# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_work
_database_code_depnum_ccdc_archive 'CCDC 1573434'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        (Me4N)2(Fe4S4(SMe)4)
_chemical_formula_moiety         'C4 H12 Fe4 S8, 2(C4 H12 N)'
_chemical_formula_sum            'C12 H36 Fe4 N2 S8'
_chemical_formula_weight         688.31
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.8738(6)
_cell_length_b                   18.0751(10)
_cell_length_c                   14.0504(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.3330(10)
_cell_angle_gamma                90
_cell_volume                     2738.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9706
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.736
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0648 before and 0.0306 after correction.
The Ratio of minimum to maximum transmission is 0.7372.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.939
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6756
_reflns_number_total             6821
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+1.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9B,H9A,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74057(2) 0.46316(2) 0.73299(2) 0.01044(4) Uani 1 1 d . . . . .
Fe2 Fe 0.81778(2) 0.59834(2) 0.80665(2) 0.01047(4) Uani 1 1 d . . . . .
Fe3 Fe 0.57380(2) 0.55958(2) 0.77959(2) 0.01057(4) Uani 1 1 d . . . . .
Fe4 Fe 0.69784(2) 0.58989(2) 0.62720(2) 0.00942(4) Uani 1 1 d . . . . .
S1 S 0.88778(3) 0.53376(2) 0.68055(2) 0.01185(6) Uani 1 1 d . . . . .
S2 S 0.56155(3) 0.49790(2) 0.63480(2) 0.01194(6) Uani 1 1 d . . . . .
S3 S 0.73174(3) 0.50880(2) 0.88584(2) 0.01376(6) Uani 1 1 d . . . . .
S4 S 0.64935(3) 0.67070(2) 0.74486(2) 0.01197(6) Uani 1 1 d . . . . .
S5 S 0.75410(3) 0.33883(2) 0.73310(2) 0.01760(6) Uani 1 1 d . . . . .
S6 S 0.95133(3) 0.68077(2) 0.88323(2) 0.01652(6) Uani 1 1 d . . . . .
S7 S 0.38903(3) 0.55075(2) 0.83529(2) 0.01709(6) Uani 1 1 d . . . . .
S8 S 0.73070(3) 0.64599(2) 0.48999(2) 0.01417(6) Uani 1 1 d . . . . .
C1 C 1.09018(15) 0.62822(12) 0.92574(14) 0.0404(5) Uani 1 1 d . . . . .
H1A H 1.1365 0.6178 0.8718 0.061 Uiso 1 1 calc GR . . . .
H1B H 1.0666 0.5815 0.9539 0.061 Uiso 1 1 calc GR . . . .
H1C H 1.1422 0.6570 0.9744 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.61520(14) 0.31599(8) 0.78803(11) 0.0239(3) Uani 1 1 d . . . . .
H2A H 0.5459 0.3467 0.7595 0.036 Uiso 1 1 calc GR . . . .
H2B H 0.6307 0.3254 0.8572 0.036 Uiso 1 1 calc GR . . . .
H2C H 0.5947 0.2637 0.7768 0.036 Uiso 1 1 calc GR . . . .
C3 C 0.42162(15) 0.60357(11) 0.94571(11) 0.0339(4) Uani 1 1 d . . . . .
H3A H 0.4450 0.6542 0.9306 0.051 Uiso 1 1 calc GR . . . .
H3B H 0.4899 0.5802 0.9873 0.051 Uiso 1 1 calc GR . . . .
H3C H 0.3475 0.6048 0.9788 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.58227(12) 0.68973(7) 0.44847(10) 0.0183(3) Uani 1 1 d . . . . .
H4A H 0.5940 0.7272 0.4000 0.027 Uiso 1 1 calc GR . . . .
H4B H 0.5496 0.7133 0.5028 0.027 Uiso 1 1 calc GR . . . .
H4C H 0.5235 0.6522 0.4203 0.027 Uiso 1 1 calc GR . . . .
N1 N 0.83173(10) 0.64310(6) 0.15687(7) 0.01193(19) Uani 1 1 d . . . . .
C5 C 0.81074(14) 0.63459(8) 0.25977(9) 0.0221(3) Uani 1 1 d . . . . .
H5A H 0.8902 0.6256 0.2994 0.033 Uiso 1 1 calc GR . . . .
H5B H 0.7550 0.5927 0.2657 0.033 Uiso 1 1 calc GR . . . .
H5C H 0.7733 0.6799 0.2814 0.033 Uiso 1 1 calc GR . . . .
C6 C 0.89061(13) 0.57446(7) 0.12360(10) 0.0189(3) Uani 1 1 d . . . . .
H6A H 0.9019 0.5798 0.0559 0.028 Uiso 1 1 calc GR . . . .
H6B H 0.8370 0.5318 0.1312 0.028 Uiso 1 1 calc GR . . . .
H6C H 0.9714 0.5668 0.1620 0.028 Uiso 1 1 calc GR . . . .
C7 C 0.91474(12) 0.70806(7) 0.14731(9) 0.0174(2) Uani 1 1 d . . . . .
H7A H 0.9945 0.7000 0.1869 0.026 Uiso 1 1 calc GR . . . .
H7B H 0.8759 0.7530 0.1688 0.026 Uiso 1 1 calc GR . . . .
H7C H 0.9281 0.7137 0.0800 0.026 Uiso 1 1 calc GR . . . .
C8 C 0.70982(12) 0.65513(8) 0.09617(10) 0.0184(3) Uani 1 1 d . . . . .
H8A H 0.6702 0.6996 0.1180 0.028 Uiso 1 1 calc GR . . . .
H8B H 0.6561 0.6122 0.1017 0.028 Uiso 1 1 calc GR . . . .
H8C H 0.7235 0.6614 0.0290 0.028 Uiso 1 1 calc GR . . . .
N2 N 0.18664(9) 0.62355(6) 0.57125(7) 0.01244(19) Uani 1 1 d . . . . .
C9 C 0.30474(13) 0.65285(8) 0.54124(10) 0.0213(3) Uani 1 1 d . . . . .
H9B H 0.3734 0.6433 0.5920 0.032 Uiso 1 1 calc GR . . . .
H9A H 0.2969 0.7063 0.5301 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.3211 0.6282 0.4820 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.08075(12) 0.63859(8) 0.49467(10) 0.0213(3) Uani 1 1 d . . . . .
H10A H 0.0730 0.6920 0.4839 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.0039 0.6194 0.5149 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.0961 0.6141 0.4351 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.16316(13) 0.66012(7) 0.66289(10) 0.0187(3) Uani 1 1 d . . . . .
H11A H 0.2308 0.6482 0.7136 0.028 Uiso 1 1 calc GR . . . .
H11B H 0.0846 0.6422 0.6815 0.028 Uiso 1 1 calc GR . . . .
H11C H 0.1588 0.7138 0.6536 0.028 Uiso 1 1 calc GR . . . .
C12 C 0.19997(13) 0.54170(7) 0.58609(10) 0.0185(3) Uani 1 1 d . . . . .
H12A H 0.2151 0.5181 0.5259 0.028 Uiso 1 1 calc GR . . . .
H12B H 0.1237 0.5218 0.6065 0.028 Uiso 1 1 calc GR . . . .
H12C H 0.2699 0.5317 0.6357 0.028 Uiso 1 1 calc GR . . . .


_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 Fe2 2.7431(3) . ?
Fe1 Fe3 2.6566(3) . ?
Fe1 Fe4 2.7378(3) . ?
Fe1 S1 2.2438(3) . ?
Fe1 S2 2.3240(3) . ?
Fe1 S3 2.3141(4) . ?
Fe1 S5 2.2521(4) . ?
Fe2 Fe3 2.7233(3) . ?
Fe2 Fe4 2.6911(3) . ?
Fe2 S1 2.3293(3) . ?
Fe2 S3 2.2359(3) . ?
Fe2 S4 2.3264(4) . ?
Fe2 S6 2.2555(4) . ?
Fe3 Fe4 2.7277(3) . ?
Fe3 S2 2.3087(3) . ?
Fe3 S3 2.3166(3) . ?
Fe3 S4 2.2470(4) . ?
Fe3 S7 2.2531(4) . ?
Fe4 S1 2.3370(4) . ?
Fe4 S2 2.2389(3) . ?
Fe4 S4 2.3165(3) . ?
Fe4 S8 2.2469(3) . ?
S5 C2 1.8289(15) . ?
S6 C1 1.8189(17) . ?
S7 C3 1.8175(16) . ?
S8 C4 1.8249(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 C5 1.5001(16) . ?
N1 C6 1.4980(16) . ?
N1 C7 1.4974(16) . ?
N1 C8 1.4978(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C9 1.4985(16) . ?
N2 C10 1.4971(16) . ?
N2 C11 1.4980(16) . ?
N2 C12 1.4985(16) . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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
Fe3 Fe1 Fe2 60.549(7) . . ?
Fe3 Fe1 Fe4 60.727(7) . . ?
Fe4 Fe1 Fe2 58.812(7) . . ?
S1 Fe1 Fe2 54.584(9) . . ?
S1 Fe1 Fe3 104.231(11) . . ?
S1 Fe1 Fe4 54.877(9) . . ?
S1 Fe1 S2 103.297(13) . . ?
S1 Fe1 S3 102.586(13) . . ?
S1 Fe1 S5 121.229(14) . . ?
S2 Fe1 Fe2 100.145(10) . . ?
S2 Fe1 Fe3 54.738(9) . . ?
S2 Fe1 Fe4 51.715(9) . . ?
S3 Fe1 Fe2 51.630(9) . . ?
S3 Fe1 Fe3 55.035(9) . . ?
S3 Fe1 Fe4 100.449(11) . . ?
S3 Fe1 S2 108.892(13) . . ?
S5 Fe1 Fe2 150.664(12) . . ?
S5 Fe1 Fe3 134.511(12) . . ?
S5 Fe1 Fe4 147.332(12) . . ?
S5 Fe1 S2 108.647(13) . . ?
S5 Fe1 S3 111.436(13) . . ?
Fe3 Fe2 Fe1 58.154(6) . . ?
Fe4 Fe2 Fe1 60.497(6) . . ?
Fe4 Fe2 Fe3 60.499(7) . . ?
S1 Fe2 Fe1 51.727(9) . . ?
S1 Fe2 Fe3 99.902(10) . . ?
S1 Fe2 Fe4 54.916(9) . . ?
S3 Fe2 Fe1 54.238(10) . . ?
S3 Fe2 Fe3 54.632(9) . . ?
S3 Fe2 Fe4 103.982(11) . . ?
S3 Fe2 S1 102.351(13) . . ?
S3 Fe2 S4 103.485(13) . . ?
S3 Fe2 S6 121.711(14) . . ?
S4 Fe2 Fe1 99.873(10) . . ?
S4 Fe2 Fe3 52.123(9) . . ?
S4 Fe2 Fe4 54.406(9) . . ?
S4 Fe2 S1 108.418(12) . . ?
S6 Fe2 Fe1 156.316(12) . . ?
S6 Fe2 Fe3 142.466(12) . . ?
S6 Fe2 Fe4 133.627(12) . . ?
S6 Fe2 S1 116.158(13) . . ?
S6 Fe2 S4 103.590(14) . . ?
Fe1 Fe3 Fe2 61.297(7) . . ?
Fe1 Fe3 Fe4 61.108(7) . . ?
Fe2 Fe3 Fe4 59.167(7) . . ?
S2 Fe3 Fe1 55.280(9) . . ?
S2 Fe3 Fe2 101.121(10) . . ?
S2 Fe3 Fe4 51.978(9) . . ?
S2 Fe3 S3 109.339(13) . . ?
S3 Fe3 Fe1 54.946(10) . . ?
S3 Fe3 Fe2 51.910(9) . . ?
S3 Fe3 Fe4 100.678(11) . . ?
S4 Fe3 Fe1 104.646(11) . . ?
S4 Fe3 Fe2 54.810(9) . . ?
S4 Fe3 Fe4 54.474(9) . . ?
S4 Fe3 S2 102.818(13) . . ?
S4 Fe3 S3 103.452(13) . . ?
S4 Fe3 S7 120.379(14) . . ?
S7 Fe3 Fe1 134.925(12) . . ?
S7 Fe3 Fe2 149.968(12) . . ?
S7 Fe3 Fe4 147.045(12) . . ?
S7 Fe3 S2 108.555(13) . . ?
S7 Fe3 S3 111.632(14) . . ?
Fe2 Fe4 Fe1 60.692(7) . . ?
Fe2 Fe4 Fe3 60.334(7) . . ?
Fe3 Fe4 Fe1 58.165(6) . . ?
S1 Fe4 Fe1 51.748(9) . . ?
S1 Fe4 Fe2 54.646(9) . . ?
S1 Fe4 Fe3 99.577(10) . . ?
S2 Fe4 Fe1 54.568(9) . . ?
S2 Fe4 Fe2 104.010(10) . . ?
S2 Fe4 Fe3 54.326(9) . . ?
S2 Fe4 S1 103.036(13) . . ?
S2 Fe4 S4 102.822(13) . . ?
S2 Fe4 S8 123.694(13) . . ?
S4 Fe4 Fe1 100.278(11) . . ?
S4 Fe4 Fe2 54.749(9) . . ?
S4 Fe4 Fe3 52.130(9) . . ?
S4 Fe4 S1 108.490(12) . . ?
S8 Fe4 Fe1 143.978(11) . . ?
S8 Fe4 Fe2 131.848(12) . . ?
S8 Fe4 Fe3 155.902(12) . . ?
S8 Fe4 S1 103.901(13) . . ?
S8 Fe4 S4 113.791(13) . . ?
Fe1 S1 Fe2 73.689(11) . . ?
Fe1 S1 Fe4 73.375(11) . . ?
Fe2 S1 Fe4 70.439(10) . . ?
Fe3 S2 Fe1 69.981(10) . . ?
Fe4 S2 Fe1 73.716(11) . . ?
Fe4 S2 Fe3 73.696(11) . . ?
Fe1 S3 Fe3 70.019(11) . . ?
Fe2 S3 Fe1 74.132(11) . . ?
Fe2 S3 Fe3 73.458(11) . . ?
Fe3 S4 Fe2 73.066(11) . . ?
Fe3 S4 Fe4 73.396(11) . . ?
Fe4 S4 Fe2 70.845(11) . . ?
C2 S5 Fe1 99.68(5) . . ?
C1 S6 Fe2 105.58(6) . . ?
C3 S7 Fe3 100.02(5) . . ?
C4 S8 Fe4 103.81(4) . . ?
S6 C1 H1A 109.5 . . ?
S6 C1 H1B 109.5 . . ?
S6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S5 C2 H2A 109.5 . . ?
S5 C2 H2B 109.5 . . ?
S5 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S7 C3 H3A 109.5 . . ?
S7 C3 H3B 109.5 . . ?
S7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S8 C4 H4A 109.5 . . ?
S8 C4 H4B 109.5 . . ?
S8 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N1 C5 109.85(10) . . ?
C7 N1 C5 109.54(10) . . ?
C7 N1 C6 109.57(10) . . ?
C7 N1 C8 109.56(10) . . ?
C8 N1 C5 109.34(10) . . ?
C8 N1 C6 108.97(10) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 N2 C9 109.98(10) . . ?
C10 N2 C11 109.74(10) . . ?
C10 N2 C12 109.34(10) . . ?
C11 N2 C9 109.40(10) . . ?
C11 N2 C12 109.88(10) . . ?
C12 N2 C9 108.48(10) . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9B C9 H9A 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Oxygen-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_cm114b
_database_code_depnum_ccdc_archive 'CCDC 1573435'
_audit_update_record             
;
2017-09-08 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H8 F12 Fe4 S8, C4 H8 O, 2(C4 H12 N)'
_chemical_formula_sum            'C20 H40 F12 Fe4 N2 O S8'
_chemical_formula_weight         1032.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H32 F12 Fe4 N2 S8'
_chemical_oxdiff_usercomment     
'Modrzynski/Burger, 9.12.2015, Mo, 100K, black, block, 0.16x0.2x0.36'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.4591(4)
_cell_length_b                   21.7890(5)
_cell_length_c                   13.3532(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.297(2)
_cell_angle_gamma                90
_cell_volume                     3915.91(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21004
_cell_measurement_temperature    287.58(10)
_cell_measurement_theta_max      31.9220
_cell_measurement_theta_min      3.3850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.618
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.58(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4127
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00  101.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396   57.0000    0.0000 111

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00  102.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396   38.0000  -90.0000 111

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00  107.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396   77.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   67.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396  -99.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  113.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396 -178.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega    6.00   86.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396 -132.0000    8.1096 80

#__ type_ start__ end____ width___ exp.time_
  7 omega  -56.00   54.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396  -38.0000 -150.0000 110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0507430000
_diffrn_orient_matrix_UB_12      -0.0069076000
_diffrn_orient_matrix_UB_13      0.0093557000
_diffrn_orient_matrix_UB_21      -0.0143015000
_diffrn_orient_matrix_UB_22      -0.0231052000
_diffrn_orient_matrix_UB_23      0.0344358000
_diffrn_orient_matrix_UB_31      -0.0008575000
_diffrn_orient_matrix_UB_32      -0.0218760000
_diffrn_orient_matrix_UB_33      -0.0392992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10653
_reflns_number_total             13502
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         13502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+32.7678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Fe1A)
Uanis(S5) = Uanis(S5A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(F1) = Uanis(F1A)
Uanis(F3) = Uanis(F3A)
Uanis(F2) = Uanis(F2A)
Uanis(S1) = Uanis(S1A)
Uanis(Fe3) = Uanis(Fe3A)
Uanis(S7) = Uanis(S7A)
Uanis(S8) = Uanis(S8A)
3. Others
 Sof(Fe1A)=Sof(Fe3A)=Sof(S1A)=Sof(S5A)=Sof(S7A)=Sof(S8A)=Sof(F1A)=Sof(F2A)=
 Sof(F3A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H5BC)=Sof(H5BD)=Sof(H7BC)=
 Sof(H7BD)=1-FVAR(1)
 Sof(Fe1)=Sof(Fe3)=Sof(S1)=Sof(S5)=Sof(S7)=Sof(S8)=Sof(F1)=Sof(F2)=Sof(F3)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H5AA)=Sof(H5AB)=Sof(H7AA)=Sof(H7AB)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB), C3(H3A,H3B), C5(H5AA,H5AB), C5(H5BC,H5BD),
 C7(H7AA,H7AB), C7(H7BC,H7BD), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65907(15) 0.32950(16) 0.4819(2) 0.0148(3) Uani 0.872(4) 1 d . . P A 1
Fe1A Fe 0.6450(14) 0.3278(13) 0.4759(19) 0.0148(3) Uani 0.128(4) 1 d . . P A 2
Fe2 Fe 0.85121(5) 0.33161(3) 0.53904(5) 0.01733(13) Uani 1 1 d . . . . .
Fe3 Fe 0.73024(10) 0.42368(8) 0.60238(14) 0.0151(2) Uani 0.872(4) 1 d . . P A 1
Fe3A Fe 0.7107(9) 0.4190(7) 0.6002(12) 0.0151(2) Uani 0.128(4) 1 d . . P A 2
Fe4 Fe 0.77926(5) 0.41715(3) 0.40605(5) 0.01680(13) Uani 1 1 d . . . . .
S1 S 0.72176(15) 0.32053(12) 0.64235(17) 0.0160(3) Uani 0.872(4) 1 d . . P A 1
S1A S 0.7042(14) 0.3178(11) 0.6282(15) 0.0160(3) Uani 0.128(4) 1 d . . P A 2
S2 S 0.88235(9) 0.43528(5) 0.53951(8) 0.0192(2) Uani 1 1 d . . . . .
S3 S 0.62555(9) 0.43242(5) 0.46552(8) 0.0193(2) Uani 1 1 d . . . . .
S4 S 0.78872(8) 0.31306(5) 0.38156(8) 0.0181(2) Uani 1 1 d . . . . .
S5 S 0.53063(13) 0.26199(8) 0.46529(14) 0.0195(3) Uani 0.872(4) 1 d . . P A 1
S5A S 0.5307(11) 0.2675(7) 0.4357(10) 0.0195(3) Uani 0.128(4) 1 d . . P A 2
S6 S 0.98073(9) 0.26857(6) 0.57551(9) 0.0232(2) Uani 1 1 d . . . . .
S7 S 0.69071(17) 0.49448(9) 0.72039(17) 0.0213(4) Uani 0.872(4) 1 d . . P A 1
S7A S 0.6774(15) 0.4815(8) 0.7295(15) 0.0213(4) Uani 0.128(4) 1 d . . P A 2
S8 S 0.82036(12) 0.47936(11) 0.27662(17) 0.0171(3) Uani 0.872(4) 1 d . . P A 1
S8A S 0.7967(11) 0.4841(9) 0.2764(15) 0.0171(3) Uani 0.128(4) 1 d . . P A 2
F1 F 0.4625(4) 0.2744(3) 0.1748(3) 0.0437(11) Uani 0.872(4) 1 d . . P A 1
F1A F 0.457(3) 0.2384(18) 0.163(2) 0.0437(11) Uani 0.128(4) 1 d . . P A 2
F2 F 0.5414(4) 0.3412(2) 0.2612(3) 0.0496(12) Uani 0.872(4) 1 d . . P A 1
F2A F 0.487(3) 0.1695(15) 0.279(2) 0.0496(12) Uani 0.128(4) 1 d . . P A 2
F3 F 0.3940(3) 0.3190(3) 0.3006(3) 0.0561(15) Uani 0.872(4) 1 d . . P A 1
F3A F 0.364(2) 0.2500(19) 0.288(2) 0.0561(15) Uani 0.128(4) 1 d . . P A 2
F4 F 1.0421(3) 0.2121(2) 0.8505(3) 0.0503(11) Uani 1 1 d . . . . .
F5 F 1.0283(3) 0.16029(18) 0.7152(3) 0.0481(10) Uani 1 1 d . . . . .
F6 F 1.1404(2) 0.22885(19) 0.7284(3) 0.0408(9) Uani 1 1 d . . . . .
F7 F 0.5222(4) 0.4813(5) 0.8775(4) 0.137(4) Uani 1 1 d . . . . .
F8 F 0.5141(4) 0.4059(3) 0.7652(8) 0.137(4) Uani 1 1 d . . . . .
F9 F 0.4023(3) 0.4748(2) 0.7741(3) 0.0572(12) Uani 1 1 d . . . . .
F10 F 0.9646(3) 0.5169(3) 0.1132(3) 0.0575(13) Uani 1 1 d . . . . .
F11 F 1.0944(3) 0.5264(3) 0.2068(3) 0.0581(13) Uani 1 1 d . . . . .
F12 F 0.9680(3) 0.5846(2) 0.2282(4) 0.0564(12) Uani 1 1 d . . . . .
C1 C 0.5181(5) 0.2434(3) 0.3335(5) 0.0267(12) Uani 0.872(4) 1 d . . P A 1
H1A H 0.5840 0.2311 0.3079 0.032 Uiso 0.872(4) 1 calc R . P A 1
H1B H 0.4734 0.2075 0.3269 0.032 Uiso 0.872(4) 1 calc R . P A 1
C1A C 0.534(3) 0.272(2) 0.300(3) 0.0267(12) Uani 0.128(4) 1 d . . P A 2
H1AA H 0.5235 0.3154 0.2792 0.032 Uiso 0.128(4) 1 calc R . P A 2
H1AB H 0.5997 0.2589 0.2761 0.032 Uiso 0.128(4) 1 calc R . P A 2
C2 C 0.4788(5) 0.2940(3) 0.2690(4) 0.0289(12) Uani 0.872(4) 1 d . . P A 1
C2A C 0.450(3) 0.230(2) 0.253(3) 0.0289(12) Uani 0.128(4) 1 d . . P A 2
C3 C 0.9747(4) 0.2631(3) 0.7109(4) 0.0252(10) Uani 1 1 d . . . . .
H3A H 0.9911 0.3035 0.7406 0.030 Uiso 1 1 calc R . . . .
H3B H 0.9062 0.2523 0.7309 0.030 Uiso 1 1 calc R . . . .
C4 C 1.0454(4) 0.2157(3) 0.7505(4) 0.0305(11) Uani 1 1 d . . . . .
C5 C 0.5563(4) 0.5028(3) 0.7115(4) 0.0336(12) Uani 1 1 d . . . . .
H5AA H 0.5390 0.5463 0.7238 0.040 Uiso 0.872(4) 1 calc R . P A 1
H5AB H 0.5351 0.4927 0.6423 0.040 Uiso 0.872(4) 1 calc R . P A 1
H5BC H 0.5470 0.5469 0.7269 0.040 Uiso 0.128(4) 1 calc R . P A 2
H5BD H 0.5351 0.4951 0.6415 0.040 Uiso 0.128(4) 1 calc R . P A 2
C6 C 0.5011(5) 0.4650(4) 0.7801(6) 0.0488(18) Uani 1 1 d . . . . .
C7 C 0.9543(4) 0.4811(2) 0.2798(4) 0.0230(9) Uani 1 1 d . . . . .
H7AA H 0.9771 0.4913 0.3483 0.028 Uiso 0.872(4) 1 calc R . P A 1
H7AB H 0.9804 0.4399 0.2627 0.028 Uiso 0.872(4) 1 calc R . P A 1
H7BC H 0.9786 0.4902 0.3482 0.028 Uiso 0.128(4) 1 calc R . P A 2
H7BD H 0.9774 0.4395 0.2611 0.028 Uiso 0.128(4) 1 calc R . P A 2
C8 C 0.9943(4) 0.5272(3) 0.2080(4) 0.0354(13) Uani 1 1 d . . . . .
O1 O 0.6870(4) 0.6593(2) 0.0869(4) 0.0531(13) Uani 1 1 d . . . . .
C17 C 0.7830(6) 0.6355(4) 0.0939(5) 0.0518(19) Uani 1 1 d . . . . .
H17A H 0.7824 0.5964 0.1317 0.062 Uiso 1 1 calc R . . . .
H17B H 0.8270 0.6648 0.1294 0.062 Uiso 1 1 calc R . . . .
C18 C 0.8209(5) 0.6245(3) -0.0127(5) 0.0403(14) Uani 1 1 d . . . . .
H18A H 0.8693 0.6565 -0.0324 0.048 Uiso 1 1 calc R . . . .
H18B H 0.8527 0.5837 -0.0186 0.048 Uiso 1 1 calc R . . . .
C19 C 0.7278(5) 0.6281(3) -0.0763(5) 0.0417(15) Uani 1 1 d . . . . .
H19A H 0.7224 0.5925 -0.1219 0.050 Uiso 1 1 calc R . . . .
H19B H 0.7261 0.6664 -0.1162 0.050 Uiso 1 1 calc R . . . .
C20 C 0.6448(5) 0.6274(3) 0.0034(6) 0.0471(16) Uani 1 1 d . . . . .
H20A H 0.5846 0.6486 -0.0216 0.056 Uiso 1 1 calc R . . . .
H20B H 0.6271 0.5848 0.0218 0.056 Uiso 1 1 calc R . . . .
N1 N 0.7541(4) 0.3877(2) 0.0104(3) 0.0317(10) Uani 1 1 d . . . . .
C9 C 0.7218(11) 0.3493(5) 0.0915(6) 0.105(5) Uani 1 1 d . . . . .
H9A H 0.6494 0.3447 0.0886 0.157 Uiso 1 1 calc GR . . . .
H9B H 0.7409 0.3681 0.1554 0.157 Uiso 1 1 calc GR . . . .
H9C H 0.7531 0.3088 0.0857 0.157 Uiso 1 1 calc GR . . . .
C10 C 0.7309(12) 0.4508(4) 0.0078(7) 0.110(6) Uani 1 1 d . . . . .
H10A H 0.7634 0.4699 -0.0498 0.165 Uiso 1 1 calc GR . . . .
H10B H 0.7543 0.4704 0.0696 0.165 Uiso 1 1 calc GR . . . .
H10C H 0.6588 0.4559 0.0019 0.165 Uiso 1 1 calc GR . . . .
C11 C 0.7390(5) 0.3580(3) -0.0888(4) 0.0355(13) Uani 1 1 d . . . . .
H11A H 0.7666 0.3164 -0.0872 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.7726 0.3820 -0.1405 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.6678 0.3559 -0.1040 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.8663(8) 0.3907(7) 0.0269(9) 0.105(5) Uani 1 1 d . . . . .
H12A H 0.8921 0.3492 0.0389 0.157 Uiso 1 1 calc GR . . . .
H12B H 0.8810 0.4166 0.0851 0.157 Uiso 1 1 calc GR . . . .
H12C H 0.8980 0.4081 -0.0326 0.157 Uiso 1 1 calc GR . . . .
N2 N 0.2555(3) 0.3621(2) 0.5343(4) 0.0269(9) Uani 1 1 d . . . . .
C13 C 0.3466(5) 0.3961(3) 0.5091(6) 0.0394(14) Uani 1 1 d . . . . .
H13A H 0.3466 0.4056 0.4374 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.4048 0.3709 0.5255 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.3491 0.4343 0.5477 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.2523(7) 0.3535(4) 0.6471(5) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.2660 0.3927 0.6802 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.3025 0.3233 0.6673 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.1863 0.3389 0.6665 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.2537(4) 0.3004(3) 0.4859(5) 0.0370(14) Uani 1 1 d . . . . .
H15A H 0.1977 0.2766 0.5122 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.3160 0.2788 0.5006 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.2460 0.3052 0.4133 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.1661(5) 0.3985(3) 0.5063(5) 0.0389(14) Uani 1 1 d . . . . .
H16A H 0.1677 0.4380 0.5413 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.1062 0.3759 0.5253 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.1656 0.4056 0.4338 0.058 Uiso 1 1 calc GR . . . .


_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 Fe2 2.6929(19) . ?
Fe1 Fe3 2.775(3) . ?
Fe1 Fe4 2.703(3) . ?
Fe1 S1 2.307(3) . ?
Fe1 S3 2.298(4) . ?
Fe1 S4 2.234(3) . ?
Fe1 S5 2.280(3) . ?
Fe1A Fe2 2.898(17) . ?
Fe1A Fe3A 2.73(3) . ?
Fe1A Fe4 2.82(2) . ?
Fe1A S1A 2.19(3) . ?
Fe1A S3 2.30(3) . ?
Fe1A S4 2.34(2) . ?
Fe1A S5A 2.09(2) . ?
Fe2 Fe3 2.7211(19) . ?
Fe2 Fe3A 2.808(15) . ?
Fe2 Fe4 2.7472(9) . ?
Fe2 S1 2.241(3) . ?
Fe2 S1A 2.33(2) . ?
Fe2 S2 2.2974(13) . ?
Fe2 S4 2.2966(13) . ?
Fe2 S6 2.2704(14) . ?
Fe3 Fe4 2.7105(19) . ?
Fe3 S1 2.313(3) . ?
Fe3 S2 2.2311(19) . ?
Fe3 S3 2.310(2) . ?
Fe3 S7 2.270(3) . ?
Fe3A Fe4 2.756(15) . ?
Fe3A S1A 2.24(3) . ?
Fe3A S2 2.478(12) . ?
Fe3A S3 2.147(14) . ?
Fe3A S7A 2.25(3) . ?
Fe4 S2 2.2871(13) . ?
Fe4 S3 2.2446(14) . ?
Fe4 S4 2.2952(13) . ?
Fe4 S8 2.267(2) . ?
Fe4 S8A 2.28(2) . ?
S5 C1 1.812(6) . ?
S5A C1A 1.81(5) . ?
S6 C3 1.814(5) . ?
S7 C5 1.822(6) . ?
S7A C5 1.71(2) . ?
S8 C7 1.803(5) . ?
S8A C7 2.121(16) . ?
F1 C2 1.345(7) . ?
F1A C2A 1.22(5) . ?
F2 C2 1.335(8) . ?
F2A F8 1.69(3) 4_565 ?
F2A C2A 1.46(5) . ?
F3 C2 1.334(7) . ?
F3A C2A 1.32(5) . ?
F4 C4 1.338(6) . ?
F5 C4 1.317(7) . ?
F6 C4 1.344(6) . ?
F7 C6 1.376(10) . ?
F8 F2A 1.69(3) 4_566 ?
F8 C6 1.316(10) . ?
F9 C6 1.350(8) . ?
F10 C8 1.344(7) . ?
F11 C8 1.347(6) . ?
F12 C8 1.329(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.494(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.58(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.499(8) . ?
C5 H5AA 0.9900 . ?
C5 H5AB 0.9900 . ?
C5 H5BC 0.9900 . ?
C5 H5BD 0.9900 . ?
C5 C6 1.441(9) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.491(8) . ?
O1 C17 1.395(9) . ?
O1 C20 1.429(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.512(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.547(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N1 C9 1.438(9) . ?
N1 C10 1.409(9) . ?
N1 C11 1.488(7) . ?
N1 C12 1.526(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C13 1.473(7) . ?
N2 C14 1.518(8) . ?
N2 C15 1.492(7) . ?
N2 C16 1.487(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Fe2 Fe1 Fe3 59.66(5) . . ?
Fe2 Fe1 Fe4 61.21(5) . . ?
Fe4 Fe1 Fe3 59.29(7) . . ?
S1 Fe1 Fe2 52.57(7) . . ?
S1 Fe1 Fe3 53.18(9) . . ?
S1 Fe1 Fe4 101.01(9) . . ?
S3 Fe1 Fe2 101.42(10) . . ?
S3 Fe1 Fe3 53.16(8) . . ?
S3 Fe1 Fe4 52.58(8) . . ?
S3 Fe1 S1 103.98(14) . . ?
S4 Fe1 Fe2 54.61(6) . . ?
S4 Fe1 Fe3 101.41(9) . . ?
S4 Fe1 Fe4 54.40(7) . . ?
S4 Fe1 S1 105.08(10) . . ?
S4 Fe1 S3 104.66(14) . . ?
S4 Fe1 S5 115.63(15) . . ?
S5 Fe1 Fe2 139.93(16) . . ?
S5 Fe1 Fe3 142.43(15) . . ?
S5 Fe1 Fe4 150.99(14) . . ?
S5 Fe1 S1 108.00(16) . . ?
S5 Fe1 S3 118.17(11) . . ?
Fe3A Fe1A Fe2 59.7(5) . . ?
Fe3A Fe1A Fe4 59.5(6) . . ?
Fe4 Fe1A Fe2 57.4(4) . . ?
S1A Fe1A Fe2 52.4(6) . . ?
S1A Fe1A Fe3A 52.7(8) . . ?
S1A Fe1A Fe4 98.3(9) . . ?
S1A Fe1A S3 101.3(11) . . ?
S1A Fe1A S4 100.9(9) . . ?
S3 Fe1A Fe2 95.6(7) . . ?
S3 Fe1A Fe3A 49.6(6) . . ?
S3 Fe1A Fe4 50.8(5) . . ?
S3 Fe1A S4 101.4(10) . . ?
S4 Fe1A Fe2 50.7(4) . . ?
S4 Fe1A Fe3A 99.3(7) . . ?
S4 Fe1A Fe4 51.8(5) . . ?
S5A Fe1A Fe2 142.7(13) . . ?
S5A Fe1A Fe3A 148.0(13) . . ?
S5A Fe1A Fe4 145.2(12) . . ?
S5A Fe1A S1A 116.1(14) . . ?
S5A Fe1A S3 121.6(10) . . ?
S5A Fe1A S4 112.7(12) . . ?
Fe1 Fe2 Fe3 61.67(8) . . ?
Fe1 Fe2 Fe4 59.58(8) . . ?
Fe3 Fe2 Fe4 59.43(4) . . ?
Fe3A Fe2 Fe1A 57.2(6) . . ?
Fe4 Fe2 Fe1A 59.9(5) . . ?
Fe4 Fe2 Fe3A 59.5(3) . . ?
S1 Fe2 Fe1 54.84(9) . . ?
S1 Fe2 Fe3 54.53(8) . . ?
S1 Fe2 Fe4 101.45(7) . . ?
S1 Fe2 S2 104.28(8) . . ?
S1 Fe2 S4 105.22(6) . . ?
S1 Fe2 S6 113.66(7) . . ?
S1A Fe2 Fe1A 48.0(7) . . ?
S1A Fe2 Fe3A 50.6(6) . . ?
S1A Fe2 Fe4 96.9(5) . . ?
S2 Fe2 Fe1 101.10(8) . . ?
S2 Fe2 Fe1A 101.7(5) . . ?
S2 Fe2 Fe3 51.96(5) . . ?
S2 Fe2 Fe3A 57.0(3) . . ?
S2 Fe2 Fe4 53.01(3) . . ?
S2 Fe2 S1A 106.3(6) . . ?
S4 Fe2 Fe1 52.47(8) . . ?
S4 Fe2 Fe1A 51.9(5) . . ?
S4 Fe2 Fe3 101.39(5) . . ?
S4 Fe2 Fe3A 98.1(3) . . ?
S4 Fe2 Fe4 53.23(3) . . ?
S4 Fe2 S1A 97.9(4) . . ?
S4 Fe2 S2 103.98(5) . . ?
S6 Fe2 Fe1 141.78(9) . . ?
S6 Fe2 Fe1A 141.1(5) . . ?
S6 Fe2 Fe3 147.07(6) . . ?
S6 Fe2 Fe3A 149.9(3) . . ?
S6 Fe2 Fe4 144.77(4) . . ?
S6 Fe2 S1A 117.7(5) . . ?
S6 Fe2 S2 117.03(5) . . ?
S6 Fe2 S4 111.53(5) . . ?
Fe2 Fe3 Fe1 58.66(7) . . ?
Fe4 Fe3 Fe1 59.03(8) . . ?
Fe4 Fe3 Fe2 60.76(4) . . ?
S1 Fe3 Fe1 52.99(9) . . ?
S1 Fe3 Fe2 52.10(7) . . ?
S1 Fe3 Fe4 100.64(9) . . ?
S2 Fe3 Fe1 100.38(9) . . ?
S2 Fe3 Fe2 54.19(5) . . ?
S2 Fe3 Fe4 54.09(5) . . ?
S2 Fe3 S1 104.09(10) . . ?
S2 Fe3 S3 104.48(8) . . ?
S2 Fe3 S7 113.76(8) . . ?
S3 Fe3 Fe1 52.76(8) . . ?
S3 Fe3 Fe2 100.27(7) . . ?
S3 Fe3 Fe4 52.38(5) . . ?
S3 Fe3 S1 103.42(7) . . ?
S7 Fe3 Fe1 145.43(9) . . ?
S7 Fe3 Fe2 149.25(10) . . ?
S7 Fe3 Fe4 140.00(9) . . ?
S7 Fe3 S1 119.22(11) . . ?
S7 Fe3 S3 110.43(10) . . ?
Fe1A Fe3A Fe2 63.0(6) . . ?
Fe1A Fe3A Fe4 61.8(6) . . ?
Fe4 Fe3A Fe2 59.2(3) . . ?
S1A Fe3A Fe1A 51.1(8) . . ?
S1A Fe3A Fe2 53.6(6) . . ?
S1A Fe3A Fe4 99.0(8) . . ?
S1A Fe3A S2 103.5(8) . . ?
S1A Fe3A S7A 117.4(10) . . ?
S2 Fe3A Fe1A 101.8(7) . . ?
S2 Fe3A Fe2 51.1(3) . . ?
S2 Fe3A Fe4 51.5(3) . . ?
S3 Fe3A Fe1A 54.6(6) . . ?
S3 Fe3A Fe2 101.9(6) . . ?
S3 Fe3A Fe4 52.7(3) . . ?
S3 Fe3A S1A 104.6(7) . . ?
S3 Fe3A S2 101.6(6) . . ?
S3 Fe3A S7A 117.0(9) . . ?
S7A Fe3A Fe1A 147.4(8) . . ?
S7A Fe3A Fe2 140.5(8) . . ?
S7A Fe3A Fe4 143.2(8) . . ?
S7A Fe3A S2 110.8(7) . . ?
Fe1 Fe4 Fe2 59.21(6) . . ?
Fe1 Fe4 Fe3 61.68(7) . . ?
Fe2 Fe4 Fe1A 62.7(4) . . ?
Fe2 Fe4 Fe3A 61.4(3) . . ?
Fe3 Fe4 Fe2 59.81(4) . . ?
Fe3A Fe4 Fe1A 58.7(6) . . ?
S2 Fe4 Fe1 101.07(7) . . ?
S2 Fe4 Fe1A 104.4(5) . . ?
S2 Fe4 Fe2 53.36(3) . . ?
S2 Fe4 Fe3 52.20(4) . . ?
S2 Fe4 Fe3A 58.0(2) . . ?
S2 Fe4 S4 104.35(5) . . ?
S3 Fe4 Fe1 54.39(7) . . ?
S3 Fe4 Fe1A 52.5(5) . . ?
S3 Fe4 Fe2 101.20(4) . . ?
S3 Fe4 Fe3 54.59(4) . . ?
S3 Fe4 Fe3A 49.6(3) . . ?
S3 Fe4 S2 104.79(5) . . ?
S3 Fe4 S4 104.40(5) . . ?
S3 Fe4 S8 114.21(6) . . ?
S3 Fe4 S8A 105.8(4) . . ?
S4 Fe4 Fe1 52.33(8) . . ?
S4 Fe4 Fe1A 53.2(5) . . ?
S4 Fe4 Fe2 53.28(3) . . ?
S4 Fe4 Fe3 101.75(5) . . ?
S4 Fe4 Fe3A 99.6(3) . . ?
S8 Fe4 Fe1 148.96(8) . . ?
S8 Fe4 Fe2 144.27(5) . . ?
S8 Fe4 Fe3 140.13(8) . . ?
S8 Fe4 S2 109.95(7) . . ?
S8 Fe4 S4 117.92(7) . . ?
S8A Fe4 Fe1A 139.7(6) . . ?
S8A Fe4 Fe2 152.7(4) . . ?
S8A Fe4 Fe3A 137.9(6) . . ?
S8A Fe4 S2 114.7(5) . . ?
S8A Fe4 S4 121.2(5) . . ?
Fe1 S1 Fe3 73.84(12) . . ?
Fe2 S1 Fe1 72.59(10) . . ?
Fe2 S1 Fe3 73.37(9) . . ?
Fe1A S1A Fe2 79.6(9) . . ?
Fe1A S1A Fe3A 76.2(10) . . ?
Fe3A S1A Fe2 75.7(8) . . ?
Fe2 S2 Fe3A 71.9(4) . . ?
Fe3 S2 Fe2 73.85(6) . . ?
Fe3 S2 Fe4 73.71(6) . . ?
Fe4 S2 Fe2 73.63(4) . . ?
Fe4 S2 Fe3A 70.6(3) . . ?
Fe1 S3 Fe3 74.08(8) . . ?
Fe3A S3 Fe1A 75.8(7) . . ?
Fe3A S3 Fe4 77.7(4) . . ?
Fe4 S3 Fe1 73.03(8) . . ?
Fe4 S3 Fe1A 76.7(5) . . ?
Fe4 S3 Fe3 73.03(6) . . ?
Fe1 S4 Fe2 72.92(7) . . ?
Fe1 S4 Fe4 73.27(9) . . ?
Fe2 S4 Fe1A 77.4(5) . . ?
Fe4 S4 Fe1A 75.0(7) . . ?
Fe4 S4 Fe2 73.49(4) . . ?
C1 S5 Fe1 107.8(2) . . ?
C1A S5A Fe1A 101.5(17) . . ?
C3 S6 Fe2 102.42(17) . . ?
C5 S7 Fe3 105.0(2) . . ?
C5 S7A Fe3A 104.5(10) . . ?
C7 S8 Fe4 104.03(18) . . ?
C7 S8A Fe4 94.1(7) . . ?
C2A F2A F8 158(3) . 4_565 ?
C6 F8 F2A 154.7(13) . 4_566 ?
S5 C1 H1A 108.5 . . ?
S5 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 S5 115.2(4) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S5A C1A H1AA 109.6 . . ?
S5A C1A H1AB 109.6 . . ?
H1AA C1A H1AB 108.2 . . ?
C2A C1A S5A 110(3) . . ?
C2A C1A H1AA 109.6 . . ?
C2A C1A H1AB 109.6 . . ?
F1 C2 C1 111.1(5) . . ?
F2 C2 F1 105.8(5) . . ?
F2 C2 C1 113.1(5) . . ?
F3 C2 F1 106.9(5) . . ?
F3 C2 F2 104.6(6) . . ?
F3 C2 C1 114.8(5) . . ?
F1A C2A F2A 110(4) . . ?
F1A C2A F3A 111(4) . . ?
F1A C2A C1A 105(4) . . ?
F2A C2A C1A 101(3) . . ?
F3A C2A F2A 121(4) . . ?
F3A C2A C1A 107(4) . . ?
S6 C3 H3A 109.3 . . ?
S6 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 S6 111.4(4) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
F4 C4 F6 105.5(4) . . ?
F4 C4 C3 111.6(5) . . ?
F5 C4 F4 107.3(5) . . ?
F5 C4 F6 106.3(5) . . ?
F5 C4 C3 113.4(5) . . ?
F6 C4 C3 112.3(5) . . ?
S7 C5 H5AA 108.6 . . ?
S7 C5 H5AB 108.6 . . ?
S7A C5 H5BC 110.9 . . ?
S7A C5 H5BD 110.9 . . ?
H5AA C5 H5AB 107.6 . . ?
H5BC C5 H5BD 108.9 . . ?
C6 C5 S7 114.6(4) . . ?
C6 C5 S7A 104.4(7) . . ?
C6 C5 H5AA 108.6 . . ?
C6 C5 H5AB 108.6 . . ?
C6 C5 H5BC 110.9 . . ?
C6 C5 H5BD 110.9 . . ?
F7 C6 C5 110.4(7) . . ?
F8 C6 F7 111.7(8) . . ?
F8 C6 F9 106.1(7) . . ?
F8 C6 C5 113.2(7) . . ?
F9 C6 F7 102.3(6) . . ?
F9 C6 C5 112.5(6) . . ?
S8 C7 H7AA 109.4 . . ?
S8 C7 H7AB 109.4 . . ?
S8A C7 H7BC 109.8 . . ?
S8A C7 H7BD 109.8 . . ?
H7AA C7 H7AB 108.0 . . ?
H7BC C7 H7BD 108.3 . . ?
C8 C7 S8 111.3(4) . . ?
C8 C7 S8A 109.3(6) . . ?
C8 C7 H7AA 109.4 . . ?
C8 C7 H7AB 109.4 . . ?
C8 C7 H7BC 109.8 . . ?
C8 C7 H7BD 109.8 . . ?
F10 C8 F11 106.2(5) . . ?
F10 C8 C7 112.7(5) . . ?
F11 C8 C7 111.4(5) . . ?
F12 C8 F10 105.7(5) . . ?
F12 C8 F11 106.3(5) . . ?
F12 C8 C7 113.9(5) . . ?
C17 O1 C20 103.6(5) . . ?
O1 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
O1 C17 C18 108.0(6) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 H18A 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 C17 103.6(6) . . ?
C19 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
C18 C19 C20 102.3(5) . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
O1 C20 C19 104.3(6) . . ?
O1 C20 H20A 110.9 . . ?
O1 C20 H20B 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C9 N1 C11 112.1(5) . . ?
C9 N1 C12 102.6(9) . . ?
C10 N1 C9 121.2(8) . . ?
C10 N1 C11 111.9(5) . . ?
C10 N1 C12 100.5(9) . . ?
C11 N1 C12 106.1(6) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N2 C14 108.5(5) . . ?
C13 N2 C15 111.5(4) . . ?
C13 N2 C16 110.4(5) . . ?
C15 N2 C14 108.5(5) . . ?
C16 N2 C14 106.8(5) . . ?
C16 N2 C15 111.1(5) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S5 C1 C2 -70.8(5) . . . . ?
Fe1A S5A C1A C2A -179(3) . . . . ?
Fe2 S6 C3 C4 171.6(4) . . . . ?
Fe3 S7 C5 S7A 71(4) . . . . ?
Fe3 S7 C5 C6 94.5(5) . . . . ?
Fe3A S7A C5 S7 -100(4) . . . . ?
Fe3A S7A C5 C6 101.4(8) . . . . ?
Fe4 S8 C7 S8A -126(12) . . . . ?
Fe4 S8 C7 C8 -172.0(4) . . . . ?
S5 C1 C2 F1 -173.8(4) . . . . ?
S5 C1 C2 F2 67.5(6) . . . . ?
S5 C1 C2 F3 -52.4(7) . . . . ?
S5A C1A C2A F1A 178(3) . . . . ?
S5A C1A C2A F2A -68(3) . . . . ?
S5A C1A C2A F3A 59(4) . . . . ?
S6 C3 C4 F4 179.2(4) . . . . ?
S6 C3 C4 F5 -59.6(6) . . . . ?
S6 C3 C4 F6 61.0(6) . . . . ?
S7 C5 C6 F7 63.5(8) . . . . ?
S7 C5 C6 F8 -62.6(8) . . . . ?
S7 C5 C6 F9 177.1(5) . . . . ?
S7A C5 C6 F7 68.0(10) . . . . ?
S7A C5 C6 F8 -58.1(10) . . . . ?
S7A C5 C6 F9 -178.4(9) . . . . ?
S8 C7 C8 F10 -57.7(6) . . . . ?
S8 C7 C8 F11 -177.1(4) . . . . ?
S8 C7 C8 F12 62.7(6) . . . . ?
S8A C7 C8 F10 -60.0(8) . . . . ?
S8A C7 C8 F11 -179.4(7) . . . . ?
S8A C7 C8 F12 60.4(8) . . . . ?
F2A F8 C6 F7 68(3) 4_566 . . . ?
F2A F8 C6 F9 -42(3) 4_566 . . . ?
F2A F8 C6 C5 -166(3) 4_566 . . . ?
F8 F2A C2A F1A -29(10) 4_565 . . . ?
F8 F2A C2A F3A 103(8) 4_565 . . . ?
F8 F2A C2A C1A -139(7) 4_565 . . . ?
O1 C17 C18 C19 -14.9(8) . . . . ?
C17 O1 C20 C19 -43.8(7) . . . . ?
C17 C18 C19 C20 -11.2(7) . . . . ?
C18 C19 C20 O1 33.5(7) . . . . ?
C20 O1 C17 C18 36.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
