#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001967.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_7001967
loop_
_publ_author_name
'Pugh, David'
'Wells, Neil J.'
'Evans, David J.'
'Danopoulos, Andreas A.'
_publ_section_title
;
 Reactions of ‘pincer’ pyridine dicarbene complexes of
 Fe(0) with silanes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7189
_journal_paper_doi               10.1039/b907141p
_journal_year                    2009
_chemical_formula_moiety         'C59 H65 Fe N5 Si2'
_chemical_formula_sum            'C59 H65 Fe N5 Si2'
_chemical_formula_weight         956.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.466(5)
_cell_length_b                   10.382(2)
_cell_length_c                   22.594(4)
_cell_measurement_temperature    120(2)
_cell_volume                     5122(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2smx'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8462
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17951
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+5.4178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4287
_reflns_number_total             5426
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b907141p.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5123(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10066(9) 0.2413(2) 0.16714(9) 0.0253(4) Uani 1 1 d . . .
C2 C 0.13120(9) 0.1444(2) 0.21066(10) 0.0262(4) Uani 1 1 d . . .
C3 C 0.13036(10) 0.0203(2) 0.18744(10) 0.0312(5) Uani 1 1 d . . .
H3 H 0.1504 -0.0468 0.2161 0.037 Uiso 1 1 calc R . .
C4 C 0.10098(10) -0.0079(2) 0.12355(11) 0.0352(5) Uani 1 1 d . . .
H4 H 0.0999 -0.0939 0.1088 0.042 Uiso 1 1 calc R . .
C5 C 0.07337(10) 0.0896(2) 0.08143(10) 0.0341(5) Uani 1 1 d . . .
H5 H 0.0541 0.0697 0.0375 0.041 Uiso 1 1 calc R . .
C6 C 0.07287(9) 0.2165(2) 0.10135(10) 0.0292(5) Uani 1 1 d . . .
C7 C 0.16901(10) 0.1763(2) 0.27951(10) 0.0303(5) Uani 1 1 d . . .
H7 H 0.1468 0.2440 0.2941 0.036 Uiso 1 1 calc R . .
C8 C 0.23073(10) 0.2325(3) 0.28306(11) 0.0418(6) Uani 1 1 d . . .
H8A H 0.2501 0.1737 0.2621 0.063 Uiso 1 1 calc R . .
H8B H 0.2575 0.2432 0.3277 0.063 Uiso 1 1 calc R . .
H8C H 0.2240 0.3163 0.2617 0.063 Uiso 1 1 calc R . .
C9 C 0.17951(13) 0.0615(3) 0.32404(11) 0.0459(6) Uani 1 1 d . . .
H9A H 0.1402 0.0201 0.3179 0.069 Uiso 1 1 calc R . .
H9B H 0.1984 0.0908 0.3682 0.069 Uiso 1 1 calc R . .
H9C H 0.2067 -0.0004 0.3148 0.069 Uiso 1 1 calc R . .
C10 C 0.04818(10) 0.3220(2) 0.05186(10) 0.0356(5) Uani 1 1 d . . .
H10 H 0.0400 0.4002 0.0733 0.043 Uiso 1 1 calc R . .
C11 C 0.09674(12) 0.3563(3) 0.02339(11) 0.0438(6) Uani 1 1 d . . .
H11A H 0.1339 0.3872 0.0572 0.066 Uiso 1 1 calc R . .
H11B H 0.0808 0.4239 -0.0087 0.066 Uiso 1 1 calc R . .
H11C H 0.1064 0.2796 0.0036 0.066 Uiso 1 1 calc R . .
C12 C -0.01103(11) 0.2847(3) -0.00279(11) 0.0460(6) Uani 1 1 d . . .
H12A H -0.0024 0.2155 -0.0278 0.069 Uiso 1 1 calc R . .
H12B H -0.0272 0.3597 -0.0301 0.069 Uiso 1 1 calc R . .
H12C H -0.0413 0.2549 0.0146 0.069 Uiso 1 1 calc R . .
C13 C 0.06224(9) 0.42706(19) 0.21552(9) 0.0224(4) Uani 1 1 d . . .
C14 C 0.13717(10) 0.4671(2) 0.17480(10) 0.0326(5) Uani 1 1 d . . .
H14 H 0.1679 0.4515 0.1576 0.039 Uiso 1 1 calc R . .
C15 C 0.12094(10) 0.5819(2) 0.18898(10) 0.0315(5) Uani 1 1 d . . .
H15 H 0.1372 0.6631 0.1837 0.038 Uiso 1 1 calc R . .
C16 C 0.03945(9) 0.6451(2) 0.23067(9) 0.0257(4) Uani 1 1 d . . .
C17 C 0.04050(11) 0.7780(2) 0.22915(11) 0.0350(5) Uani 1 1 d . . .
H17 H 0.0680 0.8227 0.2143 0.042 Uiso 1 1 calc R . .
C18 C 0.0000 0.8438(3) 0.2500 0.0388(8) Uani 1 2 d S . .
H18 H 0.0000 0.9353 0.2500 0.047 Uiso 1 2 calc SR . .
C36 C -0.10005(9) 0.2555(2) 0.09805(9) 0.0282(4) Uani 1 1 d . . .
C37 C -0.06945(10) 0.1376(2) 0.11227(10) 0.0318(5) Uani 1 1 d . . .
H37 H -0.0329 0.1313 0.1488 0.038 Uiso 1 1 calc R . .
C38 C -0.09085(11) 0.0290(2) 0.07457(11) 0.0378(5) Uani 1 1 d . . .
H38 H -0.0689 -0.0498 0.0852 0.045 Uiso 1 1 calc R . .
C39 C -0.14424(11) 0.0362(2) 0.02159(11) 0.0409(6) Uani 1 1 d . . .
H39 H -0.1594 -0.0379 -0.0040 0.049 Uiso 1 1 calc R . .
C40 C -0.17548(11) 0.1514(3) 0.00605(11) 0.0407(6) Uani 1 1 d . . .
H40 H -0.2122 0.1564 -0.0303 0.049 Uiso 1 1 calc R . .
C41 C -0.15367(10) 0.2600(2) 0.04317(10) 0.0350(5) Uani 1 1 d . . .
H41 H -0.1753 0.3390 0.0313 0.042 Uiso 1 1 calc R . .
C42 C -0.13462(9) 0.5225(2) 0.13202(9) 0.0255(4) Uani 1 1 d . . .
C43 C -0.19015(10) 0.4861(2) 0.13597(10) 0.0322(5) Uani 1 1 d . . .
H43 H -0.1966 0.3980 0.1430 0.039 Uiso 1 1 calc R . .
C44 C -0.23666(10) 0.5744(2) 0.12992(11) 0.0386(5) Uani 1 1 d . . .
H44 H -0.2738 0.5464 0.1334 0.046 Uiso 1 1 calc R . .
C45 C -0.22871(11) 0.7021(2) 0.11891(12) 0.0429(6) Uani 1 1 d . . .
H45 H -0.2605 0.7626 0.1143 0.051 Uiso 1 1 calc R . .
C46 C -0.17412(11) 0.7419(2) 0.11466(11) 0.0413(6) Uani 1 1 d . . .
H46 H -0.1681 0.8300 0.1071 0.050 Uiso 1 1 calc R . .
C47 C -0.12812(10) 0.6529(2) 0.12140(10) 0.0328(5) Uani 1 1 d . . .
H47 H -0.0908 0.6820 0.1187 0.039 Uiso 1 1 calc R . .
Fe1 Fe 0.0000 0.39687(4) 0.2500 0.01939(11) Uani 1 2 d S . .
N1 N 0.10166(7) 0.37233(16) 0.18929(8) 0.0251(4) Uani 1 1 d . . .
N2 N 0.07524(7) 0.55868(16) 0.21311(8) 0.0249(4) Uani 1 1 d . . .
N3 N 0.0000 0.5781(2) 0.2500 0.0232(5) Uani 1 2 d S . .
Si1 Si -0.06779(2) 0.40786(5) 0.14527(2) 0.02265(14) Uani 1 1 d . . .
H1 H -0.0370(10) 0.468(2) 0.1072(10) 0.035(6) Uiso 1 1 d . . .
H98 H 0.0119(9) 0.2444(15) 0.2631(9) 0.015(5) 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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C2 C1 C6 121.81(19) . . ?
C2 C1 N1 119.42(17) . . ?
C6 C1 N1 118.59(18) . . ?
C3 C2 C1 117.81(19) . . ?
C3 C2 C7 120.75(19) . . ?
C1 C2 C7 121.19(19) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 117.2(2) . . ?
C5 C6 C10 119.31(19) . . ?
C1 C6 C10 123.2(2) . . ?
C2 C7 C9 113.54(19) . . ?
C2 C7 C8 108.80(17) . . ?
C9 C7 C8 109.97(19) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.5(2) . . ?
C6 C10 C11 109.42(18) . . ?
C12 C10 C11 108.23(19) . . ?
C6 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 101.14(15) . . ?
N1 C13 Fe1 146.30(15) . . ?
N2 C13 Fe1 112.54(13) . . ?
C15 C14 N1 109.05(18) . . ?
C15 C14 H14 125.5 . . ?
N1 C14 H14 125.5 . . ?
C14 C15 N2 105.67(18) . . ?
C14 C15 H15 127.2 . . ?
N2 C15 H15 127.2 . . ?
N3 C16 C17 122.9(2) . . ?
N3 C16 N2 108.59(18) . . ?
C17 C16 N2 128.54(19) . . ?
C16 C17 C18 117.6(2) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C17 C18 C17 120.9(3) 2 . ?
C17 C18 H18 119.5 2 . ?
C17 C18 H18 119.5 . . ?
C37 C36 C41 116.8(2) . . ?
C37 C36 Si1 122.29(16) . . ?
C41 C36 Si1 120.67(17) . . ?
C38 C37 C36 122.0(2) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 121.2(2) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C43 C42 C47 116.09(19) . . ?
C43 C42 Si1 123.86(16) . . ?
C47 C42 Si1 119.93(16) . . ?
C42 C43 C44 122.2(2) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.4(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C42 122.5(2) . . ?
C46 C47 H47 118.8 . . ?
C42 C47 H47 118.8 . . ?
N3 Fe1 C13 80.59(6) . . ?
N3 Fe1 C13 80.59(6) . 2 ?
C13 Fe1 C13 161.17(12) . 2 ?
N3 Fe1 Si1 87.183(16) . 2 ?
C13 Fe1 Si1 93.81(6) . 2 ?
C13 Fe1 Si1 85.26(6) 2 2 ?
N3 Fe1 Si1 87.183(16) . . ?
C13 Fe1 Si1 85.26(6) . . ?
C13 Fe1 Si1 93.81(6) 2 . ?
Si1 Fe1 Si1 174.37(3) 2 . ?
N3 Fe1 H98 168.4(6) . . ?
C13 Fe1 H98 97.4(8) . . ?
C13 Fe1 H98 101.0(8) 2 . ?
Si1 Fe1 H98 81.6(6) 2 . ?
Si1 Fe1 H98 104.1(6) . . ?
C13 N1 C14 110.95(17) . . ?
C13 N1 C1 127.09(16) . . ?
C14 N1 C1 120.96(16) . . ?
C16 N2 C15 129.55(18) . . ?
C16 N2 C13 117.16(16) . . ?
C15 N2 C13 113.15(17) . . ?
C16 N3 C16 118.1(2) . 2 ?
C16 N3 Fe1 120.95(12) . . ?
C16 N3 Fe1 120.95(12) 2 . ?
C36 Si1 C42 107.20(9) . . ?
C36 Si1 Fe1 120.95(7) . . ?
C42 Si1 Fe1 114.14(6) . . ?
C36 Si1 H1 102.1(9) . . ?
C42 Si1 H1 101.3(9) . . ?
Fe1 Si1 H1 108.7(9) . . ?
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
C1 C2 1.406(3) . ?
C1 C6 1.411(3) . ?
C1 N1 1.447(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.520(3) . ?
C7 C9 1.521(3) . ?
C7 C8 1.536(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.533(3) . ?
C10 C11 1.541(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.390(2) . ?
C13 N2 1.406(3) . ?
C13 Fe1 1.9160(19) . ?
C14 C15 1.325(3) . ?
C14 N1 1.403(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.391(2) . ?
C15 H15 0.9500 . ?
C16 N3 1.352(2) . ?
C16 C17 1.381(3) . ?
C16 N2 1.382(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C17 1.385(3) 2 ?
C18 H18 0.9500 . ?
C36 C37 1.396(3) . ?
C36 C41 1.407(3) . ?
C36 Si1 1.903(2) . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.391(3) . ?
C42 C47 1.393(3) . ?
C42 Si1 1.903(2) . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
Fe1 N3 1.882(2) . ?
Fe1 C13 1.9160(19) 2 ?
Fe1 Si1 2.3210(10) 2 ?
Fe1 Si1 2.3210(10) . ?
Fe1 H98 1.616(15) . ?
N3 C16 1.352(2) 2 ?
Si1 H1 1.45(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
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.6(3) . . . . ?
N1 C1 C2 C3 -178.65(17) . . . . ?
C6 C1 C2 C7 170.62(18) . . . . ?
N1 C1 C2 C7 -4.4(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7 C2 C3 C4 -173.73(19) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C10 173.0(2) . . . . ?
C2 C1 C6 C5 4.1(3) . . . . ?
N1 C1 C6 C5 179.18(17) . . . . ?
C2 C1 C6 C10 -170.22(18) . . . . ?
N1 C1 C6 C10 4.9(3) . . . . ?
C3 C2 C7 C9 -26.5(3) . . . . ?
C1 C2 C7 C9 159.48(19) . . . . ?
C3 C2 C7 C8 96.3(2) . . . . ?
C1 C2 C7 C8 -77.7(2) . . . . ?
C5 C6 C10 C12 43.2(3) . . . . ?
C1 C6 C10 C12 -142.6(2) . . . . ?
C5 C6 C10 C11 -77.8(3) . . . . ?
C1 C6 C10 C11 96.4(2) . . . . ?
N1 C14 C15 N2 0.5(2) . . . . ?
N3 C16 C17 C18 1.6(3) . . . . ?
N2 C16 C17 C18 -179.42(17) . . . . ?
C16 C17 C18 C17 -0.76(14) . . . 2 ?
C41 C36 C37 C38 -0.5(3) . . . . ?
Si1 C36 C37 C38 -174.83(17) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C39 C40 C41 C36 -1.2(4) . . . . ?
C37 C36 C41 C40 1.4(3) . . . . ?
Si1 C36 C41 C40 175.83(17) . . . . ?
C47 C42 C43 C44 -0.2(3) . . . . ?
Si1 C42 C43 C44 175.87(17) . . . . ?
C42 C43 C44 C45 0.8(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C45 C46 C47 C42 0.5(4) . . . . ?
C43 C42 C47 C46 -0.4(3) . . . . ?
Si1 C42 C47 C46 -176.67(17) . . . . ?
N1 C13 Fe1 N3 -174.7(3) . . . . ?
N2 C13 Fe1 N3 3.45(12) . . . . ?
N1 C13 Fe1 C13 -174.7(3) . . . 2 ?
N2 C13 Fe1 C13 3.45(12) . . . 2 ?
N1 C13 Fe1 Si1 98.8(2) . . . 2 ?
N2 C13 Fe1 Si1 -83.06(13) . . . 2 ?
N1 C13 Fe1 Si1 -86.8(2) . . . . ?
N2 C13 Fe1 Si1 91.37(13) . . . . ?
N2 C13 N1 C14 2.1(2) . . . . ?
Fe1 C13 N1 C14 -179.6(2) . . . . ?
N2 C13 N1 C1 -166.33(17) . . . . ?
Fe1 C13 N1 C1 11.9(4) . . . . ?
C15 C14 N1 C13 -1.8(2) . . . . ?
C15 C14 N1 C1 167.50(19) . . . . ?
C2 C1 N1 C13 -85.6(2) . . . . ?
C6 C1 N1 C13 99.2(2) . . . . ?
C2 C1 N1 C14 107.0(2) . . . . ?
C6 C1 N1 C14 -68.2(2) . . . . ?
N3 C16 N2 C15 178.44(17) . . . . ?
C17 C16 N2 C15 -0.6(3) . . . . ?
N3 C16 N2 C13 3.0(2) . . . . ?
C17 C16 N2 C13 -176.0(2) . . . . ?
C14 C15 N2 C16 -174.7(2) . . . . ?
C14 C15 N2 C13 0.9(2) . . . . ?
N1 C13 N2 C16 174.27(16) . . . . ?
Fe1 C13 N2 C16 -4.7(2) . . . . ?
N1 C13 N2 C15 -1.9(2) . . . . ?
Fe1 C13 N2 C15 179.18(13) . . . . ?
C17 C16 N3 C16 -0.84(15) . . . 2 ?
N2 C16 N3 C16 -179.98(18) . . . 2 ?
C17 C16 N3 Fe1 179.16(15) . . . . ?
N2 C16 N3 Fe1 0.02(18) . . . . ?
C13 Fe1 N3 C16 -2.03(11) . . . . ?
C13 Fe1 N3 C16 177.97(11) 2 . . . ?
Si1 Fe1 N3 C16 92.31(10) 2 . . . ?
Si1 Fe1 N3 C16 -87.69(10) . . . . ?
C13 Fe1 N3 C16 177.97(11) . . . 2 ?
C13 Fe1 N3 C16 -2.03(11) 2 . . 2 ?
Si1 Fe1 N3 C16 -87.70(10) 2 . . 2 ?
Si1 Fe1 N3 C16 92.30(10) . . . 2 ?
C37 C36 Si1 C42 -158.53(17) . . . . ?
C41 C36 Si1 C42 27.35(19) . . . . ?
C37 C36 Si1 Fe1 -25.3(2) . . . . ?
C41 C36 Si1 Fe1 160.57(15) . . . . ?
C43 C42 Si1 C36 46.63(19) . . . . ?
C47 C42 Si1 C36 -137.43(16) . . . . ?
C43 C42 Si1 Fe1 -90.15(17) . . . . ?
C47 C42 Si1 Fe1 85.79(17) . . . . ?
N3 Fe1 Si1 C36 -178.68(7) . . . . ?
C13 Fe1 Si1 C36 100.55(10) . . . . ?
C13 Fe1 Si1 C36 -98.31(10) 2 . . . ?
N3 Fe1 Si1 C42 -48.39(7) . . . . ?
C13 Fe1 Si1 C42 -129.16(9) . . . . ?
C13 Fe1 Si1 C42 31.98(9) 2 . . . ?
