#------------------------------------------------------------------------------
#$Date: 2015-12-18 14:47:07 +0200 (Fri, 18 Dec 2015) $
#$Revision: 171605 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118166.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_7118166
loop_
_publ_author_name
'Holger Braunschweig'
'Rian D. Dewhurst'
'Katharina Ferkinghoff'
_publ_section_title
;
 Carbene-induced synthesis of the first borironium cations using the
 [(eta⁵-C5Me5)Fe(CO)2]⁻ anion as an unlikely leaving group
;
_journal_name_full               Chem.Commun.
_journal_page_first              183
_journal_paper_doi               10.1039/C5cc07503C
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C30 H49 B Fe N4 O2 Si2'
_chemical_formula_sum            'C30 H49 B Fe N4 O2 Si2'
_chemical_formula_weight         620.57
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_secondary   iterative
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-04 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.070(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.807(7)
_cell_length_b                   12.849(6)
_cell_length_c                   17.795(8)
_cell_measurement_temperature    100(2)
_cell_volume                     3509(3)
_computing_cell_refinement       'Saint+ ver. V8.27B (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.27B (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32117
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.405
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2012/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+1.8252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                5839
_reflns_number_total             7177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07503c2.cif
_cod_data_source_block           2a
_cod_database_code               7118166
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.949
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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.19942(3) 0.20202(4) 0.21890(3) 0.02211(12) Uani 1 1 d . . . . .
C1 C 0.19289(11) 0.20917(13) 0.31990(11) 0.0159(4) Uani 1 1 d . . . . .
B1 B 0.13479(12) 0.18888(15) 0.37130(12) 0.0153(4) Uani 1 1 d . . . . .
Si2 Si 0.35073(3) 0.19973(4) 0.48080(3) 0.01927(11) Uani 1 1 d . . . . .
C2 C 0.23848(11) 0.19600(13) 0.39961(11) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.12887(13) 0.30177(17) 0.14587(12) 0.0311(5) Uani 1 1 d . . . . .
H3A H 0.1498 0.3715 0.1671 0.047 Uiso 1 1 calc R U . . .
H3B H 0.0687 0.2934 0.1401 0.047 Uiso 1 1 calc R U . . .
H3C H 0.1310 0.2928 0.0921 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1586(2) 0.06895(18) 0.17856(15) 0.0579(8) Uani 1 1 d . . . . .
H4A H 0.0992 0.0603 0.1748 0.087 Uiso 1 1 calc R U . . .
H4B H 0.1966 0.0164 0.2159 0.087 Uiso 1 1 calc R U . . .
H4C H 0.1587 0.0605 0.1238 0.087 Uiso 1 1 calc R U . . .
C5 C 0.31370(15) 0.2192(2) 0.22900(15) 0.0455(6) Uani 1 1 d . . . . .
H5A H 0.3512 0.1664 0.2665 0.068 Uiso 1 1 calc R U . . .
H5B H 0.3346 0.2887 0.2509 0.068 Uiso 1 1 calc R U . . .
H5C H 0.3153 0.2116 0.1748 0.068 Uiso 1 1 calc R U . . .
C6 C 0.34767(16) 0.17328(19) 0.58317(13) 0.0418(6) Uani 1 1 d . . . . .
H6A H 0.3219 0.1046 0.5822 0.063 Uiso 1 1 calc R U . . .
H6B H 0.3124 0.2266 0.5946 0.063 Uiso 1 1 calc R U . . .
H6C H 0.4071 0.1748 0.6262 0.063 Uiso 1 1 calc R U . . .
C7 C 0.39535(13) 0.33300(16) 0.48120(14) 0.0331(5) Uani 1 1 d . . . . .
H7A H 0.3571 0.3847 0.4900 0.050 Uiso 1 1 calc R U . . .
H7B H 0.3985 0.3462 0.4282 0.050 Uiso 1 1 calc R U . . .
H7C H 0.4538 0.3381 0.5255 0.050 Uiso 1 1 calc R U . . .
C8 C 0.42054(13) 0.10182(18) 0.45961(14) 0.0396(6) Uani 1 1 d . . . . .
H8A H 0.4195 0.1143 0.4049 0.059 Uiso 1 1 calc R U . . .
H8B H 0.3984 0.0318 0.4616 0.059 Uiso 1 1 calc R U . . .
H8C H 0.4805 0.1078 0.5012 0.059 Uiso 1 1 calc R U . . .
N11 N 0.11775(9) -0.01694(11) 0.37353(9) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.08450(11) 0.08044(13) 0.35557(10) 0.0148(3) Uani 1 1 d . . . . .
N12 N -0.00302(9) 0.06620(11) 0.31386(9) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.05236(12) -0.09055(14) 0.34278(11) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.0595 -0.1640 0.3469 0.026 Uiso 1 1 calc R U . . .
N13 N 0.05167(9) 0.27034(11) 0.45414(9) 0.0184(3) Uani 1 1 d . . . . .
C13 C -0.02326(12) -0.03862(14) 0.30591(11) 0.0234(4) Uani 1 1 d . . . . .
H13 H -0.0797 -0.0683 0.2795 0.028 Uiso 1 1 calc R U . . .
N14 N 0.07941(10) 0.38181(11) 0.37756(10) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.21002(11) -0.04243(14) 0.41863(12) 0.0220(4) Uani 1 1 d . . . . .
H14A H 0.2356 0.0034 0.4666 0.033 Uiso 1 1 calc R U . . .
H14B H 0.2406 -0.0327 0.3825 0.033 Uiso 1 1 calc R U . . .
H14C H 0.2157 -0.1150 0.4370 0.033 Uiso 1 1 calc R U . . .
C15 C -0.06745(12) 0.14918(15) 0.27892(12) 0.0256(4) Uani 1 1 d . . . . .
H15A H -0.0418 0.2057 0.2592 0.038 Uiso 1 1 calc R U . . .
H15B H -0.0852 0.1760 0.3213 0.038 Uiso 1 1 calc R U . . .
H15C H -0.1185 0.1214 0.2329 0.038 Uiso 1 1 calc R U . . .
C16 C 0.08882(11) 0.27966(13) 0.39935(11) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.01899(12) 0.36461(15) 0.46516(13) 0.0271(4) Uani 1 1 d . . . . .
H17 H -0.0105 0.3777 0.4998 0.033 Uiso 1 1 calc R U . . .
C18 C 0.03654(12) 0.43474(15) 0.41787(13) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.0223 0.5067 0.4131 0.033 Uiso 1 1 calc R U . . .
C19 C 0.04965(12) 0.17490(14) 0.49886(11) 0.0236(4) Uani 1 1 d . . . . .
H19A H 0.1058 0.1390 0.5165 0.035 Uiso 1 1 calc R U . . .
H19B H 0.0032 0.1291 0.4627 0.035 Uiso 1 1 calc R U . . .
H19C H 0.0386 0.1929 0.5473 0.035 Uiso 1 1 calc R U . . .
C20 C 0.10779(15) 0.43193(16) 0.31883(14) 0.0336(5) Uani 1 1 d . . . . .
H20A H 0.0703 0.4093 0.2629 0.050 Uiso 1 1 calc R U . . .
H20B H 0.1683 0.4124 0.3315 0.050 Uiso 1 1 calc R U . . .
H20C H 0.1038 0.5077 0.3228 0.050 Uiso 1 1 calc R U . . .
Fe21 Fe 0.77125(2) 0.25671(2) 0.40730(2) 0.01774(8) Uani 1 1 d . . . . .
C21 C 0.63837(12) 0.25072(15) 0.32212(13) 0.0270(4) Uani 1 1 d . . . . .
C22 C 0.69336(12) 0.26918(14) 0.27948(11) 0.0221(4) Uani 1 1 d . . . . .
C23 C 0.74049(11) 0.36288(14) 0.30927(11) 0.0194(4) Uani 1 1 d . . . . .
C24 C 0.71549(12) 0.40300(14) 0.37167(11) 0.0223(4) Uani 1 1 d . . . . .
C25 C 0.65111(12) 0.33333(16) 0.37865(12) 0.0283(5) Uani 1 1 d . . . . .
C26 C 0.57499(14) 0.16188(19) 0.30407(16) 0.0443(6) Uani 1 1 d . . . . .
H26A H 0.5620 0.1489 0.3522 0.066 Uiso 1 1 calc R U . . .
H26B H 0.6006 0.0993 0.2915 0.066 Uiso 1 1 calc R U . . .
H26C H 0.5210 0.1796 0.2567 0.066 Uiso 1 1 calc R U . . .
C27 C 0.69543(14) 0.20401(16) 0.20973(13) 0.0331(5) Uani 1 1 d . . . . .
H27A H 0.7323 0.2381 0.1863 0.050 Uiso 1 1 calc R U . . .
H27B H 0.6362 0.1966 0.1671 0.050 Uiso 1 1 calc R U . . .
H27C H 0.7192 0.1351 0.2305 0.050 Uiso 1 1 calc R U . . .
C28 C 0.80071(13) 0.41316(16) 0.27613(13) 0.0296(5) Uani 1 1 d . . . . .
H28A H 0.8326 0.3591 0.2609 0.044 Uiso 1 1 calc R U . . .
H28B H 0.8422 0.4582 0.3184 0.044 Uiso 1 1 calc R U . . .
H28C H 0.7665 0.4548 0.2275 0.044 Uiso 1 1 calc R U . . .
C29 C 0.74746(15) 0.50176(16) 0.41994(13) 0.0361(5) Uani 1 1 d . . . . .
H29A H 0.8034 0.5217 0.4191 0.054 Uiso 1 1 calc R U . . .
H29B H 0.7550 0.4906 0.4769 0.054 Uiso 1 1 calc R U . . .
H29C H 0.7048 0.5574 0.3952 0.054 Uiso 1 1 calc R U . . .
C30 C 0.60100(16) 0.3518(2) 0.43080(16) 0.0499(7) Uani 1 1 d . . . . .
H30A H 0.5514 0.3976 0.4014 0.075 Uiso 1 1 calc R U . . .
H30B H 0.6392 0.3845 0.4828 0.075 Uiso 1 1 calc R U . . .
H30C H 0.5797 0.2852 0.4422 0.075 Uiso 1 1 calc R U . . .
O31 O 0.84169(9) 0.04754(10) 0.41714(9) 0.0311(3) Uani 1 1 d . . . . .
C31 C 0.81297(11) 0.13257(15) 0.41348(11) 0.0217(4) Uani 1 1 d . . . . .
O32 O 0.89611(9) 0.31878(10) 0.56984(8) 0.0247(3) Uani 1 1 d . . . . .
C32 C 0.84511(12) 0.29092(14) 0.50392(12) 0.0201(4) 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'
B B 0.0013 0.0007 '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'
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
C1 Si1 C3 111.74(9) . .
C1 Si1 C5 111.56(10) . .
C3 Si1 C5 108.80(10) . .
C1 Si1 C4 105.10(9) . .
C3 Si1 C4 109.32(12) . .
C5 Si1 C4 110.27(13) . .
C2 C1 B1 65.73(12) . .
C2 C1 Si1 143.19(14) . .
B1 C1 Si1 146.73(13) . .
C16 B1 C11 113.97(14) . .
C16 B1 C2 117.65(15) . .
C11 B1 C2 122.29(14) . .
C16 B1 C1 123.08(15) . .
C11 B1 C1 116.31(14) . .
C2 B1 C1 48.45(10) . .
C2 Si2 C8 110.52(9) . .
C2 Si2 C7 107.85(9) . .
C8 Si2 C7 109.59(11) . .
C2 Si2 C6 109.31(10) . .
C8 Si2 C6 110.11(12) . .
C7 Si2 C6 109.42(10) . .
C1 C2 B1 65.81(12) . .
C1 C2 Si2 142.75(13) . .
B1 C2 Si2 151.15(13) . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si1 C5 H5A 109.5 . .
Si1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 N11 C12 110.71(15) . .
C11 N11 C14 125.40(14) . .
C12 N11 C14 123.88(15) . .
N11 C11 N12 104.74(14) . .
N11 C11 B1 128.89(15) . .
N12 C11 B1 126.17(15) . .
C11 N12 C13 110.64(14) . .
C11 N12 C15 125.46(15) . .
C13 N12 C15 123.86(15) . .
C13 C12 N11 107.10(16) . .
C13 C12 H12 126.5 . .
N11 C12 H12 126.5 . .
C16 N13 C17 110.55(15) . .
C16 N13 C19 125.46(14) . .
C17 N13 C19 123.94(15) . .
C12 C13 N12 106.81(16) . .
C12 C13 H13 126.6 . .
N12 C13 H13 126.6 . .
C16 N14 C18 110.56(15) . .
C16 N14 C20 126.49(15) . .
C18 N14 C20 122.94(16) . .
N11 C14 H14A 109.5 . .
N11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N12 C15 H15A 109.5 . .
N12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N14 C16 N13 104.79(14) . .
N14 C16 B1 129.39(15) . .
N13 C16 B1 125.80(15) . .
C18 C17 N13 107.35(16) . .
C18 C17 H17 126.3 . .
N13 C17 H17 126.3 . .
C17 C18 N14 106.75(17) . .
C17 C18 H18 126.6 . .
N14 C18 H18 126.6 . .
N13 C19 H19A 109.5 . .
N13 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N13 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N14 C20 H20A 109.5 . .
N14 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N14 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C32 Fe21 C31 93.66(8) . .
C32 Fe21 C24 97.22(8) . .
C31 Fe21 C24 166.93(8) . .
C32 Fe21 C23 119.76(8) . .
C31 Fe21 C23 127.36(8) . .
C24 Fe21 C23 40.05(7) . .
C32 Fe21 C25 110.59(9) . .
C31 Fe21 C25 140.22(8) . .
C24 Fe21 C25 40.39(8) . .
C23 Fe21 C25 67.10(7) . .
C32 Fe21 C22 159.03(8) . .
C31 Fe21 C22 101.26(8) . .
C24 Fe21 C22 66.42(7) . .
C23 Fe21 C22 39.28(7) . .
C25 Fe21 C22 66.07(7) . .
C32 Fe21 C21 147.39(8) . .
C31 Fe21 C21 107.02(8) . .
C24 Fe21 C21 66.69(8) . .
C23 Fe21 C21 66.53(7) . .
C25 Fe21 C21 39.04(8) . .
C22 Fe21 C21 39.50(7) . .
C25 C21 C22 107.94(17) . .
C25 C21 C26 127.51(19) . .
C22 C21 C26 124.4(2) . .
C25 C21 Fe21 69.91(11) . .
C22 C21 Fe21 69.85(11) . .
C26 C21 Fe21 128.73(14) . .
C23 C22 C21 108.93(17) . .
C23 C22 C27 125.52(17) . .
C21 C22 C27 125.38(18) . .
C23 C22 Fe21 69.93(10) . .
C21 C22 Fe21 70.65(11) . .
C27 C22 Fe21 129.03(13) . .
C22 C23 C24 107.40(16) . .
C22 C23 C28 125.33(17) . .
C24 C23 C28 127.15(17) . .
C22 C23 Fe21 70.80(10) . .
C24 C23 Fe21 69.02(10) . .
C28 C23 Fe21 128.60(13) . .
C23 C24 C25 108.02(17) . .
C23 C24 C29 126.63(18) . .
C25 C24 C29 125.32(18) . .
C23 C24 Fe21 70.94(10) . .
C25 C24 Fe21 71.02(11) . .
C29 C24 Fe21 125.23(13) . .
C21 C25 C24 107.70(16) . .
C21 C25 C30 126.5(2) . .
C24 C25 C30 125.5(2) . .
C21 C25 Fe21 71.05(11) . .
C24 C25 Fe21 68.59(10) . .
C30 C25 Fe21 130.13(15) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O31 C31 Fe21 179.46(17) . .
O32 C32 Fe21 177.30(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C1 1.8471(19) .
Si1 C3 1.866(2) .
Si1 C5 1.868(2) .
Si1 C4 1.873(2) .
C1 C2 1.320(3) .
C1 B1 1.608(2) .
B1 C16 1.588(3) .
B1 C11 1.594(3) .
B1 C2 1.607(3) .
Si2 C2 1.8507(19) .
Si2 C8 1.861(2) .
Si2 C7 1.868(2) .
Si2 C6 1.874(2) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N11 C11 1.354(2) .
N11 C12 1.383(2) .
N11 C14 1.463(2) .
C11 N12 1.363(2) .
N12 C13 1.382(2) .
N12 C15 1.465(2) .
C12 C13 1.346(3) .
C12 H12 0.9500 .
N13 C16 1.361(2) .
N13 C17 1.377(2) .
N13 C19 1.470(2) .
C13 H13 0.9500 .
N14 C16 1.359(2) .
N14 C18 1.385(2) .
N14 C20 1.463(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C17 C18 1.345(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Fe21 C32 1.717(2) .
Fe21 C31 1.728(2) .
Fe21 C24 2.0806(19) .
Fe21 C23 2.1062(19) .
Fe21 C25 2.1134(19) .
Fe21 C22 2.118(2) .
Fe21 C21 2.128(2) .
C21 C25 1.417(3) .
C21 C22 1.435(3) .
C21 C26 1.504(3) .
C22 C23 1.420(3) .
C22 C27 1.509(3) .
C23 C24 1.434(2) .
C23 C28 1.509(3) .
C24 C25 1.448(3) .
C24 C29 1.503(3) .
C25 C30 1.505(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O31 C31 1.186(2) .
O32 C32 1.191(2) .
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
C3 Si1 C1 C2 -146.8(2) . . . .
C5 Si1 C1 C2 -24.8(3) . . . .
C4 Si1 C1 C2 94.7(2) . . . .
C3 Si1 C1 B1 71.3(2) . . . .
C5 Si1 C1 B1 -166.6(2) . . . .
C4 Si1 C1 B1 -47.1(3) . . . .
C2 C1 B1 C16 99.37(19) . . . .
Si1 C1 B1 C16 -104.6(2) . . . .
C2 C1 B1 C11 -110.99(17) . . . .
Si1 C1 B1 C11 45.1(3) . . . .
Si1 C1 B1 C2 156.1(3) . . . .
Si1 C1 C2 B1 -158.2(2) . . . .
B1 C1 C2 Si2 -174.6(2) . . . .
Si1 C1 C2 Si2 27.2(4) . . . .
C16 B1 C2 C1 -111.04(17) . . . .
C11 B1 C2 C1 98.08(18) . . . .
C16 B1 C2 Si2 62.2(3) . . . .
C11 B1 C2 Si2 -88.7(3) . . . .
C1 B1 C2 Si2 173.3(3) . . . .
C8 Si2 C2 C1 -61.3(2) . . . .
C7 Si2 C2 C1 58.5(2) . . . .
C6 Si2 C2 C1 177.4(2) . . . .
C8 Si2 C2 B1 128.9(3) . . . .
C7 Si2 C2 B1 -111.3(3) . . . .
C6 Si2 C2 B1 7.5(3) . . . .
C12 N11 C11 N12 0.69(18) . . . .
C14 N11 C11 N12 -179.75(15) . . . .
C12 N11 C11 B1 -174.27(16) . . . .
C14 N11 C11 B1 5.3(3) . . . .
C16 B1 C11 N11 -141.46(17) . . . .
C2 B1 C11 N11 10.4(3) . . . .
C1 B1 C11 N11 66.1(2) . . . .
C16 B1 C11 N12 44.6(2) . . . .
C2 B1 C11 N12 -163.56(16) . . . .
C1 B1 C11 N12 -107.81(19) . . . .
N11 C11 N12 C13 -0.31(18) . . . .
B1 C11 N12 C13 174.83(15) . . . .
N11 C11 N12 C15 -178.04(15) . . . .
B1 C11 N12 C15 -2.9(3) . . . .
C11 N11 C12 C13 -0.8(2) . . . .
C14 N11 C12 C13 179.61(16) . . . .
N11 C12 C13 N12 0.6(2) . . . .
C11 N12 C13 C12 -0.2(2) . . . .
C15 N12 C13 C12 177.59(16) . . . .
C18 N14 C16 N13 -0.4(2) . . . .
C20 N14 C16 N13 -179.19(18) . . . .
C18 N14 C16 B1 -178.68(17) . . . .
C20 N14 C16 B1 2.5(3) . . . .
C17 N13 C16 N14 0.75(19) . . . .
C19 N13 C16 N14 -176.60(16) . . . .
C17 N13 C16 B1 179.11(16) . . . .
C19 N13 C16 B1 1.8(3) . . . .
C11 B1 C16 N14 -140.43(18) . . . .
C2 B1 C16 N14 66.3(2) . . . .
C1 B1 C16 N14 9.8(3) . . . .
C11 B1 C16 N13 41.6(2) . . . .
C2 B1 C16 N13 -111.62(19) . . . .
C1 B1 C16 N13 -168.10(16) . . . .
C16 N13 C17 C18 -0.8(2) . . . .
C19 N13 C17 C18 176.56(17) . . . .
N13 C17 C18 N14 0.6(2) . . . .
C16 N14 C18 C17 -0.1(2) . . . .
C20 N14 C18 C17 178.74(18) . . . .
C25 C21 C22 C23 0.1(2) . . . .
C26 C21 C22 C23 176.52(17) . . . .
Fe21 C21 C22 C23 -59.67(12) . . . .
C25 C21 C22 C27 -175.52(17) . . . .
C26 C21 C22 C27 0.9(3) . . . .
Fe21 C21 C22 C27 124.70(18) . . . .
C25 C21 C22 Fe21 59.78(13) . . . .
C26 C21 C22 Fe21 -123.81(19) . . . .
C21 C22 C23 C24 0.5(2) . . . .
C27 C22 C23 C24 176.17(17) . . . .
Fe21 C22 C23 C24 -59.57(12) . . . .
C21 C22 C23 C28 -175.62(17) . . . .
C27 C22 C23 C28 0.0(3) . . . .
Fe21 C22 C23 C28 124.26(18) . . . .
C21 C22 C23 Fe21 60.11(13) . . . .
C27 C22 C23 Fe21 -124.26(18) . . . .
C22 C23 C24 C25 -0.99(19) . . . .
C28 C23 C24 C25 175.09(17) . . . .
Fe21 C23 C24 C25 -61.69(13) . . . .
C22 C23 C24 C29 -179.05(17) . . . .
C28 C23 C24 C29 -3.0(3) . . . .
Fe21 C23 C24 C29 120.24(19) . . . .
C22 C23 C24 Fe21 60.70(12) . . . .
C28 C23 C24 Fe21 -123.22(18) . . . .
C22 C21 C25 C24 -0.7(2) . . . .
C26 C21 C25 C24 -176.99(18) . . . .
Fe21 C21 C25 C24 59.02(13) . . . .
C22 C21 C25 C30 173.85(19) . . . .
C26 C21 C25 C30 -2.4(3) . . . .
Fe21 C21 C25 C30 -126.4(2) . . . .
C22 C21 C25 Fe21 -59.74(13) . . . .
C26 C21 C25 Fe21 124.0(2) . . . .
C23 C24 C25 C21 1.1(2) . . . .
C29 C24 C25 C21 179.16(17) . . . .
Fe21 C24 C25 C21 -60.57(13) . . . .
C23 C24 C25 C30 -173.57(19) . . . .
C29 C24 C25 C30 4.5(3) . . . .
Fe21 C24 C25 C30 124.8(2) . . . .
C23 C24 C25 Fe21 61.63(12) . . . .
C29 C24 C25 Fe21 -120.27(18) . . . .
