# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mini-21065
_database_code_depnum_ccdc_archive 'CCDC 2226338'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_vrf_PLAT910_mini-21065          
;
PROBLEM:
RESPONSE: Due to instrument limitations, additional reflections were not 
collected. However, the data to parameter ration remains high (~18).  
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H52 Fe N2 Si, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C57 H100 Fe K N2 O9 Si'
_chemical_formula_weight         1080.42

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   24.2280(7)
_cell_length_b                   19.8535(4)
_cell_length_c                   27.1355(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.199(4)
_cell_angle_gamma                90
_cell_volume                     11905.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    61210
_cell_measurement_theta_min      2.7650
_cell_measurement_theta_max      26.6630

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             4696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.8
_diffrn_reflns_number            189898
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.740
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24308
_reflns_number_gt                20016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+12.0001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24308
_refine_ls_number_parameters     1305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1809
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34576(2) 0.55335(2) 0.20981(2) 0.02525(10) Uani 1 1 d . . . . .
Si14 Si 0.46033(4) 0.60624(5) 0.32246(4) 0.0353(2) Uani 1 1 d . . . . .
N11 N 0.25951(11) 0.56126(12) 0.17422(10) 0.0268(5) Uani 1 1 d . . . . .
N21 N 0.35871(10) 0.51188(11) 0.15190(9) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.16033(14) 0.55559(17) 0.09714(13) 0.0355(7) Uani 1 1 d . . . . .
H11A H 0.1425 0.5331 0.1193 0.053 Uiso 1 1 calc R U . . .
H11B H 0.1434 0.5363 0.0607 0.053 Uiso 1 1 calc R U . . .
H11C H 0.1511 0.6038 0.0951 0.053 Uiso 1 1 calc R U . . .
C21 C 0.22728(13) 0.54575(14) 0.12202(11) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.25384(13) 0.51842(14) 0.08988(11) 0.0278(6) Uani 1 1 d . . . . .
H31 H 0.2271 0.5117 0.0531 0.033 Uiso 1 1 calc R U . . .
C41 C 0.31346(13) 0.49938(14) 0.10324(11) 0.0278(6) Uani 1 1 d . . . . .
C51 C 0.32665(15) 0.46169(17) 0.06180(12) 0.0378(7) Uani 1 1 d . . . . .
H51A H 0.3607 0.4829 0.0572 0.057 Uiso 1 1 calc R U . . .
H51B H 0.2909 0.4624 0.0274 0.057 Uiso 1 1 calc R U . . .
H51C H 0.3370 0.4150 0.0736 0.057 Uiso 1 1 calc R U . . .
C12 C 0.22932(12) 0.57807(15) 0.20736(11) 0.0272(6) Uani 1 1 d . . . . .
C22 C 0.22386(13) 0.52955(15) 0.24230(12) 0.0304(6) Uani 1 1 d . . . . .
C32 C 0.19675(13) 0.54756(16) 0.27618(12) 0.0332(7) Uani 1 1 d . . . . .
H32 H 0.1924 0.5147 0.2998 0.040 Uiso 1 1 calc R U . . .
C42 C 0.17605(14) 0.61124(17) 0.27667(12) 0.0356(7) Uani 1 1 d . . . . .
H42 H 0.1567 0.6223 0.2998 0.043 Uiso 1 1 calc R U . . .
C52 C 0.18324(14) 0.65882(16) 0.24373(12) 0.0345(7) Uani 1 1 d . . . . .
H52 H 0.1698 0.7035 0.2450 0.041 Uiso 1 1 calc R U . . .
C62 C 0.20951(13) 0.64391(15) 0.20865(12) 0.0315(6) Uani 1 1 d . . . . .
C72 C 0.24918(14) 0.46020(15) 0.24412(12) 0.0324(6) Uani 1 1 d . . . . .
H72 H 0.2882 0.4657 0.2401 0.039 Uiso 1 1 calc R U . . .
C92 C 0.26402(17) 0.42438(17) 0.29691(13) 0.0413(8) Uani 1 1 d . . . . .
H92A H 0.2893 0.4535 0.3268 0.062 Uiso 1 1 calc R U . . .
H92B H 0.2859 0.3827 0.2976 0.062 Uiso 1 1 calc R U . . .
H92C H 0.2265 0.4136 0.3007 0.062 Uiso 1 1 calc R U . . .
C82 C 0.20889(16) 0.41646(16) 0.19757(13) 0.0390(7) Uani 1 1 d . . . . .
H82A H 0.1695 0.4108 0.1993 0.059 Uiso 1 1 calc R U . . .
H82B H 0.2278 0.3723 0.2000 0.059 Uiso 1 1 calc R U . . .
H82C H 0.2032 0.4380 0.1633 0.059 Uiso 1 1 calc R U . . .
C102 C 0.22072(15) 0.69863(15) 0.17593(13) 0.0360(7) Uani 1 1 d . . . . .
H102 H 0.2318 0.6769 0.1479 0.043 Uiso 1 1 calc R U . . .
C112 C 0.27395(16) 0.74077(17) 0.21203(15) 0.0437(8) Uani 1 1 d . . . . .
H11D H 0.2643 0.7624 0.2400 0.065 Uiso 1 1 calc R U . . .
H11E H 0.2825 0.7754 0.1904 0.065 Uiso 1 1 calc R U . . .
H11F H 0.3095 0.7118 0.2291 0.065 Uiso 1 1 calc R U . . .
C122 C 0.16535(16) 0.74241(18) 0.14696(14) 0.0446(8) Uani 1 1 d . . . . .
H12A H 0.1314 0.7141 0.1241 0.067 Uiso 1 1 calc R U . . .
H12B H 0.1742 0.7755 0.1244 0.067 Uiso 1 1 calc R U . . .
H12C H 0.1547 0.7659 0.1736 0.067 Uiso 1 1 calc R U . . .
C13 C 0.41409(13) 0.47753(15) 0.16529(11) 0.0300(6) Uani 1 1 d . . . . .
C23 C 0.41865(15) 0.41075(15) 0.18369(12) 0.0339(7) Uani 1 1 d . . . . .
C33 C 0.47297(16) 0.37806(18) 0.19841(14) 0.0439(8) Uani 1 1 d . . . . .
H33 H 0.4767 0.3328 0.2108 0.053 Uiso 1 1 calc R U . . .
C43 C 0.52148(17) 0.4092(2) 0.19556(14) 0.0508(10) Uani 1 1 d . . . . .
H43 H 0.5585 0.3854 0.2055 0.061 Uiso 1 1 calc R U . . .
C53 C 0.51735(15) 0.47473(19) 0.17837(14) 0.0441(8) Uani 1 1 d . . . . .
H53 H 0.5518 0.4962 0.1771 0.053 Uiso 1 1 calc R U . . .
C63 C 0.46373(14) 0.50972(17) 0.16286(12) 0.0356(7) Uani 1 1 d . . . . .
C73 C 0.36743(16) 0.37601(16) 0.19069(13) 0.0391(7) Uani 1 1 d . . . . .
H73 H 0.3320 0.4074 0.1776 0.047 Uiso 1 1 calc R U . . .
C93 C 0.38351(18) 0.36220(18) 0.24953(14) 0.0467(8) Uani 1 1 d . . . . .
H93A H 0.4169 0.3298 0.2631 0.070 Uiso 1 1 calc R U . . .
H93B H 0.3482 0.3435 0.2537 0.070 Uiso 1 1 calc R U . . .
H93C H 0.3958 0.4043 0.2700 0.070 Uiso 1 1 calc R U . . .
C83 C 0.3480(2) 0.3118(2) 0.15836(16) 0.0598(11) Uani 1 1 d . . . . .
H83A H 0.3354 0.3219 0.1199 0.090 Uiso 1 1 calc R U . . .
H83B H 0.3140 0.2919 0.1640 0.090 Uiso 1 1 calc R U . . .
H83C H 0.3819 0.2800 0.1702 0.090 Uiso 1 1 calc R U . . .
C103 C 0.45912(15) 0.58099(19) 0.14304(16) 0.0466(9) Uani 1 1 d . . . . .
H103 H 0.4200 0.5993 0.1415 0.056 Uiso 1 1 calc R U . . .
C123 C 0.5077(2) 0.6260(2) 0.17942(18) 0.0669(12) Uani 1 1 d . . . . .
H12D H 0.5089 0.6240 0.2159 0.100 Uiso 1 1 calc R U . . .
H12E H 0.4996 0.6723 0.1659 0.100 Uiso 1 1 calc R U . . .
H12F H 0.5468 0.6113 0.1804 0.100 Uiso 1 1 calc R U . . .
C113 C 0.4563(3) 0.5850(3) 0.08740(19) 0.106(2) Uani 1 1 d . . . . .
H11G H 0.4954 0.5717 0.0878 0.159 Uiso 1 1 calc R U . . .
H11H H 0.4470 0.6313 0.0741 0.159 Uiso 1 1 calc R U . . .
H11I H 0.4247 0.5547 0.0636 0.159 Uiso 1 1 calc R U . . .
C14 C 0.38496(14) 0.57154(16) 0.28984(12) 0.0336(7) Uani 1 1 d . . . . .
H14A H 0.3577 0.6023 0.2980 0.040 Uiso 1 1 calc R U . . .
H14B H 0.3851 0.5284 0.3081 0.040 Uiso 1 1 calc R U . . .
C34 C 0.51705(15) 0.5496(2) 0.31470(14) 0.0459(8) Uani 1 1 d . . . . .
H34A H 0.5221 0.5094 0.3371 0.069 Uiso 1 1 calc R U . . .
H34B H 0.5559 0.5732 0.3262 0.069 Uiso 1 1 calc R U . . .
H34C H 0.5032 0.5363 0.2767 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4645(2) 0.6910(2) 0.29532(18) 0.0603(11) Uani 1 1 d . . . . .
H24A H 0.4535 0.6877 0.2564 0.090 Uiso 1 1 calc R U . . .
H24B H 0.5058 0.7085 0.3134 0.090 Uiso 1 1 calc R U . . .
H24C H 0.4363 0.7214 0.3018 0.090 Uiso 1 1 calc R U . . .
C44 C 0.48518(17) 0.6182(2) 0.39678(14) 0.0569(10) Uani 1 1 d . . . . .
H44A H 0.4580 0.6501 0.4033 0.085 Uiso 1 1 calc R U . . .
H44B H 0.5266 0.6359 0.4124 0.085 Uiso 1 1 calc R U . . .
H44C H 0.4840 0.5748 0.4136 0.085 Uiso 1 1 calc R U . . .
Fe2 Fe 0.85742(2) 0.54202(2) 0.22308(2) 0.02592(11) Uani 1 1 d . . . . .
Si Si 0.96219(4) 0.60072(5) 0.34128(4) 0.0377(2) Uani 1 1 d . . . . .
N15 N 0.77205(10) 0.54684(12) 0.17918(9) 0.0261(5) Uani 1 1 d . . . . .
N25 N 0.88110(10) 0.50367(12) 0.17022(9) 0.0261(5) Uani 1 1 d . . . . .
C55 C 0.86401(16) 0.45891(19) 0.08056(13) 0.0443(8) Uani 1 1 d . . . . .
H55A H 0.8926 0.4896 0.0750 0.066 Uiso 1 1 calc R U . . .
H55B H 0.8297 0.4505 0.0459 0.066 Uiso 1 1 calc R U . . .
H55C H 0.8844 0.4162 0.0954 0.066 Uiso 1 1 calc R U . . .
C45 C 0.84162(13) 0.48997(14) 0.11921(11) 0.0275(6) Uani 1 1 d . . . . .
C35 C 0.78063(13) 0.50387(14) 0.10023(11) 0.0278(6) Uani 1 1 d . . . . .
H35 H 0.7582 0.4952 0.0628 0.033 Uiso 1 1 calc R U . . .
C25 C 0.74676(13) 0.52853(14) 0.12690(11) 0.0282(6) Uani 1 1 d . . . . .
C15 C 0.67940(14) 0.53343(18) 0.09582(13) 0.0402(8) Uani 1 1 d . . . . .
H15A H 0.6593 0.5038 0.1122 0.060 Uiso 1 1 calc R U . . .
H15B H 0.6685 0.5197 0.0583 0.060 Uiso 1 1 calc R U . . .
H15C H 0.6664 0.5800 0.0966 0.060 Uiso 1 1 calc R U . . .
C16 C 0.73390(13) 0.56143(15) 0.20557(11) 0.0282(6) Uani 1 1 d . . . . .
C26 C 0.71721(15) 0.51040(16) 0.23174(13) 0.0363(7) Uani 1 1 d . . . . .
C36 C 0.68211(15) 0.52546(17) 0.25924(14) 0.0406(8) Uani 1 1 d . . . . .
H36 H 0.6709 0.4905 0.2772 0.049 Uiso 1 1 calc R U . . .
C46 C 0.66325(15) 0.58936(18) 0.26122(13) 0.0392(7) Uani 1 1 d . . . . .
H46 H 0.6389 0.5989 0.2803 0.047 Uiso 1 1 calc R U . . .
C56 C 0.67944(14) 0.63980(17) 0.23562(13) 0.0376(7) Uani 1 1 d . . . . .
H56 H 0.6664 0.6846 0.2373 0.045 Uiso 1 1 calc R U . . .
C66 C 0.71429(13) 0.62684(15) 0.20749(12) 0.0313(6) Uani 1 1 d . . . . .
C76 C 0.73575(19) 0.43867(18) 0.22979(17) 0.0514(10) Uani 1 1 d . . . . .
H76 H 0.7587 0.4364 0.2065 0.062 Uiso 1 1 calc R U . . .
C96 C 0.77603(17) 0.41334(19) 0.28537(19) 0.0616(12) Uani 1 1 d . . . . .
H96A H 0.8115 0.4427 0.3013 0.092 Uiso 1 1 calc R U . . .
H96B H 0.7892 0.3673 0.2827 0.092 Uiso 1 1 calc R U . . .
H96C H 0.7536 0.4135 0.3083 0.092 Uiso 1 1 calc R U . . .
C86 C 0.6800(2) 0.3930(2) 0.20520(17) 0.0623(11) Uani 1 1 d . . . . .
H86A H 0.6580 0.3932 0.2285 0.093 Uiso 1 1 calc R U . . .
H86B H 0.6929 0.3470 0.2022 0.093 Uiso 1 1 calc R U . . .
H86C H 0.6535 0.4097 0.1693 0.093 Uiso 1 1 calc R U . . .
C106 C 0.73229(15) 0.68339(15) 0.18091(13) 0.0352(7) Uani 1 1 d . . . . .
H106 H 0.7516 0.6634 0.1580 0.042 Uiso 1 1 calc R U . . .
C126 C 0.77885(17) 0.72794(17) 0.22292(15) 0.0440(8) Uani 1 1 d . . . . .
H12G H 0.7613 0.7475 0.2464 0.066 Uiso 1 1 calc R U . . .
H12H H 0.7909 0.7641 0.2048 0.066 Uiso 1 1 calc R U . . .
H12I H 0.8144 0.7010 0.2447 0.066 Uiso 1 1 calc R U . . .
C116 C 0.67850(18) 0.7249(2) 0.14449(15) 0.0533(10) Uani 1 1 d . . . . .
H11J H 0.6498 0.6959 0.1164 0.080 Uiso 1 1 calc R U . . .
H11K H 0.6924 0.7608 0.1275 0.080 Uiso 1 1 calc R U . . .
H11L H 0.6585 0.7447 0.1660 0.080 Uiso 1 1 calc R U . . .
C17 C 0.94004(13) 0.47648(15) 0.18756(11) 0.0292(6) Uani 1 1 d . . . . .
C27 C 0.95115(14) 0.41226(15) 0.21069(12) 0.0317(6) Uani 1 1 d . . . . .
C37 C 1.00827(15) 0.38505(17) 0.22684(13) 0.0376(7) Uani 1 1 d . . . . .
H37 H 1.0158 0.3408 0.2415 0.045 Uiso 1 1 calc R U . . .
C47 C 1.05418(15) 0.42059(18) 0.22211(13) 0.0395(8) Uani 1 1 d . . . . .
H47 H 1.0932 0.4011 0.2332 0.047 Uiso 1 1 calc R U . . .
C57 C 1.04352(14) 0.48440(18) 0.20136(13) 0.0374(7) Uani 1 1 d . . . . .
H57 H 1.0758 0.5094 0.1990 0.045 Uiso 1 1 calc R U . . .
C67 C 0.98687(14) 0.51328(16) 0.18370(12) 0.0325(6) Uani 1 1 d . . . . .
C77 C 0.90270(15) 0.37300(16) 0.21969(14) 0.0376(7) Uani 1 1 d . . . . .
H77 H 0.8698 0.4056 0.2160 0.045 Uiso 1 1 calc R U . . .
C97 C 0.9252(2) 0.3443(3) 0.27552(17) 0.0719(14) Uani 1 1 d . . . . .
H97A H 0.9556 0.3096 0.2799 0.108 Uiso 1 1 calc R U . . .
H97B H 0.8913 0.3242 0.2812 0.108 Uiso 1 1 calc R U . . .
H97C H 0.9433 0.3802 0.3020 0.108 Uiso 1 1 calc R U . . .
C87 C 0.8751(2) 0.3197(3) 0.1790(2) 0.0813(15) Uani 1 1 d . . . . .
H87A H 0.8596 0.3394 0.1427 0.122 Uiso 1 1 calc R U . . .
H87B H 0.8418 0.2986 0.1849 0.122 Uiso 1 1 calc R U . . .
H87C H 0.9057 0.2856 0.1823 0.122 Uiso 1 1 calc R U . . .
C107 C 0.97731(14) 0.58351(16) 0.16124(13) 0.0370(7) Uani 1 1 d . . . . .
H107 H 0.9333 0.5942 0.1483 0.044 Uiso 1 1 calc R U . . .
C117 C 1.01142(19) 0.6339(2) 0.20332(17) 0.0589(11) Uani 1 1 d . . . . .
H11M H 0.9979 0.6319 0.2328 0.088 Uiso 1 1 calc R U . . .
H11N H 1.0040 0.6791 0.1874 0.088 Uiso 1 1 calc R U . . .
H11O H 1.0548 0.6238 0.2175 0.088 Uiso 1 1 calc R U . . .
C127 C 0.9946(3) 0.5913(2) 0.1135(2) 0.0800(15) Uani 1 1 d . . . . .
H12J H 1.0385 0.5868 0.1261 0.120 Uiso 1 1 calc R U . . .
H12K H 0.9819 0.6357 0.0971 0.120 Uiso 1 1 calc R U . . .
H12L H 0.9744 0.5563 0.0867 0.120 Uiso 1 1 calc R U . . .
C68 C 0.89194(15) 0.55663(18) 0.30363(12) 0.0398(8) Uani 1 1 d . . . . .
H68A H 0.8603 0.5803 0.3112 0.048 Uiso 1 1 calc R U . . .
H68B H 0.8963 0.5114 0.3202 0.048 Uiso 1 1 calc R U . . .
C69 C 0.97953(18) 0.6060(2) 0.41516(14) 0.0570(11) Uani 1 1 d . . . . .
H69A H 0.9460 0.6283 0.4200 0.086 Uiso 1 1 calc R U . . .
H69B H 1.0168 0.6320 0.4337 0.086 Uiso 1 1 calc R U . . .
H69C H 0.9849 0.5605 0.4304 0.086 Uiso 1 1 calc R U . . .
C64 C 0.95937(17) 0.68901(19) 0.31822(17) 0.0541(10) Uani 1 1 d . . . . .
H64A H 0.9483 0.6897 0.2792 0.081 Uiso 1 1 calc R U . . .
H64B H 0.9992 0.7100 0.3371 0.081 Uiso 1 1 calc R U . . .
H64C H 0.9291 0.7141 0.3262 0.081 Uiso 1 1 calc R U . . .
C71 C 1.02768(15) 0.5564(2) 0.33674(14) 0.0460(8) Uani 1 1 d . . . . .
H71A H 1.0354 0.5143 0.3573 0.069 Uiso 1 1 calc R U . . .
H71B H 1.0636 0.5852 0.3517 0.069 Uiso 1 1 calc R U . . .
H71C H 1.0185 0.5464 0.2988 0.069 Uiso 1 1 calc R U . . .
K10 K 0.65108(3) 0.31823(3) 0.47335(3) 0.02948(14) Uani 1 1 d . . . . .
O10 O 0.65914(10) 0.18600(10) 0.44845(9) 0.0348(5) Uani 1 1 d . . . . .
O20 O 0.68502(10) 0.22099(10) 0.55480(9) 0.0345(5) Uani 1 1 d . . . . .
O30 O 0.65838(10) 0.35169(10) 0.57493(8) 0.0344(5) Uani 1 1 d . . . . .
O40 O 0.66614(9) 0.45094(10) 0.50651(8) 0.0328(5) Uani 1 1 d . . . . .
O50 O 0.63134(9) 0.41691(10) 0.39708(8) 0.0325(5) Uani 1 1 d . . . . .
O60 O 0.65192(9) 0.28591(11) 0.37221(8) 0.0347(5) Uani 1 1 d . . . . .
O70 O 0.53122(11) 0.33435(14) 0.43573(10) 0.0488(6) Uani 1 1 d . . . . .
O80 O 0.77045(10) 0.33583(12) 0.50102(10) 0.0419(5) Uani 1 1 d . . . . .
C10 C 0.69321(16) 0.14413(16) 0.49213(14) 0.0395(7) Uani 1 1 d . . . . .
H10A H 0.7367 0.1554 0.5053 0.047 Uiso 1 1 calc R U . . .
H10B H 0.6877 0.0964 0.4805 0.047 Uiso 1 1 calc R U . . .
C20 C 0.67241(17) 0.15437(16) 0.53578(15) 0.0427(8) Uani 1 1 d . . . . .
H20A H 0.6284 0.1458 0.5219 0.051 Uiso 1 1 calc R U . . .
H20B H 0.6934 0.1225 0.5657 0.051 Uiso 1 1 calc R U . . .
C30 C 0.66226(16) 0.23587(17) 0.59379(13) 0.0395(7) Uani 1 1 d . . . . .
H30A H 0.6764 0.2017 0.6229 0.047 Uiso 1 1 calc R U . . .
H30B H 0.6175 0.2351 0.5769 0.047 Uiso 1 1 calc R U . . .
C40 C 0.68384(16) 0.30339(17) 0.61652(13) 0.0389(7) Uani 1 1 d . . . . .
H40A H 0.6714 0.3130 0.6463 0.047 Uiso 1 1 calc R U . . .
H40B H 0.7286 0.3052 0.6311 0.047 Uiso 1 1 calc R U . . .
C50 C 0.67863(16) 0.41728(16) 0.59364(14) 0.0406(8) Uani 1 1 d . . . . .
H50A H 0.7231 0.4201 0.6059 0.049 Uiso 1 1 calc R U . . .
H50B H 0.6685 0.4286 0.6245 0.049 Uiso 1 1 calc R U . . .
C60 C 0.64832(16) 0.46522(16) 0.54847(14) 0.0397(7) Uani 1 1 d . . . . .
H60A H 0.6038 0.4609 0.5352 0.048 Uiso 1 1 calc R U . . .
H60B H 0.6597 0.5120 0.5612 0.048 Uiso 1 1 calc R U . . .
C70 C 0.64246(16) 0.49771(16) 0.46385(14) 0.0416(8) Uani 1 1 d . . . . .
H70A H 0.6582 0.5433 0.4770 0.050 Uiso 1 1 calc R U . . .
H70B H 0.5978 0.4990 0.4501 0.050 Uiso 1 1 calc R U . . .
C80 C 0.66034(15) 0.47755(16) 0.41994(14) 0.0399(8) Uani 1 1 d . . . . .
H80A H 0.6487 0.5131 0.3919 0.048 Uiso 1 1 calc R U . . .
H80B H 0.7048 0.4716 0.4345 0.048 Uiso 1 1 calc R U . . .
C90 C 0.63850(16) 0.40028(18) 0.34976(13) 0.0407(8) Uani 1 1 d . . . . .
H90A H 0.6819 0.4023 0.3566 0.049 Uiso 1 1 calc R U . . .
H90B H 0.6162 0.4329 0.3208 0.049 Uiso 1 1 calc R U . . .
C100 C 0.61501(15) 0.33177(17) 0.33271(13) 0.0397(7) Uani 1 1 d . . . . .
H10C H 0.5727 0.3285 0.3290 0.048 Uiso 1 1 calc R U . . .
H10D H 0.6157 0.3212 0.2973 0.048 Uiso 1 1 calc R U . . .
C110 C 0.63356(15) 0.21859(17) 0.35882(13) 0.0401(7) Uani 1 1 d . . . . .
H11P H 0.6370 0.2061 0.3249 0.048 Uiso 1 1 calc R U . . .
H11Q H 0.5908 0.2133 0.3533 0.048 Uiso 1 1 calc R U . . .
C120 C 0.67239(15) 0.17417(16) 0.40308(13) 0.0366(7) Uani 1 1 d . . . . .
H12M H 0.6645 0.1264 0.3918 0.044 Uiso 1 1 calc R U . . .
H12N H 0.7156 0.1839 0.4122 0.044 Uiso 1 1 calc R U . . .
C160 C 0.50572(19) 0.3389(2) 0.47308(17) 0.0564(10) Uani 1 1 d . . . . .
H16A H 0.5375 0.3420 0.5103 0.068 Uiso 1 1 calc R U . . .
H16B H 0.4800 0.2992 0.4706 0.068 Uiso 1 1 calc R U . . .
C150 C 0.46864(19) 0.4018(2) 0.45819(16) 0.0580(10) Uani 1 1 d . . . . .
H15D H 0.4356 0.4002 0.4707 0.070 Uiso 1 1 calc R U . . .
H15E H 0.4939 0.4421 0.4736 0.070 Uiso 1 1 calc R U . . .
C140 C 0.44452(18) 0.4017(2) 0.39879(16) 0.0603(11) Uani 1 1 d . . . . .
H14C H 0.4431 0.4480 0.3848 0.072 Uiso 1 1 calc R U . . .
H14D H 0.4033 0.3823 0.3829 0.072 Uiso 1 1 calc R U . . .
C130 C 0.48753(18) 0.3592(2) 0.38599(15) 0.0594(11) Uani 1 1 d . . . . .
H13A H 0.4658 0.3213 0.3622 0.071 Uiso 1 1 calc R U . . .
H13B H 0.5074 0.3862 0.3673 0.071 Uiso 1 1 calc R U . . .
C170 C 0.80876(17) 0.31643(19) 0.55457(15) 0.0475(9) Uani 1 1 d . . . . .
H17A H 0.7888 0.2821 0.5681 0.057 Uiso 1 1 calc R U . . .
H17B H 0.8190 0.3558 0.5791 0.057 Uiso 1 1 calc R U . . .
C180 C 0.86427(18) 0.2882(3) 0.55145(17) 0.0721(14) Uani 1 1 d . . . . .
H18A H 0.8968 0.3224 0.5619 0.087 Uiso 1 1 calc R U . . .
H18B H 0.8792 0.2485 0.5754 0.087 Uiso 1 1 calc R U . . .
C190 C 0.8451(2) 0.2694(4) 0.4958(2) 0.105(2) Uani 1 1 d . . . . .
H19A H 0.8316 0.2219 0.4904 0.126 Uiso 1 1 calc R U . . .
H19B H 0.8788 0.2747 0.4844 0.126 Uiso 1 1 calc R U . . .
C200 C 0.79573(16) 0.31370(18) 0.46508(14) 0.0432(8) Uani 1 1 d . . . . .
H20C H 0.8106 0.3525 0.4511 0.052 Uiso 1 1 calc R U . . .
H20D H 0.7651 0.2894 0.4341 0.052 Uiso 1 1 calc R U . . .
K20 K 0.82121(3) 0.67206(3) 0.50749(3) 0.03318(15) Uani 1 1 d . . . . .
O90 O 0.81509(11) 0.63706(12) 0.40789(9) 0.0447(6) Uani 1 1 d . . . . .
O100 O 0.81210(10) 0.53784(10) 0.47833(9) 0.0348(5) Uani 1 1 d . . . . .
O110 O 0.85091(9) 0.57469(10) 0.58566(8) 0.0321(5) Uani 1 1 d . . . . .
O120 O 0.83439(9) 0.70805(10) 0.61139(8) 0.0339(5) Uani 1 1 d . . . . .
O130 O 0.82344(10) 0.80641(11) 0.53378(9) 0.0378(5) Uani 1 1 d . . . . .
O140 O 0.78954(12) 0.76939(12) 0.42716(10) 0.0475(6) Uani 1 1 d . . . . .
O150 O 0.70283(11) 0.66448(13) 0.48446(10) 0.0483(6) Uani 1 1 d . . . . .
O160 O 0.94074(13) 0.66542(15) 0.54900(14) 0.0725(9) Uani 1 1 d . . . . .
C210 C 0.79534(18) 0.57099(18) 0.39085(14) 0.0461(8) Uani 1 1 d . . . . .
H21A H 0.8034 0.5595 0.3589 0.055 Uiso 1 1 calc R U . . .
H21B H 0.7512 0.5675 0.3805 0.055 Uiso 1 1 calc R U . . .
C220 C 0.82767(18) 0.52412(19) 0.43509(15) 0.0475(9) Uani 1 1 d . . . . .
H22A H 0.8166 0.4772 0.4227 0.057 Uiso 1 1 calc R U . . .
H22B H 0.8719 0.5293 0.4467 0.057 Uiso 1 1 calc R U . . .
C230 C 0.83724(17) 0.49125(16) 0.52123(14) 0.0429(8) Uani 1 1 d . . . . .
H23A H 0.8817 0.4893 0.5333 0.051 Uiso 1 1 calc R U . . .
H23B H 0.8206 0.4457 0.5089 0.051 Uiso 1 1 calc R U . . .
C240 C 0.82235(16) 0.51282(16) 0.56631(13) 0.0392(7) Uani 1 1 d . . . . .
H24D H 0.7780 0.5177 0.5537 0.047 Uiso 1 1 calc R U . . .
H24E H 0.8366 0.4788 0.5955 0.047 Uiso 1 1 calc R U . . .
C250 C 0.84744(15) 0.59366(16) 0.63429(12) 0.0359(7) Uani 1 1 d . . . . .
H25A H 0.8705 0.5614 0.6633 0.043 Uiso 1 1 calc R U . . .
H25B H 0.8047 0.5931 0.6297 0.043 Uiso 1 1 calc R U . . .
C260 C 0.87271(15) 0.66188(16) 0.64926(13) 0.0378(7) Uani 1 1 d . . . . .
H26A H 0.8760 0.6733 0.6859 0.045 Uiso 1 1 calc R U . . .
H26B H 0.9137 0.6638 0.6496 0.045 Uiso 1 1 calc R U . . .
C270 C 0.85469(15) 0.77481(16) 0.62412(13) 0.0386(7) Uani 1 1 d . . . . .
H27A H 0.8968 0.7788 0.6273 0.046 Uiso 1 1 calc R U . . .
H27B H 0.8541 0.7878 0.6591 0.046 Uiso 1 1 calc R U . . .
C280 C 0.81460(15) 0.81970(16) 0.58096(14) 0.0399(7) Uani 1 1 d . . . . .
H28A H 0.7718 0.8114 0.5744 0.048 Uiso 1 1 calc R U . . .
H28B H 0.8243 0.8674 0.5918 0.048 Uiso 1 1 calc R U . . .
C290 C 0.78979(18) 0.84965(17) 0.49073(15) 0.0477(9) Uani 1 1 d . . . . .
H29A H 0.7987 0.8972 0.5023 0.057 Uiso 1 1 calc R U . . .
H29B H 0.7460 0.8418 0.4796 0.057 Uiso 1 1 calc R U . . .
C300 C 0.8060(2) 0.83642(17) 0.44512(16) 0.0519(9) Uani 1 1 d . . . . .
H30C H 0.7845 0.8683 0.4154 0.062 Uiso 1 1 calc R U . . .
H30D H 0.8501 0.8427 0.4565 0.062 Uiso 1 1 calc R U . . .
C310 C 0.8064(2) 0.7525(2) 0.38541(17) 0.0667(12) Uani 1 1 d . . . . .
H31A H 0.8509 0.7549 0.3985 0.080 Uiso 1 1 calc R U . . .
H31B H 0.7883 0.7850 0.3553 0.080 Uiso 1 1 calc R U . . .
C320 C 0.7854(2) 0.6839(2) 0.36610(15) 0.0595(11) Uani 1 1 d . . . . .
H32A H 0.7411 0.6809 0.3548 0.071 Uiso 1 1 calc R U . . .
H32B H 0.7943 0.6734 0.3344 0.071 Uiso 1 1 calc R U . . .
C330 C 0.68209(17) 0.68082(19) 0.52437(15) 0.0471(8) Uani 1 1 d . . . . .
H33A H 0.7166 0.6920 0.5588 0.057 Uiso 1 1 calc R U . . .
H33B H 0.6598 0.6424 0.5307 0.057 Uiso 1 1 calc R U . . .
C340 C 0.64113(19) 0.7405(2) 0.50383(18) 0.0613(11) Uani 1 1 d . . . . .
H34D H 0.6031 0.7336 0.5085 0.074 Uiso 1 1 calc R U . . .
H34E H 0.6611 0.7818 0.5234 0.074 Uiso 1 1 calc R U . . .
C350 C 0.6287(2) 0.7458(2) 0.44585(18) 0.0606(11) Uani 1 1 d . . . . .
H35A H 0.5845 0.7455 0.4234 0.073 Uiso 1 1 calc R U . . .
H35B H 0.6460 0.7879 0.4386 0.073 Uiso 1 1 calc R U . . .
C360 C 0.65782(18) 0.6864(2) 0.43422(16) 0.0550(10) Uani 1 1 d . . . . .
H36A H 0.6277 0.6503 0.4176 0.066 Uiso 1 1 calc R U . . .
H36B H 0.6764 0.6984 0.4090 0.066 Uiso 1 1 calc R U . . .
C370 C 0.98210(19) 0.6133(3) 0.56462(19) 0.0679(12) Uani 1 1 d . . . . .
H37A H 0.9716 0.5784 0.5361 0.081 Uiso 1 1 calc R U . . .
H37B H 0.9846 0.5922 0.5985 0.081 Uiso 1 1 calc R U . . .
C380 C 1.04270(19) 0.6499(3) 0.57301(19) 0.0850(18) Uani 1 1 d . . . . .
H38A H 1.0754 0.6389 0.6086 0.102 Uiso 1 1 calc R U . . .
H38B H 1.0560 0.6382 0.5441 0.102 Uiso 1 1 calc R U . . .
C390 C 1.0245(2) 0.7227(3) 0.5699(2) 0.0928(17) Uani 1 1 d . . . . .
H39A H 1.0299 0.7398 0.6059 0.111 Uiso 1 1 calc R U . . .
H39B H 1.0487 0.7508 0.5560 0.111 Uiso 1 1 calc R U . . .
C400 C 0.9621(2) 0.7232(3) 0.5334(3) 0.0862(16) Uani 1 1 d . . . . .
H40C H 0.9414 0.7641 0.5381 0.103 Uiso 1 1 calc R U . . .
H40D H 0.9570 0.7202 0.4954 0.103 Uiso 1 1 calc R U . . .
O170 O 0.50603(12) 0.19982(12) 0.54999(10) 0.0494(6) Uani 1 1 d . . . . .
C410 C 0.4897(3) 0.1592(2) 0.50430(18) 0.0897(19) Uani 1 1 d . . . . .
H41A H 0.5135 0.1715 0.4835 0.108 Uiso 1 1 calc R U . . .
H41B H 0.4462 0.1651 0.4807 0.108 Uiso 1 1 calc R U . . .
C420 C 0.5021(2) 0.0880(2) 0.52300(18) 0.0720(13) Uani 1 1 d . . . . .
H42A H 0.4641 0.0636 0.5164 0.086 Uiso 1 1 calc R U . . .
H42B H 0.5239 0.0640 0.5044 0.086 Uiso 1 1 calc R U . . .
C430 C 0.5402(2) 0.0939(2) 0.58163(17) 0.0593(11) Uani 1 1 d . . . . .
H43A H 0.5323 0.0564 0.6019 0.071 Uiso 1 1 calc R U . . .
H43B H 0.5838 0.0942 0.5890 0.071 Uiso 1 1 calc R U . . .
C440 C 0.52145(18) 0.15883(18) 0.59591(15) 0.0489(9) Uani 1 1 d . . . . .
H44D H 0.4862 0.1527 0.6051 0.059 Uiso 1 1 calc R U . . .
H44E H 0.5550 0.1792 0.6273 0.059 Uiso 1 1 calc R U . . .
O180 O 0.95016(15) 0.84354(16) 0.43597(16) 0.0817(10) Uani 1 1 d . . . . .
C480 C 0.96090(19) 0.9104(2) 0.4520(2) 0.0636(11) Uani 1 1 d . . . . .
H48A H 0.9393 0.9228 0.4747 0.076 Uiso 1 1 calc R U . . .
H48B H 0.9473 0.9406 0.4201 0.076 Uiso 1 1 calc R U . . .
C470 C 1.0274(2) 0.9156(3) 0.4834(2) 0.0832(16) Uani 1 1 d . . . . .
H47A H 1.0421 0.9616 0.4814 0.100 Uiso 1 1 calc R U . . .
H47B H 1.0392 0.9033 0.5217 0.100 Uiso 1 1 calc R U . . .
C460 C 1.0496(2) 0.8687(3) 0.4570(3) 0.104(2) Uani 1 1 d . . . . .
H46A H 1.0862 0.8461 0.4834 0.125 Uiso 1 1 calc R U . . .
H46B H 1.0601 0.8914 0.4296 0.125 Uiso 1 1 calc R U . . .
C450 C 1.0015(3) 0.8199(2) 0.4315(2) 0.0748(14) Uani 1 1 d . . . . .
H45A H 0.9938 0.8144 0.3930 0.090 Uiso 1 1 calc R U . . .
H45B H 1.0132 0.7756 0.4496 0.090 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 N21 1.910(2) . ?
Fe1 N11 1.916(2) . ?
Fe1 C14 2.014(3) . ?
Si14 C14 1.808(3) . ?
Si14 C34 1.853(4) . ?
Si14 C24 1.855(4) . ?
Si14 C44 1.868(4) . ?
N11 C21 1.343(4) . ?
N11 C12 1.413(4) . ?
N21 C41 1.349(4) . ?
N21 C13 1.413(4) . ?
C11 C21 1.492(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.389(4) . ?
C31 C41 1.390(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.491(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C22 1.395(4) . ?
C12 C62 1.398(4) . ?
C22 C32 1.378(4) . ?
C22 C72 1.500(4) . ?
C32 C42 1.362(5) . ?
C32 H32 0.9500 . ?
C42 C52 1.360(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.377(4) . ?
C52 H52 0.9500 . ?
C62 C102 1.497(4) . ?
C72 C92 1.505(4) . ?
C72 C82 1.514(4) . ?
C72 H72 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C102 C112 1.512(5) . ?
C102 C122 1.519(4) . ?
C102 H102 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C63 1.387(4) . ?
C13 C23 1.405(4) . ?
C23 C33 1.372(4) . ?
C23 C73 1.498(5) . ?
C33 C43 1.358(5) . ?
C33 H33 0.9500 . ?
C43 C53 1.372(5) . ?
C43 H43 0.9500 . ?
C53 C63 1.378(4) . ?
C53 H53 0.9500 . ?
C63 C103 1.502(5) . ?
C73 C93 1.506(5) . ?
C73 C83 1.509(5) . ?
C73 H73 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C103 C123 1.486(6) . ?
C103 C113 1.486(6) . ?
C103 H103 1.0000 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Fe2 N25 1.908(2) . ?
Fe2 N15 1.920(2) . ?
Fe2 C68 2.016(3) . ?
Si C68 1.812(3) . ?
Si C64 1.853(4) . ?
Si C71 1.862(4) . ?
Si C69 1.875(4) . ?
N15 C25 1.344(4) . ?
N15 C16 1.412(4) . ?
N25 C45 1.349(4) . ?
N25 C17 1.414(4) . ?
C55 C45 1.497(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C45 C35 1.379(4) . ?
C35 C25 1.387(4) . ?
C35 H35 0.9500 . ?
C25 C15 1.502(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C26 1.389(4) . ?
C16 C66 1.391(4) . ?
C26 C36 1.375(4) . ?
C26 C76 1.501(5) . ?
C36 C46 1.357(5) . ?
C36 H36 0.9500 . ?
C46 C56 1.365(5) . ?
C46 H46 0.9500 . ?
C56 C66 1.375(4) . ?
C56 H56 0.9500 . ?
C66 C106 1.493(4) . ?
C76 C96 1.508(6) . ?
C76 C86 1.533(6) . ?
C76 H76 1.0000 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C106 C116 1.516(5) . ?
C106 C126 1.517(5) . ?
C106 H106 1.0000 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C17 C67 1.389(4) . ?
C17 C27 1.398(4) . ?
C27 C37 1.379(4) . ?
C27 C77 1.510(4) . ?
C37 C47 1.367(5) . ?
C37 H37 0.9500 . ?
C47 C57 1.367(5) . ?
C47 H47 0.9500 . ?
C57 C67 1.379(4) . ?
C57 H57 0.9500 . ?
C67 C107 1.501(4) . ?
C77 C87 1.478(5) . ?
C77 C97 1.497(5) . ?
C77 H77 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C107 C117 1.487(5) . ?
C107 C127 1.523(5) . ?
C107 H107 1.0000 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
K10 O70 2.674(2) . ?
K10 O80 2.696(2) . ?
K10 O10 2.738(2) . ?
K10 O50 2.746(2) . ?
K10 O40 2.760(2) . ?
K10 O30 2.770(2) . ?
K10 O20 2.793(2) . ?
K10 O60 2.827(2) . ?
K10 C80 3.524(3) . ?
O10 C10 1.405(4) . ?
O10 C120 1.413(4) . ?
O20 C20 1.407(4) . ?
O20 C30 1.410(4) . ?
O30 C50 1.411(4) . ?
O30 C40 1.415(4) . ?
O40 C60 1.402(4) . ?
O40 C70 1.410(4) . ?
O50 C90 1.404(4) . ?
O50 C80 1.404(4) . ?
O60 C110 1.408(4) . ?
O60 C100 1.411(4) . ?
O70 C160 1.389(4) . ?
O70 C130 1.419(4) . ?
O80 C200 1.418(4) . ?
O80 C170 1.420(4) . ?
C10 C20 1.479(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C40 1.479(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 C60 1.487(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C70 C80 1.480(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C90 C100 1.474(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C110 C120 1.476(5) . ?
C110 H11P 0.9900 . ?
C110 H11Q 0.9900 . ?
C120 H12M 0.9900 . ?
C120 H12N 0.9900 . ?
C160 C150 1.493(5) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C150 C140 1.472(5) . ?
C150 H15D 0.9900 . ?
C150 H15E 0.9900 . ?
C140 C130 1.488(5) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C170 C180 1.491(6) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C180 C190 1.435(7) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C190 C200 1.443(6) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C200 H20C 0.9900 . ?
C200 H20D 0.9900 . ?
K20 O160 2.645(3) . ?
K20 O150 2.678(2) . ?
K20 O90 2.735(2) . ?
K20 O110 2.739(2) . ?
K20 O130 2.756(2) . ?
K20 O100 2.763(2) . ?
K20 O140 2.775(2) . ?
K20 O120 2.797(2) . ?
K20 C400 3.348(5) . ?
K20 C260 3.530(3) . ?
K20 C240 3.537(3) . ?
O90 C210 1.408(4) . ?
O90 C320 1.414(5) . ?
O100 C220 1.399(4) . ?
O100 C230 1.414(4) . ?
O110 C240 1.402(4) . ?
O110 C250 1.407(4) . ?
O120 C260 1.406(4) . ?
O120 C270 1.407(4) . ?
O130 C280 1.407(4) . ?
O130 C290 1.409(4) . ?
O140 C310 1.393(5) . ?
O140 C300 1.417(4) . ?
O150 C330 1.406(4) . ?
O150 C360 1.421(5) . ?
O160 C370 1.381(5) . ?
O160 C400 1.393(5) . ?
C210 C220 1.466(5) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C230 C240 1.474(5) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C240 H24D 0.9900 . ?
C240 H24E 0.9900 . ?
C250 C260 1.473(5) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C260 H26A 0.9900 . ?
C260 H26B 0.9900 . ?
C270 C280 1.475(5) . ?
C270 H27A 0.9900 . ?
C270 H27B 0.9900 . ?
C280 H28A 0.9900 . ?
C280 H28B 0.9900 . ?
C290 C300 1.468(5) . ?
C290 H29A 0.9900 . ?
C290 H29B 0.9900 . ?
C300 H30C 0.9900 . ?
C300 H30D 0.9900 . ?
C310 C320 1.473(6) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C330 C340 1.498(5) . ?
C330 H33A 0.9900 . ?
C330 H33B 0.9900 . ?
C340 C350 1.479(6) . ?
C340 H34D 0.9900 . ?
C340 H34E 0.9900 . ?
C350 C360 1.475(6) . ?
C350 H35A 0.9900 . ?
C350 H35B 0.9900 . ?
C360 H36A 0.9900 . ?
C360 H36B 0.9900 . ?
C370 C380 1.569(7) . ?
C370 H37A 0.9900 . ?
C370 H37B 0.9900 . ?
C380 C390 1.502(8) . ?
C380 H38A 0.9900 . ?
C380 H38B 0.9900 . ?
C390 C400 1.429(7) . ?
C390 H39A 0.9900 . ?
C390 H39B 0.9900 . ?
C400 H40C 0.9900 . ?
C400 H40D 0.9900 . ?
O170 C410 1.394(5) . ?
O170 C440 1.405(4) . ?
C410 C420 1.490(6) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C420 C430 1.481(6) . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?
C430 C440 1.471(5) . ?
C430 H43A 0.9900 . ?
C430 H43B 0.9900 . ?
C440 H44D 0.9900 . ?
C440 H44E 0.9900 . ?
O180 C450 1.380(6) . ?
O180 C480 1.389(5) . ?
C480 C470 1.486(6) . ?
C480 H48A 0.9900 . ?
C480 H48B 0.9900 . ?
C470 C460 1.407(7) . ?
C470 H47A 0.9900 . ?
C470 H47B 0.9900 . ?
C460 C450 1.453(7) . ?
C460 H46A 0.9900 . ?
C460 H46B 0.9900 . ?
C450 H45A 0.9900 . ?
C450 H45B 0.9900 . ?

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
N21 Fe1 N11 97.68(10) . . ?
N21 Fe1 C14 143.14(11) . . ?
N11 Fe1 C14 117.63(11) . . ?
C14 Si14 C34 111.13(16) . . ?
C14 Si14 C24 111.06(17) . . ?
C34 Si14 C24 109.98(19) . . ?
C14 Si14 C44 113.01(16) . . ?
C34 Si14 C44 105.89(18) . . ?
C24 Si14 C44 105.5(2) . . ?
C21 N11 C12 119.8(2) . . ?
C21 N11 Fe1 123.74(19) . . ?
C12 N11 Fe1 116.17(18) . . ?
C41 N21 C13 117.9(2) . . ?
C41 N21 Fe1 122.86(19) . . ?
C13 N21 Fe1 117.07(18) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 122.2(3) . . ?
N11 C21 C11 120.1(3) . . ?
C31 C21 C11 117.7(3) . . ?
C21 C31 C41 129.9(3) . . ?
C21 C31 H31 115.0 . . ?
C41 C31 H31 115.0 . . ?
N21 C41 C31 123.1(3) . . ?
N21 C41 C51 119.4(3) . . ?
C31 C41 C51 117.5(3) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C12 C62 120.0(3) . . ?
C22 C12 N11 119.2(3) . . ?
C62 C12 N11 120.6(3) . . ?
C32 C22 C12 118.5(3) . . ?
C32 C22 C72 121.1(3) . . ?
C12 C22 C72 120.3(3) . . ?
C42 C32 C22 121.7(3) . . ?
C42 C32 H32 119.2 . . ?
C22 C32 H32 119.2 . . ?
C52 C42 C32 119.4(3) . . ?
C52 C42 H42 120.3 . . ?
C32 C42 H42 120.3 . . ?
C42 C52 C62 121.7(3) . . ?
C42 C52 H52 119.2 . . ?
C62 C52 H52 119.2 . . ?
C52 C62 C12 118.6(3) . . ?
C52 C62 C102 120.1(3) . . ?
C12 C62 C102 121.1(3) . . ?
C22 C72 C92 113.6(3) . . ?
C22 C72 C82 112.6(3) . . ?
C92 C72 C82 110.1(3) . . ?
C22 C72 H72 106.7 . . ?
C92 C72 H72 106.7 . . ?
C82 C72 H72 106.7 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C62 C102 C112 109.3(3) . . ?
C62 C102 C122 112.7(3) . . ?
C112 C102 C122 110.9(3) . . ?
C62 C102 H102 107.9 . . ?
C112 C102 H102 107.9 . . ?
C122 C102 H102 107.9 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C63 C13 C23 120.5(3) . . ?
C63 C13 N21 121.0(3) . . ?
C23 C13 N21 118.3(3) . . ?
C33 C23 C13 118.4(3) . . ?
C33 C23 C73 119.4(3) . . ?
C13 C23 C73 122.1(3) . . ?
C43 C33 C23 121.2(3) . . ?
C43 C33 H33 119.4 . . ?
C23 C33 H33 119.4 . . ?
C33 C43 C53 120.5(3) . . ?
C33 C43 H43 119.8 . . ?
C53 C43 H43 119.8 . . ?
C43 C53 C63 120.7(3) . . ?
C43 C53 H53 119.7 . . ?
C63 C53 H53 119.7 . . ?
C53 C63 C13 118.7(3) . . ?
C53 C63 C103 120.4(3) . . ?
C13 C63 C103 120.8(3) . . ?
C23 C73 C93 110.5(3) . . ?
C23 C73 C83 113.1(3) . . ?
C93 C73 C83 110.2(3) . . ?
C23 C73 H73 107.6 . . ?
C93 C73 H73 107.6 . . ?
C83 C73 H73 107.6 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C123 C103 C113 109.7(4) . . ?
C123 C103 C63 114.0(3) . . ?
C113 C103 C63 112.4(4) . . ?
C123 C103 H103 106.8 . . ?
C113 C103 H103 106.8 . . ?
C63 C103 H103 106.8 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
Si14 C14 Fe1 122.11(16) . . ?
Si14 C14 H14A 106.8 . . ?
Fe1 C14 H14A 106.8 . . ?
Si14 C14 H14B 106.8 . . ?
Fe1 C14 H14B 106.8 . . ?
H14A C14 H14B 106.6 . . ?
Si14 C34 H34A 109.5 . . ?
Si14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si14 C24 H24A 109.5 . . ?
Si14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si14 C44 H44A 109.5 . . ?
Si14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N25 Fe2 N15 97.64(10) . . ?
N25 Fe2 C68 138.91(12) . . ?
N15 Fe2 C68 121.88(12) . . ?
C68 Si C64 111.75(17) . . ?
C68 Si C71 111.32(17) . . ?
C64 Si C71 109.82(18) . . ?
C68 Si C69 112.14(16) . . ?
C64 Si C69 105.6(2) . . ?
C71 Si C69 105.89(18) . . ?
C25 N15 C16 118.7(2) . . ?
C25 N15 Fe2 123.38(19) . . ?
C16 N15 Fe2 117.28(18) . . ?
C45 N25 C17 117.3(2) . . ?
C45 N25 Fe2 123.13(19) . . ?
C17 N25 Fe2 118.41(18) . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N25 C45 C35 122.9(3) . . ?
N25 C45 C55 119.6(3) . . ?
C35 C45 C55 117.5(3) . . ?
C45 C35 C25 130.4(3) . . ?
C45 C35 H35 114.8 . . ?
C25 C35 H35 114.8 . . ?
N15 C25 C35 122.3(3) . . ?
N15 C25 C15 119.7(3) . . ?
C35 C25 C15 118.0(3) . . ?
C25 C15 H15A 109.5 . . ?
C25 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C25 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C16 C66 119.1(3) . . ?
C26 C16 N15 119.9(3) . . ?
C66 C16 N15 121.0(3) . . ?
C36 C26 C16 119.6(3) . . ?
C36 C26 C76 119.1(3) . . ?
C16 C26 C76 121.3(3) . . ?
C46 C36 C26 121.2(3) . . ?
C46 C36 H36 119.4 . . ?
C26 C36 H36 119.4 . . ?
C36 C46 C56 119.6(3) . . ?
C36 C46 H46 120.2 . . ?
C56 C46 H46 120.2 . . ?
C46 C56 C66 121.0(3) . . ?
C46 C56 H56 119.5 . . ?
C66 C56 H56 119.5 . . ?
C56 C66 C16 119.5(3) . . ?
C56 C66 C106 119.7(3) . . ?
C16 C66 C106 120.8(3) . . ?
C26 C76 C96 111.2(3) . . ?
C26 C76 C86 110.7(3) . . ?
C96 C76 C86 109.4(3) . . ?
C26 C76 H76 108.5 . . ?
C96 C76 H76 108.5 . . ?
C86 C76 H76 108.5 . . ?
C76 C96 H96A 109.5 . . ?
C76 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C76 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C76 C86 H86A 109.5 . . ?
C76 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C76 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C66 C106 C116 112.3(3) . . ?
C66 C106 C126 110.5(3) . . ?
C116 C106 C126 110.4(3) . . ?
C66 C106 H106 107.8 . . ?
C116 C106 H106 107.8 . . ?
C126 C106 H106 107.8 . . ?
C106 C126 H12G 109.5 . . ?
C106 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C106 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C106 C116 H11J 109.5 . . ?
C106 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C106 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C67 C17 C27 120.0(3) . . ?
C67 C17 N25 121.2(3) . . ?
C27 C17 N25 118.7(3) . . ?
C37 C27 C17 118.9(3) . . ?
C37 C27 C77 119.5(3) . . ?
C17 C27 C77 121.6(3) . . ?
C47 C37 C27 121.1(3) . . ?
C47 C37 H37 119.4 . . ?
C27 C37 H37 119.4 . . ?
C37 C47 C57 119.6(3) . . ?
C37 C47 H47 120.2 . . ?
C57 C47 H47 120.2 . . ?
C47 C57 C67 121.4(3) . . ?
C47 C57 H57 119.3 . . ?
C67 C57 H57 119.3 . . ?
C57 C67 C17 118.8(3) . . ?
C57 C67 C107 119.5(3) . . ?
C17 C67 C107 121.6(3) . . ?
C87 C77 C97 110.4(4) . . ?
C87 C77 C27 113.1(3) . . ?
C97 C77 C27 112.1(3) . . ?
C87 C77 H77 107.0 . . ?
C97 C77 H77 107.0 . . ?
C27 C77 H77 107.0 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C77 C87 H87A 109.5 . . ?
C77 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C77 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C117 C107 C67 111.6(3) . . ?
C117 C107 C127 109.0(3) . . ?
C67 C107 C127 112.9(3) . . ?
C117 C107 H107 107.7 . . ?
C67 C107 H107 107.7 . . ?
C127 C107 H107 107.7 . . ?
C107 C117 H11M 109.5 . . ?
C107 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C107 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C107 C127 H12J 109.5 . . ?
C107 C127 H12K 109.5 . . ?
H12J C127 H12K 109.5 . . ?
C107 C127 H12L 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
Si C68 Fe2 123.87(17) . . ?
Si C68 H68A 106.4 . . ?
Fe2 C68 H68A 106.4 . . ?
Si C68 H68B 106.4 . . ?
Fe2 C68 H68B 106.4 . . ?
H68A C68 H68B 106.4 . . ?
Si C69 H69A 109.5 . . ?
Si C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si C64 H64A 109.5 . . ?
Si C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si C71 H71A 109.5 . . ?
Si C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O70 K10 O80 164.60(8) . . ?
O70 K10 O10 101.35(8) . . ?
O80 K10 O10 90.93(7) . . ?
O70 K10 O50 78.49(7) . . ?
O80 K10 O50 87.31(7) . . ?
O10 K10 O50 120.42(7) . . ?
O70 K10 O40 89.31(8) . . ?
O80 K10 O40 78.59(7) . . ?
O10 K10 O40 169.35(7) . . ?
O50 K10 O40 61.54(6) . . ?
O70 K10 O30 88.14(7) . . ?
O80 K10 O30 93.91(7) . . ?
O10 K10 O30 119.58(7) . . ?
O50 K10 O30 119.96(7) . . ?
O40 K10 O30 60.03(6) . . ?
O70 K10 O20 107.83(7) . . ?
O80 K10 O20 86.27(7) . . ?
O10 K10 O20 60.31(6) . . ?
O50 K10 O20 173.55(7) . . ?
O40 K10 O20 116.44(7) . . ?
O30 K10 O20 60.01(6) . . ?
O70 K10 O60 95.48(7) . . ?
O80 K10 O60 82.30(7) . . ?
O10 K10 O60 60.86(6) . . ?
O50 K10 O60 59.90(6) . . ?
O40 K10 O60 118.73(6) . . ?
O30 K10 O60 176.20(7) . . ?
O20 K10 O60 119.64(6) . . ?
O70 K10 C80 88.73(8) . . ?
O80 K10 C80 75.90(8) . . ?
O10 K10 C80 137.41(8) . . ?
O50 K10 C80 21.64(7) . . ?
O40 K10 C80 41.85(7) . . ?
O30 K10 C80 101.83(7) . . ?
O20 K10 C80 153.92(8) . . ?
O60 K10 C80 77.15(7) . . ?
C10 O10 C120 111.8(2) . . ?
C10 O10 K10 115.83(18) . . ?
C120 O10 K10 116.03(17) . . ?
C20 O20 C30 112.3(2) . . ?
C20 O20 K10 114.22(18) . . ?
C30 O20 K10 111.72(17) . . ?
C50 O30 C40 111.4(2) . . ?
C50 O30 K10 116.77(18) . . ?
C40 O30 K10 117.41(18) . . ?
C60 O40 C70 112.1(2) . . ?
C60 O40 K10 114.48(17) . . ?
C70 O40 K10 113.97(18) . . ?
C90 O50 C80 112.3(2) . . ?
C90 O50 K10 118.23(18) . . ?
C80 O50 K10 112.20(17) . . ?
C110 O60 C100 112.4(2) . . ?
C110 O60 K10 109.79(18) . . ?
C100 O60 K10 109.66(17) . . ?
C160 O70 C130 106.8(3) . . ?
C160 O70 K10 117.9(2) . . ?
C130 O70 K10 132.4(2) . . ?
C200 O80 C170 109.5(3) . . ?
C200 O80 K10 119.01(19) . . ?
C170 O80 K10 115.25(19) . . ?
O10 C10 C20 108.6(3) . . ?
O10 C10 H10A 110.0 . . ?
C20 C10 H10A 110.0 . . ?
O10 C10 H10B 110.0 . . ?
C20 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O20 C20 C10 109.2(3) . . ?
O20 C20 H20A 109.8 . . ?
C10 C20 H20A 109.8 . . ?
O20 C20 H20B 109.8 . . ?
C10 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
O20 C30 C40 108.8(3) . . ?
O20 C30 H30A 109.9 . . ?
C40 C30 H30A 109.9 . . ?
O20 C30 H30B 109.9 . . ?
C40 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O30 C40 C30 108.5(3) . . ?
O30 C40 H40A 110.0 . . ?
C30 C40 H40A 110.0 . . ?
O30 C40 H40B 110.0 . . ?
C30 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O30 C50 C60 108.2(3) . . ?
O30 C50 H50A 110.1 . . ?
C60 C50 H50A 110.1 . . ?
O30 C50 H50B 110.1 . . ?
C60 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O40 C60 C50 109.1(3) . . ?
O40 C60 H60A 109.9 . . ?
C50 C60 H60A 109.9 . . ?
O40 C60 H60B 109.9 . . ?
C50 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
O40 C70 C80 109.1(3) . . ?
O40 C70 H70A 109.9 . . ?
C80 C70 H70A 109.9 . . ?
O40 C70 H70B 109.9 . . ?
C80 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O50 C80 C70 109.2(3) . . ?
O50 C80 K10 46.16(13) . . ?
C70 C80 K10 79.79(17) . . ?
O50 C80 H80A 109.8 . . ?
C70 C80 H80A 109.8 . . ?
K10 C80 H80A 155.5 . . ?
O50 C80 H80B 109.8 . . ?
C70 C80 H80B 109.8 . . ?
K10 C80 H80B 88.3 . . ?
H80A C80 H80B 108.3 . . ?
O50 C90 C100 109.1(3) . . ?
O50 C90 H90A 109.9 . . ?
C100 C90 H90A 109.9 . . ?
O50 C90 H90B 109.9 . . ?
C100 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
O60 C100 C90 108.3(3) . . ?
O60 C100 H10C 110.0 . . ?
C90 C100 H10C 110.0 . . ?
O60 C100 H10D 110.0 . . ?
C90 C100 H10D 110.0 . . ?
H10C C100 H10D 108.4 . . ?
O60 C110 C120 109.2(3) . . ?
O60 C110 H11P 109.8 . . ?
C120 C110 H11P 109.8 . . ?
O60 C110 H11Q 109.8 . . ?
C120 C110 H11Q 109.8 . . ?
H11P C110 H11Q 108.3 . . ?
O10 C120 C110 108.2(3) . . ?
O10 C120 H12M 110.1 . . ?
C110 C120 H12M 110.1 . . ?
O10 C120 H12N 110.1 . . ?
C110 C120 H12N 110.1 . . ?
H12M C120 H12N 108.4 . . ?
O70 C160 C150 104.8(3) . . ?
O70 C160 H16A 110.8 . . ?
C150 C160 H16A 110.8 . . ?
O70 C160 H16B 110.8 . . ?
C150 C160 H16B 110.8 . . ?
H16A C160 H16B 108.9 . . ?
C140 C150 C160 102.7(3) . . ?
C140 C150 H15D 111.2 . . ?
C160 C150 H15D 111.2 . . ?
C140 C150 H15E 111.2 . . ?
C160 C150 H15E 111.2 . . ?
H15D C150 H15E 109.1 . . ?
C150 C140 C130 104.7(3) . . ?
C150 C140 H14C 110.8 . . ?
C130 C140 H14C 110.8 . . ?
C150 C140 H14D 110.8 . . ?
C130 C140 H14D 110.8 . . ?
H14C C140 H14D 108.9 . . ?
O70 C130 C140 107.2(3) . . ?
O70 C130 H13A 110.3 . . ?
C140 C130 H13A 110.3 . . ?
O70 C130 H13B 110.3 . . ?
C140 C130 H13B 110.3 . . ?
H13A C130 H13B 108.5 . . ?
O80 C170 C180 105.7(3) . . ?
O80 C170 H17A 110.6 . . ?
C180 C170 H17A 110.6 . . ?
O80 C170 H17B 110.6 . . ?
C180 C170 H17B 110.6 . . ?
H17A C170 H17B 108.7 . . ?
C190 C180 C170 104.3(3) . . ?
C190 C180 H18A 110.9 . . ?
C170 C180 H18A 110.9 . . ?
C190 C180 H18B 110.9 . . ?
C170 C180 H18B 110.9 . . ?
H18A C180 H18B 108.9 . . ?
C180 C190 C200 106.5(4) . . ?
C180 C190 H19A 110.4 . . ?
C200 C190 H19A 110.4 . . ?
C180 C190 H19B 110.4 . . ?
C200 C190 H19B 110.4 . . ?
H19A C190 H19B 108.6 . . ?
O80 C200 C190 106.3(3) . . ?
O80 C200 H20C 110.5 . . ?
C190 C200 H20C 110.5 . . ?
O80 C200 H20D 110.5 . . ?
C190 C200 H20D 110.5 . . ?
H20C C200 H20D 108.7 . . ?
O160 K20 O150 167.81(9) . . ?
O160 K20 O90 90.83(10) . . ?
O150 K20 O90 97.82(8) . . ?
O160 K20 O110 74.98(8) . . ?
O150 K20 O110 93.28(7) . . ?
O90 K20 O110 118.46(7) . . ?
O160 K20 O130 92.07(9) . . ?
O150 K20 O130 91.17(7) . . ?
O90 K20 O130 119.28(7) . . ?
O110 K20 O130 120.77(7) . . ?
O160 K20 O100 91.08(9) . . ?
O150 K20 O100 85.80(7) . . ?
O90 K20 O100 60.42(7) . . ?
O110 K20 O100 60.38(6) . . ?
O130 K20 O100 176.84(7) . . ?
O160 K20 O140 105.73(9) . . ?
O150 K20 O140 86.05(8) . . ?
O90 K20 O140 61.00(7) . . ?
O110 K20 O140 179.05(8) . . ?
O130 K20 O140 59.95(7) . . ?
O100 K20 O140 118.86(7) . . ?
O160 K20 O120 86.03(9) . . ?
O150 K20 O120 85.32(7) . . ?
O90 K20 O120 176.85(7) . . ?
O110 K20 O120 60.95(6) . . ?
O130 K20 O120 60.65(6) . . ?
O100 K20 O120 119.85(6) . . ?
O140 K20 O120 119.63(7) . . ?
O160 K20 C400 23.33(11) . . ?
O150 K20 C400 165.56(11) . . ?
O90 K20 C400 85.54(12) . . ?
O110 K20 C400 97.45(11) . . ?
O130 K20 C400 75.05(11) . . ?
O100 K20 C400 107.91(11) . . ?
O140 K20 C400 83.32(12) . . ?
O120 K20 C400 91.46(12) . . ?
O160 K20 C260 72.35(10) . . ?
O150 K20 C260 96.75(8) . . ?
O90 K20 C260 156.07(8) . . ?
O110 K20 C260 41.62(7) . . ?
O130 K20 C260 79.20(7) . . ?
O100 K20 C260 102.00(7) . . ?
O140 K20 C260 139.13(8) . . ?
O120 K20 C260 22.01(7) . . ?
C400 K20 C260 85.06(12) . . ?
O160 K20 C240 87.62(8) . . ?
O150 K20 C240 82.22(8) . . ?
O90 K20 C240 101.89(8) . . ?
O110 K20 C240 21.35(7) . . ?
O130 K20 C240 138.82(7) . . ?
O100 K20 C240 41.58(7) . . ?
O140 K20 C240 157.72(8) . . ?
O120 K20 C240 78.28(7) . . ?
C400 K20 C240 110.95(11) . . ?
C260 K20 C240 61.52(8) . . ?
C210 O90 C320 110.9(3) . . ?
C210 O90 K20 115.77(18) . . ?
C320 O90 K20 115.4(2) . . ?
C220 O100 C230 112.9(3) . . ?
C220 O100 K20 114.26(19) . . ?
C230 O100 K20 116.00(18) . . ?
C240 O110 C250 112.1(2) . . ?
C240 O110 K20 113.31(17) . . ?
C250 O110 K20 116.07(17) . . ?
C260 O120 C270 112.0(2) . . ?
C260 O120 K20 109.78(17) . . ?
C270 O120 K20 111.84(18) . . ?
C280 O130 C290 112.8(3) . . ?
C280 O130 K20 115.01(18) . . ?
C290 O130 K20 115.57(19) . . ?
C310 O140 C300 111.7(3) . . ?
C310 O140 K20 113.1(2) . . ?
C300 O140 K20 115.8(2) . . ?
C330 O150 C360 107.0(3) . . ?
C330 O150 K20 119.6(2) . . ?
C360 O150 K20 122.3(2) . . ?
C370 O160 C400 113.4(4) . . ?
C370 O160 K20 134.3(3) . . ?
C400 O160 K20 107.9(3) . . ?
O90 C210 C220 109.1(3) . . ?
O90 C210 H21A 109.9 . . ?
C220 C210 H21A 109.9 . . ?
O90 C210 H21B 109.9 . . ?
C220 C210 H21B 109.9 . . ?
H21A C210 H21B 108.3 . . ?
O100 C220 C210 109.0(3) . . ?
O100 C220 H22A 109.9 . . ?
C210 C220 H22A 109.9 . . ?
O100 C220 H22B 109.9 . . ?
C210 C220 H22B 109.9 . . ?
H22A C220 H22B 108.3 . . ?
O100 C230 C240 108.9(3) . . ?
O100 C230 H23A 109.9 . . ?
C240 C230 H23A 109.9 . . ?
O100 C230 H23B 109.9 . . ?
C240 C230 H23B 109.9 . . ?
H23A C230 H23B 108.3 . . ?
O110 C240 C230 108.3(3) . . ?
O110 C240 K20 45.35(13) . . ?
C230 C240 K20 81.05(18) . . ?
O110 C240 H24D 110.0 . . ?
C230 C240 H24D 110.0 . . ?
K20 C240 H24D 87.1 . . ?
O110 C240 H24E 110.0 . . ?
C230 C240 H24E 110.0 . . ?
K20 C240 H24E 155.2 . . ?
H24D C240 H24E 108.4 . . ?
O110 C250 C260 109.1(3) . . ?
O110 C250 H25A 109.9 . . ?
C260 C250 H25A 109.9 . . ?
O110 C250 H25B 109.9 . . ?
C260 C250 H25B 109.9 . . ?
H25A C250 H25B 108.3 . . ?
O120 C260 C250 108.8(3) . . ?
O120 C260 K20 48.21(13) . . ?
C250 C260 K20 80.27(17) . . ?
O120 C260 H26A 109.9 . . ?
C250 C260 H26A 109.9 . . ?
K20 C260 H26A 158.0 . . ?
O120 C260 H26B 109.9 . . ?
C250 C260 H26B 109.9 . . ?
K20 C260 H26B 85.0 . . ?
H26A C260 H26B 108.3 . . ?
O120 C270 C280 108.9(3) . . ?
O120 C270 H27A 109.9 . . ?
C280 C270 H27A 109.9 . . ?
O120 C270 H27B 109.9 . . ?
C280 C270 H27B 109.9 . . ?
H27A C270 H27B 108.3 . . ?
O130 C280 C270 108.2(3) . . ?
O130 C280 H28A 110.1 . . ?
C270 C280 H28A 110.1 . . ?
O130 C280 H28B 110.1 . . ?
C270 C280 H28B 110.1 . . ?
H28A C280 H28B 108.4 . . ?
O130 C290 C300 109.0(3) . . ?
O130 C290 H29A 109.9 . . ?
C300 C290 H29A 109.9 . . ?
O130 C290 H29B 109.9 . . ?
C300 C290 H29B 109.9 . . ?
H29A C290 H29B 108.3 . . ?
O140 C300 C290 108.9(3) . . ?
O140 C300 H30C 109.9 . . ?
C290 C300 H30C 109.9 . . ?
O140 C300 H30D 109.9 . . ?
C290 C300 H30D 109.9 . . ?
H30C C300 H30D 108.3 . . ?
O140 C310 C320 109.8(3) . . ?
O140 C310 H31A 109.7 . . ?
C320 C310 H31A 109.7 . . ?
O140 C310 H31B 109.7 . . ?
C320 C310 H31B 109.7 . . ?
H31A C310 H31B 108.2 . . ?
O90 C320 C310 109.6(3) . . ?
O90 C320 H32A 109.8 . . ?
C310 C320 H32A 109.8 . . ?
O90 C320 H32B 109.8 . . ?
C310 C320 H32B 109.8 . . ?
H32A C320 H32B 108.2 . . ?
O150 C330 C340 106.7(3) . . ?
O150 C330 H33A 110.4 . . ?
C340 C330 H33A 110.4 . . ?
O150 C330 H33B 110.4 . . ?
C340 C330 H33B 110.4 . . ?
H33A C330 H33B 108.6 . . ?
C350 C340 C330 105.6(3) . . ?
C350 C340 H34D 110.6 . . ?
C330 C340 H34D 110.6 . . ?
C350 C340 H34E 110.6 . . ?
C330 C340 H34E 110.6 . . ?
H34D C340 H34E 108.8 . . ?
C360 C350 C340 105.3(3) . . ?
C360 C350 H35A 110.7 . . ?
C340 C350 H35A 110.7 . . ?
C360 C350 H35B 110.7 . . ?
C340 C350 H35B 110.7 . . ?
H35A C350 H35B 108.8 . . ?
O150 C360 C350 106.6(3) . . ?
O150 C360 H36A 110.4 . . ?
C350 C360 H36A 110.4 . . ?
O150 C360 H36B 110.4 . . ?
C350 C360 H36B 110.4 . . ?
H36A C360 H36B 108.6 . . ?
O160 C370 C380 102.4(4) . . ?
O160 C370 H37A 111.3 . . ?
C380 C370 H37A 111.3 . . ?
O160 C370 H37B 111.3 . . ?
C380 C370 H37B 111.3 . . ?
H37A C370 H37B 109.2 . . ?
C390 C380 C370 101.7(4) . . ?
C390 C380 H38A 111.4 . . ?
C370 C380 H38A 111.4 . . ?
C390 C380 H38B 111.4 . . ?
C370 C380 H38B 111.4 . . ?
H38A C380 H38B 109.3 . . ?
C400 C390 C380 104.4(4) . . ?
C400 C390 H39A 110.9 . . ?
C380 C390 H39A 110.9 . . ?
C400 C390 H39B 110.9 . . ?
C380 C390 H39B 110.9 . . ?
H39A C390 H39B 108.9 . . ?
O160 C400 C390 101.7(5) . . ?
O160 C400 K20 48.8(2) . . ?
C390 C400 K20 147.4(4) . . ?
O160 C400 H40C 111.4 . . ?
C390 C400 H40C 111.4 . . ?
K20 C400 H40C 75.4 . . ?
O160 C400 H40D 111.4 . . ?
C390 C400 H40D 111.4 . . ?
K20 C400 H40D 94.8 . . ?
H40C C400 H40D 109.3 . . ?
C410 O170 C440 109.2(3) . . ?
O170 C410 C420 107.6(4) . . ?
O170 C410 H41A 110.2 . . ?
C420 C410 H41A 110.2 . . ?
O170 C410 H41B 110.2 . . ?
C420 C410 H41B 110.2 . . ?
H41A C410 H41B 108.5 . . ?
C430 C420 C410 103.9(4) . . ?
C430 C420 H42A 111.0 . . ?
C410 C420 H42A 111.0 . . ?
C430 C420 H42B 111.0 . . ?
C410 C420 H42B 111.0 . . ?
H42A C420 H42B 109.0 . . ?
C440 C430 C420 103.2(4) . . ?
C440 C430 H43A 111.1 . . ?
C420 C430 H43A 111.1 . . ?
C440 C430 H43B 111.1 . . ?
C420 C430 H43B 111.1 . . ?
H43A C430 H43B 109.1 . . ?
O170 C440 C430 105.8(3) . . ?
O170 C440 H44D 110.6 . . ?
C430 C440 H44D 110.6 . . ?
O170 C440 H44E 110.6 . . ?
C430 C440 H44E 110.6 . . ?
H44D C440 H44E 108.7 . . ?
C450 O180 C480 107.0(3) . . ?
O180 C480 C470 105.4(4) . . ?
O180 C480 H48A 110.7 . . ?
C470 C480 H48A 110.7 . . ?
O180 C480 H48B 110.7 . . ?
C470 C480 H48B 110.7 . . ?
H48A C480 H48B 108.8 . . ?
C460 C470 C480 102.3(4) . . ?
C460 C470 H47A 111.3 . . ?
C480 C470 H47A 111.3 . . ?
C460 C470 H47B 111.3 . . ?
C480 C470 H47B 111.3 . . ?
H47A C470 H47B 109.2 . . ?
C470 C460 C450 106.6(4) . . ?
C470 C460 H46A 110.4 . . ?
C450 C460 H46A 110.4 . . ?
C470 C460 H46B 110.4 . . ?
C450 C460 H46B 110.4 . . ?
H46A C460 H46B 108.6 . . ?
O180 C450 C460 107.9(4) . . ?
O180 C450 H45A 110.1 . . ?
C460 C450 H45A 110.1 . . ?
O180 C450 H45B 110.1 . . ?
C460 C450 H45B 110.1 . . ?
H45A C450 H45B 108.4 . . ?

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
C12 N11 C21 C31 -169.3(3) . . . . ?
Fe1 N11 C21 C31 4.0(4) . . . . ?
C12 N11 C21 C11 8.6(4) . . . . ?
Fe1 N11 C21 C11 -178.0(2) . . . . ?
N11 C21 C31 C41 3.3(5) . . . . ?
C11 C21 C31 C41 -174.7(3) . . . . ?
C13 N21 C41 C31 166.0(3) . . . . ?
Fe1 N21 C41 C31 3.2(4) . . . . ?
C13 N21 C41 C51 -12.1(4) . . . . ?
Fe1 N21 C41 C51 -174.9(2) . . . . ?
C21 C31 C41 N21 -7.3(5) . . . . ?
C21 C31 C41 C51 170.8(3) . . . . ?
C21 N11 C12 C22 100.6(3) . . . . ?
Fe1 N11 C12 C22 -73.2(3) . . . . ?
C21 N11 C12 C62 -84.7(3) . . . . ?
Fe1 N11 C12 C62 101.5(3) . . . . ?
C62 C12 C22 C32 2.3(4) . . . . ?
N11 C12 C22 C32 177.1(3) . . . . ?
C62 C12 C22 C72 -175.4(3) . . . . ?
N11 C12 C22 C72 -0.7(4) . . . . ?
C12 C22 C32 C42 -0.8(4) . . . . ?
C72 C22 C32 C42 177.0(3) . . . . ?
C22 C32 C42 C52 -1.3(5) . . . . ?
C32 C42 C52 C62 1.8(5) . . . . ?
C42 C52 C62 C12 -0.2(5) . . . . ?
C42 C52 C62 C102 -175.6(3) . . . . ?
C22 C12 C62 C52 -1.8(4) . . . . ?
N11 C12 C62 C52 -176.5(3) . . . . ?
C22 C12 C62 C102 173.4(3) . . . . ?
N11 C12 C62 C102 -1.2(4) . . . . ?
C32 C22 C72 C92 -22.4(4) . . . . ?
C12 C22 C72 C92 155.3(3) . . . . ?
C32 C22 C72 C82 103.6(3) . . . . ?
C12 C22 C72 C82 -78.7(3) . . . . ?
C52 C62 C102 C112 74.4(4) . . . . ?
C12 C62 C102 C112 -100.9(3) . . . . ?
C52 C62 C102 C122 -49.4(4) . . . . ?
C12 C62 C102 C122 135.4(3) . . . . ?
C41 N21 C13 C63 102.9(3) . . . . ?
Fe1 N21 C13 C63 -93.3(3) . . . . ?
C41 N21 C13 C23 -80.1(3) . . . . ?
Fe1 N21 C13 C23 83.7(3) . . . . ?
C63 C13 C23 C33 -0.9(4) . . . . ?
N21 C13 C23 C33 -177.9(3) . . . . ?
C63 C13 C23 C73 175.5(3) . . . . ?
N21 C13 C23 C73 -1.5(4) . . . . ?
C13 C23 C33 C43 0.2(5) . . . . ?
C73 C23 C33 C43 -176.3(3) . . . . ?
C23 C33 C43 C53 0.8(5) . . . . ?
C33 C43 C53 C63 -1.1(5) . . . . ?
C43 C53 C63 C13 0.4(5) . . . . ?
C43 C53 C63 C103 -178.8(3) . . . . ?
C23 C13 C63 C53 0.6(5) . . . . ?
N21 C13 C63 C53 177.5(3) . . . . ?
C23 C13 C63 C103 179.8(3) . . . . ?
N21 C13 C63 C103 -3.3(5) . . . . ?
C33 C23 C73 C93 63.3(4) . . . . ?
C13 C23 C73 C93 -113.1(3) . . . . ?
C33 C23 C73 C83 -60.9(4) . . . . ?
C13 C23 C73 C83 122.8(3) . . . . ?
C53 C63 C103 C123 -50.9(5) . . . . ?
C13 C63 C103 C123 129.9(4) . . . . ?
C53 C63 C103 C113 74.7(5) . . . . ?
C13 C63 C103 C113 -104.5(4) . . . . ?
C34 Si14 C14 Fe1 -61.3(2) . . . . ?
C24 Si14 C14 Fe1 61.4(3) . . . . ?
C44 Si14 C14 Fe1 179.8(2) . . . . ?
C17 N25 C45 C35 169.1(3) . . . . ?
Fe2 N25 C45 C35 1.5(4) . . . . ?
C17 N25 C45 C55 -11.5(4) . . . . ?
Fe2 N25 C45 C55 -179.1(2) . . . . ?
N25 C45 C35 C25 -4.8(5) . . . . ?
C55 C45 C35 C25 175.8(3) . . . . ?
C16 N15 C25 C35 -170.3(3) . . . . ?
Fe2 N15 C25 C35 0.5(4) . . . . ?
C16 N15 C25 C15 8.6(4) . . . . ?
Fe2 N15 C25 C15 179.4(2) . . . . ?
C45 C35 C25 N15 3.6(5) . . . . ?
C45 C35 C25 C15 -175.3(3) . . . . ?
C25 N15 C16 C26 90.1(3) . . . . ?
Fe2 N15 C16 C26 -81.3(3) . . . . ?
C25 N15 C16 C66 -92.2(3) . . . . ?
Fe2 N15 C16 C66 96.4(3) . . . . ?
C66 C16 C26 C36 -0.4(5) . . . . ?
N15 C16 C26 C36 177.3(3) . . . . ?
C66 C16 C26 C76 178.4(3) . . . . ?
N15 C16 C26 C76 -3.8(5) . . . . ?
C16 C26 C36 C46 0.2(5) . . . . ?
C76 C26 C36 C46 -178.7(3) . . . . ?
C26 C36 C46 C56 -0.2(5) . . . . ?
C36 C46 C56 C66 0.4(5) . . . . ?
C46 C56 C66 C16 -0.7(5) . . . . ?
C46 C56 C66 C106 -178.7(3) . . . . ?
C26 C16 C66 C56 0.7(5) . . . . ?
N15 C16 C66 C56 -177.0(3) . . . . ?
C26 C16 C66 C106 178.7(3) . . . . ?
N15 C16 C66 C106 1.0(4) . . . . ?
C36 C26 C76 C96 -64.1(4) . . . . ?
C16 C26 C76 C96 117.0(4) . . . . ?
C36 C26 C76 C86 57.6(5) . . . . ?
C16 C26 C76 C86 -121.2(4) . . . . ?
C56 C66 C106 C116 -52.7(4) . . . . ?
C16 C66 C106 C116 129.3(3) . . . . ?
C56 C66 C106 C126 71.2(4) . . . . ?
C16 C66 C106 C126 -106.8(3) . . . . ?
C45 N25 C17 C67 93.6(3) . . . . ?
Fe2 N25 C17 C67 -98.2(3) . . . . ?
C45 N25 C17 C27 -88.6(3) . . . . ?
Fe2 N25 C17 C27 79.6(3) . . . . ?
C67 C17 C27 C37 -3.3(4) . . . . ?
N25 C17 C27 C37 178.9(3) . . . . ?
C67 C17 C27 C77 175.0(3) . . . . ?
N25 C17 C27 C77 -2.7(4) . . . . ?
C17 C27 C37 C47 2.1(5) . . . . ?
C77 C27 C37 C47 -176.3(3) . . . . ?
C27 C37 C47 C57 0.4(5) . . . . ?
C37 C47 C57 C67 -1.7(5) . . . . ?
C47 C57 C67 C17 0.4(5) . . . . ?
C47 C57 C67 C107 180.0(3) . . . . ?
C27 C17 C67 C57 2.1(4) . . . . ?
N25 C17 C67 C57 179.8(3) . . . . ?
C27 C17 C67 C107 -177.4(3) . . . . ?
N25 C17 C67 C107 0.3(4) . . . . ?
C37 C27 C77 C87 -79.3(4) . . . . ?
C17 C27 C77 C87 102.4(4) . . . . ?
C37 C27 C77 C97 46.3(4) . . . . ?
C17 C27 C77 C97 -132.0(4) . . . . ?
C57 C67 C107 C117 -66.0(4) . . . . ?
C17 C67 C107 C117 113.6(4) . . . . ?
C57 C67 C107 C127 57.1(5) . . . . ?
C17 C67 C107 C127 -123.3(4) . . . . ?
C64 Si C68 Fe2 60.6(3) . . . . ?
C71 Si C68 Fe2 -62.6(3) . . . . ?
C69 Si C68 Fe2 179.0(2) . . . . ?
C120 O10 C10 C20 -174.2(3) . . . . ?
K10 O10 C10 C20 49.8(3) . . . . ?
C30 O20 C20 C10 175.5(3) . . . . ?
K10 O20 C20 C10 47.0(3) . . . . ?
O10 C10 C20 O20 -64.4(4) . . . . ?
C20 O20 C30 C40 173.0(3) . . . . ?
K10 O20 C30 C40 -57.1(3) . . . . ?
C50 O30 C40 C30 -178.3(3) . . . . ?
K10 O30 C40 C30 -39.9(3) . . . . ?
O20 C30 C40 O30 64.8(3) . . . . ?
C40 O30 C50 C60 -177.9(3) . . . . ?
K10 O30 C50 C60 43.4(3) . . . . ?
C70 O40 C60 C50 -175.7(3) . . . . ?
K10 O40 C60 C50 52.5(3) . . . . ?
O30 C50 C60 O40 -63.3(3) . . . . ?
C60 O40 C70 C80 -177.0(3) . . . . ?
K10 O40 C70 C80 -45.0(3) . . . . ?
C90 O50 C80 C70 170.5(3) . . . . ?
K10 O50 C80 C70 -53.5(3) . . . . ?
C90 O50 C80 K10 -136.0(3) . . . . ?
O40 C70 C80 O50 67.0(3) . . . . ?
O40 C70 C80 K10 30.9(2) . . . . ?
C80 O50 C90 C100 171.6(3) . . . . ?
K10 O50 C90 C100 38.5(3) . . . . ?
C110 O60 C100 C90 -178.9(3) . . . . ?
K10 O60 C100 C90 58.7(3) . . . . ?
O50 C90 C100 O60 -65.7(3) . . . . ?
C100 O60 C110 C120 -177.4(3) . . . . ?
K10 O60 C110 C120 -55.0(3) . . . . ?
C10 O10 C120 C110 178.4(3) . . . . ?
K10 O10 C120 C110 -45.7(3) . . . . ?
O60 C110 C120 O10 68.8(3) . . . . ?
C130 O70 C160 C150 -35.5(4) . . . . ?
K10 O70 C160 C150 127.7(3) . . . . ?
O70 C160 C150 C140 36.4(5) . . . . ?
C160 C150 C140 C130 -23.1(5) . . . . ?
C160 O70 C130 C140 20.6(5) . . . . ?
K10 O70 C130 C140 -139.2(3) . . . . ?
C150 C140 C130 O70 2.8(5) . . . . ?
C200 O80 C170 C180 7.2(4) . . . . ?
K10 O80 C170 C180 144.6(3) . . . . ?
O80 C170 C180 C190 -21.7(5) . . . . ?
C170 C180 C190 C200 28.0(6) . . . . ?
C170 O80 C200 C190 10.2(5) . . . . ?
K10 O80 C200 C190 -125.4(4) . . . . ?
C180 C190 C200 O80 -24.2(6) . . . . ?
C320 O90 C210 C220 179.4(3) . . . . ?
K20 O90 C210 C220 -46.6(3) . . . . ?
C230 O100 C220 C210 174.9(3) . . . . ?
K20 O100 C220 C210 -49.6(3) . . . . ?
O90 C210 C220 O100 64.0(4) . . . . ?
C220 O100 C230 C240 175.6(3) . . . . ?
K20 O100 C230 C240 41.0(3) . . . . ?
C250 O110 C240 C230 -170.2(3) . . . . ?
K20 O110 C240 C230 56.1(3) . . . . ?
C250 O110 C240 K20 133.7(3) . . . . ?
O100 C230 C240 O110 -64.5(3) . . . . ?
O100 C230 C240 K20 -27.8(2) . . . . ?
C240 O110 C250 C260 -174.3(3) . . . . ?
K20 O110 C250 C260 -42.0(3) . . . . ?
C270 O120 C260 C250 178.1(3) . . . . ?
K20 O120 C260 C250 -57.0(3) . . . . ?
C270 O120 C260 K20 -124.9(3) . . . . ?
O110 C250 C260 O120 67.6(3) . . . . ?
O110 C250 C260 K20 28.2(2) . . . . ?
C260 O120 C270 C280 176.4(3) . . . . ?
K20 O120 C270 C280 52.7(3) . . . . ?
C290 O130 C280 C270 -176.4(3) . . . . ?
K20 O130 C280 C270 48.1(3) . . . . ?
O120 C270 C280 O130 -68.3(3) . . . . ?
C280 O130 C290 C300 174.8(3) . . . . ?
K20 O130 C290 C300 -49.9(3) . . . . ?
C310 O140 C300 C290 -177.2(3) . . . . ?
K20 O140 C300 C290 -45.7(4) . . . . ?
O130 C290 C300 O140 63.0(4) . . . . ?
C300 O140 C310 C320 -176.9(4) . . . . ?
K20 O140 C310 C320 50.2(4) . . . . ?
C210 O90 C320 C310 179.2(3) . . . . ?
K20 O90 C320 C310 45.0(4) . . . . ?
O140 C310 C320 O90 -64.2(5) . . . . ?
C360 O150 C330 C340 -27.3(4) . . . . ?
K20 O150 C330 C340 117.4(3) . . . . ?
O150 C330 C340 C350 13.3(4) . . . . ?
C330 C340 C350 C360 5.0(5) . . . . ?
C330 O150 C360 C350 30.8(4) . . . . ?
K20 O150 C360 C350 -112.8(3) . . . . ?
C340 C350 C360 O150 -21.5(5) . . . . ?
C400 O160 C370 C380 15.3(5) . . . . ?
K20 O160 C370 C380 168.1(3) . . . . ?
O160 C370 C380 C390 10.5(5) . . . . ?
C370 C380 C390 C400 -31.4(6) . . . . ?
C370 O160 C400 C390 -35.9(6) . . . . ?
K20 O160 C400 C390 164.1(3) . . . . ?
C370 O160 C400 K20 159.9(5) . . . . ?
C380 C390 C400 O160 40.4(6) . . . . ?
C380 C390 C400 K20 62.8(9) . . . . ?
C440 O170 C410 C420 -6.6(6) . . . . ?
O170 C410 C420 C430 -13.7(6) . . . . ?
C410 C420 C430 C440 27.6(5) . . . . ?
C410 O170 C440 C430 24.7(5) . . . . ?
C420 C430 C440 O170 -32.4(4) . . . . ?
C450 O180 C480 C470 -28.7(6) . . . . ?
O180 C480 C470 C460 33.3(6) . . . . ?
C480 C470 C460 C450 -25.0(7) . . . . ?
C480 O180 C450 C460 13.0(6) . . . . ?
C470 C460 C450 O180 8.7(7) . . . . ?

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_007a-22141
_database_code_depnum_ccdc_archive 'CCDC 2226342'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H57 Fe N4 Si2'
_chemical_formula_sum            'C35 H57 Fe N4 Si2'
_chemical_formula_weight         645.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   10.6104(5)
_cell_length_b                   20.3504(8)
_cell_length_c                   17.3268(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.909(4)
_cell_angle_gamma                90
_cell_volume                     3721.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    26108
_cell_measurement_theta_min      4.7260
_cell_measurement_theta_max      67.0760

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.065
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            6549
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.360
_diffrn_reflns_theta_max         66.652
_diffrn_reflns_theta_full        66.652
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6549
_reflns_number_gt                4992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. 
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups.

The hydrazido-disilyl group is present in partial occupancy. The site occupancy 
factors (SOFs) for atoms Si1a, Si2a N1a, N2a, C30a, C31a were freely refined and 
converged near a value of 0.75. These SOFs were subsequently fixed at 0.75. The 
minor component was modeled at SOFs of 0.25, the chemical nature of this species
requires additional work to characterize.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+9.3780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6549
_refine_ls_number_parameters     436
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.45983(8) 0.25149(4) 0.65531(5) 0.0318(3) Uani 1 1 d . . . . .
Si1A Si 0.5394(4) 0.32083(18) 0.8803(2) 0.0352(8) Uani 0.75 1 d . . P A 1
Si1B Si 0.5417(13) 0.3282(6) 0.8477(6) 0.039(2) Uani 0.25 1 d . . P A 2
Si2A Si 0.4246(3) 0.18550(15) 0.87788(19) 0.0377(7) Uani 0.75 1 d . . P A 1
Si2B Si 0.3934(11) 0.1758(5) 0.8426(7) 0.051(3) Uani 0.25 1 d . . P A 2
N1 N 0.4395(4) 0.3203(2) 0.5799(3) 0.0277(10) Uani 1 1 d . . . . .
N2 N 0.4875(4) 0.1860(2) 0.5793(3) 0.0302(10) Uani 1 1 d . . . . .
N3A N 0.4663(7) 0.2519(4) 0.7463(6) 0.035(2) Uani 0.75 1 d . . P A 1
N3B N 0.484(2) 0.2821(12) 0.7641(13) 0.034(4) Uani 0.25 1 d . U P A 2
N4A N 0.4750(6) 0.2532(3) 0.8244(4) 0.0350(14) Uani 0.75 1 d . . P A 1
N4B N 0.441(2) 0.2234(12) 0.7591(14) 0.034(4) Uani 0.25 1 d . U P A 2
C1 C 0.3998(6) 0.3742(3) 0.4518(4) 0.0378(14) Uani 1 1 d . . . . .
H1A H 0.3243 0.3962 0.4675 0.057 Uiso 1 1 calc R U . . .
H1B H 0.3840 0.3605 0.3974 0.057 Uiso 1 1 calc R U . . .
H1C H 0.4717 0.4046 0.4576 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4297(5) 0.3145(2) 0.5024(3) 0.0286(12) Uani 1 1 d . . . . .
C3 C 0.4512(5) 0.2545(2) 0.4662(3) 0.0285(11) Uani 1 1 d . . . . .
H3 H 0.4417 0.2546 0.4110 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4854(5) 0.1943(3) 0.5021(3) 0.0304(12) Uani 1 1 d . . . . .
C5 C 0.5231(6) 0.1383(3) 0.4513(4) 0.0402(14) Uani 1 1 d . . . . .
H5A H 0.6100 0.1246 0.4685 0.060 Uiso 1 1 calc R U . . .
H5B H 0.5183 0.1530 0.3972 0.060 Uiso 1 1 calc R U . . .
H5C H 0.4654 0.1012 0.4554 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4436(5) 0.3857(3) 0.6125(3) 0.0290(12) Uani 1 1 d . . . . .
C7 C 0.5596(5) 0.4209(3) 0.6167(3) 0.0296(12) Uani 1 1 d . . . . .
C8 C 0.5677(6) 0.4806(3) 0.6560(3) 0.0340(13) Uani 1 1 d . . . . .
H8 H 0.6452 0.5043 0.6602 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4647(6) 0.5063(3) 0.6893(4) 0.0380(14) Uani 1 1 d . . . . .
H9 H 0.4724 0.5468 0.7166 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3505(6) 0.4726(3) 0.6825(3) 0.0366(13) Uani 1 1 d . . . . .
H10 H 0.2799 0.4907 0.7045 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3374(5) 0.4120(3) 0.6435(4) 0.0344(13) Uani 1 1 d . . . . .
C12 C 0.6746(5) 0.3940(3) 0.5798(3) 0.0306(12) Uani 1 1 d . . . . .
H12 H 0.6420 0.3609 0.5400 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7441(6) 0.4470(3) 0.5374(4) 0.0411(15) Uani 1 1 d . . . . .
H13A H 0.6835 0.4699 0.5002 0.062 Uiso 1 1 calc R U . . .
H13B H 0.8098 0.4265 0.5097 0.062 Uiso 1 1 calc R U . . .
H13C H 0.7833 0.4787 0.5752 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7652(6) 0.3576(3) 0.6403(4) 0.0371(13) Uani 1 1 d . . . . .
H14A H 0.8044 0.3891 0.6781 0.056 Uiso 1 1 calc R U . . .
H14B H 0.8313 0.3355 0.6143 0.056 Uiso 1 1 calc R U . . .
H14C H 0.7176 0.3248 0.6669 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2094(5) 0.3777(3) 0.6350(4) 0.0378(14) Uani 1 1 d . . . . .
H15 H 0.2159 0.3388 0.6004 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1075(6) 0.4238(4) 0.5955(5) 0.0570(19) Uani 1 1 d . . . . .
H16A H 0.0989 0.4624 0.6284 0.086 Uiso 1 1 calc R U . . .
H16B H 0.0263 0.4005 0.5878 0.086 Uiso 1 1 calc R U . . .
H16C H 0.1323 0.4379 0.5451 0.086 Uiso 1 1 calc R U . . .
C17 C 0.1693(6) 0.3531(3) 0.7123(4) 0.0493(17) Uani 1 1 d . . . . .
H17A H 0.2343 0.3233 0.7366 0.074 Uiso 1 1 calc R U . . .
H17B H 0.0885 0.3296 0.7031 0.074 Uiso 1 1 calc R U . . .
H17C H 0.1596 0.3905 0.7467 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5201(5) 0.1218(3) 0.6117(3) 0.0315(12) Uani 1 1 d . . . . .
C19 C 0.4272(6) 0.0718(3) 0.6091(3) 0.0350(13) Uani 1 1 d . . . . .
C20 C 0.4581(7) 0.0120(3) 0.6465(4) 0.0413(15) Uani 1 1 d . . . . .
H20 H 0.3957 -0.0215 0.6469 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5783(7) 0.0013(3) 0.6829(4) 0.0446(16) Uani 1 1 d . . . . .
H21 H 0.5979 -0.0395 0.7082 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6702(7) 0.0493(3) 0.6829(4) 0.0438(16) Uani 1 1 d . . . . .
H22 H 0.7529 0.0409 0.7074 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6433(6) 0.1103(3) 0.6474(3) 0.0367(14) Uani 1 1 d . . . . .
C24 C 0.2939(6) 0.0817(3) 0.5691(4) 0.0409(15) Uani 1 1 d . . . . .
H24 H 0.2947 0.1219 0.5360 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2519(7) 0.0230(3) 0.5152(4) 0.0543(18) Uani 1 1 d . . . . .
H25A H 0.3143 0.0161 0.4780 0.081 Uiso 1 1 calc R U . . .
H25B H 0.1691 0.0325 0.4871 0.081 Uiso 1 1 calc R U . . .
H25C H 0.2460 -0.0168 0.5465 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2017(7) 0.0937(4) 0.6293(5) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.2071 0.0573 0.6666 0.096 Uiso 1 1 calc R U . . .
H26B H 0.1152 0.0964 0.6035 0.096 Uiso 1 1 calc R U . . .
H26C H 0.2234 0.1349 0.6566 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7461(6) 0.1631(3) 0.6498(4) 0.0423(15) Uani 1 1 d . . . . .
H27 H 0.7090 0.2028 0.6220 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8580(7) 0.1393(4) 0.6074(5) 0.063(2) Uani 1 1 d . . . . .
H28A H 0.8946 0.0997 0.6329 0.095 Uiso 1 1 calc R U . . .
H28B H 0.9227 0.1738 0.6091 0.095 Uiso 1 1 calc R U . . .
H28C H 0.8282 0.1293 0.5533 0.095 Uiso 1 1 calc R U . . .
C29 C 0.7917(7) 0.1829(4) 0.7327(4) 0.0562(18) Uani 1 1 d . . . . .
H29A H 0.7196 0.1985 0.7587 0.084 Uiso 1 1 calc R U . . .
H29B H 0.8545 0.2182 0.7320 0.084 Uiso 1 1 calc R U . . .
H29C H 0.8302 0.1449 0.7607 0.084 Uiso 1 1 calc R U . . .
C30A C 0.5726(9) 0.2736(4) 0.9734(5) 0.0418(19) Uani 0.75 1 d . . P A 1
H30A H 0.6546 0.2503 0.9743 0.050 Uiso 0.75 1 calc R U P A 1
H30B H 0.5770 0.3040 1.0182 0.050 Uiso 0.75 1 calc R U P A 1
C30B C 0.561(3) 0.2642(13) 0.9273(17) 0.0418(19) Uani 0.25 1 d . . P A 2
H30C H 0.6284 0.2331 0.9160 0.050 Uiso 0.25 1 calc R U P A 2
H30D H 0.5889 0.2862 0.9771 0.050 Uiso 0.25 1 calc R U P A 2
C31 C 0.4204(7) 0.3866(3) 0.8829(4) 0.0493(17) Uani 1 1 d . . . . .
H31A H 0.4083 0.4084 0.8322 0.074 Uiso 0.75 1 calc R U P A 1
H31B H 0.4497 0.4187 0.9228 0.074 Uiso 0.75 1 calc R U P A 1
H31C H 0.3398 0.3676 0.8949 0.074 Uiso 0.75 1 calc R U P A 1
H31D H 0.4565 0.4083 0.9306 0.074 Uiso 0.25 1 calc R U P A 2
H31E H 0.3447 0.3619 0.8933 0.074 Uiso 0.25 1 calc R U P A 2
H31F H 0.3972 0.4198 0.8429 0.074 Uiso 0.25 1 calc R U P A 2
C31A C 0.4632(9) 0.2233(4) 0.9783(5) 0.043(2) Uani 0.75 1 d . . P A 1
H31G H 0.3876 0.2456 0.9948 0.052 Uiso 0.75 1 calc R U P A 1
H31H H 0.4896 0.1886 1.0166 0.052 Uiso 0.75 1 calc R U P A 1
C31B C 0.443(3) 0.2268(14) 0.9359(17) 0.043(2) Uani 0.25 1 d . . P A 2
H31I H 0.3745 0.2576 0.9455 0.052 Uiso 0.25 1 calc R U P A 2
H31J H 0.4575 0.1969 0.9810 0.052 Uiso 0.25 1 calc R U P A 2
C32 C 0.6817(7) 0.3571(4) 0.8380(4) 0.0547(18) Uani 1 1 d . . . . .
H32A H 0.7434 0.3223 0.8311 0.082 Uiso 0.75 1 calc R U P A 1
H32B H 0.7209 0.3906 0.8734 0.082 Uiso 0.75 1 calc R U P A 1
H32C H 0.6545 0.3773 0.7877 0.082 Uiso 0.75 1 calc R U P A 1
H32D H 0.6740 0.4018 0.8168 0.082 Uiso 0.25 1 calc R U P A 2
H32E H 0.7238 0.3290 0.8026 0.082 Uiso 0.25 1 calc R U P A 2
H32F H 0.7319 0.3582 0.8887 0.082 Uiso 0.25 1 calc R U P A 2
C33 C 0.2463(8) 0.1703(4) 0.8494(5) 0.070(2) Uani 1 1 d . . . . .
H33A H 0.1986 0.2103 0.8586 0.106 Uiso 0.75 1 calc R U P A 1
H33B H 0.2173 0.1343 0.8809 0.106 Uiso 0.75 1 calc R U P A 1
H33C H 0.2324 0.1584 0.7944 0.106 Uiso 0.75 1 calc R U P A 1
H33D H 0.1993 0.1819 0.7996 0.106 Uiso 0.25 1 calc R U P A 2
H33E H 0.2228 0.2003 0.8898 0.106 Uiso 0.25 1 calc R U P A 2
H33F H 0.2255 0.1251 0.8631 0.106 Uiso 0.25 1 calc R U P A 2
C34 C 0.5125(9) 0.1086(4) 0.8578(4) 0.065(2) Uani 1 1 d . . . . .
H34A H 0.4806 0.0914 0.8067 0.098 Uiso 0.75 1 calc R U P A 1
H34B H 0.4999 0.0757 0.8976 0.098 Uiso 0.75 1 calc R U P A 1
H34C H 0.6031 0.1184 0.8587 0.098 Uiso 0.75 1 calc R U P A 1
H34D H 0.4727 0.0696 0.8781 0.098 Uiso 0.25 1 calc R U P A 2
H34E H 0.5829 0.1230 0.8951 0.098 Uiso 0.25 1 calc R U P A 2
H34F H 0.5446 0.0978 0.8083 0.098 Uiso 0.25 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 N3A 1.571(11) . ?
Fe1 N1 1.912(4) . ?
Fe1 N4B 1.92(2) . ?
Fe1 N2 1.917(5) . ?
Fe1 N3B 1.98(2) . ?
Si1A N4A 1.779(7) . ?
Si1A C31 1.844(8) . ?
Si1A C30A 1.881(9) . ?
Si1A C32 1.894(8) . ?
Si1B C32 1.623(14) . ?
Si1B N3B 1.78(2) . ?
Si1B C30B 1.89(3) . ?
Si1B C31 1.898(15) . ?
Si2A N4A 1.773(7) . ?
Si2A C34 1.873(8) . ?
Si2A C31A 1.908(10) . ?
Si2A C33 1.930(9) . ?
Si2B C33 1.581(14) . ?
Si2B N4B 1.86(3) . ?
Si2B C34 1.863(14) . ?
Si2B C31B 1.95(3) . ?
N1 C2 1.343(7) . ?
N1 C6 1.444(7) . ?
N2 C4 1.347(8) . ?
N2 C18 1.451(7) . ?
N3A N4A 1.348(12) . ?
N3B N4B 1.28(3) . ?
C1 C2 1.513(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.402(7) . ?
C3 C4 1.405(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.518(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.404(8) . ?
C6 C7 1.420(8) . ?
C7 C8 1.390(8) . ?
C7 C12 1.536(8) . ?
C8 C9 1.389(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(8) . ?
C10 H10 0.9500 . ?
C11 C15 1.521(8) . ?
C12 C13 1.536(8) . ?
C12 C14 1.537(8) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.532(9) . ?
C15 C16 1.537(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.406(8) . ?
C18 C19 1.413(8) . ?
C19 C20 1.402(8) . ?
C19 C24 1.524(9) . ?
C20 C21 1.380(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(8) . ?
C22 H22 0.9500 . ?
C23 C27 1.528(9) . ?
C24 C26 1.522(9) . ?
C24 C25 1.553(9) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.523(10) . ?
C27 C28 1.537(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30A C31A 1.557(12) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30B C31B 1.48(4) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C31A H31G 0.9900 . ?
C31A H31H 0.9900 . ?
C31B H31I 0.9900 . ?
C31B H31J 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 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
N3A Fe1 N1 132.2(3) . . ?
N1 Fe1 N4B 147.6(8) . . ?
N3A Fe1 N2 134.4(3) . . ?
N1 Fe1 N2 93.12(19) . . ?
N4B Fe1 N2 118.4(7) . . ?
N1 Fe1 N3B 114.5(7) . . ?
N4B Fe1 N3B 38.3(10) . . ?
N2 Fe1 N3B 149.3(8) . . ?
N4A Si1A C31 110.4(4) . . ?
N4A Si1A C30A 95.6(4) . . ?
C31 Si1A C30A 114.7(4) . . ?
N4A Si1A C32 111.6(3) . . ?
C31 Si1A C32 107.6(4) . . ?
C30A Si1A C32 116.4(4) . . ?
C32 Si1B N3B 110.3(9) . . ?
C32 Si1B C30B 107.1(12) . . ?
N3B Si1B C30B 103.4(13) . . ?
C32 Si1B C31 117.7(8) . . ?
N3B Si1B C31 113.9(11) . . ?
C30B Si1B C31 102.9(10) . . ?
N4A Si2A C34 111.7(3) . . ?
N4A Si2A C31A 96.6(4) . . ?
C34 Si2A C31A 116.2(4) . . ?
N4A Si2A C33 109.4(4) . . ?
C34 Si2A C33 108.2(4) . . ?
C31A Si2A C33 114.2(4) . . ?
C33 Si2B N4B 116.6(11) . . ?
C33 Si2B C34 126.7(7) . . ?
N4B Si2B C34 104.9(10) . . ?
C33 Si2B C31B 99.4(11) . . ?
N4B Si2B C31B 107.2(11) . . ?
C34 Si2B C31B 98.7(11) . . ?
C2 N1 C6 117.9(4) . . ?
C2 N1 Fe1 127.7(3) . . ?
C6 N1 Fe1 114.3(4) . . ?
C4 N2 C18 118.5(5) . . ?
C4 N2 Fe1 127.4(4) . . ?
C18 N2 Fe1 114.1(4) . . ?
N4A N3A Fe1 178.3(7) . . ?
N4B N3B Si1B 130(2) . . ?
N4B N3B Fe1 68.3(15) . . ?
Si1B N3B Fe1 160.5(14) . . ?
N3A N4A Si2A 121.1(6) . . ?
N3A N4A Si1A 123.0(6) . . ?
Si2A N4A Si1A 115.9(4) . . ?
N3B N4B Si2B 124.0(18) . . ?
N3B N4B Fe1 73.5(15) . . ?
Si2B N4B Fe1 161.9(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.7(5) . . ?
N1 C2 C1 120.0(5) . . ?
C3 C2 C1 118.3(5) . . ?
C2 C3 C4 127.4(5) . . ?
C2 C3 H3 116.3 . . ?
C4 C3 H3 116.3 . . ?
N2 C4 C3 121.8(5) . . ?
N2 C4 C5 120.2(5) . . ?
C3 C4 C5 118.0(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.9(5) . . ?
C11 C6 N1 120.6(5) . . ?
C7 C6 N1 118.4(5) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C12 120.3(5) . . ?
C6 C7 C12 121.3(5) . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 118.4(5) . . ?
C6 C11 C15 122.1(5) . . ?
C10 C11 C15 119.5(5) . . ?
C7 C12 C13 112.9(5) . . ?
C7 C12 C14 110.8(5) . . ?
C13 C12 C14 111.6(5) . . ?
C7 C12 H12 107.1 . . ?
C13 C12 H12 107.1 . . ?
C14 C12 H12 107.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.0(5) . . ?
C11 C15 C16 110.1(5) . . ?
C17 C15 C16 110.1(5) . . ?
C11 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.6(5) . . ?
C23 C18 N2 119.5(5) . . ?
C19 C18 N2 119.9(5) . . ?
C20 C19 C18 118.7(6) . . ?
C20 C19 C24 119.1(5) . . ?
C18 C19 C24 122.1(5) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.5(6) . . ?
C22 C23 C27 119.8(6) . . ?
C18 C23 C27 121.6(5) . . ?
C26 C24 C19 109.9(6) . . ?
C26 C24 C25 111.8(6) . . ?
C19 C24 C25 111.6(5) . . ?
C26 C24 H24 107.8 . . ?
C19 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 111.6(6) . . ?
C29 C27 C28 110.4(6) . . ?
C23 C27 C28 110.5(6) . . ?
C29 C27 H27 108.1 . . ?
C23 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31A C30A Si1A 108.0(6) . . ?
C31A C30A H30A 110.1 . . ?
Si1A C30A H30A 110.1 . . ?
C31A C30A H30B 110.1 . . ?
Si1A C30A H30B 110.1 . . ?
H30A C30A H30B 108.4 . . ?
C31B C30B Si1B 113(2) . . ?
C31B C30B H30C 108.9 . . ?
Si1B C30B H30C 108.9 . . ?
C31B C30B H30D 108.9 . . ?
Si1B C30B H30D 108.9 . . ?
H30C C30B H30D 107.7 . . ?
Si1A C31 H31A 109.5 . . ?
Si1A C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1A C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1B C31 H31D 109.5 . . ?
Si1B C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
Si1B C31 H31F 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C30A C31A Si2A 107.9(6) . . ?
C30A C31A H31G 110.1 . . ?
Si2A C31A H31G 110.1 . . ?
C30A C31A H31H 110.1 . . ?
Si2A C31A H31H 110.1 . . ?
H31G C31A H31H 108.4 . . ?
C30B C31B Si2B 110.5(19) . . ?
C30B C31B H31I 109.5 . . ?
Si2B C31B H31I 109.5 . . ?
C30B C31B H31J 109.5 . . ?
Si2B C31B H31J 109.5 . . ?
H31I C31B H31J 108.1 . . ?
Si1A C32 H32A 109.5 . . ?
Si1A C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1A C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1B C32 H32D 109.5 . . ?
Si1B C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
Si1B C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
Si2A C33 H33A 109.5 . . ?
Si2A C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2A C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2B C33 H33D 109.5 . . ?
Si2B C33 H33E 109.5 . . ?
H33D C33 H33E 109.5 . . ?
Si2B C33 H33F 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
Si2A C34 H34A 109.5 . . ?
Si2A C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2B C34 H34D 109.5 . . ?
Si2B C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
Si2B C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 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
C32 Si1B N3B N4B 127(2) . . . . ?
C30B Si1B N3B N4B 13(3) . . . . ?
C31 Si1B N3B N4B -98(3) . . . . ?
C32 Si1B N3B Fe1 -27(5) . . . . ?
C30B Si1B N3B Fe1 -141(4) . . . . ?
C31 Si1B N3B Fe1 108(4) . . . . ?
C34 Si2A N4A N3A 59.1(7) . . . . ?
C31A Si2A N4A N3A -179.3(6) . . . . ?
C33 Si2A N4A N3A -60.7(7) . . . . ?
C34 Si2A N4A Si1A -119.8(5) . . . . ?
C31A Si2A N4A Si1A 1.8(5) . . . . ?
C33 Si2A N4A Si1A 120.4(5) . . . . ?
C31 Si1A N4A N3A 80.6(7) . . . . ?
C30A Si1A N4A N3A -160.4(6) . . . . ?
C32 Si1A N4A N3A -39.0(7) . . . . ?
C31 Si1A N4A Si2A -100.5(4) . . . . ?
C30A Si1A N4A Si2A 18.5(5) . . . . ?
C32 Si1A N4A Si2A 139.9(4) . . . . ?
Si1B N3B N4B Si2B 15(4) . . . . ?
Fe1 N3B N4B Si2B -175(2) . . . . ?
Si1B N3B N4B Fe1 -171(2) . . . . ?
C33 Si2B N4B N3B 102(3) . . . . ?
C34 Si2B N4B N3B -112(2) . . . . ?
C31B Si2B N4B N3B -8(3) . . . . ?
C33 Si2B N4B Fe1 -61(5) . . . . ?
C34 Si2B N4B Fe1 85(5) . . . . ?
C31B Si2B N4B Fe1 -171(5) . . . . ?
C6 N1 C2 C3 166.6(5) . . . . ?
Fe1 N1 C2 C3 -9.2(7) . . . . ?
C6 N1 C2 C1 -10.9(7) . . . . ?
Fe1 N1 C2 C1 173.4(4) . . . . ?
N1 C2 C3 C4 -0.4(9) . . . . ?
C1 C2 C3 C4 177.1(5) . . . . ?
C18 N2 C4 C3 178.2(5) . . . . ?
Fe1 N2 C4 C3 -5.1(8) . . . . ?
C18 N2 C4 C5 -3.1(8) . . . . ?
Fe1 N2 C4 C5 173.5(4) . . . . ?
C2 C3 C4 N2 7.8(9) . . . . ?
C2 C3 C4 C5 -170.9(5) . . . . ?
C2 N1 C6 C11 105.0(6) . . . . ?
Fe1 N1 C6 C11 -78.7(6) . . . . ?
C2 N1 C6 C7 -79.0(6) . . . . ?
Fe1 N1 C6 C7 97.3(5) . . . . ?
C11 C6 C7 C8 3.4(8) . . . . ?
N1 C6 C7 C8 -172.7(5) . . . . ?
C11 C6 C7 C12 -177.3(5) . . . . ?
N1 C6 C7 C12 6.7(8) . . . . ?
C6 C7 C8 C9 -1.2(8) . . . . ?
C12 C7 C8 C9 179.4(5) . . . . ?
C7 C8 C9 C10 -1.0(9) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C7 C6 C11 C10 -3.2(8) . . . . ?
N1 C6 C11 C10 172.7(5) . . . . ?
C7 C6 C11 C15 175.6(5) . . . . ?
N1 C6 C11 C15 -8.4(9) . . . . ?
C9 C10 C11 C6 1.0(9) . . . . ?
C9 C10 C11 C15 -177.9(6) . . . . ?
C8 C7 C12 C13 -42.7(7) . . . . ?
C6 C7 C12 C13 137.9(6) . . . . ?
C8 C7 C12 C14 83.2(6) . . . . ?
C6 C7 C12 C14 -96.1(6) . . . . ?
C6 C11 C15 C17 113.3(7) . . . . ?
C10 C11 C15 C17 -67.8(7) . . . . ?
C6 C11 C15 C16 -123.1(6) . . . . ?
C10 C11 C15 C16 55.7(8) . . . . ?
C4 N2 C18 C23 100.7(6) . . . . ?
Fe1 N2 C18 C23 -76.4(6) . . . . ?
C4 N2 C18 C19 -81.0(7) . . . . ?
Fe1 N2 C18 C19 101.9(5) . . . . ?
C23 C18 C19 C20 3.6(8) . . . . ?
N2 C18 C19 C20 -174.7(5) . . . . ?
C23 C18 C19 C24 -178.3(5) . . . . ?
N2 C18 C19 C24 3.4(8) . . . . ?
C18 C19 C20 C21 -2.3(9) . . . . ?
C24 C19 C20 C21 179.6(6) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C20 C21 C22 C23 1.1(9) . . . . ?
C21 C22 C23 C18 0.2(9) . . . . ?
C21 C22 C23 C27 178.7(6) . . . . ?
C19 C18 C23 C22 -2.6(8) . . . . ?
N2 C18 C23 C22 175.7(5) . . . . ?
C19 C18 C23 C27 178.9(5) . . . . ?
N2 C18 C23 C27 -2.8(8) . . . . ?
C20 C19 C24 C26 75.3(7) . . . . ?
C18 C19 C24 C26 -102.8(7) . . . . ?
C20 C19 C24 C25 -49.3(7) . . . . ?
C18 C19 C24 C25 132.6(6) . . . . ?
C22 C23 C27 C29 -60.8(7) . . . . ?
C18 C23 C27 C29 117.7(6) . . . . ?
C22 C23 C27 C28 62.4(8) . . . . ?
C18 C23 C27 C28 -119.1(6) . . . . ?
N4A Si1A C30A C31A -36.9(6) . . . . ?
C31 Si1A C30A C31A 78.7(7) . . . . ?
C32 Si1A C30A C31A -154.5(6) . . . . ?
C32 Si1B C30B C31B -172.3(19) . . . . ?
N3B Si1B C30B C31B -56(2) . . . . ?
C31 Si1B C30B C31B 63(2) . . . . ?
Si1A C30A C31A Si2A 41.8(7) . . . . ?
Si1B C30B C31B Si2B 64(2) . . . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_007a-23018
_database_code_depnum_ccdc_archive 'CCDC 2303073'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 Fe N4 Si2'
_chemical_formula_sum            'C36 H60 Fe N4 Si2'
_chemical_formula_weight         660.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6993(4)
_cell_length_b                   12.0566(4)
_cell_length_c                   18.0449(6)
_cell_angle_alpha                88.974(3)
_cell_angle_beta                 82.392(3)
_cell_angle_gamma                83.828(3)
_cell_volume                     1865.07(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    39904
_cell_measurement_theta_min      2.3450
_cell_measurement_theta_max      66.8160

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.065
_shelx_estimated_absorpt_T_min   0.293
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            57657
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_full        66.587
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6463
_reflns_number_gt                5788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 

The Si-N-N-CH3 coordinated to Fe1 is disordered over two positions. The site 
occupancies were freely refined and converged near a population distribution of 
0.75/0.25. The major component has atom suffixes â\/Eoe4â\/E?, the minor has â\/EoeBâ\/E?. 
Due to the low occupancies, the thermal parameters of the minor component were 
constrained to be similar to their major counterpart with a small uncertainty 
0.002). The disordered Si-N distances were restrained to be similar
with a small uncertainty (0.002). No additional restraints were needed for a 
stable refinement.

Two reflections were omitted from the least squares refinement due to detector
artifacts.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+1.0566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6463
_refine_ls_number_parameters     440
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.32011(5) 0.31456(3) 0.74911(2) 0.03450(17) Uani 1 1 d . . . . .
C1 C 0.1467(6) 0.0781(4) 0.8175(3) 0.0477(12) Uani 0.773(4) 1 d . . P A 1
H1A H 0.0366 0.0843 0.8390 0.072 Uiso 0.773(4) 1 calc R U P A 1
H1B H 0.1976 0.0049 0.8299 0.072 Uiso 0.773(4) 1 calc R U P A 1
H1C H 0.1545 0.0866 0.7631 0.072 Uiso 0.773(4) 1 calc R U P A 1
N1 N 0.1635(4) 0.2802(3) 0.82730(19) 0.0374(7) Uani 0.773(4) 1 d D U P A 1
N11 N 0.3765(3) 0.46238(18) 0.70610(12) 0.0276(5) Uani 1 1 d . . . . .
N21 N 0.4466(3) 0.22775(18) 0.66338(12) 0.0299(5) Uani 1 1 d . . . . .
C11 C 0.5245(3) 0.5890(2) 0.62325(17) 0.0349(6) Uani 1 1 d . . . . .
H11A H 0.4290 0.6330 0.6118 0.052 Uiso 1 1 calc R U . . .
H11B H 0.6016 0.5831 0.5783 0.052 Uiso 1 1 calc R U . . .
H11C H 0.5668 0.6258 0.6629 0.052 Uiso 1 1 calc R U . . .
N2 N 0.2232(4) 0.1652(3) 0.84819(18) 0.0383(7) Uani 0.773(4) 1 d D U P A 1
C21 C 0.4879(3) 0.4738(2) 0.64893(15) 0.0289(6) Uani 1 1 d . . . . .
C31 C 0.5702(3) 0.3837(2) 0.60776(15) 0.0303(6) Uani 1 1 d . . . . .
H31 H 0.6547 0.4020 0.5724 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5460(3) 0.2712(2) 0.61120(15) 0.0310(6) Uani 1 1 d . . . . .
C51 C 0.6318(4) 0.1984(2) 0.54827(17) 0.0397(7) Uani 1 1 d . . . . .
H51A H 0.6803 0.1297 0.5690 0.059 Uiso 1 1 calc R U . . .
H51B H 0.7127 0.2387 0.5200 0.059 Uiso 1 1 calc R U . . .
H51C H 0.5581 0.1798 0.5150 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2873(3) 0.5630(2) 0.73630(15) 0.0308(6) Uani 1 1 d . . . . .
C22 C 0.3393(3) 0.6229(2) 0.79251(15) 0.0329(6) Uani 1 1 d . . . . .
C32 C 0.2482(4) 0.7199(2) 0.81986(17) 0.0392(7) Uani 1 1 d . . . . .
H32 H 0.2814 0.7616 0.8579 0.047 Uiso 1 1 calc R U . . .
C42 C 0.1100(4) 0.7560(2) 0.79221(18) 0.0419(7) Uani 1 1 d . . . . .
H42 H 0.0503 0.8228 0.8107 0.050 Uiso 1 1 calc R U . . .
C52 C 0.0589(4) 0.6951(2) 0.73770(17) 0.0387(7) Uani 1 1 d . . . . .
H52 H -0.0361 0.7208 0.7193 0.046 Uiso 1 1 calc R U . . .
C62 C 0.1440(3) 0.5969(2) 0.70918(16) 0.0321(6) Uani 1 1 d . . . . .
C72 C 0.4864(4) 0.5831(2) 0.82533(17) 0.0387(7) Uani 1 1 d . . . . .
H72 H 0.5433 0.5208 0.7934 0.046 Uiso 1 1 calc R U . . .
C82 C 0.4454(5) 0.5365(3) 0.9045(2) 0.0527(9) Uani 1 1 d . . . . .
H82A H 0.5409 0.5036 0.9232 0.079 Uiso 1 1 calc R U . . .
H82B H 0.3741 0.4791 0.9030 0.079 Uiso 1 1 calc R U . . .
H82C H 0.3950 0.5970 0.9377 0.079 Uiso 1 1 calc R U . . .
C92 C 0.5968(4) 0.6744(3) 0.8271(2) 0.0504(8) Uani 1 1 d . . . . .
H92A H 0.5450 0.7355 0.8594 0.076 Uiso 1 1 calc R U . . .
H92B H 0.6234 0.7030 0.7763 0.076 Uiso 1 1 calc R U . . .
H92C H 0.6922 0.6429 0.8465 0.076 Uiso 1 1 calc R U . . .
C102 C 0.0819(4) 0.5266(3) 0.65342(18) 0.0407(7) Uani 1 1 d . . . . .
H102 H 0.1113 0.4469 0.6665 0.049 Uiso 1 1 calc R U . . .
C112 C -0.0957(4) 0.5425(3) 0.6589(2) 0.0533(9) Uani 1 1 d . . . . .
H11D H -0.1411 0.5360 0.7113 0.080 Uiso 1 1 calc R U . . .
H11E H -0.1309 0.4852 0.6293 0.080 Uiso 1 1 calc R U . . .
H11F H -0.1290 0.6165 0.6398 0.080 Uiso 1 1 calc R U . . .
C122 C 0.1528(4) 0.5427(4) 0.57354(19) 0.0563(9) Uani 1 1 d . . . . .
H12A H 0.1293 0.6206 0.5587 0.084 Uiso 1 1 calc R U . . .
H12B H 0.1089 0.4939 0.5408 0.084 Uiso 1 1 calc R U . . .
H12C H 0.2660 0.5240 0.5692 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4129(3) 0.1148(2) 0.65325(15) 0.0322(6) Uani 1 1 d . . . . .
C23 C 0.4977(4) 0.0254(2) 0.68562(17) 0.0371(7) Uani 1 1 d . . . . .
C33 C 0.4483(4) -0.0809(2) 0.68064(18) 0.0436(7) Uani 1 1 d . . . . .
H33 H 0.5027 -0.1427 0.7028 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3231(4) -0.0980(3) 0.64455(18) 0.0426(7) Uani 1 1 d . . . . .
H43 H 0.2903 -0.1705 0.6429 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2456(4) -0.0091(3) 0.61079(18) 0.0422(7) Uani 1 1 d . . . . .
H53 H 0.1610 -0.0217 0.5848 0.051 Uiso 1 1 calc R U . . .
C63 C 0.2884(4) 0.0981(2) 0.61388(16) 0.0365(6) Uani 1 1 d . . . . .
C73 C 0.6387(4) 0.0401(3) 0.72407(19) 0.0436(7) Uani 1 1 d . . . . .
H73 H 0.6585 0.1203 0.7192 0.052 Uiso 1 1 calc R U . . .
C93 C 0.7856(4) -0.0309(4) 0.6881(2) 0.0599(10) Uani 1 1 d . . . . .
H93A H 0.7679 -0.1099 0.6909 0.090 Uiso 1 1 calc R U . . .
H93B H 0.8736 -0.0193 0.7148 0.090 Uiso 1 1 calc R U . . .
H93C H 0.8092 -0.0089 0.6356 0.090 Uiso 1 1 calc R U . . .
C83 C 0.6111(5) 0.0120(4) 0.8067(2) 0.0598(10) Uani 1 1 d . . . . .
H83A H 0.5189 0.0584 0.8304 0.090 Uiso 1 1 calc R U . . .
H83B H 0.7023 0.0263 0.8302 0.090 Uiso 1 1 calc R U . . .
H83C H 0.5941 -0.0669 0.8129 0.090 Uiso 1 1 calc R U . . .
C103 C 0.1995(4) 0.1940(3) 0.5753(2) 0.0471(8) Uani 1 1 d . . . . .
H103 H 0.2556 0.2616 0.5784 0.057 Uiso 1 1 calc R U . . .
C123 C 0.1986(6) 0.1698(4) 0.4921(2) 0.0772(13) Uani 1 1 d . . . . .
H12D H 0.3058 0.1497 0.4683 0.116 Uiso 1 1 calc R U . . .
H12E H 0.1531 0.2363 0.4676 0.116 Uiso 1 1 calc R U . . .
H12F H 0.1365 0.1078 0.4871 0.116 Uiso 1 1 calc R U . . .
C113 C 0.0355(5) 0.2214(4) 0.6134(3) 0.0681(11) Uani 1 1 d . . . . .
H11G H -0.0232 0.1571 0.6105 0.102 Uiso 1 1 calc R U . . .
H11H H -0.0150 0.2857 0.5886 0.102 Uiso 1 1 calc R U . . .
H11I H 0.0380 0.2394 0.6660 0.102 Uiso 1 1 calc R U . . .
Si14 Si -0.02474(12) 0.32686(7) 0.86855(5) 0.0498(3) Uani 1 1 d D . . . .
Si2B Si 0.269(3) 0.1851(13) 0.9371(9) 0.0489(13) Uani 0.227(4) 1 d D U P A 2
C34 C -0.1882(5) 0.3082(4) 0.8132(3) 0.0728(12) Uani 1 1 d . . . . .
H34A H -0.2860 0.3454 0.8388 0.109 Uiso 1 1 calc R U . . .
H34B H -0.1978 0.2285 0.8084 0.109 Uiso 1 1 calc R U . . .
H34C H -0.1662 0.3411 0.7633 0.109 Uiso 1 1 calc R U . . .
C44 C -0.0219(5) 0.4779(3) 0.8856(2) 0.0552(9) Uani 1 1 d . . . . .
H44A H -0.0046 0.5171 0.8376 0.083 Uiso 1 1 calc R U . . .
H44B H 0.0624 0.4884 0.9150 0.083 Uiso 1 1 calc R U . . .
H44C H -0.1219 0.5080 0.9131 0.083 Uiso 1 1 calc R U . . .
C54 C -0.0574(5) 0.2527(3) 0.9601(2) 0.0703(13) Uani 1 1 d . . . . .
H54A H -0.1453 0.2933 0.9926 0.084 Uiso 1 1 calc R U . . .
H54B H -0.0846 0.1766 0.9519 0.084 Uiso 1 1 calc R U . . .
C64 C 0.0916(6) 0.2457(4) 0.9985(2) 0.0768(14) Uani 1 1 d . . . . .
H64C H 0.0768 0.1994 1.0443 0.092 Uiso 0.227(4) 1 calc R U P A 2
H64D H 0.1080 0.3215 1.0139 0.092 Uiso 0.227(4) 1 calc R U P A 2
H64A H 0.0718 0.2104 1.0483 0.092 Uiso 0.773(4) 1 calc R U P A 1
H64B H 0.1195 0.3219 1.0058 0.092 Uiso 0.773(4) 1 calc R U P A 1
C74 C 0.4456(6) 0.2214(4) 0.9524(3) 0.0791(13) Uani 1 1 d . . . . .
H74D H 0.4677 0.1954 1.0020 0.119 Uiso 0.227(4) 1 calc R U P A 2
H74E H 0.5266 0.1870 0.9142 0.119 Uiso 0.227(4) 1 calc R U P A 2
H74F H 0.4444 0.3027 0.9496 0.119 Uiso 0.227(4) 1 calc R U P A 2
H74A H 0.4610 0.2180 1.0052 0.119 Uiso 0.773(4) 1 calc R U P A 1
H74B H 0.5333 0.1779 0.9226 0.119 Uiso 0.773(4) 1 calc R U P A 1
H74C H 0.4398 0.2992 0.9353 0.119 Uiso 0.773(4) 1 calc R U P A 1
C84 C 0.2725(6) 0.0159(4) 0.9694(3) 0.0808(14) Uani 1 1 d . . . . .
H84D H 0.2284 0.0108 1.0220 0.121 Uiso 0.227(4) 1 calc R U P A 2
H84E H 0.3803 -0.0193 0.9627 0.121 Uiso 0.227(4) 1 calc R U P A 2
H84F H 0.2104 -0.0224 0.9384 0.121 Uiso 0.227(4) 1 calc R U P A 2
H84A H 0.3093 0.0087 1.0184 0.121 Uiso 0.773(4) 1 calc R U P A 1
H84B H 0.3460 -0.0285 0.9327 0.121 Uiso 0.773(4) 1 calc R U P A 1
H84C H 0.1695 -0.0112 0.9725 0.121 Uiso 0.773(4) 1 calc R U P A 1
N2B N 0.2634(14) 0.2415(9) 0.8468(6) 0.0379(9) Uani 0.227(4) 1 d D U P A 2
N1B N 0.1171(15) 0.2415(10) 0.8095(6) 0.0380(9) Uani 0.227(4) 1 d D U P A 2
C1B C 0.097(2) 0.1229(14) 0.7884(10) 0.051(4) Uani 0.227(4) 1 d . . P A 2
H1BA H 0.0312 0.1248 0.7482 0.076 Uiso 0.227(4) 1 calc R U P A 2
H1BB H 0.0473 0.0846 0.8321 0.076 Uiso 0.227(4) 1 calc R U P A 2
H1BC H 0.1992 0.0829 0.7713 0.076 Uiso 0.227(4) 1 calc R U P A 2
Si24 Si 0.2587(8) 0.1621(3) 0.9406(2) 0.0482(7) Uani 0.773(4) 1 d D U P A 1


_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 1.900(3) . ?
Fe1 N2B 1.983(10) . ?
Fe1 N11 2.014(2) . ?
Fe1 N21 2.014(2) . ?
Fe1 N1B 2.208(12) . ?
C1 N2 1.457(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 N2 1.487(5) . ?
N1 Si14 1.745(3) . ?
N11 C21 1.334(4) . ?
N11 C12 1.443(3) . ?
N21 C41 1.332(4) . ?
N21 C13 1.443(3) . ?
C11 C21 1.510(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N2 Si24 1.734(5) . ?
C21 C31 1.402(4) . ?
C31 C41 1.395(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.512(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C22 1.404(4) . ?
C12 C62 1.416(4) . ?
C22 C32 1.399(4) . ?
C22 C72 1.509(4) . ?
C32 C42 1.386(5) . ?
C32 H32 0.9500 . ?
C42 C52 1.384(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.396(4) . ?
C52 H52 0.9500 . ?
C62 C102 1.515(4) . ?
C72 C82 1.537(4) . ?
C72 C92 1.541(5) . ?
C72 H72 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C122 1.509(5) . ?
C102 C112 1.526(5) . ?
C102 H102 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C23 1.403(4) . ?
C13 C63 1.406(4) . ?
C23 C33 1.402(4) . ?
C23 C73 1.515(5) . ?
C33 C43 1.376(5) . ?
C33 H33 0.9500 . ?
C43 C53 1.380(5) . ?
C43 H43 0.9500 . ?
C53 C63 1.387(4) . ?
C53 H53 0.9500 . ?
C63 C103 1.530(4) . ?
C73 C83 1.517(5) . ?
C73 C93 1.534(5) . ?
C73 H73 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C103 C113 1.504(6) . ?
C103 C123 1.537(5) . ?
C103 H103 1.0000 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
Si14 N1B 1.770(10) . ?
Si14 C44 1.856(4) . ?
Si14 C54 1.868(4) . ?
Si14 C34 1.878(5) . ?
Si2B C74 1.70(2) . ?
Si2B N2B 1.760(13) . ?
Si2B C64 1.86(2) . ?
Si2B C84 2.110(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C54 C64 1.543(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C64 Si24 1.882(7) . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C74 Si24 1.884(7) . ?
C74 H74D 0.9800 . ?
C74 H74E 0.9800 . ?
C74 H74F 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C84 Si24 1.824(6) . ?
C84 H84D 0.9800 . ?
C84 H84E 0.9800 . ?
C84 H84F 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
N2B N1B 1.516(19) . ?
N1B C1B 1.52(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 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 N11 130.83(12) . . ?
N2B Fe1 N11 140.6(3) . . ?
N1 Fe1 N21 134.32(13) . . ?
N2B Fe1 N21 120.8(3) . . ?
N11 Fe1 N21 93.08(9) . . ?
N2B Fe1 N1B 42.0(5) . . ?
N11 Fe1 N1B 139.2(3) . . ?
N21 Fe1 N1B 118.0(3) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 N1 Si14 115.6(2) . . ?
N2 N1 Fe1 101.6(2) . . ?
Si14 N1 Fe1 141.8(2) . . ?
C21 N11 C12 117.1(2) . . ?
C21 N11 Fe1 124.26(17) . . ?
C12 N11 Fe1 118.59(17) . . ?
C41 N21 C13 117.9(2) . . ?
C41 N21 Fe1 124.36(18) . . ?
C13 N21 Fe1 117.29(17) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 N2 N1 113.9(4) . . ?
C1 N2 Si24 121.5(3) . . ?
N1 N2 Si24 110.0(3) . . ?
N11 C21 C31 123.5(2) . . ?
N11 C21 C11 119.7(2) . . ?
C31 C21 C11 116.7(2) . . ?
C41 C31 C21 129.4(3) . . ?
C41 C31 H31 115.3 . . ?
C21 C31 H31 115.3 . . ?
N21 C41 C31 123.8(2) . . ?
N21 C41 C51 119.7(2) . . ?
C31 C41 C51 116.4(2) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C12 C62 121.5(2) . . ?
C22 C12 N11 120.7(2) . . ?
C62 C12 N11 117.8(2) . . ?
C32 C22 C12 118.3(3) . . ?
C32 C22 C72 119.9(3) . . ?
C12 C22 C72 121.7(2) . . ?
C42 C32 C22 120.9(3) . . ?
C42 C32 H32 119.6 . . ?
C22 C32 H32 119.6 . . ?
C52 C42 C32 120.2(3) . . ?
C52 C42 H42 119.9 . . ?
C32 C42 H42 119.9 . . ?
C42 C52 C62 121.4(3) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C52 C62 C12 117.7(3) . . ?
C52 C62 C102 121.1(3) . . ?
C12 C62 C102 121.2(2) . . ?
C22 C72 C82 110.1(3) . . ?
C22 C72 C92 113.1(3) . . ?
C82 C72 C92 110.0(3) . . ?
C22 C72 H72 107.8 . . ?
C82 C72 H72 107.8 . . ?
C92 C72 H72 107.8 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C122 C102 C62 113.9(3) . . ?
C122 C102 C112 109.8(3) . . ?
C62 C102 C112 112.8(3) . . ?
C122 C102 H102 106.6 . . ?
C62 C102 H102 106.6 . . ?
C112 C102 H102 106.6 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C23 C13 C63 121.4(3) . . ?
C23 C13 N21 120.3(3) . . ?
C63 C13 N21 118.2(2) . . ?
C33 C23 C13 117.4(3) . . ?
C33 C23 C73 120.1(3) . . ?
C13 C23 C73 122.5(3) . . ?
C43 C33 C23 121.8(3) . . ?
C43 C33 H33 119.1 . . ?
C23 C33 H33 119.1 . . ?
C33 C43 C53 119.5(3) . . ?
C33 C43 H43 120.3 . . ?
C53 C43 H43 120.3 . . ?
C43 C53 C63 121.6(3) . . ?
C43 C53 H53 119.2 . . ?
C63 C53 H53 119.2 . . ?
C53 C63 C13 118.2(3) . . ?
C53 C63 C103 119.8(3) . . ?
C13 C63 C103 122.0(3) . . ?
C23 C73 C83 111.7(3) . . ?
C23 C73 C93 112.1(3) . . ?
C83 C73 C93 108.9(3) . . ?
C23 C73 H73 108.0 . . ?
C83 C73 H73 108.0 . . ?
C93 C73 H73 108.0 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C113 C103 C63 112.3(3) . . ?
C113 C103 C123 110.3(3) . . ?
C63 C103 C123 111.5(3) . . ?
C113 C103 H103 107.5 . . ?
C63 C103 H103 107.5 . . ?
C123 C103 H103 107.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
N1 Si14 C44 105.33(18) . . ?
N1B Si14 C44 125.9(5) . . ?
N1 Si14 C54 106.96(18) . . ?
N1B Si14 C54 107.2(4) . . ?
C44 Si14 C54 109.26(19) . . ?
N1 Si14 C34 116.8(2) . . ?
N1B Si14 C34 94.7(5) . . ?
C44 Si14 C34 108.85(19) . . ?
C54 Si14 C34 109.4(2) . . ?
C74 Si2B N2B 98.8(10) . . ?
C74 Si2B C64 118.6(10) . . ?
N2B Si2B C64 108.4(11) . . ?
C74 Si2B C84 104.7(10) . . ?
N2B Si2B C84 127.7(10) . . ?
C64 Si2B C84 100.3(8) . . ?
Si14 C34 H34A 109.5 . . ?
Si14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si14 C44 H44A 109.5 . . ?
Si14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C64 C54 Si14 109.8(3) . . ?
C64 C54 H54A 109.7 . . ?
Si14 C54 H54A 109.7 . . ?
C64 C54 H54B 109.7 . . ?
Si14 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C54 C64 Si2B 113.0(6) . . ?
C54 C64 Si24 110.8(3) . . ?
C54 C64 H64C 109.0 . . ?
Si2B C64 H64C 109.0 . . ?
C54 C64 H64D 109.0 . . ?
Si2B C64 H64D 109.0 . . ?
H64C C64 H64D 107.8 . . ?
C54 C64 H64A 109.5 . . ?
Si24 C64 H64A 109.5 . . ?
C54 C64 H64B 109.5 . . ?
Si24 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
Si2B C74 H74D 109.5 . . ?
Si2B C74 H74E 109.5 . . ?
H74D C74 H74E 109.5 . . ?
Si2B C74 H74F 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
Si24 C74 H74A 109.5 . . ?
Si24 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si24 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si2B C84 H84D 109.5 . . ?
Si2B C84 H84E 109.5 . . ?
H84D C84 H84E 109.5 . . ?
Si2B C84 H84F 109.5 . . ?
H84D C84 H84F 109.5 . . ?
H84E C84 H84F 109.5 . . ?
Si24 C84 H84A 109.5 . . ?
Si24 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si24 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N1B N2B Si2B 120.0(11) . . ?
N1B N2B Fe1 77.0(6) . . ?
Si2B N2B Fe1 163.0(11) . . ?
N2B N1B C1B 109.6(12) . . ?
N2B N1B Si14 103.6(8) . . ?
C1B N1B Si14 123.6(10) . . ?
N2B N1B Fe1 61.0(6) . . ?
C1B N1B Fe1 116.2(8) . . ?
Si14 N1B Fe1 119.6(6) . . ?
N1B C1B H1BA 109.5 . . ?
N1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N2 Si24 C84 106.7(3) . . ?
N2 Si24 C64 108.7(4) . . ?
C84 Si24 C64 110.9(3) . . ?
N2 Si24 C74 112.2(3) . . ?
C84 Si24 C74 109.4(4) . . ?
C64 Si24 C74 109.0(3) . . ?

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
Si14 N1 N2 C1 70.2(4) . . . . ?
Fe1 N1 N2 C1 -101.0(3) . . . . ?
Si14 N1 N2 Si24 -70.1(4) . . . . ?
Fe1 N1 N2 Si24 118.7(3) . . . . ?
C12 N11 C21 C31 -171.6(2) . . . . ?
Fe1 N11 C21 C31 5.6(4) . . . . ?
C12 N11 C21 C11 5.2(4) . . . . ?
Fe1 N11 C21 C11 -177.57(19) . . . . ?
N11 C21 C31 C41 7.1(5) . . . . ?
C11 C21 C31 C41 -169.7(3) . . . . ?
C13 N21 C41 C31 169.5(3) . . . . ?
Fe1 N21 C41 C31 -2.8(4) . . . . ?
C13 N21 C41 C51 -6.2(4) . . . . ?
Fe1 N21 C41 C51 -178.5(2) . . . . ?
C21 C31 C41 N21 -8.7(5) . . . . ?
C21 C31 C41 C51 167.1(3) . . . . ?
C21 N11 C12 C22 -87.3(3) . . . . ?
Fe1 N11 C12 C22 95.3(3) . . . . ?
C21 N11 C12 C62 94.7(3) . . . . ?
Fe1 N11 C12 C62 -82.6(3) . . . . ?
C62 C12 C22 C32 -2.1(4) . . . . ?
N11 C12 C22 C32 -179.9(3) . . . . ?
C62 C12 C22 C72 175.8(3) . . . . ?
N11 C12 C22 C72 -2.1(4) . . . . ?
C12 C22 C32 C42 0.0(4) . . . . ?
C72 C22 C32 C42 -177.9(3) . . . . ?
C22 C32 C42 C52 1.1(5) . . . . ?
C32 C42 C52 C62 -0.1(5) . . . . ?
C42 C52 C62 C12 -1.9(4) . . . . ?
C42 C52 C62 C102 175.8(3) . . . . ?
C22 C12 C62 C52 3.0(4) . . . . ?
N11 C12 C62 C52 -179.1(2) . . . . ?
C22 C12 C62 C102 -174.7(3) . . . . ?
N11 C12 C62 C102 3.2(4) . . . . ?
C32 C22 C72 C82 71.6(4) . . . . ?
C12 C22 C72 C82 -106.3(3) . . . . ?
C32 C22 C72 C92 -51.9(4) . . . . ?
C12 C22 C72 C92 130.3(3) . . . . ?
C52 C62 C102 C122 100.9(3) . . . . ?
C12 C62 C102 C122 -81.6(4) . . . . ?
C52 C62 C102 C112 -25.1(4) . . . . ?
C12 C62 C102 C112 152.5(3) . . . . ?
C41 N21 C13 C23 93.8(3) . . . . ?
Fe1 N21 C13 C23 -93.3(3) . . . . ?
C41 N21 C13 C63 -89.6(3) . . . . ?
Fe1 N21 C13 C63 83.3(3) . . . . ?
C63 C13 C23 C33 -3.3(4) . . . . ?
N21 C13 C23 C33 173.2(3) . . . . ?
C63 C13 C23 C73 176.0(3) . . . . ?
N21 C13 C23 C73 -7.5(4) . . . . ?
C13 C23 C33 C43 1.0(5) . . . . ?
C73 C23 C33 C43 -178.4(3) . . . . ?
C23 C33 C43 C53 1.5(5) . . . . ?
C33 C43 C53 C63 -1.6(5) . . . . ?
C43 C53 C63 C13 -0.6(5) . . . . ?
C43 C53 C63 C103 179.8(3) . . . . ?
C23 C13 C63 C53 3.1(4) . . . . ?
N21 C13 C63 C53 -173.4(3) . . . . ?
C23 C13 C63 C103 -177.3(3) . . . . ?
N21 C13 C63 C103 6.2(4) . . . . ?
C33 C23 C73 C83 -64.7(4) . . . . ?
C13 C23 C73 C83 116.1(3) . . . . ?
C33 C23 C73 C93 58.0(4) . . . . ?
C13 C23 C73 C93 -121.3(3) . . . . ?
C53 C63 C103 C113 68.9(4) . . . . ?
C13 C63 C103 C113 -110.7(4) . . . . ?
C53 C63 C103 C123 -55.5(4) . . . . ?
C13 C63 C103 C123 124.9(4) . . . . ?
N2 N1 Si14 C44 144.5(3) . . . . ?
Fe1 N1 Si14 C44 -49.5(4) . . . . ?
N2 N1 Si14 C54 28.3(4) . . . . ?
Fe1 N1 Si14 C54 -165.7(4) . . . . ?
N2 N1 Si14 C34 -94.6(3) . . . . ?
Fe1 N1 Si14 C34 71.3(4) . . . . ?
N1 Si14 C54 C64 40.5(3) . . . . ?
N1B Si14 C54 C64 66.3(6) . . . . ?
C44 Si14 C54 C64 -73.0(3) . . . . ?
C34 Si14 C54 C64 167.9(3) . . . . ?
Si14 C54 C64 Si2B -52.8(6) . . . . ?
Si14 C54 C64 Si24 -62.5(4) . . . . ?
C74 Si2B C64 C54 153.4(7) . . . . ?
N2B Si2B C64 C54 42.1(11) . . . . ?
C84 Si2B C64 C54 -93.5(7) . . . . ?
C74 Si2B N2B N1B -173.7(9) . . . . ?
C64 Si2B N2B N1B -49.6(13) . . . . ?
C84 Si2B N2B N1B 70(2) . . . . ?
C74 Si2B N2B Fe1 4(4) . . . . ?
C64 Si2B N2B Fe1 128(3) . . . . ?
C84 Si2B N2B Fe1 -112(3) . . . . ?
Si2B N2B N1B C1B -70.8(13) . . . . ?
Fe1 N2B N1B C1B 109.8(9) . . . . ?
Si2B N2B N1B Si14 62.8(12) . . . . ?
Fe1 N2B N1B Si14 -116.6(6) . . . . ?
Si2B N2B N1B Fe1 179.4(11) . . . . ?
C44 Si14 N1B N2B 64.5(8) . . . . ?
C54 Si14 N1B N2B -66.1(8) . . . . ?
C34 Si14 N1B N2B -178.1(7) . . . . ?
C44 Si14 N1B C1B -170.4(12) . . . . ?
C54 Si14 N1B C1B 59.0(14) . . . . ?
C34 Si14 N1B C1B -53.0(13) . . . . ?
C44 Si14 N1B Fe1 0.3(10) . . . . ?
C54 Si14 N1B Fe1 -130.3(6) . . . . ?
C34 Si14 N1B Fe1 117.7(6) . . . . ?
C1 N2 Si24 C84 26.2(6) . . . . ?
N1 N2 Si24 C84 163.0(3) . . . . ?
C1 N2 Si24 C64 -93.5(4) . . . . ?
N1 N2 Si24 C64 43.3(4) . . . . ?
C1 N2 Si24 C74 145.9(4) . . . . ?
N1 N2 Si24 C74 -77.3(4) . . . . ?
C54 C64 Si24 N2 23.8(4) . . . . ?
C54 C64 Si24 C84 -93.2(4) . . . . ?
C54 C64 Si24 C74 146.3(3) . . . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_007a-22088
_database_code_depnum_ccdc_archive 'CCDC 2226340'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H68 Fe N4 Si3'
_chemical_formula_sum            'C39 H68 Fe N4 Si3'
_chemical_formula_weight         733.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3800(4)
_cell_length_b                   11.5329(4)
_cell_length_c                   20.2705(6)
_cell_angle_alpha                76.000(3)
_cell_angle_beta                 82.547(3)
_cell_angle_gamma                72.992(3)
_cell_volume                     2247.01(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    36746
_cell_measurement_theta_min      2.1950
_cell_measurement_theta_max      66.7580

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.663
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            66616
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7797
_reflns_number_gt                7241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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. 
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 

The program SQUEEZE (see A.L.Spek, J. Appl. Cryst. 2015, C71, 9-18) 
was used to compensate for the contribution of disordered 
solvents contained in voids within the crystal lattice from the diffraction 
intensities. This procedure was applied to the data file and the submitted 
model is based on the solvent removed data. Based on the total electron density 
found in the voids (47 e/A³), it is likely that a hexane molecule 
is present in the unit cell. See "_platon_squeeze_details" in this .cif for 
more information. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+1.7656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7797
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.28854(4) 0.36658(3) 0.75032(2) 0.02828(11) Uani 1 1 d . . . . .
Si15 Si 0.25363(7) 0.03209(6) 0.88408(3) 0.03426(16) Uani 1 1 d . . . . .
Si25 Si 0.18504(7) 0.24065(6) 0.95807(3) 0.03595(17) Uani 1 1 d . . . . .
Si14 Si 0.02100(7) 0.48773(6) 0.64475(3) 0.03662(17) Uani 1 1 d . . . . .
N1 N 0.2995(2) 0.26039(18) 0.82869(10) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.2603(2) 0.18559(18) 0.88317(10) 0.0323(4) Uani 1 1 d . . . . .
N21 N 0.4442(2) 0.31410(17) 0.68200(10) 0.0305(4) Uani 1 1 d . . . . .
N11 N 0.34064(19) 0.52514(17) 0.75287(10) 0.0296(4) Uani 1 1 d . . . . .
C11 C 0.4365(3) 0.7006(2) 0.69678(14) 0.0387(6) Uani 1 1 d . . . . .
H11A H 0.3767 0.7414 0.7309 0.058 Uiso 1 1 calc R U . . .
H11B H 0.4198 0.7538 0.6513 0.058 Uiso 1 1 calc R U . . .
H11C H 0.5307 0.6863 0.7063 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4090(2) 0.5778(2) 0.69955(12) 0.0320(5) Uani 1 1 d . . . . .
C31 C 0.4656(3) 0.5235(2) 0.64355(12) 0.0343(5) Uani 1 1 d . . . . .
H31 H 0.4894 0.5789 0.6041 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4921(2) 0.4003(2) 0.63716(12) 0.0317(5) Uani 1 1 d . . . . .
C51 C 0.5817(3) 0.3659(2) 0.57597(13) 0.0401(6) Uani 1 1 d . . . . .
H51A H 0.6590 0.2954 0.5912 0.060 Uiso 1 1 calc R U . . .
H51B H 0.6141 0.4370 0.5507 0.060 Uiso 1 1 calc R U . . .
H51C H 0.5302 0.3429 0.5463 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3145(2) 0.5754(2) 0.81322(12) 0.0310(5) Uani 1 1 d . . . . .
C62 C 0.4207(2) 0.5511(2) 0.85608(12) 0.0330(5) Uani 1 1 d . . . . .
C52 C 0.3928(3) 0.5961(2) 0.91587(13) 0.0360(5) Uani 1 1 d . . . . .
H52 H 0.4637 0.5809 0.9448 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2642(3) 0.6623(2) 0.93384(13) 0.0365(5) Uani 1 1 d . . . . .
H42 H 0.2468 0.6909 0.9751 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1605(3) 0.6867(2) 0.89128(13) 0.0352(5) Uani 1 1 d . . . . .
H32 H 0.0725 0.7329 0.9036 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1832(2) 0.6445(2) 0.83088(12) 0.0332(5) Uani 1 1 d . . . . .
C102 C 0.5643(2) 0.4764(2) 0.84050(13) 0.0375(6) Uani 1 1 d . . . . .
H102 H 0.5698 0.4593 0.7940 0.045 Uiso 1 1 calc R U . . .
C112 C 0.5986(3) 0.3521(3) 0.89194(14) 0.0455(6) Uani 1 1 d . . . . .
H11D H 0.5864 0.3672 0.9382 0.068 Uiso 1 1 calc R U . . .
H11E H 0.6927 0.3068 0.8830 0.068 Uiso 1 1 calc R U . . .
H11F H 0.5389 0.3029 0.8875 0.068 Uiso 1 1 calc R U . . .
C122 C 0.6678(3) 0.5477(3) 0.84130(17) 0.0517(7) Uani 1 1 d . . . . .
H12A H 0.6396 0.6310 0.8123 0.078 Uiso 1 1 calc R U . . .
H12B H 0.7565 0.5031 0.8241 0.078 Uiso 1 1 calc R U . . .
H12C H 0.6733 0.5545 0.8880 0.078 Uiso 1 1 calc R U . . .
C72 C 0.0676(3) 0.6782(2) 0.78401(13) 0.0362(5) Uani 1 1 d . . . . .
H72 H 0.0784 0.6060 0.7626 0.043 Uiso 1 1 calc R U . . .
C82 C -0.0718(3) 0.7033(2) 0.82159(14) 0.0406(6) Uani 1 1 d . . . . .
H82A H -0.0902 0.7803 0.8379 0.061 Uiso 1 1 calc R U . . .
H82B H -0.0743 0.6341 0.8605 0.061 Uiso 1 1 calc R U . . .
H82C H -0.1404 0.7116 0.7905 0.061 Uiso 1 1 calc R U . . .
C92 C 0.0735(3) 0.7908(3) 0.72665(14) 0.0441(6) Uani 1 1 d . . . . .
H92A H -0.0042 0.8127 0.6989 0.066 Uiso 1 1 calc R U . . .
H92B H 0.1571 0.7707 0.6980 0.066 Uiso 1 1 calc R U . . .
H92C H 0.0714 0.8611 0.7463 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5049(2) 0.1857(2) 0.67795(12) 0.0321(5) Uani 1 1 d . . . . .
C63 C 0.6185(2) 0.1181(2) 0.71571(13) 0.0351(5) Uani 1 1 d . . . . .
C53 C 0.6828(3) -0.0029(2) 0.70841(14) 0.0417(6) Uani 1 1 d . . . . .
H53 H 0.7606 -0.0485 0.7328 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6359(3) -0.0580(2) 0.66661(15) 0.0468(7) Uani 1 1 d . . . . .
H43 H 0.6827 -0.1395 0.6610 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5204(3) 0.0068(2) 0.63303(14) 0.0428(6) Uani 1 1 d . . . . .
H33 H 0.4865 -0.0323 0.6056 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4516(3) 0.1284(2) 0.63820(13) 0.0373(6) Uani 1 1 d . . . . .
C103 C 0.6707(3) 0.1736(2) 0.76413(13) 0.0368(6) Uani 1 1 d . . . . .
H103 H 0.5926 0.2377 0.7798 0.044 Uiso 1 1 calc R U . . .
C113 C 0.7258(3) 0.0770(3) 0.82759(15) 0.0480(7) Uani 1 1 d . . . . .
H11G H 0.6590 0.0316 0.8482 0.072 Uiso 1 1 calc R U . . .
H11H H 0.7443 0.1189 0.8605 0.072 Uiso 1 1 calc R U . . .
H11I H 0.8095 0.0186 0.8146 0.072 Uiso 1 1 calc R U . . .
C123 C 0.7782(3) 0.2386(3) 0.72965(16) 0.0508(7) Uani 1 1 d . . . . .
H12D H 0.8529 0.1798 0.7101 0.076 Uiso 1 1 calc R U . . .
H12E H 0.8121 0.2687 0.7633 0.076 Uiso 1 1 calc R U . . .
H12F H 0.7388 0.3088 0.6934 0.076 Uiso 1 1 calc R U . . .
C73 C 0.3204(3) 0.1890(2) 0.60306(13) 0.0406(6) Uani 1 1 d . . . . .
H73 H 0.2829 0.2739 0.6127 0.049 Uiso 1 1 calc R U . . .
C83 C 0.2185(3) 0.1137(3) 0.63344(16) 0.0486(7) Uani 1 1 d . . . . .
H83A H 0.2540 0.0293 0.6253 0.073 Uiso 1 1 calc R U . . .
H83B H 0.1328 0.1538 0.6118 0.073 Uiso 1 1 calc R U . . .
H83C H 0.2036 0.1099 0.6826 0.073 Uiso 1 1 calc R U . . .
C93 C 0.3395(3) 0.2024(3) 0.52559(15) 0.0527(7) Uani 1 1 d . . . . .
H93A H 0.4006 0.2547 0.5067 0.079 Uiso 1 1 calc R U . . .
H93B H 0.2519 0.2410 0.5056 0.079 Uiso 1 1 calc R U . . .
H93C H 0.3782 0.1203 0.5149 0.079 Uiso 1 1 calc R U . . .
C55 C 0.2338(3) -0.0166(2) 0.97918(13) 0.0382(6) Uani 1 1 d . . . . .
H55A H 0.1953 -0.0886 0.9922 0.046 Uiso 1 1 calc R U . . .
H55B H 0.3225 -0.0404 0.9991 0.046 Uiso 1 1 calc R U . . .
C65 C 0.1370(3) 0.0963(2) 1.00550(13) 0.0370(5) Uani 1 1 d . . . . .
H65A H 0.1446 0.0849 1.0550 0.044 Uiso 1 1 calc R U . . .
H65B H 0.0425 0.1035 0.9978 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4050(3) -0.0564(3) 0.84101(15) 0.0479(7) Uani 1 1 d . . . . .
H25A H 0.3945 -0.1381 0.8409 0.072 Uiso 1 1 calc R U . . .
H25B H 0.4848 -0.0670 0.8653 0.072 Uiso 1 1 calc R U . . .
H25C H 0.4161 -0.0111 0.7940 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0967(3) 0.0445(3) 0.84457(15) 0.0464(7) Uani 1 1 d . . . . .
H15A H 0.0181 0.0865 0.8706 0.070 Uiso 1 1 calc R U . . .
H15B H 0.0907 -0.0388 0.8447 0.070 Uiso 1 1 calc R U . . .
H15C H 0.0986 0.0923 0.7975 0.070 Uiso 1 1 calc R U . . .
C45 C 0.3092(4) 0.2783(3) 1.00173(16) 0.0588(8) Uani 1 1 d . . . . .
H45A H 0.3899 0.2077 1.0084 0.088 Uiso 1 1 calc R U . . .
H45B H 0.2691 0.2954 1.0461 0.088 Uiso 1 1 calc R U . . .
H45C H 0.3341 0.3515 0.9738 0.088 Uiso 1 1 calc R U . . .
C35 C 0.0401(3) 0.3772(3) 0.93432(16) 0.0547(8) Uani 1 1 d . . . . .
H35A H 0.0722 0.4444 0.9038 0.082 Uiso 1 1 calc R U . . .
H35B H -0.0057 0.4048 0.9755 0.082 Uiso 1 1 calc R U . . .
H35C H -0.0232 0.3548 0.9110 0.082 Uiso 1 1 calc R U . . .
C14 C 0.0976(2) 0.3826(2) 0.72381(13) 0.0349(5) Uani 1 1 d . . . . .
H14A H 0.0956 0.2980 0.7223 0.042 Uiso 1 1 calc R U . . .
H14B H 0.0346 0.4062 0.7624 0.042 Uiso 1 1 calc R U . . .
C34 C -0.1440(3) 0.5977(3) 0.66590(16) 0.0559(8) Uani 1 1 d . . . . .
H34A H -0.1821 0.6518 0.6238 0.084 Uiso 1 1 calc R U . . .
H34B H -0.1291 0.6484 0.6951 0.084 Uiso 1 1 calc R U . . .
H34C H -0.2070 0.5502 0.6899 0.084 Uiso 1 1 calc R U . . .
C44 C 0.1347(3) 0.5795(3) 0.59310(15) 0.0532(8) Uani 1 1 d . . . . .
H44A H 0.2165 0.5231 0.5769 0.080 Uiso 1 1 calc R U . . .
H44B H 0.1593 0.6268 0.6213 0.080 Uiso 1 1 calc R U . . .
H44C H 0.0879 0.6369 0.5540 0.080 Uiso 1 1 calc R U . . .
C24 C -0.0246(3) 0.4040(3) 0.58637(14) 0.0434(6) Uani 1 1 d . . . . .
H24A H 0.0576 0.3611 0.5629 0.065 Uiso 1 1 calc R U . . .
H24B H -0.0845 0.4639 0.5527 0.065 Uiso 1 1 calc R U . . .
H24C H -0.0709 0.3432 0.6130 0.065 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 1.7494(19) . ?
Fe1 N21 2.036(2) . ?
Fe1 C14 2.065(2) . ?
Fe1 N11 2.0665(19) . ?
Si15 N2 1.788(2) . ?
Si15 C25 1.847(3) . ?
Si15 C15 1.861(3) . ?
Si15 C55 1.875(3) . ?
Si25 N2 1.785(2) . ?
Si25 C35 1.847(3) . ?
Si25 C45 1.855(3) . ?
Si25 C65 1.879(2) . ?
Si14 C44 1.866(3) . ?
Si14 C14 1.870(2) . ?
Si14 C24 1.877(3) . ?
Si14 C34 1.878(3) . ?
N1 N2 1.325(3) . ?
N21 C41 1.340(3) . ?
N21 C13 1.448(3) . ?
N11 C21 1.333(3) . ?
N11 C12 1.439(3) . ?
C11 C21 1.512(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.407(4) . ?
C31 C41 1.402(3) . ?
C31 H31 0.9500 . ?
C41 C51 1.511(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C62 1.413(3) . ?
C12 C22 1.414(4) . ?
C62 C52 1.395(4) . ?
C62 C102 1.524(4) . ?
C52 C42 1.381(4) . ?
C52 H52 0.9500 . ?
C42 C32 1.389(4) . ?
C42 H42 0.9500 . ?
C32 C22 1.392(4) . ?
C32 H32 0.9500 . ?
C22 C72 1.529(3) . ?
C102 C112 1.531(4) . ?
C102 C122 1.536(4) . ?
C102 H102 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C72 C82 1.527(4) . ?
C72 C92 1.530(4) . ?
C72 H72 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C13 C23 1.407(4) . ?
C13 C63 1.411(3) . ?
C63 C53 1.394(4) . ?
C63 C103 1.521(4) . ?
C53 C43 1.381(4) . ?
C53 H53 0.9500 . ?
C43 C33 1.379(4) . ?
C43 H43 0.9500 . ?
C33 C23 1.397(4) . ?
C33 H33 0.9500 . ?
C23 C73 1.519(4) . ?
C103 C123 1.526(4) . ?
C103 C113 1.532(3) . ?
C103 H103 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C73 C93 1.532(4) . ?
C73 C83 1.537(4) . ?
C73 H73 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C55 C65 1.556(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 N21 112.85(9) . . ?
N1 Fe1 C14 102.39(9) . . ?
N21 Fe1 C14 116.42(9) . . ?
N1 Fe1 N11 113.28(9) . . ?
N21 Fe1 N11 93.31(8) . . ?
C14 Fe1 N11 119.15(9) . . ?
N2 Si15 C25 112.62(12) . . ?
N2 Si15 C15 108.09(11) . . ?
C25 Si15 C15 111.61(14) . . ?
N2 Si15 C55 95.40(10) . . ?
C25 Si15 C55 117.00(13) . . ?
C15 Si15 C55 110.83(13) . . ?
N2 Si25 C35 108.80(12) . . ?
N2 Si25 C45 111.46(13) . . ?
C35 Si25 C45 111.33(17) . . ?
N2 Si25 C65 97.21(11) . . ?
C35 Si25 C65 114.29(13) . . ?
C45 Si25 C65 112.90(14) . . ?
C44 Si14 C14 112.60(12) . . ?
C44 Si14 C24 106.55(13) . . ?
C14 Si14 C24 113.62(12) . . ?
C44 Si14 C34 108.86(16) . . ?
C14 Si14 C34 110.95(13) . . ?
C24 Si14 C34 103.77(14) . . ?
N2 N1 Fe1 158.36(17) . . ?
N1 N2 Si25 121.29(16) . . ?
N1 N2 Si15 123.75(16) . . ?
Si25 N2 Si15 114.29(11) . . ?
C41 N21 C13 117.3(2) . . ?
C41 N21 Fe1 119.96(16) . . ?
C13 N21 Fe1 122.75(15) . . ?
C21 N11 C12 118.39(19) . . ?
C21 N11 Fe1 119.87(16) . . ?
C12 N11 Fe1 121.54(14) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 124.0(2) . . ?
N11 C21 C11 121.2(2) . . ?
C31 C21 C11 114.8(2) . . ?
C41 C31 C21 129.8(2) . . ?
C41 C31 H31 115.1 . . ?
C21 C31 H31 115.1 . . ?
N21 C41 C31 123.8(2) . . ?
N21 C41 C51 119.9(2) . . ?
C31 C41 C51 116.4(2) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C62 C12 C22 120.2(2) . . ?
C62 C12 N11 119.3(2) . . ?
C22 C12 N11 120.5(2) . . ?
C52 C62 C12 118.7(2) . . ?
C52 C62 C102 118.3(2) . . ?
C12 C62 C102 123.0(2) . . ?
C42 C52 C62 121.3(2) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C52 C42 C32 119.7(2) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C42 C32 C22 121.2(2) . . ?
C42 C32 H32 119.4 . . ?
C22 C32 H32 119.4 . . ?
C32 C22 C12 118.8(2) . . ?
C32 C22 C72 119.5(2) . . ?
C12 C22 C72 121.6(2) . . ?
C62 C102 C112 110.1(2) . . ?
C62 C102 C122 111.8(2) . . ?
C112 C102 C122 109.8(2) . . ?
C62 C102 H102 108.4 . . ?
C112 C102 H102 108.4 . . ?
C122 C102 H102 108.4 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C82 C72 C22 113.3(2) . . ?
C82 C72 C92 109.0(2) . . ?
C22 C72 C92 111.3(2) . . ?
C82 C72 H72 107.7 . . ?
C22 C72 H72 107.7 . . ?
C92 C72 H72 107.7 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C23 C13 C63 120.4(2) . . ?
C23 C13 N21 121.2(2) . . ?
C63 C13 N21 118.4(2) . . ?
C53 C63 C13 118.6(2) . . ?
C53 C63 C103 119.8(2) . . ?
C13 C63 C103 121.6(2) . . ?
C43 C53 C63 121.5(3) . . ?
C43 C53 H53 119.2 . . ?
C63 C53 H53 119.2 . . ?
C33 C43 C53 119.2(2) . . ?
C33 C43 H43 120.4 . . ?
C53 C43 H43 120.4 . . ?
C43 C33 C23 121.9(3) . . ?
C43 C33 H33 119.0 . . ?
C23 C33 H33 119.0 . . ?
C33 C23 C13 118.2(2) . . ?
C33 C23 C73 118.0(2) . . ?
C13 C23 C73 123.8(2) . . ?
C63 C103 C123 112.5(2) . . ?
C63 C103 C113 112.4(2) . . ?
C123 C103 C113 109.4(2) . . ?
C63 C103 H103 107.4 . . ?
C123 C103 H103 107.4 . . ?
C113 C103 H103 107.4 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C23 C73 C93 112.8(2) . . ?
C23 C73 C83 109.2(2) . . ?
C93 C73 C83 110.5(2) . . ?
C23 C73 H73 108.0 . . ?
C93 C73 H73 108.0 . . ?
C83 C73 H73 108.0 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C65 C55 Si15 107.17(16) . . ?
C65 C55 H55A 110.3 . . ?
Si15 C55 H55A 110.3 . . ?
C65 C55 H55B 110.3 . . ?
Si15 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
C55 C65 Si25 108.46(17) . . ?
C55 C65 H65A 110.0 . . ?
Si25 C65 H65A 110.0 . . ?
C55 C65 H65B 110.0 . . ?
Si25 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
Si15 C25 H25A 109.5 . . ?
Si15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si15 C15 H15A 109.5 . . ?
Si15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si15 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si25 C45 H45A 109.5 . . ?
Si25 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si25 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si25 C35 H35A 109.5 . . ?
Si25 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si25 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si14 C14 Fe1 123.88(13) . . ?
Si14 C14 H14A 106.4 . . ?
Fe1 C14 H14A 106.4 . . ?
Si14 C14 H14B 106.4 . . ?
Fe1 C14 H14B 106.4 . . ?
H14A C14 H14B 106.4 . . ?
Si14 C34 H34A 109.5 . . ?
Si14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si14 C44 H44A 109.5 . . ?
Si14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si14 C24 H24A 109.5 . . ?
Si14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
N21 Fe1 N1 N2 -130.3(5) . . . . ?
C14 Fe1 N1 N2 -4.4(5) . . . . ?
N11 Fe1 N1 N2 125.2(5) . . . . ?
Fe1 N1 N2 Si25 -89.7(5) . . . . ?
Fe1 N1 N2 Si15 80.5(5) . . . . ?
C35 Si25 N2 N1 54.0(2) . . . . ?
C45 Si25 N2 N1 -69.2(2) . . . . ?
C65 Si25 N2 N1 172.73(18) . . . . ?
C35 Si25 N2 Si15 -117.00(15) . . . . ?
C45 Si25 N2 Si15 119.86(15) . . . . ?
C65 Si25 N2 Si15 1.75(14) . . . . ?
C25 Si15 N2 N1 44.5(2) . . . . ?
C15 Si15 N2 N1 -79.3(2) . . . . ?
C55 Si15 N2 N1 166.73(19) . . . . ?
C25 Si15 N2 Si25 -144.78(14) . . . . ?
C15 Si15 N2 Si25 91.46(14) . . . . ?
C55 Si15 N2 Si25 -22.54(14) . . . . ?
C12 N11 C21 C31 166.1(2) . . . . ?
Fe1 N11 C21 C31 -8.9(3) . . . . ?
C12 N11 C21 C11 -11.2(3) . . . . ?
Fe1 N11 C21 C11 173.76(17) . . . . ?
N11 C21 C31 C41 -16.6(4) . . . . ?
C11 C21 C31 C41 160.9(3) . . . . ?
C13 N21 C41 C31 -165.6(2) . . . . ?
Fe1 N21 C41 C31 16.1(3) . . . . ?
C13 N21 C41 C51 13.6(3) . . . . ?
Fe1 N21 C41 C51 -164.73(17) . . . . ?
C21 C31 C41 N21 12.6(4) . . . . ?
C21 C31 C41 C51 -166.7(2) . . . . ?
C21 N11 C12 C62 -75.0(3) . . . . ?
Fe1 N11 C12 C62 100.0(2) . . . . ?
C21 N11 C12 C22 107.3(3) . . . . ?
Fe1 N11 C12 C22 -77.8(2) . . . . ?
C22 C12 C62 C52 0.3(3) . . . . ?
N11 C12 C62 C52 -177.4(2) . . . . ?
C22 C12 C62 C102 179.5(2) . . . . ?
N11 C12 C62 C102 1.8(3) . . . . ?
C12 C62 C52 C42 0.6(4) . . . . ?
C102 C62 C52 C42 -178.6(2) . . . . ?
C62 C52 C42 C32 -1.1(4) . . . . ?
C52 C42 C32 C22 0.7(4) . . . . ?
C42 C32 C22 C12 0.2(3) . . . . ?
C42 C32 C22 C72 -177.4(2) . . . . ?
C62 C12 C22 C32 -0.7(3) . . . . ?
N11 C12 C22 C32 177.0(2) . . . . ?
C62 C12 C22 C72 176.9(2) . . . . ?
N11 C12 C22 C72 -5.4(3) . . . . ?
C52 C62 C102 C112 67.8(3) . . . . ?
C12 C62 C102 C112 -111.4(3) . . . . ?
C52 C62 C102 C122 -54.5(3) . . . . ?
C12 C62 C102 C122 126.3(3) . . . . ?
C32 C22 C72 C82 -26.2(3) . . . . ?
C12 C22 C72 C82 156.2(2) . . . . ?
C32 C22 C72 C92 97.1(3) . . . . ?
C12 C22 C72 C92 -80.5(3) . . . . ?
C41 N21 C13 C23 -91.8(3) . . . . ?
Fe1 N21 C13 C23 86.5(2) . . . . ?
C41 N21 C13 C63 89.1(3) . . . . ?
Fe1 N21 C13 C63 -92.6(2) . . . . ?
C23 C13 C63 C53 5.1(4) . . . . ?
N21 C13 C63 C53 -175.8(2) . . . . ?
C23 C13 C63 C103 -174.3(2) . . . . ?
N21 C13 C63 C103 4.8(3) . . . . ?
C13 C63 C53 C43 -1.5(4) . . . . ?
C103 C63 C53 C43 177.9(2) . . . . ?
C63 C53 C43 C33 -2.1(4) . . . . ?
C53 C43 C33 C23 2.2(4) . . . . ?
C43 C33 C23 C13 1.3(4) . . . . ?
C43 C33 C23 C73 -176.1(2) . . . . ?
C63 C13 C23 C33 -5.0(4) . . . . ?
N21 C13 C23 C33 175.9(2) . . . . ?
C63 C13 C23 C73 172.2(2) . . . . ?
N21 C13 C23 C73 -6.9(4) . . . . ?
C53 C63 C103 C123 89.1(3) . . . . ?
C13 C63 C103 C123 -91.5(3) . . . . ?
C53 C63 C103 C113 -34.9(3) . . . . ?
C13 C63 C103 C113 144.5(2) . . . . ?
C33 C23 C73 C93 -62.3(3) . . . . ?
C13 C23 C73 C93 120.5(3) . . . . ?
C33 C23 C73 C83 61.0(3) . . . . ?
C13 C23 C73 C83 -116.2(3) . . . . ?
N2 Si15 C55 C65 39.59(18) . . . . ?
C25 Si15 C55 C65 158.39(17) . . . . ?
C15 Si15 C55 C65 -72.1(2) . . . . ?
Si15 C55 C65 Si25 -42.7(2) . . . . ?
N2 Si25 C65 C55 25.65(19) . . . . ?
C35 Si25 C65 C55 140.07(19) . . . . ?
C45 Si25 C65 C55 -91.3(2) . . . . ?
C44 Si14 C14 Fe1 -1.2(2) . . . . ?
C24 Si14 C14 Fe1 120.00(16) . . . . ?
C34 Si14 C14 Fe1 -123.55(17) . . . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_007a-22067
_database_code_depnum_ccdc_archive 'CCDC 2226341'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H57 Fe N3 Si2'
_chemical_formula_sum            'C35 H57 Fe N3 Si2'
_chemical_formula_weight         631.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.11510(10)
_cell_length_b                   17.6923(2)
_cell_length_c                   20.5843(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3683.75(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    56632
_cell_measurement_theta_min      2.4280
_cell_measurement_theta_max      66.5610

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.087
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            107553
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         5.000
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_full        66.583
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3248
_reflns_number_gt                2998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. Carbon 4 was disordered over two, equally 
occupied positions. No addition restraints or constraints were needed for the 
disordered model to converge.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+4.0656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3248
_refine_ls_number_parameters     203
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.67213(3) 0.7500 0.01974(18) Uani 1 2 d S T P . .
Si1 Si 0.41186(9) 0.83700(4) 0.80536(5) 0.0438(3) Uani 1 1 d . . . . .
N11 N 0.47241(19) 0.59590(11) 0.68037(10) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.4311(3) 0.46832(14) 0.63629(12) 0.0288(6) Uani 1 1 d . . . . .
H11A H 0.3529 0.4880 0.6138 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4113 0.4183 0.6542 0.043 Uiso 1 1 calc R U . . .
H11C H 0.5047 0.4643 0.6055 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4687(2) 0.52139(13) 0.69083(11) 0.0214(5) Uani 1 1 d . . . . .
C31 C 0.5000 0.48772(19) 0.7500 0.0227(7) Uani 1 2 d S T P . .
H31 H 0.5000 0.4340 0.7500 0.027 Uiso 1 2 calc R U P . .
C12 C 0.4521(2) 0.62212(12) 0.61522(11) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.3329(2) 0.65856(13) 0.59955(12) 0.0261(5) Uani 1 1 d . . . . .
C32 C 0.3153(3) 0.68290(14) 0.53570(12) 0.0297(6) Uani 1 1 d . . . . .
H32 H 0.2345 0.7065 0.5237 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4125(3) 0.67335(14) 0.48980(13) 0.0313(6) Uani 1 1 d . . . . .
H42 H 0.3982 0.6898 0.4464 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5312(3) 0.63988(13) 0.50654(12) 0.0281(6) Uani 1 1 d . . . . .
H52 H 0.5987 0.6350 0.4747 0.034 Uiso 1 1 calc R U . . .
C62 C 0.5536(2) 0.61332(13) 0.56893(11) 0.0236(5) Uani 1 1 d . . . . .
C72 C 0.2268(3) 0.67029(14) 0.65080(14) 0.0321(6) Uani 1 1 d . . . . .
H72 H 0.2732 0.6833 0.6922 0.039 Uiso 1 1 calc R U . . .
C82 C 0.1334(3) 0.73512(17) 0.63579(15) 0.0416(7) Uani 1 1 d . . . . .
H82A H 0.1847 0.7810 0.6271 0.062 Uiso 1 1 calc R U . . .
H82B H 0.0750 0.7437 0.6731 0.062 Uiso 1 1 calc R U . . .
H82C H 0.0801 0.7225 0.5975 0.062 Uiso 1 1 calc R U . . .
C92 C 0.1490(3) 0.59852(18) 0.66326(18) 0.0486(8) Uani 1 1 d . . . . .
H92A H 0.1098 0.5808 0.6225 0.073 Uiso 1 1 calc R U . . .
H92B H 0.0786 0.6088 0.6948 0.073 Uiso 1 1 calc R U . . .
H92C H 0.2082 0.5596 0.6806 0.073 Uiso 1 1 calc R U . . .
C102 C 0.6867(2) 0.57924(14) 0.58728(13) 0.0284(6) Uani 1 1 d . . . . .
H102 H 0.6712 0.5449 0.6251 0.034 Uiso 1 1 calc R U . . .
C112 C 0.7793(3) 0.6405(2) 0.6097(2) 0.0653(11) Uani 1 1 d . . . . .
H11D H 0.7998 0.6741 0.5732 0.098 Uiso 1 1 calc R U . . .
H11E H 0.8611 0.6176 0.6260 0.098 Uiso 1 1 calc R U . . .
H11F H 0.7373 0.6696 0.6446 0.098 Uiso 1 1 calc R U . . .
C122 C 0.7483(3) 0.53169(18) 0.53352(15) 0.0455(7) Uani 1 1 d . . . . .
H12A H 0.6838 0.4944 0.5182 0.068 Uiso 1 1 calc R U . . .
H12B H 0.8265 0.5056 0.5504 0.068 Uiso 1 1 calc R U . . .
H12C H 0.7741 0.5645 0.4974 0.068 Uiso 1 1 calc R U . . .
N1 N 0.5000 0.7797(2) 0.7500 0.0434(10) Uani 1 2 d S T P A .
C24 C 0.4538(4) 0.8250(2) 0.89230(19) 0.0567(9) Uani 1 1 d . . . . .
H24A H 0.4322 0.7735 0.9060 0.085 Uiso 1 1 calc R U . . .
H24B H 0.4029 0.8612 0.9183 0.085 Uiso 1 1 calc R U . . .
H24C H 0.5485 0.8342 0.8986 0.085 Uiso 1 1 calc R U . . .
C34 C 0.2306(4) 0.8264(2) 0.79633(18) 0.0636(11) Uani 1 1 d . . . . .
H34A H 0.2052 0.8379 0.7515 0.095 Uiso 1 1 calc R U . . .
H34B H 0.1856 0.8613 0.8259 0.095 Uiso 1 1 calc R U . . .
H34C H 0.2052 0.7743 0.8068 0.095 Uiso 1 1 calc R U . . .
C4A C 0.4327(12) 0.9349(6) 0.7679(6) 0.057(3) Uani 0.5 1 d . U P A 1
H4AA H 0.3600 0.9453 0.7369 0.069 Uiso 0.5 1 calc R U P A 1
H4AB H 0.4316 0.9741 0.8021 0.069 Uiso 0.5 1 calc R U P A 1
C4B C 0.4902(10) 0.9313(5) 0.7875(5) 0.043(2) Uani 0.5 1 d . U P A 2
H4BA H 0.4317 0.9732 0.8011 0.052 Uiso 0.5 1 calc R U P A 2
H4BB H 0.5761 0.9363 0.8102 0.052 Uiso 0.5 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 1.903(4) . ?
Fe1 N11 1.988(2) . ?
Fe1 N11 1.988(2) 3_656 ?
Si1 N1 1.767(2) . ?
Si1 C24 1.851(4) . ?
Si1 C34 1.852(4) . ?
Si1 C4B 1.883(9) . ?
Si1 C4A 1.907(11) . ?
N11 C21 1.336(3) . ?
N11 C12 1.434(3) . ?
C11 C21 1.512(3) . ?
C21 C31 1.392(3) . ?
C31 C21 1.393(3) 3_656 ?
C12 C22 1.405(3) . ?
C12 C62 1.409(3) . ?
C22 C32 1.395(4) . ?
C22 C72 1.519(4) . ?
C32 C42 1.374(4) . ?
C42 C52 1.382(4) . ?
C52 C62 1.386(3) . ?
C62 C102 1.523(3) . ?
C72 C92 1.516(4) . ?
C72 C82 1.518(4) . ?
C102 C112 1.505(4) . ?
C102 C122 1.523(4) . ?
N1 Si1 1.767(2) 3_656 ?
C4A C4A 1.55(2) 3_656 ?
C4B C4B 1.557(19) 3_656 ?

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 N11 132.73(6) . . ?
N1 Fe1 N11 132.73(6) . 3_656 ?
N11 Fe1 N11 94.54(11) . 3_656 ?
N1 Si1 C24 116.25(13) . . ?
N1 Si1 C34 112.11(14) . . ?
C24 Si1 C34 108.19(17) . . ?
N1 Si1 C4B 99.8(3) . . ?
C24 Si1 C4B 101.1(3) . . ?
C34 Si1 C4B 119.2(3) . . ?
N1 Si1 C4A 101.8(4) . . ?
C24 Si1 C4A 118.0(4) . . ?
C34 Si1 C4A 99.3(4) . . ?
C21 N11 C12 117.76(19) . . ?
C21 N11 Fe1 123.87(16) . . ?
C12 N11 Fe1 118.35(14) . . ?
N11 C21 C31 123.8(2) . . ?
N11 C21 C11 120.0(2) . . ?
C31 C21 C11 116.2(2) . . ?
C21 C31 C21 129.3(3) . 3_656 ?
C22 C12 C62 121.4(2) . . ?
C22 C12 N11 119.1(2) . . ?
C62 C12 N11 119.5(2) . . ?
C32 C22 C12 117.9(2) . . ?
C32 C22 C72 121.5(2) . . ?
C12 C22 C72 120.6(2) . . ?
C42 C32 C22 121.2(2) . . ?
C32 C42 C52 120.2(2) . . ?
C42 C52 C62 121.2(2) . . ?
C52 C62 C12 118.0(2) . . ?
C52 C62 C102 120.6(2) . . ?
C12 C62 C102 121.3(2) . . ?
C92 C72 C82 110.1(2) . . ?
C92 C72 C22 111.7(2) . . ?
C82 C72 C22 113.7(2) . . ?
C112 C102 C62 110.0(2) . . ?
C112 C102 C122 111.5(3) . . ?
C62 C102 C122 113.6(2) . . ?
Si1 N1 Si1 109.97(19) 3_656 . ?
Si1 N1 Fe1 125.01(10) 3_656 . ?
Si1 N1 Fe1 125.01(10) . . ?
C4A C4A Si1 106.8(5) 3_656 . ?
C4B C4B Si1 104.3(4) 3_656 . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_007a-21112
_database_code_depnum_ccdc_archive 'CCDC 2226339'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C36 H48 Fe N2, C20 H40 K O8'
_chemical_formula_sum            'C56 H88 Fe K N2 O8'
_chemical_formula_weight         1012.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0503(6)
_cell_length_b                   13.4395(6)
_cell_length_c                   20.4096(7)
_cell_angle_alpha                83.732(3)
_cell_angle_beta                 71.934(4)
_cell_angle_gamma                66.707(4)
_cell_volume                     3125.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    34589
_cell_measurement_theta_min      2.1600
_cell_measurement_theta_max      66.6690

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.897
_shelx_estimated_absorpt_T_min   0.595
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            112250
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         66.559
_diffrn_reflns_theta_full        66.559
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10888
_reflns_number_gt                8540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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. 
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 

One THF coordinated to the 18-crown-6 is disordered over two positions. The
disordered, chemically equivalent C-C distances were restrained to be similar.
The disordered thermal parameters were also restrained to be similar. The site
occupancies were freely refined and converged near populations of 0.75/0.25. 

The program SQUEEZE (see A.L.Spek, J. Appl. Cryst. 2015, C71, 9-18) 
was used to compensate for the contribution of disordered 
solvents contained in voids within the crystal lattice from the diffraction 
intensities. This procedure was applied to the data file and the submitted 
model is based on the solvent removed data. The total electron density 
found in the voids was 95 e/A³.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1219P)²+3.0830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10888
_refine_ls_number_parameters     645
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1986
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.71537(5) 0.55917(4) 0.25503(3) 0.03704(18) Uani 1 1 d . . . . .
N11 N 0.7476(3) 0.6625(2) 0.29513(15) 0.0365(7) Uani 1 1 d . . . . .
N21 N 0.5979(3) 0.6589(2) 0.21632(15) 0.0377(7) Uani 1 1 d . . . . .
C11 C 0.7181(4) 0.8456(3) 0.32924(19) 0.0429(9) Uani 1 1 d . . . . .
H11A H 0.7060 0.8275 0.3781 0.064 Uiso 1 1 calc R U . . .
H11B H 0.6675 0.9211 0.3248 0.064 Uiso 1 1 calc R U . . .
H11C H 0.7998 0.8361 0.3077 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6887(3) 0.7719(3) 0.29384(17) 0.0354(8) Uani 1 1 d . . . . .
C31 C 0.6028(3) 0.8178(3) 0.26013(18) 0.0390(8) Uani 1 1 d . . . . .
H31 H 0.5679 0.8947 0.2623 0.047 Uiso 1 1 calc R U . . .
C41 C 0.5594(3) 0.7683(3) 0.22337(19) 0.0400(8) Uani 1 1 d . . . . .
C51 C 0.4683(4) 0.8409(3) 0.1898(2) 0.0593(12) Uani 1 1 d . . . . .
H51A H 0.5009 0.8329 0.1396 0.089 Uiso 1 1 calc R U . . .
H51B H 0.4446 0.9164 0.2032 0.089 Uiso 1 1 calc R U . . .
H51C H 0.4003 0.8206 0.2048 0.089 Uiso 1 1 calc R U . . .
C12 C 0.8429(3) 0.6203(3) 0.32417(18) 0.0376(8) Uani 1 1 d . . . . .
C72 C 0.8232(3) 0.5912(3) 0.39452(19) 0.0391(8) Uani 1 1 d . . . . .
C32 C 0.9197(4) 0.5395(3) 0.4191(2) 0.0447(9) Uani 1 1 d . . . . .
H32 H 0.9080 0.5186 0.4660 0.054 Uiso 1 1 calc R U . . .
C42 C 1.0320(4) 0.5179(3) 0.3767(2) 0.0509(10) Uani 1 1 d . . . . .
H42 H 1.0966 0.4828 0.3944 0.061 Uiso 1 1 calc R U . . .
C52 C 1.0497(4) 0.5476(4) 0.3087(2) 0.0546(11) Uani 1 1 d . . . . .
H52 H 1.1270 0.5325 0.2797 0.065 Uiso 1 1 calc R U . . .
C62 C 0.9564(4) 0.5994(4) 0.2816(2) 0.0496(10) Uani 1 1 d . . . . .
C82 C 0.7013(4) 0.6125(3) 0.44121(19) 0.0433(9) Uani 1 1 d . . . . .
H82 H 0.6457 0.6660 0.4178 0.052 Uiso 1 1 calc R U . . .
C102 C 0.6784(4) 0.6620(4) 0.5109(2) 0.0551(11) Uani 1 1 d . . . . .
H10A H 0.7289 0.6098 0.5363 0.083 Uiso 1 1 calc R U . . .
H10B H 0.5965 0.6798 0.5376 0.083 Uiso 1 1 calc R U . . .
H10C H 0.6950 0.7280 0.5036 0.083 Uiso 1 1 calc R U . . .
C92 C 0.6757(4) 0.5085(4) 0.4511(2) 0.0547(11) Uani 1 1 d . . . . .
H92A H 0.6846 0.4815 0.4062 0.082 Uiso 1 1 calc R U . . .
H92B H 0.5958 0.5246 0.4807 0.082 Uiso 1 1 calc R U . . .
H92C H 0.7306 0.4534 0.4727 0.082 Uiso 1 1 calc R U . . .
C112 C 0.9799(4) 0.6312(5) 0.2058(2) 0.0630(13) Uani 1 1 d . . . . .
H112 H 0.9028 0.6751 0.1977 0.076 Uiso 1 1 calc R U . . .
C132 C 1.0530(4) 0.6997(4) 0.1858(2) 0.0648(12) Uani 1 1 d . . . . .
H13A H 1.0179 0.7619 0.2176 0.097 Uiso 1 1 calc R U . . .
H13B H 1.0563 0.7254 0.1387 0.097 Uiso 1 1 calc R U . . .
H13C H 1.1322 0.6560 0.1883 0.097 Uiso 1 1 calc R U . . .
C122 C 1.0379(7) 0.5299(7) 0.1587(3) 0.121(3) Uani 1 1 d . . . . .
H12A H 1.1113 0.4826 0.1679 0.182 Uiso 1 1 calc R U . . .
H12B H 1.0539 0.5519 0.1104 0.182 Uiso 1 1 calc R U . . .
H12C H 0.9856 0.4908 0.1678 0.182 Uiso 1 1 calc R U . . .
C13 C 0.5427(3) 0.6143(3) 0.18343(18) 0.0374(8) Uani 1 1 d . . . . .
C23 C 0.4431(3) 0.5944(3) 0.22276(19) 0.0415(8) Uani 1 1 d . . . . .
C33 C 0.3992(4) 0.5393(3) 0.1915(2) 0.0481(9) Uani 1 1 d . . . . .
H33 H 0.3328 0.5244 0.2177 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4504(4) 0.5060(3) 0.1230(2) 0.0483(10) Uani 1 1 d . . . . .
H43 H 0.4203 0.4672 0.1029 0.058 Uiso 1 1 calc R U . . .
C53 C 0.5451(4) 0.5291(3) 0.0844(2) 0.0454(9) Uani 1 1 d . . . . .
H53 H 0.5790 0.5070 0.0373 0.054 Uiso 1 1 calc R U . . .
C63 C 0.5925(3) 0.5844(3) 0.11270(19) 0.0403(8) Uani 1 1 d . . . . .
C73 C 0.3852(4) 0.6289(3) 0.2975(2) 0.0476(9) Uani 1 1 d . . . . .
H73 H 0.4246 0.6726 0.3085 0.057 Uiso 1 1 calc R U . . .
C93 C 0.2560(4) 0.7027(4) 0.3103(3) 0.0696(14) Uani 1 1 d . . . . .
H93A H 0.2482 0.7594 0.2755 0.104 Uiso 1 1 calc R U . . .
H93B H 0.2252 0.7360 0.3563 0.104 Uiso 1 1 calc R U . . .
H93C H 0.2120 0.6596 0.3072 0.104 Uiso 1 1 calc R U . . .
C83 C 0.4018(5) 0.5328(4) 0.3445(2) 0.0720(14) Uani 1 1 d . . . . .
H83A H 0.3702 0.4846 0.3324 0.108 Uiso 1 1 calc R U . . .
H83B H 0.3608 0.5579 0.3924 0.108 Uiso 1 1 calc R U . . .
H83C H 0.4852 0.4935 0.3393 0.108 Uiso 1 1 calc R U . . .
C103 C 0.6965(4) 0.6091(3) 0.06847(19) 0.0427(9) Uani 1 1 d . . . . .
H103 H 0.7046 0.6638 0.0940 0.051 Uiso 1 1 calc R U . . .
C123 C 0.6802(5) 0.6579(4) -0.0005(2) 0.0639(12) Uani 1 1 d . . . . .
H12D H 0.6727 0.6057 -0.0268 0.096 Uiso 1 1 calc R U . . .
H12E H 0.7480 0.6750 -0.0266 0.096 Uiso 1 1 calc R U . . .
H12F H 0.6096 0.7243 0.0076 0.096 Uiso 1 1 calc R U . . .
C113 C 0.8096(4) 0.5087(3) 0.0558(2) 0.0534(10) Uani 1 1 d . . . . .
H11D H 0.8236 0.4812 0.1000 0.080 Uiso 1 1 calc R U . . .
H11E H 0.8747 0.5278 0.0271 0.080 Uiso 1 1 calc R U . . .
H11F H 0.8031 0.4528 0.0322 0.080 Uiso 1 1 calc R U . . .
C2 C 0.8012(4) 0.3930(3) 0.2532(2) 0.0488(10) Uani 1 1 d . . . . .
H2A H 0.8588 0.3709 0.2073 0.059 Uiso 1 1 calc R U . . .
H2B H 0.8452 0.3738 0.2876 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7276(4) 0.3293(3) 0.2674(2) 0.0451(9) Uani 1 1 d . . . . .
C35 C 0.7082(4) 0.2708(3) 0.3284(2) 0.0566(11) Uani 1 1 d . . . . .
H35 H 0.7450 0.2713 0.3619 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6376(5) 0.2133(4) 0.3411(2) 0.0673(14) Uani 1 1 d . . . . .
H36 H 0.6275 0.1742 0.3828 0.081 Uiso 1 1 calc R U . . .
C37 C 0.5810(5) 0.2112(4) 0.2945(3) 0.0682(13) Uani 1 1 d . . . . .
H37 H 0.5307 0.1726 0.3042 0.082 Uiso 1 1 calc R U . . .
C38 C 0.5991(4) 0.2662(4) 0.2338(3) 0.0622(12) Uani 1 1 d . . . . .
H38 H 0.5621 0.2644 0.2008 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6708(4) 0.3244(3) 0.2201(2) 0.0488(10) Uani 1 1 d . . . . .
H39 H 0.6817 0.3618 0.1778 0.059 Uiso 1 1 calc R U . . .
K1 K 1.0000 0.0000 0.0000 0.0556(4) Uani 1 2 d S . P A .
O10 O 0.9130(3) 0.0949(2) 0.12831(13) 0.0505(7) Uani 1 1 d . . . . .
O20 O 1.0866(3) 0.1488(2) 0.02986(13) 0.0523(7) Uani 1 1 d . . . . .
O30 O 1.1372(3) 0.0824(2) -0.10670(14) 0.0564(8) Uani 1 1 d . . . . .
O40 O 1.1694(4) -0.1601(4) 0.0312(2) 0.0974(10) Uani 1 1 d D U . . .
C10 C 0.8661(4) 0.0358(4) 0.1834(2) 0.0539(11) Uani 1 1 d . . . . .
H10D H 0.8197 0.0834 0.2247 0.065 Uiso 1 1 calc R U . . .
H10E H 0.9303 -0.0258 0.1954 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9800(4) 0.1435(3) 0.1466(2) 0.0496(10) Uani 1 1 d . . . . .
H20A H 1.0517 0.0868 0.1541 0.060 Uiso 1 1 calc R U . . .
H20B H 0.9341 0.1868 0.1897 0.060 Uiso 1 1 calc R U . . .
C30 C 1.0113(4) 0.2149(3) 0.0890(2) 0.0511(10) Uani 1 1 d . . . . .
H30A H 0.9398 0.2677 0.0788 0.061 Uiso 1 1 calc R U . . .
H30B H 1.0508 0.2556 0.1022 0.061 Uiso 1 1 calc R U . . .
C40 C 1.1140(5) 0.2121(4) -0.0287(2) 0.0653(14) Uani 1 1 d . . . . .
H40A H 1.1493 0.2593 -0.0184 0.078 Uiso 1 1 calc R U . . .
H40B H 1.0422 0.2585 -0.0411 0.078 Uiso 1 1 calc R U . . .
C50 C 1.1986(5) 0.1356(5) -0.0874(2) 0.0706(15) Uani 1 1 d . . . . .
H50A H 1.2292 0.1761 -0.1268 0.085 Uiso 1 1 calc R U . . .
H50B H 1.2650 0.0820 -0.0727 0.085 Uiso 1 1 calc R U . . .
C60 C 1.2100(4) 0.0056(4) -0.1615(2) 0.0594(12) Uani 1 1 d . . . . .
H60A H 1.2702 -0.0551 -0.1457 0.071 Uiso 1 1 calc R U . . .
H60B H 1.2496 0.0405 -0.2007 0.071 Uiso 1 1 calc R U . . .
C64B C 1.2374(18) -0.1760(19) 0.0831(9) 0.0953(13) Uani 0.338(11) 1 d D U P A 1
H64A H 1.1897 -0.1327 0.1260 0.114 Uiso 0.338(11) 1 calc R U P A 1
H64B H 1.2755 -0.2531 0.0940 0.114 Uiso 0.338(11) 1 calc R U P A 1
C90 C 1.3407(9) -0.2008(10) 0.0600(5) 0.0958(13) Uani 0.662(11) 1 d D U P A 2
H90A H 1.3523 -0.2626 0.0918 0.115 Uiso 0.662(11) 1 calc R U P A 2
H90B H 1.3912 -0.1628 0.0616 0.115 Uiso 0.662(11) 1 calc R U P A 2
C80 C 1.3667(6) -0.2406(6) -0.0181(4) 0.0985(12) Uani 1 1 d D U . . .
H80C H 1.3817 -0.1865 -0.0527 0.118 Uiso 0.662(11) 1 calc R U P A 2
H80D H 1.4327 -0.3115 -0.0299 0.118 Uiso 0.662(11) 1 calc R U P A 2
H80A H 1.4039 -0.2245 -0.0660 0.118 Uiso 0.338(11) 1 calc R U P A 1
H80B H 1.4214 -0.3074 -0.0030 0.118 Uiso 0.338(11) 1 calc R U P A 1
C70 C 1.2607(6) -0.2479(5) -0.0113(4) 0.0945(12) Uani 1 1 d . U . . .
H70A H 1.2603 -0.3177 0.0099 0.113 Uiso 1 1 calc R U . . .
H70B H 1.2488 -0.2446 -0.0572 0.113 Uiso 1 1 calc R U . . .
K2 K 0.0000 1.0000 0.5000 0.0436(3) Uani 1 2 d S . P . .
O50 O 0.0195(3) 0.9157(2) 0.62785(13) 0.0477(7) Uani 1 1 d . . . . .
O60 O -0.0483(3) 0.8119(2) 0.54668(14) 0.0486(7) Uani 1 1 d . . . . .
O70 O -0.0191(2) 0.8750(2) 0.40994(13) 0.0445(6) Uani 1 1 d . . . . .
O80 O 0.2303(3) 0.8951(3) 0.44292(18) 0.0717(9) Uani 1 1 d . . . . .
C110 C -0.0160(5) 0.9991(4) 0.6763(2) 0.0584(12) Uani 1 1 d . . . . .
H11G H -0.0018 0.9673 0.7203 0.070 Uiso 1 1 calc R U . . .
H11H H -0.1005 1.0427 0.6854 0.070 Uiso 1 1 calc R U . . .
C120 C -0.0324(5) 0.8393(3) 0.6550(2) 0.0564(11) Uani 1 1 d . . . . .
H12G H -0.1183 0.8767 0.6711 0.068 Uiso 1 1 calc R U . . .
H12H H -0.0053 0.8024 0.6947 0.068 Uiso 1 1 calc R U . . .
C130 C 0.0009(5) 0.7577(3) 0.5999(2) 0.0597(12) Uani 1 1 d . . . . .
H13D H 0.0869 0.7237 0.5814 0.072 Uiso 1 1 calc R U . . .
H13E H -0.0288 0.7001 0.6192 0.072 Uiso 1 1 calc R U . . .
C140 C -0.0252(4) 0.7389(3) 0.4928(2) 0.0521(11) Uani 1 1 d . . . . .
H14A H -0.0603 0.6847 0.5115 0.063 Uiso 1 1 calc R U . . .
H14B H 0.0600 0.7000 0.4732 0.063 Uiso 1 1 calc R U . . .
C150 C -0.0764(4) 0.8026(3) 0.4380(2) 0.0476(10) Uani 1 1 d . . . . .
H15A H -0.0651 0.7533 0.4015 0.057 Uiso 1 1 calc R U . . .
H15B H -0.1611 0.8438 0.4579 0.057 Uiso 1 1 calc R U . . .
C160 C -0.0518(5) 0.9299(4) 0.3518(2) 0.0571(11) Uani 1 1 d . . . . .
H16A H -0.1365 0.9746 0.3653 0.069 Uiso 1 1 calc R U . . .
H16B H -0.0351 0.8768 0.3161 0.069 Uiso 1 1 calc R U . . .
C200 C 0.3133(6) 0.9366(6) 0.4029(4) 0.102(2) Uani 1 1 d . . . . .
H20C H 0.2807 1.0168 0.4016 0.122 Uiso 1 1 calc R U . . .
H20D H 0.3493 0.9061 0.3555 0.122 Uiso 1 1 calc R U . . .
C190 C 0.4051(6) 0.8889(8) 0.4510(5) 0.135(3) Uani 1 1 d . . . . .
H19A H 0.4847 0.8854 0.4259 0.162 Uiso 1 1 calc R U . . .
H19B H 0.3756 0.9290 0.4952 0.162 Uiso 1 1 calc R U . . .
C180 C 0.3963(7) 0.7739(8) 0.4598(4) 0.122(3) Uani 1 1 d . . . . .
H18A H 0.4375 0.7307 0.4164 0.147 Uiso 1 1 calc R U . . .
H18B H 0.4284 0.7327 0.4970 0.147 Uiso 1 1 calc R U . . .
C170 C 0.2720(7) 0.8025(7) 0.4778(4) 0.117(3) Uani 1 1 d . . . . .
H17A H 0.2548 0.7440 0.4638 0.141 Uiso 1 1 calc R U . . .
H17B H 0.2360 0.8152 0.5281 0.141 Uiso 1 1 calc R U . . .
C100 C 1.2184(8) -0.1271(10) 0.0768(6) 0.0946(13) Uani 0.662(11) 1 d D U P A 2
H10F H 1.2115 -0.0511 0.0684 0.114 Uiso 0.662(11) 1 calc R U P A 2
H10G H 1.1773 -0.1338 0.1258 0.114 Uiso 0.662(11) 1 calc R U P A 2
C65A C 1.3194(18) -0.1316(16) 0.0377(9) 0.0956(13) Uani 0.338(11) 1 d D U P A 1
H65A H 1.3794 -0.1311 0.0575 0.115 Uiso 0.338(11) 1 calc R U P A 1
H65B H 1.2817 -0.0602 0.0185 0.115 Uiso 0.338(11) 1 calc R U P A 1


_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 N21 1.914(3) . ?
Fe1 N11 1.923(3) . ?
Fe1 C2 2.064(4) . ?
N11 C21 1.366(5) . ?
N11 C12 1.430(4) . ?
N21 C41 1.361(5) . ?
N21 C13 1.435(4) . ?
C11 C21 1.509(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.396(5) . ?
C31 C41 1.413(5) . ?
C31 H31 0.9500 . ?
C41 C51 1.508(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C62 1.398(6) . ?
C12 C72 1.417(5) . ?
C72 C32 1.394(5) . ?
C72 C82 1.510(6) . ?
C32 C42 1.384(6) . ?
C32 H32 0.9500 . ?
C42 C52 1.375(6) . ?
C42 H42 0.9500 . ?
C52 C62 1.392(6) . ?
C52 H52 0.9500 . ?
C62 C112 1.527(6) . ?
C82 C102 1.531(5) . ?
C82 C92 1.539(5) . ?
C82 H82 1.0000 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C112 C132 1.515(7) . ?
C112 C122 1.539(8) . ?
C112 H112 1.0000 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C23 1.410(5) . ?
C13 C63 1.416(5) . ?
C23 C33 1.396(5) . ?
C23 C73 1.509(5) . ?
C33 C43 1.386(6) . ?
C33 H33 0.9500 . ?
C43 C53 1.375(6) . ?
C43 H43 0.9500 . ?
C53 C63 1.396(5) . ?
C53 H53 0.9500 . ?
C63 C103 1.516(6) . ?
C73 C83 1.507(7) . ?
C73 C93 1.535(6) . ?
C73 H73 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C103 C123 1.527(5) . ?
C103 C113 1.526(6) . ?
C103 H103 1.0000 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C2 C34 1.471(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C34 C39 1.407(6) . ?
C34 C35 1.408(6) . ?
C35 C36 1.372(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
K1 O40 2.595(4) 2_755 ?
K1 O40 2.595(4) . ?
K1 O10 2.741(2) 2_755 ?
K1 O10 2.741(2) . ?
K1 O30 2.792(3) . ?
K1 O30 2.792(3) 2_755 ?
K1 O20 2.852(3) 2_755 ?
K1 O20 2.852(3) . ?
K1 C100 3.440(10) . ?
K1 C100 3.440(10) 2_755 ?
O10 C10 1.426(5) . ?
O10 C20 1.428(5) . ?
O20 C30 1.421(5) . ?
O20 C40 1.426(5) . ?
O30 C50 1.421(5) . ?
O30 C60 1.426(5) . ?
O40 C70 1.426(7) . ?
O40 C100 1.469(9) . ?
O40 C64B 1.530(14) . ?
C10 C60 1.505(6) 2_755 ?
C10 H10D 0.9900 . ?
C10 H10E 0.9900 . ?
C20 C30 1.495(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 C50 1.503(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C60 C10 1.505(6) 2_755 ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C64B C65A 1.459(18) . ?
C64B H64A 0.9900 . ?
C64B H64B 0.9900 . ?
C90 C100 1.459(12) . ?
C90 C80 1.627(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C80 C70 1.389(9) . ?
C80 C65A 1.741(15) . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
K2 O80 2.686(4) 2_576 ?
K2 O80 2.686(4) . ?
K2 O70 2.749(2) 2_576 ?
K2 O70 2.749(2) . ?
K2 O50 2.774(3) . ?
K2 O50 2.774(3) 2_576 ?
K2 O60 2.839(3) 2_576 ?
K2 O60 2.839(3) . ?
K2 C170 3.415(7) . ?
K2 C170 3.415(7) 2_576 ?
K2 C110 3.538(4) 2_576 ?
K2 C110 3.538(4) . ?
O50 C110 1.414(5) . ?
O50 C120 1.419(5) . ?
O60 C130 1.420(5) . ?
O60 C140 1.435(4) . ?
O70 C160 1.417(5) . ?
O70 C150 1.421(5) . ?
O80 C170 1.364(8) . ?
O80 C200 1.407(7) . ?
C110 C160 1.502(6) 2_576 ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C120 C130 1.497(6) . ?
C120 H12G 0.9900 . ?
C120 H12H 0.9900 . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C140 C150 1.494(6) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C160 C110 1.502(6) 2_576 ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C200 C190 1.671(10) . ?
C200 H20C 0.9900 . ?
C200 H20D 0.9900 . ?
C190 C180 1.582(13) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C180 C170 1.443(10) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?

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
N21 Fe1 N11 98.45(12) . . ?
N21 Fe1 C2 135.22(14) . . ?
N11 Fe1 C2 126.17(15) . . ?
C21 N11 C12 119.6(3) . . ?
C21 N11 Fe1 123.5(2) . . ?
C12 N11 Fe1 116.8(2) . . ?
C41 N21 C13 119.4(3) . . ?
C41 N21 Fe1 123.0(2) . . ?
C13 N21 Fe1 117.4(2) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 121.9(3) . . ?
N11 C21 C11 119.1(3) . . ?
C31 C21 C11 119.0(3) . . ?
C21 C31 C41 130.4(3) . . ?
C21 C31 H31 114.8 . . ?
C41 C31 H31 114.8 . . ?
N21 C41 C31 122.6(3) . . ?
N21 C41 C51 119.4(3) . . ?
C31 C41 C51 117.9(3) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C62 C12 C72 120.3(3) . . ?
C62 C12 N11 119.6(3) . . ?
C72 C12 N11 119.9(3) . . ?
C32 C72 C12 118.2(4) . . ?
C32 C72 C82 120.7(3) . . ?
C12 C72 C82 121.0(3) . . ?
C42 C32 C72 121.4(4) . . ?
C42 C32 H32 119.3 . . ?
C72 C32 H32 119.3 . . ?
C52 C42 C32 119.7(4) . . ?
C52 C42 H42 120.2 . . ?
C32 C42 H42 120.2 . . ?
C42 C52 C62 121.2(4) . . ?
C42 C52 H52 119.4 . . ?
C62 C52 H52 119.4 . . ?
C52 C62 C12 119.2(4) . . ?
C52 C62 C112 119.5(4) . . ?
C12 C62 C112 121.3(4) . . ?
C72 C82 C102 112.8(3) . . ?
C72 C82 C92 110.9(3) . . ?
C102 C82 C92 110.7(3) . . ?
C72 C82 H82 107.4 . . ?
C102 C82 H82 107.4 . . ?
C92 C82 H82 107.4 . . ?
C82 C102 H10A 109.5 . . ?
C82 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C82 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C82 C92 H92A 109.5 . . ?
C82 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C82 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C132 C112 C62 113.4(4) . . ?
C132 C112 C122 109.8(4) . . ?
C62 C112 C122 110.7(5) . . ?
C132 C112 H112 107.6 . . ?
C62 C112 H112 107.6 . . ?
C122 C112 H112 107.6 . . ?
C112 C132 H13A 109.5 . . ?
C112 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C112 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C112 C122 H12A 109.5 . . ?
C112 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C112 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C23 C13 C63 120.3(3) . . ?
C23 C13 N21 119.7(3) . . ?
C63 C13 N21 119.9(3) . . ?
C33 C23 C13 118.5(3) . . ?
C33 C23 C73 119.8(4) . . ?
C13 C23 C73 121.7(3) . . ?
C43 C33 C23 121.3(4) . . ?
C43 C33 H33 119.3 . . ?
C23 C33 H33 119.3 . . ?
C53 C43 C33 119.7(3) . . ?
C53 C43 H43 120.2 . . ?
C33 C43 H43 120.2 . . ?
C43 C53 C63 121.6(4) . . ?
C43 C53 H53 119.2 . . ?
C63 C53 H53 119.2 . . ?
C53 C63 C13 118.4(4) . . ?
C53 C63 C103 120.1(3) . . ?
C13 C63 C103 121.4(3) . . ?
C83 C73 C23 111.6(3) . . ?
C83 C73 C93 112.0(4) . . ?
C23 C73 C93 111.4(3) . . ?
C83 C73 H73 107.2 . . ?
C23 C73 H73 107.2 . . ?
C93 C73 H73 107.2 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C63 C103 C123 112.2(3) . . ?
C63 C103 C113 111.8(3) . . ?
C123 C103 C113 109.5(4) . . ?
C63 C103 H103 107.7 . . ?
C123 C103 H103 107.7 . . ?
C113 C103 H103 107.7 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C103 C113 H11D 109.5 . . ?
C103 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C103 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C34 C2 Fe1 116.2(3) . . ?
C34 C2 H2A 108.2 . . ?
Fe1 C2 H2A 108.2 . . ?
C34 C2 H2B 108.2 . . ?
Fe1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C39 C34 C35 115.9(4) . . ?
C39 C34 C2 121.3(4) . . ?
C35 C34 C2 122.9(4) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 121.3(5) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C37 C38 C39 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C34 121.5(4) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
O40 K1 O40 180.0 2_755 . ?
O40 K1 O10 93.72(11) 2_755 2_755 ?
O40 K1 O10 86.28(11) . 2_755 ?
O40 K1 O10 86.28(11) 2_755 . ?
O40 K1 O10 93.72(11) . . ?
O10 K1 O10 180.0 2_755 . ?
O40 K1 O30 82.73(13) 2_755 . ?
O40 K1 O30 97.27(13) . . ?
O10 K1 O30 61.22(8) 2_755 . ?
O10 K1 O30 118.78(8) . . ?
O40 K1 O30 97.27(13) 2_755 2_755 ?
O40 K1 O30 82.73(13) . 2_755 ?
O10 K1 O30 118.78(8) 2_755 2_755 ?
O10 K1 O30 61.22(8) . 2_755 ?
O30 K1 O30 180.0 . 2_755 ?
O40 K1 O20 89.95(12) 2_755 2_755 ?
O40 K1 O20 90.05(12) . 2_755 ?
O10 K1 O20 60.11(8) 2_755 2_755 ?
O10 K1 O20 119.89(8) . 2_755 ?
O30 K1 O20 120.12(8) . 2_755 ?
O30 K1 O20 59.88(8) 2_755 2_755 ?
O40 K1 O20 90.05(12) 2_755 . ?
O40 K1 O20 89.95(12) . . ?
O10 K1 O20 119.89(8) 2_755 . ?
O10 K1 O20 60.11(8) . . ?
O30 K1 O20 59.88(8) . . ?
O30 K1 O20 120.12(8) 2_755 . ?
O20 K1 O20 180.0 2_755 . ?
O40 K1 C100 156.81(19) 2_755 . ?
O40 K1 C100 23.19(19) . . ?
O10 K1 C100 104.68(16) 2_755 . ?
O10 K1 C100 75.32(16) . . ?
O30 K1 C100 93.7(2) . . ?
O30 K1 C100 86.3(2) 2_755 . ?
O20 K1 C100 111.3(2) 2_755 . ?
O20 K1 C100 68.7(2) . . ?
O40 K1 C100 23.19(19) 2_755 2_755 ?
O40 K1 C100 156.81(19) . 2_755 ?
O10 K1 C100 75.32(16) 2_755 2_755 ?
O10 K1 C100 104.68(16) . 2_755 ?
O30 K1 C100 86.3(2) . 2_755 ?
O30 K1 C100 93.7(2) 2_755 2_755 ?
O20 K1 C100 68.7(2) 2_755 2_755 ?
O20 K1 C100 111.3(2) . 2_755 ?
C100 K1 C100 180.0 . 2_755 ?
C10 O10 C20 112.7(3) . . ?
C10 O10 K1 116.0(2) . . ?
C20 O10 K1 117.1(2) . . ?
C30 O20 C40 111.7(3) . . ?
C30 O20 K1 112.9(2) . . ?
C40 O20 K1 111.4(2) . . ?
C50 O30 C60 112.3(4) . . ?
C50 O30 K1 116.6(2) . . ?
C60 O30 K1 112.5(2) . . ?
C70 O40 C100 108.0(5) . . ?
C70 O40 C64B 92.3(9) . . ?
C70 O40 K1 129.2(4) . . ?
C100 O40 K1 112.7(5) . . ?
C64B O40 K1 134.7(9) . . ?
O10 C10 C60 109.0(3) . 2_755 ?
O10 C10 H10D 109.9 . . ?
C60 C10 H10D 109.9 2_755 . ?
O10 C10 H10E 109.9 . . ?
C60 C10 H10E 109.9 2_755 . ?
H10D C10 H10E 108.3 . . ?
O10 C20 C30 108.2(3) . . ?
O10 C20 H20A 110.1 . . ?
C30 C20 H20A 110.1 . . ?
O10 C20 H20B 110.1 . . ?
C30 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O20 C30 C20 108.5(3) . . ?
O20 C30 H30A 110.0 . . ?
C20 C30 H30A 110.0 . . ?
O20 C30 H30B 110.0 . . ?
C20 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O20 C40 C50 107.9(4) . . ?
O20 C40 H40A 110.1 . . ?
C50 C40 H40A 110.1 . . ?
O20 C40 H40B 110.1 . . ?
C50 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O30 C50 C40 107.4(4) . . ?
O30 C50 H50A 110.2 . . ?
C40 C50 H50A 110.2 . . ?
O30 C50 H50B 110.2 . . ?
C40 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
O30 C60 C10 107.9(4) . 2_755 ?
O30 C60 H60A 110.1 . . ?
C10 C60 H60A 110.1 2_755 . ?
O30 C60 H60B 110.1 . . ?
C10 C60 H60B 110.1 2_755 . ?
H60A C60 H60B 108.4 . . ?
C65A C64B O40 93.7(13) . . ?
C65A C64B H64A 113.0 . . ?
O40 C64B H64A 113.0 . . ?
C65A C64B H64B 113.0 . . ?
O40 C64B H64B 113.0 . . ?
H64A C64B H64B 110.4 . . ?
C100 C90 C80 102.6(7) . . ?
C100 C90 H90A 111.2 . . ?
C80 C90 H90A 111.2 . . ?
C100 C90 H90B 111.2 . . ?
C80 C90 H90B 111.2 . . ?
H90A C90 H90B 109.2 . . ?
C70 C80 C90 98.8(6) . . ?
C70 C80 C65A 99.8(8) . . ?
C70 C80 H80C 112.0 . . ?
C90 C80 H80C 112.0 . . ?
C70 C80 H80D 112.0 . . ?
C90 C80 H80D 112.0 . . ?
H80C C80 H80D 109.7 . . ?
C70 C80 H80A 111.8 . . ?
C65A C80 H80A 111.8 . . ?
C70 C80 H80B 111.8 . . ?
C65A C80 H80B 111.8 . . ?
H80A C80 H80B 109.5 . . ?
C80 C70 O40 108.9(5) . . ?
C80 C70 H70A 109.9 . . ?
O40 C70 H70A 109.9 . . ?
C80 C70 H70B 109.9 . . ?
O40 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O80 K2 O80 180.00(16) 2_576 . ?
O80 K2 O70 83.97(10) 2_576 2_576 ?
O80 K2 O70 96.04(10) . 2_576 ?
O80 K2 O70 96.03(10) 2_576 . ?
O80 K2 O70 83.96(10) . . ?
O70 K2 O70 180.00(11) 2_576 . ?
O80 K2 O50 89.37(10) 2_576 . ?
O80 K2 O50 90.63(10) . . ?
O70 K2 O50 61.73(7) 2_576 . ?
O70 K2 O50 118.27(7) . . ?
O80 K2 O50 90.63(10) 2_576 2_576 ?
O80 K2 O50 89.37(10) . 2_576 ?
O70 K2 O50 118.27(7) 2_576 2_576 ?
O70 K2 O50 61.73(7) . 2_576 ?
O50 K2 O50 180.0 . 2_576 ?
O80 K2 O60 96.04(10) 2_576 2_576 ?
O80 K2 O60 83.96(10) . 2_576 ?
O70 K2 O60 59.67(7) 2_576 2_576 ?
O70 K2 O60 120.33(7) . 2_576 ?
O50 K2 O60 120.06(7) . 2_576 ?
O50 K2 O60 59.94(7) 2_576 2_576 ?
O80 K2 O60 83.96(10) 2_576 . ?
O80 K2 O60 96.04(10) . . ?
O70 K2 O60 120.34(7) 2_576 . ?
O70 K2 O60 59.66(7) . . ?
O50 K2 O60 59.94(7) . . ?
O50 K2 O60 120.06(7) 2_576 . ?
O60 K2 O60 180.0 2_576 . ?
O80 K2 C170 158.06(15) 2_576 . ?
O80 K2 C170 21.95(15) . . ?
O70 K2 C170 95.74(17) 2_576 . ?
O70 K2 C170 84.27(17) . . ?
O50 K2 C170 71.49(14) . . ?
O50 K2 C170 108.51(14) 2_576 . ?
O60 K2 C170 102.75(17) 2_576 . ?
O60 K2 C170 77.25(17) . . ?
O80 K2 C170 21.94(15) 2_576 2_576 ?
O80 K2 C170 158.06(15) . 2_576 ?
O70 K2 C170 84.27(17) 2_576 2_576 ?
O70 K2 C170 95.73(17) . 2_576 ?
O50 K2 C170 108.50(14) . 2_576 ?
O50 K2 C170 71.50(14) 2_576 2_576 ?
O60 K2 C170 77.26(17) 2_576 2_576 ?
O60 K2 C170 102.74(17) . 2_576 ?
C170 K2 C170 180.0 . 2_576 ?
O80 K2 C110 101.06(12) 2_576 2_576 ?
O80 K2 C110 78.94(12) . 2_576 ?
O70 K2 C110 137.94(9) 2_576 2_576 ?
O70 K2 C110 42.06(9) . 2_576 ?
O50 K2 C110 158.12(9) . 2_576 ?
O50 K2 C110 21.88(9) 2_576 2_576 ?
O60 K2 C110 78.28(8) 2_576 2_576 ?
O60 K2 C110 101.72(8) . 2_576 ?
C170 K2 C110 93.84(16) . 2_576 ?
C170 K2 C110 86.16(16) 2_576 2_576 ?
O80 K2 C110 78.94(12) 2_576 . ?
O80 K2 C110 101.06(12) . . ?
O70 K2 C110 42.06(9) 2_576 . ?
O70 K2 C110 137.94(9) . . ?
O50 K2 C110 21.88(9) . . ?
O50 K2 C110 158.12(9) 2_576 . ?
O60 K2 C110 101.72(8) 2_576 . ?
O60 K2 C110 78.28(8) . . ?
C170 K2 C110 86.16(16) . . ?
C170 K2 C110 93.84(16) 2_576 . ?
C110 K2 C110 180.0 2_576 . ?
C110 O50 C120 111.4(3) . . ?
C110 O50 K2 111.1(2) . . ?
C120 O50 K2 116.7(2) . . ?
C130 O60 C140 112.2(3) . . ?
C130 O60 K2 113.6(2) . . ?
C140 O60 K2 114.5(2) . . ?
C160 O70 C150 112.2(3) . . ?
C160 O70 K2 115.3(2) . . ?
C150 O70 K2 117.9(2) . . ?
C170 O80 C200 116.1(5) . . ?
C170 O80 K2 110.7(4) . . ?
C200 O80 K2 129.0(3) . . ?
O50 C110 C160 109.1(4) . 2_576 ?
O50 C110 K2 46.99(17) . . ?
C160 C110 K2 79.8(2) 2_576 . ?
O50 C110 H11G 109.9 . . ?
C160 C110 H11G 109.9 2_576 . ?
K2 C110 H11G 156.5 . . ?
O50 C110 H11H 109.9 . . ?
C160 C110 H11H 109.9 2_576 . ?
K2 C110 H11H 87.2 . . ?
H11G C110 H11H 108.3 . . ?
O50 C120 C130 109.1(4) . . ?
O50 C120 H12G 109.9 . . ?
C130 C120 H12G 109.9 . . ?
O50 C120 H12H 109.9 . . ?
C130 C120 H12H 109.9 . . ?
H12G C120 H12H 108.3 . . ?
O60 C130 C120 108.2(3) . . ?
O60 C130 H13D 110.1 . . ?
C120 C130 H13D 110.1 . . ?
O60 C130 H13E 110.1 . . ?
C120 C130 H13E 110.1 . . ?
H13D C130 H13E 108.4 . . ?
O60 C140 C150 108.8(3) . . ?
O60 C140 H14A 109.9 . . ?
C150 C140 H14A 109.9 . . ?
O60 C140 H14B 109.9 . . ?
C150 C140 H14B 109.9 . . ?
H14A C140 H14B 108.3 . . ?
O70 C150 C140 108.1(3) . . ?
O70 C150 H15A 110.1 . . ?
C140 C150 H15A 110.1 . . ?
O70 C150 H15B 110.1 . . ?
C140 C150 H15B 110.1 . . ?
H15A C150 H15B 108.4 . . ?
O70 C160 C110 108.8(3) . 2_576 ?
O70 C160 H16A 109.9 . . ?
C110 C160 H16A 109.9 2_576 . ?
O70 C160 H16B 109.9 . . ?
C110 C160 H16B 109.9 2_576 . ?
H16A C160 H16B 108.3 . . ?
O80 C200 C190 96.6(5) . . ?
O80 C200 H20C 112.4 . . ?
C190 C200 H20C 112.4 . . ?
O80 C200 H20D 112.4 . . ?
C190 C200 H20D 112.4 . . ?
H20C C200 H20D 110.0 . . ?
C180 C190 C200 93.9(6) . . ?
C180 C190 H19A 112.9 . . ?
C200 C190 H19A 112.9 . . ?
C180 C190 H19B 112.9 . . ?
C200 C190 H19B 112.9 . . ?
H19A C190 H19B 110.4 . . ?
C170 C180 C190 102.0(7) . . ?
C170 C180 H18A 111.4 . . ?
C190 C180 H18A 111.4 . . ?
C170 C180 H18B 111.4 . . ?
C190 C180 H18B 111.4 . . ?
H18A C180 H18B 109.2 . . ?
O80 C170 C180 105.8(7) . . ?
O80 C170 K2 47.4(3) . . ?
C180 C170 K2 148.4(7) . . ?
O80 C170 H17A 110.6 . . ?
C180 C170 H17A 110.6 . . ?
K2 C170 H17A 96.6 . . ?
O80 C170 H17B 110.6 . . ?
C180 C170 H17B 110.6 . . ?
K2 C170 H17B 73.5 . . ?
H17A C170 H17B 108.7 . . ?
C90 C100 O40 105.3(7) . . ?
C90 C100 K1 140.5(7) . . ?
O40 C100 K1 44.1(4) . . ?
C90 C100 H10F 110.7 . . ?
O40 C100 H10F 110.7 . . ?
K1 C100 H10F 72.1 . . ?
C90 C100 H10G 110.7 . . ?
O40 C100 H10G 110.7 . . ?
K1 C100 H10G 104.9 . . ?
H10F C100 H10G 108.8 . . ?
C64B C65A C80 87.5(13) . . ?
C64B C65A H65A 114.1 . . ?
C80 C65A H65A 114.1 . . ?
C64B C65A H65B 114.1 . . ?
C80 C65A H65B 114.1 . . ?
H65A C65A H65B 111.3 . . ?

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
C12 N11 C21 C31 173.6(3) . . . . ?
Fe1 N11 C21 C31 -2.9(5) . . . . ?
C12 N11 C21 C11 -5.8(5) . . . . ?
Fe1 N11 C21 C11 177.7(2) . . . . ?
N11 C21 C31 C41 0.4(6) . . . . ?
C11 C21 C31 C41 179.8(4) . . . . ?
C13 N21 C41 C31 174.6(3) . . . . ?
Fe1 N21 C41 C31 -0.1(5) . . . . ?
C13 N21 C41 C51 -6.6(5) . . . . ?
Fe1 N21 C41 C51 178.7(3) . . . . ?
C21 C31 C41 N21 1.3(7) . . . . ?
C21 C31 C41 C51 -177.6(4) . . . . ?
C21 N11 C12 C62 -92.3(4) . . . . ?
Fe1 N11 C12 C62 84.3(4) . . . . ?
C21 N11 C12 C72 93.1(4) . . . . ?
Fe1 N11 C12 C72 -90.3(3) . . . . ?
C62 C12 C72 C32 -1.5(5) . . . . ?
N11 C12 C72 C32 173.1(3) . . . . ?
C62 C12 C72 C82 -179.6(3) . . . . ?
N11 C12 C72 C82 -5.0(5) . . . . ?
C12 C72 C32 C42 0.8(5) . . . . ?
C82 C72 C32 C42 179.0(3) . . . . ?
C72 C32 C42 C52 -0.2(6) . . . . ?
C32 C42 C52 C62 0.1(6) . . . . ?
C42 C52 C62 C12 -0.8(6) . . . . ?
C42 C52 C62 C112 179.9(4) . . . . ?
C72 C12 C62 C52 1.5(6) . . . . ?
N11 C12 C62 C52 -173.1(3) . . . . ?
C72 C12 C62 C112 -179.2(4) . . . . ?
N11 C12 C62 C112 6.2(6) . . . . ?
C32 C72 C82 C102 47.3(5) . . . . ?
C12 C72 C82 C102 -134.6(4) . . . . ?
C32 C72 C82 C92 -77.5(4) . . . . ?
C12 C72 C82 C92 100.6(4) . . . . ?
C52 C62 C112 C132 -54.2(6) . . . . ?
C12 C62 C112 C132 126.5(4) . . . . ?
C52 C62 C112 C122 69.7(6) . . . . ?
C12 C62 C112 C122 -109.6(5) . . . . ?
C41 N21 C13 C23 -86.8(4) . . . . ?
Fe1 N21 C13 C23 88.2(4) . . . . ?
C41 N21 C13 C63 97.1(4) . . . . ?
Fe1 N21 C13 C63 -87.9(4) . . . . ?
C63 C13 C23 C33 3.6(6) . . . . ?
N21 C13 C23 C33 -172.5(3) . . . . ?
C63 C13 C23 C73 -177.7(4) . . . . ?
N21 C13 C23 C73 6.2(5) . . . . ?
C13 C23 C33 C43 -1.0(6) . . . . ?
C73 C23 C33 C43 -179.7(4) . . . . ?
C23 C33 C43 C53 -1.3(6) . . . . ?
C33 C43 C53 C63 1.0(6) . . . . ?
C43 C53 C63 C13 1.6(6) . . . . ?
C43 C53 C63 C103 -179.7(4) . . . . ?
C23 C13 C63 C53 -3.9(5) . . . . ?
N21 C13 C63 C53 172.2(3) . . . . ?
C23 C13 C63 C103 177.4(3) . . . . ?
N21 C13 C63 C103 -6.5(5) . . . . ?
C33 C23 C73 C83 68.1(5) . . . . ?
C13 C23 C73 C83 -110.5(5) . . . . ?
C33 C23 C73 C93 -57.9(5) . . . . ?
C13 C23 C73 C93 123.5(4) . . . . ?
C53 C63 C103 C123 47.8(5) . . . . ?
C13 C63 C103 C123 -133.5(4) . . . . ?
C53 C63 C103 C113 -75.7(4) . . . . ?
C13 C63 C103 C113 103.0(4) . . . . ?
Fe1 C2 C34 C39 69.5(4) . . . . ?
Fe1 C2 C34 C35 -109.8(4) . . . . ?
C39 C34 C35 C36 -0.4(6) . . . . ?
C2 C34 C35 C36 178.9(4) . . . . ?
C34 C35 C36 C37 -0.8(7) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C36 C37 C38 C39 -1.2(7) . . . . ?
C37 C38 C39 C34 0.1(7) . . . . ?
C35 C34 C39 C38 0.7(6) . . . . ?
C2 C34 C39 C38 -178.6(4) . . . . ?
C20 O10 C10 C60 175.9(4) . . . 2_755 ?
K1 O10 C10 C60 -45.3(4) . . . 2_755 ?
C10 O10 C20 C30 -172.6(3) . . . . ?
K1 O10 C20 C30 49.1(4) . . . . ?
C40 O20 C30 C20 176.1(4) . . . . ?
K1 O20 C30 C20 49.6(4) . . . . ?
O10 C20 C30 O20 -65.4(4) . . . . ?
C30 O20 C40 C50 177.1(4) . . . . ?
K1 O20 C40 C50 -55.6(5) . . . . ?
C60 O30 C50 C40 -178.9(4) . . . . ?
K1 O30 C50 C40 -46.8(5) . . . . ?
O20 C40 C50 O30 68.7(5) . . . . ?
C50 O30 C60 C10 -173.3(4) . . . 2_755 ?
K1 O30 C60 C10 52.6(4) . . . 2_755 ?
C70 O40 C64B C65A 73.3(14) . . . . ?
K1 O40 C64B C65A -84.9(16) . . . . ?
C100 C90 C80 C70 -37.9(12) . . . . ?
C90 C80 C70 O40 38.5(8) . . . . ?
C65A C80 C70 O40 5.0(10) . . . . ?
C100 O40 C70 C80 -26.3(9) . . . . ?
C64B O40 C70 C80 -44.4(10) . . . . ?
K1 O40 C70 C80 115.7(6) . . . . ?
C120 O50 C110 C160 173.5(4) . . . 2_576 ?
K2 O50 C110 C160 -54.5(4) . . . 2_576 ?
C120 O50 C110 K2 -132.0(4) . . . . ?
C110 O50 C120 C130 175.8(4) . . . . ?
K2 O50 C120 C130 46.6(4) . . . . ?
C140 O60 C130 C120 -177.4(4) . . . . ?
K2 O60 C130 C120 50.7(5) . . . . ?
O50 C120 C130 O60 -64.7(5) . . . . ?
C130 O60 C140 C150 -178.2(4) . . . . ?
K2 O60 C140 C150 -46.8(4) . . . . ?
C160 O70 C150 C140 172.9(3) . . . . ?
K2 O70 C150 C140 -49.5(4) . . . . ?
O60 C140 C150 O70 62.8(4) . . . . ?
C150 O70 C160 C110 -177.7(4) . . . 2_576 ?
K2 O70 C160 C110 43.5(4) . . . 2_576 ?
C170 O80 C200 C190 -28.8(8) . . . . ?
K2 O80 C200 C190 125.6(5) . . . . ?
O80 C200 C190 C180 43.4(6) . . . . ?
C200 C190 C180 C170 -46.7(7) . . . . ?
C200 O80 C170 C180 -1.5(9) . . . . ?
K2 O80 C170 C180 -160.5(5) . . . . ?
C200 O80 C170 K2 159.0(6) . . . . ?
C190 C180 C170 O80 33.4(8) . . . . ?
C190 C180 C170 K2 5.4(13) . . . . ?
C80 C90 C100 O40 23.3(13) . . . . ?
C80 C90 C100 K1 -9.7(19) . . . . ?
C70 O40 C100 C90 -1.2(13) . . . . ?
K1 O40 C100 C90 -150.1(9) . . . . ?
C70 O40 C100 K1 148.9(7) . . . . ?
O40 C64B C65A C80 -64.2(14) . . . . ?
C70 C80 C65A C64B 38.7(14) . . . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_007a-22007
_database_code_depnum_ccdc_archive 'CCDC 2226344'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H62 Fe N4 Si2'
_chemical_formula_weight         722.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   11.9946(2)
_cell_length_b                   19.7217(3)
_cell_length_c                   17.1523(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.2570(10)
_cell_angle_gamma                90
_cell_volume                     4040.38(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    65353
_cell_measurement_theta_min      2.2420
_cell_measurement_theta_max      66.7920

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.798
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            126800
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7123
_reflns_number_gt                6762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+2.2267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7123
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53522(2) 0.30813(2) 0.26502(2) 0.01514(7) Uani 1 1 d . . . . .
Si24 Si 0.25317(3) 0.18775(2) 0.20501(3) 0.02126(10) Uani 1 1 d . . . . .
Si14 Si 0.45862(4) 0.15714(2) 0.12982(3) 0.02272(10) Uani 1 1 d . . . . .
N1 N 0.46309(10) 0.22209(6) 0.27547(7) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.39907(11) 0.18666(6) 0.21188(8) 0.0219(3) Uani 1 1 d . . . . .
N11 N 0.48303(10) 0.39983(6) 0.29494(7) 0.0162(2) Uani 1 1 d . . . . .
N21 N 0.69657(10) 0.33392(6) 0.26950(7) 0.0166(3) Uani 1 1 d . . . . .
C11 C 0.50777(13) 0.51050(8) 0.36073(10) 0.0246(3) Uani 1 1 d . . . . .
H11A H 0.4589 0.5312 0.3183 0.037 Uiso 1 1 calc R U . . .
H11B H 0.5702 0.5412 0.3761 0.037 Uiso 1 1 calc R U . . .
H11C H 0.4649 0.5022 0.4058 0.037 Uiso 1 1 calc R U . . .
C21 C 0.55282(12) 0.44413(7) 0.33291(9) 0.0182(3) Uani 1 1 d . . . . .
C31 C 0.66863(12) 0.43350(8) 0.34722(9) 0.0201(3) Uani 1 1 d . . . . .
H31 H 0.7065 0.4635 0.3840 0.024 Uiso 1 1 calc R U . . .
C41 C 0.73639(12) 0.38487(7) 0.31497(9) 0.0183(3) Uani 1 1 d . . . . .
C51 C 0.86119(12) 0.39287(8) 0.33456(10) 0.0241(3) Uani 1 1 d . . . . .
H51A H 0.8843 0.3681 0.3829 0.036 Uiso 1 1 calc R U . . .
H51B H 0.8794 0.4410 0.3417 0.036 Uiso 1 1 calc R U . . .
H51C H 0.9008 0.3746 0.2917 0.036 Uiso 1 1 calc R U . . .
C12 C 0.36825(12) 0.41915(7) 0.27429(8) 0.0161(3) Uani 1 1 d . . . . .
C62 C 0.33768(12) 0.43825(7) 0.19605(9) 0.0174(3) Uani 1 1 d . . . . .
C52 C 0.22686(12) 0.45741(7) 0.17537(9) 0.0201(3) Uani 1 1 d . . . . .
H52 H 0.2053 0.4720 0.1234 0.024 Uiso 1 1 calc R U . . .
C42 C 0.14810(12) 0.45557(8) 0.22902(9) 0.0220(3) Uani 1 1 d . . . . .
H42 H 0.0731 0.4690 0.2140 0.026 Uiso 1 1 calc R U . . .
C32 C 0.17855(12) 0.43408(8) 0.30485(9) 0.0207(3) Uani 1 1 d . . . . .
H32 H 0.1233 0.4319 0.3411 0.025 Uiso 1 1 calc R U . . .
C22 C 0.28854(12) 0.41554(7) 0.32919(9) 0.0184(3) Uani 1 1 d . . . . .
C102 C 0.42260(12) 0.43739(8) 0.13560(9) 0.0200(3) Uani 1 1 d . . . . .
H102 H 0.4756 0.3993 0.1500 0.024 Uiso 1 1 calc R U . . .
C112 C 0.49220(14) 0.50226(8) 0.13774(10) 0.0262(3) Uani 1 1 d . . . . .
H11D H 0.5467 0.4994 0.0986 0.039 Uiso 1 1 calc R U . . .
H11E H 0.5318 0.5078 0.1899 0.039 Uiso 1 1 calc R U . . .
H11F H 0.4428 0.5412 0.1261 0.039 Uiso 1 1 calc R U . . .
C122 C 0.37022(14) 0.42320(9) 0.05251(9) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.3234 0.4617 0.0340 0.041 Uiso 1 1 calc R U . . .
H12B H 0.3241 0.3822 0.0526 0.041 Uiso 1 1 calc R U . . .
H12C H 0.4296 0.4166 0.0176 0.041 Uiso 1 1 calc R U . . .
C72 C 0.31549(13) 0.38740(8) 0.41126(9) 0.0220(3) Uani 1 1 d . . . . .
H72 H 0.3987 0.3866 0.4227 0.026 Uiso 1 1 calc R U . . .
C82 C 0.26635(15) 0.43029(10) 0.47434(10) 0.0323(4) Uani 1 1 d . . . . .
H82A H 0.2944 0.4768 0.4721 0.048 Uiso 1 1 calc R U . . .
H82B H 0.2887 0.4110 0.5261 0.048 Uiso 1 1 calc R U . . .
H82C H 0.1845 0.4305 0.4652 0.048 Uiso 1 1 calc R U . . .
C92 C 0.27262(15) 0.31424(8) 0.41415(10) 0.0281(4) Uani 1 1 d . . . . .
H92A H 0.1917 0.3135 0.3996 0.042 Uiso 1 1 calc R U . . .
H92B H 0.2883 0.2963 0.4673 0.042 Uiso 1 1 calc R U . . .
H92C H 0.3105 0.2862 0.3774 0.042 Uiso 1 1 calc R U . . .
C13 C 0.77183(12) 0.29527(7) 0.22556(9) 0.0171(3) Uani 1 1 d . . . . .
C63 C 0.79010(12) 0.31783(8) 0.14983(9) 0.0189(3) Uani 1 1 d . . . . .
C53 C 0.85783(12) 0.27901(8) 0.10568(9) 0.0227(3) Uani 1 1 d . . . . .
H53 H 0.8728 0.2942 0.0551 0.027 Uiso 1 1 calc R U . . .
C43 C 0.90382(13) 0.21851(8) 0.13435(10) 0.0244(3) Uani 1 1 d . . . . .
H43 H 0.9490 0.1922 0.1032 0.029 Uiso 1 1 calc R U . . .
C33 C 0.88393(13) 0.19652(8) 0.20813(10) 0.0229(3) Uani 1 1 d . . . . .
H33 H 0.9149 0.1546 0.2269 0.027 Uiso 1 1 calc R U . . .
C23 C 0.81940(12) 0.23445(8) 0.25571(9) 0.0194(3) Uani 1 1 d . . . . .
C103 C 0.73691(13) 0.38270(8) 0.11533(9) 0.0222(3) Uani 1 1 d . . . . .
H103 H 0.6676 0.3915 0.1420 0.027 Uiso 1 1 calc R U . . .
C113 C 0.81475(15) 0.44377(8) 0.13068(11) 0.0314(4) Uani 1 1 d . . . . .
H11G H 0.8288 0.4511 0.1872 0.047 Uiso 1 1 calc R U . . .
H11H H 0.7794 0.4842 0.1061 0.047 Uiso 1 1 calc R U . . .
H11I H 0.8858 0.4350 0.1085 0.047 Uiso 1 1 calc R U . . .
C123 C 0.70247(15) 0.37710(9) 0.02724(10) 0.0312(4) Uani 1 1 d . . . . .
H12D H 0.7696 0.3762 -0.0013 0.047 Uiso 1 1 calc R U . . .
H12E H 0.6561 0.4162 0.0101 0.047 Uiso 1 1 calc R U . . .
H12F H 0.6596 0.3353 0.0166 0.047 Uiso 1 1 calc R U . . .
C73 C 0.80444(13) 0.20930(8) 0.33774(9) 0.0228(3) Uani 1 1 d . . . . .
H73 H 0.7497 0.2399 0.3609 0.027 Uiso 1 1 calc R U . . .
C83 C 0.91520(15) 0.21211(10) 0.39049(10) 0.0333(4) Uani 1 1 d . . . . .
H83A H 0.9674 0.1786 0.3725 0.050 Uiso 1 1 calc R U . . .
H83B H 0.9009 0.2020 0.4446 0.050 Uiso 1 1 calc R U . . .
H83C H 0.9478 0.2575 0.3879 0.050 Uiso 1 1 calc R U . . .
C93 C 0.75739(14) 0.13736(8) 0.33725(11) 0.0301(4) Uani 1 1 d . . . . .
H93A H 0.6886 0.1352 0.3018 0.045 Uiso 1 1 calc R U . . .
H93B H 0.7408 0.1250 0.3903 0.045 Uiso 1 1 calc R U . . .
H93C H 0.8126 0.1057 0.3193 0.045 Uiso 1 1 calc R U . . .
C1 C 0.48514(12) 0.18552(8) 0.34479(9) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.53476(13) 0.22100(9) 0.41076(9) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.5470 0.2684 0.4072 0.030 Uiso 1 1 calc R U . . .
C3 C 0.56560(14) 0.18785(10) 0.48024(10) 0.0316(4) Uani 1 1 d . . . . .
H3 H 0.6009 0.2124 0.5233 0.038 Uiso 1 1 calc R U . . .
C4 C 0.54550(14) 0.11913(10) 0.48774(11) 0.0344(4) Uani 1 1 d . . . . .
H4 H 0.5670 0.0963 0.5355 0.041 Uiso 1 1 calc R U . . .
C5 C 0.49342(13) 0.08428(9) 0.42434(11) 0.0310(4) Uani 1 1 d . . . . .
H5 H 0.4780 0.0373 0.4294 0.037 Uiso 1 1 calc R U . . .
C6 C 0.46331(13) 0.11664(8) 0.35363(10) 0.0260(4) Uani 1 1 d . . . . .
H6 H 0.4276 0.0917 0.3110 0.031 Uiso 1 1 calc R U . . .
C24 C 0.22926(14) 0.13232(9) 0.11622(10) 0.0293(4) Uani 1 1 d . . . . .
H24A H 0.2280 0.0840 0.1320 0.035 Uiso 1 1 calc R U . . .
H24B H 0.1565 0.1434 0.0870 0.035 Uiso 1 1 calc R U . . .
C14 C 0.32611(14) 0.14504(10) 0.06405(10) 0.0328(4) Uani 1 1 d . . . . .
H14A H 0.3103 0.1860 0.0315 0.039 Uiso 1 1 calc R U . . .
H14B H 0.3339 0.1059 0.0289 0.039 Uiso 1 1 calc R U . . .
C64 C 0.19796(14) 0.27532(8) 0.18912(10) 0.0270(4) Uani 1 1 d . . . . .
H64A H 0.2221 0.3034 0.2347 0.040 Uiso 1 1 calc R U . . .
H64B H 0.1160 0.2740 0.1820 0.040 Uiso 1 1 calc R U . . .
H64C H 0.2267 0.2946 0.1423 0.040 Uiso 1 1 calc R U . . .
C54 C 0.19332(14) 0.15018(9) 0.29160(10) 0.0292(4) Uani 1 1 d . . . . .
H54A H 0.2140 0.1022 0.2961 0.044 Uiso 1 1 calc R U . . .
H54B H 0.1116 0.1543 0.2853 0.044 Uiso 1 1 calc R U . . .
H54C H 0.2228 0.1743 0.3391 0.044 Uiso 1 1 calc R U . . .
C44 C 0.55324(15) 0.22113(9) 0.09158(10) 0.0318(4) Uani 1 1 d . . . . .
H44A H 0.5169 0.2657 0.0901 0.048 Uiso 1 1 calc R U . . .
H44B H 0.5696 0.2084 0.0386 0.048 Uiso 1 1 calc R U . . .
H44C H 0.6232 0.2231 0.1258 0.048 Uiso 1 1 calc R U . . .
C34 C 0.53865(17) 0.07686(9) 0.14627(12) 0.0370(4) Uani 1 1 d . . . . .
H34A H 0.6030 0.0846 0.1847 0.056 Uiso 1 1 calc R U . . .
H34B H 0.5650 0.0616 0.0968 0.056 Uiso 1 1 calc R U . . .
H34C H 0.4901 0.0421 0.1660 0.056 Uiso 1 1 calc R U . . .


_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 1.9205(13) . ?
Fe1 N21 1.9957(12) . ?
Fe1 N11 1.9962(12) . ?
Si24 N2 1.7433(13) . ?
Si24 C64 1.8607(17) . ?
Si24 C54 1.8618(17) . ?
Si24 C24 1.8753(17) . ?
Si14 N2 1.7363(14) . ?
Si14 C44 1.8567(17) . ?
Si14 C34 1.8596(19) . ?
Si14 C14 1.8780(18) . ?
N1 C1 1.395(2) . ?
N1 N2 1.4540(18) . ?
N11 C21 1.3373(19) . ?
N11 C12 1.4411(18) . ?
N21 C41 1.3332(19) . ?
N21 C13 1.4452(19) . ?
C11 C21 1.510(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.404(2) . ?
C31 C41 1.403(2) . ?
C31 H31 0.9500 . ?
C41 C51 1.512(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C22 1.404(2) . ?
C12 C62 1.410(2) . ?
C62 C52 1.396(2) . ?
C62 C102 1.519(2) . ?
C52 C42 1.378(2) . ?
C52 H52 0.9500 . ?
C42 C32 1.385(2) . ?
C42 H42 0.9500 . ?
C32 C22 1.396(2) . ?
C32 H32 0.9500 . ?
C22 C72 1.520(2) . ?
C102 C112 1.526(2) . ?
C102 C122 1.530(2) . ?
C102 H102 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C72 C82 1.533(2) . ?
C72 C92 1.534(2) . ?
C72 H72 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C13 C23 1.406(2) . ?
C13 C63 1.409(2) . ?
C63 C53 1.390(2) . ?
C63 C103 1.525(2) . ?
C53 C43 1.386(2) . ?
C53 H53 0.9500 . ?
C43 C33 1.379(2) . ?
C43 H43 0.9500 . ?
C33 C23 1.393(2) . ?
C33 H33 0.9500 . ?
C23 C73 1.518(2) . ?
C103 C113 1.532(2) . ?
C103 C123 1.533(2) . ?
C103 H103 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C73 C93 1.527(2) . ?
C73 C83 1.538(2) . ?
C73 H73 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C1 C6 1.394(2) . ?
C1 C2 1.415(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C24 C14 1.550(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N21 131.69(5) . . ?
N1 Fe1 N11 128.46(5) . . ?
N21 Fe1 N11 94.88(5) . . ?
N2 Si24 C64 111.29(7) . . ?
N2 Si24 C54 113.53(7) . . ?
C64 Si24 C54 109.16(8) . . ?
N2 Si24 C24 97.22(7) . . ?
C64 Si24 C24 113.34(8) . . ?
C54 Si24 C24 111.99(8) . . ?
N2 Si14 C44 111.63(7) . . ?
N2 Si14 C34 114.04(8) . . ?
C44 Si14 C34 107.97(9) . . ?
N2 Si14 C14 98.11(7) . . ?
C44 Si14 C14 112.66(8) . . ?
C34 Si14 C14 112.31(9) . . ?
C1 N1 N2 115.89(12) . . ?
C1 N1 Fe1 118.98(10) . . ?
N2 N1 Fe1 124.48(9) . . ?
N1 N2 Si14 122.76(10) . . ?
N1 N2 Si24 120.18(10) . . ?
Si14 N2 Si24 115.74(7) . . ?
C21 N11 C12 119.23(12) . . ?
C21 N11 Fe1 121.34(10) . . ?
C12 N11 Fe1 119.43(9) . . ?
C41 N21 C13 119.68(12) . . ?
C41 N21 Fe1 120.58(10) . . ?
C13 N21 Fe1 119.69(9) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 123.56(13) . . ?
N11 C21 C11 119.61(13) . . ?
C31 C21 C11 116.82(13) . . ?
C41 C31 C21 129.24(14) . . ?
C41 C31 H31 115.4 . . ?
C21 C31 H31 115.4 . . ?
N21 C41 C31 123.80(13) . . ?
N21 C41 C51 120.19(13) . . ?
C31 C41 C51 116.01(13) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C12 C62 121.23(13) . . ?
C22 C12 N11 121.05(13) . . ?
C62 C12 N11 117.64(13) . . ?
C52 C62 C12 118.21(14) . . ?
C52 C62 C102 120.80(13) . . ?
C12 C62 C102 120.98(13) . . ?
C42 C52 C62 121.21(14) . . ?
C42 C52 H52 119.4 . . ?
C62 C52 H52 119.4 . . ?
C52 C42 C32 119.80(14) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C42 C32 C22 121.47(14) . . ?
C42 C32 H32 119.3 . . ?
C22 C32 H32 119.3 . . ?
C32 C22 C12 117.98(14) . . ?
C32 C22 C72 119.19(13) . . ?
C12 C22 C72 122.66(13) . . ?
C62 C102 C112 111.95(13) . . ?
C62 C102 C122 113.22(13) . . ?
C112 C102 C122 110.66(13) . . ?
C62 C102 H102 106.9 . . ?
C112 C102 H102 106.9 . . ?
C122 C102 H102 106.9 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C22 C72 C82 112.91(13) . . ?
C22 C72 C92 109.26(13) . . ?
C82 C72 C92 110.15(14) . . ?
C22 C72 H72 108.1 . . ?
C82 C72 H72 108.1 . . ?
C92 C72 H72 108.1 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C23 C13 C63 121.08(14) . . ?
C23 C13 N21 120.66(13) . . ?
C63 C13 N21 118.13(13) . . ?
C53 C63 C13 118.44(14) . . ?
C53 C63 C103 119.69(14) . . ?
C13 C63 C103 121.86(13) . . ?
C43 C53 C63 120.97(15) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
C33 C43 C53 119.98(14) . . ?
C33 C43 H43 120.0 . . ?
C53 C43 H43 120.0 . . ?
C43 C33 C23 121.39(15) . . ?
C43 C33 H33 119.3 . . ?
C23 C33 H33 119.3 . . ?
C33 C23 C13 118.11(14) . . ?
C33 C23 C73 119.13(14) . . ?
C13 C23 C73 122.76(13) . . ?
C63 C103 C113 111.48(13) . . ?
C63 C103 C123 112.79(13) . . ?
C113 C103 C123 109.32(13) . . ?
C63 C103 H103 107.7 . . ?
C113 C103 H103 107.7 . . ?
C123 C103 H103 107.7 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C23 C73 C93 111.94(14) . . ?
C23 C73 C83 111.37(13) . . ?
C93 C73 C83 109.61(14) . . ?
C23 C73 H73 107.9 . . ?
C93 C73 H73 107.9 . . ?
C83 C73 H73 107.9 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C6 C1 N1 125.00(15) . . ?
C6 C1 C2 117.67(15) . . ?
N1 C1 C2 117.33(14) . . ?
C3 C2 C1 121.09(16) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.59(17) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.84(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.31(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.43(16) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C14 C24 Si24 107.90(11) . . ?
C14 C24 H24A 110.1 . . ?
Si24 C24 H24A 110.1 . . ?
C14 C24 H24B 110.1 . . ?
Si24 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C24 C14 Si14 108.16(12) . . ?
C24 C14 H14A 110.1 . . ?
Si14 C14 H14A 110.1 . . ?
C24 C14 H14B 110.1 . . ?
Si14 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
Si24 C64 H64A 109.5 . . ?
Si24 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si24 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si24 C54 H54A 109.5 . . ?
Si24 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si24 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si14 C44 H44A 109.5 . . ?
Si14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si14 C34 H34A 109.5 . . ?
Si14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 Si14 -107.02(13) . . . . ?
Fe1 N1 N2 Si14 63.62(14) . . . . ?
C1 N1 N2 Si24 86.70(14) . . . . ?
Fe1 N1 N2 Si24 -102.66(11) . . . . ?
C44 Si14 N2 N1 -44.34(14) . . . . ?
C34 Si14 N2 N1 78.37(13) . . . . ?
C14 Si14 N2 N1 -162.72(12) . . . . ?
C44 Si14 N2 Si24 122.50(9) . . . . ?
C34 Si14 N2 Si24 -114.79(10) . . . . ?
C14 Si14 N2 Si24 4.13(10) . . . . ?
C64 Si24 N2 N1 63.27(13) . . . . ?
C54 Si24 N2 N1 -60.35(13) . . . . ?
C24 Si24 N2 N1 -178.17(11) . . . . ?
C64 Si24 N2 Si14 -103.93(9) . . . . ?
C54 Si24 N2 Si14 132.44(9) . . . . ?
C24 Si24 N2 Si14 14.62(10) . . . . ?
C12 N11 C21 C31 -172.00(14) . . . . ?
Fe1 N11 C21 C31 7.1(2) . . . . ?
C12 N11 C21 C11 6.3(2) . . . . ?
Fe1 N11 C21 C11 -174.62(11) . . . . ?
N11 C21 C31 C41 13.0(3) . . . . ?
C11 C21 C31 C41 -165.34(16) . . . . ?
C13 N21 C41 C31 166.74(14) . . . . ?
Fe1 N21 C41 C31 -15.8(2) . . . . ?
C13 N21 C41 C51 -13.2(2) . . . . ?
Fe1 N21 C41 C51 164.22(11) . . . . ?
C21 C31 C41 N21 -7.9(3) . . . . ?
C21 C31 C41 C51 172.04(15) . . . . ?
C21 N11 C12 C22 -81.47(17) . . . . ?
Fe1 N11 C12 C22 99.40(14) . . . . ?
C21 N11 C12 C62 101.89(16) . . . . ?
Fe1 N11 C12 C62 -77.25(14) . . . . ?
C22 C12 C62 C52 3.7(2) . . . . ?
N11 C12 C62 C52 -179.68(12) . . . . ?
C22 C12 C62 C102 -175.75(13) . . . . ?
N11 C12 C62 C102 0.9(2) . . . . ?
C12 C62 C52 C42 -2.2(2) . . . . ?
C102 C62 C52 C42 177.20(14) . . . . ?
C62 C52 C42 C32 -0.3(2) . . . . ?
C52 C42 C32 C22 1.5(2) . . . . ?
C42 C32 C22 C12 -0.1(2) . . . . ?
C42 C32 C22 C72 -175.50(14) . . . . ?
C62 C12 C22 C32 -2.5(2) . . . . ?
N11 C12 C22 C32 -179.06(13) . . . . ?
C62 C12 C22 C72 172.70(13) . . . . ?
N11 C12 C22 C72 -3.8(2) . . . . ?
C52 C62 C102 C112 96.76(16) . . . . ?
C12 C62 C102 C112 -83.84(17) . . . . ?
C52 C62 C102 C122 -29.2(2) . . . . ?
C12 C62 C102 C122 150.23(14) . . . . ?
C32 C22 C72 C82 -48.08(19) . . . . ?
C12 C22 C72 C82 136.75(15) . . . . ?
C32 C22 C72 C92 74.86(17) . . . . ?
C12 C22 C72 C92 -100.31(16) . . . . ?
C41 N21 C13 C23 94.88(17) . . . . ?
Fe1 N21 C13 C23 -82.58(15) . . . . ?
C41 N21 C13 C63 -89.27(17) . . . . ?
Fe1 N21 C13 C63 93.27(14) . . . . ?
C23 C13 C63 C53 -0.9(2) . . . . ?
N21 C13 C63 C53 -176.75(13) . . . . ?
C23 C13 C63 C103 178.44(13) . . . . ?
N21 C13 C63 C103 2.6(2) . . . . ?
C13 C63 C53 C43 1.8(2) . . . . ?
C103 C63 C53 C43 -177.52(14) . . . . ?
C63 C53 C43 C33 -0.9(2) . . . . ?
C53 C43 C33 C23 -1.0(2) . . . . ?
C43 C33 C23 C13 1.9(2) . . . . ?
C43 C33 C23 C73 -177.35(14) . . . . ?
C63 C13 C23 C33 -0.9(2) . . . . ?
N21 C13 C23 C33 174.82(13) . . . . ?
C63 C13 C23 C73 178.29(14) . . . . ?
N21 C13 C23 C73 -6.0(2) . . . . ?
C53 C63 C103 C113 -87.72(17) . . . . ?
C13 C63 C103 C113 92.93(17) . . . . ?
C53 C63 C103 C123 35.72(19) . . . . ?
C13 C63 C103 C123 -143.63(15) . . . . ?
C33 C23 C73 C93 -55.48(19) . . . . ?
C13 C23 C73 C93 125.33(15) . . . . ?
C33 C23 C73 C83 67.62(19) . . . . ?
C13 C23 C73 C83 -111.56(16) . . . . ?
N2 N1 C1 C6 8.6(2) . . . . ?
Fe1 N1 C1 C6 -162.59(12) . . . . ?
N2 N1 C1 C2 -172.26(12) . . . . ?
Fe1 N1 C1 C2 16.56(18) . . . . ?
C6 C1 C2 C3 3.2(2) . . . . ?
N1 C1 C2 C3 -176.01(14) . . . . ?
C1 C2 C3 C4 -2.0(2) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
N1 C1 C6 C5 176.91(14) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
N2 Si24 C24 C14 -32.27(13) . . . . ?
C64 Si24 C24 C14 84.68(14) . . . . ?
C54 Si24 C24 C14 -151.29(12) . . . . ?
Si24 C24 C14 Si14 37.68(15) . . . . ?
N2 Si14 C14 C24 -26.31(13) . . . . ?
C44 Si14 C14 C24 -143.89(12) . . . . ?
C34 Si14 C14 C24 93.91(14) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.040

