#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317449.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_4317449
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_moiety         'C96 H72 Fe2 O4 Si4. 3 C6 H6'
_chemical_formula_sum            'C114 H90 Fe2 O4 Si4'
_chemical_formula_weight         1747.92
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.6700(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3710(5)
_cell_length_b                   14.6800(4)
_cell_length_c                   44.681(2)
_cell_measurement_reflns_used    40195
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      1.46
_cell_volume                     9416.0(6)
_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      200(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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            40195
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         13375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_obs          0.0553
_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)+(0.0884P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1538
_refine_ls_wR_factor_obs         0.1393
_reflns_number_observed          9192
_reflns_number_total             13375
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic010909y_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
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^)+(0.0884P)^2^+0.0000P] 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^)+(0.0884P)^2^+0.0000P] 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               4317449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.08261(4) 0.47046(3) 0.130532(12) 0.0416(2) Uani 1 d . .
Fe2 Fe -0.00280(4) 0.27497(3) 0.131853(12) 0.0405(2) Uani 1 d . .
Si1 Si -0.09038(7) 0.70025(6) 0.08795(2) 0.0417(3) Uani 1 d . .
Si2 Si 0.24030(7) 0.20056(6) 0.10315(2) 0.0431(3) Uani 1 d . .
Si3 Si -0.25879(7) 0.18346(7) 0.08696(2) 0.0468(3) Uani 1 d . .
Si4 Si 0.12297(8) 0.46235(6) 0.21400(2) 0.0436(3) Uani 1 d . .
O1 O 0.0425(2) 0.54597(14) 0.09880(6) 0.0455(6) Uani 1 d . .
O2 O 0.0836(2) 0.34523(14) 0.10852(5) 0.0396(6) Uani 1 d . .
O10 O -0.1279(2) 0.24706(14) 0.13741(5) 0.0405(6) Uani 1 d . .
O20 O 0.0086(2) 0.39339(14) 0.15752(5) 0.0392(6) Uani 1 d . .
C11 C -0.0161(3) 0.4462(2) 0.05964(8) 0.0403(9) Uani 1 d . .
C12 C -0.0245(3) 0.5224(2) 0.07851(8) 0.0396(9) Uani 1 d . .
C13 C -0.1026(3) 0.5809(2) 0.07421(8) 0.0408(9) Uani 1 d . .
C14 C -0.1746(3) 0.5552(2) 0.05401(8) 0.0439(9) Uani 1 d . .
H14 H -0.2284(3) 0.5925(2) 0.05177(8) 0.053 Uiso 1 calc R .
C15 C -0.1694(3) 0.4766(2) 0.03715(9) 0.0492(10) Uani 1 d . .
H15 H -0.2203(3) 0.4584(2) 0.02417(9) 0.059 Uiso 1 calc R .
C16 C -0.0891(3) 0.4249(2) 0.03948(8) 0.0480(10) Uani 1 d . .
H16 H -0.0837(3) 0.3732(2) 0.02688(8) 0.058 Uiso 1 calc R .
C21 C 0.0735(3) 0.3943(2) 0.05732(8) 0.0414(9) Uani 1 d . .
C22 C 0.1170(2) 0.3416(2) 0.08050(8) 0.0393(9) Uani 1 d . .
C23 C 0.1919(2) 0.2841(2) 0.07489(8) 0.0410(9) Uani 1 d . .
C24 C 0.2296(3) 0.2882(2) 0.04643(9) 0.0530(11) Uani 1 d . .
H24 H 0.2827(3) 0.2523(2) 0.04253(9) 0.064 Uiso 1 calc R .
C25 C 0.1911(3) 0.3433(2) 0.02399(9) 0.0574(11) Uani 1 d . .
H25 H 0.2180(3) 0.3457(2) 0.00498(9) 0.069 Uiso 1 calc R .
C26 C 0.1129(3) 0.3949(2) 0.02951(9) 0.0504(10) Uani 1 d . .
H26 H 0.0856(3) 0.4316(2) 0.01391(9) 0.061 Uiso 1 calc R .
C31 C 0.0207(3) 0.7439(2) 0.07282(8) 0.0422(9) Uani 1 d . .
C32 C 0.0791(3) 0.8063(2) 0.08739(9) 0.0543(11) Uani 1 d . .
H32 H 0.0613(3) 0.8311(2) 0.10591(9) 0.065 Uiso 1 calc R .
C33 C 0.1629(3) 0.8341(3) 0.07601(11) 0.0697(13) Uani 1 d . .
H33 H 0.2014(3) 0.8769(3) 0.08665(11) 0.084 Uiso 1 calc R .
C34 C 0.1894(3) 0.7991(3) 0.04920(12) 0.081(2) Uani 1 d . .
H34 H 0.2465(3) 0.8177(3) 0.04119(12) 0.097 Uiso 1 calc R .
C35 C 0.1336(4) 0.7375(3) 0.03406(12) 0.093(2) Uani 1 d . .
H35 H 0.1524(4) 0.7124(3) 0.01569(12) 0.112 Uiso 1 calc R .
C36 C 0.0495(3) 0.7116(3) 0.04558(10) 0.0687(13) Uani 1 d . .
H36 H 0.0104(3) 0.6705(3) 0.03444(10) 0.082 Uiso 1 calc R .
C41 C -0.1904(3) 0.7673(2) 0.07028(9) 0.0471(10) Uani 1 d . .
C42 C -0.2709(3) 0.7829(3) 0.08579(11) 0.0661(12) Uani 1 d . .
H42 H -0.2748(3) 0.7602(3) 0.10561(11) 0.079 Uiso 1 calc R .
C43 C -0.3458(3) 0.8315(3) 0.07262(14) 0.0797(15) Uani 1 d . .
H43 H -0.4000(3) 0.8417(3) 0.08353(14) 0.096 Uiso 1 calc R .
C44 C -0.3412(4) 0.8641(3) 0.04417(14) 0.077(2) Uani 1 d . .
H44 H -0.3917(4) 0.8982(3) 0.03542(14) 0.092 Uiso 1 calc R .
C45 C -0.2638(4) 0.8479(3) 0.02818(11) 0.0712(14) Uani 1 d . .
H45 H -0.2612(4) 0.8693(3) 0.00817(11) 0.085 Uiso 1 calc R .
C46 C -0.1890(3) 0.8001(2) 0.04128(10) 0.0590(11) Uani 1 d . .
H46 H -0.1355(3) 0.7897(2) 0.03003(10) 0.071 Uiso 1 calc R .
C51 C -0.0937(2) 0.7179(2) 0.12928(8) 0.0420(9) Uani 1 d . .
C52 C -0.1009(3) 0.6467(2) 0.14972(9) 0.0476(10) Uani 1 d . .
H52 H -0.1005(3) 0.5857(2) 0.14263(9) 0.057 Uiso 1 calc R .
C53 C -0.1085(3) 0.6623(3) 0.17974(9) 0.0567(11) Uani 1 d . .
H53 H -0.1139(3) 0.6125(3) 0.19311(9) 0.068 Uiso 1 calc R .
C54 C -0.1082(3) 0.7502(3) 0.19055(10) 0.0634(12) Uani 1 d . .
H54 H -0.1137(3) 0.7609(3) 0.21136(10) 0.076 Uiso 1 calc R .
C55 C -0.0999(3) 0.8219(3) 0.17140(10) 0.0645(12) Uani 1 d . .
H55 H -0.0977(3) 0.8825(3) 0.17893(10) 0.077 Uiso 1 calc R .
C56 C -0.0949(3) 0.8063(2) 0.14125(9) 0.0573(11) Uani 1 d . .
H56 H -0.0921(3) 0.8569(2) 0.12806(9) 0.069 Uiso 1 calc R .
C61 C 0.2979(2) 0.1041(2) 0.08321(9) 0.0458(10) Uani 1 d . .
C62 C 0.3747(3) 0.0616(2) 0.09649(10) 0.0582(11) Uani 1 d . .
H62 H 0.3985(3) 0.0833(2) 0.11535(10) 0.070 Uiso 1 calc R .
C63 C 0.4187(3) -0.0116(3) 0.08353(12) 0.0695(13) Uani 1 d . .
H63 H 0.4704(3) -0.0406(3) 0.09354(12) 0.083 Uiso 1 calc R .
C64 C 0.3856(3) -0.0412(3) 0.05570(13) 0.0748(15) Uani 1 d . .
H64 H 0.4161(3) -0.0898(3) 0.04612(13) 0.090 Uiso 1 calc R .
C65 C 0.3085(3) -0.0010(3) 0.04166(10) 0.0618(12) Uani 1 d . .
H65 H 0.2858(3) -0.0224(3) 0.02263(10) 0.074 Uiso 1 calc R .
C66 C 0.2643(3) 0.0708(2) 0.05536(9) 0.0517(10) Uani 1 d . .
H66 H 0.2107(3) 0.0976(2) 0.04576(9) 0.062 Uiso 1 calc R .
C71 C 0.3319(3) 0.2543(3) 0.12817(11) 0.0587(11) Uani 1 d . .
C72 C 0.3558(3) 0.2297(4) 0.15728(13) 0.086(2) Uani 1 d . .
H72 H 0.3194(3) 0.1861(4) 0.16721(13) 0.103 Uiso 1 calc R .
C73 C 0.4340(5) 0.2690(6) 0.1723(2) 0.131(3) Uani 1 d . .
H73 H 0.4500(5) 0.2518(6) 0.1924(2) 0.157 Uiso 1 calc R .
C74 C 0.4872(5) 0.3320(6) 0.1583(2) 0.141(4) Uani 1 d . .
H74 H 0.5412(5) 0.3564(6) 0.1685(2) 0.169 Uiso 1 calc R .
C75 C 0.4638(4) 0.3589(5) 0.1307(2) 0.123(3) Uani 1 d . .
H75 H 0.4991(4) 0.4047(5) 0.1214(2) 0.148 Uiso 1 calc R .
C76 C 0.3881(3) 0.3204(3) 0.11551(13) 0.085(2) Uani 1 d . .
H76 H 0.3734(3) 0.3395(3) 0.09554(13) 0.102 Uiso 1 calc R .
C81 C 0.1435(2) 0.1478(2) 0.12393(8) 0.0400(9) Uani 1 d . .
C82 C 0.0905(3) 0.0786(2) 0.10974(9) 0.0525(10) Uani 1 d . .
H82 H 0.1078(3) 0.0570(2) 0.09075(9) 0.063 Uiso 1 calc R .
C83 C 0.0135(3) 0.0409(2) 0.12270(10) 0.0578(11) Uani 1 d . .
H83 H -0.0214(3) -0.0054(2) 0.11240(10) 0.069 Uiso 1 calc R .
C84 C -0.0124(3) 0.0696(3) 0.15007(11) 0.0626(12) Uani 1 d . .
H84 H -0.0664(3) 0.0449(3) 0.15852(11) 0.075 Uiso 1 calc R .
C85 C 0.0402(3) 0.1351(2) 0.16563(9) 0.0548(11) Uani 1 d . .
H85 H 0.0240(3) 0.1533(2) 0.18512(9) 0.066 Uiso 1 calc R .
C86 C 0.1167(3) 0.1740(2) 0.15254(8) 0.0447(9) Uani 1 d . .
H86 H 0.1518(3) 0.2194(2) 0.16320(8) 0.054 Uiso 1 calc R .
C101 C -0.1946(2) 0.3933(2) 0.14686(8) 0.0395(9) Uani 1 d . .
C102 C -0.1891(2) 0.3133(2) 0.12952(8) 0.0393(9) Uani 1 d . .
C103 C -0.2489(2) 0.2994(2) 0.10438(8) 0.0426(9) Uani 1 d . .
C104 C -0.3113(3) 0.3693(3) 0.09541(9) 0.0521(10) Uani 1 d . .
H104 H -0.3516(3) 0.3611(3) 0.07816(9) 0.063 Uiso 1 calc R .
C105 C -0.3143(3) 0.4497(2) 0.11152(10) 0.0545(11) Uani 1 d . .
H105 H -0.3550(3) 0.4974(2) 0.10493(10) 0.065 Uiso 1 calc R .
C106 C -0.2582(3) 0.4605(2) 0.13714(9) 0.0485(10) Uani 1 d . .
H106 H -0.2627(3) 0.5149(2) 0.14849(9) 0.058 Uiso 1 calc R .
C201 C -0.1442(2) 0.4086(2) 0.17615(8) 0.0394(9) Uani 1 d . .
C202 C -0.0462(2) 0.4137(2) 0.18048(8) 0.0375(9) Uani 1 d . .
C203 C -0.0045(3) 0.4421(2) 0.20819(8) 0.0394(9) Uani 1 d . .
C204 C -0.0623(3) 0.4591(2) 0.23217(8) 0.0459(9) Uani 1 d . .
H204 H -0.0350(3) 0.4773(2) 0.25101(8) 0.055 Uiso 1 calc R .
C205 C -0.1576(3) 0.4501(2) 0.22883(9) 0.0515(10) Uani 1 d . .
H205 H -0.1956(3) 0.4602(2) 0.24534(9) 0.062 Uiso 1 calc R .
C206 C -0.1975(3) 0.4259(2) 0.20097(9) 0.0489(10) Uani 1 d . .
H206 H -0.2633(3) 0.4210(2) 0.19872(9) 0.059 Uiso 1 calc R .
C301 C -0.3463(3) 0.1950(2) 0.05472(9) 0.0519(10) Uani 1 d . .
C302 C -0.4364(3) 0.1632(3) 0.05449(10) 0.0696(13) Uani 1 d . .
H302 H -0.4563(3) 0.1296(3) 0.07120(10) 0.084 Uiso 1 calc R .
C303 C -0.4995(3) 0.1791(3) 0.03016(12) 0.0821(15) Uani 1 d . .
H303 H -0.5608(3) 0.1549(3) 0.03038(12) 0.098 Uiso 1 calc R .
C304 C -0.4738(3) 0.2287(3) 0.00635(11) 0.0699(13) Uani 1 d . .
H304 H -0.5170(3) 0.2412(3) -0.00985(11) 0.084 Uiso 1 calc R .
C305 C -0.3842(3) 0.2603(3) 0.00610(11) 0.0774(14) Uani 1 d . .
H305 H -0.3651(3) 0.2943(3) -0.01062(11) 0.093 Uiso 1 calc R .
C306 C -0.3220(3) 0.2438(3) 0.02933(10) 0.0744(14) Uani 1 d . .
H306 H -0.2601(3) 0.2661(3) 0.02830(10) 0.089 Uiso 1 calc R .
C401 C -0.3052(3) 0.1032(2) 0.11533(9) 0.0472(10) Uani 1 d . .
C402 C -0.2738(3) 0.0147(3) 0.12065(10) 0.0651(12) Uani 1 d . .
H402 H -0.2222(3) -0.0070(3) 0.11017(10) 0.078 Uiso 1 calc R .
C403 C -0.3148(4) -0.0424(3) 0.14054(11) 0.0765(14) Uani 1 d . .
H403 H -0.2905(4) -0.1019(3) 0.14377(11) 0.092 Uiso 1 calc R .
C404 C -0.3898(3) -0.0148(3) 0.15565(10) 0.0671(12) Uani 1 d . .
H404 H -0.4192(3) -0.0553(3) 0.16887(10) 0.081 Uiso 1 calc R .
C405 C -0.4226(3) 0.0728(3) 0.15149(10) 0.0697(13) Uani 1 d . .
H405 H -0.4737(3) 0.0937(3) 0.16235(10) 0.084 Uiso 1 calc R .
C406 C -0.3810(3) 0.1304(3) 0.13150(10) 0.0629(11) Uani 1 d . .
H406 H -0.4050(3) 0.1902(3) 0.12872(10) 0.075 Uiso 1 calc R .
C501 C -0.1523(3) 0.1401(2) 0.06892(9) 0.0475(10) Uani 1 d . .
C502 C -0.1497(3) 0.0514(3) 0.05709(10) 0.0714(13) Uani 1 d . .
H502 H -0.1992(3) 0.0106(3) 0.06075(10) 0.086 Uiso 1 calc R .
C503 C -0.0777(3) 0.0224(3) 0.04043(11) 0.0795(15) Uani 1 d . .
H503 H -0.0765(3) -0.0387(3) 0.03349(11) 0.095 Uiso 1 calc R .
C504 C -0.0076(3) 0.0810(3) 0.03373(10) 0.0684(13) Uani 1 d . .
H504 H 0.0414(3) 0.0611(3) 0.02177(10) 0.082 Uiso 1 calc R .
C505 C -0.0083(3) 0.1694(3) 0.04443(9) 0.0537(10) Uani 1 d . .
H505 H 0.0396(3) 0.2106(3) 0.03958(9) 0.064 Uiso 1 calc R .
C506 C -0.0788(3) 0.1973(2) 0.06213(8) 0.0457(9) Uani 1 d . .
H506 H -0.0773(3) 0.2575(2) 0.06996(8) 0.055 Uiso 1 calc R .
C601 C 0.1415(3) 0.5434(2) 0.24622(8) 0.0439(9) Uani 1 d . .
C602 C 0.1037(3) 0.6312(3) 0.24534(9) 0.0632(12) Uani 1 d . .
H602 H 0.0651(3) 0.6485(3) 0.22846(9) 0.076 Uiso 1 calc R .
C603 C 0.1204(3) 0.6939(3) 0.26804(10) 0.0658(12) Uani 1 d . .
H603 H 0.0961(3) 0.7539(3) 0.26616(10) 0.079 Uiso 1 calc R .
C604 C 0.1721(3) 0.6690(3) 0.29332(10) 0.0632(12) Uani 1 d . .
H604 H 0.1841(3) 0.7116(3) 0.30903(10) 0.076 Uiso 1 calc R .
C605 C 0.2063(3) 0.5823(3) 0.29565(10) 0.0692(13) Uani 1 d . .
H605 H 0.2407(3) 0.5640(3) 0.31330(10) 0.083 Uiso 1 calc R .
C606 C 0.1908(3) 0.5207(3) 0.27234(9) 0.0572(11) Uani 1 d . .
H606 H 0.2152(3) 0.4608(3) 0.27448(9) 0.069 Uiso 1 calc R .
C701 C 0.1699(3) 0.5177(2) 0.17956(8) 0.0443(9) Uani 1 d . .
C702 C 0.1387(3) 0.6042(3) 0.17068(9) 0.0636(12) Uani 1 d . .
H702 H 0.0935(3) 0.6339(3) 0.18208(9) 0.076 Uiso 1 calc R .
C703 C 0.1713(4) 0.6476(3) 0.14599(10) 0.0716(13) Uani 1 d . .
H703 H 0.1504(4) 0.7075(3) 0.14120(10) 0.086 Uiso 1 calc R .
C704 C 0.2326(4) 0.6064(3) 0.12846(11) 0.0785(14) Uani 1 d . .
H704 H 0.2561(4) 0.6375(3) 0.11176(11) 0.094 Uiso 1 calc R .
C705 C 0.2610(3) 0.5182(4) 0.13508(11) 0.0817(15) Uani 1 d . .
H705 H 0.3008(3) 0.4867(4) 0.12219(11) 0.098 Uiso 1 calc R .
C706 C 0.2307(3) 0.4761(3) 0.16077(10) 0.0646(12) Uani 1 d . .
H706 H 0.2525(3) 0.4165(3) 0.16557(10) 0.077 Uiso 1 calc R .
C801 C 0.1847(3) 0.3530(3) 0.22308(9) 0.0529(10) Uani 1 d . .
C802 C 0.2805(4) 0.3503(3) 0.23086(11) 0.0809(15) Uani 1 d . .
H802 H 0.3167(4) 0.4042(3) 0.22966(11) 0.097 Uiso 1 calc R .
C803 C 0.3231(4) 0.2689(4) 0.24039(13) 0.101(2) Uani 1 d . .
H803 H 0.3878(4) 0.2678(4) 0.24584(13) 0.121 Uiso 1 calc R .
C804 C 0.2710(5) 0.1903(4) 0.24183(12) 0.098(2) Uani 1 d . .
H804 H 0.2994(5) 0.1353(4) 0.24873(12) 0.118 Uiso 1 calc R .
C805 C 0.1801(5) 0.1915(3) 0.23349(11) 0.084(2) Uani 1 d . .
H805 H 0.1451(5) 0.1366(3) 0.23363(11) 0.101 Uiso 1 calc R .
C806 C 0.1361(4) 0.2729(3) 0.22460(9) 0.0651(12) Uani 1 d . .
H806 H 0.0712(4) 0.2725(3) 0.21950(9) 0.078 Uiso 1 calc R .
C1S C 0.4699(13) 0.6327(8) 0.0641(2) 0.191(6) Uani 1 d . .
H1S H 0.4844(13) 0.6909(8) 0.0723(2) 0.229 Uiso 1 calc R .
C2S C 0.5370(8) 0.5788(14) 0.0529(4) 0.232(11) Uani 1 d . .
H2S H 0.5999(8) 0.5990(14) 0.0535(4) 0.278 Uiso 1 calc R .
C3S C 0.5151(13) 0.4981(10) 0.0412(3) 0.214(9) Uani 1 d . .
H3S H 0.5613(13) 0.4615(10) 0.0326(3) 0.257 Uiso 1 calc R .
C4S C 0.4317(13) 0.4704(7) 0.0418(2) 0.168(5) Uani 1 d . .
H4S H 0.4185(13) 0.4111(7) 0.0342(2) 0.201 Uiso 1 calc R .
C5S C 0.3645(7) 0.5156(8) 0.0516(2) 0.138(3) Uani 1 d . .
H5S H 0.3036(7) 0.4902(8) 0.0510(2) 0.165 Uiso 1 calc R .
C6S C 0.3795(9) 0.5994(8) 0.0629(2) 0.150(3) Uani 1 d . .
H6S H 0.3297(9) 0.6348(8) 0.0698(2) 0.180 Uiso 1 calc R .
C13S C 0.3605(5) 0.8479(8) 0.1939(3) 0.590(24) Uani 1 d G .
H13S H 0.4213(5) 0.8291(8) 0.2005(3) 0.708 Uiso 1 calc R .
C14S C 0.3484(7) 0.9065(8) 0.1696(3) 0.723(36) Uani 1 d G .
H14S H 0.4010(9) 0.9277(12) 0.1595(4) 0.868 Uiso 1 calc R .
C15S C 0.2594(9) 0.9340(5) 0.1600(2) 0.246(6) Uani 1 d G .
H15S H 0.2511(14) 0.9740(7) 0.1434(2) 0.295 Uiso 1 calc R .
C16S C 0.1824(6) 0.9029(5) 0.1748(2) 0.169(4) Uani 1 d G .
H16S H 0.1216(7) 0.9218(9) 0.1682(3) 0.203 Uiso 1 calc R .
C17S C 0.1945(6) 0.8444(5) 0.1991(2) 0.180(5) Uani 1 d G .
H17S H 0.1419(8) 0.8231(8) 0.2091(3) 0.216 Uiso 1 calc R .
C18S C 0.2835(8) 0.8168(5) 0.2087(2) 0.243(8) Uani 1 d G .
H18S H 0.2917(13) 0.7768(7) 0.2253(2) 0.292 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 O20 129.76(10) . . ?
O1 Fe1 O2 100.00(9) . . ?
O20 Fe1 O2 78.52(9) . . ?
O1 Fe1 C706 128.54(13) . . ?
O20 Fe1 C706 99.12(13) . . ?
O2 Fe1 C706 105.24(12) . . ?
O10 Fe2 O2 145.60(10) . . ?
O10 Fe2 O20 99.24(9) . . ?
O2 Fe2 O20 79.50(9) . . ?
O10 Fe2 C86 118.99(11) . . ?
O2 Fe2 C86 93.98(11) . . ?
O20 Fe2 C86 105.34(11) . . ?
C13 Si1 C51 116.8(2) . . ?
C13 Si1 C31 105.8(2) . . ?
C51 Si1 C31 111.7(2) . . ?
C13 Si1 C41 107.2(2) . . ?
C51 Si1 C41 106.7(2) . . ?
C31 Si1 C41 108.4(2) . . ?
C71 Si2 C23 110.9(2) . . ?
C71 Si2 C81 113.4(2) . . ?
C23 Si2 C81 110.1(2) . . ?
C71 Si2 C61 106.7(2) . . ?
C23 Si2 C61 109.3(2) . . ?
C81 Si2 C61 106.04(15) . . ?
C501 Si3 C103 116.0(2) . . ?
C501 Si3 C301 103.4(2) . . ?
C103 Si3 C301 105.8(2) . . ?
C501 Si3 C401 113.6(2) . . ?
C103 Si3 C401 108.2(2) . . ?
C301 Si3 C401 109.2(2) . . ?
C203 Si4 C801 110.3(2) . . ?
C203 Si4 C601 108.2(2) . . ?
C801 Si4 C601 109.2(2) . . ?
C203 Si4 C701 110.0(2) . . ?
C801 Si4 C701 111.2(2) . . ?
C601 Si4 C701 107.9(2) . . ?
C12 O1 Fe1 123.3(2) . . ?
C22 O2 Fe2 136.8(2) . . ?
C22 O2 Fe1 118.6(2) . . ?
Fe2 O2 Fe1 101.25(10) . . ?
C102 O10 Fe2 115.3(2) . . ?
C202 O20 Fe1 132.6(2) . . ?
C202 O20 Fe2 124.5(2) . . ?
Fe1 O20 Fe2 99.82(10) . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 C21 117.7(3) . . ?
C12 C11 C21 122.7(3) . . ?
O1 C12 C11 122.1(3) . . ?
O1 C12 C13 118.4(3) . . ?
C11 C12 C13 119.2(3) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 Si1 121.6(3) . . ?
C12 C13 Si1 117.6(3) . . ?
C15 C14 C13 121.5(3) . . ?
C16 C15 C14 118.9(4) . . ?
C15 C16 C11 122.0(3) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C11 116.4(3) . . ?
C22 C21 C11 125.3(3) . . ?
O2 C22 C23 119.6(3) . . ?
O2 C22 C21 119.3(3) . . ?
C23 C22 C21 121.1(3) . . ?
C22 C23 C24 117.9(3) . . ?
C22 C23 Si2 122.6(3) . . ?
C24 C23 Si2 119.4(3) . . ?
C25 C24 C23 121.5(4) . . ?
C24 C25 C26 119.4(4) . . ?
C25 C26 C21 121.5(4) . . ?
C32 C31 C36 116.0(4) . . ?
C32 C31 Si1 124.4(3) . . ?
C36 C31 Si1 119.6(3) . . ?
C31 C32 C33 122.6(4) . . ?
C34 C33 C32 119.3(4) . . ?
C35 C34 C33 119.9(4) . . ?
C34 C35 C36 119.9(4) . . ?
C31 C36 C35 122.2(4) . . ?
C46 C41 C42 117.2(4) . . ?
C46 C41 Si1 122.0(3) . . ?
C42 C41 Si1 120.7(3) . . ?
C41 C42 C43 121.0(5) . . ?
C44 C43 C42 120.1(5) . . ?
C43 C44 C45 120.0(4) . . ?
C44 C45 C46 119.9(5) . . ?
C41 C46 C45 121.7(4) . . ?
C52 C51 C56 116.1(3) . . ?
C52 C51 Si1 123.3(3) . . ?
C56 C51 Si1 120.4(3) . . ?
C53 C52 C51 121.8(3) . . ?
C52 C53 C54 120.1(4) . . ?
C55 C54 C53 120.1(4) . . ?
C54 C55 C56 119.8(4) . . ?
C55 C56 C51 122.1(4) . . ?
C62 C61 C66 117.4(3) . . ?
C62 C61 Si2 119.9(3) . . ?
C66 C61 Si2 122.8(3) . . ?
C61 C62 C63 122.9(4) . . ?
C64 C63 C62 118.3(4) . . ?
C65 C64 C63 120.7(4) . . ?
C64 C65 C66 119.9(4) . . ?
C65 C66 C61 120.7(4) . . ?
C72 C71 C76 116.1(4) . . ?
C72 C71 Si2 126.5(4) . . ?
C76 C71 Si2 117.2(4) . . ?
C71 C72 C73 120.1(6) . . ?
C74 C73 C72 120.7(8) . . ?
C75 C74 C73 120.2(7) . . ?
C74 C75 C76 119.9(8) . . ?
C75 C76 C71 122.9(6) . . ?
C82 C81 C86 116.3(3) . . ?
C82 C81 Si2 118.3(3) . . ?
C86 C81 Si2 125.3(3) . . ?
C83 C82 C81 121.8(4) . . ?
C84 C83 C82 120.5(4) . . ?
C83 C84 C85 119.9(4) . . ?
C84 C85 C86 119.7(4) . . ?
C85 C86 C81 121.6(4) . . ?
C85 C86 Fe2 81.4(2) . . ?
C81 C86 Fe2 92.3(2) . . ?
C106 C101 C102 117.9(3) . . ?
C106 C101 C201 116.9(3) . . ?
C102 C101 C201 125.0(3) . . ?
O10 C102 C103 118.4(3) . . ?
O10 C102 C101 120.6(3) . . ?
C103 C102 C101 121.0(3) . . ?
C102 C103 C104 118.9(3) . . ?
C102 C103 Si3 119.9(3) . . ?
C104 C103 Si3 120.5(3) . . ?
C105 C104 C103 120.5(4) . . ?
C106 C105 C104 119.9(3) . . ?
C105 C106 C101 121.7(3) . . ?
C206 C201 C202 117.3(3) . . ?
C206 C201 C101 117.6(3) . . ?
C202 C201 C101 124.8(3) . . ?
O20 C202 C203 119.4(3) . . ?
O20 C202 C201 119.6(3) . . ?
C203 C202 C201 121.0(3) . . ?
C204 C203 C202 118.5(3) . . ?
C204 C203 Si4 118.5(3) . . ?
C202 C203 Si4 123.0(3) . . ?
C205 C204 C203 121.3(4) . . ?
C204 C205 C206 119.2(4) . . ?
C205 C206 C201 122.5(4) . . ?
C302 C301 C306 116.0(4) . . ?
C302 C301 Si3 124.9(3) . . ?
C306 C301 Si3 119.0(3) . . ?
C301 C302 C303 121.6(4) . . ?
C304 C303 C302 120.5(4) . . ?
C303 C304 C305 118.7(4) . . ?
C306 C305 C304 121.3(4) . . ?
C305 C306 C301 121.9(4) . . ?
C402 C401 C406 115.7(4) . . ?
C402 C401 Si3 125.4(3) . . ?
C406 C401 Si3 118.8(3) . . ?
C403 C402 C401 122.3(4) . . ?
C404 C403 C402 120.9(4) . . ?
C403 C404 C405 118.9(4) . . ?
C404 C405 C406 120.1(4) . . ?
C405 C406 C401 122.1(4) . . ?
C506 C501 C502 116.3(4) . . ?
C506 C501 Si3 122.1(3) . . ?
C502 C501 Si3 120.8(3) . . ?
C503 C502 C501 121.7(4) . . ?
C504 C503 C502 120.4(4) . . ?
C503 C504 C505 119.8(4) . . ?
C506 C505 C504 119.7(4) . . ?
C505 C506 C501 122.0(3) . . ?
C606 C601 C602 115.5(3) . . ?
C606 C601 Si4 123.1(3) . . ?
C602 C601 Si4 121.4(3) . . ?
C603 C602 C601 122.6(4) . . ?
C604 C603 C602 119.7(4) . . ?
C605 C604 C603 119.3(4) . . ?
C604 C605 C606 120.3(4) . . ?
C601 C606 C605 122.4(4) . . ?
C706 C701 C702 115.7(4) . . ?
C706 C701 Si4 124.3(3) . . ?
C702 C701 Si4 119.9(3) . . ?
C703 C702 C701 122.1(4) . . ?
C704 C703 C702 120.9(4) . . ?
C703 C704 C705 119.3(4) . . ?
C704 C705 C706 119.4(4) . . ?
C701 C706 C705 122.4(4) . . ?
C701 C706 Fe1 78.1(2) . . ?
C705 C706 Fe1 81.8(3) . . ?
C806 C801 C802 117.3(4) . . ?
C806 C801 Si4 120.6(3) . . ?
C802 C801 Si4 121.9(3) . . ?
C803 C802 C801 120.7(5) . . ?
C804 C803 C802 119.8(6) . . ?
C805 C804 C803 120.0(5) . . ?
C804 C805 C806 120.7(5) . . ?
C801 C806 C805 121.4(5) . . ?
C2S C1S C6S 117.3(12) . . ?
C3S C2S C1S 120.3(14) . . ?
C4S C3S C2S 119.1(16) . . ?
C3S C4S C5S 125.1(13) . . ?
C4S C5S C6S 119.8(10) . . ?
C5S C6S C1S 118.2(9) . . ?
C14S C13S C18S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C17S 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C17S C18S C13S 120.0 . . ?
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 1.870(2) . ?
Fe1 O20 1.996(2) . ?
Fe1 O2 2.085(2) . ?
Fe1 C706 2.468(4) . ?
Fe2 O10 1.872(2) . ?
Fe2 O2 1.953(2) . ?
Fe2 O20 2.085(2) . ?
Fe2 C86 2.419(3) . ?
Si1 C13 1.862(3) . ?
Si1 C51 1.867(4) . ?
Si1 C31 1.875(4) . ?
Si1 C41 1.885(4) . ?
Si2 C71 1.862(4) . ?
Si2 C23 1.871(4) . ?
Si2 C81 1.876(4) . ?
Si2 C61 1.885(4) . ?
Si3 C501 1.875(4) . ?
Si3 C103 1.875(4) . ?
Si3 C301 1.876(4) . ?
Si3 C401 1.876(4) . ?
Si4 C203 1.861(4) . ?
Si4 C801 1.869(4) . ?
Si4 C601 1.877(4) . ?
Si4 C701 1.892(4) . ?
O1 C12 1.337(4) . ?
O2 C22 1.362(4) . ?
O10 C102 1.347(4) . ?
O20 C202 1.355(4) . ?
C11 C16 1.385(5) . ?
C11 C12 1.410(5) . ?
C11 C21 1.504(5) . ?
C12 C13 1.418(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.381(5) . ?
C21 C26 1.389(5) . ?
C21 C22 1.415(5) . ?
C22 C23 1.400(5) . ?
C23 C24 1.407(5) . ?
C24 C25 1.384(5) . ?
C25 C26 1.388(5) . ?
C31 C32 1.384(5) . ?
C31 C36 1.387(5) . ?
C32 C33 1.390(5) . ?
C33 C34 1.374(6) . ?
C34 C35 1.367(6) . ?
C35 C36 1.388(6) . ?
C41 C46 1.383(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.398(6) . ?
C43 C44 1.363(7) . ?
C44 C45 1.371(7) . ?
C45 C46 1.390(6) . ?
C51 C52 1.395(5) . ?
C51 C56 1.404(5) . ?
C52 C53 1.370(5) . ?
C53 C54 1.378(5) . ?
C54 C55 1.365(5) . ?
C55 C56 1.372(5) . ?
C61 C62 1.377(5) . ?
C61 C66 1.402(5) . ?
C62 C63 1.387(5) . ?
C63 C64 1.381(6) . ?
C64 C65 1.379(6) . ?
C65 C66 1.387(5) . ?
C71 C72 1.378(6) . ?
C71 C76 1.399(6) . ?
C72 C73 1.406(8) . ?
C73 C74 1.368(11) . ?
C74 C75 1.324(11) . ?
C75 C76 1.377(8) . ?
C81 C82 1.403(5) . ?
C81 C86 1.405(5) . ?
C82 C83 1.387(5) . ?
C83 C84 1.362(6) . ?
C84 C85 1.390(6) . ?
C85 C86 1.392(5) . ?
C101 C106 1.399(5) . ?
C101 C102 1.411(5) . ?
C101 C201 1.483(5) . ?
C102 C103 1.396(5) . ?
C103 C104 1.408(5) . ?
C104 C105 1.385(5) . ?
C105 C106 1.379(5) . ?
C201 C206 1.400(5) . ?
C201 C202 1.415(5) . ?
C202 C203 1.413(5) . ?
C203 C204 1.409(5) . ?
C204 C205 1.377(5) . ?
C205 C206 1.392(5) . ?
C301 C302 1.376(5) . ?
C301 C306 1.400(6) . ?
C302 C303 1.403(6) . ?
C303 C304 1.354(6) . ?
C304 C305 1.369(6) . ?
C305 C306 1.359(6) . ?
C401 C402 1.391(5) . ?
C401 C406 1.394(5) . ?
C402 C403 1.374(6) . ?
C403 C404 1.360(6) . ?
C404 C405 1.380(6) . ?
C405 C406 1.385(6) . ?
C501 C506 1.394(5) . ?
C501 C502 1.406(5) . ?
C502 C503 1.370(6) . ?
C503 C504 1.369(6) . ?
C504 C505 1.383(5) . ?
C505 C506 1.376(5) . ?
C601 C606 1.377(5) . ?
C601 C602 1.399(5) . ?
C602 C603 1.382(5) . ?
C603 C604 1.372(6) . ?
C604 C605 1.366(6) . ?
C605 C606 1.389(5) . ?
C701 C706 1.381(5) . ?
C701 C702 1.398(5) . ?
C702 C703 1.375(6) . ?
C703 C704 1.350(6) . ?
C704 C705 1.385(6) . ?
C705 C706 1.392(6) . ?
C801 C806 1.372(5) . ?
C801 C802 1.404(6) . ?
C802 C803 1.400(6) . ?
C803 C804 1.379(8) . ?
C804 C805 1.342(8) . ?
C805 C806 1.400(6) . ?
C1S C2S 1.36(2) . ?
C1S C6S 1.387(13) . ?
C2S C3S 1.33(2) . ?
C3S C4S 1.266(15) . ?
C4S C5S 1.268(12) . ?
C5S C6S 1.343(11) . ?
C13S C14S 1.39 . ?
C13S C18S 1.39 . ?
C14S C15S 1.39 . ?
C15S C16S 1.39 . ?
C16S C17S 1.39 . ?
C17S C18S 1.39 . ?
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
O20 Fe1 O1 C12 -42.4(3) . . . . ?
O2 Fe1 O1 C12 40.9(3) . . . . ?
C706 Fe1 O1 C12 159.7(2) . . . . ?
O10 Fe2 O2 C22 -73.8(4) . . . . ?
O20 Fe2 O2 C22 -164.9(3) . . . . ?
C86 Fe2 O2 C22 90.2(3) . . . . ?
O10 Fe2 O2 Fe1 83.9(2) . . . . ?
O20 Fe2 O2 Fe1 -7.13(9) . . . . ?
C86 Fe2 O2 Fe1 -112.01(12) . . . . ?
O1 Fe1 O2 C22 41.5(3) . . . . ?
O20 Fe1 O2 C22 170.3(3) . . . . ?
C706 Fe1 O2 C22 -93.2(3) . . . . ?
O1 Fe1 O2 Fe2 -121.35(11) . . . . ?
O20 Fe1 O2 Fe2 7.47(9) . . . . ?
C706 Fe1 O2 Fe2 103.92(14) . . . . ?
O2 Fe2 O10 C102 -28.4(3) . . . . ?
O20 Fe2 O10 C102 56.5(2) . . . . ?
C86 Fe2 O10 C102 169.8(2) . . . . ?
O1 Fe1 O20 C202 -73.6(3) . . . . ?
O2 Fe1 O20 C202 -167.2(3) . . . . ?
C706 Fe1 O20 C202 89.0(3) . . . . ?
O1 Fe1 O20 Fe2 86.57(13) . . . . ?
O2 Fe1 O20 Fe2 -6.97(9) . . . . ?
C706 Fe1 O20 Fe2 -110.80(12) . . . . ?
O10 Fe2 O20 C202 24.7(3) . . . . ?
O2 Fe2 O20 C202 169.8(3) . . . . ?
C86 Fe2 O20 C202 -98.9(3) . . . . ?
O10 Fe2 O20 Fe1 -137.67(10) . . . . ?
O2 Fe2 O20 Fe1 7.42(9) . . . . ?
C86 Fe2 O20 Fe1 98.70(12) . . . . ?
Fe1 O1 C12 C11 -61.2(4) . . . . ?
Fe1 O1 C12 C13 124.3(3) . . . . ?
C16 C11 C12 O1 178.9(3) . . . . ?
C21 C11 C12 O1 -9.9(5) . . . . ?
C16 C11 C12 C13 -6.8(5) . . . . ?
C21 C11 C12 C13 164.5(3) . . . . ?
O1 C12 C13 C14 -177.4(3) . . . . ?
C11 C12 C13 C14 8.0(5) . . . . ?
O1 C12 C13 Si1 18.2(4) . . . . ?
C11 C12 C13 Si1 -156.4(3) . . . . ?
C51 Si1 C13 C14 120.9(3) . . . . ?
C31 Si1 C13 C14 -114.2(3) . . . . ?
C41 Si1 C13 C14 1.3(3) . . . . ?
C51 Si1 C13 C12 -75.2(3) . . . . ?
C31 Si1 C13 C12 49.8(3) . . . . ?
C41 Si1 C13 C12 165.2(3) . . . . ?
C12 C13 C14 C15 -3.1(5) . . . . ?
Si1 C13 C14 C15 160.6(3) . . . . ?
C13 C14 C15 C16 -3.0(5) . . . . ?
C14 C15 C16 C11 4.4(6) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
C21 C11 C16 C15 -171.2(3) . . . . ?
C16 C11 C21 C26 54.6(4) . . . . ?
C12 C11 C21 C26 -116.7(4) . . . . ?
C16 C11 C21 C22 -121.6(4) . . . . ?
C12 C11 C21 C22 67.0(5) . . . . ?
Fe2 O2 C22 C23 -83.3(4) . . . . ?
Fe1 O2 C22 C23 121.7(3) . . . . ?
Fe2 O2 C22 C21 95.1(3) . . . . ?
Fe1 O2 C22 C21 -59.9(4) . . . . ?
C26 C21 C22 O2 175.2(3) . . . . ?
C11 C21 C22 O2 -8.6(5) . . . . ?
C26 C21 C22 C23 -6.5(5) . . . . ?
C11 C21 C22 C23 169.7(3) . . . . ?
O2 C22 C23 C24 -174.5(3) . . . . ?
C21 C22 C23 C24 7.2(5) . . . . ?
O2 C22 C23 Si2 7.6(4) . . . . ?
C21 C22 C23 Si2 -170.7(3) . . . . ?
C71 Si2 C23 C22 -88.0(3) . . . . ?
C81 Si2 C23 C22 38.4(3) . . . . ?
C61 Si2 C23 C22 154.5(3) . . . . ?
C71 Si2 C23 C24 94.1(3) . . . . ?
C81 Si2 C23 C24 -139.5(3) . . . . ?
C61 Si2 C23 C24 -23.4(3) . . . . ?
C22 C23 C24 C25 -3.5(6) . . . . ?
Si2 C23 C24 C25 174.5(3) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C25 C26 C21 1.5(6) . . . . ?
C22 C21 C26 C25 2.0(5) . . . . ?
C11 C21 C26 C25 -174.5(3) . . . . ?
C13 Si1 C31 C32 -147.5(3) . . . . ?
C51 Si1 C31 C32 -19.4(4) . . . . ?
C41 Si1 C31 C32 97.9(3) . . . . ?
C13 Si1 C31 C36 31.0(4) . . . . ?
C51 Si1 C31 C36 159.0(3) . . . . ?
C41 Si1 C31 C36 -83.6(3) . . . . ?
C36 C31 C32 C33 -1.3(6) . . . . ?
Si1 C31 C32 C33 177.2(3) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C32 C31 C36 C35 2.4(7) . . . . ?
Si1 C31 C36 C35 -176.2(4) . . . . ?
C34 C35 C36 C31 -2.3(8) . . . . ?
C13 Si1 C41 C46 -80.6(3) . . . . ?
C51 Si1 C41 C46 153.6(3) . . . . ?
C31 Si1 C41 C46 33.1(3) . . . . ?
C13 Si1 C41 C42 97.0(3) . . . . ?
C51 Si1 C41 C42 -28.8(3) . . . . ?
C31 Si1 C41 C42 -149.3(3) . . . . ?
C46 C41 C42 C43 -1.4(6) . . . . ?
Si1 C41 C42 C43 -179.0(3) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C45 1.3(7) . . . . ?
C43 C44 C45 C46 -1.6(7) . . . . ?
C42 C41 C46 C45 1.0(6) . . . . ?
Si1 C41 C46 C45 178.6(3) . . . . ?
C44 C45 C46 C41 0.5(6) . . . . ?
C13 Si1 C51 C52 2.7(4) . . . . ?
C31 Si1 C51 C52 -119.2(3) . . . . ?
C41 Si1 C51 C52 122.4(3) . . . . ?
C13 Si1 C51 C56 -173.2(3) . . . . ?
C31 Si1 C51 C56 64.9(3) . . . . ?
C41 Si1 C51 C56 -53.5(3) . . . . ?
C56 C51 C52 C53 -0.1(6) . . . . ?
Si1 C51 C52 C53 -176.2(3) . . . . ?
C51 C52 C53 C54 -0.7(6) . . . . ?
C52 C53 C54 C55 -0.3(7) . . . . ?
C53 C54 C55 C56 2.0(7) . . . . ?
C54 C55 C56 C51 -2.9(7) . . . . ?
C52 C51 C56 C55 2.0(6) . . . . ?
Si1 C51 C56 C55 178.1(3) . . . . ?
C71 Si2 C61 C62 27.1(4) . . . . ?
C23 Si2 C61 C62 147.2(3) . . . . ?
C81 Si2 C61 C62 -94.1(3) . . . . ?
C71 Si2 C61 C66 -155.0(3) . . . . ?
C23 Si2 C61 C66 -34.9(3) . . . . ?
C81 Si2 C61 C66 83.8(3) . . . . ?
C66 C61 C62 C63 -0.1(6) . . . . ?
Si2 C61 C62 C63 177.9(3) . . . . ?
C61 C62 C63 C64 1.9(6) . . . . ?
C62 C63 C64 C65 -2.2(7) . . . . ?
C63 C64 C65 C66 0.8(6) . . . . ?
C64 C65 C66 C61 1.0(6) . . . . ?
C62 C61 C66 C65 -1.4(5) . . . . ?
Si2 C61 C66 C65 -179.3(3) . . . . ?
C23 Si2 C71 C72 152.3(4) . . . . ?
C81 Si2 C71 C72 27.7(4) . . . . ?
C61 Si2 C71 C72 -88.7(4) . . . . ?
C23 Si2 C71 C76 -34.2(4) . . . . ?
C81 Si2 C71 C76 -158.7(3) . . . . ?
C61 Si2 C71 C76 84.8(3) . . . . ?
C76 C71 C72 C73 -1.3(7) . . . . ?
Si2 C71 C72 C73 172.3(4) . . . . ?
C71 C72 C73 C74 0.0(8) . . . . ?
C72 C73 C74 C75 2.3(11) . . . . ?
C73 C74 C75 C76 -3.0(11) . . . . ?
C74 C75 C76 C71 1.6(9) . . . . ?
C72 C71 C76 C75 0.6(7) . . . . ?
Si2 C71 C76 C75 -173.6(4) . . . . ?
C71 Si2 C81 C82 -156.9(3) . . . . ?
C23 Si2 C81 C82 78.1(3) . . . . ?
C61 Si2 C81 C82 -40.1(3) . . . . ?
C71 Si2 C81 C86 25.5(4) . . . . ?
C23 Si2 C81 C86 -99.5(3) . . . . ?
C61 Si2 C81 C86 142.3(3) . . . . ?
C86 C81 C82 C83 2.7(5) . . . . ?
Si2 C81 C82 C83 -175.2(3) . . . . ?
C81 C82 C83 C84 -0.8(6) . . . . ?
C82 C83 C84 C85 -2.1(6) . . . . ?
C83 C84 C85 C86 2.9(6) . . . . ?
C84 C85 C86 C81 -1.0(5) . . . . ?
C84 C85 C86 Fe2 86.4(3) . . . . ?
C82 C81 C86 C85 -1.8(5) . . . . ?
Si2 C81 C86 C85 175.9(3) . . . . ?
C82 C81 C86 Fe2 -83.1(3) . . . . ?
Si2 C81 C86 Fe2 94.6(3) . . . . ?
O10 Fe2 C86 C85 -8.3(3) . . . . ?
O2 Fe2 C86 C85 -178.1(2) . . . . ?
O20 Fe2 C86 C85 101.7(2) . . . . ?
O10 Fe2 C86 C81 113.3(2) . . . . ?
O2 Fe2 C86 C81 -56.4(2) . . . . ?
O20 Fe2 C86 C81 -136.6(2) . . . . ?
Fe2 O10 C102 C103 110.7(3) . . . . ?
Fe2 O10 C102 C101 -71.4(4) . . . . ?
C106 C101 C102 O10 178.6(3) . . . . ?
C201 C101 C102 O10 -7.1(5) . . . . ?
C106 C101 C102 C103 -3.5(5) . . . . ?
C201 C101 C102 C103 170.8(3) . . . . ?
O10 C102 C103 C104 -178.2(3) . . . . ?
C101 C102 C103 C104 3.9(5) . . . . ?
O10 C102 C103 Si3 11.6(4) . . . . ?
C101 C102 C103 Si3 -166.3(3) . . . . ?
C501 Si3 C103 C102 -66.8(3) . . . . ?
C301 Si3 C103 C102 179.2(3) . . . . ?
C401 Si3 C103 C102 62.3(3) . . . . ?
C501 Si3 C103 C104 123.2(3) . . . . ?
C301 Si3 C103 C104 9.2(4) . . . . ?
C401 Si3 C103 C104 -107.8(3) . . . . ?
C102 C103 C104 C105 -1.0(6) . . . . ?
Si3 C103 C104 C105 169.1(3) . . . . ?
C103 C104 C105 C106 -2.3(6) . . . . ?
C104 C105 C106 C101 2.7(6) . . . . ?
C102 C101 C106 C105 0.2(5) . . . . ?
C201 C101 C106 C105 -174.6(3) . . . . ?
C106 C101 C201 C206 54.0(4) . . . . ?
C102 C101 C201 C206 -120.4(4) . . . . ?
C106 C101 C201 C202 -121.1(4) . . . . ?
C102 C101 C201 C202 64.6(5) . . . . ?
Fe1 O20 C202 C203 -73.1(4) . . . . ?
Fe2 O20 C202 C203 130.8(3) . . . . ?
Fe1 O20 C202 C201 105.2(3) . . . . ?
Fe2 O20 C202 C201 -50.9(4) . . . . ?
C206 C201 C202 O20 176.9(3) . . . . ?
C101 C201 C202 O20 -8.0(5) . . . . ?
C206 C201 C202 C203 -4.8(5) . . . . ?
C101 C201 C202 C203 170.3(3) . . . . ?
O20 C202 C203 C204 -177.3(3) . . . . ?
C201 C202 C203 C204 4.3(5) . . . . ?
O20 C202 C203 Si4 5.2(4) . . . . ?
C201 C202 C203 Si4 -173.1(2) . . . . ?
C801 Si4 C203 C204 97.9(3) . . . . ?
C601 Si4 C203 C204 -21.5(3) . . . . ?
C701 Si4 C203 C204 -139.1(3) . . . . ?
C801 Si4 C203 C202 -84.7(3) . . . . ?
C601 Si4 C203 C202 156.0(3) . . . . ?
C701 Si4 C203 C202 38.3(3) . . . . ?
C202 C203 C204 C205 -1.0(5) . . . . ?
Si4 C203 C204 C205 176.6(3) . . . . ?
C203 C204 C205 C206 -1.7(5) . . . . ?
C204 C205 C206 C201 1.3(5) . . . . ?
C202 C201 C206 C205 2.0(5) . . . . ?
C101 C201 C206 C205 -173.5(3) . . . . ?
C501 Si3 C301 C302 132.2(4) . . . . ?
C103 Si3 C301 C302 -105.4(4) . . . . ?
C401 Si3 C301 C302 10.9(4) . . . . ?
C501 Si3 C301 C306 -51.7(4) . . . . ?
C103 Si3 C301 C306 70.8(4) . . . . ?
C401 Si3 C301 C306 -173.0(3) . . . . ?
C306 C301 C302 C303 0.0(7) . . . . ?
Si3 C301 C302 C303 176.2(4) . . . . ?
C301 C302 C303 C304 -1.7(8) . . . . ?
C302 C303 C304 C305 2.1(8) . . . . ?
C303 C304 C305 C306 -0.9(8) . . . . ?
C304 C305 C306 C301 -0.8(8) . . . . ?
C302 C301 C306 C305 1.2(7) . . . . ?
Si3 C301 C306 C305 -175.2(4) . . . . ?
C501 Si3 C401 C402 -7.9(4) . . . . ?
C103 Si3 C401 C402 -138.3(3) . . . . ?
C301 Si3 C401 C402 107.0(4) . . . . ?
C501 Si3 C401 C406 176.3(3) . . . . ?
C103 Si3 C401 C406 45.9(3) . . . . ?
C301 Si3 C401 C406 -68.8(3) . . . . ?
C406 C401 C402 C403 0.0(6) . . . . ?
Si3 C401 C402 C403 -175.9(4) . . . . ?
C401 C402 C403 C404 1.1(7) . . . . ?
C402 C403 C404 C405 -2.1(7) . . . . ?
C403 C404 C405 C406 1.9(7) . . . . ?
C404 C405 C406 C401 -0.8(7) . . . . ?
C402 C401 C406 C405 -0.2(6) . . . . ?
Si3 C401 C406 C405 176.0(3) . . . . ?
C103 Si3 C501 C506 -15.4(4) . . . . ?
C301 Si3 C501 C506 100.0(3) . . . . ?
C401 Si3 C501 C506 -141.8(3) . . . . ?
C103 Si3 C501 C502 175.4(3) . . . . ?
C301 Si3 C501 C502 -69.3(4) . . . . ?
C401 Si3 C501 C502 49.0(4) . . . . ?
C506 C501 C502 C503 1.5(7) . . . . ?
Si3 C501 C502 C503 171.3(4) . . . . ?
C501 C502 C503 C504 -2.8(8) . . . . ?
C502 C503 C504 C505 1.5(8) . . . . ?
C503 C504 C505 C506 1.0(7) . . . . ?
C504 C505 C506 C501 -2.3(6) . . . . ?
C502 C501 C506 C505 1.0(6) . . . . ?
Si3 C501 C506 C505 -168.6(3) . . . . ?
C203 Si4 C601 C606 117.9(3) . . . . ?
C801 Si4 C601 C606 -2.1(4) . . . . ?
C701 Si4 C601 C606 -123.1(3) . . . . ?
C203 Si4 C601 C602 -60.6(4) . . . . ?
C801 Si4 C601 C602 179.3(3) . . . . ?
C701 Si4 C601 C602 58.3(4) . . . . ?
C606 C601 C602 C603 4.9(6) . . . . ?
Si4 C601 C602 C603 -176.5(3) . . . . ?
C601 C602 C603 C604 -3.3(7) . . . . ?
C602 C603 C604 C605 -0.1(7) . . . . ?
C603 C604 C605 C606 1.7(7) . . . . ?
C602 C601 C606 C605 -3.2(6) . . . . ?
Si4 C601 C606 C605 178.1(3) . . . . ?
C604 C605 C606 C601 0.1(7) . . . . ?
C203 Si4 C701 C706 -112.5(3) . . . . ?
C801 Si4 C701 C706 9.9(4) . . . . ?
C601 Si4 C701 C706 129.7(3) . . . . ?
C203 Si4 C701 C702 63.4(3) . . . . ?
C801 Si4 C701 C702 -174.2(3) . . . . ?
C601 Si4 C701 C702 -54.4(3) . . . . ?
C706 C701 C702 C703 -4.3(6) . . . . ?
Si4 C701 C702 C703 179.4(3) . . . . ?
C701 C702 C703 C704 2.7(7) . . . . ?
C702 C703 C704 C705 1.7(8) . . . . ?
C703 C704 C705 C706 -4.3(8) . . . . ?
C702 C701 C706 C705 1.7(6) . . . . ?
Si4 C701 C706 C705 177.7(4) . . . . ?
C702 C701 C706 Fe1 -70.6(3) . . . . ?
Si4 C701 C706 Fe1 105.5(3) . . . . ?
C704 C705 C706 C701 2.6(7) . . . . ?
C704 C705 C706 Fe1 72.9(4) . . . . ?
O1 Fe1 C706 C701 100.9(3) . . . . ?
O20 Fe1 C706 C701 -62.0(2) . . . . ?
O2 Fe1 C706 C701 -142.5(2) . . . . ?
O1 Fe1 C706 C705 -24.7(3) . . . . ?
O20 Fe1 C706 C705 172.3(3) . . . . ?
O2 Fe1 C706 C705 91.8(3) . . . . ?
C203 Si4 C801 C806 0.2(4) . . . . ?
C601 Si4 C801 C806 118.9(3) . . . . ?
C701 Si4 C801 C806 -122.1(3) . . . . ?
C203 Si4 C801 C802 -174.8(3) . . . . ?
C601 Si4 C801 C802 -56.0(4) . . . . ?
C701 Si4 C801 C802 63.0(4) . . . . ?
C806 C801 C802 C803 -1.4(7) . . . . ?
Si4 C801 C802 C803 173.7(4) . . . . ?
C801 C802 C803 C804 0.8(8) . . . . ?
C802 C803 C804 C805 1.5(9) . . . . ?
C803 C804 C805 C806 -3.0(9) . . . . ?
C802 C801 C806 C805 -0.1(6) . . . . ?
Si4 C801 C806 C805 -175.3(3) . . . . ?
C804 C805 C806 C801 2.3(8) . . . . ?
C6S C1S C2S C3S 0.6(20) . . . . ?
C1S C2S C3S C4S -2.9(22) . . . . ?
C2S C3S C4S C5S 3.1(22) . . . . ?
C3S C4S C5S C6S -0.7(18) . . . . ?
C4S C5S C6S C1S -1.8(13) . . . . ?
C2S C1S C6S C5S 1.8(15) . . . . ?
C18S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C17S 0.0 . . . . ?
C15S C16S C17S C18S 0.0 . . . . ?
C16S C17S C18S C13S 0.0 . . . . ?
C14S C13S C18S C17S 0.0 . . . . ?
