# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exo_4111_abs
_database_code_depnum_ccdc_archive 'CCDC 2056848'
loop_
_audit_author_name
_audit_author_address
'Marvin Metzelaars'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
s.calvo@fz-juelich.de
marvin.metzelaars@ac.rwth-aachen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H32 Fe2'
_chemical_formula_sum            'C52 H32 Fe2'
_chemical_formula_weight         768.47
_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 0.0033 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'

_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                   10.6986(3)
_cell_length_b                   10.1128(2)
_cell_length_c                   15.0273(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.840(2)
_cell_angle_gamma                90
_cell_volume                     1620.05(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7035
_cell_measurement_temperature    101(3)
_cell_measurement_theta_max      28.0680
_cell_measurement_theta_min      3.3780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -9 -16 0.0508
-9 9 -10 0.0254
15 2 0 0.0047
9 -10 9 0.0462
-9 9 13 0.0084
-15 -1 3 0.0271

_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4623
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  70.00   0.40   20.00    --  -13.90  77.00  60.00  300
  2  ω    -22.00  98.00   0.40   20.00    --   14.37  77.00 -30.00  300
  3  ω    -22.00  98.00   0.40   20.00    --   14.37  77.00  30.00  300
  4  ω    -22.00  98.00   0.40   20.00    --   14.37  77.00-180.00  300
  5  ω   -107.00 -57.00   0.40   20.00    --  -13.90-178.00  30.00  125
  6  ω   -105.00 -55.00   0.40   20.00    --  -13.90 178.00 150.00  125
  7  ω    -20.00  58.00   0.40   20.00    --   14.37 -99.00  30.00  195
  8  ω    -20.00  58.00   0.40   20.00    --   14.37 -99.00-180.00  195
  9  ω    -64.00  46.00   0.40   20.00    --   14.37 -57.00 -90.00  275
 10  ω     34.00 104.00   0.40   20.00    --   14.37-178.00  30.00  175
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067031000
_diffrn_orient_matrix_UB_12      0.0536334000
_diffrn_orient_matrix_UB_13      0.0296498000
_diffrn_orient_matrix_UB_21      -0.0518090000
_diffrn_orient_matrix_UB_22      -0.0321917000
_diffrn_orient_matrix_UB_23      0.0170775000
_diffrn_orient_matrix_UB_31      0.0412054000
_diffrn_orient_matrix_UB_32      -0.0317655000
_diffrn_orient_matrix_UB_33      0.0327408000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2805
_reflns_number_total             4196
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.025
_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)+(0.0447P)²+1.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1180
_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:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26)
;
_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
Fe01 Fe 0.12893(4) 0.57362(4) 0.16211(3) 0.01198(13) Uani 1 1 d . . . . .
C1 C 0.8346(3) 0.4283(3) 0.56883(18) 0.0150(6) Uani 1 1 d . . . . .
H1 H 0.909549 0.475394 0.574708 0.018 Uiso 1 1 calc R U . . .
C2 C 0.8073(3) 0.3415(3) 0.63670(18) 0.0135(6) Uani 1 1 d . . . . .
C3 C 0.6957(3) 0.2684(3) 0.62628(18) 0.0158(6) Uani 1 1 d . . . . .
H3 H 0.677323 0.209018 0.670578 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4954(3) 0.2115(3) 0.53967(19) 0.0185(6) Uani 1 1 d . . . . .
H4 H 0.477079 0.150537 0.583061 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4122(3) 0.2300(3) 0.46824(19) 0.0176(6) Uani 1 1 d . . . . .
H5 H 0.337722 0.182092 0.463564 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3511(2) 0.3461(3) 0.32499(18) 0.0143(6) Uani 1 1 d . . . . .
H6 H 0.275145 0.300974 0.320198 0.017 Uiso 1 1 calc R U . . .
C7 C 0.3768(3) 0.4357(3) 0.25813(18) 0.0146(6) Uani 1 1 d . . . . .
C8 C 0.4906(3) 0.5046(3) 0.26654(18) 0.0149(6) Uani 1 1 d . . . . .
H8 H 0.508149 0.564477 0.222329 0.018 Uiso 1 1 calc R U . . .
C9 C 0.6949(3) 0.5581(3) 0.35083(19) 0.0166(6) Uani 1 1 d . . . . .
H9 H 0.714082 0.618568 0.307402 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7769(3) 0.5396(3) 0.42342(19) 0.0162(6) Uani 1 1 d . . . . .
H10 H 0.850788 0.588414 0.428887 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6112(3) 0.2831(3) 0.55059(18) 0.0148(6) Uani 1 1 d . . . . .
C12 C 0.4368(3) 0.3225(3) 0.39916(18) 0.0144(6) Uani 1 1 d . . . . .
C13 C 0.5785(3) 0.4857(3) 0.33949(18) 0.0139(6) Uani 1 1 d . . . . .
C14 C 0.7527(3) 0.4468(3) 0.49219(18) 0.0134(6) Uani 1 1 d . . . . .
C15 C 0.6391(2) 0.3735(3) 0.48271(18) 0.0125(6) Uani 1 1 d . . . . .
C16 C 0.5520(3) 0.3931(3) 0.40715(18) 0.0132(6) Uani 1 1 d . . . . .
C17 C 0.8912(3) 0.3287(3) 0.71933(18) 0.0141(6) Uani 1 1 d . . . . .
C18 C 0.9991(3) 0.4092(3) 0.74498(18) 0.0150(6) Uani 1 1 d . . . . .
H18 H 1.029218 0.477870 0.711607 0.018 Uiso 1 1 calc R U . . .
C19 C 1.0520(3) 0.3659(3) 0.83000(19) 0.0167(6) Uani 1 1 d . . . . .
H19 H 1.122985 0.400861 0.861491 0.020 Uiso 1 1 calc R U . . .
C20 C 0.9776(3) 0.2601(3) 0.85857(19) 0.0186(6) Uani 1 1 d . . . . .
H20 H 0.991350 0.213794 0.911971 0.022 Uiso 1 1 calc R U . . .
C21 C 0.8780(3) 0.2373(3) 0.79097(18) 0.0159(6) Uani 1 1 d . . . . .
H21 H 0.815192 0.174063 0.793026 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2870(2) 0.4543(3) 0.17909(18) 0.0139(6) Uani 1 1 d . . . . .
C23 C 0.1759(3) 0.3787(3) 0.15463(18) 0.0144(6) Uani 1 1 d . . . . .
H23 H 0.144498 0.311161 0.188376 0.017 Uiso 1 1 calc R U . . .
C24 C 0.1220(3) 0.4234(3) 0.07105(18) 0.0159(6) Uani 1 1 d . . . . .
H24 H 0.049975 0.389809 0.040088 0.019 Uiso 1 1 calc R U . . .
C25 C 0.1975(3) 0.5292(3) 0.04231(18) 0.0159(6) Uani 1 1 d . . . . .
H25 H 0.183243 0.576494 -0.010650 0.019 Uiso 1 1 calc R U . . .
C26 C 0.2981(3) 0.5495(3) 0.10897(18) 0.0147(6) Uani 1 1 d . . . . .
H26 H 0.360475 0.613301 0.107498 0.018 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
Fe01 C17 2.065(3) 3_666 ?
Fe01 C18 2.044(3) 3_666 ?
Fe01 C19 2.043(3) 3_666 ?
Fe01 C20 2.040(3) 3_666 ?
Fe01 C21 2.041(3) 3_666 ?
Fe01 C22 2.076(3) . ?
Fe01 C23 2.040(3) . ?
Fe01 C24 2.042(3) . ?
Fe01 C25 2.050(3) . ?
Fe01 C26 2.054(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(4) . ?
C1 C14 1.399(4) . ?
C2 C3 1.402(4) . ?
C2 C17 1.475(4) . ?
C3 H3 0.9300 . ?
C3 C11 1.400(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.348(4) . ?
C4 C11 1.433(4) . ?
C5 H5 0.9300 . ?
C5 C12 1.438(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(4) . ?
C6 C12 1.403(4) . ?
C7 C8 1.399(4) . ?
C7 C22 1.476(4) . ?
C8 H8 0.9300 . ?
C8 C13 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(4) . ?
C9 C13 1.442(4) . ?
C10 H10 0.9300 . ?
C10 C14 1.435(4) . ?
C11 C15 1.420(4) . ?
C12 C16 1.420(4) . ?
C13 C16 1.428(4) . ?
C14 C15 1.421(4) . ?
C15 C16 1.421(4) . ?
C17 C18 1.438(4) . ?
C17 C21 1.435(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.422(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.422(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.427(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.435(4) . ?
C22 C26 1.439(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.411(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.429(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.422(4) . ?
C26 H26 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
C17 Fe01 C22 108.39(11) 3_666 . ?
C18 Fe01 C17 40.98(11) 3_666 3_666 ?
C18 Fe01 C22 123.47(11) 3_666 . ?
C18 Fe01 C25 158.17(11) 3_666 . ?
C18 Fe01 C26 159.90(11) 3_666 . ?
C19 Fe01 C17 68.79(11) 3_666 3_666 ?
C19 Fe01 C18 40.72(11) 3_666 3_666 ?
C19 Fe01 C22 158.91(12) 3_666 . ?
C19 Fe01 C25 121.83(11) 3_666 . ?
C19 Fe01 C26 158.24(11) 3_666 . ?
C20 Fe01 C17 68.86(11) 3_666 3_666 ?
C20 Fe01 C18 68.66(12) 3_666 3_666 ?
C20 Fe01 C19 40.76(12) 3_666 3_666 ?
C20 Fe01 C21 40.94(11) 3_666 3_666 ?
C20 Fe01 C22 159.48(12) 3_666 . ?
C20 Fe01 C24 121.54(11) 3_666 . ?
C20 Fe01 C25 106.46(12) 3_666 . ?
C20 Fe01 C26 122.55(12) 3_666 . ?
C21 Fe01 C17 40.90(11) 3_666 3_666 ?
C21 Fe01 C18 68.81(11) 3_666 3_666 ?
C21 Fe01 C19 68.75(12) 3_666 3_666 ?
C21 Fe01 C22 123.70(11) 3_666 . ?
C21 Fe01 C24 158.14(11) 3_666 . ?
C21 Fe01 C25 122.32(12) 3_666 . ?
C21 Fe01 C26 107.73(12) 3_666 . ?
C23 Fe01 C17 123.66(11) . 3_666 ?
C23 Fe01 C18 107.59(11) . 3_666 ?
C23 Fe01 C19 122.10(12) . 3_666 ?
C23 Fe01 C20 157.69(11) . 3_666 ?
C23 Fe01 C21 160.13(11) . 3_666 ?
C23 Fe01 C22 40.81(11) . . ?
C23 Fe01 C24 40.46(11) . . ?
C23 Fe01 C25 68.40(12) . . ?
C23 Fe01 C26 68.55(11) . . ?
C24 Fe01 C17 159.06(12) . 3_666 ?
C24 Fe01 C18 122.17(11) . 3_666 ?
C24 Fe01 C19 106.29(11) . 3_666 ?
C24 Fe01 C22 68.47(11) . . ?
C24 Fe01 C25 40.88(11) . . ?
C24 Fe01 C26 68.55(11) . . ?
C25 Fe01 C17 159.04(11) . 3_666 ?
C25 Fe01 C22 68.44(11) . . ?
C25 Fe01 C26 40.56(11) . . ?
C26 Fe01 C17 123.51(11) . 3_666 ?
C26 Fe01 C22 40.79(11) . . ?
C2 C1 H1 119.0 . . ?
C2 C1 C14 122.1(3) . . ?
C14 C1 H1 119.0 . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 C17 121.4(2) . . ?
C3 C2 C17 120.0(3) . . ?
C2 C3 H3 119.3 . . ?
C11 C3 C2 121.4(3) . . ?
C11 C3 H3 119.3 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C11 121.8(3) . . ?
C11 C4 H4 119.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C12 121.1(3) . . ?
C12 C5 H5 119.5 . . ?
C7 C6 H6 119.1 . . ?
C7 C6 C12 121.8(3) . . ?
C12 C6 H6 119.1 . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 C22 120.5(2) . . ?
C8 C7 C22 120.8(3) . . ?
C7 C8 H8 119.1 . . ?
C13 C8 C7 121.8(3) . . ?
C13 C8 H8 119.1 . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C13 121.3(3) . . ?
C13 C9 H9 119.3 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C14 121.8(3) . . ?
C14 C10 H10 119.1 . . ?
C3 C11 C4 122.1(3) . . ?
C3 C11 C15 119.4(3) . . ?
C15 C11 C4 118.4(2) . . ?
C6 C12 C5 122.5(3) . . ?
C6 C12 C16 119.0(3) . . ?
C16 C12 C5 118.5(2) . . ?
C8 C13 C9 122.8(3) . . ?
C8 C13 C16 119.2(3) . . ?
C16 C13 C9 118.0(2) . . ?
C1 C14 C10 122.8(3) . . ?
C1 C14 C15 118.9(2) . . ?
C15 C14 C10 118.2(2) . . ?
C11 C15 C14 119.6(2) . . ?
C11 C15 C16 120.0(2) . . ?
C14 C15 C16 120.3(2) . . ?
C12 C16 C13 119.5(2) . . ?
C12 C16 C15 120.2(3) . . ?
C15 C16 C13 120.3(2) . . ?
C2 C17 Fe01 125.74(19) . 3_666 ?
C18 C17 Fe01 68.76(15) . 3_666 ?
C18 C17 C2 126.4(3) . . ?
C21 C17 Fe01 68.67(15) . 3_666 ?
C21 C17 C2 126.6(3) . . ?
C21 C17 C18 106.9(2) . . ?
Fe01 C18 H18 126.0 3_666 . ?
C17 C18 Fe01 70.26(16) . 3_666 ?
C17 C18 H18 125.8 . . ?
C19 C18 Fe01 69.58(16) . 3_666 ?
C19 C18 C17 108.4(2) . . ?
C19 C18 H18 125.8 . . ?
Fe01 C19 H19 126.4 3_666 . ?
C18 C19 Fe01 69.71(15) . 3_666 ?
C18 C19 H19 125.9 . . ?
C18 C19 C20 108.2(2) . . ?
C20 C19 Fe01 69.52(16) . 3_666 ?
C20 C19 H19 125.9 . . ?
Fe01 C20 H20 126.3 3_666 . ?
C19 C20 Fe01 69.71(15) . 3_666 ?
C19 C20 H20 126.0 . . ?
C19 C20 C21 108.1(2) . . ?
C21 C20 Fe01 69.57(15) . 3_666 ?
C21 C20 H20 126.0 . . ?
Fe01 C21 H21 125.8 3_666 . ?
C17 C21 Fe01 70.42(15) . 3_666 ?
C17 C21 H21 125.8 . . ?
C20 C21 Fe01 69.49(15) . 3_666 ?
C20 C21 C17 108.4(2) . . ?
C20 C21 H21 125.8 . . ?
C7 C22 Fe01 129.9(2) . . ?
C23 C22 Fe01 68.26(15) . . ?
C23 C22 C7 127.4(3) . . ?
C23 C22 C26 106.7(2) . . ?
C26 C22 Fe01 68.79(15) . . ?
C26 C22 C7 125.9(2) . . ?
Fe01 C23 H23 125.3 . . ?
C22 C23 Fe01 70.93(16) . . ?
C22 C23 H23 125.5 . . ?
C24 C23 Fe01 69.85(16) . . ?
C24 C23 C22 108.9(3) . . ?
C24 C23 H23 125.5 . . ?
Fe01 C24 H24 126.0 . . ?
C23 C24 Fe01 69.69(16) . . ?
C23 C24 H24 126.0 . . ?
C23 C24 C25 108.1(2) . . ?
C25 C24 Fe01 69.86(16) . . ?
C25 C24 H24 126.0 . . ?
Fe01 C25 H25 126.4 . . ?
C24 C25 Fe01 69.26(16) . . ?
C24 C25 H25 126.0 . . ?
C26 C25 Fe01 69.86(15) . . ?
C26 C25 C24 108.0(2) . . ?
C26 C25 H25 126.0 . . ?
Fe01 C26 H26 125.8 . . ?
C22 C26 Fe01 70.42(15) . . ?
C22 C26 H26 125.8 . . ?
C25 C26 Fe01 69.58(16) . . ?
C25 C26 C22 108.4(2) . . ?
C25 C26 H26 125.8 . . ?

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
Fe01 C17 C18 C19 59.32(19) 3_666 . . . ?
Fe01 C17 C21 C20 -59.34(19) 3_666 . . . ?
Fe01 C18 C19 C20 59.05(19) 3_666 . . . ?
Fe01 C19 C20 C21 59.20(19) 3_666 . . . ?
Fe01 C20 C21 C17 59.92(19) 3_666 . . . ?
Fe01 C22 C23 C24 59.74(19) . . . . ?
Fe01 C22 C26 C25 -59.46(19) . . . . ?
Fe01 C23 C24 C25 59.55(19) . . . . ?
Fe01 C24 C25 C26 59.34(19) . . . . ?
Fe01 C25 C26 C22 59.98(19) . . . . ?
C1 C2 C3 C11 -1.2(4) . . . . ?
C1 C2 C17 Fe01 95.7(3) . . . 3_666 ?
C1 C2 C17 C18 7.1(4) . . . . ?
C1 C2 C17 C21 -175.6(3) . . . . ?
C1 C14 C15 C11 -0.2(4) . . . . ?
C1 C14 C15 C16 177.9(2) . . . . ?
C2 C1 C14 C10 177.4(3) . . . . ?
C2 C1 C14 C15 -0.9(4) . . . . ?
C2 C3 C11 C4 -178.6(3) . . . . ?
C2 C3 C11 C15 0.2(4) . . . . ?
C2 C17 C18 Fe01 119.5(3) . . . 3_666 ?
C2 C17 C18 C19 178.8(3) . . . . ?
C2 C17 C21 Fe01 -119.4(3) . . . 3_666 ?
C2 C17 C21 C20 -178.8(3) . . . . ?
C3 C2 C17 Fe01 -82.3(3) . . . 3_666 ?
C3 C2 C17 C18 -171.0(3) . . . . ?
C3 C2 C17 C21 6.3(4) . . . . ?
C3 C11 C15 C14 0.5(4) . . . . ?
C3 C11 C15 C16 -177.6(3) . . . . ?
C4 C5 C12 C6 -178.6(3) . . . . ?
C4 C5 C12 C16 0.8(4) . . . . ?
C4 C11 C15 C14 179.4(3) . . . . ?
C4 C11 C15 C16 1.3(4) . . . . ?
C5 C4 C11 C3 177.3(3) . . . . ?
C5 C4 C11 C15 -1.5(4) . . . . ?
C5 C12 C16 C13 -179.9(2) . . . . ?
C5 C12 C16 C15 -1.0(4) . . . . ?
C6 C7 C8 C13 0.2(4) . . . . ?
C6 C7 C22 Fe01 84.1(3) . . . . ?
C6 C7 C22 C23 -7.7(4) . . . . ?
C6 C7 C22 C26 175.4(3) . . . . ?
C6 C12 C16 C13 -0.4(4) . . . . ?
C6 C12 C16 C15 178.4(2) . . . . ?
C7 C6 C12 C5 -179.5(3) . . . . ?
C7 C6 C12 C16 1.0(4) . . . . ?
C7 C8 C13 C9 -178.3(3) . . . . ?
C7 C8 C13 C16 0.4(4) . . . . ?
C7 C22 C23 Fe01 124.4(3) . . . . ?
C7 C22 C23 C24 -175.9(3) . . . . ?
C7 C22 C26 Fe01 -124.7(3) . . . . ?
C7 C22 C26 C25 175.9(3) . . . . ?
C8 C7 C22 Fe01 -97.6(3) . . . . ?
C8 C7 C22 C23 170.6(3) . . . . ?
C8 C7 C22 C26 -6.2(4) . . . . ?
C8 C13 C16 C12 -0.3(4) . . . . ?
C8 C13 C16 C15 -179.1(2) . . . . ?
C9 C10 C14 C1 -178.5(3) . . . . ?
C9 C10 C14 C15 -0.1(4) . . . . ?
C9 C13 C16 C12 178.5(2) . . . . ?
C9 C13 C16 C15 -0.3(4) . . . . ?
C10 C9 C13 C8 178.5(3) . . . . ?
C10 C9 C13 C16 -0.3(4) . . . . ?
C10 C14 C15 C11 -178.6(2) . . . . ?
C10 C14 C15 C16 -0.5(4) . . . . ?
C11 C4 C5 C12 0.4(4) . . . . ?
C11 C15 C16 C12 -0.1(4) . . . . ?
C11 C15 C16 C13 178.8(2) . . . . ?
C12 C6 C7 C8 -0.9(4) . . . . ?
C12 C6 C7 C22 177.5(3) . . . . ?
C13 C9 C10 C14 0.5(4) . . . . ?
C14 C1 C2 C3 1.6(4) . . . . ?
C14 C1 C2 C17 -176.5(3) . . . . ?
C14 C15 C16 C12 -178.1(2) . . . . ?
C14 C15 C16 C13 0.7(4) . . . . ?
C17 C2 C3 C11 176.9(3) . . . . ?
C17 C18 C19 Fe01 -59.74(19) . . . 3_666 ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C17 C21 Fe01 58.31(18) . . . 3_666 ?
C18 C17 C21 C20 -1.0(3) . . . . ?
C18 C19 C20 Fe01 -59.17(19) . . . 3_666 ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 Fe01 -59.30(19) . . . 3_666 ?
C19 C20 C21 C17 0.6(3) . . . . ?
C21 C17 C18 Fe01 -58.25(18) . . . 3_666 ?
C21 C17 C18 C19 1.1(3) . . . . ?
C22 C7 C8 C13 -178.2(2) . . . . ?
C22 C23 C24 Fe01 -60.40(19) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C22 C26 Fe01 57.94(18) . . . . ?
C23 C22 C26 C25 -1.5(3) . . . . ?
C23 C24 C25 Fe01 -59.45(19) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 Fe01 -58.96(19) . . . . ?
C24 C25 C26 C22 1.0(3) . . . . ?
C26 C22 C23 Fe01 -58.27(18) . . . . ?
C26 C22 C23 C24 1.5(3) . . . . ?

_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# 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_m-fec_a
_database_code_depnum_ccdc_archive 'CCDC 2056849'
loop_
_audit_author_name
_audit_author_address
'Marvin Metzelaars'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_m-fec_a             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Several crystals have been tested using a Mo microsource 
tube with quite long exposure time (up to 40 s) and the best of the 
obtained data were selected. The crystal was measured up to 0.75
Angstrom, however the data had to be cut at 0.87 Angstrom based on the
observed diffraction pattern after evaluation with the XPREP program.
;
# end Validation Reply Form

_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
n.izarova@fz-juelich.de
marvin.metzelaars@ac.rwth-aachen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Fe2'
_chemical_formula_sum            'C36 H26 Fe2'
_chemical_formula_weight         570.27
_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 0.0033 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'

_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                   11.1819(4)
_cell_length_b                   7.9345(2)
_cell_length_c                   14.5190(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.936(3)
_cell_angle_gamma                90
_cell_volume                     1264.77(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3989
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.7950
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_recrystallization_method 'crystalized by sublimation'
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 -20 0.0501
15 1 1 0.0194
-15 0 0 0.0194
-3 5 19 0.0554
-2 10 8 0.0885
-2 -8 15 0.0722
2 -10 -10 0.0901
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.105
_diffrn_reflns_theta_max         24.105
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4623
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0473552000
_diffrn_orient_matrix_UB_12      0.0177061000
_diffrn_orient_matrix_UB_13      -0.0248752000
_diffrn_orient_matrix_UB_21      -0.0438334000
_diffrn_orient_matrix_UB_22      0.0123457000
_diffrn_orient_matrix_UB_23      -0.0416637000
_diffrn_orient_matrix_UB_31      -0.0034086000
_diffrn_orient_matrix_UB_32      0.0867285000
_diffrn_orient_matrix_UB_33      0.0110247000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  35.00   1.00   17.50    --  -13.90-108.00   8.00   47
  2  ω   -105.00 -55.00   1.00   17.50    --  -13.90 178.00  90.00   50
  3  ω   -107.00 -57.00   1.00   17.50    --  -13.90-178.00-150.00   50
  4  ω   -105.00 -55.00   1.00   17.50    --  -13.90 178.00   0.00   50
  5  ω    -78.00 106.00   1.00   17.50    --   14.37   0.00  30.00  184
  6  ω    -20.00  30.00   1.00   17.50    --  -13.90 -99.00 -90.00   50
  7  ω    -20.00  30.00   1.00   17.50    --  -13.90 -99.00-150.00   50
  8  ω    -20.00  58.00   1.00   17.50    --   14.37 -99.00   0.00   78
  9  ω    -17.00  94.00   1.00   17.50    --   14.37  38.00  90.00  111
 10  ω    -20.00  58.00   1.00   17.50    --   14.37 -99.00 -90.00   78
 11  ω    -18.00  39.00   1.00   17.50    --   14.37  57.00-150.00   57
 12  ω    -17.00  94.00   1.00   17.50    --   14.37  38.00-180.00  111
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1434
_reflns_number_total             1998
_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_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.050
_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)+(0.0185P)²+0.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0829
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C16(H16), C17(H17), C18(H18)
;
_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 0.16600(5) 0.17585(6) 0.14063(4) 0.0410(2) Uani 1 1 d . . . . .
C1 C 0.2823(3) 0.3732(4) 0.1736(3) 0.0402(9) Uani 1 1 d . . . . .
C2 C 0.3234(4) 0.2634(4) 0.1076(3) 0.0453(10) Uani 1 1 d . . . . .
H2 H 0.397777 0.207297 0.117218 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2327(4) 0.2543(4) 0.0254(3) 0.0482(10) Uani 1 1 d . . . . .
H3 H 0.236983 0.191516 -0.027941 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1347(4) 0.3572(4) 0.0386(3) 0.0489(10) Uani 1 1 d . . . . .
H4 H 0.062712 0.373521 -0.004478 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1647(3) 0.4323(4) 0.1297(3) 0.0422(9) Uani 1 1 d . . . . .
H5 H 0.115997 0.506552 0.155790 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1604(6) 0.0647(6) 0.2651(3) 0.0753(15) Uani 1 1 d . . . . .
H6 H 0.201115 0.101485 0.323529 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2053(5) -0.0482(6) 0.2068(4) 0.0779(15) Uani 1 1 d . . . . .
H7 H 0.281485 -0.099301 0.219112 0.093 Uiso 1 1 calc R U . . .
C8 C 0.1174(6) -0.0713(5) 0.1277(4) 0.0770(15) Uani 1 1 d . . . . .
H8 H 0.124431 -0.140944 0.077465 0.092 Uiso 1 1 calc R U . . .
C9 C 0.0165(5) 0.0261(7) 0.1349(4) 0.0793(15) Uani 1 1 d . . . . .
H9 H -0.055574 0.032401 0.090890 0.095 Uiso 1 1 calc R U . . .
C10 C 0.0429(5) 0.1136(6) 0.2206(4) 0.0770(15) Uani 1 1 d . . . . .
H10 H -0.007778 0.189481 0.243468 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3477(3) 0.4117(4) 0.2691(3) 0.0383(9) Uani 1 1 d . . . . .
C12 C 0.3157(3) 0.5512(4) 0.3180(3) 0.0383(9) Uani 1 1 d . . . . .
H12 H 0.253060 0.620888 0.288597 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3736(3) 0.5895(4) 0.4081(3) 0.0374(9) Uani 1 1 d . . . . .
C14 C 0.4690(3) 0.4820(4) 0.4540(2) 0.0357(9) Uani 1 1 d . . . . .
C15 C 0.5029(3) 0.3389(4) 0.4050(3) 0.0385(9) Uani 1 1 d . . . . .
C16 C 0.4416(3) 0.3086(4) 0.3143(3) 0.0430(9) Uani 1 1 d . . . . .
H16 H 0.464072 0.215741 0.282356 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5986(3) 0.2328(4) 0.4536(3) 0.0502(11) Uani 1 1 d . . . . .
H17 H 0.620687 0.137606 0.423436 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3431(3) 0.7334(4) 0.4589(3) 0.0482(10) Uani 1 1 d . . . . .
H18 H 0.281204 0.805084 0.430375 0.058 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 C1 2.034(3) . ?
Fe1 C2 2.033(4) . ?
Fe1 C3 2.053(4) . ?
Fe1 C4 2.047(3) . ?
Fe1 C5 2.040(3) . ?
Fe1 C6 2.023(4) . ?
Fe1 C7 2.029(4) . ?
Fe1 C8 2.034(4) . ?
Fe1 C9 2.039(4) . ?
Fe1 C10 2.023(4) . ?
C1 C2 1.435(5) . ?
C1 C5 1.428(5) . ?
C1 C11 1.471(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.431(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.391(6) . ?
C6 C10 1.404(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.407(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(4) . ?
C11 C16 1.394(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(5) . ?
C13 C14 1.428(5) . ?
C13 C18 1.434(4) . ?
C14 C14 1.414(7) 3_666 ?
C14 C15 1.429(4) . ?
C15 C16 1.385(5) . ?
C15 C17 1.437(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.340(5) 3_666 ?
C18 H18 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
C1 Fe1 C3 69.12(15) . . ?
C1 Fe1 C4 69.10(15) . . ?
C1 Fe1 C5 41.02(13) . . ?
C1 Fe1 C8 155.8(2) . . ?
C1 Fe1 C9 160.2(2) . . ?
C2 Fe1 C1 41.32(13) . . ?
C2 Fe1 C3 40.47(14) . . ?
C2 Fe1 C4 68.03(15) . . ?
C2 Fe1 C5 68.58(14) . . ?
C2 Fe1 C8 122.40(19) . . ?
C2 Fe1 C9 158.3(2) . . ?
C4 Fe1 C3 40.20(14) . . ?
C5 Fe1 C3 68.47(14) . . ?
C5 Fe1 C4 41.00(13) . . ?
C6 Fe1 C1 104.59(17) . . ?
C6 Fe1 C2 122.4(2) . . ?
C6 Fe1 C3 159.7(2) . . ?
C6 Fe1 C4 157.3(2) . . ?
C6 Fe1 C5 120.19(18) . . ?
C6 Fe1 C7 40.16(18) . . ?
C6 Fe1 C8 67.00(19) . . ?
C6 Fe1 C9 67.58(19) . . ?
C6 Fe1 C10 40.60(18) . . ?
C7 Fe1 C1 119.47(19) . . ?
C7 Fe1 C2 106.98(18) . . ?
C7 Fe1 C3 124.89(19) . . ?
C7 Fe1 C4 161.9(2) . . ?
C7 Fe1 C5 155.3(2) . . ?
C7 Fe1 C8 39.54(18) . . ?
C7 Fe1 C9 67.1(2) . . ?
C8 Fe1 C3 110.43(18) . . ?
C8 Fe1 C4 127.22(19) . . ?
C8 Fe1 C5 163.0(2) . . ?
C8 Fe1 C9 39.82(18) . . ?
C9 Fe1 C3 124.39(19) . . ?
C9 Fe1 C4 110.69(18) . . ?
C9 Fe1 C5 125.7(2) . . ?
C10 Fe1 C1 121.78(19) . . ?
C10 Fe1 C2 158.9(2) . . ?
C10 Fe1 C3 159.0(2) . . ?
C10 Fe1 C4 123.0(2) . . ?
C10 Fe1 C5 106.97(17) . . ?
C10 Fe1 C7 67.9(2) . . ?
C10 Fe1 C8 67.60(19) . . ?
C10 Fe1 C9 40.54(18) . . ?
C2 C1 Fe1 69.3(2) . . ?
C2 C1 C11 126.2(3) . . ?
C5 C1 Fe1 69.7(2) . . ?
C5 C1 C2 106.6(3) . . ?
C5 C1 C11 127.1(3) . . ?
C11 C1 Fe1 124.3(2) . . ?
Fe1 C2 H2 126.2 . . ?
C1 C2 Fe1 69.4(2) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 Fe1 70.5(2) . . ?
C3 C2 C1 109.0(3) . . ?
C3 C2 H2 125.5 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 69.0(2) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.7(2) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 126.3 . . ?
C3 C4 Fe1 70.1(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.4(3) . . ?
C5 C4 Fe1 69.27(19) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 126.6 . . ?
C1 C5 Fe1 69.25(18) . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 69.74(19) . . ?
C4 C5 H5 125.9 . . ?
Fe1 C6 H6 125.8 . . ?
C7 C6 Fe1 70.2(3) . . ?
C7 C6 H6 125.9 . . ?
C7 C6 C10 108.2(4) . . ?
C10 C6 Fe1 69.7(3) . . ?
C10 C6 H6 125.9 . . ?
Fe1 C7 H7 125.5 . . ?
C6 C7 Fe1 69.7(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.4(3) . . ?
C8 C7 C6 108.1(5) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 125.8 . . ?
C7 C8 Fe1 70.0(3) . . ?
C7 C8 H8 125.5 . . ?
C7 C8 C9 109.0(5) . . ?
C9 C8 Fe1 70.3(3) . . ?
C9 C8 H8 125.5 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.9(3) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.7(5) . . ?
C10 C9 Fe1 69.1(2) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 125.0 . . ?
C6 C10 Fe1 69.7(3) . . ?
C6 C10 C9 107.0(5) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 Fe1 70.4(3) . . ?
C9 C10 H10 126.5 . . ?
C12 C11 C1 120.9(3) . . ?
C16 C11 C1 121.2(3) . . ?
C16 C11 C12 117.9(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.5(3) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 C18 123.3(3) . . ?
C14 C13 C18 117.7(3) . . ?
C13 C14 C15 119.2(3) . . ?
C14 C14 C13 120.6(4) 3_666 . ?
C14 C14 C15 120.2(4) 3_666 . ?
C14 C15 C17 117.6(3) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 C17 123.6(3) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 C11 122.6(3) . . ?
C15 C16 H16 118.7 . . ?
C15 C17 H17 118.9 . . ?
C18 C17 C15 122.1(3) 3_666 . ?
C18 C17 H17 118.9 3_666 . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.7(3) 3_666 . ?
C17 C18 H18 119.1 3_666 . ?

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 C2 C3 59.6(2) . . . . ?
Fe1 C1 C5 C4 -59.1(2) . . . . ?
Fe1 C1 C11 C12 -108.7(3) . . . . ?
Fe1 C1 C11 C16 70.1(4) . . . . ?
Fe1 C2 C3 C4 59.0(3) . . . . ?
Fe1 C3 C4 C5 58.9(2) . . . . ?
Fe1 C4 C5 C1 58.8(2) . . . . ?
Fe1 C6 C7 C8 -60.2(3) . . . . ?
Fe1 C6 C10 C9 60.8(3) . . . . ?
Fe1 C7 C8 C9 -59.7(3) . . . . ?
Fe1 C8 C9 C10 -59.0(3) . . . . ?
Fe1 C9 C10 C6 -60.4(3) . . . . ?
C1 C2 C3 Fe1 -58.9(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C11 C12 C13 178.9(3) . . . . ?
C1 C11 C16 C15 -178.3(3) . . . . ?
C2 C1 C5 Fe1 59.8(2) . . . . ?
C2 C1 C5 C4 0.7(4) . . . . ?
C2 C1 C11 C12 163.1(3) . . . . ?
C2 C1 C11 C16 -18.2(5) . . . . ?
C2 C3 C4 Fe1 -58.5(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 Fe1 -59.5(3) . . . . ?
C3 C4 C5 C1 -0.7(4) . . . . ?
C5 C1 C2 Fe1 -60.1(2) . . . . ?
C5 C1 C2 C3 -0.5(4) . . . . ?
C5 C1 C11 C12 -19.2(5) . . . . ?
C5 C1 C11 C16 159.5(3) . . . . ?
C6 C7 C8 Fe1 59.7(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C6 C10 Fe1 -59.8(3) . . . . ?
C7 C6 C10 C9 1.0(5) . . . . ?
C7 C8 C9 Fe1 59.5(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 Fe1 59.4(3) . . . . ?
C8 C9 C10 C6 -0.9(5) . . . . ?
C10 C6 C7 Fe1 59.6(3) . . . . ?
C10 C6 C7 C8 -0.6(5) . . . . ?
C11 C1 C2 Fe1 118.0(3) . . . . ?
C11 C1 C2 C3 177.6(3) . . . . ?
C11 C1 C5 Fe1 -118.2(3) . . . . ?
C11 C1 C5 C4 -177.3(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C11 C12 C13 C18 179.1(3) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
C12 C13 C14 C14 179.5(4) . . . 3_666 ?
C12 C13 C14 C15 0.7(5) . . . . ?
C12 C13 C18 C17 -179.8(4) . . . 3_666 ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13 C14 C15 C17 -179.5(3) . . . . ?
C14 C13 C18 C17 0.0(5) . . . 3_666 ?
C14 C14 C15 C16 -179.0(4) 3_666 . . . ?
C14 C14 C15 C17 1.7(6) 3_666 . . . ?
C14 C15 C16 C11 -0.3(5) . . . . ?
C14 C15 C17 C18 -1.5(6) . . . 3_666 ?
C16 C11 C12 C13 0.1(5) . . . . ?
C16 C15 C17 C18 179.3(4) . . . 3_666 ?
C17 C15 C16 C11 178.9(3) . . . . ?
C18 C13 C14 C14 -0.3(6) . . . 3_666 ?
C18 C13 C14 C15 -179.1(3) . . . . ?


