#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:27:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178565 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/74/4067423.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_4067423
loop_
_publ_author_name
'Carver, Colin T.'
'Williams, Bryan N.'
'Ogilby, Kevin R.'
'Diaconescu, Paula L.'
_publ_section_title
;
 Coupling of Aromatic N-Heterocycles Mediated by Group 3 Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              835
_journal_paper_doi               10.1021/om900943m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C52 H86 Fe2 N8 Sc2 Si4'
_chemical_formula_sum            'C52 H86 Fe2 N8 Sc2 Si4'
_chemical_formula_weight         1137.27
_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                108.410(3)
_cell_angle_beta                 111.857(2)
_cell_angle_gamma                96.849(3)
_cell_formula_units_Z            1
_cell_length_a                   10.821(2)
_cell_length_b                   12.104(4)
_cell_length_c                   13.158(2)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      4.02
_cell_volume                     1461.7(6)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12932
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.2529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4808
_reflns_number_total             7005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900943m_si_003.cif
_cod_data_source_block           '[2-im]2'
_cod_database_code               4067423
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
Fe1 Fe -0.00928(4) 0.89243(4) 0.20747(3) 0.02505(12) Uani 1 1 d .
Sc1 Sc 0.30713(5) 0.97347(4) 0.35439(4) 0.01726(12) Uani 1 1 d .
Si2 Si 0.28537(7) 1.28408(6) 0.42641(6) 0.01950(16) Uani 1 1 d .
Si1 Si 0.34254(8) 0.73461(7) 0.13516(7) 0.02288(17) Uani 1 1 d .
N1 N 0.2621(2) 0.83464(19) 0.19418(18) 0.0212(5) Uani 1 1 d .
N4 N 0.5633(2) 1.11948(19) 0.33509(19) 0.0208(5) Uani 1 1 d .
C17 C 0.2427(3) 0.8393(2) 0.5110(2) 0.0230(6) Uani 1 1 d .
H17C H 0.145(3) 0.803(3) 0.449(3) 0.034 Uiso 1 1 d .
C7 C 0.0314(3) 1.0018(2) 0.3789(2) 0.0200(5) Uani 1 1 d .
H7A H 0.0806 0.9860 0.4518 0.024 Uiso 1 1 calc R
C6 C 0.0957(3) 1.0705(2) 0.3317(2) 0.0191(5) Uani 1 1 d .
C8 C -0.1128(3) 0.9582(2) 0.3041(2) 0.0245(6) Uani 1 1 d .
H8A H -0.1826 0.9089 0.3166 0.029 Uiso 1 1 calc R
C2 C 0.0410(3) 0.7286(3) 0.1888(3) 0.0362(7) Uani 1 1 d .
H2A H 0.0825 0.7006 0.2546 0.043 Uiso 1 1 calc R
C20 C 0.4645(3) 1.1179(3) 0.2231(3) 0.0338(7) Uani 1 1 d .
H20A H 0.3724 1.0707 0.2027 0.051 Uiso 1 1 calc R
H20B H 0.4924 1.0812 0.1601 0.051 Uiso 1 1 calc R
H20C H 0.4623 1.2009 0.2312 0.051 Uiso 1 1 calc R
C11 C 0.5325(3) 0.8064(3) 0.2195(3) 0.0306(7) Uani 1 1 d .
H11A H 0.5606 0.8250 0.3043 0.046 Uiso 1 1 calc R
H11B H 0.5549 0.8811 0.2081 0.046 Uiso 1 1 calc R
H11C H 0.5817 0.7506 0.1904 0.046 Uiso 1 1 calc R
C13 C 0.2947(3) 0.6988(3) -0.0291(3) 0.0313(7) Uani 1 1 d .
C9 C -0.1409(3) 0.9993(3) 0.2103(3) 0.0284(6) Uani 1 1 d .
H9A H -0.2341 0.9837 0.1448 0.034 Uiso 1 1 calc R
C12 C 0.2981(3) 0.5864(3) 0.1481(3) 0.0385(8) Uani 1 1 d .
H12A H 0.3228 0.6004 0.2316 0.058 Uiso 1 1 calc R
H12B H 0.3497 0.5333 0.1188 0.058 Uiso 1 1 calc R
H12C H 0.1987 0.5480 0.1005 0.058 Uiso 1 1 calc R
C10 C -0.0140(3) 1.0649(3) 0.2246(3) 0.0290(6) Uani 1 1 d .
H10A H -0.0027 1.1030 0.1702 0.035 Uiso 1 1 calc R
C1 C 0.1170(3) 0.7974(3) 0.1489(2) 0.0284(6) Uani 1 1 d .
C21 C 0.7013(3) 1.1771(2) 0.3866(3) 0.0242(6) Uani 1 1 d .
C15 C 0.1470(3) 0.6188(3) -0.1094(3) 0.0410(8) Uani 1 1 d .
H15A H 0.1267 0.6020 -0.1926 0.062 Uiso 1 1 calc R
H15B H 0.0821 0.6604 -0.0889 0.062 Uiso 1 1 calc R
H15C H 0.1375 0.5425 -0.0980 0.062 Uiso 1 1 calc R
C5 C 0.0164(3) 0.8212(3) 0.0580(3) 0.0415(8) Uani 1 1 d .
H5A H 0.0365 0.8671 0.0121 0.050 Uiso 1 1 calc R
C4 C -0.1172(3) 0.7646(3) 0.0394(3) 0.0453(9) Uani 1 1 d .
H4A H -0.2069 0.7642 -0.0214 0.054 Uiso 1 1 calc R
C3 C -0.1022(3) 0.7103(3) 0.1213(3) 0.0474(9) Uani 1 1 d .
H3A H -0.1791 0.6650 0.1296 0.057 Uiso 1 1 calc R
C16 C 0.3951(4) 0.6322(3) -0.0647(3) 0.0497(9) Uani 1 1 d .
H16A H 0.3676 0.6095 -0.1500 0.075 Uiso 1 1 calc R
H16B H 0.3920 0.5593 -0.0472 0.075 Uiso 1 1 calc R
H16C H 0.4893 0.6857 -0.0194 0.075 Uiso 1 1 calc R
C14 C 0.3092(4) 0.8166(3) -0.0513(3) 0.0451(9) Uani 1 1 d .
H14A H 0.2808 0.7967 -0.1363 0.068 Uiso 1 1 calc R
H14B H 0.4057 0.8652 -0.0061 0.068 Uiso 1 1 calc R
H14C H 0.2502 0.8628 -0.0255 0.068 Uiso 1 1 calc R
N3 N 0.3454(2) 0.90796(18) 0.49900(18) 0.0194(5) Uani 1 1 d .
C18 C 0.5325(3) 1.0667(2) 0.4044(2) 0.0183(5) Uani 1 1 d .
N2 N 0.2373(2) 1.12839(18) 0.38291(19) 0.0196(5) Uani 1 1 d .
C23 C 0.4765(3) 1.3375(2) 0.5179(3) 0.0262(6) Uani 1 1 d .
H23A H 0.5227 1.3122 0.4664 0.039 Uiso 1 1 calc R
H23B H 0.5026 1.3024 0.5781 0.039 Uiso 1 1 calc R
H23C H 0.5046 1.4258 0.5573 0.039 Uiso 1 1 calc R
C24 C 0.1992(3) 1.3658(2) 0.5195(2) 0.0236(6) Uani 1 1 d .
C22 C 0.2398(3) 1.3303(3) 0.2961(3) 0.0333(7) Uani 1 1 d .
H22A H 0.2854 1.2934 0.2474 0.050 Uiso 1 1 calc R
H22B H 0.2708 1.4185 0.3250 0.050 Uiso 1 1 calc R
H22C H 0.1394 1.3030 0.2479 0.050 Uiso 1 1 calc R
C26 C 0.2584(3) 1.5025(2) 0.5665(3) 0.0340(7) Uani 1 1 d .
H26A H 0.2153 1.5438 0.6156 0.051 Uiso 1 1 calc R
H26B H 0.2392 1.5274 0.4994 0.051 Uiso 1 1 calc R
H26C H 0.3585 1.5240 0.6145 0.051 Uiso 1 1 calc R
C25 C 0.0421(3) 1.3364(3) 0.4483(3) 0.0416(8) Uani 1 1 d .
H25A H 0.0038 1.3847 0.4980 0.062 Uiso 1 1 calc R
H25B H 0.0006 1.2503 0.4237 0.062 Uiso 1 1 calc R
H25C H 0.0217 1.3554 0.3776 0.062 Uiso 1 1 calc R
C27 C 0.2281(4) 1.3310(3) 0.6269(3) 0.0434(9) Uani 1 1 d .
H27A H 0.1831 1.3730 0.6737 0.065 Uiso 1 1 calc R
H27B H 0.3280 1.3542 0.6764 0.065 Uiso 1 1 calc R
H27C H 0.1915 1.2434 0.5991 0.065 Uiso 1 1 calc R
H21 H 0.741(3) 1.218(2) 0.350(2) 0.025(7) Uiso 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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
C5 Fe1 C4 41.00(13) .
C5 Fe1 C8 155.88(12) .
C4 Fe1 C8 119.30(12) .
C5 Fe1 C9 119.19(13) .
C4 Fe1 C9 100.26(13) .
C8 Fe1 C9 40.72(10) .
C5 Fe1 C10 104.54(14) .
C4 Fe1 C10 115.18(14) .
C8 Fe1 C10 68.60(11) .
C9 Fe1 C10 40.68(11) .
C5 Fe1 C3 68.43(15) .
C4 Fe1 C3 40.15(14) .
C8 Fe1 C3 105.23(12) .
C9 Fe1 C3 115.21(13) .
C10 Fe1 C3 149.64(14) .
C5 Fe1 C7 160.22(12) .
C4 Fe1 C7 158.74(12) .
C8 Fe1 C7 40.47(10) .
C9 Fe1 C7 67.95(11) .
C10 Fe1 C7 68.07(11) .
C3 Fe1 C7 127.34(13) .
C5 Fe1 C2 67.79(14) .
C4 Fe1 C2 67.28(14) .
C8 Fe1 C2 123.18(12) .
C9 Fe1 C2 153.08(11) .
C10 Fe1 C2 166.08(12) .
C3 Fe1 C2 40.11(13) .
C7 Fe1 C2 115.06(12) .
C5 Fe1 C1 40.37(12) .
C4 Fe1 C1 68.05(12) .
C8 Fe1 C1 160.79(11) .
C9 Fe1 C1 158.47(12) .
C10 Fe1 C1 126.40(12) .
C3 Fe1 C1 68.16(12) .
C7 Fe1 C1 128.55(10) .
C2 Fe1 C1 40.40(11) .
C5 Fe1 C6 122.24(12) .
C4 Fe1 C6 153.28(14) .
C8 Fe1 C6 68.46(10) .
C9 Fe1 C6 68.34(11) .
C10 Fe1 C6 40.70(10) .
C3 Fe1 C6 166.56(13) .
C7 Fe1 C6 40.40(9) .
C2 Fe1 C6 132.65(11) .
C1 Fe1 C6 113.73(10) .
C5 Fe1 Sc1 89.38(9) .
C4 Fe1 Sc1 126.58(9) .
C8 Fe1 Sc1 113.34(8) .
C9 Fe1 Sc1 126.35(8) .
C10 Fe1 Sc1 91.22(8) .
C3 Fe1 Sc1 117.47(10) .
C7 Fe1 Sc1 72.88(7) .
C2 Fe1 Sc1 77.42(9) .
C1 Fe1 Sc1 59.14(8) .
C6 Fe1 Sc1 58.06(7) .
N1 Sc1 N2 128.58(9) .
N1 Sc1 N3 111.68(8) .
N2 Sc1 N3 113.16(8) .
N1 Sc1 C18 99.40(9) .
N2 Sc1 C18 97.21(9) .
N3 Sc1 C18 99.02(8) .
N1 Sc1 C6 109.56(8) .
N2 Sc1 C6 31.59(8) .
N3 Sc1 C6 108.27(8) .
C18 Sc1 C6 128.17(8) .
N1 Sc1 C1 31.10(8) .
N2 Sc1 C1 108.79(9) .
N3 Sc1 C1 108.85(9) .
C18 Sc1 C1 129.28(9) .
C6 Sc1 C1 82.05(8) .
N1 Sc1 Fe1 72.43(6) .
N2 Sc1 Fe1 72.81(6) .
N3 Sc1 Fe1 105.06(6) .
C18 Sc1 Fe1 155.91(6) .
C6 Sc1 Fe1 42.15(6) .
C1 Sc1 Fe1 41.84(6) .
N2 Si2 C23 107.44(11) .
N2 Si2 C22 112.47(12) .
C23 Si2 C22 109.05(14) .
N2 Si2 C24 112.72(11) .
C23 Si2 C24 108.61(13) .
C22 Si2 C24 106.47(13) .
N1 Si1 C11 107.21(12) .
N1 Si1 C12 111.13(13) .
C11 Si1 C12 110.34(14) .
N1 Si1 C13 113.95(12) .
C11 Si1 C13 107.45(14) .
C12 Si1 C13 106.70(14) .
C1 N1 Si1 117.81(17) .
C1 N1 Sc1 99.46(15) .
Si1 N1 Sc1 138.24(12) .
C21 N4 C18 110.8(2) .
C21 N4 C20 123.4(2) .
C18 N4 C20 125.7(2) .
C21 C17 N3 109.4(2) 2_676
C21 C17 H17C 126.3(17) 2_676
N3 C17 H17C 124.1(17) .
C8 C7 C6 109.0(2) .
C8 C7 Fe1 68.53(15) .
C6 C7 Fe1 71.09(14) .
C8 C7 H7A 125.5 .
C6 C7 H7A 125.5 .
Fe1 C7 H7A 125.5 .
N2 C6 C7 125.0(2) .
N2 C6 C10 129.2(2) .
C7 C6 C10 105.8(2) .
N2 C6 Fe1 128.22(18) .
C7 C6 Fe1 68.51(14) .
C10 C6 Fe1 67.25(15) .
N2 C6 Sc1 50.97(12) .
C7 C6 Sc1 96.65(15) .
C10 C6 Sc1 128.63(19) .
Fe1 C6 Sc1 79.79(8) .
C9 C8 C7 108.0(2) .
C9 C8 Fe1 69.75(16) .
C7 C8 Fe1 71.01(15) .
C9 C8 H8A 126.0 .
C7 C8 H8A 126.0 .
Fe1 C8 H8A 126.0 .
C3 C2 C1 108.6(3) .
C3 C2 Fe1 68.71(19) .
C1 C2 Fe1 70.21(17) .
C3 C2 H2A 125.7 .
C1 C2 H2A 125.7 .
Fe1 C2 H2A 125.7 .
N4 C20 H20A 109.5 .
N4 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
N4 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
Si1 C11 H11A 109.5 .
Si1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
Si1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C15 C13 C14 108.8(3) .
C15 C13 C16 108.6(3) .
C14 C13 C16 107.7(3) .
C15 C13 Si1 112.0(2) .
C14 C13 Si1 110.4(2) .
C16 C13 Si1 109.2(2) .
C10 C9 C8 108.2(2) .
C10 C9 Fe1 69.66(16) .
C8 C9 Fe1 69.53(15) .
C10 C9 H9A 125.9 .
C8 C9 H9A 125.9 .
Fe1 C9 H9A 125.9 .
Si1 C12 H12A 109.5 .
Si1 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
Si1 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C9 C10 C6 109.0(2) .
C9 C10 Fe1 69.66(16) .
C6 C10 Fe1 72.05(15) .
C9 C10 H10A 125.5 .
C6 C10 H10A 125.5 .
Fe1 C10 H10A 125.5 .
N1 C1 C5 127.9(3) .
N1 C1 C2 126.0(3) .
C5 C1 C2 106.1(3) .
N1 C1 Fe1 127.15(18) .
C5 C1 Fe1 67.04(16) .
C2 C1 Fe1 69.39(16) .
N1 C1 Sc1 49.45(12) .
C5 C1 Sc1 122.9(2) .
C2 C1 Sc1 102.61(18) .
Fe1 C1 Sc1 79.03(8) .
C17 C21 N4 106.0(2) 2_676
C17 C21 H21 131.9(17) 2_676
N4 C21 H21 122.1(17) .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C4 C5 C1 108.8(3) .
C4 C5 Fe1 69.99(17) .
C1 C5 Fe1 72.59(17) .
C4 C5 H5A 125.6 .
C1 C5 H5A 125.6 .
Fe1 C5 H5A 125.6 .
C3 C4 C5 108.4(3) .
C3 C4 Fe1 70.57(18) .
C5 C4 Fe1 69.02(17) .
C3 C4 H4A 125.8 .
C5 C4 H4A 125.8 .
Fe1 C4 H4A 125.8 .
C4 C3 C2 108.0(3) .
C4 C3 Fe1 69.28(19) .
C2 C3 Fe1 71.18(17) .
C4 C3 H3A 126.0 .
C2 C3 H3A 126.0 .
Fe1 C3 H3A 126.0 .
C13 C16 H16A 109.5 .
C13 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C13 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C18 N3 C17 107.9(2) 2_676
C18 N3 Sc1 127.57(16) 2_676
C17 N3 Sc1 124.35(17) .
N3 C18 N4 105.9(2) 2_676
N3 C18 Sc1 132.85(17) 2_676
N4 C18 Sc1 121.07(17) .
C6 N2 Si2 117.63(17) .
C6 N2 Sc1 97.44(15) .
Si2 N2 Sc1 144.33(12) .
Si2 C23 H23A 109.5 .
Si2 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
Si2 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C26 C24 C27 107.8(2) .
C26 C24 C25 107.8(2) .
C27 C24 C25 108.4(2) .
C26 C24 Si2 109.90(18) .
C27 C24 Si2 110.17(18) .
C25 C24 Si2 112.6(2) .
Si2 C22 H22A 109.5 .
Si2 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
Si2 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C27 H27A 109.5 .
C24 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C24 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C5 2.020(3) .
Fe1 C4 2.033(3) .
Fe1 C8 2.034(3) .
Fe1 C9 2.037(3) .
Fe1 C10 2.037(3) .
Fe1 C3 2.050(3) .
Fe1 C7 2.067(3) .
Fe1 C2 2.083(3) .
Fe1 C1 2.094(3) .
Fe1 C6 2.101(3) .
Fe1 Sc1 3.0816(8) .
Sc1 N1 2.075(2) .
Sc1 N2 2.082(2) .
Sc1 N3 2.206(2) .
Sc1 C18 2.310(3) .
Sc1 C6 2.657(3) .
Sc1 C1 2.694(3) .
Si2 N2 1.736(2) .
Si2 C23 1.865(3) .
Si2 C22 1.881(3) .
Si2 C24 1.911(3) .
Si1 N1 1.728(2) .
Si1 C11 1.865(3) .
Si1 C12 1.878(3) .
Si1 C13 1.910(3) .
N1 C1 1.411(3) .
N4 C21 1.369(3) .
N4 C18 1.376(3) .
N4 C20 1.455(3) .
C17 C21 1.346(4) 2_676
C17 N3 1.394(3) .
C17 H17C 1.00(3) .
C7 C8 1.419(4) .
C7 C6 1.440(3) .
C7 H7A 1.0000 .
C6 N2 1.404(3) .
C6 C10 1.440(4) .
C8 C9 1.417(4) .
C8 H8A 1.0000 .
C2 C3 1.418(5) .
C2 C1 1.442(4) .
C2 H2A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C13 C15 1.528(4) .
C13 C14 1.546(4) .
C13 C16 1.549(4) .
C9 C10 1.416(4) .
C9 H9A 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C10 H10A 1.0000 .
C1 C5 1.421(4) .
C21 C17 1.346(4) 2_676
C21 H21 0.95(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C5 C4 1.419(4) .
C5 H5A 1.0000 .
C4 C3 1.402(5) .
C4 H4A 1.0000 .
C3 H3A 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N3 C18 1.364(3) 2_676
C18 N3 1.364(3) 2_676
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.529(4) .
C24 C27 1.533(4) .
C24 C25 1.534(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
