# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_007b-17080
_database_code_depnum_ccdc_archive 'CCDC 2009739'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-28 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         'C26 H38 Fe N2 Si'
_chemical_formula_sum            'C26 H38 Fe N2 Si'
_chemical_formula_weight         462.52

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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.46458(13)
_cell_length_b                   17.4351(3)
_cell_length_c                   10.11223(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.0427(14)
_cell_angle_gamma                90
_cell_volume                     1299.70(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    26188
_cell_measurement_theta_min      4.3860
_cell_measurement_theta_max      66.6370

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.182
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
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            43855
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.427
_diffrn_reflns_theta_max         66.741
_diffrn_reflns_theta_full        66.741
_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             2375
_reflns_number_gt                2270
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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 in expected positions
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 iron complex sites near the crystallographic mirror plane, where disordered
modeling of atoms Fe1, C41, C14, C24, C34, C44, and Si14. All atoms were constrained
to 0.5 site occupancy factors, and the special position constraints were suppressed.
The only exception to this condition was atom H34, which was coincident with the 
crystallographic mirror plane.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+0.3268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2375
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.39755(5) 0.74008(14) 0.29865(4) 0.0188(4) Uani 0.5 1 d . . P A -1
N11 N 0.40802(17) 0.66910(8) 0.16291(12) 0.0286(3) Uani 1 1 d . . . . .
C11 C 0.4802(2) 0.60822(10) -0.04083(16) 0.0343(4) Uani 1 1 d . . . . .
H11A H 0.6053 0.5892 -0.0284 0.051 Uiso 1 1 calc R U . . .
H11B H 0.4419 0.6219 -0.1350 0.051 Uiso 1 1 calc R U . . .
H11C H 0.4002 0.5682 -0.0152 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4699(2) 0.67834(10) 0.04606(14) 0.0289(4) Uani 1 1 d . . . . .
C31 C 0.5203(3) 0.7500 -0.0020(2) 0.0289(5) Uani 1 2 d S T P . .
C41 C 0.6204(4) 0.7577(15) -0.1226(3) 0.029(3) Uani 0.5 1 d . . P B -1
H41A H 0.7055 0.7149 -0.1230 0.044 Uiso 0.5 1 calc R U P B -1
H41B H 0.6874 0.8063 -0.1165 0.044 Uiso 0.5 1 calc R U P B -1
H41C H 0.5324 0.7569 -0.2054 0.044 Uiso 0.5 1 calc R U P B -1
C12 C 0.3421(2) 0.59590(10) 0.19911(14) 0.0293(4) Uani 1 1 d . . . . .
C22 C 0.1597(2) 0.57649(10) 0.15769(16) 0.0313(4) Uani 1 1 d . . . . .
C32 C 0.0967(2) 0.50692(11) 0.19986(17) 0.0384(4) Uani 1 1 d . . . . .
H32 H -0.0260 0.4925 0.1714 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2111(3) 0.45846(11) 0.28295(19) 0.0442(5) Uani 1 1 d . . . . .
H42 H 0.1665 0.4111 0.3110 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3898(3) 0.47897(12) 0.32496(18) 0.0421(5) Uani 1 1 d . . . . .
H52 H 0.4668 0.4457 0.3827 0.051 Uiso 1 1 calc R U . . .
C62 C 0.4588(2) 0.54761(11) 0.28400(16) 0.0359(4) Uani 1 1 d . . . . .
C72 C 0.0346(2) 0.63031(11) 0.06913(18) 0.0375(4) Uani 1 1 d . . . . .
H72A H 0.0183 0.6775 0.1185 0.056 Uiso 1 1 calc R U . . .
H72B H -0.0833 0.6055 0.0424 0.056 Uiso 1 1 calc R U . . .
H72C H 0.0879 0.6428 -0.0108 0.056 Uiso 1 1 calc R U . . .
C82 C 0.6539(2) 0.57014(14) 0.32937(19) 0.0486(5) Uani 1 1 d . . . . .
H82A H 0.7117 0.5815 0.2510 0.073 Uiso 1 1 calc R U . . .
H82B H 0.7183 0.5278 0.3801 0.073 Uiso 1 1 calc R U . . .
H82C H 0.6585 0.6157 0.3865 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3745(5) 0.7344(3) 0.4947(3) 0.0353(16) Uani 0.5 1 d . . P A -1
H14A H 0.4350 0.6867 0.5315 0.042 Uiso 0.5 1 calc R U P A -1
H14B H 0.4431 0.7779 0.5407 0.042 Uiso 0.5 1 calc R U P A -1
C24 C 0.1389(5) 0.6280(2) 0.5332(3) 0.0366(8) Uani 0.5 1 d . . P A -1
H24A H 0.1743 0.6090 0.4498 0.055 Uiso 0.5 1 calc R U P A -1
H24B H 0.0141 0.6122 0.5378 0.055 Uiso 0.5 1 calc R U P A -1
H24C H 0.2205 0.6066 0.6097 0.055 Uiso 0.5 1 calc R U P A -1
C34 C -0.0354(6) 0.7767(3) 0.4157(4) 0.0421(9) Uani 0.5 1 d . . P A -1
H34A H -0.014(7) 0.834(3) 0.409(5) 0.063 Uiso 0.5 1 d . U P C -1
H34B H -0.151(6) 0.769(3) 0.443(4) 0.063 Uiso 0.5 1 d . U P D -1
H34 H -0.049(5) 0.7500 0.335(4) 0.063 Uiso 1 2 d S U P . .
C44 C 0.1157(5) 0.7673(2) 0.7088(3) 0.0375(15) Uani 0.5 1 d . . P A -1
H44A H 0.2022 0.7412 0.7771 0.056 Uiso 0.5 1 calc R U P A -1
H44B H -0.0083 0.7543 0.7211 0.056 Uiso 0.5 1 calc R U P A -1
H44C H 0.1332 0.8229 0.7173 0.056 Uiso 0.5 1 calc R U P A -1
Si14 Si 0.15424(11) 0.73578(9) 0.53769(7) 0.0291(5) Uani 0.5 1 d . . 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 N11 1.859(2) . ?
Fe1 C14 2.019(3) . ?
N11 C21 1.344(2) . ?
N11 C12 1.436(2) . ?
C11 C21 1.515(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.413(2) . ?
C31 C21 1.413(2) 4_575 ?
C31 C41 1.533(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C12 C22 1.402(2) . ?
C12 C62 1.404(2) . ?
C22 C32 1.392(3) . ?
C22 C72 1.514(2) . ?
C32 C42 1.387(3) . ?
C32 H32 0.9500 . ?
C42 C52 1.382(3) . ?
C42 H42 0.9500 . ?
C52 C62 1.391(3) . ?
C52 H52 0.9500 . ?
C62 C82 1.508(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C14 Si14 1.766(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C24 Si14 1.883(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 Si14 1.867(4) . ?
C34 H34A 1.02(5) . ?
C34 H34B 0.96(5) . ?
C34 H34 0.93(4) . ?
C44 Si14 1.880(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
N11 Fe1 C14 135.40(18) . . ?
C21 N11 C12 120.64(14) . . ?
C21 N11 Fe1 129.00(14) . . ?
C12 N11 Fe1 110.34(11) . . ?
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 123.75(16) . . ?
N11 C21 C11 117.96(15) . . ?
C31 C21 C11 118.26(14) . . ?
C21 C31 C21 124.29(19) . 4_575 ?
C21 C31 C41 122.8(10) . . ?
C21 C31 C41 112.7(10) 4_575 . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C22 C12 C62 121.23(16) . . ?
C22 C12 N11 119.63(14) . . ?
C62 C12 N11 118.97(15) . . ?
C32 C22 C12 118.55(16) . . ?
C32 C22 C72 121.00(16) . . ?
C12 C22 C72 120.45(16) . . ?
C42 C32 C22 120.76(17) . . ?
C42 C32 H32 119.6 . . ?
C22 C32 H32 119.6 . . ?
C52 C42 C32 120.07(18) . . ?
C52 C42 H42 120.0 . . ?
C32 C42 H42 120.0 . . ?
C42 C52 C62 121.04(17) . . ?
C42 C52 H52 119.5 . . ?
C62 C52 H52 119.5 . . ?
C52 C62 C12 118.34(17) . . ?
C52 C62 C82 121.22(16) . . ?
C12 C62 C82 120.45(17) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si14 C14 Fe1 117.88(17) . . ?
Si14 C14 H14A 107.8 . . ?
Fe1 C14 H14A 107.8 . . ?
Si14 C14 H14B 107.8 . . ?
Fe1 C14 H14B 107.8 . . ?
H14A C14 H14B 107.2 . . ?
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 C34 H34A 108(3) . . ?
Si14 C34 H34B 112(3) . . ?
H34A C34 H34B 109(4) . . ?
Si14 C34 H34 111(2) . . ?
H34A C34 H34 115(3) . . ?
H34B C34 H34 102(3) . . ?
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 . . ?
C14 Si14 C34 118.76(18) . . ?
C14 Si14 C44 120.92(16) . . ?
C34 Si14 C44 106.66(18) . . ?
C14 Si14 C24 92.03(19) . . ?
C34 Si14 C24 109.17(19) . . ?
C44 Si14 C24 107.27(17) . . ?

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
C14 Fe1 N11 C21 -160.68(17) . . . . ?
C14 Fe1 N11 C12 17.67(19) . . . . ?
C12 N11 C21 C31 173.67(15) . . . . ?
Fe1 N11 C21 C31 -8.1(2) . . . . ?
C12 N11 C21 C11 -4.3(2) . . . . ?
Fe1 N11 C21 C11 173.92(11) . . . . ?
N11 C21 C31 C21 -17.1(3) . . . 4_575 ?
C11 C21 C31 C21 160.80(15) . . . 4_575 ?
N11 C21 C31 C41 169.2(2) . . . . ?
C11 C21 C31 C41 -12.8(3) . . . . ?
C21 N11 C12 C22 -87.41(18) . . . . ?
Fe1 N11 C12 C22 94.08(14) . . . . ?
C21 N11 C12 C62 97.37(17) . . . . ?
Fe1 N11 C12 C62 -81.14(15) . . . . ?
C62 C12 C22 C32 -1.6(2) . . . . ?
N11 C12 C22 C32 -176.70(13) . . . . ?
C62 C12 C22 C72 178.35(15) . . . . ?
N11 C12 C22 C72 3.2(2) . . . . ?
C12 C22 C32 C42 1.1(2) . . . . ?
C72 C22 C32 C42 -178.83(15) . . . . ?
C22 C32 C42 C52 0.0(3) . . . . ?
C32 C42 C52 C62 -0.7(3) . . . . ?
C42 C52 C62 C12 0.3(3) . . . . ?
C42 C52 C62 C82 -179.88(17) . . . . ?
C22 C12 C62 C52 0.9(2) . . . . ?
N11 C12 C62 C52 176.06(14) . . . . ?
C22 C12 C62 C82 -178.95(15) . . . . ?
N11 C12 C62 C82 -3.8(2) . . . . ?
Fe1 C14 Si14 C34 -21.7(4) . . . . ?
Fe1 C14 Si14 C44 -156.9(2) . . . . ?
Fe1 C14 Si14 C24 91.5(3) . . . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.278
_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_007c-19063
_database_code_depnum_ccdc_archive 'CCDC 2009740'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_vrf_PLAT910_007c-19063          
;
PROBLEM:
RESPONSE: The crystal was removed from the diffractomter 
before additional frames could be collected. However,
The data to parameter ratio is already high.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C26 H38 Fe N2 Si, 0.69(C4 H8 O), 0.31(C4 H10 O), 0.5(C4 H8 O), C12 H24 O K
;
_chemical_formula_sum            'C44 H74.63 Fe K N2 O7.50 Si'
_chemical_formula_weight         874.72

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      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                   12.7212(4)
_cell_length_b                   13.5703(4)
_cell_length_c                   14.5849(5)
_cell_angle_alpha                73.777(2)
_cell_angle_beta                 85.650(3)
_cell_angle_gamma                86.169(2)
_cell_volume                     2407.84(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    16989
_cell_measurement_theta_min      3.0680
_cell_measurement_theta_max      25.6410

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             943
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
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                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8
_diffrn_reflns_number            42600
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         25.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9163
_reflns_number_gt                8132
_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 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_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. 

The coordinating solvents on the 18-crown-6 are all disordered. The THF with
atom labels that contain the suffix "C" are discorded across the crystallographic
inversion center. The model is constrained to have ideal geometries; the thermal
parameters are restrained to behave as a rigid group with similar values.
The site occupancy was constrained to a value of 0.5

There is a mix of ether and THF at the other axial position of the 18-crown-6.
These positions were found in the difference map. The thermal
parameters in the model are restrained to behave as a rigid group with similar values.
The site occupancy were freely refined to values of 0.69/0.31.

All hydrogen atoms in the disordered model were geometrically placed in 
expected locations.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+2.6514P] 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         9163
_refine_ls_number_parameters     583
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.044
_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 0.88191(2) 0.65900(2) 0.77886(2) 0.01827(8) Uani 1 1 d . . . . .
N11 N 0.76865(13) 0.56461(12) 0.81304(12) 0.0194(3) Uani 1 1 d . . . . .
N21 N 0.79241(13) 0.78017(12) 0.77774(12) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.58479(17) 0.50913(17) 0.83943(17) 0.0276(5) Uani 1 1 d . . . . .
H11C H 0.6210 0.4463 0.8301 0.041 Uiso 1 1 calc R U . . .
H11D H 0.5297 0.5323 0.7937 0.041 Uiso 1 1 calc R U . . .
H11E H 0.5527 0.4952 0.9047 0.041 Uiso 1 1 calc R U . . .
C21 C 0.66400(15) 0.59241(15) 0.82351(14) 0.0194(4) Uani 1 1 d . . . . .
C31 C 0.62531(15) 0.69412(15) 0.81800(13) 0.0181(4) Uani 1 1 d . . . . .
C41 C 0.68616(15) 0.78243(15) 0.79972(13) 0.0182(4) Uani 1 1 d . . . . .
C51 C 0.63127(17) 0.88496(16) 0.80186(17) 0.0278(5) Uani 1 1 d . . . . .
H51A H 0.5984 0.8796 0.8659 0.042 Uiso 1 1 calc R U . . .
H51B H 0.5769 0.9030 0.7550 0.042 Uiso 1 1 calc R U . . .
H51C H 0.6832 0.9383 0.7860 0.042 Uiso 1 1 calc R U . . .
C61 C 0.50592(16) 0.70910(17) 0.83370(16) 0.0267(5) Uani 1 1 d . . . . .
H61A H 0.4887 0.7783 0.8405 0.040 Uiso 1 1 calc R U . . .
H61B H 0.4811 0.6580 0.8919 0.040 Uiso 1 1 calc R U . . .
H61C H 0.4713 0.7006 0.7788 0.040 Uiso 1 1 calc R U . . .
C22 C 0.80440(19) 0.41262(17) 0.94680(16) 0.0280(5) Uani 1 1 d . . . . .
C32 C 0.8435(2) 0.31108(18) 0.97880(18) 0.0382(6) Uani 1 1 d . . . . .
H32 H 0.8463 0.2797 1.0456 0.046 Uiso 1 1 calc R U . . .
C42 C 0.8783(2) 0.25494(18) 0.91520(19) 0.0363(6) Uani 1 1 d . . . . .
H42 H 0.9044 0.1858 0.9383 0.044 Uiso 1 1 calc R U . . .
C52 C 0.87476(17) 0.30007(17) 0.81852(17) 0.0279(5) Uani 1 1 d . . . . .
H52 H 0.8981 0.2613 0.7751 0.033 Uiso 1 1 calc R U . . .
C62 C 0.83738(16) 0.40200(16) 0.78273(15) 0.0222(4) Uani 1 1 d . . . . .
C72 C 0.80237(15) 0.45893(15) 0.84711(14) 0.0199(4) Uani 1 1 d . . . . .
C82 C 0.7688(2) 0.47373(19) 1.01610(16) 0.0381(6) Uani 1 1 d . . . . .
H82A H 0.8025 0.5399 0.9967 0.057 Uiso 1 1 calc R U . . .
H82B H 0.7888 0.4355 1.0804 0.057 Uiso 1 1 calc R U . . .
H82C H 0.6920 0.4856 1.0163 0.057 Uiso 1 1 calc R U . . .
C13 C 0.85006(15) 0.86947(15) 0.76979(15) 0.0199(4) Uani 1 1 d . . . . .
C23 C 0.88571(18) 0.88733(18) 0.85284(16) 0.0288(5) Uani 1 1 d . . . . .
C33 C 0.94561(19) 0.97230(19) 0.84384(17) 0.0327(5) Uani 1 1 d . . . . .
H33 H 0.9693 0.9849 0.8996 0.039 Uiso 1 1 calc R U . . .
C43 C 0.97111(17) 1.03865(17) 0.75486(17) 0.0278(5) Uani 1 1 d . . . . .
H43 H 1.0125 1.0959 0.7497 0.033 Uiso 1 1 calc R U . . .
C53 C 0.93600(16) 1.02117(16) 0.67356(16) 0.0247(4) Uani 1 1 d . . . . .
H53 H 0.9537 1.0668 0.6127 0.030 Uiso 1 1 calc R U . . .
C63 C 0.87479(15) 0.93735(15) 0.67946(14) 0.0199(4) Uani 1 1 d . . . . .
C73 C 0.8604(2) 0.8140(2) 0.94922(17) 0.0470(7) Uani 1 1 d . . . . .
H73A H 0.7838 0.8148 0.9630 0.070 Uiso 1 1 calc R U . . .
H73B H 0.8943 0.8350 0.9984 0.070 Uiso 1 1 calc R U . . .
H73C H 0.8865 0.7445 0.9490 0.070 Uiso 1 1 calc R U . . .
C83 C 0.83478(18) 0.92000(16) 0.59105(15) 0.0271(5) Uani 1 1 d . . . . .
H83A H 0.8548 0.8497 0.5886 0.041 Uiso 1 1 calc R U . . .
H83B H 0.8657 0.9689 0.5343 0.041 Uiso 1 1 calc R U . . .
H83C H 0.7577 0.9300 0.5927 0.041 Uiso 1 1 calc R U . . .
C34 C 1.1026(2) 0.81082(19) 0.6025(2) 0.0422(6) Uani 1 1 d . . . . .
H34A H 1.0370 0.8179 0.5695 0.063 Uiso 1 1 calc R U . . .
H34B H 1.1612 0.8347 0.5555 0.063 Uiso 1 1 calc R U . . .
H34C H 1.0956 0.8522 0.6482 0.063 Uiso 1 1 calc R U . . .
C44 C 1.11990(19) 0.5948(2) 0.58046(17) 0.0349(5) Uani 1 1 d . . . . .
H44A H 1.1418 0.5231 0.6101 0.052 Uiso 1 1 calc R U . . .
H44B H 1.1661 0.6226 0.5234 0.052 Uiso 1 1 calc R U . . .
H44C H 1.0468 0.5986 0.5623 0.052 Uiso 1 1 calc R U . . .
Si14 Si 1.12938(4) 0.67221(4) 0.66804(4) 0.02024(13) Uani 1 1 d . . . . .
K1A K 0.6037(3) 0.7875(2) 0.3098(2) 0.0230(3) Uani 0.474(3) 1 d . . P A 1
O10 O 0.69275(12) 0.71444(11) 0.15460(10) 0.0248(3) Uani 1 1 d . . . . .
O20 O 0.47398(12) 0.75632(12) 0.17120(10) 0.0277(3) Uani 1 1 d . . . . .
O30 O 0.39103(11) 0.84456(11) 0.31425(11) 0.0272(3) Uani 1 1 d . . . . .
O40 O 0.49389(12) 0.79703(11) 0.48671(10) 0.0262(3) Uani 1 1 d . . . . .
O50 O 0.71258(12) 0.75003(11) 0.47938(10) 0.0242(3) Uani 1 1 d . . . . .
O60 O 0.79904(11) 0.67839(12) 0.32518(10) 0.0271(3) Uani 1 1 d . . . . .
C10 C 0.62127(18) 0.67928(18) 0.10094(16) 0.0295(5) Uani 1 1 d . . . . .
H10A H 0.5983 0.6102 0.1372 0.035 Uiso 1 1 calc R U . . .
H10B H 0.6568 0.6744 0.0395 0.035 Uiso 1 1 calc R U . . .
C20 C 0.52738(19) 0.75349(19) 0.08244(15) 0.0315(5) Uani 1 1 d . . . . .
H20A H 0.5506 0.8229 0.0474 0.038 Uiso 1 1 calc R U . . .
H20B H 0.4789 0.7318 0.0425 0.038 Uiso 1 1 calc R U . . .
C30 C 0.38251(19) 0.82496(19) 0.15780(17) 0.0342(5) Uani 1 1 d . . . . .
H30A H 0.3363 0.8074 0.1136 0.041 Uiso 1 1 calc R U . . .
H30B H 0.4038 0.8964 0.1294 0.041 Uiso 1 1 calc R U . . .
C40 C 0.32417(18) 0.81587(19) 0.25264(17) 0.0324(5) Uani 1 1 d . . . . .
H40A H 0.2594 0.8613 0.2442 0.039 Uiso 1 1 calc R U . . .
H40B H 0.3033 0.7443 0.2813 0.039 Uiso 1 1 calc R U . . .
C50 C 0.33649(18) 0.84461(18) 0.40320(17) 0.0317(5) Uani 1 1 d . . . . .
H50A H 0.3106 0.7755 0.4352 0.038 Uiso 1 1 calc R U . . .
H50B H 0.2750 0.8943 0.3923 0.038 Uiso 1 1 calc R U . . .
C60 C 0.41115(18) 0.87411(18) 0.46531(18) 0.0328(5) Uani 1 1 d . . . . .
H60A H 0.4407 0.9412 0.4315 0.039 Uiso 1 1 calc R U . . .
H60B H 0.3730 0.8806 0.5252 0.039 Uiso 1 1 calc R U . . .
C70 C 0.56146(18) 0.81238(18) 0.55506(16) 0.0296(5) Uani 1 1 d . . . . .
H70A H 0.5211 0.8068 0.6169 0.036 Uiso 1 1 calc R U . . .
H70B H 0.5898 0.8818 0.5323 0.036 Uiso 1 1 calc R U . . .
C80 C 0.65037(18) 0.73219(17) 0.56778(15) 0.0277(5) Uani 1 1 d . . . . .
H80A H 0.6941 0.7369 0.6196 0.033 Uiso 1 1 calc R U . . .
H80B H 0.6221 0.6627 0.5851 0.033 Uiso 1 1 calc R U . . .
C90 C 0.80344(18) 0.68118(17) 0.48645(16) 0.0287(5) Uani 1 1 d . . . . .
H90A H 0.7816 0.6093 0.5060 0.034 Uiso 1 1 calc R U . . .
H90B H 0.8489 0.6905 0.5352 0.034 Uiso 1 1 calc R U . . .
C100 C 0.86313(17) 0.70311(19) 0.39104(17) 0.0304(5) Uani 1 1 d . . . . .
H10C H 0.8797 0.7766 0.3687 0.037 Uiso 1 1 calc R U . . .
H10D H 0.9303 0.6612 0.3960 0.037 Uiso 1 1 calc R U . . .
C14 C 1.04115(16) 0.62855(17) 0.77503(15) 0.0257(4) Uani 1 1 d . . . . .
H14A H 1.0682 0.6552 0.8249 0.031 Uiso 1 1 calc R U . . .
H14B H 1.0518 0.5528 0.7967 0.031 Uiso 1 1 calc R U . . .
C24 C 1.27349(16) 0.66495(18) 0.69484(16) 0.0275(5) Uani 1 1 d . . . . .
H24A H 1.2965 0.5931 0.7230 0.041 Uiso 1 1 calc R U . . .
H24B H 1.2826 0.7049 0.7400 0.041 Uiso 1 1 calc R U . . .
H24C H 1.3160 0.6931 0.6354 0.041 Uiso 1 1 calc R U . . .
C92 C 0.83398(19) 0.45016(18) 0.67689(16) 0.0318(5) Uani 1 1 d . . . . .
H92A H 0.7619 0.4765 0.6615 0.048 Uiso 1 1 calc R U . . .
H92B H 0.8558 0.3986 0.6429 0.048 Uiso 1 1 calc R U . . .
H92C H 0.8820 0.5069 0.6571 0.048 Uiso 1 1 calc R U . . .
K2A K 0.5935(2) 0.7543(2) 0.3229(2) 0.0230(3) Uani 0.526(3) 1 d . . P A 2
O1A O 0.6526(3) 0.9707(4) 0.2301(4) 0.0756(15) Uani 0.687(6) 1 d . U P A 1
O2A O 0.7056(16) 0.9280(9) 0.2383(8) 0.110(5) Uani 0.313(6) 1 d . U P A 2
C120 C 0.78403(18) 0.64655(17) 0.17481(16) 0.0275(5) Uani 1 1 d . . . . .
H12A H 0.8231 0.6435 0.1143 0.033 Uiso 1 1 calc R U . . .
H12B H 0.7625 0.5765 0.2094 0.033 Uiso 1 1 calc R U . . .
C110 C 0.85348(17) 0.68464(18) 0.23468(16) 0.0285(5) Uani 1 1 d . . . . .
H11A H 0.9203 0.6422 0.2436 0.034 Uiso 1 1 calc R U . . .
H11B H 0.8706 0.7567 0.2025 0.034 Uiso 1 1 calc R U . . .
C1A C 0.7138(6) 1.0237(6) 0.2755(5) 0.0597(19) Uani 0.687(6) 1 d D U P A 1
H1AA H 0.7670 0.9777 0.3149 0.072 Uiso 0.687(6) 1 calc R U P A 1
H1AB H 0.6697 1.0609 0.3152 0.072 Uiso 0.687(6) 1 calc R U P A 1
C1B C 0.7268(9) 1.0503(9) 0.2361(8) 0.031(2) Uani 0.313(6) 1 d D U P A 2
H1BA H 0.7978 1.0734 0.2095 0.037 Uiso 0.313(6) 1 calc R U P A 2
H1BB H 0.6707 1.1011 0.2073 0.037 Uiso 0.313(6) 1 calc R U P A 2
C2A C 0.7640(4) 1.0963(4) 0.1866(4) 0.0516(13) Uani 0.687(6) 1 d D U P A 1
H2AA H 0.8369 1.1101 0.1971 0.062 Uiso 0.687(6) 1 calc R U P A 1
H2AB H 0.7222 1.1623 0.1681 0.062 Uiso 0.687(6) 1 calc R U P A 1
C2B C 0.7167(9) 1.0137(7) 0.3424(8) 0.050(3) Uani 0.313(6) 1 d D U P A 2
H2BA H 0.7257 1.0711 0.3692 0.075 Uiso 0.313(6) 1 calc R U P A 2
H2BB H 0.6467 0.9865 0.3629 0.075 Uiso 0.313(6) 1 calc R U P A 2
H2BC H 0.7710 0.9594 0.3651 0.075 Uiso 0.313(6) 1 calc R U P A 2
C3A C 0.7633(4) 1.0388(4) 0.1102(3) 0.0572(14) Uani 0.687(6) 1 d D U P A 1
H3AA H 0.7709 1.0860 0.0450 0.069 Uiso 0.687(6) 1 calc R U P A 1
H3AB H 0.8200 0.9840 0.1182 0.069 Uiso 0.687(6) 1 calc R U P A 1
C3B C 0.7458(13) 0.9883(9) 0.0501(8) 0.089(5) Uani 0.313(6) 1 d D U P A 2
H3BA H 0.6931 1.0259 0.0059 0.134 Uiso 0.313(6) 1 calc R U P A 2
H3BB H 0.8073 1.0300 0.0435 0.134 Uiso 0.313(6) 1 calc R U P A 2
H3BC H 0.7676 0.9236 0.0350 0.134 Uiso 0.313(6) 1 calc R U P A 2
C4A C 0.6581(4) 0.9956(6) 0.1298(7) 0.084(3) Uani 0.687(6) 1 d D U P A 1
H4AA H 0.6019 1.0469 0.1020 0.100 Uiso 0.687(6) 1 calc R U P A 1
H4AB H 0.6550 0.9340 0.1065 0.100 Uiso 0.687(6) 1 calc R U P A 1
C4B C 0.704(2) 0.9684(13) 0.1386(12) 0.129(7) Uani 0.313(6) 1 d . U P A 2
H4BA H 0.6404 0.9358 0.1291 0.154 Uiso 0.313(6) 1 calc R U P A 2
H4BB H 0.6790 1.0393 0.1373 0.154 Uiso 0.313(6) 1 calc R U P A 2
O1C O 0.5686(4) 0.5194(4) 0.4273(3) 0.095(2) Uani 0.5 1 d G U P B -1
C1C C 0.4621(6) 0.5637(3) 0.4228(3) 0.0482(14) Uani 0.5 1 d G U P B -1
H1CA H 0.4216 0.5364 0.3808 0.058 Uiso 0.5 1 calc R U P B -1
H1CB H 0.4625 0.6394 0.3973 0.058 Uiso 0.5 1 calc R U P B -1
C2C C 0.4130(3) 0.5337(4) 0.5256(4) 0.057(2) Uani 0.5 1 d G U P B -1
H2CA H 0.3357 0.5276 0.5269 0.068 Uiso 0.5 1 calc R U P B -1
H2CB H 0.4278 0.5839 0.5604 0.068 Uiso 0.5 1 calc R U P B -1
C3C C 0.4698(4) 0.4288(3) 0.5675(2) 0.0256(10) Uani 0.5 1 d G U P B -1
H3CA H 0.4705 0.4119 0.6381 0.031 Uiso 0.5 1 calc R U P B -1
H3CB H 0.4368 0.3732 0.5498 0.031 Uiso 0.5 1 calc R U P B -1
C4C C 0.5812(3) 0.4470(4) 0.5198(4) 0.0415(15) Uani 0.5 1 d G U P B -1
H4CA H 0.6250 0.4753 0.5588 0.050 Uiso 0.5 1 calc R U P B -1
H4CB H 0.6157 0.3818 0.5126 0.050 Uiso 0.5 1 calc R U P B -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 1.9334(17) . ?
Fe1 N11 1.9354(16) . ?
Fe1 C14 2.040(2) . ?
N11 C21 1.368(3) . ?
N11 C72 1.428(3) . ?
N21 C41 1.366(3) . ?
N21 C13 1.431(3) . ?
C11 C21 1.522(3) . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C21 C31 1.417(3) . ?
C31 C41 1.421(3) . ?
C31 C61 1.527(3) . ?
C41 C51 1.522(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C22 C32 1.396(3) . ?
C22 C72 1.415(3) . ?
C22 C82 1.504(3) . ?
C32 C42 1.387(4) . ?
C32 H32 0.9500 . ?
C42 C52 1.374(3) . ?
C42 H42 0.9500 . ?
C52 C62 1.399(3) . ?
C52 H52 0.9500 . ?
C62 C72 1.405(3) . ?
C62 C92 1.502(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C63 1.407(3) . ?
C13 C23 1.412(3) . ?
C23 C33 1.395(3) . ?
C23 C73 1.504(3) . ?
C33 C43 1.387(3) . ?
C33 H33 0.9500 . ?
C43 C53 1.383(3) . ?
C43 H43 0.9500 . ?
C53 C63 1.400(3) . ?
C53 H53 0.9500 . ?
C63 C83 1.504(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C34 Si14 1.878(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 Si14 1.881(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Si14 C14 1.831(2) . ?
Si14 C24 1.894(2) . ?
K1A O1A 2.530(6) . ?
K1A O30 2.765(4) . ?
K1A O60 2.798(4) . ?
K1A O50 2.831(4) . ?
K1A O20 2.840(4) . ?
K1A O10 2.847(4) . ?
O10 C10 1.429(3) . ?
O10 C120 1.429(3) . ?
O10 K2A 2.845(3) . ?
O20 C20 1.425(3) . ?
O20 C30 1.431(3) . ?
O20 K2A 2.771(3) . ?
O30 C50 1.424(3) . ?
O30 C40 1.428(3) . ?
O30 K2A 2.773(3) . ?
O40 C60 1.421(3) . ?
O40 C70 1.430(3) . ?
O40 K2A 2.805(3) . ?
O50 C90 1.428(3) . ?
O50 C80 1.430(3) . ?
O50 K2A 2.819(3) . ?
O60 C110 1.427(3) . ?
O60 C100 1.427(3) . ?
O60 K2A 2.745(3) . ?
C10 C20 1.500(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C40 1.497(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 C60 1.506(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C70 C80 1.501(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C90 C100 1.497(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
K2A O2A 2.769(12) . ?
O1A C4A 1.403(9) . ?
O1A C1A 1.408(8) . ?
O2A C4B 1.405(19) . ?
O2A C1B 1.691(15) . ?
C120 C110 1.497(3) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C1A C2A 1.518(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B C2B 1.488(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2A C3A 1.530(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3A C4A 1.473(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3B C4B 1.32(2) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O1C C4C 1.4430 . ?
O1C C1C 1.4434 . ?
C1C C2C 1.5355 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.5386 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.5348 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 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 95.23(7) . . ?
N21 Fe1 C14 134.25(8) . . ?
N11 Fe1 C14 129.39(8) . . ?
C21 N11 C72 119.15(16) . . ?
C21 N11 Fe1 125.02(13) . . ?
C72 N11 Fe1 114.64(12) . . ?
C41 N21 C13 119.49(17) . . ?
C41 N21 Fe1 126.06(13) . . ?
C13 N21 Fe1 113.39(12) . . ?
C21 C11 H11C 109.5 . . ?
C21 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C21 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N11 C21 C31 123.90(17) . . ?
N11 C21 C11 117.67(18) . . ?
C31 C21 C11 118.41(18) . . ?
C21 C31 C41 126.65(18) . . ?
C21 C31 C61 115.97(17) . . ?
C41 C31 C61 117.38(18) . . ?
N21 C41 C31 122.76(18) . . ?
N21 C41 C51 117.95(17) . . ?
C31 C41 C51 119.27(17) . . ?
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 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C32 C22 C72 118.7(2) . . ?
C32 C22 C82 121.1(2) . . ?
C72 C22 C82 120.13(19) . . ?
C42 C32 C22 121.4(2) . . ?
C42 C32 H32 119.3 . . ?
C22 C32 H32 119.3 . . ?
C52 C42 C32 119.5(2) . . ?
C52 C42 H42 120.2 . . ?
C32 C42 H42 120.2 . . ?
C42 C52 C62 121.3(2) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C52 C62 C72 119.18(19) . . ?
C52 C62 C92 120.7(2) . . ?
C72 C62 C92 120.16(19) . . ?
C62 C72 C22 119.87(19) . . ?
C62 C72 N11 120.66(18) . . ?
C22 C72 N11 119.42(18) . . ?
C22 C82 H82A 109.5 . . ?
C22 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C22 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C13 C23 119.91(18) . . ?
C63 C13 N21 120.38(18) . . ?
C23 C13 N21 119.67(18) . . ?
C33 C23 C13 119.2(2) . . ?
C33 C23 C73 121.0(2) . . ?
C13 C23 C73 119.85(19) . . ?
C43 C33 C23 121.0(2) . . ?
C43 C33 H33 119.5 . . ?
C23 C33 H33 119.5 . . ?
C53 C43 C33 119.72(19) . . ?
C53 C43 H43 120.1 . . ?
C33 C43 H43 120.1 . . ?
C43 C53 C63 121.09(19) . . ?
C43 C53 H53 119.5 . . ?
C63 C53 H53 119.5 . . ?
C53 C63 C13 119.05(19) . . ?
C53 C63 C83 120.88(18) . . ?
C13 C63 C83 120.06(18) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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 . . ?
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 . . ?
C14 Si14 C34 112.80(11) . . ?
C14 Si14 C44 112.25(11) . . ?
C34 Si14 C44 107.32(13) . . ?
C14 Si14 C24 113.43(10) . . ?
C34 Si14 C24 104.04(11) . . ?
C44 Si14 C24 106.39(11) . . ?
O1A K1A O30 91.77(13) . . ?
O1A K1A O60 103.20(14) . . ?
O30 K1A O60 165.00(11) . . ?
O1A K1A O50 99.59(15) . . ?
O30 K1A O50 118.98(13) . . ?
O60 K1A O50 59.98(8) . . ?
O1A K1A O20 99.90(15) . . ?
O30 K1A O20 59.73(8) . . ?
O60 K1A O20 115.60(12) . . ?
O50 K1A O20 160.50(11) . . ?
O1A K1A O10 93.47(15) . . ?
O30 K1A O10 118.69(13) . . ?
O60 K1A O10 60.13(8) . . ?
O50 K1A O10 120.11(12) . . ?
O20 K1A O10 59.19(8) . . ?
C10 O10 C120 111.71(16) . . ?
C10 O10 K2A 112.62(13) . . ?
C120 O10 K2A 111.98(13) . . ?
C10 O10 K1A 116.99(14) . . ?
C120 O10 K1A 115.36(13) . . ?
C20 O20 C30 111.84(17) . . ?
C20 O20 K2A 118.51(14) . . ?
C30 O20 K2A 116.53(14) . . ?
C20 O20 K1A 115.32(14) . . ?
C30 O20 K1A 112.44(14) . . ?
C50 O30 C40 111.20(17) . . ?
C50 O30 K1A 119.46(14) . . ?
C40 O30 K1A 119.55(15) . . ?
C50 O30 K2A 116.54(13) . . ?
C40 O30 K2A 115.66(14) . . ?
C60 O40 C70 112.54(17) . . ?
C60 O40 K2A 112.90(14) . . ?
C70 O40 K2A 116.50(13) . . ?
C60 O40 K1A 108.03(14) . . ?
C70 O40 K1A 113.47(14) . . ?
C90 O50 C80 111.90(16) . . ?
C90 O50 K2A 112.74(13) . . ?
C80 O50 K2A 112.97(13) . . ?
C90 O50 K1A 116.01(13) . . ?
C80 O50 K1A 117.30(14) . . ?
C110 O60 C100 112.74(17) . . ?
C110 O60 K2A 116.82(14) . . ?
C100 O60 K2A 116.38(14) . . ?
C110 O60 K1A 113.00(14) . . ?
C100 O60 K1A 112.67(14) . . ?
O10 C10 C20 109.04(18) . . ?
O10 C10 H10A 109.9 . . ?
C20 C10 H10A 109.9 . . ?
O10 C10 H10B 109.9 . . ?
C20 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O20 C20 C10 109.40(18) . . ?
O20 C20 H20A 109.8 . . ?
C10 C20 H20A 109.8 . . ?
O20 C20 H20B 109.8 . . ?
C10 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O20 C30 C40 108.99(18) . . ?
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 108.99(18) . . ?
O30 C40 H40A 109.9 . . ?
C30 C40 H40A 109.9 . . ?
O30 C40 H40B 109.9 . . ?
C30 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O30 C50 C60 108.74(18) . . ?
O30 C50 H50A 109.9 . . ?
C60 C50 H50A 109.9 . . ?
O30 C50 H50B 109.9 . . ?
C60 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
O40 C60 C50 108.82(18) . . ?
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 108.72(17) . . ?
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 107.87(17) . . ?
O50 C80 H80A 110.1 . . ?
C70 C80 H80A 110.1 . . ?
O50 C80 H80B 110.1 . . ?
C70 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
O50 C90 C100 108.76(17) . . ?
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 108.16(18) . . ?
O60 C100 H10C 110.1 . . ?
C90 C100 H10C 110.1 . . ?
O60 C100 H10D 110.1 . . ?
C90 C100 H10D 110.1 . . ?
H10C C100 H10D 108.4 . . ?
Si14 C14 Fe1 124.06(11) . . ?
Si14 C14 H14A 106.3 . . ?
Fe1 C14 H14A 106.3 . . ?
Si14 C14 H14B 106.3 . . ?
Fe1 C14 H14B 106.3 . . ?
H14A C14 H14B 106.4 . . ?
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 . . ?
C62 C92 H92A 109.5 . . ?
C62 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C62 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O60 K2A O2A 77.0(4) . . ?
O60 K2A O20 119.75(12) . . ?
O2A K2A O20 98.8(3) . . ?
O60 K2A O30 175.99(12) . . ?
O2A K2A O30 99.0(4) . . ?
O20 K2A O30 60.47(8) . . ?
O60 K2A O40 120.03(11) . . ?
O2A K2A O40 103.3(3) . . ?
O20 K2A O40 119.34(11) . . ?
O30 K2A O40 60.66(8) . . ?
O60 K2A O50 60.74(7) . . ?
O2A K2A O50 82.1(3) . . ?
O20 K2A O50 179.00(12) . . ?
O30 K2A O50 119.11(12) . . ?
O40 K2A O50 60.02(7) . . ?
C4A O1A C1A 119.2(6) . . ?
C4A O1A K1A 113.4(4) . . ?
C1A O1A K1A 121.3(5) . . ?
C4B O2A C1B 83.9(9) . . ?
C4B O2A K2A 117.8(9) . . ?
C1B O2A K2A 146.8(9) . . ?
O10 C120 C110 109.31(18) . . ?
O10 C120 H12A 109.8 . . ?
C110 C120 H12A 109.8 . . ?
O10 C120 H12B 109.8 . . ?
C110 C120 H12B 109.8 . . ?
H12A C120 H12B 108.3 . . ?
O60 C110 C120 108.58(17) . . ?
O60 C110 H11A 110.0 . . ?
C120 C110 H11A 110.0 . . ?
O60 C110 H11B 110.0 . . ?
C120 C110 H11B 110.0 . . ?
H11A C110 H11B 108.4 . . ?
O1A C1A C2A 98.2(5) . . ?
O1A C1A K1A 38.4(4) . . ?
C2A C1A K1A 131.1(4) . . ?
O1A C1A H1AA 112.1 . . ?
C2A C1A H1AA 112.1 . . ?
K1A C1A H1AA 79.6 . . ?
O1A C1A H1AB 112.1 . . ?
C2A C1A H1AB 112.1 . . ?
K1A C1A H1AB 106.9 . . ?
H1AA C1A H1AB 109.8 . . ?
C2B C1B O2A 86.0(8) . . ?
C2B C1B H1BA 114.3 . . ?
O2A C1B H1BA 114.3 . . ?
C2B C1B H1BB 114.3 . . ?
O2A C1B H1BB 114.3 . . ?
H1BA C1B H1BB 111.5 . . ?
C1A C2A C3A 103.9(4) . . ?
C1A C2A H2AA 111.0 . . ?
C3A C2A H2AA 111.0 . . ?
C1A C2A H2AB 111.0 . . ?
C3A C2A H2AB 111.0 . . ?
H2AA C2A H2AB 109.0 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C4A C3A C2A 101.6(5) . . ?
C4A C3A H3AA 111.4 . . ?
C2A C3A H3AA 111.4 . . ?
C4A C3A H3AB 111.4 . . ?
C2A C3A H3AB 111.4 . . ?
H3AA C3A H3AB 109.3 . . ?
C4B C3B H3BA 109.5 . . ?
C4B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C4B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
O1A C4A C3A 99.1(5) . . ?
O1A C4A K1A 44.0(3) . . ?
C3A C4A K1A 122.9(5) . . ?
O1A C4A H4AA 112.0 . . ?
C3A C4A H4AA 112.0 . . ?
K1A C4A H4AA 121.4 . . ?
O1A C4A H4AB 112.0 . . ?
C3A C4A H4AB 112.0 . . ?
K1A C4A H4AB 68.7 . . ?
H4AA C4A H4AB 109.6 . . ?
C3B C4B O2A 155(3) . . ?
C3B C4B H4BA 97.8 . . ?
O2A C4B H4BA 97.8 . . ?
C3B C4B H4BB 97.8 . . ?
O2A C4B H4BB 97.8 . . ?
H4BA C4B H4BB 103.7 . . ?
C4C O1C C1C 109.5 . . ?
O1C C1C C2C 106.4 . . ?
O1C C1C H1CA 110.5 . . ?
C2C C1C H1CA 110.5 . . ?
O1C C1C H1CB 110.5 . . ?
C2C C1C H1CB 110.5 . . ?
H1CA C1C H1CB 108.6 . . ?
C1C C2C C3C 101.5 . . ?
C1C C2C H2CA 111.5 . . ?
C3C C2C H2CA 111.5 . . ?
C1C C2C H2CB 111.5 . . ?
C3C C2C H2CB 111.5 . . ?
H2CA C2C H2CB 109.3 . . ?
C4C C3C C2C 101.5 . . ?
C4C C3C H3CA 111.5 . . ?
C2C C3C H3CA 111.5 . . ?
C4C C3C H3CB 111.5 . . ?
C2C C3C H3CB 111.5 . . ?
H3CA C3C H3CB 109.3 . . ?
O1C C4C C3C 106.4 . . ?
O1C C4C H4CA 110.4 . . ?
C3C C4C H4CA 110.4 . . ?
O1C C4C H4CB 110.4 . . ?
C3C C4C H4CB 110.4 . . ?
H4CA C4C H4CB 108.6 . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_007c-20026
_database_code_depnum_ccdc_archive 'CCDC 2009741'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_vrf_PLAT910_007c-20026          
;
PROBLEM:
RESPONSE: The crystal was destroyed before additional frames could be collected to overcome
this alert. However, 11850 independent reflections were collected which achieved 
a data/parameter ratio of ~20. 
;

_vrf_PLAT112_007c-20026          
;
PROBLEM:
RESPONSE: The centering condition is not completely met. Solving in a C-center monoclinic 
setting results in a disordered model with worse metrics.  
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H64 Fe2 N4 S Si, 0.5(C5 H12)'
_chemical_formula_sum            'C50.50 H70 Fe2 N4 S Si'
_chemical_formula_weight         904.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2840(3)
_cell_length_b                   14.0745(3)
_cell_length_c                   22.2861(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.457(2)
_cell_angle_gamma                90
_cell_volume                     4779.57(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    29297
_cell_measurement_theta_min      3.0180
_cell_measurement_theta_max      28.5200

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
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                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8
_diffrn_reflns_number            84929
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11850
_reflns_number_gt                9521
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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. The only exception is H1 which was found 
in the difference map and freely refined.

The pentane crystallized near the inversion center. The best model was
obtained by suppressing the special position constraints and placing
a whole model pentane (see Guzei, I. A. (2014). J. Appl. Crystallogr. 47, 806-809).
The model was then allowed to freely refine at half occupancy.

Several reflections were improperly recorded and omitted from the refinement. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+3.1608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11850
_refine_ls_number_parameters     573
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_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
C1 C 0.33352(10) 0.53246(11) 0.67211(6) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.3191(14) 0.5994(16) 0.6673(10) 0.035(6) Uiso 1 1 d . . . . .
Si1 Si 0.45470(3) 0.51933(3) 0.68153(2) 0.01583(9) Uani 1 1 d . . . . .
C2 C 0.49844(11) 0.49873(12) 0.76174(7) 0.0218(3) Uani 1 1 d . . . . .
H2A H 0.5627 0.4967 0.7640 0.033 Uiso 1 1 calc R U . . .
H2B H 0.4760 0.4382 0.7759 0.033 Uiso 1 1 calc R U . . .
H2C H 0.4794 0.5505 0.7871 0.033 Uiso 1 1 calc R U . . .
C3 C 0.50387(11) 0.63444(12) 0.65843(8) 0.0232(3) Uani 1 1 d . . . . .
H3A H 0.4821 0.6863 0.6825 0.035 Uiso 1 1 calc R U . . .
H3B H 0.4872 0.6462 0.6157 0.035 Uiso 1 1 calc R U . . .
H3C H 0.5679 0.6310 0.6650 0.035 Uiso 1 1 calc R U . . .
C4 C 0.50223(12) 0.42620(13) 0.63349(8) 0.0264(4) Uani 1 1 d . . . . .
H4A H 0.4884 0.4417 0.5909 0.040 Uiso 1 1 calc R U . . .
H4B H 0.4771 0.3642 0.6423 0.040 Uiso 1 1 calc R U . . .
H4C H 0.5660 0.4241 0.6421 0.040 Uiso 1 1 calc R U . . .
S1 S 0.12344(2) 0.48227(3) 0.67678(2) 0.01637(8) Uani 1 1 d . . . . .
Fe1 Fe 0.24732(2) 0.50134(2) 0.73254(2) 0.01140(5) Uani 1 1 d . . . . .
Fe2 Fe 0.23105(2) 0.50103(2) 0.61542(2) 0.01217(6) Uani 1 1 d . . . . .
N11 N 0.24815(8) 0.59672(9) 0.79950(5) 0.0147(2) Uani 1 1 d . . . . .
N21 N 0.27092(8) 0.39592(9) 0.79133(5) 0.0145(2) Uani 1 1 d . . . . .
C11 C 0.30720(13) 0.66580(13) 0.89579(8) 0.0283(4) Uani 1 1 d . . . . .
H11A H 0.3610 0.7015 0.8901 0.042 Uiso 1 1 calc R U . . .
H11B H 0.3100 0.6400 0.9367 0.042 Uiso 1 1 calc R U . . .
H11C H 0.2564 0.7081 0.8896 0.042 Uiso 1 1 calc R U . . .
C21 C 0.29827(10) 0.58506(11) 0.85081(7) 0.0171(3) Uani 1 1 d . . . . .
C31 C 0.34126(10) 0.49899(11) 0.86818(7) 0.0167(3) Uani 1 1 d . . . . .
C41 C 0.31830(10) 0.40900(11) 0.84389(7) 0.0163(3) Uani 1 1 d . . . . .
C51 C 0.34678(12) 0.32328(12) 0.88162(7) 0.0250(4) Uani 1 1 d . . . . .
H51A H 0.3106 0.2684 0.8687 0.038 Uiso 1 1 calc R U . . .
H51B H 0.3397 0.3368 0.9241 0.038 Uiso 1 1 calc R U . . .
H51C H 0.4085 0.3092 0.8764 0.038 Uiso 1 1 calc R U . . .
C61 C 0.40998(12) 0.50225(13) 0.92141(8) 0.0252(4) Uani 1 1 d . . . . .
H61A H 0.4393 0.5642 0.9226 0.038 Uiso 1 1 calc R U . . .
H61B H 0.4534 0.4520 0.9171 0.038 Uiso 1 1 calc R U . . .
H61C H 0.3815 0.4926 0.9588 0.038 Uiso 1 1 calc R U . . .
C12 C 0.20219(10) 0.68552(11) 0.79081(7) 0.0167(3) Uani 1 1 d . . . . .
C22 C 0.11293(11) 0.69044(11) 0.80146(7) 0.0183(3) Uani 1 1 d . . . . .
C32 C 0.07035(11) 0.77785(12) 0.79653(7) 0.0219(3) Uani 1 1 d . . . . .
H32 H 0.0099 0.7819 0.8034 0.026 Uiso 1 1 calc R U . . .
C42 C 0.11524(12) 0.85911(12) 0.78166(8) 0.0256(4) Uani 1 1 d . . . . .
H42 H 0.0859 0.9186 0.7790 0.031 Uiso 1 1 calc R U . . .
C52 C 0.20309(12) 0.85315(12) 0.77073(8) 0.0254(4) Uani 1 1 d . . . . .
H52 H 0.2335 0.9092 0.7608 0.030 Uiso 1 1 calc R U . . .
C62 C 0.24779(11) 0.76681(12) 0.77401(7) 0.0204(3) Uani 1 1 d . . . . .
C72 C 0.06414(11) 0.60394(12) 0.82000(8) 0.0235(3) Uani 1 1 d . . . . .
H72A H 0.0594 0.5582 0.7868 0.035 Uiso 1 1 calc R U . . .
H72B H 0.0052 0.6224 0.8301 0.035 Uiso 1 1 calc R U . . .
H72C H 0.0959 0.5748 0.8552 0.035 Uiso 1 1 calc R U . . .
C82 C 0.34335(11) 0.76317(12) 0.76141(8) 0.0254(4) Uani 1 1 d . . . . .
H82A H 0.3628 0.6969 0.7610 0.038 Uiso 1 1 calc R U . . .
H82B H 0.3784 0.7980 0.7929 0.038 Uiso 1 1 calc R U . . .
H82C H 0.3508 0.7923 0.7222 0.038 Uiso 1 1 calc R U . . .
C13 C 0.23732(10) 0.30205(11) 0.77784(7) 0.0166(3) Uani 1 1 d . . . . .
C23 C 0.15546(11) 0.27657(12) 0.79743(7) 0.0198(3) Uani 1 1 d . . . . .
C43 C 0.12462(12) 0.18441(12) 0.78642(8) 0.0248(4) Uani 1 1 d . . . . .
H43 H 0.0689 0.1664 0.7988 0.030 Uiso 1 1 calc R U . . .
C53 C 0.17435(13) 0.11899(12) 0.75766(9) 0.0284(4) Uani 1 1 d . . . . .
H53 H 0.1532 0.0561 0.7510 0.034 Uiso 1 1 calc R U . . .
C63 C 0.25520(12) 0.14530(12) 0.73850(8) 0.0257(4) Uani 1 1 d . . . . .
H63 H 0.2893 0.0997 0.7193 0.031 Uiso 1 1 calc R U . . .
C73 C 0.28705(11) 0.23733(11) 0.74701(7) 0.0197(3) Uani 1 1 d . . . . .
C83 C 0.10277(12) 0.34620(13) 0.83082(8) 0.0279(4) Uani 1 1 d . . . . .
H83A H 0.1387 0.3704 0.8659 0.042 Uiso 1 1 calc R U . . .
H83B H 0.0507 0.3144 0.8442 0.042 Uiso 1 1 calc R U . . .
H83C H 0.0846 0.3992 0.8041 0.042 Uiso 1 1 calc R U . . .
C93 C 0.37232(11) 0.26666(12) 0.72339(8) 0.0243(3) Uani 1 1 d . . . . .
H93A H 0.3615 0.3171 0.6934 0.037 Uiso 1 1 calc R U . . .
H93B H 0.3989 0.2119 0.7047 0.037 Uiso 1 1 calc R U . . .
H93C H 0.4122 0.2901 0.7567 0.037 Uiso 1 1 calc R U . . .
N14 N 0.20787(8) 0.60650(9) 0.55591(5) 0.0150(2) Uani 1 1 d . . . . .
N24 N 0.22007(8) 0.40504(9) 0.54890(5) 0.0149(2) Uani 1 1 d . . . . .
C34 C 0.12468(12) 0.68262(13) 0.46991(8) 0.0254(4) Uani 1 1 d . . . . .
H34A H 0.0640 0.6978 0.4776 0.038 Uiso 1 1 calc R U . . .
H34B H 0.1281 0.6701 0.4269 0.038 Uiso 1 1 calc R U . . .
H34C H 0.1628 0.7364 0.4820 0.038 Uiso 1 1 calc R U . . .
C44 C 0.15446(10) 0.59523(12) 0.50584(7) 0.0175(3) Uani 1 1 d . . . . .
C54 C 0.12579(10) 0.50584(12) 0.48289(7) 0.0187(3) Uani 1 1 d . . . . .
C64 C 0.16525(10) 0.41796(12) 0.49967(7) 0.0177(3) Uani 1 1 d . . . . .
C74 C 0.14576(12) 0.33445(13) 0.45766(8) 0.0265(4) Uani 1 1 d . . . . .
H74A H 0.1901 0.2849 0.4660 0.040 Uiso 1 1 calc R U . . .
H74B H 0.1470 0.3557 0.4159 0.040 Uiso 1 1 calc R U . . .
H74C H 0.0876 0.3088 0.4640 0.040 Uiso 1 1 calc R U . . .
C84 C 0.05483(12) 0.50542(14) 0.43114(8) 0.0267(4) Uani 1 1 d . . . . .
H84A H 0.0159 0.5601 0.4349 0.040 Uiso 1 1 calc R U . . .
H84B H 0.0207 0.4466 0.4323 0.040 Uiso 1 1 calc R U . . .
H84C H 0.0821 0.5093 0.3929 0.040 Uiso 1 1 calc R U . . .
C15 C 0.24553(10) 0.69836(11) 0.56950(7) 0.0174(3) Uani 1 1 d . . . . .
C25 C 0.20379(11) 0.76265(12) 0.60577(7) 0.0221(3) Uani 1 1 d . . . . .
C35 C 0.24541(13) 0.84892(13) 0.62001(8) 0.0290(4) Uani 1 1 d . . . . .
H35 H 0.2179 0.8933 0.6446 0.035 Uiso 1 1 calc R U . . .
C45 C 0.32586(14) 0.87113(13) 0.59915(8) 0.0305(4) Uani 1 1 d . . . . .
H45 H 0.3538 0.9296 0.6101 0.037 Uiso 1 1 calc R U . . .
C55 C 0.36533(12) 0.80786(12) 0.56231(8) 0.0249(4) Uani 1 1 d . . . . .
H55 H 0.4202 0.8236 0.5476 0.030 Uiso 1 1 calc R U . . .
C65 C 0.32598(10) 0.72137(12) 0.54632(7) 0.0194(3) Uani 1 1 d . . . . .
C75 C 0.11447(12) 0.74171(13) 0.62701(8) 0.0282(4) Uani 1 1 d . . . . .
H75A H 0.0702 0.7453 0.5928 0.042 Uiso 1 1 calc R U . . .
H75B H 0.1008 0.7884 0.6575 0.042 Uiso 1 1 calc R U . . .
H75C H 0.1144 0.6778 0.6445 0.042 Uiso 1 1 calc R U . . .
C85 C 0.36758(11) 0.65351(13) 0.50504(8) 0.0238(3) Uani 1 1 d . . . . .
H85A H 0.3893 0.5978 0.5279 0.036 Uiso 1 1 calc R U . . .
H85B H 0.4166 0.6850 0.4873 0.036 Uiso 1 1 calc R U . . .
H85C H 0.3240 0.6335 0.4730 0.036 Uiso 1 1 calc R U . . .
C16 C 0.26682(10) 0.31660(11) 0.55571(7) 0.0166(3) Uani 1 1 d . . . . .
C26 C 0.23099(11) 0.23997(12) 0.58547(7) 0.0198(3) Uani 1 1 d . . . . .
C36 C 0.27909(12) 0.15596(13) 0.59119(8) 0.0262(4) Uani 1 1 d . . . . .
H36 H 0.2551 0.1028 0.6105 0.031 Uiso 1 1 calc R U . . .
C46 C 0.36147(12) 0.14831(13) 0.56923(8) 0.0261(4) Uani 1 1 d . . . . .
H46 H 0.3945 0.0914 0.5750 0.031 Uiso 1 1 calc R U . . .
C56 C 0.39507(11) 0.22410(12) 0.53886(8) 0.0225(3) Uani 1 1 d . . . . .
H56 H 0.4512 0.2188 0.5236 0.027 Uiso 1 1 calc R U . . .
C66 C 0.34767(11) 0.30798(12) 0.53032(7) 0.0188(3) Uani 1 1 d . . . . .
C76 C 0.14070(11) 0.24551(13) 0.60853(8) 0.0260(4) Uani 1 1 d . . . . .
H76A H 0.1422 0.2887 0.6431 0.039 Uiso 1 1 calc R U . . .
H76B H 0.1227 0.1821 0.6209 0.039 Uiso 1 1 calc R U . . .
H76C H 0.0987 0.2693 0.5765 0.039 Uiso 1 1 calc R U . . .
C86 C 0.37863(11) 0.38590(13) 0.49097(8) 0.0253(4) Uani 1 1 d . . . . .
H86A H 0.3421 0.3870 0.4528 0.038 Uiso 1 1 calc R U . . .
H86B H 0.4399 0.3744 0.4830 0.038 Uiso 1 1 calc R U . . .
H86C H 0.3741 0.4471 0.5114 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1523(8) -0.0083(12) 0.4887(7) 0.086(4) Uani 0.5 1 d D U P A -1
H10A H 0.1952 0.0266 0.4667 0.129 Uiso 0.5 1 calc R U P A -1
H10B H 0.1484 -0.0740 0.4742 0.129 Uiso 0.5 1 calc R U P A -1
H10C H 0.1708 -0.0079 0.5317 0.129 Uiso 0.5 1 calc R U P A -1
C20 C 0.0682(4) 0.0364(4) 0.4790(3) 0.0658(16) Uani 0.5 1 d D U P A -1
H20A H 0.0530 0.0408 0.4351 0.079 Uiso 0.5 1 calc R U P A -1
H20B H 0.0730 0.1020 0.4949 0.079 Uiso 0.5 1 calc R U P A -1
C30 C -0.0066(6) -0.0131(10) 0.5074(6) 0.062(2) Uani 0.5 1 d D U P A -1
H30A H -0.0079 -0.0805 0.4947 0.074 Uiso 0.5 1 calc R U P A -1
H30B H 0.0055 -0.0117 0.5517 0.074 Uiso 0.5 1 calc R U P A -1
C40 C -0.0926(4) 0.0283(6) 0.4922(3) 0.077(2) Uani 0.5 1 d D U P A -1
H40A H -0.1050 0.0220 0.4481 0.092 Uiso 0.5 1 calc R U P A -1
H40B H -0.0879 0.0971 0.5010 0.092 Uiso 0.5 1 calc R U P A -1
C50 C -0.1708(6) -0.0075(11) 0.5206(5) 0.059(2) Uani 0.5 1 d D U P A -1
H50A H -0.2237 0.0227 0.5017 0.089 Uiso 0.5 1 calc R U P A -1
H50B H -0.1653 0.0076 0.5637 0.089 Uiso 0.5 1 calc R U P A -1
H50C H -0.1751 -0.0765 0.5153 0.089 Uiso 0.5 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
C1 Si1 1.8568(16) . ?
C1 Fe2 1.9841(15) . ?
C1 Fe1 2.0043(15) . ?
C1 H1 0.97(2) . ?
Si1 C4 1.8742(18) . ?
Si1 C3 1.8747(17) . ?
Si1 C2 1.8817(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S1 Fe1 2.1991(4) . ?
S1 Fe2 2.2348(4) . ?
Fe1 N21 1.9936(12) . ?
Fe1 N11 2.0065(13) . ?
Fe2 N24 2.0033(13) . ?
Fe2 N14 2.0037(13) . ?
N11 C21 1.3362(19) . ?
N11 C12 1.4394(19) . ?
N21 C41 1.3411(19) . ?
N21 C13 1.441(2) . ?
C11 C21 1.514(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.417(2) . ?
C31 C41 1.411(2) . ?
C31 C61 1.523(2) . ?
C41 C51 1.515(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C22 1.404(2) . ?
C12 C62 1.406(2) . ?
C22 C32 1.392(2) . ?
C22 C72 1.502(2) . ?
C32 C42 1.387(2) . ?
C32 H32 0.9500 . ?
C42 C52 1.386(3) . ?
C42 H42 0.9500 . ?
C52 C62 1.393(2) . ?
C52 H52 0.9500 . ?
C62 C82 1.509(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C73 1.400(2) . ?
C13 C23 1.403(2) . ?
C23 C43 1.395(2) . ?
C23 C83 1.502(2) . ?
C43 C53 1.383(3) . ?
C43 H43 0.9500 . ?
C53 C63 1.389(3) . ?
C53 H53 0.9500 . ?
C63 C73 1.392(2) . ?
C63 H63 0.9500 . ?
C73 C93 1.501(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N14 C44 1.3397(19) . ?
N14 C15 1.438(2) . ?
N24 C64 1.3400(19) . ?
N24 C16 1.437(2) . ?
C34 C44 1.518(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 C54 1.415(2) . ?
C54 C64 1.414(2) . ?
C54 C84 1.521(2) . ?
C64 C74 1.518(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C15 C25 1.400(2) . ?
C15 C65 1.408(2) . ?
C25 C35 1.396(3) . ?
C25 C75 1.508(2) . ?
C35 C45 1.384(3) . ?
C35 H35 0.9500 . ?
C45 C55 1.381(3) . ?
C45 H45 0.9500 . ?
C55 C65 1.392(2) . ?
C55 H55 0.9500 . ?
C65 C85 1.501(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C16 C26 1.400(2) . ?
C16 C66 1.404(2) . ?
C26 C36 1.393(2) . ?
C26 C76 1.512(2) . ?
C36 C46 1.390(3) . ?
C36 H36 0.9500 . ?
C46 C56 1.383(3) . ?
C46 H46 0.9500 . ?
C56 C66 1.390(2) . ?
C56 H56 0.9500 . ?
C66 C86 1.503(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C10 C20 1.432(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 C30 1.518(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C40 1.454(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 C50 1.485(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
Si1 C1 Fe2 141.34(9) . . ?
Si1 C1 Fe1 127.17(8) . . ?
Fe2 C1 Fe1 81.47(6) . . ?
Si1 C1 H1 108.9(13) . . ?
Fe2 C1 H1 89.1(13) . . ?
Fe1 C1 H1 97.6(13) . . ?
C1 Si1 C4 115.62(8) . . ?
C1 Si1 C3 107.49(7) . . ?
C4 Si1 C3 105.43(8) . . ?
C1 Si1 C2 113.60(7) . . ?
C4 Si1 C2 108.06(8) . . ?
C3 Si1 C2 105.88(8) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Fe1 S1 Fe2 71.882(13) . . ?
N21 Fe1 C1 120.62(6) . . ?
N21 Fe1 N11 91.08(5) . . ?
C1 Fe1 N11 112.77(6) . . ?
N21 Fe1 S1 112.61(4) . . ?
C1 Fe1 S1 103.24(4) . . ?
N11 Fe1 S1 117.21(4) . . ?
C1 Fe2 N24 129.65(6) . . ?
C1 Fe2 N14 110.28(6) . . ?
N24 Fe2 N14 90.54(5) . . ?
C1 Fe2 S1 102.64(4) . . ?
N24 Fe2 S1 110.48(4) . . ?
N14 Fe2 S1 113.07(4) . . ?
C21 N11 C12 117.59(13) . . ?
C21 N11 Fe1 121.62(10) . . ?
C12 N11 Fe1 120.40(9) . . ?
C41 N21 C13 117.88(12) . . ?
C41 N21 Fe1 121.98(10) . . ?
C13 N21 Fe1 120.14(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 124.15(14) . . ?
N11 C21 C11 119.37(14) . . ?
C31 C21 C11 116.39(14) . . ?
C41 C31 C21 124.49(14) . . ?
C41 C31 C61 117.50(14) . . ?
C21 C31 C61 117.64(14) . . ?
N21 C41 C31 124.03(14) . . ?
N21 C41 C51 119.20(14) . . ?
C31 C41 C51 116.72(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 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C22 C12 C62 120.88(14) . . ?
C22 C12 N11 119.36(14) . . ?
C62 C12 N11 119.72(14) . . ?
C32 C22 C12 118.97(15) . . ?
C32 C22 C72 119.93(15) . . ?
C12 C22 C72 121.06(14) . . ?
C42 C32 C22 120.71(16) . . ?
C42 C32 H32 119.6 . . ?
C22 C32 H32 119.6 . . ?
C52 C42 C32 119.74(16) . . ?
C52 C42 H42 120.1 . . ?
C32 C42 H42 120.1 . . ?
C42 C52 C62 121.43(16) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C52 C62 C12 118.21(15) . . ?
C52 C62 C82 119.83(15) . . ?
C12 C62 C82 121.93(15) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C73 C13 C23 121.17(15) . . ?
C73 C13 N21 120.04(14) . . ?
C23 C13 N21 118.78(14) . . ?
C43 C23 C13 118.69(16) . . ?
C43 C23 C83 120.45(15) . . ?
C13 C23 C83 120.85(15) . . ?
C53 C43 C23 120.67(16) . . ?
C53 C43 H43 119.7 . . ?
C23 C43 H43 119.7 . . ?
C43 C53 C63 119.96(16) . . ?
C43 C53 H53 120.0 . . ?
C63 C53 H53 120.0 . . ?
C53 C63 C73 121.10(17) . . ?
C53 C63 H63 119.5 . . ?
C73 C63 H63 119.5 . . ?
C63 C73 C13 118.35(16) . . ?
C63 C73 C93 120.82(16) . . ?
C13 C73 C93 120.83(15) . . ?
C23 C83 H83A 109.5 . . ?
C23 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C23 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 . . ?
C44 N14 C15 119.33(13) . . ?
C44 N14 Fe2 121.91(11) . . ?
C15 N14 Fe2 118.64(9) . . ?
C64 N24 C16 118.56(13) . . ?
C64 N24 Fe2 121.70(11) . . ?
C16 N24 Fe2 119.57(9) . . ?
C44 C34 H34A 109.5 . . ?
C44 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C44 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N14 C44 C54 123.91(14) . . ?
N14 C44 C34 118.80(15) . . ?
C54 C44 C34 117.26(14) . . ?
C64 C54 C44 124.65(14) . . ?
C64 C54 C84 117.51(15) . . ?
C44 C54 C84 117.41(14) . . ?
N24 C64 C54 124.21(14) . . ?
N24 C64 C74 118.70(15) . . ?
C54 C64 C74 117.07(14) . . ?
C64 C74 H74A 109.5 . . ?
C64 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C64 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C54 C84 H84A 109.5 . . ?
C54 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C54 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C25 C15 C65 120.89(15) . . ?
C25 C15 N14 120.66(14) . . ?
C65 C15 N14 118.44(14) . . ?
C35 C25 C15 118.26(16) . . ?
C35 C25 C75 120.42(16) . . ?
C15 C25 C75 121.27(15) . . ?
C45 C35 C25 121.42(17) . . ?
C45 C35 H35 119.3 . . ?
C25 C35 H35 119.3 . . ?
C55 C45 C35 119.64(17) . . ?
C55 C45 H45 120.2 . . ?
C35 C45 H45 120.2 . . ?
C45 C55 C65 121.07(17) . . ?
C45 C55 H55 119.5 . . ?
C65 C55 H55 119.5 . . ?
C55 C65 C15 118.66(16) . . ?
C55 C65 C85 121.20(15) . . ?
C15 C65 C85 120.14(15) . . ?
C25 C75 H75A 109.5 . . ?
C25 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C25 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C85 H85A 109.5 . . ?
C65 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C65 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C26 C16 C66 120.89(15) . . ?
C26 C16 N24 120.51(14) . . ?
C66 C16 N24 118.57(14) . . ?
C36 C26 C16 118.31(15) . . ?
C36 C26 C76 120.14(15) . . ?
C16 C26 C76 121.50(15) . . ?
C46 C36 C26 121.31(16) . . ?
C46 C36 H36 119.3 . . ?
C26 C36 H36 119.3 . . ?
C56 C46 C36 119.56(16) . . ?
C56 C46 H46 120.2 . . ?
C36 C46 H46 120.2 . . ?
C46 C56 C66 120.83(16) . . ?
C46 C56 H56 119.6 . . ?
C66 C56 H56 119.6 . . ?
C56 C66 C16 118.93(15) . . ?
C56 C66 C86 121.00(15) . . ?
C16 C66 C86 119.93(15) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C86 H86A 109.5 . . ?
C66 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C66 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C20 C10 H10A 109.5 . . ?
C20 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C20 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C20 C30 115.6(8) . . ?
C10 C20 H20A 108.4 . . ?
C30 C20 H20A 108.4 . . ?
C10 C20 H20B 108.4 . . ?
C30 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C40 C30 C20 114.6(7) . . ?
C40 C30 H30A 108.6 . . ?
C20 C30 H30A 108.6 . . ?
C40 C30 H30B 108.6 . . ?
C20 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C40 C50 120.6(7) . . ?
C30 C40 H40A 107.2 . . ?
C50 C40 H40A 107.2 . . ?
C30 C40 H40B 107.2 . . ?
C50 C40 H40B 107.2 . . ?
H40A C40 H40B 106.8 . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 C1 Si1 C4 -18.10(17) . . . . ?
Fe1 C1 Si1 C4 112.41(11) . . . . ?
Fe2 C1 Si1 C3 99.32(14) . . . . ?
Fe1 C1 Si1 C3 -130.17(10) . . . . ?
Fe2 C1 Si1 C2 -143.88(13) . . . . ?
Fe1 C1 Si1 C2 -13.37(13) . . . . ?
C12 N11 C21 C31 174.24(14) . . . . ?
Fe1 N11 C21 C31 -12.8(2) . . . . ?
C12 N11 C21 C11 -2.3(2) . . . . ?
Fe1 N11 C21 C11 170.62(12) . . . . ?
N11 C21 C31 C41 -19.0(3) . . . . ?
C11 C21 C31 C41 157.62(16) . . . . ?
N11 C21 C31 C61 168.14(15) . . . . ?
C11 C21 C31 C61 -15.2(2) . . . . ?
C13 N21 C41 C31 -167.62(14) . . . . ?
Fe1 N21 C41 C31 12.8(2) . . . . ?
C13 N21 C41 C51 9.9(2) . . . . ?
Fe1 N21 C41 C51 -169.72(11) . . . . ?
C21 C31 C41 N21 19.1(2) . . . . ?
C61 C31 C41 N21 -168.01(15) . . . . ?
C21 C31 C41 C51 -158.40(15) . . . . ?
C61 C31 C41 C51 14.5(2) . . . . ?
C21 N11 C12 C22 -100.01(17) . . . . ?
Fe1 N11 C12 C22 86.98(15) . . . . ?
C21 N11 C12 C62 77.63(18) . . . . ?
Fe1 N11 C12 C62 -95.38(15) . . . . ?
C62 C12 C22 C32 -1.5(2) . . . . ?
N11 C12 C22 C32 176.10(14) . . . . ?
C62 C12 C22 C72 -179.41(15) . . . . ?
N11 C12 C22 C72 -1.8(2) . . . . ?
C12 C22 C32 C42 -0.3(2) . . . . ?
C72 C22 C32 C42 177.57(15) . . . . ?
C22 C32 C42 C52 0.9(3) . . . . ?
C32 C42 C52 C62 0.3(3) . . . . ?
C42 C52 C62 C12 -2.1(3) . . . . ?
C42 C52 C62 C82 179.62(16) . . . . ?
C22 C12 C62 C52 2.7(2) . . . . ?
N11 C12 C62 C52 -174.88(14) . . . . ?
C22 C12 C62 C82 -179.07(15) . . . . ?
N11 C12 C62 C82 3.3(2) . . . . ?
C41 N21 C13 C73 -90.52(18) . . . . ?
Fe1 N21 C13 C73 89.06(15) . . . . ?
C41 N21 C13 C23 87.95(18) . . . . ?
Fe1 N21 C13 C23 -92.47(15) . . . . ?
C73 C13 C23 C43 1.0(2) . . . . ?
N21 C13 C23 C43 -177.48(14) . . . . ?
C73 C13 C23 C83 179.60(15) . . . . ?
N21 C13 C23 C83 1.2(2) . . . . ?
C13 C23 C43 C53 1.0(2) . . . . ?
C83 C23 C43 C53 -177.60(16) . . . . ?
C23 C43 C53 C63 -1.1(3) . . . . ?
C43 C53 C63 C73 -0.8(3) . . . . ?
C53 C63 C73 C13 2.8(3) . . . . ?
C53 C63 C73 C93 -176.84(16) . . . . ?
C23 C13 C73 C63 -2.8(2) . . . . ?
N21 C13 C73 C63 175.59(14) . . . . ?
C23 C13 C73 C93 176.78(15) . . . . ?
N21 C13 C73 C93 -4.8(2) . . . . ?
C15 N14 C44 C54 168.95(14) . . . . ?
Fe2 N14 C44 C54 -15.0(2) . . . . ?
C15 N14 C44 C34 -9.0(2) . . . . ?
Fe2 N14 C44 C34 167.09(11) . . . . ?
N14 C44 C54 C64 -16.7(2) . . . . ?
C34 C44 C54 C64 161.21(15) . . . . ?
N14 C44 C54 C84 171.09(14) . . . . ?
C34 C44 C54 C84 -11.0(2) . . . . ?
C16 N24 C64 C54 -169.94(14) . . . . ?
Fe2 N24 C64 C54 14.9(2) . . . . ?
C16 N24 C64 C74 8.0(2) . . . . ?
Fe2 N24 C64 C74 -167.18(11) . . . . ?
C44 C54 C64 N24 16.8(2) . . . . ?
C84 C54 C64 N24 -171.01(14) . . . . ?
C44 C54 C64 C74 -161.19(15) . . . . ?
C84 C54 C64 C74 11.0(2) . . . . ?
C44 N14 C15 C25 92.46(18) . . . . ?
Fe2 N14 C15 C25 -83.71(16) . . . . ?
C44 N14 C15 C65 -88.60(18) . . . . ?
Fe2 N14 C15 C65 95.23(14) . . . . ?
C65 C15 C25 C35 -2.1(2) . . . . ?
N14 C15 C25 C35 176.84(14) . . . . ?
C65 C15 C25 C75 175.40(15) . . . . ?
N14 C15 C25 C75 -5.7(2) . . . . ?
C15 C25 C35 C45 -0.1(3) . . . . ?
C75 C25 C35 C45 -177.56(17) . . . . ?
C25 C35 C45 C55 1.5(3) . . . . ?
C35 C45 C55 C65 -0.8(3) . . . . ?
C45 C55 C65 C15 -1.3(2) . . . . ?
C45 C55 C65 C85 178.44(16) . . . . ?
C25 C15 C65 C55 2.8(2) . . . . ?
N14 C15 C65 C55 -176.18(14) . . . . ?
C25 C15 C65 C85 -177.00(15) . . . . ?
N14 C15 C65 C85 4.1(2) . . . . ?
C64 N24 C16 C26 -90.53(18) . . . . ?
Fe2 N24 C16 C26 84.78(16) . . . . ?
C64 N24 C16 C66 87.56(18) . . . . ?
Fe2 N24 C16 C66 -97.14(14) . . . . ?
C66 C16 C26 C36 2.3(2) . . . . ?
N24 C16 C26 C36 -179.65(14) . . . . ?
C66 C16 C26 C76 -174.88(15) . . . . ?
N24 C16 C26 C76 3.2(2) . . . . ?
C16 C26 C36 C46 1.4(3) . . . . ?
C76 C26 C36 C46 178.61(16) . . . . ?
C26 C36 C46 C56 -2.7(3) . . . . ?
C36 C46 C56 C66 0.3(3) . . . . ?
C46 C56 C66 C16 3.2(2) . . . . ?
C46 C56 C66 C86 -172.40(16) . . . . ?
C26 C16 C66 C56 -4.6(2) . . . . ?
N24 C16 C66 C56 177.32(14) . . . . ?
C26 C16 C66 C86 171.09(15) . . . . ?
N24 C16 C66 C86 -7.0(2) . . . . ?
C10 C20 C30 C40 -174.4(11) . . . . ?
C20 C30 C40 C50 -174.9(10) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.057

