data_0015_0001
_audit_creation_date               2024-09-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Fe4.77 S3'
_chemical_formula_sum              'Fe4.77 S3'
_chemical_formula_weight           362.58
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Fe' 'Fe' 0.1962 0.3017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.0436 0.0402 '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        'orthorhombic'
_space_group_IT_number             62
_space_group_name_H-M_alt          'P n m a'
_space_group_name_Hall             '-P 2ac 2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                     11.073(3)
_cell_length_b                     3.1820(6)
_cell_length_c                     9.435(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       332.43(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      165
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        20.4180
_cell_measurement_theta_min        3.2630
_shelx_estimated_absorpt_T_max     0.991
_shelx_estimated_absorpt_T_min     0.986
_exptl_absorpt_coefficient_mu      4.672
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.11029
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic dark black'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      7.245
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               688
_exptl_crystal_size_max            0.003
_exptl_crystal_size_mid            0.002
_exptl_crystal_size_min            0.002
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0416
_diffrn_reflns_av_unetI/netI       0.0706
_diffrn_reflns_Laue_measured_fraction_full  0.581
_diffrn_reflns_Laue_measured_fraction_max  0.565
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         3
_diffrn_reflns_limit_k_min         -4
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -9
_diffrn_reflns_number              441
_diffrn_reflns_point_group_measured_fraction_full  0.581
_diffrn_reflns_point_group_measured_fraction_max  0.565
_diffrn_reflns_theta_full          14.241
_diffrn_reflns_theta_max           15.398
_diffrn_reflns_theta_min           1.636
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   13.3333
_diffrn_measured_fraction_theta_full  0.581
_diffrn_measured_fraction_theta_max  0.565
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -14.50  34.00   0.50    1.00    --    0.00   0.00   0.00   97
;
_diffrn_measurement_device         'abstract diffractometer'
_diffrn_measurement_device_type   
 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.410
_diffrn_source                     synchrotron
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  178
_reflns_number_total               252
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'XT  (Sheldrick, 2015)'
_refine_diff_density_max           1.867
_refine_diff_density_min           -1.249
_refine_diff_density_rms           0.323
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       46
_refine_ls_number_reflns           252
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0754
_refine_ls_R_factor_gt             0.0547
_refine_ls_restrained_S_all        1.017
_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)+(0.1033P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1382
_refine_ls_wR_factor_ref           0.1521
_refine_special_details            ?
_olex2_refinement_description
;
1. Others
 Fixed Sof: Fe5(0.385)
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Fe1 Fe 0.5726(2) 0.250000 0.5744(3) 0.0170(9) Uani 1 2 d S T P . .
 Fe2 Fe 0.2781(2) 0.250000 0.0618(2) 0.0180(9) Uani 1 2 d S T P . .
 Fe3 Fe 0.2724(2) 0.250000 0.7840(3) 0.0193(9) Uani 1 2 d S T P . .
 Fe4 Fe 0.0283(2) 0.250000 0.6084(3) 0.0271(9) Uani 1 2 d S T P . .
 Fe5 Fe 0.0641(2) 0.250000 0.2099(3) 0.0147(9) Uiso 0.77 2 d S . P . .
 S1 S 0.3691(3) 0.250000 0.5784(4) 0.0152(11) Uani 1 2 d S T P . .
 S2 S 0.3743(3) 0.250000 0.2629(4) 0.0151(10) Uani 1 2 d S T P . .
 S3 S 0.1340(3) 0.250000 0.4179(4) 0.0177(11) Uani 1 2 d S 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 Fe1 2.662(4) 5_666 ?
 Fe1 Fe1 2.662(4) 5_656 ?
 Fe1 Fe2 2.614(3) 6_656 ?
 Fe1 Fe3 2.585(3) 6_657 ?
 Fe1 Fe5 2.541(3) 2 ?
 Fe1 Fe5 2.685(4) 6_656 ?
 Fe1 Fe5 2.541(3) 2_565 ?
 Fe1 S1 2.253(4) . ?
 Fe1 S1 2.242(3) 5_656 ?
 Fe1 S1 2.242(3) 5_666 ?
 Fe1 S2 2.288(3) 5_656 ?
 Fe1 S2 2.288(3) 5_666 ?
 Fe2 Fe3 2.691(3) 2_564 ?
 Fe2 Fe3 2.691(3) 2_554 ?
 Fe2 Fe3 2.621(4) 1_554 ?
 Fe2 Fe4 2.706(3) 2_564 ?
 Fe2 Fe4 2.706(3) 2_554 ?
 Fe2 Fe5 2.751(4) . ?
 Fe2 S1 2.283(3) 2_554 ?
 Fe2 S1 2.283(3) 2_564 ?
 Fe2 S2 2.176(4) . ?
 Fe2 S3 2.307(3) 2_564 ?
 Fe2 S3 2.307(3) 2_554 ?
 Fe3 Fe5 2.509(3) 2_565 ?
 Fe3 Fe5 2.509(3) 2 ?
 Fe3 S1 2.216(4) . ?
 Fe3 S2 2.283(3) 2 ?
 Fe3 S2 2.283(3) 2_565 ?
 Fe3 S3 2.280(3) 2 ?
 Fe3 S3 2.280(3) 2_565 ?
 Fe4 Fe4 2.666(5) 5_556 ?
 Fe4 Fe4 2.666(5) 5_566 ?
 Fe4 Fe5 2.553(3) 5_566 ?
 Fe4 Fe5 2.553(3) 5_556 ?
 Fe4 S2 2.412(4) 2_565 ?
 Fe4 S2 2.412(4) 2 ?
 Fe4 S3 2.145(5) . ?
 Fe4 S3 2.413(3) 5_566 ?
 Fe4 S3 2.413(3) 5_556 ?
 Fe5 S1 2.149(3) 2_564 ?
 Fe5 S1 2.149(3) 2_554 ?
 Fe5 S2 2.118(5) 6_556 ?
 Fe5 S3 2.109(5) . ?

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
 Fe1 Fe1 Fe1 73.40(12) 5_656 5_666 ?
 Fe1 Fe1 Fe5 56.75(9) 5_656 6_656 ?
 Fe1 Fe1 Fe5 56.75(9) 5_666 6_656 ?
 Fe2 Fe1 Fe1 105.44(13) 6_656 5_656 ?
 Fe2 Fe1 Fe1 105.44(13) 6_656 5_666 ?
 Fe2 Fe1 Fe5 62.54(9) 6_656 6_656 ?
 Fe3 Fe1 Fe1 142.14(7) 6_657 5_666 ?
 Fe3 Fe1 Fe1 142.14(7) 6_657 5_656 ?
 Fe3 Fe1 Fe2 60.56(9) 6_657 6_656 ?
 Fe3 Fe1 Fe5 123.11(10) 6_657 6_656 ?
 Fe5 Fe1 Fe1 62.07(11) 2_565 5_666 ?
 Fe5 Fe1 Fe1 62.07(11) 2 5_656 ?
 Fe5 Fe1 Fe1 106.26(16) 2_565 5_656 ?
 Fe5 Fe1 Fe1 106.26(16) 2 5_666 ?
 Fe5 Fe1 Fe2 140.00(7) 2_565 6_656 ?
 Fe5 Fe1 Fe2 140.00(7) 2 6_656 ?
 Fe5 Fe1 Fe3 104.48(11) 2 6_657 ?
 Fe5 Fe1 Fe3 104.48(11) 2_565 6_657 ?
 Fe5 Fe1 Fe5 118.82(10) 2 6_656 ?
 Fe5 Fe1 Fe5 77.53(11) 2 2_565 ?
 Fe5 Fe1 Fe5 118.82(9) 2_565 6_656 ?
 S1 Fe1 Fe1 104.99(17) 5_656 5_666 ?
 S1 Fe1 Fe1 53.50(10) . 5_666 ?
 S1 Fe1 Fe1 53.50(10) . 5_656 ?
 S1 Fe1 Fe1 53.87(11) 5_666 5_666 ?
 S1 Fe1 Fe1 53.87(11) 5_656 5_656 ?
 S1 Fe1 Fe1 104.99(17) 5_666 5_656 ?
 S1 Fe1 Fe2 55.46(11) 5_656 6_656 ?
 S1 Fe1 Fe2 151.50(14) . 6_656 ?
 S1 Fe1 Fe2 55.46(11) 5_666 6_656 ?
 S1 Fe1 Fe3 94.92(13) 5_666 6_657 ?
 S1 Fe1 Fe3 147.94(14) . 6_657 ?
 S1 Fe1 Fe3 94.92(13) 5_656 6_657 ?
 S1 Fe1 Fe5 52.85(10) . 2_565 ?
 S1 Fe1 Fe5 50.75(10) 5_666 6_656 ?
 S1 Fe1 Fe5 50.75(10) 5_656 6_656 ?
 S1 Fe1 Fe5 88.96(11) . 6_656 ?
 S1 Fe1 Fe5 92.91(9) 5_656 2 ?
 S1 Fe1 Fe5 159.94(19) 5_666 2 ?
 S1 Fe1 Fe5 92.91(8) 5_666 2_565 ?
 S1 Fe1 Fe5 52.85(10) . 2 ?
 S1 Fe1 Fe5 159.94(19) 5_656 2_565 ?
 S1 Fe1 S1 107.37(14) 5_666 . ?
 S1 Fe1 S1 90.40(17) 5_656 5_666 ?
 S1 Fe1 S1 107.37(14) 5_656 . ?
 S1 Fe1 S2 148.3(2) 5_656 5_666 ?
 S1 Fe1 S2 104.24(15) . 5_666 ?
 S1 Fe1 S2 82.19(13) 5_666 5_666 ?
 S1 Fe1 S2 104.24(15) . 5_656 ?
 S1 Fe1 S2 148.3(2) 5_666 5_656 ?
 S1 Fe1 S2 82.19(13) 5_656 5_656 ?
 S2 Fe1 Fe1 95.38(9) 5_666 5_666 ?
 S2 Fe1 Fe1 95.38(9) 5_656 5_656 ?
 S2 Fe1 Fe1 157.65(19) 5_656 5_666 ?
 S2 Fe1 Fe1 157.65(19) 5_666 5_656 ?
 S2 Fe1 Fe2 96.08(13) 5_656 6_656 ?
 S2 Fe1 Fe2 96.08(13) 5_666 6_656 ?
 S2 Fe1 Fe3 55.46(10) 5_656 6_657 ?
 S2 Fe1 Fe3 55.46(10) 5_666 6_657 ?
 S2 Fe1 Fe5 104.54(15) 5_666 2 ?
 S2 Fe1 Fe5 104.54(15) 5_656 2_565 ?
 S2 Fe1 Fe5 132.81(10) 5_666 6_656 ?
 S2 Fe1 Fe5 132.81(10) 5_656 6_656 ?
 S2 Fe1 Fe5 51.70(12) 5_656 2 ?
 S2 Fe1 Fe5 51.70(12) 5_666 2_565 ?
 S2 Fe1 S2 88.12(16) 5_666 5_656 ?
 Fe1 Fe2 Fe3 59.17(8) 6_556 1_554 ?
 Fe1 Fe2 Fe3 101.66(10) 6_556 2_554 ?
 Fe1 Fe2 Fe3 101.66(10) 6_556 2_564 ?
 Fe1 Fe2 Fe4 140.34(7) 6_556 2_564 ?
 Fe1 Fe2 Fe4 140.34(7) 6_556 2_554 ?
 Fe1 Fe2 Fe5 59.99(10) 6_556 . ?
 Fe3 Fe2 Fe3 140.72(6) 1_554 2_554 ?
 Fe3 Fe2 Fe3 72.50(9) 2_564 2_554 ?
 Fe3 Fe2 Fe3 140.72(6) 1_554 2_564 ?
 Fe3 Fe2 Fe4 71.96(9) 2_554 2_554 ?
 Fe3 Fe2 Fe4 112.69(12) 2_564 2_554 ?
 Fe3 Fe2 Fe4 71.96(9) 2_564 2_564 ?
 Fe3 Fe2 Fe4 100.45(9) 1_554 2_554 ?
 Fe3 Fe2 Fe4 112.69(12) 2_554 2_564 ?
 Fe3 Fe2 Fe4 100.45(9) 1_554 2_564 ?
 Fe3 Fe2 Fe5 119.17(10) 1_554 . ?
 Fe3 Fe2 Fe5 54.90(8) 2_554 . ?
 Fe3 Fe2 Fe5 54.90(8) 2_564 . ?
 Fe4 Fe2 Fe4 72.04(9) 2_564 2_554 ?
 Fe4 Fe2 Fe5 126.86(9) 2_554 . ?
 Fe4 Fe2 Fe5 126.86(9) 2_564 . ?
 S1 Fe2 Fe1 53.99(10) 2_554 6_556 ?
 S1 Fe2 Fe1 53.99(10) 2_564 6_556 ?
 S1 Fe2 Fe3 52.13(10) 2_564 2_564 ?
 S1 Fe2 Fe3 92.95(11) 2_554 1_554 ?
 S1 Fe2 Fe3 102.13(13) 2_554 2_564 ?
 S1 Fe2 Fe3 52.13(10) 2_554 2_554 ?
 S1 Fe2 Fe3 102.13(13) 2_564 2_554 ?
 S1 Fe2 Fe3 92.95(11) 2_564 1_554 ?
 S1 Fe2 Fe4 98.33(8) 2_554 2_554 ?
 S1 Fe2 Fe4 98.33(8) 2_564 2_564 ?
 S1 Fe2 Fe4 164.64(14) 2_564 2_554 ?
 S1 Fe2 Fe4 164.64(14) 2_554 2_564 ?
 S1 Fe2 Fe5 49.47(9) 2_564 . ?
 S1 Fe2 Fe5 49.47(9) 2_554 . ?
 S1 Fe2 S1 88.34(16) 2_554 2_564 ?
 S1 Fe2 S3 82.02(11) 2_564 2_564 ?
 S1 Fe2 S3 145.30(18) 2_564 2_554 ?
 S1 Fe2 S3 82.02(11) 2_554 2_554 ?
 S1 Fe2 S3 145.30(18) 2_554 2_564 ?
 S2 Fe2 Fe1 148.77(16) . 6_556 ?
 S2 Fe2 Fe3 54.72(10) . 2_564 ?
 S2 Fe2 Fe3 152.06(15) . 1_554 ?
 S2 Fe2 Fe3 54.72(10) . 2_554 ?
 S2 Fe2 Fe4 58.02(11) . 2_564 ?
 S2 Fe2 Fe4 58.02(11) . 2_554 ?
 S2 Fe2 Fe5 88.78(15) . . ?
 S2 Fe2 S1 106.84(13) . 2_564 ?
 S2 Fe2 S1 106.84(13) . 2_554 ?
 S2 Fe2 S3 107.86(15) . 2_564 ?
 S2 Fe2 S3 107.86(15) . 2_554 ?
 S3 Fe2 Fe1 94.47(13) 2_564 6_556 ?
 S3 Fe2 Fe1 94.47(13) 2_554 6_556 ?
 S3 Fe2 Fe3 54.67(10) 2_564 1_554 ?
 S3 Fe2 Fe3 97.97(8) 2_564 2_564 ?
 S3 Fe2 Fe3 54.67(10) 2_554 1_554 ?
 S3 Fe2 Fe3 162.57(16) 2_554 2_564 ?
 S3 Fe2 Fe3 97.97(8) 2_554 2_554 ?
 S3 Fe2 Fe3 162.57(16) 2_564 2_554 ?
 S3 Fe2 Fe4 49.90(12) 2_554 2_554 ?
 S3 Fe2 Fe4 99.61(12) 2_564 2_554 ?
 S3 Fe2 Fe4 49.90(12) 2_564 2_564 ?
 S3 Fe2 Fe4 99.61(12) 2_554 2_564 ?
 S3 Fe2 Fe5 131.49(10) 2_554 . ?
 S3 Fe2 Fe5 131.49(10) 2_564 . ?
 S3 Fe2 S3 87.20(15) 2_554 2_564 ?
 Fe1 Fe3 Fe2 60.26(8) 6_557 1_556 ?
 Fe1 Fe3 Fe2 102.98(11) 6_557 2 ?
 Fe1 Fe3 Fe2 102.98(11) 6_557 2_565 ?
 Fe2 Fe3 Fe2 72.49(9) 2 2_565 ?
 Fe2 Fe3 Fe2 141.62(6) 1_556 2 ?
 Fe2 Fe3 Fe2 141.62(6) 1_556 2_565 ?
 Fe5 Fe3 Fe1 139.60(6) 2_565 6_557 ?
 Fe5 Fe3 Fe1 139.60(6) 2 6_557 ?
 Fe5 Fe3 Fe2 105.14(10) 2 1_556 ?
 Fe5 Fe3 Fe2 63.77(9) 2_565 2_565 ?
 Fe5 Fe3 Fe2 105.14(10) 2_565 1_556 ?
 Fe5 Fe3 Fe2 107.93(13) 2_565 2 ?
 Fe5 Fe3 Fe2 107.93(13) 2 2_565 ?
 Fe5 Fe3 Fe2 63.77(9) 2 2 ?
 Fe5 Fe3 Fe5 78.70(11) 2_565 2 ?
 S1 Fe3 Fe1 150.01(16) . 6_557 ?
 S1 Fe3 Fe2 54.43(10) . 2_565 ?
 S1 Fe3 Fe2 54.43(10) . 2 ?
 S1 Fe3 Fe2 149.73(14) . 1_556 ?
 S1 Fe3 Fe5 53.67(10) . 2 ?
 S1 Fe3 Fe5 53.67(10) . 2_565 ?
 S1 Fe3 S2 105.51(15) . 2_565 ?
 S1 Fe3 S2 105.51(15) . 2 ?
 S1 Fe3 S3 105.38(15) . 2_565 ?
 S1 Fe3 S3 105.38(15) . 2 ?
 S2 Fe3 Fe1 55.66(10) 2_565 6_557 ?
 S2 Fe3 Fe1 55.66(10) 2 6_557 ?
 S2 Fe3 Fe2 96.00(13) 2_565 1_556 ?
 S2 Fe3 Fe2 51.08(11) 2_565 2_565 ?
 S2 Fe3 Fe2 96.00(13) 2 1_556 ?
 S2 Fe3 Fe2 101.30(14) 2 2_565 ?
 S2 Fe3 Fe2 101.30(14) 2_565 2 ?
 S2 Fe3 Fe2 51.08(11) 2 2 ?
 S2 Fe3 Fe5 92.70(8) 2 2 ?
 S2 Fe3 Fe5 92.70(9) 2_565 2_565 ?
 S2 Fe3 Fe5 158.59(17) 2_565 2 ?
 S2 Fe3 Fe5 158.59(17) 2 2_565 ?
 S2 Fe3 S2 88.37(16) 2 2_565 ?
 S3 Fe3 Fe1 95.90(14) 2 6_557 ?
 S3 Fe3 Fe1 95.90(14) 2_565 6_557 ?
 S3 Fe3 Fe2 55.63(10) 2 1_556 ?
 S3 Fe3 Fe2 159.81(17) 2_565 2 ?
 S3 Fe3 Fe2 159.81(17) 2 2_565 ?
 S3 Fe3 Fe2 55.63(10) 2_565 1_556 ?
 S3 Fe3 Fe2 96.51(8) 2 2 ?
 S3 Fe3 Fe2 96.51(8) 2_565 2_565 ?
 S3 Fe3 Fe5 105.60(14) 2_565 2 ?
 S3 Fe3 Fe5 105.60(14) 2 2_565 ?
 S3 Fe3 Fe5 51.98(13) 2_565 2_565 ?
 S3 Fe3 Fe5 51.98(13) 2 2 ?
 S3 Fe3 S2 149.1(2) 2 2_565 ?
 S3 Fe3 S2 83.42(12) 2 2 ?
 S3 Fe3 S2 83.42(12) 2_565 2_565 ?
 S3 Fe3 S2 149.1(2) 2_565 2 ?
 S3 Fe3 S3 88.49(15) 2_565 2 ?
 Fe2 Fe4 Fe2 72.04(9) 2_565 2 ?
 Fe4 Fe4 Fe2 114.36(16) 5_556 2_565 ?
 Fe4 Fe4 Fe2 73.19(9) 5_566 2_565 ?
 Fe4 Fe4 Fe2 73.19(9) 5_556 2 ?
 Fe4 Fe4 Fe2 114.36(16) 5_566 2 ?
 Fe4 Fe4 Fe4 73.27(15) 5_556 5_566 ?
 Fe5 Fe4 Fe2 142.50(14) 5_556 2_565 ?
 Fe5 Fe4 Fe2 142.50(14) 5_566 2 ?
 Fe5 Fe4 Fe2 93.46(7) 5_566 2_565 ?
 Fe5 Fe4 Fe2 93.46(7) 5_556 2 ?
 Fe5 Fe4 Fe4 92.80(9) 5_566 5_566 ?
 Fe5 Fe4 Fe4 142.44(17) 5_566 5_556 ?
 Fe5 Fe4 Fe4 142.44(17) 5_556 5_566 ?
 Fe5 Fe4 Fe4 92.80(10) 5_556 5_556 ?
 Fe5 Fe4 Fe5 77.11(11) 5_566 5_556 ?
 S2 Fe4 Fe2 49.91(10) 2_565 2_565 ?
 S2 Fe4 Fe2 97.57(11) 2_565 2 ?
 S2 Fe4 Fe2 97.57(11) 2 2_565 ?
 S2 Fe4 Fe2 49.91(10) 2 2 ?
 S2 Fe4 Fe4 164.21(19) 2_565 5_556 ?
 S2 Fe4 Fe4 164.21(19) 2 5_566 ?
 S2 Fe4 Fe4 100.08(8) 2_565 5_566 ?
 S2 Fe4 Fe4 100.08(8) 2 5_556 ?
 S2 Fe4 Fe5 50.40(12) 2_565 5_566 ?
 S2 Fe4 Fe5 100.65(16) 2 5_566 ?
 S2 Fe4 Fe5 100.65(16) 2_565 5_556 ?
 S2 Fe4 Fe5 50.40(12) 2 5_556 ?
 S2 Fe4 S2 82.54(16) 2_565 2 ?
 S2 Fe4 S3 87.72(11) 2_565 5_566 ?
 S2 Fe4 S3 87.72(11) 2 5_556 ?
 S2 Fe4 S3 146.10(18) 2_565 5_556 ?
 S2 Fe4 S3 146.10(18) 2 5_566 ?
 S3 Fe4 Fe2 55.35(10) . 2_565 ?
 S3 Fe4 Fe2 163.98(16) 5_566 2 ?
 S3 Fe4 Fe2 100.71(7) 5_556 2 ?
 S3 Fe4 Fe2 163.98(16) 5_556 2_565 ?
 S3 Fe4 Fe2 100.71(7) 5_566 2_565 ?
 S3 Fe4 Fe2 55.35(10) . 2 ?
 S3 Fe4 Fe4 49.65(11) 5_566 5_566 ?
 S3 Fe4 Fe4 59.03(14) . 5_566 ?
 S3 Fe4 Fe4 98.01(15) 5_556 5_566 ?
 S3 Fe4 Fe4 59.03(14) . 5_556 ?
 S3 Fe4 Fe4 49.65(11) 5_556 5_556 ?
 S3 Fe4 Fe4 98.01(15) 5_566 5_556 ?
 S3 Fe4 Fe5 141.39(6) . 5_556 ?
 S3 Fe4 Fe5 100.44(13) 5_556 5_566 ?
 S3 Fe4 Fe5 141.39(6) . 5_566 ?
 S3 Fe4 Fe5 100.44(13) 5_566 5_556 ?
 S3 Fe4 Fe5 50.16(12) 5_566 5_566 ?
 S3 Fe4 Fe5 50.16(12) 5_556 5_556 ?
 S3 Fe4 S2 105.21(14) . 2 ?
 S3 Fe4 S2 105.21(14) . 2_565 ?
 S3 Fe4 S3 108.68(14) . 5_566 ?
 S3 Fe4 S3 108.68(14) . 5_556 ?
 S3 Fe4 S3 82.49(14) 5_556 5_566 ?
 Fe1 Fe5 Fe1 77.53(11) 2_554 2_564 ?
 Fe1 Fe5 Fe1 61.18(9) 2_564 6_556 ?
 Fe1 Fe5 Fe1 61.18(9) 2_554 6_556 ?
 Fe1 Fe5 Fe2 104.92(12) 2_564 . ?
 Fe1 Fe5 Fe2 104.92(12) 2_554 . ?
 Fe1 Fe5 Fe2 57.47(9) 6_556 . ?
 Fe1 Fe5 Fe4 119.29(14) 2_554 5_566 ?
 Fe1 Fe5 Fe4 73.06(10) 2_554 5_556 ?
 Fe1 Fe5 Fe4 119.29(14) 2_564 5_556 ?
 Fe1 Fe5 Fe4 73.06(10) 2_564 5_566 ?
 Fe3 Fe5 Fe1 165.21(17) 2_554 2_564 ?
 Fe3 Fe5 Fe1 104.67(10) 2_554 6_556 ?
 Fe3 Fe5 Fe1 104.67(10) 2_564 6_556 ?
 Fe3 Fe5 Fe1 165.21(17) 2_564 2_554 ?
 Fe3 Fe5 Fe1 99.95(6) 2_564 2_564 ?
 Fe3 Fe5 Fe1 99.95(6) 2_554 2_554 ?
 Fe3 Fe5 Fe2 61.33(8) 2_564 . ?
 Fe3 Fe5 Fe2 61.33(8) 2_554 . ?
 Fe3 Fe5 Fe3 78.71(11) 2_564 2_554 ?
 Fe3 Fe5 Fe4 119.83(15) 2_554 5_566 ?
 Fe3 Fe5 Fe4 119.83(15) 2_564 5_556 ?
 Fe3 Fe5 Fe4 72.96(10) 2_554 5_556 ?
 Fe3 Fe5 Fe4 72.96(10) 2_564 5_566 ?
 Fe4 Fe5 Fe1 133.23(9) 5_566 6_556 ?
 Fe4 Fe5 Fe1 133.23(9) 5_556 6_556 ?
 Fe4 Fe5 Fe2 133.35(9) 5_556 . ?
 Fe4 Fe5 Fe2 133.35(9) 5_566 . ?
 Fe4 Fe5 Fe4 77.11(11) 5_566 5_556 ?
 S1 Fe5 Fe1 112.20(18) 2_564 2_554 ?
 S1 Fe5 Fe1 56.68(12) 2_554 2_554 ?
 S1 Fe5 Fe1 56.68(12) 2_564 2_564 ?
 S1 Fe5 Fe1 112.20(18) 2_554 2_564 ?
 S1 Fe5 Fe1 53.90(12) 2_564 6_556 ?
 S1 Fe5 Fe1 53.90(12) 2_554 6_556 ?
 S1 Fe5 Fe2 53.87(11) 2_564 . ?
 S1 Fe5 Fe2 53.87(11) 2_554 . ?
 S1 Fe5 Fe3 56.17(12) 2_554 2_554 ?
 S1 Fe5 Fe3 112.47(16) 2_564 2_554 ?
 S1 Fe5 Fe3 56.17(12) 2_564 2_564 ?
 S1 Fe5 Fe3 112.47(16) 2_554 2_564 ?
 S1 Fe5 Fe4 93.68(9) 2_564 5_566 ?
 S1 Fe5 Fe4 170.79(14) 2_564 5_556 ?
 S1 Fe5 Fe4 93.68(9) 2_554 5_556 ?
 S1 Fe5 Fe4 170.79(14) 2_554 5_566 ?
 S1 Fe5 S1 95.5(2) 2_554 2_564 ?
 S2 Fe5 Fe1 57.97(12) 6_556 2_554 ?
 S2 Fe5 Fe1 57.97(12) 6_556 2_564 ?
 S2 Fe5 Fe1 98.96(16) 6_556 6_556 ?
 S2 Fe5 Fe2 156.42(18) 6_556 . ?
 S2 Fe5 Fe3 133.02(11) 6_556 2_554 ?
 S2 Fe5 Fe3 133.02(11) 6_556 2_564 ?
 S2 Fe5 Fe4 61.35(11) 6_556 5_556 ?
 S2 Fe5 Fe4 61.35(11) 6_556 5_566 ?
 S2 Fe5 S1 114.29(16) 6_556 2_554 ?
 S2 Fe5 S1 114.29(16) 6_556 2_564 ?
 S3 Fe5 Fe1 133.36(10) . 2_554 ?
 S3 Fe5 Fe1 133.36(10) . 2_564 ?
 S3 Fe5 Fe1 156.47(15) . 6_556 ?
 S3 Fe5 Fe2 99.01(14) . . ?
 S3 Fe5 Fe3 58.41(10) . 2_564 ?
 S3 Fe5 Fe3 58.41(10) . 2_554 ?
 S3 Fe5 Fe4 61.49(12) . 5_566 ?
 S3 Fe5 Fe4 61.49(12) . 5_556 ?
 S3 Fe5 S1 114.27(14) . 2_564 ?
 S3 Fe5 S1 114.27(14) . 2_554 ?
 S3 Fe5 S2 104.6(2) . 6_556 ?
 Fe1 S1 Fe1 90.40(17) 5_656 5_666 ?
 Fe1 S1 Fe1 72.63(14) 5_666 . ?
 Fe1 S1 Fe1 72.63(14) 5_656 . ?
 Fe1 S1 Fe2 70.55(10) 5_666 2_565 ?
 Fe1 S1 Fe2 131.0(2) 5_656 2_565 ?
 Fe1 S1 Fe2 135.46(8) . 2 ?
 Fe1 S1 Fe2 70.55(10) 5_656 2 ?
 Fe1 S1 Fe2 131.0(2) 5_666 2 ?
 Fe1 S1 Fe2 135.46(8) . 2_565 ?
 Fe2 S1 Fe2 88.34(16) 2 2_565 ?
 Fe3 S1 Fe1 134.60(9) . 5_656 ?
 Fe3 S1 Fe1 134.60(9) . 5_666 ?
 Fe3 S1 Fe1 119.85(18) . . ?
 Fe3 S1 Fe2 73.44(12) . 2_565 ?
 Fe3 S1 Fe2 73.44(12) . 2 ?
 Fe5 S1 Fe1 70.47(13) 2_565 . ?
 Fe5 S1 Fe1 142.9(2) 2 5_666 ?
 Fe5 S1 Fe1 70.47(13) 2 . ?
 Fe5 S1 Fe1 75.35(11) 2_565 5_666 ?
 Fe5 S1 Fe1 75.35(11) 2 5_656 ?
 Fe5 S1 Fe1 142.9(2) 2_565 5_656 ?
 Fe5 S1 Fe2 76.66(9) 2_565 2_565 ?
 Fe5 S1 Fe2 76.66(9) 2 2 ?
 Fe5 S1 Fe2 143.2(2) 2_565 2 ?
 Fe5 S1 Fe2 143.2(2) 2 2_565 ?
 Fe5 S1 Fe3 70.16(15) 2_565 . ?
 Fe5 S1 Fe3 70.16(14) 2 . ?
 Fe5 S1 Fe5 95.5(2) 2_565 2 ?
 Fe1 S2 Fe1 88.12(16) 5_666 5_656 ?
 Fe1 S2 Fe4 80.31(11) 5_666 2_564 ?
 Fe1 S2 Fe4 80.31(11) 5_656 2_554 ?
 Fe1 S2 Fe4 138.51(19) 5_666 2_554 ?
 Fe1 S2 Fe4 138.51(19) 5_656 2_564 ?
 Fe2 S2 Fe1 135.32(8) . 5_666 ?
 Fe2 S2 Fe1 135.32(8) . 5_656 ?
 Fe2 S2 Fe3 74.21(13) . 2_554 ?
 Fe2 S2 Fe3 74.21(13) . 2_564 ?
 Fe2 S2 Fe4 72.07(14) . 2_554 ?
 Fe2 S2 Fe4 72.07(14) . 2_564 ?
 Fe3 S2 Fe1 127.5(2) 2_554 5_666 ?
 Fe3 S2 Fe1 68.88(10) 2_564 5_666 ?
 Fe3 S2 Fe1 68.88(10) 2_554 5_656 ?
 Fe3 S2 Fe1 127.5(2) 2_564 5_656 ?
 Fe3 S2 Fe3 88.37(16) 2_554 2_564 ?
 Fe3 S2 Fe4 84.91(9) 2_564 2_564 ?
 Fe3 S2 Fe4 84.91(9) 2_554 2_554 ?
 Fe3 S2 Fe4 146.2(2) 2_554 2_564 ?
 Fe3 S2 Fe4 146.2(2) 2_564 2_554 ?
 Fe4 S2 Fe4 82.54(16) 2_554 2_564 ?
 Fe5 S2 Fe1 70.33(13) 6_656 5_656 ?
 Fe5 S2 Fe1 70.33(13) 6_656 5_666 ?
 Fe5 S2 Fe2 126.3(2) 6_656 . ?
 Fe5 S2 Fe3 134.10(9) 6_656 2_554 ?
 Fe5 S2 Fe3 134.10(9) 6_656 2_564 ?
 Fe5 S2 Fe4 68.24(13) 6_656 2_554 ?
 Fe5 S2 Fe4 68.24(13) 6_656 2_564 ?
 Fe2 S3 Fe2 87.20(15) 2_565 2 ?
 Fe2 S3 Fe4 85.42(9) 2 5_556 ?
 Fe2 S3 Fe4 146.0(2) 2_565 5_556 ?
 Fe2 S3 Fe4 85.42(9) 2_565 5_566 ?
 Fe2 S3 Fe4 146.0(2) 2 5_566 ?
 Fe3 S3 Fe2 69.70(11) 2_554 2 ?
 Fe3 S3 Fe2 128.0(2) 2_564 2 ?
 Fe3 S3 Fe2 69.70(11) 2_564 2_565 ?
 Fe3 S3 Fe2 128.0(2) 2_554 2_565 ?
 Fe3 S3 Fe3 88.49(15) 2_554 2_564 ?
 Fe3 S3 Fe4 137.9(2) 2_554 5_566 ?
 Fe3 S3 Fe4 79.72(10) 2_564 5_566 ?
 Fe3 S3 Fe4 79.72(10) 2_554 5_556 ?
 Fe3 S3 Fe4 137.9(2) 2_564 5_556 ?
 Fe4 S3 Fe2 74.75(14) . 2 ?
 Fe4 S3 Fe2 74.75(14) . 2_565 ?
 Fe4 S3 Fe3 135.40(8) . 2_554 ?
 Fe4 S3 Fe3 135.40(8) . 2_564 ?
 Fe4 S3 Fe4 82.49(14) 5_556 5_566 ?
 Fe4 S3 Fe4 71.32(14) . 5_556 ?
 Fe4 S3 Fe4 71.32(14) . 5_566 ?
 Fe5 S3 Fe2 134.62(9) . 2 ?
 Fe5 S3 Fe2 134.62(9) . 2_565 ?
 Fe5 S3 Fe3 69.61(13) . 2_564 ?
 Fe5 S3 Fe3 69.61(13) . 2_554 ?
 Fe5 S3 Fe4 68.35(12) . 5_556 ?
 Fe5 S3 Fe4 68.35(12) . 5_566 ?
 Fe5 S3 Fe4 125.4(2) . . ?

# start Validation Reply Form
_vrf_PLAT029_0015_0001
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.581 Why?  
RESPONSE: This measurement was performed at high pressure which, due to the high pressure apparatus, limits the theta range. Indeed, the diamond anvil cell metallic body typically shadows more than 60% of the reflections.
;
_vrf_PLAT088_0015_0001
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.48 Note  
RESPONSE: This measurement was performed at high pressure which, due to the high pressure apparatus, limits the theta range. Indeed, the diamond anvil cell metallic body typically shadows more than 60% of the reflections.
;
_vrf_PLAT911_0015_0001
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        135 Report
RESPONSE: This measurement was performed at high pressure which, due to the high pressure apparatus, limits the theta range. Indeed, the diamond anvil cell metallic body typically shadows more than 60% of the reflections.
;
# end Validation Reply Form

_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
;
