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#$Date: 2025-07-06 19:33:34 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718190.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_7718190
loop_
_publ_author_name
'Zinke, Julian'
'Bruhn, Clemens'
'Demeshko, Serhiy'
'Siemeling, Ulrich'
_publ_section_title
;
 The “pogo stick” complex [FeCp*{N(SiMe3)2}]: spin state
 properties, adduct formation with Lewis bases, and reactivity towards
 weakly Brønsted acidic protonated NHCs
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              5812
_journal_page_last               5828
_journal_paper_doi               10.1039/D5DT00300H
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C16 H33 Cl Fe N Si2, C12 H28 N'
_chemical_formula_sum            'C28 H61 Cl Fe N2 Si2'
_chemical_formula_weight         573.26
_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     dual
_audit_creation_date             2024-08-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.046(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0667(4)
_cell_length_b                   17.2682(7)
_cell_length_c                   19.6530(7)
_cell_measurement_reflns_used    27679
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      1.58
_cell_volume                     3698.1(2)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
 205 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.812
_diffrn_reflns_theta_min         1.978
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.4992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0107(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0586
_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)+(0.1011P)²+0.8558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5542
_reflns_number_total             7046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00300h2.cif
_cod_data_source_block           i3229
_cod_depositor_comments
'Adding full bibliography for 7718189--7718202.cif.'
_cod_database_code               7718190
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.2224(2) 0.18548(14) 0.66507(12) 0.0384(6) Uani 1 1 d . . . . .
Fe1 Fe 0.39727(4) 0.19887(2) 0.65700(2) 0.03562(17) Uani 1 1 d . . . . .
C1 C 0.4682(3) 0.29801(17) 0.73822(15) 0.0385(7) Uani 1 1 d . . . . .
Si1 Si 0.11815(7) 0.24080(5) 0.61215(4) 0.0386(2) Uani 1 1 d . . . . .
Cl1 Cl 0.43839(7) 0.10561(4) 0.57801(4) 0.0406(2) Uani 1 1 d . . . . .
Si2 Si 0.19747(7) 0.11948(5) 0.72492(4) 0.0385(2) Uani 1 1 d . . . . .
C2 C 0.4827(3) 0.32454(18) 0.67256(15) 0.0392(7) Uani 1 1 d . . . . .
C3 C 0.5695(3) 0.27622(18) 0.64786(15) 0.0378(6) Uani 1 1 d . . . . .
C4 C 0.6089(3) 0.21922(18) 0.69907(15) 0.0370(6) Uani 1 1 d . . . . .
C5 C 0.5445(3) 0.23206(18) 0.75525(14) 0.0370(6) Uani 1 1 d . . . . .
C6 C 0.3898(3) 0.3353(2) 0.78452(17) 0.0484(8) Uani 1 1 d . . . . .
H6A H 0.3029 0.3278 0.7648 0.073 Uiso 1 1 calc R U . . .
H6B H 0.4079 0.3908 0.7884 0.073 Uiso 1 1 calc R U . . .
H6C H 0.4075 0.3115 0.8304 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4263(3) 0.39722(18) 0.63860(17) 0.0470(8) Uani 1 1 d . . . . .
H7A H 0.4281 0.3952 0.5890 0.071 Uiso 1 1 calc R U . . .
H7B H 0.4730 0.4423 0.6589 0.071 Uiso 1 1 calc R U . . .
H7C H 0.3411 0.4015 0.6458 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6189(3) 0.28335(19) 0.58199(15) 0.0424(7) Uani 1 1 d . . . . .
H8A H 0.6140 0.2330 0.5587 0.064 Uiso 1 1 calc R U . . .
H8B H 0.7046 0.3003 0.5923 0.064 Uiso 1 1 calc R U . . .
H8C H 0.5703 0.3214 0.5519 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7019(3) 0.15808(19) 0.69403(16) 0.0421(7) Uani 1 1 d . . . . .
H9A H 0.6922 0.1157 0.7258 0.063 Uiso 1 1 calc R U . . .
H9B H 0.7844 0.1801 0.7064 0.063 Uiso 1 1 calc R U . . .
H9C H 0.6902 0.1382 0.6466 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5604(3) 0.18777(19) 0.82166(15) 0.0437(7) Uani 1 1 d . . . . .
H10A H 0.4816 0.1846 0.8377 0.065 Uiso 1 1 calc R U . . .
H10B H 0.6204 0.2143 0.8565 0.065 Uiso 1 1 calc R U . . .
H10C H 0.5897 0.1354 0.8142 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1845(3) 0.2789(2) 0.53741(16) 0.0494(8) Uani 1 1 d . . . . .
H11A H 0.2633 0.3040 0.5546 0.074 Uiso 1 1 calc R U . . .
H11B H 0.1279 0.3167 0.5118 0.074 Uiso 1 1 calc R U . . .
H11C H 0.1970 0.2360 0.5067 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0622(3) 0.3246(2) 0.65859(18) 0.0555(9) Uani 1 1 d . . . . .
H12A H 0.0145 0.3052 0.6926 0.083 Uiso 1 1 calc R U . . .
H12B H 0.0103 0.3579 0.6252 0.083 Uiso 1 1 calc R U . . .
H12C H 0.1326 0.3543 0.6822 0.083 Uiso 1 1 calc R U . . .
C13 C -0.0251(3) 0.1890(2) 0.56977(18) 0.0522(8) Uani 1 1 d . . . . .
H13A H -0.0027 0.1397 0.5506 0.078 Uiso 1 1 calc R U . . .
H13B H -0.0693 0.2212 0.5325 0.078 Uiso 1 1 calc R U . . .
H13C H -0.0777 0.1791 0.6041 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1967(3) 0.1643(2) 0.81155(16) 0.0485(8) Uani 1 1 d . . . . .
H14A H 0.2774 0.1868 0.8290 0.073 Uiso 1 1 calc R U . . .
H14B H 0.1780 0.1246 0.8438 0.073 Uiso 1 1 calc R U . . .
H14C H 0.1341 0.2050 0.8072 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0468(3) 0.0669(2) 0.70349(18) 0.0503(8) Uani 1 1 d . . . . .
H15A H -0.0207 0.1039 0.7027 0.075 Uiso 1 1 calc R U . . .
H15B H 0.0421 0.0272 0.7386 0.075 Uiso 1 1 calc R U . . .
H15C H 0.0404 0.0423 0.6581 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3182(3) 0.04268(19) 0.73672(17) 0.0468(8) Uani 1 1 d . . . . .
H16A H 0.3221 0.0185 0.6920 0.070 Uiso 1 1 calc R U . . .
H16B H 0.2981 0.0033 0.7689 0.070 Uiso 1 1 calc R U . . .
H16C H 0.3979 0.0659 0.7554 0.070 Uiso 1 1 calc R U . . .
N2 N 0.8872(2) 0.36586(14) 0.86057(11) 0.0336(5) Uani 1 1 d . . . . .
C17 C 0.8749(3) 0.41462(17) 0.79551(14) 0.0370(6) Uani 1 1 d . . . . .
H17A H 0.8773 0.4699 0.8091 0.044 Uiso 1 1 calc R U . . .
H17B H 0.9471 0.4047 0.7733 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7601(3) 0.4010(2) 0.74244(16) 0.0471(8) Uani 1 1 d . . . . .
H18A H 0.6864 0.4110 0.7633 0.056 Uiso 1 1 calc R U . . .
H18B H 0.7574 0.3465 0.7267 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7609(3) 0.45477(19) 0.68161(15) 0.0467(8) Uani 1 1 d . . . . .
H19A H 0.6876 0.4454 0.6467 0.070 Uiso 1 1 calc R U . . .
H19B H 0.8345 0.4450 0.6615 0.070 Uiso 1 1 calc R U . . .
H19C H 0.7611 0.5087 0.6973 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0038(2) 0.39049(17) 0.90810(14) 0.0354(6) Uani 1 1 d . . . . .
H20A H 1.0048 0.3662 0.9538 0.042 Uiso 1 1 calc R U . . .
H20B H 1.0009 0.4473 0.9145 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1238(3) 0.37032(18) 0.88379(15) 0.0388(7) Uani 1 1 d . . . . .
H21A H 1.1334 0.3134 0.8820 0.047 Uiso 1 1 calc R U . . .
H21B H 1.1230 0.3913 0.8368 0.047 Uiso 1 1 calc R U . . .
C22 C 1.2295(3) 0.4051(2) 0.93394(17) 0.0469(8) Uani 1 1 d . . . . .
H22A H 1.3069 0.3935 0.9183 0.070 Uiso 1 1 calc R U . . .
H22B H 1.2311 0.3829 0.9800 0.070 Uiso 1 1 calc R U . . .
H22C H 1.2188 0.4613 0.9359 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8910(3) 0.28076(17) 0.84202(15) 0.0369(6) Uani 1 1 d . . . . .
H23A H 0.9518 0.2736 0.8111 0.044 Uiso 1 1 calc R U . . .
H23B H 0.8097 0.2657 0.8158 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9235(3) 0.22606(18) 0.90380(15) 0.0402(7) Uani 1 1 d . . . . .
H24A H 1.0104 0.2338 0.9254 0.048 Uiso 1 1 calc R U . . .
H24B H 0.8718 0.2383 0.9387 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9040(3) 0.14267(18) 0.88164(17) 0.0449(7) Uani 1 1 d . . . . .
H25A H 0.9471 0.1323 0.8431 0.067 Uiso 1 1 calc R U . . .
H25B H 0.8161 0.1329 0.8670 0.067 Uiso 1 1 calc R U . . .
H25C H 0.9362 0.1086 0.9205 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7775(3) 0.37731(17) 0.89691(15) 0.0374(6) Uani 1 1 d . . . . .
H26A H 0.7053 0.3521 0.8687 0.045 Uiso 1 1 calc R U . . .
H26B H 0.7945 0.3498 0.9417 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7428(3) 0.46046(18) 0.91057(16) 0.0405(7) Uani 1 1 d . . . . .
H27A H 0.7183 0.4886 0.8664 0.049 Uiso 1 1 calc R U . . .
H27B H 0.8135 0.4877 0.9382 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6359(3) 0.45704(19) 0.95013(17) 0.0440(7) Uani 1 1 d . . . . .
H28A H 0.5683 0.4274 0.9233 0.066 Uiso 1 1 calc R U . . .
H28B H 0.6079 0.5097 0.9576 0.066 Uiso 1 1 calc R U . . .
H28C H 0.6628 0.4318 0.9949 0.066 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -4 0.0650
0 3 4 0.0250
7 -1 -3 0.1480
-4 0 1 0.1560
0 1 -1 0.0380
0 -4 3 0.0530
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
Si1 N1 Fe1 116.86(13) . . ?
Si2 N1 Fe1 114.39(13) . . ?
Si2 N1 Si1 128.75(15) . . ?
N1 Fe1 C1 104.04(10) . . ?
N1 Fe1 Cl1 106.19(7) . . ?
N1 Fe1 C2 118.04(10) . . ?
N1 Fe1 C3 152.21(11) . . ?
N1 Fe1 C4 155.28(10) . . ?
N1 Fe1 C5 120.34(10) . . ?
Cl1 Fe1 C1 149.59(8) . . ?
Cl1 Fe1 C2 126.77(8) . . ?
Cl1 Fe1 C3 94.94(8) . . ?
Cl1 Fe1 C4 92.23(7) . . ?
Cl1 Fe1 C5 121.49(8) . . ?
C2 Fe1 C1 34.44(10) . . ?
C2 Fe1 C4 58.04(11) . . ?
C2 Fe1 C5 58.02(10) . . ?
C3 Fe1 C1 57.82(10) . . ?
C3 Fe1 C2 34.99(10) . . ?
C3 Fe1 C4 34.96(11) . . ?
C3 Fe1 C5 58.36(10) . . ?
C4 Fe1 C1 57.92(10) . . ?
C5 Fe1 C1 34.87(10) . . ?
C5 Fe1 C4 35.18(10) . . ?
C2 C1 Fe1 72.26(17) . . ?
C2 C1 C5 108.6(3) . . ?
C2 C1 C6 125.8(3) . . ?
C5 C1 Fe1 72.20(16) . . ?
C5 C1 C6 125.5(3) . . ?
C6 C1 Fe1 123.7(2) . . ?
N1 Si1 C11 111.07(14) . . ?
N1 Si1 C12 112.43(15) . . ?
N1 Si1 C13 115.54(15) . . ?
C11 Si1 C13 103.60(15) . . ?
C12 Si1 C11 108.61(17) . . ?
C12 Si1 C13 104.96(17) . . ?
N1 Si2 C14 112.36(14) . . ?
N1 Si2 C15 114.47(14) . . ?
N1 Si2 C16 111.36(13) . . ?
C14 Si2 C15 104.98(16) . . ?
C16 Si2 C14 107.31(15) . . ?
C16 Si2 C15 105.81(16) . . ?
C1 C2 Fe1 73.29(18) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C7 125.1(3) . . ?
C3 C2 Fe1 72.28(17) . . ?
C3 C2 C7 126.2(3) . . ?
C7 C2 Fe1 125.6(2) . . ?
C2 C3 Fe1 72.72(17) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 C8 128.2(3) . . ?
C4 C3 Fe1 72.92(17) . . ?
C4 C3 C8 123.8(3) . . ?
C8 C3 Fe1 122.3(2) . . ?
C3 C4 Fe1 72.11(17) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 C9 125.0(3) . . ?
C5 C4 Fe1 72.38(16) . . ?
C5 C4 C9 127.1(3) . . ?
C9 C4 Fe1 121.6(2) . . ?
C1 C5 Fe1 72.93(16) . . ?
C1 C5 C4 107.3(3) . . ?
C1 C5 C10 126.1(3) . . ?
C4 C5 Fe1 72.45(16) . . ?
C4 C5 C10 126.5(3) . . ?
C10 C5 Fe1 123.2(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N2 C26 111.2(2) . . ?
C20 N2 C17 107.8(2) . . ?
C20 N2 C23 111.3(2) . . ?
C20 N2 C26 109.7(2) . . ?
C23 N2 C17 109.7(2) . . ?
C23 N2 C26 107.2(2) . . ?
N2 C17 H17A 108.3 . . ?
N2 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N2 115.8(2) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.2(3) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
N2 C20 C21 115.9(2) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 C20 108.7(2) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 108.6 . . ?
N2 C23 H23B 108.6 . . ?
N2 C23 C24 114.8(2) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.0(2) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 108.1 . . ?
N2 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 N2 116.8(2) . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C26 C27 C28 107.1(2) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
N1 Fe1 1.983(2) . ?
N1 Si1 1.705(3) . ?
N1 Si2 1.694(3) . ?
Fe1 C1 2.379(3) . ?
Fe1 Cl1 2.3360(8) . ?
Fe1 C2 2.365(3) . ?
Fe1 C3 2.360(3) . ?
Fe1 C4 2.370(3) . ?
Fe1 C5 2.369(3) . ?
C1 C2 1.405(4) . ?
C1 C5 1.423(4) . ?
C1 C6 1.507(4) . ?
Si1 C11 1.873(3) . ?
Si1 C12 1.872(4) . ?
Si1 C13 1.883(4) . ?
Si2 C14 1.872(3) . ?
Si2 C15 1.881(3) . ?
Si2 C16 1.868(3) . ?
C2 C3 1.421(4) . ?
C2 C7 1.505(4) . ?
C3 C4 1.421(4) . ?
C3 C8 1.495(4) . ?
C4 C5 1.432(4) . ?
C4 C9 1.489(4) . ?
C5 C10 1.496(4) . ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 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 . ?
N2 C17 1.517(3) . ?
N2 C20 1.516(4) . ?
N2 C23 1.516(4) . ?
N2 C26 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.515(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.531(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.509(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
Fe1 N1 Si1 C11 18.8(2) . . . . ?
Fe1 N1 Si1 C12 -103.11(18) . . . . ?
Fe1 N1 Si1 C13 136.44(15) . . . . ?
Fe1 N1 Si2 C14 91.84(17) . . . . ?
Fe1 N1 Si2 C15 -148.54(15) . . . . ?
Fe1 N1 Si2 C16 -28.58(19) . . . . ?
Fe1 C1 C2 C3 -64.3(2) . . . . ?
Fe1 C1 C2 C7 122.2(3) . . . . ?
Fe1 C1 C5 C4 64.78(19) . . . . ?
Fe1 C1 C5 C10 -119.0(3) . . . . ?
Fe1 C2 C3 C4 -64.9(2) . . . . ?
Fe1 C2 C3 C8 117.9(3) . . . . ?
Fe1 C3 C4 C5 -64.0(2) . . . . ?
Fe1 C3 C4 C9 116.5(3) . . . . ?
Fe1 C4 C5 C1 -65.1(2) . . . . ?
Fe1 C4 C5 C10 118.6(3) . . . . ?
C1 C2 C3 Fe1 64.9(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C8 -177.2(3) . . . . ?
Si1 N1 Si2 C14 -88.0(2) . . . . ?
Si1 N1 Si2 C15 31.6(2) . . . . ?
Si1 N1 Si2 C16 151.56(19) . . . . ?
Si2 N1 Si1 C11 -161.31(19) . . . . ?
Si2 N1 Si1 C12 76.7(2) . . . . ?
Si2 N1 Si1 C13 -43.7(2) . . . . ?
C2 C1 C5 Fe1 -63.5(2) . . . . ?
C2 C1 C5 C4 1.2(3) . . . . ?
C2 C1 C5 C10 177.5(3) . . . . ?
C2 C3 C4 Fe1 64.8(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C9 -178.7(3) . . . . ?
C3 C4 C5 Fe1 63.9(2) . . . . ?
C3 C4 C5 C1 -1.2(3) . . . . ?
C3 C4 C5 C10 -177.5(3) . . . . ?
C5 C1 C2 Fe1 63.5(2) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
C5 C1 C2 C7 -174.3(3) . . . . ?
C6 C1 C2 Fe1 -119.2(3) . . . . ?
C6 C1 C2 C3 176.5(3) . . . . ?
C6 C1 C2 C7 3.0(5) . . . . ?
C6 C1 C5 Fe1 119.2(3) . . . . ?
C6 C1 C5 C4 -176.1(3) . . . . ?
C6 C1 C5 C10 0.2(5) . . . . ?
C7 C2 C3 Fe1 -121.6(3) . . . . ?
C7 C2 C3 C4 173.4(3) . . . . ?
C7 C2 C3 C8 -3.7(5) . . . . ?
C8 C3 C4 Fe1 -117.9(3) . . . . ?
C8 C3 C4 C5 178.1(3) . . . . ?
C8 C3 C4 C9 -1.4(5) . . . . ?
C9 C4 C5 Fe1 -116.7(3) . . . . ?
C9 C4 C5 C1 178.2(3) . . . . ?
C9 C4 C5 C10 2.0(5) . . . . ?
N2 C17 C18 C19 179.1(2) . . . . ?
N2 C20 C21 C22 175.1(3) . . . . ?
N2 C23 C24 C25 170.3(2) . . . . ?
N2 C26 C27 C28 -177.2(2) . . . . ?
C17 N2 C20 C21 -68.4(3) . . . . ?
C17 N2 C23 C24 170.8(2) . . . . ?
C17 N2 C26 C27 -50.8(3) . . . . ?
C20 N2 C17 C18 -177.4(3) . . . . ?
C20 N2 C23 C24 51.6(3) . . . . ?
C20 N2 C26 C27 68.2(3) . . . . ?
C23 N2 C17 C18 61.2(3) . . . . ?
C23 N2 C20 C21 51.9(3) . . . . ?
C23 N2 C26 C27 -170.8(2) . . . . ?
C26 N2 C17 C18 -57.2(3) . . . . ?
C26 N2 C20 C21 170.4(2) . . . . ?
C26 N2 C23 C24 -68.4(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.716 0.000 0.000 274.5 47.0 ?
2 -0.843 0.500 0.500 274.5 47.0 ?
