data_0004_0001
_audit_creation_date               2024-05-21
_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           'Fe4.115 S3'
_chemical_formula_sum              'Fe4.11 S3'
_chemical_formula_weight           325.44
_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                     10.897(5)
_cell_length_b                     3.1252(12)
_cell_length_c                     9.515(18)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       324.0(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      152
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        17.4670
_cell_measurement_theta_min        4.0840
_shelx_estimated_absorpt_T_max     0.948
_shelx_estimated_absorpt_T_min     0.940
_exptl_absorpt_coefficient_mu      4.182
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.35718
_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      6.671
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               619
_exptl_crystal_size_max            0.015
_exptl_crystal_size_mid            0.013
_exptl_crystal_size_min            0.013
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0199
_diffrn_reflns_av_unetI/netI       0.1292
_diffrn_reflns_Laue_measured_fraction_full  0.394
_diffrn_reflns_Laue_measured_fraction_max  0.250
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         4
_diffrn_reflns_limit_k_min         -4
_diffrn_reflns_limit_l_max         7
_diffrn_reflns_limit_l_min         -6
_diffrn_reflns_number              571
_diffrn_reflns_point_group_measured_fraction_full  0.394
_diffrn_reflns_point_group_measured_fraction_max  0.250
_diffrn_reflns_theta_full          14.241
_diffrn_reflns_theta_max           20.996
_diffrn_reflns_theta_min           3.959
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   13.3333
_diffrn_measured_fraction_theta_full  0.394
_diffrn_measured_fraction_theta_max  0.250
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -27.50  30.00   0.50    1.00    --    0.00   0.00   0.00  115
;
_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                  204
_reflns_number_total               259
_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      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.861
_refine_diff_density_min           -1.023
_refine_diff_density_rms           0.216
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.157
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       47
_refine_ls_number_reflns           259
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0734
_refine_ls_R_factor_gt             0.0580
_refine_ls_restrained_S_all        1.143
_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)+1.7319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1571
_refine_ls_wR_factor_ref           0.1915
_refine_special_details            ?
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(S3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_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 0.5700(2) 0.250000 0.5822(4) 0.0330(18) Uani 1 2 d S T P . .
 Fe2 Fe 0.2731(3) 0.250000 0.0691(5) 0.0263(18) Uani 1 2 d S T P . .
 Fe3 Fe 0.2847(2) 0.250000 0.7910(5) 0.0292(18) Uani 1 2 d S T P . .
 Fe4 Fe 0.0248(2) 0.250000 0.6203(5) 0.0361(16) Uani 1 2 d S T P . .
 Fe5 Fe 0.0632(19) 0.250000 0.211(4) 0.033(7) Uiso 0.115(12) 2 d S . . . .
 S1 S 0.3726(4) 0.250000 0.5862(8) 0.035(3) Uani 1 2 d S T P . .
 S2 S 0.3757(4) 0.250000 0.2642(8) 0.036(3) Uani 1 2 d S T P . .
 S3 S 0.1277(4) 0.250000 0.4200(7) 0.034(2) Uani 1 2 d S TU 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 2.686(6) 5_666 ?
 Fe1 Fe1 2.686(6) 5_656 ?
 Fe1 Fe2 2.640(5) 6_656 ?
 Fe1 Fe3 2.633(4) 6_657 ?
 Fe1 Fe5 2.79(4) 6_656 ?
 Fe1 Fe5 2.46(2) 2_565 ?
 Fe1 Fe5 2.46(2) 2 ?
 Fe1 S1 2.324(6) 5_666 ?
 Fe1 S1 2.324(6) 5_656 ?
 Fe1 S1 2.152(5) . ?
 Fe1 S2 2.220(6) 5_656 ?
 Fe1 S2 2.220(6) 5_666 ?
 Fe2 Fe3 2.649(8) 1_554 ?
 Fe2 Fe3 2.701(6) 2_554 ?
 Fe2 Fe3 2.701(6) 2_564 ?
 Fe2 Fe4 2.744(4) 2_554 ?
 Fe2 Fe4 2.744(4) 2_564 ?
 Fe2 Fe5 2.66(3) . ?
 Fe2 S1 2.233(4) 2_564 ?
 Fe2 S1 2.233(4) 2_554 ?
 Fe2 S2 2.168(8) . ?
 Fe2 S3 2.371(6) 2_564 ?
 Fe2 S3 2.371(6) 2_554 ?
 Fe3 Fe4 2.749(4) 6_657 ?
 Fe3 Fe5 2.401(19) 2 ?
 Fe3 Fe5 2.401(19) 2_565 ?
 Fe3 S1 2.172(8) . ?
 Fe3 S2 2.359(4) 2 ?
 Fe3 S2 2.359(4) 2_565 ?
 Fe3 S3 2.204(6) 2_565 ?
 Fe3 S3 2.204(5) 2 ?
 Fe4 Fe4 2.823(9) 5_556 ?
 Fe4 Fe4 2.823(9) 5_566 ?
 Fe4 Fe5 2.44(3) 5_566 ?
 Fe4 Fe5 2.44(3) 5_556 ?
 Fe4 S2 2.344(6) 2 ?
 Fe4 S2 2.344(6) 2_565 ?
 Fe4 S3 2.211(8) . ?
 Fe4 S3 2.313(4) 5_556 ?
 Fe4 S3 2.313(4) 5_566 ?
 Fe5 S1 2.08(2) 2_564 ?
 Fe5 S1 2.08(2) 2_554 ?
 Fe5 S2 2.06(2) 6_556 ?
 Fe5 S3 2.11(4) . ?

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 71.14(18) 5_656 5_666 ?
 Fe1 Fe1 Fe5 53.3(3) 5_656 6_656 ?
 Fe1 Fe1 Fe5 53.3(3) 5_666 6_656 ?
 Fe2 Fe1 Fe1 99.1(2) 6_656 5_666 ?
 Fe2 Fe1 Fe1 99.1(2) 6_656 5_656 ?
 Fe2 Fe1 Fe5 58.5(5) 6_656 6_656 ?
 Fe3 Fe1 Fe1 140.50(10) 6_657 5_656 ?
 Fe3 Fe1 Fe1 140.50(10) 6_657 5_666 ?
 Fe3 Fe1 Fe2 60.32(17) 6_657 6_656 ?
 Fe3 Fe1 Fe5 118.8(4) 6_657 6_656 ?
 Fe5 Fe1 Fe1 65.5(8) 2_565 5_666 ?
 Fe5 Fe1 Fe1 109.0(6) 2_565 5_656 ?
 Fe5 Fe1 Fe1 109.0(6) 2 5_666 ?
 Fe5 Fe1 Fe1 65.5(8) 2 5_656 ?
 Fe5 Fe1 Fe2 140.0(4) 2_565 6_656 ?
 Fe5 Fe1 Fe2 140.0(4) 2 6_656 ?
 Fe5 Fe1 Fe3 107.2(7) 2 6_657 ?
 Fe5 Fe1 Fe3 107.2(7) 2_565 6_657 ?
 Fe5 Fe1 Fe5 78.9(9) 2 2_565 ?
 Fe5 Fe1 Fe5 118.9(8) 2_565 6_656 ?
 Fe5 Fe1 Fe5 118.9(8) 2 6_656 ?
 S1 Fe1 Fe1 98.2(3) 5_656 5_666 ?
 S1 Fe1 Fe1 56.11(17) . 5_666 ?
 S1 Fe1 Fe1 98.2(3) 5_666 5_656 ?
 S1 Fe1 Fe1 50.23(15) 5_656 5_656 ?
 S1 Fe1 Fe1 56.11(17) . 5_656 ?
 S1 Fe1 Fe1 50.23(15) 5_666 5_666 ?
 S1 Fe1 Fe2 148.0(3) . 6_656 ?
 S1 Fe1 Fe2 53.01(13) 5_656 6_656 ?
 S1 Fe1 Fe2 53.01(13) 5_666 6_656 ?
 S1 Fe1 Fe3 94.39(17) 5_656 6_657 ?
 S1 Fe1 Fe3 94.39(17) 5_666 6_657 ?
 S1 Fe1 Fe3 151.7(3) . 6_657 ?
 S1 Fe1 Fe5 158.4(7) 5_666 2 ?
 S1 Fe1 Fe5 53.2(5) . 2_565 ?
 S1 Fe1 Fe5 47.0(2) 5_666 6_656 ?
 S1 Fe1 Fe5 89.5(5) . 6_656 ?
 S1 Fe1 Fe5 47.0(2) 5_656 6_656 ?
 S1 Fe1 Fe5 94.3(6) 5_666 2_565 ?
 S1 Fe1 Fe5 53.2(5) . 2 ?
 S1 Fe1 Fe5 158.4(7) 5_656 2_565 ?
 S1 Fe1 Fe5 94.3(6) 5_656 2 ?
 S1 Fe1 S1 106.34(18) . 5_656 ?
 S1 Fe1 S1 106.34(18) . 5_666 ?
 S1 Fe1 S1 84.5(3) 5_656 5_666 ?
 S1 Fe1 S2 104.8(2) . 5_656 ?
 S1 Fe1 S2 104.8(2) . 5_666 ?
 S2 Fe1 Fe1 97.19(14) 5_656 5_656 ?
 S2 Fe1 Fe1 160.76(19) 5_656 5_666 ?
 S2 Fe1 Fe1 160.76(19) 5_666 5_656 ?
 S2 Fe1 Fe1 97.19(14) 5_666 5_666 ?
 S2 Fe1 Fe2 97.81(17) 5_666 6_656 ?
 S2 Fe1 Fe2 97.81(17) 5_656 6_656 ?
 S2 Fe1 Fe3 57.43(14) 5_656 6_657 ?
 S2 Fe1 Fe3 57.43(14) 5_666 6_657 ?
 S2 Fe1 Fe5 51.8(6) 5_666 2_565 ?
 S2 Fe1 Fe5 106.0(8) 5_656 2_565 ?
 S2 Fe1 Fe5 51.8(6) 5_656 2 ?
 S2 Fe1 Fe5 106.0(8) 5_666 2 ?
 S2 Fe1 Fe5 131.7(2) 5_666 6_656 ?
 S2 Fe1 Fe5 131.7(2) 5_656 6_656 ?
 S2 Fe1 S1 84.8(2) 5_666 5_666 ?
 S2 Fe1 S1 148.8(2) 5_666 5_656 ?
 S2 Fe1 S1 148.8(2) 5_656 5_666 ?
 S2 Fe1 S1 84.8(2) 5_656 5_656 ?
 S2 Fe1 S2 89.5(3) 5_666 5_656 ?
 Fe1 Fe2 Fe3 103.35(14) 6_556 2_554 ?
 Fe1 Fe2 Fe3 103.35(14) 6_556 2_564 ?
 Fe1 Fe2 Fe3 59.71(13) 6_556 1_554 ?
 Fe1 Fe2 Fe4 140.31(13) 6_556 2_564 ?
 Fe1 Fe2 Fe4 140.31(13) 6_556 2_554 ?
 Fe1 Fe2 Fe5 63.6(8) 6_556 . ?
 Fe3 Fe2 Fe3 142.37(11) 1_554 2_564 ?
 Fe3 Fe2 Fe3 142.37(11) 1_554 2_554 ?
 Fe3 Fe2 Fe3 70.69(18) 2_564 2_554 ?
 Fe3 Fe2 Fe4 112.2(2) 2_554 2_564 ?
 Fe3 Fe2 Fe4 73.69(12) 2_564 2_564 ?
 Fe3 Fe2 Fe4 97.96(16) 1_554 2_554 ?
 Fe3 Fe2 Fe4 112.2(2) 2_564 2_554 ?
 Fe3 Fe2 Fe4 97.96(16) 1_554 2_564 ?
 Fe3 Fe2 Fe4 73.69(12) 2_554 2_554 ?
 Fe3 Fe2 Fe5 123.3(8) 1_554 . ?
 Fe4 Fe2 Fe4 69.41(11) 2_564 2_554 ?
 Fe5 Fe2 Fe3 53.2(5) . 2_554 ?
 Fe5 Fe2 Fe3 53.2(5) . 2_564 ?
 Fe5 Fe2 Fe4 126.9(5) . 2_554 ?
 Fe5 Fe2 Fe4 126.9(5) . 2_564 ?
 S1 Fe2 Fe1 56.22(17) 2_554 6_556 ?
 S1 Fe2 Fe1 56.22(17) 2_564 6_556 ?
 S1 Fe2 Fe3 96.1(2) 2_554 1_554 ?
 S1 Fe2 Fe3 100.5(2) 2_554 2_564 ?
 S1 Fe2 Fe3 96.1(2) 2_564 1_554 ?
 S1 Fe2 Fe3 100.5(2) 2_564 2_554 ?
 S1 Fe2 Fe3 51.2(2) 2_554 2_554 ?
 S1 Fe2 Fe3 51.2(2) 2_564 2_564 ?
 S1 Fe2 Fe4 162.9(3) 2_554 2_564 ?
 S1 Fe2 Fe4 162.9(3) 2_564 2_554 ?
 S1 Fe2 Fe4 99.16(10) 2_564 2_564 ?
 S1 Fe2 Fe4 99.16(10) 2_554 2_554 ?
 S1 Fe2 Fe5 49.6(3) 2_564 . ?
 S1 Fe2 Fe5 49.6(3) 2_554 . ?
 S1 Fe2 S1 88.81(19) 2_554 2_564 ?
 S1 Fe2 S3 145.9(3) 2_554 2_564 ?
 S1 Fe2 S3 84.63(17) 2_564 2_564 ?
 S1 Fe2 S3 145.9(3) 2_564 2_554 ?
 S1 Fe2 S3 84.63(17) 2_554 2_554 ?
 S2 Fe2 Fe1 154.1(2) . 6_556 ?
 S2 Fe2 Fe3 56.70(17) . 2_554 ?
 S2 Fe2 Fe3 146.2(2) . 1_554 ?
 S2 Fe2 Fe3 56.70(17) . 2_564 ?
 S2 Fe2 Fe4 55.51(16) . 2_564 ?
 S2 Fe2 Fe4 55.51(16) . 2_554 ?
 S2 Fe2 Fe5 90.5(8) . . ?
 S2 Fe2 S1 107.7(2) . 2_564 ?
 S2 Fe2 S1 107.7(2) . 2_554 ?
 S2 Fe2 S3 106.1(2) . 2_554 ?
 S2 Fe2 S3 106.1(2) . 2_564 ?
 S3 Fe2 Fe1 93.2(2) 2_554 6_556 ?
 S3 Fe2 Fe1 93.2(2) 2_564 6_556 ?
 S3 Fe2 Fe3 101.12(16) 2_554 2_554 ?
 S3 Fe2 Fe3 162.8(2) 2_554 2_564 ?
 S3 Fe2 Fe3 101.12(16) 2_564 2_564 ?
 S3 Fe2 Fe3 51.71(18) 2_564 1_554 ?
 S3 Fe2 Fe3 51.71(18) 2_554 1_554 ?
 S3 Fe2 Fe3 162.8(2) 2_564 2_554 ?
 S3 Fe2 Fe4 50.58(19) 2_554 2_554 ?
 S3 Fe2 Fe4 96.62(18) 2_564 2_554 ?
 S3 Fe2 Fe4 50.58(19) 2_564 2_564 ?
 S3 Fe2 Fe4 96.62(18) 2_554 2_564 ?
 S3 Fe2 Fe5 134.2(3) 2_564 . ?
 S3 Fe2 Fe5 134.2(3) 2_554 . ?
 S3 Fe2 S3 82.4(3) 2_554 2_564 ?
 Fe1 Fe3 Fe2 98.68(14) 6_557 2_565 ?
 Fe1 Fe3 Fe2 59.97(14) 6_557 1_556 ?
 Fe1 Fe3 Fe2 98.68(14) 6_557 2 ?
 Fe1 Fe3 Fe4 134.8(2) 6_557 6_657 ?
 Fe2 Fe3 Fe2 70.69(18) 2 2_565 ?
 Fe2 Fe3 Fe2 140.31(11) 1_556 2 ?
 Fe2 Fe3 Fe2 140.31(11) 1_556 2_565 ?
 Fe2 Fe3 Fe4 74.87(18) 1_556 6_657 ?
 Fe2 Fe3 Fe4 117.51(15) 2_565 6_657 ?
 Fe2 Fe3 Fe4 117.51(15) 2 6_657 ?
 Fe5 Fe3 Fe1 139.3(4) 2 6_557 ?
 Fe5 Fe3 Fe1 139.3(4) 2_565 6_557 ?
 Fe5 Fe3 Fe2 106.9(9) 2_565 2 ?
 Fe5 Fe3 Fe2 62.4(8) 2 2 ?
 Fe5 Fe3 Fe2 110.4(9) 2_565 1_556 ?
 Fe5 Fe3 Fe2 110.4(9) 2 1_556 ?
 Fe5 Fe3 Fe2 62.4(8) 2_565 2_565 ?
 Fe5 Fe3 Fe2 106.9(9) 2 2_565 ?
 Fe5 Fe3 Fe4 56.0(7) 2 6_657 ?
 Fe5 Fe3 Fe4 56.0(7) 2_565 6_657 ?
 Fe5 Fe3 Fe5 81.2(8) 2_565 2 ?
 S1 Fe3 Fe1 143.4(2) . 6_557 ?
 S1 Fe3 Fe2 53.21(16) . 2_565 ?
 S1 Fe3 Fe2 156.60(19) . 1_556 ?
 S1 Fe3 Fe2 53.21(16) . 2 ?
 S1 Fe3 Fe4 81.7(2) . 6_657 ?
 S1 Fe3 Fe5 54.0(8) . 2_565 ?
 S1 Fe3 Fe5 54.0(8) . 2 ?
 S1 Fe3 S2 103.3(2) . 2_565 ?
 S1 Fe3 S2 103.3(2) . 2 ?
 S1 Fe3 S3 108.0(2) . 2_565 ?
 S1 Fe3 S3 108.0(2) . 2 ?
 S2 Fe3 Fe1 52.45(16) 2 6_557 ?
 S2 Fe3 Fe1 52.45(16) 2_565 6_557 ?
 S2 Fe3 Fe2 97.2(2) 2 2_565 ?
 S2 Fe3 Fe2 97.2(2) 2_565 2 ?
 S2 Fe3 Fe2 94.1(2) 2_565 1_556 ?
 S2 Fe3 Fe2 94.1(2) 2 1_556 ?
 S2 Fe3 Fe2 50.17(19) 2_565 2_565 ?
 S2 Fe3 Fe2 50.17(19) 2 2 ?
 S2 Fe3 Fe4 137.62(12) 2 6_657 ?
 S2 Fe3 Fe4 137.62(12) 2_565 6_657 ?
 S2 Fe3 Fe5 92.7(4) 2_565 2_565 ?
 S2 Fe3 Fe5 92.7(4) 2 2 ?
 S2 Fe3 Fe5 155.3(10) 2 2_565 ?
 S2 Fe3 Fe5 155.3(10) 2_565 2 ?
 S2 Fe3 S2 82.96(17) 2 2_565 ?
 S3 Fe3 Fe1 97.4(2) 2_565 6_557 ?
 S3 Fe3 Fe1 97.4(2) 2 6_557 ?
 S3 Fe3 Fe2 161.1(2) 2 2_565 ?
 S3 Fe3 Fe2 57.6(2) 2 1_556 ?
 S3 Fe3 Fe2 161.1(2) 2_565 2 ?
 S3 Fe3 Fe2 97.23(17) 2 2 ?
 S3 Fe3 Fe2 57.6(2) 2_565 1_556 ?
 S3 Fe3 Fe2 97.23(17) 2_565 2_565 ?
 S3 Fe3 Fe4 54.35(14) 2_565 6_657 ?
 S3 Fe3 Fe4 54.35(14) 2 6_657 ?
 S3 Fe3 Fe5 109.8(6) 2_565 2 ?
 S3 Fe3 Fe5 54.3(9) 2_565 2_565 ?
 S3 Fe3 Fe5 54.3(9) 2 2 ?
 S3 Fe3 Fe5 109.8(6) 2 2_565 ?
 S3 Fe3 S2 84.91(16) 2_565 2_565 ?
 S3 Fe3 S2 148.3(3) 2 2_565 ?
 S3 Fe3 S2 84.91(16) 2 2 ?
 S3 Fe3 S2 148.3(3) 2_565 2 ?
 S3 Fe3 S3 90.3(3) 2_565 2 ?
 Fe2 Fe4 Fe2 69.41(11) 2_565 2 ?
 Fe2 Fe4 Fe3 144.92(7) 2_565 6_557 ?
 Fe2 Fe4 Fe3 144.92(7) 2 6_557 ?
 Fe2 Fe4 Fe4 109.0(2) 2 5_566 ?
 Fe2 Fe4 Fe4 72.23(13) 2_565 5_566 ?
 Fe2 Fe4 Fe4 109.0(2) 2_565 5_556 ?
 Fe2 Fe4 Fe4 72.23(13) 2 5_556 ?
 Fe3 Fe4 Fe4 93.83(15) 6_557 5_556 ?
 Fe3 Fe4 Fe4 93.83(15) 6_557 5_566 ?
 Fe4 Fe4 Fe4 67.2(2) 5_556 5_566 ?
 Fe5 Fe4 Fe2 93.9(4) 5_556 2 ?
 Fe5 Fe4 Fe2 142.9(7) 5_556 2_565 ?
 Fe5 Fe4 Fe2 142.9(7) 5_566 2 ?
 Fe5 Fe4 Fe2 93.9(4) 5_566 2_565 ?
 Fe5 Fe4 Fe3 54.8(5) 5_556 6_557 ?
 Fe5 Fe4 Fe3 54.8(5) 5_566 6_557 ?
 Fe5 Fe4 Fe4 144.4(6) 5_566 5_556 ?
 Fe5 Fe4 Fe4 144.4(6) 5_556 5_566 ?
 Fe5 Fe4 Fe4 95.9(7) 5_566 5_566 ?
 Fe5 Fe4 Fe4 95.9(7) 5_556 5_556 ?
 Fe5 Fe4 Fe5 79.8(11) 5_566 5_556 ?
 S2 Fe4 Fe2 49.67(19) 2 2 ?
 S2 Fe4 Fe2 96.43(16) 2_565 2 ?
 S2 Fe4 Fe2 96.43(16) 2 2_565 ?
 S2 Fe4 Fe2 49.67(19) 2_565 2_565 ?
 S2 Fe4 Fe3 105.1(2) 2_565 6_557 ?
 S2 Fe4 Fe3 105.1(2) 2 6_557 ?
 S2 Fe4 Fe4 158.6(3) 2_565 5_556 ?
 S2 Fe4 Fe4 101.14(16) 2 5_556 ?
 S2 Fe4 Fe4 101.14(16) 2_565 5_566 ?
 S2 Fe4 Fe4 158.6(3) 2 5_566 ?
 S2 Fe4 Fe5 103.0(7) 2_565 5_556 ?
 S2 Fe4 Fe5 103.0(7) 2 5_566 ?
 S2 Fe4 Fe5 50.9(5) 2 5_556 ?
 S2 Fe4 Fe5 50.9(5) 2_565 5_566 ?
 S2 Fe4 S2 83.6(3) 2_565 2 ?
 S3 Fe4 Fe2 158.8(3) 5_566 2 ?
 S3 Fe4 Fe2 55.94(15) . 2_565 ?
 S3 Fe4 Fe2 99.37(11) 5_566 2_565 ?
 S3 Fe4 Fe2 99.37(11) 5_556 2 ?
 S3 Fe4 Fe2 55.94(15) . 2 ?
 S3 Fe4 Fe2 158.8(3) 5_556 2_565 ?
 S3 Fe4 Fe3 50.73(14) 5_556 6_557 ?
 S3 Fe4 Fe3 138.4(2) . 6_557 ?
 S3 Fe4 Fe3 50.73(14) 5_566 6_557 ?
 S3 Fe4 Fe4 95.9(3) 5_566 5_556 ?
 S3 Fe4 Fe4 53.0(2) . 5_556 ?
 S3 Fe4 Fe4 49.79(18) 5_566 5_566 ?
 S3 Fe4 Fe4 53.0(2) . 5_566 ?
 S3 Fe4 Fe4 95.9(3) 5_556 5_566 ?
 S3 Fe4 Fe4 49.79(18) 5_556 5_556 ?
 S3 Fe4 Fe5 105.0(5) 5_556 5_566 ?
 S3 Fe4 Fe5 52.6(8) 5_556 5_556 ?
 S3 Fe4 Fe5 105.0(5) 5_566 5_556 ?
 S3 Fe4 Fe5 140.1(5) . 5_566 ?
 S3 Fe4 Fe5 52.6(8) 5_566 5_566 ?
 S3 Fe4 Fe5 140.1(5) . 5_556 ?
 S3 Fe4 S2 105.6(2) . 2_565 ?
 S3 Fe4 S2 88.78(16) 5_566 2_565 ?
 S3 Fe4 S2 88.78(16) 5_556 2 ?
 S3 Fe4 S2 151.6(3) 5_566 2 ?
 S3 Fe4 S2 105.6(2) . 2 ?
 S3 Fe4 S2 151.6(3) 5_556 2_565 ?
 S3 Fe4 S3 102.8(2) . 5_566 ?
 S3 Fe4 S3 102.8(2) . 5_556 ?
 S3 Fe4 S3 85.0(2) 5_556 5_566 ?
 Fe1 Fe5 Fe1 78.9(9) 2_554 2_564 ?
 Fe1 Fe5 Fe1 61.1(8) 2_564 6_556 ?
 Fe1 Fe5 Fe1 61.1(8) 2_554 6_556 ?
 Fe1 Fe5 Fe2 104.7(12) 2_554 . ?
 Fe1 Fe5 Fe2 104.7(12) 2_564 . ?
 Fe2 Fe5 Fe1 57.9(8) . 6_556 ?
 Fe3 Fe5 Fe1 168.0(17) 2_554 2_564 ?
 Fe3 Fe5 Fe1 107.3(10) 2_554 6_556 ?
 Fe3 Fe5 Fe1 168.0(17) 2_564 2_554 ?
 Fe3 Fe5 Fe1 98.7(2) 2_554 2_554 ?
 Fe3 Fe5 Fe1 107.3(10) 2_564 6_556 ?
 Fe3 Fe5 Fe1 98.7(2) 2_564 2_564 ?
 Fe3 Fe5 Fe2 64.3(5) 2_564 . ?
 Fe3 Fe5 Fe2 64.3(5) 2_554 . ?
 Fe3 Fe5 Fe3 81.2(8) 2_564 2_554 ?
 Fe3 Fe5 Fe4 118.7(15) 2_554 5_566 ?
 Fe3 Fe5 Fe4 118.7(15) 2_564 5_556 ?
 Fe3 Fe5 Fe4 69.3(6) 2_564 5_566 ?
 Fe3 Fe5 Fe4 69.3(6) 2_554 5_556 ?
 Fe4 Fe5 Fe1 132.0(8) 5_556 6_556 ?
 Fe4 Fe5 Fe1 120.2(9) 5_556 2_564 ?
 Fe4 Fe5 Fe1 71.9(4) 5_556 2_554 ?
 Fe4 Fe5 Fe1 120.2(9) 5_566 2_554 ?
 Fe4 Fe5 Fe1 71.9(4) 5_566 2_564 ?
 Fe4 Fe5 Fe1 132.0(8) 5_566 6_556 ?
 Fe4 Fe5 Fe2 132.4(6) 5_556 . ?
 Fe4 Fe5 Fe2 132.4(6) 5_566 . ?
 Fe4 Fe5 Fe4 79.8(11) 5_566 5_556 ?
 S1 Fe5 Fe1 112.9(17) 2_564 2_554 ?
 S1 Fe5 Fe1 55.8(6) 2_554 2_554 ?
 S1 Fe5 Fe1 54.6(9) 2_554 6_556 ?
 S1 Fe5 Fe1 55.8(6) 2_564 2_564 ?
 S1 Fe5 Fe1 54.6(9) 2_564 6_556 ?
 S1 Fe5 Fe1 112.9(17) 2_554 2_564 ?
 S1 Fe5 Fe2 54.6(7) 2_554 . ?
 S1 Fe5 Fe2 54.6(7) 2_564 . ?
 S1 Fe5 Fe3 115.9(10) 2_554 2_564 ?
 S1 Fe5 Fe3 115.9(10) 2_564 2_554 ?
 S1 Fe5 Fe3 57.4(4) 2_554 2_554 ?
 S1 Fe5 Fe3 57.4(4) 2_564 2_564 ?
 S1 Fe5 Fe4 171.3(13) 2_564 5_556 ?
 S1 Fe5 Fe4 91.5(3) 2_554 5_556 ?
 S1 Fe5 Fe4 91.5(3) 2_564 5_566 ?
 S1 Fe5 Fe4 171.3(13) 2_554 5_566 ?
 S1 Fe5 S1 97.1(15) 2_554 2_564 ?
 S1 Fe5 S3 115.2(9) 2_554 . ?
 S1 Fe5 S3 115.2(9) 2_564 . ?
 S2 Fe5 Fe1 58.0(6) 6_556 2_564 ?
 S2 Fe5 Fe1 58.0(6) 6_556 2_554 ?
 S2 Fe5 Fe1 98.1(12) 6_556 6_556 ?
 S2 Fe5 Fe2 156.0(19) 6_556 . ?
 S2 Fe5 Fe3 130.5(10) 6_556 2_564 ?
 S2 Fe5 Fe3 130.5(10) 6_556 2_554 ?
 S2 Fe5 Fe4 62.2(7) 6_556 5_556 ?
 S2 Fe5 Fe4 62.2(7) 6_556 5_566 ?
 S2 Fe5 S1 113.5(10) 6_556 2_564 ?
 S2 Fe5 S1 113.5(10) 6_556 2_554 ?
 S2 Fe5 S3 103.0(16) 6_556 . ?
 S3 Fe5 Fe1 159.0(11) . 6_556 ?
 S3 Fe5 Fe1 131.8(10) . 2_554 ?
 S3 Fe5 Fe1 131.8(10) . 2_564 ?
 S3 Fe5 Fe2 101.1(9) . . ?
 S3 Fe5 Fe3 58.1(7) . 2_554 ?
 S3 Fe5 Fe3 58.1(7) . 2_564 ?
 S3 Fe5 Fe4 60.7(9) . 5_556 ?
 S3 Fe5 Fe4 60.7(9) . 5_566 ?
 Fe1 S1 Fe1 73.66(19) . 5_666 ?
 Fe1 S1 Fe1 84.5(3) 5_656 5_666 ?
 Fe1 S1 Fe1 73.66(18) . 5_656 ?
 Fe1 S1 Fe2 135.18(10) . 2 ?
 Fe1 S1 Fe2 135.18(10) . 2_565 ?
 Fe1 S1 Fe3 117.2(3) . . ?
 Fe2 S1 Fe1 70.77(15) 2_565 5_666 ?
 Fe2 S1 Fe1 70.77(15) 2 5_656 ?
 Fe2 S1 Fe1 127.7(3) 2 5_666 ?
 Fe2 S1 Fe1 127.7(3) 2_565 5_656 ?
 Fe2 S1 Fe2 88.81(19) 2 2_565 ?
 Fe3 S1 Fe1 137.52(13) . 5_666 ?
 Fe3 S1 Fe1 137.52(13) . 5_656 ?
 Fe3 S1 Fe2 75.6(2) . 2 ?
 Fe3 S1 Fe2 75.6(2) . 2_565 ?
 Fe5 S1 Fe1 78.4(9) 2_565 5_666 ?
 Fe5 S1 Fe1 71.0(6) 2 . ?
 Fe5 S1 Fe1 143.8(7) 2_565 5_656 ?
 Fe5 S1 Fe1 71.0(6) 2_565 . ?
 Fe5 S1 Fe1 143.8(7) 2 5_666 ?
 Fe5 S1 Fe1 78.4(9) 2 5_656 ?
 Fe5 S1 Fe2 75.9(6) 2_565 2_565 ?
 Fe5 S1 Fe2 143.6(9) 2 2_565 ?
 Fe5 S1 Fe2 75.9(6) 2 2 ?
 Fe5 S1 Fe2 143.6(9) 2_565 2 ?
 Fe5 S1 Fe3 68.6(9) 2 . ?
 Fe5 S1 Fe3 68.6(9) 2_565 . ?
 Fe5 S1 Fe5 97.1(15) 2_565 2 ?
 Fe1 S2 Fe1 89.5(3) 5_666 5_656 ?
 Fe1 S2 Fe3 126.3(3) 5_656 2_564 ?
 Fe1 S2 Fe3 70.12(14) 5_666 2_564 ?
 Fe1 S2 Fe3 70.12(14) 5_656 2_554 ?
 Fe1 S2 Fe3 126.3(3) 5_666 2_554 ?
 Fe1 S2 Fe4 137.0(2) 5_666 2_554 ?
 Fe1 S2 Fe4 78.01(17) 5_656 2_554 ?
 Fe1 S2 Fe4 78.01(18) 5_666 2_564 ?
 Fe1 S2 Fe4 137.0(2) 5_656 2_564 ?
 Fe2 S2 Fe1 134.53(14) . 5_656 ?
 Fe2 S2 Fe1 134.53(14) . 5_666 ?
 Fe2 S2 Fe3 73.13(18) . 2_554 ?
 Fe2 S2 Fe3 73.13(18) . 2_564 ?
 Fe2 S2 Fe4 74.8(3) . 2_564 ?
 Fe2 S2 Fe4 74.8(3) . 2_554 ?
 Fe3 S2 Fe3 82.96(17) 2_554 2_564 ?
 Fe4 S2 Fe3 148.0(4) 2_564 2_554 ?
 Fe4 S2 Fe3 148.0(4) 2_554 2_564 ?
 Fe4 S2 Fe3 87.96(13) 2_564 2_564 ?
 Fe4 S2 Fe3 87.96(13) 2_554 2_554 ?
 Fe4 S2 Fe4 83.6(3) 2_554 2_564 ?
 Fe5 S2 Fe1 70.1(8) 6_656 5_656 ?
 Fe5 S2 Fe1 70.1(8) 6_656 5_666 ?
 Fe5 S2 Fe2 127.6(12) 6_656 . ?
 Fe5 S2 Fe3 136.4(3) 6_656 2_564 ?
 Fe5 S2 Fe3 136.4(3) 6_656 2_554 ?
 Fe5 S2 Fe4 66.9(8) 6_656 2_554 ?
 Fe5 S2 Fe4 66.9(8) 6_656 2_564 ?
 Fe2 S3 Fe2 82.4(3) 2_565 2 ?
 Fe3 S3 Fe2 70.65(19) 2_564 2_565 ?
 Fe3 S3 Fe2 70.65(19) 2_554 2 ?
 Fe3 S3 Fe2 127.1(3) 2_554 2_565 ?
 Fe3 S3 Fe2 127.1(3) 2_564 2 ?
 Fe3 S3 Fe3 90.3(3) 2_554 2_564 ?
 Fe3 S3 Fe4 74.91(15) 2_564 5_566 ?
 Fe3 S3 Fe4 134.37(16) 2_554 . ?
 Fe3 S3 Fe4 134.2(4) 2_564 5_556 ?
 Fe3 S3 Fe4 134.37(16) 2_564 . ?
 Fe3 S3 Fe4 134.2(4) 2_554 5_566 ?
 Fe3 S3 Fe4 74.91(15) 2_554 5_556 ?
 Fe4 S3 Fe2 73.5(2) . 2_565 ?
 Fe4 S3 Fe2 88.94(14) 5_566 2_565 ?
 Fe4 S3 Fe2 73.5(2) . 2 ?
 Fe4 S3 Fe2 150.7(4) 5_566 2 ?
 Fe4 S3 Fe2 150.7(4) 5_556 2_565 ?
 Fe4 S3 Fe2 88.94(14) 5_556 2 ?
 Fe4 S3 Fe4 77.2(2) . 5_566 ?
 Fe4 S3 Fe4 85.0(2) 5_556 5_566 ?
 Fe4 S3 Fe4 77.2(2) . 5_556 ?
 Fe5 S3 Fe2 135.7(3) . 2 ?
 Fe5 S3 Fe2 135.7(3) . 2_565 ?
 Fe5 S3 Fe3 67.6(5) . 2_564 ?
 Fe5 S3 Fe3 67.6(5) . 2_554 ?
 Fe5 S3 Fe4 130.0(7) . . ?
 Fe5 S3 Fe4 66.7(5) . 5_566 ?
 Fe5 S3 Fe4 66.7(5) . 5_556 ?

# start Validation Reply Form
_vrf_PLAT029_0004_0001
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.394 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_0004_0001
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.51 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_0004_0001
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        145 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
- Detector area scaling
;
