data_mil409_corr
_audit_creation_date               2021-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C30 H27 Fe3 P S3'
_chemical_formula_sum              'C30 H27 Fe3 P S3'
_chemical_formula_weight           682.21
_chemical_melting_point            ?
_chemical_oxdiff_formula           C30H27Fe3PS3
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'
 'P' 'P' 0.2955 0.4335 '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/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                     7.49490(10)
_cell_length_b                     19.8932(3)
_cell_length_c                     18.4291(3)
_cell_angle_alpha                  90
_cell_angle_beta                   99.792(2)
_cell_angle_gamma                  90
_cell_volume                       2707.70(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9917
_cell_measurement_temperature      100.0(5)
_cell_measurement_theta_max        76.2280
_cell_measurement_theta_min        2.2050
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      15.586
_exptl_absorpt_correction_T_max    0.609
_exptl_absorpt_correction_T_min    0.194
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.674
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1392
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 1 0.0676
 0 0 -1 0.0238
 0 1 0 0.1015
 0 -1 0 0.1114
 1 0 -1 0.0363
 -2 -1 2 0.0525
 1 0 -2 0.0218
 -1 0 2 0.0573
 -1 -1 0 0.0465
 0 2 -1 0.0765

_exptl_crystal_size_max            0.213
_exptl_crystal_size_mid            0.146
_exptl_crystal_size_min            0.079
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0001 0.0018 0.9982 0.0070 -0.0825 -0.0174
 0.0001 -0.0018 -0.9982 -0.0070 0.0825 0.0174
 -0.0006 0.9994 0.0013 -0.0533 -0.0161 0.0538
 0.0006 -0.9994 -0.0013 0.0533 0.0161 -0.0538
 0.9985 -0.0037 -0.9994 0.1441 0.0309 0.1512
 -1.9964 -0.9919 1.9975 -0.2349 -0.0456 -0.3563
 0.9986 -0.0055 -1.9976 0.1371 0.1134 0.1687
 -0.9986 0.0055 1.9976 -0.1371 -0.1134 -0.1687
 -0.9978 -0.9974 -0.0001 -0.0978 0.0677 -0.1876
 -0.0010 1.9970 -0.9956 -0.1136 0.0503 0.1249

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0570
_diffrn_reflns_av_unetI/netI       0.0467
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.963
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              17211
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.963
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.566
_diffrn_reflns_theta_min           3.295
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(5)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -63.00  17.00   0.50    0.28    --  -47.45  61.00  86.00  160
  2  ω     92.00 117.00   0.50    0.28    --   47.45  61.00  86.00   50
  3  ω     54.00  84.00   0.50    0.28    --   47.45  61.00  86.00   60
  4  ω    144.00 176.00   0.50    1.13    --  105.86  61.00  86.00   64
  5  ω     75.00 109.00   0.50    0.28    --   47.45 125.00 -30.00   68
  6  ω    -24.00  64.00   0.50    0.28    --   47.45 -61.00 -52.00  176
  7  ω     41.00  68.00   0.50    1.13    --  105.86 -61.00 -52.00   54
  8  ω     33.00 103.00   0.50    1.13    --  105.86 -94.00 -90.00  140
  9  ω     33.00  73.00   0.50    1.13    --  105.86 -77.00 -90.00   80
 10  ω     44.00  70.00   0.50    1.13    --  105.86 -61.00-180.00   52
 11  ω     37.00  71.00   0.50    1.13    --  105.86 -61.00  90.00   68
 12  ω     37.00  70.00   0.50    1.13    --  105.86 -61.00 120.00   66
 13  ω   -100.00 -75.00   0.50    0.28    --  -47.45 -61.00 -52.00   50
 14  ω   -116.00 -74.00   0.50    0.28    --  -47.45-125.00  90.00   84
 15  ω   -177.00 -99.00   0.50    1.13    -- -105.86 -61.00 -52.00  156
 16  ω   -171.00 -90.00   0.50    1.13    -- -105.86 -61.00  30.00  162
 17  ω    -71.00 -37.00   0.50    1.13    -- -105.86  61.00  86.00   68
 18  ω    -66.00 -41.00   0.50    1.13    -- -105.86  61.00  30.00   50
 19  ω   -111.00 -46.00   0.50    1.13    -- -105.86 125.00-180.00  130
 20  ω   -177.00-110.00   0.50    1.13    -- -105.86 -45.00  60.00  134
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1512932000
_diffrn_orient_matrix_UB_12        -0.0532577000
_diffrn_orient_matrix_UB_13        0.0071609000
_diffrn_orient_matrix_UB_21        -0.0518431000
_diffrn_orient_matrix_UB_22        -0.0160475000
_diffrn_orient_matrix_UB_23        -0.0826288000
_diffrn_orient_matrix_UB_31        0.1341334000
_diffrn_orient_matrix_UB_32        0.0538903000
_diffrn_orient_matrix_UB_33        -0.0175280000
_diffrn_oxdiff_digest_frames
;
01ff57a70e427ab48f058673fd5aad9efc018729ed1
;
_diffrn_oxdiff_digest_hkl
;
010f727747f75938cd360ebab05a177aa021fb
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4911
_reflns_number_total               5496
_reflns_odcompleteness_completeness  99.98
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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           0.894
_refine_diff_density_min           -0.919
_refine_diff_density_rms           0.123
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       334
_refine_ls_number_reflns           5496
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0559
_refine_ls_R_factor_gt             0.0496
_refine_ls_restrained_S_all        1.062
_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)+(0.0806P)²+4.3018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1310
_refine_ls_wR_factor_ref           0.1349
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C2(H2), C29(H29), C3(H3), C30(H30), C12(H12), C22(H22), C4(H4),
 C23(H23), C15(H15), C24(H24), C18(H18), C26(H26), C17(H17), C28(H28), C5(H5),
 C13(H13), C19(H19), C14(H14), C20(H20), C7(H7), C16(H16), C8(H8), C27(H27),
 C10(H10), C6(H6), C9(H9)
;
_atom_sites_solution_hydrogens     geom
_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 0.32055(7) 0.08397(3) 0.83167(3) 0.01552(15) Uani 1 1 d . . . . .
 Fe3 Fe 0.35356(7) 0.44962(3) 0.85858(3) 0.01433(15) Uani 1 1 d . . . . .
 Fe2 Fe 1.00759(7) 0.26676(3) 0.55063(3) 0.01457(15) Uani 1 1 d . . . . .
 S3 S 0.48174(11) 0.33060(4) 0.74859(5) 0.01686(19) Uani 1 1 d . . . . .
 S1 S 0.66183(11) 0.18936(4) 0.83112(5) 0.0172(2) Uani 1 1 d . . . . .
 P1 P 0.72311(12) 0.27276(4) 0.76717(5) 0.0151(2) Uani 1 1 d . . . . .
 S2 S 0.70652(12) 0.22726(4) 0.66219(5) 0.0181(2) Uani 1 1 d . . . . .
 C25 C 0.6107(5) 0.44483(18) 0.8337(2) 0.0177(7) Uani 1 1 d . . . . .
 H25 H 0.653462 0.467096 0.795699 0.021 Uiso 1 1 calc R . . . .
 C2 C 0.4063(5) 0.10892(18) 0.7359(2) 0.0161(7) Uani 1 1 d . . . . .
 H2 H 0.490233 0.085120 0.714199 0.019 Uiso 1 1 calc R . . . .
 C29 C 0.2112(5) 0.53753(18) 0.8535(2) 0.0197(8) Uani 1 1 d . . . . .
 H29 H 0.259726 0.579489 0.867756 0.024 Uiso 1 1 calc R . . . .
 C3 C 0.2143(5) 0.09914(19) 0.7225(2) 0.0186(7) Uani 1 1 d . . . . .
 H3 H 0.151306 0.067979 0.690225 0.022 Uiso 1 1 calc R . . . .
 C30 C 0.1956(5) 0.5091(2) 0.7825(2) 0.0211(8) Uani 1 1 d . . . . .
 H30 H 0.230738 0.529221 0.741650 0.025 Uiso 1 1 calc R . . . .
 C12 C 1.0217(5) 0.30572(18) 0.6536(2) 0.0192(7) Uani 1 1 d . . . . .
 H12 H 1.091603 0.289062 0.696357 0.023 Uiso 1 1 calc R . . . .
 C21 C 0.5270(5) 0.38008(18) 0.8291(2) 0.0172(7) Uani 1 1 d . . . . .
 C1 C 0.4457(5) 0.16188(17) 0.7886(2) 0.0156(7) Uani 1 1 d . . . . .
 C22 C 0.4820(5) 0.36418(19) 0.8996(2) 0.0204(8) Uani 1 1 d . . . . .
 H22 H 0.426568 0.325014 0.912121 0.024 Uiso 1 1 calc R . . . .
 C4 C 0.1370(5) 0.14502(19) 0.7667(2) 0.0223(8) Uani 1 1 d . . . . .
 H4 H 0.014359 0.149299 0.768632 0.027 Uiso 1 1 calc R . . . .
 C23 C 0.5378(5) 0.4194(2) 0.9470(2) 0.0236(8) Uani 1 1 d . . . . .
 H23 H 0.525128 0.422662 0.996171 0.028 Uiso 1 1 calc R . . . .
 C15 C 0.7825(5) 0.3236(2) 0.5578(2) 0.0228(8) Uani 1 1 d . . . . .
 H15 H 0.669782 0.321134 0.527681 0.027 Uiso 1 1 calc R . . . .
 C11 C 0.8384(5) 0.28662(19) 0.6237(2) 0.0185(7) Uani 1 1 d . . . . .
 C24 C 0.6167(5) 0.4690(2) 0.9062(2) 0.0213(8) Uani 1 1 d . . . . .
 H24 H 0.663921 0.510171 0.924200 0.026 Uiso 1 1 calc R . . . .
 C18 C 1.2240(5) 0.24076(19) 0.5019(2) 0.0207(8) Uani 1 1 d . . . . .
 H18 H 1.327024 0.266545 0.500749 0.025 Uiso 1 1 calc R . . . .
 C26 C 0.1167(5) 0.4444(2) 0.7844(3) 0.0240(9) Uani 1 1 d . . . . .
 H26 H 0.092306 0.414504 0.745169 0.029 Uiso 1 1 calc R . . . .
 C17 C 1.2009(5) 0.1925(2) 0.5570(2) 0.0237(8) Uani 1 1 d . . . . .
 H17 H 1.286013 0.181411 0.598040 0.028 Uiso 1 1 calc R . . . .
 C28 C 0.1400(5) 0.4909(2) 0.8995(2) 0.0223(8) Uani 1 1 d . . . . .
 H28 H 0.132849 0.497008 0.948913 0.027 Uiso 1 1 calc R . . . .
 C5 C 0.2795(5) 0.18368(18) 0.8080(2) 0.0210(8) Uani 1 1 d . . . . .
 H5 H 0.265948 0.217285 0.841711 0.025 Uiso 1 1 calc R . . . .
 C13 C 1.0757(5) 0.35489(19) 0.6054(2) 0.0213(8) Uani 1 1 d . . . . .
 H13 H 1.187213 0.376538 0.611736 0.026 Uiso 1 1 calc R . . . .
 C19 C 1.0620(5) 0.2424(2) 0.4490(2) 0.0219(8) Uani 1 1 d . . . . .
 H19 H 1.040324 0.269600 0.407418 0.026 Uiso 1 1 calc R . . . .
 C14 C 0.9300(6) 0.36526(19) 0.5461(2) 0.0236(8) Uani 1 1 d . . . . .
 H14 H 0.930761 0.394193 0.506515 0.028 Uiso 1 1 calc R . . . .
 C20 C 0.9386(5) 0.1951(2) 0.4711(2) 0.0246(9) Uani 1 1 d . . . . .
 H20 H 0.822373 0.185740 0.446452 0.030 Uiso 1 1 calc R . . . .
 C7 C 0.4564(6) -0.0014(2) 0.8735(2) 0.0258(9) Uani 1 1 d . . . . .
 H7 H 0.546436 -0.023738 0.854057 0.031 Uiso 1 1 calc R . . . .
 C16 C 1.0265(6) 0.1649(2) 0.5380(3) 0.0252(9) Uani 1 1 d . . . . .
 H16 H 0.976630 0.132221 0.564613 0.030 Uiso 1 1 calc R . . . .
 C8 C 0.2691(6) -0.01419(19) 0.8567(2) 0.0254(9) Uani 1 1 d . . . . .
 H8 H 0.214397 -0.046455 0.823754 0.031 Uiso 1 1 calc R . . . .
 C27 C 0.0818(5) 0.4332(2) 0.8567(3) 0.0251(9) Uani 1 1 d . . . . .
 H27 H 0.029883 0.394871 0.873090 0.030 Uiso 1 1 calc R . . . .
 C10 C 0.3101(7) 0.0715(2) 0.9412(3) 0.0330(10) Uani 1 1 d . . . . .
 H10 H 0.288037 0.105168 0.973596 0.040 Uiso 1 1 calc R . . . .
 C6 C 0.4829(7) 0.0522(2) 0.9258(2) 0.0302(10) Uani 1 1 d . . . . .
 H6 H 0.593511 0.071106 0.946272 0.036 Uiso 1 1 calc R . . . .
 C9 C 0.1773(7) 0.0301(2) 0.8983(3) 0.0309(10) Uani 1 1 d . . . . .
 H9 H 0.053000 0.031813 0.897631 0.037 Uiso 1 1 calc R . . . .


_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 C2 2.040(4) . ?
 Fe1 C3 2.057(4) . ?
 Fe1 C1 2.041(3) . ?
 Fe1 C4 2.059(4) . ?
 Fe1 C5 2.043(4) . ?
 Fe1 C7 2.061(4) . ?
 Fe1 C8 2.058(4) . ?
 Fe1 C10 2.049(4) . ?
 Fe1 C6 2.043(4) . ?
 Fe1 C9 2.063(4) . ?
 Fe3 C25 2.058(3) . ?
 Fe3 C29 2.042(4) . ?
 Fe3 C30 2.050(4) . ?
 Fe3 C21 2.035(4) . ?
 Fe3 C22 2.035(4) . ?
 Fe3 C23 2.039(4) . ?
 Fe3 C24 2.054(4) . ?
 Fe3 C26 2.050(4) . ?
 Fe3 C28 2.052(4) . ?
 Fe3 C27 2.057(4) . ?
 Fe2 C12 2.036(4) . ?
 Fe2 C15 2.054(4) . ?
 Fe2 C11 2.039(4) . ?
 Fe2 C18 2.050(4) . ?
 Fe2 C17 2.058(4) . ?
 Fe2 C13 2.044(4) . ?
 Fe2 C19 2.041(4) . ?
 Fe2 C14 2.042(4) . ?
 Fe2 C20 2.047(4) . ?
 Fe2 C16 2.048(4) . ?
 S3 P1 2.1220(12) . ?
 S3 C21 1.765(4) . ?
 S1 P1 2.1300(12) . ?
 S1 C1 1.762(4) . ?
 P1 S2 2.1203(13) . ?
 S2 C11 1.765(4) . ?
 C25 H25 0.9300 . ?
 C25 C21 1.429(5) . ?
 C25 C24 1.414(6) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.432(5) . ?
 C2 C1 1.430(5) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.413(6) . ?
 C29 C28 1.420(6) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.412(6) . ?
 C30 H30 0.9300 . ?
 C30 C26 1.419(6) . ?
 C12 H12 0.9300 . ?
 C12 C11 1.441(5) . ?
 C12 C13 1.425(5) . ?
 C21 C22 1.433(5) . ?
 C1 C5 1.421(5) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.420(6) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.426(6) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.429(6) . ?
 C15 H15 0.9300 . ?
 C15 C11 1.420(6) . ?
 C15 C14 1.427(6) . ?
 C24 H24 0.9300 . ?
 C18 H18 0.9300 . ?
 C18 C17 1.429(6) . ?
 C18 C19 1.422(6) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.417(6) . ?
 C17 H17 0.9300 . ?
 C17 C16 1.406(6) . ?
 C28 H28 0.9300 . ?
 C28 C27 1.418(6) . ?
 C5 H5 0.9300 . ?
 C13 H13 0.9300 . ?
 C13 C14 1.423(6) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.426(6) . ?
 C14 H14 0.9300 . ?
 C20 H20 0.9300 . ?
 C20 C16 1.429(6) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.408(6) . ?
 C7 C6 1.428(6) . ?
 C16 H16 0.9300 . ?
 C8 H8 0.9300 . ?
 C8 C9 1.420(6) . ?
 C27 H27 0.9300 . ?
 C10 H10 0.9300 . ?
 C10 C6 1.425(7) . ?
 C10 C9 1.423(7) . ?
 C6 H6 0.9300 . ?
 C9 H9 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
 C2 Fe1 C3 40.90(14) . . ?
 C2 Fe1 C1 41.01(15) . . ?
 C2 Fe1 C4 68.35(15) . . ?
 C2 Fe1 C5 68.73(15) . . ?
 C2 Fe1 C7 108.43(16) . . ?
 C2 Fe1 C8 121.58(16) . . ?
 C2 Fe1 C10 162.30(18) . . ?
 C2 Fe1 C6 125.50(18) . . ?
 C2 Fe1 C9 156.04(17) . . ?
 C3 Fe1 C4 40.13(16) . . ?
 C3 Fe1 C7 124.86(17) . . ?
 C3 Fe1 C8 107.62(16) . . ?
 C3 Fe1 C9 120.30(18) . . ?
 C1 Fe1 C3 68.60(15) . . ?
 C1 Fe1 C4 68.39(14) . . ?
 C1 Fe1 C5 40.73(14) . . ?
 C1 Fe1 C7 122.74(16) . . ?
 C1 Fe1 C8 157.49(16) . . ?
 C1 Fe1 C10 124.92(18) . . ?
 C1 Fe1 C6 108.59(17) . . ?
 C1 Fe1 C9 161.06(17) . . ?
 C4 Fe1 C7 160.42(17) . . ?
 C4 Fe1 C9 106.76(18) . . ?
 C5 Fe1 C3 68.24(16) . . ?
 C5 Fe1 C4 40.68(16) . . ?
 C5 Fe1 C7 157.94(17) . . ?
 C5 Fe1 C8 160.38(17) . . ?
 C5 Fe1 C10 107.36(18) . . ?
 C5 Fe1 C6 121.90(18) . . ?
 C5 Fe1 C9 123.80(17) . . ?
 C7 Fe1 C9 67.88(18) . . ?
 C8 Fe1 C4 123.92(17) . . ?
 C8 Fe1 C7 39.98(18) . . ?
 C8 Fe1 C9 40.32(18) . . ?
 C10 Fe1 C3 155.31(18) . . ?
 C10 Fe1 C4 120.70(19) . . ?
 C10 Fe1 C7 68.32(18) . . ?
 C10 Fe1 C8 67.91(18) . . ?
 C10 Fe1 C9 40.50(19) . . ?
 C6 Fe1 C3 162.20(18) . . ?
 C6 Fe1 C4 156.76(19) . . ?
 C6 Fe1 C7 40.72(18) . . ?
 C6 Fe1 C8 67.84(17) . . ?
 C6 Fe1 C10 40.8(2) . . ?
 C6 Fe1 C9 68.20(19) . . ?
 C29 Fe3 C25 122.08(15) . . ?
 C29 Fe3 C30 40.39(16) . . ?
 C29 Fe3 C24 108.32(16) . . ?
 C29 Fe3 C26 68.11(16) . . ?
 C29 Fe3 C28 40.59(16) . . ?
 C29 Fe3 C27 68.11(15) . . ?
 C30 Fe3 C25 109.15(16) . . ?
 C30 Fe3 C24 125.76(16) . . ?
 C30 Fe3 C26 40.51(16) . . ?
 C30 Fe3 C28 67.95(16) . . ?
 C30 Fe3 C27 67.96(16) . . ?
 C21 Fe3 C25 40.86(14) . . ?
 C21 Fe3 C29 157.30(16) . . ?
 C21 Fe3 C30 122.06(16) . . ?
 C21 Fe3 C22 41.24(15) . . ?
 C21 Fe3 C23 68.66(15) . . ?
 C21 Fe3 C24 68.36(15) . . ?
 C21 Fe3 C26 107.90(16) . . ?
 C21 Fe3 C28 160.64(16) . . ?
 C21 Fe3 C27 124.29(16) . . ?
 C22 Fe3 C25 69.06(15) . . ?
 C22 Fe3 C29 160.48(17) . . ?
 C22 Fe3 C30 156.65(17) . . ?
 C22 Fe3 C23 40.81(17) . . ?
 C22 Fe3 C24 68.85(16) . . ?
 C22 Fe3 C26 120.43(16) . . ?
 C22 Fe3 C28 123.12(16) . . ?
 C22 Fe3 C27 106.16(16) . . ?
 C23 Fe3 C25 68.40(16) . . ?
 C23 Fe3 C29 124.50(17) . . ?
 C23 Fe3 C30 161.91(17) . . ?
 C23 Fe3 C24 40.87(17) . . ?
 C23 Fe3 C26 155.42(18) . . ?
 C23 Fe3 C28 106.80(16) . . ?
 C23 Fe3 C27 120.07(18) . . ?
 C24 Fe3 C25 40.22(16) . . ?
 C24 Fe3 C27 155.93(18) . . ?
 C26 Fe3 C25 125.90(17) . . ?
 C26 Fe3 C24 162.48(18) . . ?
 C26 Fe3 C28 67.93(16) . . ?
 C26 Fe3 C27 40.37(18) . . ?
 C28 Fe3 C25 156.74(16) . . ?
 C28 Fe3 C24 121.34(16) . . ?
 C28 Fe3 C27 40.37(17) . . ?
 C27 Fe3 C25 161.97(17) . . ?
 C12 Fe2 C15 69.10(17) . . ?
 C12 Fe2 C11 41.43(15) . . ?
 C12 Fe2 C18 125.82(16) . . ?
 C12 Fe2 C17 107.21(17) . . ?
 C12 Fe2 C13 40.88(15) . . ?
 C12 Fe2 C19 163.45(16) . . ?
 C12 Fe2 C14 69.02(16) . . ?
 C12 Fe2 C20 154.08(16) . . ?
 C12 Fe2 C16 119.29(17) . . ?
 C15 Fe2 C17 165.80(17) . . ?
 C11 Fe2 C15 40.61(16) . . ?
 C11 Fe2 C18 164.95(17) . . ?
 C11 Fe2 C17 127.77(16) . . ?
 C11 Fe2 C13 68.81(15) . . ?
 C11 Fe2 C19 153.56(16) . . ?
 C11 Fe2 C14 68.66(15) . . ?
 C11 Fe2 C20 119.87(16) . . ?
 C11 Fe2 C16 109.26(16) . . ?
 C18 Fe2 C15 152.51(17) . . ?
 C18 Fe2 C17 40.70(16) . . ?
 C13 Fe2 C15 68.57(16) . . ?
 C13 Fe2 C18 106.47(16) . . ?
 C13 Fe2 C17 118.24(17) . . ?
 C13 Fe2 C20 164.24(18) . . ?
 C13 Fe2 C16 152.72(18) . . ?
 C19 Fe2 C15 118.96(17) . . ?
 C19 Fe2 C18 40.67(16) . . ?
 C19 Fe2 C17 68.48(17) . . ?
 C19 Fe2 C13 125.78(16) . . ?
 C19 Fe2 C14 106.87(17) . . ?
 C19 Fe2 C20 40.83(16) . . ?
 C19 Fe2 C16 68.43(17) . . ?
 C14 Fe2 C15 40.78(15) . . ?
 C14 Fe2 C18 117.74(16) . . ?
 C14 Fe2 C17 152.11(17) . . ?
 C14 Fe2 C13 40.76(17) . . ?
 C14 Fe2 C20 127.11(18) . . ?
 C14 Fe2 C16 165.93(18) . . ?
 C20 Fe2 C15 108.62(17) . . ?
 C20 Fe2 C18 68.46(16) . . ?
 C20 Fe2 C17 68.34(17) . . ?
 C20 Fe2 C16 40.84(18) . . ?
 C16 Fe2 C15 128.75(17) . . ?
 C16 Fe2 C18 67.98(16) . . ?
 C16 Fe2 C17 40.06(17) . . ?
 C21 S3 P1 97.47(12) . . ?
 C1 S1 P1 105.31(13) . . ?
 S3 P1 S1 104.68(5) . . ?
 S2 P1 S3 99.68(5) . . ?
 S2 P1 S1 100.81(5) . . ?
 C11 S2 P1 97.56(13) . . ?
 Fe3 C25 H25 127.0 . . ?
 C21 C25 Fe3 68.7(2) . . ?
 C21 C25 H25 126.1 . . ?
 C24 C25 Fe3 69.8(2) . . ?
 C24 C25 H25 126.1 . . ?
 C24 C25 C21 107.8(3) . . ?
 Fe1 C2 H2 125.7 . . ?
 C3 C2 Fe1 70.2(2) . . ?
 C3 C2 H2 126.2 . . ?
 C1 C2 Fe1 69.5(2) . . ?
 C1 C2 H2 126.2 . . ?
 C1 C2 C3 107.6(3) . . ?
 Fe3 C29 H29 125.4 . . ?
 C30 C29 Fe3 70.1(2) . . ?
 C30 C29 H29 126.0 . . ?
 C30 C29 C28 108.0(3) . . ?
 C28 C29 Fe3 70.1(2) . . ?
 C28 C29 H29 126.0 . . ?
 Fe1 C3 H3 126.7 . . ?
 C2 C3 Fe1 68.9(2) . . ?
 C2 C3 H3 125.9 . . ?
 C4 C3 Fe1 70.0(2) . . ?
 C4 C3 C2 108.1(3) . . ?
 C4 C3 H3 125.9 . . ?
 Fe3 C30 H30 126.3 . . ?
 C29 C30 Fe3 69.5(2) . . ?
 C29 C30 H30 126.0 . . ?
 C29 C30 C26 108.0(4) . . ?
 C26 C30 Fe3 69.8(2) . . ?
 C26 C30 H30 126.0 . . ?
 Fe2 C12 H12 125.9 . . ?
 C11 C12 Fe2 69.4(2) . . ?
 C11 C12 H12 126.4 . . ?
 C13 C12 Fe2 69.9(2) . . ?
 C13 C12 H12 126.4 . . ?
 C13 C12 C11 107.2(3) . . ?
 S3 C21 Fe3 124.30(19) . . ?
 C25 C21 Fe3 70.4(2) . . ?
 C25 C21 S3 124.9(3) . . ?
 C25 C21 C22 108.3(3) . . ?
 C22 C21 Fe3 69.4(2) . . ?
 C22 C21 S3 126.7(3) . . ?
 S1 C1 Fe1 120.7(2) . . ?
 C2 C1 Fe1 69.5(2) . . ?
 C2 C1 S1 126.8(3) . . ?
 C5 C1 Fe1 69.7(2) . . ?
 C5 C1 S1 124.9(3) . . ?
 C5 C1 C2 107.9(3) . . ?
 Fe3 C22 H22 126.1 . . ?
 C21 C22 Fe3 69.4(2) . . ?
 C21 C22 H22 126.4 . . ?
 C23 C22 Fe3 69.7(2) . . ?
 C23 C22 C21 107.2(3) . . ?
 C23 C22 H22 126.4 . . ?
 Fe1 C4 H4 126.8 . . ?
 C3 C4 Fe1 69.8(2) . . ?
 C3 C4 H4 125.9 . . ?
 C3 C4 C5 108.3(3) . . ?
 C5 C4 Fe1 69.1(2) . . ?
 C5 C4 H4 125.9 . . ?
 Fe3 C23 H23 126.2 . . ?
 C22 C23 Fe3 69.4(2) . . ?
 C22 C23 H23 125.8 . . ?
 C22 C23 C24 108.5(4) . . ?
 C24 C23 Fe3 70.2(2) . . ?
 C24 C23 H23 125.8 . . ?
 Fe2 C15 H15 127.2 . . ?
 C11 C15 Fe2 69.1(2) . . ?
 C11 C15 H15 126.1 . . ?
 C11 C15 C14 107.9(4) . . ?
 C14 C15 Fe2 69.1(2) . . ?
 C14 C15 H15 126.1 . . ?
 S2 C11 Fe2 126.1(2) . . ?
 C12 C11 Fe2 69.2(2) . . ?
 C12 C11 S2 125.8(3) . . ?
 C15 C11 Fe2 70.3(2) . . ?
 C15 C11 S2 125.9(3) . . ?
 C15 C11 C12 108.3(3) . . ?
 Fe3 C24 H24 126.7 . . ?
 C25 C24 Fe3 70.0(2) . . ?
 C25 C24 C23 108.2(3) . . ?
 C25 C24 H24 125.9 . . ?
 C23 C24 Fe3 69.0(2) . . ?
 C23 C24 H24 125.9 . . ?
 Fe2 C18 H18 126.3 . . ?
 C17 C18 Fe2 70.0(2) . . ?
 C17 C18 H18 126.0 . . ?
 C19 C18 Fe2 69.3(2) . . ?
 C19 C18 H18 126.0 . . ?
 C19 C18 C17 108.0(3) . . ?
 Fe3 C26 H26 125.8 . . ?
 C30 C26 Fe3 69.7(2) . . ?
 C30 C26 H26 126.0 . . ?
 C27 C26 Fe3 70.1(2) . . ?
 C27 C26 C30 108.0(4) . . ?
 C27 C26 H26 126.0 . . ?
 Fe2 C17 H17 126.5 . . ?
 C18 C17 Fe2 69.3(2) . . ?
 C18 C17 H17 126.1 . . ?
 C16 C17 Fe2 69.6(2) . . ?
 C16 C17 C18 107.8(4) . . ?
 C16 C17 H17 126.1 . . ?
 Fe3 C28 H28 126.2 . . ?
 C29 C28 Fe3 69.3(2) . . ?
 C29 C28 H28 126.0 . . ?
 C27 C28 Fe3 70.0(2) . . ?
 C27 C28 C29 108.0(4) . . ?
 C27 C28 H28 126.0 . . ?
 Fe1 C5 H5 125.8 . . ?
 C1 C5 Fe1 69.6(2) . . ?
 C1 C5 C4 108.1(3) . . ?
 C1 C5 H5 126.0 . . ?
 C4 C5 Fe1 70.3(2) . . ?
 C4 C5 H5 126.0 . . ?
 Fe2 C13 H13 127.0 . . ?
 C12 C13 Fe2 69.2(2) . . ?
 C12 C13 H13 125.8 . . ?
 C14 C13 Fe2 69.5(2) . . ?
 C14 C13 C12 108.4(3) . . ?
 C14 C13 H13 125.8 . . ?
 Fe2 C19 H19 125.8 . . ?
 C18 C19 Fe2 70.0(2) . . ?
 C18 C19 H19 126.0 . . ?
 C18 C19 C20 108.0(4) . . ?
 C20 C19 Fe2 69.8(2) . . ?
 C20 C19 H19 126.0 . . ?
 Fe2 C14 H14 125.9 . . ?
 C15 C14 Fe2 70.1(2) . . ?
 C15 C14 H14 125.9 . . ?
 C13 C14 Fe2 69.7(2) . . ?
 C13 C14 C15 108.2(4) . . ?
 C13 C14 H14 125.9 . . ?
 Fe2 C20 H20 126.2 . . ?
 C19 C20 Fe2 69.4(2) . . ?
 C19 C20 H20 126.4 . . ?
 C19 C20 C16 107.3(4) . . ?
 C16 C20 Fe2 69.6(2) . . ?
 C16 C20 H20 126.4 . . ?
 Fe1 C7 H7 126.5 . . ?
 C8 C7 Fe1 69.9(2) . . ?
 C8 C7 H7 126.2 . . ?
 C8 C7 C6 107.6(4) . . ?
 C6 C7 Fe1 69.0(2) . . ?
 C6 C7 H7 126.2 . . ?
 Fe2 C16 H16 126.1 . . ?
 C17 C16 Fe2 70.4(2) . . ?
 C17 C16 C20 108.8(4) . . ?
 C17 C16 H16 125.6 . . ?
 C20 C16 Fe2 69.5(2) . . ?
 C20 C16 H16 125.6 . . ?
 Fe1 C8 H8 125.9 . . ?
 C7 C8 Fe1 70.1(2) . . ?
 C7 C8 H8 125.5 . . ?
 C7 C8 C9 109.0(4) . . ?
 C9 C8 Fe1 70.0(2) . . ?
 C9 C8 H8 125.5 . . ?
 Fe3 C27 H27 126.3 . . ?
 C26 C27 Fe3 69.6(2) . . ?
 C26 C27 C28 107.9(4) . . ?
 C26 C27 H27 126.0 . . ?
 C28 C27 Fe3 69.6(2) . . ?
 C28 C27 H27 126.0 . . ?
 Fe1 C10 H10 125.8 . . ?
 C6 C10 Fe1 69.4(2) . . ?
 C6 C10 H10 126.1 . . ?
 C9 C10 Fe1 70.3(2) . . ?
 C9 C10 H10 126.1 . . ?
 C9 C10 C6 107.9(4) . . ?
 Fe1 C6 H6 125.4 . . ?
 C7 C6 Fe1 70.3(2) . . ?
 C7 C6 H6 126.0 . . ?
 C10 C6 Fe1 69.9(3) . . ?
 C10 C6 C7 108.0(4) . . ?
 C10 C6 H6 126.0 . . ?
 Fe1 C9 H9 126.5 . . ?
 C8 C9 Fe1 69.6(2) . . ?
 C8 C9 C10 107.5(4) . . ?
 C8 C9 H9 126.2 . . ?
 C10 C9 Fe1 69.2(2) . . ?
 C10 C9 H9 126.2 . . ?

_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  1.650
_oxdiff_exptl_absorpt_empirical_full_min  0.613
