#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:24:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178606 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/17/4071730.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_4071730
loop_
_publ_author_name
'Schachner, Jörg A.'
'Lund, Clinton L.'
'Burgess, Ian J.'
'Quail, J. Wilson'
'Schatte, Gabriele'
'Müller, Jens'
_publ_section_title
;
 The Dynamic Indium-Bridged [1.1]Ferrocenophane [(Me2Ntsi)In(C5H4)2Fe]2
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4703
_journal_paper_doi               10.1021/om800342e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C42 H76 Fe2 In2 N2 Si6'
_chemical_formula_sum            'C42 H76 Fe2 In2 N2 Si6'
_chemical_formula_weight         1118.93
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1413(4)
_cell_length_b                   9.5085(3)
_cell_length_c                   16.7639(5)
_cell_measurement_reflns_used    6566
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.989
_cell_volume                     2530.62(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40374
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Shelxtl 6.10 (Bruker-AXS, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+5.1350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                3917
_reflns_number_total             5170
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om800342e-file001.cif
_cod_data_source_block           3
_cod_original_cell_volume        2530.62(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4071730
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.166835(18) -0.01989(3) 0.04013(2) 0.01653(10) Uani 1 1 d .
Fe1 Fe -0.02517(4) 0.18421(7) -0.13350(4) 0.01603(15) Uani 1 1 d .
Si1 Si 0.34020(7) 0.03595(14) 0.05159(8) 0.0200(3) Uani 1 1 d .
Si2 Si 0.27481(8) 0.28842(15) 0.13102(9) 0.0251(3) Uani 1 1 d .
Si3 Si 0.33451(7) 0.01787(15) 0.23835(8) 0.0215(3) Uani 1 1 d .
N1 N 0.2752(2) -0.1070(4) -0.0084(2) 0.0206(8) Uani 1 1 d .
C1 C 0.0802(3) 0.0546(5) -0.0844(3) 0.0208(10) Uani 1 1 d .
C2 C 0.0900(3) 0.1588(5) -0.1416(3) 0.0216(10) Uani 1 1 d .
H2 H 0.1337 0.2271 -0.1265 0.026 Uiso 1 1 calc R
C3 C 0.0250(3) 0.1451(5) -0.2240(3) 0.0242(11) Uani 1 1 d .
H3 H 0.0179 0.2018 -0.2729 0.029 Uiso 1 1 calc R
C4 C -0.0272(3) 0.0325(5) -0.2206(3) 0.0243(10) Uani 1 1 d .
H4 H -0.0758 -0.0002 -0.2667 0.029 Uiso 1 1 calc R
C5 C 0.0061(3) -0.0231(5) -0.1359(3) 0.0213(10) Uani 1 1 d .
H5 H -0.0171 -0.1000 -0.1161 0.026 Uiso 1 1 calc R
C6 C 0.0481(3) -0.2843(5) 0.0355(3) 0.0197(10) Uani 1 1 d .
H6 H 0.0173 -0.2742 -0.0247 0.024 Uiso 1 1 calc R
C7 C 0.0305(3) -0.3838(5) 0.0896(3) 0.0223(10) Uani 1 1 d .
H7 H -0.0141 -0.4503 0.0722 0.027 Uiso 1 1 calc R
C8 C 0.0915(3) -0.3660(5) 0.1742(3) 0.0201(10) Uani 1 1 d .
H8 H 0.0950 -0.4187 0.2236 0.024 Uiso 1 1 calc R
C9 C 0.1464(3) -0.2548(5) 0.1718(3) 0.0195(10) Uani 1 1 d .
H9 H 0.1932 -0.2217 0.2198 0.023 Uiso 1 1 calc R
C10 C 0.1201(3) -0.2009(5) 0.0862(3) 0.0208(10) Uani 1 1 d .
C11 C 0.2878(3) 0.0921(5) 0.1257(3) 0.0177(9) Uani 1 1 d .
C12 C 0.2502(3) -0.1098(6) -0.1028(3) 0.0334(13) Uani 1 1 d .
H12A H 0.2277 -0.0177 -0.1268 0.040 Uiso 1 1 calc R
H12B H 0.2068 -0.1818 -0.1275 0.040 Uiso 1 1 calc R
H12C H 0.2994 -0.1319 -0.1169 0.040 Uiso 1 1 calc R
C13 C 0.3002(3) -0.2499(5) 0.0253(4) 0.0330(12) Uani 1 1 d .
H13A H 0.3157 -0.2500 0.0879 0.040 Uiso 1 1 calc R
H13B H 0.3485 -0.2803 0.0119 0.040 Uiso 1 1 calc R
H13C H 0.2530 -0.3146 -0.0015 0.040 Uiso 1 1 calc R
C14 C 0.3385(3) 0.1685(6) -0.0308(3) 0.0327(12) Uani 1 1 d .
H14A H 0.3606 0.1261 -0.0713 0.039 Uiso 1 1 calc R
H14B H 0.3735 0.2492 -0.0024 0.039 Uiso 1 1 calc R
H14C H 0.2805 0.2000 -0.0622 0.039 Uiso 1 1 calc R
C15 C 0.4525(3) -0.0225(6) 0.1003(4) 0.0353(13) Uani 1 1 d .
H15A H 0.4578 -0.0984 0.1415 0.042 Uiso 1 1 calc R
H15B H 0.4880 0.0569 0.1301 0.042 Uiso 1 1 calc R
H15C H 0.4705 -0.0565 0.0547 0.042 Uiso 1 1 calc R
C16 C 0.1980(3) 0.3714(5) 0.0308(3) 0.0314(12) Uani 1 1 d .
H16A H 0.1848 0.4669 0.0438 0.038 Uiso 1 1 calc R
H16B H 0.1462 0.3153 0.0093 0.038 Uiso 1 1 calc R
H16C H 0.2227 0.3755 -0.0132 0.038 Uiso 1 1 calc R
C17 C 0.3770(3) 0.3871(6) 0.1549(4) 0.0439(15) Uani 1 1 d .
H17A H 0.3793 0.4676 0.1922 0.053 Uiso 1 1 calc R
H17B H 0.3801 0.4205 0.1008 0.053 Uiso 1 1 calc R
H17C H 0.4246 0.3242 0.1840 0.053 Uiso 1 1 calc R
C18 C 0.2349(4) 0.3439(7) 0.2149(4) 0.0544(18) Uani 1 1 d .
H18A H 0.2260 0.4458 0.2116 0.065 Uiso 1 1 calc R
H18B H 0.2763 0.3190 0.2719 0.065 Uiso 1 1 calc R
H18C H 0.1816 0.2960 0.2054 0.065 Uiso 1 1 calc R
C19 C 0.2610(3) 0.0281(6) 0.2975(3) 0.0330(12) Uani 1 1 d .
H19A H 0.2727 -0.0498 0.3386 0.040 Uiso 1 1 calc R
H19B H 0.2027 0.0218 0.2562 0.040 Uiso 1 1 calc R
H19C H 0.2693 0.1177 0.3285 0.040 Uiso 1 1 calc R
C20 C 0.4327(3) 0.1161(6) 0.3066(3) 0.0329(12) Uani 1 1 d .
H20A H 0.4574 0.0715 0.3634 0.040 Uiso 1 1 calc R
H20B H 0.4183 0.2139 0.3134 0.040 Uiso 1 1 calc R
H20C H 0.4736 0.1139 0.2785 0.040 Uiso 1 1 calc R
C21 C 0.3686(3) -0.1715(6) 0.2498(3) 0.0318(12) Uani 1 1 d .
H21A H 0.3956 -0.1952 0.3110 0.038 Uiso 1 1 calc R
H21B H 0.4086 -0.1861 0.2216 0.038 Uiso 1 1 calc R
H21C H 0.3193 -0.2319 0.2228 0.038 Uiso 1 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
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
C10 In1 C1 113.07(17) . .
C10 In1 C11 121.09(17) . .
C1 In1 C11 125.39(17) . .
C10 In1 N1 106.29(15) . .
C1 In1 N1 96.96(14) . .
C11 In1 N1 75.09(14) . .
C10 In1 Si1 128.28(12) . .
C1 In1 Si1 108.08(12) . .
C11 In1 Si1 39.15(11) . .
N1 In1 Si1 37.58(9) . .
C8 Fe1 C3 104.09(19) 3 .
C8 Fe1 C9 40.92(17) 3 3
C3 Fe1 C9 119.36(19) . 3
C8 Fe1 C2 120.54(18) 3 .
C3 Fe1 C2 40.56(18) . .
C9 Fe1 C2 155.71(18) 3 .
C8 Fe1 C4 120.12(19) 3 .
C3 Fe1 C4 40.40(19) . .
C9 Fe1 C4 105.43(19) 3 .
C2 Fe1 C4 68.01(19) . .
C8 Fe1 C5 157.88(18) 3 .
C3 Fe1 C5 67.86(19) . .
C9 Fe1 C5 123.55(18) 3 .
C2 Fe1 C5 67.57(19) . .
C4 Fe1 C5 40.56(18) . .
C8 Fe1 C7 40.64(18) 3 3
C3 Fe1 C7 121.61(19) . 3
C9 Fe1 C7 68.37(18) 3 3
C2 Fe1 C7 107.95(19) . 3
C4 Fe1 C7 156.80(19) . 3
C5 Fe1 C7 161.05(18) . 3
C8 Fe1 C6 68.04(18) 3 3
C3 Fe1 C6 159.63(19) . 3
C9 Fe1 C6 67.79(18) 3 3
C2 Fe1 C6 125.94(18) . 3
C4 Fe1 C6 159.85(19) . 3
C5 Fe1 C6 126.18(19) . 3
C7 Fe1 C6 40.39(18) 3 3
C8 Fe1 C10 69.13(18) 3 3
C3 Fe1 C10 155.86(19) . 3
C9 Fe1 C10 40.62(18) 3 3
C2 Fe1 C10 162.61(19) . 3
C4 Fe1 C10 121.63(19) . 3
C5 Fe1 C10 109.33(18) . 3
C7 Fe1 C10 69.09(18) 3 3
C6 Fe1 C10 40.94(17) 3 3
C8 Fe1 C1 157.59(18) 3 .
C3 Fe1 C1 68.91(18) . .
C9 Fe1 C1 161.12(18) 3 .
C2 Fe1 C1 40.62(18) . .
C4 Fe1 C1 69.11(18) . .
C5 Fe1 C1 40.85(17) . .
C7 Fe1 C1 123.71(18) 3 .
C6 Fe1 C1 110.82(18) 3 .
C10 Fe1 C1 125.75(18) 3 .
N1 Si1 C14 105.2(2) . .
N1 Si1 C11 103.64(18) . .
C14 Si1 C11 115.1(2) . .
N1 Si1 C15 109.7(2) . .
C14 Si1 C15 104.5(2) . .
C11 Si1 C15 118.0(2) . .
N1 Si1 In1 55.50(11) . .
C14 Si1 In1 109.85(16) . .
C11 Si1 In1 50.89(13) . .
C15 Si1 In1 145.12(18) . .
C18 Si2 C16 103.0(3) . .
C18 Si2 C11 113.6(3) . .
C16 Si2 C11 115.5(2) . .
C18 Si2 C17 106.0(3) . .
C16 Si2 C17 105.2(3) . .
C11 Si2 C17 112.6(2) . .
C19 Si3 C21 103.9(2) . .
C19 Si3 C11 113.2(2) . .
C21 Si3 C11 117.3(2) . .
C19 Si3 C20 106.1(2) . .
C21 Si3 C20 103.9(2) . .
C11 Si3 C20 111.5(2) . .
C13 N1 C12 108.6(4) . .
C13 N1 Si1 116.9(3) . .
C12 N1 Si1 118.7(3) . .
C13 N1 In1 109.5(3) . .
C12 N1 In1 114.5(3) . .
Si1 N1 In1 86.92(15) . .
C2 C1 C5 104.6(4) . .
C2 C1 Fe1 68.2(2) . .
C5 C1 Fe1 68.2(2) . .
C2 C1 In1 131.2(3) . .
C5 C1 In1 122.5(3) . .
Fe1 C1 In1 138.5(2) . .
C3 C2 C1 110.0(4) . .
C3 C2 Fe1 69.6(2) . .
C1 C2 Fe1 71.2(2) . .
C3 C2 H2 125.0 . .
C1 C2 H2 125.0 . .
Fe1 C2 H2 125.8 . .
C4 C3 C2 108.0(4) . .
C4 C3 Fe1 69.9(3) . .
C2 C3 Fe1 69.8(3) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
Fe1 C3 H3 125.8 . .
C3 C4 C5 107.5(4) . .
C3 C4 Fe1 69.7(3) . .
C5 C4 Fe1 69.8(3) . .
C3 C4 H4 126.2 . .
C5 C4 H4 126.2 . .
Fe1 C4 H4 125.9 . .
C4 C5 C1 109.9(4) . .
C4 C5 Fe1 69.6(3) . .
C1 C5 Fe1 70.9(3) . .
C4 C5 H5 125.1 . .
C1 C5 H5 125.1 . .
Fe1 C5 H5 126.0 . .
C7 C6 C10 109.3(4) . .
C7 C6 Fe1 69.4(3) . 3
C10 C6 Fe1 69.8(3) . 3
C7 C6 H6 125.4 . .
C10 C6 H6 125.4 . .
Fe1 C6 H6 127.1 3 .
C6 C7 C8 107.8(4) . .
C6 C7 Fe1 70.2(3) . 3
C8 C7 Fe1 69.3(3) . 3
C6 C7 H7 126.1 . .
C8 C7 H7 126.1 . .
Fe1 C7 H7 126.0 3 .
C7 C8 C9 107.7(4) . .
C7 C8 Fe1 70.1(3) . 3
C9 C8 Fe1 69.7(3) . 3
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
Fe1 C8 H8 125.7 3 .
C8 C9 C10 109.5(4) . .
C8 C9 Fe1 69.4(2) . 3
C10 C9 Fe1 70.6(2) . 3
C8 C9 H9 125.3 . .
C10 C9 H9 125.3 . .
Fe1 C9 H9 126.3 3 .
C9 C10 C6 105.7(4) . .
C9 C10 Fe1 68.7(2) . 3
C6 C10 Fe1 69.3(2) . 3
C9 C10 In1 128.8(3) . .
C6 C10 In1 125.2(3) . .
Fe1 C10 In1 121.8(2) 3 .
Si1 C11 Si2 114.2(2) . .
Si1 C11 Si3 115.5(2) . .
Si2 C11 Si3 109.6(2) . .
Si1 C11 In1 89.96(18) . .
Si2 C11 In1 113.2(2) . .
Si3 C11 In1 113.3(2) . .
N1 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 H13A 109.5 . .
N1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si2 C16 H16A 109.5 . .
Si2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si2 C17 H17A 109.5 . .
Si2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si2 C18 H18A 109.5 . .
Si2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
Si3 C19 H19A 109.5 . .
Si3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Si3 C20 H20A 109.5 . .
Si3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si3 C21 H21A 109.5 . .
Si3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 C10 2.160(5) .
In1 C1 2.173(4) .
In1 C11 2.291(4) .
In1 N1 2.437(3) .
In1 Si1 2.9528(12) .
Fe1 C8 2.039(5) 3
Fe1 C3 2.041(5) .
Fe1 C9 2.043(4) 3
Fe1 C2 2.044(4) .
Fe1 C4 2.044(5) .
Fe1 C5 2.047(5) .
Fe1 C7 2.050(5) 3
Fe1 C6 2.061(4) 3
Fe1 C10 2.068(4) 3
Fe1 C1 2.083(4) .
Si1 N1 1.804(4) .
Si1 C14 1.862(5) .
Si1 C11 1.864(4) .
Si1 C15 1.870(5) .
Si2 C18 1.857(6) .
Si2 C16 1.874(5) .
Si2 C11 1.886(5) .
Si2 C17 1.893(5) .
Si3 C19 1.876(5) .
Si3 C21 1.880(5) .
Si3 C11 1.888(5) .
Si3 C20 1.888(5) .
N1 C13 1.472(6) .
N1 C12 1.476(6) .
C1 C2 1.433(6) .
C1 C5 1.442(6) .
C2 C3 1.416(6) .
C2 H2 0.9500 .
C3 C4 1.410(7) .
C3 H3 0.9500 .
C4 C5 1.418(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.419(6) .
C6 C10 1.444(6) .
C6 Fe1 2.061(4) 3
C6 H6 0.9500 .
C7 C8 1.420(6) .
C7 Fe1 2.050(5) 3
C7 H7 0.9500 .
C8 C9 1.427(6) .
C8 Fe1 2.039(5) 3
C8 H8 0.9500 .
C9 C10 1.427(6) .
C9 Fe1 2.043(4) 3
C9 H9 0.9500 .
C10 Fe1 2.068(4) 3
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
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_4
C10 In1 Si1 N1 63.9(2) . .
C1 In1 Si1 N1 -77.6(2) . .
C11 In1 Si1 N1 158.1(2) . .
C10 In1 Si1 C14 159.2(2) . .
C1 In1 Si1 C14 17.6(2) . .
C11 In1 Si1 C14 -106.7(3) . .
N1 In1 Si1 C14 95.2(2) . .
C10 In1 Si1 C11 -94.2(2) . .
C1 In1 Si1 C11 124.3(2) . .
N1 In1 Si1 C11 -158.1(2) . .
C10 In1 Si1 C15 -10.4(4) . .
C1 In1 Si1 C15 -151.9(3) . .
C11 In1 Si1 C15 83.8(4) . .
N1 In1 Si1 C15 -74.3(4) . .
C14 Si1 N1 C13 145.8(3) . .
C11 Si1 N1 C13 -93.0(4) . .
C15 Si1 N1 C13 33.9(4) . .
In1 Si1 N1 C13 -110.3(3) . .
C14 Si1 N1 C12 12.4(4) . .
C11 Si1 N1 C12 133.7(3) . .
C15 Si1 N1 C12 -99.5(4) . .
In1 Si1 N1 C12 116.3(4) . .
C14 Si1 N1 In1 -103.87(19) . .
C11 Si1 N1 In1 17.34(19) . .
C15 Si1 N1 In1 144.22(19) . .
C10 In1 N1 C13 -15.2(3) . .
C1 In1 N1 C13 -131.7(3) . .
C11 In1 N1 C13 103.4(3) . .
Si1 In1 N1 C13 117.5(3) . .
C10 In1 N1 C12 107.0(4) . .
C1 In1 N1 C12 -9.5(4) . .
C11 In1 N1 C12 -134.4(4) . .
Si1 In1 N1 C12 -120.3(4) . .
C10 In1 N1 Si1 -132.73(17) . .
C1 In1 N1 Si1 110.72(17) . .
C11 In1 N1 Si1 -14.12(16) . .
C8 Fe1 C1 C2 -38.7(6) 3 .
C3 Fe1 C1 C2 36.8(3) . .
C9 Fe1 C1 C2 156.5(5) 3 .
C4 Fe1 C1 C2 80.2(3) . .
C5 Fe1 C1 C2 116.9(4) . .
C7 Fe1 C1 C2 -78.0(3) 3 .
C6 Fe1 C1 C2 -121.4(3) 3 .
C10 Fe1 C1 C2 -165.2(3) 3 .
C8 Fe1 C1 C5 -155.6(4) 3 .
C3 Fe1 C1 C5 -80.1(3) . .
C9 Fe1 C1 C5 39.7(7) 3 .
C2 Fe1 C1 C5 -116.9(4) . .
C4 Fe1 C1 C5 -36.7(3) . .
C7 Fe1 C1 C5 165.2(3) 3 .
C6 Fe1 C1 C5 121.7(3) 3 .
C10 Fe1 C1 C5 77.9(3) 3 .
C8 Fe1 C1 In1 89.5(6) 3 .
C3 Fe1 C1 In1 165.0(4) . .
C9 Fe1 C1 In1 -75.3(7) 3 .
C2 Fe1 C1 In1 128.2(5) . .
C4 Fe1 C1 In1 -151.6(4) . .
C5 Fe1 C1 In1 -114.9(5) . .
C7 Fe1 C1 In1 50.2(4) 3 .
C6 Fe1 C1 In1 6.8(4) 3 .
C10 Fe1 C1 In1 -37.0(4) 3 .
C10 In1 C1 C2 -171.8(4) . .
C11 In1 C1 C2 15.9(5) . .
N1 In1 C1 C2 -60.8(4) . .
Si1 In1 C1 C2 -23.9(5) . .
C10 In1 C1 C5 -9.2(4) . .
C11 In1 C1 C5 178.5(3) . .
N1 In1 C1 C5 101.8(4) . .
Si1 In1 C1 C5 138.7(3) . .
C10 In1 C1 Fe1 84.0(4) . .
C11 In1 C1 Fe1 -88.3(4) . .
N1 In1 C1 Fe1 -164.9(3) . .
Si1 In1 C1 Fe1 -128.1(3) . .
C5 C1 C2 C3 -0.1(5) . .
Fe1 C1 C2 C3 -58.9(3) . .
In1 C1 C2 C3 164.8(3) . .
C5 C1 C2 Fe1 58.9(3) . .
In1 C1 C2 Fe1 -136.2(4) . .
C8 Fe1 C2 C3 -75.3(3) 3 .
C9 Fe1 C2 C3 -40.9(6) 3 .
C4 Fe1 C2 C3 37.7(3) . .
C5 Fe1 C2 C3 81.7(3) . .
C7 Fe1 C2 C3 -118.0(3) 3 .
C6 Fe1 C2 C3 -159.0(3) 3 .
C10 Fe1 C2 C3 164.8(6) 3 .
C1 Fe1 C2 C3 120.8(4) . .
C8 Fe1 C2 C1 163.9(3) 3 .
C3 Fe1 C2 C1 -120.8(4) . .
C9 Fe1 C2 C1 -161.7(4) 3 .
C4 Fe1 C2 C1 -83.1(3) . .
C5 Fe1 C2 C1 -39.1(3) . .
C7 Fe1 C2 C1 121.2(3) 3 .
C6 Fe1 C2 C1 80.2(3) 3 .
C10 Fe1 C2 C1 44.0(8) 3 .
C1 C2 C3 C4 0.1(5) . .
Fe1 C2 C3 C4 -59.8(3) . .
C1 C2 C3 Fe1 59.9(3) . .
C8 Fe1 C3 C4 -120.2(3) 3 .
C9 Fe1 C3 C4 -79.0(3) 3 .
C2 Fe1 C3 C4 119.0(4) . .
C5 Fe1 C3 C4 38.1(3) . .
C7 Fe1 C3 C4 -160.4(3) 3 .
C6 Fe1 C3 C4 175.3(5) 3 .
C10 Fe1 C3 C4 -50.0(6) 3 .
C1 Fe1 C3 C4 82.1(3) . .
C8 Fe1 C3 C2 120.8(3) 3 .
C9 Fe1 C3 C2 162.0(3) 3 .
C4 Fe1 C3 C2 -119.0(4) . .
C5 Fe1 C3 C2 -80.9(3) . .
C7 Fe1 C3 C2 80.6(3) 3 .
C6 Fe1 C3 C2 56.4(6) 3 .
C10 Fe1 C3 C2 -168.9(4) 3 .
C1 Fe1 C3 C2 -36.8(3) . .
C2 C3 C4 C5 -0.1(5) . .
Fe1 C3 C4 C5 -59.8(3) . .
C2 C3 C4 Fe1 59.7(3) . .
C8 Fe1 C4 C3 75.7(3) 3 .
C9 Fe1 C4 C3 117.4(3) 3 .
C2 Fe1 C4 C3 -37.9(3) . .
C5 Fe1 C4 C3 -118.6(4) . .
C7 Fe1 C4 C3 46.5(6) 3 .
C6 Fe1 C4 C3 -175.3(5) 3 .
C10 Fe1 C4 C3 158.4(3) 3 .
C1 Fe1 C4 C3 -81.6(3) . .
C8 Fe1 C4 C5 -165.7(3) 3 .
C3 Fe1 C4 C5 118.6(4) . .
C9 Fe1 C4 C5 -124.0(3) 3 .
C2 Fe1 C4 C5 80.7(3) . .
C7 Fe1 C4 C5 165.1(4) 3 .
C6 Fe1 C4 C5 -56.7(6) 3 .
C10 Fe1 C4 C5 -83.0(3) 3 .
C1 Fe1 C4 C5 37.0(3) . .
C3 C4 C5 C1 0.1(5) . .
Fe1 C4 C5 C1 -59.7(3) . .
C3 C4 C5 Fe1 59.7(3) . .
C2 C1 C5 C4 0.0(5) . .
Fe1 C1 C5 C4 58.9(3) . .
In1 C1 C5 C4 -166.5(3) . .
C2 C1 C5 Fe1 -58.9(3) . .
In1 C1 C5 Fe1 134.6(3) . .
C8 Fe1 C5 C4 34.4(6) 3 .
C3 Fe1 C5 C4 -37.9(3) . .
C9 Fe1 C5 C4 73.5(3) 3 .
C2 Fe1 C5 C4 -81.9(3) . .
C7 Fe1 C5 C4 -161.8(5) 3 .
C6 Fe1 C5 C4 159.1(3) 3 .
C10 Fe1 C5 C4 116.4(3) 3 .
C1 Fe1 C5 C4 -120.8(4) . .
C8 Fe1 C5 C1 155.3(4) 3 .
C3 Fe1 C5 C1 82.9(3) . .
C9 Fe1 C5 C1 -165.7(3) 3 .
C2 Fe1 C5 C1 38.9(3) . .
C4 Fe1 C5 C1 120.8(4) . .
C7 Fe1 C5 C1 -41.0(7) 3 .
C6 Fe1 C5 C1 -80.1(3) 3 .
C10 Fe1 C5 C1 -122.7(3) 3 .
C10 C6 C7 C8 -0.9(5) . .
Fe1 C6 C7 C8 -59.3(3) 3 .
C10 C6 C7 Fe1 58.5(3) . 3
C6 C7 C8 C9 0.2(5) . .
Fe1 C7 C8 C9 -59.7(3) 3 .
C6 C7 C8 Fe1 59.9(3) . 3
C7 C8 C9 C10 0.6(5) . .
Fe1 C8 C9 C10 -59.4(3) 3 .
C7 C8 C9 Fe1 60.0(3) . 3
C8 C9 C10 C6 -1.1(5) . .
Fe1 C9 C10 C6 -59.7(3) 3 .
C8 C9 C10 Fe1 58.7(3) . 3
C8 C9 C10 In1 173.1(3) . .
Fe1 C9 C10 In1 114.4(3) 3 .
C7 C6 C10 C9 1.2(5) . .
Fe1 C6 C10 C9 59.4(3) 3 .
C7 C6 C10 Fe1 -58.2(3) . 3
C7 C6 C10 In1 -173.3(3) . .
Fe1 C6 C10 In1 -115.0(3) 3 .
C1 In1 C10 C9 -161.3(4) . .
C11 In1 C10 C9 11.4(5) . .
N1 In1 C10 C9 93.6(4) . .
Si1 In1 C10 C9 58.8(4) . .
C1 In1 C10 C6 11.9(4) . .
C11 In1 C10 C6 -175.4(3) . .
N1 In1 C10 C6 -93.3(4) . .
Si1 In1 C10 C6 -128.1(3) . .
C1 In1 C10 Fe1 -74.0(3) . 3
C11 In1 C10 Fe1 98.7(3) . 3
N1 In1 C10 Fe1 -179.2(2) . 3
Si1 In1 C10 Fe1 145.99(16) . 3
N1 Si1 C11 Si2 -134.0(2) . .
C14 Si1 C11 Si2 -19.7(3) . .
C15 Si1 C11 Si2 104.5(3) . .
In1 Si1 C11 Si2 -115.6(3) . .
N1 Si1 C11 Si3 97.5(3) . .
C14 Si1 C11 Si3 -148.2(3) . .
C15 Si1 C11 Si3 -24.0(4) . .
In1 Si1 C11 Si3 115.9(3) . .
N1 Si1 C11 In1 -18.5(2) . .
C14 Si1 C11 In1 95.9(2) . .
C15 Si1 C11 In1 -139.9(2) . .
C18 Si2 C11 Si1 -172.8(3) . .
C16 Si2 C11 Si1 68.5(3) . .
C17 Si2 C11 Si1 -52.3(3) . .
C18 Si2 C11 Si3 -41.4(3) . .
C16 Si2 C11 Si3 -160.0(2) . .
C17 Si2 C11 Si3 79.1(3) . .
C18 Si2 C11 In1 86.1(3) . .
C16 Si2 C11 In1 -32.5(3) . .
C17 Si2 C11 In1 -153.4(3) . .
C19 Si3 C11 Si1 -161.2(2) . .
C21 Si3 C11 Si1 -40.2(3) . .
C20 Si3 C11 Si1 79.3(3) . .
C19 Si3 C11 Si2 68.1(3) . .
C21 Si3 C11 Si2 -171.0(2) . .
C20 Si3 C11 Si2 -51.4(3) . .
C19 Si3 C11 In1 -59.4(3) . .
C21 Si3 C11 In1 61.6(3) . .
C20 Si3 C11 In1 -178.9(2) . .
C10 In1 C11 Si1 113.91(19) . .
C1 In1 C11 Si1 -74.3(2) . .
N1 In1 C11 Si1 13.63(15) . .
C10 In1 C11 Si2 -129.6(2) . .
C1 In1 C11 Si2 42.1(3) . .
N1 In1 C11 Si2 130.1(2) . .
Si1 In1 C11 Si2 116.5(3) . .
C10 In1 C11 Si3 -4.0(3) . .
C1 In1 C11 Si3 167.72(19) . .
N1 In1 C11 Si3 -104.3(2) . .
Si1 In1 C11 Si3 -117.9(3) . .
