(3) 0.0497(15) Uani d . 1 . .
H H16 0.3544 0.4527 -0.0236 0.06 Uiso calc R 1 . .
C C17 0.2978(6) 0.3233(5) -0.1034(3) 0.0536(16) Uani d . 1 . .
H H17 0.3663 0.2779 -0.1127 0.064 Uiso calc R 1 . .
C C18 0.1834(8) 0.3047(7) -0.1369(3) 0.071(2) Uani d . 1 . .
H H18 0.1617 0.2449 -0.1721 0.085 Uiso calc R 1 . .
C C19 0.1068(7) 0.3950(8) -0.1068(4) 0.082(2) Uani d . 1 . .
H H19 0.0256 0.4051 -0.1192 0.099 Uiso calc R 1 . .
C C20 0.1751(7) 0.4663(6) -0.0551(4) 0.0644(18) Uani d . 1 . .
H H20 0.1472 0.5317 -0.0272 0.077 Uiso calc R 1 . .
C C21 0.2898(4) 0.4973(4) 0.1589(3) 0.0318(11) Uani d . 1 . .
C C22 0.3724(5) 0.5729(5) 0.1218(3) 0.0422(13) Uani d . 1 . .
H H22 0.4427 0.5486 0.0968 0.051 Uiso calc R 1 . .
C C23 0.3317(6) 0.6893(5) 0.1287(3) 0.0509(15) Uani d . 1 . .
H H23 0.37 0.7542 0.1095 0.061 Uiso calc R 1 . .
C C24 0.2230(6) 0.6894(5) 0.1697(3) 0.0516(15) Uani d . 1 . .
H H24 0.1762 0.7549 0.1818 0.062 Uiso calc R 1 . .
C C25 0.1957(5) 0.5726(4) 0.1899(3) 0.0407(13) Uani d . 1 . .
H H25 0.1292 0.5493 0.218 0.049 Uiso calc R 1 . .
C C26 0.4382(9) 0.5510(7) 0.3233(4) 0.078(2) Uani d . 1 . .
H H26 0.4354 0.4721 0.3337 0.093 Uiso calc R 1 . .
C C27 0.5253(6) 0.6050(6) 0.2831(4) 0.0631(18) Uani d . 1 . .
H H27 0.5921 0.5682 0.2607 0.076 Uiso calc R 1 . .
C C28 0.5000(7) 0.7219(6) 0.2804(4) 0.071(2) Uani d . 1 . .
H H28 0.5472 0.7765 0.2563 0.085 Uiso calc R 1 . .
C C29 0.3941(9) 0.7454(7) 0.3188(4) 0.082(2) Uani d . 1 . .
H H29 0.3573 0.8181 0.3251 0.098 Uiso calc R 1 . .
C C30 0.3507(8) 0.6387(10) 0.3471(4) 0.093(3) Uani d . 1 . .
H H30 0.2805 0.6277 0.3751 0.111 Uiso calc R 1 . .
C C31 0.0548(5) 0.3705(4) 0.3137(3) 0.0361(12) Uani d . 1 . .
C C32 0.0315(5) 0.4727(5) 0.3626(3) 0.0414(13) Uani d . 1 . .
H H32 0.0791 0.4986 0.4039 0.05 Uiso calc R 1 . .
C C33 -0.0758(5) 0.5272(5) 0.3376(4) 0.0522(15) Uani d . 1 . .
H H33 -0.1097 0.595 0.3594 0.063 Uiso calc R 1 . .
C C34 -0.1218(5) 0.4620(5) 0.2749(3) 0.0497(15) Uani d . 1 . .
H H34 -0.1919 0.4784 0.2479 0.06 Uiso calc R 1 . .
C C35 -0.0429(5) 0.3660(5) 0.2593(3) 0.0412(13) Uani d . 1 . .
H H35 -0.0529 0.3092 0.2202 0.049 Uiso calc R 1 . .
C C36 -0.1102(8) 0.2047(6) 0.4184(5) 0.073(2) Uani d . 1 . .
H H36 -0.0473 0.1509 0.4168 0.088 Uiso calc R 1 . .
C C37 -0.1232(6) 0.2940(6) 0.4728(4) 0.0596(17) Uani d . 1 . .
H H37 -0.0717 0.3106 0.5139 0.071 Uiso calc R 1 . .
C C38 -0.2269(7) 0.3547(6) 0.4552(4) 0.0666(19) Uani d . 1 . .
H H38 -0.2576 0.4198 0.4822 0.08 Uiso calc R 1 . .
C C39 -0.2775(7) 0.2997(10) 0.3891(5) 0.092(3) Uani d . 1 . .
H H39 -0.3481 0.3219 0.3647 0.11 Uiso calc R 1 . .
C C40 -0.2037(11) 0.2066(8) 0.3667(5) 0.093(3) Uani d . 1 . .
H H40 -0.2154 0.1552 0.3247 0.111 Uiso calc R 1 . .
C C41 0.2706(4) 0.2805(4) 0.4043(3) 0.0346(12) Uani d . 1 . .
C C42 0.3943(5) 0.2456(5) 0.4136(3) 0.0450(14) Uani d . 1 . .
H H42 0.4399 0.2044 0.3769 0.054 Uiso calc R 1 . .
C C43 0.4360(6) 0.2832(6) 0.4866(3) 0.0535(16) Uani d . 1 . .
H H43 0.5135 0.2718 0.5058 0.064 Uiso calc R 1 . .
C C44 0.3419(6) 0.3401(5) 0.5252(3) 0.0524(15) Uani d . 1 . .
H H44 0.3453 0.3727 0.5747 0.063 Uiso calc R 1 . .
C C45 0.2401(5) 0.3397(5) 0.4761(3) 0.0447(14) Uani d . 1 . .
H H45 0.1652 0.3724 0.4881 0.054 Uiso calc R 1 . .
C C46 0.1837(8) 0.0302(7) 0.4797(5) 0.080(2) Uani d . 1 . .
H H46 0.135 0.0137 0.4371 0.096 Uiso calc R 1 . .
C C47 0.3045(9) -0.0026(7) 0.4889(6) 0.094(3) Uani d . 1 . .
H H47 0.3502 -0.046 0.4534 0.113 Uiso calc R 1 . .
C C48 0.3450(8) 0.0405(8) 0.5600(6) 0.092(3) Uani d . 1 . .
H H48 0.4221 0.0306 0.58 0.11 Uiso calc R 1 . .
C C49 0.2515(9) 0.1004(8) 0.5957(5) 0.087(3) Uani d . 1 . .
H H49 0.255 0.1389 0.6435 0.104 Uiso calc R 1 . .
C C50 0.1501(7) 0.0929(7) 0.5471(5) 0.080(2) Uani d . 1 . .
H H50 0.0739 0.124 0.5576 0.096 Uiso calc R 1 . .
C C51 0.0825(6) 0.0789(5) 0.2411(4) 0.0554(16) Uani d . 1 . .
H H51 0.0906 0.1151 0.195 0.066 Uiso calc R 1 . .
C C52 0.0245(8) -0.0193(7) 0.2411(5) 0.099(3) Uani d . 1 . .
H H52A 0.015 -0.0575 0.2863 0.119 Uiso calc R 1 . .
H H52B -0.0077 -0.0518 0.1958 0.119 Uiso calc R 1 . .
Fe Fe1 0.54845(7) 0.13966(6) 0.14613(4) 0.0385(2) Uani d . 1 . .
Fe Fe2 0.16778(7) 0.29858(7) -0.02081(4) 0.0377(2) Uani d . 1 . .
Fe Fe3 0.35979(7) 0.62537(6) 0.23322(4) 0.0384(2) Uani d . 1 . .
Fe Fe4 -0.10950(6) 0.35814(6) 0.36634(4) 0.0366(2) Uani d . 1 . .
Fe Fe5 0.29176(7) 0.17383(7) 0.49501(4) 0.0428(2) Uani d . 1 . .
O O1 0.2730(3) 0.2911(3) 0.24609(18) 0.0366(8) Uani d . 1 . .
O O2 0.1318(3) 0.1318(3) 0.3036(2) 0.0448(9) Uani d . 1 . .
Si Si1 0.30362(12) 0.33650(11) 0.16111(7) 0.0284(3) Uani d . 1 . .
Si Si2 0.18226(12) 0.26746(12) 0.31584(7) 0.0313(3) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 . 1.425(7) ?
C1 C2 . 1.453(7) ?
C1 Si1 . 1.851(5) ?
C1 Fe1 . 2.065(5) ?
C2 C3 . 1.394(8) ?
C2 Fe1 . 2.029(5) ?
C2 H2 . 0.93 ?
C3 C4 . 1.397(9) ?
C3 Fe1 . 2.041(6) ?
C3 H3 . 0.93 ?
C4 C5 . 1.415(8) ?
C4 Fe1 . 2.035(6) ?
C4 H4 . 0.93 ?
C5 Fe1 . 2.052(5) ?
C5 H5 . 0.93 ?
C6 C10 . 1.383(11) ?
C6 C7 . 1.425(12) ?
C6 Fe1 . 2.040(7) ?
C6 H6 . 0.93 ?
C7 C8 . 1.362(12) ?
C7 Fe1 . 2.027(7) ?
C7 H7 . 0.93 ?
C8 C9 . 1.370(10) ?
C8 Fe1 . 2.058(7) ?
C8 H8 . 0.93 ?
C9 C10 . 1.385(11) ?
C9 Fe1 . 2.033(7) ?
C9 H9 . 0.93 ?
C10 Fe1 . 2.039(6) ?
C10 H10 . 0.93 ?
C11 C12 . 1.427(7) ?
C11 C15 . 1.429(7) ?
C11 Si1 . 1.860(5) ?
C11 Fe2 . 2.055(5) ?
C12 C13 . 1.416(8) ?
C12 Fe2 . 2.045(5) ?
C12 H12 . 0.93 ?
C13 C14 . 1.402(9) ?
C13 Fe2 . 2.050(6) ?
C13 H13 . 0.93 ?
C14 C15 . 1.406(8) ?
C14 Fe2 . 2.045(6) ?
C14 H14 . 0.93 ?
C15 Fe2 . 2.027(5) ?
C15 H15 . 0.93 ?
C16 C20 . 1.379(9) ?
C16 C17 . 1.401(8) ?
C16 Fe2 . 2.057(5) ?
C16 H16 . 0.93 ?
C17 C18 . 1.403(10) ?
C17 Fe2 . 2.071(6) ?
C17 H17 . 0.93 ?
C18 C19 . 1.422(11) ?
C18 Fe2 . 2.050(6) ?
C18 H18 . 0.93 ?
C19 C20 . 1.407(10) ?
C19 Fe2 . 2.026(6) ?
C19 H19 . 0.93 ?
C20 Fe2 . 2.041(6) ?
C20 H20 . 0.93 ?
C21 C22 . 1.434(7) ?
C21 C25 . 1.444(7) ?
C21 Si1 . 1.851(5) ?
C21 Fe3 . 2.061(5) ?
C22 C23 . 1.408(8) ?
C22 Fe3 . 2.024(5) ?
C22 H22 . 0.93 ?
C23 C24 . 1.401(9) ?
C23 Fe3 . 2.030(6) ?
C23 H23 . 0.93 ?
C24 C25 . 1.432(7) ?
C24 Fe3 . 2.034(6) ?
C24 H24 . 0.93 ?
C25 Fe3 . 2.040(5) ?
C25 H25 . 0.93 ?
C26 C27 . 1.360(10) ?
C26 C30 . 1.446(12) ?
C26 Fe3 . 2.024(7) ?
C26 H26 . 0.93 ?
C27 C28 . 1.370(9) ?
C27 Fe3 . 2.042(6) ?
C27 H27 . 0.93 ?
C28 C29 . 1.374(11) ?
C28 Fe3 . 2.048(6) ?
C28 H28 . 0.93 ?
C29 C30 . 1.422(11) ?
C29 Fe3 . 2.021(6) ?
C29 H29 . 0.93 ?
C30 Fe3 . 2.000(6) ?
C30 H30 . 0.93 ?
C31 C35 . 1.437(7) ?
C31 C32 . 1.442(7) ?
C31 Si2 . 1.842(5) ?
C31 Fe4 . 2.045(5) ?
C32 C33 . 1.419(8) ?
C32 Fe4 . 2.034(5) ?
C32 H32 . 0.93 ?
C33 C34 . 1.394(8) ?
C33 Fe4 . 2.056(6) ?
C33 H33 . 0.93 ?
C34 C35 . 1.423(8) ?
C34 Fe4 . 2.046(5) ?
C34 H34 . 0.93 ?
C35 Fe4 . 2.025(5) ?
C35 H35 . 0.93 ?
C36 C40 . 1.372(12) ?
C36 C37 . 1.374(10) ?
C36 Fe4 . 2.018(6) ?
C36 H36 . 0.93 ?
C37 C38 . 1.383(9) ?
C37 Fe4 . 2.045(6) ?
C37 H37 . 0.93 ?
C38 C39 . 1.406(11) ?
C38 Fe4 . 2.033(6) ?
C38 H38 . 0.93 ?
C39 C40 . 1.388(13) ?
C39 Fe4 . 2.016(6) ?
C39 H39 . 0.93 ?
C40 Fe4 . 2.020(7) ?
C40 H40 . 0.93 ?
C41 C42 . 1.435(7) ?
C41 C45 . 1.444(7) ?
C41 Si2 . 1.830(5) ?
C41 Fe5 . 2.065(5) ?
C42 C43 . 1.408(8) ?
C42 Fe5 . 2.028(5) ?
C42 H42 . 0.93 ?
C43 C44 . 1.390(9) ?
C43 Fe5 . 2.031(6) ?
C43 H43 . 0.93 ?
C44 C45 . 1.414(8) ?
C44 Fe5 . 2.026(6) ?
C44 H44 . 0.93 ?
C45 Fe5 . 2.028(6) ?
C45 H45 . 0.93 ?
C46 C47 . 1.397(12) ?
C46 C50 . 1.407(11) ?
C46 Fe5 . 2.035(7) ?
C46 H46 . 0.93 ?
C47 C48 . 1.392(12) ?
C47 Fe5 . 2.023(8) ?
C47 H47 . 0.93 ?
C48 C49 . 1.377(13) ?
C48 Fe5 . 2.035(7) ?
C48 H48 . 0.93 ?
C49 C50 . 1.406(11) ?
C49 Fe5 . 2.041(7) ?
C49 H49 . 0.93 ?
C50 Fe5 . 2.053(7) ?
C50 H50 . 0.93 ?
C51 C52 . 1.291(9) ?
C51 O2 . 1.341(7) ?
C51 H51 . 0.93 ?
C52 H52A . 0.93 ?
C52 H52B . 0.93 ?
O1 Si2 . 1.616(3) ?
O1 Si1 . 1.638(3) ?
O2 Si2 . 1.652(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 . . 105.0(5) ?
C5 C1 Si1 . . 129.6(4) ?
C2 C1 Si1 . . 125.3(4) ?
C5 C1 Fe1 . . 69.3(3) ?
C2 C1 Fe1 . . 67.9(3) ?
Si1 C1 Fe1 . . 128.6(3) ?
C3 C2 C1 . . 109.0(5) ?
C3 C2 Fe1 . . 70.5(3) ?
C1 C2 Fe1 . . 70.5(3) ?
C3 C2 H2 . . 125.5 ?
C1 C2 H2 . . 125.5 ?
Fe1 C2 H2 . . 125.1 ?
C2 C3 C4 . . 108.6(5) ?
C2 C3 Fe1 . . 69.5(3) ?
C4 C3 Fe1 . . 69.7(3) ?
C2 C3 H3 . . 125.7 ?
C4 C3 H3 . . 125.7 ?
Fe1 C3 H3 . . 126.7 ?
C3 C4 C5 . . 108.2(5) ?
C3 C4 Fe1 . . 70.2(4) ?
C5 C4 Fe1 . . 70.4(3) ?
C3 C4 H4 . . 125.9 ?
C5 C4 H4 . . 125.9 ?
Fe1 C4 H4 . . 125.1 ?
C4 C5 C1 . . 109.1(5) ?
C4 C5 Fe1 . . 69.1(3) ?
C1 C5 Fe1 . . 70.2(3) ?
C4 C5 H5 . . 125.4 ?
C1 C5 H5 . . 125.4 ?
Fe1 C5 H5 . . 126.8 ?
C10 C6 C7 . . 106.0(7) ?
C10 C6 Fe1 . . 70.1(4) ?
C7 C6 Fe1 . . 69.0(4) ?
C10 C6 H6 . . 127.0 ?
C7 C6 H6 . . 127.0 ?
Fe1 C6 H6 . . 125.5 ?
C8 C7 C6 . . 108.9(7) ?
C8 C7 Fe1 . . 71.8(4) ?
C6 C7 Fe1 . . 70.0(4) ?
C8 C7 H7 . . 125.6 ?
C6 C7 H7 . . 125.6 ?
Fe1 C7 H7 . . 124.3 ?
C7 C8 C9 . . 107.7(7) ?
C7 C8 Fe1 . . 69.3(4) ?
C9 C8 Fe1 . . 69.5(4) ?
C7 C8 H8 . . 126.1 ?
C9 C8 H8 . . 126.1 ?
Fe1 C8 H8 . . 126.7 ?
C8 C9 C10 . . 109.3(7) ?
C8 C9 Fe1 . . 71.4(4) ?
C10 C9 Fe1 . . 70.3(4) ?
C8 C9 H9 . . 125.3 ?
C10 C9 H9 . . 125.3 ?
Fe1 C9 H9 . . 124.5 ?
C6 C10 C9 . . 108.1(7) ?
C6 C10 Fe1 . . 70.2(4) ?
C9 C10 Fe1 . . 69.9(4) ?
C6 C10 H10 . . 126.0 ?
C9 C10 H10 . . 126.0 ?
Fe1 C10 H10 . . 125.5 ?
C12 C11 C15 . . 105.1(4) ?
C12 C11 Si1 . . 129.3(4) ?
C15 C11 Si1 . . 125.6(4) ?
C12 C11 Fe2 . . 69.3(3) ?
C15 C11 Fe2 . . 68.5(3) ?
Si1 C11 Fe2 . . 128.7(2) ?
C13 C12 C11 . . 109.4(5) ?
C13 C12 Fe2 . . 70.0(3) ?
C11 C12 Fe2 . . 70.0(3) ?
C13 C12 H12 . . 125.3 ?
C11 C12 H12 . . 125.3 ?
Fe2 C12 H12 . . 126.3 ?
C14 C13 C12 . . 107.8(5) ?
C14 C13 Fe2 . . 69.8(4) ?
C12 C13 Fe2 . . 69.6(3) ?
C14 C13 H13 . . 126.1 ?
C12 C13 H13 . . 126.1 ?
Fe2 C13 H13 . . 126.2 ?
C13 C14 C15 . . 107.9(5) ?
C13 C14 Fe2 . . 70.2(4) ?
C15 C14 Fe2 . . 69.1(3) ?
C13 C14 H14 . . 126.1 ?
C15 C14 H14 . . 126.1 ?
Fe2 C14 H14 . . 126.2 ?
C14 C15 C11 . . 109.8(5) ?
C14 C15 Fe2 . . 70.5(3) ?
C11 C15 Fe2 . . 70.5(3) ?
C14 C15 H15 . . 125.1 ?
C11 C15 H15 . . 125.1 ?
Fe2 C15 H15 . . 125.5 ?
C20 C16 C17 . . 109.2(6) ?
C20 C16 Fe2 . . 69.7(4) ?
C17 C16 Fe2 . . 70.7(3) ?
C20 C16 H16 . . 125.4 ?
C17 C16 H16 . . 125.4 ?
Fe2 C16 H16 . . 125.8 ?
C16 C17 C18 . . 108.1(6) ?
C16 C17 Fe2 . . 69.6(3) ?
C18 C17 Fe2 . . 69.3(4) ?
C16 C17 H17 . . 125.9 ?
C18 C17 H17 . . 125.9 ?
Fe2 C17 H17 . . 126.7 ?
C17 C18 C19 . . 106.8(6) ?
C17 C18 Fe2 . . 70.9(3) ?
C19 C18 Fe2 . . 68.7(4) ?
C17 C18 H18 . . 126.6 ?
C19 C18 H18 . . 126.6 ?
Fe2 C18 H18 . . 125.4 ?
C20 C19 C18 . . 108.1(6) ?
C20 C19 Fe2 . . 70.3(4) ?
C18 C19 Fe2 . . 70.5(4) ?
C20 C19 H19 . . 125.9 ?
C18 C19 H19 . . 125.9 ?
Fe2 C19 H19 . . 124.9 ?
C16 C20 C19 . . 107.8(6) ?
C16 C20 Fe2 . . 71.0(3) ?
C19 C20 Fe2 . . 69.2(4) ?
C16 C20 H20 . . 126.1 ?
C19 C20 H20 . . 126.1 ?
Fe2 C20 H20 . . 125.3 ?
C22 C21 C25 . . 105.6(4) ?
C22 C21 Si1 . . 125.2(4) ?
C25 C21 Si1 . . 129.2(4) ?
C22 C21 Fe3 . . 68.1(3) ?
C25 C21 Fe3 . . 68.6(3) ?
Si1 C21 Fe3 . . 129.3(3) ?
C23 C22 C21 . . 110.2(5) ?
C23 C22 Fe3 . . 69.9(3) ?
C21 C22 Fe3 . . 70.9(3) ?
C23 C22 H22 . . 124.9 ?
C21 C22 H22 . . 124.9 ?
Fe3 C22 H22 . . 125.9 ?
C24 C23 C22 . . 107.5(5) ?
C24 C23 Fe3 . . 70.0(3) ?
C22 C23 Fe3 . . 69.5(3) ?
C24 C23 H23 . . 126.3 ?
C22 C23 H23 . . 126.3 ?
Fe3 C23 H23 . . 125.9 ?
C23 C24 C25 . . 109.1(5) ?
C23 C24 Fe3 . . 69.7(3) ?
C25 C24 Fe3 . . 69.7(3) ?
C23 C24 H24 . . 125.5 ?
C25 C24 H24 . . 125.5 ?
Fe3 C24 H24 . . 126.8 ?
C24 C25 C21 . . 107.7(5) ?
C24 C25 Fe3 . . 69.2(3) ?
C21 C25 Fe3 . . 70.2(3) ?
C24 C25 H25 . . 126.1 ?
C21 C25 H25 . . 126.1 ?
Fe3 C25 H25 . . 126.1 ?
C27 C26 C30 . . 107.3(7) ?
C27 C26 Fe3 . . 71.2(4) ?
C30 C26 Fe3 . . 68.0(4) ?
C27 C26 H26 . . 126.3 ?
C30 C26 H26 . . 126.3 ?
Fe3 C26 H26 . . 126.0 ?
C26 C27 C28 . . 109.9(7) ?
C26 C27 Fe3 . . 69.8(4) ?
C28 C27 Fe3 . . 70.6(4) ?
C26 C27 H27 . . 125.1 ?
C28 C27 H27 . . 125.1 ?
Fe3 C27 H27 . . 126.1 ?
C27 C28 C29 . . 109.3(7) ?
C27 C28 Fe3 . . 70.2(4) ?
C29 C28 Fe3 . . 69.2(4) ?
C27 C28 H28 . . 125.4 ?
C29 C28 H28 . . 125.4 ?
Fe3 C28 H28 . . 126.8 ?
C28 C29 C30 . . 107.7(7) ?
C28 C29 Fe3 . . 71.3(4) ?
C30 C29 Fe3 . . 68.5(4) ?
C28 C29 H29 . . 126.1 ?
C30 C29 H29 . . 126.1 ?
Fe3 C29 H29 . . 125.6 ?
C29 C30 C26 . . 105.8(7) ?
C29 C30 Fe3 . . 70.1(4) ?
C26 C30 Fe3 . . 69.9(4) ?
C29 C30 H30 . . 127.1 ?
C26 C30 H30 . . 127.1 ?
Fe3 C30 H30 . . 124.6 ?
C35 C31 C32 . . 105.1(5) ?
C35 C31 Si2 . . 125.7(4) ?
C32 C31 Si2 . . 129.2(4) ?
C35 C31 Fe4 . . 68.6(3) ?
C32 C31 Fe4 . . 68.9(3) ?
Si2 C31 Fe4 . . 127.9(3) ?
C33 C32 C31 . . 109.1(5) ?
C33 C32 Fe4 . . 70.5(3) ?
C31 C32 Fe4 . . 69.7(3) ?
C33 C32 H32 . . 125.5 ?
C31 C32 H32 . . 125.5 ?
Fe4 C32 H32 . . 125.9 ?
C34 C33 C32 . . 108.5(5) ?
C34 C33 Fe4 . . 69.8(3) ?
C32 C33 Fe4 . . 68.9(3) ?
C34 C33 H33 . . 125.7 ?
C32 C33 H33 . . 125.7 ?
Fe4 C33 H33 . . 127.2 ?
C33 C34 C35 . . 108.1(5) ?
C33 C34 Fe4 . . 70.5(3) ?
C35 C34 Fe4 . . 68.7(3) ?
C33 C34 H34 . . 126.0 ?
C35 C34 H34 . . 126.0 ?
Fe4 C34 H34 . . 126.4 ?
C34 C35 C31 . . 109.3(5) ?
C34 C35 Fe4 . . 70.4(3) ?
C31 C35 Fe4 . . 70.1(3) ?
C34 C35 H35 . . 125.4 ?
C31 C35 H35 . . 125.4 ?
Fe4 C35 H35 . . 125.8 ?
C40 C36 C37 . . 110.0(7) ?
C40 C36 Fe4 . . 70.2(4) ?
C37 C36 Fe4 . . 71.3(4) ?
C40 C36 H36 . . 125.0 ?
C37 C36 H36 . . 125.0 ?
Fe4 C36 H36 . . 125.1 ?
C36 C37 C38 . . 107.6(7) ?
C36 C37 Fe4 . . 69.2(4) ?
C38 C37 Fe4 . . 69.7(4) ?
C36 C37 H37 . . 126.2 ?
C38 C37 H37 . . 126.2 ?
Fe4 C37 H37 . . 126.4 ?
C37 C38 C39 . . 107.4(7) ?
C37 C38 Fe4 . . 70.6(4) ?
C39 C38 Fe4 . . 69.0(4) ?
C37 C38 H38 . . 126.3 ?
C39 C38 H38 . . 126.3 ?
Fe4 C38 H38 . . 125.6 ?
C40 C39 C38 . . 108.1(7) ?
C40 C39 Fe4 . . 70.0(4) ?
C38 C39 Fe4 . . 70.3(4) ?
C40 C39 H39 . . 126.0 ?
C38 C39 H39 . . 126.0 ?
Fe4 C39 H39 . . 125.3 ?
C36 C40 C39 . . 106.9(7) ?
C36 C40 Fe4 . . 70.1(4) ?
C39 C40 Fe4 . . 69.8(4) ?
C36 C40 H40 . . 126.5 ?
C39 C40 H40 . . 126.5 ?
Fe4 C40 H40 . . 125.3 ?
C42 C41 C45 . . 104.5(4) ?
C42 C41 Si2 . . 126.1(4) ?
C45 C41 Si2 . . 129.1(4) ?
C42 C41 Fe5 . . 68.1(3) ?
C45 C41 Fe5 . . 67.9(3) ?
Si2 C41 Fe5 . . 133.3(3) ?
C43 C42 C41 . . 109.6(5) ?
C43 C42 Fe5 . . 69.8(3) ?
C41 C42 Fe5 . . 70.9(3) ?
C43 C42 H42 . . 125.2 ?
C41 C42 H42 . . 125.2 ?
Fe5 C42 H42 . . 125.7 ?
C44 C43 C42 . . 108.5(5) ?
C44 C43 Fe5 . . 69.8(4) ?
C42 C43 Fe5 . . 69.6(3) ?
C44 C43 H43 . . 125.7 ?
C42 C43 H43 . . 125.7 ?
Fe5 C43 H43 . . 126.5 ?
C43 C44 C45 . . 108.0(5) ?
C43 C44 Fe5 . . 70.1(4) ?
C45 C44 Fe5 . . 69.6(3) ?
C43 C44 H44 . . 126.0 ?
C45 C44 H44 . . 126.0 ?
Fe5 C44 H44 . . 125.8 ?
C44 C45 C41 . . 109.3(5) ?
C44 C45 Fe5 . . 69.5(3) ?
C41 C45 Fe5 . . 70.7(3) ?
C44 C45 H45 . . 125.3 ?
C41 C45 H45 . . 125.3 ?
Fe5 C45 H45 . . 126.0 ?
C47 C46 C50 . . 106.8(7) ?
C47 C46 Fe5 . . 69.4(4) ?
C50 C46 Fe5 . . 70.6(4) ?
C47 C46 H46 . . 126.6 ?
C50 C46 H46 . . 126.6 ?
Fe5 C46 H46 . . 125.0 ?
C48 C47 C46 . . 108.7(8) ?
C48 C47 Fe5 . . 70.4(5) ?
C46 C47 Fe5 . . 70.3(4) ?
C48 C47 H47 . . 125.7 ?
C46 C47 H47 . . 125.7 ?
Fe5 C47 H47 . . 125.2 ?
C49 C48 C47 . . 108.6(8) ?
C49 C48 Fe5 . . 70.5(5) ?
C47 C48 Fe5 . . 69.5(4) ?
C49 C48 H48 . . 125.7 ?
C47 C48 H48 . . 125.7 ?
Fe5 C48 H48 . . 125.8 ?
C48 C49 C50 . . 107.8(8) ?
C48 C49 Fe5 . . 70.0(4) ?
C50 C49 Fe5 . . 70.4(4) ?
C48 C49 H49 . . 126.1 ?
C50 C49 H49 . . 126.1 ?
Fe5 C49 H49 . . 125.1 ?
C49 C50 C46 . . 108.1(8) ?
C49 C50 Fe5 . . 69.5(4) ?
C46 C50 Fe5 . . 69.2(4) ?
C49 C50 H50 . . 125.9 ?
C46 C50 H50 . . 125.9 ?
Fe5 C50 H50 . . 127.0 ?
C52 C51 O2 . . 123.9(7) ?
C52 C51 H51 . . 118.0 ?
O2 C51 H51 . . 118.0 ?
C51 C52 H52A . . 120.0 ?
C51 C52 H52B . . 120.0 ?
H52A C52 H52B . . 120.0 ?
C7 Fe1 C2 . . 108.2(3) ?
C7 Fe1 C9 . . 65.8(3) ?
C2 Fe1 C9 . . 154.6(3) ?
C7 Fe1 C4 . . 158.1(4) ?
C2 Fe1 C4 . . 67.8(3) ?
C9 Fe1 C4 . . 108.0(3) ?
C7 Fe1 C10 . . 67.0(3) ?
C2 Fe1 C10 . . 163.3(3) ?
C9 Fe1 C10 . . 39.8(3) ?
C4 Fe1 C10 . . 122.8(3) ?
C7 Fe1 C6 . . 41.0(4) ?
C2 Fe1 C6 . . 126.3(3) ?
C9 Fe1 C6 . . 66.7(3) ?
C4 Fe1 C6 . . 158.3(4) ?
C10 Fe1 C6 . . 39.6(3) ?
C7 Fe1 C3 . . 123.1(4) ?
C2 Fe1 C3 . . 40.1(2) ?
C9 Fe1 C3 . . 120.5(3) ?
C4 Fe1 C3 . . 40.1(3) ?
C10 Fe1 C3 . . 156.2(3) ?
C6 Fe1 C3 . . 161.2(4) ?
C7 Fe1 C5 . . 160.0(4) ?
C2 Fe1 C5 . . 68.1(2) ?
C9 Fe1 C5 . . 126.0(3) ?
C4 Fe1 C5 . . 40.5(2) ?
C10 Fe1 C5 . . 110.6(3) ?
C6 Fe1 C5 . . 124.2(3) ?
C3 Fe1 C5 . . 67.6(2) ?
C7 Fe1 C8 . . 39.0(3) ?
C2 Fe1 C8 . . 120.6(3) ?
C9 Fe1 C8 . . 39.1(3) ?
C4 Fe1 C8 . . 123.0(3) ?
C10 Fe1 C8 . . 66.5(3) ?
C6 Fe1 C8 . . 67.2(3) ?
C3 Fe1 C8 . . 106.6(3) ?
C5 Fe1 C8 . . 160.2(3) ?
C7 Fe1 C1 . . 123.6(3) ?
C2 Fe1 C1 . . 41.6(2) ?
C9 Fe1 C1 . . 162.5(3) ?
C4 Fe1 C1 . . 68.7(2) ?
C10 Fe1 C1 . . 126.5(3) ?
C6 Fe1 C1 . . 109.6(3) ?
C3 Fe1 C1 . . 68.8(2) ?
C5 Fe1 C1 . . 40.51(19) ?
C8 Fe1 C1 . . 157.2(3) ?
C19 Fe2 C15 . . 118.5(3) ?
C19 Fe2 C20 . . 40.5(3) ?
C15 Fe2 C20 . . 106.7(3) ?
C19 Fe2 C14 . . 105.7(3) ?
C15 Fe2 C14 . . 40.4(2) ?
C20 Fe2 C14 . . 123.8(3) ?
C19 Fe2 C12 . . 162.7(3) ?
C15 Fe2 C12 . . 67.7(2) ?
C20 Fe2 C12 . . 156.5(3) ?
C14 Fe2 C12 . . 67.7(2) ?
C19 Fe2 C18 . . 40.8(3) ?
C15 Fe2 C18 . . 153.9(3) ?
C20 Fe2 C18 . . 68.1(3) ?
C14 Fe2 C18 . . 119.7(3) ?
C12 Fe2 C18 . . 127.1(3) ?
C19 Fe2 C13 . . 124.4(3) ?
C15 Fe2 C13 . . 67.7(2) ?
C20 Fe2 C13 . . 160.6(3) ?
C14 Fe2 C13 . . 40.0(3) ?
C12 Fe2 C13 . . 40.5(2) ?
C18 Fe2 C13 . . 108.3(3) ?
C19 Fe2 C11 . . 153.9(3) ?
C15 Fe2 C11 . . 41.0(2) ?
C20 Fe2 C11 . . 119.9(3) ?
C14 Fe2 C11 . . 68.9(2) ?
C12 Fe2 C11 . . 40.8(2) ?
C18 Fe2 C11 . . 164.1(3) ?
C13 Fe2 C11 . . 68.9(2) ?
C19 Fe2 C16 . . 66.9(3) ?
C15 Fe2 C16 . . 126.0(2) ?
C20 Fe2 C16 . . 39.3(3) ?
C14 Fe2 C16 . . 160.9(3) ?
C12 Fe2 C16 . . 124.3(2) ?
C18 Fe2 C16 . . 67.1(3) ?
C13 Fe2 C16 . . 158.6(3) ?
C11 Fe2 C16 . . 109.4(2) ?
C19 Fe2 C17 . . 67.2(3) ?
C15 Fe2 C17 . . 163.6(2) ?
C20 Fe2 C17 . . 66.9(3) ?
C14 Fe2 C17 . . 155.8(3) ?
C12 Fe2 C17 . . 111.8(2) ?
C18 Fe2 C17 . . 39.8(3) ?
C13 Fe2 C17 . . 123.4(3) ?
C11 Fe2 C17 . . 127.7(2) ?
C16 Fe2 C17 . . 39.7(2) ?
C30 Fe3 C29 . . 41.4(3) ?
C30 Fe3 C22 . . 167.1(4) ?
C29 Fe3 C22 . . 149.9(3) ?
C30 Fe3 C26 . . 42.1(3) ?
C29 Fe3 C26 . . 68.8(3) ?
C22 Fe3 C26 . . 127.3(3) ?
C30 Fe3 C23 . . 151.7(4) ?
C29 Fe3 C23 . . 115.9(3) ?
C22 Fe3 C23 . . 40.6(2) ?
C26 Fe3 C23 . . 162.4(4) ?
C30 Fe3 C24 . . 119.7(4) ?
C29 Fe3 C24 . . 107.0(3) ?
C22 Fe3 C24 . . 67.9(2) ?
C26 Fe3 C24 . . 157.0(3) ?
C23 Fe3 C24 . . 40.3(2) ?
C30 Fe3 C25 . . 109.4(3) ?
C29 Fe3 C25 . . 128.1(3) ?
C22 Fe3 C25 . . 68.7(2) ?
C26 Fe3 C25 . . 122.7(3) ?
C23 Fe3 C25 . . 69.1(2) ?
C24 Fe3 C25 . . 41.1(2) ?
C30 Fe3 C27 . . 68.0(3) ?
C29 Fe3 C27 . . 66.8(3) ?
C22 Fe3 C27 . . 108.3(3) ?
C26 Fe3 C27 . . 39.1(3) ?
C23 Fe3 C27 . . 125.1(3) ?
C24 Fe3 C27 . . 161.7(3) ?
C25 Fe3 C27 . . 155.9(2) ?
C30 Fe3 C28 . . 67.8(3) ?
C29 Fe3 C28 . . 39.5(3) ?
C22 Fe3 C28 . . 117.7(3) ?
C26 Fe3 C28 . . 66.6(3) ?
C23 Fe3 C28 . . 105.6(3) ?
C24 Fe3 C28 . . 125.3(3) ?
C25 Fe3 C28 . . 164.0(3) ?
C27 Fe3 C28 . . 39.2(3) ?
C30 Fe3 C21 . . 129.1(3) ?
C29 Fe3 C21 . . 167.3(3) ?
C22 Fe3 C21 . . 41.1(2) ?
C26 Fe3 C21 . . 109.8(2) ?
C23 Fe3 C21 . . 69.4(2) ?
C24 Fe3 C21 . . 69.1(2) ?
C25 Fe3 C21 . . 41.24(19) ?
C27 Fe3 C21 . . 120.6(2) ?
C28 Fe3 C21 . . 152.6(3) ?
C39 Fe4 C36 . . 66.7(3) ?
C39 Fe4 C40 . . 40.2(4) ?
C36 Fe4 C40 . . 39.7(3) ?
C39 Fe4 C35 . . 123.4(3) ?
C36 Fe4 C35 . . 119.8(3) ?
C40 Fe4 C35 . . 105.4(3) ?
C39 Fe4 C38 . . 40.6(3) ?
C36 Fe4 C38 . . 66.6(3) ?
C40 Fe4 C38 . . 67.8(3) ?
C35 Fe4 C38 . . 161.7(3) ?
C39 Fe4 C32 . . 158.0(4) ?
C36 Fe4 C32 . . 126.3(3) ?
C40 Fe4 C32 . . 161.0(4) ?
C35 Fe4 C32 . . 68.6(2) ?
C38 Fe4 C32 . . 123.3(3) ?
C39 Fe4 C37 . . 67.2(3) ?
C36 Fe4 C37 . . 39.5(3) ?
C40 Fe4 C37 . . 67.2(3) ?
C35 Fe4 C37 . . 155.3(3) ?
C38 Fe4 C37 . . 39.6(3) ?
C32 Fe4 C37 . . 110.3(2) ?
C39 Fe4 C31 . . 159.4(4) ?
C36 Fe4 C31 . . 106.6(3) ?
C40 Fe4 C31 . . 122.2(3) ?
C35 Fe4 C31 . . 41.3(2) ?
C38 Fe4 C31 . . 156.8(3) ?
C32 Fe4 C31 . . 41.4(2) ?
C37 Fe4 C31 . . 121.0(2) ?
C39 Fe4 C34 . . 107.7(3) ?
C36 Fe4 C34 . . 154.9(3) ?
C40 Fe4 C34 . . 120.0(4) ?
C35 Fe4 C34 . . 40.9(2) ?
C38 Fe4 C34 . . 126.3(3) ?
C32 Fe4 C34 . . 68.0(2) ?
C37 Fe4 C34 . . 163.4(3) ?
C31 Fe4 C34 . . 69.5(2) ?
C39 Fe4 C33 . . 122.5(4) ?
C36 Fe4 C33 . . 164.0(3) ?
C40 Fe4 C33 . . 155.6(4) ?
C35 Fe4 C33 . . 68.0(2) ?
C38 Fe4 C33 . . 110.7(3) ?
C32 Fe4 C33 . . 40.6(2) ?
C37 Fe4 C33 . . 128.3(3) ?
C31 Fe4 C33 . . 69.2(2) ?
C34 Fe4 C33 . . 39.7(2) ?
C47 Fe5 C44 . . 156.6(4) ?
C47 Fe5 C42 . . 111.0(3) ?
C44 Fe5 C42 . . 68.2(2) ?
C47 Fe5 C45 . . 162.3(4) ?
C44 Fe5 C45 . . 40.8(2) ?
C42 Fe5 C45 . . 68.3(2) ?
C47 Fe5 C43 . . 123.7(3) ?
C44 Fe5 C43 . . 40.1(3) ?
C42 Fe5 C43 . . 40.6(2) ?
C45 Fe5 C43 . . 68.0(2) ?
C47 Fe5 C46 . . 40.3(3) ?
C44 Fe5 C46 . . 159.1(4) ?
C42 Fe5 C46 . . 125.7(3) ?
C45 Fe5 C46 . . 124.8(3) ?
C43 Fe5 C46 . . 160.5(4) ?
C47 Fe5 C48 . . 40.1(4) ?
C44 Fe5 C48 . . 119.7(3) ?
C42 Fe5 C48 . . 124.9(3) ?
C45 Fe5 C48 . . 155.2(4) ?
C43 Fe5 C48 . . 107.2(3) ?
C46 Fe5 C48 . . 67.7(3) ?
C47 Fe5 C49 . . 67.2(4) ?
C44 Fe5 C49 . . 104.6(3) ?
C42 Fe5 C49 . . 158.3(3) ?
C45 Fe5 C49 . . 120.4(3) ?
C43 Fe5 C49 . . 120.9(3) ?
C46 Fe5 C49 . . 67.9(3) ?
C48 Fe5 C49 . . 39.5(4) ?
C47 Fe5 C50 . . 67.0(4) ?
C44 Fe5 C50 . . 121.7(3) ?
C42 Fe5 C50 . . 160.9(3) ?
C45 Fe5 C50 . . 107.6(3) ?
C43 Fe5 C50 . . 156.9(3) ?
C46 Fe5 C50 . . 40.3(3) ?
C48 Fe5 C50 . . 66.8(3) ?
C49 Fe5 C50 . . 40.2(3) ?
C47 Fe5 C41 . . 126.3(3) ?
C44 Fe5 C41 . . 69.5(2) ?
C42 Fe5 C41 . . 41.0(2) ?
C45 Fe5 C41 . . 41.3(2) ?
C43 Fe5 C41 . . 69.1(2) ?
C46 Fe5 C41 . . 109.6(3) ?
C48 Fe5 C41 . . 162.0(4) ?
C49 Fe5 C41 . . 157.7(3) ?
C50 Fe5 C41 . . 123.5(3) ?
Si2 O1 Si1 . . 152.9(2) ?
C51 O2 Si2 . . 128.7(4) ?
O1 Si1 C21 . . 111.0(2) ?
O1 Si1 C1 . . 108.8(2) ?
C21 Si1 C1 . . 107.7(2) ?
O1 Si1 C11 . . 108.2(2) ?
C21 Si1 C11 . . 109.7(2) ?
C1 Si1 C11 . . 111.4(2) ?
O1 Si2 O2 . . 107.35(19) ?
O1 Si2 C41 . . 107.6(2) ?
O2 Si2 C41 . . 109.0(2) ?
O1 Si2 C31 . . 109.4(2) ?
O2 Si2 C31 . . 110.0(2) ?
C41 Si2 C31 . . 113.3(2) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C8_00678c
_database_code_depnum_ccdc_archive 'CCDC 1556611'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            F3C56Cl_oct
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Fe4 O3 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         898.36

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   12.9028(4)
_cell_length_b                   21.3942(6)
_cell_length_c                   14.7802(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.4130(10)
_cell_angle_gamma                90
_cell_volume                     3823.79(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.4056
_cell_measurement_theta_max      26.3635
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848

_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.73

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            110301
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             7005
_reflns_number_gt                6110
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.1083
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0793P)²+1.4351P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.87258(3) 0.417208(18) 0.82048(3) 0.04440(12) Uani d . 1 . .
Fe Fe2 0.44348(3) 0.368107(19) 0.48410(3) 0.04212(12) Uani d . 1 . .
Fe Fe3 0.96895(3) 0.133789(15) 0.49127(2) 0.03271(11) Uani d . 1 . .
Fe Fe4 0.83608(3) 0.382312(16) 0.31547(3) 0.04068(12) Uani d . 1 . .
O O1 0.82990(14) 0.32767(8) 0.57053(13) 0.0430(4) Uani d . 1 . .
Si Si1 0.72557(5) 0.34586(3) 0.60222(4) 0.03307(15) Uani d . 1 . .
Si Si2 0.90938(5) 0.28734(3) 0.52836(5) 0.03258(15) Uani d . 1 . .
C C1 0.7596(2) 0.41379(11) 0.68365(16) 0.0383(5) Uani d . 1 . .
C C2 0.8420(2) 0.46001(12) 0.69106(19) 0.0500(6) Uani d . 1 . .
H H2 0.8886 0.4608 0.6552 0.06 Uiso calc R 1 . .
C C3 0.8413(3) 0.50446(14) 0.7620(2) 0.0665(9) Uani d . 1 . .
H H3 0.8873 0.5391 0.7808 0.08 Uiso calc R 1 . .
C C4 0.7594(3) 0.48716(17) 0.7988(2) 0.0723(11) Uani d . 1 . .
H H4 0.7414 0.5084 0.8462 0.087 Uiso calc R 1 . .
C C5 0.7084(2) 0.43190(15) 0.75168(19) 0.0558(7) Uani d . 1 . .
H H5 0.6511 0.4107 0.7629 0.067 Uiso calc R 1 . .
C C6 0.9517(7) 0.3353(3) 0.8443(4) 0.139(3) Uani d . 1 . .
H H6 0.9439 0.3049 0.7974 0.167 Uiso calc R 1 . .
C C7 1.0285(4) 0.3829(3) 0.8692(3) 0.1068(17) Uani d . 1 . .
H H7 1.0826 0.39 0.8421 0.128 Uiso calc R 1 . .
C C8 1.0120(4) 0.4181(2) 0.9405(3) 0.0932(14) Uani d . 1 . .
H H8 1.0521 0.4534 0.9693 0.112 Uiso calc R 1 . .
C C9 0.9267(5) 0.3924(4) 0.9617(3) 0.1145(19) Uani d . 1 . .
H H9 0.8992 0.407 1.0082 0.137 Uiso calc R 1 . .
C C10 0.8879(6) 0.3416(4) 0.9033(6) 0.147(3) Uani d . 1 . .
H H10 0.8296 0.3159 0.9029 0.177 Uiso calc R 1 . .
C C11 0.6059(2) 0.36466(11) 0.49387(17) 0.0369(5) Uani d . 1 . .
C C12 0.5609(2) 0.42643(13) 0.4691(2) 0.0452(6) Uani d . 1 . .
H H12 0.5875 0.4624 0.5049 0.054 Uiso calc R 1 . .
C C13 0.4697(2) 0.42356(18) 0.3815(2) 0.0613(9) Uani d . 1 . .
H H13 0.4263 0.4571 0.3499 0.074 Uiso calc R 1 . .
C C14 0.4560(2) 0.36057(19) 0.3505(2) 0.0645(9) Uani d . 1 . .
H H14 0.4019 0.3455 0.295 0.077 Uiso calc R 1 . .
C C15 0.5385(2) 0.32454(15) 0.41832(19) 0.0498(7) Uani d . 1 . .
H H15 0.5478 0.2816 0.4147 0.06 Uiso calc R 1 . .
C C16 0.4337(3) 0.34271(17) 0.6138(2) 0.0603(8) Uani d . 1 . .
H H16 0.4928 0.3318 0.6688 0.072 Uiso calc R 1 . .
C C17 0.3932(3) 0.40292(18) 0.5906(3) 0.0687(9) Uani d . 1 . .
H H17 0.42 0.4387 0.6269 0.082 Uiso calc R 1 . .
C C18 0.3046(3) 0.4000(3) 0.5027(3) 0.0946(15) Uani d . 1 . .
H H18 0.2619 0.4334 0.4697 0.114 Uiso calc R 1 . .
C C19 0.2920(3) 0.3356(3) 0.4730(3) 0.0968(16) Uani d . 1 . .
H H19 0.2394 0.3196 0.4173 0.116 Uiso calc R 1 . .
C C20 0.3735(3) 0.30120(17) 0.5432(3) 0.0689(9) Uani d . 1 . .
H H20 0.3849 0.2583 0.5426 0.083 Uiso calc R 1 . .
C C21 0.89594(19) 0.20299(10) 0.54552(16) 0.0334(5) Uani d . 1 . .
C C22 0.9656(2) 0.16343(12) 0.62186(17) 0.0396(5) Uani d . 1 . .
H H22 1.0263 0.1766 0.6739 0.048 Uiso calc R 1 . .
C C23 0.9260(2) 0.10130(12) 0.60408(19) 0.0464(6) Uani d . 1 . .
H H23 0.956 0.0668 0.6426 0.056 Uiso calc R 1 . .
C C24 0.8331(2) 0.10057(12) 0.5177(2) 0.0482(6) Uani d . 1 . .
H H24 0.7914 0.0657 0.4895 0.058 Uiso calc R 1 . .
C C25 0.8148(2) 0.16253(11) 0.48190(19) 0.0416(6) Uani d . 1 . .
H H25 0.7587 0.175 0.4257 0.05 Uiso calc R 1 . .
C C26 1.0816(2) 0.17393(13) 0.4399(2) 0.0501(7) Uani d . 1 . .
H H26 1.1077 0.2147 0.4513 0.06 Uiso calc R 1 . .
C C27 1.1294(2) 0.12124(13) 0.4967(2) 0.0490(6) Uani d . 1 . .
H H27 1.1923 0.1213 0.5521 0.059 Uiso calc R 1 . .
C C28 1.0650(3) 0.06866(13) 0.4549(2) 0.0524(7) Uani d . 1 . .
H H28 1.0778 0.0279 0.4779 0.063 Uiso calc R 1 . .
C C29 0.9772(3) 0.08882(15) 0.3717(2) 0.0576(8) Uani d . 1 . .
H H29 0.9225 0.0635 0.3303 0.069 Uiso calc R 1 . .
C C30 0.9871(3) 0.15397(15) 0.3627(2) 0.0554(7) Uani d . 1 . .
H H30 0.9401 0.1792 0.3146 0.066 Uiso calc R 1 . .
C C31 0.8780(2) 0.30321(11) 0.39920(18) 0.0388(5) Uani d . 1 . .
C C32 0.9548(2) 0.31544(13) 0.3505(2) 0.0521(7) Uani d . 1 . .
H H32 1.0302 0.3225 0.3803 0.063 Uiso calc R 1 . .
C C33 0.8963(3) 0.31491(14) 0.2492(2) 0.0628(8) Uani d . 1 . .
H H33 0.9272 0.3214 0.2018 0.075 Uiso calc R 1 . .
C C34 0.7848(3) 0.30311(13) 0.2328(2) 0.0583(8) Uani d . 1 . .
H H34 0.7287 0.3004 0.1728 0.07 Uiso calc R 1 . .
C C35 0.7722(2) 0.29604(11) 0.32356(19) 0.0459(6) Uani d . 1 . .
H H35 0.7059 0.288 0.3329 0.055 Uiso calc R 1 . .
C C36 0.8239(3) 0.45386(13) 0.4020(2) 0.0674(9) Uani d . 1 . .
H H36 0.8314 0.4505 0.4667 0.081 Uiso calc R 1 . .
C C37 0.9096(3) 0.46506(15) 0.3667(3) 0.0778(10) Uani d . 1 . .
H H37 0.9839 0.4704 0.4037 0.093 Uiso calc R 1 . .
C C38 0.8636(4) 0.46684(15) 0.2655(3) 0.0766(11) Uani d . 1 . .
H H38 0.9018 0.4736 0.2233 0.092 Uiso calc R 1 . .
C C39 0.7491(3) 0.45648(14) 0.2396(2) 0.0666(9) Uani d . 1 . .
H H39 0.6981 0.4551 0.177 0.08 Uiso calc R 1 . .
C C40 0.7256(3) 0.44864(13) 0.3240(3) 0.0618(8) Uani d . 1 . .
H H40 0.6561 0.4412 0.3276 0.074 Uiso calc R 1 . .
C C41 0.6664(3) 0.22931(15) 0.6331(3) 0.0751(10) Uani d . 1 . .
H H41 0.6515 0.2216 0.5678 0.09 Uiso calc R 1 . .
C C42 0.6527(4) 0.1848(2) 0.6808(4) 0.1025(15) Uani d . 1 . .
H H42A 0.6664 0.1896 0.7465 0.123 Uiso calc R 1 . .
H H42B 0.6288 0.1465 0.6511 0.123 Uiso calc R 1 . .
C C43 1.0850(3) 0.35869(14) 0.6244(3) 0.0671(9) Uani d . 1 . .
H H43 1.0412 0.394 0.6034 0.081 Uiso calc R 1 . .
C C44 1.1827(3) 0.36766(16) 0.6814(3) 0.0669(9) Uani d . 1 . .
H H44A 1.2299 0.3339 0.7045 0.08 Uiso calc R 1 . .
H H44B 1.2075 0.4081 0.7003 0.08 Uiso calc R 1 . .
O O2 0.70035(17) 0.28753(9) 0.66369(14) 0.0545(5) Uani d . 1 . .
O O3 1.03825(14) 0.30396(9) 0.59132(15) 0.0536(5) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C6 . 1.997(4) ?
Fe1 C10 . 1.997(5) ?
Fe1 C7 . 2.023(4) ?
Fe1 C9 . 2.027(4) ?
Fe1 C5 . 2.029(3) ?
Fe1 C4 . 2.037(3) ?
Fe1 C2 . 2.031(3) ?
Fe1 C3 . 2.038(3) ?
Fe1 C8 . 2.039(3) ?
Fe1 C1 . 2.041(2) ?
Fe2 C18 . 2.024(3) ?
Fe2 C19 . 2.027(3) ?
Fe2 C12 . 2.034(3) ?
Fe2 C15 . 2.037(3) ?
Fe2 C16 . 2.038(3) ?
Fe2 C17 . 2.041(3) ?
Fe2 C14 . 2.042(3) ?
Fe2 C13 . 2.044(3) ?
Fe2 C20 . 2.045(3) ?
Fe2 C11 . 2.051(2) ?
Fe3 C25 . 2.040(2) ?
Fe3 C30 . 2.041(3) ?
Fe3 C22 . 2.046(2) ?
Fe3 C29 . 2.047(3) ?
Fe3 C26 . 2.048(3) ?
Fe3 C24 . 2.051(3) ?
Fe3 C23 . 2.053(3) ?
Fe3 C28 . 2.057(3) ?
Fe3 C27 . 2.061(3) ?
Fe3 C21 . 2.061(2) ?
Fe4 C32 . 2.027(3) ?
Fe4 C37 . 2.027(3) ?
Fe4 C38 . 2.031(3) ?
Fe4 C36 . 2.036(3) ?
Fe4 C39 . 2.039(3) ?
Fe4 C35 . 2.042(3) ?
Fe4 C33 . 2.043(3) ?
Fe4 C40 . 2.047(3) ?
Fe4 C31 . 2.055(2) ?
Fe4 C34 . 2.059(3) ?
O1 Si1 . 1.6195(17) ?
O1 Si2 . 1.6219(16) ?
Si1 O2 . 1.6416(19) ?
Si1 C11 . 1.840(3) ?
Si1 C1 . 1.840(2) ?
Si2 O3 . 1.6365(18) ?
Si2 C21 . 1.839(2) ?
Si2 C31 . 1.840(3) ?
C1 C2 . 1.428(4) ?
C1 C5 . 1.435(4) ?
C2 C3 . 1.418(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.396(5) ?
C3 H3 . 0.93 ?
C4 C5 . 1.412(5) ?
C4 H4 . 0.93 ?
C5 H5 . 0.93 ?
C6 C7 . 1.378(8) ?
C6 C10 . 1.399(9) ?
C6 H6 . 0.93 ?
C7 C8 . 1.370(6) ?
C7 H7 . 0.93 ?
C8 C9 . 1.362(7) ?
C8 H8 . 0.93 ?
C9 C10 . 1.371(9) ?
C9 H9 . 0.93 ?
C10 H10 . 0.93 ?
C11 C15 . 1.436(4) ?
C11 C12 . 1.438(4) ?
C12 C13 . 1.415(4) ?
C12 H12 . 0.93 ?
C13 C14 . 1.414(5) ?
C13 H13 . 0.93 ?
C14 C15 . 1.410(4) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C20 . 1.384(5) ?
C16 C17 . 1.387(5) ?
C16 H16 . 0.93 ?
C17 C18 . 1.402(6) ?
C17 H17 . 0.93 ?
C18 C19 . 1.438(7) ?
C18 H18 . 0.93 ?
C19 C20 . 1.400(6) ?
C19 H19 . 0.93 ?
C20 H20 . 0.93 ?
C21 C25 . 1.429(3) ?
C21 C22 . 1.446(3) ?
C22 C23 . 1.415(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.414(4) ?
C23 H23 . 0.93 ?
C24 C25 . 1.416(4) ?
C24 H24 . 0.93 ?
C25 H25 . 0.93 ?
C26 C27 . 1.413(4) ?
C26 C30 . 1.414(4) ?
C26 H26 . 0.93 ?
C27 C28 . 1.407(4) ?
C27 H27 . 0.93 ?
C28 C29 . 1.418(4) ?
C28 H28 . 0.93 ?
C29 C30 . 1.410(4) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C31 C32 . 1.436(4) ?
C31 C35 . 1.440(4) ?
C32 C33 . 1.423(5) ?
C32 H32 . 0.93 ?
C33 C34 . 1.396(5) ?
C33 H33 . 0.93 ?
C34 C35 . 1.414(4) ?
C34 H34 . 0.93 ?
C35 H35 . 0.93 ?
C36 C40 . 1.389(5) ?
C36 C37 . 1.399(5) ?
C36 H36 . 0.93 ?
C37 C38 . 1.405(5) ?
C37 H37 . 0.93 ?
C38 C39 . 1.409(5) ?
C38 H38 . 0.93 ?
C39 C40 . 1.394(5) ?
C39 H39 . 0.93 ?
C40 H40 . 0.93 ?
C41 C42 . 1.234(5) ?
C41 O2 . 1.345(4) ?
C41 H41 . 0.93 ?
C42 H42A . 0.93 ?
C42 H42B . 0.93 ?
C43 C44 . 1.262(4) ?
C43 O3 . 1.330(3) ?
C43 H43 . 0.93 ?
C44 H44A . 0.93 ?
C44 H44B . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 Fe1 C10 . . 41.0(3) ?
C6 Fe1 C7 . . 40.1(2) ?
C10 Fe1 C7 . . 67.3(3) ?
C6 Fe1 C9 . . 67.5(2) ?
C10 Fe1 C9 . . 39.8(3) ?
C7 Fe1 C9 . . 66.2(2) ?
C6 Fe1 C5 . . 127.2(3) ?
C10 Fe1 C5 . . 107.2(2) ?
C7 Fe1 C5 . . 165.7(2) ?
C9 Fe1 C5 . . 118.75(19) ?
C6 Fe1 C4 . . 165.3(3) ?
C10 Fe1 C4 . . 127.2(3) ?
C7 Fe1 C4 . . 153.1(2) ?
C9 Fe1 C4 . . 108.96(19) ?
C5 Fe1 C4 . . 40.66(13) ?
C6 Fe1 C2 . . 118.8(2) ?
C10 Fe1 C2 . . 152.6(3) ?
C7 Fe1 C2 . . 109.96(18) ?
C9 Fe1 C2 . . 166.3(2) ?
C5 Fe1 C2 . . 68.42(13) ?
C4 Fe1 C2 . . 68.12(14) ?
C6 Fe1 C3 . . 153.2(3) ?
C10 Fe1 C3 . . 164.8(3) ?
C7 Fe1 C3 . . 120.6(2) ?
C9 Fe1 C3 . . 128.5(2) ?
C5 Fe1 C3 . . 68.13(14) ?
C4 Fe1 C3 . . 40.08(16) ?
C2 Fe1 C3 . . 40.78(12) ?
C6 Fe1 C8 . . 67.2(2) ?
C10 Fe1 C8 . . 66.8(2) ?
C7 Fe1 C8 . . 39.43(18) ?
C9 Fe1 C8 . . 39.1(2) ?
C5 Fe1 C8 . . 152.22(16) ?
C4 Fe1 C8 . . 119.79(16) ?
C2 Fe1 C8 . . 129.60(19) ?
C3 Fe1 C8 . . 110.15(17) ?
C6 Fe1 C1 . . 106.74(16) ?
C10 Fe1 C1 . . 117.5(2) ?
C7 Fe1 C1 . . 128.15(16) ?
C9 Fe1 C1 . . 151.8(2) ?
C5 Fe1 C1 . . 41.31(10) ?
C4 Fe1 C1 . . 69.21(10) ?
C2 Fe1 C1 . . 41.05(11) ?
C3 Fe1 C1 . . 69.20(11) ?
C8 Fe1 C1 . . 166.18(17) ?
C18 Fe2 C19 . . 41.58(19) ?
C18 Fe2 C12 . . 122.48(18) ?
C19 Fe2 C12 . . 159.40(19) ?
C18 Fe2 C15 . . 158.11(18) ?
C19 Fe2 C15 . . 121.88(17) ?
C12 Fe2 C15 . . 68.50(12) ?
C18 Fe2 C16 . . 67.29(15) ?
C19 Fe2 C16 . . 67.07(15) ?
C12 Fe2 C16 . . 123.97(13) ?
C15 Fe2 C16 . . 124.88(13) ?
C18 Fe2 C17 . . 40.34(17) ?
C19 Fe2 C17 . . 68.35(17) ?
C12 Fe2 C17 . . 108.01(13) ?
C15 Fe2 C17 . . 160.25(14) ?
C16 Fe2 C17 . . 39.77(14) ?
C18 Fe2 C14 . . 122.01(16) ?
C19 Fe2 C14 . . 107.07(14) ?
C12 Fe2 C14 . . 68.30(13) ?
C15 Fe2 C14 . . 40.44(13) ?
C16 Fe2 C14 . . 159.99(16) ?
C17 Fe2 C14 . . 158.10(15) ?
C18 Fe2 C13 . . 106.77(15) ?
C19 Fe2 C13 . . 122.92(16) ?
C12 Fe2 C13 . . 40.63(12) ?
C15 Fe2 C13 . . 68.22(13) ?
C16 Fe2 C13 . . 158.88(15) ?
C17 Fe2 C13 . . 122.65(15) ?
C14 Fe2 C13 . . 40.51(14) ?
C18 Fe2 C20 . . 68.49(17) ?
C19 Fe2 C20 . . 40.24(18) ?
C12 Fe2 C20 . . 158.94(14) ?
C15 Fe2 C20 . . 108.24(14) ?
C16 Fe2 C20 . . 39.62(14) ?
C17 Fe2 C20 . . 67.61(14) ?
C14 Fe2 C20 . . 123.61(15) ?
C13 Fe2 C20 . . 159.31(15) ?
C18 Fe2 C11 . . 159.08(19) ?
C19 Fe2 C11 . . 157.8(2) ?
C12 Fe2 C11 . . 41.23(10) ?
C15 Fe2 C11 . . 41.13(10) ?
C16 Fe2 C11 . . 108.73(12) ?
C17 Fe2 C11 . . 123.40(13) ?
C14 Fe2 C11 . . 69.02(11) ?
C13 Fe2 C11 . . 69.14(11) ?
C20 Fe2 C11 . . 122.53(13) ?
C25 Fe3 C30 . . 107.40(12) ?
C25 Fe3 C22 . . 68.28(10) ?
C30 Fe3 C22 . . 149.31(12) ?
C25 Fe3 C29 . . 115.22(12) ?
C30 Fe3 C29 . . 40.37(12) ?
C22 Fe3 C29 . . 169.85(12) ?
C25 Fe3 C26 . . 130.50(11) ?
C30 Fe3 C26 . . 40.46(12) ?
C22 Fe3 C26 . . 118.09(11) ?
C29 Fe3 C26 . . 67.65(12) ?
C25 Fe3 C24 . . 40.51(11) ?
C30 Fe3 C24 . . 129.35(13) ?
C22 Fe3 C24 . . 68.11(11) ?
C29 Fe3 C24 . . 107.86(12) ?
C26 Fe3 C24 . . 168.43(12) ?
C25 Fe3 C23 . . 67.93(11) ?
C30 Fe3 C23 . . 168.32(13) ?
C22 Fe3 C23 . . 40.40(11) ?
C29 Fe3 C23 . . 130.69(13) ?
C26 Fe3 C23 . . 150.51(12) ?
C24 Fe3 C23 . . 40.31(11) ?
C25 Fe3 C28 . . 148.06(11) ?
C30 Fe3 C28 . . 67.96(12) ?
C22 Fe3 C28 . . 131.99(11) ?
C29 Fe3 C28 . . 40.42(12) ?
C26 Fe3 C28 . . 67.49(11) ?
C24 Fe3 C28 . . 116.61(11) ?
C23 Fe3 C28 . . 109.91(11) ?
C25 Fe3 C27 . . 169.80(11) ?
C30 Fe3 C27 . . 67.91(12) ?
C22 Fe3 C27 . . 110.77(11) ?
C29 Fe3 C27 . . 67.58(12) ?
C26 Fe3 C27 . . 40.21(11) ?
C24 Fe3 C27 . . 149.41(11) ?
C23 Fe3 C27 . . 118.42(11) ?
C28 Fe3 C27 . . 39.95(12) ?
C25 Fe3 C21 . . 40.78(9) ?
C30 Fe3 C21 . . 115.27(11) ?
C22 Fe3 C21 . . 41.21(9) ?
C29 Fe3 C21 . . 147.33(11) ?
C26 Fe3 C21 . . 108.83(10) ?
C24 Fe3 C21 . . 68.77(10) ?
C23 Fe3 C21 . . 68.76(10) ?
C28 Fe3 C21 . . 170.71(11) ?
C27 Fe3 C21 . . 131.87(10) ?
C32 Fe4 C37 . . 107.90(14) ?
C32 Fe4 C38 . . 120.59(14) ?
C37 Fe4 C38 . . 40.50(15) ?
C32 Fe4 C36 . . 125.96(14) ?
C37 Fe4 C36 . . 40.28(15) ?
C38 Fe4 C36 . . 67.72(14) ?
C32 Fe4 C39 . . 155.76(13) ?
C37 Fe4 C39 . . 67.79(15) ?
C38 Fe4 C39 . . 40.51(15) ?
C36 Fe4 C39 . . 67.19(13) ?
C32 Fe4 C35 . . 68.37(12) ?
C37 Fe4 C35 . . 156.02(14) ?
C38 Fe4 C35 . . 162.10(15) ?
C36 Fe4 C35 . . 121.44(13) ?
C39 Fe4 C35 . . 125.44(14) ?
C32 Fe4 C33 . . 40.92(13) ?
C37 Fe4 C33 . . 126.08(16) ?
C38 Fe4 C33 . . 108.07(13) ?
C36 Fe4 C33 . . 163.27(16) ?
C39 Fe4 C33 . . 120.93(13) ?
C35 Fe4 C33 . . 67.58(13) ?
C32 Fe4 C40 . . 162.60(13) ?
C37 Fe4 C40 . . 67.46(15) ?
C38 Fe4 C40 . . 67.62(14) ?
C36 Fe4 C40 . . 39.78(14) ?
C39 Fe4 C40 . . 39.91(13) ?
C35 Fe4 C40 . . 108.61(13) ?
C33 Fe4 C40 . . 155.35(15) ?
C32 Fe4 C31 . . 41.21(10) ?
C37 Fe4 C31 . . 120.24(13) ?
C38 Fe4 C31 . . 155.45(15) ?
C36 Fe4 C31 . . 107.61(11) ?
C39 Fe4 C31 . . 162.04(13) ?
C35 Fe4 C31 . . 41.15(10) ?
C33 Fe4 C31 . . 69.08(11) ?
C40 Fe4 C31 . . 125.22(11) ?
C32 Fe4 C34 . . 68.20(13) ?
C37 Fe4 C34 . . 162.29(16) ?
C38 Fe4 C34 . . 125.30(14) ?
C36 Fe4 C34 . . 155.84(15) ?
C39 Fe4 C34 . . 108.22(13) ?
C35 Fe4 C34 . . 40.35(11) ?
C33 Fe4 C34 . . 39.81(14) ?
C40 Fe4 C34 . . 121.38(14) ?
C31 Fe4 C34 . . 69.03(11) ?
Si1 O1 Si2 . . 160.00(12) ?
O1 Si1 O2 . . 108.83(10) ?
O1 Si1 C11 . . 109.30(10) ?
O2 Si1 C11 . . 112.33(11) ?
O1 Si1 C1 . . 110.25(11) ?
O2 Si1 C1 . . 106.65(11) ?
C11 Si1 C1 . . 109.45(11) ?
O1 Si2 O3 . . 108.61(10) ?
O1 Si2 C21 . . 111.49(10) ?
O3 Si2 C21 . . 105.12(10) ?
O1 Si2 C31 . . 111.16(10) ?
O3 Si2 C31 . . 111.22(12) ?
C21 Si2 C31 . . 109.09(11) ?
C2 C1 C5 . . 105.7(2) ?
C2 C1 Si1 . . 126.79(19) ?
C5 C1 Si1 . . 127.5(2) ?
C2 C1 Fe1 . . 69.13(14) ?
C5 C1 Fe1 . . 68.91(14) ?
Si1 C1 Fe1 . . 126.99(12) ?
C3 C2 C1 . . 108.9(3) ?
C3 C2 Fe1 . . 69.84(17) ?
C1 C2 Fe1 . . 69.81(14) ?
C3 C2 H2 . . 125.5 ?
C1 C2 H2 . . 125.5 ?
Fe1 C2 H2 . . 126.4 ?
C4 C3 C2 . . 108.1(3) ?
C4 C3 Fe1 . . 69.9(2) ?
C2 C3 Fe1 . . 69.38(16) ?
C4 C3 H3 . . 125.9 ?
C2 C3 H3 . . 125.9 ?
Fe1 C3 H3 . . 126.3 ?
C3 C4 C5 . . 108.4(3) ?
C3 C4 Fe1 . . 69.99(18) ?
C5 C4 Fe1 . . 69.37(16) ?
C3 C4 H4 . . 125.8 ?
C5 C4 H4 . . 125.8 ?
Fe1 C4 H4 . . 126.4 ?
C4 C5 C1 . . 108.8(3) ?
C4 C5 Fe1 . . 69.98(16) ?
C1 C5 Fe1 . . 69.78(14) ?
C4 C5 H5 . . 125.6 ?
C1 C5 H5 . . 125.6 ?
Fe1 C5 H5 . . 126.2 ?
C7 C6 C10 . . 106.7(5) ?
C7 C6 Fe1 . . 71.0(2) ?
C10 C6 Fe1 . . 69.5(3) ?
C7 C6 H6 . . 126.6 ?
C10 C6 H6 . . 126.6 ?
Fe1 C6 H6 . . 124.5 ?
C8 C7 C6 . . 108.8(5) ?
C8 C7 Fe1 . . 70.9(2) ?
C6 C7 Fe1 . . 68.9(3) ?
C8 C7 H7 . . 125.6 ?
C6 C7 H7 . . 125.6 ?
Fe1 C7 H7 . . 126.2 ?
C9 C8 C7 . . 108.0(5) ?
C9 C8 Fe1 . . 70.0(2) ?
C7 C8 Fe1 . . 69.7(2) ?
C9 C8 H8 . . 126.0 ?
C7 C8 H8 . . 126.0 ?
Fe1 C8 H8 . . 126.0 ?
C8 C9 C10 . . 108.8(6) ?
C8 C9 Fe1 . . 70.9(2) ?
C10 C9 Fe1 . . 68.9(3) ?
C8 C9 H9 . . 125.6 ?
C10 C9 H9 . . 125.6 ?
Fe1 C9 H9 . . 126.2 ?
C9 C10 C6 . . 107.7(6) ?
C9 C10 Fe1 . . 71.3(3) ?
C6 C10 Fe1 . . 69.5(3) ?
C9 C10 H10 . . 126.2 ?
C6 C10 H10 . . 126.2 ?
Fe1 C10 H10 . . 124.7 ?
C15 C11 C12 . . 105.7(2) ?
C15 C11 Si1 . . 130.0(2) ?
C12 C11 Si1 . . 124.32(19) ?
C15 C11 Fe2 . . 68.90(14) ?
C12 C11 Fe2 . . 68.72(14) ?
Si1 C11 Fe2 . . 126.55(13) ?
C13 C12 C11 . . 109.0(3) ?
C13 C12 Fe2 . . 70.07(17) ?
C11 C12 Fe2 . . 70.05(14) ?
C13 C12 H12 . . 125.5 ?
C11 C12 H12 . . 125.5 ?
Fe2 C12 H12 . . 126.0 ?
C14 C13 C12 . . 107.9(3) ?
C14 C13 Fe2 . . 69.70(17) ?
C12 C13 Fe2 . . 69.31(15) ?
C14 C13 H13 . . 126.0 ?
C12 C13 H13 . . 126.0 ?
Fe2 C13 H13 . . 126.5 ?
C15 C14 C13 . . 108.2(3) ?
C15 C14 Fe2 . . 69.58(15) ?
C13 C14 Fe2 . . 69.79(17) ?
C15 C14 H14 . . 125.9 ?
C13 C14 H14 . . 125.9 ?
Fe2 C14 H14 . . 126.3 ?
C14 C15 C11 . . 109.2(3) ?
C14 C15 Fe2 . . 69.98(17) ?
C11 C15 Fe2 . . 69.97(14) ?
C14 C15 H15 . . 125.4 ?
C11 C15 H15 . . 125.4 ?
Fe2 C15 H15 . . 126.2 ?
C20 C16 C17 . . 110.2(3) ?
C20 C16 Fe2 . . 70.45(18) ?
C17 C16 Fe2 . . 70.25(18) ?
C20 C16 H16 . . 124.9 ?
C17 C16 H16 . . 124.9 ?
Fe2 C16 H16 . . 126.0 ?
C16 C17 C18 . . 107.6(4) ?
C16 C17 Fe2 . . 69.98(17) ?
C18 C17 Fe2 . . 69.2(2) ?
C16 C17 H17 . . 126.2 ?
C18 C17 H17 . . 126.2 ?
Fe2 C17 H17 . . 126.2 ?
C17 C18 C19 . . 107.2(4) ?
C17 C18 Fe2 . . 70.50(19) ?
C19 C18 Fe2 . . 69.3(2) ?
C17 C18 H18 . . 126.4 ?
C19 C18 H18 . . 126.4 ?
Fe2 C18 H18 . . 125.3 ?
C20 C19 C18 . . 107.5(3) ?
C20 C19 Fe2 . . 70.57(19) ?
C18 C19 Fe2 . . 69.1(2) ?
C20 C19 H19 . . 126.2 ?
C18 C19 H19 . . 126.2 ?
Fe2 C19 H19 . . 125.7 ?
C16 C20 C19 . . 107.5(4) ?
C16 C20 Fe2 . . 69.93(18) ?
C19 C20 Fe2 . . 69.2(2) ?
C16 C20 H20 . . 126.2 ?
C19 C20 H20 . . 126.2 ?
Fe2 C20 H20 . . 126.2 ?
C25 C21 C22 . . 105.8(2) ?
C25 C21 Si2 . . 125.88(18) ?
C22 C21 Si2 . . 128.26(18) ?
C25 C21 Fe3 . . 68.79(13) ?
C22 C21 Fe3 . . 68.84(13) ?
Si2 C21 Fe3 . . 124.98(12) ?
C23 C22 C21 . . 108.6(2) ?
C23 C22 Fe3 . . 70.05(14) ?
C21 C22 Fe3 . . 69.95(13) ?
C23 C22 H22 . . 125.7 ?
C21 C22 H22 . . 125.7 ?
Fe3 C22 H22 . . 125.9 ?
C22 C23 C24 . . 108.4(2) ?
C22 C23 Fe3 . . 69.55(14) ?
C24 C23 Fe3 . . 69.79(15) ?
C22 C23 H23 . . 125.8 ?
C24 C23 H23 . . 125.8 ?
Fe3 C23 H23 . . 126.4 ?
C25 C24 C23 . . 107.8(2) ?
C25 C24 Fe3 . . 69.30(14) ?
C23 C24 Fe3 . . 69.90(15) ?
C25 C24 H24 . . 126.1 ?
C23 C24 H24 . . 126.1 ?
Fe3 C24 H24 . . 126.3 ?
C24 C25 C21 . . 109.4(2) ?
C24 C25 Fe3 . . 70.20(15) ?
C21 C25 Fe3 . . 70.42(13) ?
C24 C25 H25 . . 125.3 ?
C21 C25 H25 . . 125.3 ?
Fe3 C25 H25 . . 125.7 ?
C27 C26 C30 . . 108.3(3) ?
C27 C26 Fe3 . . 70.35(16) ?
C30 C26 Fe3 . . 69.48(16) ?
C27 C26 H26 . . 125.9 ?
C30 C26 H26 . . 125.9 ?
Fe3 C26 H26 . . 125.9 ?
C28 C27 C26 . . 108.0(3) ?
C28 C27 Fe3 . . 69.88(16) ?
C26 C27 Fe3 . . 69.43(15) ?
C28 C27 H27 . . 126.0 ?
C26 C27 H27 . . 126.0 ?
Fe3 C27 H27 . . 126.2 ?
C27 C28 C29 . . 108.0(3) ?
C27 C28 Fe3 . . 70.17(15) ?
C29 C28 Fe3 . . 69.41(15) ?
C27 C28 H28 . . 126.0 ?
C29 C28 H28 . . 126.0 ?
Fe3 C28 H28 . . 126.0 ?
C30 C29 C28 . . 108.1(3) ?
C30 C29 Fe3 . . 69.59(15) ?
C28 C29 Fe3 . . 70.17(15) ?
C30 C29 H29 . . 125.9 ?
C28 C29 H29 . . 125.9 ?
Fe3 C29 H29 . . 125.9 ?
C29 C30 C26 . . 107.6(3) ?
C29 C30 Fe3 . . 70.04(16) ?
C26 C30 Fe3 . . 70.07(15) ?
C29 C30 H30 . . 126.2 ?
C26 C30 H30 . . 126.2 ?
Fe3 C30 H30 . . 125.3 ?
C32 C31 C35 . . 105.3(2) ?
C32 C31 Si2 . . 127.8(2) ?
C35 C31 Si2 . . 126.28(19) ?
C32 C31 Fe4 . . 68.37(14) ?
C35 C31 Fe4 . . 68.94(14) ?
Si2 C31 Fe4 . . 133.90(13) ?
C33 C32 C31 . . 108.7(3) ?
C33 C32 Fe4 . . 70.14(16) ?
C31 C32 Fe4 . . 70.43(14) ?
C33 C32 H32 . . 125.7 ?
C31 C32 H32 . . 125.7 ?
Fe4 C32 H32 . . 125.4 ?
C34 C33 C32 . . 108.7(3) ?
C34 C33 Fe4 . . 70.71(17) ?
C32 C33 Fe4 . . 68.95(16) ?
C34 C33 H33 . . 125.6 ?
C32 C33 H33 . . 125.7 ?
Fe4 C33 H33 . . 126.3 ?
C33 C34 C35 . . 107.8(3) ?
C33 C34 Fe4 . . 69.48(17) ?
C35 C34 Fe4 . . 69.18(15) ?
C33 C34 H34 . . 126.1 ?
C35 C34 H34 . . 126.1 ?
Fe4 C34 H34 . . 126.8 ?
C34 C35 C31 . . 109.5(3) ?
C34 C35 Fe4 . . 70.47(16) ?
C31 C35 Fe4 . . 69.91(14) ?
C34 C35 H35 . . 125.3 ?
C31 C35 H35 . . 125.3 ?
Fe4 C35 H35 . . 126.0 ?
C40 C36 C37 . . 108.4(3) ?
C40 C36 Fe4 . . 70.52(17) ?
C37 C36 Fe4 . . 69.49(19) ?
C40 C36 H36 . . 125.8 ?
C37 C36 H36 . . 125.8 ?
Fe4 C36 H36 . . 125.8 ?
C36 C37 C38 . . 107.9(3) ?
C36 C37 Fe4 . . 70.22(18) ?
C38 C37 Fe4 . . 69.9(2) ?
C36 C37 H37 . . 126.1 ?
C38 C37 H37 . . 126.1 ?
Fe4 C37 H37 . . 125.4 ?
C37 C38 C39 . . 107.4(3) ?
C37 C38 Fe4 . . 69.57(18) ?
C39 C38 Fe4 . . 70.05(18) ?
C37 C38 H38 . . 126.3 ?
C39 C38 H38 . . 126.3 ?
Fe4 C38 H38 . . 125.7 ?
C40 C39 C38 . . 108.1(3) ?
C40 C39 Fe4 . . 70.34(17) ?
C38 C39 Fe4 . . 69.45(18) ?
C40 C39 H39 . . 126.0 ?
C38 C39 H39 . . 126.0 ?
Fe4 C39 H39 . . 125.8 ?
C36 C40 C39 . . 108.2(3) ?
C36 C40 Fe4 . . 69.69(18) ?
C39 C40 Fe4 . . 69.75(17) ?
C36 C40 H40 . . 125.9 ?
C39 C40 H40 . . 125.9 ?
Fe4 C40 H40 . . 126.2 ?
C42 C41 O2 . . 128.1(4) ?
C42 C41 H41 . . 116.0 ?
O2 C41 H41 . . 116.0 ?
C41 C42 H42A . . 120.0 ?
C41 C42 H42B . . 120.0 ?
H42A C42 H42B . . 120.0 ?
C44 C43 O3 . . 126.8(3) ?
C44 C43 H43 . . 116.6 ?
O3 C43 H43 . . 116.6 ?
C43 C44 H44A . . 120.0 ?
C43 C44 H44B . . 120.0 ?
H44A C44 H44B . . 120.0 ?
C41 O2 Si1 . . 128.4(2) ?
C43 O3 Si2 . . 129.88(19) ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C7_00890
_database_code_depnum_ccdc_archive 'CCDC 1556610'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Fc2OH
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Fe2 O Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         442.19

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.54800(10)
_cell_length_b                   10.8128(2)
_cell_length_c                   12.8883(2)
_cell_angle_alpha                71.7630(10)
_cell_angle_beta                 74.4080(10)
_cell_angle_gamma                86.1980(10)
_cell_volume                     962.10(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9576
_cell_measurement_theta_min      2.1923
_cell_measurement_theta_max      26.3736
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456

_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            23251
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             3514
_reflns_number_gt                2945
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1221
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         3514
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0877P)²+0.4271P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3077(4) 0.3068(3) 0.2817(3) 0.0423(7) Uani d . 1 . .
C C2 0.1498(5) 0.2466(3) 0.3696(3) 0.0502(8) Uani d . 1 . .
H H2 0.0844 0.1687 0.3748 0.06 Uiso calc R 1 . .
C C3 0.1026(5) 0.3187(3) 0.4473(3) 0.0579(9) Uani d . 1 . .
H H3 0.0053 0.2993 0.5123 0.069 Uiso calc R 1 . .
C C4 0.2268(5) 0.4243(4) 0.4102(3) 0.0573(9) Uani d . 1 . .
H H4 0.2265 0.4903 0.4478 0.069 Uiso calc R 1 . .
C C5 0.3529(4) 0.4169(3) 0.3098(3) 0.0499(8) Uani d . 1 . .
H H5 0.4547 0.4789 0.2649 0.06 Uiso calc R 1 . .
C C6 -0.1127(6) 0.4322(4) 0.2173(4) 0.0763(13) Uani d . 1 . .
H H6 -0.1667 0.3578 0.2165 0.092 Uiso calc R 1 . .
C C7 -0.1689(5) 0.4953(4) 0.3017(4) 0.0708(11) Uani d . 1 . .
H H7 -0.2667 0.4699 0.3661 0.085 Uiso calc R 1 . .
C C8 -0.0519(6) 0.6016(4) 0.2708(3) 0.0647(10) Uani d . 1 . .
H H8 -0.0569 0.66 0.3113 0.078 Uiso calc R 1 . .
C C9 0.0754(6) 0.6059(3) 0.1679(3) 0.0598(9) Uani d . 1 . .
H H9 0.1685 0.6684 0.1282 0.072 Uiso calc R 1 . .
C C10 0.0399(5) 0.5024(4) 0.1350(3) 0.0614(9) Uani d . 1 . .
H H10 0.105 0.4825 0.0701 0.074 Uiso calc R 1 . .
C C11 0.5980(5) 0.1301(3) 0.1992(3) 0.0539(9) Uani d . 1 . .
C C12 0.6970(6) 0.0479(4) 0.1378(4) 0.0746(13) Uani d . 1 . .
H H12 0.6901 0.049 0.0627 0.09 Uiso calc R 1 . .
C C13 0.8048(5) -0.0371(4) 0.2025(5) 0.0824(15) Uani d . 1 . .
H H13 0.8859 -0.1041 0.18 0.099 Uiso calc R 1 . .
C C14 0.7736(6) -0.0096(4) 0.3048(6) 0.0877(16) Uani d . 1 . .
H H14 0.8297 -0.0536 0.3667 0.105 Uiso calc R 1 . .
C C15 0.6473(6) 0.0931(3) 0.3031(4) 0.0715(12) Uani d . 1 . .
H H15 0.6036 0.1303 0.3609 0.086 Uiso calc R 1 . .
C C16 0.2588(5) -0.0907(4) 0.3215(4) 0.0764(13) Uani d . 1 . .
H H16 0.1708 -0.0233 0.2996 0.092 Uiso calc R 1 . .
C C17 0.3542(7) -0.1678(4) 0.2548(5) 0.0935(16) Uani d . 1 . .
H H17 0.3426 -0.1663 0.1805 0.112 Uiso calc R 1 . .
C C18 0.4674(8) -0.2488(4) 0.3178(8) 0.118(3) Uani d . 1 . .
H H18 0.5507 -0.3144 0.2946 0.142 Uiso calc R 1 . .
C C19 0.4394(8) -0.2209(6) 0.4187(6) 0.121(3) Uani d . 1 . .
H H19 0.5 -0.2633 0.4788 0.146 Uiso calc R 1 . .
C C20 0.3117(7) -0.1216(6) 0.4201(5) 0.1021(18) Uani d . 1 . .
H H20 0.2663 -0.0824 0.4812 0.123 Uiso calc R 1 . .
C C21 0.2787(9) 0.2103(5) 0.0870(4) 0.0951(17) Uani d . 1 . .
H H21 0.1894 0.1479 0.1344 0.114 Uiso calc R 1 . .
C C22 0.2769(14) 0.2479(7) -0.0117(6) 0.191(6) Uani d . 1 . .
H H22A 0.3625 0.3103 -0.0638 0.229 Uiso calc R 1 . .
H H22B 0.1899 0.2142 -0.0354 0.229 Uiso calc R 1 . .
Fe Fe1 0.09328(5) 0.43395(4) 0.28975(3) 0.03686(16) Uani d . 1 . .
Fe Fe2 0.53370(6) -0.06126(4) 0.28680(4) 0.04399(17) Uani d . 1 . .
O O1 0.5639(4) 0.3863(3) 0.0673(2) 0.0825(9) Uani d . 1 . .
H H1 0.5355 0.4082 0.0071 0.124 Uiso calc R 1 . .
Si Si1 0.43505(13) 0.26022(8) 0.15660(8) 0.0489(2) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.430(4) ?
C1 C5 . 1.434(4) ?
C1 Si1 . 1.841(3) ?
C1 Fe1 . 2.055(3) ?
C2 C3 . 1.413(5) ?
C2 Fe1 . 2.040(3) ?
C2 H2 . 0.98 ?
C3 C4 . 1.404(5) ?
C3 Fe1 . 2.040(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.407(5) ?
C4 Fe1 . 2.040(3) ?
C4 H4 . 0.98 ?
C5 Fe1 . 2.034(3) ?
C5 H5 . 0.98 ?
C6 C10 . 1.408(6) ?
C6 C7 . 1.415(6) ?
C6 Fe1 . 2.020(4) ?
C6 H6 . 0.93 ?
C7 C8 . 1.386(6) ?
C7 Fe1 . 2.026(3) ?
C7 H7 . 0.93 ?
C8 C9 . 1.402(6) ?
C8 Fe1 . 2.037(3) ?
C8 H8 . 0.93 ?
C9 C10 . 1.379(5) ?
C9 Fe1 . 2.049(3) ?
C9 H9 . 0.93 ?
C10 Fe1 . 2.039(3) ?
C10 H10 . 0.93 ?
C11 C15 . 1.415(5) ?
C11 C12 . 1.417(5) ?
C11 Si1 . 1.856(3) ?
C11 Fe2 . 2.041(3) ?
C12 C13 . 1.409(6) ?
C12 Fe2 . 2.025(4) ?
C12 H12 . 0.98 ?
C13 C14 . 1.397(7) ?
C13 Fe2 . 2.033(4) ?
C13 H13 . 0.98 ?
C14 C15 . 1.414(5) ?
C14 Fe2 . 2.021(4) ?
C14 H14 . 0.98 ?
C15 Fe2 . 2.017(3) ?
C15 H15 . 0.93 ?
C16 C20 . 1.370(7) ?
C16 C17 . 1.410(7) ?
C16 Fe2 . 2.026(4) ?
C16 H16 . 0.98 ?
C17 C18 . 1.410(8) ?
C17 Fe2 . 2.034(4) ?
C17 H17 . 0.98 ?
C18 C19 . 1.384(9) ?
C18 Fe2 . 2.010(4) ?
C18 H18 . 0.98 ?
C19 C20 . 1.396(8) ?
C19 Fe2 . 2.013(4) ?
C19 H19 . 0.98 ?
C20 Fe2 . 2.020(5) ?
C20 H20 . 0.98 ?
C21 C22 . 1.212(7) ?
C21 Si1 . 1.856(5) ?
C21 H21 . 0.93 ?
C22 H22A . 0.93 ?
C22 H22B . 0.93 ?
O1 Si1 . 1.650(3) ?
O1 H1 . 0.82 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C5 . . 105.4(3) ?
C2 C1 Si1 . . 129.9(2) ?
C5 C1 Si1 . . 124.7(2) ?
C2 C1 Fe1 . . 68.98(17) ?
C5 C1 Fe1 . . 68.67(16) ?
Si1 C1 Fe1 . . 126.58(16) ?
C3 C2 C1 . . 108.7(3) ?
C3 C2 Fe1 . . 69.77(18) ?
C1 C2 Fe1 . . 70.15(16) ?
C3 C2 H2 . . 125.6 ?
C1 C2 H2 . . 125.6 ?
Fe1 C2 H2 . . 125.6 ?
C2 C3 C4 . . 108.8(3) ?
C2 C3 Fe1 . . 69.71(19) ?
C4 C3 Fe1 . . 69.88(19) ?
C2 C3 H3 . . 125.6 ?
C4 C3 H3 . . 125.6 ?
Fe1 C3 H3 . . 126.4 ?
C5 C4 C3 . . 107.3(3) ?
C5 C4 Fe1 . . 69.55(19) ?
C3 C4 Fe1 . . 69.9(2) ?
C5 C4 H4 . . 126.3 ?
C3 C4 H4 . . 126.3 ?
Fe1 C4 H4 . . 126.3 ?
C4 C5 C1 . . 109.8(3) ?
C4 C5 Fe1 . . 70.05(19) ?
C1 C5 Fe1 . . 70.29(17) ?
C4 C5 H5 . . 125.1 ?
C1 C5 H5 . . 125.1 ?
Fe1 C5 H5 . . 125.1 ?
C10 C6 C7 . . 107.7(4) ?
C10 C6 Fe1 . . 70.4(2) ?
C7 C6 Fe1 . . 69.7(2) ?
C10 C6 H6 . . 126.2 ?
C7 C6 H6 . . 126.2 ?
Fe1 C6 H6 . . 125.3 ?
C8 C7 C6 . . 107.6(4) ?
C8 C7 Fe1 . . 70.5(2) ?
C6 C7 Fe1 . . 69.3(2) ?
C8 C7 H7 . . 126.2 ?
C6 C7 H7 . . 126.2 ?
Fe1 C7 H7 . . 125.6 ?
C7 C8 C9 . . 108.1(4) ?
C7 C8 Fe1 . . 69.6(2) ?
C9 C8 Fe1 . . 70.4(2) ?
C7 C8 H8 . . 125.9 ?
C9 C8 H8 . . 125.9 ?
Fe1 C8 H8 . . 125.7 ?
C10 C9 C8 . . 108.8(4) ?
C10 C9 Fe1 . . 69.9(2) ?
C8 C9 Fe1 . . 69.5(2) ?
C10 C9 H9 . . 125.6 ?
C8 C9 H9 . . 125.6 ?
Fe1 C9 H9 . . 126.6 ?
C9 C10 C6 . . 107.7(4) ?
C9 C10 Fe1 . . 70.7(2) ?
C6 C10 Fe1 . . 69.0(2) ?
C9 C10 H10 . . 126.1 ?
C6 C10 H10 . . 126.1 ?
Fe1 C10 H10 . . 125.8 ?
C15 C11 C12 . . 105.9(3) ?
C15 C11 Si1 . . 125.6(3) ?
C12 C11 Si1 . . 128.5(3) ?
C15 C11 Fe2 . . 68.67(19) ?
C12 C11 Fe2 . . 69.00(19) ?
Si1 C11 Fe2 . . 126.64(18) ?
C13 C12 C11 . . 109.4(4) ?
C13 C12 Fe2 . . 70.0(2) ?
C11 C12 Fe2 . . 70.2(2) ?
C13 C12 H12 . . 125.3 ?
C11 C12 H12 . . 125.3 ?
Fe2 C12 H12 . . 125.3 ?
C14 C13 C12 . . 107.7(4) ?
C14 C13 Fe2 . . 69.4(2) ?
C12 C13 Fe2 . . 69.4(2) ?
C14 C13 H13 . . 126.1 ?
C12 C13 H13 . . 126.1 ?
Fe2 C13 H13 . . 126.1 ?
C13 C14 C15 . . 107.9(4) ?
C13 C14 Fe2 . . 70.3(2) ?
C15 C14 Fe2 . . 69.4(2) ?
C13 C14 H14 . . 126.0 ?
C15 C14 H14 . . 126.0 ?
Fe2 C14 H14 . . 126.0 ?
C14 C15 C11 . . 109.1(4) ?
C14 C15 Fe2 . . 69.7(2) ?
C11 C15 Fe2 . . 70.5(2) ?
C14 C15 H15 . . 125.5 ?
C11 C15 H15 . . 125.5 ?
Fe2 C15 H15 . . 125.9 ?
C20 C16 C17 . . 109.8(4) ?
C20 C16 Fe2 . . 70.0(3) ?
C17 C16 Fe2 . . 70.0(2) ?
C20 C16 H16 . . 125.1 ?
C17 C16 H16 . . 125.1 ?
Fe2 C16 H16 . . 125.1 ?
C18 C17 C16 . . 105.8(5) ?
C18 C17 Fe2 . . 68.7(3) ?
C16 C17 Fe2 . . 69.4(2) ?
C18 C17 H17 . . 127.1 ?
C16 C17 H17 . . 127.1 ?
Fe2 C17 H17 . . 127.1 ?
C19 C18 C17 . . 108.3(5) ?
C19 C18 Fe2 . . 70.0(3) ?
C17 C18 Fe2 . . 70.5(2) ?
C19 C18 H18 . . 125.8 ?
C17 C18 H18 . . 125.8 ?
Fe2 C18 H18 . . 125.8 ?
C20 C19 C18 . . 108.7(5) ?
C20 C19 Fe2 . . 70.0(3) ?
C18 C19 Fe2 . . 69.8(3) ?
C20 C19 H19 . . 125.7 ?
C18 C19 H19 . . 125.7 ?
Fe2 C19 H19 . . 125.7 ?
C16 C20 C19 . . 107.4(6) ?
C16 C20 Fe2 . . 70.5(3) ?
C19 C20 Fe2 . . 69.5(3) ?
C16 C20 H20 . . 126.3 ?
C19 C20 H20 . . 126.3 ?
Fe2 C20 H20 . . 126.3 ?
C22 C21 Si1 . . 129.0(7) ?
C22 C21 H21 . . 115.5 ?
Si1 C21 H21 . . 115.5 ?
C21 C22 H22A . . 120.0 ?
C21 C22 H22B . . 120.0 ?
H22A C22 H22B . . 120.0 ?
C6 Fe1 C7 . . 40.95(18) ?
C6 Fe1 C5 . . 158.19(18) ?
C7 Fe1 C5 . . 159.58(17) ?
C6 Fe1 C8 . . 67.72(18) ?
C7 Fe1 C8 . . 39.88(17) ?
C5 Fe1 C8 . . 124.37(16) ?
C6 Fe1 C10 . . 40.58(17) ?
C7 Fe1 C10 . . 68.21(16) ?
C5 Fe1 C10 . . 122.78(15) ?
C8 Fe1 C10 . . 67.43(15) ?
C6 Fe1 C3 . . 125.04(19) ?
C7 Fe1 C3 . . 106.91(16) ?
C5 Fe1 C3 . . 67.53(15) ?
C8 Fe1 C3 . . 120.17(15) ?
C10 Fe1 C3 . . 162.78(17) ?
C6 Fe1 C4 . . 160.42(19) ?
C7 Fe1 C4 . . 122.71(17) ?
C5 Fe1 C4 . . 40.40(15) ?
C8 Fe1 C4 . . 106.48(16) ?
C10 Fe1 C4 . . 156.40(17) ?
C3 Fe1 C4 . . 40.24(16) ?
C6 Fe1 C2 . . 108.82(16) ?
C7 Fe1 C2 . . 121.47(17) ?
C5 Fe1 C2 . . 67.99(14) ?
C8 Fe1 C2 . . 155.61(15) ?
C10 Fe1 C2 . . 126.72(15) ?
C3 Fe1 C2 . . 40.52(14) ?
C4 Fe1 C2 . . 68.27(15) ?
C6 Fe1 C9 . . 67.17(17) ?
C7 Fe1 C9 . . 67.29(17) ?
C5 Fe1 C9 . . 109.14(15) ?
C8 Fe1 C9 . . 40.15(16) ?
C10 Fe1 C9 . . 39.44(15) ?
C3 Fe1 C9 . . 155.59(16) ?
C4 Fe1 C9 . . 121.30(16) ?
C2 Fe1 C9 . . 162.88(15) ?
C6 Fe1 C1 . . 122.23(16) ?
C7 Fe1 C1 . . 157.39(17) ?
C5 Fe1 C1 . . 41.04(12) ?
C8 Fe1 C1 . . 161.70(16) ?
C10 Fe1 C1 . . 109.08(14) ?
C3 Fe1 C1 . . 68.68(13) ?
C4 Fe1 C1 . . 69.13(14) ?
C2 Fe1 C1 . . 40.87(12) ?
C9 Fe1 C1 . . 125.83(14) ?
C18 Fe2 C19 . . 40.2(3) ?
C18 Fe2 C15 . . 158.0(3) ?
C19 Fe2 C15 . . 122.6(3) ?
C18 Fe2 C14 . . 121.5(2) ?
C19 Fe2 C14 . . 106.2(2) ?
C15 Fe2 C14 . . 40.99(16) ?
C18 Fe2 C20 . . 68.2(3) ?
C19 Fe2 C20 . . 40.5(2) ?
C15 Fe2 C20 . . 107.6(2) ?
C14 Fe2 C20 . . 121.9(3) ?
C18 Fe2 C12 . . 123.1(3) ?
C19 Fe2 C12 . . 158.0(2) ?
C15 Fe2 C12 . . 68.0(2) ?
C14 Fe2 C12 . . 68.1(2) ?
C20 Fe2 C12 . . 160.57(19) ?
C18 Fe2 C16 . . 67.7(2) ?
C19 Fe2 C16 . . 67.0(2) ?
C15 Fe2 C16 . . 123.66(18) ?
C14 Fe2 C16 . . 158.2(2) ?
C20 Fe2 C16 . . 39.6(2) ?
C12 Fe2 C16 . . 125.9(2) ?
C18 Fe2 C13 . . 106.8(2) ?
C19 Fe2 C13 . . 121.4(2) ?
C15 Fe2 C13 . . 68.3(2) ?
C14 Fe2 C13 . . 40.3(2) ?
C20 Fe2 C13 . . 157.2(2) ?
C12 Fe2 C13 . . 40.63(17) ?
C16 Fe2 C13 . . 161.1(2) ?
C18 Fe2 C17 . . 40.8(2) ?
C19 Fe2 C17 . . 68.1(3) ?
C15 Fe2 C17 . . 159.69(18) ?
C14 Fe2 C17 . . 158.3(2) ?
C20 Fe2 C17 . . 68.3(2) ?
C12 Fe2 C17 . . 108.9(2) ?
C16 Fe2 C17 . . 40.6(2) ?
C13 Fe2 C17 . . 123.4(2) ?
C18 Fe2 C11 . . 159.5(3) ?
C19 Fe2 C11 . . 159.2(3) ?
C15 Fe2 C11 . . 40.82(16) ?
C14 Fe2 C11 . . 69.11(16) ?
C20 Fe2 C11 . . 123.5(2) ?
C12 Fe2 C11 . . 40.79(15) ?
C16 Fe2 C11 . . 109.42(15) ?
C13 Fe2 C11 . . 68.95(14) ?
C17 Fe2 C11 . . 123.6(2) ?
Si1 O1 H1 . . 109.5 ?
O1 Si1 C1 . . 107.87(15) ?
O1 Si1 C21 . . 110.1(2) ?
C1 Si1 C21 . . 112.1(2) ?
O1 Si1 C11 . . 105.74(16) ?
C1 Si1 C11 . . 108.91(16) ?
C21 Si1 C11 . . 111.93(18) ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C6_00881
_database_code_depnum_ccdc_archive 'CCDC 1556609'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            D10F5+F6
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 Fe2 O Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         468.22

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5488(2)
_cell_length_b                   11.3227(2)
_cell_length_c                   12.7162(3)
_cell_angle_alpha                79.5030(10)
_cell_angle_beta                 84.0970(10)
_cell_angle_gamma                82.2150(10)
_cell_volume                     1055.44(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.2443
_cell_measurement_theta_max      23.0581
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484

_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            68641
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             4330
_reflns_number_gt                3317
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1447
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         4330
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0869P)²+0.7263P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.92866(6) -0.09520(4) 0.30824(4) 0.05879(18) Uani d . 1 . .
Fe Fe2 0.51997(6) 0.40769(4) 0.29966(4) 0.05446(18) Uani d . 1 . .
C C1 0.9535(5) 0.0621(3) 0.2028(3) 0.0658(9) Uani d . 1 . .
C C2 0.9951(7) -0.0405(4) 0.1501(4) 0.0871(14) Uani d . 1 . .
H H2 0.9315 -0.0557 0.0913 0.104 Uiso calc R 1 . .
C C3 1.1367(7) -0.1180(4) 0.1973(5) 0.0990(17) Uani d . 1 . .
H H3 1.1867 -0.1916 0.1782 0.119 Uiso calc R 1 . .
C C4 1.1887(5) -0.0659(4) 0.2773(6) 0.1039(19) Uani d . 1 . .
H H4 1.2856 -0.0997 0.3237 0.125 Uiso calc R 1 . .
C C5 1.0739(5) 0.0462(4) 0.2821(4) 0.0847(13) Uani d . 1 . .
H H5 1.0792 0.0988 0.3297 0.102 Uiso calc R 1 . .
C C6 0.6712(6) -0.0955(4) 0.3738(4) 0.0895(14) Uani d . 1 . .
H H6 0.5756 -0.0359 0.358 0.107 Uiso calc R 1 . .
C C7 0.7206(7) -0.1936(5) 0.3207(6) 0.120(2) Uani d . 1 . .
H H7 0.6654 -0.2095 0.2635 0.144 Uiso calc R 1 . .
C C8 0.8698(10) -0.2650(5) 0.3688(8) 0.144(3) Uani d . 1 . .
H H8 0.9323 -0.341 0.3502 0.173 Uiso calc R 1 . .
C C9 0.9048(10) -0.2073(8) 0.4500(6) 0.149(3) Uani d . 1 . .
H H9 1.0016 -0.2352 0.4977 0.178 Uiso calc R 1 . .
C C10 0.7838(8) -0.0996(6) 0.4525(4) 0.115(2) Uani d . 1 . .
H H10 0.7789 -0.0422 0.5022 0.138 Uiso calc R 1 . .
C C11 0.7242(4) 0.2704(3) 0.2897(3) 0.0574(8) Uani d . 1 . .
C C12 0.6035(5) 0.2426(3) 0.3824(3) 0.0644(9) Uani d . 1 . .
H H12 0.5394 0.1761 0.3967 0.077 Uiso calc R 1 . .
C C13 0.5952(6) 0.3296(4) 0.4488(3) 0.0722(10) Uani d . 1 . .
H H13 0.5252 0.3312 0.5132 0.087 Uiso calc R 1 . .
C C14 0.7118(6) 0.4138(4) 0.4004(4) 0.0770(11) Uani d . 1 . .
H H14 0.7335 0.4853 0.4283 0.092 Uiso calc R 1 . .
C C15 0.7910(5) 0.3785(3) 0.3032(4) 0.0698(10) Uani d . 1 . .
H H15 0.8768 0.422 0.2526 0.084 Uiso calc R 1 . .
C C16 0.4036(7) 0.4452(5) 0.1578(4) 0.0895(14) Uani d . 1 . .
H H16 0.4454 0.4115 0.0927 0.107 Uiso calc R 1 . .
C C17 0.2850(7) 0.3997(5) 0.2395(6) 0.1001(16) Uani d . 1 . .
H H17 0.2318 0.3296 0.2423 0.12 Uiso calc R 1 . .
C C18 0.2559(6) 0.4728(5) 0.3170(5) 0.0973(15) Uani d . 1 . .
H H18 0.1762 0.4606 0.3829 0.117 Uiso calc R 1 . .
C C19 0.3577(8) 0.5670(4) 0.2835(4) 0.0940(16) Uani d . 1 . .
H H19 0.3637 0.6302 0.3201 0.113 Uiso calc R 1 . .
C C20 0.4504(7) 0.5510(5) 0.1849(5) 0.0991(16) Uani d . 1 . .
H H20 0.5291 0.6015 0.1446 0.119 Uiso calc R 1 . .
C C21 0.9969(8) 0.2980(5) 0.0209(4) 0.1010(16) Uani d . 1 . .
H H21 1.0928 0.2517 0.055 0.121 Uiso calc R 1 . .
C C22 1.0313(11) 0.3655(8) -0.0613(6) 0.162(3) Uani d . 1 . .
H H22A 0.9391 0.4133 -0.0978 0.194 Uiso calc R 1 . .
H H22B 1.1499 0.3698 -0.0883 0.194 Uiso calc R 1 . .
C C23 0.5752(8) 0.1369(4) 0.1407(4) 0.1017(17) Uani d . 1 . .
H H23 0.5066 0.1002 0.1995 0.122 Uiso calc R 1 . .
C C24 0.5092(13) 0.1411(7) 0.0470(6) 0.149(3) Uani d . 1 . .
H H24A 0.5691 0.1763 -0.0161 0.179 Uiso calc R 1 . .
H H24B 0.403 0.1089 0.0446 0.179 Uiso calc R 1 . .
O O1 0.8339(6) 0.2845(4) 0.0665(3) 0.1289(16) Uani d . 1 . .
Si Si1 0.77263(15) 0.18903(9) 0.17454(8) 0.0681(3) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C9 . 2.013(5) ?
Fe1 C4 . 2.022(4) ?
Fe1 C3 . 2.022(4) ?
Fe1 C7 . 2.023(5) ?
Fe1 C5 . 2.021(4) ?
Fe1 C2 . 2.026(4) ?
Fe1 C8 . 2.028(5) ?
Fe1 C10 . 2.033(5) ?
Fe1 C6 . 2.035(4) ?
Fe1 C1 . 2.043(3) ?
Fe2 C17 . 2.022(4) ?
Fe2 C12 . 2.024(3) ?
Fe2 C20 . 2.025(4) ?
Fe2 C19 . 2.028(4) ?
Fe2 C15 . 2.032(4) ?
Fe2 C18 . 2.034(4) ?
Fe2 C16 . 2.038(4) ?
Fe2 C14 . 2.045(4) ?
Fe2 C13 . 2.043(4) ?
Fe2 C11 . 2.047(3) ?
C1 C5 . 1.398(6) ?
C1 C2 . 1.428(6) ?
C1 Si1 . 1.855(4) ?
C2 C3 . 1.400(7) ?
C2 H2 . 0.98 ?
C3 C4 . 1.379(8) ?
C3 H3 . 0.93 ?
C4 C5 . 1.444(6) ?
C4 H4 . 0.98 ?
C5 H5 . 0.93 ?
C6 C10 . 1.369(8) ?
C6 C7 . 1.392(8) ?
C6 H6 . 0.93 ?
C7 C8 . 1.419(10) ?
C7 H7 . 0.93 ?
C8 C9 . 1.383(11) ?
C8 H8 . 0.98 ?
C9 C10 . 1.424(9) ?
C9 H9 . 0.98 ?
C10 H10 . 0.98 ?
C11 C15 . 1.430(5) ?
C11 C12 . 1.428(5) ?
C11 Si1 . 1.848(4) ?
C12 C13 . 1.401(6) ?
C12 H12 . 0.93 ?
C13 C14 . 1.402(6) ?
C13 H13 . 0.93 ?
C14 C15 . 1.417(6) ?
C14 H14 . 0.98 ?
C15 H15 . 0.98 ?
C16 C17 . 1.374(8) ?
C16 C20 . 1.403(7) ?
C16 H16 . 0.98 ?
C17 C18 . 1.381(8) ?
C17 H17 . 0.93 ?
C18 C19 . 1.378(7) ?
C18 H18 . 0.98 ?
C19 C20 . 1.401(7) ?
C19 H19 . 0.93 ?
C20 H20 . 0.93 ?
C21 C22 . 1.204(7) ?
C21 O1 . 1.322(7) ?
C21 H21 . 0.93 ?
C22 H22A . 0.93 ?
C22 H22B . 0.93 ?
C23 C24 . 1.329(8) ?
C23 Si1 . 1.794(7) ?
C23 H23 . 0.93 ?
C24 H24A . 0.93 ?
C24 H24B . 0.93 ?
O1 Si1 . 1.654(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 Fe1 C4 . . 108.0(3) ?
C9 Fe1 C3 . . 122.8(3) ?
C4 Fe1 C3 . . 39.9(2) ?
C9 Fe1 C7 . . 67.1(3) ?
C4 Fe1 C7 . . 154.7(3) ?
C3 Fe1 C7 . . 120.1(3) ?
C9 Fe1 C5 . . 123.5(4) ?
C4 Fe1 C5 . . 41.85(18) ?
C3 Fe1 C5 . . 68.9(2) ?
C7 Fe1 C5 . . 161.6(2) ?
C9 Fe1 C2 . . 158.9(3) ?
C4 Fe1 C2 . . 67.4(3) ?
C3 Fe1 C2 . . 40.5(2) ?
C7 Fe1 C2 . . 107.7(3) ?
C5 Fe1 C2 . . 67.9(2) ?
C9 Fe1 C8 . . 40.0(3) ?
C4 Fe1 C8 . . 119.0(3) ?
C3 Fe1 C8 . . 104.6(3) ?
C7 Fe1 C8 . . 41.0(3) ?
C5 Fe1 C8 . . 156.7(3) ?
C2 Fe1 C8 . . 122.5(3) ?
C9 Fe1 C10 . . 41.2(3) ?
C4 Fe1 C10 . . 126.0(3) ?
C3 Fe1 C10 . . 160.8(2) ?
C7 Fe1 C10 . . 67.8(3) ?
C5 Fe1 C10 . . 109.2(3) ?
C2 Fe1 C10 . . 158.0(2) ?
C8 Fe1 C10 . . 69.2(3) ?
C9 Fe1 C6 . . 66.7(2) ?
C4 Fe1 C6 . . 163.0(3) ?
C3 Fe1 C6 . . 156.8(3) ?
C7 Fe1 C6 . . 40.1(2) ?
C5 Fe1 C6 . . 126.3(2) ?
C2 Fe1 C6 . . 123.5(2) ?
C8 Fe1 C6 . . 68.2(2) ?
C10 Fe1 C6 . . 39.3(2) ?
C9 Fe1 C1 . . 158.7(4) ?
C4 Fe1 C1 . . 68.98(17) ?
C3 Fe1 C1 . . 69.32(16) ?
C7 Fe1 C1 . . 124.7(2) ?
C5 Fe1 C1 . . 40.24(18) ?
C2 Fe1 C1 . . 41.11(17) ?
C8 Fe1 C1 . . 160.4(3) ?
C10 Fe1 C1 . . 122.4(2) ?
C6 Fe1 C1 . . 109.70(17) ?
C17 Fe2 C12 . . 108.7(2) ?
C17 Fe2 C20 . . 66.7(2) ?
C12 Fe2 C20 . . 165.6(2) ?
C17 Fe2 C19 . . 66.5(2) ?
C12 Fe2 C19 . . 152.0(2) ?
C20 Fe2 C19 . . 40.4(2) ?
C17 Fe2 C15 . . 154.4(2) ?
C12 Fe2 C15 . . 67.81(16) ?
C20 Fe2 C15 . . 110.04(19) ?
C19 Fe2 C15 . . 128.7(2) ?
C17 Fe2 C18 . . 39.8(2) ?
C12 Fe2 C18 . . 118.6(2) ?
C20 Fe2 C18 . . 67.3(2) ?
C19 Fe2 C18 . . 39.7(2) ?
C15 Fe2 C18 . . 164.9(2) ?
C17 Fe2 C16 . . 39.6(2) ?
C12 Fe2 C16 . . 127.37(19) ?
C20 Fe2 C16 . . 40.4(2) ?
C19 Fe2 C16 . . 67.75(19) ?
C15 Fe2 C16 . . 121.0(2) ?
C18 Fe2 C16 . . 67.5(2) ?
C17 Fe2 C14 . . 163.6(2) ?
C12 Fe2 C14 . . 67.47(17) ?
C20 Fe2 C14 . . 120.9(2) ?
C19 Fe2 C14 . . 108.89(18) ?
C15 Fe2 C14 . . 40.68(17) ?
C18 Fe2 C14 . . 126.6(2) ?
C16 Fe2 C14 . . 155.3(2) ?
C17 Fe2 C13 . . 126.7(2) ?
C12 Fe2 C13 . . 40.30(16) ?
C20 Fe2 C13 . . 153.5(2) ?
C19 Fe2 C13 . . 118.67(19) ?
C15 Fe2 C13 . . 68.10(17) ?
C18 Fe2 C13 . . 107.2(2) ?
C16 Fe2 C13 . . 163.8(2) ?
C14 Fe2 C13 . . 40.10(18) ?
C17 Fe2 C11 . . 119.22(19) ?
C12 Fe2 C11 . . 41.07(14) ?
C20 Fe2 C11 . . 127.9(2) ?
C19 Fe2 C11 . . 166.2(2) ?
C15 Fe2 C11 . . 41.04(15) ?
C18 Fe2 C11 . . 152.4(2) ?
C16 Fe2 C11 . . 107.95(17) ?
C14 Fe2 C11 . . 69.14(16) ?
C13 Fe2 C11 . . 69.26(15) ?
C5 C1 C2 . . 106.1(4) ?
C5 C1 Si1 . . 126.7(3) ?
C2 C1 Si1 . . 127.1(3) ?
C5 C1 Fe1 . . 69.0(2) ?
C2 C1 Fe1 . . 68.8(2) ?
Si1 C1 Fe1 . . 125.63(19) ?
C3 C2 C1 . . 109.7(5) ?
C3 C2 Fe1 . . 69.6(3) ?
C1 C2 Fe1 . . 70.1(2) ?
C3 C2 H2 . . 125.2 ?
C1 C2 H2 . . 125.2 ?
Fe1 C2 H2 . . 125.2 ?
C4 C3 C2 . . 107.8(4) ?
C4 C3 Fe1 . . 70.0(3) ?
C2 C3 Fe1 . . 69.9(3) ?
C4 C3 H3 . . 126.1 ?
C2 C3 H3 . . 126.1 ?
Fe1 C3 H3 . . 125.5 ?
C3 C4 C5 . . 108.3(5) ?
C3 C4 Fe1 . . 70.1(3) ?
C5 C4 Fe1 . . 69.0(2) ?
C3 C4 H4 . . 125.9 ?
C5 C4 H4 . . 125.9 ?
Fe1 C4 H4 . . 125.9 ?
C1 C5 C4 . . 108.2(5) ?
C1 C5 Fe1 . . 70.7(2) ?
C4 C5 Fe1 . . 69.1(2) ?
C1 C5 H5 . . 125.9 ?
C4 C5 H5 . . 125.9 ?
Fe1 C5 H5 . . 125.8 ?
C10 C6 C7 . . 110.1(5) ?
C10 C6 Fe1 . . 70.3(3) ?
C7 C6 Fe1 . . 69.5(3) ?
C10 C6 H6 . . 124.9 ?
C7 C6 H6 . . 124.9 ?
Fe1 C6 H6 . . 126.9 ?
C6 C7 C8 . . 108.2(7) ?
C6 C7 Fe1 . . 70.4(3) ?
C8 C7 Fe1 . . 69.7(3) ?
C6 C7 H7 . . 125.9 ?
C8 C7 H7 . . 125.9 ?
Fe1 C7 H7 . . 125.6 ?
C9 C8 C7 . . 105.6(6) ?
C9 C8 Fe1 . . 69.4(3) ?
C7 C8 Fe1 . . 69.3(3) ?
C9 C8 H8 . . 127.2 ?
C7 C8 H8 . . 127.2 ?
Fe1 C8 H8 . . 127.2 ?
C8 C9 C10 . . 110.5(7) ?
C8 C9 Fe1 . . 70.5(4) ?
C10 C9 Fe1 . . 70.1(3) ?
C8 C9 H9 . . 124.7 ?
C10 C9 H9 . . 124.7 ?
Fe1 C9 H9 . . 124.7 ?
C6 C10 C9 . . 105.6(7) ?
C6 C10 Fe1 . . 70.4(3) ?
C9 C10 Fe1 . . 68.7(3) ?
C6 C10 H10 . . 127.2 ?
C9 C10 H10 . . 127.2 ?
Fe1 C10 H10 . . 127.2 ?
C15 C11 C12 . . 104.7(3) ?
C15 C11 Si1 . . 127.8(3) ?
C12 C11 Si1 . . 127.4(3) ?
C15 C11 Fe2 . . 68.90(19) ?
C12 C11 Fe2 . . 68.60(19) ?
Si1 C11 Fe2 . . 123.92(18) ?
C13 C12 C11 . . 110.5(3) ?
C13 C12 Fe2 . . 70.6(2) ?
C11 C12 Fe2 . . 70.33(18) ?
C13 C12 H12 . . 124.8 ?
C11 C12 H12 . . 124.8 ?
Fe2 C12 H12 . . 125.9 ?
C12 C13 C14 . . 107.5(4) ?
C12 C13 Fe2 . . 69.1(2) ?
C14 C13 Fe2 . . 70.0(2) ?
C12 C13 H13 . . 126.3 ?
C14 C13 H13 . . 126.3 ?
Fe2 C13 H13 . . 126.2 ?
C13 C14 C15 . . 108.1(4) ?
C13 C14 Fe2 . . 69.9(2) ?
C15 C14 Fe2 . . 69.2(2) ?
C13 C14 H14 . . 126.0 ?
C15 C14 H14 . . 126.0 ?
Fe2 C14 H14 . . 126.0 ?
C14 C15 C11 . . 109.3(4) ?
C14 C15 Fe2 . . 70.2(2) ?
C11 C15 Fe2 . . 70.06(19) ?
C14 C15 H15 . . 125.4 ?
C11 C15 H15 . . 125.4 ?
Fe2 C15 H15 . . 125.4 ?
C17 C16 C20 . . 106.4(5) ?
C17 C16 Fe2 . . 69.6(3) ?
C20 C16 Fe2 . . 69.3(3) ?
C17 C16 H16 . . 126.8 ?
C20 C16 H16 . . 126.8 ?
Fe2 C16 H16 . . 126.8 ?
C16 C17 C18 . . 110.3(5) ?
C16 C17 Fe2 . . 70.8(3) ?
C18 C17 Fe2 . . 70.5(3) ?
C16 C17 H17 . . 124.9 ?
C18 C17 H17 . . 124.9 ?
Fe2 C17 H17 . . 125.4 ?
C17 C18 C19 . . 107.3(5) ?
C17 C18 Fe2 . . 69.6(3) ?
C19 C18 Fe2 . . 70.0(3) ?
C17 C18 H18 . . 126.4 ?
C19 C18 H18 . . 126.4 ?
Fe2 C18 H18 . . 126.4 ?
C18 C19 C20 . . 108.2(5) ?
C18 C19 Fe2 . . 70.4(2) ?
C20 C19 Fe2 . . 69.7(2) ?
C18 C19 H19 . . 125.9 ?
C20 C19 H19 . . 125.9 ?
Fe2 C19 H19 . . 125.6 ?
C19 C20 C16 . . 107.9(5) ?
C19 C20 Fe2 . . 69.9(3) ?
C16 C20 Fe2 . . 70.3(3) ?
C19 C20 H20 . . 126.1 ?
C16 C20 H20 . . 126.1 ?
Fe2 C20 H20 . . 125.3 ?
C22 C21 O1 . . 125.2(7) ?
C22 C21 H21 . . 117.4 ?
O1 C21 H21 . . 117.4 ?
C21 C22 H22A . . 120.0 ?
C21 C22 H22B . . 120.0 ?
H22A C22 H22B . . 120.0 ?
C24 C23 Si1 . . 131.7(6) ?
C24 C23 H23 . . 114.1 ?
Si1 C23 H23 . . 114.1 ?
C23 C24 H24A . . 120.0 ?
C23 C24 H24B . . 120.0 ?
H24A C24 H24B . . 120.0 ?
C21 O1 Si1 . . 128.7(4) ?
O1 Si1 C23 . . 104.4(3) ?
O1 Si1 C11 . . 109.1(2) ?
C23 Si1 C11 . . 111.7(2) ?
O1 Si1 C1 . . 110.07(17) ?
C23 Si1 C1 . . 111.2(2) ?
C11 Si1 C1 . . 110.25(17) ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C5_00807
_database_code_depnum_ccdc_archive 'CCDC 1556608'
_audit_update_record             
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            C5
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 Fe2 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         510.34

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7847(4)
_cell_length_b                   15.1066(4)
_cell_length_c                   15.2614(5)
_cell_angle_alpha                96.7790(10)
_cell_angle_beta                 108.237(2)
_cell_angle_gamma                111.3130(10)
_cell_volume                     2516.90(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    150
_cell_measurement_theta_min      3.2553
_cell_measurement_theta_max      26.1706
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072

_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            72161
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             9131
_reflns_number_gt                7176
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1401
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         9131
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0908P)²+1.1624P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'APEX2 v2010.9-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2299(3) 0.8672(2) 0.6085(2) 0.0426(7) Uani d . 1 . .
C C2 0.2641(3) 0.9704(2) 0.6377(2) 0.0487(7) Uani d . 1 . .
H H2 0.3339 1.0166 0.6948 0.058 Uiso calc R 1 . .
C C3 0.1812(3) 0.9956(3) 0.5717(3) 0.0558(8) Uani d . 1 . .
H H3 0.1837 1.0616 0.5752 0.067 Uiso calc R 1 . .
C C4 0.0938(3) 0.9091(3) 0.5006(2) 0.0556(8) Uani d . 1 . .
H H4 0.0246 0.9041 0.4459 0.067 Uiso calc R 1 . .
C C5 0.1235(3) 0.8300(2) 0.5226(2) 0.0486(7) Uani d . 1 . .
H H5 0.0774 0.7609 0.4855 0.058 Uiso calc R 1 . .
C C6 0.0508(4) 0.8250(3) 0.7317(3) 0.0714(11) Uani d . 1 . .
H H6 0.0858 0.7826 0.7608 0.086 Uiso calc R 1 . .
C C7 0.0968(4) 0.9283(4) 0.7666(3) 0.0757(12) Uani d . 1 . .
H H7 0.1685 0.9701 0.8245 0.091 Uiso calc R 1 . .
C C8 0.0193(4) 0.9598(4) 0.7031(3) 0.0781(12) Uani d . 1 . .
H H8 0.0283 1.0277 0.7092 0.094 Uiso calc R 1 . .
C C9 -0.0733(4) 0.8767(4) 0.6296(3) 0.0772(12) Uani d . 1 . .
H H9 -0.1397 0.8767 0.5758 0.093 Uiso calc R 1 . .
C C10 -0.0531(4) 0.7942(4) 0.6475(3) 0.0801(13) Uani d . 1 . .
H H10 -0.1029 0.7264 0.6078 0.096 Uiso calc R 1 . .
C C11 0.4226(3) 0.7900(2) 0.6260(2) 0.0422(7) Uani d . 1 . .
C C12 0.5284(3) 0.7751(2) 0.6749(3) 0.0533(8) Uani d . 1 . .
H H12 0.5497 0.7621 0.7381 0.064 Uiso calc R 1 . .
C C13 0.5982(4) 0.7837(3) 0.6168(3) 0.0660(10) Uani d . 1 . .
H H13 0.675 0.777 0.6327 0.079 Uiso calc R 1 . .
C C14 0.5377(4) 0.8039(3) 0.5328(3) 0.0659(10) Uani d . 1 . .
H H14 0.5646 0.8136 0.4798 0.079 Uiso calc R 1 . .
C C15 0.4304(3) 0.8073(2) 0.5382(2) 0.0503(8) Uani d . 1 . .
H H15 0.3716 0.8211 0.4895 0.06 Uiso calc R 1 . .
C C16 0.5870(3) 1.0313(2) 0.7317(2) 0.0502(8) Uani d . 1 . .
H H16 0.5263 1.0313 0.7582 0.06 Uiso calc R 1 . .
C C17 0.6902(3) 1.0150(3) 0.7769(3) 0.0646(10) Uani d . 1 . .
H H17 0.7153 1.0029 0.8403 0.078 Uiso calc R 1 . .
C C18 0.7516(3) 1.0208(3) 0.7135(4) 0.0820(14) Uani d . 1 . .
H H18 0.8271 1.0128 0.7253 0.098 Uiso calc R 1 . .
C C19 0.6868(4) 1.0405(3) 0.6311(4) 0.0802(13) Uani d . 1 . .
H H19 0.7091 1.0484 0.5757 0.096 Uiso calc R 1 . .
C C20 0.5845(3) 1.0466(2) 0.6419(3) 0.0598(9) Uani d . 1 . .
H H20 0.5227 1.0597 0.5956 0.072 Uiso calc R 1 . .
C C21 0.1814(3) 0.6624(2) 0.6311(3) 0.0554(8) Uani d . 1 . .
H H21 0.1137 0.6527 0.6462 0.067 Uiso calc R 1 . .
C C22 0.1834(4) 0.5863(3) 0.5862(3) 0.0778(12) Uani d . 1 . .
H H22A 0.2493 0.5924 0.5696 0.093 Uiso calc R 1 . .
H H22B 0.119 0.5248 0.5703 0.093 Uiso calc R 1 . .
C C23 0.3663(3) 0.8393(2) 0.8024(2) 0.0470(7) Uani d . 1 . .
H H23A 0.4476 0.8912 0.8222 0.056 Uiso calc R 1 . .
H H23B 0.317 0.8686 0.8196 0.056 Uiso calc R 1 . .
C C24 0.3728(3) 0.7629(2) 0.8574(2) 0.0549(8) Uani d . 1 . .
H H24A 0.4269 0.7374 0.8433 0.066 Uiso calc R 1 . .
H H24B 0.2925 0.7086 0.8332 0.066 Uiso calc R 1 . .
C C25 0.4158(4) 0.7964(3) 0.9669(2) 0.0582(9) Uani d . 1 . .
C C26 0.4142(5) 0.7074(3) 1.0064(3) 0.0872(14) Uani d . 1 . .
H H26A 0.4753 0.6894 0.9968 0.131 Uiso calc R 1 . .
H H26B 0.3357 0.6531 0.9735 0.131 Uiso calc R 1 . .
H H26C 0.4306 0.724 1.0735 0.131 Uiso calc R 1 . .
C C27 0.5426(4) 0.8801(4) 1.0113(4) 0.0956(15) Uani d . 1 . .
H H27A 0.5676 0.8981 1.0795 0.143 Uiso calc R 1 . .
H H27B 0.542 0.9359 0.987 0.143 Uiso calc R 1 . .
H H27C 0.5985 0.8593 0.9953 0.143 Uiso calc R 1 . .
C C28 0.3263(5) 0.8292(4) 0.9921(3) 0.0846(13) Uani d . 1 . .
H H28A 0.3453 0.8397 1.0596 0.127 Uiso calc R 1 . .
H H28B 0.2449 0.779 0.9579 0.127 Uiso calc R 1 . .
H H28C 0.3323 0.8893 0.9745 0.127 Uiso calc R 1 . .
C C29 0.5397(3) 0.5029(2) 0.7902(2) 0.0491(7) Uani d . 1 . .
C C30 0.5145(3) 0.4685(2) 0.8674(2) 0.0524(8) Uani d . 1 . .
H H30 0.5635 0.4441 0.9125 0.063 Uiso calc R 1 . .
C C31 0.4054(4) 0.4734(3) 0.8677(3) 0.0636(10) Uani d . 1 . .
H H31 0.3673 0.4541 0.9132 0.076 Uiso calc R 1 . .
C C32 0.3623(4) 0.5117(3) 0.7909(3) 0.0687(10) Uani d . 1 . .
H H32 0.2887 0.5232 0.7733 0.082 Uiso calc R 1 . .
C C33 0.4436(4) 0.5296(3) 0.7436(3) 0.0633(9) Uani d . 1 . .
H H33 0.4349 0.555 0.6868 0.076 Uiso calc R 1 . .
C C34 0.3271(7) 0.2942(4) 0.6148(4) 0.111(2) Uani d . 1 . .
H H34 0.357 0.3108 0.5644 0.133 Uiso calc R 1 . .
C C35 0.3745(4) 0.2563(3) 0.6886(5) 0.0976(18) Uani d . 1 . .
H H35 0.4469 0.2433 0.7009 0.117 Uiso calc R 1 . .
C C36 0.3022(6) 0.2390(3) 0.7403(4) 0.0988(16) Uani d . 1 . .
H H36 0.3142 0.2124 0.7963 0.119 Uiso calc R 1 . .
C C37 0.2127(5) 0.2647(4) 0.7010(5) 0.107(2) Uani d . 1 . .
H H37 0.1493 0.2607 0.7255 0.129 Uiso calc R 1 . .
C C38 0.2214(6) 0.2990(5) 0.6253(5) 0.126(3) Uani d . 1 . .
H H38 0.1648 0.3203 0.5836 0.151 Uiso calc R 1 . .
C C39 0.7376(3) 0.4313(2) 0.8075(3) 0.0521(8) Uani d . 1 . .
C C40 0.8289(3) 0.4499(3) 0.8994(3) 0.0587(9) Uani d . 1 . .
H H40 0.871 0.5125 0.9489 0.07 Uiso calc R 1 . .
C C41 0.8513(4) 0.3660(3) 0.9076(3) 0.0688(10) Uani d . 1 . .
H H41 0.91 0.36 0.9632 0.083 Uiso calc R 1 . .
C C42 0.7754(4) 0.2931(3) 0.8219(4) 0.0788(12) Uani d . 1 . .
H H42 0.7715 0.2268 0.8069 0.095 Uiso calc R 1 . .
C C43 0.7052(3) 0.3320(3) 0.7601(3) 0.0709(11) Uani d . 1 . .
H H43 0.645 0.2967 0.6951 0.085 Uiso calc R 1 . .
C C44 0.9526(5) 0.5066(5) 0.7194(4) 0.1002(17) Uani d . 1 . .
H H44 0.922 0.5527 0.6933 0.12 Uiso calc R 1 . .
C C45 1.0425(6) 0.5262(6) 0.8100(5) 0.126(3) Uani d . 1 . .
H H45 1.0854 0.589 0.8591 0.152 Uiso calc R 1 . .
C C46 1.0603(5) 0.4417(8) 0.8182(5) 0.128(3) Uani d . 1 . .
H H46 1.1179 0.4349 0.874 0.154 Uiso calc R 1 . .
C C47 0.9836(6) 0.3689(6) 0.7342(5) 0.124(2) Uani d . 1 . .
H H47 0.9773 0.3017 0.7199 0.149 Uiso calc R 1 . .
C C48 0.9175(5) 0.4084(6) 0.6733(4) 0.1066(19) Uani d . 1 . .
H H48 0.8558 0.3731 0.6087 0.128 Uiso calc R 1 . .
C C49 0.6339(5) 0.4932(5) 0.6306(3) 0.1071(19) Uani d . 1 . .
H H49 0.5734 0.4294 0.6022 0.129 Uiso calc R 1 . .
C C50 0.6540(7) 0.5254(9) 0.5762(5) 0.215(6) Uani d . 1 . .
H H50A 0.713 0.5896 0.5924 0.258 Uiso calc R 1 . .
H H50B 0.6125 0.4895 0.5125 0.258 Uiso calc R 1 . .
C C51 0.7904(4) 0.6499(3) 0.8209(3) 0.0655(10) Uani d . 1 . .
H H51A 0.8691 0.655 0.8231 0.079 Uiso calc R 1 . .
H H51B 0.7679 0.6905 0.7808 0.079 Uiso calc R 1 . .
C C52 0.8049(5) 0.6933(4) 0.9224(3) 0.0839(13) Uani d . 1 . .
H H52A 0.7244 0.6819 0.9204 0.101 Uiso calc R 1 . .
H H52B 0.8332 0.6549 0.9627 0.101 Uiso calc R 1 . .
C C53 0.8786(3) 0.7894(3) 0.9672(2) 0.0614(9) Uani d . 1 . .
C C54 0.8438(6) 0.8623(4) 0.9105(5) 0.150(3) Uani d . 1 . .
H H54A 0.8687 0.8619 0.8573 0.225 Uiso calc R 1 . .
H H54B 0.8843 0.9276 0.9522 0.225 Uiso calc R 1 . .
H H54C 0.7574 0.8415 0.8876 0.225 Uiso calc R 1 . .
C C55 0.8816(6) 0.8217(5) 1.0678(4) 0.140(3) Uani d . 1 . .
H H55A 0.8009 0.8095 1.0637 0.211 Uiso calc R 1 . .
H H55B 0.9337 0.8907 1.0946 0.211 Uiso calc R 1 . .
H H55C 0.9122 0.785 1.1079 0.211 Uiso calc R 1 . .
C C56 1.0129(4) 0.8212(4) 0.9788(4) 0.1120(19) Uani d . 1 . .
H H56A 1.0465 0.7838 1.0157 0.168 Uiso calc R 1 . .
H H56B 1.0587 0.89 1.0109 0.168 Uiso calc R 1 . .
H H56C 1.0167 0.8094 0.9169 0.168 Uiso calc R 1 . .
Fe Fe1 0.09380(4) 0.89437(3) 0.63230(3) 0.04562(14) Uani d . 1 . .
Fe Fe2 0.58032(4) 0.91091(3) 0.64917(3) 0.04270(14) Uani d . 1 . .
Fe Fe3 0.37280(4) 0.38477(3) 0.74210(3) 0.04930(15) Uani d . 1 . .
Fe Fe4 0.88540(4) 0.41437(4) 0.79538(4) 0.05786(16) Uani d . 1 . .
Si Si1 0.30190(7) 0.79117(6) 0.66888(6) 0.0398(2) Uani d . 1 . .
Si Si2 0.67626(9) 0.51839(7) 0.76176(7) 0.0520(2) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 . 1.427(4) ?
C1 C2 . 1.428(4) ?
C1 Si1 . 1.872(3) ?
C1 Fe1 . 2.051(3) ?
C2 C3 . 1.412(5) ?
C2 Fe1 . 2.029(3) ?
C2 H2 . 0.98 ?
C3 C4 . 1.407(5) ?
C3 Fe1 . 2.044(3) ?
C3 H3 . 0.98 ?
C4 C5 . 1.425(5) ?
C4 Fe1 . 2.048(3) ?
C4 H4 . 0.98 ?
C5 Fe1 . 2.043(3) ?
C5 H5 . 0.98 ?
C6 C10 . 1.405(6) ?
C6 C7 . 1.415(6) ?
C6 Fe1 . 2.044(4) ?
C6 H6 . 0.98 ?
C7 C8 . 1.413(6) ?
C7 Fe1 . 2.038(4) ?
C7 H7 . 0.98 ?
C8 C9 . 1.411(6) ?
C8 Fe1 . 2.032(4) ?
C8 H8 . 0.98 ?
C9 C10 . 1.402(6) ?
C9 Fe1 . 2.041(4) ?
C9 H9 . 0.98 ?
C10 Fe1 . 2.039(4) ?
C10 H10 . 0.98 ?
C11 C15 . 1.423(4) ?
C11 C12 . 1.438(4) ?
C11 Si1 . 1.859(3) ?
C11 Fe2 . 2.063(3) ?
C12 C13 . 1.429(5) ?
C12 Fe2 . 2.042(3) ?
C12 H12 . 0.98 ?
C13 C14 . 1.407(6) ?
C13 Fe2 . 2.039(3) ?
C13 H13 . 0.98 ?
C14 C15 . 1.418(5) ?
C14 Fe2 . 2.035(3) ?
C14 H14 . 0.98 ?
C15 Fe2 . 2.038(3) ?
C15 H15 . 0.98 ?
C16 C17 . 1.409(5) ?
C16 C20 . 1.409(5) ?
C16 Fe2 . 2.045(3) ?
C16 H16 . 0.98 ?
C17 C18 . 1.416(6) ?
C17 Fe2 . 2.050(4) ?
C17 H17 . 0.98 ?
C18 C19 . 1.403(7) ?
C18 Fe2 . 2.035(4) ?
C18 H18 . 0.98 ?
C19 C20 . 1.402(6) ?
C19 Fe2 . 2.045(4) ?
C19 H19 . 0.98 ?
C20 Fe2 . 2.048(3) ?
C20 H20 . 0.98 ?
C21 C22 . 1.280(5) ?
C21 Si1 . 1.868(3) ?
C21 H21 . 0.93 ?
C22 H22A . 0.93 ?
C22 H22B . 0.93 ?
C23 C24 . 1.517(4) ?
C23 Si1 . 1.877(3) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C25 . 1.541(5) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 C27 . 1.519(6) ?
C25 C28 . 1.531(6) ?
C25 C26 . 1.533(5) ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 C30 . 1.422(5) ?
C29 C33 . 1.435(5) ?
C29 Si2 . 1.868(3) ?
C29 Fe3 . 2.054(3) ?
C30 C31 . 1.425(5) ?
C30 Fe3 . 2.033(3) ?
C30 H30 . 0.98 ?
C31 C32 . 1.414(6) ?
C31 Fe3 . 2.033(3) ?
C31 H31 . 0.98 ?
C32 C33 . 1.409(6) ?
C32 Fe3 . 2.040(4) ?
C32 H32 . 0.98 ?
C33 Fe3 . 2.035(4) ?
C33 H33 . 0.98 ?
C34 C35 . 1.395(8) ?
C34 C38 . 1.435(9) ?
C34 Fe3 . 2.017(4) ?
C34 H34 . 0.98 ?
C35 C36 . 1.370(7) ?
C35 Fe3 . 2.026(4) ?
C35 H35 . 0.98 ?
C36 C37 . 1.329(8) ?
C36 Fe3 . 2.046(5) ?
C36 H36 . 0.98 ?
C37 C38 . 1.340(9) ?
C37 Fe3 . 2.025(5) ?
C37 H37 . 0.98 ?
C38 Fe3 . 2.019(5) ?
C38 H38 . 0.98 ?
C39 C43 . 1.432(5) ?
C39 C40 . 1.432(5) ?
C39 Si2 . 1.859(4) ?
C39 Fe4 . 2.057(3) ?
C40 C41 . 1.408(5) ?
C40 Fe4 . 2.032(3) ?
C40 H40 . 0.98 ?
C41 C42 . 1.398(6) ?
C41 Fe4 . 2.047(4) ?
C41 H41 . 0.98 ?
C42 C43 . 1.423(6) ?
C42 Fe4 . 2.038(4) ?
C42 H42 . 0.98 ?
C43 Fe4 . 2.031(4) ?
C43 H43 . 0.98 ?
C44 C45 . 1.408(8) ?
C44 C48 . 1.404(8) ?
C44 Fe4 . 2.039(5) ?
C44 H44 . 0.98 ?
C45 C46 . 1.389(9) ?
C45 Fe4 . 2.025(5) ?
C45 H45 . 0.98 ?
C46 C47 . 1.382(9) ?
C46 Fe4 . 2.025(5) ?
C46 H46 . 0.98 ?
C47 C48 . 1.394(8) ?
C47 Fe4 . 2.032(5) ?
C47 H47 . 0.98 ?
C48 Fe4 . 2.029(5) ?
C48 H48 . 0.98 ?
C49 C50 . 1.063(8) ?
C49 Si2 . 1.853(5) ?
C49 H49 . 0.93 ?
C50 H50A . 0.93 ?
C50 H50B . 0.93 ?
C51 C52 . 1.534(5) ?
C51 Si2 . 1.881(4) ?
C51 H51A . 0.97 ?
C51 H51B . 0.97 ?
C52 C53 . 1.353(6) ?
C52 H52A . 0.97 ?
C52 H52B . 0.97 ?
C53 C55 . 1.539(6) ?
C53 C56 . 1.550(6) ?
C53 C54 . 1.581(6) ?
C54 H54A . 0.96 ?
C54 H54B . 0.96 ?
C54 H54C . 0.96 ?
C55 H55A . 0.96 ?
C55 H55B . 0.96 ?
C55 H55C . 0.96 ?
C56 H56A . 0.96 ?
C56 H56B . 0.96 ?
C56 H56C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 . . 105.8(3) ?
C5 C1 Si1 . . 125.2(2) ?
C2 C1 Si1 . . 128.9(2) ?
C5 C1 Fe1 . . 69.28(17) ?
C2 C1 Fe1 . . 68.67(17) ?
Si1 C1 Fe1 . . 124.96(15) ?
C3 C2 C1 . . 109.4(3) ?
C3 C2 Fe1 . . 70.30(19) ?
C1 C2 Fe1 . . 70.35(17) ?
C3 C2 H2 . . 125.3 ?
C1 C2 H2 . . 125.3 ?
Fe1 C2 H2 . . 125.3 ?
C2 C3 C4 . . 108.0(3) ?
C2 C3 Fe1 . . 69.12(18) ?
C4 C3 Fe1 . . 70.02(19) ?
C2 C3 H3 . . 126.0 ?
C4 C3 H3 . . 126.0 ?
Fe1 C3 H3 . . 126.0 ?
C3 C4 C5 . . 107.8(3) ?
C3 C4 Fe1 . . 69.8(2) ?
C5 C4 Fe1 . . 69.43(18) ?
C3 C4 H4 . . 126.1 ?
C5 C4 H4 . . 126.1 ?
Fe1 C4 H4 . . 126.1 ?
C1 C5 C4 . . 109.0(3) ?
C1 C5 Fe1 . . 69.90(17) ?
C4 C5 Fe1 . . 69.80(19) ?
C1 C5 H5 . . 125.5 ?
C4 C5 H5 . . 125.5 ?
Fe1 C5 H5 . . 125.5 ?
C10 C6 C7 . . 108.0(4) ?
C10 C6 Fe1 . . 69.7(2) ?
C7 C6 Fe1 . . 69.5(2) ?
C10 C6 H6 . . 126.0 ?
C7 C6 H6 . . 126.0 ?
Fe1 C6 H6 . . 126.0 ?
C8 C7 C6 . . 107.3(4) ?
C8 C7 Fe1 . . 69.4(2) ?
C6 C7 Fe1 . . 69.9(2) ?
C8 C7 H7 . . 126.3 ?
C6 C7 H7 . . 126.3 ?
Fe1 C7 H7 . . 126.3 ?
C7 C8 C9 . . 108.4(4) ?
C7 C8 Fe1 . . 69.9(2) ?
C9 C8 Fe1 . . 70.1(2) ?
C7 C8 H8 . . 125.8 ?
C9 C8 H8 . . 125.8 ?
Fe1 C8 H8 . . 125.8 ?
C10 C9 C8 . . 107.7(4) ?
C10 C9 Fe1 . . 69.9(2) ?
C8 C9 Fe1 . . 69.4(2) ?
C10 C9 H9 . . 126.2 ?
C8 C9 H9 . . 126.2 ?
Fe1 C9 H9 . . 126.2 ?
C9 C10 C6 . . 108.6(4) ?
C9 C10 Fe1 . . 70.0(2) ?
C6 C10 Fe1 . . 70.1(2) ?
C9 C10 H10 . . 125.7 ?
C6 C10 H10 . . 125.7 ?
Fe1 C10 H10 . . 125.7 ?
C15 C11 C12 . . 105.8(3) ?
C15 C11 Si1 . . 126.3(2) ?
C12 C11 Si1 . . 127.9(2) ?
C15 C11 Fe2 . . 68.79(18) ?
C12 C11 Fe2 . . 68.71(17) ?
Si1 C11 Fe2 . . 125.38(15) ?
C13 C12 C11 . . 108.7(3) ?
C13 C12 Fe2 . . 69.4(2) ?
C11 C12 Fe2 . . 70.27(17) ?
C13 C12 H12 . . 125.6 ?
C11 C12 H12 . . 125.6 ?
Fe2 C12 H12 . . 125.6 ?
C14 C13 C12 . . 107.9(3) ?
C14 C13 Fe2 . . 69.6(2) ?
C12 C13 Fe2 . . 69.60(19) ?
C14 C13 H13 . . 126.0 ?
C12 C13 H13 . . 126.0 ?
Fe2 C13 H13 . . 126.0 ?
C13 C14 C15 . . 107.9(3) ?
C13 C14 Fe2 . . 70.0(2) ?
C15 C14 Fe2 . . 69.75(18) ?
C13 C14 H14 . . 126.1 ?
C15 C14 H14 . . 126.1 ?
Fe2 C14 H14 . . 126.1 ?
C14 C15 C11 . . 109.7(3) ?
C14 C15 Fe2 . . 69.5(2) ?
C11 C15 Fe2 . . 70.62(18) ?
C14 C15 H15 . . 125.2 ?
C11 C15 H15 . . 125.2 ?
Fe2 C15 H15 . . 125.2 ?
C17 C16 C20 . . 108.9(3) ?
C17 C16 Fe2 . . 70.1(2) ?
C20 C16 Fe2 . . 70.0(2) ?
C17 C16 H16 . . 125.5 ?
C20 C16 H16 . . 125.5 ?
Fe2 C16 H16 . . 125.5 ?
C16 C17 C18 . . 106.6(4) ?
C16 C17 Fe2 . . 69.66(19) ?
C18 C17 Fe2 . . 69.2(2) ?
C16 C17 H17 . . 126.7 ?
C18 C17 H17 . . 126.7 ?
Fe2 C17 H17 . . 126.7 ?
C19 C18 C17 . . 108.8(4) ?
C19 C18 Fe2 . . 70.3(2) ?
C17 C18 Fe2 . . 70.3(2) ?
C19 C18 H18 . . 125.6 ?
C17 C18 H18 . . 125.6 ?
Fe2 C18 H18 . . 125.6 ?
C20 C19 C18 . . 108.1(4) ?
C20 C19 Fe2 . . 70.1(2) ?
C18 C19 Fe2 . . 69.5(2) ?
C20 C19 H19 . . 126.0 ?
C18 C19 H19 . . 126.0 ?
Fe2 C19 H19 . . 126.0 ?
C19 C20 C16 . . 107.7(4) ?
C19 C20 Fe2 . . 69.9(2) ?
C16 C20 Fe2 . . 69.72(19) ?
C19 C20 H20 . . 126.2 ?
C16 C20 H20 . . 126.2 ?
Fe2 C20 H20 . . 126.2 ?
C22 C21 Si1 . . 126.0(3) ?
C22 C21 H21 . . 117.0 ?
Si1 C21 H21 . . 117.0 ?
C21 C22 H22A . . 120.0 ?
C21 C22 H22B . . 120.0 ?
H22A C22 H22B . . 120.0 ?
C24 C23 Si1 . . 114.9(2) ?
C24 C23 H23A . . 108.5 ?
Si1 C23 H23A . . 108.5 ?
C24 C23 H23B . . 108.5 ?
Si1 C23 H23B . . 108.5 ?
H23A C23 H23B . . 107.5 ?
C23 C24 C25 . . 117.2(3) ?
C23 C24 H24A . . 108.0 ?
C25 C24 H24A . . 108.0 ?
C23 C24 H24B . . 108.0 ?
C25 C24 H24B . . 108.0 ?
H24A C24 H24B . . 107.2 ?
C27 C25 C28 . . 109.7(4) ?
C27 C25 C26 . . 110.3(4) ?
C28 C25 C26 . . 107.9(3) ?
C27 C25 C24 . . 111.5(3) ?
C28 C25 C24 . . 109.5(3) ?
C26 C25 C24 . . 107.8(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C33 . . 105.7(3) ?
C30 C29 Si2 . . 126.6(3) ?
C33 C29 Si2 . . 127.5(3) ?
C30 C29 Fe3 . . 68.84(19) ?
C33 C29 Fe3 . . 68.8(2) ?
Si2 C29 Fe3 . . 130.07(17) ?
C29 C30 C31 . . 109.2(3) ?
C29 C30 Fe3 . . 70.44(19) ?
C31 C30 Fe3 . . 69.46(19) ?
C29 C30 H30 . . 125.4 ?
C31 C30 H30 . . 125.4 ?
Fe3 C30 H30 . . 125.4 ?
C32 C31 C30 . . 107.7(3) ?
C32 C31 Fe3 . . 70.0(2) ?
C30 C31 Fe3 . . 69.50(18) ?
C32 C31 H31 . . 126.2 ?
C30 C31 H31 . . 126.2 ?
Fe3 C31 H31 . . 126.2 ?
C33 C32 C31 . . 107.8(3) ?
C33 C32 Fe3 . . 69.6(2) ?
C31 C32 Fe3 . . 69.4(2) ?
C33 C32 H32 . . 126.1 ?
C31 C32 H32 . . 126.1 ?
Fe3 C32 H32 . . 126.1 ?
C32 C33 C29 . . 109.5(3) ?
C32 C33 Fe3 . . 70.0(2) ?
C29 C33 Fe3 . . 70.16(19) ?
C32 C33 H33 . . 125.2 ?
C29 C33 H33 . . 125.2 ?
Fe3 C33 H33 . . 125.2 ?
C35 C34 C38 . . 105.4(5) ?
C35 C34 Fe3 . . 70.2(3) ?
C38 C34 Fe3 . . 69.2(3) ?
C35 C34 H34 . . 127.3 ?
C38 C34 H34 . . 127.3 ?
Fe3 C34 H34 . . 127.3 ?
C36 C35 C34 . . 108.5(5) ?
C36 C35 Fe3 . . 71.1(3) ?
C34 C35 Fe3 . . 69.5(3) ?
C36 C35 H35 . . 125.8 ?
C34 C35 H35 . . 125.8 ?
Fe3 C35 H35 . . 125.8 ?
C37 C36 C35 . . 108.0(6) ?
C37 C36 Fe3 . . 70.1(3) ?
C35 C36 Fe3 . . 69.5(3) ?
C37 C36 H36 . . 126.0 ?
C35 C36 H36 . . 126.0 ?
Fe3 C36 H36 . . 126.0 ?
C36 C37 C38 . . 111.8(6) ?
C36 C37 Fe3 . . 71.8(3) ?
C38 C37 Fe3 . . 70.4(3) ?
C36 C37 H37 . . 124.1 ?
C38 C37 H37 . . 124.1 ?
Fe3 C37 H37 . . 124.1 ?
C37 C38 C34 . . 106.4(5) ?
C37 C38 Fe3 . . 70.9(3) ?
C34 C38 Fe3 . . 69.1(3) ?
C37 C38 H38 . . 126.8 ?
C34 C38 H38 . . 126.8 ?
Fe3 C38 H38 . . 126.8 ?
C43 C39 C40 . . 104.8(3) ?
C43 C39 Si2 . . 128.3(3) ?
C40 C39 Si2 . . 126.9(3) ?
C43 C39 Fe4 . . 68.5(2) ?
C40 C39 Fe4 . . 68.56(19) ?
Si2 C39 Fe4 . . 126.77(18) ?
C41 C40 C39 . . 110.2(3) ?
C41 C40 Fe4 . . 70.4(2) ?
C39 C40 Fe4 . . 70.44(19) ?
C41 C40 H40 . . 124.9 ?
C39 C40 H40 . . 124.9 ?
Fe4 C40 H40 . . 124.9 ?
C42 C41 C40 . . 107.7(4) ?
C42 C41 Fe4 . . 69.7(3) ?
C40 C41 Fe4 . . 69.2(2) ?
C42 C41 H41 . . 126.2 ?
C40 C41 H41 . . 126.2 ?
Fe4 C41 H41 . . 126.2 ?
C41 C42 C43 . . 108.2(4) ?
C41 C42 Fe4 . . 70.3(2) ?
C43 C42 Fe4 . . 69.3(2) ?
C41 C42 H42 . . 125.9 ?
C43 C42 H42 . . 125.9 ?
Fe4 C42 H42 . . 125.9 ?
C42 C43 C39 . . 109.2(4) ?
C42 C43 Fe4 . . 69.8(2) ?
C39 C43 Fe4 . . 70.48(19) ?
C42 C43 H43 . . 125.4 ?
C39 C43 H43 . . 125.4 ?
Fe4 C43 H43 . . 125.4 ?
C45 C44 C48 . . 106.0(6) ?
C45 C44 Fe4 . . 69.2(3) ?
C48 C44 Fe4 . . 69.4(3) ?
C45 C44 H44 . . 127.0 ?
C48 C44 H44 . . 127.0 ?
Fe4 C44 H44 . . 127.0 ?
C46 C45 C44 . . 108.7(6) ?
C46 C45 Fe4 . . 69.9(3) ?
C44 C45 Fe4 . . 70.3(3) ?
C46 C45 H45 . . 125.7 ?
C44 C45 H45 . . 125.7 ?
Fe4 C45 H45 . . 125.7 ?
C47 C46 C45 . . 108.5(6) ?
C47 C46 Fe4 . . 70.4(3) ?
C45 C46 Fe4 . . 70.0(3) ?
C47 C46 H46 . . 125.7 ?
C45 C46 H46 . . 125.7 ?
Fe4 C46 H46 . . 125.7 ?
C46 C47 C48 . . 107.7(7) ?
C46 C47 Fe4 . . 69.8(3) ?
C48 C47 Fe4 . . 69.8(3) ?
C46 C47 H47 . . 126.2 ?
C48 C47 H47 . . 126.2 ?
Fe4 C47 H47 . . 126.2 ?
C47 C48 C44 . . 109.1(6) ?
C47 C48 Fe4 . . 70.0(3) ?
C44 C48 Fe4 . . 70.2(3) ?
C47 C48 H48 . . 125.4 ?
C44 C48 H48 . . 125.4 ?
Fe4 C48 H48 . . 125.4 ?
C50 C49 Si2 . . 142.7(7) ?
C50 C49 H49 . . 108.7 ?
Si2 C49 H49 . . 108.7 ?
C49 C50 H50A . . 120.0 ?
C49 C50 H50B . . 120.0 ?
H50A C50 H50B . . 120.0 ?
C52 C51 Si2 . . 116.7(3) ?
C52 C51 H51A . . 108.1 ?
Si2 C51 H51A . . 108.1 ?
C52 C51 H51B . . 108.1 ?
Si2 C51 H51B . . 108.1 ?
H51A C51 H51B . . 107.3 ?
C53 C52 C51 . . 120.3(4) ?
C53 C52 H52A . . 107.2 ?
C51 C52 H52A . . 107.2 ?
C53 C52 H52B . . 107.2 ?
C51 C52 H52B . . 107.2 ?
H52A C52 H52B . . 106.9 ?
C52 C53 C55 . . 113.9(4) ?
C52 C53 C56 . . 114.7(4) ?
C55 C53 C56 . . 106.2(4) ?
C52 C53 C54 . . 113.6(4) ?
C55 C53 C54 . . 106.0(5) ?
C56 C53 C54 . . 101.3(5) ?
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 ?
C2 Fe1 C8 . . 120.67(17) ?
C2 Fe1 C7 . . 107.78(16) ?
C8 Fe1 C7 . . 40.64(17) ?
C2 Fe1 C10 . . 162.86(17) ?
C8 Fe1 C10 . . 67.8(2) ?
C7 Fe1 C10 . . 68.06(19) ?
C2 Fe1 C6 . . 125.92(15) ?
C8 Fe1 C6 . . 67.97(18) ?
C7 Fe1 C6 . . 40.57(17) ?
C10 Fe1 C6 . . 40.25(17) ?
C2 Fe1 C5 . . 68.05(13) ?
C8 Fe1 C5 . . 160.50(17) ?
C7 Fe1 C5 . . 157.93(16) ?
C10 Fe1 C5 . . 109.16(17) ?
C6 Fe1 C5 . . 123.07(16) ?
C2 Fe1 C9 . . 155.49(17) ?
C8 Fe1 C9 . . 40.53(18) ?
C7 Fe1 C9 . . 68.31(18) ?
C10 Fe1 C9 . . 40.18(18) ?
C6 Fe1 C9 . . 67.83(18) ?
C5 Fe1 C9 . . 124.69(17) ?
C2 Fe1 C3 . . 40.58(13) ?
C8 Fe1 C3 . . 106.31(17) ?
C7 Fe1 C3 . . 123.80(18) ?
C10 Fe1 C3 . . 155.68(17) ?
C6 Fe1 C3 . . 161.57(17) ?
C5 Fe1 C3 . . 68.08(14) ?
C9 Fe1 C3 . . 120.02(17) ?
C2 Fe1 C4 . . 68.03(14) ?
C8 Fe1 C4 . . 123.03(17) ?
C7 Fe1 C4 . . 159.77(18) ?
C10 Fe1 C4 . . 121.72(17) ?
C6 Fe1 C4 . . 157.62(17) ?
C5 Fe1 C4 . . 40.77(13) ?
C9 Fe1 C4 . . 106.82(16) ?
C3 Fe1 C4 . . 40.21(15) ?
C2 Fe1 C1 . . 40.98(12) ?
C8 Fe1 C1 . . 156.60(17) ?
C7 Fe1 C1 . . 121.72(15) ?
C10 Fe1 C1 . . 125.81(17) ?
C6 Fe1 C1 . . 108.89(15) ?
C5 Fe1 C1 . . 40.82(12) ?
C9 Fe1 C1 . . 161.80(17) ?
C3 Fe1 C1 . . 68.98(13) ?
C4 Fe1 C1 . . 69.01(13) ?
C14 Fe2 C15 . . 40.76(14) ?
C14 Fe2 C18 . . 120.23(17) ?
C15 Fe2 C18 . . 156.14(18) ?
C14 Fe2 C13 . . 40.40(16) ?
C15 Fe2 C13 . . 68.13(15) ?
C18 Fe2 C13 . . 106.74(17) ?
C14 Fe2 C12 . . 68.45(15) ?
C15 Fe2 C12 . . 68.02(14) ?
C18 Fe2 C12 . . 124.35(18) ?
C13 Fe2 C12 . . 40.98(14) ?
C14 Fe2 C16 . . 160.81(16) ?
C15 Fe2 C16 . . 125.69(13) ?
C18 Fe2 C16 . . 67.44(15) ?
C13 Fe2 C16 . . 158.37(16) ?
C12 Fe2 C16 . . 123.73(14) ?
C14 Fe2 C19 . . 106.20(17) ?
C15 Fe2 C19 . . 121.40(18) ?
C18 Fe2 C19 . . 40.23(19) ?
C13 Fe2 C19 . . 122.54(17) ?
C12 Fe2 C19 . . 159.89(17) ?
C16 Fe2 C19 . . 67.41(15) ?
C14 Fe2 C20 . . 123.31(16) ?
C15 Fe2 C20 . . 108.36(15) ?
C18 Fe2 C20 . . 67.55(17) ?
C13 Fe2 C20 . . 158.87(16) ?
C12 Fe2 C20 . . 158.94(14) ?
C16 Fe2 C20 . . 40.28(14) ?
C19 Fe2 C20 . . 40.04(17) ?
C14 Fe2 C17 . . 156.23(16) ?
C15 Fe2 C17 . . 161.95(15) ?
C18 Fe2 C17 . . 40.57(18) ?
C13 Fe2 C17 . . 121.77(17) ?
C12 Fe2 C17 . . 108.56(16) ?
C16 Fe2 C17 . . 40.26(14) ?
C19 Fe2 C17 . . 68.07(18) ?
C20 Fe2 C17 . . 68.06(15) ?
C14 Fe2 C11 . . 69.05(13) ?
C15 Fe2 C11 . . 40.59(13) ?
C18 Fe2 C11 . . 161.58(19) ?
C13 Fe2 C11 . . 69.20(13) ?
C12 Fe2 C11 . . 41.02(13) ?
C16 Fe2 C11 . . 109.34(12) ?
C19 Fe2 C11 . . 157.11(18) ?
C20 Fe2 C11 . . 122.64(14) ?
C17 Fe2 C11 . . 125.19(15) ?
C34 Fe3 C38 . . 41.7(3) ?
C34 Fe3 C37 . . 66.7(2) ?
C38 Fe3 C37 . . 38.7(3) ?
C34 Fe3 C35 . . 40.4(2) ?
C38 Fe3 C35 . . 67.6(2) ?
C37 Fe3 C35 . . 65.2(2) ?
C34 Fe3 C30 . . 143.2(3) ?
C38 Fe3 C30 . . 174.3(3) ?
C37 Fe3 C30 . . 136.4(3) ?
C35 Fe3 C30 . . 114.4(2) ?
C34 Fe3 C31 . . 175.7(3) ?
C38 Fe3 C31 . . 134.0(3) ?
C37 Fe3 C31 . . 109.8(2) ?
C35 Fe3 C31 . . 141.3(2) ?
C30 Fe3 C31 . . 41.04(14) ?
C34 Fe3 C33 . . 112.8(2) ?
C38 Fe3 C33 . . 114.1(2) ?
C37 Fe3 C33 . . 142.1(2) ?
C35 Fe3 C33 . . 140.4(2) ?
C30 Fe3 C33 . . 68.10(15) ?
C31 Fe3 C33 . . 68.20(16) ?
C34 Fe3 C32 . . 137.5(3) ?
C38 Fe3 C32 . . 109.5(2) ?
C37 Fe3 C32 . . 112.5(2) ?
C35 Fe3 C32 . . 177.09(19) ?
C30 Fe3 C32 . . 68.50(15) ?
C31 Fe3 C32 . . 40.63(16) ?
C33 Fe3 C32 . . 40.44(16) ?
C34 Fe3 C36 . . 67.0(2) ?
C38 Fe3 C36 . . 65.9(3) ?
C37 Fe3 C36 . . 38.1(2) ?
C35 Fe3 C36 . . 39.3(2) ?
C30 Fe3 C36 . . 111.9(2) ?
C31 Fe3 C36 . . 112.0(2) ?
C33 Fe3 C36 . . 179.7(2) ?
C32 Fe3 C36 . . 139.8(2) ?
C34 Fe3 C29 . . 114.4(2) ?
C38 Fe3 C29 . . 144.3(3) ?
C37 Fe3 C29 . . 176.5(3) ?
C35 Fe3 C29 . . 113.27(16) ?
C30 Fe3 C29 . . 40.73(13) ?
C31 Fe3 C29 . . 69.22(14) ?
C33 Fe3 C29 . . 41.08(14) ?
C32 Fe3 C29 . . 69.13(15) ?
C36 Fe3 C29 . . 138.7(2) ?
C46 Fe4 C45 . . 40.1(3) ?
C46 Fe4 C48 . . 67.1(2) ?
C45 Fe4 C48 . . 67.3(3) ?
C46 Fe4 C40 . . 124.0(2) ?
C45 Fe4 C40 . . 110.1(2) ?
C48 Fe4 C40 . . 161.0(2) ?
C46 Fe4 C43 . . 157.1(3) ?
C45 Fe4 C43 . . 160.9(3) ?
C48 Fe4 C43 . . 108.0(2) ?
C40 Fe4 C43 . . 67.90(16) ?
C46 Fe4 C47 . . 39.8(3) ?
C45 Fe4 C47 . . 67.3(3) ?
C48 Fe4 C47 . . 40.2(2) ?
C40 Fe4 C47 . . 158.1(2) ?
C43 Fe4 C47 . . 121.9(3) ?
C46 Fe4 C42 . . 121.1(3) ?
C45 Fe4 C42 . . 157.6(3) ?
C48 Fe4 C42 . . 122.3(3) ?
C40 Fe4 C42 . . 67.65(17) ?
C43 Fe4 C42 . . 40.94(17) ?
C47 Fe4 C42 . . 105.9(3) ?
C46 Fe4 C44 . . 68.0(3) ?
C45 Fe4 C44 . . 40.5(2) ?
C48 Fe4 C44 . . 40.4(2) ?
C40 Fe4 C44 . . 125.2(2) ?
C43 Fe4 C44 . . 123.8(2) ?
C47 Fe4 C44 . . 68.1(3) ?
C42 Fe4 C44 . . 159.0(2) ?
C46 Fe4 C41 . . 107.2(2) ?
C45 Fe4 C41 . . 123.6(2) ?
C48 Fe4 C41 . . 157.2(2) ?
C40 Fe4 C41 . . 40.40(15) ?
C43 Fe4 C41 . . 68.15(18) ?
C47 Fe4 C41 . . 121.3(2) ?
C42 Fe4 C41 . . 40.02(17) ?
C44 Fe4 C41 . . 160.3(2) ?
C46 Fe4 C39 . . 160.4(3) ?
C45 Fe4 C39 . . 124.8(3) ?
C48 Fe4 C39 . . 123.6(2) ?
C40 Fe4 C39 . . 41.00(14) ?
C43 Fe4 C39 . . 41.01(14) ?
C47 Fe4 C39 . . 158.6(3) ?
C42 Fe4 C39 . . 69.27(15) ?
C44 Fe4 C39 . . 108.6(2) ?
C41 Fe4 C39 . . 69.19(15) ?
C11 Si1 C21 . . 107.96(15) ?
C11 Si1 C1 . . 109.22(13) ?
C21 Si1 C1 . . 107.23(15) ?
C11 Si1 C23 . . 110.68(15) ?
C21 Si1 C23 . . 110.39(15) ?
C1 Si1 C23 . . 111.24(14) ?
C49 Si2 C39 . . 109.4(2) ?
C49 Si2 C29 . . 109.89(19) ?
C39 Si2 C29 . . 109.56(15) ?
C49 Si2 C51 . . 109.8(2) ?
C39 Si2 C51 . . 111.31(18) ?
C29 Si2 C51 . . 106.85(16) ?
