# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cd1301f
_database_code_depnum_ccdc_archive 'CCDC 1054893'
_audit_update_record             
;
2015-03-18 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H41 Cl4 F4 Fe N4 S Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C55 H45 Cl8 F4 Fe N4 S Si'
_chemical_formula_weight         1237.55

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   11.785(2)
_cell_length_b                   21.887(4)
_cell_length_c                   12.845(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.1275(19)
_cell_angle_gamma                90.00
_cell_volume                     2948.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    16267
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      40.2

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1262
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            7729
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_reduction_process 'Lp corrections applied'
_reflns_number_total             7729
_reflns_number_gt                7184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Twin, SQUEEZE'

_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)+(0.0100P)²+15.5000P] 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   -0.03(3)
_refine_ls_number_reflns         7729
_refine_ls_number_parameters     618
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.005
_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 0.94128(8) 0.47950(5) 0.19263(8) 0.0238(2) Uani 1 1 d . . .
S1 S 0.79485(16) 0.40869(9) 0.08022(14) 0.0283(4) Uani 1 1 d . . .
Si1 Si 0.68255(18) 0.41952(11) -0.10718(16) 0.0297(5) Uani 1 1 d . . .
Cl4 Cl 1.1326(3) 0.70737(15) 0.1531(3) 0.0658(7) Uani 1 1 d . . .
Cl3 Cl 0.8363(2) 0.67228(15) 0.4549(2) 0.0695(8) Uani 1 1 d . . .
N3 N 0.8970(5) 0.4861(3) 0.3342(4) 0.0257(13) Uani 1 1 d . . .
N2 N 1.0890(5) 0.4196(3) 0.3021(4) 0.0234(12) Uani 1 1 d . . .
N1 N 1.0604(5) 0.5032(3) 0.1194(5) 0.0275(13) Uani 1 1 d . . .
N4 N 0.8693(5) 0.5679(3) 0.1520(5) 0.0244(13) Uani 1 1 d . . .
C6 C 1.3276(7) 0.3900(4) 0.1852(6) 0.0310(17) Uani 1 1 d . B .
C34 C 0.7826(7) 0.5951(4) 0.1828(6) 0.0284(16) Uani 1 1 d . . .
C38 C 0.9639(6) 0.6007(4) 0.0240(5) 0.0252(15) Uani 1 1 d . . .
C27 C 0.7512(7) 0.5737(4) 0.2675(6) 0.0285(16) Uani 1 1 d . . .
C23 C 0.9276(7) 0.4431(4) 0.4203(6) 0.0300(17) Uani 1 1 d . . .
C37 C 0.8808(6) 0.6080(4) 0.0733(6) 0.0267(16) Uani 1 1 d . . .
C28 C 0.6521(7) 0.6086(4) 0.2881(7) 0.0311(17) Uani 1 1 d . . .
C1 C 1.0447(6) 0.5511(4) 0.0440(6) 0.0291(16) Uani 1 1 d . . .
C15 C 1.0944(7) 0.3874(4) 0.3944(6) 0.0287(16) Uani 1 1 d . . .
C12 C 1.1837(6) 0.3970(4) 0.2790(6) 0.0279(16) Uani 1 1 d . . .
C36 C 0.7956(6) 0.6589(4) 0.0503(6) 0.0294(16) Uani 1 1 d . . .
H36 H 0.7838 0.6909 -0.0013 0.035 Uiso 1 1 calc R . .
C5 C 1.2177(6) 0.4188(4) 0.1939(6) 0.0300(17) Uani 1 1 d . . .
C11 C 1.3158(7) 0.3417(4) 0.1121(6) 0.0290(16) Uani 1 1 d . . .
C26 C 0.8095(6) 0.5237(4) 0.3409(6) 0.0258(15) Uani 1 1 d . . .
C13 C 1.2526(7) 0.3488(4) 0.3624(6) 0.0318(17) Uani 1 1 d . . .
H13 H 1.3217 0.3264 0.3669 0.038 Uiso 1 1 calc R . .
C35 C 0.7356(7) 0.6515(4) 0.1179(6) 0.0290(16) Uani 1 1 d . . .
H35 H 0.6755 0.6776 0.1219 0.035 Uiso 1 1 calc R . .
C24 C 0.8535(7) 0.4559(4) 0.4849(6) 0.0342(18) Uani 1 1 d . . .
H24 H 0.8559 0.4338 0.5477 0.041 Uiso 1 1 calc R . .
C25 C 0.7820(7) 0.5057(4) 0.4352(6) 0.0294(17) Uani 1 1 d . . .
H25 H 0.7259 0.5248 0.4574 0.035 Uiso 1 1 calc R . .
C2 C 1.1320(7) 0.5440(4) -0.0054(7) 0.0345(18) Uani 1 1 d . . .
H2 H 1.1379 0.5697 -0.0604 0.041 Uiso 1 1 calc R . .
C3 C 1.2027(6) 0.4946(4) 0.0411(6) 0.0323(18) Uani 1 1 d . . .
H3 H 1.2673 0.4796 0.0256 0.039 Uiso 1 1 calc R . .
C10 C 1.4174(7) 0.3170(4) 0.0998(7) 0.0368(19) Uani 1 1 d . C .
H10 H 1.4037 0.2852 0.0474 0.044 Uiso 1 1 calc R . .
C4 C 1.1596(6) 0.4688(4) 0.1202(6) 0.0289(16) Uani 1 1 d . . .
C45 C 0.7876(8) 0.4479(4) -0.1719(6) 0.0370(19) Uani 1 1 d . . .
H45A H 0.8231 0.4867 -0.1322 0.044 Uiso 1 1 calc R . .
C14 C 1.1947(7) 0.3435(4) 0.4321(6) 0.0327(17) Uani 1 1 d . . .
H14 H 1.2166 0.3161 0.4936 0.039 Uiso 1 1 calc R . .
C51 C 0.5452(6) 0.4738(4) -0.1402(6) 0.0306(16) Uani 1 1 d . . .
H51A H 0.4870 0.4706 -0.2239 0.037 Uiso 1 1 calc R . .
C33 C 0.6828(7) 0.6516(4) 0.3763(7) 0.0353(18) Uani 1 1 d . . .
F3 F 0.4877(4) 0.5535(3) 0.1266(5) 0.0622(18) Uani 1 1 d . . .
C9 C 1.5386(8) 0.3398(4) 0.1652(7) 0.040(2) Uani 1 1 d . . .
H9 H 1.6073 0.3231 0.1580 0.047 Uiso 1 1 calc R C .
C8 C 1.5577(8) 0.3888(5) 0.2436(8) 0.050(3) Uani 1 1 d . B .
H8 H 1.6387 0.4050 0.2881 0.061 Uiso 1 1 calc R . .
F4 F 0.8270(4) 0.6021(2) -0.2388(4) 0.0447(12) Uani 1 1 d . . .
C46 C 0.7171(9) 0.4633(6) -0.3015(7) 0.058(3) Uani 1 1 d . . .
H46A H 0.6786 0.4270 -0.3453 0.086 Uiso 1 1 calc R . .
H46B H 0.7761 0.4797 -0.3267 0.086 Uiso 1 1 calc R . .
H46C H 0.6520 0.4930 -0.3144 0.086 Uiso 1 1 calc R . .
C32 C 0.5910(9) 0.6802(4) 0.3976(8) 0.045(2) Uani 1 1 d . . .
H32 H 0.6145 0.7095 0.4562 0.053 Uiso 1 1 calc R . .
C48 C 0.6188(8) 0.3412(4) -0.1697(7) 0.039(2) Uani 1 1 d . . .
H48A H 0.6841 0.3217 -0.1857 0.047 Uiso 1 1 calc R . .
C47 C 0.9019(7) 0.4077(5) -0.1479(7) 0.044(2) Uani 1 1 d . . .
H47A H 0.9466 0.3987 -0.0658 0.066 Uiso 1 1 calc R . .
H47B H 0.9579 0.4287 -0.1716 0.066 Uiso 1 1 calc R . .
H47C H 0.8734 0.3703 -0.1911 0.066 Uiso 1 1 calc R . .
C31 C 0.4630(9) 0.6650(5) 0.3307(9) 0.053(3) Uani 1 1 d . . .
H31 H 0.4005 0.6838 0.3447 0.064 Uiso 1 1 calc R . .
C7 C 1.4531(8) 0.4123(5) 0.2527(7) 0.044(2) Uani 1 1 d . . .
C50 C 0.4977(9) 0.3474(5) -0.2895(8) 0.055(3) Uani 1 1 d . . .
H50A H 0.4379 0.3743 -0.2813 0.082 Uiso 1 1 calc R . .
H50B H 0.4593 0.3079 -0.3148 0.082 Uiso 1 1 calc R . .
H50C H 0.5210 0.3638 -0.3464 0.082 Uiso 1 1 calc R . .
C52 C 0.4700(8) 0.4554(4) -0.0731(8) 0.045(2) Uani 1 1 d . . .
H52A H 0.4268 0.4174 -0.1033 0.067 Uiso 1 1 calc R . .
H52B H 0.4086 0.4866 -0.0829 0.067 Uiso 1 1 calc R . .
H52C H 0.5278 0.4509 0.0085 0.067 Uiso 1 1 calc R . .
C39 C 0.9753(5) 0.6545(2) -0.0480(4) 0.0321(18) Uani 1 1 d G . .
C40 C 1.0526(4) 0.7038(3) 0.0104(3) 0.0376(19) Uani 1 1 d G . .
C41 C 1.0651(5) 0.7526(2) -0.0526(5) 0.045(2) Uani 1 1 d G . .
H41A H 1.1168 0.7856 -0.0135 0.054 Uiso 1 1 calc R . .
C42 C 1.0005(6) 0.7523(2) -0.1741(5) 0.057(3) Uani 1 1 d G . .
H42A H 1.0089 0.7850 -0.2163 0.069 Uiso 1 1 calc R . .
C43 C 0.9233(5) 0.7030(3) -0.2326(3) 0.057(3) Uani 1 1 d G . .
H43A H 0.8800 0.7027 -0.3139 0.068 Uiso 1 1 calc R . .
C44 C 0.9107(5) 0.6541(2) -0.1695(4) 0.043(2) Uani 1 1 d G . .
C53 C 0.5871(8) 0.5394(4) -0.1151(8) 0.043(2) Uani 1 1 d . . .
H53A H 0.6302 0.5458 -0.0320 0.065 Uiso 1 1 calc R . .
H53B H 0.5138 0.5656 -0.1494 0.065 Uiso 1 1 calc R . .
H53C H 0.6439 0.5487 -0.1477 0.065 Uiso 1 1 calc R . .
C30 C 0.4298(8) 0.6217(6) 0.2435(9) 0.057(3) Uani 1 1 d . . .
H30 H 0.3450 0.6104 0.1992 0.068 Uiso 1 1 calc R . .
C49 C 0.5899(8) 0.2960(5) -0.0907(8) 0.047(2) Uani 1 1 d . . .
H49A H 0.6646 0.2916 -0.0168 0.071 Uiso 1 1 calc R . .
H49B H 0.5664 0.2569 -0.1285 0.071 Uiso 1 1 calc R . .
H49C H 0.5211 0.3117 -0.0781 0.071 Uiso 1 1 calc R . .
C29 C 0.5250(8) 0.5951(5) 0.2228(7) 0.044(2) Uani 1 1 d . . .
Cl6 Cl 0.4250(3) 0.20604(15) 0.3134(2) 0.0676(7) Uani 1 1 d . . .
Cl5 Cl 0.6072(3) 0.28447(15) 0.4965(2) 0.0675(7) Uani 1 1 d . . .
C54 C 0.5855(10) 0.2283(5) 0.3913(9) 0.060(3) Uani 1 1 d . . .
H54A H 0.6145 0.2440 0.3370 0.072 Uiso 1 1 calc R . .
H54B H 0.6370 0.1928 0.4299 0.072 Uiso 1 1 calc R . .
Cl7 Cl 0.5952(3) 0.06156(18) 0.4399(3) 0.0971(10) Uani 1 1 d . A .
C16 C 1.0161(7) 0.3968(4) 0.4485(6) 0.0306(17) Uani 1 1 d . . .
C17 C 1.0414(6) 0.3593(3) 0.5556(5) 0.0666(14) Uani 1 1 d G . .
C18 C 1.1246(6) 0.3788(3) 0.6678(6) 0.0666(14) Uani 1 1 d G . .
C19 C 1.1405(6) 0.3440(3) 0.7641(4) 0.0666(14) Uani 1 1 d G . .
H19 H 1.1961 0.3570 0.8392 0.080 Uiso 1 1 calc R . .
C20 C 1.0731(6) 0.2897(3) 0.7481(5) 0.0666(14) Uani 1 1 d G . .
H20 H 1.0838 0.2665 0.8125 0.080 Uiso 1 1 calc R . .
C21 C 0.9900(6) 0.2703(3) 0.6358(6) 0.0666(14) Uani 1 1 d G . .
H21 H 0.9449 0.2340 0.6252 0.080 Uiso 1 1 calc R . .
C22 C 0.9741(6) 0.3051(3) 0.5396(4) 0.0666(14) Uani 1 1 d G . .
Cl2 Cl 0.8752(3) 0.28104(19) 0.4035(3) 0.0898(10) Uani 1 1 d . . .
Cl8A Cl 0.8258(6) 0.1023(4) 0.6239(5) 0.0971(10) Uani 0.70 1 d P A 1
Cl1A Cl 1.4731(4) 0.4603(2) 0.3647(4) 0.0395(12) Uani 0.50 1 d P B 1
F1A F 1.1938(16) 0.3208(9) 0.0369(16) 0.0395(12) Uani 0.50 1 d P C 1
Cl8B Cl 0.8493(16) 0.1070(9) 0.5926(13) 0.0971(10) Uani 0.30 1 d P A 2
Cl1B Cl 1.1757(6) 0.3095(3) 0.0492(7) 0.0455(15) Uani 0.50 1 d P C 2
F1B F 1.4746(11) 0.4692(6) 0.3210(11) 0.0455(15) Uani 0.50 1 d P B 2
C55 C 0.7426(14) 0.0427(7) 0.5494(16) 0.134(7) Uani 1 1 d . . .
H55C H 0.7320 0.0147 0.6028 0.161 Uiso 1 1 calc R A 1
H55D H 0.7902 0.0217 0.5155 0.161 Uiso 1 1 calc R A 1
F2 F 1.1887(7) 0.4327(4) 0.6879(6) 0.0898(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.080(5) . ?
Fe1 N4 2.081(6) . ?
Fe1 N3 2.113(5) . ?
Fe1 N2 2.120(6) . ?
Fe1 S1 2.279(2) . ?
S1 Si1 2.167(3) . ?
Si1 C45 1.883(8) . ?
Si1 C51 1.893(7) . ?
Si1 C48 1.898(9) . ?
Cl4 C40 1.636(5) . ?
Cl3 C33 1.683(8) . ?
N3 C26 1.354(9) . ?
N3 C23 1.369(10) . ?
N2 C15 1.355(9) . ?
N2 C12 1.372(8) . ?
N1 C1 1.382(10) . ?
N1 C4 1.388(9) . ?
N4 C34 1.386(9) . ?
N4 C37 1.390(9) . ?
C6 C11 1.377(11) . ?
C6 C7 1.417(11) . ?
C6 C5 1.490(9) . ?
C34 C27 1.382(9) . ?
C34 C35 1.451(11) . ?
C38 C1 1.388(11) . ?
C38 C37 1.396(9) . ?
C38 C39 1.541(8) . ?
C27 C26 1.401(11) . ?
C27 C28 1.516(9) . ?
C23 C16 1.379(11) . ?
C23 C24 1.479(9) . ?
C37 C36 1.438(11) . ?
C28 C29 1.375(11) . ?
C28 C33 1.389(11) . ?
C1 C2 1.442(9) . ?
C15 C16 1.401(10) . ?
C15 C14 1.426(11) . ?
C12 C5 1.408(9) . ?
C12 C13 1.458(11) . ?
C36 C35 1.357(10) . ?
C36 H36 0.9300 . ?
C5 C4 1.404(11) . ?
C11 C10 1.387(10) . ?
C11 F1A 1.395(18) . ?
C11 Cl1B 1.631(9) . ?
C26 C25 1.443(9) . ?
C13 C14 1.355(10) . ?
C13 H13 0.9300 . ?
C35 H35 0.9300 . ?
C24 C25 1.347(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C2 C3 1.329(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.442(9) . ?
C3 H3 0.9300 . ?
C10 C9 1.378(12) . ?
C10 H10 0.9300 . ?
C45 C47 1.519(11) . ?
C45 C46 1.522(10) . ?
C45 H45A 0.9800 . ?
C14 H14 0.9300 . ?
C51 C53 1.506(12) . ?
C51 C52 1.545(10) . ?
C51 H51A 0.9800 . ?
C33 C32 1.381(11) . ?
F3 C29 1.433(9) . ?
C9 C8 1.419(13) . ?
C9 H9 0.9300 . ?
C8 C7 1.389(11) . ?
C8 H8 0.9300 . ?
F4 C44 1.504(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C32 C31 1.394(13) . ?
C32 H32 0.9300 . ?
C48 C50 1.556(11) . ?
C48 C49 1.562(12) . ?
C48 H48A 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C31 C30 1.382(14) . ?
C31 H31 0.9300 . ?
C7 F1B 1.477(15) . ?
C7 Cl1A 1.709(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C30 C29 1.393(12) . ?
C30 H30 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
Cl6 C54 1.757(11) . ?
Cl5 C54 1.757(11) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
Cl7 C55 1.713(13) . ?
C16 C17 1.510(8) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 F2 1.361(9) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 Cl2 1.683(6) . ?
Cl8A C55 1.650(18) . ?
Cl8B C55 1.80(2) . ?
C55 H55C 0.9700 . ?
C55 H55D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 86.4(2) . . ?
N1 Fe1 N3 148.7(2) . . ?
N4 Fe1 N3 85.4(2) . . ?
N1 Fe1 N2 86.3(2) . . ?
N4 Fe1 N2 149.2(2) . . ?
N3 Fe1 N2 85.5(2) . . ?
N1 Fe1 S1 110.81(18) . . ?
N4 Fe1 S1 111.67(17) . . ?
N3 Fe1 S1 100.32(17) . . ?
N2 Fe1 S1 98.94(17) . . ?
Si1 S1 Fe1 122.13(11) . . ?
C45 Si1 C51 111.2(4) . . ?
C45 Si1 C48 108.9(4) . . ?
C51 Si1 C48 109.8(4) . . ?
C45 Si1 S1 109.6(3) . . ?
C51 Si1 S1 110.1(2) . . ?
C48 Si1 S1 107.1(3) . . ?
C26 N3 C23 107.1(5) . . ?
C26 N3 Fe1 126.2(4) . . ?
C23 N3 Fe1 124.8(5) . . ?
C15 N2 C12 106.4(6) . . ?
C15 N2 Fe1 126.8(5) . . ?
C12 N2 Fe1 125.7(4) . . ?
C1 N1 C4 105.1(5) . . ?
C1 N1 Fe1 127.2(5) . . ?
C4 N1 Fe1 127.0(5) . . ?
C34 N4 C37 105.4(6) . . ?
C34 N4 Fe1 126.6(5) . . ?
C37 N4 Fe1 127.2(4) . . ?
C11 C6 C7 115.7(7) . . ?
C11 C6 C5 123.7(7) . . ?
C7 C6 C5 120.6(7) . . ?
C27 C34 N4 125.2(7) . . ?
C27 C34 C35 124.8(7) . . ?
N4 C34 C35 109.8(6) . . ?
C1 C38 C37 124.7(7) . . ?
C1 C38 C39 117.9(5) . . ?
C37 C38 C39 117.2(6) . . ?
C34 C27 C26 124.7(6) . . ?
C34 C27 C28 118.1(7) . . ?
C26 C27 C28 117.1(6) . . ?
N3 C23 C16 127.3(6) . . ?
N3 C23 C24 108.6(7) . . ?
C16 C23 C24 124.1(7) . . ?
N4 C37 C38 125.4(7) . . ?
N4 C37 C36 110.3(6) . . ?
C38 C37 C36 124.3(7) . . ?
C29 C28 C33 116.7(7) . . ?
C29 C28 C27 119.8(7) . . ?
C33 C28 C27 123.3(7) . . ?
N1 C1 C38 125.7(6) . . ?
N1 C1 C2 109.4(7) . . ?
C38 C1 C2 124.8(7) . . ?
N2 C15 C16 125.4(7) . . ?
N2 C15 C14 110.4(6) . . ?
C16 C15 C14 124.2(7) . . ?
N2 C12 C5 126.4(7) . . ?
N2 C12 C13 109.7(6) . . ?
C5 C12 C13 123.8(6) . . ?
C35 C36 C37 107.2(7) . . ?
C35 C36 H36 126.4 . . ?
C37 C36 H36 126.4 . . ?
C4 C5 C12 124.3(6) . . ?
C4 C5 C6 116.9(6) . . ?
C12 C5 C6 118.6(7) . . ?
C6 C11 C10 123.6(7) . . ?
C6 C11 F1A 118.5(10) . . ?
C10 C11 F1A 117.6(10) . . ?
C6 C11 Cl1B 115.7(6) . . ?
C10 C11 Cl1B 120.4(7) . . ?
F1A C11 Cl1B 12.4(9) . . ?
N3 C26 C27 125.8(6) . . ?
N3 C26 C25 110.9(6) . . ?
C27 C26 C25 123.3(6) . . ?
C14 C13 C12 105.6(7) . . ?
C14 C13 H13 127.2 . . ?
C12 C13 H13 127.2 . . ?
C36 C35 C34 107.2(6) . . ?
C36 C35 H35 126.4 . . ?
C34 C35 H35 126.4 . . ?
C25 C24 C23 106.8(6) . . ?
C25 C24 H24 126.6 . . ?
C23 C24 H24 126.6 . . ?
C24 C25 C26 106.7(6) . . ?
C24 C25 H25 126.6 . . ?
C26 C25 H25 126.6 . . ?
C3 C2 C1 108.5(7) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
C2 C3 C4 106.6(6) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
C9 C10 C11 119.8(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N1 C4 C5 125.3(6) . . ?
N1 C4 C3 110.4(7) . . ?
C5 C4 C3 124.1(6) . . ?
C47 C45 C46 110.0(7) . . ?
C47 C45 Si1 114.8(6) . . ?
C46 C45 Si1 114.6(6) . . ?
C47 C45 H45A 105.5 . . ?
C46 C45 H45A 105.5 . . ?
Si1 C45 H45A 105.5 . . ?
C13 C14 C15 107.9(7) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
C53 C51 C52 110.1(6) . . ?
C53 C51 Si1 112.8(5) . . ?
C52 C51 Si1 111.2(6) . . ?
C53 C51 H51A 107.5 . . ?
C52 C51 H51A 107.5 . . ?
Si1 C51 H51A 107.5 . . ?
C32 C33 C28 122.3(8) . . ?
C32 C33 Cl3 118.9(7) . . ?
C28 C33 Cl3 118.7(6) . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C7 C8 C9 118.7(8) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C33 C32 C31 119.7(8) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C50 C48 C49 109.0(7) . . ?
C50 C48 Si1 110.3(7) . . ?
C49 C48 Si1 117.3(5) . . ?
C50 C48 H48A 106.6 . . ?
C49 C48 H48A 106.6 . . ?
Si1 C48 H48A 106.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C31 C32 119.4(8) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C8 C7 C6 122.7(8) . . ?
C8 C7 F1B 116.3(9) . . ?
C6 C7 F1B 120.2(8) . . ?
C8 C7 Cl1A 120.7(7) . . ?
C6 C7 Cl1A 115.6(6) . . ?
F1B C7 Cl1A 20.2(5) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 C38 118.9(4) . . ?
C44 C39 C38 121.1(4) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 Cl4 122.9(3) . . ?
C41 C40 Cl4 117.1(3) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 F4 117.0(4) . . ?
C39 C44 F4 123.0(4) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C31 C30 C29 119.2(8) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C28 C29 C30 122.9(8) . . ?
C28 C29 F3 118.8(7) . . ?
C30 C29 F3 118.3(8) . . ?
Cl6 C54 Cl5 111.9(5) . . ?
Cl6 C54 H54A 109.2 . . ?
Cl5 C54 H54A 109.2 . . ?
Cl6 C54 H54B 109.2 . . ?
Cl5 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C23 C16 C15 124.6(7) . . ?
C23 C16 C17 116.8(6) . . ?
C15 C16 C17 118.1(7) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 122.0(5) . . ?
C22 C17 C16 117.9(5) . . ?
F2 C18 C17 122.0(5) . . ?
F2 C18 C19 117.9(5) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 Cl2 120.1(4) . . ?
C17 C22 Cl2 119.9(4) . . ?
Cl8A C55 Cl7 113.5(9) . . ?
Cl8A C55 Cl8B 19.2(7) . . ?
Cl7 C55 Cl8B 111.7(9) . . ?
Cl8A C55 H55C 108.9 . . ?
Cl7 C55 H55C 108.9 . . ?
Cl8B C55 H55C 125.0 . . ?
Cl8A C55 H55D 108.9 . . ?
Cl7 C55 H55D 108.9 . . ?
Cl8B C55 H55D 92.5 . . ?
H55C C55 H55D 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.098
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and pentane'
