data_a
_audit_creation_date               2021-05-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number       '2014/7'
_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           'C40 H24 Fe3 N6 O14'
_chemical_formula_sum              'C40 H24 Fe3 N6 O14'
_chemical_formula_weight           980.20
_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' 0.0181 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'
 'Fe' 'Fe' -1.1336 3.1974
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 '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'

_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        'cubic'
_space_group_IT_number             220
_space_group_name_H-M_alt          'I -4 3 d'
_space_group_name_Hall             'I -4bd 2c 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'y+1/4, -x+3/4, -z+1/4'
 '-x, -y+1/2, z'
 '-y+3/4, x+3/4, -z+1/4'
 'x, -y, -z+1/2'
 '-y+1/4, -x+3/4, z+3/4'
 '-x, y+1/2, -z+1/2'
 'y+3/4, x+3/4, z+3/4'
 'z, x, y'
 'x+1/4, -z+3/4, -y+1/4'
 '-z, -x+1/2, y'
 '-x+3/4, z+3/4, -y+1/4'
 'z, -x, -y+1/2'
 '-x+1/4, -z+3/4, y+3/4'
 '-z, x+1/2, -y+1/2'
 'x+3/4, z+3/4, y+3/4'
 'y, z, x'
 'z+3/4, y+3/4, x+3/4'
 'z+3/4, -y+1/4, -x+3/4'
 '-z+1/4, -y+3/4, x+3/4'
 '-z+1/4, y+1/4, -x+3/4'
 'y, -z, -x+1/2'
 '-y+1/2, -z, x+1/2'
 '-y, z+1/2, -x+1/2'
 'x+1/2, y+1/2, z+1/2'
 'y+3/4, -x+5/4, -z+3/4'
 '-x+1/2, -y+1, z+1/2'
 '-y+5/4, x+5/4, -z+3/4'
 'x+1/2, -y+1/2, -z+1'
 '-y+3/4, -x+5/4, z+5/4'
 '-x+1/2, y+1, -z+1'
 'y+5/4, x+5/4, z+5/4'
 'z+1/2, x+1/2, y+1/2'
 'x+3/4, -z+5/4, -y+3/4'
 '-z+1/2, -x+1, y+1/2'
 '-x+5/4, z+5/4, -y+3/4'
 'z+1/2, -x+1/2, -y+1'
 '-x+3/4, -z+5/4, y+5/4'
 '-z+1/2, x+1, -y+1'
 'x+5/4, z+5/4, y+5/4'
 'y+1/2, z+1/2, x+1/2'
 'z+5/4, y+5/4, x+5/4'
 'z+5/4, -y+3/4, -x+5/4'
 '-z+3/4, -y+5/4, x+5/4'
 '-z+3/4, y+3/4, -x+5/4'
 'y+1/2, -z+1/2, -x+1'
 '-y+1, -z+1/2, x+1'
 '-y+1/2, z+1, -x+1'

_cell_length_a                     37.7080(7)
_cell_length_b                     37.7080(7)
_cell_length_c                     37.7080(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       53617(3)
_cell_formula_units_Z              24
_cell_measurement_reflns_used      9909
_cell_measurement_temperature      293.15
_cell_measurement_theta_max        50.98
_cell_measurement_theta_min        2.87
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      4.159
_exptl_absorpt_correction_T_max    0.7349
_exptl_absorpt_correction_T_min    0.6356
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1106 before and 0.0975 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      0.729
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         Polyhedron
_exptl_crystal_F_000               11904
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0745
_diffrn_reflns_av_unetI/netI       0.0616
_diffrn_reflns_Laue_measured_fraction_full  1.001
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         31
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         37
_diffrn_reflns_limit_k_min         -38
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -38
_diffrn_reflns_number              37930
_diffrn_reflns_point_group_measured_fraction_full  1.001
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          51.121
_diffrn_reflns_theta_max           51.121
_diffrn_reflns_theta_min           2.870
_diffrn_ambient_temperature        293.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.001
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_reflns_Friedel_coverage           0.889
_reflns_Friedel_fraction_full      1.001
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  4219
_reflns_number_total               4764
_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         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           0.301
_refine_diff_density_min           -0.331
_refine_diff_density_rms           0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.096(11)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.138
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       287
_refine_ls_number_reflns           4764
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0618
_refine_ls_R_factor_gt             0.0548
_refine_ls_restrained_S_all        1.139
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0808P)²+75.9781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1457
_refine_ls_wR_factor_ref           0.1502
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.90446
 0.09554
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Fe1 Fe -0.2500 -0.70717(5) 0.0000 0.0202(5) Uani 1 2 d S T P . .
 Fe2 Fe -0.23704(3) -0.63000(3) 0.04103(3) 0.0193(4) Uani 1 1 d . . . . .
 O1 O -0.2500 -0.65417(19) 0.0000 0.0198(18) Uani 1 2 d S T P . .
 O2 O -0.2500 -0.7616(2) 0.0000 0.049(3) Uani 1 2 d S T P . .
 O3 O -0.28057(16) -0.70838(16) 0.04590(17) 0.0370(16) Uani 1 1 d . . . . .
 O4 O -0.26217(15) -0.66079(17) 0.07564(15) 0.0337(16) Uani 1 1 d . . . . .
 O5 O -0.45883(16) -0.76646(16) 0.34136(15) 0.0316(15) Uani 1 1 d . . . . .
 O6 O -0.47064(17) -0.70882(17) 0.34685(18) 0.0415(17) Uani 1 1 d . . . . .
 O7 O -0.20332(16) -0.71187(16) 0.03047(18) 0.0402(17) Uani 1 1 d . . . . .
 O8 O -0.19099(14) -0.65612(17) 0.04941(15) 0.0329(15) Uani 1 1 d . . . . .
 N1 N -0.3611(3) -0.7271(3) 0.1932(3) 0.081(3) Uani 1 1 d . U . . .
 N2 N -0.3686(4) -0.7021(3) 0.2136(3) 0.106(5) Uani 1 1 d . . . . .
 N3 N -0.08932(19) -0.72212(17) 0.09981(19) 0.0279(18) Uani 1 1 d . . . . .
 C1 C -0.2792(2) -0.6904(3) 0.0734(3) 0.037(3) Uani 1 1 d . . . . .
 C2 C -0.3015(3) -0.6997(3) 0.1044(3) 0.046(3) Uani 1 1 d . . . . .
 C3 C -0.3014(4) -0.6772(4) 0.1319(3) 0.082(4) Uani 1 1 d . . . . .
 H3 H -0.2876 -0.6568 0.1314 0.099 Uiso 1 1 calc R U . . .
 C4 C -0.3227(5) -0.6854(4) 0.1618(4) 0.104(6) Uani 1 1 d . . . . .
 H4 H -0.3234 -0.6698 0.1809 0.125 Uiso 1 1 calc R U . . .
 C5 C -0.3415(4) -0.7144(4) 0.1629(3) 0.087(5) Uani 1 1 d . . . . .
 C6 C -0.3395(4) -0.7397(4) 0.1329(4) 0.108(6) Uani 1 1 d . . . . .
 H6 H -0.3515 -0.7613 0.1333 0.130 Uiso 1 1 calc R U . . .
 C7 C -0.3189(4) -0.7296(4) 0.1040(3) 0.086(5) Uani 1 1 d . . . . .
 H7 H -0.3175 -0.7443 0.0843 0.104 Uiso 1 1 calc R U . . .
 C8 C -0.3902(5) -0.7131(4) 0.2428(4) 0.106(6) Uani 1 1 d . . . . .
 C9 C -0.4026(5) -0.6854(4) 0.2639(5) 0.125(7) Uani 1 1 d . . . . .
 H9 H -0.3962 -0.6621 0.2587 0.150 Uiso 1 1 calc R U . . .
 C10 C -0.4245(4) -0.6923(3) 0.2923(3) 0.073(4) Uani 1 1 d . . . . .
 H10 H -0.4346 -0.6734 0.3045 0.087 Uiso 1 1 calc R U . . .
 C11 C -0.4316(3) -0.7257(3) 0.3031(3) 0.041(3) Uani 1 1 d . . . . .
 C12 C -0.4161(4) -0.7528(4) 0.2844(4) 0.084(5) Uani 1 1 d . . . . .
 H12 H -0.4200 -0.7759 0.2922 0.101 Uiso 1 1 calc R U . . .
 C13 C -0.3950(4) -0.7480(4) 0.2542(4) 0.108(6) Uani 1 1 d . . . . .
 H13 H -0.3846 -0.7671 0.2425 0.130 Uiso 1 1 calc R U . . .
 C14 C -0.4554(2) -0.7338(3) 0.3324(2) 0.032(2) Uani 1 1 d . . . . .
 C15 C -0.1843(3) -0.6898(3) 0.0464(2) 0.039(3) Uani 1 1 d . . . . .
 C16 C -0.1506(2) -0.7008(3) 0.0643(2) 0.032(2) Uani 1 1 d . . . . .
 C17 C -0.1450(2) -0.7363(2) 0.0716(2) 0.034(2) Uani 1 1 d . . . . .
 H17 H -0.1610 -0.7536 0.0644 0.041 Uiso 1 1 calc R U . . .
 C18 C -0.1140(2) -0.7452(3) 0.0905(3) 0.039(3) Uani 1 1 d . . . . .
 H18 H -0.1107 -0.7688 0.0968 0.046 Uiso 1 1 calc R U . . .
 C19 C -0.0950(2) -0.6872(3) 0.0908(3) 0.037(2) Uani 1 1 d . . . . .
 H19 H -0.0778 -0.6705 0.0964 0.044 Uiso 1 1 calc R U . . .
 C20 C -0.1260(2) -0.6759(2) 0.0735(2) 0.030(2) Uani 1 1 d . . . . .
 H20 H -0.1296 -0.6521 0.0685 0.036 Uiso 1 1 calc R U . . .


_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 1.998(8) . ?
 Fe1 O2 2.054(10) . ?
 Fe1 O3 2.080(6) . ?
 Fe1 O3 2.080(6) 31_444 ?
 Fe1 O7 2.110(6) 31_444 ?
 Fe1 O7 2.110(6) . ?
 Fe2 O1 1.861(4) . ?
 Fe2 O4 1.987(6) . ?
 Fe2 O5 2.028(6) 10_544 ?
 Fe2 O6 2.027(6) 14_445 ?
 Fe2 O8 2.021(5) . ?
 Fe2 N3 2.220(7) 46_544 ?
 O1 Fe2 1.861(4) 31_444 ?
 O3 C1 1.239(12) . ?
 O4 C1 1.291(12) . ?
 O5 Fe2 2.028(6) 34_434 ?
 O5 C14 1.285(11) . ?
 O6 Fe2 2.027(6) 36_334 ?
 O6 C14 1.230(11) . ?
 O7 C15 1.251(12) . ?
 O8 C15 1.301(11) . ?
 N1 N2 1.250(14) . ?
 N1 C5 1.445(16) . ?
 N2 C8 1.431(15) . ?
 N3 Fe2 2.220(7) 15_544 ?
 N3 C18 1.320(11) . ?
 N3 C19 1.375(12) . ?
 C1 C2 1.482(14) . ?
 C2 C3 1.340(15) . ?
 C2 C7 1.306(16) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.419(18) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.302(18) . ?
 C5 C6 1.48(2) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.389(18) . ?
 C7 H7 0.9300 . ?
 C8 C9 1.40(2) . ?
 C8 C13 1.396(19) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.377(17) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.350(14) . ?
 C11 C12 1.373(16) . ?
 C11 C14 1.454(13) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.401(17) . ?
 C13 H13 0.9300 . ?
 C15 C16 1.495(13) . ?
 C16 C17 1.383(13) . ?
 C16 C20 1.366(13) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.409(13) . ?
 C18 H18 0.9300 . ?
 C19 H19 0.9300 . ?
 C19 C20 1.402(12) . ?
 C20 H20 0.9300 . ?

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 O2 180.0 . . ?
 O1 Fe1 O3 91.26(17) . 31_444 ?
 O1 Fe1 O3 91.26(17) . . ?
 O1 Fe1 O7 94.82(17) . . ?
 O1 Fe1 O7 94.82(17) . 31_444 ?
 O2 Fe1 O3 88.74(17) . . ?
 O2 Fe1 O3 88.74(17) . 31_444 ?
 O2 Fe1 O7 85.18(17) . . ?
 O2 Fe1 O7 85.18(17) . 31_444 ?
 O3 Fe1 O3 177.5(3) . 31_444 ?
 O3 Fe1 O7 89.4(3) 31_444 . ?
 O3 Fe1 O7 90.4(3) . . ?
 O3 Fe1 O7 90.4(3) 31_444 31_444 ?
 O3 Fe1 O7 89.4(3) . 31_444 ?
 O7 Fe1 O7 170.4(3) 31_444 . ?
 O1 Fe2 O4 97.7(2) . . ?
 O1 Fe2 O5 96.3(2) . 10_544 ?
 O1 Fe2 O6 95.6(2) . 14_445 ?
 O1 Fe2 O8 96.7(2) . . ?
 O1 Fe2 N3 178.4(3) . 46_544 ?
 O4 Fe2 O5 165.9(2) . 10_544 ?
 O4 Fe2 O6 89.0(3) . 14_445 ?
 O4 Fe2 O8 91.3(2) . . ?
 O4 Fe2 N3 83.2(3) . 46_544 ?
 O5 Fe2 N3 82.7(3) 10_544 46_544 ?
 O6 Fe2 O5 88.3(3) 14_445 10_544 ?
 O6 Fe2 N3 83.2(2) 14_445 46_544 ?
 O8 Fe2 O5 88.3(2) . 10_544 ?
 O8 Fe2 O6 167.5(3) . 14_445 ?
 O8 Fe2 N3 84.5(2) . 46_544 ?
 Fe2 O1 Fe1 119.3(2) . . ?
 Fe2 O1 Fe1 119.3(2) 31_444 . ?
 Fe2 O1 Fe2 121.3(4) . 31_444 ?
 C1 O3 Fe1 131.4(6) . . ?
 C1 O4 Fe2 134.3(6) . . ?
 C14 O5 Fe2 132.9(5) . 34_434 ?
 C14 O6 Fe2 129.7(6) . 36_334 ?
 C15 O7 Fe1 133.1(6) . . ?
 C15 O8 Fe2 128.9(6) . . ?
 N2 N1 C5 110.5(11) . . ?
 N1 N2 C8 112.3(11) . . ?
 C18 N3 Fe2 123.2(6) . 15_544 ?
 C18 N3 C19 117.0(8) . . ?
 C19 N3 Fe2 119.8(6) . 15_544 ?
 O3 C1 O4 123.3(8) . . ?
 O3 C1 C2 120.4(10) . . ?
 O4 C1 C2 115.8(10) . . ?
 C3 C2 C1 117.3(11) . . ?
 C7 C2 C1 118.9(11) . . ?
 C7 C2 C3 123.7(11) . . ?
 C2 C3 H3 120.8 . . ?
 C2 C3 C4 118.4(12) . . ?
 C4 C3 H3 120.8 . . ?
 C3 C4 H4 119.4 . . ?
 C5 C4 C3 121.1(13) . . ?
 C5 C4 H4 119.4 . . ?
 N1 C5 C6 114.5(13) . . ?
 C4 C5 N1 125.7(13) . . ?
 C4 C5 C6 119.2(12) . . ?
 C5 C6 H6 121.7 . . ?
 C7 C6 C5 116.6(13) . . ?
 C7 C6 H6 121.7 . . ?
 C2 C7 C6 120.8(13) . . ?
 C2 C7 H7 119.6 . . ?
 C6 C7 H7 119.6 . . ?
 C9 C8 N2 114.2(11) . . ?
 C13 C8 N2 125.9(13) . . ?
 C13 C8 C9 119.2(12) . . ?
 C8 C9 H9 120.0 . . ?
 C10 C9 C8 120.0(12) . . ?
 C10 C9 H9 120.0 . . ?
 C9 C10 H10 118.9 . . ?
 C11 C10 C9 122.2(11) . . ?
 C11 C10 H10 118.9 . . ?
 C10 C11 C12 116.9(9) . . ?
 C10 C11 C14 123.2(10) . . ?
 C12 C11 C14 119.8(9) . . ?
 C11 C12 H12 117.8 . . ?
 C11 C12 C13 124.3(12) . . ?
 C13 C12 H12 117.8 . . ?
 C8 C13 C12 116.5(12) . . ?
 C8 C13 H13 121.7 . . ?
 C12 C13 H13 121.7 . . ?
 O5 C14 C11 117.5(9) . . ?
 O6 C14 O5 124.8(8) . . ?
 O6 C14 C11 117.7(9) . . ?
 O7 C15 O8 125.5(8) . . ?
 O7 C15 C16 121.3(8) . . ?
 O8 C15 C16 113.3(9) . . ?
 C17 C16 C15 119.3(9) . . ?
 C20 C16 C15 120.3(9) . . ?
 C20 C16 C17 120.4(8) . . ?
 C16 C17 H17 121.3 . . ?
 C16 C17 C18 117.5(8) . . ?
 C18 C17 H17 121.3 . . ?
 N3 C18 C17 124.1(9) . . ?
 N3 C18 H18 117.9 . . ?
 C17 C18 H18 117.9 . . ?
 N3 C19 H19 118.8 . . ?
 N3 C19 C20 122.4(9) . . ?
 C20 C19 H19 118.8 . . ?
 C16 C20 C19 118.5(8) . . ?
 C16 C20 H20 120.7 . . ?
 C19 C20 H20 120.7 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 O3 C1 O4 16.0(14) . . . . ?
 Fe1 O3 C1 C2 -172.2(6) . . . . ?
 Fe1 O7 C15 O8 4.1(15) . . . . ?
 Fe1 O7 C15 C16 -175.8(6) . . . . ?
 Fe2 O4 C1 O3 6.8(14) . . . . ?
 Fe2 O4 C1 C2 -165.3(6) . . . . ?
 Fe2 O5 C14 O6 -1.1(13) 34_434 . . . ?
 Fe2 O5 C14 C11 178.5(6) 34_434 . . . ?
 Fe2 O6 C14 O5 -15.7(13) 36_334 . . . ?
 Fe2 O6 C14 C11 164.8(7) 36_334 . . . ?
 Fe2 O8 C15 O7 16.3(14) . . . . ?
 Fe2 O8 C15 C16 -163.9(5) . . . . ?
 Fe2 N3 C18 C17 179.4(7) 15_544 . . . ?
 Fe2 N3 C19 C20 -176.4(7) 15_544 . . . ?
 O3 C1 C2 C3 -173.7(11) . . . . ?
 O3 C1 C2 C7 9.0(16) . . . . ?
 O4 Fe2 O1 Fe1 -41.18(18) . . . . ?
 O4 Fe2 O1 Fe2 138.82(18) . . . 31_444 ?
 O4 C1 C2 C3 -1.4(15) . . . . ?
 O4 C1 C2 C7 -178.7(11) . . . . ?
 O5 Fe2 O1 Fe1 140.08(18) 10_544 . . . ?
 O5 Fe2 O1 Fe2 -39.92(18) 10_544 . . 31_444 ?
 O6 Fe2 O1 Fe1 -131.0(2) 14_445 . . . ?
 O6 Fe2 O1 Fe2 49.0(2) 14_445 . . 31_444 ?
 O7 C15 C16 C17 -17.5(13) . . . . ?
 O7 C15 C16 C20 163.3(9) . . . . ?
 O8 Fe2 O1 Fe1 51.03(18) . . . . ?
 O8 Fe2 O1 Fe2 -128.97(18) . . . 31_444 ?
 O8 C15 C16 C17 162.6(8) . . . . ?
 O8 C15 C16 C20 -16.6(12) . . . . ?
 N1 N2 C8 C9 -172.8(17) . . . . ?
 N1 N2 C8 C13 17(3) . . . . ?
 N1 C5 C6 C7 -175.8(14) . . . . ?
 N2 N1 C5 C4 24(2) . . . . ?
 N2 N1 C5 C6 -164.7(15) . . . . ?
 N2 C8 C9 C10 178.3(17) . . . . ?
 N2 C8 C13 C12 177.4(17) . . . . ?
 N3 C19 C20 C16 -2.3(14) . . . . ?
 C1 C2 C3 C4 179.5(13) . . . . ?
 C1 C2 C7 C6 178.6(13) . . . . ?
 C2 C3 C4 C5 2(3) . . . . ?
 C3 C2 C7 C6 1(2) . . . . ?
 C3 C4 C5 N1 173.1(15) . . . . ?
 C3 C4 C5 C6 2(3) . . . . ?
 C4 C5 C6 C7 -4(3) . . . . ?
 C5 N1 N2 C8 175.9(14) . . . . ?
 C5 C6 C7 C2 2(2) . . . . ?
 C7 C2 C3 C4 -3(2) . . . . ?
 C8 C9 C10 C11 7(3) . . . . ?
 C9 C8 C13 C12 8(3) . . . . ?
 C9 C10 C11 C12 0(2) . . . . ?
 C9 C10 C11 C14 -178.1(14) . . . . ?
 C10 C11 C12 C13 -3(2) . . . . ?
 C10 C11 C14 O5 -176.7(11) . . . . ?
 C10 C11 C14 O6 2.9(16) . . . . ?
 C11 C12 C13 C8 -1(3) . . . . ?
 C12 C11 C14 O5 5.4(15) . . . . ?
 C12 C11 C14 O6 -175.0(11) . . . . ?
 C13 C8 C9 C10 -11(3) . . . . ?
 C14 C11 C12 C13 175.1(14) . . . . ?
 C15 C16 C17 C18 -176.0(8) . . . . ?
 C15 C16 C20 C19 178.8(8) . . . . ?
 C16 C17 C18 N3 -3.7(15) . . . . ?
 C17 C16 C20 C19 -0.4(14) . . . . ?
 C18 N3 C19 C20 1.9(13) . . . . ?
 C19 N3 C18 C17 1.2(14) . . . . ?
 C20 C16 C17 C18 3.2(14) . . . . ?

_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 -0.174 -0.001 -0.979 35508.3 9367.3 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
#==============================================================================
# End Validation Reply Form
#==============================================================================
_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.90446
 2 0.09554

#==============================================================================
# Start Validation Reply Form
#==============================================================================
_vrf_THETM01_a
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of data was collected, however these crystals  
were small and weakly diffracting. Thus the very high angle data was 
dominated by noise because of the weak diffraction and thus was omitted.
;
