#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:12 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317452.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4317452
loop_
_publ_author_name
'Ajay Kayal'
'Sonny C. Lee'
_publ_contact_author_address
;
Department of Chemistry
Princeton University
Princeton
NJ 08544
USA
;
_publ_contact_author_email       sclee@chemvax.princeton.edu
_publ_contact_author_fax         '1 609 258 6746'
_publ_contact_author_name        'Sonny C. Lee'
_publ_contact_author_phone       '1 609 258 3879'
_publ_section_title
;
 3,3'-Bis(triphenylsilyl)biphenoxide as a Sterically Hindered Ligand on
 Fe(II), Fe(III), and Cr(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              321
_journal_page_last               330
_journal_paper_doi               10.1021/ic010909y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C56 H52 Fe O4 Si2'
_chemical_formula_weight         901.01
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.939(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8422(6)
_cell_length_b                   14.6838(7)
_cell_length_c                   22.3321(6)
_cell_measurement_reflns_used    21343
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.66
_cell_volume                     4533.2(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21343
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue-green'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_obs          0.0512
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0595P)²+1.0102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1297
_refine_ls_wR_factor_obs         0.1105
_reflns_number_observed          5224
_reflns_number_total             7969
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic010909y_7.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+1.0102P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+1.0102P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4317452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.50695(3) 0.12556(3) 0.24280(2) 0.02170(15) Uani 1 d . .
Si1 Si 0.32452(6) 0.04338(6) 0.07934(3) 0.0190(2) Uani 1 d . .
Si2 Si 0.66909(6) 0.02974(7) 0.41499(3) 0.0203(2) Uani 1 d . .
O1 O 0.40721(13) 0.0513(2) 0.20695(8) 0.0213(5) Uani 1 d . .
O2 O 0.58651(13) 0.03892(15) 0.28636(8) 0.0207(5) Uani 1 d . .
O3 O 0.61616(14) 0.2216(2) 0.23505(8) 0.0271(6) Uani 1 d . .
O4 O 0.42193(14) 0.2368(2) 0.26064(8) 0.0263(5) Uani 1 d . .
C11 C 0.4695(2) -0.1013(2) 0.21724(12) 0.0196(7) Uani 1 d . .
C12 C 0.4261(2) -0.0297(2) 0.18292(12) 0.0193(7) Uani 1 d . .
C13 C 0.3974(2) -0.0449(2) 0.12174(12) 0.0160(7) Uani 1 d . .
C14 C 0.4198(2) -0.1274(2) 0.09531(12) 0.0197(7) Uani 1 d . .
H14 H 0.4028(2) -0.1365(2) 0.05399(12) 0.024 Uiso 1 calc R .
C15 C 0.4662(2) -0.1964(2) 0.12747(12) 0.0232(8) Uani 1 d . .
H15 H 0.4824(2) -0.2518(2) 0.10847(12) 0.028 Uiso 1 calc R .
C16 C 0.4885(2) -0.1831(2) 0.18794(12) 0.0228(8) Uani 1 d . .
H16 H 0.5180(2) -0.2315(2) 0.21047(12) 0.027 Uiso 1 calc R .
C21 C 0.4911(2) -0.0991(2) 0.28374(13) 0.0210(7) Uani 1 d . .
C22 C 0.5520(2) -0.0344(2) 0.31382(12) 0.0197(7) Uani 1 d . .
C23 C 0.5815(2) -0.0494(2) 0.37503(12) 0.0201(7) Uani 1 d . .
C24 C 0.5452(2) -0.1233(2) 0.40510(13) 0.0224(8) Uani 1 d . .
H24 H 0.5649(2) -0.1326(2) 0.44602(13) 0.027 Uiso 1 calc R .
C25 C 0.4809(2) -0.1840(2) 0.37715(13) 0.0270(8) Uani 1 d . .
H25 H 0.4549(2) -0.2332(2) 0.39880(13) 0.032 Uiso 1 calc R .
C26 C 0.4553(2) -0.1713(2) 0.31663(13) 0.0250(8) Uani 1 d . .
H26 H 0.4119(2) -0.2132(2) 0.29707(13) 0.030 Uiso 1 calc R .
C31 C 0.2005(2) 0.0573(2) 0.10975(12) 0.0206(7) Uani 1 d . .
C32 C 0.1898(2) 0.0804(2) 0.16971(13) 0.0290(9) Uani 1 d . .
H32 H 0.2458(2) 0.0886(2) 0.19553(13) 0.035 Uiso 1 calc R .
C33 C 0.0995(2) 0.0918(3) 0.19232(14) 0.0353(9) Uani 1 d . .
H33 H 0.0944(2) 0.1092(3) 0.23301(14) 0.042 Uiso 1 calc R .
C34 C 0.0168(2) 0.0783(2) 0.15659(14) 0.0313(9) Uani 1 d . .
H34 H -0.0451(2) 0.0849(2) 0.17256(14) 0.038 Uiso 1 calc R .
C35 C 0.0251(2) 0.0551(2) 0.09746(14) 0.0312(9) Uani 1 d . .
H35 H -0.0314(2) 0.0460(2) 0.07224(14) 0.037 Uiso 1 calc R .
C36 C 0.1153(2) 0.0450(2) 0.07452(14) 0.0283(8) Uani 1 d . .
H36 H 0.1195(2) 0.0292(2) 0.03348(14) 0.034 Uiso 1 calc R .
C41 C 0.3061(2) 0.0049(2) -0.00154(12) 0.0199(7) Uani 1 d . .
C42 C 0.3469(2) 0.0541(2) -0.04790(12) 0.0227(8) Uani 1 d . .
H42 H 0.3858(2) 0.1059(2) -0.03829(12) 0.027 Uiso 1 calc R .
C43 C 0.3316(2) 0.0286(2) -0.10734(13) 0.0271(8) Uani 1 d . .
H43 H 0.3611(2) 0.0621(2) -0.13791(13) 0.033 Uiso 1 calc R .
C44 C 0.2742(2) -0.0448(3) -0.12217(13) 0.0279(9) Uani 1 d . .
H44 H 0.2621(2) -0.0606(3) -0.16312(13) 0.034 Uiso 1 calc R .
C45 C 0.2337(2) -0.0962(2) -0.07792(13) 0.0273(8) Uani 1 d . .
H45 H 0.1949(2) -0.1479(2) -0.08819(13) 0.033 Uiso 1 calc R .
C46 C 0.2505(2) -0.0711(2) -0.01810(13) 0.0256(8) Uani 1 d . .
H46 H 0.2233(2) -0.1068(2) 0.01228(13) 0.031 Uiso 1 calc R .
C51 C 0.3878(2) 0.1561(2) 0.07668(12) 0.0202(7) Uani 1 d . .
C52 C 0.4865(2) 0.1582(2) 0.06592(12) 0.0234(8) Uani 1 d . .
H52 H 0.5219(2) 0.1028(2) 0.06534(12) 0.028 Uiso 1 calc R .
C53 C 0.5335(2) 0.2397(2) 0.05610(12) 0.0255(8) Uani 1 d . .
H53 H 0.6004(2) 0.2396(2) 0.04839(12) 0.031 Uiso 1 calc R .
C54 C 0.4836(2) 0.3212(2) 0.05746(13) 0.0271(8) Uani 1 d . .
H54 H 0.5160(2) 0.3770(2) 0.05048(13) 0.033 Uiso 1 calc R .
C55 C 0.3867(2) 0.3212(2) 0.06901(13) 0.0272(8) Uani 1 d . .
H55 H 0.3525(2) 0.3771(2) 0.07096(13) 0.033 Uiso 1 calc R .
C56 C 0.3387(2) 0.2385(2) 0.07787(12) 0.0253(8) Uani 1 d . .
H56 H 0.2716(2) 0.2389(2) 0.08479(12) 0.030 Uiso 1 calc R .
C61 C 0.7013(2) -0.0190(2) 0.49153(12) 0.0237(8) Uani 1 d . .
C62 C 0.7556(2) -0.0984(3) 0.49744(14) 0.0329(9) Uani 1 d . .
H62 H 0.7714(2) -0.1303(3) 0.46224(14) 0.039 Uiso 1 calc R .
C63 C 0.7873(2) -0.1328(3) 0.5525(2) 0.0457(11) Uani 1 d . .
H63 H 0.8248(2) -0.1870(3) 0.5550(2) 0.055 Uiso 1 calc R .
C64 C 0.7636(3) -0.0873(4) 0.6038(2) 0.0511(13) Uani 1 d . .
H64 H 0.7862(3) -0.1096(4) 0.6420(2) 0.061 Uiso 1 calc R .
C65 C 0.7079(3) -0.0103(3) 0.60025(14) 0.0461(12) Uani 1 d . .
H65 H 0.6907(3) 0.0197(3) 0.63586(14) 0.055 Uiso 1 calc R .
C66 C 0.6761(2) 0.0243(3) 0.54436(12) 0.0303(9) Uani 1 d . .
H66 H 0.6372(2) 0.0776(3) 0.54220(12) 0.036 Uiso 1 calc R .
C71 C 0.7898(2) 0.0376(2) 0.38015(12) 0.0221(8) Uani 1 d . .
C72 C 0.8725(2) 0.0581(2) 0.41671(13) 0.0274(8) Uani 1 d . .
H72 H 0.8650(2) 0.0726(2) 0.45766(13) 0.033 Uiso 1 calc R .
C73 C 0.9638(2) 0.0579(2) 0.39545(14) 0.0301(8) Uani 1 d . .
H73 H 1.0180(2) 0.0727(2) 0.42151(14) 0.036 Uiso 1 calc R .
C74 C 0.9772(2) 0.0364(3) 0.33640(14) 0.0339(9) Uani 1 d . .
H74 H 1.0403(2) 0.0354(3) 0.32157(14) 0.041 Uiso 1 calc R .
C75 C 0.8974(2) 0.0161(3) 0.29909(14) 0.0359(10) Uani 1 d . .
H75 H 0.9060(2) 0.0013(3) 0.25830(14) 0.043 Uiso 1 calc R .
C76 C 0.8052(2) 0.0171(2) 0.32018(13) 0.0271(8) Uani 1 d . .
H76 H 0.7514(2) 0.0036(2) 0.29352(13) 0.033 Uiso 1 calc R .
C81 C 0.6141(2) 0.1439(2) 0.42638(12) 0.0215(8) Uani 1 d . .
C82 C 0.6693(2) 0.2212(3) 0.43921(14) 0.0323(9) Uani 1 d . .
H82 H 0.7379(2) 0.2168(3) 0.44027(14) 0.039 Uiso 1 calc R .
C83 C 0.6270(3) 0.3048(3) 0.4505(2) 0.0425(10) Uani 1 d . .
H83 H 0.6665(3) 0.3566(3) 0.4591(2) 0.051 Uiso 1 calc R .
C84 C 0.5273(2) 0.3127(3) 0.44932(15) 0.0369(9) Uani 1 d . .
H84 H 0.4980(2) 0.3697(3) 0.45693(15) 0.044 Uiso 1 calc R .
C85 C 0.4716(2) 0.2375(3) 0.43706(14) 0.0314(9) Uani 1 d . .
H85 H 0.4031(2) 0.2424(3) 0.43638(14) 0.038 Uiso 1 calc R .
C86 C 0.5138(2) 0.1541(2) 0.42563(12) 0.0260(8) Uani 1 d . .
H86 H 0.4735(2) 0.1029(2) 0.41709(12) 0.031 Uiso 1 calc R .
C301 C 0.6643(2) 0.2485(3) 0.29217(13) 0.0355(9) Uani 1 d . .
H30A H 0.6830(2) 0.1940(3) 0.31619(13) 0.043 Uiso 1 calc R .
H30B H 0.6208(2) 0.2865(3) 0.31555(13) 0.043 Uiso 1 calc R .
C302 C 0.7522(2) 0.3016(3) 0.27680(14) 0.0401(10) Uani 1 d . .
H30C H 0.8076(2) 0.2883(3) 0.30532(14) 0.048 Uiso 1 calc R .
H30D H 0.7392(2) 0.3679(3) 0.27681(14) 0.048 Uiso 1 calc R .
C303 C 0.7715(2) 0.2679(3) 0.21428(14) 0.0436(11) Uani 1 d . .
H30E H 0.8087(2) 0.3131(3) 0.19202(14) 0.052 Uiso 1 calc R .
H30F H 0.8069(2) 0.2093(3) 0.21571(14) 0.052 Uiso 1 calc R .
C304 C 0.6717(2) 0.2566(2) 0.18686(13) 0.0287(8) Uani 1 d . .
H30G H 0.6454(2) 0.3156(2) 0.17217(13) 0.034 Uiso 1 calc R .
H30H H 0.6712(2) 0.2130(2) 0.15298(13) 0.034 Uiso 1 calc R .
C401 C 0.4235(2) 0.3262(2) 0.23265(14) 0.0308(8) Uani 1 d . .
H40A H 0.4389(2) 0.3213(2) 0.18998(14) 0.037 Uiso 1 calc R .
H40B H 0.4719(2) 0.3662(2) 0.25362(14) 0.037 Uiso 1 calc R .
C402 C 0.3226(2) 0.3626(3) 0.23851(15) 0.0407(10) Uani 1 d . .
H40C H 0.2785(2) 0.3415(3) 0.20506(15) 0.049 Uiso 1 calc R .
H40D H 0.3222(2) 0.4300(3) 0.23968(15) 0.049 Uiso 1 calc R .
C403 C 0.2948(3) 0.3227(3) 0.29757(15) 0.0405(10) Uani 1 d . .
H40E H 0.3248(3) 0.3567(3) 0.33195(15) 0.049 Uiso 1 calc R .
H40F H 0.2237(3) 0.3218(3) 0.30073(15) 0.049 Uiso 1 calc R .
C404 C 0.3350(2) 0.2283(2) 0.29417(13) 0.0300(9) Uani 1 d . .
H40G H 0.3508(2) 0.2040(2) 0.33484(13) 0.036 Uiso 1 calc R .
H40H H 0.2878(2) 0.1871(2) 0.27326(13) 0.036 Uiso 1 calc R .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 102.65(9) . . ?
O1 Fe1 O4 97.23(9) . . ?
O2 Fe1 O4 138.27(8) . . ?
O1 Fe1 O3 150.17(8) . . ?
O2 Fe1 O3 95.24(8) . . ?
O4 Fe1 O3 84.46(9) . . ?
C13 Si1 C51 112.81(13) . . ?
C13 Si1 C31 111.66(13) . . ?
C51 Si1 C31 110.53(14) . . ?
C13 Si1 C41 108.54(13) . . ?
C51 Si1 C41 105.84(13) . . ?
C31 Si1 C41 107.12(13) . . ?
C81 Si2 C23 111.36(13) . . ?
C81 Si2 C71 112.24(15) . . ?
C23 Si2 C71 114.08(13) . . ?
C81 Si2 C61 107.28(14) . . ?
C23 Si2 C61 108.29(14) . . ?
C71 Si2 C61 102.95(13) . . ?
C12 O1 Fe1 121.7(2) . . ?
C22 O2 Fe1 123.9(2) . . ?
C304 O3 C301 108.5(2) . . ?
C304 O3 Fe1 135.8(2) . . ?
C301 O3 Fe1 114.2(2) . . ?
C401 O4 C404 109.2(2) . . ?
C401 O4 Fe1 127.6(2) . . ?
C404 O4 Fe1 121.8(2) . . ?
C16 C11 C12 118.0(3) . . ?
C16 C11 C21 116.6(3) . . ?
C12 C11 C21 125.3(3) . . ?
O1 C12 C11 122.0(3) . . ?
O1 C12 C13 118.4(3) . . ?
C11 C12 C13 119.6(3) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 Si1 121.0(2) . . ?
C12 C13 Si1 119.7(2) . . ?
C15 C14 C13 121.8(3) . . ?
C14 C15 C16 118.6(3) . . ?
C15 C16 C11 122.6(3) . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 C11 116.5(3) . . ?
C22 C21 C11 124.5(3) . . ?
O2 C22 C21 122.7(3) . . ?
O2 C22 C23 118.3(3) . . ?
C21 C22 C23 119.0(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 Si2 119.8(2) . . ?
C22 C23 Si2 120.5(2) . . ?
C23 C24 C25 121.8(3) . . ?
C24 C25 C26 118.5(3) . . ?
C25 C26 C21 122.2(3) . . ?
C36 C31 C32 116.3(3) . . ?
C36 C31 Si1 122.7(2) . . ?
C32 C31 Si1 121.0(2) . . ?
C33 C32 C31 121.5(3) . . ?
C34 C33 C32 120.8(3) . . ?
C35 C34 C33 119.0(3) . . ?
C34 C35 C36 120.3(3) . . ?
C35 C36 C31 122.1(3) . . ?
C46 C41 C42 117.0(3) . . ?
C46 C41 Si1 122.4(2) . . ?
C42 C41 Si1 120.6(2) . . ?
C43 C42 C41 121.3(3) . . ?
C44 C43 C42 120.2(3) . . ?
C43 C44 C45 120.5(3) . . ?
C44 C45 C46 119.1(3) . . ?
C45 C46 C41 121.9(3) . . ?
C56 C51 C52 117.8(3) . . ?
C56 C51 Si1 122.6(2) . . ?
C52 C51 Si1 119.1(3) . . ?
C53 C52 C51 121.1(3) . . ?
C54 C53 C52 120.3(3) . . ?
C55 C54 C53 119.7(3) . . ?
C54 C55 C56 119.9(3) . . ?
C51 C56 C55 121.1(3) . . ?
C62 C61 C66 117.2(3) . . ?
C62 C61 Si2 120.4(2) . . ?
C66 C61 Si2 122.3(3) . . ?
C63 C62 C61 122.5(3) . . ?
C62 C63 C64 119.0(4) . . ?
C65 C64 C63 120.5(3) . . ?
C64 C65 C66 120.2(4) . . ?
C65 C66 C61 120.5(4) . . ?
C76 C71 C72 116.3(3) . . ?
C76 C71 Si2 124.4(2) . . ?
C72 C71 Si2 119.2(2) . . ?
C73 C72 C71 122.4(3) . . ?
C72 C73 C74 120.2(3) . . ?
C73 C74 C75 119.0(3) . . ?
C74 C75 C76 121.0(3) . . ?
C75 C76 C71 121.1(3) . . ?
C82 C81 C86 116.8(3) . . ?
C82 C81 Si2 122.6(2) . . ?
C86 C81 Si2 120.6(3) . . ?
C83 C82 C81 121.8(3) . . ?
C84 C83 C82 120.0(3) . . ?
C85 C84 C83 119.2(4) . . ?
C84 C85 C86 120.8(3) . . ?
C85 C86 C81 121.4(3) . . ?
O3 C301 C302 106.2(2) . . ?
C301 C302 C303 102.9(3) . . ?
C304 C303 C302 102.2(3) . . ?
O3 C304 C303 104.5(2) . . ?
O4 C401 C402 104.4(3) . . ?
C401 C402 C403 102.5(3) . . ?
C404 C403 C402 101.7(3) . . ?
O4 C404 C403 105.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.903(2) . ?
Fe1 O2 1.915(2) . ?
Fe1 O4 2.064(2) . ?
Fe1 O3 2.081(2) . ?
Si1 C13 1.870(3) . ?
Si1 C51 1.875(3) . ?
Si1 C31 1.889(3) . ?
Si1 C41 1.897(3) . ?
Si2 C81 1.864(3) . ?
Si2 C23 1.873(3) . ?
Si2 C71 1.882(3) . ?
Si2 C61 1.886(3) . ?
O1 C12 1.337(4) . ?
O2 C22 1.338(4) . ?
O3 C304 1.448(3) . ?
O3 C301 1.463(3) . ?
O4 C401 1.455(4) . ?
O4 C404 1.455(3) . ?
C11 C16 1.399(4) . ?
C11 C12 1.416(4) . ?
C11 C21 1.500(4) . ?
C12 C13 1.421(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.384(4) . ?
C21 C26 1.395(4) . ?
C21 C22 1.417(4) . ?
C22 C23 1.423(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.392(4) . ?
C31 C36 1.396(4) . ?
C31 C32 1.397(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.374(4) . ?
C35 C36 1.382(4) . ?
C41 C46 1.394(4) . ?
C41 C42 1.405(4) . ?
C42 C43 1.385(4) . ?
C43 C44 1.370(5) . ?
C44 C45 1.384(4) . ?
C45 C46 1.394(4) . ?
C51 C56 1.389(4) . ?
C51 C52 1.400(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.379(4) . ?
C55 C56 1.403(5) . ?
C61 C62 1.390(5) . ?
C61 C66 1.400(4) . ?
C62 C63 1.380(4) . ?
C63 C64 1.381(6) . ?
C64 C65 1.369(6) . ?
C65 C66 1.397(4) . ?
C71 C76 1.400(4) . ?
C71 C72 1.405(4) . ?
C72 C73 1.373(4) . ?
C73 C74 1.378(4) . ?
C74 C75 1.381(4) . ?
C75 C76 1.383(4) . ?
C81 C82 1.391(4) . ?
C81 C86 1.396(4) . ?
C82 C83 1.389(5) . ?
C83 C84 1.384(5) . ?
C84 C85 1.367(5) . ?
C85 C86 1.385(5) . ?
C301 C302 1.500(4) . ?
C302 C303 1.518(4) . ?
C303 C304 1.491(4) . ?
C401 C402 1.507(4) . ?
C402 C403 1.511(5) . ?
C403 C404 1.496(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe1 O1 C12 -41.5(2) . . . . ?
O4 Fe1 O1 C12 175.5(2) . . . . ?
O3 Fe1 O1 C12 84.0(3) . . . . ?
O1 Fe1 O2 C22 -35.7(2) . . . . ?
O4 Fe1 O2 C22 80.8(2) . . . . ?
O3 Fe1 O2 C22 168.3(2) . . . . ?
O1 Fe1 O3 C304 -17.3(4) . . . . ?
O2 Fe1 O3 C304 109.7(3) . . . . ?
O4 Fe1 O3 C304 -112.2(3) . . . . ?
O1 Fe1 O3 C301 178.3(2) . . . . ?
O2 Fe1 O3 C301 -54.6(2) . . . . ?
O4 Fe1 O3 C301 83.5(2) . . . . ?
O1 Fe1 O4 C401 -111.3(2) . . . . ?
O2 Fe1 O4 C401 130.4(2) . . . . ?
O3 Fe1 O4 C401 38.7(2) . . . . ?
O1 Fe1 O4 C404 53.6(2) . . . . ?
O2 Fe1 O4 C404 -64.7(2) . . . . ?
O3 Fe1 O4 C404 -156.4(2) . . . . ?
Fe1 O1 C12 C11 60.1(3) . . . . ?
Fe1 O1 C12 C13 -122.9(2) . . . . ?
C16 C11 C12 O1 -178.6(3) . . . . ?
C21 C11 C12 O1 5.6(5) . . . . ?
C16 C11 C12 C13 4.5(4) . . . . ?
C21 C11 C12 C13 -171.3(3) . . . . ?
O1 C12 C13 C14 177.5(2) . . . . ?
C11 C12 C13 C14 -5.5(4) . . . . ?
O1 C12 C13 Si1 -5.7(4) . . . . ?
C11 C12 C13 Si1 171.3(2) . . . . ?
C51 Si1 C13 C14 -123.9(2) . . . . ?
C31 Si1 C13 C14 110.9(2) . . . . ?
C41 Si1 C13 C14 -7.0(3) . . . . ?
C51 Si1 C13 C12 59.3(3) . . . . ?
C31 Si1 C13 C12 -65.9(3) . . . . ?
C41 Si1 C13 C12 176.3(2) . . . . ?
C12 C13 C14 C15 2.5(4) . . . . ?
Si1 C13 C14 C15 -174.3(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C11 -2.6(4) . . . . ?
C12 C11 C16 C15 -0.4(4) . . . . ?
C21 C11 C16 C15 175.7(3) . . . . ?
C16 C11 C21 C26 -48.9(4) . . . . ?
C12 C11 C21 C26 126.9(3) . . . . ?
C16 C11 C21 C22 124.9(3) . . . . ?
C12 C11 C21 C22 -59.2(4) . . . . ?
Fe1 O2 C22 C21 54.2(4) . . . . ?
Fe1 O2 C22 C23 -128.6(2) . . . . ?
C26 C21 C22 O2 -177.3(3) . . . . ?
C11 C21 C22 O2 9.0(5) . . . . ?
C26 C21 C22 C23 5.6(4) . . . . ?
C11 C21 C22 C23 -168.2(3) . . . . ?
O2 C22 C23 C24 178.4(3) . . . . ?
C21 C22 C23 C24 -4.3(4) . . . . ?
O2 C22 C23 Si2 -1.8(4) . . . . ?
C21 C22 C23 Si2 175.5(2) . . . . ?
C81 Si2 C23 C24 -111.5(3) . . . . ?
C71 Si2 C23 C24 120.2(2) . . . . ?
C61 Si2 C23 C24 6.2(3) . . . . ?
C81 Si2 C23 C22 68.6(3) . . . . ?
C71 Si2 C23 C22 -59.7(3) . . . . ?
C61 Si2 C23 C22 -173.6(2) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
Si2 C23 C24 C25 -179.4(2) . . . . ?
C23 C24 C25 C26 2.2(5) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
C22 C21 C26 C25 -3.0(5) . . . . ?
C11 C21 C26 C25 171.2(3) . . . . ?
C13 Si1 C31 C36 -122.0(3) . . . . ?
C51 Si1 C31 C36 111.5(3) . . . . ?
C41 Si1 C31 C36 -3.3(3) . . . . ?
C13 Si1 C31 C32 57.8(3) . . . . ?
C51 Si1 C31 C32 -68.7(3) . . . . ?
C41 Si1 C31 C32 176.5(3) . . . . ?
C36 C31 C32 C33 -0.9(5) . . . . ?
Si1 C31 C32 C33 179.2(3) . . . . ?
C31 C32 C33 C34 1.7(6) . . . . ?
C32 C33 C34 C35 -1.4(6) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
Si1 C31 C36 C35 179.8(3) . . . . ?
C13 Si1 C41 C46 66.8(3) . . . . ?
C51 Si1 C41 C46 -171.9(2) . . . . ?
C31 Si1 C41 C46 -53.9(3) . . . . ?
C13 Si1 C41 C42 -114.7(2) . . . . ?
C51 Si1 C41 C42 6.6(3) . . . . ?
C31 Si1 C41 C42 124.6(2) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
Si1 C41 C42 C43 -177.9(2) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C42 C43 C44 C45 -2.3(5) . . . . ?
C43 C44 C45 C46 1.3(5) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C42 C41 C46 C45 -1.7(4) . . . . ?
Si1 C41 C46 C45 176.9(2) . . . . ?
C13 Si1 C51 C56 -145.2(2) . . . . ?
C31 Si1 C51 C56 -19.4(3) . . . . ?
C41 Si1 C51 C56 96.3(2) . . . . ?
C13 Si1 C51 C52 42.7(3) . . . . ?
C31 Si1 C51 C52 168.5(2) . . . . ?
C41 Si1 C51 C52 -75.9(2) . . . . ?
C56 C51 C52 C53 -0.7(4) . . . . ?
Si1 C51 C52 C53 171.8(2) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C53 C54 C55 C56 -1.5(4) . . . . ?
C52 C51 C56 C55 -0.5(4) . . . . ?
Si1 C51 C56 C55 -172.7(2) . . . . ?
C54 C55 C56 C51 1.6(4) . . . . ?
C81 Si2 C61 C62 -171.3(3) . . . . ?
C23 Si2 C61 C62 68.4(3) . . . . ?
C71 Si2 C61 C62 -52.7(3) . . . . ?
C81 Si2 C61 C66 5.8(3) . . . . ?
C23 Si2 C61 C66 -114.5(3) . . . . ?
C71 Si2 C61 C66 124.4(3) . . . . ?
C66 C61 C62 C63 -2.4(5) . . . . ?
Si2 C61 C62 C63 174.9(3) . . . . ?
C61 C62 C63 C64 0.6(5) . . . . ?
C62 C63 C64 C65 1.4(5) . . . . ?
C63 C64 C65 C66 -1.5(5) . . . . ?
C64 C65 C66 C61 -0.3(5) . . . . ?
C62 C61 C66 C65 2.2(5) . . . . ?
Si2 C61 C66 C65 -175.0(2) . . . . ?
C81 Si2 C71 C76 -104.7(3) . . . . ?
C23 Si2 C71 C76 23.1(3) . . . . ?
C61 Si2 C71 C76 140.2(3) . . . . ?
C81 Si2 C71 C72 80.8(3) . . . . ?
C23 Si2 C71 C72 -151.4(3) . . . . ?
C61 Si2 C71 C72 -34.3(3) . . . . ?
C76 C71 C72 C73 -0.2(5) . . . . ?
Si2 C71 C72 C73 174.7(3) . . . . ?
C71 C72 C73 C74 -0.6(6) . . . . ?
C72 C73 C74 C75 0.7(5) . . . . ?
C73 C74 C75 C76 -0.1(6) . . . . ?
C74 C75 C76 C71 -0.7(6) . . . . ?
C72 C71 C76 C75 0.8(5) . . . . ?
Si2 C71 C76 C75 -173.8(3) . . . . ?
C23 Si2 C81 C82 -161.6(2) . . . . ?
C71 Si2 C81 C82 -32.3(3) . . . . ?
C61 Si2 C81 C82 80.1(3) . . . . ?
C23 Si2 C81 C86 22.0(3) . . . . ?
C71 Si2 C81 C86 151.3(2) . . . . ?
C61 Si2 C81 C86 -96.3(2) . . . . ?
C86 C81 C82 C83 -0.2(5) . . . . ?
Si2 C81 C82 C83 -176.7(3) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C82 C83 C84 C85 0.1(5) . . . . ?
C83 C84 C85 C86 -0.3(5) . . . . ?
C84 C85 C86 C81 0.2(5) . . . . ?
C82 C81 C86 C85 0.1(4) . . . . ?
Si2 C81 C86 C85 176.6(2) . . . . ?
C304 O3 C301 C302 -0.1(4) . . . . ?
Fe1 O3 C301 C302 168.5(2) . . . . ?
O3 C301 C302 C303 -23.4(4) . . . . ?
C301 C302 C303 C304 37.4(4) . . . . ?
C301 O3 C304 C303 24.1(4) . . . . ?
Fe1 O3 C304 C303 -140.9(3) . . . . ?
C302 C303 C304 O3 -38.0(4) . . . . ?
C404 O4 C401 C402 -13.2(3) . . . . ?
Fe1 O4 C401 C402 153.3(2) . . . . ?
O4 C401 C402 C403 33.5(3) . . . . ?
C401 C402 C403 C404 -40.7(4) . . . . ?
C401 O4 C404 C403 -12.7(3) . . . . ?
Fe1 O4 C404 C403 179.9(2) . . . . ?
C402 C403 C404 O4 33.1(3) . . . . ?
