# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_m_femof_dmf1_collection1_
_database_code_depnum_ccdc_archive 'CCDC 1579606'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_m_femof_dmf1_collection1_ 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the use of Synchrotron radiation, crystals only 
diffracted to 1.2 Armstrong of resolution. So the data was trimmed
accordingly.
;
_vrf_RINTA01_m_femof_dmf1_collection1_ 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: 

The use of synchrotron radiation produced severe beam damage on the crystal
affecting the quality of the data
;
_vrf_PLAT308_m_femof_dmf1_collection1_ 
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Fe2 Check 
RESPONSE: In the model produced iron metals are appropiately bound 
to oxygens of carboxylate groups of water molecules
;
_vrf_PLAT420_m_femof_dmf1_collection1_ 
;
PROBLEM: D-H Without Acceptor       O4     -- *H4A    ...     Please Check 
RESPONSE: 
The structure had to be squeezed in order to account with the ill shaped 
electrondensity of the pores. 
;
_vrf_PLAT430_m_femof_dmf1_collection1_ 
;
PROBLEM: Short Inter D...A Contact  O6     ..  O12     ..       2.73 Ang.  
RESPONSE: ...
;
# end Validation Reply Form



_audit_creation_date             2017-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C102 H60 Fe6 O32 S12), 3(C2.05 H3.08 Fe0.51 O2.4)'
_chemical_formula_sum            'C57.04 H39.07 Fe4.51 O23.05 S6'
_chemical_formula_weight         1537.58
_chemical_absolute_configuration ?
_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 0.0030 0.0010 '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 0.3520 0.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1180 0.1170 '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      hexagonal
_space_group_IT_number           189
_space_group_name_H-M_alt        'P -6 2 m'
_space_group_name_Hall           'P -6 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   33.298(3)
_cell_length_b                   33.298(3)
_cell_length_c                   12.3958(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11903(2)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.5010
_cell_measurement_theta_min      1.8210
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2068
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.354
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22307
_diffrn_reflns_point_group_measured_fraction_full 0.347
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         16.679
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.354
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.339
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2342
_reflns_number_total             2697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.074
_refine_diff_density_rms         0.010
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      0.667
_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)+(0.0753P)²+1.7026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          
'Starting material iron acetate clusters were found disordered and modelled over six positions in the channel. In the asymmetric unit, only one iron acetate cluster was found. The occupancy was refined, obtaining only 16% of occupancy in the asymmetric unit. Part -1 command was used to avoid short contacts between symmetry generated units. C-O, C-C bond were restrained using DFIX and SADI commends. The atomic displacement parameters were also restrained using SIMU and RIGU commands. No other starting material or solvent molecules were possible to model in the pores, so solvent mask implemented by Olex 2 was used to account with the remaining electrondensity. The phenyl groups of the framework ligands were disordered and modelled over two sites. The crystal was refined as a two components inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(4)
 0.50(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 C73-C22
 1.54 with sigma of 0.02
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 H4A-H4B
 1.34 with sigma of 0.04
 O6-C17 \\sim O7-C17 \\sim O11-C28 \\sim O10-C28 \\sim O9-C73 \\sim O8-C73
 with sigma of 0.02
 O9-C22 \\sim C22-O8
 with sigma of 0.02
 Fe1-H4A \\sim Fe1-H4B
 with sigma of 0.02
 Fe3-O5 \\sim Fe4-O5 \\sim Fe2-O5
 with sigma of 0.02
 Fe2-O11 \\sim Fe4-O10 \\sim Fe4-O9 \\sim Fe3-O8 \\sim Fe3-O7 \\sim Fe2-O6
\\sim Fe2-O12
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C4 \\sim C10: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C16 \\sim Fe2 \\sim O5 \\sim O6 \\sim O11 \\sim Fe3 \\sim Fe4 \\sim C17 \\sim
C28 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim C14 \\sim C73 \\sim C22: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 C4, C10, C3, C11, C8, C7, C6, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, Fe1, O1, O4, O2, C1, O3, C2, C8, C11, C3, C9, C6, C10, C12, C13, S14, C15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Fe2)=Sof(Fe3)=Sof(O5)=Sof(Fe4)=Sof(O12)=0.25*FVAR(2)
 Sof(O9)=Sof(O11)=Sof(O6)=Sof(O7)=Sof(C17)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C28)=Sof(O10)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(O8)=
 Sof(C73)=Sof(C22)=Sof(H)=Sof(H22B)=Sof(H22C)=0.5*FVAR(2)
 Fixed Sof: H4A(0.5) H4B(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5)
 H10(0.5) C11(0.5) H11(0.5) C3(0.5) H3(0.5) C7(0.5) H7(0.5) C6(0.5) H6(0.5)
 C4(0.5) H4(0.5)
 Fixed Z: Fe2(0) Fe3(0) O5(0) Fe4(0)
7.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C22(H,H22B,H22C)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C3(H3), C7(H7), C6(H6), C4(H4)
7.c Fitted hexagon refined as free rotating group:
 C3(C2,C7,C6,C12,C4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.32386(5) 0.71869(5) 0.5000 0.0946(6) Uani 1 2 d DS TU P . .
S14 S 0.05621(6) 0.62406(9) 0.11668(12) 0.1268(9) Uani 1 1 d . U . . .
O1 O 0.3333 0.6667 0.5000 0.096(3) Uani 1 6 d S TU P . .
O4 O 0.31482(19) 0.7726(2) 0.5000 0.1009(18) Uani 1 2 d DS TU P . .
H4A H 0.301(15) 0.778(9) 0.55(2) 0.151 Uiso 0.5 1 d DR . . . .
H4B H 0.299(15) 0.777(10) 0.45(2) 0.151 Uiso 0.5 1 d DR . . . .
O3 O 0.24735(16) 0.61947(18) 0.3844(3) 0.1086(16) Uani 1 1 d . U . . .
O2 O 0.27451(19) 0.68974(19) 0.3797(4) 0.1371(19) Uani 1 1 d . U . . .
C1 C 0.2453(3) 0.6494(3) 0.3504(6) 0.100(2) Uani 1 1 d . U . . .
C15 C 0.0197(2) 0.6065(3) 0.0000 0.071(2) Uani 1 2 d S TU P . .
C13 C 0.1057(2) 0.6329(3) 0.0553(5) 0.115(2) Uani 1 1 d . U . . .
C8 C 0.2174(5) 0.6797(5) 0.2068(9) 0.099(4) Uani 0.5 1 d . U . A 1
H8 H 0.2438 0.7099 0.2112 0.118 Uiso 0.5 1 calc R . . A 1
C9 C 0.1826(4) 0.6688(5) 0.1212(9) 0.095(4) Uani 0.5 1 d . U . A 1
H9 H 0.1921 0.6872 0.0576 0.115 Uiso 0.5 1 calc R . . A 1
C10 C 0.1395(5) 0.6013(6) 0.1818(9) 0.106(4) Uani 0.5 1 d . U . A 1
H10 H 0.1129 0.5719 0.1694 0.127 Uiso 0.5 1 calc R . . A 1
C11 C 0.1739(5) 0.6053(5) 0.2576(9) 0.100(4) Uani 0.5 1 d . U . A 1
H11 H 0.1707 0.5791 0.2955 0.120 Uiso 0.5 1 calc R . . A 1
Fe2 Fe 0.23931(18) 0.84528(18) 0.0000 0.048(2) Uiso 0.0856(12) 1 d DS TU P B -1
Fe3 Fe 0.17068(19) 0.8889(2) 0.0000 0.057(2) Uiso 0.0856(12) 1 d DS TU P B -1
O5 O 0.2308(5) 0.8972(5) 0.0000 0.052(2) Uiso 0.0856(12) 1 d DS TU P B -1
C3 C 0.1930(3) 0.6119(3) 0.2029(6) 0.128(6) Uani 0.5 1 d . U . A 2
H3 H 0.2032 0.5898 0.2047 0.153 Uiso 0.5 1 calc R . . A 2
C2 C 0.21222(19) 0.6494(2) 0.2732(4) 0.101(2) Uani 1 1 d G U . . .
C7 C 0.1974(3) 0.6817(2) 0.2706(6) 0.117(4) Uani 0.5 1 d G U . A 2
H7 H 0.2105 0.7074 0.3186 0.140 Uiso 0.5 1 calc R . . A 2
C6 C 0.1634(3) 0.6765(3) 0.1976(6) 0.161(7) Uani 0.5 1 d G U . A 2
H6 H 0.1532 0.6985 0.1958 0.193 Uiso 0.5 1 calc R . . A 2
C12 C 0.14421(19) 0.6389(3) 0.1273(4) 0.105(2) Uani 1 1 d G U . . .
C4 C 0.1590(3) 0.6066(2) 0.1299(6) 0.106(4) Uani 0.5 1 d G U . A 2
H4 H 0.1459 0.5810 0.0819 0.127 Uiso 0.5 1 calc R . . A 2
O9 O 0.2619(5) 0.9832(5) 0.1352(11) 0.062(4) Uiso 0.171(2) 1 d D U . B -1
Fe4 Fe 0.2825(2) 0.95719(19) 0.0000 0.052(2) Uiso 0.0856(12) 1 d DS TU P B -1
O11 O 0.2904(6) 0.8713(6) 0.1295(13) 0.060(4) Uiso 0.171(2) 1 d D U . B -1
O6 O 0.1880(6) 0.8011(6) 0.1188(13) 0.070(5) Uiso 0.171(2) 1 d D U . B -1
O7 O 0.1326(6) 0.8301(6) 0.1079(13) 0.071(5) Uiso 0.171(2) 1 d D U . B -1
C17 C 0.1579(9) 0.8139(10) 0.152(2) 0.070(4) Uiso 0.171(2) 1 d D U . B -1
C14 C 0.1323(10) 0.7762(10) 0.239(2) 0.070(6) Uiso 0.171(2) 1 d . U . B -1
H14A H 0.1082 0.7807 0.2728 0.105 Uiso 0.171(2) 1 calc R . . B -1
H14B H 0.1179 0.7455 0.2055 0.105 Uiso 0.171(2) 1 calc R . . B -1
H14C H 0.1544 0.7785 0.2943 0.105 Uiso 0.171(2) 1 calc R . . B -1
C28 C 0.3247(9) 0.9083(7) 0.175(2) 0.060(4) Uiso 0.171(2) 1 d D U . B -1
O10 O 0.3131(6) 0.9379(6) 0.1327(13) 0.061(4) Uiso 0.171(2) 1 d D U . B -1
C16 C 0.3560(10) 0.9111(10) 0.234(2) 0.060(6) Uiso 0.171(2) 1 d . U . B -1
H16A H 0.3764 0.9436 0.2552 0.090 Uiso 0.171(2) 1 calc R . . B -1
H16B H 0.3424 0.8923 0.2991 0.090 Uiso 0.171(2) 1 calc R . . B -1
H16C H 0.3741 0.8998 0.1956 0.090 Uiso 0.171(2) 1 calc R . . B -1
O8 O 0.1796(6) 0.9394(5) 0.1222(13) 0.062(4) Uiso 0.171(2) 1 d D U . B -1
C73 C 0.2190(6) 0.9726(8) 0.165(2) 0.061(4) Uiso 0.171(2) 1 d D U . B -1
C22 C 0.2150(7) 1.0108(8) 0.2281(19) 0.057(6) Uiso 0.171(2) 1 d D U . B -1
H H 0.2454 1.0335 0.2568 0.086 Uiso 0.171(2) 1 calc R . . B -1
H22B H 0.2039 1.0263 0.1793 0.086 Uiso 0.171(2) 1 calc R . . B -1
H22C H 0.1930 0.9966 0.2878 0.086 Uiso 0.171(2) 1 calc R . . B -1
O12 O 0.2462(6) 0.7830(5) 0.0000 0.026(6) Uiso 0.171(2) 2 d DS T P . .


_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 O1 1.9096(14) . ?
Fe1 O4 1.964(7) . ?
Fe1 O3 2.025(5) 6_566 ?
Fe1 O3 2.025(5) 3_565 ?
Fe1 O2 2.067(5) . ?
Fe1 O2 2.067(5) 4_556 ?
S14 C15 1.789(4) . ?
S14 C13 1.702(6) . ?
O1 Fe1 1.9096(14) 2_665 ?
O1 Fe1 1.9096(14) 3_565 ?
O3 Fe1 2.025(5) 2_665 ?
O3 C1 1.114(8) . ?
O2 C1 1.256(8) . ?
C1 C2 1.460(9) . ?
C15 S14 1.789(4) 4 ?
C15 C15 1.137(12) 9 ?
C13 C13 1.371(11) 4 ?
C13 C12 1.491(7) . ?
C8 C9 1.475(16) . ?
C8 C2 1.245(13) . ?
C9 C12 1.166(12) . ?
C10 C11 1.437(17) . ?
C10 C12 1.360(16) . ?
C11 C2 1.397(15) . ?
Fe2 O5 1.886(14) . ?
Fe2 O11 2.179(15) . ?
Fe2 O6 2.177(15) . ?
Fe2 O12 2.199(15) . ?
Fe3 O5 1.879(14) . ?
Fe3 O7 2.179(15) . ?
Fe3 O8 2.170(14) . ?
O5 Fe4 1.876(15) . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 C12 1.3900 . ?
C12 C4 1.3900 . ?
O9 Fe4 2.151(13) . ?
O9 C73 1.342(18) . ?
Fe4 O10 2.192(15) . ?
O11 C28 1.32(2) . ?
O6 C17 1.338(18) . ?
O7 C17 1.325(18) . ?
C17 C14 1.55(4) . ?
C28 O10 1.335(19) . ?
C28 C16 1.24(3) . ?
O8 C73 1.335(18) . ?
C73 C22 1.55(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O4 179.41(19) . . ?
O1 Fe1 O3 93.54(15) . 6_566 ?
O1 Fe1 O3 93.54(15) . 3_565 ?
O1 Fe1 O2 91.74(16) . . ?
O1 Fe1 O2 91.73(16) . 4_556 ?
O4 Fe1 O3 86.04(19) . 6_566 ?
O4 Fe1 O3 86.04(19) . 3_565 ?
O4 Fe1 O2 88.68(19) . 4_556 ?
O4 Fe1 O2 88.67(19) . . ?
O3 Fe1 O3 90.2(3) 6_566 3_565 ?
O3 Fe1 O2 174.6(2) 6_566 . ?
O3 Fe1 O2 88.5(2) 6_566 4_556 ?
O3 Fe1 O2 174.6(2) 3_565 4_556 ?
O3 Fe1 O2 88.5(2) 3_565 . ?
O2 Fe1 O2 92.4(3) 4_556 . ?
C13 S14 C15 97.8(3) . . ?
Fe1 O1 Fe1 120.0 . 3_565 ?
Fe1 O1 Fe1 120.0 . 2_665 ?
Fe1 O1 Fe1 120.000(1) 2_665 3_565 ?
C1 O3 Fe1 140.2(6) . 2_665 ?
C1 O2 Fe1 135.8(5) . . ?
O3 C1 O2 119.2(8) . . ?
O3 C1 C2 129.2(9) . . ?
O2 C1 C2 111.6(8) . . ?
S14 C15 S14 107.9(3) . 4 ?
C15 C15 S14 126.03(16) 9 4 ?
C15 C15 S14 126.03(16) 9 . ?
C13 C13 S14 116.6(2) 4 . ?
C13 C13 C12 126.8(3) 4 . ?
C12 C13 S14 116.7(4) . . ?
C2 C8 C9 120.2(13) . . ?
C12 C9 C8 123.7(11) . . ?
C12 C10 C11 121.4(14) . . ?
C2 C11 C10 117.0(13) . . ?
O5 Fe2 O11 94.6(6) . . ?
O5 Fe2 O6 101.1(6) . . ?
O5 Fe2 O12 177.7(7) . . ?
O11 Fe2 O6 87.9(7) . . ?
O11 Fe2 O12 86.9(6) . . ?
O6 Fe2 O12 77.2(6) . . ?
O5 Fe3 O7 103.3(6) . . ?
O5 Fe3 O8 99.4(6) . . ?
O8 Fe3 O7 93.5(7) . . ?
Fe3 O5 Fe2 120.2(8) . . ?
Fe3 O5 Fe4 120.0(8) . . ?
Fe4 O5 Fe2 119.8(8) . . ?
C2 C3 C4 120.0 . . ?
C8 C2 C1 129.5(9) . . ?
C8 C2 C11 116.4(10) . . ?
C11 C2 C1 112.4(8) . . ?
C3 C2 C1 114.7(6) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 125.2(6) . . ?
C6 C7 C2 120.0 . . ?
C7 C6 C12 120.0 . . ?
C9 C12 C13 125.4(8) . . ?
C9 C12 C10 113.0(11) . . ?
C10 C12 C13 118.5(9) . . ?
C6 C12 C13 118.2(6) . . ?
C6 C12 C4 120.0 . . ?
C4 C12 C13 121.6(6) . . ?
C12 C4 C3 120.0 . . ?
C73 O9 Fe4 128.6(14) . . ?
O5 Fe4 O9 97.0(5) . . ?
O5 Fe4 O10 90.1(6) . . ?
O9 Fe4 O10 79.7(7) . . ?
C28 O11 Fe2 146.0(16) . . ?
C17 O6 Fe2 116.9(16) . . ?
C17 O7 Fe3 114.6(17) . . ?
O6 C17 O7 137(3) . . ?
O6 C17 C14 98.8(19) . . ?
O7 C17 C14 114(2) . . ?
O11 C28 O10 95(2) . . ?
C16 C28 O11 129(2) . . ?
C16 C28 O10 136(2) . . ?
C28 O10 Fe4 149.3(16) . . ?
C73 O8 Fe3 128.3(15) . . ?
O9 C73 C22 116.2(16) . . ?
O8 C73 O9 126(2) . . ?
O8 C73 C22 115.3(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.008 -0.022 -0.849 7337.9 595.8 ?

_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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.868
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(4)
2 0.50(4)
