# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_md611_ak01_sq
_database_code_depnum_ccdc_archive 'CCDC 1970365'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H60 Fe3 N6'
_chemical_formula_sum            'C84 H60 Fe3 N6'
_chemical_formula_weight         1320.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         C84H60Fe3N6
_chemical_oxdiff_usercomment     'crystallized from benzene solution'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.9627(11)
_cell_length_b                   24.9627(11)
_cell_length_c                   20.5795(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11105.8(11)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2783
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.8120
_cell_measurement_theta_min      3.3760
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark pink'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11433
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  10.00   0.50  100.00    --   15.71 -38.00  90.00  106
  2  ω    -42.00  32.00   0.50  100.00    --   15.71 -38.00-150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194972000
_diffrn_orient_matrix_UB_12      -0.0207269000
_diffrn_orient_matrix_UB_13      -0.0243091000
_diffrn_orient_matrix_UB_21      -0.0189633000
_diffrn_orient_matrix_UB_22      -0.0209585000
_diffrn_orient_matrix_UB_23      0.0244287000
_diffrn_orient_matrix_UB_31      -0.0183514000
_diffrn_orient_matrix_UB_32      0.0143840000
_diffrn_orient_matrix_UB_33      0.0005773000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3409
_reflns_number_total             5389
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.354
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.964
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C31(H31), C14(H14), C11(H11), C6(H6), C12(H12), C25(H25),
 C5(H5), C26(H26), C22(H22), C29(H29), C2(H2), C28(H28), C4(H4), C24(H24),
 C9(H9), C23(H23), C3(H3), C8(H8)
;
_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 0.38169(2) 0.45026(2) 0.19461(2) 0.04172(14) Uani 1 1 d . . . . .
N1 N 0.23972(9) 0.31653(9) 0.09603(10) 0.0497(5) Uani 1 1 d . . . . .
N2 N 0.23965(9) 0.31545(9) 0.27484(10) 0.0480(5) Uani 1 1 d . . . . .
C33 C 0.04828(10) 0.06182(10) 0.26651(11) 0.0374(5) Uani 1 1 d . . . . .
C30 C 0.09917(10) 0.12727(10) 0.26861(11) 0.0385(5) Uani 1 1 d . . . . .
C34 C 0.06070(10) 0.01339(10) 0.26649(11) 0.0402(6) Uani 1 1 d . . . . .
H34 H 0.101625 0.022381 0.266449 0.048 Uiso 1 1 calc R . . . .
C27 C 0.19517(11) 0.25168(11) 0.27241(12) 0.0428(6) Uani 1 1 d . . . . .
C32 C 0.13600(11) 0.23513(11) 0.29295(11) 0.0426(6) Uani 1 1 d . . . . .
H32 H 0.127603 0.265367 0.307780 0.051 Uiso 1 1 calc R . . . .
C31 C 0.08947(11) 0.17405(11) 0.29152(11) 0.0430(6) Uani 1 1 d . . . . .
H31 H 0.050330 0.163877 0.306395 0.052 Uiso 1 1 calc R . . . .
C13 C 0.04754(11) 0.06231(11) 0.08507(11) 0.0426(6) Uani 1 1 d . . . . .
C14 C 0.06090(11) 0.01444(11) 0.08505(11) 0.0441(6) Uani 1 1 d . . . . .
H14 H 0.102063 0.024195 0.085030 0.053 Uiso 1 1 calc R . . . .
C10 C 0.09783(11) 0.12814(11) 0.08565(11) 0.0430(6) Uani 1 1 d . . . . .
C7 C 0.19433(11) 0.25284(11) 0.09181(12) 0.0460(6) Uani 1 1 d . . . . .
C1 C 0.34353(11) 0.39812(12) 0.11157(11) 0.0459(6) Uani 1 1 d . . . . .
C21 C 0.34317(11) 0.39841(12) 0.27659(12) 0.0471(6) Uani 1 1 d . . . . .
C11 C 0.08908(11) 0.17434(12) 0.11359(12) 0.0477(6) Uani 1 1 d . . . . .
H11 H 0.050648 0.163759 0.130969 0.057 Uiso 1 1 calc R . . . .
C6 C 0.29572(12) 0.33303(12) 0.10845(12) 0.0493(6) Uani 1 1 d . . . . .
H6 H 0.306527 0.302877 0.115735 0.059 Uiso 1 1 calc R . . . .
C12 C 0.13614(11) 0.23526(12) 0.11597(12) 0.0505(7) Uani 1 1 d . . . . .
H12 H 0.128564 0.264950 0.134125 0.061 Uiso 1 1 calc R . . . .
C25 C 0.40937(11) 0.42472(12) 0.27668(12) 0.0524(7) Uani 1 1 d . . . . .
H25 H 0.430473 0.402829 0.278126 0.063 Uiso 1 1 calc R . . . .
C5 C 0.40904(12) 0.42187(13) 0.11405(12) 0.0538(7) Uani 1 1 d . . . . .
H5 H 0.428529 0.398407 0.114351 0.065 Uiso 1 1 calc R . . . .
C26 C 0.29711(12) 0.33313(11) 0.27644(12) 0.0475(6) Uani 1 1 d . . . . .
H26 H 0.309714 0.303820 0.277531 0.057 Uiso 1 1 calc R . . . .
C22 C 0.33106(12) 0.44829(12) 0.27315(12) 0.0533(7) Uani 1 1 d . . . . .
H22 H 0.292229 0.444859 0.271705 0.064 Uiso 1 1 calc R . . . .
C29 C 0.15857(11) 0.14475(11) 0.24622(13) 0.0537(7) Uani 1 1 d . . . . .
H29 H 0.166632 0.114747 0.229894 0.064 Uiso 1 1 calc R . . . .
C2 C 0.33457(12) 0.44992(12) 0.11275(12) 0.0529(7) Uani 1 1 d . . . . .
H2 H 0.296549 0.448329 0.111818 0.064 Uiso 1 1 calc R . . . .
C28 C 0.20548(11) 0.20567(12) 0.24786(14) 0.0559(7) Uani 1 1 d . . . . .
H28 H 0.244511 0.216116 0.232359 0.067 Uiso 1 1 calc R . . . .
C4 C 0.43864(13) 0.48684(13) 0.11595(12) 0.0581(7) Uani 1 1 d . . . . .
H4 H 0.481137 0.513773 0.117221 0.070 Uiso 1 1 calc R . . . .
C24 C 0.43650(13) 0.48985(13) 0.27417(12) 0.0574(7) Uani 1 1 d . . . . .
H24 H 0.478666 0.518312 0.273820 0.069 Uiso 1 1 calc R . . . .
C9 C 0.15619(12) 0.14713(12) 0.05929(12) 0.0525(7) Uani 1 1 d . . . . .
H9 H 0.163450 0.118126 0.038882 0.063 Uiso 1 1 calc R . . . .
C23 C 0.38864(13) 0.50408(12) 0.27230(13) 0.0588(7) Uani 1 1 d . . . . .
H23 H 0.393963 0.543689 0.270761 0.071 Uiso 1 1 calc R . . . .
C3 C 0.39277(13) 0.50409(13) 0.11558(13) 0.0594(7) Uani 1 1 d . . . . .
H3 H 0.399807 0.544346 0.116970 0.071 Uiso 1 1 calc R . . . .
C8 C 0.20332(12) 0.20782(12) 0.06277(12) 0.0536(7) Uani 1 1 d . . . . .
H8 H 0.241818 0.218751 0.045325 0.064 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 C1 2.069(2) . ?
Fe1 C21 2.050(2) . ?
Fe1 C25 2.044(2) . ?
Fe1 C5 2.050(3) . ?
Fe1 C22 2.037(2) . ?
Fe1 C2 2.052(2) . ?
Fe1 C4 2.044(2) . ?
Fe1 C24 2.044(3) . ?
Fe1 C23 2.039(3) . ?
Fe1 C3 2.038(3) . ?
N1 C7 1.421(3) . ?
N1 C6 1.270(3) . ?
N2 C27 1.415(3) . ?
N2 C26 1.273(3) . ?
C33 C30 1.486(3) . ?
C33 C34 1.394(3) 2 ?
C33 C34 1.390(3) . ?
C30 C31 1.388(3) . ?
C30 C29 1.398(3) . ?
C34 H34 0.9300 . ?
C27 C32 1.386(3) . ?
C27 C28 1.391(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(3) . ?
C31 H31 0.9300 . ?
C13 C14 1.392(3) 2 ?
C13 C14 1.392(3) . ?
C13 C10 1.488(3) . ?
C14 H14 0.9300 . ?
C10 C11 1.400(3) . ?
C10 C9 1.397(3) . ?
C7 C12 1.383(3) . ?
C7 C8 1.386(3) . ?
C1 C6 1.459(3) . ?
C1 C5 1.435(3) . ?
C1 C2 1.418(3) . ?
C21 C25 1.441(3) . ?
C21 C26 1.450(3) . ?
C21 C22 1.422(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.416(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.407(4) . ?
C26 H26 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.416(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.380(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.407(4) . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.411(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.407(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.379(3) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C8 H8 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
C21 Fe1 C1 111.07(10) . . ?
C21 Fe1 C2 125.88(10) . . ?
C25 Fe1 C1 127.40(11) . . ?
C25 Fe1 C21 41.22(9) . . ?
C25 Fe1 C5 109.73(11) . . ?
C25 Fe1 C2 163.64(10) . . ?
C25 Fe1 C4 121.72(11) . . ?
C25 Fe1 C24 40.52(10) . . ?
C5 Fe1 C1 40.77(10) . . ?
C5 Fe1 C21 125.42(11) . . ?
C5 Fe1 C2 67.91(11) . . ?
C22 Fe1 C1 123.72(10) . . ?
C22 Fe1 C21 40.73(10) . . ?
C22 Fe1 C25 68.85(11) . . ?
C22 Fe1 C5 160.61(10) . . ?
C22 Fe1 C2 107.69(11) . . ?
C22 Fe1 C4 157.49(11) . . ?
C22 Fe1 C24 68.49(11) . . ?
C22 Fe1 C23 40.64(10) . . ?
C22 Fe1 C3 121.81(12) . . ?
C2 Fe1 C1 40.26(10) . . ?
C4 Fe1 C1 68.01(10) . . ?
C4 Fe1 C21 159.37(11) . . ?
C4 Fe1 C5 40.20(11) . . ?
C4 Fe1 C2 67.72(11) . . ?
C4 Fe1 C24 105.70(11) . . ?
C24 Fe1 C1 162.18(11) . . ?
C24 Fe1 C21 68.61(10) . . ?
C24 Fe1 C5 123.85(11) . . ?
C24 Fe1 C2 154.60(11) . . ?
C23 Fe1 C1 157.32(11) . . ?
C23 Fe1 C21 68.23(11) . . ?
C23 Fe1 C25 68.09(12) . . ?
C23 Fe1 C5 158.24(11) . . ?
C23 Fe1 C2 120.41(12) . . ?
C23 Fe1 C4 121.04(11) . . ?
C23 Fe1 C24 40.31(11) . . ?
C3 Fe1 C1 67.90(11) . . ?
C3 Fe1 C21 159.90(11) . . ?
C3 Fe1 C25 155.41(11) . . ?
C3 Fe1 C5 67.90(11) . . ?
C3 Fe1 C2 40.22(10) . . ?
C3 Fe1 C4 40.43(11) . . ?
C3 Fe1 C24 118.88(11) . . ?
C3 Fe1 C23 104.62(12) . . ?
C6 N1 C7 120.5(2) . . ?
C26 N2 C27 120.3(2) . . ?
C34 C33 C30 121.1(2) . . ?
C34 C33 C30 120.8(2) 2 . ?
C34 C33 C34 118.1(2) . 2 ?
C31 C30 C33 121.4(2) . . ?
C31 C30 C29 116.9(2) . . ?
C29 C30 C33 121.6(2) . . ?
C33 C34 C33 121.9(2) . 3 ?
C33 C34 H34 119.1 . . ?
C33 C34 H34 119.1 3 . ?
C32 C27 N2 116.4(2) . . ?
C32 C27 C28 118.3(2) . . ?
C28 C27 N2 125.2(2) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(2) . . ?
C32 C31 H31 118.9 . . ?
C14 C13 C14 117.7(3) . 2 ?
C14 C13 C10 121.1(2) . . ?
C14 C13 C10 121.2(2) 2 . ?
C13 C14 C13 122.3(3) . 3 ?
C13 C14 H14 118.9 3 . ?
C13 C14 H14 118.9 . . ?
C11 C10 C13 121.3(2) . . ?
C9 C10 C13 122.2(2) . . ?
C9 C10 C11 116.5(2) . . ?
C12 C7 N1 117.2(2) . . ?
C12 C7 C8 117.9(2) . . ?
C8 C7 N1 124.9(2) . . ?
C6 C1 Fe1 126.84(17) . . ?
C5 C1 Fe1 68.88(14) . . ?
C5 C1 C6 126.2(2) . . ?
C2 C1 Fe1 69.22(14) . . ?
C2 C1 C6 127.0(2) . . ?
C2 C1 C5 106.8(2) . . ?
C25 C21 Fe1 69.16(13) . . ?
C25 C21 C26 126.6(2) . . ?
C26 C21 Fe1 124.45(18) . . ?
C22 C21 Fe1 69.15(14) . . ?
C22 C21 C25 107.4(2) . . ?
C22 C21 C26 126.0(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
N1 C6 C1 121.6(2) . . ?
N1 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.1(2) . . ?
C11 C12 H12 119.4 . . ?
Fe1 C25 H25 126.1 . . ?
C21 C25 Fe1 69.61(14) . . ?
C21 C25 H25 126.1 . . ?
C24 C25 Fe1 69.74(15) . . ?
C24 C25 C21 107.7(2) . . ?
C24 C25 H25 126.1 . . ?
Fe1 C5 H5 125.6 . . ?
C1 C5 Fe1 70.36(14) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 69.68(15) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 H5 126.0 . . ?
N2 C26 C21 120.8(2) . . ?
N2 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
Fe1 C22 H22 125.6 . . ?
C21 C22 Fe1 70.12(14) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 Fe1 69.76(15) . . ?
C23 C22 C21 107.8(2) . . ?
C23 C22 H22 126.1 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29 119.4 . . ?
Fe1 C2 H2 126.0 . . ?
C1 C2 Fe1 70.52(14) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 Fe1 69.37(15) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 H2 125.7 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
Fe1 C4 H4 126.0 . . ?
C5 C4 Fe1 70.12(14) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 C3 108.2(2) . . ?
C3 C4 Fe1 69.58(15) . . ?
C3 C4 H4 125.9 . . ?
Fe1 C24 H24 126.3 . . ?
C25 C24 Fe1 69.74(15) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 Fe1 69.67(15) . . ?
C23 C24 C25 108.2(2) . . ?
C23 C24 H24 125.9 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
Fe1 C23 H23 126.4 . . ?
C22 C23 Fe1 69.60(15) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 Fe1 70.03(15) . . ?
C24 C23 C22 108.9(3) . . ?
C24 C23 H23 125.6 . . ?
Fe1 C3 H3 125.3 . . ?
C2 C3 Fe1 70.41(15) . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 69.99(15) . . ?
C4 C3 H3 125.9 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?

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 C1 C6 N1 102.0(3) . . . . ?
Fe1 C1 C5 C4 -59.70(18) . . . . ?
Fe1 C1 C2 C3 59.10(18) . . . . ?
Fe1 C21 C25 C24 59.56(17) . . . . ?
Fe1 C21 C26 N2 -89.9(3) . . . . ?
Fe1 C21 C22 C23 -59.81(18) . . . . ?
Fe1 C25 C24 C23 59.26(19) . . . . ?
Fe1 C5 C4 C3 -59.34(19) . . . . ?
Fe1 C22 C23 C24 -59.16(19) . . . . ?
Fe1 C2 C3 C4 60.03(19) . . . . ?
Fe1 C4 C3 C2 -60.30(19) . . . . ?
Fe1 C24 C23 C22 58.90(19) . . . . ?
N1 C7 C12 C11 179.7(2) . . . . ?
N1 C7 C8 C9 -178.3(2) . . . . ?
N2 C27 C32 C31 179.2(2) . . . . ?
N2 C27 C28 C29 -178.5(2) . . . . ?
C33 C30 C31 C32 -179.1(2) . . . . ?
C33 C30 C29 C28 179.5(2) . . . . ?
C30 C33 C34 C33 178.03(15) . . . 3 ?
C30 C29 C28 C27 0.5(4) . . . . ?
C34 C33 C30 C31 21.4(3) 2 . . . ?
C34 C33 C30 C31 -156.7(2) . . . . ?
C34 C33 C30 C29 -157.1(2) 2 . . . ?
C34 C33 C30 C29 24.9(3) . . . . ?
C34 C33 C34 C33 -0.1(5) 2 . . 3 ?
C27 N2 C26 C21 177.8(2) . . . . ?
C27 C32 C31 C30 -1.4(4) . . . . ?
C32 C27 C28 C29 -2.4(4) . . . . ?
C31 C30 C29 C28 1.0(4) . . . . ?
C13 C10 C11 C12 178.1(2) . . . . ?
C13 C10 C9 C8 -177.0(2) . . . . ?
C14 C13 C14 C13 0.0(5) 2 . . 3 ?
C14 C13 C10 C11 -151.3(2) . . . . ?
C14 C13 C10 C11 28.2(3) 2 . . . ?
C14 C13 C10 C9 -152.6(2) 2 . . . ?
C14 C13 C10 C9 27.9(4) . . . . ?
C10 C13 C14 C13 179.45(15) . . . 3 ?
C10 C11 C12 C7 -1.2(4) . . . . ?
C10 C9 C8 C7 -1.0(4) . . . . ?
C7 N1 C6 C1 178.5(2) . . . . ?
C1 C5 C4 Fe1 60.13(17) . . . . ?
C1 C5 C4 C3 0.8(3) . . . . ?
C1 C2 C3 Fe1 -59.82(18) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C21 C25 C24 Fe1 -59.48(17) . . . . ?
C21 C25 C24 C23 -0.2(3) . . . . ?
C21 C22 C23 Fe1 60.04(18) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C11 C10 C9 C8 2.3(4) . . . . ?
C6 N1 C7 C12 142.7(2) . . . . ?
C6 N1 C7 C8 -40.3(4) . . . . ?
C6 C1 C5 Fe1 -120.9(2) . . . . ?
C6 C1 C5 C4 179.4(2) . . . . ?
C6 C1 C2 Fe1 121.1(3) . . . . ?
C6 C1 C2 C3 -179.8(2) . . . . ?
C12 C7 C8 C9 -1.4(4) . . . . ?
C25 C21 C26 N2 -178.3(2) . . . . ?
C25 C21 C22 Fe1 58.82(17) . . . . ?
C25 C21 C22 C23 -1.0(3) . . . . ?
C25 C24 C23 Fe1 -59.31(18) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C5 C1 C6 N1 -168.6(2) . . . . ?
C5 C1 C2 Fe1 -58.84(17) . . . . ?
C5 C1 C2 C3 0.3(3) . . . . ?
C5 C4 C3 Fe1 59.68(18) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C26 N2 C27 C32 158.5(2) . . . . ?
C26 N2 C27 C28 -25.3(4) . . . . ?
C26 C21 C25 Fe1 118.1(3) . . . . ?
C26 C21 C25 C24 177.7(2) . . . . ?
C26 C21 C22 Fe1 -118.1(2) . . . . ?
C26 C21 C22 C23 -178.0(2) . . . . ?
C22 C21 C25 Fe1 -58.81(17) . . . . ?
C22 C21 C25 C24 0.8(3) . . . . ?
C22 C21 C26 N2 -2.0(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C2 C1 C6 N1 11.4(4) . . . . ?
C2 C1 C5 Fe1 59.06(17) . . . . ?
C2 C1 C5 C4 -0.6(3) . . . . ?
C28 C27 C32 C31 2.8(4) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C8 C7 C12 C11 2.5(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.333 0.167 0.167 224 62 benzene
2 0.833 0.167 0.167 223 62 benzene
3 0.833 0.667 0.167 223 62 benzene
4 0.333 0.667 0.167 216 52 dichloromethane
5 0.500 -0.000 0.500 226 62 benzene
6 0.500 0.500 0.500 227 62 benzene
7 1.000 0.500 0.500 224 61 benzene
8 -0.000 -0.000 0.500 209 52 dichloromethane
9 0.167 0.333 0.833 223 62 benzene
10 0.167 0.833 0.833 222 62 benzene
11 0.667 0.833 0.833 224 62 benzene
12 0.667 0.333 0.833 215 52 dichloromethane

_olex2_date_sample_data_collection 2019-11-27
_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 1.065
_oxdiff_exptl_absorpt_empirical_full_min 0.965
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, benzene'
