data_sx1220_auto
_audit_creation_date               2025-01-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Minguez Espallargas, G.' guillermo.minguez@uv.es
;
University of Valencia
Spain
;

_audit_contact_author_address
;
University of Valencia
Spain
;
_audit_contact_author_email        guillermo.minguez@uv.es
_audit_contact_author_name         'Minguez Espallargas, G.'
_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           'C20 H16 Fe2 N8, 1[0.25ferrocene]'
_chemical_formula_sum              'C20 H16 Fe2 N8'
_chemical_formula_weight           480.11
_chemical_melting_point            ?
_chemical_oxdiff_formula           Fe10C10h10N4
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'

_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             12
_space_group_name_H-M_alt          'C 1 2/m 1'
_space_group_name_Hall             '-C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'

_cell_length_a                     21.8385(17)
_cell_length_b                     18.5683(15)
_cell_length_c                     14.3092(11)
_cell_angle_alpha                  90
_cell_angle_beta                   108.224(9)
_cell_angle_gamma                  90
_cell_volume                       5511.4(8)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      4772
_cell_measurement_temperature      120(3)
_cell_measurement_theta_max        60.7670
_cell_measurement_theta_min        3.1970
_shelx_estimated_absorpt_T_max     0.783
_shelx_estimated_absorpt_T_min     0.546
_exptl_absorpt_coefficient_mu      8.592
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.63707
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.102a (Rigaku Oxford Diffraction, 2023)
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      1.157
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1952
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1095
_diffrn_reflns_av_unetI/netI       0.0987
_diffrn_reflns_Laue_measured_fraction_full  0.977
_diffrn_reflns_Laue_measured_fraction_max  0.977
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              24946
_diffrn_reflns_point_group_measured_fraction_full  0.977
_diffrn_reflns_point_group_measured_fraction_max  0.977
_diffrn_reflns_theta_full          63.946
_diffrn_reflns_theta_max           63.946
_diffrn_reflns_theta_min           3.194
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(3)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.977
_diffrn_measured_fraction_theta_max  0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -27.00  38.00   0.50   10.00    --   -0.78  89.00 134.00  130
  2  ω    -33.00  18.00   0.50   10.00    --   -0.78 -89.00  19.00  102
  3  ω     32.00  64.00   0.50   30.00    --   76.48 -89.00  19.00   64
  4  ω     86.00 123.00   0.50   30.00    --   76.48  89.00 134.00   74
  5  ω   -103.00 -26.00   0.50   30.00    --  -78.04  89.00 134.00  154
  6  ω   -144.00 -93.00   0.50   30.00    --  -78.04 -89.00  19.00  102
  7  ω    -13.00  20.00   0.50   10.00    --   -0.78 -99.00-180.00   66
  8  ω     -6.00  43.00   0.50   10.00    --   -0.78  38.00  30.00   98
  9  ω    -17.00   9.00   0.50   10.00    --   -0.78 -99.00 -90.00   52
 10  ω    -12.00  13.00   0.50   10.00    --   -0.78 -99.00-120.00   50
 11  ω     14.00  78.00   0.50   30.00    --   76.48 -57.00 -90.00  128
 12  ω     59.00 112.00   0.50   30.00    --   76.48-125.00 -30.00  106
 13  ω     39.00  77.00   0.50   30.00    --   76.48 -57.00-180.00   76
 14  ω      7.00  89.00   0.50   30.00    --   76.48 -57.00-150.00  164
 15  ω     19.00 111.00   0.50   30.00    --   76.48-125.00  30.00  184
 16  ω   -136.00 -73.00   0.50   30.00    --  -78.04-125.00 -30.00  126
 17  ω    -88.00 -62.00   0.50   30.00    --  -78.04  77.00 120.00   52
 18  ω    -96.00 -47.00   0.50   30.00    --  -78.04  77.00-150.00   98
 19  ω    -54.00  -6.00   0.50   30.00    --  -78.04  77.00 120.00   96
 20  ω   -114.00 -87.00   0.50   30.00    --  -78.04 -99.00 -30.00   54
 21  ω    -90.00 -22.00   0.50   30.00    --  -78.04  57.00-120.00  136
 22  ω   -148.00 -77.00   0.50   30.00    --  -78.04 -38.00  30.00  142
 23  ω   -148.00 -69.00   0.50   30.00    --  -78.04 -57.00  30.00  158
 24  ω   -147.00 -86.00   0.50   30.00    --  -78.04 -99.00 120.00  122
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0399861500
_diffrn_orient_matrix_UB_12        0.0625860500
_diffrn_orient_matrix_UB_13        0.0596250000
_diffrn_orient_matrix_UB_21        -0.0623009000
_diffrn_orient_matrix_UB_22        0.0360305000
_diffrn_orient_matrix_UB_23        0.0055351000
_diffrn_orient_matrix_UB_31        0.0061861500
_diffrn_orient_matrix_UB_32        -0.0408620500
_diffrn_orient_matrix_UB_33        0.0961901000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2025
_reflns_number_total               4631
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.43.102a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.667
_refine_diff_density_min           -0.444
_refine_diff_density_rms           0.121
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.986
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       288
_refine_ls_number_reflns           4631
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1793
_refine_ls_R_factor_gt             0.0996
_refine_ls_restrained_S_all        0.986
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2826
_refine_ls_wR_factor_ref           0.3353
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: H14(0.7) H15(0.7) C16(0.3) H16(0.3) C17(0.3) H17(0.3) C18(0.3)
 H18(0.3) C19(0.3) H19(0.3) H24(0.6) H25(0.6) C26(0.4) H26(0.4) C27(0.4)
 H27(0.4) C28(0.4) H28(0.4) C29(0.4) H29(0.4) H44(0.2) H45(0.2) C46(0.8)
 H46(0.8) C47(0.8) H47(0.8) C48(0.8) H48(0.8) C49(0.8) H49(0.8)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C34(H34), C35(H35), C42(H42), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49)
;
_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 0.40277(7) 0.33997(10) 0.71575(11) 0.0717(6) Uani 1 1 d . . . . .
 Fe2 Fe 0.31976(7) 0.33966(10) 0.26898(11) 0.0796(6) Uani 1 1 d . . . . .
 N1 N 0.4271(4) 0.4418(5) 0.7759(6) 0.080(3) Uani 1 1 d . . . . .
 C2 C 0.3987(7) 0.500000 0.7319(11) 0.073(4) Uani 1 2 d S T P . .
 H2 H 0.361954 0.500001 0.674795 0.088 Uiso 1 2 calc R U P . .
 C3 C 0.4771(5) 0.4628(6) 0.8543(7) 0.083(3) Uani 1 1 d . . . . .
 H3 H 0.506464 0.432276 0.900297 0.099 Uiso 1 1 calc R U . . .
 N11 N 0.3465(4) 0.3537(5) 0.5733(6) 0.087(3) Uani 1 1 d . . . . .
 C12 C 0.3588(5) 0.3374(7) 0.4937(8) 0.087(4) Uani 1 1 d . . . . .
 H12 H 0.397567 0.313053 0.496288 0.104 Uiso 1 1 calc R U . . .
 N13 N 0.3168(4) 0.3551(6) 0.4082(6) 0.093(3) Uani 1 1 d . . . . .
 C14 C 0.2668(5) 0.3886(7) 0.4386(9) 0.092(4) Uani 1 1 d . . . . .
 H14 H 0.228147 0.409118 0.396553 0.110 Uiso 0.7 1 calc R U P A 1
 C15 C 0.2848(5) 0.3855(7) 0.5388(8) 0.090(4) Uani 1 1 d . . . . .
 H15 H 0.260100 0.402025 0.578626 0.108 Uiso 0.7 1 calc R U P B 1
 C16 C 0.2405(13) 0.4237(14) 0.584(2) 0.050(7) Uiso 0.3 1 d . . P C -2
 H16 H 0.252625 0.429038 0.653108 0.060 Uiso 0.3 1 calc R U P C -2
 C17 C 0.1870(15) 0.4491(16) 0.530(2) 0.059(8) Uiso 0.3 1 d . . P C -2
 H17 H 0.158756 0.467382 0.563421 0.071 Uiso 0.3 1 calc R U P C -2
 C18 C 0.1672(12) 0.4525(14) 0.4354(18) 0.044(6) Uiso 0.3 1 d . . P C -2
 H18 H 0.126870 0.473735 0.400921 0.053 Uiso 0.3 1 calc R U P C -2
 C19 C 0.2073(12) 0.4236(13) 0.3849(19) 0.044(6) Uiso 0.3 1 d . . P C -2
 H19 H 0.195183 0.427223 0.315301 0.053 Uiso 0.3 1 calc R U P C -2
 N21 N 0.4091(4) 0.3006(7) 0.2850(7) 0.090(3) Uani 1 1 d . . . . .
 C22 C 0.4595(5) 0.3325(6) 0.2755(8) 0.083(3) Uani 1 1 d . . . . .
 H22 H 0.456913 0.381484 0.255537 0.100 Uiso 1 1 calc R U . . .
 N23 N 0.5138(4) 0.2978(6) 0.2932(6) 0.081(3) Uani 1 1 d . . . . .
 C24 C 0.4993(6) 0.2321(9) 0.3191(9) 0.098(4) Uani 1 1 d . . . . .
 H24 H 0.528121 0.192434 0.336608 0.117 Uiso 0.6 1 calc R U P D 1
 C25 C 0.4337(7) 0.2317(8) 0.3162(9) 0.101(4) Uani 1 1 d . . . . .
 H25 H 0.410813 0.192447 0.332173 0.121 Uiso 0.6 1 calc R U P E 1
 C26 C 0.4033(11) 0.1698(12) 0.3366(15) 0.052(5) Uiso 0.4 1 d . . P F 2
 H26 H 0.359947 0.168669 0.337200 0.062 Uiso 0.4 1 calc R U P F 2
 C27 C 0.4417(17) 0.114(2) 0.355(2) 0.108(10) Uiso 0.4 1 d . . P F 2
 H27 H 0.421917 0.069161 0.360128 0.129 Uiso 0.4 1 calc R U P F 2
 C28 C 0.5037(18) 0.111(2) 0.367(2) 0.120(11) Uiso 0.4 1 d . . P F 2
 H28 H 0.526069 0.067021 0.386871 0.144 Uiso 0.4 1 calc R U P F 2
 C29 C 0.5383(13) 0.1721(13) 0.3500(17) 0.066(7) Uiso 0.4 1 d . . P F 2
 H29 H 0.583308 0.171758 0.358991 0.079 Uiso 0.4 1 calc R U P F 2
 N31 N 0.3199(4) 0.4389(5) 0.2093(6) 0.081(3) Uani 1 1 d . . . . .
 C32 C 0.3155(6) 0.500000 0.2586(12) 0.087(5) Uani 1 2 d S T P . .
 H32 H 0.309854 0.500000 0.321800 0.104 Uiso 1 2 calc R U P . .
 C33 C 0.3309(5) 0.4612(6) 0.1251(7) 0.078(3) Uani 1 1 d . . . . .
 C34 C 0.3397(5) 0.4234(8) 0.0445(10) 0.104(4) Uani 1 1 d . . . . .
 H34 H 0.339889 0.372231 0.043868 0.124 Uiso 1 1 calc R U . . .
 C35 C 0.3483(6) 0.4631(8) -0.0359(10) 0.121(6) Uani 1 1 d . . . . .
 H35 H 0.354079 0.437905 -0.090277 0.145 Uiso 1 1 calc R U . . .
 N41 N 0.3494(3) 0.2818(5) 0.7794(5) 0.069(2) Uani 1 1 d . . . . .
 C42 C 0.2903(4) 0.2535(6) 0.7317(7) 0.080(3) Uani 1 1 d . . . . .
 H42 H 0.270636 0.258492 0.662756 0.096 Uiso 1 1 calc R U . . .
 N43 N 0.2622(3) 0.2184(5) 0.7877(6) 0.078(3) Uani 1 1 d . . . . .
 C44 C 0.3063(5) 0.2211(6) 0.8823(7) 0.075(3) Uani 1 1 d . . . . .
 H44 H 0.301556 0.199294 0.939783 0.090 Uiso 0.2 1 calc R U P G 1
 C45 C 0.3593(5) 0.2624(6) 0.8762(7) 0.071(3) Uani 1 1 d . . . . .
 H45 H 0.395924 0.274800 0.930161 0.085 Uiso 0.2 1 calc R U P H 1
 C46 C 0.4130(6) 0.2686(8) 0.9583(9) 0.079(4) Uani 0.8 1 d . . P I 2
 H46 H 0.449063 0.295910 0.955039 0.095 Uiso 0.8 1 calc R U P I 2
 C47 C 0.4143(8) 0.2353(8) 1.0443(9) 0.092(5) Uani 0.8 1 d . . P I 2
 H47 H 0.452070 0.238287 1.099580 0.111 Uiso 0.8 1 calc R U P I 2
 C48 C 0.3621(7) 0.1980(9) 1.0521(9) 0.093(5) Uani 0.8 1 d . . P I 2
 H48 H 0.363726 0.177325 1.113559 0.112 Uiso 0.8 1 calc R U P I 2
 C49 C 0.3072(7) 0.1896(8) 0.9727(9) 0.086(4) Uani 0.8 1 d . . P I 2
 H49 H 0.271179 0.163453 0.978567 0.103 Uiso 0.8 1 calc R U P I 2


_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 N1 2.076(10) . ?
 Fe1 N11 2.040(9) . ?
 Fe1 N23 2.023(10) 2_656 ?
 Fe1 N41 2.005(7) . ?
 Fe2 N13 2.034(9) . ?
 Fe2 N21 2.026(10) . ?
 Fe2 N31 2.031(10) . ?
 Fe2 N43 2.029(8) 7_556 ?
 N1 C2 1.306(11) . ?
 N1 C3 1.355(12) . ?
 C2 H2 0.9500 . ?
 C3 C3 1.38(2) 6_565 ?
 C3 H3 0.9500 . ?
 N11 C12 1.286(12) . ?
 N11 C15 1.411(13) . ?
 C12 H12 0.9500 . ?
 C12 N13 1.321(12) . ?
 N13 C14 1.437(14) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.364(14) . ?
 C14 C19 1.44(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.50(3) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.27(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.29(4) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.40(3) . ?
 C19 H19 0.9500 . ?
 N21 C22 1.293(12) . ?
 N21 C25 1.406(15) . ?
 C22 H22 0.9500 . ?
 C22 N23 1.303(12) . ?
 N23 C24 1.341(15) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.421(16) . ?
 C24 C29 1.39(3) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.40(2) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.31(4) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.31(4) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.42(4) . ?
 C29 H29 0.9500 . ?
 N31 C32 1.355(11) . ?
 N31 C33 1.364(12) . ?
 C32 H32 0.9500 . ?
 C33 C33 1.44(2) 6_565 ?
 C33 C34 1.414(15) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.426(16) . ?
 C35 C35 1.37(3) 6_565 ?
 C35 H35 0.9500 . ?
 N41 C42 1.362(11) . ?
 N41 C45 1.382(11) . ?
 C42 H42 0.9500 . ?
 C42 N43 1.324(11) . ?
 N43 C44 1.395(12) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.415(13) . ?
 C44 C49 1.414(15) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.380(14) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.370(17) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.368(18) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.378(17) . ?
 C49 H49 0.9500 . ?

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
 N11 Fe1 N1 107.2(4) . . ?
 N23 Fe1 N1 105.1(4) 2_656 . ?
 N23 Fe1 N11 105.0(4) 2_656 . ?
 N41 Fe1 N1 114.3(3) . . ?
 N41 Fe1 N11 105.5(3) . . ?
 N41 Fe1 N23 118.9(4) . 2_656 ?
 N21 Fe2 N13 105.3(4) . . ?
 N21 Fe2 N31 104.1(4) . . ?
 N21 Fe2 N43 123.6(4) . 7_556 ?
 N31 Fe2 N13 106.8(4) . . ?
 N43 Fe2 N13 99.9(3) 7_556 . ?
 N43 Fe2 N31 115.5(3) 7_556 . ?
 C2 N1 Fe1 122.2(8) . . ?
 C2 N1 C3 107.3(11) . . ?
 C3 N1 Fe1 129.9(8) . . ?
 N1 C2 N1 111.8(14) 6_565 . ?
 N1 C2 H2 124.1 6_565 . ?
 N1 C2 H2 124.1 . . ?
 N1 C3 C3 106.8(6) . 6_565 ?
 N1 C3 H3 126.6 . . ?
 C3 C3 H3 126.6 6_565 . ?
 C12 N11 Fe1 128.9(8) . . ?
 C12 N11 C15 103.3(9) . . ?
 C15 N11 Fe1 127.8(8) . . ?
 N11 C12 H12 120.5 . . ?
 N11 C12 N13 119.0(11) . . ?
 N13 C12 H12 120.5 . . ?
 C12 N13 Fe2 130.2(9) . . ?
 C12 N13 C14 101.6(9) . . ?
 C14 N13 Fe2 128.2(8) . . ?
 N13 C14 H14 126.2 . . ?
 N13 C14 C19 132.6(14) . . ?
 C15 C14 N13 107.7(10) . . ?
 C15 C14 H14 126.2 . . ?
 C15 C14 C19 119.7(14) . . ?
 N11 C15 H15 125.8 . . ?
 N11 C15 C16 136.3(14) . . ?
 C14 C15 N11 108.4(9) . . ?
 C14 C15 H15 125.8 . . ?
 C14 C15 C16 114.7(14) . . ?
 C15 C16 H16 119.5 . . ?
 C17 C16 C15 121(3) . . ?
 C17 C16 H16 119.5 . . ?
 C16 C17 H17 116.8 . . ?
 C16 C17 C18 126(3) . . ?
 C18 C17 H17 116.8 . . ?
 C17 C18 H18 121.2 . . ?
 C17 C18 C19 118(3) . . ?
 C19 C18 H18 121.2 . . ?
 C14 C19 H19 119.9 . . ?
 C18 C19 C14 120(2) . . ?
 C18 C19 H19 119.9 . . ?
 C22 N21 Fe2 130.2(10) . . ?
 C22 N21 C25 101.4(10) . . ?
 C25 N21 Fe2 128.3(9) . . ?
 N21 C22 H22 119.8 . . ?
 N21 C22 N23 120.4(11) . . ?
 N23 C22 H22 119.8 . . ?
 C22 N23 Fe1 125.4(9) . 2_656 ?
 C22 N23 C24 102.9(10) . . ?
 C24 N23 Fe1 131.7(8) . 2_656 ?
 N23 C24 H24 125.7 . . ?
 N23 C24 C25 108.7(12) . . ?
 N23 C24 C29 130.0(15) . . ?
 C25 C24 H24 125.7 . . ?
 C29 C24 C25 121.2(17) . . ?
 N21 C25 C24 106.6(12) . . ?
 N21 C25 H25 126.7 . . ?
 C24 C25 H25 126.7 . . ?
 C26 C25 N21 130.9(15) . . ?
 C26 C25 C24 122.5(16) . . ?
 C25 C26 H26 123.9 . . ?
 C27 C26 C25 112(2) . . ?
 C27 C26 H26 123.9 . . ?
 C26 C27 H27 115.5 . . ?
 C26 C27 C28 129(4) . . ?
 C28 C27 H27 115.5 . . ?
 C27 C28 H28 119.1 . . ?
 C27 C28 C29 122(4) . . ?
 C29 C28 H28 119.1 . . ?
 C24 C29 C28 113(3) . . ?
 C24 C29 H29 123.6 . . ?
 C28 C29 H29 123.6 . . ?
 C32 N31 Fe2 122.1(8) . . ?
 C32 N31 C33 105.4(11) . . ?
 C33 N31 Fe2 132.1(8) . . ?
 N31 C32 N31 113.7(14) 6_565 . ?
 N31 C32 H32 123.2 6_565 . ?
 N31 C32 H32 123.2 . . ?
 N31 C33 C33 107.7(6) . 6_565 ?
 N31 C33 C34 132.5(11) . . ?
 C34 C33 C33 119.8(7) . 6_565 ?
 C33 C34 H34 120.4 . . ?
 C33 C34 C35 119.1(13) . . ?
 C35 C34 H34 120.4 . . ?
 C34 C35 H35 119.5 . . ?
 C35 C35 C34 121.1(8) 6_565 . ?
 C35 C35 H35 119.5 6_565 . ?
 C42 N41 Fe1 125.1(6) . . ?
 C42 N41 C45 103.2(7) . . ?
 C45 N41 Fe1 131.7(6) . . ?
 N41 C42 H42 122.2 . . ?
 N43 C42 N41 115.7(8) . . ?
 N43 C42 H42 122.2 . . ?
 C42 N43 Fe2 122.5(7) . 7_556 ?
 C42 N43 C44 105.1(8) . . ?
 C44 N43 Fe2 131.4(7) . 7_556 ?
 N43 C44 H44 126.6 . . ?
 N43 C44 C45 106.8(9) . . ?
 N43 C44 C49 133.0(10) . . ?
 C45 C44 H44 126.6 . . ?
 C49 C44 C45 120.2(10) . . ?
 N41 C45 C44 109.2(9) . . ?
 N41 C45 H45 125.4 . . ?
 C44 C45 H45 125.4 . . ?
 C46 C45 N41 131.0(10) . . ?
 C46 C45 C44 119.2(10) . . ?
 C45 C46 H46 120.0 . . ?
 C47 C46 C45 120.0(12) . . ?
 C47 C46 H46 120.0 . . ?
 C46 C47 H47 119.4 . . ?
 C48 C47 C46 121.3(13) . . ?
 C48 C47 H47 119.4 . . ?
 C47 C48 H48 119.3 . . ?
 C47 C48 C49 121.5(13) . . ?
 C49 C48 H48 119.3 . . ?
 C44 C49 H49 121.1 . . ?
 C48 C49 C44 117.9(12) . . ?
 C48 C49 H49 121.1 . . ?

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 N1 C2 N1 -171.6(5) . . . 6_565 ?
 Fe1 N1 C3 C3 170.9(5) . . . 6_565 ?
 Fe1 N11 C12 N13 -175.9(8) . . . . ?
 Fe1 N11 C15 C14 175.5(8) . . . . ?
 Fe1 N11 C15 C16 5(2) . . . . ?
 Fe1 N23 C24 C25 177.9(7) 2_656 . . . ?
 Fe1 N23 C24 C29 1(2) 2_656 . . . ?
 Fe1 N41 C42 N43 -178.1(7) . . . . ?
 Fe1 N41 C45 C44 179.6(7) . . . . ?
 Fe1 N41 C45 C46 -10.0(18) . . . . ?
 Fe2 N13 C14 C15 178.7(8) . . . . ?
 Fe2 N13 C14 C19 -4(2) . . . . ?
 Fe2 N21 C22 N23 177.2(8) . . . . ?
 Fe2 N21 C25 C24 -177.5(7) . . . . ?
 Fe2 N21 C25 C26 6(2) . . . . ?
 Fe2 N31 C32 N31 176.6(5) . . . 6_565 ?
 Fe2 N31 C33 C33 -174.3(6) . . . 6_565 ?
 Fe2 N31 C33 C34 7.6(17) . . . . ?
 Fe2 N43 C44 C45 171.1(7) 7_556 . . . ?
 Fe2 N43 C44 C49 -6.0(19) 7_556 . . . ?
 C2 N1 C3 C3 -0.2(9) . . . 6_565 ?
 C3 N1 C2 N1 0.3(16) . . . 6_565 ?
 N11 C12 N13 Fe2 179.3(8) . . . . ?
 N11 C12 N13 C14 -1.1(14) . . . . ?
 N11 C15 C16 C17 177(2) . . . . ?
 C12 N11 C15 C14 -3.0(13) . . . . ?
 C12 N11 C15 C16 -173.2(19) . . . . ?
 C12 N13 C14 C15 -1.0(13) . . . . ?
 C12 N13 C14 C19 176.7(18) . . . . ?
 N13 C14 C15 N11 2.5(14) . . . . ?
 N13 C14 C15 C16 175.1(14) . . . . ?
 N13 C14 C19 C18 -179.5(17) . . . . ?
 C14 C15 C16 C17 8(3) . . . . ?
 C15 N11 C12 N13 2.6(14) . . . . ?
 C15 C14 C19 C18 -2(3) . . . . ?
 C15 C16 C17 C18 -8(5) . . . . ?
 C16 C17 C18 C19 2(5) . . . . ?
 C17 C18 C19 C14 3(4) . . . . ?
 C19 C14 C15 N11 -175.6(15) . . . . ?
 C19 C14 C15 C16 -3(2) . . . . ?
 N21 C22 N23 Fe1 -178.8(8) . . . 2_656 ?
 N21 C22 N23 C24 -0.2(14) . . . . ?
 N21 C25 C26 C27 173.8(19) . . . . ?
 C22 N21 C25 C24 -1.2(12) . . . . ?
 C22 N21 C25 C26 -177.6(16) . . . . ?
 C22 N23 C24 C25 -0.6(13) . . . . ?
 C22 N23 C24 C29 -177.3(17) . . . . ?
 N23 C24 C25 N21 1.1(14) . . . . ?
 N23 C24 C25 C26 177.9(14) . . . . ?
 N23 C24 C29 C28 -177.3(19) . . . . ?
 C24 C25 C26 C27 -2(3) . . . . ?
 C25 N21 C22 N23 0.9(14) . . . . ?
 C25 C24 C29 C28 6(3) . . . . ?
 C25 C26 C27 C28 8(5) . . . . ?
 C26 C27 C28 C29 -7(6) . . . . ?
 C27 C28 C29 C24 -1(4) . . . . ?
 C29 C24 C25 N21 178.2(15) . . . . ?
 C29 C24 C25 C26 -5(2) . . . . ?
 N31 C33 C34 C35 177.7(11) . . . . ?
 C32 N31 C33 C33 -1.8(9) . . . 6_565 ?
 C32 N31 C33 C34 -179.8(12) . . . . ?
 C33 N31 C32 N31 3.1(15) . . . 6_565 ?
 C33 C33 C34 C35 -0.2(13) 6_565 . . . ?
 C33 C34 C35 C35 0.2(13) . . . 6_565 ?
 N41 C42 N43 Fe2 -171.4(7) . . . 7_556 ?
 N41 C42 N43 C44 -1.6(13) . . . . ?
 N41 C45 C46 C47 -170.0(12) . . . . ?
 C42 N41 C45 C44 1.7(11) . . . . ?
 C42 N41 C45 C46 172.1(13) . . . . ?
 C42 N43 C44 C45 2.6(12) . . . . ?
 C42 N43 C44 C49 -174.5(13) . . . . ?
 N43 C44 C45 N41 -2.7(12) . . . . ?
 N43 C44 C45 C46 -174.4(10) . . . . ?
 N43 C44 C49 C48 174.0(13) . . . . ?
 C44 C45 C46 C47 -0.4(19) . . . . ?
 C45 N41 C42 N43 0.0(12) . . . . ?
 C45 C44 C49 C48 -2.8(19) . . . . ?
 C45 C46 C47 C48 -3(2) . . . . ?
 C46 C47 C48 C49 3(2) . . . . ?
 C47 C48 C49 C44 0(2) . . . . ?
 C49 C44 C45 N41 174.8(11) . . . . ?
 C49 C44 C45 C46 3.1(17) . . . . ?

_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 0.000 0.000 0.500 132.5 21.3 ?
 2 0.000 0.500 0.000 489.7 122.2 '4 0.25ferrocene'
 3 0.500 0.000 0.000 489.7 122.2 '4 0.25ferrocene'
 4 0.500 0.500 0.500 132.5 21.3 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_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  1.527
_oxdiff_exptl_absorpt_empirical_full_min  0.679
