#------------------------------------------------------------------------------
#$Date: 2024-04-04 03:53:09 +0300 (Thu, 04 Apr 2024) $
#$Revision: 290773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571369.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_1571369
loop_
_publ_author_name
'Bhutto, Samuel M.'
'Hooper, Reagan X.'
'McWilliams, Sean F.'
'Mercado, Brandon Q.'
'Holland, Patrick L.'
_publ_section_title
;
 Iron(iv) alkyl complexes: electronic structure contributions to Fe-C bond
 homolysis and migration reactions that form N-C bonds from N₂.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3485
_journal_page_last               3494
_journal_paper_doi               10.1039/d3sc05939a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C41 H62 Fe N4 Si2'
_chemical_formula_weight         722.97
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9946(2)
_cell_length_b                   19.7217(3)
_cell_length_c                   17.1523(3)
_cell_measurement_reflns_used    65353
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.7920
_cell_measurement_theta_min      2.2420
_cell_volume                     4040.38(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            126800
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.423
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0295
_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)+(0.0342P)²+2.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6762
_reflns_number_total             7123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05939a2.cif
_cod_data_source_block           007a-22007
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571369
_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   0.517
_shelx_estimated_absorpt_t_max   0.928
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
Fe1 Fe 0.53522(2) 0.30813(2) 0.26502(2) 0.01514(7) Uani 1 1 d . . . . .
Si24 Si 0.25317(3) 0.18775(2) 0.20501(3) 0.02126(10) Uani 1 1 d . . . . .
Si14 Si 0.45862(4) 0.15714(2) 0.12982(3) 0.02272(10) Uani 1 1 d . . . . .
N1 N 0.46309(10) 0.22209(6) 0.27547(7) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.39907(11) 0.18666(6) 0.21188(8) 0.0219(3) Uani 1 1 d . . . . .
N11 N 0.48303(10) 0.39983(6) 0.29494(7) 0.0162(2) Uani 1 1 d . . . . .
N21 N 0.69657(10) 0.33392(6) 0.26950(7) 0.0166(3) Uani 1 1 d . . . . .
C11 C 0.50777(13) 0.51050(8) 0.36073(10) 0.0246(3) Uani 1 1 d . . . . .
H11A H 0.4589 0.5312 0.3183 0.037 Uiso 1 1 calc R U . . .
H11B H 0.5702 0.5412 0.3761 0.037 Uiso 1 1 calc R U . . .
H11C H 0.4649 0.5022 0.4058 0.037 Uiso 1 1 calc R U . . .
C21 C 0.55282(12) 0.44413(7) 0.33291(9) 0.0182(3) Uani 1 1 d . . . . .
C31 C 0.66863(12) 0.43350(8) 0.34722(9) 0.0201(3) Uani 1 1 d . . . . .
H31 H 0.7065 0.4635 0.3840 0.024 Uiso 1 1 calc R U . . .
C41 C 0.73639(12) 0.38487(7) 0.31497(9) 0.0183(3) Uani 1 1 d . . . . .
C51 C 0.86119(12) 0.39287(8) 0.33456(10) 0.0241(3) Uani 1 1 d . . . . .
H51A H 0.8843 0.3681 0.3829 0.036 Uiso 1 1 calc R U . . .
H51B H 0.8794 0.4410 0.3417 0.036 Uiso 1 1 calc R U . . .
H51C H 0.9008 0.3746 0.2917 0.036 Uiso 1 1 calc R U . . .
C12 C 0.36825(12) 0.41915(7) 0.27429(8) 0.0161(3) Uani 1 1 d . . . . .
C62 C 0.33768(12) 0.43825(7) 0.19605(9) 0.0174(3) Uani 1 1 d . . . . .
C52 C 0.22686(12) 0.45741(7) 0.17537(9) 0.0201(3) Uani 1 1 d . . . . .
H52 H 0.2053 0.4720 0.1234 0.024 Uiso 1 1 calc R U . . .
C42 C 0.14810(12) 0.45557(8) 0.22902(9) 0.0220(3) Uani 1 1 d . . . . .
H42 H 0.0731 0.4690 0.2140 0.026 Uiso 1 1 calc R U . . .
C32 C 0.17855(12) 0.43408(8) 0.30485(9) 0.0207(3) Uani 1 1 d . . . . .
H32 H 0.1233 0.4319 0.3411 0.025 Uiso 1 1 calc R U . . .
C22 C 0.28854(12) 0.41554(7) 0.32919(9) 0.0184(3) Uani 1 1 d . . . . .
C102 C 0.42260(12) 0.43739(8) 0.13560(9) 0.0200(3) Uani 1 1 d . . . . .
H102 H 0.4756 0.3993 0.1500 0.024 Uiso 1 1 calc R U . . .
C112 C 0.49220(14) 0.50226(8) 0.13774(10) 0.0262(3) Uani 1 1 d . . . . .
H11D H 0.5467 0.4994 0.0986 0.039 Uiso 1 1 calc R U . . .
H11E H 0.5318 0.5078 0.1899 0.039 Uiso 1 1 calc R U . . .
H11F H 0.4428 0.5412 0.1261 0.039 Uiso 1 1 calc R U . . .
C122 C 0.37022(14) 0.42320(9) 0.05251(9) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.3234 0.4617 0.0340 0.041 Uiso 1 1 calc R U . . .
H12B H 0.3241 0.3822 0.0526 0.041 Uiso 1 1 calc R U . . .
H12C H 0.4296 0.4166 0.0176 0.041 Uiso 1 1 calc R U . . .
C72 C 0.31549(13) 0.38740(8) 0.41126(9) 0.0220(3) Uani 1 1 d . . . . .
H72 H 0.3987 0.3866 0.4227 0.026 Uiso 1 1 calc R U . . .
C82 C 0.26635(15) 0.43029(10) 0.47434(10) 0.0323(4) Uani 1 1 d . . . . .
H82A H 0.2944 0.4768 0.4721 0.048 Uiso 1 1 calc R U . . .
H82B H 0.2887 0.4110 0.5261 0.048 Uiso 1 1 calc R U . . .
H82C H 0.1845 0.4305 0.4652 0.048 Uiso 1 1 calc R U . . .
C92 C 0.27262(15) 0.31424(8) 0.41415(10) 0.0281(4) Uani 1 1 d . . . . .
H92A H 0.1917 0.3135 0.3996 0.042 Uiso 1 1 calc R U . . .
H92B H 0.2883 0.2963 0.4673 0.042 Uiso 1 1 calc R U . . .
H92C H 0.3105 0.2862 0.3774 0.042 Uiso 1 1 calc R U . . .
C13 C 0.77183(12) 0.29527(7) 0.22556(9) 0.0171(3) Uani 1 1 d . . . . .
C63 C 0.79010(12) 0.31783(8) 0.14983(9) 0.0189(3) Uani 1 1 d . . . . .
C53 C 0.85783(12) 0.27901(8) 0.10568(9) 0.0227(3) Uani 1 1 d . . . . .
H53 H 0.8728 0.2942 0.0551 0.027 Uiso 1 1 calc R U . . .
C43 C 0.90382(13) 0.21851(8) 0.13435(10) 0.0244(3) Uani 1 1 d . . . . .
H43 H 0.9490 0.1922 0.1032 0.029 Uiso 1 1 calc R U . . .
C33 C 0.88393(13) 0.19652(8) 0.20813(10) 0.0229(3) Uani 1 1 d . . . . .
H33 H 0.9149 0.1546 0.2269 0.027 Uiso 1 1 calc R U . . .
C23 C 0.81940(12) 0.23445(8) 0.25571(9) 0.0194(3) Uani 1 1 d . . . . .
C103 C 0.73691(13) 0.38270(8) 0.11533(9) 0.0222(3) Uani 1 1 d . . . . .
H103 H 0.6676 0.3915 0.1420 0.027 Uiso 1 1 calc R U . . .
C113 C 0.81475(15) 0.44377(8) 0.13068(11) 0.0314(4) Uani 1 1 d . . . . .
H11G H 0.8288 0.4511 0.1872 0.047 Uiso 1 1 calc R U . . .
H11H H 0.7794 0.4842 0.1061 0.047 Uiso 1 1 calc R U . . .
H11I H 0.8858 0.4350 0.1085 0.047 Uiso 1 1 calc R U . . .
C123 C 0.70247(15) 0.37710(9) 0.02724(10) 0.0312(4) Uani 1 1 d . . . . .
H12D H 0.7696 0.3762 -0.0013 0.047 Uiso 1 1 calc R U . . .
H12E H 0.6561 0.4162 0.0101 0.047 Uiso 1 1 calc R U . . .
H12F H 0.6596 0.3353 0.0166 0.047 Uiso 1 1 calc R U . . .
C73 C 0.80444(13) 0.20930(8) 0.33774(9) 0.0228(3) Uani 1 1 d . . . . .
H73 H 0.7497 0.2399 0.3609 0.027 Uiso 1 1 calc R U . . .
C83 C 0.91520(15) 0.21211(10) 0.39049(10) 0.0333(4) Uani 1 1 d . . . . .
H83A H 0.9674 0.1786 0.3725 0.050 Uiso 1 1 calc R U . . .
H83B H 0.9009 0.2020 0.4446 0.050 Uiso 1 1 calc R U . . .
H83C H 0.9478 0.2575 0.3879 0.050 Uiso 1 1 calc R U . . .
C93 C 0.75739(14) 0.13736(8) 0.33725(11) 0.0301(4) Uani 1 1 d . . . . .
H93A H 0.6886 0.1352 0.3018 0.045 Uiso 1 1 calc R U . . .
H93B H 0.7408 0.1250 0.3903 0.045 Uiso 1 1 calc R U . . .
H93C H 0.8126 0.1057 0.3193 0.045 Uiso 1 1 calc R U . . .
C1 C 0.48514(12) 0.18552(8) 0.34479(9) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.53476(13) 0.22100(9) 0.41076(9) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.5470 0.2684 0.4072 0.030 Uiso 1 1 calc R U . . .
C3 C 0.56560(14) 0.18785(10) 0.48024(10) 0.0316(4) Uani 1 1 d . . . . .
H3 H 0.6009 0.2124 0.5233 0.038 Uiso 1 1 calc R U . . .
C4 C 0.54550(14) 0.11913(10) 0.48774(11) 0.0344(4) Uani 1 1 d . . . . .
H4 H 0.5670 0.0963 0.5355 0.041 Uiso 1 1 calc R U . . .
C5 C 0.49342(13) 0.08428(9) 0.42434(11) 0.0310(4) Uani 1 1 d . . . . .
H5 H 0.4780 0.0373 0.4294 0.037 Uiso 1 1 calc R U . . .
C6 C 0.46331(13) 0.11664(8) 0.35363(10) 0.0260(4) Uani 1 1 d . . . . .
H6 H 0.4276 0.0917 0.3110 0.031 Uiso 1 1 calc R U . . .
C24 C 0.22926(14) 0.13232(9) 0.11622(10) 0.0293(4) Uani 1 1 d . . . . .
H24A H 0.2280 0.0840 0.1320 0.035 Uiso 1 1 calc R U . . .
H24B H 0.1565 0.1434 0.0870 0.035 Uiso 1 1 calc R U . . .
C14 C 0.32611(14) 0.14504(10) 0.06405(10) 0.0328(4) Uani 1 1 d . . . . .
H14A H 0.3103 0.1860 0.0315 0.039 Uiso 1 1 calc R U . . .
H14B H 0.3339 0.1059 0.0289 0.039 Uiso 1 1 calc R U . . .
C64 C 0.19796(14) 0.27532(8) 0.18912(10) 0.0270(4) Uani 1 1 d . . . . .
H64A H 0.2221 0.3034 0.2347 0.040 Uiso 1 1 calc R U . . .
H64B H 0.1160 0.2740 0.1820 0.040 Uiso 1 1 calc R U . . .
H64C H 0.2267 0.2946 0.1423 0.040 Uiso 1 1 calc R U . . .
C54 C 0.19332(14) 0.15018(9) 0.29160(10) 0.0292(4) Uani 1 1 d . . . . .
H54A H 0.2140 0.1022 0.2961 0.044 Uiso 1 1 calc R U . . .
H54B H 0.1116 0.1543 0.2853 0.044 Uiso 1 1 calc R U . . .
H54C H 0.2228 0.1743 0.3391 0.044 Uiso 1 1 calc R U . . .
C44 C 0.55324(15) 0.22113(9) 0.09158(10) 0.0318(4) Uani 1 1 d . . . . .
H44A H 0.5169 0.2657 0.0901 0.048 Uiso 1 1 calc R U . . .
H44B H 0.5696 0.2084 0.0386 0.048 Uiso 1 1 calc R U . . .
H44C H 0.6232 0.2231 0.1258 0.048 Uiso 1 1 calc R U . . .
C34 C 0.53865(17) 0.07686(9) 0.14627(12) 0.0370(4) Uani 1 1 d . . . . .
H34A H 0.6030 0.0846 0.1847 0.056 Uiso 1 1 calc R U . . .
H34B H 0.5650 0.0616 0.0968 0.056 Uiso 1 1 calc R U . . .
H34C H 0.4901 0.0421 0.1660 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
N1 Fe1 N21 131.69(5) . . ?
N1 Fe1 N11 128.46(5) . . ?
N21 Fe1 N11 94.88(5) . . ?
N2 Si24 C64 111.29(7) . . ?
N2 Si24 C54 113.53(7) . . ?
C64 Si24 C54 109.16(8) . . ?
N2 Si24 C24 97.22(7) . . ?
C64 Si24 C24 113.34(8) . . ?
C54 Si24 C24 111.99(8) . . ?
N2 Si14 C44 111.63(7) . . ?
N2 Si14 C34 114.04(8) . . ?
C44 Si14 C34 107.97(9) . . ?
N2 Si14 C14 98.11(7) . . ?
C44 Si14 C14 112.66(8) . . ?
C34 Si14 C14 112.31(9) . . ?
C1 N1 N2 115.89(12) . . ?
C1 N1 Fe1 118.98(10) . . ?
N2 N1 Fe1 124.48(9) . . ?
N1 N2 Si14 122.76(10) . . ?
N1 N2 Si24 120.18(10) . . ?
Si14 N2 Si24 115.74(7) . . ?
C21 N11 C12 119.23(12) . . ?
C21 N11 Fe1 121.34(10) . . ?
C12 N11 Fe1 119.43(9) . . ?
C41 N21 C13 119.68(12) . . ?
C41 N21 Fe1 120.58(10) . . ?
C13 N21 Fe1 119.69(9) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 123.56(13) . . ?
N11 C21 C11 119.61(13) . . ?
C31 C21 C11 116.82(13) . . ?
C41 C31 C21 129.24(14) . . ?
C41 C31 H31 115.4 . . ?
C21 C31 H31 115.4 . . ?
N21 C41 C31 123.80(13) . . ?
N21 C41 C51 120.19(13) . . ?
C31 C41 C51 116.01(13) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C12 C62 121.23(13) . . ?
C22 C12 N11 121.05(13) . . ?
C62 C12 N11 117.64(13) . . ?
C52 C62 C12 118.21(14) . . ?
C52 C62 C102 120.80(13) . . ?
C12 C62 C102 120.98(13) . . ?
C42 C52 C62 121.21(14) . . ?
C42 C52 H52 119.4 . . ?
C62 C52 H52 119.4 . . ?
C52 C42 C32 119.80(14) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C42 C32 C22 121.47(14) . . ?
C42 C32 H32 119.3 . . ?
C22 C32 H32 119.3 . . ?
C32 C22 C12 117.98(14) . . ?
C32 C22 C72 119.19(13) . . ?
C12 C22 C72 122.66(13) . . ?
C62 C102 C112 111.95(13) . . ?
C62 C102 C122 113.22(13) . . ?
C112 C102 C122 110.66(13) . . ?
C62 C102 H102 106.9 . . ?
C112 C102 H102 106.9 . . ?
C122 C102 H102 106.9 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C22 C72 C82 112.91(13) . . ?
C22 C72 C92 109.26(13) . . ?
C82 C72 C92 110.15(14) . . ?
C22 C72 H72 108.1 . . ?
C82 C72 H72 108.1 . . ?
C92 C72 H72 108.1 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C23 C13 C63 121.08(14) . . ?
C23 C13 N21 120.66(13) . . ?
C63 C13 N21 118.13(13) . . ?
C53 C63 C13 118.44(14) . . ?
C53 C63 C103 119.69(14) . . ?
C13 C63 C103 121.86(13) . . ?
C43 C53 C63 120.97(15) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
C33 C43 C53 119.98(14) . . ?
C33 C43 H43 120.0 . . ?
C53 C43 H43 120.0 . . ?
C43 C33 C23 121.39(15) . . ?
C43 C33 H33 119.3 . . ?
C23 C33 H33 119.3 . . ?
C33 C23 C13 118.11(14) . . ?
C33 C23 C73 119.13(14) . . ?
C13 C23 C73 122.76(13) . . ?
C63 C103 C113 111.48(13) . . ?
C63 C103 C123 112.79(13) . . ?
C113 C103 C123 109.32(13) . . ?
C63 C103 H103 107.7 . . ?
C113 C103 H103 107.7 . . ?
C123 C103 H103 107.7 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C23 C73 C93 111.94(14) . . ?
C23 C73 C83 111.37(13) . . ?
C93 C73 C83 109.61(14) . . ?
C23 C73 H73 107.9 . . ?
C93 C73 H73 107.9 . . ?
C83 C73 H73 107.9 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C6 C1 N1 125.00(15) . . ?
C6 C1 C2 117.67(15) . . ?
N1 C1 C2 117.33(14) . . ?
C3 C2 C1 121.09(16) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.59(17) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.84(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.31(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.43(16) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C14 C24 Si24 107.90(11) . . ?
C14 C24 H24A 110.1 . . ?
Si24 C24 H24A 110.1 . . ?
C14 C24 H24B 110.1 . . ?
Si24 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C24 C14 Si14 108.16(12) . . ?
C24 C14 H14A 110.1 . . ?
Si14 C14 H14A 110.1 . . ?
C24 C14 H14B 110.1 . . ?
Si14 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
Si24 C64 H64A 109.5 . . ?
Si24 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si24 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si24 C54 H54A 109.5 . . ?
Si24 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si24 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si14 C44 H44A 109.5 . . ?
Si14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si14 C34 H34A 109.5 . . ?
Si14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 N1 1.9205(13) . ?
Fe1 N21 1.9957(12) . ?
Fe1 N11 1.9962(12) . ?
Si24 N2 1.7433(13) . ?
Si24 C64 1.8607(17) . ?
Si24 C54 1.8618(17) . ?
Si24 C24 1.8753(17) . ?
Si14 N2 1.7363(14) . ?
Si14 C44 1.8567(17) . ?
Si14 C34 1.8596(19) . ?
Si14 C14 1.8780(18) . ?
N1 C1 1.395(2) . ?
N1 N2 1.4540(18) . ?
N11 C21 1.3373(19) . ?
N11 C12 1.4411(18) . ?
N21 C41 1.3332(19) . ?
N21 C13 1.4452(19) . ?
C11 C21 1.510(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.404(2) . ?
C31 C41 1.403(2) . ?
C31 H31 0.9500 . ?
C41 C51 1.512(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C22 1.404(2) . ?
C12 C62 1.410(2) . ?
C62 C52 1.396(2) . ?
C62 C102 1.519(2) . ?
C52 C42 1.378(2) . ?
C52 H52 0.9500 . ?
C42 C32 1.385(2) . ?
C42 H42 0.9500 . ?
C32 C22 1.396(2) . ?
C32 H32 0.9500 . ?
C22 C72 1.520(2) . ?
C102 C112 1.526(2) . ?
C102 C122 1.530(2) . ?
C102 H102 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C72 C82 1.533(2) . ?
C72 C92 1.534(2) . ?
C72 H72 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C13 C23 1.406(2) . ?
C13 C63 1.409(2) . ?
C63 C53 1.390(2) . ?
C63 C103 1.525(2) . ?
C53 C43 1.386(2) . ?
C53 H53 0.9500 . ?
C43 C33 1.379(2) . ?
C43 H43 0.9500 . ?
C33 C23 1.393(2) . ?
C33 H33 0.9500 . ?
C23 C73 1.518(2) . ?
C103 C113 1.532(2) . ?
C103 C123 1.533(2) . ?
C103 H103 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C73 C93 1.527(2) . ?
C73 C83 1.538(2) . ?
C73 H73 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C1 C6 1.394(2) . ?
C1 C2 1.415(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C24 C14 1.550(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 Si14 -107.02(13) . . . . ?
Fe1 N1 N2 Si14 63.62(14) . . . . ?
C1 N1 N2 Si24 86.70(14) . . . . ?
Fe1 N1 N2 Si24 -102.66(11) . . . . ?
C44 Si14 N2 N1 -44.34(14) . . . . ?
C34 Si14 N2 N1 78.37(13) . . . . ?
C14 Si14 N2 N1 -162.72(12) . . . . ?
C44 Si14 N2 Si24 122.50(9) . . . . ?
C34 Si14 N2 Si24 -114.79(10) . . . . ?
C14 Si14 N2 Si24 4.13(10) . . . . ?
C64 Si24 N2 N1 63.27(13) . . . . ?
C54 Si24 N2 N1 -60.35(13) . . . . ?
C24 Si24 N2 N1 -178.17(11) . . . . ?
C64 Si24 N2 Si14 -103.93(9) . . . . ?
C54 Si24 N2 Si14 132.44(9) . . . . ?
C24 Si24 N2 Si14 14.62(10) . . . . ?
C12 N11 C21 C31 -172.00(14) . . . . ?
Fe1 N11 C21 C31 7.1(2) . . . . ?
C12 N11 C21 C11 6.3(2) . . . . ?
Fe1 N11 C21 C11 -174.62(11) . . . . ?
N11 C21 C31 C41 13.0(3) . . . . ?
C11 C21 C31 C41 -165.34(16) . . . . ?
C13 N21 C41 C31 166.74(14) . . . . ?
Fe1 N21 C41 C31 -15.8(2) . . . . ?
C13 N21 C41 C51 -13.2(2) . . . . ?
Fe1 N21 C41 C51 164.22(11) . . . . ?
C21 C31 C41 N21 -7.9(3) . . . . ?
C21 C31 C41 C51 172.04(15) . . . . ?
C21 N11 C12 C22 -81.47(17) . . . . ?
Fe1 N11 C12 C22 99.40(14) . . . . ?
C21 N11 C12 C62 101.89(16) . . . . ?
Fe1 N11 C12 C62 -77.25(14) . . . . ?
C22 C12 C62 C52 3.7(2) . . . . ?
N11 C12 C62 C52 -179.68(12) . . . . ?
C22 C12 C62 C102 -175.75(13) . . . . ?
N11 C12 C62 C102 0.9(2) . . . . ?
C12 C62 C52 C42 -2.2(2) . . . . ?
C102 C62 C52 C42 177.20(14) . . . . ?
C62 C52 C42 C32 -0.3(2) . . . . ?
C52 C42 C32 C22 1.5(2) . . . . ?
C42 C32 C22 C12 -0.1(2) . . . . ?
C42 C32 C22 C72 -175.50(14) . . . . ?
C62 C12 C22 C32 -2.5(2) . . . . ?
N11 C12 C22 C32 -179.06(13) . . . . ?
C62 C12 C22 C72 172.70(13) . . . . ?
N11 C12 C22 C72 -3.8(2) . . . . ?
C52 C62 C102 C112 96.76(16) . . . . ?
C12 C62 C102 C112 -83.84(17) . . . . ?
C52 C62 C102 C122 -29.2(2) . . . . ?
C12 C62 C102 C122 150.23(14) . . . . ?
C32 C22 C72 C82 -48.08(19) . . . . ?
C12 C22 C72 C82 136.75(15) . . . . ?
C32 C22 C72 C92 74.86(17) . . . . ?
C12 C22 C72 C92 -100.31(16) . . . . ?
C41 N21 C13 C23 94.88(17) . . . . ?
Fe1 N21 C13 C23 -82.58(15) . . . . ?
C41 N21 C13 C63 -89.27(17) . . . . ?
Fe1 N21 C13 C63 93.27(14) . . . . ?
C23 C13 C63 C53 -0.9(2) . . . . ?
N21 C13 C63 C53 -176.75(13) . . . . ?
C23 C13 C63 C103 178.44(13) . . . . ?
N21 C13 C63 C103 2.6(2) . . . . ?
C13 C63 C53 C43 1.8(2) . . . . ?
C103 C63 C53 C43 -177.52(14) . . . . ?
C63 C53 C43 C33 -0.9(2) . . . . ?
C53 C43 C33 C23 -1.0(2) . . . . ?
C43 C33 C23 C13 1.9(2) . . . . ?
C43 C33 C23 C73 -177.35(14) . . . . ?
C63 C13 C23 C33 -0.9(2) . . . . ?
N21 C13 C23 C33 174.82(13) . . . . ?
C63 C13 C23 C73 178.29(14) . . . . ?
N21 C13 C23 C73 -6.0(2) . . . . ?
C53 C63 C103 C113 -87.72(17) . . . . ?
C13 C63 C103 C113 92.93(17) . . . . ?
C53 C63 C103 C123 35.72(19) . . . . ?
C13 C63 C103 C123 -143.63(15) . . . . ?
C33 C23 C73 C93 -55.48(19) . . . . ?
C13 C23 C73 C93 125.33(15) . . . . ?
C33 C23 C73 C83 67.62(19) . . . . ?
C13 C23 C73 C83 -111.56(16) . . . . ?
N2 N1 C1 C6 8.6(2) . . . . ?
Fe1 N1 C1 C6 -162.59(12) . . . . ?
N2 N1 C1 C2 -172.26(12) . . . . ?
Fe1 N1 C1 C2 16.56(18) . . . . ?
C6 C1 C2 C3 3.2(2) . . . . ?
N1 C1 C2 C3 -176.01(14) . . . . ?
C1 C2 C3 C4 -2.0(2) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
N1 C1 C6 C5 176.91(14) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
N2 Si24 C24 C14 -32.27(13) . . . . ?
C64 Si24 C24 C14 84.68(14) . . . . ?
C54 Si24 C24 C14 -151.29(12) . . . . ?
Si24 C24 C14 Si14 37.68(15) . . . . ?
N2 Si14 C14 C24 -26.31(13) . . . . ?
C44 Si14 C14 C24 -143.89(12) . . . . ?
C34 Si14 C14 C24 93.91(14) . . . . ?
