# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_3
_audit_block_doi                 10.5517/ccdc.csd.cc1pwwgx
_database_code_depnum_ccdc_archive 'CCDC 1575930'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03301J 2017
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H72 Fe2 N4 Si2'
_chemical_formula_weight         993.08

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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   63.1351(12)
_cell_length_b                   15.0398(3)
_cell_length_c                   10.8191(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10273.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10228
_cell_measurement_theta_min      5.0660
_cell_measurement_theta_max      73.3680

_exptl_crystal_description       block
_exptl_crystal_colour            'orange red'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_min  0.31245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17120
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         67.42
_reflns_number_total             4332
_reflns_number_gt                4089
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0802P)²+111.0364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.387(8)
_refine_ls_number_reflns         4332
_refine_ls_number_parameters     305
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 0.57064(9) 0.0234(3) Uani 1 2 d S . .
Si1 Si 0.02370(2) 0.52137(9) 0.28450(13) 0.0230(3) Uani 1 1 d . . .
N1 N 0.04800(6) 0.5936(3) 0.2499(4) 0.0243(9) Uani 1 1 d . . .
C1 C 0.06108(8) 0.5248(4) 0.2633(5) 0.0254(10) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.5000 0.14124(10) 0.0241(3) Uani 1 2 d S . .
N2 N 0.04938(6) 0.4539(3) 0.2894(4) 0.0260(9) Uani 1 1 d . . .
C2 C 0.08473(8) 0.5278(4) 0.2564(6) 0.0327(13) Uani 1 1 d . . .
C3 C 0.09637(8) 0.5390(4) 0.3634(7) 0.0411(14) Uani 1 1 d . . .
H3 H 0.0893 0.5459 0.4404 0.049 Uiso 1 1 calc R . .
C4 C 0.11822(9) 0.5403(5) 0.3586(10) 0.057(2) Uani 1 1 d . . .
H4 H 0.1262 0.5491 0.4320 0.069 Uiso 1 1 calc R . .
C5 C 0.12840(10) 0.5288(5) 0.2478(11) 0.072(3) Uani 1 1 d . . .
H5 H 0.1434 0.5294 0.2450 0.086 Uiso 1 1 calc R . .
C6 C 0.11712(12) 0.5166(4) 0.1410(10) 0.063(2) Uani 1 1 d . . .
H6 H 0.1243 0.5080 0.0648 0.076 Uiso 1 1 calc R . .
C7 C 0.09491(10) 0.5166(4) 0.1443(8) 0.0446(16) Uani 1 1 d . . .
H7 H 0.0870 0.5091 0.0705 0.054 Uiso 1 1 calc R . .
C8 C 0.05275(8) 0.6902(3) 0.2510(5) 0.0291(11) Uani 1 1 d . . .
C9 C 0.06806(11) 0.7139(4) 0.1457(7) 0.0445(16) Uani 1 1 d . . .
H9A H 0.0821 0.6892 0.1637 0.067 Uiso 1 1 calc R . .
H9B H 0.0691 0.7787 0.1383 0.067 Uiso 1 1 calc R . .
H9C H 0.0628 0.6890 0.0679 0.067 Uiso 1 1 calc R . .
C10 C 0.06180(10) 0.7176(4) 0.3750(7) 0.0405(14) Uani 1 1 d . . .
H10A H 0.0525 0.6962 0.4413 0.061 Uiso 1 1 calc R . .
H10B H 0.0628 0.7826 0.3790 0.061 Uiso 1 1 calc R . .
H10C H 0.0759 0.6918 0.3850 0.061 Uiso 1 1 calc R . .
C11 C 0.03174(10) 0.7381(4) 0.2296(7) 0.0390(14) Uani 1 1 d . . .
H11A H 0.0258 0.7198 0.1500 0.059 Uiso 1 1 calc R . .
H11B H 0.0341 0.8025 0.2293 0.059 Uiso 1 1 calc R . .
H11C H 0.0218 0.7228 0.2960 0.059 Uiso 1 1 calc R . .
C12 C 0.05553(8) 0.3587(3) 0.2862(5) 0.0294(11) Uani 1 1 d . . .
C13 C 0.07523(8) 0.3398(4) 0.3628(6) 0.0367(12) Uani 1 1 d . . .
H13A H 0.0878 0.3623 0.3193 0.055 Uiso 1 1 calc R . .
H13B H 0.0766 0.2755 0.3751 0.055 Uiso 1 1 calc R . .
H13C H 0.0740 0.3693 0.4432 0.055 Uiso 1 1 calc R . .
C14 C 0.03689(8) 0.3066(3) 0.3388(6) 0.0355(13) Uani 1 1 d . . .
H14A H 0.0354 0.3197 0.4271 0.053 Uiso 1 1 calc R . .
H14B H 0.0394 0.2428 0.3276 0.053 Uiso 1 1 calc R . .
H14C H 0.0239 0.3237 0.2954 0.053 Uiso 1 1 calc R . .
C15 C 0.05927(10) 0.3287(4) 0.1530(6) 0.0399(14) Uani 1 1 d . . .
H15A H 0.0466 0.3414 0.1033 0.060 Uiso 1 1 calc R . .
H15B H 0.0621 0.2647 0.1516 0.060 Uiso 1 1 calc R . .
H15C H 0.0714 0.3608 0.1186 0.060 Uiso 1 1 calc R . .
C16 C 0.02265(7) 0.5478(3) 0.4561(5) 0.0229(10) Uani 1 1 d . . .
C17 C 0.03216(8) 0.5003(4) 0.5557(5) 0.0286(11) Uani 1 1 d . . .
H17 H 0.0412 0.4504 0.5470 0.034 Uiso 1 1 calc R . .
C18 C 0.02601(8) 0.5390(4) 0.6698(5) 0.0335(13) Uani 1 1 d . . .
H18 H 0.0299 0.5185 0.7496 0.040 Uiso 1 1 calc R . .
C19 C 0.01303(7) 0.6135(4) 0.6438(5) 0.0344(13) Uani 1 1 d . . .
H19 H 0.0069 0.6524 0.7031 0.041 Uiso 1 1 calc R . .
C20 C 0.01080(7) 0.6199(4) 0.5133(5) 0.0291(11) Uani 1 1 d . . .
H20 H 0.0029 0.6640 0.4705 0.035 Uiso 1 1 calc R . .
C21 C 0.01461(10) 0.5704(5) -0.0018(5) 0.0399(14) Uani 1 1 d . . .
H21 H 0.0246 0.6176 -0.0045 0.048 Uiso 1 1 calc R . .
C22 C 0.02191(10) 0.4805(4) -0.0003(5) 0.0367(14) Uani 1 1 d . . .
H22 H 0.0367 0.4683 0.0003 0.044 Uiso 1 1 calc R . .
C23 C 0.00724(11) 0.4101(5) 0.0004(5) 0.0406(14) Uani 1 1 d . . .
H23 H 0.0120 0.3501 0.0024 0.049 Uiso 1 1 calc R . .
C24 C 0.07962(11) 0.4797(5) 0.7583(11) 0.072(3) Uani 1 1 d D . .
H24 H 0.0666 0.4482 0.7652 0.087 Uiso 1 1 calc R . .
C25 C 0.09861(11) 0.4352(5) 0.7620(16) 0.120(6) Uani 1 1 d D . .
H25 H 0.0986 0.3724 0.7707 0.144 Uiso 1 1 calc R . .
C26 C 0.11782(13) 0.4792(5) 0.7532(13) 0.089(4) Uani 1 1 d D . .
H26 H 0.1307 0.4469 0.7525 0.107 Uiso 1 1 calc R . .
C27 C 0.11788(11) 0.5696(5) 0.7458(11) 0.081(3) Uani 1 1 d D . .
H27 H 0.1308 0.6019 0.7458 0.097 Uiso 1 1 calc R . .
C28 C 0.09871(11) 0.6132(5) 0.7382(16) 0.120(6) Uani 1 1 d D . .
H28 H 0.0987 0.6759 0.7280 0.145 Uiso 1 1 calc R . .
C29 C 0.07970(11) 0.5698(4) 0.7447(11) 0.075(3) Uani 1 1 d D . .
H29 H 0.0668 0.6019 0.7398 0.090 Uiso 1 1 calc R . .


_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 C16 2.024(5) 2_565 ?
Fe1 C16 2.024(5) . ?
Fe1 C20 2.026(5) 2_565 ?
Fe1 C20 2.026(5) . ?
Fe1 C17 2.037(5) . ?
Fe1 C17 2.037(5) 2_565 ?
Fe1 C18 2.047(5) . ?
Fe1 C18 2.047(5) 2_565 ?
Fe1 C19 2.054(6) . ?
Fe1 C19 2.054(6) 2_565 ?
Si1 C16 1.899(5) . ?
Si1 N2 1.914(4) . ?
Si1 N1 1.917(4) . ?
Si1 Fe2 2.1782(16) . ?
Si1 C1 2.372(5) . ?
N1 C1 1.331(7) . ?
N1 C8 1.483(6) . ?
C1 N2 1.329(7) . ?
C1 C2 1.496(7) . ?
Fe2 C22 2.084(5) 2_565 ?
Fe2 C22 2.084(5) . ?
Fe2 C23 2.088(6) . ?
Fe2 C23 2.088(6) 2_565 ?
Fe2 C21 2.090(6) 2_565 ?
Fe2 C21 2.090(6) . ?
Fe2 Si1 2.1782(16) 2_565 ?
N2 C12 1.483(6) . ?
C2 C3 1.382(9) . ?
C2 C7 1.383(10) . ?
C3 C4 1.381(8) . ?
C4 C5 1.371(14) . ?
C5 C6 1.370(14) . ?
C6 C7 1.403(9) . ?
C8 C10 1.516(8) . ?
C8 C11 1.528(8) . ?
C8 C9 1.536(8) . ?
C12 C13 1.522(8) . ?
C12 C14 1.524(7) . ?
C12 C15 1.530(8) . ?
C16 C17 1.425(7) . ?
C16 C20 1.456(7) . ?
C17 C18 1.419(8) . ?
C18 C19 1.417(8) . ?
C19 C20 1.423(8) . ?
C21 C23 1.411(9) 2_565 ?
C21 C22 1.429(9) . ?
C22 C23 1.407(9) . ?
C23 C21 1.411(9) 2_565 ?
C24 C29 1.362(7) . ?
C24 C25 1.374(8) . ?
C25 C26 1.385(8) . ?
C26 C27 1.362(8) . ?
C27 C28 1.379(8) . ?
C28 C29 1.368(8) . ?

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
C16 Fe1 C16 104.5(3) 2_565 . ?
C16 Fe1 C20 42.2(2) 2_565 2_565 ?
C16 Fe1 C20 111.5(2) . 2_565 ?
C16 Fe1 C20 111.5(2) 2_565 . ?
C16 Fe1 C20 42.2(2) . . ?
C20 Fe1 C20 144.3(3) 2_565 . ?
C16 Fe1 C17 131.0(2) 2_565 . ?
C16 Fe1 C17 41.1(2) . . ?
C20 Fe1 C17 108.3(2) 2_565 . ?
C20 Fe1 C17 68.8(2) . . ?
C16 Fe1 C17 41.1(2) 2_565 2_565 ?
C16 Fe1 C17 131.0(2) . 2_565 ?
C20 Fe1 C17 68.8(2) 2_565 2_565 ?
C20 Fe1 C17 108.3(2) . 2_565 ?
C17 Fe1 C17 170.9(3) . 2_565 ?
C16 Fe1 C18 171.6(2) 2_565 . ?
C16 Fe1 C18 69.7(2) . . ?
C20 Fe1 C18 133.3(2) 2_565 . ?
C20 Fe1 C18 68.6(2) . . ?
C17 Fe1 C18 40.7(2) . . ?
C17 Fe1 C18 147.3(2) 2_565 . ?
C16 Fe1 C18 69.7(2) 2_565 2_565 ?
C16 Fe1 C18 171.6(2) . 2_565 ?
C20 Fe1 C18 68.6(2) 2_565 2_565 ?
C20 Fe1 C18 133.3(2) . 2_565 ?
C17 Fe1 C18 147.3(2) . 2_565 ?
C17 Fe1 C18 40.7(2) 2_565 2_565 ?
C18 Fe1 C18 116.8(3) . 2_565 ?
C16 Fe1 C19 144.5(2) 2_565 . ?
C16 Fe1 C19 70.0(2) . . ?
C20 Fe1 C19 173.3(2) 2_565 . ?
C20 Fe1 C19 40.8(2) . . ?
C17 Fe1 C19 68.2(2) . . ?
C17 Fe1 C19 115.6(2) 2_565 . ?
C18 Fe1 C19 40.4(2) . . ?
C18 Fe1 C19 110.9(2) 2_565 . ?
C16 Fe1 C19 70.0(2) 2_565 2_565 ?
C16 Fe1 C19 144.5(2) . 2_565 ?
C20 Fe1 C19 40.8(2) 2_565 2_565 ?
C20 Fe1 C19 173.3(2) . 2_565 ?
C17 Fe1 C19 115.6(2) . 2_565 ?
C17 Fe1 C19 68.2(2) 2_565 2_565 ?
C18 Fe1 C19 110.9(2) . 2_565 ?
C18 Fe1 C19 40.4(2) 2_565 2_565 ?
C19 Fe1 C19 134.7(4) . 2_565 ?
C16 Si1 N2 96.5(2) . . ?
C16 Si1 N1 95.8(2) . . ?
N2 Si1 N1 68.16(17) . . ?
C16 Si1 Fe2 134.62(16) . . ?
N2 Si1 Fe2 121.57(16) . . ?
N1 Si1 Fe2 119.63(15) . . ?
C16 Si1 C1 97.2(2) . . ?
N2 Si1 C1 34.03(18) . . ?
N1 Si1 C1 34.12(18) . . ?
Fe2 Si1 C1 128.17(14) . . ?
C1 N1 C8 129.4(4) . . ?
C1 N1 Si1 92.0(3) . . ?
C8 N1 Si1 135.7(3) . . ?
N2 C1 N1 107.6(4) . . ?
N2 C1 C2 126.1(5) . . ?
N1 C1 C2 126.2(5) . . ?
N2 C1 Si1 53.7(2) . . ?
N1 C1 Si1 53.9(2) . . ?
C2 C1 Si1 177.3(4) . . ?
C22 Fe2 C22 85.5(3) 2_565 . ?
C22 Fe2 C23 72.6(3) 2_565 . ?
C22 Fe2 C23 39.4(3) . . ?
C22 Fe2 C23 39.4(3) 2_565 2_565 ?
C22 Fe2 C23 72.6(3) . 2_565 ?
C23 Fe2 C23 86.3(4) . 2_565 ?
C22 Fe2 C21 40.0(3) 2_565 2_565 ?
C22 Fe2 C21 71.2(2) . 2_565 ?
C23 Fe2 C21 39.5(2) . 2_565 ?
C23 Fe2 C21 72.0(3) 2_565 2_565 ?
C22 Fe2 C21 71.2(2) 2_565 . ?
C22 Fe2 C21 40.0(3) . . ?
C23 Fe2 C21 72.0(3) . . ?
C23 Fe2 C21 39.5(2) 2_565 . ?
C21 Fe2 C21 84.4(3) 2_565 . ?
C22 Fe2 Si1 163.31(18) 2_565 . ?
C22 Fe2 Si1 95.02(17) . . ?
C23 Fe2 Si1 117.67(19) . . ?
C23 Fe2 Si1 125.02(19) 2_565 . ?
C21 Fe2 Si1 154.82(19) 2_565 . ?
C21 Fe2 Si1 98.59(17) . . ?
C22 Fe2 Si1 95.02(17) 2_565 2_565 ?
C22 Fe2 Si1 163.31(18) . 2_565 ?
C23 Fe2 Si1 125.02(19) . 2_565 ?
C23 Fe2 Si1 117.67(19) 2_565 2_565 ?
C21 Fe2 Si1 98.59(17) 2_565 2_565 ?
C21 Fe2 Si1 154.82(19) . 2_565 ?
Si1 Fe2 Si1 89.27(8) . 2_565 ?
C1 N2 C12 128.7(4) . . ?
C1 N2 Si1 92.2(3) . . ?
C12 N2 Si1 137.1(3) . . ?
C3 C2 C7 120.2(5) . . ?
C3 C2 C1 119.5(5) . . ?
C7 C2 C1 120.3(6) . . ?
C4 C3 C2 120.1(7) . . ?
C5 C4 C3 120.0(8) . . ?
C6 C5 C4 120.7(6) . . ?
C5 C6 C7 119.9(8) . . ?
C2 C7 C6 119.2(8) . . ?
N1 C8 C10 110.5(4) . . ?
N1 C8 C11 106.6(4) . . ?
C10 C8 C11 109.4(5) . . ?
N1 C8 C9 110.4(4) . . ?
C10 C8 C9 110.9(5) . . ?
C11 C8 C9 108.9(5) . . ?
N2 C12 C13 112.5(5) . . ?
N2 C12 C14 106.6(4) . . ?
C13 C12 C14 109.4(5) . . ?
N2 C12 C15 110.3(5) . . ?
C13 C12 C15 109.4(5) . . ?
C14 C12 C15 108.6(5) . . ?
C17 C16 C20 105.6(5) . . ?
C17 C16 Si1 128.3(4) . . ?
C20 C16 Si1 126.1(4) . . ?
C17 C16 Fe1 69.9(3) . . ?
C20 C16 Fe1 69.0(3) . . ?
Si1 C16 Fe1 123.3(2) . . ?
C18 C17 C16 109.7(5) . . ?
C18 C17 Fe1 70.0(3) . . ?
C16 C17 Fe1 69.0(3) . . ?
C19 C18 C17 108.1(5) . . ?
C19 C18 Fe1 70.1(3) . . ?
C17 C18 Fe1 69.3(3) . . ?
C18 C19 C20 107.9(5) . . ?
C18 C19 Fe1 69.5(3) . . ?
C20 C19 Fe1 68.5(3) . . ?
C19 C20 C16 108.7(5) . . ?
C19 C20 Fe1 70.7(3) . . ?
C16 C20 Fe1 68.9(3) . . ?
C23 C21 C22 120.9(6) 2_565 . ?
C23 C21 Fe2 70.2(3) 2_565 . ?
C22 C21 Fe2 69.8(3) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 Fe2 70.4(3) . . ?
C21 C22 Fe2 70.2(3) . . ?
C22 C23 C21 119.1(6) . 2_565 ?
C22 C23 Fe2 70.2(3) . . ?
C21 C23 Fe2 70.3(3) 2_565 . ?
C29 C24 C25 119.0(7) . . ?
C24 C25 C26 122.0(8) . . ?
C27 C26 C25 118.9(8) . . ?
C26 C27 C28 118.4(7) . . ?
C29 C28 C27 122.7(8) . . ?
C24 C29 C28 118.9(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.42
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.588
_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_4
_audit_block_doi                 10.5517/ccdc.csd.cc1pwwhy
_database_code_depnum_ccdc_archive 'CCDC 1575931'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03301J 2017
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H82 Fe2 N4 O2 Si2'
_chemical_formula_weight         999.13

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_cell_length_a                   24.4147(3)
_cell_length_b                   13.4021(2)
_cell_length_c                   33.7053(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4430(10)
_cell_angle_gamma                90.00
_cell_volume                     10846.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6716
_cell_measurement_theta_min      2.6600
_cell_measurement_theta_max      73.5970

_exptl_crystal_description       rhomboeder
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4288
_exptl_absorpt_coefficient_mu    5.033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2616
_exptl_absorpt_correction_T_max  0.6545
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18380
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         61.49
_reflns_number_total             8401
_reflns_number_gt                6595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8401
_refine_ls_number_parameters     603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.090673(17) 0.39444(3) 0.045255(12) 0.01798(11) Uani 1 1 d . . .
Si1 Si 0.04225(3) 0.40529(5) 0.13628(2) 0.01468(16) Uani 1 1 d . . .
O1 O 0.03785(11) 0.92920(18) 0.10312(8) 0.0541(7) Uani 1 1 d . . .
N1 N -0.02213(9) 0.33388(15) 0.14550(6) 0.0165(5) Uani 1 1 d . . .
C1 C -0.05486(11) 0.41218(19) 0.13480(7) 0.0162(6) Uani 1 1 d . . .
Fe2 Fe 0.112340(17) 0.42884(3) 0.185069(11) 0.01589(11) Uani 1 1 d . . .
Si2 Si 0.16768(3) 0.43376(5) 0.14128(2) 0.01522(16) Uani 1 1 d . . .
O2 O 0.17671(9) 0.94933(16) 0.01070(6) 0.0411(6) Uani 1 1 d . . .
N2 N -0.02285(9) 0.48738(15) 0.12670(6) 0.0161(5) Uani 1 1 d . . .
C2 C -0.11726(11) 0.41530(19) 0.12907(8) 0.0174(6) Uani 1 1 d . . .
N3 N 0.23247(9) 0.34928(16) 0.14767(6) 0.0178(5) Uani 1 1 d . . .
C3 C -0.14551(11) 0.42371(19) 0.16118(8) 0.0210(6) Uani 1 1 d . . .
H3 H -0.1253 0.4264 0.1880 0.025 Uiso 1 1 calc R . .
N4 N 0.23475(9) 0.50819(16) 0.15474(6) 0.0171(5) Uani 1 1 d . . .
C4 C -0.20324(12) 0.4282(2) 0.15403(9) 0.0278(7) Uani 1 1 d . . .
H4 H -0.2224 0.4338 0.1761 0.033 Uiso 1 1 calc R . .
C5 C -0.23310(12) 0.4245(2) 0.11501(10) 0.0316(7) Uani 1 1 d . . .
H5 H -0.2726 0.4281 0.1102 0.038 Uiso 1 1 calc R . .
C6 C -0.20497(13) 0.4156(2) 0.08291(9) 0.0320(7) Uani 1 1 d . . .
H6 H -0.2253 0.4127 0.0561 0.038 Uiso 1 1 calc R . .
C7 C -0.14782(12) 0.4109(2) 0.08977(8) 0.0259(7) Uani 1 1 d . . .
H7 H -0.1289 0.4047 0.0676 0.031 Uiso 1 1 calc R . .
C8 C -0.03712(11) 0.22711(19) 0.14754(8) 0.0201(6) Uani 1 1 d . . .
C9 C -0.07087(13) 0.2090(2) 0.18073(9) 0.0304(7) Uani 1 1 d . . .
H9A H -0.0501 0.2339 0.2064 0.046 Uiso 1 1 calc R . .
H9B H -0.0776 0.1373 0.1830 0.046 Uiso 1 1 calc R . .
H9C H -0.1066 0.2441 0.1741 0.046 Uiso 1 1 calc R . .
C10 C -0.06942(13) 0.1919(2) 0.10658(9) 0.0305(7) Uani 1 1 d . . .
H10A H -0.1053 0.2266 0.1006 0.046 Uiso 1 1 calc R . .
H10B H -0.0758 0.1198 0.1075 0.046 Uiso 1 1 calc R . .
H10C H -0.0478 0.2068 0.0855 0.046 Uiso 1 1 calc R . .
C11 C 0.01727(12) 0.1683(2) 0.15720(9) 0.0277(7) Uani 1 1 d . . .
H11A H 0.0394 0.1803 0.1362 0.041 Uiso 1 1 calc R . .
H11B H 0.0089 0.0969 0.1583 0.041 Uiso 1 1 calc R . .
H11C H 0.0384 0.1899 0.1833 0.041 Uiso 1 1 calc R . .
C12 C -0.03542(11) 0.59602(19) 0.12516(8) 0.0201(6) Uani 1 1 d . . .
C13 C -0.08094(12) 0.6239(2) 0.08928(8) 0.0261(7) Uani 1 1 d . . .
H13A H -0.0715 0.5964 0.0644 0.039 Uiso 1 1 calc R . .
H13B H -0.0838 0.6967 0.0871 0.039 Uiso 1 1 calc R . .
H13C H -0.1167 0.5963 0.0934 0.039 Uiso 1 1 calc R . .
C14 C -0.05338(12) 0.6299(2) 0.16437(8) 0.0266(7) Uani 1 1 d . . .
H14A H -0.0889 0.5984 0.1666 0.040 Uiso 1 1 calc R . .
H14B H -0.0577 0.7026 0.1641 0.040 Uiso 1 1 calc R . .
H14C H -0.0250 0.6104 0.1875 0.040 Uiso 1 1 calc R . .
C15 C 0.01815(12) 0.6487(2) 0.12017(9) 0.0271(7) Uani 1 1 d . . .
H15A H 0.0481 0.6298 0.1423 0.041 Uiso 1 1 calc R . .
H15B H 0.0126 0.7211 0.1205 0.041 Uiso 1 1 calc R . .
H15C H 0.0283 0.6292 0.0944 0.041 Uiso 1 1 calc R . .
C16 C 0.26613(11) 0.42719(19) 0.15743(7) 0.0177(6) Uani 1 1 d . . .
C17 C 0.32791(11) 0.4236(2) 0.17038(8) 0.0224(6) Uani 1 1 d . . .
C18 C 0.35070(13) 0.4231(2) 0.21133(9) 0.0332(8) Uani 1 1 d . . .
H18 H 0.3268 0.4259 0.2306 0.040 Uiso 1 1 calc R . .
C19 C 0.40771(14) 0.4185(3) 0.22416(11) 0.0460(10) Uani 1 1 d . . .
H19 H 0.4227 0.4175 0.2522 0.055 Uiso 1 1 calc R . .
C20 C 0.44285(13) 0.4154(2) 0.19659(11) 0.0440(9) Uani 1 1 d . . .
H20 H 0.4820 0.4123 0.2056 0.053 Uiso 1 1 calc R . .
C21 C 0.42124(13) 0.4166(2) 0.15602(10) 0.0347(8) Uani 1 1 d . . .
H21 H 0.4455 0.4149 0.1369 0.042 Uiso 1 1 calc R . .
C22 C 0.36353(12) 0.4205(2) 0.14281(9) 0.0268(7) Uani 1 1 d . . .
H22 H 0.3487 0.4210 0.1147 0.032 Uiso 1 1 calc R . .
C23 C 0.24527(12) 0.2412(2) 0.15136(8) 0.0234(6) Uani 1 1 d . . .
C24 C 0.26568(15) 0.2106(2) 0.19545(9) 0.0408(9) Uani 1 1 d . . .
H24A H 0.3000 0.2468 0.2063 0.061 Uiso 1 1 calc R . .
H24B H 0.2730 0.1387 0.1968 0.061 Uiso 1 1 calc R . .
H24C H 0.2371 0.2267 0.2114 0.061 Uiso 1 1 calc R . .
C25 C 0.28828(13) 0.2112(2) 0.12591(10) 0.0334(8) Uani 1 1 d . . .
H25A H 0.2774 0.2384 0.0986 0.050 Uiso 1 1 calc R . .
H25B H 0.2902 0.1383 0.1245 0.050 Uiso 1 1 calc R . .
H25C H 0.3248 0.2376 0.1382 0.050 Uiso 1 1 calc R . .
C26 C 0.19087(12) 0.1863(2) 0.13572(9) 0.0301(7) Uani 1 1 d . . .
H26A H 0.1621 0.2093 0.1504 0.045 Uiso 1 1 calc R . .
H26B H 0.1965 0.1144 0.1399 0.045 Uiso 1 1 calc R . .
H26C H 0.1791 0.2000 0.1069 0.045 Uiso 1 1 calc R . .
C27 C 0.25022(12) 0.6146(2) 0.15329(8) 0.0207(6) Uani 1 1 d . . .
C28 C 0.28716(12) 0.6484(2) 0.19299(9) 0.0313(7) Uani 1 1 d . . .
H28A H 0.2684 0.6335 0.2156 0.047 Uiso 1 1 calc R . .
H28B H 0.2938 0.7204 0.1920 0.047 Uiso 1 1 calc R . .
H28C H 0.3228 0.6129 0.1967 0.047 Uiso 1 1 calc R . .
C29 C 0.27932(13) 0.6335(2) 0.11769(9) 0.0303(7) Uani 1 1 d . . .
H29A H 0.3152 0.5987 0.1221 0.046 Uiso 1 1 calc R . .
H29B H 0.2855 0.7053 0.1151 0.046 Uiso 1 1 calc R . .
H29C H 0.2560 0.6087 0.0929 0.046 Uiso 1 1 calc R . .
C30 C 0.19618(12) 0.6746(2) 0.14729(9) 0.0291(7) Uani 1 1 d . . .
H30A H 0.1736 0.6582 0.1210 0.044 Uiso 1 1 calc R . .
H30B H 0.2049 0.7460 0.1483 0.044 Uiso 1 1 calc R . .
H30C H 0.1754 0.6579 0.1687 0.044 Uiso 1 1 calc R . .
C31 C 0.03664(10) 0.35897(19) 0.08272(7) 0.0163(6) Uani 1 1 d . . .
C32 C 0.00761(11) 0.4058(2) 0.04640(8) 0.0219(6) Uani 1 1 d . . .
H32 H -0.0134 0.4657 0.0455 0.026 Uiso 1 1 calc R . .
C33 C 0.01490(12) 0.3497(2) 0.01239(8) 0.0278(7) Uani 1 1 d . . .
H33 H 0.0001 0.3653 -0.0149 0.033 Uiso 1 1 calc R . .
C34 C 0.04820(12) 0.2658(2) 0.02624(8) 0.0282(7) Uani 1 1 d . . .
H34 H 0.0596 0.2149 0.0099 0.034 Uiso 1 1 calc R . .
C35 C 0.06140(11) 0.2716(2) 0.06898(8) 0.0214(6) Uani 1 1 d . . .
H35 H 0.0834 0.2245 0.0860 0.026 Uiso 1 1 calc R . .
C36 C 0.15737(10) 0.4505(2) 0.08465(8) 0.0185(6) Uani 1 1 d . . .
C37 C 0.17562(11) 0.3868(2) 0.05550(8) 0.0207(6) Uani 1 1 d . . .
H37 H 0.1978 0.3288 0.0618 0.025 Uiso 1 1 calc R . .
C38 C 0.15564(11) 0.4231(2) 0.01566(8) 0.0278(7) Uani 1 1 d . . .
H38 H 0.1617 0.3936 -0.0088 0.033 Uiso 1 1 calc R . .
C39 C 0.12538(12) 0.5105(2) 0.01951(8) 0.0272(7) Uani 1 1 d . . .
H39 H 0.1074 0.5510 -0.0021 0.033 Uiso 1 1 calc R . .
C40 C 0.12617(11) 0.5283(2) 0.06109(8) 0.0204(6) Uani 1 1 d . . .
H40 H 0.1088 0.5831 0.0718 0.024 Uiso 1 1 calc R . .
C41 C 0.10872(12) 0.5392(2) 0.22999(8) 0.0263(7) Uani 1 1 d . . .
C42 C 0.09817(14) 0.6497(2) 0.23146(9) 0.0369(8) Uani 1 1 d . . .
H42A H 0.0613 0.6650 0.2157 0.055 Uiso 1 1 calc R . .
H42B H 0.1267 0.6857 0.2202 0.055 Uiso 1 1 calc R . .
H42C H 0.0996 0.6703 0.2595 0.055 Uiso 1 1 calc R . .
C43 C 0.06538(12) 0.4693(2) 0.22879(8) 0.0265(7) Uani 1 1 d . . .
H43 H 0.0282 0.4923 0.2270 0.032 Uiso 1 1 calc R . .
C44 C 0.07605(13) 0.3651(2) 0.23021(8) 0.0270(7) Uani 1 1 d . . .
H44 H 0.0460 0.3198 0.2295 0.032 Uiso 1 1 calc R . .
C45 C 0.13047(13) 0.3279(2) 0.23271(8) 0.0291(7) Uani 1 1 d . . .
H45 H 0.1376 0.2582 0.2331 0.035 Uiso 1 1 calc R . .
C46 C 0.17410(12) 0.3981(2) 0.23464(8) 0.0270(7) Uani 1 1 d . . .
H46 H 0.2113 0.3751 0.2367 0.032 Uiso 1 1 calc R . .
C47 C 0.16338(12) 0.5010(2) 0.23360(8) 0.0269(7) Uani 1 1 d . . .
H47 H 0.1937 0.5462 0.2354 0.032 Uiso 1 1 calc R . .
C48 C 0.09547(19) 0.9216(4) 0.11647(14) 0.0881(16) Uani 1 1 d . . .
H48A H 0.1142 0.9807 0.1074 0.106 Uiso 1 1 calc R . .
H48B H 0.1098 0.8614 0.1047 0.106 Uiso 1 1 calc R . .
C49 C 0.10808(18) 0.9153(3) 0.16152(14) 0.0754(14) Uani 1 1 d . . .
H49A H 0.0968 0.9775 0.1731 0.113 Uiso 1 1 calc R . .
H49B H 0.1481 0.9049 0.1705 0.113 Uiso 1 1 calc R . .
H49C H 0.0876 0.8592 0.1705 0.113 Uiso 1 1 calc R . .
C50 C 0.0227(2) 0.9411(4) 0.06095(13) 0.0944(18) Uani 1 1 d . . .
H50A H 0.0362 0.8833 0.0472 0.113 Uiso 1 1 calc R . .
H50B H 0.0404 1.0020 0.0525 0.113 Uiso 1 1 calc R . .
C51 C -0.0382(2) 0.9491(3) 0.04898(13) 0.0868(17) Uani 1 1 d . . .
H51A H -0.0558 0.8887 0.0573 0.130 Uiso 1 1 calc R . .
H51B H -0.0480 0.9565 0.0196 0.130 Uiso 1 1 calc R . .
H51C H -0.0514 1.0074 0.0620 0.130 Uiso 1 1 calc R . .
C52 C 0.1574(2) 0.7778(3) 0.01642(16) 0.0983(18) Uani 1 1 d . . .
H52A H 0.1786 0.7823 0.0440 0.147 Uiso 1 1 calc R . .
H52B H 0.1632 0.7121 0.0052 0.147 Uiso 1 1 calc R . .
H52C H 0.1177 0.7872 0.0168 0.147 Uiso 1 1 calc R . .
C53 C 0.17656(19) 0.8563(3) -0.00879(11) 0.0605(11) Uani 1 1 d . . .
H53A H 0.2146 0.8404 -0.0133 0.073 Uiso 1 1 calc R . .
H53B H 0.1515 0.8591 -0.0354 0.073 Uiso 1 1 calc R . .
C54 C 0.19486(17) 1.0272(3) -0.01178(12) 0.0552(10) Uani 1 1 d . . .
H54A H 0.1689 1.0347 -0.0378 0.066 Uiso 1 1 calc R . .
H54B H 0.2322 1.0114 -0.0176 0.066 Uiso 1 1 calc R . .
C55 C 0.1972(2) 1.1223(3) 0.01165(15) 0.0784(14) Uani 1 1 d . . .
H55A H 0.1603 1.1369 0.0178 0.118 Uiso 1 1 calc R . .
H55B H 0.2088 1.1769 -0.0043 0.118 Uiso 1 1 calc R . .
H55C H 0.2241 1.1154 0.0369 0.118 Uiso 1 1 calc R . .


_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 C35 2.017(3) . ?
Fe1 C40 2.022(3) . ?
Fe1 C39 2.039(3) . ?
Fe1 C32 2.041(3) . ?
Fe1 C31 2.041(3) . ?
Fe1 C37 2.042(3) . ?
Fe1 C36 2.048(2) . ?
Fe1 C34 2.053(3) . ?
Fe1 C38 2.057(3) . ?
Fe1 C33 2.066(3) . ?
Si1 C31 1.890(3) . ?
Si1 N2 1.912(2) . ?
Si1 N1 1.913(2) . ?
Si1 Fe2 2.1707(8) . ?
O1 C48 1.401(5) . ?
O1 C50 1.411(5) . ?
N1 C1 1.329(3) . ?
N1 C8 1.482(3) . ?
C1 N2 1.334(3) . ?
C1 C2 1.501(4) . ?
Fe2 C44 2.078(3) . ?
Fe2 C46 2.079(3) . ?
Fe2 C45 2.085(3) . ?
Fe2 C43 2.096(3) . ?
Fe2 C47 2.103(3) . ?
Fe2 C41 2.130(3) . ?
Fe2 Si2 2.1752(8) . ?
Si2 C36 1.893(3) . ?
Si2 N4 1.901(2) . ?
Si2 N3 1.925(2) . ?
O2 C54 1.408(4) . ?
O2 C53 1.409(4) . ?
N2 C12 1.487(3) . ?
C2 C3 1.390(4) . ?
C2 C7 1.399(4) . ?
N3 C16 1.333(3) . ?
N3 C23 1.482(3) . ?
C3 C4 1.388(4) . ?
N4 C16 1.322(3) . ?
N4 C27 1.479(3) . ?
C4 C5 1.384(4) . ?
C5 C6 1.388(5) . ?
C6 C7 1.374(4) . ?
C8 C9 1.524(4) . ?
C8 C11 1.528(4) . ?
C8 C10 1.535(4) . ?
C12 C15 1.522(4) . ?
C12 C13 1.533(4) . ?
C12 C14 1.535(4) . ?
C16 C17 1.493(4) . ?
C17 C22 1.384(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.382(4) . ?
C19 C20 1.375(5) . ?
C20 C21 1.374(5) . ?
C21 C22 1.400(4) . ?
C23 C25 1.525(4) . ?
C23 C26 1.526(4) . ?
C23 C24 1.535(4) . ?
C27 C29 1.522(4) . ?
C27 C30 1.526(4) . ?
C27 C28 1.540(4) . ?
C31 C35 1.433(4) . ?
C31 C32 1.442(4) . ?
C32 C33 1.409(4) . ?
C33 C34 1.415(4) . ?
C34 C35 1.420(4) . ?
C36 C37 1.432(4) . ?
C36 C40 1.442(4) . ?
C37 C38 1.428(4) . ?
C38 C39 1.403(4) . ?
C39 C40 1.418(4) . ?
C41 C43 1.408(4) . ?
C41 C47 1.414(4) . ?
C41 C42 1.505(4) . ?
C43 C44 1.419(4) . ?
C44 C45 1.407(4) . ?
C45 C46 1.413(4) . ?
C46 C47 1.403(4) . ?
C48 C49 1.496(6) . ?
C50 C51 1.472(6) . ?
C52 C53 1.481(5) . ?
C54 C55 1.495(5) . ?

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
C35 Fe1 C40 141.77(11) . . ?
C35 Fe1 C39 174.84(12) . . ?
C40 Fe1 C39 40.88(11) . . ?
C35 Fe1 C32 68.21(11) . . ?
C40 Fe1 C32 107.97(11) . . ?
C39 Fe1 C32 116.24(12) . . ?
C35 Fe1 C31 41.35(10) . . ?
C40 Fe1 C31 109.73(11) . . ?
C39 Fe1 C31 143.72(12) . . ?
C32 Fe1 C31 41.39(10) . . ?
C35 Fe1 C37 108.30(11) . . ?
C40 Fe1 C37 68.05(11) . . ?
C39 Fe1 C37 67.82(11) . . ?
C32 Fe1 C37 169.28(10) . . ?
C31 Fe1 C37 129.37(10) . . ?
C35 Fe1 C36 109.85(11) . . ?
C40 Fe1 C36 41.50(10) . . ?
C39 Fe1 C36 69.71(10) . . ?
C32 Fe1 C36 129.52(11) . . ?
C31 Fe1 C36 102.21(10) . . ?
C37 Fe1 C36 40.99(10) . . ?
C35 Fe1 C34 40.83(11) . . ?
C40 Fe1 C34 174.52(11) . . ?
C39 Fe1 C34 137.13(11) . . ?
C32 Fe1 C34 67.74(12) . . ?
C31 Fe1 C34 69.58(11) . . ?
C37 Fe1 C34 116.78(12) . . ?
C36 Fe1 C34 143.85(11) . . ?
C35 Fe1 C38 134.78(12) . . ?
C40 Fe1 C38 68.35(12) . . ?
C39 Fe1 C38 40.07(12) . . ?
C32 Fe1 C38 148.35(11) . . ?
C31 Fe1 C38 170.14(10) . . ?
C37 Fe1 C38 40.78(10) . . ?
C36 Fe1 C38 69.73(11) . . ?
C34 Fe1 C38 113.29(12) . . ?
C35 Fe1 C33 68.18(11) . . ?
C40 Fe1 C33 134.33(12) . . ?
C39 Fe1 C33 113.22(11) . . ?
C32 Fe1 C33 40.13(11) . . ?
C31 Fe1 C33 69.37(11) . . ?
C37 Fe1 C33 149.24(11) . . ?
C36 Fe1 C33 169.65(11) . . ?
C34 Fe1 C33 40.20(11) . . ?
C38 Fe1 C33 119.24(11) . . ?
C31 Si1 N2 96.52(10) . . ?
C31 Si1 N1 94.09(10) . . ?
N2 Si1 N1 68.46(9) . . ?
C31 Si1 Fe2 133.00(9) . . ?
N2 Si1 Fe2 124.15(7) . . ?
N1 Si1 Fe2 120.51(7) . . ?
C48 O1 C50 113.4(4) . . ?
C1 N1 C8 129.3(2) . . ?
C1 N1 Si1 91.85(16) . . ?
C8 N1 Si1 135.05(18) . . ?
N1 C1 N2 107.8(2) . . ?
N1 C1 C2 127.1(2) . . ?
N2 C1 C2 124.8(2) . . ?
C44 Fe2 C46 70.93(11) . . ?
C44 Fe2 C45 39.52(12) . . ?
C46 Fe2 C45 39.68(11) . . ?
C44 Fe2 C43 39.74(11) . . ?
C46 Fe2 C43 84.02(11) . . ?
C45 Fe2 C43 72.12(12) . . ?
C44 Fe2 C47 83.72(11) . . ?
C46 Fe2 C47 39.21(11) . . ?
C45 Fe2 C47 71.71(11) . . ?
C43 Fe2 C47 69.93(11) . . ?
C44 Fe2 C41 71.73(11) . . ?
C46 Fe2 C41 71.58(11) . . ?
C45 Fe2 C41 86.17(11) . . ?
C43 Fe2 C41 38.93(11) . . ?
C47 Fe2 C41 39.02(11) . . ?
C44 Fe2 Si1 96.48(8) . . ?
C46 Fe2 Si1 159.61(9) . . ?
C45 Fe2 Si1 121.16(9) . . ?
C43 Fe2 Si1 96.53(8) . . ?
C47 Fe2 Si1 158.51(9) . . ?
C41 Fe2 Si1 120.72(8) . . ?
C44 Fe2 Si2 155.38(9) . . ?
C46 Fe2 Si2 95.86(9) . . ?
C45 Fe2 Si2 118.10(9) . . ?
C43 Fe2 Si2 162.86(9) . . ?
C47 Fe2 Si2 99.23(8) . . ?
C41 Fe2 Si2 124.91(9) . . ?
Si1 Fe2 Si2 89.52(3) . . ?
C36 Si2 N4 97.46(10) . . ?
C36 Si2 N3 97.99(11) . . ?
N4 Si2 N3 68.11(9) . . ?
C36 Si2 Fe2 134.62(9) . . ?
N4 Si2 Fe2 117.92(7) . . ?
N3 Si2 Fe2 120.33(7) . . ?
C54 O2 C53 112.3(3) . . ?
C1 N2 C12 128.5(2) . . ?
C1 N2 Si1 91.76(16) . . ?
C12 N2 Si1 136.83(17) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 122.5(2) . . ?
C7 C2 C1 118.4(2) . . ?
C16 N3 C23 129.3(2) . . ?
C16 N3 Si2 91.39(16) . . ?
C23 N3 Si2 137.77(18) . . ?
C4 C3 C2 120.0(3) . . ?
C16 N4 C27 130.2(2) . . ?
C16 N4 Si2 92.81(16) . . ?
C27 N4 Si2 135.44(17) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 119.6(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C2 120.6(3) . . ?
N1 C8 C9 111.0(2) . . ?
N1 C8 C11 107.2(2) . . ?
C9 C8 C11 109.0(2) . . ?
N1 C8 C10 110.3(2) . . ?
C9 C8 C10 110.7(2) . . ?
C11 C8 C10 108.5(2) . . ?
N2 C12 C15 106.4(2) . . ?
N2 C12 C13 112.4(2) . . ?
C15 C12 C13 108.3(2) . . ?
N2 C12 C14 110.4(2) . . ?
C15 C12 C14 110.1(2) . . ?
C13 C12 C14 109.1(2) . . ?
N4 C16 N3 107.6(2) . . ?
N4 C16 C17 126.1(2) . . ?
N3 C16 C17 126.3(2) . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 C16 122.0(2) . . ?
C18 C17 C16 119.4(3) . . ?
C19 C18 C17 120.6(3) . . ?
C20 C19 C18 120.4(3) . . ?
C21 C20 C19 119.9(3) . . ?
C20 C21 C22 120.0(3) . . ?
C17 C22 C21 120.4(3) . . ?
N3 C23 C25 111.5(2) . . ?
N3 C23 C26 106.6(2) . . ?
C25 C23 C26 108.9(2) . . ?
N3 C23 C24 111.7(2) . . ?
C25 C23 C24 109.7(2) . . ?
C26 C23 C24 108.4(3) . . ?
N4 C27 C29 110.2(2) . . ?
N4 C27 C30 107.0(2) . . ?
C29 C27 C30 108.9(2) . . ?
N4 C27 C28 111.6(2) . . ?
C29 C27 C28 110.6(2) . . ?
C30 C27 C28 108.5(2) . . ?
C35 C31 C32 104.6(2) . . ?
C35 C31 Si1 127.96(19) . . ?
C32 C31 Si1 127.4(2) . . ?
C35 C31 Fe1 68.44(15) . . ?
C32 C31 Fe1 69.32(15) . . ?
Si1 C31 Fe1 124.84(13) . . ?
C33 C32 C31 110.1(3) . . ?
C33 C32 Fe1 70.87(17) . . ?
C31 C32 Fe1 69.30(15) . . ?
C32 C33 C34 107.8(2) . . ?
C32 C33 Fe1 69.00(15) . . ?
C34 C33 Fe1 69.44(15) . . ?
C33 C34 C35 107.6(2) . . ?
C33 C34 Fe1 70.36(16) . . ?
C35 C34 Fe1 68.21(15) . . ?
C34 C35 C31 109.9(2) . . ?
C34 C35 Fe1 70.95(16) . . ?
C31 C35 Fe1 70.21(15) . . ?
C37 C36 C40 104.6(2) . . ?
C37 C36 Si2 128.3(2) . . ?
C40 C36 Si2 127.0(2) . . ?
C37 C36 Fe1 69.29(14) . . ?
C40 C36 Fe1 68.27(14) . . ?
Si2 C36 Fe1 123.72(14) . . ?
C38 C37 C36 110.3(2) . . ?
C38 C37 Fe1 70.17(15) . . ?
C36 C37 Fe1 69.72(15) . . ?
C39 C38 C37 107.0(2) . . ?
C39 C38 Fe1 69.27(16) . . ?
C37 C38 Fe1 69.06(15) . . ?
C38 C39 C40 108.6(2) . . ?
C38 C39 Fe1 70.66(16) . . ?
C40 C39 Fe1 68.90(16) . . ?
C39 C40 C36 109.5(3) . . ?
C39 C40 Fe1 70.21(16) . . ?
C36 C40 Fe1 70.23(15) . . ?
C43 C41 C47 117.0(3) . . ?
C43 C41 C42 121.6(3) . . ?
C47 C41 C42 121.2(3) . . ?
C43 C41 Fe2 69.24(16) . . ?
C47 C41 Fe2 69.49(16) . . ?
C42 C41 Fe2 137.4(2) . . ?
C41 C43 C44 121.4(3) . . ?
C41 C43 Fe2 71.83(17) . . ?
C44 C43 Fe2 69.45(16) . . ?
C45 C44 C43 121.1(3) . . ?
C45 C44 Fe2 70.50(17) . . ?
C43 C44 Fe2 70.81(16) . . ?
C44 C45 C46 117.5(3) . . ?
C44 C45 Fe2 69.98(16) . . ?
C46 C45 Fe2 69.94(16) . . ?
C47 C46 C45 121.1(3) . . ?
C47 C46 Fe2 71.34(16) . . ?
C45 C46 Fe2 70.38(16) . . ?
C46 C47 C41 121.8(3) . . ?
C46 C47 Fe2 69.45(16) . . ?
C41 C47 Fe2 71.49(16) . . ?
O1 C48 C49 109.9(4) . . ?
O1 C50 C51 110.6(4) . . ?
O2 C53 C52 109.6(3) . . ?
O2 C54 C55 109.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        61.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc1pwwjz
_database_code_depnum_ccdc_archive 'CCDC 1575932'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03301J 2017
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'


_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H60 Br2 Fe2 N4 Si2'
_chemical_formula_weight         996.68

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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   25.8064(2)
_cell_length_b                   14.18970(10)
_cell_length_c                   26.0933(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9554.98(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13280
_exptl_absorpt_correction_T_min  0.24995
_exptl_absorpt_correction_T_max  1.00000

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4112
_exptl_absorpt_coefficient_mu    7.569
_exptl_absorpt_correction_type   multi-scan
_cell_measurement_theta_min      3.3590
_cell_measurement_theta_max      73.4440
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34624
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         67.50
_reflns_number_total             8590
_reflns_number_gt                7216
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+2.5717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8590
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.955054(13) 0.34546(2) 0.123263(14) 0.03862(10) Uani 1 1 d . . .
Fe1 Fe 0.735916(15) 0.50411(3) 0.139164(14) 0.01553(10) Uani 1 1 d . . .
Si1 Si 0.85016(3) 0.52736(5) 0.06788(2) 0.01728(14) Uani 1 1 d . . .
N1 N 0.86008(8) 0.39046(15) 0.26821(8) 0.0183(4) Uani 1 1 d . . .
C1 C 0.85919(9) 0.46396(18) 0.30000(9) 0.0175(5) Uani 1 1 d . . .
Br2 Br 0.963202(12) 0.62724(2) 0.155674(13) 0.03799(10) Uani 1 1 d . . .
Fe2 Fe 0.910652(16) 0.49100(3) 0.139967(15) 0.01936(10) Uani 1 1 d . . .
Si2 Si 0.84795(3) 0.46815(5) 0.21212(2) 0.01680(14) Uani 1 1 d . . .
N2 N 0.84696(8) 0.53943(15) 0.27160(8) 0.0200(4) Uani 1 1 d . . .
C2 C 0.87118(10) 0.28950(18) 0.27712(10) 0.0222(5) Uani 1 1 d . . .
N3 N 0.84550(8) 0.46015(15) 0.00732(8) 0.0202(4) Uani 1 1 d . . .
C3 C 0.84777(11) 0.64081(19) 0.28544(10) 0.0257(6) Uani 1 1 d . . .
N4 N 0.86602(8) 0.60584(15) 0.01285(8) 0.0199(4) Uani 1 1 d . . .
C4 C 0.86820(10) 0.46181(19) 0.35634(9) 0.0199(5) Uani 1 1 d . . .
C5 C 0.91729(11) 0.4671(2) 0.37684(10) 0.0271(6) Uani 1 1 d . . .
H5 H 0.9465 0.4744 0.3550 0.033 Uiso 1 1 calc R . .
C6 C 0.92399(13) 0.4616(2) 0.42988(11) 0.0388(8) Uani 1 1 d . . .
H6 H 0.9578 0.4648 0.4442 0.047 Uiso 1 1 calc R . .
C7 C 0.88152(14) 0.4515(2) 0.46158(11) 0.0400(8) Uani 1 1 d . . .
H7 H 0.8862 0.4481 0.4976 0.048 Uiso 1 1 calc R . .
C8 C 0.83242(13) 0.4465(2) 0.44123(11) 0.0370(7) Uani 1 1 d . . .
H8 H 0.8033 0.4398 0.4632 0.044 Uiso 1 1 calc R . .
C9 C 0.82556(11) 0.4512(2) 0.38873(11) 0.0313(7) Uani 1 1 d . . .
H9 H 0.7917 0.4473 0.3747 0.038 Uiso 1 1 calc R . .
C10 C 0.93038(13) 0.2771(2) 0.28123(15) 0.0475(9) Uani 1 1 d . . .
H10A H 0.9471 0.3057 0.2513 0.071 Uiso 1 1 calc R . .
H10B H 0.9388 0.2097 0.2825 0.071 Uiso 1 1 calc R . .
H10C H 0.9429 0.3078 0.3125 0.071 Uiso 1 1 calc R . .
C11 C 0.84462(17) 0.2501(2) 0.32388(14) 0.0531(10) Uani 1 1 d . . .
H11A H 0.8592 0.2794 0.3547 0.080 Uiso 1 1 calc R . .
H11B H 0.8500 0.1818 0.3253 0.080 Uiso 1 1 calc R . .
H11C H 0.8074 0.2636 0.3220 0.080 Uiso 1 1 calc R . .
C12 C 0.85292(12) 0.2373(2) 0.22940(11) 0.0327(7) Uani 1 1 d . . .
H12A H 0.8154 0.2455 0.2255 0.049 Uiso 1 1 calc R . .
H12B H 0.8610 0.1701 0.2328 0.049 Uiso 1 1 calc R . .
H12C H 0.8706 0.2628 0.1992 0.049 Uiso 1 1 calc R . .
C13 C 0.80884(14) 0.6608(2) 0.32865(12) 0.0402(8) Uani 1 1 d . . .
H13A H 0.7749 0.6351 0.3193 0.060 Uiso 1 1 calc R . .
H13B H 0.8059 0.7290 0.3338 0.060 Uiso 1 1 calc R . .
H13C H 0.8209 0.6311 0.3604 0.060 Uiso 1 1 calc R . .
C14 C 0.90226(13) 0.6719(2) 0.30049(13) 0.0389(8) Uani 1 1 d . . .
H14A H 0.9129 0.6386 0.3316 0.058 Uiso 1 1 calc R . .
H14B H 0.9025 0.7399 0.3068 0.058 Uiso 1 1 calc R . .
H14C H 0.9264 0.6571 0.2726 0.058 Uiso 1 1 calc R . .
C15 C 0.83088(12) 0.6940(2) 0.23739(11) 0.0321(7) Uani 1 1 d . . .
H15A H 0.8548 0.6799 0.2093 0.048 Uiso 1 1 calc R . .
H15B H 0.8312 0.7619 0.2443 0.048 Uiso 1 1 calc R . .
H15C H 0.7958 0.6743 0.2278 0.048 Uiso 1 1 calc R . .
C17 C 0.88206(11) 0.70503(19) 0.00520(10) 0.0267(6) Uani 1 1 d . . .
C18 C 0.84308(12) 0.35964(19) -0.00806(11) 0.0286(6) Uani 1 1 d . . .
C19 C 0.86680(10) 0.53922(18) -0.07677(9) 0.0200(5) Uani 1 1 d . . .
C20 C 0.91450(11) 0.5311(2) -0.10033(10) 0.0277(6) Uani 1 1 d . . .
H20 H 0.9448 0.5217 -0.0803 0.033 Uiso 1 1 calc R . .
C21 C 0.91811(12) 0.5367(2) -0.15319(11) 0.0367(7) Uani 1 1 d . . .
H21 H 0.9509 0.5311 -0.1694 0.044 Uiso 1 1 calc R . .
C22 C 0.87404(12) 0.5506(2) -0.18230(11) 0.0343(7) Uani 1 1 d . . .
H22 H 0.8767 0.5544 -0.2186 0.041 Uiso 1 1 calc R . .
C23 C 0.82622(12) 0.5588(2) -0.15907(11) 0.0326(7) Uani 1 1 d . . .
H23 H 0.7960 0.5680 -0.1792 0.039 Uiso 1 1 calc R . .
C24 C 0.82258(10) 0.5537(2) -0.10612(10) 0.0265(6) Uani 1 1 d . . .
H24 H 0.7898 0.5601 -0.0899 0.032 Uiso 1 1 calc R . .
C25 C 0.86345(13) 0.7580(2) 0.05233(11) 0.0368(7) Uani 1 1 d . . .
H25A H 0.8256 0.7551 0.0541 0.055 Uiso 1 1 calc R . .
H25B H 0.8745 0.8240 0.0501 0.055 Uiso 1 1 calc R . .
H25C H 0.8783 0.7292 0.0831 0.055 Uiso 1 1 calc R . .
C26 C 0.94165(13) 0.7087(3) 0.00325(15) 0.0504(9) Uani 1 1 d . . .
H26A H 0.9559 0.6748 0.0328 0.076 Uiso 1 1 calc R . .
H26B H 0.9531 0.7745 0.0042 0.076 Uiso 1 1 calc R . .
H26C H 0.9538 0.6792 -0.0285 0.076 Uiso 1 1 calc R . .
C27 C 0.85904(16) 0.7492(2) -0.04258(13) 0.0484(9) Uani 1 1 d . . .
H27A H 0.8730 0.7177 -0.0730 0.073 Uiso 1 1 calc R . .
H27B H 0.8679 0.8163 -0.0437 0.073 Uiso 1 1 calc R . .
H27C H 0.8213 0.7421 -0.0419 0.073 Uiso 1 1 calc R . .
C28 C 0.82600(13) 0.3056(2) 0.03942(11) 0.0353(7) Uani 1 1 d . . .
H28A H 0.8507 0.3168 0.0673 0.053 Uiso 1 1 calc R . .
H28B H 0.8248 0.2380 0.0316 0.053 Uiso 1 1 calc R . .
H28C H 0.7915 0.3270 0.0499 0.053 Uiso 1 1 calc R . .
C29 C 0.80320(14) 0.3442(2) -0.05075(12) 0.0417(8) Uani 1 1 d . . .
H29A H 0.7699 0.3716 -0.0405 0.063 Uiso 1 1 calc R . .
H29B H 0.7989 0.2765 -0.0568 0.063 Uiso 1 1 calc R . .
H29C H 0.8153 0.3747 -0.0823 0.063 Uiso 1 1 calc R . .
C30 C 0.89668(14) 0.3251(2) -0.02452(13) 0.0448(9) Uani 1 1 d . . .
H30A H 0.9073 0.3583 -0.0557 0.067 Uiso 1 1 calc R . .
H30B H 0.8954 0.2572 -0.0312 0.067 Uiso 1 1 calc R . .
H30C H 0.9217 0.3378 0.0029 0.067 Uiso 1 1 calc R . .
C31 C 0.77773(10) 0.44517(17) 0.19895(9) 0.0188(5) Uani 1 1 d . . .
C32 C 0.73229(10) 0.49260(19) 0.21745(10) 0.0216(5) Uani 1 1 d . . .
H32 H 0.7321 0.5429 0.2415 0.026 Uiso 1 1 calc R . .
C33 C 0.68767(10) 0.4523(2) 0.19418(10) 0.0265(6) Uani 1 1 d . . .
H33 H 0.6528 0.4714 0.1997 0.032 Uiso 1 1 calc R . .
C34 C 0.70417(11) 0.3791(2) 0.16139(10) 0.0271(6) Uani 1 1 d . . .
H34 H 0.6823 0.3397 0.1414 0.033 Uiso 1 1 calc R . .
C35 C 0.75925(11) 0.37441(18) 0.16353(10) 0.0225(6) Uani 1 1 d . . .
H35 H 0.7804 0.3318 0.1448 0.027 Uiso 1 1 calc R . .
C36 C 0.70865(11) 0.63186(19) 0.11647(10) 0.0266(6) Uani 1 1 d . . .
H36 H 0.6876 0.6731 0.1362 0.032 Uiso 1 1 calc R . .
C37 C 0.76359(11) 0.63136(18) 0.11541(10) 0.0226(6) Uani 1 1 d . . .
H37 H 0.7855 0.6720 0.1346 0.027 Uiso 1 1 calc R . .
C38 C 0.78075(10) 0.55933(18) 0.08058(9) 0.0185(5) Uani 1 1 d . . .
C39 C 0.73454(10) 0.5163(2) 0.06073(10) 0.0229(6) Uani 1 1 d . . .
H39 H 0.7335 0.4663 0.0365 0.028 Uiso 1 1 calc R . .
C40 C 0.69075(10) 0.5606(2) 0.08320(10) 0.0266(6) Uani 1 1 d . . .
H40 H 0.6555 0.5450 0.0769 0.032 Uiso 1 1 calc R . .
C41 C 0.94753(13) -0.0978(3) 0.15096(19) 0.0542(11) Uani 1 1 d . . .
H41 H 0.9425 -0.1624 0.1428 0.065 Uiso 1 1 calc R . .
C42 C 0.95978(13) -0.0709(3) 0.20064(18) 0.0556(11) Uani 1 1 d . . .
H42 H 0.9628 -0.1171 0.2268 0.067 Uiso 1 1 calc R . .
C43 C 0.96772(13) 0.0240(3) 0.21224(14) 0.0470(9) Uani 1 1 d . . .
H43 H 0.9766 0.0429 0.2460 0.056 Uiso 1 1 calc R . .
C44 C 0.96243(12) 0.0895(2) 0.17402(14) 0.0431(8) Uani 1 1 d . . .
H44 H 0.9676 0.1543 0.1816 0.052 Uiso 1 1 calc R . .
C46 C 0.94277(13) -0.0305(3) 0.11408(16) 0.0514(10) Uani 1 1 d . . .
H46 H 0.9344 -0.0486 0.0800 0.062 Uiso 1 1 calc R . .
C16 C 0.86063(9) 0.53511(18) -0.02006(9) 0.0176(5) Uani 1 1 d . . .
C45 C 0.94999(13) 0.0635(3) 0.12550(16) 0.0478(9) Uani 1 1 d . . .
H45 H 0.9463 0.1099 0.0995 0.057 Uiso 1 1 calc R . .


_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
Br1 Fe2 2.4015(5) . ?
Fe1 C36 2.033(3) . ?
Fe1 C40 2.033(3) . ?
Fe1 C33 2.037(3) . ?
Fe1 C35 2.038(3) . ?
Fe1 C37 2.038(3) . ?
Fe1 C34 2.038(3) . ?
Fe1 C32 2.051(3) . ?
Fe1 C39 2.054(2) . ?
Fe1 C38 2.071(2) . ?
Fe1 C31 2.073(2) . ?
Si1 N3 1.850(2) . ?
Si1 N4 1.863(2) . ?
Si1 C38 1.877(3) . ?
Si1 Fe2 2.4983(8) . ?
N1 C1 1.333(3) . ?
N1 C2 1.479(3) . ?
N1 Si2 1.859(2) . ?
C1 N2 1.340(3) . ?
C1 C4 1.489(3) . ?
Br2 Fe2 2.3968(5) . ?
Fe2 Si2 2.5037(8) . ?
Si2 N2 1.853(2) . ?
Si2 C31 1.873(3) . ?
N2 C3 1.483(3) . ?
C2 C11 1.507(4) . ?
C2 C12 1.523(4) . ?
C2 C10 1.542(4) . ?
N3 C16 1.339(3) . ?
N3 C18 1.483(3) . ?
C3 C14 1.525(4) . ?
C3 C15 1.527(4) . ?
C3 C13 1.537(4) . ?
N4 C16 1.328(3) . ?
N4 C17 1.481(3) . ?
C4 C5 1.377(4) . ?
C4 C9 1.395(4) . ?
C5 C6 1.397(4) . ?
C6 C7 1.380(5) . ?
C7 C8 1.376(5) . ?
C8 C9 1.383(4) . ?
C17 C27 1.517(4) . ?
C17 C25 1.519(4) . ?
C17 C26 1.540(4) . ?
C18 C28 1.522(4) . ?
C18 C30 1.529(4) . ?
C18 C29 1.532(4) . ?
C19 C20 1.381(4) . ?
C19 C24 1.389(4) . ?
C19 C16 1.489(3) . ?
C20 C21 1.385(4) . ?
C21 C22 1.382(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.387(4) . ?
C31 C32 1.436(4) . ?
C31 C35 1.446(4) . ?
C32 C33 1.421(4) . ?
C33 C34 1.412(4) . ?
C34 C35 1.424(4) . ?
C36 C40 1.411(4) . ?
C36 C37 1.418(4) . ?
C37 C38 1.438(3) . ?
C38 C39 1.436(4) . ?
C39 C40 1.420(4) . ?
C41 C46 1.361(6) . ?
C41 C42 1.388(6) . ?
C42 C43 1.395(5) . ?
C43 C44 1.370(5) . ?
C44 C45 1.357(5) . ?
C46 C45 1.380(5) . ?

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
C36 Fe1 C40 40.61(12) . . ?
C36 Fe1 C33 108.38(11) . . ?
C40 Fe1 C33 107.33(11) . . ?
C36 Fe1 C35 176.80(11) . . ?
C40 Fe1 C35 138.53(11) . . ?
C33 Fe1 C35 68.60(11) . . ?
C36 Fe1 C37 40.77(11) . . ?
C40 Fe1 C37 68.49(11) . . ?
C33 Fe1 C37 138.40(11) . . ?
C35 Fe1 C37 142.31(11) . . ?
C36 Fe1 C34 136.05(12) . . ?
C40 Fe1 C34 108.48(11) . . ?
C33 Fe1 C34 40.54(12) . . ?
C35 Fe1 C34 40.89(11) . . ?
C37 Fe1 C34 176.72(11) . . ?
C36 Fe1 C32 110.20(11) . . ?
C40 Fe1 C32 136.09(11) . . ?
C33 Fe1 C32 40.69(11) . . ?
C35 Fe1 C32 68.34(10) . . ?
C37 Fe1 C32 112.91(11) . . ?
C34 Fe1 C32 68.22(11) . . ?
C36 Fe1 C39 68.21(11) . . ?
C40 Fe1 C39 40.65(11) . . ?
C33 Fe1 C39 136.20(11) . . ?
C35 Fe1 C39 113.06(11) . . ?
C37 Fe1 C39 68.21(11) . . ?
C34 Fe1 C39 110.46(11) . . ?
C32 Fe1 C39 176.38(11) . . ?
C36 Fe1 C38 68.96(10) . . ?
C40 Fe1 C38 68.96(10) . . ?
C33 Fe1 C38 176.29(10) . . ?
C35 Fe1 C38 114.00(11) . . ?
C37 Fe1 C38 40.95(10) . . ?
C34 Fe1 C38 139.80(11) . . ?
C32 Fe1 C38 142.25(10) . . ?
C39 Fe1 C38 40.75(10) . . ?
C36 Fe1 C31 139.40(11) . . ?
C40 Fe1 C31 176.35(11) . . ?
C33 Fe1 C31 69.05(10) . . ?
C35 Fe1 C31 41.16(10) . . ?
C37 Fe1 C31 113.82(11) . . ?
C34 Fe1 C31 69.14(10) . . ?
C32 Fe1 C31 40.74(10) . . ?
C39 Fe1 C31 142.43(11) . . ?
C38 Fe1 C31 114.66(10) . . ?
N3 Si1 N4 70.36(9) . . ?
N3 Si1 C38 102.32(11) . . ?
N4 Si1 C38 101.61(10) . . ?
N3 Si1 Fe2 125.26(8) . . ?
N4 Si1 Fe2 124.52(7) . . ?
C38 Si1 Fe2 120.88(8) . . ?
C1 N1 C2 131.6(2) . . ?
C1 N1 Si2 91.31(16) . . ?
C2 N1 Si2 136.95(17) . . ?
N1 C1 N2 106.6(2) . . ?
N1 C1 C4 126.6(2) . . ?
N2 C1 C4 126.8(2) . . ?
Br2 Fe2 Br1 117.04(2) . . ?
Br2 Fe2 Si1 108.40(2) . . ?
Br1 Fe2 Si1 109.82(2) . . ?
Br2 Fe2 Si2 109.97(2) . . ?
Br1 Fe2 Si2 109.48(2) . . ?
Si1 Fe2 Si2 100.90(3) . . ?
N2 Si2 N1 70.53(9) . . ?
N2 Si2 C31 103.62(10) . . ?
N1 Si2 C31 101.78(10) . . ?
N2 Si2 Fe2 124.62(7) . . ?
N1 Si2 Fe2 124.06(7) . . ?
C31 Si2 Fe2 120.65(8) . . ?
C1 N2 C3 129.6(2) . . ?
C1 N2 Si2 91.35(16) . . ?
C3 N2 Si2 137.16(18) . . ?
N1 C2 C11 113.5(2) . . ?
N1 C2 C12 106.4(2) . . ?
C11 C2 C12 109.9(3) . . ?
N1 C2 C10 108.3(2) . . ?
C11 C2 C10 110.6(3) . . ?
C12 C2 C10 107.9(2) . . ?
C16 N3 C18 129.2(2) . . ?
C16 N3 Si1 91.56(16) . . ?
C18 N3 Si1 136.87(18) . . ?
N2 C3 C14 110.8(2) . . ?
N2 C3 C15 106.0(2) . . ?
C14 C3 C15 109.4(2) . . ?
N2 C3 C13 110.4(2) . . ?
C14 C3 C13 111.1(2) . . ?
C15 C3 C13 108.9(2) . . ?
C16 N4 C17 131.3(2) . . ?
C16 N4 Si1 91.35(16) . . ?
C17 N4 Si1 137.19(17) . . ?
C5 C4 C9 119.7(2) . . ?
C5 C4 C1 121.7(2) . . ?
C9 C4 C1 118.5(2) . . ?
C4 C5 C6 119.7(3) . . ?
C7 C6 C5 120.1(3) . . ?
C8 C7 C6 120.4(3) . . ?
C7 C8 C9 119.8(3) . . ?
C8 C9 C4 120.3(3) . . ?
N4 C17 C27 113.2(2) . . ?
N4 C17 C25 105.8(2) . . ?
C27 C17 C25 109.7(3) . . ?
N4 C17 C26 108.4(2) . . ?
C27 C17 C26 110.5(3) . . ?
C25 C17 C26 109.0(3) . . ?
N3 C18 C28 106.1(2) . . ?
N3 C18 C30 110.2(2) . . ?
C28 C18 C30 109.2(3) . . ?
N3 C18 C29 111.2(2) . . ?
C28 C18 C29 109.0(3) . . ?
C30 C18 C29 111.0(3) . . ?
C20 C19 C24 119.9(2) . . ?
C20 C19 C16 122.3(2) . . ?
C24 C19 C16 117.8(2) . . ?
C19 C20 C21 119.9(3) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 120.4(3) . . ?
C22 C23 C24 119.6(3) . . ?
C23 C24 C19 120.1(3) . . ?
C32 C31 C35 105.7(2) . . ?
C32 C31 Si2 130.31(19) . . ?
C35 C31 Si2 123.9(2) . . ?
C32 C31 Fe1 68.82(14) . . ?
C35 C31 Fe1 68.13(14) . . ?
Si2 C31 Fe1 124.86(13) . . ?
C33 C32 C31 109.2(2) . . ?
C33 C32 Fe1 69.12(15) . . ?
C31 C32 Fe1 70.44(14) . . ?
C34 C33 C32 108.1(2) . . ?
C34 C33 Fe1 69.78(15) . . ?
C32 C33 Fe1 70.19(15) . . ?
C33 C34 C35 108.1(2) . . ?
C33 C34 Fe1 69.68(15) . . ?
C35 C34 Fe1 69.54(15) . . ?
C34 C35 C31 108.8(2) . . ?
C34 C35 Fe1 69.57(16) . . ?
C31 C35 Fe1 70.71(14) . . ?
C40 C36 C37 108.2(2) . . ?
C40 C36 Fe1 69.71(15) . . ?
C37 C36 Fe1 69.82(15) . . ?
C36 C37 C38 108.9(2) . . ?
C36 C37 Fe1 69.41(15) . . ?
C38 C37 Fe1 70.75(14) . . ?
C39 C38 C37 105.9(2) . . ?
C39 C38 Si1 128.7(2) . . ?
C37 C38 Si1 125.3(2) . . ?
C39 C38 Fe1 68.99(14) . . ?
C37 C38 Fe1 68.29(14) . . ?
Si1 C38 Fe1 124.88(13) . . ?
C40 C39 C38 108.9(2) . . ?
C40 C39 Fe1 68.88(15) . . ?
C38 C39 Fe1 70.26(14) . . ?
C36 C40 C39 108.1(2) . . ?
C36 C40 Fe1 69.68(15) . . ?
C39 C40 Fe1 70.47(15) . . ?
C46 C41 C42 119.2(4) . . ?
C41 C42 C43 120.1(4) . . ?
C44 C43 C42 118.8(4) . . ?
C45 C44 C43 121.3(3) . . ?
C41 C46 C45 120.9(4) . . ?
N4 C16 N3 106.6(2) . . ?
N4 C16 C19 127.0(2) . . ?
N3 C16 C19 126.3(2) . . ?
C44 C45 C46 119.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1pwwk0
_database_code_depnum_ccdc_archive 'CCDC 1575933'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT03301J 2017
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H54 Cl2 Fe2 N4 Si2'
_chemical_formula_weight         829.65

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'
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'
Cl Cl 0.3639 0.7018 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8818(3)
_cell_length_b                   14.0127(4)
_cell_length_c                   17.8488(5)
_cell_angle_alpha                77.829(3)
_cell_angle_beta                 78.217(2)
_cell_angle_gamma                71.436(2)
_cell_volume                     3181.94(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13389
_cell_measurement_theta_min      3.3910
_cell_measurement_theta_max      73.5990

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    4.949
_exptl_absorpt_correction_T_min  0.32292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22070
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         67.50
_reflns_number_total             11452
_reflns_number_gt                10338
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         11452
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.145596(16) 1.061335(17) 0.196897(13) 0.02441(6) Uani 1 1 d . . .
Cl1 Cl 0.41564(3) 0.88958(3) 0.44554(2) 0.03380(9) Uani 1 1 d . . .
Si1 Si 0.23864(3) 0.84220(3) 0.32585(2) 0.01953(8) Uani 1 1 d . . .
N1 N 0.18139(8) 0.76892(9) 0.41274(7) 0.0221(2) Uani 1 1 d . . .
C1 C 0.19750(9) 0.69184(10) 0.37515(8) 0.0217(3) Uani 1 1 d . . .
Fe2 Fe 0.408138(15) 0.868474(15) 0.325252(12) 0.02007(6) Uani 1 1 d . . .
Cl2 Cl 0.53508(3) 0.74817(3) 0.26591(2) 0.03350(8) Uani 1 1 d . . .
Si2 Si 0.39039(3) 1.03369(3) 0.23694(2) 0.02006(8) Uani 1 1 d . . .
N2 N 0.50709(9) 1.06680(9) 0.18203(7) 0.0236(2) Uani 1 1 d . . .
C2 C 0.18763(10) 0.58845(10) 0.41023(9) 0.0246(3) Uani 1 1 d . . .
N3 N 0.40056(9) 1.14687(8) 0.26836(7) 0.0236(2) Uani 1 1 d . . .
C3 C 0.10487(11) 0.55858(12) 0.40067(10) 0.0314(3) Uani 1 1 d . . .
H3 H 0.0554 0.6028 0.3696 0.038 Uiso 1 1 calc R . .
C4 C 0.09547(12) 0.46298(13) 0.43731(10) 0.0363(4) Uani 1 1 d . . .
H4 H 0.0397 0.4418 0.4303 0.044 Uiso 1 1 calc R . .
C5 C 0.16616(13) 0.39851(12) 0.48367(10) 0.0365(4) Uani 1 1 d . . .
H5 H 0.1578 0.3345 0.5096 0.044 Uiso 1 1 calc R . .
C6 C 0.24903(12) 0.42785(11) 0.49207(10) 0.0326(3) Uani 1 1 d . . .
H6 H 0.2984 0.3834 0.5231 0.039 Uiso 1 1 calc R . .
C7 C 0.26015(11) 0.52263(11) 0.45496(9) 0.0280(3) Uani 1 1 d . . .
H7 H 0.3176 0.5423 0.4603 0.034 Uiso 1 1 calc R . .
N8 N 0.22866(8) 0.72494(9) 0.30014(7) 0.0230(2) Uani 1 1 d . . .
C8 C 0.27450(11) 0.66614(11) 0.23488(9) 0.0290(3) Uani 1 1 d . . .
C9 C 0.19382(15) 0.62728(15) 0.21324(11) 0.0436(4) Uani 1 1 d . . .
H9A H 0.1781 0.5736 0.2545 0.065 Uiso 1 1 calc R . .
H9B H 0.2207 0.5998 0.1646 0.065 Uiso 1 1 calc R . .
H9C H 0.1311 0.6837 0.2069 0.065 Uiso 1 1 calc R . .
C10 C 0.36912(13) 0.57852(12) 0.25440(10) 0.0367(4) Uani 1 1 d . . .
H10A H 0.4217 0.6060 0.2634 0.055 Uiso 1 1 calc R . .
H10B H 0.3964 0.5399 0.2111 0.055 Uiso 1 1 calc R . .
H10C H 0.3500 0.5335 0.3012 0.055 Uiso 1 1 calc R . .
C11 C 0.30610(13) 0.74207(13) 0.16675(9) 0.0347(3) Uani 1 1 d . . .
H11A H 0.2461 0.8004 0.1565 0.052 Uiso 1 1 calc R . .
H11B H 0.3332 0.7088 0.1206 0.052 Uiso 1 1 calc R . .
H11C H 0.3592 0.7657 0.1795 0.052 Uiso 1 1 calc R . .
C12 C 0.14159(10) 0.78196(10) 0.49487(8) 0.0233(3) Uani 1 1 d . . .
C13 C 0.22282(12) 0.72491(13) 0.54707(10) 0.0343(3) Uani 1 1 d . . .
H13A H 0.2385 0.6514 0.5479 0.051 Uiso 1 1 calc R . .
H13B H 0.1969 0.7406 0.5997 0.051 Uiso 1 1 calc R . .
H13C H 0.2853 0.7460 0.5272 0.051 Uiso 1 1 calc R . .
C14 C 0.04412(13) 0.74787(15) 0.52269(10) 0.0396(4) Uani 1 1 d . . .
H14A H -0.0093 0.7900 0.4914 0.059 Uiso 1 1 calc R . .
H14B H 0.0200 0.7556 0.5773 0.059 Uiso 1 1 calc R . .
H14C H 0.0593 0.6762 0.5172 0.059 Uiso 1 1 calc R . .
C15 C 0.11570(13) 0.89551(12) 0.49623(9) 0.0346(3) Uani 1 1 d . . .
H15A H 0.1770 0.9184 0.4751 0.052 Uiso 1 1 calc R . .
H15B H 0.0923 0.9086 0.5497 0.052 Uiso 1 1 calc R . .
H15C H 0.0611 0.9327 0.4647 0.052 Uiso 1 1 calc R . .
C16 C 0.49271(10) 1.13865(10) 0.22451(8) 0.0229(3) Uani 1 1 d . . .
C17 C 0.56923(11) 1.19166(12) 0.22826(10) 0.0315(3) Uani 1 1 d . . .
C18 C 0.56653(14) 1.28800(13) 0.18782(12) 0.0433(4) Uani 1 1 d . . .
H18 H 0.5152 1.3232 0.1557 0.052 Uiso 1 1 calc R . .
C19 C 0.64054(18) 1.33316(16) 0.19481(15) 0.0594(6) Uani 1 1 d . . .
H19 H 0.6393 1.3994 0.1674 0.071 Uiso 1 1 calc R . .
C20 C 0.71491(17) 1.28179(19) 0.24136(16) 0.0638(6) Uani 1 1 d . . .
H20 H 0.7643 1.3133 0.2460 0.077 Uiso 1 1 calc R . .
C21 C 0.71863(15) 1.18642(17) 0.28093(14) 0.0542(5) Uani 1 1 d . . .
H21 H 0.7705 1.1514 0.3125 0.065 Uiso 1 1 calc R . .
C22 C 0.64557(13) 1.14101(14) 0.27446(11) 0.0410(4) Uani 1 1 d . . .
H22 H 0.6478 1.0746 0.3019 0.049 Uiso 1 1 calc R . .
C23 C 0.59043(10) 1.02926(11) 0.12016(9) 0.0269(3) Uani 1 1 d . . .
C24 C 0.56075(16) 0.95094(16) 0.09028(12) 0.0509(5) Uani 1 1 d . . .
H24A H 0.5549 0.8945 0.1323 0.076 Uiso 1 1 calc R . .
H24B H 0.6135 0.9249 0.0479 0.076 Uiso 1 1 calc R . .
H24C H 0.4946 0.9826 0.0712 0.076 Uiso 1 1 calc R . .
C25 C 0.69200(16) 0.9748(2) 0.15142(15) 0.0810(9) Uani 1 1 d . . .
H25A H 0.7166 1.0244 0.1676 0.121 Uiso 1 1 calc R . .
H25B H 0.7430 0.9423 0.1107 0.121 Uiso 1 1 calc R . .
H25C H 0.6814 0.9228 0.1959 0.121 Uiso 1 1 calc R . .
C26 C 0.5999(2) 1.11598(16) 0.05515(12) 0.0630(6) Uani 1 1 d . . .
H26A H 0.5336 1.1484 0.0364 0.095 Uiso 1 1 calc R . .
H26B H 0.6519 1.0895 0.0126 0.095 Uiso 1 1 calc R . .
H26C H 0.6203 1.1663 0.0742 0.095 Uiso 1 1 calc R . .
C27 C 0.34970(11) 1.20840(11) 0.33148(9) 0.0284(3) Uani 1 1 d . . .
C28 C 0.25249(12) 1.17614(12) 0.36586(10) 0.0338(3) Uani 1 1 d . . .
H28A H 0.2099 1.1889 0.3253 0.051 Uiso 1 1 calc R . .
H28B H 0.2138 1.2155 0.4073 0.051 Uiso 1 1 calc R . .
H28C H 0.2715 1.1033 0.3871 0.051 Uiso 1 1 calc R . .
C29 C 0.32001(14) 1.32109(12) 0.29620(12) 0.0436(4) Uani 1 1 d . . .
H29A H 0.3823 1.3414 0.2731 0.065 Uiso 1 1 calc R . .
H29B H 0.2816 1.3620 0.3368 0.065 Uiso 1 1 calc R . .
H29C H 0.2771 1.3321 0.2561 0.065 Uiso 1 1 calc R . .
C30 C 0.41691(14) 1.18740(15) 0.39371(10) 0.0409(4) Uani 1 1 d . . .
H30A H 0.4417 1.1137 0.4106 0.061 Uiso 1 1 calc R . .
H30B H 0.3768 1.2205 0.4380 0.061 Uiso 1 1 calc R . .
H30C H 0.4756 1.2144 0.3728 0.061 Uiso 1 1 calc R . .
C31 C 0.29249(11) 1.08073(11) 0.16947(9) 0.0265(3) Uani 1 1 d . . .
C32 C 0.27765(11) 1.01682(13) 0.12233(9) 0.0318(3) Uani 1 1 d . . .
H32 H 0.3171 0.9481 0.1196 0.038 Uiso 1 1 calc R . .
C33 C 0.19495(13) 1.07208(17) 0.08025(10) 0.0440(4) Uani 1 1 d . . .
H33 H 0.1706 1.0475 0.0442 0.053 Uiso 1 1 calc R . .
C34 C 0.15569(14) 1.16998(15) 0.10184(11) 0.0470(5) Uani 1 1 d . . .
H34 H 0.0995 1.2229 0.0832 0.056 Uiso 1 1 calc R . .
C35 C 0.21433(12) 1.17617(13) 0.15624(11) 0.0377(4) Uani 1 1 d . . .
H35 H 0.2037 1.2340 0.1801 0.045 Uiso 1 1 calc R . .
C36 C 0.12812(10) 0.94764(10) 0.28996(8) 0.0220(3) Uani 1 1 d . . .
C37 C 0.09337(10) 1.04652(11) 0.31293(9) 0.0261(3) Uani 1 1 d . . .
H37 H 0.1198 1.0666 0.3503 0.031 Uiso 1 1 calc R . .
C38 C 0.01247(11) 1.11034(12) 0.27060(10) 0.0350(3) Uani 1 1 d . . .
H38 H -0.0244 1.1792 0.2755 0.042 Uiso 1 1 calc R . .
C39 C -0.00252(11) 1.05253(13) 0.22041(10) 0.0360(4) Uani 1 1 d . . .
H39 H -0.0513 1.0760 0.1853 0.043 Uiso 1 1 calc R . .
C40 C 0.06740(10) 0.95354(12) 0.23119(9) 0.0287(3) Uani 1 1 d . . .
H40 H 0.0735 0.8998 0.2042 0.034 Uiso 1 1 calc R . .


_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 C32 2.0364(15) . ?
Fe1 C37 2.0394(15) . ?
Fe1 C34 2.0410(17) . ?
Fe1 C33 2.0440(17) . ?
Fe1 C38 2.0487(15) . ?
Fe1 C39 2.0510(14) . ?
Fe1 C40 2.0536(14) . ?
Fe1 C35 2.0564(15) . ?
Fe1 C36 2.0789(14) . ?
Fe1 C31 2.0883(13) . ?
Cl1 Fe2 2.2553(4) . ?
Si1 N8 1.8490(11) . ?
Si1 N1 1.8536(12) . ?
Si1 C36 1.8725(14) . ?
Si1 C1 2.3062(13) . ?
Si1 Fe2 2.4923(4) . ?
N1 C1 1.3255(17) . ?
N1 C12 1.4852(18) . ?
C1 N8 1.3506(19) . ?
C1 C2 1.4895(19) . ?
Fe2 Cl2 2.2734(4) . ?
Fe2 Si2 2.4823(4) . ?
Si2 N3 1.8438(11) . ?
Si2 N2 1.8543(11) . ?
Si2 C31 1.8696(15) . ?
Si2 C16 2.3008(13) . ?
N2 C16 1.3269(18) . ?
N2 C23 1.4732(18) . ?
C2 C7 1.388(2) . ?
C2 C3 1.393(2) . ?
N3 C16 1.3408(18) . ?
N3 C27 1.4859(18) . ?
C3 C4 1.395(2) . ?
C4 C5 1.384(3) . ?
C5 C6 1.383(2) . ?
C6 C7 1.394(2) . ?
N8 C8 1.4861(18) . ?
C8 C10 1.528(2) . ?
C8 C11 1.529(2) . ?
C8 C9 1.534(2) . ?
C12 C15 1.520(2) . ?
C12 C13 1.523(2) . ?
C12 C14 1.5305(19) . ?
C16 C17 1.4955(19) . ?
C17 C18 1.383(2) . ?
C17 C22 1.392(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.378(4) . ?
C20 C21 1.364(3) . ?
C21 C22 1.392(2) . ?
C23 C24 1.511(2) . ?
C23 C26 1.512(2) . ?
C23 C25 1.529(2) . ?
C27 C30 1.517(2) . ?
C27 C29 1.527(2) . ?
C27 C28 1.528(2) . ?
C31 C32 1.435(2) . ?
C31 C35 1.438(2) . ?
C32 C33 1.422(2) . ?
C33 C34 1.410(3) . ?
C34 C35 1.420(3) . ?
C36 C37 1.4331(19) . ?
C36 C40 1.448(2) . ?
C37 C38 1.433(2) . ?
C38 C39 1.411(2) . ?
C39 C40 1.418(2) . ?

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
C32 Fe1 C37 139.86(6) . . ?
C32 Fe1 C34 68.12(7) . . ?
C37 Fe1 C34 141.17(8) . . ?
C32 Fe1 C33 40.80(7) . . ?
C37 Fe1 C33 177.68(6) . . ?
C34 Fe1 C33 40.39(9) . . ?
C32 Fe1 C38 178.38(7) . . ?
C37 Fe1 C38 41.04(6) . . ?
C34 Fe1 C38 110.38(7) . . ?
C33 Fe1 C38 138.38(7) . . ?
C32 Fe1 C39 140.43(7) . . ?
C37 Fe1 C39 68.31(6) . . ?
C34 Fe1 C39 107.91(7) . . ?
C33 Fe1 C39 109.89(7) . . ?
C38 Fe1 C39 40.27(7) . . ?
C32 Fe1 C40 113.40(6) . . ?
C37 Fe1 C40 68.24(6) . . ?
C34 Fe1 C40 134.80(7) . . ?
C33 Fe1 C40 109.45(7) . . ?
C38 Fe1 C40 68.05(6) . . ?
C39 Fe1 C40 40.41(6) . . ?
C32 Fe1 C35 67.92(7) . . ?
C37 Fe1 C35 114.18(7) . . ?
C34 Fe1 C35 40.55(7) . . ?
C33 Fe1 C35 68.11(8) . . ?
C38 Fe1 C35 110.56(7) . . ?
C39 Fe1 C35 135.50(7) . . ?
C40 Fe1 C35 174.94(6) . . ?
C32 Fe1 C36 112.60(6) . . ?
C37 Fe1 C36 40.72(5) . . ?
C34 Fe1 C36 175.83(6) . . ?
C33 Fe1 C36 137.56(7) . . ?
C38 Fe1 C36 68.94(6) . . ?
C39 Fe1 C36 68.79(6) . . ?
C40 Fe1 C36 41.03(6) . . ?
C35 Fe1 C36 143.62(6) . . ?
C32 Fe1 C31 40.69(6) . . ?
C37 Fe1 C31 113.10(6) . . ?
C34 Fe1 C31 68.59(6) . . ?
C33 Fe1 C31 68.79(6) . . ?
C38 Fe1 C31 138.47(6) . . ?
C39 Fe1 C31 176.05(6) . . ?
C40 Fe1 C31 143.42(6) . . ?
C35 Fe1 C31 40.61(6) . . ?
C36 Fe1 C31 114.80(5) . . ?
N8 Si1 N1 70.58(5) . . ?
N8 Si1 C36 105.80(6) . . ?
N1 Si1 C36 105.44(6) . . ?
N8 Si1 C1 35.84(5) . . ?
N1 Si1 C1 35.07(5) . . ?
C36 Si1 C1 112.93(5) . . ?
N8 Si1 Fe2 121.75(4) . . ?
N1 Si1 Fe2 119.25(4) . . ?
C36 Si1 Fe2 122.24(4) . . ?
C1 Si1 Fe2 124.76(4) . . ?
C1 N1 C12 132.05(11) . . ?
C1 N1 Si1 91.47(9) . . ?
C12 N1 Si1 136.25(9) . . ?
N1 C1 N8 106.13(11) . . ?
N1 C1 C2 126.25(13) . . ?
N8 C1 C2 127.56(12) . . ?
N1 C1 Si1 53.46(7) . . ?
N8 C1 Si1 53.29(6) . . ?
C2 C1 Si1 170.95(10) . . ?
Cl1 Fe2 Cl2 119.928(17) . . ?
Cl1 Fe2 Si2 109.442(15) . . ?
Cl2 Fe2 Si2 107.609(15) . . ?
Cl1 Fe2 Si1 108.269(14) . . ?
Cl2 Fe2 Si1 109.481(14) . . ?
Si2 Fe2 Si1 100.341(13) . . ?
N3 Si2 N2 70.56(5) . . ?
N3 Si2 C31 106.75(6) . . ?
N2 Si2 C31 106.02(6) . . ?
N3 Si2 C16 35.64(5) . . ?
N2 Si2 C16 35.21(5) . . ?
C31 Si2 C16 113.63(6) . . ?
N3 Si2 Fe2 121.71(4) . . ?
N2 Si2 Fe2 119.59(4) . . ?
C31 Si2 Fe2 121.10(4) . . ?
C16 Si2 Fe2 125.22(4) . . ?
C16 N2 C23 131.21(11) . . ?
C16 N2 Si2 91.10(8) . . ?
C23 N2 Si2 137.56(9) . . ?
C7 C2 C3 119.86(13) . . ?
C7 C2 C1 119.39(12) . . ?
C3 C2 C1 120.72(13) . . ?
C16 N3 C27 129.59(12) . . ?
C16 N3 Si2 91.12(9) . . ?
C27 N3 Si2 137.25(9) . . ?
C2 C3 C4 119.20(15) . . ?
C5 C4 C3 120.95(14) . . ?
C6 C5 C4 119.64(14) . . ?
C5 C6 C7 120.02(15) . . ?
C2 C7 C6 120.30(13) . . ?
C1 N8 C8 129.43(12) . . ?
C1 N8 Si1 90.87(8) . . ?
C8 N8 Si1 135.51(9) . . ?
N8 C8 C10 111.24(13) . . ?
N8 C8 C11 105.50(12) . . ?
C10 C8 C11 109.57(13) . . ?
N8 C8 C9 110.18(12) . . ?
C10 C8 C9 111.27(14) . . ?
C11 C8 C9 108.90(14) . . ?
N1 C12 C15 105.59(11) . . ?
N1 C12 C13 111.37(11) . . ?
C15 C12 C13 108.80(12) . . ?
N1 C12 C14 110.72(12) . . ?
C15 C12 C14 109.37(13) . . ?
C13 C12 C14 110.84(13) . . ?
N2 C16 N3 106.39(11) . . ?
N2 C16 C17 126.29(13) . . ?
N3 C16 C17 127.04(13) . . ?
N2 C16 Si2 53.69(6) . . ?
N3 C16 Si2 53.25(7) . . ?
C17 C16 Si2 168.91(11) . . ?
C18 C17 C22 119.53(15) . . ?
C18 C17 C16 122.50(15) . . ?
C22 C17 C16 117.97(14) . . ?
C17 C18 C19 119.18(19) . . ?
C20 C19 C18 120.22(19) . . ?
C21 C20 C19 120.97(17) . . ?
C20 C21 C22 119.3(2) . . ?
C21 C22 C17 120.84(18) . . ?
N2 C23 C24 106.60(12) . . ?
N2 C23 C26 110.01(13) . . ?
C24 C23 C26 109.41(16) . . ?
N2 C23 C25 111.58(14) . . ?
C24 C23 C25 107.05(18) . . ?
C26 C23 C25 111.99(19) . . ?
N3 C27 C30 112.08(13) . . ?
N3 C27 C29 108.81(13) . . ?
C30 C27 C29 111.40(14) . . ?
N3 C27 C28 105.08(11) . . ?
C30 C27 C28 109.80(14) . . ?
C29 C27 C28 109.45(14) . . ?
C32 C31 C35 105.46(14) . . ?
C32 C31 Si2 122.52(11) . . ?
C35 C31 Si2 131.84(12) . . ?
C32 C31 Fe1 67.71(8) . . ?
C35 C31 Fe1 68.51(8) . . ?
Si2 C31 Fe1 124.21(7) . . ?
C33 C32 C31 109.61(15) . . ?
C33 C32 Fe1 69.89(9) . . ?
C31 C32 Fe1 71.60(8) . . ?
C34 C33 C32 107.46(15) . . ?
C34 C33 Fe1 69.69(10) . . ?
C32 C33 Fe1 69.31(9) . . ?
C33 C34 C35 108.46(15) . . ?
C33 C34 Fe1 69.92(10) . . ?
C35 C34 Fe1 70.31(9) . . ?
C34 C35 C31 109.00(16) . . ?
C34 C35 Fe1 69.14(9) . . ?
C31 C35 Fe1 70.89(8) . . ?
C37 C36 C40 105.65(12) . . ?
C37 C36 Si1 123.89(10) . . ?
C40 C36 Si1 130.23(11) . . ?
C37 C36 Fe1 68.16(8) . . ?
C40 C36 Fe1 68.55(8) . . ?
Si1 C36 Fe1 123.31(6) . . ?
C36 C37 C38 109.19(13) . . ?
C36 C37 Fe1 71.12(8) . . ?
C38 C37 Fe1 69.83(9) . . ?
C39 C38 C37 107.68(14) . . ?
C39 C38 Fe1 69.95(9) . . ?
C37 C38 Fe1 69.13(8) . . ?
C38 C39 C40 108.48(14) . . ?
C38 C39 Fe1 69.78(9) . . ?
C40 C39 Fe1 69.89(8) . . ?
C39 C40 C36 108.98(13) . . ?
C39 C40 Fe1 69.70(8) . . ?
C36 C40 Fe1 70.42(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.039
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.013 0.012 0.003 1399.3 364.7
_platon_squeeze_details          
;
;
