# 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 
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data_JR171125-Fe2Et3Br
_database_code_depnum_ccdc_archive 'CCDC 1848780'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H15 Br Fe2 O5 S3'
_chemical_formula_sum            'C11 H15 Br Fe2 O5 S3'
_chemical_formula_weight         515.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C O S H Br'
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'
Br Br -0.2901 2.4595 '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'
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                   16.0887(12)
_cell_length_b                   15.4561(7)
_cell_length_c                   16.3446(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.111(8)
_cell_angle_gamma                90
_cell_volume                     3863.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2330
_cell_measurement_theta_min      2.9200
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_unetI/netI     0.1955
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33263
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  23.00   1.00  120.00    --  -15.58 -99.00 120.00   47
  2  ω    -24.00   3.00   1.00  120.00    --  -15.58 -99.00-150.00   27
  3  ω     23.00  87.00   1.00  120.00    --   15.89  19.00-120.00   64
  4  ω    -22.00  55.00   1.00  120.00    --   15.89 -99.00 -60.00   77
  5  ω    -50.00  33.00   1.00  120.00    --   15.89 -57.00 -30.00   83
  6  ω     17.00  43.00   1.00  120.00    --   15.89  57.00-180.00   26
  7  ω     55.00  82.00   1.00  120.00    --   15.89  19.00 -90.00   27
  8  ω     -3.00  85.00   1.00  120.00    --   15.89  38.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0440691000
_diffrn_orient_matrix_UB_12      0.0104306000
_diffrn_orient_matrix_UB_13      -0.0041786000
_diffrn_orient_matrix_UB_21      -0.0071864000
_diffrn_orient_matrix_UB_22      0.0113798000
_diffrn_orient_matrix_UB_23      -0.0436837000
_diffrn_orient_matrix_UB_31      -0.0125233000
_diffrn_orient_matrix_UB_32      -0.0432300000
_diffrn_orient_matrix_UB_33      -0.0125252000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3112
_reflns_number_total             7999
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-O7
 0.99 with sigma of 0.01
 C13-C14
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,
 H19B), C21(H21A,H21B)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.30921(9) 0.65268(9) 0.35201(11) 0.0884(5) Uani 1 1 d . . . . .
Br2 Br 0.12473(12) 0.24493(9) 0.37080(12) 0.1017(6) Uani 1 1 d . . . . .
C1 C 0.5017(8) 0.6736(8) 0.4216(9) 0.072(4) Uani 1 1 d . . . . .
C2 C 0.4439(9) 0.5157(10) 0.3876(8) 0.073(4) Uani 1 1 d . . . . .
C3 C 0.5823(9) 0.6895(9) 0.1540(8) 0.067(4) Uani 1 1 d . . . . .
C4 C 0.4152(8) 0.6512(7) 0.0593(10) 0.071(4) Uani 1 1 d . . . . .
C5 C 0.5262(8) 0.5242(9) 0.1182(9) 0.075(4) Uani 1 1 d . . . . .
C6 C 0.0878(8) 0.0769(8) 0.4400(10) 0.055(4) Uani 1 1 d . . . . .
C8 C -0.1557(8) -0.0255(7) 0.1745(8) 0.056(3) Uani 1 1 d . . . . .
C9 C -0.1221(8) 0.1031(8) 0.0839(8) 0.058(3) Uani 1 1 d . . . . .
C10 C -0.0359(8) -0.0422(7) 0.0945(8) 0.058(3) Uani 1 1 d . . . . .
C11 C 0.6641(7) 0.6292(8) 0.3497(8) 0.071(4) Uani 1 1 d . . . . .
H11A H 0.704034 0.627255 0.315845 0.085 Uiso 1 1 calc R . . . .
H11B H 0.648183 0.689184 0.354167 0.085 Uiso 1 1 calc R . . . .
C12 C 0.7086(9) 0.5938(10) 0.4381(8) 0.098(5) Uani 1 1 d . . . . .
H12A H 0.676356 0.610249 0.476091 0.147 Uiso 1 1 calc GR . . . .
H12B H 0.766917 0.616605 0.459250 0.147 Uiso 1 1 calc GR . . . .
H12C H 0.711115 0.531827 0.435323 0.147 Uiso 1 1 calc GR . . . .
C13 C 0.3528(8) 0.7692(7) 0.1855(10) 0.087(5) Uani 1 1 d D U . . .
H13A H 0.346199 0.766020 0.124503 0.104 Uiso 1 1 calc R . . . .
H13B H 0.309761 0.730390 0.195883 0.104 Uiso 1 1 calc R . . . .
C15 C 0.3840(8) 0.4377(6) 0.1932(7) 0.061(3) Uani 1 1 d . . . . .
H15A H 0.444904 0.420293 0.209242 0.074 Uiso 1 1 calc R . . . .
H15B H 0.359001 0.413674 0.235113 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3362(10) 0.4021(8) 0.1055(10) 0.102(5) Uani 1 1 d . . . . .
H16A H 0.283050 0.434063 0.081108 0.152 Uiso 1 1 calc GR . . . .
H16B H 0.322480 0.342262 0.110569 0.152 Uiso 1 1 calc GR . . . .
H16C H 0.372416 0.407220 0.068896 0.152 Uiso 1 1 calc GR . . . .
C17 C -0.1239(8) 0.0943(7) 0.3388(8) 0.059(3) Uani 1 1 d . . . . .
H17A H -0.184325 0.085713 0.304079 0.071 Uiso 1 1 calc R . . . .
H17B H -0.100732 0.039293 0.364492 0.071 Uiso 1 1 calc R . . . .
C18 C -0.1190(8) 0.1614(8) 0.4099(9) 0.080(4) Uani 1 1 d . . . . .
H18A H -0.058946 0.170616 0.443067 0.120 Uiso 1 1 calc GR . . . .
H18B H -0.150732 0.140414 0.446755 0.120 Uiso 1 1 calc GR . . . .
H18C H -0.144145 0.214976 0.384040 0.120 Uiso 1 1 calc GR . . . .
C19 C 0.0994(7) -0.1121(7) 0.2629(8) 0.066(4) Uani 1 1 d . . . . .
H19A H 0.066868 -0.157395 0.225454 0.079 Uiso 1 1 calc R . . . .
H19B H 0.134038 -0.081720 0.232863 0.079 Uiso 1 1 calc R . . . .
C20 C 0.1594(8) -0.1517(7) 0.3452(9) 0.083(5) Uani 1 1 d . . . . .
H20A H 0.191395 -0.106693 0.382201 0.124 Uiso 1 1 calc GR . . . .
H20B H 0.199631 -0.190616 0.331412 0.124 Uiso 1 1 calc GR . . . .
H20C H 0.125070 -0.182965 0.374026 0.124 Uiso 1 1 calc GR . . . .
C21 C 0.0513(8) 0.2147(6) 0.1436(8) 0.061(3) Uani 1 1 d . . . . .
H21A H 0.013464 0.214936 0.084361 0.074 Uiso 1 1 calc R . . . .
H21B H 0.021967 0.245883 0.178153 0.074 Uiso 1 1 calc R . . . .
C22 C 0.1370(9) 0.2595(7) 0.1492(9) 0.083(4) Uani 1 1 d . . . . .
H22A H 0.174301 0.259392 0.207819 0.124 Uiso 1 1 calc GR . . . .
H22B H 0.125458 0.318145 0.129435 0.124 Uiso 1 1 calc GR . . . .
H22C H 0.165264 0.229419 0.113814 0.124 Uiso 1 1 calc GR . . . .
Fe1 Fe 0.44697(10) 0.61139(9) 0.32917(11) 0.0520(5) Uani 1 1 d . . . . .
Fe2 Fe 0.49266(10) 0.61941(10) 0.16157(11) 0.0549(5) Uani 1 1 d . . . . .
Fe3 Fe 0.08428(10) 0.09489(8) 0.32796(10) 0.0464(5) Uani 1 1 d . . . . .
Fe4 Fe -0.06056(10) 0.03234(8) 0.16744(10) 0.0447(4) Uani 1 1 d . . . . .
O1 O 0.5330(7) 0.7186(6) 0.4778(7) 0.100(3) Uani 1 1 d . . . . .
O2 O 0.4379(8) 0.4530(7) 0.4191(7) 0.108(4) Uani 1 1 d . . . . .
O3 O 0.6365(6) 0.7337(7) 0.1556(7) 0.095(3) Uani 1 1 d . . . . .
O4 O 0.3621(6) 0.6687(6) -0.0025(6) 0.091(3) Uani 1 1 d . . . . .
O5 O 0.5486(7) 0.4655(7) 0.0931(7) 0.106(4) Uani 1 1 d . . . . .
O6 O 0.0901(7) 0.0618(6) 0.4995(7) 0.082(3) Uani 1 1 d . . . . .
O7 O 0.2570(4) 0.0549(5) 0.3598(6) 0.039(2) Uani 1 1 d D . . . .
O8 O -0.2131(6) -0.0616(5) 0.1839(6) 0.074(3) Uani 1 1 d . . . . .
O9 O -0.1591(6) 0.1473(6) 0.0287(6) 0.083(3) Uani 1 1 d . . . . .
O10 O -0.0172(7) -0.0875(5) 0.0490(6) 0.086(3) Uani 1 1 d . . . . .
S1 S 0.56620(19) 0.56670(17) 0.2959(2) 0.0526(8) Uani 1 1 d . . . . .
S2 S 0.45765(19) 0.72830(17) 0.2423(2) 0.0588(9) Uani 1 1 d . . . . .
S3 S 0.37745(18) 0.55447(16) 0.1950(2) 0.0508(8) Uani 1 1 d . . . . .
S4 S -0.06108(17) 0.13304(15) 0.27218(18) 0.0448(7) Uani 1 1 d . . . . .
S5 S 0.02522(18) -0.03828(15) 0.28806(19) 0.0481(7) Uani 1 1 d . . . . .
S6 S 0.07172(19) 0.10262(16) 0.18216(19) 0.0505(8) Uani 1 1 d . . . . .
C14 C 0.3315(12) 0.8517(10) 0.2026(17) 0.237(13) Uani 1 1 d D U . . .
H14A H 0.370030 0.869922 0.257424 0.356 Uiso 1 1 calc GR . . . .
H14B H 0.272212 0.852833 0.203761 0.356 Uiso 1 1 calc GR . . . .
H14C H 0.337332 0.890133 0.158546 0.356 Uiso 1 1 calc GR . . . .
C7 C 0.2012(7) 0.0687(7) 0.3548(8) 0.058(4) Uani 1 1 d 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
Br1 Fe1 2.444(2) . ?
Br2 Fe3 2.4513(19) . ?
C1 Fe1 1.777(13) . ?
C1 O1 1.137(13) . ?
C2 Fe1 1.769(16) . ?
C2 O2 1.115(14) . ?
C3 Fe2 1.839(15) . ?
C3 O3 1.100(13) . ?
C4 Fe2 1.815(14) . ?
C4 O4 1.135(13) . ?
C5 Fe2 1.788(14) . ?
C5 O5 1.101(13) . ?
C6 Fe3 1.836(15) . ?
C6 O6 0.988(14) . ?
C8 Fe4 1.807(14) . ?
C8 O8 1.130(13) . ?
C9 Fe4 1.789(13) . ?
C9 O9 1.141(12) . ?
C10 Fe4 1.788(13) . ?
C10 O10 1.129(13) . ?
C11 C12 1.502(15) . ?
C11 S1 1.824(12) . ?
C13 S2 1.771(12) . ?
C13 C14 1.372(15) . ?
C15 C16 1.504(16) . ?
C15 S3 1.809(10) . ?
C17 C18 1.541(15) . ?
C17 S4 1.803(11) . ?
C19 C20 1.520(15) . ?
C19 S5 1.789(11) . ?
C21 C22 1.519(16) . ?
C21 S6 1.838(9) . ?
Fe1 S1 2.259(3) . ?
Fe1 S2 2.337(3) . ?
Fe1 S3 2.305(3) . ?
Fe2 S1 2.295(3) . ?
Fe2 S2 2.314(4) . ?
Fe2 S3 2.317(3) . ?
Fe3 S4 2.307(3) . ?
Fe3 S5 2.276(3) . ?
Fe3 S6 2.331(3) . ?
Fe3 C7 1.839(11) . ?
Fe4 S4 2.316(3) . ?
Fe4 S5 2.300(3) . ?
Fe4 S6 2.334(3) . ?
O7 C7 0.900(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 174.8(12) . . ?
O2 C2 Fe1 175.0(13) . . ?
O3 C3 Fe2 174.5(13) . . ?
O4 C4 Fe2 174.9(13) . . ?
O5 C5 Fe2 178.3(14) . . ?
O6 C6 Fe3 175.0(14) . . ?
O8 C8 Fe4 176.0(11) . . ?
O9 C9 Fe4 177.1(12) . . ?
O10 C10 Fe4 177.2(12) . . ?
C12 C11 S1 110.7(9) . . ?
C14 C13 S2 118.8(11) . . ?
C16 C15 S3 111.4(8) . . ?
C18 C17 S4 108.9(8) . . ?
C20 C19 S5 109.8(9) . . ?
C22 C21 S6 110.3(8) . . ?
C1 Fe1 Br1 87.8(4) . . ?
C1 Fe1 S1 97.9(4) . . ?
C1 Fe1 S2 89.3(4) . . ?
C1 Fe1 S3 169.0(4) . . ?
C2 Fe1 Br1 87.5(5) . . ?
C2 Fe1 C1 94.8(6) . . ?
C2 Fe1 S1 92.5(5) . . ?
C2 Fe1 S2 173.6(5) . . ?
C2 Fe1 S3 96.2(4) . . ?
S1 Fe1 Br1 174.29(11) . . ?
S1 Fe1 S2 82.05(12) . . ?
S1 Fe1 S3 81.44(12) . . ?
S2 Fe1 Br1 97.60(10) . . ?
S3 Fe1 Br1 92.88(10) . . ?
S3 Fe1 S2 79.77(12) . . ?
C3 Fe2 S1 95.3(4) . . ?
C3 Fe2 S2 86.9(4) . . ?
C3 Fe2 S3 166.6(4) . . ?
C4 Fe2 C3 96.1(5) . . ?
C4 Fe2 S1 168.3(4) . . ?
C4 Fe2 S2 96.3(4) . . ?
C4 Fe2 S3 87.9(4) . . ?
C5 Fe2 C3 96.8(6) . . ?
C5 Fe2 C4 93.6(6) . . ?
C5 Fe2 S1 87.6(4) . . ?
C5 Fe2 S2 169.0(5) . . ?
C5 Fe2 S3 95.7(5) . . ?
S1 Fe2 S2 81.79(12) . . ?
S1 Fe2 S3 80.40(12) . . ?
S2 Fe2 S3 80.00(12) . . ?
C6 Fe3 Br2 86.3(4) . . ?
C6 Fe3 S4 98.4(4) . . ?
C6 Fe3 S5 91.7(4) . . ?
C6 Fe3 S6 173.5(4) . . ?
C6 Fe3 C7 91.0(6) . . ?
S4 Fe3 Br2 91.01(9) . . ?
S4 Fe3 S6 80.09(11) . . ?
S5 Fe3 Br2 170.98(11) . . ?
S5 Fe3 S4 80.58(10) . . ?
S5 Fe3 S6 81.82(11) . . ?
S6 Fe3 Br2 100.05(9) . . ?
C7 Fe3 Br2 88.8(4) . . ?
C7 Fe3 S4 170.6(4) . . ?
C7 Fe3 S5 100.0(4) . . ?
C7 Fe3 S6 90.7(4) . . ?
C8 Fe4 S4 95.0(4) . . ?
C8 Fe4 S5 90.3(3) . . ?
C8 Fe4 S6 170.7(4) . . ?
C9 Fe4 C8 94.1(5) . . ?
C9 Fe4 S4 91.4(4) . . ?
C9 Fe4 S5 170.6(4) . . ?
C9 Fe4 S6 93.7(4) . . ?
C10 Fe4 C8 95.2(5) . . ?
C10 Fe4 C9 94.0(5) . . ?
C10 Fe4 S4 168.0(4) . . ?
C10 Fe4 S5 93.9(4) . . ?
C10 Fe4 S6 89.1(4) . . ?
S4 Fe4 S6 79.85(11) . . ?
S5 Fe4 S4 79.88(10) . . ?
S5 Fe4 S6 81.23(11) . . ?
C11 S1 Fe1 113.1(5) . . ?
C11 S1 Fe2 112.6(4) . . ?
Fe1 S1 Fe2 84.15(11) . . ?
C13 S2 Fe1 110.9(5) . . ?
C13 S2 Fe2 108.8(5) . . ?
Fe2 S2 Fe1 82.01(10) . . ?
C15 S3 Fe1 112.5(4) . . ?
C15 S3 Fe2 111.9(5) . . ?
Fe1 S3 Fe2 82.63(11) . . ?
C17 S4 Fe3 111.5(4) . . ?
C17 S4 Fe4 110.8(4) . . ?
Fe3 S4 Fe4 83.35(10) . . ?
C19 S5 Fe3 113.2(4) . . ?
C19 S5 Fe4 111.8(4) . . ?
Fe3 S5 Fe4 84.39(10) . . ?
C21 S6 Fe3 110.4(4) . . ?
C21 S6 Fe4 110.1(4) . . ?
Fe3 S6 Fe4 82.41(11) . . ?
O7 C7 Fe3 171.9(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.780
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1848783'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H30 Fe3 O6 S6, I3'
_chemical_formula_sum            'C18 H30 Fe3 I3 O6 S6'
_chemical_formula_weight         1083.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Fe S I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7252(4)
_cell_length_b                   20.1697(6)
_cell_length_c                   17.0870(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.031(4)
_cell_angle_gamma                90
_cell_volume                     3552.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0000
_cell_measurement_theta_min      3.3000
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31586
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.796
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   35.00    --  -15.74 -99.00  30.00   47
  2  ω    -25.00   0.00   1.00   35.00    --  -15.74 -99.00 120.00   25
  3  ω    -49.00 -23.00   1.00   35.00    --   15.89 -77.00  90.00   26
  4  ω    -18.00  55.00   1.00   35.00    --   15.89 -99.00-150.00   73
  5  ω     36.00  87.00   1.00   35.00    --   15.89 178.00-180.00   51
  6  ω    -48.00  32.00   1.00   35.00    --   15.89 -57.00-120.00   80
  7  ω     15.00  41.00   1.00   35.00    --   15.89 -77.00  90.00   26
  8  ω     12.00  84.00   1.00   35.00    --   15.89  38.00   0.00   72
  9  ω     53.00  85.00   1.00   35.00    --   15.89  38.00  30.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057517000
_diffrn_orient_matrix_UB_12      0.0329205000
_diffrn_orient_matrix_UB_13      -0.0151722000
_diffrn_orient_matrix_UB_21      0.0614595000
_diffrn_orient_matrix_UB_22      -0.0028512000
_diffrn_orient_matrix_UB_23      -0.0077068000
_diffrn_orient_matrix_UB_31      -0.0304467000
_diffrn_orient_matrix_UB_32      -0.0120357000
_diffrn_orient_matrix_UB_33      -0.0396888000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5447
_reflns_number_total             7361
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.357
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.072
_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)+(0.0323P)²+7.3673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B),
 C17(H17A,H17B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.5288(5) 0.0376(3) 0.1029(3) 0.0481(13) Uani 1 1 d . . . . .
C2 C 0.4718(6) 0.1472(3) 0.1708(3) 0.0541(14) Uani 1 1 d . . . . .
C3 C 0.5639(5) 0.1563(3) 0.0437(3) 0.0482(13) Uani 1 1 d . . . . .
C4 C 1.2233(5) 0.1899(3) 0.4129(3) 0.0440(12) Uani 1 1 d . . . . .
C5 C 1.2835(5) 0.0863(3) 0.3321(3) 0.0479(13) Uani 1 1 d . . . . .
C6 C 1.1900(5) 0.0684(3) 0.4576(3) 0.0456(12) Uani 1 1 d . . . . .
C7 C 0.6862(6) 0.2429(3) 0.2775(3) 0.0577(16) Uani 1 1 d . . . . .
H7A H 0.639306 0.210966 0.301037 0.069 Uiso 1 1 calc R . . . .
H7B H 0.760287 0.258096 0.320419 0.069 Uiso 1 1 calc R . . . .
C8 C 0.6004(9) 0.3000(4) 0.2455(4) 0.101(3) Uani 1 1 d . . . . .
H8A H 0.524285 0.284742 0.205386 0.152 Uiso 1 1 calc GR . . . .
H8B H 0.645803 0.331247 0.220985 0.152 Uiso 1 1 calc GR . . . .
H8C H 0.575549 0.321030 0.289280 0.152 Uiso 1 1 calc GR . . . .
C9 C 0.7016(5) -0.0204(2) 0.2672(3) 0.0488(13) Uani 1 1 d . . . . .
H9A H 0.710555 -0.033721 0.214527 0.059 Uiso 1 1 calc R . . . .
H9B H 0.777827 -0.035497 0.308498 0.059 Uiso 1 1 calc R . . . .
C10 C 0.5825(6) -0.0529(3) 0.2810(4) 0.074(2) Uani 1 1 d . . . . .
H10A H 0.507331 -0.039962 0.238574 0.111 Uiso 1 1 calc GR . . . .
H10B H 0.572473 -0.039256 0.332765 0.111 Uiso 1 1 calc GR . . . .
H10C H 0.592090 -0.100227 0.280510 0.111 Uiso 1 1 calc GR . . . .
C11 C 0.8606(5) 0.1225(3) 0.0525(3) 0.0414(12) Uani 1 1 d . . . . .
H11A H 0.832896 0.168080 0.054706 0.050 Uiso 1 1 calc R . . . .
H11B H 0.954691 0.121894 0.068912 0.050 Uiso 1 1 calc R . . . .
C12 C 0.8125(6) 0.0978(3) -0.0337(3) 0.0564(15) Uani 1 1 d . . . . .
H12A H 0.849050 0.124285 -0.068490 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.719653 0.100827 -0.051460 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.838283 0.052394 -0.036096 0.085 Uiso 1 1 calc GR . . . .
C13 C 1.0678(6) -0.0080(3) 0.2218(3) 0.0479(13) Uani 1 1 d . . . . .
H13A H 0.994282 -0.025098 0.179906 0.057 Uiso 1 1 calc R . . . .
H13B H 1.109273 0.025807 0.197327 0.057 Uiso 1 1 calc R . . . .
C14 C 1.1628(7) -0.0635(3) 0.2531(4) 0.0668(18) Uani 1 1 d . . . . .
H14A H 1.196139 -0.079417 0.209883 0.100 Uiso 1 1 calc GR . . . .
H14B H 1.119612 -0.099071 0.272432 0.100 Uiso 1 1 calc GR . . . .
H14C H 1.233045 -0.047460 0.296895 0.100 Uiso 1 1 calc GR . . . .
C15 C 0.9001(6) 0.1077(3) 0.4535(3) 0.0489(13) Uani 1 1 d . . . . .
H15A H 0.806204 0.108964 0.440581 0.059 Uiso 1 1 calc R . . . .
H15B H 0.926060 0.061987 0.449962 0.059 Uiso 1 1 calc R . . . .
C16 C 0.9576(7) 0.1328(4) 0.5394(3) 0.0682(18) Uani 1 1 d . . . . .
H16A H 0.929754 0.177567 0.543532 0.102 Uiso 1 1 calc GR . . . .
H16B H 1.050519 0.131439 0.552430 0.102 Uiso 1 1 calc GR . . . .
H16C H 0.928868 0.105208 0.576871 0.102 Uiso 1 1 calc GR . . . .
C17 C 1.0546(6) 0.2515(2) 0.2418(4) 0.0535(14) Uani 1 1 d . . . . .
H17A H 0.986953 0.268066 0.195837 0.064 Uiso 1 1 calc R . . . .
H17B H 1.031919 0.263458 0.291145 0.064 Uiso 1 1 calc R . . . .
C18 C 1.1817(7) 0.2839(3) 0.2425(4) 0.0700(19) Uani 1 1 d . . . . .
H18A H 1.204823 0.271954 0.193931 0.105 Uiso 1 1 calc GR . . . .
H18B H 1.248122 0.269229 0.289327 0.105 Uiso 1 1 calc GR . . . .
H18C H 1.172889 0.331202 0.244567 0.105 Uiso 1 1 calc GR . . . .
Fe1 Fe 0.60946(7) 0.11432(3) 0.14123(4) 0.03530(17) Uani 1 1 d . . . . .
Fe2 Fe 0.87678(6) 0.11541(3) 0.25177(4) 0.02663(14) Uani 1 1 d . . . . .
Fe3 Fe 1.14492(6) 0.11558(3) 0.36346(4) 0.03192(16) Uani 1 1 d . . . . .
I1 I 0.06152(5) 0.38219(3) 1.02287(3) 0.07882(16) Uani 1 1 d . . . . .
I2 I 0.12978(4) 0.24505(2) 0.99685(2) 0.05894(13) Uani 1 1 d . . . . .
I3 I 0.19754(5) 0.10831(3) 0.97204(4) 0.08757(18) Uani 1 1 d . . . . .
O1 O 0.4821(5) -0.0112(2) 0.0808(3) 0.0759(13) Uani 1 1 d . . . . .
O2 O 0.3877(5) 0.1674(3) 0.1904(3) 0.0891(16) Uani 1 1 d . . . . .
O3 O 0.5376(4) 0.1835(2) -0.0157(3) 0.0749(13) Uani 1 1 d . . . . .
O4 O 1.2671(4) 0.2362(2) 0.4453(3) 0.0710(12) Uani 1 1 d . . . . .
O5 O 1.3670(4) 0.0685(3) 0.3105(3) 0.0807(14) Uani 1 1 d . . . . .
O6 O 1.2171(4) 0.0386(2) 0.5148(2) 0.0699(12) Uani 1 1 d . . . . .
S1 S 0.74371(12) 0.20219(6) 0.19836(7) 0.0371(3) Uani 1 1 d . . . . .
S2 S 0.69301(12) 0.06997(6) 0.27101(7) 0.0360(3) Uani 1 1 d . . . . .
S3 S 0.80119(11) 0.07281(6) 0.12396(6) 0.0320(3) Uani 1 1 d . . . . .
S4 S 1.01057(12) 0.02896(5) 0.30257(7) 0.0337(3) Uani 1 1 d . . . . .
S5 S 0.95259(12) 0.15704(6) 0.38013(7) 0.0341(3) Uani 1 1 d . . . . .
S6 S 1.06194(12) 0.16150(6) 0.23512(7) 0.0339(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 Fe1 1.805(6) . ?
C1 O1 1.122(6) . ?
C2 Fe1 1.813(6) . ?
C2 O2 1.122(6) . ?
C3 Fe1 1.812(6) . ?
C3 O3 1.120(6) . ?
C4 Fe3 1.810(6) . ?
C4 O4 1.120(6) . ?
C5 Fe3 1.813(6) . ?
C5 O5 1.118(6) . ?
C6 Fe3 1.817(6) . ?
C6 O6 1.115(6) . ?
C7 C8 1.482(8) . ?
C7 S1 1.828(5) . ?
C9 C10 1.511(7) . ?
C9 S2 1.826(5) . ?
C11 C12 1.504(7) . ?
C11 S3 1.825(4) . ?
C13 C14 1.509(7) . ?
C13 S4 1.818(5) . ?
C15 C16 1.514(7) . ?
C15 S5 1.808(5) . ?
C17 C18 1.509(8) . ?
C17 S6 1.822(5) . ?
Fe1 Fe2 2.9660(9) . ?
Fe1 S1 2.3219(14) . ?
Fe1 S2 2.3287(13) . ?
Fe1 S3 2.3134(13) . ?
Fe2 S1 2.2834(13) . ?
Fe2 S2 2.2783(13) . ?
Fe2 S3 2.2775(12) . ?
Fe2 S4 2.2727(13) . ?
Fe2 S5 2.2786(13) . ?
Fe2 S6 2.2805(13) . ?
Fe3 S4 2.3201(13) . ?
Fe3 S5 2.3152(13) . ?
Fe3 S6 2.3196(13) . ?
I1 I2 2.9265(6) . ?
I2 I3 2.9129(7) . ?

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
O1 C1 Fe1 177.6(5) . . ?
O2 C2 Fe1 178.8(5) . . ?
O3 C3 Fe1 178.3(6) . . ?
O4 C4 Fe3 176.6(5) . . ?
O5 C5 Fe3 178.1(5) . . ?
O6 C6 Fe3 179.0(5) . . ?
C8 C7 S1 112.2(4) . . ?
C10 C9 S2 112.0(4) . . ?
C12 C11 S3 112.6(4) . . ?
C14 C13 S4 111.8(4) . . ?
C16 C15 S5 111.6(4) . . ?
C18 C17 S6 112.2(5) . . ?
C1 Fe1 C2 93.9(3) . . ?
C1 Fe1 C3 95.0(2) . . ?
C1 Fe1 Fe2 121.32(17) . . ?
C1 Fe1 S1 170.51(18) . . ?
C1 Fe1 S2 92.08(17) . . ?
C1 Fe1 S3 89.87(18) . . ?
C2 Fe1 C3 93.0(2) . . ?
C2 Fe1 Fe2 122.57(18) . . ?
C2 Fe1 S1 93.6(2) . . ?
C2 Fe1 S2 90.22(18) . . ?
C2 Fe1 S3 171.46(18) . . ?
C3 Fe1 Fe2 123.37(17) . . ?
C3 Fe1 S1 90.48(18) . . ?
C3 Fe1 S2 172.06(18) . . ?
C3 Fe1 S3 94.33(17) . . ?
S1 Fe1 Fe2 49.34(3) . . ?
S1 Fe1 S2 82.06(5) . . ?
S2 Fe1 Fe2 49.18(3) . . ?
S3 Fe1 Fe2 49.23(3) . . ?
S3 Fe1 S1 81.95(5) . . ?
S3 Fe1 S2 81.99(4) . . ?
S1 Fe2 Fe1 50.48(4) . . ?
S2 Fe2 Fe1 50.67(3) . . ?
S2 Fe2 S1 84.02(5) . . ?
S2 Fe2 S5 95.87(5) . . ?
S2 Fe2 S6 178.88(5) . . ?
S3 Fe2 Fe1 50.28(3) . . ?
S3 Fe2 S1 83.58(5) . . ?
S3 Fe2 S2 83.89(5) . . ?
S3 Fe2 S5 179.46(5) . . ?
S3 Fe2 S6 97.23(5) . . ?
S4 Fe2 Fe1 129.41(4) . . ?
S4 Fe2 S1 178.83(5) . . ?
S4 Fe2 S2 96.68(5) . . ?
S4 Fe2 S3 95.56(5) . . ?
S4 Fe2 S5 83.99(5) . . ?
S4 Fe2 S6 83.15(5) . . ?
S5 Fe2 Fe1 129.86(4) . . ?
S5 Fe2 S1 96.87(5) . . ?
S5 Fe2 S6 83.01(5) . . ?
S6 Fe2 Fe1 130.21(4) . . ?
S6 Fe2 S1 96.17(5) . . ?
C4 Fe3 C5 95.4(2) . . ?
C4 Fe3 C6 92.6(2) . . ?
C4 Fe3 S4 169.73(17) . . ?
C4 Fe3 S5 87.60(16) . . ?
C4 Fe3 S6 96.76(17) . . ?
C5 Fe3 C6 93.0(2) . . ?
C5 Fe3 S4 94.61(18) . . ?
C5 Fe3 S5 170.16(18) . . ?
C5 Fe3 S6 88.98(18) . . ?
C6 Fe3 S4 89.01(17) . . ?
C6 Fe3 S5 96.24(17) . . ?
C6 Fe3 S6 170.21(17) . . ?
S5 Fe3 S4 82.13(5) . . ?
S5 Fe3 S6 81.36(5) . . ?
S6 Fe3 S4 81.27(4) . . ?
I3 I2 I1 179.61(2) . . ?
C7 S1 Fe1 110.9(2) . . ?
C7 S1 Fe2 110.46(19) . . ?
Fe2 S1 Fe1 80.18(4) . . ?
C9 S2 Fe1 111.06(18) . . ?
C9 S2 Fe2 110.01(18) . . ?
Fe2 S2 Fe1 80.15(4) . . ?
C11 S3 Fe1 111.93(18) . . ?
C11 S3 Fe2 109.68(16) . . ?
Fe2 S3 Fe1 80.49(4) . . ?
C13 S4 Fe2 109.55(17) . . ?
C13 S4 Fe3 110.6(2) . . ?
Fe2 S4 Fe3 80.90(4) . . ?
C15 S5 Fe2 111.59(18) . . ?
C15 S5 Fe3 110.2(2) . . ?
Fe2 S5 Fe3 80.89(4) . . ?
C17 S6 Fe2 110.1(2) . . ?
C17 S6 Fe3 110.5(2) . . ?
Fe2 S6 Fe3 80.75(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_4Br
_database_code_depnum_ccdc_archive 'CCDC 1848781'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_audit_creation_date             2018-01-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5433)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H21 Br Fe2 O5 S3'
_chemical_formula_sum            'C14 H21 Br Fe2 O5 S3'
_chemical_formula_weight         557.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe, S, C, H, Br, O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6484(3)
_cell_length_b                   14.9685(6)
_cell_length_c                   17.1875(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.389(4)
_cell_angle_gamma                90
_cell_volume                     2201.18(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5910
_cell_measurement_theta_min      3.9310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheets
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11999
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.239
_diffrn_reflns_theta_min         3.934
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 104.00   1.00    7.95    --   36.58  77.00 -30.00   60
  2  ω    -31.00  22.00   1.00    7.95    --   36.58 -77.00-150.00   53
  3  ω     53.00 109.00   1.00    7.95    --   36.58-178.00-120.00   56
  4  ω     20.00  72.00   1.00    7.95    --   36.58 -99.00 -60.00   52
  5  ω     -3.00  71.00   1.00    7.95    --   36.58 -99.00  60.00   74
  6  ω     49.00 106.00   1.00    7.95    --   36.58  38.00 -90.00   57
  7  ω     52.00  91.00   1.00    7.95    --   36.58  57.00  60.00   39
  8  ω     32.00  76.00   1.00    7.95    --   36.58 -99.00-150.00   44
  9  ω    -33.00  38.00   1.00    7.95    --   36.58 -38.00  90.00   71
 10  ω    -32.00  29.00   1.00    7.95    --   36.58 -38.00 -60.00   61
 11  ω     64.00 105.00   1.00   31.81    --  108.00-111.00-120.00   41
 12  ω     40.00 125.00   1.00   31.81    --  108.00 -45.00 -30.00   85
 13  ω    147.00 175.00   1.00   31.81    --  108.00  77.00 -60.00   28
 14  ω     40.00 125.00   1.00   31.81    --  108.00 -45.00-120.00   85
 15  ω     42.00 122.00   1.00   31.81    --  108.00 -45.00 150.00   80
 16  ω    104.00 131.00   1.00   31.81    --  108.00 -77.00  60.00   27
 17  ω     92.00 129.00   1.00   31.81    --  108.00  45.00 120.00   37
 18  ω     57.00  84.00   1.00   31.81    --  108.00 -77.00  60.00   27
 19  ω     47.00 110.00   1.00   31.81    --  108.00 -95.00 -90.00   63
 20  ω    104.00 153.00   1.00   31.81    --  108.00 111.00 -90.00   49
 21  ω     90.00 177.00   1.00   31.81    --  108.00  30.00 -30.00   87
 22  ω     50.00 110.00   1.00   31.81    --  108.00 -95.00   0.00   60
 23  ω     63.00 170.00   1.00   31.81    --  108.00   0.00  90.00  107
 24  ω     47.00 115.00   1.00   31.81    --  108.00-111.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1615966000
_diffrn_orient_matrix_UB_12      -0.0080848000
_diffrn_orient_matrix_UB_13      0.0268670000
_diffrn_orient_matrix_UB_21      0.0498367000
_diffrn_orient_matrix_UB_22      -0.0891963000
_diffrn_orient_matrix_UB_23      0.0410209000
_diffrn_orient_matrix_UB_31      0.0615267000
_diffrn_orient_matrix_UB_32      0.0508613000
_diffrn_orient_matrix_UB_33      0.0761808000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2706
_reflns_number_total             4206
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.590
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.1705
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1700P)²+118.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4141
_refine_ls_wR_factor_ref         0.4658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C8
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C1, O1
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
4. Uiso/Uaniso restraints and constraints
C1 \\sim O1: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B),
 C13(H13A,H13B)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br 0.1929(4) 0.8252(3) 0.6567(2) 0.0898(12) Uani 1 1 d . . . . .
C1 C 0.404(4) 0.8525(18) 0.533(2) 0.063(8) Uani 1 1 d . U . . .
C2 C 0.457(3) 0.961(2) 0.6672(16) 0.045(8) Uani 1 1 d . . . . .
C3 C 0.903(3) 0.7336(17) 0.7815(14) 0.054(6) Uani 1 1 d . . . . .
C4 C 0.842(3) 0.6369(14) 0.6532(14) 0.050(6) Uani 1 1 d . . . . .
C5 C 0.692(3) 0.6091(18) 0.7800(15) 0.060(7) Uani 1 1 d . . . . .
C6 C 0.364(3) 0.6121(15) 0.6663(18) 0.059(7) Uani 1 1 d . . . . .
H6A H 0.3624 0.6319 0.7200 0.071 Uiso 1 1 calc R . . . .
H6B H 0.2610 0.6240 0.6371 0.071 Uiso 1 1 calc R . . . .
C7 C 0.390(5) 0.516(3) 0.667(3) 0.14(2) Uani 1 1 d D . . . .
H7A H 0.3376 0.4896 0.7079 0.170 Uiso 1 1 calc R . . . .
H7B H 0.5009 0.5047 0.6811 0.170 Uiso 1 1 calc R . . . .
C8 C 0.333(6) 0.469(4) 0.590(3) 0.23(4) Uani 1 1 d D . . . .
H8A H 0.3647 0.4075 0.5937 0.341 Uiso 1 1 calc GR . . . .
H8B H 0.3777 0.4975 0.5485 0.341 Uiso 1 1 calc GR . . . .
H8C H 0.2213 0.4725 0.5792 0.341 Uiso 1 1 calc GR . . . .
C9 C 0.653(3) 0.8804(19) 0.8262(14) 0.061(7) Uani 1 1 d . . . . .
H9A H 0.7410 0.8989 0.8006 0.074 Uiso 1 1 calc R . . . .
H9B H 0.5824 0.9307 0.8253 0.074 Uiso 1 1 calc R . . . .
C10 C 0.713(4) 0.856(2) 0.9114(16) 0.080(9) Uani 1 1 d . . . . .
H10A H 0.7729 0.8007 0.9120 0.096 Uiso 1 1 calc R . . . .
H10B H 0.7834 0.9021 0.9344 0.096 Uiso 1 1 calc R . . . .
C11 C 0.591(4) 0.843(3) 0.960(2) 0.107(13) Uani 1 1 d . . . . .
H11A H 0.5489 0.9005 0.9716 0.160 Uiso 1 1 calc GR . . . .
H11B H 0.6339 0.8147 1.0086 0.160 Uiso 1 1 calc GR . . . .
H11C H 0.5093 0.8069 0.9329 0.160 Uiso 1 1 calc GR . . . .
C12 C 0.791(3) 0.8123(17) 0.5478(15) 0.057(6) Uani 1 1 d . . . . .
H12A H 0.8904 0.7813 0.5533 0.068 Uiso 1 1 calc R . . . .
H12B H 0.7130 0.7746 0.5176 0.068 Uiso 1 1 calc R . . . .
C13 C 0.804(4) 0.9016(19) 0.5034(17) 0.074(9) Uani 1 1 d . . . . .
H13A H 0.7012 0.9281 0.4908 0.089 Uiso 1 1 calc R . . . .
H13B H 0.8693 0.9428 0.5373 0.089 Uiso 1 1 calc R . . . .
C14 C 0.873(4) 0.888(3) 0.4288(18) 0.097(12) Uani 1 1 d . . . . .
H14A H 0.9785 0.8667 0.4414 0.146 Uiso 1 1 calc GR . . . .
H14B H 0.8732 0.9438 0.4012 0.146 Uiso 1 1 calc GR . . . .
H14C H 0.8119 0.8451 0.3962 0.146 Uiso 1 1 calc GR . . . .
Fe1 Fe 0.4719(3) 0.8314(2) 0.64283(19) 0.0392(9) Uani 1 1 d . . . . .
Fe2 Fe 0.7288(4) 0.7016(2) 0.71485(19) 0.0402(9) Uani 1 1 d . . . . .
O1 O 0.385(2) 0.8615(13) 0.4824(12) 0.062(5) Uani 1 1 d . U . . .
O2 O 0.466(3) 1.0092(14) 0.6777(13) 0.053(5) Uani 1 1 d . . . . .
O3 O 1.009(2) 0.7563(15) 0.8234(12) 0.080(6) Uani 1 1 d . . . . .
O4 O 0.905(3) 0.5975(13) 0.6151(13) 0.081(6) Uani 1 1 d . . . . .
O5 O 0.660(2) 0.5564(13) 0.8211(11) 0.073(5) Uani 1 1 d . . . . .
S1 S 0.5081(7) 0.6798(4) 0.6234(3) 0.0493(14) Uani 1 1 d . . . . .
S2 S 0.5531(6) 0.7880(4) 0.7715(3) 0.0411(12) Uani 1 1 d . . . . .
S3 S 0.7368(6) 0.8319(4) 0.6443(3) 0.0409(12) 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
Br1 Fe1 2.461(5) . ?
C1 Fe1 1.92(4) . ?
C1 O1 0.87(3) . ?
C2 Fe1 2.00(3) . ?
C2 O2 0.74(3) . ?
C3 Fe2 1.82(2) . ?
C3 O3 1.13(3) . ?
C4 Fe2 1.82(2) . ?
C4 O4 1.08(3) . ?
C5 Fe2 1.84(3) . ?
C5 O5 1.12(3) . ?
C6 C7 1.46(5) . ?
C6 S1 1.84(2) . ?
C7 C8 1.52(2) . ?
C9 C10 1.53(4) . ?
C9 S2 1.82(3) . ?
C10 C11 1.45(5) . ?
C12 C13 1.55(3) . ?
C12 S3 1.81(3) . ?
C13 C14 1.51(4) . ?
Fe1 S1 2.321(6) . ?
Fe1 S2 2.313(6) . ?
Fe1 S3 2.287(6) . ?
Fe2 S1 2.312(6) . ?
Fe2 S2 2.315(6) . ?
Fe2 S3 2.302(6) . ?

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
O1 C1 Fe1 173(3) . . ?
O2 C2 Fe1 170(4) . . ?
O3 C3 Fe2 178(2) . . ?
O4 C4 Fe2 177(3) . . ?
O5 C5 Fe2 175(3) . . ?
C7 C6 S1 116(3) . . ?
C6 C7 C8 115(4) . . ?
C10 C9 S2 112(2) . . ?
C11 C10 C9 114(3) . . ?
C13 C12 S3 111.0(18) . . ?
C14 C13 C12 112(2) . . ?
C1 Fe1 Br1 86.4(9) . . ?
C1 Fe1 C2 91.5(11) . . ?
C1 Fe1 S1 92.7(8) . . ?
C1 Fe1 S2 173.1(8) . . ?
C1 Fe1 S3 100.0(9) . . ?
C2 Fe1 Br1 85.4(7) . . ?
C2 Fe1 S1 175.0(8) . . ?
C2 Fe1 S2 95.4(8) . . ?
C2 Fe1 S3 95.3(8) . . ?
S1 Fe1 Br1 97.6(2) . . ?
S2 Fe1 Br1 93.6(2) . . ?
S2 Fe1 S1 80.5(2) . . ?
S3 Fe1 Br1 173.6(2) . . ?
S3 Fe1 S1 81.3(2) . . ?
S3 Fe1 S2 80.0(2) . . ?
C3 Fe2 C4 92.3(12) . . ?
C3 Fe2 C5 90.9(11) . . ?
C3 Fe2 S1 172.4(8) . . ?
C3 Fe2 S2 97.0(8) . . ?
C3 Fe2 S3 91.4(8) . . ?
C4 Fe2 C5 96.3(11) . . ?
C4 Fe2 S1 89.5(9) . . ?
C4 Fe2 S2 169.3(8) . . ?
C4 Fe2 S3 94.8(7) . . ?
C5 Fe2 S1 96.2(8) . . ?
C5 Fe2 S2 88.9(9) . . ?
C5 Fe2 S3 168.5(9) . . ?
S1 Fe2 S2 80.6(2) . . ?
S3 Fe2 S1 81.2(2) . . ?
S3 Fe2 S2 79.7(2) . . ?
C6 S1 Fe1 111.4(9) . . ?
C6 S1 Fe2 110.2(9) . . ?
Fe2 S1 Fe1 83.1(2) . . ?
C9 S2 Fe1 109.6(8) . . ?
C9 S2 Fe2 110.4(9) . . ?
Fe1 S2 Fe2 83.2(2) . . ?
C12 S3 Fe1 112.4(8) . . ?
C12 S3 Fe2 112.1(8) . . ?
Fe1 S3 Fe2 84.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.544
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1848782'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_audit_creation_date             2017-11-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H30 Br4 Fe4 O6 S6'
_chemical_formula_sum            'C18 H30 Br4 Fe4 O6 S6'
_chemical_formula_weight         1077.78
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9734(12)
_cell_length_b                   11.7281(15)
_cell_length_c                   17.300(2)
_cell_angle_alpha                79.277(11)
_cell_angle_beta                 80.459(11)
_cell_angle_gamma                65.816(12)
_cell_volume                     1804.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.4650
_cell_measurement_theta_min      4.1260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.332
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2420
_diffrn_reflns_av_unetI/netI     0.4302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12142
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.405
_diffrn_reflns_theta_min         4.621
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0802
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1439
_reflns_number_total             6949
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.3573
_refine_ls_R_factor_gt           0.1188
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.3574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C12, C13
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C1, O1
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C18, O6
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C8, C9
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C2, O2
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C4, C5
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C3, O3
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C1 \\sim O1: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C18 \\sim O6: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C8 \\sim C9: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C2 \\sim O2: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C4 \\sim C5: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
C3 \\sim O3: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C13) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.7668(4) 0.2654(4) 0.5268(2) 0.0620(13) Uani 1 1 d . . . . .
Fe2 Fe 0.5000 0.5000 0.5000 0.0578(18) Uani 1 2 d S T P . .
Fe3 Fe 0.1425(5) 0.7387(4) 0.0783(2) 0.0643(14) Uani 1 1 d . . . . .
Fe4 Fe 0.0000 1.0000 0.0000 0.0579(17) Uani 1 2 d S T P . .
Fe5 Fe 0.6594(5) -0.1623(4) 0.7285(2) 0.0691(14) Uani 1 1 d . . . . .
Br4 Br 0.9120(4) -0.2103(4) 0.7006(2) 0.1029(14) Uani 1 1 d . . . . .
Br3 Br 0.5566(4) -0.0976(4) 0.60905(18) 0.0995(14) Uani 1 1 d . . . . .
Br2 Br 0.6181(4) -0.3379(3) 0.7963(2) 0.1057(14) Uani 1 1 d . . . . .
Br1 Br 0.5537(4) -0.0009(3) 0.80868(18) 0.0879(12) Uani 1 1 d . . . . .
C1 C 0.804(3) 0.171(2) 0.6220(17) 0.054(7) Uani 1 1 d . U . . .
C2 C 0.949(4) 0.267(3) 0.5123(19) 0.077(10) Uani 1 1 d . U . . .
C3 C 0.823(3) 0.116(2) 0.474(2) 0.072(9) Uani 1 1 d . U . . .
C4 C 0.458(3) 0.254(3) 0.6345(13) 0.082(10) Uani 1 1 d . U . . .
H4A H 0.5234 0.1698 0.6550 0.099 Uiso 1 1 calc R . . . .
H4B H 0.4571 0.3129 0.6670 0.099 Uiso 1 1 calc R . . . .
C5 C 0.304(3) 0.258(3) 0.6372(17) 0.107(12) Uani 1 1 d . U . . .
H5A H 0.2496 0.3269 0.6001 0.160 Uiso 1 1 calc GR . . . .
H5B H 0.2547 0.2696 0.6895 0.160 Uiso 1 1 calc GR . . . .
H5C H 0.3094 0.1803 0.6237 0.160 Uiso 1 1 calc GR . . . .
C6 C 0.778(3) 0.532(3) 0.5700(14) 0.078(9) Uani 1 1 d . . . . .
H6A H 0.8290 0.5234 0.5173 0.093 Uiso 1 1 calc R . . . .
H6B H 0.7185 0.6211 0.5731 0.093 Uiso 1 1 calc R . . . .
C7 C 0.891(3) 0.478(2) 0.6332(18) 0.092(11) Uani 1 1 d . . . . .
H7A H 0.8400 0.4989 0.6841 0.139 Uiso 1 1 calc GR . . . .
H7B H 0.9640 0.5137 0.6194 0.139 Uiso 1 1 calc GR . . . .
H7C H 0.9378 0.3880 0.6351 0.139 Uiso 1 1 calc GR . . . .
C8 C 0.318(3) 0.654(2) 0.6604(12) 0.069(9) Uani 1 1 d . U . . .
H8A H 0.4128 0.6619 0.6487 0.083 Uiso 1 1 calc R . . . .
H8B H 0.2415 0.7373 0.6637 0.083 Uiso 1 1 calc R . . . .
C9 C 0.316(3) 0.571(3) 0.7389(14) 0.094(10) Uani 1 1 d . U . . .
H9A H 0.2210 0.5651 0.7510 0.141 Uiso 1 1 calc GR . . . .
H9B H 0.3322 0.6078 0.7798 0.141 Uiso 1 1 calc GR . . . .
H9C H 0.3916 0.4887 0.7356 0.141 Uiso 1 1 calc GR . . . .
C10 C 0.238(4) 0.613(3) 0.0252(19) 0.100(12) Uani 1 1 d . . . . .
C11 C 0.029(4) 0.662(3) 0.1432(18) 0.090(11) Uani 1 1 d . . . . .
C12 C -0.026(3) 0.779(2) -0.0892(12) 0.066(9) Uani 1 1 d . U . . .
H12A H -0.0939 0.8423 -0.1248 0.079 Uiso 1 1 calc R . . . .
H12B H 0.0737 0.7676 -0.1112 0.079 Uiso 1 1 calc R . . . .
C13 C -0.046(3) 0.654(3) -0.0813(11) 0.087(10) Uani 1 1 d . U . . .
H13A H -0.1154 0.6496 -0.0366 0.131 Uiso 1 1 calc GR . . . .
H13B H 0.0474 0.5853 -0.0741 0.131 Uiso 1 1 calc GR . . . .
H13C H -0.0819 0.6502 -0.1284 0.131 Uiso 1 1 calc GR . . . .
C14 C -0.130(3) 0.930(3) 0.1936(15) 0.081(9) Uani 1 1 d . . . . .
H14A H -0.2038 0.9339 0.1618 0.097 Uiso 1 1 calc R . . . .
H14B H -0.1076 0.8542 0.2315 0.097 Uiso 1 1 calc R . . . .
C15 C -0.190(4) 1.047(3) 0.2374(14) 0.117(13) Uani 1 1 d . . . . .
H15A H -0.1219 1.0380 0.2736 0.175 Uiso 1 1 calc GR . . . .
H15B H -0.2841 1.0561 0.2660 0.175 Uiso 1 1 calc GR . . . .
H15C H -0.2014 1.1213 0.1996 0.175 Uiso 1 1 calc GR . . . .
C16 C 0.363(2) 0.904(2) 0.0183(14) 0.067(8) Uani 1 1 d . . . . .
H16A H 0.3634 0.9823 -0.0116 0.080 Uiso 1 1 calc R . . . .
H16B H 0.3303 0.9170 0.0731 0.080 Uiso 1 1 calc R . . . .
C17 C 0.522(3) 0.797(2) 0.0115(15) 0.070(8) Uani 1 1 d . . . . .
H17A H 0.5253 0.7255 0.0495 0.105 Uiso 1 1 calc GR . . . .
H17B H 0.5921 0.8281 0.0217 0.105 Uiso 1 1 calc GR . . . .
H17C H 0.5456 0.7735 -0.0407 0.105 Uiso 1 1 calc GR . . . .
C18 C 0.287(3) 0.692(3) 0.1435(19) 0.077(10) Uani 1 1 d . U . . .
O1 O 0.821(3) 0.121(2) 0.6852(11) 0.104(8) Uani 1 1 d . U . . .
O2 O 1.067(2) 0.261(2) 0.5030(13) 0.101(8) Uani 1 1 d . U . . .
O3 O 0.852(3) 0.039(2) 0.4467(14) 0.112(9) Uani 1 1 d . U . . .
O6 O 0.376(3) 0.670(3) 0.1854(14) 0.130(10) Uani 1 1 d . U . . .
O4 O 0.299(3) 0.5274(19) -0.0136(13) 0.116(9) Uani 1 1 d . . . . .
O5 O -0.030(2) 0.6117(19) 0.1891(12) 0.085(7) Uani 1 1 d . . . . .
S1 S 0.6624(7) 0.4434(6) 0.5914(4) 0.059(2) Uani 1 1 d . . . . .
S2 S 0.5238(7) 0.2947(6) 0.5308(4) 0.062(2) Uani 1 1 d . . . . .
S3 S 0.2898(7) 0.5871(6) 0.5833(4) 0.061(2) Uani 1 1 d . . . . .
S4 S -0.0627(8) 0.8318(7) 0.0069(4) 0.068(2) Uani 1 1 d . . . . .
S5 S 0.0375(8) 0.9275(7) 0.1301(4) 0.067(2) Uani 1 1 d . . . . .
S6 S 0.2354(7) 0.8553(6) -0.0212(4) 0.064(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.967(4) . ?
Fe1 C1 1.80(3) . ?
Fe1 C2 1.80(3) . ?
Fe1 C3 1.95(3) . ?
Fe1 S1 2.323(7) . ?
Fe1 S2 2.296(8) . ?
Fe1 S3 2.295(8) 2_666 ?
Fe2 Fe1 2.967(4) 2_666 ?
Fe2 S1 2.267(7) . ?
Fe2 S1 2.267(7) 2_666 ?
Fe2 S2 2.288(7) . ?
Fe2 S2 2.288(7) 2_666 ?
Fe2 S3 2.304(6) 2_666 ?
Fe2 S3 2.304(6) . ?
Fe3 Fe4 2.962(4) . ?
Fe3 C10 1.73(3) . ?
Fe3 C11 1.84(4) . ?
Fe3 C18 1.82(3) . ?
Fe3 S4 2.326(9) . ?
Fe3 S5 2.309(7) . ?
Fe3 S6 2.307(8) . ?
Fe4 Fe3 2.962(4) 2_575 ?
Fe4 S4 2.279(8) . ?
Fe4 S4 2.279(8) 2_575 ?
Fe4 S5 2.288(7) . ?
Fe4 S5 2.288(7) 2_575 ?
Fe4 S6 2.282(6) . ?
Fe4 S6 2.282(6) 2_575 ?
Fe5 Br4 2.331(5) . ?
Fe5 Br3 2.320(5) . ?
Fe5 Br2 2.328(6) . ?
Fe5 Br1 2.339(5) . ?
C1 O1 1.15(2) . ?
C2 O2 1.14(3) . ?
C3 O3 1.01(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.51(3) . ?
C4 S2 1.85(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.56(3) . ?
C6 S1 1.80(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.52(3) . ?
C8 S3 1.78(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O4 1.20(3) . ?
C11 O5 1.13(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.53(3) . ?
C12 S4 1.81(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.55(3) . ?
C14 S5 1.84(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.57(3) . ?
C16 S6 1.85(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O6 1.16(3) . ?
S3 Fe1 2.296(8) 2_666 ?

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
C1 Fe1 Fe2 123.8(8) . . ?
C1 Fe1 C3 92.1(12) . . ?
C1 Fe1 S1 88.1(8) . . ?
C1 Fe1 S2 98.1(8) . . ?
C1 Fe1 S3 170.4(9) . 2_666 ?
C2 Fe1 Fe2 121.7(10) . . ?
C2 Fe1 C1 90.7(13) . . ?
C2 Fe1 C3 94.9(13) . . ?
C2 Fe1 S1 94.2(9) . . ?
C2 Fe1 S2 170.3(11) . . ?
C2 Fe1 S3 88.2(11) . 2_666 ?
C3 Fe1 Fe2 124.8(8) . . ?
C3 Fe1 S1 171.0(9) . . ?
C3 Fe1 S2 89.0(9) . . ?
C3 Fe1 S3 97.5(9) . 2_666 ?
S1 Fe1 Fe2 48.91(18) . . ?
S2 Fe1 Fe2 49.54(19) . . ?
S2 Fe1 S1 82.0(3) . . ?
S3 Fe1 Fe2 49.96(16) 2_666 . ?
S3 Fe1 S1 82.5(3) 2_666 . ?
S3 Fe1 S2 82.4(3) 2_666 . ?
Fe1 Fe2 Fe1 180.0 2_666 . ?
S1 Fe2 Fe1 50.55(17) 2_666 2_666 ?
S1 Fe2 Fe1 129.45(17) 2_666 . ?
S1 Fe2 Fe1 50.55(17) . . ?
S1 Fe2 Fe1 129.45(17) . 2_666 ?
S1 Fe2 S1 180.0(4) . 2_666 ?
S1 Fe2 S2 83.4(2) . . ?
S1 Fe2 S2 96.6(2) 2_666 . ?
S1 Fe2 S2 96.6(2) . 2_666 ?
S1 Fe2 S2 83.4(2) 2_666 2_666 ?
S1 Fe2 S3 96.5(2) . . ?
S1 Fe2 S3 83.5(2) 2_666 . ?
S1 Fe2 S3 96.5(2) 2_666 2_666 ?
S1 Fe2 S3 83.5(2) . 2_666 ?
S2 Fe2 Fe1 130.23(19) 2_666 . ?
S2 Fe2 Fe1 49.77(19) 2_666 2_666 ?
S2 Fe2 Fe1 49.77(19) . . ?
S2 Fe2 Fe1 130.23(19) . 2_666 ?
S2 Fe2 S2 180.0 2_666 . ?
S2 Fe2 S3 82.4(2) 2_666 . ?
S2 Fe2 S3 97.6(2) 2_666 2_666 ?
S2 Fe2 S3 82.4(2) . 2_666 ?
S2 Fe2 S3 97.6(2) . . ?
S3 Fe2 Fe1 130.30(18) . . ?
S3 Fe2 Fe1 49.70(18) . 2_666 ?
S3 Fe2 Fe1 130.30(18) 2_666 2_666 ?
S3 Fe2 Fe1 49.70(18) 2_666 . ?
S3 Fe2 S3 180.0(4) . 2_666 ?
C10 Fe3 Fe4 122.2(11) . . ?
C10 Fe3 C11 94.4(16) . . ?
C10 Fe3 C18 93.6(14) . . ?
C10 Fe3 S4 97.0(11) . . ?
C10 Fe3 S5 168.7(12) . . ?
C10 Fe3 S6 86.6(12) . . ?
C11 Fe3 Fe4 119.9(10) . . ?
C11 Fe3 S4 83.6(11) . . ?
C11 Fe3 S5 96.7(10) . . ?
C11 Fe3 S6 165.9(11) . . ?
C18 Fe3 Fe4 123.0(10) . . ?
C18 Fe3 C11 96.8(15) . . ?
C18 Fe3 S4 169.3(9) . . ?
C18 Fe3 S5 87.0(9) . . ?
C18 Fe3 S6 97.2(11) . . ?
S4 Fe3 Fe4 49.3(2) . . ?
S5 Fe3 Fe4 49.57(19) . . ?
S5 Fe3 S4 82.4(3) . . ?
S6 Fe3 Fe4 49.43(18) . . ?
S6 Fe3 S4 82.3(3) . . ?
S6 Fe3 S5 82.2(3) . . ?
Fe3 Fe4 Fe3 180.0 2_575 . ?
S4 Fe4 Fe3 50.7(2) . . ?
S4 Fe4 Fe3 129.3(2) 2_575 . ?
S4 Fe4 Fe3 50.7(2) 2_575 2_575 ?
S4 Fe4 Fe3 129.3(2) . 2_575 ?
S4 Fe4 S4 180.0 2_575 . ?
S4 Fe4 S5 96.1(2) 2_575 . ?
S4 Fe4 S5 96.1(2) . 2_575 ?
S4 Fe4 S5 83.9(2) 2_575 2_575 ?
S4 Fe4 S5 83.9(2) . . ?
S4 Fe4 S6 83.9(3) 2_575 2_575 ?
S4 Fe4 S6 96.1(3) . 2_575 ?
S4 Fe4 S6 96.1(3) 2_575 . ?
S4 Fe4 S6 83.9(3) . . ?
S5 Fe4 Fe3 129.80(18) . 2_575 ?
S5 Fe4 Fe3 50.20(18) 2_575 2_575 ?
S5 Fe4 Fe3 129.80(18) 2_575 . ?
S5 Fe4 Fe3 50.20(18) . . ?
S5 Fe4 S5 180.0 . 2_575 ?
S6 Fe4 Fe3 50.2(2) . . ?
S6 Fe4 Fe3 50.2(2) 2_575 2_575 ?
S6 Fe4 Fe3 129.8(2) 2_575 . ?
S6 Fe4 Fe3 129.8(2) . 2_575 ?
S6 Fe4 S5 96.8(2) 2_575 . ?
S6 Fe4 S5 83.2(2) 2_575 2_575 ?
S6 Fe4 S5 96.8(2) . 2_575 ?
S6 Fe4 S5 83.2(2) . . ?
S6 Fe4 S6 180.0 2_575 . ?
Br4 Fe5 Br1 109.8(2) . . ?
Br3 Fe5 Br4 107.5(2) . . ?
Br3 Fe5 Br2 110.9(2) . . ?
Br3 Fe5 Br1 110.2(2) . . ?
Br2 Fe5 Br4 110.4(2) . . ?
Br2 Fe5 Br1 108.0(2) . . ?
O1 C1 Fe1 175(3) . . ?
O2 C2 Fe1 176(3) . . ?
O3 C3 Fe1 179(4) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C5 C4 S2 109.0(19) . . ?
S2 C4 H4A 109.9 . . ?
S2 C4 H4B 109.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 H6A 110.4 . . ?
C7 C6 H6B 110.4 . . ?
C7 C6 S1 106.6(17) . . ?
S1 C6 H6A 110.4 . . ?
S1 C6 H6B 110.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C9 C8 S3 110.4(18) . . ?
S3 C8 H8A 109.6 . . ?
S3 C8 H8B 109.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 Fe3 177(3) . . ?
O5 C11 Fe3 172(3) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C13 C12 S4 109.8(16) . . ?
S4 C12 H12A 109.7 . . ?
S4 C12 H12B 109.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C15 C14 S5 108.2(19) . . ?
S5 C14 H14A 110.0 . . ?
S5 C14 H14B 110.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C17 C16 S6 108.7(16) . . ?
S6 C16 H16A 110.0 . . ?
S6 C16 H16B 110.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 Fe3 176(3) . . ?
Fe2 S1 Fe1 80.5(2) . . ?
C6 S1 Fe1 110.4(9) . . ?
C6 S1 Fe2 111.9(9) . . ?
Fe2 S2 Fe1 80.7(2) . . ?
C4 S2 Fe1 108.1(10) . . ?
C4 S2 Fe2 114.0(10) . . ?
Fe1 S3 Fe2 80.3(2) 2_666 . ?
C8 S3 Fe1 109.9(9) . 2_666 ?
C8 S3 Fe2 113.6(9) . . ?
Fe4 S4 Fe3 80.1(3) . . ?
C12 S4 Fe3 112.5(9) . . ?
C12 S4 Fe4 110.4(9) . . ?
Fe4 S5 Fe3 80.2(2) . . ?
C14 S5 Fe3 107.7(9) . . ?
C14 S5 Fe4 113.8(9) . . ?
Fe4 S6 Fe3 80.4(2) . . ?
C16 S6 Fe3 109.7(9) . . ?
C16 S6 Fe4 108.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
