# 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_AVD45
_database_code_depnum_ccdc_archive 'CCDC 1583349'
_audit_update_record             
;
2017-11-01 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_contact_author            'Joerg Sundermeyer'
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 B), C14 H20 Fe S2, C4 H8 O'
_chemical_formula_sum            'C66 H68 B2 Fe O S2'
_chemical_formula_weight         1018.79

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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.0520(5)
_cell_length_b                   14.8221(6)
_cell_length_c                   18.5056(7)
_cell_angle_alpha                104.7890(13)
_cell_angle_beta                 104.0025(14)
_cell_angle_gamma                105.4496(14)
_cell_volume                     2664.29(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.3109
_cell_measurement_theta_max      27.1513

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.405
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   
;
Bruker: SADABS v2014/2, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2014.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            76302
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         27.190
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11807
_reflns_number_gt                10384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
Bruker: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_cell_refinement       
;
Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction        
;
Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_structure_solution    
;
SIR2014 (M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, 
C. Cuocci, C. Giacovazzo, M. Mallamo, A. Mazzone and G. Polidori, 
J. Appl. Cryst. 2015, 48, 306-309.)
;
_computing_structure_refinement  
;
SHELXL-2014/6 (G. M. Sheldrick, Acta Cryst. A 2008, 64, 112-122)
;
_computing_molecular_graphics    
;
Mercury (C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler, J. van de Streek, 
J. Appl. Cryst. 2006,  39, 453-457.)
DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, 
Kreuzherrenstr. 102, 53227 Bonn, Germany)
;

_computing_publication_material  
;
WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
;
_refine_special_details          
; 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+1.9292P] 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         11807
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66222(13) 0.20925(10) 0.75917(8) 0.0118(3) Uani 1 1 d . . . . .
C2 C 0.55683(14) 0.18171(11) 0.79045(8) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.4800 0.1230 0.7670 0.019 Uiso 1 1 calc R U . . .
C3 C 0.58906(15) 0.25871(11) 0.86303(9) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.5370 0.2608 0.8970 0.022 Uiso 1 1 calc R U . . .
C4 C 0.71261(15) 0.33235(11) 0.87640(8) 0.0165(3) Uani 1 1 d . . . . .
H4 H 0.7565 0.3920 0.9209 0.020 Uiso 1 1 calc R U . . .
C5 C 0.76014(14) 0.30257(10) 0.81250(8) 0.0132(3) Uani 1 1 d . . . . .
H5 H 0.8405 0.3375 0.8065 0.016 Uiso 1 1 calc R U . . .
C6 C 0.56643(14) 0.44827(10) 0.77321(8) 0.0137(3) Uani 1 1 d . . . . .
C7 C 0.44437(14) 0.38558(11) 0.77542(9) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.4066 0.3977 0.8163 0.020 Uiso 1 1 calc R U . . .
C8 C 0.39136(14) 0.30187(11) 0.70438(9) 0.0173(3) Uani 1 1 d . . . . .
H8 H 0.3109 0.2474 0.6893 0.021 Uiso 1 1 calc R U . . .
C9 C 0.47903(14) 0.31331(10) 0.65951(8) 0.0153(3) Uani 1 1 d . . . . .
H9 H 0.4666 0.2676 0.6095 0.018 Uiso 1 1 calc R U . . .
C10 C 0.58750(14) 0.40380(10) 0.70151(8) 0.0136(3) Uani 1 1 d . . . . .
H10 H 0.6604 0.4299 0.6851 0.016 Uiso 1 1 calc R U . . .
C11 C 0.63239(17) 0.65217(12) 0.80666(11) 0.0299(4) Uani 1 1 d . . . . .
H11A H 0.6387 0.6357 0.7533 0.045 Uiso 1 1 calc R U . . .
H11B H 0.6972 0.7185 0.8398 0.045 Uiso 1 1 calc R U . . .
H11C H 0.5425 0.6516 0.8037 0.045 Uiso 1 1 calc R U . . .
C12 C 0.83186(14) 0.57548(11) 0.84792(9) 0.0178(3) Uani 1 1 d . . . . .
H12A H 0.8581 0.5231 0.8633 0.027 Uiso 1 1 calc R U . . .
H12B H 0.8935 0.6409 0.8853 0.027 Uiso 1 1 calc R U . . .
H12C H 0.8344 0.5699 0.7944 0.027 Uiso 1 1 calc R U . . .
C13 C 0.75209(15) 0.21815(12) 0.63222(9) 0.0192(3) Uani 1 1 d . . . . .
H13A H 0.6966 0.2552 0.6144 0.029 Uiso 1 1 calc R U . . .
H13B H 0.7725 0.1814 0.5874 0.029 Uiso 1 1 calc R U . . .
H13C H 0.8351 0.2648 0.6738 0.029 Uiso 1 1 calc R U . . .
C14 C 0.78837(15) 0.08205(11) 0.70659(9) 0.0210(3) Uani 1 1 d . . . . .
H14A H 0.8714 0.1367 0.7408 0.032 Uiso 1 1 calc R U . . .
H14B H 0.8041 0.0411 0.6616 0.032 Uiso 1 1 calc R U . . .
H14C H 0.7572 0.0410 0.7369 0.032 Uiso 1 1 calc R U . . .
C15 C 0.32315(13) 0.26364(10) 0.96663(8) 0.0120(3) Uani 1 1 d . . . . .
C16 C 0.41678(14) 0.36055(10) 0.99654(8) 0.0132(3) Uani 1 1 d . . . . .
H16 H 0.3901 0.4119 0.9836 0.016 Uiso 1 1 calc R U . . .
C17 C 0.54792(14) 0.38473(11) 1.04471(8) 0.0159(3) Uani 1 1 d . . . . .
H17 H 0.6079 0.4515 1.0640 0.019 Uiso 1 1 calc R U . . .
C18 C 0.59062(14) 0.31142(11) 1.06436(9) 0.0175(3) Uani 1 1 d . . . . .
H18 H 0.6789 0.3278 1.0981 0.021 Uiso 1 1 calc R U . . .
C19 C 0.50222(14) 0.21373(11) 1.03384(9) 0.0179(3) Uani 1 1 d . . . . .
H19 H 0.5303 0.1625 1.0461 0.021 Uiso 1 1 calc R U . . .
C20 C 0.37285(14) 0.19099(10) 0.98545(8) 0.0150(3) Uani 1 1 d . . . . .
H20 H 0.3151 0.1234 0.9640 0.018 Uiso 1 1 calc R U . . .
C21 C 0.13767(13) 0.32042(10) 0.88098(8) 0.0116(3) Uani 1 1 d . . . . .
C22 C 0.11599(13) 0.31585(10) 0.80196(8) 0.0140(3) Uani 1 1 d . . . . .
H22 H 0.1161 0.2582 0.7649 0.017 Uiso 1 1 calc R U . . .
C23 C 0.09423(14) 0.39213(11) 0.77527(9) 0.0163(3) Uani 1 1 d . . . . .
H23 H 0.0816 0.3859 0.7213 0.020 Uiso 1 1 calc R U . . .
C24 C 0.09101(14) 0.47674(11) 0.82687(9) 0.0164(3) Uani 1 1 d . . . . .
H24 H 0.0760 0.5287 0.8089 0.020 Uiso 1 1 calc R U . . .
C25 C 0.11018(13) 0.48429(10) 0.90561(9) 0.0155(3) Uani 1 1 d . . . . .
H25 H 0.1073 0.5414 0.9418 0.019 Uiso 1 1 calc R U . . .
C26 C 0.13363(13) 0.40809(10) 0.93132(8) 0.0135(3) Uani 1 1 d . . . . .
H26 H 0.1476 0.4155 0.9855 0.016 Uiso 1 1 calc R U . . .
C27 C 0.07017(13) 0.20924(10) 0.96968(8) 0.0121(3) Uani 1 1 d . . . . .
C28 C -0.05039(14) 0.22720(10) 0.95846(8) 0.0152(3) Uani 1 1 d . . . . .
H28 H -0.0756 0.2562 0.9197 0.018 Uiso 1 1 calc R U . . .
C29 C -0.13512(15) 0.20460(11) 1.00145(9) 0.0194(3) Uani 1 1 d . . . . .
H29 H -0.2153 0.2188 0.9919 0.023 Uiso 1 1 calc R U . . .
C30 C -0.10191(16) 0.16136(11) 1.05812(9) 0.0215(3) Uani 1 1 d . . . . .
H30 H -0.1581 0.1466 1.0883 0.026 Uiso 1 1 calc R U . . .
C31 C 0.01457(16) 0.14016(11) 1.06992(9) 0.0207(3) Uani 1 1 d . . . . .
H31 H 0.0376 0.1093 1.1077 0.025 Uiso 1 1 calc R U . . .
C32 C 0.09824(15) 0.16378(10) 1.02675(8) 0.0164(3) Uani 1 1 d . . . . .
H32 H 0.1776 0.1485 1.0363 0.020 Uiso 1 1 calc R U . . .
C33 C 0.12732(13) 0.12956(10) 0.84039(8) 0.0119(3) Uani 1 1 d . . . . .
C34 C 0.20586(14) 0.12560(10) 0.79084(8) 0.0155(3) Uani 1 1 d . . . . .
H34 H 0.2827 0.1819 0.8030 0.019 Uiso 1 1 calc R U . . .
C35 C 0.17551(15) 0.04269(11) 0.72493(9) 0.0186(3) Uani 1 1 d . . . . .
H35 H 0.2299 0.0437 0.6922 0.022 Uiso 1 1 calc R U . . .
C36 C 0.06561(15) -0.04173(11) 0.70676(9) 0.0186(3) Uani 1 1 d . . . . .
H36 H 0.0440 -0.0987 0.6617 0.022 Uiso 1 1 calc R U . . .
C37 C -0.01192(14) -0.04157(10) 0.75543(9) 0.0169(3) Uani 1 1 d . . . . .
H37 H -0.0863 -0.0992 0.7443 0.020 Uiso 1 1 calc R U . . .
C38 C 0.01881(14) 0.04287(10) 0.82073(8) 0.0135(3) Uani 1 1 d . . . . .
H38 H -0.0361 0.0414 0.8531 0.016 Uiso 1 1 calc R U . . .
C39 C 0.61019(13) 0.33063(11) 0.38084(9) 0.0172(3) Uani 1 1 d . . . . .
C40 C 0.60323(15) 0.40620(11) 0.44167(11) 0.0253(3) Uani 1 1 d . . . . .
H40 H 0.5713 0.3890 0.4814 0.030 Uiso 1 1 calc R U . . .
C41 C 0.64139(17) 0.50571(12) 0.44610(13) 0.0354(5) Uani 1 1 d . . . . .
H41 H 0.6347 0.5546 0.4881 0.043 Uiso 1 1 calc R U . . .
C42 C 0.68878(16) 0.53318(13) 0.38954(14) 0.0389(5) Uani 1 1 d . . . . .
H42 H 0.7161 0.6009 0.3927 0.047 Uiso 1 1 calc R U . . .
C43 C 0.69603(16) 0.46099(14) 0.32834(12) 0.0359(5) Uani 1 1 d . . . . .
H43 H 0.7279 0.4791 0.2889 0.043 Uiso 1 1 calc R U . . .
C44 C 0.65685(15) 0.36163(12) 0.32402(10) 0.0244(3) Uani 1 1 d . . . . .
H44 H 0.6620 0.3132 0.2810 0.029 Uiso 1 1 calc R U . . .
C45 C 0.46713(13) 0.18353(10) 0.42130(8) 0.0128(3) Uani 1 1 d . . . . .
C46 C 0.35951(14) 0.21851(11) 0.41353(9) 0.0166(3) Uani 1 1 d . . . . .
H46 H 0.3561 0.2646 0.3863 0.020 Uiso 1 1 calc R U . . .
C47 C 0.25791(14) 0.18859(11) 0.44390(9) 0.0174(3) Uani 1 1 d . . . . .
H47 H 0.1878 0.2147 0.4375 0.021 Uiso 1 1 calc R U . . .
C48 C 0.25865(14) 0.12081(11) 0.48354(8) 0.0163(3) Uani 1 1 d . . . . .
H48 H 0.1890 0.0995 0.5038 0.020 Uiso 1 1 calc R U . . .
C49 C 0.36314(14) 0.08467(10) 0.49307(8) 0.0154(3) Uani 1 1 d . . . . .
H49 H 0.3655 0.0384 0.5202 0.018 Uiso 1 1 calc R U . . .
C50 C 0.46469(13) 0.11631(10) 0.46291(8) 0.0135(3) Uani 1 1 d . . . . .
H50 H 0.5356 0.0912 0.4709 0.016 Uiso 1 1 calc R U . . .
C51 C 0.52978(14) 0.14013(10) 0.28811(8) 0.0150(3) Uani 1 1 d . . . . .
C52 C 0.39784(15) 0.11148(12) 0.23822(9) 0.0219(3) Uani 1 1 d . . . . .
H52 H 0.3369 0.1339 0.2596 0.026 Uiso 1 1 calc R U . . .
C53 C 0.35258(16) 0.05167(13) 0.15868(10) 0.0274(4) Uani 1 1 d . . . . .
H53 H 0.2624 0.0342 0.1273 0.033 Uiso 1 1 calc R U . . .
C54 C 0.43851(17) 0.01768(12) 0.12526(9) 0.0257(4) Uani 1 1 d . . . . .
H54 H 0.4078 -0.0239 0.0713 0.031 Uiso 1 1 calc R U . . .
C55 C 0.56996(17) 0.04521(11) 0.17178(9) 0.0224(3) Uani 1 1 d . . . . .
H55 H 0.6304 0.0232 0.1496 0.027 Uiso 1 1 calc R U . . .
C56 C 0.61380(15) 0.10537(11) 0.25140(9) 0.0179(3) Uani 1 1 d . . . . .
H56 H 0.7045 0.1235 0.2820 0.021 Uiso 1 1 calc R U . . .
C57 C 0.72430(13) 0.21165(10) 0.43211(8) 0.0116(3) Uani 1 1 d . . . . .
C58 C 0.83235(14) 0.29765(10) 0.48294(8) 0.0146(3) Uani 1 1 d . . . . .
H58 H 0.8234 0.3606 0.4873 0.018 Uiso 1 1 calc R U . . .
C59 C 0.95199(14) 0.29524(11) 0.52732(9) 0.0175(3) Uani 1 1 d . . . . .
H59 H 1.0219 0.3557 0.5611 0.021 Uiso 1 1 calc R U . . .
C60 C 0.96952(14) 0.20493(11) 0.52237(9) 0.0171(3) Uani 1 1 d . . . . .
H60 H 1.0508 0.2028 0.5526 0.021 Uiso 1 1 calc R U . . .
C61 C 0.86578(14) 0.11755(11) 0.47225(8) 0.0160(3) Uani 1 1 d . . . . .
H61 H 0.8761 0.0549 0.4677 0.019 Uiso 1 1 calc R U . . .
C62 C 0.74665(14) 0.12173(10) 0.42860(8) 0.0134(3) Uani 1 1 d . . . . .
H62 H 0.6772 0.0610 0.3949 0.016 Uiso 1 1 calc R U . . .
C63 C 0.96994(17) 0.57147(13) 0.60570(11) 0.0292(4) Uani 1 1 d . . . . .
H63A H 0.9251 0.5768 0.5545 0.035 Uiso 1 1 calc R U . . .
H63B H 1.0384 0.5413 0.5997 0.035 Uiso 1 1 calc R U . . .
C64 C 0.87088(18) 0.51308(12) 0.63612(10) 0.0273(4) Uani 1 1 d . . . . .
H64A H 0.7952 0.4606 0.5914 0.033 Uiso 1 1 calc R U . . .
H64B H 0.9141 0.4812 0.6704 0.033 Uiso 1 1 calc R U . . .
C65 C 0.91130(18) 0.68299(13) 0.69560(11) 0.0308(4) Uani 1 1 d . . . . .
H65A H 0.9397 0.7234 0.7524 0.037 Uiso 1 1 calc R U . . .
H65B H 0.8647 0.7157 0.6637 0.037 Uiso 1 1 calc R U . . .
C66 C 1.02953(19) 0.67255(13) 0.67238(13) 0.0370(4) Uani 1 1 d . . . . .
H66A H 1.0998 0.6727 0.7173 0.044 Uiso 1 1 calc R U . . .
H66B H 1.0673 0.7267 0.6533 0.044 Uiso 1 1 calc R U . . .
B1 B 0.16464(15) 0.23182(11) 0.91466(9) 0.0112(3) Uani 1 1 d . . . . .
B2 B 0.58252(15) 0.21593(12) 0.38065(9) 0.0129(3) Uani 1 1 d . . . . .
S1 S 0.66447(3) 0.13235(3) 0.67074(2) 0.01351(7) Uani 1 1 d . . . . .
S2 S 0.66679(4) 0.56189(3) 0.84915(2) 0.01659(8) Uani 1 1 d . . . . .
Fe1 Fe 0.57787(2) 0.31424(2) 0.77049(2) 0.01061(5) Uani 1 1 d . . . . .
O1 O 0.82558(13) 0.58376(9) 0.68056(8) 0.0350(3) 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
C1 C5 1.4307(19) . ?
C1 C2 1.4325(19) . ?
C1 S1 1.7494(14) . ?
C1 Fe1 2.0089(13) . ?
C2 C3 1.415(2) . ?
C2 Fe1 2.0539(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 Fe1 2.0730(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.4236(19) . ?
C4 Fe1 2.0585(14) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.0467(13) . ?
C5 H5 0.9500 . ?
C6 C10 1.4262(19) . ?
C6 C7 1.436(2) . ?
C6 S2 1.7560(14) . ?
C6 Fe1 2.0126(14) . ?
C7 C8 1.421(2) . ?
C7 Fe1 2.0372(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(2) . ?
C8 Fe1 2.0598(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(2) . ?
C9 Fe1 2.0743(14) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.0635(14) . ?
C10 H10 0.9500 . ?
C11 S2 1.7937(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 S2 1.7877(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 S1 1.7899(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 S1 1.7966(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4019(19) . ?
C15 C20 1.4130(19) . ?
C15 B1 1.652(2) . ?
C16 C17 1.399(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4040(19) . ?
C21 C26 1.4112(19) . ?
C21 B1 1.655(2) . ?
C22 C23 1.397(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3927(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.4045(19) . ?
C27 C32 1.4077(19) . ?
C27 B1 1.656(2) . ?
C28 C29 1.397(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.3967(19) . ?
C33 C34 1.4081(19) . ?
C33 B1 1.639(2) . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3945(19) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.402(2) . ?
C39 C40 1.404(2) . ?
C39 B2 1.644(2) . ?
C40 C41 1.396(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.405(2) . ?
C45 C46 1.4100(19) . ?
C45 B2 1.657(2) . ?
C46 C47 1.393(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.3955(19) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.404(2) . ?
C51 C52 1.406(2) . ?
C51 B2 1.649(2) . ?
C52 C53 1.394(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.4033(19) . ?
C57 C62 1.4073(19) . ?
C57 B2 1.652(2) . ?
C58 C59 1.392(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(2) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.519(2) . ?
C63 C66 1.529(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O1 1.436(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O1 1.435(2) . ?
C65 C66 1.504(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 109.44(12) . . ?
C5 C1 S1 128.49(11) . . ?
C2 C1 S1 122.02(10) . . ?
C5 C1 Fe1 70.76(8) . . ?
C2 C1 Fe1 71.05(8) . . ?
S1 C1 Fe1 126.54(7) . . ?
C3 C2 C1 106.90(12) . . ?
C3 C2 Fe1 70.67(8) . . ?
C1 C2 Fe1 67.68(8) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 126.6 . . ?
C2 C3 C4 108.38(12) . . ?
C2 C3 Fe1 69.22(8) . . ?
C4 C3 Fe1 69.32(8) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 127.2 . . ?
C3 C4 C5 109.25(13) . . ?
C3 C4 Fe1 70.42(8) . . ?
C5 C4 Fe1 69.26(8) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
Fe1 C4 H4 126.5 . . ?
C4 C5 C1 106.03(12) . . ?
C4 C5 Fe1 70.16(8) . . ?
C1 C5 Fe1 67.94(7) . . ?
C4 C5 H5 127.0 . . ?
C1 C5 H5 127.0 . . ?
Fe1 C5 H5 126.5 . . ?
C10 C6 C7 109.34(12) . . ?
C10 C6 S2 128.01(11) . . ?
C7 C6 S2 122.64(11) . . ?
C10 C6 Fe1 71.45(8) . . ?
C7 C6 Fe1 70.15(8) . . ?
S2 C6 Fe1 125.28(7) . . ?
C8 C7 C6 106.41(12) . . ?
C8 C7 Fe1 70.57(8) . . ?
C6 C7 Fe1 68.31(8) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 108.57(12) . . ?
C7 C8 Fe1 68.86(8) . . ?
C9 C8 Fe1 70.38(8) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 108.90(13) . . ?
C10 C9 Fe1 69.60(8) . . ?
C8 C9 Fe1 69.29(8) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 127.1 . . ?
C9 C10 C6 106.79(12) . . ?
C9 C10 Fe1 70.43(8) . . ?
C6 C10 Fe1 67.61(8) . . ?
C9 C10 H10 126.6 . . ?
C6 C10 H10 126.6 . . ?
Fe1 C10 H10 126.9 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 114.93(12) . . ?
C16 C15 B1 124.97(12) . . ?
C20 C15 B1 120.08(12) . . ?
C17 C16 C15 122.70(13) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C16 120.21(13) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.96(13) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.99(13) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 123.10(13) . . ?
C19 C20 H20 118.5 . . ?
C15 C20 H20 118.5 . . ?
C22 C21 C26 114.38(12) . . ?
C22 C21 B1 124.32(12) . . ?
C26 C21 B1 121.29(12) . . ?
C23 C22 C21 123.08(13) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 C22 120.45(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.69(13) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 119.99(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 123.39(13) . . ?
C25 C26 H26 118.3 . . ?
C21 C26 H26 118.3 . . ?
C28 C27 C32 114.65(13) . . ?
C28 C27 B1 122.07(12) . . ?
C32 C27 B1 123.11(12) . . ?
C29 C28 C27 123.35(13) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C30 C29 C28 119.84(14) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 118.83(14) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 120.49(14) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 122.82(14) . . ?
C31 C32 H32 118.6 . . ?
C27 C32 H32 118.6 . . ?
C38 C33 C34 115.59(12) . . ?
C38 C33 B1 124.31(12) . . ?
C34 C33 B1 120.09(12) . . ?
C35 C34 C33 122.63(13) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 120.00(13) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 118.99(13) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 120.27(13) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 122.48(13) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C44 C39 C40 115.40(14) . . ?
C44 C39 B2 121.30(14) . . ?
C40 C39 B2 122.94(13) . . ?
C41 C40 C39 122.57(17) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C42 C41 C40 120.08(18) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.15(16) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 120.42(18) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 122.36(17) . . ?
C43 C44 H44 118.8 . . ?
C39 C44 H44 118.8 . . ?
C50 C45 C46 114.61(13) . . ?
C50 C45 B2 123.31(12) . . ?
C46 C45 B2 122.02(12) . . ?
C47 C46 C45 123.05(13) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C48 C47 C46 120.28(13) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 118.75(13) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C48 C49 C50 120.12(13) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 123.18(13) . . ?
C49 C50 H50 118.4 . . ?
C45 C50 H50 118.4 . . ?
C56 C51 C52 114.88(13) . . ?
C56 C51 B2 123.20(12) . . ?
C52 C51 B2 121.76(13) . . ?
C53 C52 C51 122.88(15) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C54 C53 C52 120.26(15) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 118.95(15) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 120.07(15) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 122.95(14) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
C58 C57 C62 114.58(12) . . ?
C58 C57 B2 122.57(12) . . ?
C62 C57 B2 122.86(12) . . ?
C59 C58 C57 123.25(13) . . ?
C59 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C60 C59 C58 120.26(13) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 118.69(13) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 H60 120.7 . . ?
C60 C61 C62 120.07(13) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 123.15(13) . . ?
C61 C62 H62 118.4 . . ?
C57 C62 H62 118.4 . . ?
C64 C63 C66 100.91(14) . . ?
C64 C63 H63A 111.6 . . ?
C66 C63 H63A 111.6 . . ?
C64 C63 H63B 111.6 . . ?
C66 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
O1 C64 C63 106.28(13) . . ?
O1 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
O1 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
O1 C65 C66 106.16(14) . . ?
O1 C65 H65A 110.5 . . ?
C66 C65 H65A 110.5 . . ?
O1 C65 H65B 110.5 . . ?
C66 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C65 C66 C63 102.67(14) . . ?
C65 C66 H66A 111.2 . . ?
C63 C66 H66A 111.2 . . ?
C65 C66 H66B 111.2 . . ?
C63 C66 H66B 111.2 . . ?
H66A C66 H66B 109.1 . . ?
C33 B1 C15 106.83(11) . . ?
C33 B1 C21 110.03(11) . . ?
C15 B1 C21 111.27(11) . . ?
C33 B1 C27 109.12(11) . . ?
C15 B1 C27 110.31(11) . . ?
C21 B1 C27 109.24(11) . . ?
C39 B2 C51 108.65(11) . . ?
C39 B2 C57 107.46(11) . . ?
C51 B2 C57 111.19(11) . . ?
C39 B2 C45 110.81(11) . . ?
C51 B2 C45 108.74(11) . . ?
C57 B2 C45 109.98(11) . . ?
C1 S1 C13 103.64(7) . . ?
C1 S1 C14 101.73(7) . . ?
C13 S1 C14 101.42(8) . . ?
C6 S2 C12 104.31(7) . . ?
C6 S2 C11 102.85(7) . . ?
C12 S2 C11 101.57(8) . . ?
C1 Fe1 C6 154.76(6) . . ?
C1 Fe1 C7 163.14(6) . . ?
C6 Fe1 C7 41.54(6) . . ?
C1 Fe1 C5 41.30(5) . . ?
C6 Fe1 C5 119.43(6) . . ?
C7 Fe1 C5 152.32(6) . . ?
C1 Fe1 C2 41.27(5) . . ?
C6 Fe1 C2 162.64(6) . . ?
C7 Fe1 C2 123.73(6) . . ?
C5 Fe1 C2 69.50(6) . . ?
C1 Fe1 C4 68.18(6) . . ?
C6 Fe1 C4 108.15(6) . . ?
C7 Fe1 C4 117.20(6) . . ?
C5 Fe1 C4 40.58(5) . . ?
C2 Fe1 C4 68.04(6) . . ?
C1 Fe1 C8 127.40(6) . . ?
C6 Fe1 C8 68.35(6) . . ?
C7 Fe1 C8 40.57(6) . . ?
C5 Fe1 C8 166.65(6) . . ?
C2 Fe1 C8 106.24(6) . . ?
C4 Fe1 C8 150.83(6) . . ?
C1 Fe1 C10 120.88(5) . . ?
C6 Fe1 C10 40.94(5) . . ?
C7 Fe1 C10 69.43(6) . . ?
C5 Fe1 C10 109.83(6) . . ?
C2 Fe1 C10 154.10(6) . . ?
C4 Fe1 C10 129.27(6) . . ?
C8 Fe1 C10 68.15(6) . . ?
C1 Fe1 C3 68.15(6) . . ?
C6 Fe1 C3 126.21(6) . . ?
C7 Fe1 C3 104.95(6) . . ?
C5 Fe1 C3 68.55(6) . . ?
C2 Fe1 C3 40.11(6) . . ?
C4 Fe1 C3 40.26(6) . . ?
C8 Fe1 C3 116.89(6) . . ?
C10 Fe1 C3 165.44(6) . . ?
C1 Fe1 C9 110.00(6) . . ?
C6 Fe1 C9 67.81(6) . . ?
C7 Fe1 C9 68.37(6) . . ?
C5 Fe1 C9 129.83(6) . . ?
C2 Fe1 C9 119.48(6) . . ?
C4 Fe1 C9 167.36(6) . . ?
C8 Fe1 C9 40.32(6) . . ?
C10 Fe1 C9 39.97(5) . . ?
C3 Fe1 C9 151.84(6) . . ?
C65 O1 C64 109.53(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.53(15) . . . . ?
S1 C1 C2 C3 178.06(10) . . . . ?
Fe1 C1 C2 C3 -60.09(10) . . . . ?
C5 C1 C2 Fe1 60.62(9) . . . . ?
S1 C1 C2 Fe1 -121.85(10) . . . . ?
C1 C2 C3 C4 -0.21(16) . . . . ?
Fe1 C2 C3 C4 -58.39(10) . . . . ?
C1 C2 C3 Fe1 58.18(9) . . . . ?
C2 C3 C4 C5 -0.18(16) . . . . ?
Fe1 C3 C4 C5 -58.52(10) . . . . ?
C2 C3 C4 Fe1 58.33(10) . . . . ?
C3 C4 C5 C1 0.50(15) . . . . ?
Fe1 C4 C5 C1 -58.72(9) . . . . ?
C3 C4 C5 Fe1 59.22(10) . . . . ?
C2 C1 C5 C4 -0.64(15) . . . . ?
S1 C1 C5 C4 -177.96(10) . . . . ?
Fe1 C1 C5 C4 60.16(9) . . . . ?
C2 C1 C5 Fe1 -60.80(9) . . . . ?
S1 C1 C5 Fe1 121.88(12) . . . . ?
C10 C6 C7 C8 0.34(16) . . . . ?
S2 C6 C7 C8 179.50(10) . . . . ?
Fe1 C6 C7 C8 -60.64(9) . . . . ?
C10 C6 C7 Fe1 60.97(10) . . . . ?
S2 C6 C7 Fe1 -119.86(11) . . . . ?
C6 C7 C8 C9 -0.19(15) . . . . ?
Fe1 C7 C8 C9 -59.36(10) . . . . ?
C6 C7 C8 Fe1 59.17(9) . . . . ?
C7 C8 C9 C10 -0.02(16) . . . . ?
Fe1 C8 C9 C10 -58.45(10) . . . . ?
C7 C8 C9 Fe1 58.42(10) . . . . ?
C8 C9 C10 C6 0.23(15) . . . . ?
Fe1 C9 C10 C6 -58.03(9) . . . . ?
C8 C9 C10 Fe1 58.26(10) . . . . ?
C7 C6 C10 C9 -0.35(15) . . . . ?
S2 C6 C10 C9 -179.46(10) . . . . ?
Fe1 C6 C10 C9 59.82(9) . . . . ?
C7 C6 C10 Fe1 -60.17(10) . . . . ?
S2 C6 C10 Fe1 120.72(12) . . . . ?
C20 C15 C16 C17 -3.04(19) . . . . ?
B1 C15 C16 C17 175.64(12) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 1.6(2) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C18 C19 C20 C15 -1.9(2) . . . . ?
C16 C15 C20 C19 3.8(2) . . . . ?
B1 C15 C20 C19 -175.00(13) . . . . ?
C26 C21 C22 C23 0.95(19) . . . . ?
B1 C21 C22 C23 -179.61(12) . . . . ?
C21 C22 C23 C24 -1.1(2) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C24 C25 C26 C21 -0.9(2) . . . . ?
C22 C21 C26 C25 0.02(19) . . . . ?
B1 C21 C26 C25 -179.45(13) . . . . ?
C32 C27 C28 C29 1.6(2) . . . . ?
B1 C27 C28 C29 176.94(13) . . . . ?
C27 C28 C29 C30 -0.6(2) . . . . ?
C28 C29 C30 C31 -0.9(2) . . . . ?
C29 C30 C31 C32 1.3(2) . . . . ?
C30 C31 C32 C27 -0.2(2) . . . . ?
C28 C27 C32 C31 -1.2(2) . . . . ?
B1 C27 C32 C31 -176.49(13) . . . . ?
C38 C33 C34 C35 2.3(2) . . . . ?
B1 C33 C34 C35 -176.92(13) . . . . ?
C33 C34 C35 C36 -1.6(2) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C35 C36 C37 C38 1.2(2) . . . . ?
C36 C37 C38 C33 -0.4(2) . . . . ?
C34 C33 C38 C37 -1.3(2) . . . . ?
B1 C33 C38 C37 177.88(13) . . . . ?
C44 C39 C40 C41 -0.7(2) . . . . ?
B2 C39 C40 C41 172.55(14) . . . . ?
C39 C40 C41 C42 -0.3(2) . . . . ?
C40 C41 C42 C43 0.9(2) . . . . ?
C41 C42 C43 C44 -0.5(2) . . . . ?
C42 C43 C44 C39 -0.6(2) . . . . ?
C40 C39 C44 C43 1.1(2) . . . . ?
B2 C39 C44 C43 -172.23(14) . . . . ?
C50 C45 C46 C47 -0.5(2) . . . . ?
B2 C45 C46 C47 176.83(13) . . . . ?
C45 C46 C47 C48 -0.5(2) . . . . ?
C46 C47 C48 C49 0.8(2) . . . . ?
C47 C48 C49 C50 -0.2(2) . . . . ?
C48 C49 C50 C45 -0.9(2) . . . . ?
C46 C45 C50 C49 1.2(2) . . . . ?
B2 C45 C50 C49 -176.12(13) . . . . ?
C56 C51 C52 C53 1.1(2) . . . . ?
B2 C51 C52 C53 176.61(14) . . . . ?
C51 C52 C53 C54 -0.1(3) . . . . ?
C52 C53 C54 C55 -0.9(2) . . . . ?
C53 C54 C55 C56 0.8(2) . . . . ?
C54 C55 C56 C51 0.3(2) . . . . ?
C52 C51 C56 C55 -1.2(2) . . . . ?
B2 C51 C56 C55 -176.66(13) . . . . ?
C62 C57 C58 C59 -0.7(2) . . . . ?
B2 C57 C58 C59 179.32(13) . . . . ?
C57 C58 C59 C60 0.4(2) . . . . ?
C58 C59 C60 C61 0.2(2) . . . . ?
C59 C60 C61 C62 -0.4(2) . . . . ?
C60 C61 C62 C57 0.1(2) . . . . ?
C58 C57 C62 C61 0.43(19) . . . . ?
B2 C57 C62 C61 -179.58(12) . . . . ?
C66 C63 C64 O1 31.72(18) . . . . ?
O1 C65 C66 C63 30.5(2) . . . . ?
C64 C63 C66 C65 -37.25(19) . . . . ?
C38 C33 B1 C15 128.57(13) . . . . ?
C34 C33 B1 C15 -52.28(16) . . . . ?
C38 C33 B1 C21 -110.52(14) . . . . ?
C34 C33 B1 C21 68.63(15) . . . . ?
C38 C33 B1 C27 9.32(18) . . . . ?
C34 C33 B1 C27 -171.53(12) . . . . ?
C16 C15 B1 C33 135.74(13) . . . . ?
C20 C15 B1 C33 -45.65(16) . . . . ?
C16 C15 B1 C21 15.62(18) . . . . ?
C20 C15 B1 C21 -165.76(12) . . . . ?
C16 C15 B1 C27 -105.78(14) . . . . ?
C20 C15 B1 C27 72.84(15) . . . . ?
C22 C21 B1 C33 -13.48(18) . . . . ?
C26 C21 B1 C33 165.93(12) . . . . ?
C22 C21 B1 C15 104.73(14) . . . . ?
C26 C21 B1 C15 -75.86(15) . . . . ?
C22 C21 B1 C27 -133.25(13) . . . . ?
C26 C21 B1 C27 46.16(16) . . . . ?
C28 C27 B1 C33 -93.97(15) . . . . ?
C32 C27 B1 C33 80.97(15) . . . . ?
C28 C27 B1 C15 148.96(13) . . . . ?
C32 C27 B1 C15 -36.10(17) . . . . ?
C28 C27 B1 C21 26.36(17) . . . . ?
C32 C27 B1 C21 -158.70(12) . . . . ?
C44 C39 B2 C51 -33.64(17) . . . . ?
C40 C39 B2 C51 153.51(13) . . . . ?
C44 C39 B2 C57 86.76(15) . . . . ?
C40 C39 B2 C57 -86.09(16) . . . . ?
C44 C39 B2 C45 -153.05(13) . . . . ?
C40 C39 B2 C45 34.10(18) . . . . ?
C56 C51 B2 C39 97.03(15) . . . . ?
C52 C51 B2 C39 -78.12(16) . . . . ?
C56 C51 B2 C57 -21.04(18) . . . . ?
C52 C51 B2 C57 163.82(13) . . . . ?
C56 C51 B2 C45 -142.27(13) . . . . ?
C52 C51 B2 C45 42.58(17) . . . . ?
C58 C57 B2 C39 15.91(17) . . . . ?
C62 C57 B2 C39 -164.09(12) . . . . ?
C58 C57 B2 C51 134.69(13) . . . . ?
C62 C57 B2 C51 -45.30(17) . . . . ?
C58 C57 B2 C45 -104.80(14) . . . . ?
C62 C57 B2 C45 75.20(16) . . . . ?
C50 C45 B2 C39 -148.93(13) . . . . ?
C46 C45 B2 C39 33.96(18) . . . . ?
C50 C45 B2 C51 91.72(15) . . . . ?
C46 C45 B2 C51 -85.39(15) . . . . ?
C50 C45 B2 C57 -30.25(17) . . . . ?
C46 C45 B2 C57 152.64(13) . . . . ?
C5 C1 S1 C13 -32.52(14) . . . . ?
C2 C1 S1 C13 150.46(11) . . . . ?
Fe1 C1 S1 C13 61.22(10) . . . . ?
C5 C1 S1 C14 72.46(14) . . . . ?
C2 C1 S1 C14 -104.56(12) . . . . ?
Fe1 C1 S1 C14 166.20(9) . . . . ?
C10 C6 S2 C12 -30.93(14) . . . . ?
C7 C6 S2 C12 150.07(12) . . . . ?
Fe1 C6 S2 C12 62.42(10) . . . . ?
C10 C6 S2 C11 74.76(14) . . . . ?
C7 C6 S2 C11 -104.24(13) . . . . ?
Fe1 C6 S2 C11 168.10(10) . . . . ?
C66 C65 O1 C64 -10.8(2) . . . . ?
C63 C64 O1 C65 -13.71(19) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052

_shelxl_version_number           2014/6

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran, acetonitrile, diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_FcSMe2I
_database_code_depnum_ccdc_archive 'CCDC 1583350'
_audit_update_record             
;
2017-11-01 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_contact_author            'Joerg Sundermeyer'
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H15 Fe S, I'
_chemical_formula_sum            'C12 H15 Fe I S'
_chemical_formula_weight         374.05

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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.4360(6)
_cell_length_b                   9.5323(4)
_cell_length_c                   8.8874(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.0790(10)
_cell_angle_gamma                90
_cell_volume                     1305.81(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.5123
_cell_measurement_theta_max      27.1279

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.645
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   
;
Bruker: SADABS v2014/2, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2014.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            25189
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2890
_reflns_number_gt                2523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
Bruker: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_cell_refinement       
;
Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction        
;
Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_structure_solution    
;
SIR2014 (M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, 
C. Cuocci, C. Giacovazzo, M. Mallamo, A. Mazzone and G. Polidori, 
J. Appl. Cryst. 2015, 48, 306-309.)
;
_computing_structure_refinement  
;
SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. A 2008, 64, 112-122)
;
_computing_molecular_graphics    
;
Mercury (C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler, J. van de Streek, 
J. Appl. Cryst. 2006,  39, 453-457.)
DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, 
Kreuzherrenstr. 102, 53227 Bonn, Germany)
;
_computing_publication_material  
;
WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²] 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         2890
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0376
_refine_ls_wR_factor_gt          0.0364
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25736(13) -0.09921(19) 0.6368(2) 0.0131(4) Uani 1 1 d . . . . .
C2 C 0.19180(14) -0.1946(2) 0.6818(2) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.1979 -0.2631 0.7593 0.021 Uiso 1 1 calc R U . . .
C3 C 0.11645(14) -0.1675(2) 0.5890(2) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.0626 -0.2151 0.5933 0.022 Uiso 1 1 calc R U . . .
C4 C 0.13478(14) -0.0566(2) 0.4877(2) 0.0164(4) Uani 1 1 d . . . . .
H4 H 0.0951 -0.0181 0.4134 0.020 Uiso 1 1 calc R U . . .
C5 C 0.22167(13) -0.0135(2) 0.5161(2) 0.0137(4) Uani 1 1 d . . . . .
H5 H 0.2509 0.0584 0.4650 0.016 Uiso 1 1 calc R U . . .
C6 C 0.12635(15) 0.0408(2) 0.9268(2) 0.0195(5) Uani 1 1 d . . . . .
H6 H 0.1332 -0.0260 1.0059 0.023 Uiso 1 1 calc R U . . .
C7 C 0.18930(14) 0.1394(2) 0.8848(2) 0.0170(4) Uani 1 1 d . . . . .
H7 H 0.2457 0.1502 0.9315 0.020 Uiso 1 1 calc R U . . .
C8 C 0.15419(14) 0.2191(2) 0.7619(2) 0.0157(4) Uani 1 1 d . . . . .
H8 H 0.1829 0.2921 0.7115 0.019 Uiso 1 1 calc R U . . .
C9 C 0.06835(13) 0.1704(2) 0.7271(2) 0.0174(4) Uani 1 1 d . . . . .
H9 H 0.0294 0.2054 0.6496 0.021 Uiso 1 1 calc R U . . .
C10 C 0.05117(14) 0.0596(2) 0.8294(2) 0.0201(5) Uani 1 1 d . . . . .
H10 H -0.0012 0.0076 0.8319 0.024 Uiso 1 1 calc R U . . .
C11 C 0.39560(14) 0.0797(2) 0.7122(3) 0.0227(5) Uani 1 1 d . . . . .
H11A H 0.3837 0.1179 0.6108 0.034 Uiso 1 1 calc R U . . .
H11B H 0.4577 0.0876 0.7398 0.034 Uiso 1 1 calc R U . . .
H11C H 0.3626 0.1325 0.7844 0.034 Uiso 1 1 calc R U . . .
C12 C 0.42507(13) -0.1690(2) 0.5648(2) 0.0169(4) Uani 1 1 d . . . . .
H12A H 0.4111 -0.2684 0.5490 0.025 Uiso 1 1 calc R U . . .
H12B H 0.4872 -0.1591 0.5911 0.025 Uiso 1 1 calc R U . . .
H12C H 0.4102 -0.1165 0.4722 0.025 Uiso 1 1 calc R U . . .
S1 S 0.36407(3) -0.10130(5) 0.71524(5) 0.01407(11) Uani 1 1 d . . . . .
Fe1 Fe 0.15422(2) 0.00949(3) 0.70624(3) 0.01106(7) Uani 1 1 d . . . . .
I1 I 0.36713(2) 0.04216(2) 0.18078(2) 0.01710(5) 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
C1 C2 1.434(3) . ?
C1 C5 1.435(3) . ?
C1 S1 1.754(2) . ?
C1 Fe1 2.0236(19) . ?
C2 C3 1.413(3) . ?
C2 Fe1 2.0452(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(3) . ?
C3 Fe1 2.0507(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(3) . ?
C4 Fe1 2.0487(19) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.0439(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(3) . ?
C6 C10 1.421(3) . ?
C6 Fe1 2.051(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(3) . ?
C7 Fe1 2.0622(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(3) . ?
C8 Fe1 2.0580(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(3) . ?
C9 Fe1 2.042(2) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.035(2) . ?
C10 H10 0.9500 . ?
C11 S1 1.793(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 S1 1.7962(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.75(18) . . ?
C2 C1 S1 122.94(15) . . ?
C5 C1 S1 128.20(15) . . ?
C2 C1 Fe1 70.18(11) . . ?
C5 C1 Fe1 70.11(11) . . ?
S1 C1 Fe1 128.47(10) . . ?
C3 C2 C1 106.97(17) . . ?
C3 C2 Fe1 70.02(11) . . ?
C1 C2 Fe1 68.56(11) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 126.5 . . ?
C2 C3 C4 108.62(18) . . ?
C2 C3 Fe1 69.60(11) . . ?
C4 C3 Fe1 69.56(11) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 126.7 . . ?
C5 C4 C3 108.74(18) . . ?
C5 C4 Fe1 69.63(11) . . ?
C3 C4 Fe1 69.71(11) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 106.92(17) . . ?
C4 C5 Fe1 70.00(11) . . ?
C1 C5 Fe1 68.59(11) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C10 107.78(18) . . ?
C7 C6 Fe1 70.30(11) . . ?
C10 C6 Fe1 69.06(11) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C8 C7 C6 108.65(19) . . ?
C8 C7 Fe1 69.76(11) . . ?
C6 C7 Fe1 69.43(11) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 126.7 . . ?
C7 C8 C9 107.85(18) . . ?
C7 C8 Fe1 70.08(11) . . ?
C9 C8 Fe1 69.11(11) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 C10 107.79(18) . . ?
C8 C9 Fe1 70.30(11) . . ?
C10 C9 Fe1 69.25(11) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 107.92(19) . . ?
C6 C10 Fe1 70.23(12) . . ?
C9 C10 Fe1 69.77(11) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 125.6 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 S1 C11 103.47(10) . . ?
C1 S1 C12 103.11(9) . . ?
C11 S1 C12 100.43(10) . . ?
C1 Fe1 C10 159.16(8) . . ?
C1 Fe1 C9 159.61(8) . . ?
C10 Fe1 C9 40.99(8) . . ?
C1 Fe1 C5 41.30(8) . . ?
C10 Fe1 C5 156.53(9) . . ?
C9 Fe1 C5 121.16(8) . . ?
C1 Fe1 C2 41.26(7) . . ?
C10 Fe1 C2 120.98(8) . . ?
C9 Fe1 C2 155.98(8) . . ?
C5 Fe1 C2 69.52(8) . . ?
C1 Fe1 C4 68.34(8) . . ?
C10 Fe1 C4 120.20(9) . . ?
C9 Fe1 C4 104.72(8) . . ?
C5 Fe1 C4 40.37(8) . . ?
C2 Fe1 C4 68.58(8) . . ?
C1 Fe1 C6 125.09(8) . . ?
C10 Fe1 C6 40.71(9) . . ?
C9 Fe1 C6 68.51(8) . . ?
C5 Fe1 C6 161.47(9) . . ?
C2 Fe1 C6 108.37(8) . . ?
C4 Fe1 C6 157.41(9) . . ?
C1 Fe1 C3 68.33(8) . . ?
C10 Fe1 C3 104.90(8) . . ?
C9 Fe1 C3 119.71(8) . . ?
C5 Fe1 C3 68.60(8) . . ?
C2 Fe1 C3 40.37(8) . . ?
C4 Fe1 C3 40.73(8) . . ?
C6 Fe1 C3 122.47(8) . . ?
C1 Fe1 C8 125.49(8) . . ?
C10 Fe1 C8 68.45(8) . . ?
C9 Fe1 C8 40.59(8) . . ?
C5 Fe1 C8 108.03(8) . . ?
C2 Fe1 C8 162.31(9) . . ?
C4 Fe1 C8 121.62(8) . . ?
C6 Fe1 C8 68.06(8) . . ?
C3 Fe1 C8 156.45(8) . . ?
C1 Fe1 C7 111.33(8) . . ?
C10 Fe1 C7 68.02(8) . . ?
C9 Fe1 C7 67.93(8) . . ?
C5 Fe1 C7 125.21(8) . . ?
C2 Fe1 C7 126.05(8) . . ?
C4 Fe1 C7 158.97(8) . . ?
C6 Fe1 C7 40.27(8) . . ?
C3 Fe1 C7 160.15(8) . . ?
C8 Fe1 C7 40.17(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.0(2) . . . . ?
S1 C1 C2 C3 -176.56(14) . . . . ?
Fe1 C1 C2 C3 59.76(13) . . . . ?
C5 C1 C2 Fe1 -59.72(13) . . . . ?
S1 C1 C2 Fe1 123.67(14) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
Fe1 C2 C3 C4 58.78(13) . . . . ?
C1 C2 C3 Fe1 -58.83(13) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
Fe1 C3 C4 C5 58.85(13) . . . . ?
C2 C3 C4 Fe1 -58.80(13) . . . . ?
C3 C4 C5 C1 0.0(2) . . . . ?
Fe1 C4 C5 C1 58.88(13) . . . . ?
C3 C4 C5 Fe1 -58.90(13) . . . . ?
C2 C1 C5 C4 0.0(2) . . . . ?
S1 C1 C5 C4 176.36(14) . . . . ?
Fe1 C1 C5 C4 -59.78(13) . . . . ?
C2 C1 C5 Fe1 59.76(13) . . . . ?
S1 C1 C5 Fe1 -123.86(16) . . . . ?
C10 C6 C7 C8 -0.2(2) . . . . ?
Fe1 C6 C7 C8 58.88(13) . . . . ?
C10 C6 C7 Fe1 -59.11(13) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
Fe1 C7 C8 C9 58.99(13) . . . . ?
C6 C7 C8 Fe1 -58.69(13) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
Fe1 C8 C9 C10 59.33(13) . . . . ?
C7 C8 C9 Fe1 -59.59(13) . . . . ?
C7 C6 C10 C9 0.1(2) . . . . ?
Fe1 C6 C10 C9 -59.83(13) . . . . ?
C7 C6 C10 Fe1 59.89(13) . . . . ?
C8 C9 C10 C6 0.1(2) . . . . ?
Fe1 C9 C10 C6 60.12(13) . . . . ?
C8 C9 C10 Fe1 -59.99(13) . . . . ?
C2 C1 S1 C11 -146.96(16) . . . . ?
C5 C1 S1 C11 37.1(2) . . . . ?
Fe1 C1 S1 C11 -57.03(15) . . . . ?
C2 C1 S1 C12 108.74(17) . . . . ?
C5 C1 S1 C12 -67.18(19) . . . . ?
Fe1 C1 S1 C12 -161.33(12) . . . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.078

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Iodomethane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
