# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2283996'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H45 Fe N4.502 Si4'
_chemical_formula_sum            'C16 H45 Fe N4.50 Si4'
_chemical_formula_weight         468.77
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   8.883(4)
_cell_length_b                   16.016(6)
_cell_length_c                   20.510(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.264(11)
_cell_angle_gamma                90
_cell_volume                     2871(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    80.00
_cell_measurement_theta_max      21.546
_cell_measurement_theta_min      2.391
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1436 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8018.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1018
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_environment      ?
_diffrn_ambient_temperature      80.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3398
_reflns_number_total             5648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.027
_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)+(0.0480P)²+5.2460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Si2-C3
 1.85 with sigma of 0.02
 Si2-C16
 1.85 with sigma of 0.02
 Fe1-N5 \\sim Fe1-N5A
 with sigma of 0.02
 Si05-N5 \\sim Si05-N5A
 with sigma of 0.02
 N5-Si1 \\sim N5A-Si1
 with sigma of 0.02
 Si04-N5 \\sim Si04-N5A
 with sigma of 0.02
 N5-Si2 \\sim N5A-Si2
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(N2)=Sof(N3)=FVAR(1)
 Fixed Sof: Si04(0.85) Si05(0.85) N5(0.85) C00I(0.85) H00S(0.85) H00T(0.85)
 H00U(0.85) H00Y(0.85) H(0.85) HA(0.85) HB(0.15) HC(0.15) HD(0.15) C00N(0.85)
 H1(0.85) HI(0.85) HJ(0.85) H2(0.85) HK(0.85) HL(0.85) HM(0.15) HN(0.15)
 HO(0.15) C00P(0.85) H3(0.85) HP(0.85) HQ(0.85) C00Q(0.85) H4(0.85) HR(0.85)
 HS(0.85) Si1(0.15) C4(0.15) H4A(0.15) H4B(0.15) H4C(0.15) Si2(0.15) C3(0.15)
 H3A(0.15) H3B(0.15) H3C(0.15) C7(0.15) H7A(0.15) H7B(0.15) H7C(0.15) C16(0.15)
 H16A(0.15) H16B(0.15) H16C(0.15) N5A(0.15)
4.a Idealised Me refined as rotating group:
 C00B(H00A,H00B,H00C), C00C(H00D,H00E,H00F), C00E(H00G,H00H,H00I), C00F(H00J,
 H00K,H00L), C00G(H00M,H00N,H00O), C00H(H00P,H00Q,H00R), C00I(H00S,H00T,H00U),
 C00J(H00V,H00W,H00X), C00K(H00Y,H,HA), C00K(HB,HC,HD), C00L(H00Z,HE,HF),
 C00M(H00,HG,HH), C00N(H1,HI,HJ), C00O(H2,HK,HL), C00O(HM,HN,HO), C00P(H3,HP,
 HQ), C00Q(H4,HR,HS), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C),
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36982(9) 0.73852(4) 0.60299(3) 0.0263(2) Uani 1 1 d D . . . .
Si02 Si 0.50580(18) 0.78164(8) 0.47737(7) 0.0275(4) Uani 1 1 d . . . . .
Si03 Si 0.17150(18) 0.82735(9) 0.48306(7) 0.0300(4) Uani 1 1 d . . . . .
Si04 Si 0.1917(4) 0.65953(16) 0.70806(15) 0.0324(6) Uani 0.85 1 d . . P A 1
Si05 Si 0.3249(3) 0.54871(10) 0.61044(9) 0.0377(5) Uani 0.85 1 d . . P A 1
N1 N 0.5436(6) 0.7862(3) 0.6760(2) 0.0414(12) Uani 1 1 d . . . . .
N4 N 0.3503(5) 0.7891(2) 0.51761(19) 0.0291(10) Uani 1 1 d . . . . .
N5 N 0.2885(8) 0.6446(4) 0.6428(4) 0.0315(18) Uani 0.85 1 d D . P A 1
C009 C 0.6114(7) 0.8711(3) 0.6945(2) 0.0355(14) Uani 1 1 d . . . . .
N2 N 0.6028(7) 0.7322(3) 0.7221(2) 0.0238(16) Uani 0.751(10) 1 d . . P . .
C00B C 0.4481(7) 0.7386(4) 0.3911(3) 0.0440(15) Uani 1 1 d . . . . .
H00A H 0.402553 0.683131 0.393328 0.066 Uiso 1 1 calc R U . . .
H00B H 0.538527 0.734165 0.370024 0.066 Uiso 1 1 calc R U . . .
H00C H 0.373208 0.775949 0.365022 0.066 Uiso 1 1 calc R U . . .
C00C C 0.7734(7) 0.8749(4) 0.6770(3) 0.0448(15) Uani 1 1 d . . . . .
H00D H 0.838055 0.832079 0.702049 0.067 Uiso 1 1 calc R U . . .
H00E H 0.817924 0.930171 0.688371 0.067 Uiso 1 1 calc R U . . .
H00F H 0.766941 0.865013 0.629418 0.067 Uiso 1 1 calc R U . . .
N3 N 0.6436(7) 0.6800(4) 0.7573(3) 0.0335(18) Uani 0.751(10) 1 d . . P . .
C00E C 0.0480(7) 0.7457(4) 0.4339(3) 0.0454(15) Uani 1 1 d . . . . .
H00G H 0.101652 0.722218 0.400285 0.068 Uiso 1 1 calc R U . . .
H00H H -0.048294 0.771077 0.412149 0.068 Uiso 1 1 calc R U . . .
H00I H 0.026300 0.701106 0.463644 0.068 Uiso 1 1 calc R U . . .
C00F C 0.1804(7) 0.9181(3) 0.4270(3) 0.0459(16) Uani 1 1 d . . . . .
H00J H 0.233547 0.964582 0.452439 0.069 Uiso 1 1 calc R U . . .
H00K H 0.076311 0.935463 0.407424 0.069 Uiso 1 1 calc R U . . .
H00L H 0.235904 0.902119 0.391729 0.069 Uiso 1 1 calc R U . . .
C00G C 0.6559(7) 0.7110(3) 0.5223(3) 0.0391(14) Uani 1 1 d . . . . .
H00M H 0.686174 0.730346 0.568129 0.059 Uiso 1 1 calc R U . . .
H00N H 0.745095 0.711515 0.500279 0.059 Uiso 1 1 calc R U . . .
H00O H 0.615318 0.654136 0.522231 0.059 Uiso 1 1 calc R U . . .
C00H C 0.5031(7) 0.9319(3) 0.6550(3) 0.0399(14) Uani 1 1 d . . . . .
H00P H 0.498295 0.921273 0.607597 0.060 Uiso 1 1 calc R U . . .
H00Q H 0.539330 0.988991 0.665407 0.060 Uiso 1 1 calc R U . . .
H00R H 0.400990 0.925181 0.666113 0.060 Uiso 1 1 calc R U . . .
C00I C 0.2066(11) 0.7710(6) 0.7369(4) 0.042(2) Uani 0.85 1 d . . P A 1
H00S H 0.306115 0.779932 0.765521 0.062 Uiso 0.85 1 calc R U P A 1
H00T H 0.124724 0.782943 0.761879 0.062 Uiso 0.85 1 calc R U P A 1
H00U H 0.196864 0.808200 0.698497 0.062 Uiso 0.85 1 calc R U P A 1
C00J C 0.5991(7) 0.8853(3) 0.4695(3) 0.0414(14) Uani 1 1 d . . . . .
H00V H 0.527578 0.922033 0.440960 0.062 Uiso 1 1 calc R U . . .
H00W H 0.691099 0.877321 0.449974 0.062 Uiso 1 1 calc R U . . .
H00X H 0.627523 0.910680 0.513444 0.062 Uiso 1 1 calc R U . . .
C00K C 0.2994(9) 0.5549(3) 0.5197(3) 0.0559(19) Uani 1 1 d . . . . .
H00Y H 0.191164 0.564532 0.501319 0.084 Uiso 0.85 1 calc R U P A 1
H H 0.332615 0.502400 0.502214 0.084 Uiso 0.85 1 calc R U P A 1
HA H 0.360715 0.601073 0.507114 0.084 Uiso 0.85 1 calc R U P A 1
HB H 0.274757 0.602596 0.489752 0.084 Uiso 0.15 1 calc R U P A 2
HC H 0.258388 0.503685 0.497066 0.084 Uiso 0.15 1 calc R U P A 2
HD H 0.410664 0.550035 0.532628 0.084 Uiso 0.15 1 calc R U P A 2
C00L C 0.6187(8) 0.8877(5) 0.7693(3) 0.0557(18) Uani 1 1 d . . . . .
H00Z H 0.518230 0.876767 0.780997 0.084 Uiso 1 1 calc R U . . .
HE H 0.647316 0.946019 0.779232 0.084 Uiso 1 1 calc R U . . .
HF H 0.695036 0.850808 0.795024 0.084 Uiso 1 1 calc R U . . .
C00M C 0.0684(8) 0.8636(4) 0.5498(3) 0.0554(18) Uani 1 1 d . . . . .
H00 H 0.055279 0.816636 0.578825 0.083 Uiso 1 1 calc R U . . .
HG H -0.032140 0.885652 0.529705 0.083 Uiso 1 1 calc R U . . .
HH H 0.128058 0.907640 0.575722 0.083 Uiso 1 1 calc R U . . .
C00N C 0.2738(10) 0.5943(5) 0.7828(3) 0.050(2) Uani 0.85 1 d . . P A 1
H1 H 0.272057 0.535211 0.770184 0.075 Uiso 0.85 1 calc R U P A 1
HI H 0.212301 0.602213 0.817553 0.075 Uiso 0.85 1 calc R U P A 1
HJ H 0.379470 0.611532 0.799469 0.075 Uiso 0.85 1 calc R U P A 1
C00O C 0.2002(10) 0.4636(4) 0.6309(4) 0.073(2) Uani 1 1 d . . . . .
H2 H 0.214464 0.456942 0.679066 0.109 Uiso 0.85 1 calc R U P A 1
HK H 0.227120 0.411369 0.610815 0.109 Uiso 0.85 1 calc R U P A 1
HL H 0.093080 0.477359 0.613503 0.109 Uiso 0.85 1 calc R U P A 1
HM H 0.288838 0.453460 0.665882 0.109 Uiso 0.15 1 calc R U P A 2
HN H 0.203434 0.425262 0.593881 0.109 Uiso 0.15 1 calc R U P A 2
HO H 0.105921 0.454280 0.648386 0.109 Uiso 0.15 1 calc R U P A 2
C00P C -0.0194(10) 0.6367(6) 0.6861(5) 0.050(2) Uani 0.85 1 d . . P A 1
H3 H -0.065698 0.672548 0.649216 0.076 Uiso 0.85 1 calc R U P A 1
HP H -0.067814 0.647767 0.724635 0.076 Uiso 0.85 1 calc R U P A 1
HQ H -0.034591 0.578021 0.673149 0.076 Uiso 0.85 1 calc R U P A 1
C00Q C 0.5297(10) 0.5180(5) 0.6449(4) 0.060(2) Uani 0.85 1 d . . P A 1
H4 H 0.598198 0.564292 0.639100 0.090 Uiso 0.85 1 calc R U P A 1
HR H 0.557415 0.468730 0.621212 0.090 Uiso 0.85 1 calc R U P A 1
HS H 0.539459 0.504957 0.692140 0.090 Uiso 0.85 1 calc R U P A 1
Si1 Si 0.2049(16) 0.5722(7) 0.6016(7) 0.047(3) Uani 0.15 1 d . . P A 2
C4 C 0.006(5) 0.561(3) 0.566(2) 0.053(12) Uani 0.15 1 d . . P A 2
H4A H -0.054541 0.560465 0.601925 0.080 Uiso 0.15 1 calc R U P A 2
H4B H -0.009884 0.509123 0.541196 0.080 Uiso 0.15 1 calc R U P A 2
H4C H -0.026402 0.608552 0.536760 0.080 Uiso 0.15 1 calc R U P A 2
Si2 Si 0.179(2) 0.6979(12) 0.7155(10) 0.049(5) Uani 0.15 1 d D . P A 2
C3 C 0.304(6) 0.651(3) 0.788(2) 0.078(17) Uani 0.15 1 d D U P A 2
H3A H 0.379451 0.614013 0.772862 0.117 Uiso 0.15 1 calc R U P A 2
H3B H 0.242047 0.617974 0.813735 0.117 Uiso 0.15 1 calc R U P A 2
H3C H 0.357855 0.694904 0.816065 0.117 Uiso 0.15 1 calc R U P A 2
C7 C 0.161(6) 0.806(3) 0.723(2) 0.035(12) Uani 0.15 1 d . U P A 2
H7A H 0.257945 0.832713 0.719330 0.053 Uiso 0.15 1 calc R U P A 2
H7B H 0.133286 0.818925 0.765835 0.053 Uiso 0.15 1 calc R U P A 2
H7C H 0.080412 0.826077 0.687263 0.053 Uiso 0.15 1 calc R U P A 2
C16 C -0.005(6) 0.647(5) 0.718(3) 0.08(2) Uani 0.15 1 d D U P A 2
H16A H -0.087835 0.688102 0.709732 0.117 Uiso 0.15 1 calc R U P A 2
H16B H -0.002841 0.622107 0.762338 0.117 Uiso 0.15 1 calc R U P A 2
H16C H -0.023696 0.602753 0.684699 0.117 Uiso 0.15 1 calc R U P A 2
N5A N 0.244(4) 0.666(2) 0.643(2) 0.026(11) Uani 0.15 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.094(5) . ?
Fe1 N4 1.909(4) . ?
Fe1 N5 1.913(5) . ?
Fe1 N5A 1.896(18) . ?
Si02 N4 1.735(4) . ?
Si02 C00B 1.883(5) . ?
Si02 C00G 1.862(6) . ?
Si02 C00J 1.875(6) . ?
Si03 N4 1.732(5) . ?
Si03 C00E 1.881(6) . ?
Si03 C00F 1.864(6) . ?
Si03 C00M 1.869(6) . ?
Si04 N5 1.732(7) . ?
Si04 C00I 1.878(9) . ?
Si04 C00N 1.891(7) . ?
Si04 C00P 1.885(9) . ?
Si05 N5 1.727(7) . ?
Si05 C00K 1.837(6) . ?
Si05 C00O 1.851(7) . ?
Si05 C00Q 1.896(8) . ?
N1 C009 1.508(7) . ?
N1 N2 1.320(7) . ?
C009 C00C 1.545(8) . ?
C009 C00H 1.501(8) . ?
C009 C00L 1.547(7) . ?
N2 N3 1.123(7) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00C H00D 0.9800 . ?
C00C H00E 0.9800 . ?
C00C H00F 0.9800 . ?
C00E H00G 0.9800 . ?
C00E H00H 0.9800 . ?
C00E H00I 0.9800 . ?
C00F H00J 0.9800 . ?
C00F H00K 0.9800 . ?
C00F H00L 0.9800 . ?
C00G H00M 0.9800 . ?
C00G H00N 0.9800 . ?
C00G H00O 0.9800 . ?
C00H H00P 0.9800 . ?
C00H H00Q 0.9800 . ?
C00H H00R 0.9800 . ?
C00I H00S 0.9800 . ?
C00I H00T 0.9800 . ?
C00I H00U 0.9800 . ?
C00J H00V 0.9800 . ?
C00J H00W 0.9800 . ?
C00J H00X 0.9800 . ?
C00K H00Y 0.9800 . ?
C00K H 0.9800 . ?
C00K HA 0.9800 . ?
C00K HB 0.9800 . ?
C00K HC 0.9800 . ?
C00K HD 0.9800 . ?
C00K Si1 2.026(14) . ?
C00L H00Z 0.9800 . ?
C00L HE 0.9800 . ?
C00L HF 0.9800 . ?
C00M H00 0.9800 . ?
C00M HG 0.9800 . ?
C00M HH 0.9800 . ?
C00N H1 0.9800 . ?
C00N HI 0.9800 . ?
C00N HJ 0.9800 . ?
C00O H2 0.9800 . ?
C00O HK 0.9800 . ?
C00O HL 0.9800 . ?
C00O HM 0.9800 . ?
C00O HN 0.9800 . ?
C00O HO 0.9800 . ?
C00O Si1 1.844(12) . ?
C00P H3 0.9800 . ?
C00P HP 0.9800 . ?
C00P HQ 0.9800 . ?
C00Q H4 0.9800 . ?
C00Q HR 0.9800 . ?
C00Q HS 0.9800 . ?
Si1 C4 1.79(5) . ?
Si1 N5A 1.74(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Si2 C3 1.85(2) . ?
Si2 C7 1.74(5) . ?
Si2 C16 1.84(2) . ?
Si2 N5A 1.76(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
N4 Fe1 N1 115.85(18) . . ?
N4 Fe1 N5 138.2(3) . . ?
N5 Fe1 N1 105.5(3) . . ?
N5A Fe1 N1 109.1(15) . . ?
N5A Fe1 N4 134.0(15) . . ?
N4 Si02 C00B 111.5(3) . . ?
N4 Si02 C00G 111.5(2) . . ?
N4 Si02 C00J 112.5(2) . . ?
C00G Si02 C00B 107.1(3) . . ?
C00G Si02 C00J 107.0(3) . . ?
C00J Si02 C00B 107.1(3) . . ?
N4 Si03 C00E 112.2(3) . . ?
N4 Si03 C00F 113.1(3) . . ?
N4 Si03 C00M 110.1(2) . . ?
C00F Si03 C00E 107.3(3) . . ?
C00F Si03 C00M 106.8(3) . . ?
C00M Si03 C00E 107.1(3) . . ?
N5 Si04 C00I 111.0(3) . . ?
N5 Si04 C00N 112.2(4) . . ?
N5 Si04 C00P 113.5(4) . . ?
C00I Si04 C00N 105.9(4) . . ?
C00I Si04 C00P 105.7(4) . . ?
C00P Si04 C00N 108.0(4) . . ?
N5 Si05 C00K 110.1(3) . . ?
N5 Si05 C00O 114.1(3) . . ?
N5 Si05 C00Q 108.7(4) . . ?
C00K Si05 C00O 107.4(3) . . ?
C00K Si05 C00Q 109.2(4) . . ?
C00O Si05 C00Q 107.3(4) . . ?
C009 N1 Fe1 136.0(3) . . ?
N2 N1 Fe1 115.0(4) . . ?
N2 N1 C009 108.7(5) . . ?
Si02 N4 Fe1 117.2(2) . . ?
Si03 N4 Fe1 116.9(2) . . ?
Si03 N4 Si02 125.4(2) . . ?
Si04 N5 Fe1 119.9(4) . . ?
Si05 N5 Fe1 115.1(4) . . ?
Si05 N5 Si04 124.9(3) . . ?
N1 C009 C00C 108.9(4) . . ?
N1 C009 C00L 110.4(5) . . ?
C00C C009 C00L 110.3(5) . . ?
C00H C009 N1 105.1(5) . . ?
C00H C009 C00C 112.5(5) . . ?
C00H C009 C00L 109.5(5) . . ?
N3 N2 N1 172.5(6) . . ?
Si02 C00B H00A 109.5 . . ?
Si02 C00B H00B 109.5 . . ?
Si02 C00B H00C 109.5 . . ?
H00A C00B H00B 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C009 C00C H00D 109.5 . . ?
C009 C00C H00E 109.5 . . ?
C009 C00C H00F 109.5 . . ?
H00D C00C H00E 109.5 . . ?
H00D C00C H00F 109.5 . . ?
H00E C00C H00F 109.5 . . ?
Si03 C00E H00G 109.5 . . ?
Si03 C00E H00H 109.5 . . ?
Si03 C00E H00I 109.5 . . ?
H00G C00E H00H 109.5 . . ?
H00G C00E H00I 109.5 . . ?
H00H C00E H00I 109.5 . . ?
Si03 C00F H00J 109.5 . . ?
Si03 C00F H00K 109.5 . . ?
Si03 C00F H00L 109.5 . . ?
H00J C00F H00K 109.5 . . ?
H00J C00F H00L 109.5 . . ?
H00K C00F H00L 109.5 . . ?
Si02 C00G H00M 109.5 . . ?
Si02 C00G H00N 109.5 . . ?
Si02 C00G H00O 109.5 . . ?
H00M C00G H00N 109.5 . . ?
H00M C00G H00O 109.5 . . ?
H00N C00G H00O 109.5 . . ?
C009 C00H H00P 109.5 . . ?
C009 C00H H00Q 109.5 . . ?
C009 C00H H00R 109.5 . . ?
H00P C00H H00Q 109.5 . . ?
H00P C00H H00R 109.5 . . ?
H00Q C00H H00R 109.5 . . ?
Si04 C00I H00S 109.5 . . ?
Si04 C00I H00T 109.5 . . ?
Si04 C00I H00U 109.5 . . ?
H00S C00I H00T 109.5 . . ?
H00S C00I H00U 109.5 . . ?
H00T C00I H00U 109.5 . . ?
Si02 C00J H00V 109.5 . . ?
Si02 C00J H00W 109.5 . . ?
Si02 C00J H00X 109.5 . . ?
H00V C00J H00W 109.5 . . ?
H00V C00J H00X 109.5 . . ?
H00W C00J H00X 109.5 . . ?
Si05 C00K H00Y 109.5 . . ?
Si05 C00K H 109.5 . . ?
Si05 C00K HA 109.5 . . ?
H00Y C00K H 109.5 . . ?
H00Y C00K HA 109.5 . . ?
H C00K HA 109.5 . . ?
HB C00K HC 109.5 . . ?
HB C00K HD 109.5 . . ?
HC C00K HD 109.5 . . ?
Si1 C00K HB 109.5 . . ?
Si1 C00K HC 109.5 . . ?
Si1 C00K HD 109.5 . . ?
C009 C00L H00Z 109.5 . . ?
C009 C00L HE 109.5 . . ?
C009 C00L HF 109.5 . . ?
H00Z C00L HE 109.5 . . ?
H00Z C00L HF 109.5 . . ?
HE C00L HF 109.5 . . ?
Si03 C00M H00 109.5 . . ?
Si03 C00M HG 109.5 . . ?
Si03 C00M HH 109.5 . . ?
H00 C00M HG 109.5 . . ?
H00 C00M HH 109.5 . . ?
HG C00M HH 109.5 . . ?
Si04 C00N H1 109.5 . . ?
Si04 C00N HI 109.5 . . ?
Si04 C00N HJ 109.5 . . ?
H1 C00N HI 109.5 . . ?
H1 C00N HJ 109.5 . . ?
HI C00N HJ 109.5 . . ?
Si05 C00O H2 109.5 . . ?
Si05 C00O HK 109.5 . . ?
Si05 C00O HL 109.5 . . ?
H2 C00O HK 109.5 . . ?
H2 C00O HL 109.5 . . ?
HK C00O HL 109.5 . . ?
HM C00O HN 109.5 . . ?
HM C00O HO 109.5 . . ?
HN C00O HO 109.5 . . ?
Si1 C00O HM 109.5 . . ?
Si1 C00O HN 109.5 . . ?
Si1 C00O HO 109.5 . . ?
Si04 C00P H3 109.5 . . ?
Si04 C00P HP 109.5 . . ?
Si04 C00P HQ 109.5 . . ?
H3 C00P HP 109.5 . . ?
H3 C00P HQ 109.5 . . ?
HP C00P HQ 109.5 . . ?
Si05 C00Q H4 109.5 . . ?
Si05 C00Q HR 109.5 . . ?
Si05 C00Q HS 109.5 . . ?
H4 C00Q HR 109.5 . . ?
H4 C00Q HS 109.5 . . ?
HR C00Q HS 109.5 . . ?
C00O Si1 C00K 100.2(6) . . ?
C4 Si1 C00K 100.2(14) . . ?
C4 Si1 C00O 87.8(15) . . ?
N5A Si1 C00K 116.8(10) . . ?
N5A Si1 C00O 132.2(15) . . ?
N5A Si1 C4 112(2) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 Si2 C3 113(3) . . ?
C7 Si2 C16 110(3) . . ?
C7 Si2 N5A 114(2) . . ?
C16 Si2 C3 102(3) . . ?
N5A Si2 C3 109(3) . . ?
N5A Si2 C16 109(2) . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
Si1 N5A Fe1 113(2) . . ?
Si1 N5A Si2 126.7(13) . . ?
Si2 N5A Fe1 120(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
Fe1 N1 C009 C00C -109.0(5) . . . . ?
Fe1 N1 C009 C00H 11.7(7) . . . . ?
Fe1 N1 C009 C00L 129.7(5) . . . . ?
N1 Fe1 N5A Si1 -134(2) . . . . ?
N1 Fe1 N5A Si2 47(3) . . . . ?
N4 Fe1 N5A Si1 59(3) . . . . ?
N4 Fe1 N5A Si2 -120(2) . . . . ?
N2 N1 C009 C00C 78.5(5) . . . . ?
N2 N1 C009 C00H -160.8(4) . . . . ?
N2 N1 C009 C00L -42.8(6) . . . . ?
C00B Si02 N4 Fe1 127.5(3) . . . . ?
C00B Si02 N4 Si03 -44.3(4) . . . . ?
C00E Si03 N4 Fe1 -88.3(3) . . . . ?
C00E Si03 N4 Si02 83.6(3) . . . . ?
C00F Si03 N4 Fe1 150.2(3) . . . . ?
C00F Si03 N4 Si02 -37.9(4) . . . . ?
C00G Si02 N4 Fe1 7.9(3) . . . . ?
C00G Si02 N4 Si03 -163.9(3) . . . . ?
C00I Si04 N5 Fe1 -7.8(7) . . . . ?
C00I Si04 N5 Si05 170.2(5) . . . . ?
C00J Si02 N4 Fe1 -112.2(3) . . . . ?
C00J Si02 N4 Si03 76.0(4) . . . . ?
C00K Si05 N5 Fe1 -41.9(5) . . . . ?
C00K Si05 N5 Si04 140.1(5) . . . . ?
C00K Si1 N5A Fe1 1(3) . . . . ?
C00K Si1 N5A Si2 -180(2) . . . . ?
C00M Si03 N4 Fe1 30.9(4) . . . . ?
C00M Si03 N4 Si02 -157.2(3) . . . . ?
C00N Si04 N5 Fe1 -126.0(5) . . . . ?
C00N Si04 N5 Si05 52.0(7) . . . . ?
C00O Si05 N5 Fe1 -162.6(4) . . . . ?
C00O Si05 N5 Si04 19.3(7) . . . . ?
C00O Si1 N5A Fe1 137.4(15) . . . . ?
C00O Si1 N5A Si2 -43(4) . . . . ?
C00P Si04 N5 Fe1 111.1(5) . . . . ?
C00P Si04 N5 Si05 -70.9(7) . . . . ?
C00Q Si05 N5 Fe1 77.7(5) . . . . ?
C00Q Si05 N5 Si04 -100.4(6) . . . . ?
C4 Si1 N5A Fe1 -114(2) . . . . ?
C4 Si1 N5A Si2 65(4) . . . . ?
C3 Si2 N5A Fe1 -99(3) . . . . ?
C3 Si2 N5A Si1 82(4) . . . . ?
C7 Si2 N5A Fe1 28(4) . . . . ?
C7 Si2 N5A Si1 -152(3) . . . . ?
C16 Si2 N5A Fe1 151(3) . . . . ?
C16 Si2 N5A Si1 -28(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2283997'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H45 Fe N5 Si4'
_chemical_formula_sum            'C16 H45 Fe N5 Si4'
_chemical_formula_weight         475.78
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   8.7622(2)
_cell_length_b                   16.0342(7)
_cell_length_c                   20.4887(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.2450(10)
_cell_angle_gamma                90
_cell_volume                     2823.29(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8424
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.036
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0761 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9442.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.096
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_environment      ?
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5872
_reflns_number_total             7466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.085
_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)+(0.0388P)²+0.1676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(N4) = Uanis(N3)
2.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C),
 C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C),
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36428(2) 0.73746(2) 0.60031(2) 0.01390(6) Uani 1 1 d . . . . .
Si3 Si 0.50334(4) 0.78203(3) 0.47567(2) 0.01475(9) Uani 1 1 d . . . . .
Si4 Si 0.16838(5) 0.82990(3) 0.48084(2) 0.01655(10) Uani 1 1 d . . . . .
Si2 Si 0.32233(5) 0.54837(3) 0.60821(2) 0.02070(10) Uani 1 1 d . . . . .
Si1 Si 0.18869(5) 0.65778(3) 0.70567(2) 0.02027(10) Uani 1 1 d . . . . .
N3 N 0.54545(14) 0.78579(8) 0.67821(6) 0.01757(19) Uani 1 1 d . . . . .
N4 N 0.59980(14) 0.73127(8) 0.72031(6) 0.01757(19) Uani 1 1 d . . . . .
N1 N 0.28523(14) 0.64337(8) 0.64138(6) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.34876(13) 0.79058(8) 0.51550(6) 0.0143(2) Uani 1 1 d . . . . .
N5 N 0.64146(16) 0.67942(9) 0.75627(7) 0.0276(3) Uani 1 1 d . . . . .
C13 C 0.61529(17) 0.87238(10) 0.69500(7) 0.0183(3) Uani 1 1 d . . . . .
C10 C 0.04109(19) 0.75015(11) 0.43072(9) 0.0269(4) Uani 1 1 d . . . . .
H10A H 0.090113 0.730579 0.394431 0.040 Uiso 1 1 calc R U . . .
H10B H -0.060204 0.775056 0.412127 0.040 Uiso 1 1 calc R U . . .
H10C H 0.026548 0.702976 0.459296 0.040 Uiso 1 1 calc R U . . .
C9 C 0.60165(18) 0.88452(11) 0.46893(8) 0.0248(4) Uani 1 1 d . . . . .
H9A H 0.524824 0.925284 0.447298 0.037 Uiso 1 1 calc R U . . .
H9B H 0.682598 0.877526 0.442445 0.037 Uiso 1 1 calc R U . . .
H9C H 0.648948 0.904382 0.513530 0.037 Uiso 1 1 calc R U . . .
C7 C 0.65458(18) 0.70986(11) 0.52175(8) 0.0237(3) Uani 1 1 d . . . . .
H7A H 0.682736 0.727404 0.568371 0.036 Uiso 1 1 calc R U . . .
H7B H 0.747059 0.711438 0.501508 0.036 Uiso 1 1 calc R U . . .
H7C H 0.613185 0.652933 0.519522 0.036 Uiso 1 1 calc R U . . .
C16 C 0.50670(19) 0.93124(10) 0.65061(8) 0.0261(4) Uani 1 1 d . . . . .
H16A H 0.498944 0.914725 0.604020 0.039 Uiso 1 1 calc R U . . .
H16B H 0.547360 0.988222 0.656846 0.039 Uiso 1 1 calc R U . . .
H16C H 0.403405 0.928910 0.662172 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6183(2) 0.89201(11) 0.76796(8) 0.0266(4) Uani 1 1 d . . . . .
H14A H 0.512786 0.887522 0.776969 0.040 Uiso 1 1 calc R U . . .
H14B H 0.657312 0.948815 0.777839 0.040 Uiso 1 1 calc R U . . .
H14C H 0.686705 0.852332 0.796029 0.040 Uiso 1 1 calc R U . . .
C11 C 0.17977(19) 0.92108(11) 0.42534(9) 0.0282(4) Uani 1 1 d . . . . .
H11A H 0.242057 0.965289 0.450742 0.042 Uiso 1 1 calc R U . . .
H11B H 0.074686 0.941999 0.407799 0.042 Uiso 1 1 calc R U . . .
H11C H 0.228555 0.903829 0.388334 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4449(2) 0.73989(12) 0.38909(8) 0.0267(4) Uani 1 1 d . . . . .
H8A H 0.393688 0.685776 0.390500 0.040 Uiso 1 1 calc R U . . .
H8B H 0.537657 0.732979 0.369498 0.040 Uiso 1 1 calc R U . . .
H8C H 0.372954 0.778866 0.361977 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2694(2) 0.59182(14) 0.77997(8) 0.0354(4) Uani 1 1 d . . . . .
H2A H 0.258402 0.532754 0.767645 0.053 Uiso 1 1 calc R U . . .
H2B H 0.212157 0.603195 0.815612 0.053 Uiso 1 1 calc R U . . .
H2C H 0.379671 0.605025 0.795496 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2884(2) 0.55397(11) 0.51534(8) 0.0303(4) Uani 1 1 d . . . . .
H6A H 0.177621 0.563631 0.497652 0.045 Uiso 1 1 calc R U . . .
H6B H 0.320340 0.501330 0.497721 0.045 Uiso 1 1 calc R U . . .
H6C H 0.349471 0.599881 0.501974 0.045 Uiso 1 1 calc R U . . .
C1 C 0.2059(2) 0.76851(12) 0.73559(9) 0.0292(4) Uani 1 1 d . . . . .
H1A H 0.312785 0.779217 0.758879 0.044 Uiso 1 1 calc R U . . .
H1B H 0.134190 0.777897 0.766077 0.044 Uiso 1 1 calc R U . . .
H1C H 0.179626 0.806289 0.697451 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0661(2) 0.86485(14) 0.54810(9) 0.0382(5) Uani 1 1 d . . . . .
H12A H 0.051336 0.817089 0.576065 0.057 Uiso 1 1 calc R U . . .
H12B H -0.035490 0.888389 0.528068 0.057 Uiso 1 1 calc R U . . .
H12C H 0.128784 0.907398 0.575408 0.057 Uiso 1 1 calc R U . . .
C15 C 0.77813(18) 0.87342(11) 0.67940(9) 0.0291(4) Uani 1 1 d . . . . .
H15A H 0.843889 0.833142 0.707987 0.044 Uiso 1 1 calc R U . . .
H15B H 0.822729 0.929384 0.687533 0.044 Uiso 1 1 calc R U . . .
H15C H 0.772641 0.858387 0.632637 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1970(2) 0.46113(12) 0.62761(11) 0.0418(5) Uani 1 1 d . . . . .
H4A H 0.216906 0.451654 0.675776 0.063 Uiso 1 1 calc R U . . .
H4B H 0.220966 0.410278 0.605055 0.063 Uiso 1 1 calc R U . . .
H4C H 0.087226 0.475693 0.612158 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5287(2) 0.51687(12) 0.64090(9) 0.0345(4) Uani 1 1 d . . . . .
H5A H 0.598891 0.560025 0.629996 0.052 Uiso 1 1 calc R U . . .
H5B H 0.550157 0.463945 0.620522 0.052 Uiso 1 1 calc R U . . .
H5C H 0.545199 0.510145 0.689313 0.052 Uiso 1 1 calc R U . . .
C3 C -0.02368(19) 0.63526(13) 0.68101(10) 0.0339(4) Uani 1 1 d . . . . .
H3A H -0.070522 0.673041 0.645043 0.051 Uiso 1 1 calc R U . . .
H3B H -0.073500 0.643498 0.719392 0.051 Uiso 1 1 calc R U . . .
H3C H -0.038567 0.577419 0.665631 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N3 2.1633(13) . ?
Fe1 N1 1.9212(12) . ?
Fe1 N2 1.9162(12) . ?
Si3 N2 1.7176(12) . ?
Si3 C9 1.8730(17) . ?
Si3 C7 1.8704(16) . ?
Si3 C8 1.8739(16) . ?
Si4 N2 1.7211(12) . ?
Si4 C10 1.8673(17) . ?
Si4 C11 1.8668(17) . ?
Si4 C12 1.8705(17) . ?
Si2 N1 1.7245(13) . ?
Si2 C6 1.8699(17) . ?
Si2 C4 1.8686(19) . ?
Si2 C5 1.8713(18) . ?
Si1 N1 1.7143(12) . ?
Si1 C2 1.8751(18) . ?
Si1 C1 1.8747(19) . ?
Si1 C3 1.8660(17) . ?
N3 N4 1.2549(18) . ?
N3 C13 1.529(2) . ?
N4 N5 1.1235(18) . ?
C13 C16 1.512(2) . ?
C13 C14 1.523(2) . ?
C13 C15 1.522(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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 N3 103.51(5) . . ?
N2 Fe1 N3 114.96(5) . . ?
N2 Fe1 N1 141.11(5) . . ?
N2 Si3 C9 112.43(7) . . ?
N2 Si3 C7 110.88(7) . . ?
N2 Si3 C8 112.55(7) . . ?
C9 Si3 C8 106.93(8) . . ?
C7 Si3 C9 106.81(8) . . ?
C7 Si3 C8 106.89(8) . . ?
N2 Si4 C10 112.21(7) . . ?
N2 Si4 C11 112.60(7) . . ?
N2 Si4 C12 109.83(7) . . ?
C10 Si4 C12 106.84(9) . . ?
C11 Si4 C10 107.37(8) . . ?
C11 Si4 C12 107.72(9) . . ?
N1 Si2 C6 110.72(7) . . ?
N1 Si2 C4 114.43(8) . . ?
N1 Si2 C5 109.91(8) . . ?
C6 Si2 C5 109.14(8) . . ?
C4 Si2 C6 105.60(9) . . ?
C4 Si2 C5 106.80(10) . . ?
N1 Si1 C2 112.55(8) . . ?
N1 Si1 C1 111.02(7) . . ?
N1 Si1 C3 112.41(8) . . ?
C1 Si1 C2 105.97(9) . . ?
C3 Si1 C2 107.99(9) . . ?
C3 Si1 C1 106.50(8) . . ?
N4 N3 Fe1 112.53(10) . . ?
N4 N3 C13 113.34(12) . . ?
C13 N3 Fe1 134.04(9) . . ?
N5 N4 N3 175.87(16) . . ?
Si2 N1 Fe1 114.16(6) . . ?
Si1 N1 Fe1 120.31(7) . . ?
Si1 N1 Si2 125.52(8) . . ?
Si3 N2 Fe1 118.18(7) . . ?
Si3 N2 Si4 125.38(7) . . ?
Si4 N2 Fe1 115.73(6) . . ?
C16 C13 N3 104.72(12) . . ?
C16 C13 C14 110.48(13) . . ?
C16 C13 C15 111.88(14) . . ?
C14 C13 N3 109.76(12) . . ?
C15 C13 N3 108.24(12) . . ?
C15 C13 C14 111.50(13) . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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 N3 C13 C16 11.18(18) . . . . ?
Fe1 N3 C13 C14 129.79(12) . . . . ?
Fe1 N3 C13 C15 -108.31(14) . . . . ?
N4 N3 C13 C16 -164.97(12) . . . . ?
N4 N3 C13 C14 -46.36(16) . . . . ?
N4 N3 C13 C15 75.54(16) . . . . ?
C10 Si4 N2 Fe1 -87.21(9) . . . . ?
C10 Si4 N2 Si3 82.92(11) . . . . ?
C9 Si3 N2 Fe1 -113.46(8) . . . . ?
C9 Si3 N2 Si4 76.63(11) . . . . ?
C7 Si3 N2 Fe1 6.04(10) . . . . ?
C7 Si3 N2 Si4 -163.87(9) . . . . ?
C11 Si4 N2 Fe1 151.51(8) . . . . ?
C11 Si4 N2 Si3 -38.36(12) . . . . ?
C8 Si3 N2 Fe1 125.71(8) . . . . ?
C8 Si3 N2 Si4 -44.20(12) . . . . ?
C2 Si1 N1 Fe1 -128.28(9) . . . . ?
C2 Si1 N1 Si2 51.17(12) . . . . ?
C6 Si2 N1 Fe1 -42.54(10) . . . . ?
C6 Si2 N1 Si1 137.99(9) . . . . ?
C1 Si1 N1 Fe1 -9.67(11) . . . . ?
C1 Si1 N1 Si2 169.78(9) . . . . ?
C12 Si4 N2 Fe1 31.47(11) . . . . ?
C12 Si4 N2 Si3 -158.40(10) . . . . ?
C4 Si2 N1 Fe1 -161.72(9) . . . . ?
C4 Si2 N1 Si1 18.80(13) . . . . ?
C5 Si2 N1 Fe1 78.12(9) . . . . ?
C5 Si2 N1 Si1 -101.35(10) . . . . ?
C3 Si1 N1 Fe1 109.51(9) . . . . ?
C3 Si1 N1 Si2 -71.04(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2283999'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H45 Fe N3 Si4'
_chemical_formula_sum            'C16 H45 Fe N3 Si4'
_chemical_formula_weight         447.76
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3458(4)
_cell_length_b                   19.5220(7)
_cell_length_c                   15.2414(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.253(2)
_cell_angle_gamma                90
_cell_volume                     2669.64(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.964
_cell_measurement_theta_min      2.498
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0735 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.9216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -2.00 0.0850
-1.00 -1.00 2.00 0.1040
0.00 1.00 1.00 0.0810
1.00 2.00 -2.00 0.0920
0.00 1.00 2.00 0.0930
0.00 -1.00 -2.00 0.0910
0.00 0.00 1.00 0.0980
0.00 1.00 -1.00 0.0650
-1.00 -2.00 -2.00 0.0600
1.00 2.00 2.00 0.0990
-1.00 -1.00 -2.00 0.0330
1.00 2.00 1.00 0.0930
1.00 0.00 2.00 0.1220
0.00 -2.00 1.00 0.1220
0.00 2.00 -1.00 0.0670
-1.00 1.00 -2.00 0.0280
-1.00 2.00 -2.00 0.0350
1.00 0.00 1.00 0.1210
-2.00 1.00 -2.00 0.0360
2.00 2.00 1.00 0.1000
-1.00 2.00 -1.00 0.0450
1.00 -2.00 1.00 0.1320
2.00 1.00 1.00 0.1060
-2.00 -2.00 -1.00 0.0420
2.00 -2.00 1.00 0.1260
-2.00 2.00 -1.00 0.0400
0.00 1.00 0.00 0.0900
0.00 -1.00 0.00 0.1320
2.00 0.00 -1.00 0.1150
2.00 -2.00 -1.00 0.1230
1.00 -2.00 -1.00 0.1340
-1.00 1.00 2.00 0.1070
0.00 -1.00 2.00 0.1160
0.00 -1.00 1.00 0.1230

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.183
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_environment      ?
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5572
_reflns_number_total             7221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.132
_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)+(0.0578P)²+0.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1139
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Fe1-N008 \\sim Fe1-N3
 with sigma of 0.02
 Si4-C12 \\sim Si4-C00P
 with sigma of 0.02
 N008-C13 \\sim N3-C13
 with sigma of 0.02
 Si4-N008 \\sim Si4-N3
 with sigma of 0.04
 N008-C12 \\sim N3-C00P
 with sigma of 0.02
 C13-C12 \\sim C13-C00P
 with sigma of 0.04
 Fe1-C12 \\sim Fe1-C00P
 with sigma of 0.04
2. Others
 Sof(C00P)=Sof(H00A)=Sof(H00B)=Sof(N3)=Sof(H3)=1-FVAR(1)
 Sof(N008)=Sof(H008)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N008(H008), N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C00P(H00A,H00B)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C15(H15A,
 H15B,H15C), C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C2(H2A,
 H2B,H2C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34552(3) 0.26809(2) 0.35700(2) 0.01998(9) Uani 1 1 d D . . . .
Si2 Si 0.05672(6) 0.34989(2) 0.35242(4) 0.02314(12) Uani 1 1 d . . . . .
Si3 Si 0.26130(6) 0.11173(2) 0.30218(4) 0.02552(13) Uani 1 1 d . . . . .
Si1 Si 0.20769(6) 0.36880(3) 0.20010(4) 0.02646(13) Uani 1 1 d . . . . .
Si4 Si 0.57358(6) 0.15788(2) 0.40917(4) 0.03274(15) Uani 1 1 d D . . . .
N1 N 0.19543(16) 0.33502(7) 0.30158(10) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.39154(17) 0.17218(7) 0.35258(11) 0.0243(3) Uani 1 1 d . . . . .
N008 N 0.5657(2) 0.29776(11) 0.4399(2) 0.0222(7) Uani 0.763(7) 1 d D . P A 1
H008 H 0.626855 0.305946 0.396566 0.027 Uiso 0.763(7) 1 calc R U P A 1
C13 C 0.5833(2) 0.36171(10) 0.50024(16) 0.0370(5) Uani 1 1 d D . . . .
C5 C -0.1360(2) 0.34399(12) 0.27269(16) 0.0415(5) Uani 1 1 d . . . . .
H5A H -0.152658 0.382168 0.229252 0.062 Uiso 1 1 calc R U . . .
H5B H -0.209103 0.346172 0.307854 0.062 Uiso 1 1 calc R U . . .
H5C H -0.147150 0.300537 0.239252 0.062 Uiso 1 1 calc R U . . .
C6 C 0.0645(2) 0.28366(11) 0.44212(15) 0.0352(5) Uani 1 1 d . . . . .
H6A H 0.042327 0.238560 0.413273 0.053 Uiso 1 1 calc R U . . .
H6B H -0.009138 0.294567 0.474875 0.053 Uiso 1 1 calc R U . . .
H6C H 0.164380 0.283109 0.485274 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6091(3) 0.08282(11) 0.48709(17) 0.0454(6) Uani 1 1 d . . . . .
H10A H 0.551577 0.087546 0.531529 0.068 Uiso 1 1 calc R U . . .
H10B H 0.715579 0.080462 0.519405 0.068 Uiso 1 1 calc R U . . .
H10C H 0.578951 0.040843 0.451452 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1653(3) 0.07669(11) 0.38435(18) 0.0441(6) Uani 1 1 d . . . . .
H8A H 0.239150 0.056531 0.436748 0.066 Uiso 1 1 calc R U . . .
H8B H 0.093919 0.041406 0.354029 0.066 Uiso 1 1 calc R U . . .
H8C H 0.112312 0.113690 0.405514 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0707(3) 0.43686(11) 0.40688(18) 0.0461(6) Uani 1 1 d . . . . .
H4A H 0.171452 0.443438 0.447520 0.069 Uiso 1 1 calc R U . . .
H4B H -0.001854 0.440373 0.442292 0.069 Uiso 1 1 calc R U . . .
H4C H 0.049760 0.472155 0.359256 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3441(2) 0.03684(10) 0.25697(16) 0.0375(5) Uani 1 1 d . . . . .
H9A H 0.401358 0.053234 0.216218 0.056 Uiso 1 1 calc R U . . .
H9B H 0.264166 0.006511 0.223017 0.056 Uiso 1 1 calc R U . . .
H9C H 0.410159 0.011613 0.308039 0.056 Uiso 1 1 calc R U . . .
C1 C 0.3688(3) 0.32978(13) 0.16774(17) 0.0462(6) Uani 1 1 d . . . . .
H1A H 0.461818 0.341270 0.214065 0.069 Uiso 1 1 calc R U . . .
H1B H 0.372120 0.347743 0.108295 0.069 Uiso 1 1 calc R U . . .
H1C H 0.356929 0.279895 0.163935 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0380(3) 0.35195(13) 0.10408(15) 0.0456(6) Uani 1 1 d . . . . .
H3A H 0.013112 0.303119 0.102726 0.068 Uiso 1 1 calc R U . . .
H3B H 0.056912 0.364886 0.046205 0.068 Uiso 1 1 calc R U . . .
H3C H -0.045379 0.378960 0.112756 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4735(3) 0.36550(12) 0.55606(16) 0.0451(6) Uani 1 1 d . . . . .
H15A H 0.482472 0.410019 0.586836 0.068 Uiso 1 1 calc R U . . .
H15B H 0.494564 0.328856 0.601833 0.068 Uiso 1 1 calc R U . . .
H15C H 0.372083 0.360092 0.515809 0.068 Uiso 1 1 calc R U . . .
C14 C 0.5521(3) 0.41798(11) 0.42952(18) 0.0505(6) Uani 1 1 d . . . . .
H14A H 0.620877 0.413819 0.391638 0.076 Uiso 1 1 calc R U . . .
H14B H 0.566037 0.462615 0.460178 0.076 Uiso 1 1 calc R U . . .
H14C H 0.449277 0.414054 0.390828 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6967(3) 0.15281(11) 0.3329(2) 0.0506(7) Uani 1 1 d . . . . .
H11A H 0.671126 0.112120 0.294004 0.076 Uiso 1 1 calc R U . . .
H11B H 0.800815 0.149739 0.369875 0.076 Uiso 1 1 calc R U . . .
H11C H 0.683404 0.193892 0.294505 0.076 Uiso 1 1 calc R U . . .
C7 C 0.1186(3) 0.15043(12) 0.20453(19) 0.0591(8) Uani 1 1 d . . . . .
H7A H 0.070299 0.188779 0.226451 0.089 Uiso 1 1 calc R U . . .
H7B H 0.043701 0.115846 0.176574 0.089 Uiso 1 1 calc R U . . .
H7C H 0.166560 0.167068 0.159064 0.089 Uiso 1 1 calc R U . . .
C2 C 0.2363(3) 0.46395(11) 0.20569(18) 0.0518(7) Uani 1 1 d . . . . .
H2A H 0.154547 0.485888 0.223748 0.078 Uiso 1 1 calc R U . . .
H2B H 0.238082 0.480991 0.145524 0.078 Uiso 1 1 calc R U . . .
H2C H 0.331149 0.474695 0.250705 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7423(3) 0.36842(14) 0.5605(2) 0.0672(9) Uani 1 1 d . . . . .
H16A H 0.811715 0.358945 0.524206 0.101 Uiso 1 1 calc R U . . .
H16B H 0.759189 0.335587 0.610971 0.101 Uiso 1 1 calc R U . . .
H16C H 0.758766 0.415041 0.585053 0.101 Uiso 1 1 calc R U . . .
C12 C 0.6256(3) 0.23395(13) 0.4915(2) 0.0282(7) Uani 0.763(7) 1 d D . P A 1
H12A H 0.582251 0.227839 0.543244 0.034 Uiso 0.763(7) 1 calc R U P A 1
H12B H 0.735255 0.237116 0.516137 0.034 Uiso 0.763(7) 1 calc R U P A 1
C00P C 0.6514(8) 0.2472(4) 0.4506(8) 0.020(2) Uani 0.237(7) 1 d D . P A 2
H00A H 0.742594 0.243096 0.502421 0.024 Uiso 0.237(7) 1 calc R U P A 2
H00B H 0.676200 0.272635 0.400583 0.024 Uiso 0.237(7) 1 calc R U P A 2
N3 N 0.5318(7) 0.2832(3) 0.4798(5) 0.0154(19) Uani 0.237(7) 1 d D . P A 2
H3 H 0.512530 0.260898 0.534444 0.019 Uiso 0.237(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.9302(14) . ?
Fe1 N2 1.9264(14) . ?
Fe1 N008 2.171(2) . ?
Fe1 N3 2.190(6) . ?
Si2 N1 1.7110(15) . ?
Si2 C5 1.873(2) . ?
Si2 C6 1.868(2) . ?
Si2 C4 1.878(2) . ?
Si3 N2 1.7150(15) . ?
Si3 C8 1.863(2) . ?
Si3 C9 1.873(2) . ?
Si3 C7 1.858(2) . ?
Si1 N1 1.7145(15) . ?
Si1 C1 1.873(2) . ?
Si1 C3 1.862(2) . ?
Si1 C2 1.875(2) . ?
Si4 N2 1.7014(16) . ?
Si4 C10 1.857(2) . ?
Si4 C11 1.853(3) . ?
Si4 C12 1.917(3) . ?
Si4 C00P 1.926(7) . ?
N008 H008 1.0000 . ?
N008 C13 1.532(3) . ?
N008 C12 1.495(4) . ?
C13 C15 1.507(3) . ?
C13 C14 1.509(3) . ?
C13 C16 1.519(3) . ?
C13 N3 1.610(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P N3 1.491(11) . ?
N3 H3 1.0000 . ?

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 N008 121.91(7) . . ?
N1 Fe1 N3 126.08(15) . . ?
N2 Fe1 N1 141.69(6) . . ?
N2 Fe1 N008 95.46(7) . . ?
N2 Fe1 N3 91.68(15) . . ?
N1 Si2 C5 114.12(9) . . ?
N1 Si2 C6 109.56(8) . . ?
N1 Si2 C4 112.69(9) . . ?
C5 Si2 C4 106.11(11) . . ?
C6 Si2 C5 105.40(10) . . ?
C6 Si2 C4 108.57(11) . . ?
N2 Si3 C8 111.50(10) . . ?
N2 Si3 C9 112.79(9) . . ?
N2 Si3 C7 109.83(9) . . ?
C8 Si3 C9 106.68(10) . . ?
C7 Si3 C8 108.36(13) . . ?
C7 Si3 C9 107.49(12) . . ?
N1 Si1 C1 110.05(9) . . ?
N1 Si1 C3 112.57(9) . . ?
N1 Si1 C2 112.62(10) . . ?
C1 Si1 C2 107.46(12) . . ?
C3 Si1 C1 106.98(11) . . ?
C3 Si1 C2 106.86(12) . . ?
N2 Si4 C10 115.35(9) . . ?
N2 Si4 C11 113.53(11) . . ?
N2 Si4 C12 103.83(10) . . ?
N2 Si4 C00P 104.5(2) . . ?
C10 Si4 C12 103.05(13) . . ?
C10 Si4 C00P 121.4(3) . . ?
C11 Si4 C10 109.13(11) . . ?
C11 Si4 C12 111.32(15) . . ?
C11 Si4 C00P 90.6(3) . . ?
Si2 N1 Fe1 117.81(8) . . ?
Si2 N1 Si1 126.42(9) . . ?
Si1 N1 Fe1 115.55(8) . . ?
Si3 N2 Fe1 123.17(8) . . ?
Si4 N2 Fe1 110.07(7) . . ?
Si4 N2 Si3 126.71(8) . . ?
Fe1 N008 H008 106.4 . . ?
C13 N008 Fe1 119.44(14) . . ?
C13 N008 H008 106.4 . . ?
C12 N008 Fe1 103.76(17) . . ?
C12 N008 H008 106.4 . . ?
C12 N008 C13 113.7(2) . . ?
C15 C13 N008 113.8(2) . . ?
C15 C13 C14 110.00(19) . . ?
C15 C13 C16 111.1(2) . . ?
C15 C13 N3 86.7(3) . . ?
C14 C13 N008 101.4(2) . . ?
C14 C13 C16 109.2(2) . . ?
C14 C13 N3 124.5(3) . . ?
C16 C13 N008 110.80(17) . . ?
C16 C13 N3 112.8(3) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C12 H12A 110.1 . . ?
Si4 C12 H12B 110.1 . . ?
N008 C12 Si4 108.2(2) . . ?
N008 C12 H12A 110.1 . . ?
N008 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
Si4 C00P H00A 110.5 . . ?
Si4 C00P H00B 110.5 . . ?
H00A C00P H00B 108.7 . . ?
N3 C00P Si4 106.2(6) . . ?
N3 C00P H00A 110.5 . . ?
N3 C00P H00B 110.5 . . ?
Fe1 N3 H3 111.6 . . ?
C13 N3 Fe1 114.6(4) . . ?
C13 N3 H3 111.6 . . ?
C00P N3 Fe1 99.4(5) . . ?
C00P N3 C13 107.4(6) . . ?
C00P N3 H3 111.6 . . ?

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 N008 C13 C15 47.3(3) . . . . ?
Fe1 N008 C13 C14 -70.8(2) . . . . ?
Fe1 N008 C13 C16 173.3(2) . . . . ?
Fe1 N008 C12 Si4 41.8(3) . . . . ?
Si4 C00P N3 Fe1 -51.9(7) . . . . ?
Si4 C00P N3 C13 -171.5(4) . . . . ?
C13 N008 C12 Si4 173.15(17) . . . . ?
C5 Si2 N1 Fe1 -128.33(10) . . . . ?
C5 Si2 N1 Si1 46.10(14) . . . . ?
C6 Si2 N1 Fe1 -10.44(12) . . . . ?
C6 Si2 N1 Si1 163.99(11) . . . . ?
C10 Si4 N2 Fe1 134.93(11) . . . . ?
C10 Si4 N2 Si3 -42.38(16) . . . . ?
C8 Si3 N2 Fe1 -88.43(13) . . . . ?
C8 Si3 N2 Si4 88.56(14) . . . . ?
C4 Si2 N1 Fe1 110.55(12) . . . . ?
C4 Si2 N1 Si1 -75.02(14) . . . . ?
C9 Si3 N2 Fe1 151.57(11) . . . . ?
C9 Si3 N2 Si4 -31.44(16) . . . . ?
C1 Si1 N1 Fe1 0.54(13) . . . . ?
C1 Si1 N1 Si2 -174.00(12) . . . . ?
C3 Si1 N1 Fe1 119.77(11) . . . . ?
C3 Si1 N1 Si2 -54.77(14) . . . . ?
C15 C13 N3 Fe1 90.6(4) . . . . ?
C15 C13 N3 C00P -160.0(7) . . . . ?
C14 C13 N3 Fe1 -21.5(6) . . . . ?
C14 C13 N3 C00P 87.9(7) . . . . ?
C11 Si4 N2 Fe1 -98.06(11) . . . . ?
C11 Si4 N2 Si3 84.62(14) . . . . ?
C7 Si3 N2 Fe1 31.70(16) . . . . ?
C7 Si3 N2 Si4 -151.31(15) . . . . ?
C2 Si1 N1 Fe1 -119.33(11) . . . . ?
C2 Si1 N1 Si2 66.12(14) . . . . ?
C16 C13 N3 Fe1 -157.8(3) . . . . ?
C16 C13 N3 C00P -48.4(8) . . . . ?
C12 Si4 N2 Fe1 22.97(16) . . . . ?
C12 Si4 N2 Si3 -154.34(16) . . . . ?
C12 N008 C13 C15 -75.9(3) . . . . ?
C12 N008 C13 C14 166.1(3) . . . . ?
C12 N008 C13 C16 50.2(4) . . . . ?
C00P Si4 N2 Fe1 -1.0(4) . . . . ?
C00P Si4 N2 Si3 -178.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2284001'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H45 Fe N5 Si4'
_chemical_formula_sum            'C16 H45 Fe N5 Si4'
_chemical_formula_weight         475.78
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   8.7573(5)
_cell_length_b                   16.0324(7)
_cell_length_c                   20.4625(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.169(2)
_cell_angle_gamma                90
_cell_volume                     2818.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    80.00
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1479 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.9457.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0170
0.00 -2.00 1.00 0.0380
1.00 2.00 0.00 0.0340
-1.00 -2.00 0.00 0.0490
-1.00 2.00 -1.00 0.0590
1.00 -1.00 -1.00 0.0400
1.00 1.00 -2.00 0.0370
1.00 -2.00 -1.00 0.0350
0.00 -1.00 -2.00 0.0170
0.00 1.00 2.00 0.0140
0.00 1.00 -2.00 0.0420
-2.00 -1.00 -2.00 0.0510
1.00 0.00 1.00 0.0370

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.034
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35127
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_environment      ?
_diffrn_ambient_temperature      80.0
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4409
_reflns_number_total             5531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²+0.8197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2)
2.a Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C10(H10A,H10B,H10C), C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C),
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.36417(3) 0.73752(2) 0.60023(2) 0.01145(8) Uani 1 1 d . . . . .
Si4 Si 0.50368(6) 0.78207(3) 0.47548(3) 0.01235(12) Uani 1 1 d . . . . .
Si3 Si 0.16818(6) 0.82992(3) 0.48056(3) 0.01381(13) Uani 1 1 d . . . . .
Si2 Si 0.32266(7) 0.54824(3) 0.60818(3) 0.01688(13) Uani 1 1 d . . . . .
Si1 Si 0.18818(7) 0.65777(3) 0.70570(3) 0.01663(13) Uani 1 1 d . . . . .
N1 N 0.54491(19) 0.78585(9) 0.67803(7) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.59986(19) 0.73143(9) 0.72058(8) 0.0143(3) Uani 1 1 d . . . . .
N5 N 0.34887(18) 0.79066(9) 0.51530(7) 0.0121(3) Uani 1 1 d . . . . .
N4 N 0.28494(19) 0.64345(9) 0.64131(8) 0.0137(4) Uani 1 1 d . . . . .
N3 N 0.6412(2) 0.67941(10) 0.75646(8) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.6157(2) 0.87265(11) 0.69496(9) 0.0147(4) Uani 1 1 d . . . . .
C16 C 0.6550(2) 0.70999(12) 0.52167(10) 0.0190(5) Uani 1 1 d . . . . .
H16A H 0.686222 0.728997 0.567850 0.029 Uiso 1 1 calc R U . . .
H16B H 0.745807 0.709739 0.500243 0.029 Uiso 1 1 calc R U . . .
H16C H 0.612114 0.653469 0.521129 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0408(2) 0.74985(12) 0.43032(10) 0.0218(5) Uani 1 1 d . . . . .
H12A H 0.089342 0.730800 0.393655 0.033 Uiso 1 1 calc R U . . .
H12B H -0.061012 0.774473 0.412183 0.033 Uiso 1 1 calc R U . . .
H12C H 0.027391 0.702351 0.458826 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6023(2) 0.88469(12) 0.46915(10) 0.0205(5) Uani 1 1 d . . . . .
H14A H 0.525197 0.925931 0.448574 0.031 Uiso 1 1 calc R U . . .
H14B H 0.681791 0.878143 0.441760 0.031 Uiso 1 1 calc R U . . .
H14C H 0.651569 0.903658 0.513792 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4456(3) 0.74014(13) 0.38883(10) 0.0219(5) Uani 1 1 d . . . . .
H15A H 0.393251 0.686302 0.390131 0.033 Uiso 1 1 calc R U . . .
H15B H 0.538506 0.732716 0.369391 0.033 Uiso 1 1 calc R U . . .
H15C H 0.374513 0.779465 0.361623 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1795(3) 0.92128(12) 0.42512(10) 0.0232(5) Uani 1 1 d . . . . .
H11A H 0.243060 0.965125 0.450425 0.035 Uiso 1 1 calc R U . . .
H11B H 0.074503 0.942706 0.408176 0.035 Uiso 1 1 calc R U . . .
H11C H 0.226924 0.903952 0.387659 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6190(3) 0.89222(13) 0.76799(10) 0.0220(5) Uani 1 1 d . . . . .
H2A H 0.513435 0.888201 0.777076 0.033 Uiso 1 1 calc R U . . .
H2B H 0.658957 0.948849 0.777942 0.033 Uiso 1 1 calc R U . . .
H2C H 0.686848 0.852220 0.795987 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5069(3) 0.93138(12) 0.65043(10) 0.0211(5) Uani 1 1 d . . . . .
H4A H 0.501050 0.915491 0.603764 0.032 Uiso 1 1 calc R U . . .
H4B H 0.546295 0.988572 0.657285 0.032 Uiso 1 1 calc R U . . .
H4C H 0.403011 0.928141 0.661393 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2053(3) 0.76876(13) 0.73554(10) 0.0235(5) Uani 1 1 d . . . . .
H6A H 0.311766 0.779255 0.759454 0.035 Uiso 1 1 calc R U . . .
H6B H 0.132279 0.778484 0.765481 0.035 Uiso 1 1 calc R U . . .
H6C H 0.180773 0.806473 0.697244 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2892(3) 0.55374(12) 0.51535(10) 0.0242(5) Uani 1 1 d . . . . .
H10A H 0.178369 0.563193 0.497602 0.036 Uiso 1 1 calc R U . . .
H10B H 0.321606 0.501156 0.497768 0.036 Uiso 1 1 calc R U . . .
H10C H 0.350077 0.599774 0.501962 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7784(2) 0.87346(12) 0.67936(11) 0.0232(5) Uani 1 1 d . . . . .
H3A H 0.843374 0.832397 0.707403 0.035 Uiso 1 1 calc R U . . .
H3B H 0.823914 0.929117 0.688266 0.035 Uiso 1 1 calc R U . . .
H3C H 0.772712 0.859398 0.632345 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0652(3) 0.86499(15) 0.54785(11) 0.0311(6) Uani 1 1 d . . . . .
H13A H 0.046571 0.816868 0.574781 0.047 Uiso 1 1 calc R U . . .
H13B H -0.034542 0.890516 0.527722 0.047 Uiso 1 1 calc R U . . .
H13C H 0.129616 0.905950 0.576255 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5289(3) 0.51725(13) 0.64107(11) 0.0282(5) Uani 1 1 d . . . . .
H8A H 0.598851 0.560836 0.630598 0.042 Uiso 1 1 calc R U . . .
H8B H 0.551247 0.464664 0.620388 0.042 Uiso 1 1 calc R U . . .
H8C H 0.544728 0.510006 0.689468 0.042 Uiso 1 1 calc R U . . .
C7 C -0.0243(3) 0.63505(14) 0.68101(12) 0.0286(5) Uani 1 1 d . . . . .
H7A H -0.070902 0.672207 0.644536 0.043 Uiso 1 1 calc R U . . .
H7B H -0.074589 0.644080 0.719253 0.043 Uiso 1 1 calc R U . . .
H7C H -0.039036 0.576933 0.666290 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1974(3) 0.46071(13) 0.62773(12) 0.0334(6) Uani 1 1 d . . . . .
H9A H 0.214231 0.452753 0.676078 0.050 Uiso 1 1 calc R U . . .
H9B H 0.224538 0.409357 0.606635 0.050 Uiso 1 1 calc R U . . .
H9C H 0.087720 0.474177 0.610696 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2688(3) 0.59198(14) 0.78019(10) 0.0291(5) Uani 1 1 d . . . . .
H5A H 0.257975 0.532882 0.767948 0.044 Uiso 1 1 calc R U . . .
H5B H 0.211495 0.603437 0.815861 0.044 Uiso 1 1 calc R U . . .
H5C H 0.379134 0.605254 0.795694 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1596(16) . ?
Fe1 N5 1.9167(15) . ?
Fe1 N4 1.9205(15) . ?
Si4 N5 1.7171(16) . ?
Si4 C16 1.871(2) . ?
Si4 C14 1.874(2) . ?
Si4 C15 1.872(2) . ?
Si3 N5 1.7232(16) . ?
Si3 C12 1.872(2) . ?
Si3 C11 1.867(2) . ?
Si3 C13 1.873(2) . ?
Si2 N4 1.7279(16) . ?
Si2 C10 1.867(2) . ?
Si2 C8 1.868(2) . ?
Si2 C9 1.872(2) . ?
Si1 N4 1.7145(16) . ?
Si1 C6 1.878(2) . ?
Si1 C7 1.867(2) . ?
Si1 C5 1.876(2) . ?
N1 N2 1.260(2) . ?
N1 C1 1.535(2) . ?
N2 N3 1.124(2) . ?
C1 C2 1.522(3) . ?
C1 C4 1.512(3) . ?
C1 C3 1.519(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
N5 Fe1 N1 114.93(6) . . ?
N5 Fe1 N4 141.09(7) . . ?
N4 Fe1 N1 103.56(6) . . ?
N5 Si4 C16 110.90(8) . . ?
N5 Si4 C14 112.29(9) . . ?
N5 Si4 C15 112.54(9) . . ?
C16 Si4 C14 106.64(10) . . ?
C16 Si4 C15 107.02(9) . . ?
C15 Si4 C14 107.10(9) . . ?
N5 Si3 C12 112.21(9) . . ?
N5 Si3 C11 112.62(9) . . ?
N5 Si3 C13 109.93(9) . . ?
C12 Si3 C13 106.80(11) . . ?
C11 Si3 C12 107.49(9) . . ?
C11 Si3 C13 107.52(10) . . ?
N4 Si2 C10 110.68(8) . . ?
N4 Si2 C8 109.79(9) . . ?
N4 Si2 C9 114.46(10) . . ?
C10 Si2 C8 109.23(11) . . ?
C10 Si2 C9 105.65(11) . . ?
C8 Si2 C9 106.82(11) . . ?
N4 Si1 C6 110.89(9) . . ?
N4 Si1 C7 112.40(9) . . ?
N4 Si1 C5 112.64(9) . . ?
C7 Si1 C6 106.58(10) . . ?
C7 Si1 C5 107.99(10) . . ?
C5 Si1 C6 105.95(10) . . ?
N2 N1 Fe1 112.84(12) . . ?
N2 N1 C1 112.83(15) . . ?
C1 N1 Fe1 134.24(12) . . ?
N3 N2 N1 175.35(19) . . ?
Si4 N5 Fe1 118.14(9) . . ?
Si4 N5 Si3 125.44(9) . . ?
Si3 N5 Fe1 115.70(8) . . ?
Si2 N4 Fe1 114.16(8) . . ?
Si1 N4 Fe1 120.36(8) . . ?
Si1 N4 Si2 125.47(9) . . ?
C2 C1 N1 109.80(15) . . ?
C4 C1 N1 104.41(15) . . ?
C4 C1 C2 110.69(16) . . ?
C4 C1 C3 112.00(17) . . ?
C3 C1 N1 108.32(15) . . ?
C3 C1 C2 111.35(17) . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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 C1 C2 130.03(16) . . . . ?
Fe1 N1 C1 C4 11.3(2) . . . . ?
Fe1 N1 C1 C3 -108.18(18) . . . . ?
N2 N1 C1 C2 -46.3(2) . . . . ?
N2 N1 C1 C4 -164.98(16) . . . . ?
N2 N1 C1 C3 75.5(2) . . . . ?
C16 Si4 N5 Fe1 5.97(12) . . . . ?
C16 Si4 N5 Si3 -163.86(10) . . . . ?
C12 Si3 N5 Fe1 -87.16(11) . . . . ?
C12 Si3 N5 Si4 82.89(13) . . . . ?
C14 Si4 N5 Fe1 -113.23(10) . . . . ?
C14 Si4 N5 Si3 76.94(13) . . . . ?
C15 Si4 N5 Fe1 125.83(10) . . . . ?
C15 Si4 N5 Si3 -44.00(14) . . . . ?
C11 Si3 N5 Fe1 151.39(9) . . . . ?
C11 Si3 N5 Si4 -38.56(14) . . . . ?
C6 Si1 N4 Fe1 -9.58(13) . . . . ?
C6 Si1 N4 Si2 169.67(11) . . . . ?
C10 Si2 N4 Fe1 -42.62(12) . . . . ?
C10 Si2 N4 Si1 138.09(12) . . . . ?
C13 Si3 N5 Fe1 31.53(13) . . . . ?
C13 Si3 N5 Si4 -158.42(11) . . . . ?
C8 Si2 N4 Fe1 78.03(11) . . . . ?
C8 Si2 N4 Si1 -101.25(13) . . . . ?
C7 Si1 N4 Fe1 109.61(11) . . . . ?
C7 Si1 N4 Si2 -71.14(14) . . . . ?
C9 Si2 N4 Fe1 -161.87(10) . . . . ?
C9 Si2 N4 Si1 18.85(16) . . . . ?
C5 Si1 N4 Fe1 -128.13(11) . . . . ?
C5 Si1 N4 Si2 51.12(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 2284000'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H45 Fe N4.307 Si4'
_chemical_formula_sum            'C16 H45 Fe N4.31 Si4'
_chemical_formula_weight         466.08
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   8.8341(17)
_cell_length_b                   15.935(3)
_cell_length_c                   20.441(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.299(6)
_cell_angle_gamma                90
_cell_volume                     2831.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    80.00
_cell_measurement_theta_max      25.338
_cell_measurement_theta_min      2.381
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1574 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.7783.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1013
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.034
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_environment      ?
_diffrn_ambient_temperature      80.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3653
_reflns_number_total             5558
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5558
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+10.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Si4-C11
 1.85 with sigma of 0.02
 Si3-C15
 1.85 with sigma of 0.02
 C11-Si3 \\sim C15-Si3
 with sigma of 0.02
 Si4-C11 \\sim Si4-C15
 with sigma of 0.02
 Si5-N6 \\sim Si5-N5
 with sigma of 0.02
 Si4-N6 \\sim Si4-N5
 with sigma of 0.02
 N6-Si3 \\sim N5-Si3
 with sigma of 0.02
 Fe1-N6 \\sim Fe1-N5
 with sigma of 0.02
 N6-Si6 \\sim N5-Si6
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(Si3) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(N2)=Sof(N3)=FVAR(1)
 Fixed Sof: Si5(0.8) Si4(0.8) N6(0.8) C11(0.8) H11A(0.8) H11B(0.8) H11C(0.8)
 C16(0.8) H16A(0.8) H16B(0.8) H16C(0.8) H12A(0.8) H12B(0.8) H12C(0.8) H12D(0.2)
 H12E(0.2) H12F(0.2) H18A(0.8) H18B(0.8) H18C(0.8) H18D(0.2) H18E(0.2)
 H18F(0.2) C20(0.8) H20A(0.8) H20B(0.8) H20C(0.8) C13(0.8) H13A(0.8) H13B(0.8)
 H13C(0.8) Si3(0.2) C14(0.2) H14A(0.2) H14B(0.2) H14C(0.2) Si6(0.2) C19(0.2)
 H19A(0.2) H19B(0.2) H19C(0.2) C17(0.2) H17A(0.2) H17B(0.2) H17C(0.2) C15(0.2)
 H15A(0.2) H15B(0.2) H15C(0.2) N5(0.2)
4.a Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C3(H3A,
 H3B,H3C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C12(H12D,
 H12E,H12F), C18(H18A,H18B,H18C), C18(H18D,H18E,H18F), C20(H20A,H20B,H20C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62919(10) 0.26132(5) 0.39641(4) 0.0310(3) Uani 1 1 d D . . . .
Si1 Si 0.4943(2) 0.21862(10) 0.52222(8) 0.0332(4) Uani 1 1 d . . . . .
Si2 Si 0.8279(2) 0.17329(11) 0.51633(9) 0.0359(4) Uani 1 1 d . . . . .
Si5 Si 0.8078(5) 0.3400(2) 0.2915(2) 0.0368(8) Uani 0.8 1 d . . P A 1
Si4 Si 0.6745(3) 0.45098(13) 0.38876(12) 0.0414(6) Uani 0.8 1 d D . P A 1
N4 N 0.6490(6) 0.2118(3) 0.4820(2) 0.0326(12) Uani 1 1 d . . . . .
N1 N 0.4560(7) 0.2140(3) 0.3245(3) 0.0502(15) Uani 1 1 d . . . . .
N6 N 0.7110(11) 0.3551(5) 0.3567(5) 0.037(2) Uani 0.8 1 d D . P A 1
N2 N 0.3972(8) 0.2680(4) 0.2774(3) 0.0222(19) Uani 0.654(12) 1 d . . P . .
C1 C 0.3900(8) 0.1292(4) 0.3058(3) 0.0440(17) Uani 1 1 d . . . . .
C5 C 0.3428(8) 0.2887(4) 0.4776(4) 0.0451(17) Uani 1 1 d . . . . .
H5A H 0.384990 0.345227 0.474920 0.068 Uiso 1 1 calc R U . . .
H5B H 0.256425 0.290885 0.501677 0.068 Uiso 1 1 calc R U . . .
H5C H 0.306991 0.267045 0.432634 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4015(8) 0.1147(4) 0.5305(3) 0.0459(17) Uani 1 1 d . . . . .
H6A H 0.371557 0.089289 0.486442 0.069 Uiso 1 1 calc R U . . .
H6B H 0.309927 0.122590 0.550735 0.069 Uiso 1 1 calc R U . . .
H6C H 0.474296 0.077743 0.558722 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4977(8) 0.0681(4) 0.3439(3) 0.0472(17) Uani 1 1 d . . . . .
H4A H 0.601041 0.076762 0.333949 0.071 Uiso 1 1 calc R U . . .
H4B H 0.463271 0.010946 0.331373 0.071 Uiso 1 1 calc R U . . .
H4C H 0.500009 0.076264 0.391593 0.071 Uiso 1 1 calc R U . . .
C8 C 0.8178(8) 0.0825(4) 0.5729(4) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.761901 0.099069 0.608136 0.082 Uiso 1 1 calc R U . . .
H8B H 0.922187 0.064874 0.592708 0.082 Uiso 1 1 calc R U . . .
H8C H 0.763940 0.035829 0.547481 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2289(9) 0.1250(5) 0.3232(4) 0.0555(19) Uani 1 1 d . . . . .
H3A H 0.235454 0.134566 0.371020 0.083 Uiso 1 1 calc R U . . .
H3B H 0.184222 0.069506 0.311541 0.083 Uiso 1 1 calc R U . . .
H3C H 0.163669 0.168183 0.298310 0.083 Uiso 1 1 calc R U . . .
N3 N 0.3553(9) 0.3196(5) 0.2427(4) 0.035(2) Uani 0.654(12) 1 d . . P . .
C7 C 0.5515(9) 0.2631(5) 0.6083(3) 0.0554(19) Uani 1 1 d . . . . .
H7A H 0.623063 0.224579 0.635567 0.083 Uiso 1 1 calc R U . . .
H7B H 0.459708 0.270366 0.628472 0.083 Uiso 1 1 calc R U . . .
H7C H 0.601678 0.317596 0.605833 0.083 Uiso 1 1 calc R U . . .
C11 C 0.7076(13) 0.4454(6) 0.4827(4) 0.046(3) Uani 0.8 1 d D . P A 1
H11A H 0.636731 0.404418 0.496503 0.068 Uiso 0.8 1 calc R U P A 1
H11B H 0.689251 0.500674 0.500716 0.068 Uiso 0.8 1 calc R U P A 1
H11C H 0.813881 0.428080 0.499466 0.068 Uiso 0.8 1 calc R U P A 1
C9 C 0.9495(9) 0.2559(4) 0.5653(4) 0.0528(18) Uani 1 1 d . . . . .
H9A H 0.965261 0.302380 0.535853 0.079 Uiso 1 1 calc R U . . .
H9B H 1.049312 0.231844 0.585108 0.079 Uiso 1 1 calc R U . . .
H9C H 0.897644 0.276771 0.600658 0.079 Uiso 1 1 calc R U . . .
C10 C 0.9326(8) 0.1375(5) 0.4499(4) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.870650 0.095498 0.422050 0.089 Uiso 1 1 calc R U . . .
H10B H 1.031325 0.112717 0.470262 0.089 Uiso 1 1 calc R U . . .
H10C H 0.950931 0.185563 0.422386 0.089 Uiso 1 1 calc R U . . .
C2 C 0.3807(10) 0.1142(7) 0.2302(4) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.299197 0.149314 0.205251 0.109 Uiso 1 1 calc R U . . .
H2B H 0.357571 0.054963 0.219924 0.109 Uiso 1 1 calc R U . . .
H2C H 0.479380 0.128755 0.217610 0.109 Uiso 1 1 calc R U . . .
C16 C 0.7931(14) 0.2287(7) 0.2620(5) 0.051(3) Uani 0.8 1 d . . P A 1
H16A H 0.817133 0.190916 0.300286 0.076 Uiso 0.8 1 calc R U P A 1
H16B H 0.866152 0.219231 0.231909 0.076 Uiso 0.8 1 calc R U P A 1
H16C H 0.688329 0.217708 0.238435 0.076 Uiso 0.8 1 calc R U P A 1
C12 C 0.7974(12) 0.5351(5) 0.3679(5) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.904922 0.522610 0.386887 0.133 Uiso 0.8 1 calc R U P A 1
H12B H 0.767494 0.588228 0.386161 0.133 Uiso 0.8 1 calc R U P A 1
H12C H 0.785946 0.539774 0.319462 0.133 Uiso 0.8 1 calc R U P A 1
H12D H 0.773477 0.574296 0.401588 0.133 Uiso 0.2 1 calc R U P A 2
H12E H 0.721117 0.541261 0.327040 0.133 Uiso 0.2 1 calc R U P A 2
H12F H 0.900128 0.547448 0.358542 0.133 Uiso 0.2 1 calc R U P A 2
C18 C 1.0176(9) 0.3618(5) 0.3086(5) 0.077(3) Uani 1 1 d . . . . .
H18A H 1.035224 0.419740 0.324245 0.115 Uiso 0.8 1 calc R U P A 1
H18B H 1.059560 0.354125 0.267765 0.115 Uiso 0.8 1 calc R U P A 1
H18C H 1.068625 0.323137 0.342836 0.115 Uiso 0.8 1 calc R U P A 1
H18D H 1.002872 0.422333 0.301584 0.115 Uiso 0.2 1 calc R U P A 2
H18E H 1.088841 0.340801 0.280780 0.115 Uiso 0.2 1 calc R U P A 2
H18F H 1.060141 0.351042 0.355483 0.115 Uiso 0.2 1 calc R U P A 2
C20 C 0.7254(13) 0.4047(7) 0.2169(5) 0.058(3) Uani 0.8 1 d . . P A 1
H20A H 0.619087 0.387185 0.200358 0.087 Uiso 0.8 1 calc R U P A 1
H20B H 0.786997 0.396540 0.182049 0.087 Uiso 0.8 1 calc R U P A 1
H20C H 0.727013 0.464077 0.229442 0.087 Uiso 0.8 1 calc R U P A 1
C13 C 0.4694(12) 0.4822(6) 0.3546(5) 0.068(3) Uani 0.8 1 d . . P . .
H13A H 0.457686 0.491611 0.306581 0.101 Uiso 0.8 1 calc R U P A 1
H13B H 0.444436 0.533962 0.376322 0.101 Uiso 0.8 1 calc R U P A 1
H13C H 0.399712 0.437336 0.363188 0.101 Uiso 0.8 1 calc R U P A 1
Si3 Si 0.7930(14) 0.4299(7) 0.3981(6) 0.057(3) Uani 0.2 1 d D U P A 2
C14 C 1.008(5) 0.439(3) 0.435(2) 0.075(13) Uani 0.2 1 d . . P A 2
H14A H 1.026719 0.493459 0.458184 0.113 Uiso 0.2 1 calc R U P A 2
H14B H 1.068140 0.435877 0.399707 0.113 Uiso 0.2 1 calc R U P A 2
H14C H 1.037292 0.393745 0.467170 0.113 Uiso 0.2 1 calc R U P A 2
Si6 Si 0.817(3) 0.3039(12) 0.2843(11) 0.066(6) Uani 0.2 1 d . . P A 2
C19 C 0.839(6) 0.192(3) 0.276(3) 0.055(13) Uani 0.2 1 d . U P A 2
H19A H 0.889829 0.168831 0.319106 0.083 Uiso 0.2 1 calc R U P A 2
H19B H 0.902389 0.180586 0.242508 0.083 Uiso 0.2 1 calc R U P A 2
H19C H 0.737931 0.166207 0.263172 0.083 Uiso 0.2 1 calc R U P A 2
C17 C 0.680(6) 0.349(3) 0.211(3) 0.095(18) Uani 0.2 1 d . U P A 2
H17A H 0.622138 0.303905 0.186273 0.143 Uiso 0.2 1 calc R U P A 2
H17B H 0.738984 0.379768 0.182521 0.143 Uiso 0.2 1 calc R U P A 2
H17C H 0.609276 0.388030 0.227690 0.143 Uiso 0.2 1 calc R U P A 2
C15 C 0.660(4) 0.444(2) 0.4585(15) 0.027(9) Uani 0.2 1 d D U P A 2
H15A H 0.673936 0.397861 0.490656 0.040 Uiso 0.2 1 calc R U P A 2
H15B H 0.553338 0.444342 0.434575 0.040 Uiso 0.2 1 calc R U P A 2
H15C H 0.682383 0.497471 0.482004 0.040 Uiso 0.2 1 calc R U P A 2
N5 N 0.756(4) 0.335(2) 0.358(2) 0.039(12) Uani 0.2 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N4 1.898(5) . ?
Fe1 N1 2.066(6) . ?
Fe1 N6 1.904(6) . ?
Fe1 N5 1.890(18) . ?
Si1 N4 1.719(5) . ?
Si1 C5 1.853(7) . ?
Si1 C6 1.869(7) . ?
Si1 C7 1.881(7) . ?
Si2 N4 1.724(5) . ?
Si2 C8 1.864(7) . ?
Si2 C9 1.873(7) . ?
Si2 C10 1.864(7) . ?
Si5 N6 1.724(10) . ?
Si5 C16 1.870(11) . ?
Si5 C18 1.856(9) . ?
Si5 C20 1.875(10) . ?
Si4 N6 1.716(9) . ?
Si4 C11 1.892(9) . ?
Si4 C12 1.824(9) . ?
Si4 C13 1.888(10) . ?
N1 N2 1.326(8) . ?
N1 C1 1.494(9) . ?
N2 N3 1.106(9) . ?
C1 C4 1.481(9) . ?
C1 C3 1.530(10) . ?
C1 C2 1.552(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C12 Si3 1.791(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 Si6 1.98(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Si3 C14 1.92(5) . ?
Si3 C15 1.864(18) . ?
Si3 N5 1.72(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Si6 C19 1.80(5) . ?
Si6 C17 1.89(6) . ?
Si6 N5 1.76(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
N4 Fe1 N1 116.0(2) . . ?
N4 Fe1 N6 137.7(4) . . ?
N6 Fe1 N1 105.8(4) . . ?
N5 Fe1 N4 132.6(15) . . ?
N5 Fe1 N1 110.5(15) . . ?
N4 Si1 C5 111.6(3) . . ?
N4 Si1 C6 112.8(3) . . ?
N4 Si1 C7 111.6(3) . . ?
C5 Si1 C6 106.8(3) . . ?
C5 Si1 C7 106.4(3) . . ?
C6 Si1 C7 107.3(3) . . ?
N4 Si2 C8 112.8(3) . . ?
N4 Si2 C9 111.3(3) . . ?
N4 Si2 C10 110.5(3) . . ?
C8 Si2 C9 107.5(3) . . ?
C8 Si2 C10 107.4(4) . . ?
C10 Si2 C9 107.0(4) . . ?
N6 Si5 C16 111.5(5) . . ?
N6 Si5 C18 116.4(5) . . ?
N6 Si5 C20 112.2(5) . . ?
C16 Si5 C20 105.4(6) . . ?
C18 Si5 C16 104.3(5) . . ?
C18 Si5 C20 106.2(5) . . ?
N6 Si4 C11 109.9(4) . . ?
N6 Si4 C12 113.9(4) . . ?
N6 Si4 C13 109.1(5) . . ?
C12 Si4 C11 106.3(5) . . ?
C12 Si4 C13 107.0(5) . . ?
C13 Si4 C11 110.6(5) . . ?
Si1 N4 Fe1 117.7(3) . . ?
Si1 N4 Si2 125.2(3) . . ?
Si2 N4 Fe1 116.7(3) . . ?
N2 N1 Fe1 115.1(4) . . ?
N2 N1 C1 108.5(6) . . ?
C1 N1 Fe1 135.9(4) . . ?
Si5 N6 Fe1 119.9(5) . . ?
Si4 N6 Fe1 115.1(5) . . ?
Si4 N6 Si5 125.0(4) . . ?
N3 N2 N1 172.4(8) . . ?
N1 C1 C3 108.5(5) . . ?
N1 C1 C2 110.0(6) . . ?
C4 C1 N1 106.0(6) . . ?
C4 C1 C3 112.7(6) . . ?
C4 C1 C2 109.7(6) . . ?
C3 C1 C2 109.8(6) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Si3 C12 H12D 109.5 . . ?
Si3 C12 H12E 109.5 . . ?
Si3 C12 H12F 109.5 . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
Si6 C18 H18D 109.5 . . ?
Si6 C18 H18E 109.5 . . ?
Si6 C18 H18F 109.5 . . ?
Si5 C20 H20A 109.5 . . ?
Si5 C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 Si3 C14 88.9(15) . . ?
C12 Si3 C15 99.8(14) . . ?
C15 Si3 C14 115.0(17) . . ?
N5 Si3 C12 132.2(15) . . ?
N5 Si3 C14 110.3(19) . . ?
N5 Si3 C15 109.6(15) . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 Si6 C18 112(2) . . ?
C19 Si6 C17 112(3) . . ?
C17 Si6 C18 116(2) . . ?
N5 Si6 C18 92.9(15) . . ?
N5 Si6 C19 114(2) . . ?
N5 Si6 C17 108(3) . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 N5 Fe1 115(2) . . ?
Si3 N5 Si6 126.5(13) . . ?
Si6 N5 Fe1 119(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
Fe1 N1 C1 C4 -11.4(9) . . . . ?
Fe1 N1 C1 C3 109.9(7) . . . . ?
Fe1 N1 C1 C2 -130.0(6) . . . . ?
N4 Fe1 N5 Si3 -60(3) . . . . ?
N4 Fe1 N5 Si6 124(2) . . . . ?
N1 Fe1 N4 Si1 -60.6(3) . . . . ?
N1 Fe1 N4 Si2 125.9(3) . . . . ?
N1 Fe1 N5 Si3 132(2) . . . . ?
N1 Fe1 N5 Si6 -45(3) . . . . ?
N6 Fe1 N4 Si1 110.2(5) . . . . ?
N6 Fe1 N4 Si2 -63.3(6) . . . . ?
N2 N1 C1 C4 159.2(6) . . . . ?
N2 N1 C1 C3 -79.5(7) . . . . ?
N2 N1 C1 C2 40.7(8) . . . . ?
C5 Si1 N4 Fe1 -8.4(4) . . . . ?
C5 Si1 N4 Si2 164.5(3) . . . . ?
C6 Si1 N4 Fe1 111.7(3) . . . . ?
C6 Si1 N4 Si2 -75.4(4) . . . . ?
C8 Si2 N4 Fe1 -150.0(3) . . . . ?
C8 Si2 N4 Si1 37.0(5) . . . . ?
C7 Si1 N4 Fe1 -127.4(4) . . . . ?
C7 Si1 N4 Si2 45.5(5) . . . . ?
C11 Si4 N6 Fe1 44.0(7) . . . . ?
C11 Si4 N6 Si5 -138.2(7) . . . . ?
C9 Si2 N4 Fe1 89.1(4) . . . . ?
C9 Si2 N4 Si1 -83.9(4) . . . . ?
C10 Si2 N4 Fe1 -29.7(4) . . . . ?
C10 Si2 N4 Si1 157.3(4) . . . . ?
C16 Si5 N6 Fe1 7.8(9) . . . . ?
C16 Si5 N6 Si4 -169.9(7) . . . . ?
C12 Si4 N6 Fe1 163.2(5) . . . . ?
C12 Si4 N6 Si5 -19.0(10) . . . . ?
C12 Si3 N5 Fe1 -137.3(16) . . . . ?
C12 Si3 N5 Si6 39(4) . . . . ?
C18 Si5 N6 Fe1 -111.7(6) . . . . ?
C18 Si5 N6 Si4 70.6(8) . . . . ?
C18 Si6 N5 Fe1 -147(2) . . . . ?
C18 Si6 N5 Si3 37(3) . . . . ?
C20 Si5 N6 Fe1 125.7(6) . . . . ?
C20 Si5 N6 Si4 -52.0(9) . . . . ?
C13 Si4 N6 Fe1 -77.4(7) . . . . ?
C13 Si4 N6 Si5 100.4(8) . . . . ?
C14 Si3 N5 Fe1 115(2) . . . . ?
C14 Si3 N5 Si6 -68(3) . . . . ?
C19 Si6 N5 Fe1 -31(4) . . . . ?
C19 Si6 N5 Si3 153(3) . . . . ?
C17 Si6 N5 Fe1 95(3) . . . . ?
C17 Si6 N5 Si3 -82(4) . . . . ?
C15 Si3 N5 Fe1 -13(3) . . . . ?
C15 Si3 N5 Si6 164(3) . . . . ?
N5 Fe1 N4 Si1 131.0(16) . . . . ?
N5 Fe1 N4 Si2 -42.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2283998'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-06-28
_audit_creation_method           
;
FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H63 Fe2 K N4 Si6'
_chemical_formula_sum            'C22 H63 Fe2 K N4 Si6'
_chemical_formula_weight         703.10
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2649(4)
_cell_length_b                   14.9686(6)
_cell_length_c                   27.6440(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.938(2)
_cell_angle_gamma                90
_cell_volume                     3824.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.745
_cell_measurement_theta_min      2.590
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.9086.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.068
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95490
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.765
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_environment      ?
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7396
_reflns_number_total             8137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+3.4233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C11(H11A,H11B,
 H11C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C14(H14A,
 H14B,H14C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C2(H2A,
 H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe2 Fe 0.24935(3) 0.61651(2) 0.62035(2) 0.01177(6) Uani 1 1 d . . . . .
Fe1 Fe 0.29932(3) 0.78598(2) 0.61803(2) 0.01309(6) Uani 1 1 d . . . . .
K15 K 0.89688(5) 0.70447(3) 0.57788(2) 0.02706(10) Uani 1 1 d . . . . .
Si4 Si 0.35239(5) 0.42288(3) 0.58682(2) 0.01452(10) Uani 1 1 d . . . . .
Si5 Si 0.50792(5) 0.66610(3) 0.69524(2) 0.01470(10) Uani 1 1 d . . . . .
Si3 Si 0.09227(5) 0.44022(3) 0.64578(2) 0.01603(10) Uani 1 1 d . . . . .
Si6 Si 0.22171(5) 0.73362(3) 0.72327(2) 0.01613(10) Uani 1 1 d . . . . .
Si1 Si 0.52129(6) 0.94336(4) 0.60455(2) 0.02171(11) Uani 1 1 d . . . . .
Si2 Si 0.20524(6) 0.98733(3) 0.60597(2) 0.02217(12) Uani 1 1 d . . . . .
N2 N 0.23147(15) 0.48577(9) 0.61642(5) 0.0148(3) Uani 1 1 d . . . . .
N4 N 0.33105(15) 0.69929(9) 0.67726(5) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.20673(15) 0.70498(10) 0.57355(5) 0.0150(3) Uani 1 1 d . . . . .
N1 N 0.34401(17) 0.91155(10) 0.60684(6) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.2698(2) 0.37022(14) 0.52918(7) 0.0216(4) Uani 1 1 d . . . . .
C13 C 0.20492(19) 0.70795(12) 0.52045(6) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.4348(2) 0.32874(13) 0.62436(7) 0.0249(4) Uani 1 1 d . . . . .
H10A H 0.473643 0.351967 0.655750 0.037 Uiso 1 1 calc R U . . .
H10B H 0.513045 0.301453 0.607365 0.037 Uiso 1 1 calc R U . . .
H10C H 0.360555 0.283749 0.629543 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1099(2) 0.78460(13) 0.49918(7) 0.0227(4) Uani 1 1 d . . . . .
C17 C 0.5928(2) 0.72814(14) 0.74872(7) 0.0241(4) Uani 1 1 d . . . . .
H17A H 0.585428 0.792557 0.742713 0.036 Uiso 1 1 calc R U . . .
H17B H 0.694957 0.711265 0.753755 0.036 Uiso 1 1 calc R U . . .
H17C H 0.542530 0.713071 0.777686 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5170(2) 0.54483(13) 0.71053(7) 0.0223(4) Uani 1 1 d . . . . .
H18A H 0.459632 0.533143 0.738351 0.033 Uiso 1 1 calc R U . . .
H18B H 0.617854 0.527753 0.718667 0.033 Uiso 1 1 calc R U . . .
H18C H 0.478229 0.509844 0.682623 0.033 Uiso 1 1 calc R U . . .
C11 C 0.50918(19) 0.49100(12) 0.56882(7) 0.0187(4) Uani 1 1 d . . . . .
H11A H 0.473402 0.543683 0.550675 0.028 Uiso 1 1 calc R U . . .
H11B H 0.569004 0.454931 0.548396 0.028 Uiso 1 1 calc R U . . .
H11C H 0.567295 0.510088 0.597945 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2598(2) 0.85227(13) 0.74062(7) 0.0235(4) Uani 1 1 d . . . . .
H19A H 0.362106 0.858574 0.751658 0.035 Uiso 1 1 calc R U . . .
H19B H 0.199442 0.869533 0.766836 0.035 Uiso 1 1 calc R U . . .
H19C H 0.237902 0.890985 0.712485 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0551(2) 0.31852(13) 0.63342(8) 0.0290(5) Uani 1 1 d . . . . .
H9A H 0.050038 0.307833 0.598372 0.043 Uiso 1 1 calc R U . . .
H9B H -0.037222 0.301925 0.646262 0.043 Uiso 1 1 calc R U . . .
H9C H 0.132980 0.282399 0.649195 0.043 Uiso 1 1 calc R U . . .
C7 C -0.0821(2) 0.49916(15) 0.62808(9) 0.0256(4) Uani 1 1 d . . . . .
C22 C 0.1509(2) 0.61878(13) 0.49873(7) 0.0224(4) Uani 1 1 d . . . . .
H22A H 0.217622 0.570939 0.509660 0.034 Uiso 1 1 calc R U . . .
H22B H 0.146228 0.622475 0.463264 0.034 Uiso 1 1 calc R U . . .
H22C H 0.054346 0.605920 0.509390 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3574(2) 0.72526(14) 0.50435(7) 0.0238(4) Uani 1 1 d . . . . .
H14A H 0.390391 0.784335 0.515693 0.036 Uiso 1 1 calc R U . . .
H14B H 0.355729 0.723070 0.468889 0.036 Uiso 1 1 calc R U . . .
H14C H 0.423614 0.679458 0.518185 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2440(2) 0.66601(14) 0.78063(7) 0.0276(4) Uani 1 1 d . . . . .
H21A H 0.247334 0.602352 0.772505 0.041 Uiso 1 1 calc R U . . .
H21B H 0.162153 0.677313 0.800422 0.041 Uiso 1 1 calc R U . . .
H21C H 0.334244 0.683143 0.798860 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0256(2) 0.72529(14) 0.70247(8) 0.0255(4) Uani 1 1 d . . . . .
H20A H 0.007506 0.758781 0.672195 0.038 Uiso 1 1 calc R U . . .
H20B H -0.033197 0.750286 0.727338 0.038 Uiso 1 1 calc R U . . .
H20C H -0.000307 0.662443 0.696983 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6325(2) 0.68478(14) 0.64575(7) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.1224(2) 0.45076(16) 0.71304(7) 0.0308(5) Uani 1 1 d . . . . .
H8A H 0.210216 0.418076 0.724121 0.046 Uiso 1 1 calc R U . . .
H8B H 0.039321 0.425779 0.728489 0.046 Uiso 1 1 calc R U . . .
H8C H 0.133596 0.513944 0.721789 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6183(2) 0.93932(14) 0.66593(7) 0.0276(4) Uani 1 1 d . . . . .
H2A H 0.575649 0.983085 0.687129 0.041 Uiso 1 1 calc R U . . .
H2B H 0.720744 0.953416 0.663272 0.041 Uiso 1 1 calc R U . . .
H2C H 0.609449 0.879349 0.679635 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1808(3) 1.05244(15) 0.54812(9) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.257637 1.097315 0.547204 0.054 Uiso 1 1 calc R U . . .
H5B H 0.086477 1.082273 0.546400 0.054 Uiso 1 1 calc R U . . .
H5C H 0.185668 1.011803 0.520481 0.054 Uiso 1 1 calc R U . . .
C1 C 0.6248(2) 0.87055(17) 0.56310(8) 0.0300(5) Uani 1 1 d . . . . .
C6 C 0.0257(2) 0.93152(14) 0.61190(9) 0.0314(5) Uani 1 1 d . . . . .
H6A H 0.006644 0.889567 0.585006 0.047 Uiso 1 1 calc R U . . .
H6B H -0.050772 0.976834 0.611071 0.047 Uiso 1 1 calc R U . . .
H6C H 0.027602 0.899056 0.642724 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2257(3) 1.07067(15) 0.65655(9) 0.0408(6) Uani 1 1 d . . . . .
H4A H 0.234047 1.039186 0.687697 0.061 Uiso 1 1 calc R U . . .
H4B H 0.140808 1.109890 0.655323 0.061 Uiso 1 1 calc R U . . .
H4C H 0.312864 1.106527 0.653080 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5504(3) 1.05900(16) 0.58121(10) 0.0448(6) Uani 1 1 d . . . . .
H3A H 0.513734 1.062604 0.547154 0.067 Uiso 1 1 calc R U . . .
H3B H 0.653967 1.072886 0.583876 0.067 Uiso 1 1 calc R U . . .
H3C H 0.498576 1.102002 0.600383 0.067 Uiso 1 1 calc R U . . .
H16A H 0.594(2) 0.6690(16) 0.6166(9) 0.027(6) Uiso 1 1 d . . . . .
H16B H 0.654(2) 0.7450(16) 0.6433(8) 0.020(5) Uiso 1 1 d . . . . .
H1A H 0.596(3) 0.8875(19) 0.5314(11) 0.051(8) Uiso 1 1 d . . . . .
H1B H 0.731(3) 0.8859(18) 0.5679(9) 0.046(7) Uiso 1 1 d . . . . .
H1C H 0.607(3) 0.8052(18) 0.5682(9) 0.044(7) Uiso 1 1 d . . . . .
H16C H 0.715(3) 0.6531(18) 0.6539(10) 0.047(8) Uiso 1 1 d . . . . .
H12A H 0.192(3) 0.3340(18) 0.5360(9) 0.043(7) Uiso 1 1 d . . . . .
H12B H 0.340(3) 0.3316(18) 0.5146(9) 0.045(7) Uiso 1 1 d . . . . .
H12C H 0.241(3) 0.4130(19) 0.5061(10) 0.045(7) Uiso 1 1 d . . . . .
H7A H -0.083(2) 0.5559(17) 0.6400(8) 0.031(6) Uiso 1 1 d . . . . .
H7B H -0.096(3) 0.5022(16) 0.5950(9) 0.032(6) Uiso 1 1 d . . . . .
H7C H -0.160(3) 0.4710(18) 0.6391(9) 0.041(7) Uiso 1 1 d . . . . .
H15A H 0.122(2) 0.7891(15) 0.4653(9) 0.027(6) Uiso 1 1 d . . . . .
H15B H 0.007(3) 0.7767(15) 0.5030(8) 0.026(6) Uiso 1 1 d . . . . .
H15C H 0.138(2) 0.8397(15) 0.5150(8) 0.022(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe2 K15 3.6399(5) 1_455 ?
Fe2 N2 1.9663(14) . ?
Fe2 N4 2.1024(14) . ?
Fe2 N3 1.8744(14) . ?
Fe1 K15 4.0068(5) 1_455 ?
Fe1 N4 2.0942(14) . ?
Fe1 N3 1.8901(15) . ?
Fe1 N1 1.9539(15) . ?
K15 N3 2.8814(15) 1_655 ?
K15 C12 3.430(2) 3_666 ?
K15 C13 3.3602(19) 1_655 ?
K15 C15 3.265(2) 1_655 ?
K15 C7 3.372(2) 1_655 ?
K15 H16B 3.04(2) . ?
K15 H1C 3.07(3) . ?
K15 H16C 2.89(3) . ?
Si4 N2 1.7136(15) . ?
Si4 C12 1.891(2) . ?
Si4 C10 1.8806(19) . ?
Si4 C11 1.8699(18) . ?
Si5 N4 1.7514(15) . ?
Si5 C17 1.8729(19) . ?
Si5 C18 1.8645(19) . ?
Si5 C16 1.871(2) . ?
Si3 N2 1.7119(15) . ?
Si3 C9 1.881(2) . ?
Si3 C7 1.876(2) . ?
Si3 C8 1.868(2) . ?
Si6 N4 1.7563(15) . ?
Si6 C19 1.8670(19) . ?
Si6 C21 1.881(2) . ?
Si6 C20 1.872(2) . ?
Si1 N1 1.7155(16) . ?
Si1 C2 1.866(2) . ?
Si1 C1 1.890(2) . ?
Si1 C3 1.873(2) . ?
Si2 N1 1.7135(16) . ?
Si2 C5 1.873(2) . ?
Si2 C6 1.879(2) . ?
Si2 C4 1.874(2) . ?
N3 C13 1.468(2) . ?
C12 H12A 0.93(3) . ?
C12 H12B 0.97(3) . ?
C12 H12C 0.93(3) . ?
C13 C15 1.538(2) . ?
C13 C22 1.533(2) . ?
C13 C14 1.532(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.95(2) . ?
C15 H15B 0.98(2) . ?
C15 H15C 0.96(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.91(3) . ?
C7 H7B 0.92(2) . ?
C7 H7C 0.90(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.89(2) . ?
C16 H16B 0.93(2) . ?
C16 H16C 0.92(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.94(3) . ?
C1 H1B 1.01(3) . ?
C1 H1C 1.00(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
N2 Fe2 K15 105.77(4) . 1_455 ?
N2 Fe2 N4 130.74(6) . . ?
N4 Fe2 K15 107.28(4) . 1_455 ?
N3 Fe2 K15 51.69(5) . 1_455 ?
N3 Fe2 N2 130.70(6) . . ?
N3 Fe2 N4 98.51(6) . . ?
N4 Fe1 K15 96.08(4) . 1_455 ?
N3 Fe1 K15 41.61(4) . 1_455 ?
N3 Fe1 N4 98.29(6) . . ?
N3 Fe1 N1 127.28(6) . . ?
N1 Fe1 K15 116.90(5) . 1_455 ?
N1 Fe1 N4 134.42(6) . . ?
Fe2 K15 Fe1 39.072(7) 1_655 1_655 ?
Fe2 K15 H16B 124.3(4) 1_655 . ?
Fe2 K15 H1C 164.6(5) 1_655 . ?
Fe2 K15 H16C 102.9(6) 1_655 . ?
Fe1 K15 H16B 119.1(4) 1_655 . ?
Fe1 K15 H1C 131.7(5) 1_655 . ?
Fe1 K15 H16C 117.2(5) 1_655 . ?
N3 K15 Fe2 30.69(3) 1_655 1_655 ?
N3 K15 Fe1 25.83(3) 1_655 1_655 ?
N3 K15 C12 110.85(5) 1_655 3_666 ?
N3 K15 C13 25.76(4) 1_655 1_655 ?
N3 K15 C15 47.28(4) 1_655 1_655 ?
N3 K15 C7 89.42(5) 1_655 1_655 ?
N3 K15 H16B 143.4(4) 1_655 . ?
N3 K15 H1C 149.5(5) 1_655 . ?
N3 K15 H16C 131.5(6) 1_655 . ?
C12 K15 Fe2 120.08(4) 3_666 1_655 ?
C12 K15 Fe1 133.91(4) 3_666 1_655 ?
C12 K15 H16B 105.7(4) 3_666 . ?
C12 K15 H1C 75.3(5) 3_666 . ?
C12 K15 H16C 107.0(5) 3_666 . ?
C13 K15 Fe2 52.10(3) 1_655 1_655 ?
C13 K15 Fe1 47.29(3) 1_655 1_655 ?
C13 K15 C12 86.80(5) 1_655 3_666 ?
C13 K15 C7 100.46(5) 1_655 1_655 ?
C13 K15 H16B 164.6(4) 1_655 . ?
C13 K15 H1C 135.7(5) 1_655 . ?
C13 K15 H16C 154.8(6) 1_655 . ?
C15 K15 Fe2 77.16(4) 1_655 1_655 ?
C15 K15 Fe1 58.60(4) 1_655 1_655 ?
C15 K15 C12 78.57(5) 1_655 3_666 ?
C15 K15 C13 26.80(4) 1_655 1_655 ?
C15 K15 C7 126.06(5) 1_655 1_655 ?
C15 K15 H16B 145.9(4) 1_655 . ?
C15 K15 H1C 109.0(5) 1_655 . ?
C15 K15 H16C 173.1(5) 1_655 . ?
C7 K15 Fe2 60.82(4) 1_655 1_655 ?
C7 K15 Fe1 97.88(4) 1_655 1_655 ?
C7 K15 C12 93.90(5) 1_655 3_666 ?
C7 K15 H16B 87.8(4) 1_655 . ?
C7 K15 H1C 120.5(5) 1_655 . ?
C7 K15 H16C 58.5(6) 1_655 . ?
H16B K15 H1C 43.7(6) . . ?
H16B K15 H16C 29.4(7) . . ?
H1C K15 H16C 69.2(8) . . ?
N2 Si4 C12 113.04(8) . . ?
N2 Si4 C10 113.70(8) . . ?
N2 Si4 C11 111.89(8) . . ?
C10 Si4 C12 106.13(9) . . ?
C11 Si4 C12 106.24(9) . . ?
C11 Si4 C10 105.20(9) . . ?
N4 Si5 C17 114.67(8) . . ?
N4 Si5 C18 111.54(8) . . ?
N4 Si5 C16 111.26(8) . . ?
C18 Si5 C17 107.09(9) . . ?
C18 Si5 C16 106.92(9) . . ?
C16 Si5 C17 104.86(9) . . ?
N2 Si3 C9 115.74(9) . . ?
N2 Si3 C7 110.63(9) . . ?
N2 Si3 C8 111.85(9) . . ?
C7 Si3 C9 105.33(10) . . ?
C8 Si3 C9 106.00(10) . . ?
C8 Si3 C7 106.69(11) . . ?
N4 Si6 C19 110.86(8) . . ?
N4 Si6 C21 114.68(8) . . ?
N4 Si6 C20 110.74(8) . . ?
C19 Si6 C21 106.70(9) . . ?
C19 Si6 C20 107.74(9) . . ?
C20 Si6 C21 105.75(10) . . ?
N1 Si1 C2 111.10(9) . . ?
N1 Si1 C1 112.92(9) . . ?
N1 Si1 C3 115.46(10) . . ?
C2 Si1 C1 107.45(10) . . ?
C2 Si1 C3 105.76(11) . . ?
C3 Si1 C1 103.48(12) . . ?
N1 Si2 C5 113.76(10) . . ?
N1 Si2 C6 111.86(9) . . ?
N1 Si2 C4 113.14(10) . . ?
C5 Si2 C6 104.49(11) . . ?
C5 Si2 C4 106.91(11) . . ?
C4 Si2 C6 106.00(12) . . ?
Si4 N2 Fe2 121.18(8) . . ?
Si3 N2 Fe2 115.69(8) . . ?
Si3 N2 Si4 123.10(9) . . ?
Fe1 N4 Fe2 75.88(5) . . ?
Si5 N4 Fe2 109.08(7) . . ?
Si5 N4 Fe1 118.42(7) . . ?
Si5 N4 Si6 116.91(8) . . ?
Si6 N4 Fe2 121.23(8) . . ?
Si6 N4 Fe1 109.14(7) . . ?
Fe2 N3 Fe1 86.54(6) . . ?
Fe2 N3 K15 97.62(6) . 1_455 ?
Fe1 N3 K15 112.56(6) . 1_455 ?
C13 N3 Fe2 134.36(12) . . ?
C13 N3 Fe1 127.21(11) . . ?
C13 N3 K15 95.66(10) . 1_455 ?
Si1 N1 Fe1 119.12(9) . . ?
Si2 N1 Fe1 118.18(8) . . ?
Si2 N1 Si1 122.35(9) . . ?
K15 C12 H12A 71.1(16) 3_666 . ?
K15 C12 H12B 73.8(15) 3_666 . ?
K15 C12 H12C 62.7(16) 3_666 . ?
Si4 C12 K15 174.08(10) . 3_666 ?
Si4 C12 H12A 110.2(16) . . ?
Si4 C12 H12B 110.8(15) . . ?
Si4 C12 H12C 111.8(17) . . ?
H12A C12 H12B 106(2) . . ?
H12A C12 H12C 110(2) . . ?
H12B C12 H12C 107(2) . . ?
N3 C13 K15 58.58(8) . 1_455 ?
N3 C13 C15 111.83(15) . . ?
N3 C13 C22 110.26(15) . . ?
N3 C13 C14 110.38(14) . . ?
C15 C13 K15 73.14(11) . 1_455 ?
C22 C13 K15 84.64(10) . 1_455 ?
C22 C13 C15 109.69(15) . . ?
C14 C13 K15 165.90(12) . 1_455 ?
C14 C13 C15 106.11(16) . . ?
C14 C13 C22 108.44(15) . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
K15 C15 H15A 143.2(14) 1_455 . ?
K15 C15 H15B 40.7(13) 1_455 . ?
K15 C15 H15C 99.6(13) 1_455 . ?
C13 C15 K15 80.06(11) . 1_455 ?
C13 C15 H15A 108.8(14) . . ?
C13 C15 H15B 114.1(13) . . ?
C13 C15 H15C 109.7(13) . . ?
H15A C15 H15B 107.5(19) . . ?
H15A C15 H15C 109.9(19) . . ?
H15B C15 H15C 106.8(18) . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
K15 C7 H7A 45.4(15) 1_455 . ?
K15 C7 H7B 62.9(15) 1_455 . ?
K15 C7 H7C 122.5(16) 1_455 . ?
Si3 C7 K15 124.08(9) . 1_455 ?
Si3 C7 H7A 112.2(15) . . ?
Si3 C7 H7B 110.1(15) . . ?
Si3 C7 H7C 112.7(16) . . ?
H7A C7 H7B 108(2) . . ?
H7A C7 H7C 106(2) . . ?
H7B C7 H7C 107(2) . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si5 C16 H16A 112.9(15) . . ?
Si5 C16 H16B 110.3(13) . . ?
Si5 C16 H16C 106.9(17) . . ?
H16A C16 H16B 105.6(19) . . ?
H16A C16 H16C 111(2) . . ?
H16B C16 H16C 110(2) . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C1 H1A 106.6(17) . . ?
Si1 C1 H1B 108.7(15) . . ?
Si1 C1 H1C 112.5(15) . . ?
H1A C1 H1B 106(2) . . ?
H1A C1 H1C 111(2) . . ?
H1B C1 H1C 112(2) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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
Fe2 N3 C13 K15 106.46(15) . . . 1_455 ?
Fe2 N3 C13 C15 158.81(14) . . . . ?
Fe2 N3 C13 C22 36.5(2) . . . . ?
Fe2 N3 C13 C14 -83.3(2) . . . . ?
Fe1 N3 C13 K15 -124.01(13) . . . 1_455 ?
Fe1 N3 C13 C15 -71.66(19) . . . . ?
Fe1 N3 C13 C22 166.00(12) . . . . ?
Fe1 N3 C13 C14 46.2(2) . . . . ?
K15 Fe2 N3 Fe1 112.31(6) 1_455 . . . ?
K15 Fe2 N3 C13 -105.67(17) 1_455 . . . ?
K15 Fe1 N3 Fe2 -96.82(7) 1_455 . . . ?
K15 Fe1 N3 C13 116.72(16) 1_455 . . . ?
K15 N3 C13 C15 52.35(15) 1_455 . . . ?
K15 N3 C13 C22 -69.98(13) 1_455 . . . ?
K15 N3 C13 C14 170.23(12) 1_455 . . . ?
N2 Fe2 N3 Fe1 -170.55(6) . . . . ?
N2 Fe2 N3 K15 77.14(8) . . . 1_455 ?
N2 Fe2 N3 C13 -28.53(19) . . . . ?
N2 Si3 C7 K15 -19.33(14) . . . 1_455 ?
N4 Fe2 N3 Fe1 6.97(6) . . . . ?
N4 Fe2 N3 K15 -105.34(5) . . . 1_455 ?
N4 Fe2 N3 C13 148.99(16) . . . . ?
N4 Fe1 N3 Fe2 -6.99(6) . . . . ?
N4 Fe1 N3 K15 89.83(6) . . . 1_455 ?
N4 Fe1 N3 C13 -153.45(14) . . . . ?
N3 C13 C15 K15 -44.91(13) . . . 1_455 ?
N1 Fe1 N3 Fe2 173.24(6) . . . . ?
N1 Fe1 N3 K15 -89.94(9) . . . 1_455 ?
N1 Fe1 N3 C13 26.77(17) . . . . ?
C12 Si4 N2 Fe2 -111.33(10) . . . . ?
C12 Si4 N2 Si3 70.72(13) . . . . ?
C10 Si4 N2 Fe2 127.57(10) . . . . ?
C10 Si4 N2 Si3 -50.37(13) . . . . ?
C17 Si5 N4 Fe2 -176.00(8) . . . . ?
C17 Si5 N4 Fe1 100.10(10) . . . . ?
C17 Si5 N4 Si6 -33.75(12) . . . . ?
C18 Si5 N4 Fe2 -54.07(10) . . . . ?
C18 Si5 N4 Fe1 -137.97(9) . . . . ?
C18 Si5 N4 Si6 88.19(11) . . . . ?
C11 Si4 N2 Fe2 8.56(12) . . . . ?
C11 Si4 N2 Si3 -169.39(10) . . . . ?
C19 Si6 N4 Fe2 -140.92(9) . . . . ?
C19 Si6 N4 Fe1 -56.18(10) . . . . ?
C19 Si6 N4 Si5 81.65(11) . . . . ?
C9 Si3 N2 Fe2 169.98(9) . . . . ?
C9 Si3 N2 Si4 -11.97(14) . . . . ?
C9 Si3 C7 K15 -145.09(11) . . . 1_455 ?
C7 Si3 N2 Fe2 50.30(12) . . . . ?
C7 Si3 N2 Si4 -131.65(11) . . . . ?
C22 C13 C15 K15 77.75(13) . . . 1_455 ?
C14 C13 C15 K15 -165.31(13) . . . 1_455 ?
C21 Si6 N4 Fe2 98.18(11) . . . . ?
C21 Si6 N4 Fe1 -177.08(8) . . . . ?
C21 Si6 N4 Si5 -39.25(12) . . . . ?
C20 Si6 N4 Fe2 -21.39(12) . . . . ?
C20 Si6 N4 Fe1 63.36(10) . . . . ?
C20 Si6 N4 Si5 -158.81(9) . . . . ?
C16 Si5 N4 Fe2 65.22(10) . . . . ?
C16 Si5 N4 Fe1 -18.68(11) . . . . ?
C16 Si5 N4 Si6 -152.53(9) . . . . ?
C8 Si3 N2 Fe2 -68.48(12) . . . . ?
C8 Si3 N2 Si4 109.57(12) . . . . ?
C8 Si3 C7 K15 102.54(12) . . . 1_455 ?
C2 Si1 N1 Fe1 -71.68(12) . . . . ?
C2 Si1 N1 Si2 101.39(12) . . . . ?
C5 Si2 N1 Fe1 -122.28(11) . . . . ?
C5 Si2 N1 Si1 64.59(14) . . . . ?
C1 Si1 N1 Fe1 49.13(13) . . . . ?
C1 Si1 N1 Si2 -137.80(12) . . . . ?
C6 Si2 N1 Fe1 -4.17(14) . . . . ?
C6 Si2 N1 Si1 -177.30(11) . . . . ?
C4 Si2 N1 Fe1 115.46(12) . . . . ?
C4 Si2 N1 Si1 -57.67(15) . . . . ?
C3 Si1 N1 Fe1 167.92(12) . . . . ?
C3 Si1 N1 Si2 -19.01(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
