#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318282.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_4318282
loop_
_publ_author_name
'Arunashree Panda'
'Matthias Stender'
'Robert J. Wright'
'Marilyn M. Olmstead'
'Peter Klavins'
'Philip P. Power'
_publ_section_title
;
 Synthesis and Characterization of Three-Coordinate and Related
 β-Diketiminate Derivatives of Manganese, Iron, and Cobalt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3909
_journal_page_last               3916
_journal_paper_doi               10.1021/ic025552s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C23 H25 F10 Fe N3 Si2'
_chemical_formula_weight         645.49
_chemical_name_common            (F10)NacNacFeN(SiMe3)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.7370(10)
_cell_angle_beta                 90.0500(10)
_cell_angle_gamma                100.8890(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1239(5)
_cell_length_b                   13.8608(6)
_cell_length_c                   21.0414(10)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.33
_cell_volume                     2800.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37645
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.8885
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;SADABS: an empirical absorption program by G. M. Sheldrick
using the method described by Blessing, R. H.; Acta Cryst.
A51, 1995, 33.
;
_exptl_crystal_colour            yellow/orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         16907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          7.151
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+0.9114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                12964
_reflns_number_total             16907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025552s_s1_7.cif
_cod_data_source_block           mas70
_cod_database_code               4318282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65815(2) 0.750956(17) 0.431462(11) 0.01666(5) Uani 1 1 d . . .
N1 N 0.47321(13) 0.78378(10) 0.43224(6) 0.0171(2) Uani 1 1 d . . .
N2 N 0.64335(13) 0.72075(10) 0.51916(6) 0.0171(2) Uani 1 1 d . . .
N3 N 0.78053(13) 0.74925(9) 0.36249(6) 0.0170(2) Uani 1 1 d . . .
Si1 Si 0.85189(4) 0.86702(3) 0.35283(2) 0.01918(9) Uani 1 1 d . . .
C18 C 0.8235(2) 0.96396(14) 0.42919(11) 0.0365(5) Uani 1 1 d . . .
H18A H 0.8657 0.9513 0.4674 0.055 Uiso 1 1 calc R . .
H18B H 0.7266 0.9590 0.4347 0.055 Uiso 1 1 calc R . .
H18C H 0.8635 1.0322 0.4253 0.055 Uiso 1 1 calc R . .
C19 C 0.7741(2) 0.89654(16) 0.28109(11) 0.0347(4) Uani 1 1 d . . .
H19A H 0.7878 0.8469 0.2405 0.052 Uiso 1 1 calc R . .
H19B H 0.8163 0.9651 0.2786 0.052 Uiso 1 1 calc R . .
H19C H 0.6773 0.8930 0.2867 0.052 Uiso 1 1 calc R . .
C20 C 1.03679(17) 0.88248(14) 0.34070(10) 0.0298(4) Uani 1 1 d . . .
H20A H 1.0525 0.8352 0.2994 0.045 Uiso 1 1 calc R . .
H20B H 1.0819 0.8680 0.3775 0.045 Uiso 1 1 calc R . .
H20C H 1.0730 0.9524 0.3389 0.045 Uiso 1 1 calc R . .
Si2 Si 0.79031(4) 0.63095(3) 0.31419(2) 0.01807(8) Uani 1 1 d . . .
C21 C 0.7342(2) 0.61341(14) 0.22634(8) 0.0293(4) Uani 1 1 d . . .
H21A H 0.7937 0.6626 0.2078 0.044 Uiso 1 1 calc R . .
H21B H 0.6416 0.6242 0.2244 0.044 Uiso 1 1 calc R . .
H21C H 0.7382 0.5442 0.2010 0.044 Uiso 1 1 calc R . .
C22 C 0.96427(18) 0.60346(14) 0.31449(10) 0.0317(4) Uani 1 1 d . . .
H22A H 0.9971 0.6130 0.3599 0.048 Uiso 1 1 calc R . .
H22B H 1.0244 0.6499 0.2942 0.048 Uiso 1 1 calc R . .
H22C H 0.9625 0.5331 0.2895 0.048 Uiso 1 1 calc R . .
C23 C 0.67544(18) 0.53389(13) 0.34689(9) 0.0260(3) Uani 1 1 d . . .
H23A H 0.7114 0.5335 0.3901 0.039 Uiso 1 1 calc R . .
H23B H 0.6692 0.4665 0.3165 0.039 Uiso 1 1 calc R . .
H23C H 0.5857 0.5510 0.3512 0.039 Uiso 1 1 calc R . .
C1 C 0.38579(15) 0.77602(11) 0.47937(7) 0.0176(3) Uani 1 1 d . . .
C2 C 0.41723(16) 0.75120(12) 0.53729(8) 0.0192(3) Uani 1 1 d . . .
H2A H 0.3482 0.7515 0.5679 0.023 Uiso 1 1 calc R . .
C3 C 0.53605(16) 0.72602(11) 0.55659(7) 0.0177(3) Uani 1 1 d . . .
C4 C 0.24440(16) 0.79188(13) 0.46953(8) 0.0217(3) Uani 1 1 d . . .
H4A H 0.2044 0.7473 0.4273 0.033 Uiso 1 1 calc R . .
H4B H 0.2472 0.8630 0.4696 0.033 Uiso 1 1 calc R . .
H4C H 0.1899 0.7756 0.5053 0.033 Uiso 1 1 calc R . .
C5 C 0.54118(17) 0.70330(13) 0.62288(8) 0.0234(3) Uani 1 1 d . . .
H5A H 0.6208 0.7466 0.6490 0.035 Uiso 1 1 calc R . .
H5B H 0.5463 0.6316 0.6168 0.035 Uiso 1 1 calc R . .
H5C H 0.4598 0.7169 0.6458 0.035 Uiso 1 1 calc R . .
C6 C 0.43238(15) 0.81376(11) 0.37685(7) 0.0169(3) Uani 1 1 d . . .
F7 F 0.41674(10) 0.64652(7) 0.30933(5) 0.0254(2) Uani 1 1 d . . .
C7 C 0.40802(15) 0.74402(11) 0.31514(8) 0.0187(3) Uani 1 1 d . . .
F8 F 0.35005(11) 0.70170(8) 0.20169(5) 0.0288(2) Uani 1 1 d . . .
C8 C 0.37338(16) 0.77147(13) 0.25983(8) 0.0209(3) Uani 1 1 d . . .
F9 F 0.32172(11) 0.89624(8) 0.21117(5) 0.0304(2) Uani 1 1 d . . .
C9 C 0.36007(16) 0.87015(13) 0.26438(8) 0.0215(3) Uani 1 1 d . . .
F10 F 0.36781(11) 1.03712(7) 0.32984(5) 0.0292(2) Uani 1 1 d . . .
C10 C 0.38341(16) 0.94163(12) 0.32488(8) 0.0209(3) Uani 1 1 d . . .
F11 F 0.44164(11) 0.98397(7) 0.43747(5) 0.0264(2) Uani 1 1 d . . .
C11 C 0.41997(16) 0.91304(12) 0.37938(8) 0.0194(3) Uani 1 1 d . . .
C12 C 0.75381(15) 0.68648(11) 0.54182(7) 0.0172(3) Uani 1 1 d . . .
F13 F 0.87847(10) 0.85419(7) 0.57882(5) 0.0265(2) Uani 1 1 d . . .
C13 C 0.87159(16) 0.75392(12) 0.56969(8) 0.0194(3) Uani 1 1 d . . .
F14 F 1.09356(10) 0.78872(8) 0.61664(5) 0.0273(2) Uani 1 1 d . . .
C14 C 0.98272(16) 0.72080(13) 0.58853(8) 0.0209(3) Uani 1 1 d . . .
F15 F 1.08591(10) 0.58479(8) 0.59635(5) 0.0290(2) Uani 1 1 d . . .
C15 C 0.97879(16) 0.61834(13) 0.57925(8) 0.0210(3) Uani 1 1 d . . .
F16 F 0.85783(11) 0.44946(7) 0.54515(5) 0.0291(2) Uani 1 1 d . . .
C16 C 0.86292(17) 0.54950(12) 0.55268(8) 0.0211(3) Uani 1 1 d . . .
F17 F 0.64053(10) 0.51472(7) 0.50976(5) 0.0253(2) Uani 1 1 d . . .
C17 C 0.75218(16) 0.58355(12) 0.53452(7) 0.0185(3) Uani 1 1 d . . .
Fe2 Fe 0.03540(2) 0.246614(17) 0.067748(11) 0.01722(5) Uani 1 1 d . . .
N4 N 0.03947(13) 0.28364(10) -0.01818(6) 0.0176(2) Uani 1 1 d . . .
N5 N -0.16737(13) 0.21099(10) 0.06354(6) 0.0184(2) Uani 1 1 d . . .
N6 N 0.15184(13) 0.24419(10) 0.13879(6) 0.0190(3) Uani 1 1 d . . .
Si3 Si 0.22525(5) 0.36309(3) 0.18601(2) 0.02046(9) Uani 1 1 d . . .
C41 C 0.16384(19) 0.45993(13) 0.15175(9) 0.0277(4) Uani 1 1 d . . .
H41A H 0.1990 0.4577 0.1081 0.042 Uiso 1 1 calc R . .
H41B H 0.1952 0.5279 0.1811 0.042 Uiso 1 1 calc R . .
H41C H 0.0652 0.4448 0.1480 0.042 Uiso 1 1 calc R . .
C42 C 0.1786(2) 0.38444(14) 0.27419(9) 0.0313(4) Uani 1 1 d . . .
H42A H 0.2141 0.3373 0.2941 0.047 Uiso 1 1 calc R . .
H42B H 0.0803 0.3726 0.2761 0.047 Uiso 1 1 calc R . .
H42C H 0.2171 0.4546 0.2983 0.047 Uiso 1 1 calc R . .
C43 C 0.41351(18) 0.38827(15) 0.18591(11) 0.0357(4) Uani 1 1 d . . .
H43A H 0.4415 0.3737 0.1404 0.054 Uiso 1 1 calc R . .
H43B H 0.4484 0.3445 0.2090 0.054 Uiso 1 1 calc R . .
H43C H 0.4492 0.4598 0.2082 0.054 Uiso 1 1 calc R . .
Si4 Si 0.16627(5) 0.12904(4) 0.15175(2) 0.02189(9) Uani 1 1 d . . .
C44 C 0.3458(2) 0.1176(2) 0.16074(16) 0.0564(7) Uani 1 1 d . . .
H44A H 0.3943 0.1327 0.1230 0.085 Uiso 1 1 calc R . .
H44B H 0.3497 0.0483 0.1625 0.085 Uiso 1 1 calc R . .
H44C H 0.3877 0.1659 0.2014 0.085 Uiso 1 1 calc R . .
C45 C 0.0817(2) 0.10569(17) 0.22710(11) 0.0406(5) Uani 1 1 d . . .
H45A H 0.1285 0.1549 0.2663 0.061 Uiso 1 1 calc R . .
H45B H 0.0846 0.0366 0.2298 0.061 Uiso 1 1 calc R . .
H45C H -0.0123 0.1134 0.2247 0.061 Uiso 1 1 calc R . .
C46 C 0.0831(2) 0.02544(15) 0.08027(11) 0.0419(5) Uani 1 1 d . . .
H46A H 0.1251 0.0349 0.0398 0.063 Uiso 1 1 calc R . .
H46B H -0.0129 0.0275 0.0769 0.063 Uiso 1 1 calc R . .
H46C H 0.0932 -0.0405 0.0865 0.063 Uiso 1 1 calc R . .
C24 C -0.06869(16) 0.27273(12) -0.05829(8) 0.0193(3) Uani 1 1 d . . .
C25 C -0.20119(16) 0.23801(12) -0.04341(8) 0.0211(3) Uani 1 1 d . . .
H25A H -0.2682 0.2315 -0.0767 0.025 Uiso 1 1 calc R . .
C26 C -0.24923(15) 0.21148(12) 0.01364(8) 0.0195(3) Uani 1 1 d . . .
C27 C -0.04942(17) 0.29771(15) -0.12386(9) 0.0273(4) Uani 1 1 d . . .
H27A H 0.0130 0.2582 -0.1489 0.041 Uiso 1 1 calc R . .
H27B H -0.0123 0.3705 -0.1167 0.041 Uiso 1 1 calc R . .
H27C H -0.1364 0.2807 -0.1486 0.041 Uiso 1 1 calc R . .
C28 C -0.40031(16) 0.18532(14) 0.01796(9) 0.0271(4) Uani 1 1 d . . .
H28A H -0.4261 0.2242 0.0603 0.041 Uiso 1 1 calc R . .
H28B H -0.4280 0.1124 0.0144 0.041 Uiso 1 1 calc R . .
H28C H -0.4447 0.2025 -0.0180 0.041 Uiso 1 1 calc R . .
C29 C 0.16670(15) 0.32488(12) -0.03877(7) 0.0176(3) Uani 1 1 d . . .
F30 F 0.21888(11) 0.16159(7) -0.07587(6) 0.0294(2) Uani 1 1 d . . .
C30 C 0.25658(16) 0.26260(12) -0.06614(8) 0.0194(3) Uani 1 1 d . . .
F31 F 0.46430(10) 0.23901(8) -0.11277(5) 0.0277(2) Uani 1 1 d . . .
C31 C 0.38201(16) 0.30149(12) -0.08497(8) 0.0201(3) Uani 1 1 d . . .
F32 F 0.54370(10) 0.44287(8) -0.09448(5) 0.0267(2) Uani 1 1 d . . .
C32 C 0.42236(16) 0.40499(12) -0.07636(8) 0.0203(3) Uani 1 1 d . . .
F33 F 0.37402(11) 0.56945(7) -0.04210(6) 0.0303(2) Uani 1 1 d . . .
C33 C 0.33581(17) 0.46874(12) -0.04959(8) 0.0215(3) Uani 1 1 d . . .
F34 F 0.12862(10) 0.49301(7) -0.00639(5) 0.0279(2) Uani 1 1 d . . .
C34 C 0.21083(16) 0.42880(12) -0.03119(8) 0.0196(3) Uani 1 1 d . . .
C35 C -0.22438(15) 0.18303(12) 0.11936(8) 0.0178(3) Uani 1 1 d . . .
F36 F -0.15160(11) 0.35147(7) 0.18489(5) 0.0275(2) Uani 1 1 d . . .
C36 C -0.21056(15) 0.25434(12) 0.18038(8) 0.0200(3) Uani 1 1 d . . .
F37 F -0.23977(11) 0.30001(8) 0.29461(5) 0.0298(2) Uani 1 1 d . . .
C37 C -0.25617(16) 0.22876(12) 0.23696(8) 0.0218(3) Uani 1 1 d . . .
F38 F -0.36595(11) 0.10622(8) 0.28870(5) 0.0294(2) Uani 1 1 d . . .
C38 C -0.31957(16) 0.13054(13) 0.23418(8) 0.0214(3) Uani 1 1 d . . .
F39 F -0.40067(11) -0.03688(7) 0.17108(5) 0.0277(2) Uani 1 1 d . . .
C39 C -0.33620(16) 0.05798(12) 0.17451(8) 0.0204(3) Uani 1 1 d . . .
F40 F -0.30484(10) 0.01173(7) 0.06128(5) 0.0252(2) Uani 1 1 d . . .
C40 C -0.28780(16) 0.08425(12) 0.11854(8) 0.0192(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Fe1 N2 139.76(5) . . ?
N3 Fe1 N1 126.98(5) . . ?
N2 Fe1 N1 93.20(5) . . ?
C1 N1 C6 118.61(13) . . ?
C1 N1 Fe1 125.14(10) . . ?
C6 N1 Fe1 116.20(10) . . ?
C3 N2 C12 118.14(13) . . ?
C3 N2 Fe1 125.42(10) . . ?
C12 N2 Fe1 116.38(10) . . ?
Si2 N3 Si1 129.31(8) . . ?
Si2 N3 Fe1 115.52(7) . . ?
Si1 N3 Fe1 114.81(7) . . ?
N3 Si1 C20 113.20(7) . . ?
N3 Si1 C19 112.72(8) . . ?
C20 Si1 C19 106.68(9) . . ?
N3 Si1 C18 107.44(8) . . ?
C20 Si1 C18 108.75(9) . . ?
C19 Si1 C18 107.89(10) . . ?
N3 Si2 C22 112.93(8) . . ?
N3 Si2 C23 108.00(7) . . ?
C22 Si2 C23 108.26(9) . . ?
N3 Si2 C21 112.19(8) . . ?
C22 Si2 C21 107.50(9) . . ?
C23 Si2 C21 107.78(8) . . ?
N1 C1 C2 123.42(14) . . ?
N1 C1 C4 119.11(14) . . ?
C2 C1 C4 117.45(14) . . ?
C1 C2 C3 129.20(14) . . ?
N2 C3 C2 123.45(14) . . ?
N2 C3 C5 119.28(14) . . ?
C2 C3 C5 117.27(14) . . ?
C11 C6 C7 116.23(14) . . ?
C11 C6 N1 123.17(13) . . ?
C7 C6 N1 120.54(13) . . ?
F7 C7 C8 118.59(14) . . ?
F7 C7 C6 119.32(14) . . ?
C8 C7 C6 122.09(14) . . ?
F8 C8 C9 119.93(14) . . ?
F8 C8 C7 119.98(15) . . ?
C9 C8 C7 120.08(14) . . ?
F9 C9 C8 120.23(15) . . ?
F9 C9 C10 120.25(15) . . ?
C8 C9 C10 119.50(15) . . ?
F10 C10 C11 120.74(15) . . ?
F10 C10 C9 119.72(14) . . ?
C11 C10 C9 119.53(14) . . ?
F11 C11 C10 118.21(14) . . ?
F11 C11 C6 119.21(14) . . ?
C10 C11 C6 122.57(14) . . ?
C13 C12 C17 116.65(14) . . ?
C13 C12 N2 121.55(14) . . ?
C17 C12 N2 121.73(14) . . ?
F13 C13 C14 118.62(14) . . ?
F13 C13 C12 119.37(14) . . ?
C14 C13 C12 122.01(14) . . ?
F14 C14 C15 120.07(14) . . ?
F14 C14 C13 120.09(15) . . ?
C15 C14 C13 119.83(15) . . ?
F15 C15 C14 120.69(15) . . ?
F15 C15 C16 119.65(14) . . ?
C14 C15 C16 119.65(14) . . ?
F16 C16 C17 120.34(15) . . ?
F16 C16 C15 119.68(14) . . ?
C17 C16 C15 119.97(14) . . ?
F17 C17 C16 118.43(14) . . ?
F17 C17 C12 119.72(13) . . ?
C16 C17 C12 121.85(14) . . ?
N6 Fe2 N4 141.48(6) . . ?
N6 Fe2 N5 125.68(6) . . ?
N4 Fe2 N5 92.75(5) . . ?
C24 N4 C29 117.08(13) . . ?
C24 N4 Fe2 125.23(11) . . ?
C29 N4 Fe2 117.69(10) . . ?
C26 N5 C35 119.07(13) . . ?
C26 N5 Fe2 125.90(11) . . ?
C35 N5 Fe2 115.03(10) . . ?
Si4 N6 Si3 127.12(8) . . ?
Si4 N6 Fe2 119.08(7) . . ?
Si3 N6 Fe2 113.71(7) . . ?
N6 Si3 C41 108.12(7) . . ?
N6 Si3 C43 113.00(8) . . ?
C41 Si3 C43 108.12(9) . . ?
N6 Si3 C42 112.42(8) . . ?
C41 Si3 C42 107.71(8) . . ?
C43 Si3 C42 107.27(10) . . ?
N6 Si4 C46 108.83(9) . . ?
N6 Si4 C44 112.14(9) . . ?
C46 Si4 C44 108.58(12) . . ?
N6 Si4 C45 112.67(8) . . ?
C46 Si4 C45 107.10(11) . . ?
C44 Si4 C45 107.33(12) . . ?
N4 C24 C25 123.82(14) . . ?
N4 C24 C27 119.40(14) . . ?
C25 C24 C27 116.78(14) . . ?
C24 C25 C26 129.30(15) . . ?
N5 C26 C25 122.74(14) . . ?
N5 C26 C28 120.12(14) . . ?
C25 C26 C28 117.12(14) . . ?
C34 C29 C30 116.16(14) . . ?
C34 C29 N4 122.58(13) . . ?
C30 C29 N4 121.24(14) . . ?
F30 C30 C31 118.91(13) . . ?
F30 C30 C29 118.98(14) . . ?
C31 C30 C29 122.10(14) . . ?
F31 C31 C32 119.55(14) . . ?
F31 C31 C30 120.42(14) . . ?
C32 C31 C30 120.02(14) . . ?
F32 C32 C31 120.17(14) . . ?
F32 C32 C33 120.44(15) . . ?
C31 C32 C33 119.38(15) . . ?
F33 C33 C34 120.55(14) . . ?
F33 C33 C32 119.51(15) . . ?
C34 C33 C32 119.93(15) . . ?
F34 C34 C33 118.19(14) . . ?
F34 C34 C29 119.39(14) . . ?
C33 C34 C29 122.41(14) . . ?
C40 C35 C36 116.15(14) . . ?
C40 C35 N5 123.55(14) . . ?
C36 C35 N5 120.15(14) . . ?
F36 C36 C37 118.33(14) . . ?
F36 C36 C35 119.53(14) . . ?
C37 C36 C35 122.13(15) . . ?
F37 C37 C38 119.97(15) . . ?
F37 C37 C36 119.91(15) . . ?
C38 C37 C36 120.12(15) . . ?
F38 C38 C37 120.13(14) . . ?
F38 C38 C39 120.45(15) . . ?
C37 C38 C39 119.41(15) . . ?
F39 C39 C38 119.80(15) . . ?
F39 C39 C40 120.38(14) . . ?
C38 C39 C40 119.82(15) . . ?
F40 C40 C39 118.39(14) . . ?
F40 C40 C35 119.26(14) . . ?
C39 C40 C35 122.35(14) . . ?
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 N3 1.9075(13) . ?
Fe1 N2 1.9932(13) . ?
Fe1 N1 2.0077(13) . ?
N1 C1 1.3410(19) . ?
N1 C6 1.4188(19) . ?
N2 C3 1.3446(19) . ?
N2 C12 1.4207(19) . ?
N3 Si2 1.7161(13) . ?
N3 Si1 1.7180(13) . ?
Si1 C20 1.8688(17) . ?
Si1 C19 1.8711(19) . ?
Si1 C18 1.8755(19) . ?
Si2 C22 1.8714(18) . ?
Si2 C23 1.8753(18) . ?
Si2 C21 1.8750(18) . ?
C1 C2 1.399(2) . ?
C1 C4 1.511(2) . ?
C2 C3 1.401(2) . ?
C3 C5 1.509(2) . ?
C6 C11 1.393(2) . ?
C6 C7 1.397(2) . ?
F7 C7 1.3453(17) . ?
C7 C8 1.377(2) . ?
F8 C8 1.3412(18) . ?
C8 C9 1.379(2) . ?
F9 C9 1.3392(18) . ?
C9 C10 1.388(2) . ?
F10 C10 1.3403(18) . ?
C10 C11 1.377(2) . ?
F11 C11 1.3474(17) . ?
C12 C13 1.392(2) . ?
C12 C17 1.392(2) . ?
F13 C13 1.3419(17) . ?
C13 C14 1.386(2) . ?
F14 C14 1.3460(18) . ?
C14 C15 1.376(2) . ?
F15 C15 1.3405(18) . ?
C15 C16 1.380(2) . ?
F16 C16 1.3460(18) . ?
C16 C17 1.384(2) . ?
F17 C17 1.3408(18) . ?
Fe2 N6 1.9138(13) . ?
Fe2 N4 1.9997(13) . ?
Fe2 N5 2.0151(13) . ?
N4 C24 1.344(2) . ?
N4 C29 1.4221(19) . ?
N5 C26 1.339(2) . ?
N5 C35 1.418(2) . ?
N6 Si4 1.7183(14) . ?
N6 Si3 1.7200(14) . ?
Si3 C41 1.8748(18) . ?
Si3 C43 1.8718(19) . ?
Si3 C42 1.8783(18) . ?
Si4 C46 1.864(2) . ?
Si4 C44 1.868(2) . ?
Si4 C45 1.874(2) . ?
C24 C25 1.401(2) . ?
C24 C27 1.510(2) . ?
C25 C26 1.404(2) . ?
C26 C28 1.512(2) . ?
C29 C34 1.393(2) . ?
C29 C30 1.396(2) . ?
F30 C30 1.3416(18) . ?
C30 C31 1.382(2) . ?
F31 C31 1.3425(17) . ?
C31 C32 1.380(2) . ?
F32 C32 1.3376(18) . ?
C32 C33 1.381(2) . ?
F33 C33 1.3442(18) . ?
C33 C34 1.379(2) . ?
F34 C34 1.3423(17) . ?
C35 C40 1.394(2) . ?
C35 C36 1.395(2) . ?
F36 C36 1.3449(18) . ?
C36 C37 1.382(2) . ?
F37 C37 1.3427(18) . ?
C37 C38 1.378(2) . ?
F38 C38 1.3371(18) . ?
C38 C39 1.382(2) . ?
F39 C39 1.3370(18) . ?
C39 C40 1.383(2) . ?
F40 C40 1.3453(17) . ?
