# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_exp_4114_abs
_database_code_depnum_ccdc_archive 'CCDC 2076418'
loop_
_audit_author_name
_audit_author_address
'Marvin Metzelaars'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        2-pyrenylferrocene
_chemical_formula_moiety         'C26 H18 Fe'
_chemical_formula_sum            'C26 H18 Fe'
_chemical_formula_weight         386.25
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.6043(2)
_cell_length_b                   10.3677(2)
_cell_length_c                   21.3194(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3449.07(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4960
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      27.7930
_cell_measurement_theta_min      3.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_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 yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -12 2 0.2464
22 0 -2 0.1212
17 9 -4 0.1344
-1 1 -30 0.0176
1 0 30 0.0364
9 -12 -10 0.2447
-19 1 14 0.1393
-16 9 9 0.1393
-14 -9 13 0.2255

_exptl_crystal_recrystallization_method 
'Crystals grown by slow evaporation from chloroform'
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20092
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         3.268
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.05(10)
_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 0.919
_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  99.00   0.50   10.00    --   14.52  19.00-150.00  284
  2  ω    -20.00  59.00   0.50   10.00    --   14.52 -99.00-180.00  158
  3  ω    -18.00  21.00   0.50   10.00    --   14.52  57.00 -30.00   78
;
_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      -0.0451429000
_diffrn_orient_matrix_UB_12      -0.0017907000
_diffrn_orient_matrix_UB_13      -0.0038512000
_diffrn_orient_matrix_UB_21      -0.0053228000
_diffrn_orient_matrix_UB_22      0.0080858000
_diffrn_orient_matrix_UB_23      0.0328172000
_diffrn_orient_matrix_UB_31      -0.0005586000
_diffrn_orient_matrix_UB_32      0.0678848000
_diffrn_orient_matrix_UB_33      -0.0039732000
_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                3049
_reflns_number_total             4282
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.347
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+2.3535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0967
_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:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23),
 C24(H24), C25(H25), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40)
;
_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 0.61277(2) 0.51355(3) 0.71891(2) 0.01897(10) Uani 1 1 d . . . . .
C11 C 0.65299(15) 0.6998(2) 0.71085(11) 0.0215(5) Uani 1 1 d . . . . .
H11 H 0.626977 0.763918 0.686997 0.026 Uiso 1 1 calc R U . . .
C12 C 0.71783(15) 0.6138(2) 0.68960(13) 0.0280(6) Uani 1 1 d . . . . .
H12 H 0.741805 0.611986 0.649675 0.034 Uiso 1 1 calc R U . . .
C13 C 0.73933(16) 0.5313(2) 0.74034(15) 0.0329(7) Uani 1 1 d . . . . .
H13 H 0.779954 0.465713 0.739494 0.039 Uiso 1 1 calc R U . . .
C14 C 0.68813(17) 0.5663(2) 0.79251(12) 0.0295(6) Uani 1 1 d . . . . .
H14 H 0.689164 0.527408 0.831807 0.035 Uiso 1 1 calc R U . . .
C15 C 0.63475(16) 0.6714(2) 0.77434(11) 0.0230(5) Uani 1 1 d . . . . .
H15 H 0.595129 0.713686 0.799635 0.028 Uiso 1 1 calc R U . . .
C21 C 0.50947(14) 0.4905(2) 0.66060(11) 0.0199(5) Uani 1 1 d . . . . .
C22 C 0.57457(15) 0.3971(2) 0.64683(12) 0.0234(5) Uani 1 1 d . . . . .
H22 H 0.602087 0.386562 0.608479 0.028 Uiso 1 1 calc R U . . .
C23 C 0.58973(15) 0.3236(2) 0.70189(12) 0.0259(6) Uani 1 1 d . . . . .
H23 H 0.629124 0.256811 0.705774 0.031 Uiso 1 1 calc R U . . .
C24 C 0.53497(15) 0.3690(2) 0.74976(13) 0.0251(5) Uani 1 1 d . . . . .
H24 H 0.531751 0.337218 0.790480 0.030 Uiso 1 1 calc R U . . .
C25 C 0.48549(14) 0.4724(2) 0.72457(12) 0.0223(5) Uani 1 1 d . . . . .
H25 H 0.444474 0.519902 0.746182 0.027 Uiso 1 1 calc R U . . .
C31 C 0.52057(15) 0.6289(2) 0.56428(11) 0.0212(5) Uani 1 1 d . . . . .
H31 H 0.573259 0.590860 0.555715 0.025 Uiso 1 1 calc R U . . .
C32 C 0.47477(15) 0.5888(2) 0.61729(11) 0.0198(5) Uani 1 1 d . . . . .
C33 C 0.39535(14) 0.6454(2) 0.62906(11) 0.0194(5) Uani 1 1 d . . . . .
H33 H 0.364094 0.618674 0.663855 0.023 Uiso 1 1 calc R U . . .
C34 C 0.27988(15) 0.8008(2) 0.60238(11) 0.0208(5) Uani 1 1 d . . . . .
H34 H 0.247567 0.773689 0.636584 0.025 Uiso 1 1 calc R U . . .
C35 C 0.24934(15) 0.8956(2) 0.56506(11) 0.0207(5) Uani 1 1 d . . . . .
H35 H 0.196354 0.932190 0.574155 0.025 Uiso 1 1 calc R U . . .
C36 C 0.26775(16) 1.0428(2) 0.47414(11) 0.0233(5) Uani 1 1 d . . . . .
H36 H 0.215804 1.082567 0.483298 0.028 Uiso 1 1 calc R U . . .
C37 C 0.31557(16) 1.0849(2) 0.42343(11) 0.0264(6) Uani 1 1 d . . . . .
H37 H 0.295469 1.152461 0.398803 0.032 Uiso 1 1 calc R U . . .
C38 C 0.39339(16) 1.0268(2) 0.40905(11) 0.0248(5) Uani 1 1 d . . . . .
H38 H 0.424617 1.055677 0.374646 0.030 Uiso 1 1 calc R U . . .
C39 C 0.50717(15) 0.8662(2) 0.43391(11) 0.0232(5) Uani 1 1 d . . . . .
H39 H 0.540005 0.894249 0.400160 0.028 Uiso 1 1 calc R U . . .
C40 C 0.53733(15) 0.7706(2) 0.47075(11) 0.0229(5) Uani 1 1 d . . . . .
H40 H 0.590234 0.733894 0.461544 0.027 Uiso 1 1 calc R U . . .
C41 C 0.36127(14) 0.7409(2) 0.59025(11) 0.0182(5) Uani 1 1 d . . . . .
C42 C 0.29661(15) 0.9414(2) 0.51171(11) 0.0198(5) Uani 1 1 d . . . . .
C43 C 0.42544(15) 0.9257(2) 0.44556(11) 0.0214(5) Uani 1 1 d . . . . .
C44 C 0.48972(15) 0.7241(2) 0.52389(11) 0.0194(5) Uani 1 1 d . . . . .
C45 C 0.40880(15) 0.7819(2) 0.53698(11) 0.0189(5) Uani 1 1 d . . . . .
C46 C 0.37687(14) 0.8825(2) 0.49786(11) 0.0184(5) Uani 1 1 d . . . . .


_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 C11 2.038(2) . ?
Fe01 C12 2.039(2) . ?
Fe01 C13 2.035(2) . ?
Fe01 C14 2.036(2) . ?
Fe01 C15 2.048(2) . ?
Fe01 C21 2.049(2) . ?
Fe01 C22 2.043(2) . ?
Fe01 C23 2.034(2) . ?
Fe01 C24 2.037(2) . ?
Fe01 C25 2.035(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.423(3) . ?
C11 C15 1.414(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.419(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.416(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.426(3) . ?
C15 H15 0.9300 . ?
C21 C22 1.434(3) . ?
C21 C25 1.427(3) . ?
C21 C32 1.478(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.419(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.426(3) . ?
C25 H25 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.400(3) . ?
C31 C44 1.396(3) . ?
C32 C33 1.394(3) . ?
C33 H33 0.9300 . ?
C33 C41 1.396(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.352(3) . ?
C34 C41 1.437(3) . ?
C35 H35 0.9300 . ?
C35 C42 1.436(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(3) . ?
C36 C42 1.397(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9300 . ?
C38 C43 1.398(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.349(3) . ?
C39 C43 1.438(3) . ?
C40 H40 0.9300 . ?
C40 C44 1.438(3) . ?
C41 C45 1.421(3) . ?
C42 C46 1.424(3) . ?
C43 C46 1.421(3) . ?
C44 C45 1.425(3) . ?
C45 C46 1.426(3) . ?

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
C11 Fe01 C12 40.85(9) . . ?
C11 Fe01 C15 40.50(9) . . ?
C11 Fe01 C21 107.54(9) . . ?
C11 Fe01 C22 125.89(10) . . ?
C12 Fe01 C15 68.57(10) . . ?
C12 Fe01 C21 120.38(10) . . ?
C12 Fe01 C22 107.77(10) . . ?
C13 Fe01 C11 68.55(10) . . ?
C13 Fe01 C12 40.77(11) . . ?
C13 Fe01 C14 40.72(11) . . ?
C13 Fe01 C15 68.63(10) . . ?
C13 Fe01 C21 155.48(11) . . ?
C13 Fe01 C22 120.36(10) . . ?
C13 Fe01 C24 124.90(10) . . ?
C14 Fe01 C11 68.44(10) . . ?
C14 Fe01 C12 68.58(11) . . ?
C14 Fe01 C15 40.86(9) . . ?
C14 Fe01 C21 162.39(10) . . ?
C14 Fe01 C22 155.10(10) . . ?
C14 Fe01 C24 107.03(11) . . ?
C15 Fe01 C21 125.08(9) . . ?
C22 Fe01 C15 162.78(9) . . ?
C22 Fe01 C21 41.02(9) . . ?
C23 Fe01 C11 163.07(10) . . ?
C23 Fe01 C12 125.51(10) . . ?
C23 Fe01 C13 107.40(10) . . ?
C23 Fe01 C14 119.98(10) . . ?
C23 Fe01 C15 155.00(10) . . ?
C23 Fe01 C21 68.91(9) . . ?
C23 Fe01 C22 40.74(10) . . ?
C23 Fe01 C24 40.58(10) . . ?
C23 Fe01 C25 68.59(9) . . ?
C24 Fe01 C11 155.17(10) . . ?
C24 Fe01 C12 162.32(9) . . ?
C24 Fe01 C15 120.08(10) . . ?
C24 Fe01 C21 69.00(10) . . ?
C24 Fe01 C22 68.57(10) . . ?
C25 Fe01 C11 120.29(9) . . ?
C25 Fe01 C12 155.47(10) . . ?
C25 Fe01 C13 162.29(11) . . ?
C25 Fe01 C14 125.06(11) . . ?
C25 Fe01 C15 107.28(10) . . ?
C25 Fe01 C21 40.88(9) . . ?
C25 Fe01 C22 68.65(10) . . ?
C25 Fe01 C24 40.98(9) . . ?
Fe01 C11 H11 126.1 . . ?
C12 C11 Fe01 69.63(13) . . ?
C12 C11 H11 125.7 . . ?
C15 C11 Fe01 70.13(13) . . ?
C15 C11 H11 125.7 . . ?
C15 C11 C12 108.5(2) . . ?
Fe01 C12 H12 126.4 . . ?
C11 C12 Fe01 69.52(13) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 Fe01 69.47(14) . . ?
C13 C12 C11 107.6(2) . . ?
C13 C12 H12 126.2 . . ?
Fe01 C13 H13 126.2 . . ?
C12 C13 Fe01 69.76(14) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 Fe01 69.65(14) . . ?
C14 C13 C12 108.1(2) . . ?
C14 C13 H13 125.9 . . ?
Fe01 C14 H14 126.0 . . ?
C13 C14 Fe01 69.63(14) . . ?
C13 C14 H14 125.9 . . ?
C13 C14 C15 108.2(2) . . ?
C15 C14 Fe01 70.03(14) . . ?
C15 C14 H14 125.9 . . ?
Fe01 C15 H15 126.9 . . ?
C11 C15 Fe01 69.37(13) . . ?
C11 C15 C14 107.6(2) . . ?
C11 C15 H15 126.2 . . ?
C14 C15 Fe01 69.11(13) . . ?
C14 C15 H15 126.2 . . ?
C22 C21 Fe01 69.24(13) . . ?
C22 C21 C32 126.7(2) . . ?
C25 C21 Fe01 69.02(13) . . ?
C25 C21 C22 107.0(2) . . ?
C25 C21 C32 126.3(2) . . ?
C32 C21 Fe01 125.94(15) . . ?
Fe01 C22 H22 126.6 . . ?
C21 C22 Fe01 69.74(13) . . ?
C21 C22 H22 125.9 . . ?
C23 C22 Fe01 69.30(14) . . ?
C23 C22 C21 108.1(2) . . ?
C23 C22 H22 125.9 . . ?
Fe01 C23 H23 126.1 . . ?
C22 C23 Fe01 69.96(13) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 Fe01 69.84(13) . . ?
C24 C23 C22 108.5(2) . . ?
C24 C23 H23 125.7 . . ?
Fe01 C24 H24 126.5 . . ?
C23 C24 Fe01 69.58(13) . . ?
C23 C24 H24 126.1 . . ?
C23 C24 C25 107.8(2) . . ?
C25 C24 Fe01 69.42(13) . . ?
C25 C24 H24 126.1 . . ?
Fe01 C25 H25 126.1 . . ?
C21 C25 Fe01 70.10(13) . . ?
C21 C25 H25 125.7 . . ?
C24 C25 Fe01 69.60(13) . . ?
C24 C25 C21 108.5(2) . . ?
C24 C25 H25 125.7 . . ?
C32 C31 H31 118.9 . . ?
C44 C31 H31 118.9 . . ?
C44 C31 C32 122.1(2) . . ?
C31 C32 C21 121.5(2) . . ?
C33 C32 C21 120.2(2) . . ?
C33 C32 C31 118.3(2) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C41 122.1(2) . . ?
C41 C33 H33 119.0 . . ?
C35 C34 H34 119.3 . . ?
C35 C34 C41 121.3(2) . . ?
C41 C34 H34 119.3 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C42 121.7(2) . . ?
C42 C35 H35 119.2 . . ?
C37 C36 H36 119.6 . . ?
C37 C36 C42 120.8(2) . . ?
C42 C36 H36 119.6 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C43 121.0(2) . . ?
C43 C38 H38 119.5 . . ?
C40 C39 H39 119.2 . . ?
C40 C39 C43 121.6(2) . . ?
C43 C39 H39 119.2 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C44 121.6(2) . . ?
C44 C40 H40 119.2 . . ?
C33 C41 C34 122.4(2) . . ?
C33 C41 C45 119.1(2) . . ?
C45 C41 C34 118.4(2) . . ?
C36 C42 C35 122.5(2) . . ?
C36 C42 C46 119.2(2) . . ?
C46 C42 C35 118.3(2) . . ?
C38 C43 C39 122.9(2) . . ?
C38 C43 C46 118.8(2) . . ?
C46 C43 C39 118.2(2) . . ?
C31 C44 C40 123.0(2) . . ?
C31 C44 C45 118.8(2) . . ?
C45 C44 C40 118.1(2) . . ?
C41 C45 C44 119.6(2) . . ?
C41 C45 C46 120.2(2) . . ?
C44 C45 C46 120.2(2) . . ?
C42 C46 C45 120.0(2) . . ?
C43 C46 C42 119.8(2) . . ?
C43 C46 C45 120.2(2) . . ?

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 C11 C12 C13 -59.23(16) . . . . ?
Fe01 C11 C15 C14 58.76(16) . . . . ?
Fe01 C12 C13 C14 -59.30(17) . . . . ?
Fe01 C13 C14 C15 -59.64(17) . . . . ?
Fe01 C14 C15 C11 -58.92(16) . . . . ?
Fe01 C21 C22 C23 58.83(16) . . . . ?
Fe01 C21 C25 C24 -59.19(15) . . . . ?
Fe01 C21 C32 C31 68.5(3) . . . . ?
Fe01 C21 C32 C33 -110.5(2) . . . . ?
Fe01 C22 C23 C24 59.38(16) . . . . ?
Fe01 C23 C24 C25 59.10(15) . . . . ?
Fe01 C24 C25 C21 59.50(16) . . . . ?
C11 C12 C13 Fe01 59.26(16) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C11 C15 Fe01 -59.25(16) . . . . ?
C12 C11 C15 C14 -0.5(3) . . . . ?
C12 C13 C14 Fe01 59.37(17) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 Fe01 59.39(17) . . . . ?
C13 C14 C15 C11 0.5(3) . . . . ?
C15 C11 C12 Fe01 59.56(16) . . . . ?
C15 C11 C12 C13 0.3(3) . . . . ?
C21 C22 C23 Fe01 -59.11(15) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C21 C32 C33 C41 178.3(2) . . . . ?
C22 C21 C25 Fe01 59.06(15) . . . . ?
C22 C21 C25 C24 -0.1(2) . . . . ?
C22 C21 C32 C31 -21.1(3) . . . . ?
C22 C21 C32 C33 159.8(2) . . . . ?
C22 C23 C24 Fe01 -59.46(16) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 Fe01 -59.20(16) . . . . ?
C23 C24 C25 C21 0.3(3) . . . . ?
C25 C21 C22 Fe01 -58.92(15) . . . . ?
C25 C21 C22 C23 -0.1(2) . . . . ?
C25 C21 C32 C31 157.6(2) . . . . ?
C25 C21 C32 C33 -21.5(3) . . . . ?
C31 C32 C33 C41 -0.8(3) . . . . ?
C31 C44 C45 C41 -0.4(3) . . . . ?
C31 C44 C45 C46 177.8(2) . . . . ?
C32 C21 C22 Fe01 120.0(2) . . . . ?
C32 C21 C22 C23 178.9(2) . . . . ?
C32 C21 C25 Fe01 -119.9(2) . . . . ?
C32 C21 C25 C24 -179.1(2) . . . . ?
C32 C31 C44 C40 177.3(2) . . . . ?
C32 C31 C44 C45 -0.3(3) . . . . ?
C32 C33 C41 C34 -179.3(2) . . . . ?
C32 C33 C41 C45 0.1(3) . . . . ?
C33 C41 C45 C44 0.5(3) . . . . ?
C33 C41 C45 C46 -177.7(2) . . . . ?
C34 C35 C42 C36 -177.3(2) . . . . ?
C34 C35 C42 C46 1.2(3) . . . . ?
C34 C41 C45 C44 180.0(2) . . . . ?
C34 C41 C45 C46 1.7(3) . . . . ?
C35 C34 C41 C33 178.1(2) . . . . ?
C35 C34 C41 C45 -1.3(3) . . . . ?
C35 C42 C46 C43 -179.8(2) . . . . ?
C35 C42 C46 C45 -0.7(3) . . . . ?
C36 C37 C38 C43 -0.5(4) . . . . ?
C36 C42 C46 C43 -1.3(3) . . . . ?
C36 C42 C46 C45 177.8(2) . . . . ?
C37 C36 C42 C35 179.4(2) . . . . ?
C37 C36 C42 C46 1.0(3) . . . . ?
C37 C38 C43 C39 -177.5(2) . . . . ?
C37 C38 C43 C46 0.2(3) . . . . ?
C38 C43 C46 C42 0.7(3) . . . . ?
C38 C43 C46 C45 -178.4(2) . . . . ?
C39 C40 C44 C31 -177.5(2) . . . . ?
C39 C40 C44 C45 0.1(3) . . . . ?
C39 C43 C46 C42 178.5(2) . . . . ?
C39 C43 C46 C45 -0.6(3) . . . . ?
C40 C39 C43 C38 178.5(2) . . . . ?
C40 C39 C43 C46 0.8(3) . . . . ?
C40 C44 C45 C41 -178.1(2) . . . . ?
C40 C44 C45 C46 0.2(3) . . . . ?
C41 C34 C35 C42 -0.1(3) . . . . ?
C41 C45 C46 C42 -0.7(3) . . . . ?
C41 C45 C46 C43 178.3(2) . . . . ?
C42 C36 C37 C38 -0.1(4) . . . . ?
C43 C39 C40 C44 -0.6(3) . . . . ?
C44 C31 C32 C21 -178.2(2) . . . . ?
C44 C31 C32 C33 0.9(3) . . . . ?
C44 C45 C46 C42 -179.0(2) . . . . ?
C44 C45 C46 C43 0.1(3) . . . . ?

####################################################################### 
# 
# 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_exp_4115
_database_code_depnum_ccdc_archive 'CCDC 2076421'
loop_
_audit_author_name
_audit_author_address
'Marvin Metzelaars'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H48 Fe3, 2(C7 H8)'
_chemical_formula_sum            'C92 H64 Fe3'
_chemical_formula_weight         1336.98
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6754(3)
_cell_length_b                   16.8491(3)
_cell_length_c                   16.8713(3)
_cell_angle_alpha                84.071(2)
_cell_angle_beta                 71.467(2)
_cell_angle_gamma                83.634(2)
_cell_volume                     3119.24(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23994
_cell_measurement_temperature    99.5(10)
_cell_measurement_theta_max      29.0310
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.462
_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    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 2 0 0.0601
15 -2 -1 0.0482
5 -2 23 0.2115
-6 2 -23 0.4795
0 -24 -2 0.0739
0 24 1 0.0313
_exptl_crystal_recrystallization_method 
;
grown by slow evaporation from toluene
;
_exptl_crystal_size_max          0.714
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12730
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.5(10)
_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_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  22.00   0.50   15.00    --  -13.90 -77.00 150.00  240
  2  ω    -20.00  59.00   0.50   15.00    --   14.52 -99.00  60.00  158
  3  ω    -65.00  46.00   0.50   15.00    --   14.52 -38.00  30.00  222
  4  ω    -43.00  99.00   0.50   15.00    --   14.52  19.00-150.00  284
  5  ω     35.00 107.00   0.50   15.00    --   14.52 178.00  30.00  144
  6  ω    -20.00   9.00   0.50   15.00    --  -13.90 -99.00-150.00   58
  7  ω    -20.00  30.00   0.50   15.00    --  -13.90 -99.00 -30.00  100
  8  ω    -20.00  30.00   0.50   15.00    --  -13.90 -99.00-120.00  100
  9  ω   -105.00 -55.00   0.50   15.00    --  -13.90 178.00  60.00  100
 10  ω    -22.00  99.00   0.50   15.00    --   14.52  77.00   0.00  242
 11  ω    -65.00  46.00   0.50   15.00    --   14.52 -38.00 150.00  222
;
_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      0.0330125000
_diffrn_orient_matrix_UB_12      -0.0381173000
_diffrn_orient_matrix_UB_13      -0.0039881000
_diffrn_orient_matrix_UB_21      0.0534262000
_diffrn_orient_matrix_UB_22      0.0179262000
_diffrn_orient_matrix_UB_23      -0.0027273000
_diffrn_orient_matrix_UB_31      -0.0137709000
_diffrn_orient_matrix_UB_32      -0.0054188000
_diffrn_orient_matrix_UB_33      0.0441940000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10479
_reflns_number_total             12730
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         12730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.057
_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)+(0.0654P)²+2.5174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.031) H1B(0.035) H1C(0.035) H2A(0.034) H2B(0.036) H2C(0.041)
 H3A(0.032) H3B(0.038) H3C(0.04) H4A(0.03) H4B(0.038) H4C(0.036) H6A(0.029)
 H6B(0.036) H6C(0.032) H8A(0.033) H8B(0.034) H8C(0.032) H10A(0.046) H10B(0.037)
 H10C(0.033) H11A(0.048) H11B(0.037) H11C(0.034) H13A(0.035) H13B(0.036)
 H13C(0.032) H15A(0.032) H15B(0.037) H15C(0.033) H17A(0.036) H17B(0.039)
 H17C(0.037) H18A(0.037) H18B(0.037) H18C(0.035) H22A(0.036) H22B(0.04)
 H22C(0.032) H23A(0.041) H23B(0.042) H23C(0.036) H24A(0.042) H24B(0.043)
 H24C(0.035) H25A(0.036) H25B(0.039) H25C(0.032) H1D(0.04) H2D(0.04) H3D(0.048)
 H4D(0.056) H5D(0.048) H7D(0.07) H8D(0.07) H9D(0.07) H1E(0.093) H2E(0.107)
 H3E(0.071) H4E(0.06) H5E(0.054) H7E(0.088) H8E(0.088) H9E(0.088)
 Fixed X: H1A(0.098466) H1B(0.554811) H1C(0.715767) H2A(0.108001)
 H2B(0.374886) H2C(0.84532) H3A(0.26843) H3B(0.220982) H3C(0.929601)
 H4A(0.358374) H4B(0.309084) H4C(0.854847) H6A(0.441579) H6B(0.469578)
 H6C(0.627942) H8A(0.106476) H8B(0.6557) H8C(0.698989) H10A(0.055181)
 H10B(0.831609) H10C(0.574187) H11A(0.112506) H11B(0.946992) H11C(0.416736)
 H13A(0.274139) H13B(0.996443) H13C(0.243979) H15A(0.609314) H15B(0.824993)
 H15C(0.183284) H17A(0.659479) H17B(0.656998) H17C(0.310265) H18A(0.600302)
 H18B(0.531775) H18C(0.462099) H22A(0.354352) H22B(1.061976) H22C(0.026206)
 H23A(0.484673) H23B(1.165353) H23C(-0.119459) H24A(0.670746) H24B(1.116367)
 H24C(-0.079125) H25A(0.658233) H25B(0.981211) H25C(0.089161) H1D(0.821966)
 H2D(0.889301) H3D(0.812742) H4D(0.666724) H5D(0.598778) H7D(0.659455)
 H8D(0.72389) H9D(0.587592) H1E(0.864959) H2E(0.987645) H3E(1.090362)
 H4E(1.059504) H5E(0.930698) H7E(0.833779) H8E(0.722532) H9E(0.794164)
 Fixed Y: H1A(0.200736) H1B(0.950595) H1C(0.453611) H2A(0.05142) H2B(1.011985)
 H2C(0.451383) H3A(0.011215) H3B(0.908892) H3C(0.310544) H4A(0.136296)
 H4B(0.783741) H4C(0.224178) H6A(0.260458) H6B(0.687509) H6C(0.412779)
 H8A(0.337463) H8B(0.862629) H8C(0.183464) H10A(0.482632) H10B(0.828422)
 H10C(0.077762) H11A(0.608192) H11B(0.736573) H11C(0.043373) H13A(0.704064)
 H13B(0.592731) H13C(0.082907) H15A(0.626752) H15B(0.418641) H15C(0.310895)
 H17A(0.482019) H17B(0.452239) H17C(0.415067) H18A(0.356703) H18B(0.544597)
 H18C(0.450814) H22A(0.823653) H22B(0.496311) H22C(0.280466) H23A(0.939676)
 H23B(0.364608) H23C(0.201344) H24A(0.899236) H24B(0.259662) H24C(0.056921)
 H25A(0.757737) H25B(0.325235) H25C(0.045987) H1D(0.167643) H2D(0.288407)
 H3D(0.350974) H4D(0.293054) H5D(0.172393) H7D(0.073144) H8D(0.034824)
 H9D(0.068359) H1E(-0.10714) H2E(-0.1423) H3E(-0.047008) H4E(0.084512)
 H5E(0.121769) H7E(0.012599) H8E(0.017972) H9E(0.093463)
 Fixed Z: H1A(1.109179) H1B(0.703651) H1C(0.317144) H2A(1.106052)
 H2B(0.811623) H2C(0.166829) H3A(0.973767) H3B(0.865457) H3C(0.139184)
 H4A(0.894999) H4B(0.792287) H4C(0.273076) H6A(0.89934) H6B(0.738994)
 H6C(0.454976) H8A(1.036373) H8B(0.590964) H8C(0.397433) H10A(1.062644)
 H10B(0.464261) H10C(0.489403) H11A(1.048584) H11B(0.377689) H11C(0.602348)
 H13A(0.994877) H13B(0.341204) H13C(0.72871) H15A(0.859989) H15B(0.499911)
 H15C(0.789393) H17A(0.828474) H17B(0.629474) H17C(0.701354) H18A(0.840456)
 H18B(0.710006) H18C(0.58462) H22A(1.011712) H22B(0.234987) H22C(0.903242)
 H23A(0.969093) H23B(0.181097) H23C(1.01876) H24A(0.852766) H24B(0.301315)
 H24C(0.986863) H25A(0.823575) H25B(0.428453) H25C(0.85107) H1D(0.841507)
 H2D(0.775392) H3D(0.672139) H4D(0.636543) H5D(0.703089) H7D(0.877563)
 H8D(0.792084) H9D(0.814171) H1E(0.615626) H2E(0.697185) H3E(0.729876)
 H4E(0.68654) H5E(0.609949) H7E(0.497578) H8E(0.579303) H9E(0.540982)
;
_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
Fe1A Fe 0.11450(3) 0.14146(2) 0.96303(2) 0.02298(10) Uani 1 1 d . . . . .
Fe02 Fe 0.45716(3) 0.86005(2) 0.84615(2) 0.02454(10) Uani 1 1 d . . . . .
Fe03 Fe 0.93281(3) 0.36650(2) 0.28293(2) 0.02570(10) Uani 1 1 d . . . . .
C1A C 0.1503(2) 0.17039(15) 1.06710(15) 0.0256(5) Uani 1 1 d . . . . .
H1A H 0.098466 0.200736 1.109179 0.031 Uiso 1 1 calc R U . . .
C1B C 0.4855(2) 0.92534(14) 0.73374(16) 0.0293(6) Uani 1 1 d . . . . .
H1B H 0.554811 0.950595 0.703651 0.035 Uiso 1 1 calc R U . . .
C1C C 0.7575(2) 0.40847(16) 0.29068(16) 0.0292(6) Uani 1 1 d . . . . .
H1C H 0.715767 0.453611 0.317144 0.035 Uiso 1 1 calc R U . . .
C2A C 0.1556(2) 0.08586(15) 1.06531(16) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.108001 0.051420 1.106052 0.034 Uiso 1 1 calc R U . . .
C2B C 0.3837(2) 0.96028(15) 0.79463(16) 0.0301(6) Uani 1 1 d . . . . .
H2B H 0.374886 1.011985 0.811623 0.036 Uiso 1 1 calc R U . . .
C2C C 0.8311(2) 0.40730(17) 0.20560(17) 0.0340(6) Uani 1 1 d . . . . .
H2C H 0.845320 0.451383 0.166829 0.041 Uiso 1 1 calc R U . . .
C3A C 0.2463(2) 0.06305(15) 0.99062(16) 0.0266(5) Uani 1 1 d . . . . .
H3A H 0.268430 0.011215 0.973767 0.032 Uiso 1 1 calc R U . . .
C3B C 0.2966(2) 0.90178(16) 0.82537(17) 0.0315(6) Uani 1 1 d . . . . .
H3B H 0.220982 0.908892 0.865457 0.038 Uiso 1 1 calc R U . . .
C3C C 0.8788(2) 0.32799(18) 0.19007(17) 0.0334(6) Uani 1 1 d . . . . .
H3C H 0.929601 0.310544 0.139184 0.040 Uiso 1 1 calc R U . . .
C4A C 0.2971(2) 0.13402(14) 0.94614(16) 0.0253(5) Uani 1 1 d . . . . .
H4A H 0.358374 0.136296 0.894999 0.030 Uiso 1 1 calc R U . . .
C4B C 0.3465(2) 0.83122(16) 0.78372(17) 0.0317(6) Uani 1 1 d . . . . .
H4B H 0.309084 0.783741 0.792287 0.038 Uiso 1 1 calc R U . . .
C4C C 0.8358(2) 0.27896(16) 0.26580(16) 0.0303(6) Uani 1 1 d . . . . .
H4C H 0.854847 0.224178 0.273076 0.036 Uiso 1 1 calc R U . . .
C5A C 0.2385(2) 0.20081(14) 0.99294(15) 0.0236(5) Uani 1 1 d . . . . .
C5B C 0.4642(2) 0.84494(15) 0.72610(16) 0.0274(5) Uani 1 1 d . . . . .
C5C C 0.7582(2) 0.32872(15) 0.32885(16) 0.0265(5) Uani 1 1 d . . . . .
C6A C 0.3862(2) 0.30196(14) 0.92362(15) 0.0245(5) Uani 1 1 d . . . . .
H6A H 0.441579 0.260458 0.899340 0.029 Uiso 1 1 calc R U . . .
C6B C 0.5326(2) 0.70348(15) 0.69236(16) 0.0298(6) Uani 1 1 d . . . . .
H6B H 0.469578 0.687509 0.738994 0.036 Uiso 1 1 calc R U . . .
C6C C 0.6098(2) 0.35964(15) 0.46700(15) 0.0268(5) Uani 1 1 d . . . . .
H6C H 0.627942 0.412779 0.454976 0.032 Uiso 1 1 calc R U . . .
C7A C 0.2687(2) 0.28503(14) 0.97246(14) 0.0230(5) Uani 1 1 d . . . . .
C7B C 0.5480(2) 0.78521(15) 0.67332(16) 0.0284(5) Uani 1 1 d . . . . .
C7C C 0.6768(2) 0.30282(15) 0.41197(15) 0.0252(5) Uani 1 1 d . . . . .
C8A C 0.1855(2) 0.34817(15) 1.00573(15) 0.0278(5) Uani 1 1 d . . . . .
H8A H 0.106476 0.337463 1.036373 0.033 Uiso 1 1 calc R U . . .
C8B C 0.6438(2) 0.80851(15) 0.60331(16) 0.0283(5) Uani 1 1 d . . . . .
H8B H 0.655700 0.862629 0.590964 0.034 Uiso 1 1 calc R U . . .
C8C C 0.6526(2) 0.22216(15) 0.43243(16) 0.0264(5) Uani 1 1 d . . . . .
H8C H 0.698989 0.183464 0.397433 0.032 Uiso 1 1 calc R U . . .
C9A C 0.2170(2) 0.42727(15) 0.99450(16) 0.0268(5) Uani 1 1 d . . . . .
C9B C 0.7216(2) 0.75291(15) 0.55168(16) 0.0278(5) Uani 1 1 d . . . . .
C9C C 0.5602(2) 0.19892(14) 0.50443(15) 0.0258(5) Uani 1 1 d . . . . .
C10A C 0.1345(3) 0.49236(17) 1.03184(18) 0.0385(7) Uani 1 1 d . . . . .
H10A H 0.055181 0.482632 1.062644 0.046 Uiso 1 1 calc R U . . .
C10B C 0.8172(2) 0.77471(15) 0.47738(16) 0.0306(6) Uani 1 1 d . . . . .
H10B H 0.831609 0.828422 0.464261 0.037 Uiso 1 1 calc R U . . .
C10C C 0.5290(2) 0.11711(14) 0.52397(16) 0.0277(5) Uani 1 1 d . . . . .
H10C H 0.574187 0.077762 0.489403 0.033 Uiso 1 1 calc R U . . .
C11A C 0.1688(3) 0.56746(17) 1.02355(19) 0.0398(7) Uani 1 1 d . . . . .
H11A H 0.112506 0.608192 1.048584 0.048 Uiso 1 1 calc R U . . .
C11B C 0.8871(2) 0.71972(15) 0.42584(17) 0.0312(6) Uani 1 1 d . . . . .
H11B H 0.946992 0.736573 0.377689 0.037 Uiso 1 1 calc R U . . .
C11C C 0.4350(2) 0.09654(15) 0.59172(16) 0.0285(5) Uani 1 1 d . . . . .
H11C H 0.416736 0.043373 0.602348 0.034 Uiso 1 1 calc R U . . .
C12A C 0.2907(2) 0.58605(15) 0.97677(15) 0.0280(5) Uani 1 1 d . . . . .
C12B C 0.8706(2) 0.63537(15) 0.44403(16) 0.0285(5) Uani 1 1 d . . . . .
C12C C 0.3627(2) 0.15485(14) 0.64760(15) 0.0259(5) Uani 1 1 d . . . . .
C13A C 0.3291(2) 0.66279(15) 0.96969(16) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.274139 0.704064 0.994877 0.035 Uiso 1 1 calc R U . . .
C13B C 0.9386(2) 0.57692(15) 0.39094(16) 0.0301(6) Uani 1 1 d . . . . .
H13B H 0.996443 0.592731 0.341204 0.036 Uiso 1 1 calc R U . . .
C13C C 0.2645(2) 0.13560(14) 0.71769(15) 0.0264(5) Uani 1 1 d . . . . .
H13C H 0.243979 0.082907 0.728710 0.032 Uiso 1 1 calc R U . . .
C14A C 0.4491(2) 0.67888(14) 0.92528(15) 0.0263(5) Uani 1 1 d . . . . .
C14B C 0.9221(2) 0.49555(15) 0.41050(16) 0.0290(5) Uani 1 1 d . . . . .
C14C C 0.1965(2) 0.19298(14) 0.77143(15) 0.0250(5) Uani 1 1 d . . . . .
C15A C 0.5296(2) 0.61640(14) 0.88897(16) 0.0267(5) Uani 1 1 d . . . . .
H15A H 0.609314 0.626752 0.859989 0.032 Uiso 1 1 calc R U . . .
C15B C 0.8350(2) 0.47280(15) 0.48558(17) 0.0309(6) Uani 1 1 d . . . . .
H15B H 0.824993 0.418641 0.499911 0.037 Uiso 1 1 calc R U . . .
C15C C 0.2279(2) 0.27213(15) 0.75380(16) 0.0275(5) Uani 1 1 d . . . . .
H15C H 0.183284 0.310895 0.789393 0.033 Uiso 1 1 calc R U . . .
C16A C 0.4962(2) 0.53798(14) 0.89394(15) 0.0248(5) Uani 1 1 d . . . . .
C16B C 0.7629(2) 0.52829(15) 0.53941(16) 0.0288(5) Uani 1 1 d . . . . .
C16C C 0.3238(2) 0.29435(14) 0.68452(16) 0.0263(5) Uani 1 1 d . . . . .
C17A C 0.5795(2) 0.47266(15) 0.85775(17) 0.0301(6) Uani 1 1 d . . . . .
H17A H 0.659479 0.482019 0.828474 0.036 Uiso 1 1 calc R U . . .
C17B C 0.6677(3) 0.50621(15) 0.61428(17) 0.0325(6) Uani 1 1 d . . . . .
H17B H 0.656998 0.452239 0.629474 0.039 Uiso 1 1 calc R U . . .
C17C C 0.3539(2) 0.37623(15) 0.66554(17) 0.0310(6) Uani 1 1 d . . . . .
H17C H 0.310265 0.415067 0.701354 0.037 Uiso 1 1 calc R U . . .
C18A C 0.5443(2) 0.39769(15) 0.86521(17) 0.0306(6) Uani 1 1 d . . . . .
H18A H 0.600302 0.356703 0.840456 0.037 Uiso 1 1 calc R U . . .
C18B C 0.5937(3) 0.56135(15) 0.66302(17) 0.0311(6) Uani 1 1 d . . . . .
H18B H 0.531775 0.544597 0.710006 0.037 Uiso 1 1 calc R U . . .
C18C C 0.4452(2) 0.39741(15) 0.59600(16) 0.0294(6) Uani 1 1 d . . . . .
H18C H 0.462099 0.450814 0.584620 0.035 Uiso 1 1 calc R U . . .
C19A C 0.4221(2) 0.38019(14) 0.91062(15) 0.0235(5) Uani 1 1 d . . . . .
C19B C 0.6082(2) 0.64596(15) 0.64392(16) 0.0276(5) Uani 1 1 d . . . . .
C19C C 0.5164(2) 0.33938(14) 0.53960(16) 0.0250(5) Uani 1 1 d . . . . .
C20A C 0.3375(2) 0.44339(14) 0.94703(14) 0.0235(5) Uani 1 1 d . . . . .
C20B C 0.7041(2) 0.66962(15) 0.57142(15) 0.0258(5) Uani 1 1 d . . . . .
C20C C 0.4903(2) 0.25724(14) 0.55848(15) 0.0240(5) Uani 1 1 d . . . . .
C21A C 0.3740(2) 0.52272(14) 0.93849(14) 0.0236(5) Uani 1 1 d . . . . .
C21B C 0.7795(2) 0.61156(15) 0.51846(16) 0.0274(5) Uani 1 1 d . . . . .
C21C C 0.3928(2) 0.23579(14) 0.63025(15) 0.0241(5) Uani 1 1 d . . . . .
C22A C 0.4291(3) 0.82446(15) 0.97017(16) 0.0304(6) Uani 1 1 d . . . . .
H22A H 0.354352 0.823653 1.011712 0.036 Uiso 1 1 calc R U . . .
C22B C 1.0589(2) 0.44749(16) 0.26652(18) 0.0335(6) Uani 1 1 d . . . . .
H22B H 1.061976 0.496311 0.234987 0.040 Uiso 1 1 calc R U . . .
C22C C 0.0214(2) 0.22543(15) 0.90664(16) 0.0271(5) Uani 1 1 d . . . . .
H22C H 0.026206 0.280466 0.903242 0.032 Uiso 1 1 calc R U . . .
C23A C 0.5026(3) 0.89032(16) 0.94591(18) 0.0345(6) Uani 1 1 d . . . . .
H23A H 0.484673 0.939676 0.969093 0.041 Uiso 1 1 calc R U . . .
C23B C 1.1174(2) 0.37292(17) 0.23578(19) 0.0353(6) Uani 1 1 d . . . . .
H23B H 1.165353 0.364608 0.181097 0.042 Uiso 1 1 calc R U . . .
C23C C -0.0611(2) 0.18067(16) 0.97226(17) 0.0297(6) Uani 1 1 d . . . . .
H23C H -0.119459 0.201344 1.018760 0.036 Uiso 1 1 calc R U . . .
C24A C 0.6077(3) 0.86737(15) 0.88038(19) 0.0349(6) Uani 1 1 d . . . . .
H24A H 0.670746 0.899236 0.852766 0.042 Uiso 1 1 calc R U . . .
C24B C 1.0894(2) 0.31368(17) 0.30369(19) 0.0362(6) Uani 1 1 d . . . . .
H24B H 1.116367 0.259662 0.301315 0.043 Uiso 1 1 calc R U . . .
C24C C -0.0385(2) 0.09918(16) 0.95409(16) 0.0295(6) Uani 1 1 d . . . . .
H24C H -0.079125 0.056921 0.986863 0.035 Uiso 1 1 calc R U . . .
C25A C 0.6007(2) 0.78719(15) 0.86383(17) 0.0300(6) Uani 1 1 d . . . . .
H25A H 0.658233 0.757737 0.823575 0.036 Uiso 1 1 calc R U . . .
C25B C 1.0135(2) 0.35091(16) 0.37569(18) 0.0327(6) Uani 1 1 d . . . . .
H25B H 0.981211 0.325235 0.428453 0.039 Uiso 1 1 calc R U . . .
C25C C 0.0570(2) 0.09300(15) 0.87728(16) 0.0268(5) Uani 1 1 d . . . . .
H25C H 0.089161 0.045987 0.851070 0.032 Uiso 1 1 calc R U . . .
C26A C 0.4897(2) 0.75970(15) 0.91980(16) 0.0281(5) Uani 1 1 d . . . . .
C26B C 0.9946(2) 0.43487(16) 0.35375(18) 0.0313(6) Uani 1 1 d . . . . .
C26C C 0.0955(2) 0.17163(14) 0.84686(15) 0.0254(5) Uani 1 1 d . . . . .
C1D C 0.7906(2) 0.19260(17) 0.80015(17) 0.0332(6) Uani 1 1 d . . . . .
H1D H 0.821966 0.167643 0.841507 0.040 Uiso 1 1 calc R U . . .
C2D C 0.8312(2) 0.26505(17) 0.76057(17) 0.0335(6) Uani 1 1 d . . . . .
H2D H 0.889301 0.288407 0.775392 0.040 Uiso 1 1 calc R U . . .
C3D C 0.7853(3) 0.30253(17) 0.69911(19) 0.0398(7) Uani 1 1 d . . . . .
H3D H 0.812742 0.350974 0.672139 0.048 Uiso 1 1 calc R U . . .
C4D C 0.6981(3) 0.26777(18) 0.6777(2) 0.0468(8) Uani 1 1 d . . . . .
H4D H 0.666724 0.293054 0.636543 0.056 Uiso 1 1 calc R U . . .
C5D C 0.6575(3) 0.19523(17) 0.7177(2) 0.0399(7) Uani 1 1 d . . . . .
H5D H 0.598778 0.172393 0.703089 0.048 Uiso 1 1 calc R U . . .
C6D C 0.7034(3) 0.15646(16) 0.77893(17) 0.0328(6) Uani 1 1 d . . . . .
C7D C 0.6651(3) 0.07593(18) 0.8193(2) 0.0468(8) Uani 1 1 d . . . . .
H7D H 0.659455 0.073144 0.877563 0.070 Uiso 1 1 calc R U . . .
H8D H 0.723890 0.034824 0.792084 0.070 Uiso 1 1 calc R U . . .
H9D H 0.587592 0.068359 0.814171 0.070 Uiso 1 1 calc R U . . .
C1E C 0.9032(4) -0.0679(2) 0.6302(3) 0.0773(14) Uani 1 1 d . . . . .
H1E H 0.864959 -0.107140 0.615626 0.093 Uiso 1 1 calc R U . . .
C2E C 0.9774(5) -0.0890(2) 0.6780(3) 0.0895(17) Uani 1 1 d . . . . .
H2E H 0.987645 -0.142300 0.697185 0.107 Uiso 1 1 calc R U . . .
C3E C 1.0378(4) -0.0320(2) 0.6985(2) 0.0592(10) Uani 1 1 d . . . . .
H3E H 1.090362 -0.047008 0.729876 0.071 Uiso 1 1 calc R U . . .
C4E C 1.0196(3) 0.0459(2) 0.6726(2) 0.0503(8) Uani 1 1 d . . . . .
H4E H 1.059504 0.084512 0.686540 0.060 Uiso 1 1 calc R U . . .
C5E C 0.9432(3) 0.06789(19) 0.6262(2) 0.0451(7) Uani 1 1 d . . . . .
H5E H 0.930698 0.121769 0.609949 0.054 Uiso 1 1 calc R U . . .
C6E C 0.8836(3) 0.0122(2) 0.6024(2) 0.0463(8) Uani 1 1 d . . . . .
C7E C 0.8011(3) 0.0362(2) 0.5504(2) 0.0590(9) Uani 1 1 d . . . . .
H7E H 0.833779 0.012599 0.497578 0.088 Uiso 1 1 calc R U . . .
H8E H 0.722532 0.017972 0.579303 0.088 Uiso 1 1 calc R U . . .
H9E H 0.794164 0.093463 0.540982 0.088 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
Fe1A C1A 2.045(2) . ?
Fe1A C2A 2.044(2) . ?
Fe1A C3A 2.051(2) . ?
Fe1A C4A 2.050(2) . ?
Fe1A C5A 2.059(2) . ?
Fe1A C22C 2.032(2) . ?
Fe1A C23C 2.045(3) . ?
Fe1A C24C 2.048(2) . ?
Fe1A C25C 2.048(2) . ?
Fe1A C26C 2.048(2) . ?
Fe02 C1B 2.041(2) . ?
Fe02 C2B 2.048(2) . ?
Fe02 C3B 2.051(3) . ?
Fe02 C4B 2.031(3) . ?
Fe02 C5B 2.042(3) . ?
Fe02 C22A 2.048(2) . ?
Fe02 C23A 2.045(3) . ?
Fe02 C24A 2.036(3) . ?
Fe02 C25A 2.047(3) . ?
Fe02 C26A 2.067(2) . ?
Fe03 C1C 2.058(3) . ?
Fe03 C2C 2.050(3) . ?
Fe03 C3C 2.050(3) . ?
Fe03 C4C 2.051(2) . ?
Fe03 C5C 2.084(2) . ?
Fe03 C22B 2.053(3) . ?
Fe03 C23B 2.058(3) . ?
Fe03 C24B 2.059(3) . ?
Fe03 C25B 2.050(3) . ?
Fe03 C26B 2.072(3) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.422(3) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.417(4) . ?
C1B C5B 1.430(3) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.420(4) . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.434(4) . ?
C2C H2C 0.9300 . ?
C3A C2A 1.420(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.426(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.416(4) . ?
C3C C2C 1.407(4) . ?
C3C H3C 0.9300 . ?
C4A H4A 0.9300 . ?
C4B H4B 0.9300 . ?
C4C C3C 1.426(4) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.435(4) . ?
C5A C1A 1.433(3) . ?
C5A C4A 1.424(3) . ?
C5B C4B 1.436(4) . ?
C5B C7B 1.475(4) . ?
C5C C1C 1.429(3) . ?
C5C C7C 1.476(3) . ?
C6A H6A 0.9300 . ?
C6B H6B 0.9300 . ?
C6C H6C 0.9300 . ?
C6C C7C 1.395(4) . ?
C7A C5A 1.480(3) . ?
C7A C6A 1.401(3) . ?
C7A C8A 1.392(3) . ?
C7B C6B 1.400(3) . ?
C7C C8C 1.404(3) . ?
C8A H8A 0.9300 . ?
C8B C7B 1.400(4) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.392(4) . ?
C8C H8C 0.9300 . ?
C9A C8A 1.400(3) . ?
C9A C10A 1.432(4) . ?
C9B C10B 1.435(4) . ?
C9C C8C 1.398(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.349(4) . ?
C10B H10B 0.9300 . ?
C10C C9C 1.443(3) . ?
C10C H10C 0.9300 . ?
C11A H11A 0.9300 . ?
C11B C10B 1.352(4) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.444(3) . ?
C11C C10C 1.355(4) . ?
C11C H11C 0.9300 . ?
C12A C11A 1.443(4) . ?
C12A C13A 1.396(3) . ?
C12B C13B 1.400(4) . ?
C12C C11C 1.438(4) . ?
C12C C13C 1.400(3) . ?
C13A H13A 0.9300 . ?
C13B H13B 0.9300 . ?
C13B C14B 1.397(4) . ?
C13C H13C 0.9300 . ?
C14A C13A 1.405(4) . ?
C14A C15A 1.383(4) . ?
C14A C26A 1.475(3) . ?
C14C C13C 1.393(4) . ?
C14C C15C 1.399(3) . ?
C15A H15A 0.9300 . ?
C15B C14B 1.397(4) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.386(4) . ?
C15C H15C 0.9300 . ?
C16A C15A 1.406(3) . ?
C16A C17A 1.433(4) . ?
C16B C17B 1.439(4) . ?
C16C C15C 1.390(4) . ?
C16C C17C 1.440(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.353(3) . ?
C17B H17B 0.9300 . ?
C17C H17C 0.9300 . ?
C17C C18C 1.358(4) . ?
C18A H18A 0.9300 . ?
C18B C17B 1.347(4) . ?
C18B H18B 0.9300 . ?
C18C H18C 0.9300 . ?
C19A C6A 1.402(3) . ?
C19A C18A 1.435(3) . ?
C19B C6B 1.379(4) . ?
C19B C18B 1.445(3) . ?
C19C C6C 1.398(3) . ?
C19C C18C 1.436(4) . ?
C19C C20C 1.432(3) . ?
C20A C9A 1.420(3) . ?
C20A C19A 1.416(3) . ?
C20A C21A 1.427(3) . ?
C20B C9B 1.430(3) . ?
C20B C19B 1.427(4) . ?
C20C C9C 1.413(3) . ?
C20C C21C 1.421(3) . ?
C21A C12A 1.419(3) . ?
C21A C16A 1.423(3) . ?
C21B C12B 1.418(4) . ?
C21B C16B 1.430(3) . ?
C21B C20B 1.421(4) . ?
C21C C12C 1.424(3) . ?
C21C C16C 1.415(4) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.425(4) . ?
C22A C26A 1.432(4) . ?
C22B H22B 0.9300 . ?
C22C H22C 0.9300 . ?
C22C C23C 1.426(3) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.413(4) . ?
C23B C22B 1.426(4) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.419(4) . ?
C23C H23C 0.9300 . ?
C23C C24C 1.416(4) . ?
C24A H24A 0.9300 . ?
C24B H24B 0.9300 . ?
C24C H24C 0.9300 . ?
C25A C24A 1.424(4) . ?
C25A H25A 0.9300 . ?
C25B C24B 1.416(4) . ?
C25B H25B 0.9300 . ?
C25C C24C 1.420(4) . ?
C25C H25C 0.9300 . ?
C26A C25A 1.431(4) . ?
C26B C14B 1.474(4) . ?
C26B C22B 1.429(4) . ?
C26B C25B 1.436(4) . ?
C26C C14C 1.478(3) . ?
C26C C22C 1.431(4) . ?
C26C C25C 1.437(3) . ?
C1D H1D 0.9300 . ?
C2D C1D 1.385(4) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.380(4) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.385(4) . ?
C4D H4D 0.9300 . ?
C5D C4D 1.388(4) . ?
C5D H5D 0.9300 . ?
C6D C1D 1.397(4) . ?
C6D C5D 1.384(4) . ?
C6D C7D 1.502(4) . ?
C7D H7D 0.9600 . ?
C7D H8D 0.9600 . ?
C7D H9D 0.9600 . ?
C1E H1E 0.9300 . ?
C1E C2E 1.359(5) . ?
C2E H2E 0.9300 . ?
C3E C2E 1.383(5) . ?
C3E H3E 0.9300 . ?
C4E C3E 1.356(5) . ?
C4E H4E 0.9300 . ?
C5E C4E 1.363(5) . ?
C5E H5E 0.9300 . ?
C6E C1E 1.401(5) . ?
C6E C5E 1.387(5) . ?
C6E C7E 1.496(5) . ?
C7E H7E 0.9600 . ?
C7E H8E 0.9600 . ?
C7E H9E 0.9600 . ?

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
C1A Fe1A C3A 68.43(10) . . ?
C1A Fe1A C4A 68.26(10) . . ?
C1A Fe1A C5A 40.87(9) . . ?
C1A Fe1A C24C 129.09(10) . . ?
C1A Fe1A C25C 166.97(10) . . ?
C1A Fe1A C26C 151.04(10) . . ?
C2A Fe1A C1A 40.69(10) . . ?
C2A Fe1A C3A 40.59(10) . . ?
C2A Fe1A C4A 68.26(10) . . ?
C2A Fe1A C5A 68.65(9) . . ?
C2A Fe1A C23C 119.92(11) . . ?
C2A Fe1A C24C 109.80(10) . . ?
C2A Fe1A C25C 128.79(10) . . ?
C2A Fe1A C26C 165.60(11) . . ?
C3A Fe1A C5A 68.63(10) . . ?
C4A Fe1A C3A 40.70(9) . . ?
C4A Fe1A C5A 40.56(10) . . ?
C22C Fe1A C1A 118.03(10) . . ?
C22C Fe1A C2A 152.94(11) . . ?
C22C Fe1A C3A 164.36(10) . . ?
C22C Fe1A C4A 126.03(10) . . ?
C22C Fe1A C5A 106.23(10) . . ?
C22C Fe1A C23C 40.94(10) . . ?
C22C Fe1A C24C 68.53(10) . . ?
C22C Fe1A C25C 68.63(10) . . ?
C22C Fe1A C26C 41.07(10) . . ?
C23C Fe1A C1A 108.65(11) . . ?
C23C Fe1A C3A 153.64(10) . . ?
C23C Fe1A C4A 164.67(10) . . ?
C23C Fe1A C5A 127.38(10) . . ?
C23C Fe1A C24C 40.47(11) . . ?
C23C Fe1A C25C 68.34(11) . . ?
C23C Fe1A C26C 69.11(10) . . ?
C24C Fe1A C3A 119.80(10) . . ?
C24C Fe1A C4A 152.83(11) . . ?
C24C Fe1A C5A 166.13(11) . . ?
C25C Fe1A C3A 108.27(10) . . ?
C25C Fe1A C4A 118.09(11) . . ?
C25C Fe1A C5A 151.04(10) . . ?
C25C Fe1A C24C 40.57(10) . . ?
C25C Fe1A C26C 41.09(9) . . ?
C26C Fe1A C3A 126.60(10) . . ?
C26C Fe1A C4A 105.91(10) . . ?
C26C Fe1A C5A 116.13(9) . . ?
C26C Fe1A C24C 68.97(10) . . ?
C1B Fe02 C2B 40.55(10) . . ?
C1B Fe02 C3B 68.54(11) . . ?
C1B Fe02 C5B 41.00(10) . . ?
C1B Fe02 C22A 164.36(10) . . ?
C1B Fe02 C23A 125.51(11) . . ?
C1B Fe02 C25A 117.16(11) . . ?
C1B Fe02 C26A 152.22(11) . . ?
C2B Fe02 C3B 40.95(10) . . ?
C2B Fe02 C22A 128.60(11) . . ?
C2B Fe02 C26A 165.92(11) . . ?
C3B Fe02 C26A 127.62(11) . . ?
C4B Fe02 C1B 68.73(11) . . ?
C4B Fe02 C2B 68.67(11) . . ?
C4B Fe02 C3B 40.59(11) . . ?
C4B Fe02 C5B 41.29(11) . . ?
C4B Fe02 C22A 121.53(11) . . ?
C4B Fe02 C23A 156.81(12) . . ?
C4B Fe02 C24A 161.41(12) . . ?
C4B Fe02 C25A 124.62(11) . . ?
C4B Fe02 C26A 107.65(10) . . ?
C5B Fe02 C2B 69.00(10) . . ?
C5B Fe02 C3B 69.07(11) . . ?
C5B Fe02 C22A 154.43(10) . . ?
C5B Fe02 C23A 161.29(11) . . ?
C5B Fe02 C25A 104.33(11) . . ?
C5B Fe02 C26A 117.86(10) . . ?
C22A Fe02 C3B 110.61(11) . . ?
C22A Fe02 C26A 40.74(10) . . ?
C23A Fe02 C2B 109.02(11) . . ?
C23A Fe02 C3B 122.45(12) . . ?
C23A Fe02 C22A 40.75(10) . . ?
C23A Fe02 C25A 68.45(11) . . ?
C23A Fe02 C26A 68.66(10) . . ?
C24A Fe02 C1B 105.59(11) . . ?
C24A Fe02 C2B 119.26(11) . . ?
C24A Fe02 C3B 155.56(11) . . ?
C24A Fe02 C5B 122.97(12) . . ?
C24A Fe02 C22A 68.37(12) . . ?
C24A Fe02 C23A 40.53(12) . . ?
C24A Fe02 C25A 40.82(10) . . ?
C24A Fe02 C26A 68.66(10) . . ?
C25A Fe02 C2B 152.62(11) . . ?
C25A Fe02 C3B 163.32(10) . . ?
C25A Fe02 C22A 68.38(11) . . ?
C25A Fe02 C26A 40.73(10) . . ?
C1C Fe03 C5C 40.36(10) . . ?
C1C Fe03 C23B 152.16(11) . . ?
C1C Fe03 C24B 166.44(11) . . ?
C1C Fe03 C26B 108.53(11) . . ?
C2C Fe03 C1C 40.45(10) . . ?
C2C Fe03 C4C 68.04(11) . . ?
C2C Fe03 C5C 68.08(10) . . ?
C2C Fe03 C22B 106.92(11) . . ?
C2C Fe03 C23B 117.71(11) . . ?
C2C Fe03 C24B 152.05(12) . . ?
C2C Fe03 C26B 126.74(11) . . ?
C3C Fe03 C1C 67.79(11) . . ?
C3C Fe03 C2C 40.13(11) . . ?
C3C Fe03 C4C 40.69(11) . . ?
C3C Fe03 C5C 68.19(10) . . ?
C3C Fe03 C22B 125.79(11) . . ?
C3C Fe03 C23B 106.87(11) . . ?
C3C Fe03 C24B 119.12(11) . . ?
C3C Fe03 C25B 153.78(11) . . ?
C3C Fe03 C26B 163.51(11) . . ?
C4C Fe03 C1C 67.98(11) . . ?
C4C Fe03 C5C 40.59(10) . . ?
C4C Fe03 C22B 163.90(11) . . ?
C4C Fe03 C23B 126.83(11) . . ?
C4C Fe03 C24B 108.89(11) . . ?
C4C Fe03 C26B 154.54(11) . . ?
C22B Fe03 C1C 118.86(11) . . ?
C22B Fe03 C5C 153.45(11) . . ?
C22B Fe03 C23B 40.60(11) . . ?
C22B Fe03 C24B 67.92(11) . . ?
C22B Fe03 C26B 40.55(11) . . ?
C23B Fe03 C5C 165.33(11) . . ?
C23B Fe03 C24B 40.32(11) . . ?
C23B Fe03 C26B 68.42(11) . . ?
C24B Fe03 C5C 128.80(11) . . ?
C24B Fe03 C26B 68.24(11) . . ?
C25B Fe03 C1C 128.81(11) . . ?
C25B Fe03 C2C 165.50(11) . . ?
C25B Fe03 C4C 120.48(11) . . ?
C25B Fe03 C5C 109.90(11) . . ?
C25B Fe03 C22B 68.07(11) . . ?
C25B Fe03 C23B 68.02(12) . . ?
C25B Fe03 C24B 40.31(11) . . ?
C25B Fe03 C26B 40.77(10) . . ?
C26B Fe03 C5C 120.21(10) . . ?
Fe1A C1A H1A 126.0 . . ?
C2A C1A Fe1A 69.62(14) . . ?
C2A C1A H1A 125.9 . . ?
C2A C1A C5A 108.3(2) . . ?
C5A C1A Fe1A 70.07(14) . . ?
C5A C1A H1A 125.9 . . ?
Fe02 C1B H1B 126.5 . . ?
C2B C1B Fe02 69.97(14) . . ?
C2B C1B H1B 125.5 . . ?
C2B C1B C5B 108.9(2) . . ?
C5B C1B Fe02 69.53(14) . . ?
C5B C1B H1B 125.5 . . ?
Fe03 C1C H1C 125.6 . . ?
C2C C1C Fe03 69.48(15) . . ?
C2C C1C H1C 125.7 . . ?
C2C C1C C5C 108.6(2) . . ?
C5C C1C Fe03 70.80(14) . . ?
C5C C1C H1C 125.7 . . ?
Fe1A C2A H2A 126.1 . . ?
C1A C2A Fe1A 69.70(14) . . ?
C1A C2A H2A 125.9 . . ?
C3A C2A Fe1A 69.95(14) . . ?
C3A C2A C1A 108.3(2) . . ?
C3A C2A H2A 125.9 . . ?
Fe02 C2B H2B 126.4 . . ?
C1B C2B Fe02 69.48(14) . . ?
C1B C2B H2B 126.1 . . ?
C1B C2B C3B 107.9(2) . . ?
C3B C2B Fe02 69.64(14) . . ?
C3B C2B H2B 126.1 . . ?
Fe03 C2C H2C 125.7 . . ?
C1C C2C Fe03 70.07(15) . . ?
C1C C2C H2C 125.9 . . ?
C3C C2C Fe03 69.92(15) . . ?
C3C C2C C1C 108.2(2) . . ?
C3C C2C H2C 125.9 . . ?
Fe1A C3A H3A 126.3 . . ?
C2A C3A Fe1A 69.46(14) . . ?
C2A C3A H3A 126.2 . . ?
C2A C3A C4A 107.6(2) . . ?
C4A C3A Fe1A 69.62(14) . . ?
C4A C3A H3A 126.2 . . ?
Fe02 C3B H3B 127.0 . . ?
C2B C3B Fe02 69.41(14) . . ?
C2B C3B H3B 126.2 . . ?
C4B C3B Fe02 68.96(15) . . ?
C4B C3B C2B 107.7(2) . . ?
C4B C3B H3B 126.2 . . ?
Fe03 C3C H3C 126.0 . . ?
C2C C3C Fe03 69.95(15) . . ?
C2C C3C H3C 125.9 . . ?
C2C C3C C4C 108.2(2) . . ?
C4C C3C Fe03 69.70(15) . . ?
C4C C3C H3C 125.9 . . ?
Fe1A C4A H4A 126.2 . . ?
C3A C4A Fe1A 69.68(14) . . ?
C3A C4A H4A 125.6 . . ?
C5A C4A Fe1A 70.05(14) . . ?
C5A C4A C3A 108.8(2) . . ?
C5A C4A H4A 125.6 . . ?
Fe02 C4B H4B 125.8 . . ?
C3B C4B Fe02 70.45(15) . . ?
C3B C4B H4B 125.6 . . ?
C3B C4B C5B 108.9(2) . . ?
C5B C4B Fe02 69.76(14) . . ?
C5B C4B H4B 125.6 . . ?
Fe03 C4C H4C 125.2 . . ?
C3C C4C Fe03 69.61(15) . . ?
C3C C4C H4C 125.9 . . ?
C3C C4C C5C 108.2(2) . . ?
C5C C4C Fe03 70.94(14) . . ?
C5C C4C H4C 125.9 . . ?
C1A C5A Fe1A 69.06(13) . . ?
C1A C5A C7A 126.1(2) . . ?
C4A C5A Fe1A 69.39(13) . . ?
C4A C5A C1A 107.1(2) . . ?
C4A C5A C7A 126.7(2) . . ?
C7A C5A Fe1A 130.01(17) . . ?
C1B C5B Fe02 69.48(14) . . ?
C1B C5B C4B 106.7(2) . . ?
C1B C5B C7B 127.5(2) . . ?
C4B C5B Fe02 68.95(14) . . ?
C4B C5B C7B 125.8(2) . . ?
C7B C5B Fe02 123.99(17) . . ?
C1C C5C Fe03 68.84(14) . . ?
C1C C5C C4C 106.7(2) . . ?
C1C C5C C7C 124.9(2) . . ?
C4C C5C Fe03 68.47(14) . . ?
C4C C5C C7C 127.6(2) . . ?
C7C C5C Fe03 135.60(18) . . ?
C7A C6A H6A 119.3 . . ?
C7A C6A C19A 121.3(2) . . ?
C19A C6A H6A 119.3 . . ?
C7B C6B H6B 119.1 . . ?
C19B C6B H6B 119.1 . . ?
C19B C6B C7B 121.9(2) . . ?
C7C C6C H6C 118.9 . . ?
C7C C6C C19C 122.2(2) . . ?
C19C C6C H6C 118.9 . . ?
C6A C7A C5A 119.7(2) . . ?
C8A C7A C5A 121.4(2) . . ?
C8A C7A C6A 118.7(2) . . ?
C6B C7B C5B 120.2(2) . . ?
C6B C7B C8B 118.6(2) . . ?
C8B C7B C5B 121.2(2) . . ?
C6C C7C C5C 120.1(2) . . ?
C6C C7C C8C 118.6(2) . . ?
C8C C7C C5C 120.8(2) . . ?
C7A C8A H8A 119.0 . . ?
C7A C8A C9A 122.0(2) . . ?
C9A C8A H8A 119.0 . . ?
C7B C8B H8B 119.1 . . ?
C9B C8B C7B 121.8(2) . . ?
C9B C8B H8B 119.1 . . ?
C7C C8C H8C 119.4 . . ?
C9C C8C C7C 121.3(2) . . ?
C9C C8C H8C 119.4 . . ?
C8A C9A C10A 122.9(2) . . ?
C8A C9A C20A 118.7(2) . . ?
C20A C9A C10A 118.3(2) . . ?
C8B C9B C10B 123.4(2) . . ?
C8B C9B C20B 119.0(2) . . ?
C20B C9B C10B 117.5(2) . . ?
C8C C9C C10C 122.2(2) . . ?
C8C C9C C20C 119.7(2) . . ?
C20C C9C C10C 118.0(2) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A C9A 121.8(3) . . ?
C11A C10A H10A 119.1 . . ?
C9B C10B H10B 118.9 . . ?
C11B C10B C9B 122.2(2) . . ?
C11B C10B H10B 118.9 . . ?
C9C C10C H10C 119.4 . . ?
C11C C10C C9C 121.3(2) . . ?
C11C C10C H10C 119.4 . . ?
C10A C11A H11A 119.2 . . ?
C10A C11A C12A 121.6(3) . . ?
C12A C11A H11A 119.2 . . ?
C10B C11B H11B 119.3 . . ?
C10B C11B C12B 121.3(2) . . ?
C12B C11B H11B 119.3 . . ?
C10C C11C H11C 119.2 . . ?
C10C C11C C12C 121.7(2) . . ?
C12C C11C H11C 119.2 . . ?
C13A C12A C11A 122.5(2) . . ?
C13A C12A C21A 119.7(2) . . ?
C21A C12A C11A 117.8(2) . . ?
C13B C12B C11B 123.0(2) . . ?
C13B C12B C21B 119.1(2) . . ?
C21B C12B C11B 117.9(2) . . ?
C13C C12C C11C 123.0(2) . . ?
C13C C12C C21C 118.9(2) . . ?
C21C C12C C11C 118.1(2) . . ?
C12A C13A H13A 119.4 . . ?
C12A C13A C14A 121.3(2) . . ?
C14A C13A H13A 119.4 . . ?
C12B C13B H13B 119.0 . . ?
C14B C13B C12B 121.9(2) . . ?
C14B C13B H13B 119.0 . . ?
C12C C13C H13C 119.0 . . ?
C14C C13C C12C 122.0(2) . . ?
C14C C13C H13C 119.0 . . ?
C13A C14A C26A 121.0(2) . . ?
C15A C14A C13A 118.3(2) . . ?
C15A C14A C26A 120.7(2) . . ?
C13B C14B C15B 118.3(2) . . ?
C13B C14B C26B 121.1(2) . . ?
C15B C14B C26B 120.6(2) . . ?
C13C C14C C15C 118.4(2) . . ?
C13C C14C C26C 121.6(2) . . ?
C15C C14C C26C 119.9(2) . . ?
C14A C15A H15A 118.5 . . ?
C14A C15A C16A 122.9(2) . . ?
C16A C15A H15A 118.5 . . ?
C14B C15B H15B 118.9 . . ?
C16B C15B C14B 122.2(2) . . ?
C16B C15B H15B 118.9 . . ?
C14C C15C H15C 119.1 . . ?
C16C C15C C14C 121.7(2) . . ?
C16C C15C H15C 119.1 . . ?
C15A C16A C17A 123.3(2) . . ?
C15A C16A C21A 118.1(2) . . ?
C21A C16A C17A 118.6(2) . . ?
C15B C16B C17B 122.8(2) . . ?
C15B C16B C21B 119.1(2) . . ?
C21B C16B C17B 118.0(2) . . ?
C15C C16C C17C 121.5(2) . . ?
C15C C16C C21C 119.6(2) . . ?
C21C C16C C17C 118.8(2) . . ?
C16A C17A H17A 119.3 . . ?
C18A C17A C16A 121.5(2) . . ?
C18A C17A H17A 119.3 . . ?
C16B C17B H17B 119.0 . . ?
C18B C17B C16B 122.0(2) . . ?
C18B C17B H17B 119.0 . . ?
C16C C17C H17C 119.6 . . ?
C18C C17C C16C 120.8(2) . . ?
C18C C17C H17C 119.6 . . ?
C17A C18A H18A 119.4 . . ?
C17A C18A C19A 121.2(2) . . ?
C19A C18A H18A 119.4 . . ?
C17B C18B H18B 119.3 . . ?
C17B C18B C19B 121.5(2) . . ?
C19B C18B H18B 119.3 . . ?
C17C C18C H18C 119.2 . . ?
C17C C18C C19C 121.6(2) . . ?
C19C C18C H18C 119.2 . . ?
C6A C19A C18A 121.9(2) . . ?
C6A C19A C20A 119.2(2) . . ?
C20A C19A C18A 118.7(2) . . ?
C6B C19B C18B 122.5(2) . . ?
C6B C19B C20B 119.7(2) . . ?
C20B C19B C18B 117.8(2) . . ?
C6C C19C C18C 122.8(2) . . ?
C6C C19C C20C 118.6(2) . . ?
C20C C19C C18C 118.6(2) . . ?
C9A C20A C21A 120.0(2) . . ?
C19A C20A C9A 119.9(2) . . ?
C19A C20A C21A 120.1(2) . . ?
C19B C20B C9B 119.0(2) . . ?
C21B C20B C9B 120.4(2) . . ?
C21B C20B C19B 120.6(2) . . ?
C9C C20C C19C 119.6(2) . . ?
C9C C20C C21C 120.9(2) . . ?
C21C C20C C19C 119.5(2) . . ?
C12A C21A C16A 119.6(2) . . ?
C12A C21A C20A 120.6(2) . . ?
C16A C21A C20A 119.8(2) . . ?
C12B C21B C16B 119.3(2) . . ?
C12B C21B C20B 120.6(2) . . ?
C20B C21B C16B 120.0(2) . . ?
C16C C21C C12C 119.4(2) . . ?
C16C C21C C20C 120.6(2) . . ?
C20C C21C C12C 120.0(2) . . ?
Fe02 C22A H22A 126.0 . . ?
C23A C22A Fe02 69.50(15) . . ?
C23A C22A H22A 125.8 . . ?
C23A C22A C26A 108.5(2) . . ?
C26A C22A Fe02 70.33(14) . . ?
C26A C22A H22A 125.8 . . ?
Fe03 C22B H22B 125.6 . . ?
C23B C22B Fe03 69.90(15) . . ?
C23B C22B H22B 125.6 . . ?
C23B C22B C26B 108.8(2) . . ?
C26B C22B Fe03 70.44(15) . . ?
C26B C22B H22B 125.6 . . ?
Fe1A C22C H22C 125.8 . . ?
C23C C22C Fe1A 70.04(14) . . ?
C23C C22C H22C 125.7 . . ?
C23C C22C C26C 108.7(2) . . ?
C26C C22C Fe1A 70.07(14) . . ?
C26C C22C H22C 125.7 . . ?
Fe02 C23A H23A 126.4 . . ?
C22A C23A Fe02 69.75(14) . . ?
C22A C23A H23A 126.0 . . ?
C24A C23A Fe02 69.42(15) . . ?
C24A C23A C22A 107.9(2) . . ?
C24A C23A H23A 126.0 . . ?
Fe03 C23B H23B 126.0 . . ?
C22B C23B Fe03 69.50(15) . . ?
C22B C23B H23B 126.2 . . ?
C24B C23B Fe03 69.89(15) . . ?
C24B C23B C22B 107.7(3) . . ?
C24B C23B H23B 126.2 . . ?
Fe1A C23C H23C 126.6 . . ?
C22C C23C Fe1A 69.02(14) . . ?
C22C C23C H23C 126.1 . . ?
C24C C23C Fe1A 69.88(15) . . ?
C24C C23C C22C 107.9(2) . . ?
C24C C23C H23C 126.1 . . ?
Fe02 C24A H24A 125.7 . . ?
C23A C24A Fe02 70.05(15) . . ?
C23A C24A H24A 125.8 . . ?
C23A C24A C25A 108.4(2) . . ?
C25A C24A Fe02 69.98(15) . . ?
C25A C24A H24A 125.8 . . ?
Fe03 C24B H24B 126.4 . . ?
C23B C24B Fe03 69.79(15) . . ?
C23B C24B H24B 125.9 . . ?
C25B C24B Fe03 69.50(15) . . ?
C25B C24B C23B 108.3(2) . . ?
C25B C24B H24B 125.9 . . ?
Fe1A C24C H24C 126.4 . . ?
C23C C24C Fe1A 69.65(14) . . ?
C23C C24C H24C 125.8 . . ?
C23C C24C C25C 108.3(2) . . ?
C25C C24C Fe1A 69.70(14) . . ?
C25C C24C H24C 125.8 . . ?
Fe02 C25A H25A 126.1 . . ?
C24A C25A Fe02 69.20(15) . . ?
C24A C25A H25A 125.9 . . ?
C24A C25A C26A 108.3(3) . . ?
C26A C25A Fe02 70.39(15) . . ?
C26A C25A H25A 125.9 . . ?
Fe03 C25B H25B 125.3 . . ?
C24B C25B Fe03 70.20(16) . . ?
C24B C25B H25B 125.7 . . ?
C24B C25B C26B 108.7(3) . . ?
C26B C25B Fe03 70.42(15) . . ?
C26B C25B H25B 125.7 . . ?
Fe1A C25C H25C 126.7 . . ?
C24C C25C Fe1A 69.73(14) . . ?
C24C C25C H25C 125.7 . . ?
C24C C25C C26C 108.5(2) . . ?
C26C C25C Fe1A 69.46(14) . . ?
C26C C25C H25C 125.7 . . ?
C14A C26A Fe02 128.59(17) . . ?
C22A C26A Fe02 68.93(14) . . ?
C22A C26A C14A 127.3(2) . . ?
C25A C26A Fe02 68.89(14) . . ?
C25A C26A C14A 125.8(2) . . ?
C25A C26A C22A 106.9(2) . . ?
C14B C26B Fe03 126.63(18) . . ?
C22B C26B Fe03 69.01(15) . . ?
C22B C26B C14B 127.1(2) . . ?
C22B C26B C25B 106.5(2) . . ?
C25B C26B Fe03 68.81(14) . . ?
C25B C26B C14B 126.3(3) . . ?
C14C C26C Fe1A 123.92(17) . . ?
C22C C26C Fe1A 68.85(14) . . ?
C22C C26C C14C 126.1(2) . . ?
C22C C26C C25C 106.6(2) . . ?
C25C C26C Fe1A 69.45(13) . . ?
C25C C26C C14C 127.2(2) . . ?
C2D C1D H1D 119.5 . . ?
C2D C1D C6D 121.0(3) . . ?
C6D C1D H1D 119.5 . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D C1D 119.9(3) . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.1 . . ?
C2D C3D C4D 119.8(3) . . ?
C4D C3D H3D 120.1 . . ?
C3D C4D H4D 119.9 . . ?
C3D C4D C5D 120.1(3) . . ?
C5D C4D H4D 119.9 . . ?
C4D C5D H5D 119.6 . . ?
C6D C5D C4D 120.9(3) . . ?
C6D C5D H5D 119.6 . . ?
C1D C6D C7D 120.3(3) . . ?
C5D C6D C1D 118.3(3) . . ?
C5D C6D C7D 121.4(3) . . ?
C6D C7D H7D 109.5 . . ?
C6D C7D H8D 109.5 . . ?
C6D C7D H9D 109.5 . . ?
H8D C7D H7D 109.5 . . ?
H8D C7D H9D 109.5 . . ?
H9D C7D H7D 109.5 . . ?
C2E C1E H1E 119.6 . . ?
C2E C1E C6E 120.8(3) . . ?
C6E C1E H1E 119.6 . . ?
C1E C2E H2E 119.7 . . ?
C1E C2E C3E 120.6(4) . . ?
C3E C2E H2E 119.7 . . ?
C2E C3E H3E 120.3 . . ?
C4E C3E C2E 119.4(3) . . ?
C4E C3E H3E 120.3 . . ?
C3E C4E H4E 119.8 . . ?
C3E C4E C5E 120.4(3) . . ?
C5E C4E H4E 119.8 . . ?
C4E C5E H5E 119.1 . . ?
C4E C5E C6E 121.9(3) . . ?
C6E C5E H5E 119.1 . . ?
C1E C6E C7E 121.3(3) . . ?
C5E C6E C1E 116.8(3) . . ?
C5E C6E C7E 121.9(3) . . ?
C6E C7E H7E 109.5 . . ?
C6E C7E H8E 109.5 . . ?
C6E C7E H9E 109.5 . . ?
H8E C7E H7E 109.5 . . ?
H9E C7E H7E 109.5 . . ?
H9E C7E H8E 109.5 . . ?

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
Fe1A C1A C2A C3A 59.53(17) . . . . ?
Fe1A C3A C2A C1A -59.37(17) . . . . ?
Fe1A C3A C4A C5A 59.34(17) . . . . ?
Fe1A C5A C1A C2A 59.34(17) . . . . ?
Fe1A C5A C4A C3A -59.11(17) . . . . ?
Fe1A C22C C23C C24C -59.28(18) . . . . ?
Fe1A C23C C24C C25C -59.17(17) . . . . ?
Fe1A C25C C24C C23C 59.14(17) . . . . ?
Fe1A C26C C14C C13C 91.8(3) . . . . ?
Fe1A C26C C14C C15C -86.6(3) . . . . ?
Fe1A C26C C22C C23C -59.60(17) . . . . ?
Fe1A C26C C25C C24C 58.96(17) . . . . ?
Fe02 C1B C2B C3B -59.27(17) . . . . ?
Fe02 C1B C5B C4B 59.18(17) . . . . ?
Fe02 C1B C5B C7B -117.7(2) . . . . ?
Fe02 C2B C3B C4B -58.51(17) . . . . ?
Fe02 C3B C4B C5B -59.37(17) . . . . ?
Fe02 C5B C4B C3B 59.80(18) . . . . ?
Fe02 C5B C7B C6B 69.4(3) . . . . ?
Fe02 C5B C7B C8B -111.0(2) . . . . ?
Fe02 C22A C23A C24A -59.14(18) . . . . ?
Fe02 C22A C26A C14A -123.1(3) . . . . ?
Fe02 C22A C26A C25A 58.62(17) . . . . ?
Fe02 C23A C24A C25A -59.70(18) . . . . ?
Fe02 C25A C24A C23A 59.74(18) . . . . ?
Fe02 C26A C25A C24A 59.03(17) . . . . ?
Fe03 C1C C2C C3C 59.73(18) . . . . ?
Fe03 C3C C2C C1C -59.82(19) . . . . ?
Fe03 C4C C3C C2C -59.57(18) . . . . ?
Fe03 C4C C5C C1C 58.46(17) . . . . ?
Fe03 C4C C5C C7C -131.7(3) . . . . ?
Fe03 C5C C1C C2C 59.39(18) . . . . ?
Fe03 C5C C7C C6C 80.9(3) . . . . ?
Fe03 C5C C7C C8C -107.9(3) . . . . ?
Fe03 C23B C22B C26B 59.92(18) . . . . ?
Fe03 C23B C24B C25B -59.01(18) . . . . ?
Fe03 C25B C24B C23B 59.19(18) . . . . ?
Fe03 C26B C14B C13B -110.4(3) . . . . ?
Fe03 C26B C14B C15B 69.7(3) . . . . ?
Fe03 C26B C22B C23B -59.59(18) . . . . ?
Fe03 C26B C25B C24B 60.00(18) . . . . ?
C1A C5A C4A Fe1A 59.01(16) . . . . ?
C1A C5A C4A C3A -0.1(3) . . . . ?
C1B C2B C3B Fe02 59.17(17) . . . . ?
C1B C2B C3B C4B 0.7(3) . . . . ?
C1B C5B C4B Fe02 -59.52(17) . . . . ?
C1B C5B C4B C3B 0.3(3) . . . . ?
C1B C5B C7B C6B 158.5(2) . . . . ?
C1B C5B C7B C8B -21.9(4) . . . . ?
C1C C5C C7C C6C -13.9(4) . . . . ?
C1C C5C C7C C8C 157.3(2) . . . . ?
C2A C3A C4A Fe1A -59.29(17) . . . . ?
C2A C3A C4A C5A 0.0(3) . . . . ?
C2B C1B C5B Fe02 -59.05(18) . . . . ?
C2B C1B C5B C4B 0.1(3) . . . . ?
C2B C1B C5B C7B -176.8(2) . . . . ?
C2B C3B C4B Fe02 58.79(17) . . . . ?
C2B C3B C4B C5B -0.6(3) . . . . ?
C3C C4C C5C Fe03 -59.87(17) . . . . ?
C3C C4C C5C C1C -1.4(3) . . . . ?
C3C C4C C5C C7C 168.4(2) . . . . ?
C4A C3A C2A Fe1A 59.39(17) . . . . ?
C4A C3A C2A C1A 0.0(3) . . . . ?
C4A C5A C1A Fe1A -59.22(16) . . . . ?
C4A C5A C1A C2A 0.1(3) . . . . ?
C4B C5B C7B C6B -17.9(4) . . . . ?
C4B C5B C7B C8B 161.8(2) . . . . ?
C4C C3C C2C Fe03 59.41(18) . . . . ?
C4C C3C C2C C1C -0.4(3) . . . . ?
C4C C5C C1C Fe03 -58.22(17) . . . . ?
C4C C5C C1C C2C 1.2(3) . . . . ?
C4C C5C C7C C6C 178.0(2) . . . . ?
C4C C5C C7C C8C -10.8(4) . . . . ?
C5A C1A C2A Fe1A -59.62(16) . . . . ?
C5A C1A C2A C3A -0.1(3) . . . . ?
C5A C7A C6A C19A -172.9(2) . . . . ?
C5A C7A C8A C9A 172.8(2) . . . . ?
C5B C1B C2B Fe02 58.78(17) . . . . ?
C5B C1B C2B C3B -0.5(3) . . . . ?
C5B C7B C6B C19B 179.2(2) . . . . ?
C5C C1C C2C Fe03 -60.21(18) . . . . ?
C5C C1C C2C C3C -0.5(3) . . . . ?
C5C C4C C3C Fe03 60.71(17) . . . . ?
C5C C4C C3C C2C 1.1(3) . . . . ?
C5C C7C C8C C9C -168.6(2) . . . . ?
C6A C7A C5A Fe1A -118.2(2) . . . . ?
C6A C7A C5A C1A 149.8(2) . . . . ?
C6A C7A C5A C4A -25.2(4) . . . . ?
C6A C7A C8A C9A -2.5(4) . . . . ?
C6A C19A C18A C17A -175.7(2) . . . . ?
C6B C19B C18B C17B 179.2(2) . . . . ?
C6C C7C C8C C9C 2.7(4) . . . . ?
C6C C19C C18C C17C 179.1(3) . . . . ?
C6C C19C C20C C9C 0.9(3) . . . . ?
C6C C19C C20C C21C -177.6(2) . . . . ?
C7A C5A C1A Fe1A 125.0(2) . . . . ?
C7A C5A C1A C2A -175.7(2) . . . . ?
C7A C5A C4A Fe1A -125.2(2) . . . . ?
C7A C5A C4A C3A 175.7(2) . . . . ?
C7B C5B C4B Fe02 117.5(2) . . . . ?
C7B C5B C4B C3B 177.3(2) . . . . ?
C7B C8B C9B C10B 177.1(2) . . . . ?
C7B C8B C9B C20B -0.9(4) . . . . ?
C7C C5C C1C Fe03 131.6(2) . . . . ?
C7C C5C C1C C2C -169.0(2) . . . . ?
C8A C7A C5A Fe1A 66.7(3) . . . . ?
C8A C7A C5A C1A -25.3(4) . . . . ?
C8A C7A C5A C4A 159.6(2) . . . . ?
C8A C7A C6A C19A 2.5(4) . . . . ?
C8A C9A C10A C11A 176.6(3) . . . . ?
C8B C7B C6B C19B -0.5(4) . . . . ?
C8B C9B C10B C11B -176.2(2) . . . . ?
C9A C10A C11A C12A -0.2(5) . . . . ?
C9A C20A C19A C6A -1.4(4) . . . . ?
C9A C20A C19A C18A -178.0(2) . . . . ?
C9A C20A C21A C12A -0.3(4) . . . . ?
C9A C20A C21A C16A 177.3(2) . . . . ?
C9B C8B C7B C5B -178.3(2) . . . . ?
C9B C8B C7B C6B 1.4(4) . . . . ?
C9B C20B C19B C6B 1.5(4) . . . . ?
C9B C20B C19B C18B -179.2(2) . . . . ?
C9C C20C C21C C12C -1.3(4) . . . . ?
C9C C20C C21C C16C 179.5(2) . . . . ?
C10A C9A C8A C7A -176.7(3) . . . . ?
C10B C11B C12B C13B 178.0(2) . . . . ?
C10B C11B C12B C21B -0.8(4) . . . . ?
C10C C9C C8C C7C 176.1(2) . . . . ?
C11A C12A C13A C14A 178.6(3) . . . . ?
C11B C12B C13B C14B 179.1(2) . . . . ?
C11C C10C C9C C8C -176.5(2) . . . . ?
C11C C10C C9C C20C 0.4(4) . . . . ?
C11C C12C C13C C14C 179.3(2) . . . . ?
C12A C21A C16A C15A -0.6(3) . . . . ?
C12A C21A C16A C17A 178.3(2) . . . . ?
C12B C11B C10B C9B -1.4(4) . . . . ?
C12B C13B C14B C15B -0.2(4) . . . . ?
C12B C13B C14B C26B 180.0(2) . . . . ?
C12B C21B C16B C15B -1.1(4) . . . . ?
C12B C21B C16B C17B -178.5(2) . . . . ?
C12B C21B C20B C9B -2.0(4) . . . . ?
C12B C21B C20B C19B 176.6(2) . . . . ?
C12C C11C C10C C9C -0.5(4) . . . . ?
C12C C21C C16C C15C 0.0(4) . . . . ?
C12C C21C C16C C17C -179.0(2) . . . . ?
C13A C12A C11A C10A -177.9(3) . . . . ?
C13A C14A C15A C16A 0.6(4) . . . . ?
C13A C14A C26A Fe02 -76.6(3) . . . . ?
C13A C14A C26A C22A 15.1(4) . . . . ?
C13A C14A C26A C25A -167.0(2) . . . . ?
C13C C12C C11C C10C 179.5(2) . . . . ?
C13C C14C C15C C16C 0.2(4) . . . . ?
C14A C26A C25A Fe02 123.1(2) . . . . ?
C14A C26A C25A C24A -177.9(2) . . . . ?
C14B C15B C16B C17B 176.0(2) . . . . ?
C14B C15B C16B C21B -1.2(4) . . . . ?
C14B C26B C22B Fe03 -120.7(3) . . . . ?
C14B C26B C22B C23B 179.7(2) . . . . ?
C14B C26B C25B Fe03 120.6(3) . . . . ?
C14B C26B C25B C24B -179.4(2) . . . . ?
C14C C26C C22C Fe1A -117.3(2) . . . . ?
C14C C26C C22C C23C -176.9(2) . . . . ?
C14C C26C C25C Fe1A 117.6(2) . . . . ?
C14C C26C C25C C24C 176.6(2) . . . . ?
C15A C14A C13A C12A -0.6(4) . . . . ?
C15A C14A C26A Fe02 105.5(3) . . . . ?
C15A C14A C26A C22A -162.8(2) . . . . ?
C15A C14A C26A C25A 15.1(4) . . . . ?
C15A C16A C17A C18A 178.8(2) . . . . ?
C15B C16B C17B C18B -175.7(3) . . . . ?
C15C C14C C13C C12C 0.4(4) . . . . ?
C15C C16C C17C C18C -177.7(3) . . . . ?
C16A C17A C18A C19A -0.7(4) . . . . ?
C16A C21A C12A C11A -178.1(2) . . . . ?
C16A C21A C12A C13A 0.6(4) . . . . ?
C16B C15B C14B C13B 1.9(4) . . . . ?
C16B C15B C14B C26B -178.3(2) . . . . ?
C16B C21B C12B C11B -178.4(2) . . . . ?
C16B C21B C12B C13B 2.7(4) . . . . ?
C16B C21B C20B C9B 178.9(2) . . . . ?
C16B C21B C20B C19B -2.5(4) . . . . ?
C16C C17C C18C C19C -1.0(4) . . . . ?
C16C C21C C12C C11C -179.5(2) . . . . ?
C16C C21C C12C C13C 0.7(3) . . . . ?
C17A C16A C15A C14A -178.9(2) . . . . ?
C17C C16C C15C C14C 178.5(2) . . . . ?
C18A C19A C6A C7A 176.0(2) . . . . ?
C18B C19B C6B C7B 179.8(2) . . . . ?
C18C C19C C6C C7C -178.8(2) . . . . ?
C18C C19C C20C C9C -179.2(2) . . . . ?
C18C C19C C20C C21C 2.3(3) . . . . ?
C19A C20A C9A C8A 1.4(4) . . . . ?
C19A C20A C9A C10A 178.7(2) . . . . ?
C19A C20A C21A C12A -178.2(2) . . . . ?
C19A C20A C21A C16A -0.6(3) . . . . ?
C19B C18B C17B C16B -1.8(4) . . . . ?
C19B C20B C9B C8B -0.6(3) . . . . ?
C19B C20B C9B C10B -178.7(2) . . . . ?
C19C C6C C7C C5C 168.5(2) . . . . ?
C19C C6C C7C C8C -2.8(4) . . . . ?
C19C C20C C9C C8C -1.1(4) . . . . ?
C19C C20C C9C C10C -178.1(2) . . . . ?
C19C C20C C21C C12C 177.2(2) . . . . ?
C19C C20C C21C C16C -2.0(4) . . . . ?
C20A C9A C8A C7A 0.6(4) . . . . ?
C20A C9A C10A C11A -0.6(4) . . . . ?
C20A C19A C6A C7A -0.6(4) . . . . ?
C20A C19A C18A C17A 0.8(4) . . . . ?
C20A C21A C12A C11A -0.5(4) . . . . ?
C20A C21A C12A C13A 178.2(2) . . . . ?
C20A C21A C16A C15A -178.2(2) . . . . ?
C20A C21A C16A C17A 0.7(3) . . . . ?
C20B C9B C10B C11B 1.8(4) . . . . ?
C20B C19B C6B C7B -1.0(4) . . . . ?
C20B C19B C18B C17B 0.0(4) . . . . ?
C20B C21B C12B C11B 2.5(4) . . . . ?
C20B C21B C12B C13B -176.4(2) . . . . ?
C20B C21B C16B C15B 178.0(2) . . . . ?
C20B C21B C16B C17B 0.7(4) . . . . ?
C20C C9C C8C C7C -0.8(4) . . . . ?
C20C C19C C6C C7C 1.1(4) . . . . ?
C20C C19C C18C C17C -0.8(4) . . . . ?
C20C C21C C12C C11C 1.2(3) . . . . ?
C20C C21C C12C C13C -178.6(2) . . . . ?
C20C C21C C16C C15C 179.2(2) . . . . ?
C20C C21C C16C C17C 0.3(4) . . . . ?
C21A C12A C11A C10A 0.8(4) . . . . ?
C21A C12A C13A C14A 0.0(4) . . . . ?
C21A C16A C15A C14A -0.1(4) . . . . ?
C21A C16A C17A C18A -0.1(4) . . . . ?
C21A C20A C9A C8A -176.5(2) . . . . ?
C21A C20A C9A C10A 0.8(4) . . . . ?
C21A C20A C19A C6A 176.5(2) . . . . ?
C21A C20A C19A C18A -0.1(3) . . . . ?
C21B C12B C13B C14B -2.1(4) . . . . ?
C21B C16B C17B C18B 1.5(4) . . . . ?
C21B C20B C9B C8B 178.0(2) . . . . ?
C21B C20B C9B C10B -0.1(3) . . . . ?
C21B C20B C19B C6B -177.1(2) . . . . ?
C21B C20B C19B C18B 2.2(3) . . . . ?
C21C C12C C11C C10C -0.3(4) . . . . ?
C21C C12C C13C C14C -0.9(4) . . . . ?
C21C C16C C15C C14C -0.4(4) . . . . ?
C21C C16C C17C C18C 1.3(4) . . . . ?
C21C C20C C9C C8C 177.5(2) . . . . ?
C21C C20C C9C C10C 0.4(3) . . . . ?
C22A C23A C24A Fe02 59.35(18) . . . . ?
C22A C23A C24A C25A -0.4(3) . . . . ?
C22A C26A C25A Fe02 -58.64(17) . . . . ?
C22A C26A C25A C24A 0.4(3) . . . . ?
C22B C23B C24B Fe03 59.47(18) . . . . ?
C22B C23B C24B C25B 0.5(3) . . . . ?
C22B C26B C14B C13B -20.3(4) . . . . ?
C22B C26B C14B C15B 159.9(3) . . . . ?
C22B C26B C25B Fe03 -58.95(18) . . . . ?
C22B C26B C25B C24B 1.1(3) . . . . ?
C22C C23C C24C Fe1A 58.74(17) . . . . ?
C22C C23C C24C C25C -0.4(3) . . . . ?
C22C C26C C14C C13C 179.1(2) . . . . ?
C22C C26C C14C C15C 0.7(4) . . . . ?
C22C C26C C25C Fe1A -59.09(16) . . . . ?
C22C C26C C25C C24C -0.1(3) . . . . ?
C23A C22A C26A Fe02 -59.22(17) . . . . ?
C23A C22A C26A C14A 177.6(2) . . . . ?
C23A C22A C26A C25A -0.6(3) . . . . ?
C24B C23B C22B Fe03 -59.72(18) . . . . ?
C24B C23B C22B C26B 0.2(3) . . . . ?
C25B C26B C14B C13B 160.3(3) . . . . ?
C25B C26B C14B C15B -19.6(4) . . . . ?
C25B C26B C22B Fe03 58.82(17) . . . . ?
C25B C26B C22B C23B -0.8(3) . . . . ?
C25C C26C C14C C13C 3.0(4) . . . . ?
C25C C26C C14C C15C -175.4(2) . . . . ?
C25C C26C C22C Fe1A 59.48(16) . . . . ?
C25C C26C C22C C23C -0.1(3) . . . . ?
C26A C14A C13A C12A -178.5(2) . . . . ?
C26A C14A C15A C16A 178.6(2) . . . . ?
C26A C22A C23A Fe02 59.74(17) . . . . ?
C26A C22A C23A C24A 0.6(3) . . . . ?
C26A C25A C24A Fe02 -59.76(17) . . . . ?
C26A C25A C24A C23A 0.0(3) . . . . ?
C26B C25B C24B Fe03 -60.14(18) . . . . ?
C26B C25B C24B C23B -0.9(3) . . . . ?
C26C C14C C13C C12C -177.9(2) . . . . ?
C26C C14C C15C C16C 178.6(2) . . . . ?
C26C C22C C23C Fe1A 59.62(17) . . . . ?
C26C C22C C23C C24C 0.3(3) . . . . ?
C26C C25C C24C Fe1A -58.79(17) . . . . ?
C26C C25C C24C C23C 0.3(3) . . . . ?
C1D C2D C3D C4D 0.5(4) . . . . ?
C1D C6D C5D C4D 0.7(4) . . . . ?
C2D C3D C4D C5D -0.3(5) . . . . ?
C3D C2D C1D C6D 0.0(4) . . . . ?
C5D C6D C1D C2D -0.6(4) . . . . ?
C6D C5D C4D C3D -0.2(5) . . . . ?
C7D C6D C1D C2D 176.9(3) . . . . ?
C7D C6D C5D C4D -176.7(3) . . . . ?
C1E C6E C5E C4E 1.6(5) . . . . ?
C4E C3E C2E C1E 2.0(8) . . . . ?
C5E C4E C3E C2E -0.5(6) . . . . ?
C5E C6E C1E C2E 0.0(7) . . . . ?
C6E C1E C2E C3E -1.7(9) . . . . ?
C6E C5E C4E C3E -1.3(5) . . . . ?
C7E C6E C1E C2E -179.3(5) . . . . ?
C7E C6E C5E C4E -179.1(3) . . . . ?

####################################################################### 
# 
# 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_exp_4118
_database_code_depnum_ccdc_archive 'CCDC 2076419'
loop_
_audit_author_name
_audit_author_address
'Marvin Metzelaars'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        1,1'-Bis(2-pyrenyl)ferrocene
_chemical_formula_moiety         'C42 H26 Fe'
_chemical_formula_sum            'C42 H26 Fe'
_chemical_formula_weight         586.48
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.87000(10)
_cell_length_b                   11.38260(10)
_cell_length_c                   22.14960(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5261.75(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    58775
_cell_measurement_temperature    99.7(6)
_cell_measurement_theta_max      29.1780
_cell_measurement_theta_min      3.4190
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78190
_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    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2432
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from chloroform'
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.184
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            110031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.278
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.7(6)
_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 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -55.00   0.50   10.00    --  -13.90 178.00-120.00  100
  2  ω    -20.00  30.00   0.50   10.00    --  -13.90 -99.00-150.00  100
  3  ω    -20.00  59.00   0.50   10.00    --   14.52 -99.00 -90.00  158
  4  ω    -20.00  59.00   0.50   10.00    --   14.52 -99.00-180.00  158
  5  ω    -65.00  46.00   0.50   10.00    --   14.52 -38.00 -60.00  222
  6  ω    -65.00  46.00   0.50   10.00    --   14.52 -38.00  30.00  222
  7  ω    -20.00  30.00   0.50   10.00    --  -13.90 -99.00 120.00  100
  8  ω    -18.00  92.00   0.50   10.00    --   14.52  57.00 -30.00  220
  9  ω    -18.00  92.00   0.50   10.00    --   14.52  57.00-180.00  220
 10  ω    -20.00  26.00   0.50   10.00    --   14.52 -99.00  30.00   92
 11  ω    -22.00  99.00   0.50   10.00    --   14.52  77.00  30.00  242
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136244000
_diffrn_orient_matrix_UB_12      -0.0523995000
_diffrn_orient_matrix_UB_13      0.0116361000
_diffrn_orient_matrix_UB_21      -0.0148932000
_diffrn_orient_matrix_UB_22      0.0326607000
_diffrn_orient_matrix_UB_23      0.0233888000
_diffrn_orient_matrix_UB_31      -0.0273410000
_diffrn_orient_matrix_UB_32      0.0083184000
_diffrn_orient_matrix_UB_33      -0.0185350000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6418
_reflns_number_total             6970
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.410
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+3.5736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0839
_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), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C40(H40)
;
_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 0.65061(2) 0.30337(2) 0.52850(2) 0.01235(6) Uani 1 1 d . . . . .
C1 C 0.69072(6) 0.46894(11) 0.52634(5) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.73917(6) 0.37950(12) 0.52820(6) 0.0180(2) Uani 1 1 d . . . . .
H2 H 0.770876 0.367596 0.499336 0.022 Uiso 1 1 calc R U . . .
C3 C 0.73047(7) 0.31222(12) 0.58162(6) 0.0208(3) Uani 1 1 d . . . . .
H3 H 0.755710 0.249266 0.593904 0.025 Uiso 1 1 calc R U . . .
C4 C 0.67651(7) 0.35781(12) 0.61303(6) 0.0202(3) Uani 1 1 d . . . . .
H4 H 0.660193 0.329631 0.649319 0.024 Uiso 1 1 calc R U . . .
C5 C 0.65182(6) 0.45412(11) 0.57924(6) 0.0172(2) Uani 1 1 d . . . . .
H5 H 0.616513 0.499654 0.589672 0.021 Uiso 1 1 calc R U . . .
C6 C 0.60044(6) 0.27570(11) 0.44899(5) 0.0136(2) Uani 1 1 d . . . . .
C7 C 0.64927(6) 0.18874(11) 0.45730(6) 0.0155(2) Uani 1 1 d . . . . .
H7 H 0.683134 0.174249 0.431039 0.019 Uiso 1 1 calc R U . . .
C8 C 0.63738(6) 0.12820(11) 0.51239(6) 0.0169(2) Uani 1 1 d . . . . .
H8 H 0.661923 0.067360 0.528221 0.020 Uiso 1 1 calc R U . . .
C9 C 0.58131(6) 0.17713(12) 0.53902(6) 0.0173(2) Uani 1 1 d . . . . .
H9 H 0.562663 0.153602 0.575186 0.021 Uiso 1 1 calc R U . . .
C10 C 0.55878(6) 0.26863(11) 0.50043(6) 0.0156(2) Uani 1 1 d . . . . .
H10 H 0.523127 0.315714 0.507429 0.019 Uiso 1 1 calc R U . . .
C11 C 0.68152(6) 0.55651(11) 0.47829(5) 0.0143(2) Uani 1 1 d . . . . .
C12 C 0.64338(6) 0.65552(11) 0.48840(6) 0.0149(2) Uani 1 1 d . . . . .
H12 H 0.624501 0.665961 0.526057 0.018 Uiso 1 1 calc R U . . .
C13 C 0.63292(6) 0.73932(11) 0.44324(6) 0.0142(2) Uani 1 1 d . . . . .
C14 C 0.59394(6) 0.84186(12) 0.45289(6) 0.0172(2) Uani 1 1 d . . . . .
H14 H 0.575099 0.853743 0.490449 0.021 Uiso 1 1 calc R U . . .
C15 C 0.58413(6) 0.92142(11) 0.40840(6) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.558811 0.986984 0.416052 0.023 Uiso 1 1 calc R U . . .
C16 C 0.61204(6) 0.90659(11) 0.34962(6) 0.0178(2) Uani 1 1 d . . . . .
C17 C 0.60079(7) 0.98571(12) 0.30231(7) 0.0224(3) Uani 1 1 d . . . . .
H17 H 0.575127 1.051291 0.308812 0.027 Uiso 1 1 calc R U . . .
C18 C 0.62768(7) 0.96686(13) 0.24586(7) 0.0248(3) Uani 1 1 d . . . . .
H18 H 0.619658 1.019960 0.214859 0.030 Uiso 1 1 calc R U . . .
C19 C 0.66630(7) 0.87015(13) 0.23496(6) 0.0221(3) Uani 1 1 d . . . . .
H19 H 0.684176 0.859545 0.196890 0.027 Uiso 1 1 calc R U . . .
C20 C 0.67872(6) 0.78807(12) 0.28070(6) 0.0178(2) Uani 1 1 d . . . . .
C21 C 0.71678(6) 0.68454(12) 0.27112(6) 0.0185(3) Uani 1 1 d . . . . .
H21 H 0.734220 0.670836 0.233129 0.022 Uiso 1 1 calc R U . . .
C22 C 0.72788(6) 0.60652(12) 0.31599(6) 0.0169(2) Uani 1 1 d . . . . .
H22 H 0.753553 0.541346 0.308493 0.020 Uiso 1 1 calc R U . . .
C23 C 0.70062(6) 0.62260(11) 0.37518(6) 0.0146(2) Uani 1 1 d . . . . .
C24 C 0.70972(6) 0.54128(11) 0.42153(6) 0.0150(2) Uani 1 1 d . . . . .
H24 H 0.735091 0.475509 0.414531 0.018 Uiso 1 1 calc R U . . .
C25 C 0.66194(6) 0.72346(11) 0.38578(6) 0.0141(2) Uani 1 1 d . . . . .
C26 C 0.65136(6) 0.80678(11) 0.33882(6) 0.0157(2) Uani 1 1 d . . . . .
C27 C 0.59405(6) 0.35428(11) 0.39667(5) 0.0133(2) Uani 1 1 d . . . . .
C28 C 0.55388(6) 0.45268(10) 0.39828(5) 0.0133(2) Uani 1 1 d . . . . .
H28 H 0.531936 0.470196 0.433704 0.016 Uiso 1 1 calc R U . . .
C29 C 0.54594(6) 0.52532(10) 0.34790(5) 0.0127(2) Uani 1 1 d . . . . .
C30 C 0.50548(6) 0.62770(11) 0.34874(5) 0.0145(2) Uani 1 1 d . . . . .
H30 H 0.483053 0.646226 0.383747 0.017 Uiso 1 1 calc R U . . .
C31 C 0.49940(6) 0.69762(11) 0.29959(6) 0.0152(2) Uani 1 1 d . . . . .
H31 H 0.473487 0.763952 0.301750 0.018 Uiso 1 1 calc R U . . .
C32 C 0.53230(6) 0.67124(11) 0.24404(5) 0.0137(2) Uani 1 1 d . . . . .
C33 C 0.52627(6) 0.74170(11) 0.19261(6) 0.0164(2) Uani 1 1 d . . . . .
H33 H 0.501170 0.809151 0.194102 0.020 Uiso 1 1 calc R U . . .
C34 C 0.55743(6) 0.71188(12) 0.13930(6) 0.0188(3) Uani 1 1 d . . . . .
H34 H 0.551948 0.758392 0.105166 0.023 Uiso 1 1 calc R U . . .
C35 C 0.59659(6) 0.61359(12) 0.13639(6) 0.0181(2) Uani 1 1 d . . . . .
H35 H 0.617522 0.595352 0.100532 0.022 Uiso 1 1 calc R U . . .
C36 C 0.60486(6) 0.54143(11) 0.18721(5) 0.0148(2) Uani 1 1 d . . . . .
C37 C 0.64584(6) 0.44016(12) 0.18656(6) 0.0163(2) Uani 1 1 d . . . . .
H37 H 0.667556 0.420506 0.151311 0.020 Uiso 1 1 calc R U . . .
C38 C 0.65340(6) 0.37276(11) 0.23647(6) 0.0155(2) Uani 1 1 d . . . . .
H38 H 0.680458 0.307924 0.234814 0.019 Uiso 1 1 calc R U . . .
C39 C 0.62064(6) 0.39901(11) 0.29189(5) 0.0132(2) Uani 1 1 d . . . . .
C40 C 0.62747(6) 0.32923(11) 0.34345(5) 0.0138(2) Uani 1 1 d . . . . .
H40 H 0.654823 0.264762 0.342344 0.017 Uiso 1 1 calc R U . . .
C41 C 0.57943(6) 0.49819(10) 0.29362(5) 0.0123(2) Uani 1 1 d . . . . .
C42 C 0.57191(6) 0.57004(10) 0.24150(5) 0.0128(2) Uani 1 1 d . . . . .


_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 2.0628(13) . ?
Fe1 C2 2.0414(13) . ?
Fe1 C3 2.0427(13) . ?
Fe1 C4 2.0450(13) . ?
Fe1 C5 2.0515(13) . ?
Fe1 C6 2.0728(12) . ?
Fe1 C7 2.0470(13) . ?
Fe1 C8 2.0442(13) . ?
Fe1 C9 2.0520(13) . ?
Fe1 C10 2.0532(12) . ?
C1 C2 1.4355(18) . ?
C1 C5 1.4356(18) . ?
C1 C11 1.4707(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.4211(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.4239(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.4326(17) . ?
C6 C10 1.4355(17) . ?
C6 C27 1.4699(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.4233(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.4238(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.4270(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.3978(17) . ?
C11 C24 1.3990(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.3993(18) . ?
C13 C14 1.4388(17) . ?
C13 C25 1.4210(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.3539(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.4362(19) . ?
C16 C17 1.4014(18) . ?
C16 C26 1.4218(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.4023(19) . ?
C20 C21 1.4369(19) . ?
C20 C26 1.4242(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.3528(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.4409(17) . ?
C23 C24 1.3952(17) . ?
C23 C25 1.4229(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.4249(17) . ?
C27 C28 1.3996(16) . ?
C27 C40 1.3990(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.3987(17) . ?
C29 C30 1.4391(16) . ?
C29 C41 1.4246(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.3544(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.4407(17) . ?
C32 C33 1.3989(17) . ?
C32 C42 1.4188(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.3902(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.3870(18) . ?
C35 H35 0.9300 . ?
C35 C36 1.4040(17) . ?
C36 C37 1.4355(17) . ?
C36 C42 1.4230(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.3549(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.4365(16) . ?
C39 C40 1.3985(17) . ?
C39 C41 1.4197(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.4236(16) . ?

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 C6 108.91(5) . . ?
C2 Fe1 C1 40.94(5) . . ?
C2 Fe1 C3 40.72(5) . . ?
C2 Fe1 C4 68.59(6) . . ?
C2 Fe1 C5 68.63(5) . . ?
C2 Fe1 C6 121.27(5) . . ?
C2 Fe1 C7 106.28(5) . . ?
C2 Fe1 C8 122.40(5) . . ?
C2 Fe1 C9 159.35(5) . . ?
C2 Fe1 C10 157.80(5) . . ?
C3 Fe1 C1 68.72(5) . . ?
C3 Fe1 C4 40.71(6) . . ?
C3 Fe1 C5 68.48(5) . . ?
C3 Fe1 C6 155.37(5) . . ?
C3 Fe1 C7 119.10(5) . . ?
C3 Fe1 C8 105.00(5) . . ?
C3 Fe1 C9 122.97(5) . . ?
C3 Fe1 C10 161.00(5) . . ?
C4 Fe1 C1 68.72(5) . . ?
C4 Fe1 C5 40.68(5) . . ?
C4 Fe1 C6 163.22(5) . . ?
C4 Fe1 C7 154.44(5) . . ?
C4 Fe1 C9 107.13(5) . . ?
C4 Fe1 C10 125.61(5) . . ?
C5 Fe1 C1 40.84(5) . . ?
C5 Fe1 C6 126.78(5) . . ?
C5 Fe1 C9 122.15(5) . . ?
C5 Fe1 C10 109.78(5) . . ?
C7 Fe1 C1 124.75(5) . . ?
C7 Fe1 C5 162.83(5) . . ?
C7 Fe1 C6 40.69(5) . . ?
C7 Fe1 C9 68.38(5) . . ?
C7 Fe1 C10 68.36(5) . . ?
C8 Fe1 C1 160.37(5) . . ?
C8 Fe1 C4 119.41(5) . . ?
C8 Fe1 C5 155.94(5) . . ?
C8 Fe1 C6 68.61(5) . . ?
C8 Fe1 C7 40.72(5) . . ?
C8 Fe1 C9 40.68(5) . . ?
C8 Fe1 C10 68.49(5) . . ?
C9 Fe1 C1 158.20(5) . . ?
C9 Fe1 C6 68.54(5) . . ?
C9 Fe1 C10 40.68(5) . . ?
C10 Fe1 C1 123.21(5) . . ?
C10 Fe1 C6 40.72(5) . . ?
C2 C1 Fe1 68.73(7) . . ?
C2 C1 C11 126.41(11) . . ?
C5 C1 Fe1 69.15(7) . . ?
C5 C1 C2 106.95(11) . . ?
C5 C1 C11 126.62(11) . . ?
C11 C1 Fe1 125.66(8) . . ?
Fe1 C2 H2 125.8 . . ?
C1 C2 Fe1 70.33(7) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 Fe1 69.69(8) . . ?
C3 C2 C1 108.43(11) . . ?
C3 C2 H2 125.8 . . ?
Fe1 C3 H3 126.3 . . ?
C2 C3 Fe1 69.59(7) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.18(12) . . ?
C4 C3 Fe1 69.73(8) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
C3 C4 Fe1 69.56(7) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.09(12) . . ?
C5 C4 Fe1 69.90(7) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.3 . . ?
C1 C5 Fe1 70.00(7) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 Fe1 69.42(7) . . ?
C4 C5 C1 108.35(12) . . ?
C4 C5 H5 125.8 . . ?
C7 C6 Fe1 68.69(7) . . ?
C7 C6 C10 106.87(11) . . ?
C7 C6 C27 125.89(11) . . ?
C10 C6 Fe1 68.91(7) . . ?
C10 C6 C27 127.23(11) . . ?
C27 C6 Fe1 128.55(9) . . ?
Fe1 C7 H7 125.8 . . ?
C6 C7 Fe1 70.62(7) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 Fe1 69.54(7) . . ?
C8 C7 C6 108.70(11) . . ?
C8 C7 H7 125.7 . . ?
Fe1 C8 H8 125.9 . . ?
C7 C8 Fe1 69.75(7) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.01(11) . . ?
C9 C8 Fe1 69.95(7) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.5 . . ?
C8 C9 Fe1 69.37(7) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 107.95(11) . . ?
C10 C9 Fe1 69.71(7) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 125.8 . . ?
C6 C10 Fe1 70.38(7) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Fe1 69.61(7) . . ?
C9 C10 C6 108.47(11) . . ?
C9 C10 H10 125.8 . . ?
C12 C11 C1 120.32(11) . . ?
C12 C11 C24 118.91(11) . . ?
C24 C11 C1 120.76(11) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.59(12) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 122.34(12) . . ?
C12 C13 C25 119.16(11) . . ?
C25 C13 C14 118.50(11) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.33(12) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.33(12) . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 122.30(13) . . ?
C17 C16 C26 118.97(13) . . ?
C26 C16 C15 118.72(12) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.45(13) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.01(13) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.73(13) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 122.81(12) . . ?
C19 C20 C26 118.64(13) . . ?
C26 C20 C21 118.54(12) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.64(12) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.16(12) . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 122.11(11) . . ?
C24 C23 C25 119.41(11) . . ?
C25 C23 C22 118.46(11) . . ?
C11 C24 H24 119.3 . . ?
C23 C24 C11 121.45(11) . . ?
C23 C24 H24 119.3 . . ?
C13 C25 C23 119.48(11) . . ?
C13 C25 C26 120.21(11) . . ?
C23 C25 C26 120.30(11) . . ?
C16 C26 C20 120.20(12) . . ?
C16 C26 C25 119.90(12) . . ?
C20 C26 C25 119.87(12) . . ?
C28 C27 C6 121.41(11) . . ?
C40 C27 C6 119.67(11) . . ?
C40 C27 C28 118.90(11) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.58(11) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 122.54(11) . . ?
C28 C29 C41 119.15(11) . . ?
C41 C29 C30 118.31(11) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.36(11) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.28(11) . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 122.21(11) . . ?
C33 C32 C42 119.05(11) . . ?
C42 C32 C31 118.74(11) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.64(12) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.80(12) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.47(12) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 122.34(11) . . ?
C35 C36 C42 118.96(11) . . ?
C42 C36 C37 118.70(11) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.05(11) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.61(11) . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 122.08(11) . . ?
C40 C39 C41 119.43(11) . . ?
C41 C39 C38 118.48(11) . . ?
C27 C40 H40 119.3 . . ?
C39 C40 C27 121.43(11) . . ?
C39 C40 H40 119.3 . . ?
C39 C41 C29 119.50(11) . . ?
C39 C41 C42 120.12(11) . . ?
C42 C41 C29 120.38(11) . . ?
C32 C42 C36 120.06(11) . . ?
C32 C42 C41 119.90(11) . . ?
C36 C42 C41 120.04(11) . . ?

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 -59.49(9) . . . . ?
Fe1 C1 C5 C4 59.01(9) . . . . ?
Fe1 C1 C11 C12 107.21(12) . . . . ?
Fe1 C1 C11 C24 -71.66(15) . . . . ?
Fe1 C2 C3 C4 -59.25(9) . . . . ?
Fe1 C3 C4 C5 -59.50(9) . . . . ?
Fe1 C4 C5 C1 -59.37(9) . . . . ?
Fe1 C6 C7 C8 59.32(9) . . . . ?
Fe1 C6 C10 C9 -59.40(9) . . . . ?
Fe1 C6 C27 C28 -75.65(15) . . . . ?
Fe1 C6 C27 C40 105.93(13) . . . . ?
Fe1 C7 C8 C9 59.73(9) . . . . ?
Fe1 C8 C9 C10 59.23(9) . . . . ?
Fe1 C9 C10 C6 59.88(9) . . . . ?
C1 C2 C3 Fe1 59.89(9) . . . . ?
C1 C2 C3 C4 0.64(15) . . . . ?
C1 C11 C12 C13 -178.95(11) . . . . ?
C1 C11 C24 C23 178.97(11) . . . . ?
C2 C1 C5 Fe1 -58.54(8) . . . . ?
C2 C1 C5 C4 0.47(14) . . . . ?
C2 C1 C11 C12 -164.26(12) . . . . ?
C2 C1 C11 C24 16.87(19) . . . . ?
C2 C3 C4 Fe1 59.16(9) . . . . ?
C2 C3 C4 C5 -0.34(15) . . . . ?
C3 C4 C5 Fe1 59.29(9) . . . . ?
C3 C4 C5 C1 -0.08(15) . . . . ?
C5 C1 C2 Fe1 58.81(9) . . . . ?
C5 C1 C2 C3 -0.68(14) . . . . ?
C5 C1 C11 C12 17.92(19) . . . . ?
C5 C1 C11 C24 -160.94(12) . . . . ?
C6 C7 C8 Fe1 -59.99(9) . . . . ?
C6 C7 C8 C9 -0.27(15) . . . . ?
C6 C27 C28 C29 -177.71(11) . . . . ?
C6 C27 C40 C39 177.32(11) . . . . ?
C7 C6 C10 Fe1 58.39(8) . . . . ?
C7 C6 C10 C9 -1.01(14) . . . . ?
C7 C6 C27 C28 -165.81(12) . . . . ?
C7 C6 C27 C40 15.77(18) . . . . ?
C7 C8 C9 Fe1 -59.60(9) . . . . ?
C7 C8 C9 C10 -0.36(15) . . . . ?
C8 C9 C10 Fe1 -59.02(9) . . . . ?
C8 C9 C10 C6 0.85(14) . . . . ?
C10 C6 C7 Fe1 -58.54(8) . . . . ?
C10 C6 C7 C8 0.78(14) . . . . ?
C10 C6 C27 C28 15.92(19) . . . . ?
C10 C6 C27 C40 -162.49(12) . . . . ?
C11 C1 C2 Fe1 -119.36(12) . . . . ?
C11 C1 C2 C3 -178.85(12) . . . . ?
C11 C1 C5 Fe1 119.62(12) . . . . ?
C11 C1 C5 C4 178.63(12) . . . . ?
C11 C12 C13 C14 -179.85(12) . . . . ?
C11 C12 C13 C25 -0.18(18) . . . . ?
C12 C11 C24 C23 0.09(18) . . . . ?
C12 C13 C14 C15 -179.56(12) . . . . ?
C12 C13 C25 C23 0.40(17) . . . . ?
C12 C13 C25 C26 179.21(11) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C13 C25 C26 C16 0.48(18) . . . . ?
C13 C25 C26 C20 -177.73(11) . . . . ?
C14 C13 C25 C23 -179.91(11) . . . . ?
C14 C13 C25 C26 -1.11(17) . . . . ?
C14 C15 C16 C17 177.81(13) . . . . ?
C14 C15 C16 C26 -0.86(19) . . . . ?
C15 C16 C17 C18 -178.71(13) . . . . ?
C15 C16 C26 C20 178.70(11) . . . . ?
C15 C16 C26 C25 0.50(18) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C17 C16 C26 C20 -0.01(18) . . . . ?
C17 C16 C26 C25 -178.21(12) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C18 C19 C20 C21 178.01(13) . . . . ?
C18 C19 C20 C26 -0.64(19) . . . . ?
C19 C20 C21 C22 -179.78(12) . . . . ?
C19 C20 C26 C16 0.35(18) . . . . ?
C19 C20 C26 C25 178.55(11) . . . . ?
C20 C21 C22 C23 1.48(19) . . . . ?
C21 C20 C26 C16 -178.36(11) . . . . ?
C21 C20 C26 C25 -0.15(18) . . . . ?
C21 C22 C23 C24 177.86(12) . . . . ?
C21 C22 C23 C25 -0.53(18) . . . . ?
C22 C23 C24 C11 -178.24(11) . . . . ?
C22 C23 C25 C13 178.05(11) . . . . ?
C22 C23 C25 C26 -0.75(17) . . . . ?
C23 C25 C26 C16 179.28(11) . . . . ?
C23 C25 C26 C20 1.07(18) . . . . ?
C24 C11 C12 C13 -0.06(18) . . . . ?
C24 C23 C25 C13 -0.38(17) . . . . ?
C24 C23 C25 C26 -179.18(11) . . . . ?
C25 C13 C14 C15 0.77(18) . . . . ?
C25 C23 C24 C11 0.13(18) . . . . ?
C26 C16 C17 C18 -0.05(19) . . . . ?
C26 C20 C21 C22 -1.13(19) . . . . ?
C27 C6 C7 Fe1 122.91(12) . . . . ?
C27 C6 C7 C8 -177.77(11) . . . . ?
C27 C6 C10 Fe1 -123.07(12) . . . . ?
C27 C6 C10 C9 177.52(12) . . . . ?
C27 C28 C29 C30 -179.25(11) . . . . ?
C27 C28 C29 C41 0.19(17) . . . . ?
C28 C27 C40 C39 -1.14(18) . . . . ?
C28 C29 C30 C31 178.96(12) . . . . ?
C28 C29 C41 C39 -0.68(17) . . . . ?
C28 C29 C41 C42 179.54(11) . . . . ?
C29 C30 C31 C32 1.13(19) . . . . ?
C29 C41 C42 C32 1.83(17) . . . . ?
C29 C41 C42 C36 -179.15(11) . . . . ?
C30 C29 C41 C39 178.78(11) . . . . ?
C30 C29 C41 C42 -1.00(17) . . . . ?
C30 C31 C32 C33 179.45(12) . . . . ?
C30 C31 C32 C42 -0.29(18) . . . . ?
C31 C32 C33 C34 -178.33(12) . . . . ?
C31 C32 C42 C36 179.79(11) . . . . ?
C31 C32 C42 C41 -1.19(17) . . . . ?
C32 C33 C34 C35 -1.8(2) . . . . ?
C33 C32 C42 C36 0.04(17) . . . . ?
C33 C32 C42 C41 179.06(11) . . . . ?
C33 C34 C35 C36 0.8(2) . . . . ?
C34 C35 C36 C37 -178.81(12) . . . . ?
C34 C35 C36 C42 0.66(19) . . . . ?
C35 C36 C37 C38 179.34(12) . . . . ?
C35 C36 C42 C32 -1.06(18) . . . . ?
C35 C36 C42 C41 179.92(11) . . . . ?
C36 C37 C38 C39 0.37(19) . . . . ?
C37 C36 C42 C32 178.43(11) . . . . ?
C37 C36 C42 C41 -0.59(17) . . . . ?
C37 C38 C39 C40 179.19(12) . . . . ?
C37 C38 C39 C41 0.11(18) . . . . ?
C38 C39 C40 C27 -178.44(11) . . . . ?
C38 C39 C41 C29 179.39(11) . . . . ?
C38 C39 C41 C42 -0.83(17) . . . . ?
C39 C41 C42 C32 -177.94(11) . . . . ?
C39 C41 C42 C36 1.07(17) . . . . ?
C40 C27 C28 C29 0.72(18) . . . . ?
C40 C39 C41 C29 0.28(17) . . . . ?
C40 C39 C41 C42 -179.94(11) . . . . ?
C41 C29 C30 C31 -0.48(17) . . . . ?
C41 C39 C40 C27 0.64(18) . . . . ?
C42 C32 C33 C34 1.41(18) . . . . ?
C42 C36 C37 C38 -0.13(18) . . . . ?

####################################################################### 
# 
# 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_mm259
_database_code_depnum_ccdc_archive 'CCDC 2076420'
loop_
_audit_author_name
_audit_author_address
'Marvin Metzelaars'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             ?
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H48 Fe3, 5(C4 H8 O)'
_chemical_formula_sum            'C98 H88 Fe3 O5'
_chemical_formula_weight         1513.23
_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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4240(3)
_cell_length_b                   17.7656(4)
_cell_length_c                   18.4462(3)
_cell_angle_alpha                78.866(2)
_cell_angle_beta                 79.702(2)
_cell_angle_gamma                87.174(2)
_cell_volume                     3613.68(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19668
_cell_measurement_temperature    100.3(3)
_cell_measurement_theta_max      29.0320
_cell_measurement_theta_min      3.4870
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2017)
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    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1588
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'crystals grown from THF using vapor diffusion method with cyclohexane as countersolvent'
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.761
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(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 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  66.00   0.75   22.50    --  -10.54  77.00   0.00  144
  2  ω    -42.00  66.00   0.75   22.50    --  -10.54  77.00-120.00  144
  3  ω    -22.00  87.50   0.75   22.50    --   11.01  77.00 -90.00  146
  4  ω    -22.00  87.50   0.75   22.50    --   11.01  77.00 150.00  146
  5  ω    -84.00  14.25   0.75   22.50    --  -10.54 -38.00 -60.00  131
  6  ω    -19.00  52.25   0.75   22.50    --   11.01 -99.00 120.00   95
  7  ω    -19.00  52.25   0.75   22.50    --   11.01 -99.00-150.00   95
  8  ω    -20.00  17.50   0.75   22.50    --   11.01 -99.00   0.00   50
  9  ω    -19.00  52.25   0.75   22.50    --   11.01 -99.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0501712000
_diffrn_orient_matrix_UB_12      -0.0205024000
_diffrn_orient_matrix_UB_13      0.0119238000
_diffrn_orient_matrix_UB_21      0.0330217000
_diffrn_orient_matrix_UB_22      0.0343493000
_diffrn_orient_matrix_UB_23      -0.0097135000
_diffrn_orient_matrix_UB_31      -0.0193799000
_diffrn_orient_matrix_UB_32      0.0074796000
_diffrn_orient_matrix_UB_33      0.0366952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12738
_reflns_number_total             18292
_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 1.171.38.46 (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         18292
_refine_ls_number_restraints     704
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.049
_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)+(0.0472P)²+3.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_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, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O1D-C4D \\sim O1E-C4E
 with sigma of 0.02
 O1D-C1D \\sim O1E-C1E
 with sigma of 0.02
 C3D-C4D \\sim C3E-C4E
 with sigma of 0.02
 C3D-C2D \\sim C3E-C2E
 with sigma of 0.02
 C1D-C2D \\sim C1E-C2E
 with sigma of 0.02
 O1D-C3D \\sim O1E-C3E
 with sigma of 0.04
 O1D-C2D \\sim O1E-C2E
 with sigma of 0.04
 C3D-C1D \\sim C3E-C1E
 with sigma of 0.04
 C4D-C1D \\sim C4E-C1E
 with sigma of 0.04
 C4D-C2D \\sim C4E-C2E
 with sigma of 0.04
 O1F-C1F \\sim O1G-C1G
 with sigma of 0.02
 O1F-C4F \\sim O1G-C4G
 with sigma of 0.02
 C3F-C2F \\sim C3G-C2G
 with sigma of 0.02
 C3F-C4F \\sim C3G-C4G
 with sigma of 0.02
 C2F-C1F \\sim C2G-C1G
 with sigma of 0.02
 O1F-C3F \\sim O1G-C3G
 with sigma of 0.04
 O1F-C2F \\sim O1G-C2G
 with sigma of 0.04
 C3F-C1F \\sim C3G-C1G
 with sigma of 0.04
 C2F-C4F \\sim C2G-C4G
 with sigma of 0.04
 C1F-C4F \\sim C1G-C4G
 with sigma of 0.04
 O1H-C1H \\sim O1I-C1I
 with sigma of 0.02
 O1H-C4H \\sim O1I-C4I
 with sigma of 0.02
 C2H-C1H \\sim C2I-C1I
 with sigma of 0.02
 C2H-C3H \\sim C2I-C3I
 with sigma of 0.02
 C3H-C4H \\sim C3I-C4I
 with sigma of 0.02
 O1H-C2H \\sim O1I-C2I
 with sigma of 0.04
 O1H-C3H \\sim O1I-C3I
 with sigma of 0.04
 C2H-C4H \\sim C2I-C4I
 with sigma of 0.04
 C1H-C3H \\sim C1I-C3I
 with sigma of 0.04
 C1H-C4H \\sim C1I-C4I
 with sigma of 0.04
 O1L-C1L \\sim O1M-C1M
 with sigma of 0.02
 O1L-C4L \\sim O1M-C4M
 with sigma of 0.02
 C3L-C4L \\sim C3M-C4M
 with sigma of 0.02
 C3L-C2L \\sim C3M-C2M
 with sigma of 0.02
 C1L-C2L \\sim C1M-C2M
 with sigma of 0.02
 O1L-C3L \\sim O1M-C3M
 with sigma of 0.04
 O1L-C2L \\sim O1M-C2M
 with sigma of 0.04
 C3L-C1L \\sim C3M-C1M
 with sigma of 0.04
 C1L-C4L \\sim C1M-C4M
 with sigma of 0.04
 C4L-C2L \\sim C4M-C2M
 with sigma of 0.04
 C4K-C3J \\sim C4K-C3K
 with sigma of 0.02
 C2K-C3J \\sim C2K-C3K
 with sigma of 0.02
3. Rigid bond restraints
 O1D, O1E, C1D, C2D, C3D, C4D, C1E, C2E, C3E, C4E
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O1D \\sim O1E \\sim C1D \\sim C2D \\sim C3D \\sim C4D \\sim C1E \\sim C2E \\sim
C3E \\sim C4E \\sim O1F \\sim O1G \\sim C1F \\sim C2F \\sim C3F \\sim C4F \\sim
C1G \\sim C2G \\sim C3G \\sim C4G \\sim O1H \\sim O1I \\sim C1H \\sim C2H \\sim
C3H \\sim C4H \\sim C1I \\sim C2I \\sim C3I \\sim C4I \\sim O1K \\sim C3J \\sim
C1K \\sim C2K \\sim C3K \\sim C4K \\sim O1L \\sim O1M \\sim C1L \\sim C2L \\sim
C3L \\sim C4L \\sim C1M \\sim C2M \\sim C3M \\sim C4M: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O1E)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(C3E)=
 Sof(H3EA)=Sof(H3EB)=Sof(C4E)=Sof(H4EA)=Sof(H4EB)=1-FVAR(1)
 Sof(O1D)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=Sof(C3D)=
 Sof(H3DA)=Sof(H3DB)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=FVAR(1)
 Sof(O1G)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C2G)=Sof(H2GB)=Sof(H2GA)=Sof(C3G)=
 Sof(H3GA)=Sof(H3GB)=Sof(C4G)=Sof(H4GA)=Sof(H4GB)=1-FVAR(2)
 Sof(O1F)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C2F)=Sof(H2FB)=Sof(H2FA)=Sof(C3F)=
 Sof(H3FA)=Sof(H3FB)=Sof(C4F)=Sof(H4FA)=Sof(H4FB)=FVAR(2)
 Sof(O1I)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C2I)=Sof(H2IA)=Sof(H2IB)=Sof(C3I)=
 Sof(H3IA)=Sof(H3IB)=Sof(C4I)=Sof(H4IA)=Sof(H4IB)=1-FVAR(3)
 Sof(O1H)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C2H)=Sof(H2HA)=Sof(H2HB)=Sof(C3H)=
 Sof(H3HA)=Sof(H3HB)=Sof(C4H)=Sof(H4HA)=Sof(H4HB)=FVAR(3)
 Sof(O1M)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C2M)=Sof(H2MB)=Sof(H2MA)=Sof(C3M)=
 Sof(H3MB)=Sof(H3MA)=Sof(C4M)=Sof(H4MB)=Sof(H4MA)=1-FVAR(4)
 Sof(O1L)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C2L)=Sof(H2LB)=Sof(H2LA)=Sof(C3L)=
 Sof(H3LB)=Sof(H3LA)=Sof(C4L)=Sof(H4LB)=Sof(H4LA)=FVAR(4)
 Sof(H2KC)=Sof(H2KD)=Sof(C3K)=Sof(H3KA)=Sof(H3KB)=Sof(H4KC)=Sof(H4KD)=1-FVAR(5)
 Sof(C3J)=Sof(H3JA)=Sof(H3JB)=Sof(H2KA)=Sof(H2KB)=Sof(H4KA)=Sof(H4KB)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C1D(H1DA,H1DB), C2D(H2DA,H2DB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C1E(H1EA,
 H1EB), C2E(H2EA,H2EB), C3E(H3EA,H3EB), C4E(H4EA,H4EB), C1F(H1FA,H1FB),
 C2F(H2FB,H2FA), C3F(H3FA,H3FB), C4F(H4FA,H4FB), C1G(H1GA,H1GB), C2G(H2GB,H2GA),
  C3G(H3GA,H3GB), C4G(H4GA,H4GB), C1H(H1HA,H1HB), C2H(H2HA,H2HB), C3H(H3HA,
 H3HB), C4H(H4HA,H4HB), C1I(H1IA,H1IB), C2I(H2IA,H2IB), C3I(H3IA,H3IB),
 C4I(H4IA,H4IB), C3J(H3JA,H3JB), C1K(H1KA,H1KB), C2K(H2KA,H2KB), C2K(H2KC,H2KD),
  C3K(H3KA,H3KB), C4K(H4KA,H4KB), C4K(H4KC,H4KD), C1L(H1LA,H1LB), C2L(H2LB,
 H2LA), C3L(H3LB,H3LA), C4L(H4LB,H4LA), C1M(H1MA,H1MB), C2M(H2MB,H2MA),
 C3M(H3MB,H3MA), C4M(H4MB,H4MA)
6.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C6A(H6A), C8A(H8A), C10A(H10A),
 C11A(H11A), C13A(H13A), C15A(H15A), C17A(H17A), C18A(H18A), C22A(H22A),
 C23A(H23A), C24A(H24A), C25A(H25A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B),
 C6B(H6B), C8B(H8B), C10B(H10B), C11B(H11B), C13B(H13B), C15B(H15B), C17B(H17B),
  C18B(H18B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C1C(H1C),
 C2C(H2C), C3C(H3C), C4C(H4C), C6C(H6C), C8C(H8C), C10C(H10C), C11C(H11C),
 C13C(H13C), C15C(H15C), C17C(H17C), C18C(H18C), C22C(H22C), C23C(H23C),
 C24C(H24C), C25C(H25C)
;
_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
Fe1A Fe 0.03653(3) 0.74064(2) 0.21879(2) 0.02154(10) Uani 1 1 d . . . . .
Fe1B Fe 0.95349(3) 0.36211(2) 0.38322(2) 0.01961(9) Uani 1 1 d . . . . .
Fe1C Fe 0.11654(3) 0.06509(2) 0.14162(2) 0.02055(9) Uani 1 1 d . . . . .
C1A C 0.0460(2) 0.76239(16) 0.32270(15) 0.0277(6) Uani 1 1 d . . . . .
H1A H 0.093994 0.799864 0.333050 0.033 Uiso 1 1 calc R . . . .
C2A C -0.0723(2) 0.77402(17) 0.30822(16) 0.0302(6) Uani 1 1 d . . . . .
H2A H -0.117141 0.820551 0.307399 0.036 Uiso 1 1 calc R . . . .
C3A C -0.1119(2) 0.70384(17) 0.29516(16) 0.0302(6) Uani 1 1 d . . . . .
H3A H -0.187773 0.695349 0.284167 0.036 Uiso 1 1 calc R . . . .
C4A C -0.0176(2) 0.64851(16) 0.30148(15) 0.0250(6) Uani 1 1 d . . . . .
H4A H -0.019592 0.596798 0.295163 0.030 Uiso 1 1 calc R . . . .
C5A C 0.0804(2) 0.68454(15) 0.31899(14) 0.0238(6) Uani 1 1 d . . . . .
C6A C 0.2035(2) 0.56662(15) 0.34653(15) 0.0242(6) Uani 1 1 d . . . . .
H6A H 0.138722 0.538084 0.340789 0.029 Uiso 1 1 calc R . . . .
C7A C 0.1935(2) 0.64637(15) 0.33518(14) 0.0227(5) Uani 1 1 d . . . . .
C8A C 0.2899(2) 0.68800(15) 0.34371(15) 0.0240(6) Uani 1 1 d . . . . .
H8A H 0.284831 0.742435 0.335380 0.029 Uiso 1 1 calc R . . . .
C9A C 0.3933(2) 0.65082(15) 0.36429(15) 0.0225(5) Uani 1 1 d . . . . .
C10A C 0.4926(2) 0.69166(15) 0.37576(16) 0.0273(6) Uani 1 1 d . . . . .
H10A H 0.488917 0.746076 0.368715 0.033 Uiso 1 1 calc R . . . .
C11A C 0.5905(2) 0.65414(15) 0.39627(16) 0.0265(6) Uani 1 1 d . . . . .
H11A H 0.653347 0.682922 0.404332 0.032 Uiso 1 1 calc R . . . .
C12A C 0.6030(2) 0.57203(15) 0.40635(14) 0.0220(5) Uani 1 1 d . . . . .
C13A C 0.7051(2) 0.53204(15) 0.42476(15) 0.0235(6) Uani 1 1 d . . . . .
H13A H 0.769784 0.559927 0.431699 0.028 Uiso 1 1 calc R . . . .
C14A C 0.7150(2) 0.45265(15) 0.43323(14) 0.0216(5) Uani 1 1 d . . . . .
C15A C 0.6189(2) 0.41196(15) 0.42354(15) 0.0234(5) Uani 1 1 d . . . . .
H15A H 0.624726 0.357665 0.429430 0.028 Uiso 1 1 calc R . . . .
C16A C 0.5148(2) 0.44921(15) 0.40546(14) 0.0220(5) Uani 1 1 d . . . . .
C17A C 0.4159(2) 0.40793(16) 0.39487(16) 0.0270(6) Uani 1 1 d . . . . .
H17A H 0.420617 0.353591 0.401017 0.032 Uiso 1 1 calc R . . . .
C18A C 0.3167(2) 0.44519(16) 0.37636(16) 0.0272(6) Uani 1 1 d . . . . .
H18A H 0.252530 0.416443 0.369975 0.033 Uiso 1 1 calc R . . . .
C19A C 0.3056(2) 0.52715(15) 0.36607(15) 0.0225(5) Uani 1 1 d . . . . .
C20A C 0.4016(2) 0.56961(15) 0.37579(14) 0.0214(5) Uani 1 1 d . . . . .
C21A C 0.5059(2) 0.53018(14) 0.39608(14) 0.0198(5) Uani 1 1 d . . . . .
C22A C 0.9362(2) 0.44224(16) 0.45155(15) 0.0251(6) Uani 1 1 d . . . . .
H22A H 0.956256 0.494870 0.436262 0.030 Uiso 1 1 calc R . . . .
C23A C 1.0137(2) 0.38140(17) 0.47651(15) 0.0285(6) Uani 1 1 d . . . . .
H23A H 1.094290 0.386486 0.481171 0.034 Uiso 1 1 calc R . . . .
C24A C 0.9503(3) 0.31207(17) 0.49320(15) 0.0282(6) Uani 1 1 d . . . . .
H24A H 0.980881 0.262549 0.510904 0.034 Uiso 1 1 calc R . . . .
C25A C 0.8328(2) 0.32923(16) 0.47893(14) 0.0251(6) Uani 1 1 d . . . . .
H25A H 0.771566 0.293081 0.485205 0.030 Uiso 1 1 calc R . . . .
C26A C 0.8225(2) 0.41040(15) 0.45344(14) 0.0219(5) Uani 1 1 d . . . . .
C1B C 1.0044(2) 0.28007(16) 0.31969(15) 0.0244(6) Uani 1 1 d . . . . .
H1B H 1.011207 0.226693 0.338726 0.029 Uiso 1 1 calc R . . . .
C2B C 1.0960(2) 0.33449(17) 0.30793(15) 0.0272(6) Uani 1 1 d . . . . .
H2B H 1.174874 0.323739 0.317177 0.033 Uiso 1 1 calc R . . . .
C3B C 1.0494(2) 0.40769(16) 0.27996(15) 0.0272(6) Uani 1 1 d . . . . .
H3B H 1.091824 0.454421 0.267010 0.033 Uiso 1 1 calc R . . . .
C4B C 0.9289(2) 0.39913(16) 0.27467(14) 0.0242(6) Uani 1 1 d . . . . .
H4B H 0.876193 0.439351 0.258440 0.029 Uiso 1 1 calc R . . . .
C5B C 0.8998(2) 0.31942(15) 0.29795(14) 0.0226(5) Uani 1 1 d . . . . .
C6B C 0.6947(2) 0.32951(15) 0.26729(15) 0.0235(6) Uani 1 1 d . . . . .
H6B H 0.703242 0.383600 0.254086 0.028 Uiso 1 1 calc R . . . .
C7B C 0.7870(2) 0.28448(15) 0.29438(14) 0.0225(5) Uani 1 1 d . . . . .
C8B C 0.7728(2) 0.20492(16) 0.31362(15) 0.0248(6) Uani 1 1 d . . . . .
H8B H 0.835073 0.173943 0.332244 0.030 Uiso 1 1 calc R . . . .
C9B C 0.6700(2) 0.16954(15) 0.30635(15) 0.0238(6) Uani 1 1 d . . . . .
C10B C 0.6544(2) 0.08803(16) 0.32487(16) 0.0278(6) Uani 1 1 d . . . . .
H10B H 0.716259 0.056178 0.342939 0.033 Uiso 1 1 calc R . . . .
C11B C 0.5537(2) 0.05531(16) 0.31724(16) 0.0295(6) Uani 1 1 d . . . . .
H11B H 0.546242 0.001149 0.330379 0.035 Uiso 1 1 calc R . . . .
C12B C 0.4579(2) 0.10100(15) 0.28966(15) 0.0249(6) Uani 1 1 d . . . . .
C13B C 0.3525(2) 0.06841(15) 0.28103(15) 0.0250(6) Uani 1 1 d . . . . .
H13B H 0.342899 0.014444 0.294956 0.030 Uiso 1 1 calc R . . . .
C14B C 0.2621(2) 0.11372(15) 0.25248(15) 0.0233(6) Uani 1 1 d . . . . .
C15B C 0.2763(2) 0.19333(15) 0.23250(15) 0.0239(6) Uani 1 1 d . . . . .
H15B H 0.215043 0.224298 0.212695 0.029 Uiso 1 1 calc R . . . .
C16B C 0.3788(2) 0.22821(15) 0.24108(15) 0.0232(5) Uani 1 1 d . . . . .
C17B C 0.3952(2) 0.31006(15) 0.22101(15) 0.0252(6) Uani 1 1 d . . . . .
H17B H 0.334568 0.341747 0.201167 0.030 Uiso 1 1 calc R . . . .
C18B C 0.4948(2) 0.34256(16) 0.22984(15) 0.0264(6) Uani 1 1 d . . . . .
H18B H 0.502459 0.396697 0.216498 0.032 Uiso 1 1 calc R . . . .
C19B C 0.5900(2) 0.29684(15) 0.25915(15) 0.0229(5) Uani 1 1 d . . . . .
C20B C 0.5764(2) 0.21617(15) 0.27884(14) 0.0222(5) Uani 1 1 d . . . . .
C21B C 0.4713(2) 0.18158(15) 0.26991(15) 0.0224(5) Uani 1 1 d . . . . .
C22B C 0.1377(2) -0.00122(15) 0.24257(15) 0.0253(6) Uani 1 1 d . . . . .
H22B H 0.195144 -0.041063 0.250611 0.030 Uiso 1 1 calc R . . . .
C23B C 0.0211(2) -0.01002(16) 0.22824(15) 0.0273(6) Uani 1 1 d . . . . .
H23B H -0.012649 -0.056881 0.225161 0.033 Uiso 1 1 calc R . . . .
C24B C -0.0362(2) 0.06316(16) 0.21936(15) 0.0273(6) Uani 1 1 d . . . . .
H24B H -0.114656 0.073765 0.209358 0.033 Uiso 1 1 calc R . . . .
C25B C 0.0445(2) 0.11766(16) 0.22806(15) 0.0249(6) Uani 1 1 d . . . . .
H25B H 0.029230 0.171154 0.224727 0.030 Uiso 1 1 calc R . . . .
C26B C 0.1530(2) 0.07850(15) 0.24271(15) 0.0229(5) Uani 1 1 d . . . . .
C1C C 0.2624(2) 0.10488(15) 0.06439(16) 0.0263(6) Uani 1 1 d . . . . .
H1C H 0.334688 0.121019 0.074866 0.032 Uiso 1 1 calc R . . . .
C2C C 0.2371(2) 0.02898(15) 0.05866(15) 0.0260(6) Uani 1 1 d . . . . .
H2C H 0.289275 -0.014239 0.064559 0.031 Uiso 1 1 calc R . . . .
C3C C 0.1201(3) 0.02901(15) 0.04256(15) 0.0282(6) Uani 1 1 d . . . . .
H3C H 0.080366 -0.014153 0.035668 0.034 Uiso 1 1 calc R . . . .
C4C C 0.0728(2) 0.10491(15) 0.03857(15) 0.0251(6) Uani 1 1 d . . . . .
H4C H -0.004300 0.121067 0.028809 0.030 Uiso 1 1 calc R . . . .
C5C C 0.1610(2) 0.15303(15) 0.05174(15) 0.0238(6) Uani 1 1 d . . . . .
C6C C 0.2516(2) 0.27923(15) 0.04564(16) 0.0282(6) Uani 1 1 d . . . . .
H6C H 0.327674 0.256046 0.034251 0.034 Uiso 1 1 calc R . . . .
C7C C 0.1492(2) 0.23548(15) 0.05519(15) 0.0228(5) Uani 1 1 d . . . . .
C8C C 0.0377(2) 0.27120(15) 0.06890(14) 0.0228(5) Uani 1 1 d . . . . .
H8C H -0.031782 0.242213 0.073457 0.027 Uiso 1 1 calc R . . . .
C9C C 0.0254(2) 0.34809(14) 0.07609(14) 0.0205(5) Uani 1 1 d . . . . .
C10C C -0.0880(2) 0.38609(15) 0.08956(14) 0.0224(5) Uani 1 1 d . . . . .
H10C H -0.158462 0.358647 0.092207 0.027 Uiso 1 1 calc R . . . .
C11C C -0.0970(2) 0.45984(15) 0.09855(14) 0.0224(5) Uani 1 1 d . . . . .
H11C H -0.173622 0.483310 0.106491 0.027 Uiso 1 1 calc R . . . .
C12C C 0.0061(2) 0.50382(14) 0.09643(14) 0.0210(5) Uani 1 1 d . . . . .
C13C C -0.0010(2) 0.57908(15) 0.10949(14) 0.0226(5) Uani 1 1 d . . . . .
H13C H -0.076989 0.602708 0.119847 0.027 Uiso 1 1 calc R . . . .
C14C C 0.1012(2) 0.62056(15) 0.10770(14) 0.0237(6) Uani 1 1 d . . . . .
C15C C 0.2121(3) 0.58615(15) 0.09022(16) 0.0273(6) Uani 1 1 d . . . . .
H15C H 0.281770 0.614112 0.088034 0.033 Uiso 1 1 calc R . . . .
C16C C 0.2236(2) 0.51115(15) 0.07573(15) 0.0249(6) Uani 1 1 d . . . . .
C17C C 0.3374(3) 0.47555(16) 0.05519(18) 0.0327(7) Uani 1 1 d . . . . .
H17C H 0.407661 0.504079 0.049782 0.039 Uiso 1 1 calc R . . . .
C18C C 0.3470(3) 0.40267(16) 0.04341(18) 0.0328(7) Uani 1 1 d . . . . .
H18C H 0.423584 0.381442 0.028773 0.039 Uiso 1 1 calc R . . . .
C19C C 0.2436(2) 0.35657(15) 0.05259(16) 0.0260(6) Uani 1 1 d . . . . .
C20C C 0.1298(2) 0.39146(14) 0.06969(14) 0.0222(5) Uani 1 1 d . . . . .
C21C C 0.1197(2) 0.46864(14) 0.08068(14) 0.0212(5) Uani 1 1 d . . . . .
C22C C 0.1853(2) 0.74167(15) 0.13815(15) 0.0268(6) Uani 1 1 d . . . . .
H22C H 0.261587 0.721755 0.146131 0.032 Uiso 1 1 calc R . . . .
C23C C 0.1428(3) 0.81764(16) 0.14201(16) 0.0308(6) Uani 1 1 d . . . . .
H23C H 0.186014 0.857316 0.152760 0.037 Uiso 1 1 calc R . . . .
C24C C 0.0249(3) 0.82388(16) 0.12704(15) 0.0297(6) Uani 1 1 d . . . . .
H24C H -0.024405 0.868594 0.125867 0.036 Uiso 1 1 calc R . . . .
C25C C -0.0069(3) 0.75217(15) 0.11412(15) 0.0268(6) Uani 1 1 d . . . . .
H25C H -0.081426 0.740327 0.103332 0.032 Uiso 1 1 calc R . . . .
C26C C 0.0933(2) 0.70035(15) 0.12017(14) 0.0239(6) Uani 1 1 d . . . . .
O1D O 0.4779(4) 0.6304(2) 0.1177(2) 0.0517(11) Uani 0.633(6) 1 d D U P A 1
O1E O 0.5236(10) 0.6509(6) 0.1425(6) 0.0857(19) Uani 0.367(6) 1 d D U P A 2
C1D C 0.5249(6) 0.6951(4) 0.1423(4) 0.0538(14) Uani 0.633(6) 1 d D U P A 1
H1DA H 0.476360 0.707327 0.188781 0.065 Uiso 0.633(6) 1 calc R . P A 1
H1DB H 0.535120 0.741759 0.102587 0.065 Uiso 0.633(6) 1 calc R . P A 1
C2D C 0.6562(8) 0.6511(5) 0.1568(5) 0.0727(18) Uani 0.633(6) 1 d D U P A 1
H2DA H 0.709104 0.649247 0.108365 0.087 Uiso 0.633(6) 1 calc R . P A 1
H2DB H 0.697009 0.678932 0.186486 0.087 Uiso 0.633(6) 1 calc R . P A 1
C3D C 0.6292(8) 0.5810(6) 0.1939(5) 0.0795(17) Uani 0.633(6) 1 d D U P A 1
H3DA H 0.606192 0.580627 0.248345 0.095 Uiso 0.633(6) 1 calc R . P A 1
H3DB H 0.697781 0.545393 0.186018 0.095 Uiso 0.633(6) 1 calc R . P A 1
C4D C 0.5329(8) 0.5595(4) 0.1645(4) 0.0631(16) Uani 0.633(6) 1 d D U P A 1
H4DA H 0.471300 0.535295 0.206189 0.076 Uiso 0.633(6) 1 calc R . P A 1
H4DB H 0.560629 0.521342 0.132341 0.076 Uiso 0.633(6) 1 calc R . P A 1
C1E C 0.6308(13) 0.6780(7) 0.1691(9) 0.065(2) Uani 0.367(6) 1 d D U P A 2
H1EA H 0.607503 0.713158 0.204950 0.078 Uiso 0.367(6) 1 calc R . P A 2
H1EB H 0.691256 0.702459 0.126766 0.078 Uiso 0.367(6) 1 calc R . P A 2
C2E C 0.6768(12) 0.5909(7) 0.2111(8) 0.068(2) Uani 0.367(6) 1 d D U P A 2
H2EA H 0.759568 0.580061 0.188269 0.082 Uiso 0.367(6) 1 calc R . P A 2
H2EB H 0.673981 0.589730 0.265233 0.082 Uiso 0.367(6) 1 calc R . P A 2
C3E C 0.5991(11) 0.5355(6) 0.2007(7) 0.063(2) Uani 0.367(6) 1 d D U P A 2
H3EA H 0.583331 0.496104 0.247096 0.075 Uiso 0.367(6) 1 calc R . P A 2
H3EB H 0.638557 0.509752 0.159616 0.075 Uiso 0.367(6) 1 calc R . P A 2
C4E C 0.4787(11) 0.5714(7) 0.1817(7) 0.063(2) Uani 0.367(6) 1 d D U P A 2
H4EA H 0.445993 0.544332 0.147788 0.076 Uiso 0.367(6) 1 calc R . P A 2
H4EB H 0.418790 0.573307 0.227267 0.076 Uiso 0.367(6) 1 calc R . P A 2
O1F O 0.2140(7) 0.1038(3) 0.5374(3) 0.0845(18) Uani 0.675(8) 1 d D U P B 1
O1G O 0.2661(11) 0.0955(6) 0.5677(7) 0.069(2) Uani 0.325(8) 1 d D U P B 2
C1F C 0.2054(5) 0.1497(3) 0.4587(4) 0.0453(14) Uani 0.675(8) 1 d D U P B 1
H1FA H 0.122518 0.167042 0.455228 0.054 Uiso 0.675(8) 1 calc R . P B 1
H1FB H 0.233979 0.118719 0.419647 0.054 Uiso 0.675(8) 1 calc R . P B 1
C2F C 0.2878(9) 0.2192(4) 0.4505(6) 0.0500(16) Uani 0.675(8) 1 d D U P B 1
H2FB H 0.312242 0.243367 0.397222 0.060 Uiso 0.675(8) 1 calc R . P B 1
H2FA H 0.248081 0.258236 0.478640 0.060 Uiso 0.675(8) 1 calc R . P B 1
C3F C 0.3941(10) 0.1822(12) 0.4844(8) 0.0497(17) Uani 0.675(8) 1 d D U P B 1
H3FA H 0.450680 0.159721 0.446777 0.060 Uiso 0.675(8) 1 calc R . P B 1
H3FB H 0.436196 0.220604 0.502135 0.060 Uiso 0.675(8) 1 calc R . P B 1
C4F C 0.3437(7) 0.1203(5) 0.5493(4) 0.0709(17) Uani 0.675(8) 1 d D U P B 1
H4FA H 0.340192 0.137843 0.597422 0.085 Uiso 0.675(8) 1 calc R . P B 1
H4FB H 0.393986 0.073285 0.549955 0.085 Uiso 0.675(8) 1 calc R . P B 1
C1G C 0.1915(13) 0.1413(9) 0.5049(11) 0.071(3) Uani 0.325(8) 1 d D U P B 2
H1GA H 0.166971 0.105923 0.475181 0.085 Uiso 0.325(8) 1 calc R . P B 2
H1GB H 0.119665 0.166544 0.528831 0.085 Uiso 0.325(8) 1 calc R . P B 2
C2G C 0.280(2) 0.2022(12) 0.4542(14) 0.057(3) Uani 0.325(8) 1 d D U P B 2
H2GB H 0.289864 0.196300 0.401159 0.069 Uiso 0.325(8) 1 calc R . P B 2
H2GA H 0.249309 0.254688 0.457915 0.069 Uiso 0.325(8) 1 calc R . P B 2
C3G C 0.398(2) 0.188(3) 0.4824(15) 0.053(3) Uani 0.325(8) 1 d D U P B 2
H3GA H 0.448975 0.152046 0.455727 0.064 Uiso 0.325(8) 1 calc R . P B 2
H3GB H 0.440505 0.236812 0.475607 0.064 Uiso 0.325(8) 1 calc R . P B 2
C4G C 0.3622(13) 0.1541(9) 0.5645(7) 0.059(2) Uani 0.325(8) 1 d D U P B 2
H4GA H 0.330078 0.194332 0.593333 0.071 Uiso 0.325(8) 1 calc R . P B 2
H4GB H 0.431285 0.128684 0.585210 0.071 Uiso 0.325(8) 1 calc R . P B 2
O1H O 0.5635(11) 0.2208(8) 0.0231(7) 0.056(2) Uani 0.284(6) 1 d D U P C 1
O1I O 0.5465(4) 0.1829(3) 0.0251(3) 0.0577(12) Uani 0.716(6) 1 d D U P C 2
C1H C 0.6211(16) 0.2503(9) 0.0732(10) 0.049(3) Uani 0.284(6) 1 d D U P C 1
H1HA H 0.561639 0.265309 0.114177 0.059 Uiso 0.284(6) 1 calc R . P C 1
H1HB H 0.667298 0.296210 0.046424 0.059 Uiso 0.284(6) 1 calc R . P C 1
C2H C 0.7038(14) 0.1877(9) 0.1051(8) 0.051(2) Uani 0.284(6) 1 d D U P C 1
H2HA H 0.779651 0.209216 0.109968 0.061 Uiso 0.284(6) 1 calc R . P C 1
H2HB H 0.665897 0.159258 0.154636 0.061 Uiso 0.284(6) 1 calc R . P C 1
C3H C 0.7230(12) 0.1372(9) 0.0473(9) 0.058(2) Uani 0.284(6) 1 d D U P C 1
H3HA H 0.792094 0.154790 0.007906 0.070 Uiso 0.284(6) 1 calc R . P C 1
H3HB H 0.737990 0.083480 0.070813 0.070 Uiso 0.284(6) 1 calc R . P C 1
C4H C 0.6141(11) 0.1429(8) 0.0150(8) 0.045(2) Uani 0.284(6) 1 d D U P C 1
H4HA H 0.557700 0.102374 0.042556 0.054 Uiso 0.284(6) 1 calc R . P C 1
H4HB H 0.632246 0.138152 -0.038467 0.054 Uiso 0.284(6) 1 calc R . P C 1
C1I C 0.5974(5) 0.2421(3) 0.0515(4) 0.0458(14) Uani 0.716(6) 1 d D U P C 2
H1IA H 0.544264 0.255640 0.095855 0.055 Uiso 0.716(6) 1 calc R . P C 2
H1IB H 0.610204 0.288621 0.011829 0.055 Uiso 0.716(6) 1 calc R . P C 2
C2I C 0.7167(4) 0.2095(3) 0.0723(3) 0.0381(11) Uani 0.716(6) 1 d D U P C 2
H2IA H 0.733854 0.227693 0.116726 0.046 Uiso 0.716(6) 1 calc R . P C 2
H2IB H 0.783213 0.223182 0.029976 0.046 Uiso 0.716(6) 1 calc R . P C 2
C3I C 0.6933(4) 0.1198(3) 0.0903(3) 0.0457(12) Uani 0.716(6) 1 d D U P C 2
H3IA H 0.758811 0.092080 0.063017 0.055 Uiso 0.716(6) 1 calc R . P C 2
H3IB H 0.686581 0.099398 0.144767 0.055 Uiso 0.716(6) 1 calc R . P C 2
C4I C 0.5822(5) 0.1114(3) 0.0653(4) 0.0648(15) Uani 0.716(6) 1 d D U P C 2
H4IA H 0.592384 0.072604 0.032533 0.078 Uiso 0.716(6) 1 calc R . P C 2
H4IB H 0.519909 0.093370 0.109139 0.078 Uiso 0.716(6) 1 calc R . P C 2
O1K O 0.2268(2) -0.11326(14) 0.38305(13) 0.0546(6) Uani 1 1 d . U . . .
C3J C 0.2942(4) -0.0809(8) 0.4846(5) 0.0651(18) Uani 0.85(3) 1 d D U P D 1
H3JA H 0.320204 -0.027172 0.467007 0.078 Uiso 0.85(3) 1 calc R . P D 1
H3JB H 0.330836 -0.104170 0.528643 0.078 Uiso 0.85(3) 1 calc R . P D 1
C1K C 0.1313(4) -0.0758(2) 0.4253(2) 0.0567(10) Uani 1 1 d . U . . .
H1KA H 0.054232 -0.099061 0.425674 0.068 Uiso 1 1 calc R . . . .
H1KB H 0.127475 -0.020506 0.403125 0.068 Uiso 1 1 calc R . . . .
C2K C 0.1576(4) -0.0863(3) 0.5024(2) 0.0712(12) Uani 1 1 d D U . . .
H2KA H 0.131285 -0.136842 0.532529 0.085 Uiso 0.85(3) 1 calc R . P D 1
H2KB H 0.120901 -0.045079 0.528666 0.085 Uiso 0.85(3) 1 calc R . P D 1
H2KC H 0.105562 -0.126084 0.536173 0.085 Uiso 0.15(3) 1 calc R . P D 2
H2KD H 0.142422 -0.037676 0.521472 0.085 Uiso 0.15(3) 1 calc R . P D 2
C3K C 0.290(2) -0.111(4) 0.5005(16) 0.062(4) Uani 0.15(3) 1 d D U P D 2
H3KA H 0.337970 -0.069377 0.508343 0.074 Uiso 0.15(3) 1 calc R . P D 2
H3KB H 0.298637 -0.157560 0.538615 0.074 Uiso 0.15(3) 1 calc R . P D 2
C4K C 0.3226(4) -0.1266(2) 0.4234(2) 0.0522(9) Uani 1 1 d D U . . .
H4KA H 0.398306 -0.109618 0.390211 0.063 Uiso 0.85(3) 1 calc R . P D 1
H4KB H 0.329894 -0.181833 0.444760 0.063 Uiso 0.85(3) 1 calc R . P D 1
H4KC H 0.389673 -0.093446 0.396107 0.063 Uiso 0.15(3) 1 calc R . P D 2
H4KD H 0.349839 -0.180632 0.425993 0.063 Uiso 0.15(3) 1 calc R . P D 2
O1L O 0.5242(11) -0.1186(9) 0.2529(7) 0.072(2) Uani 0.408(10) 1 d D U P E 1
O1M O 0.5604(7) -0.1231(5) 0.2658(4) 0.0595(16) Uani 0.592(10) 1 d D U P E 2
C1L C 0.6544(12) -0.1292(10) 0.2306(7) 0.065(2) Uani 0.408(10) 1 d D U P E 1
H1LA H 0.679815 -0.179354 0.257400 0.078 Uiso 0.408(10) 1 calc R . P E 1
H1LB H 0.696662 -0.088468 0.244930 0.078 Uiso 0.408(10) 1 calc R . P E 1
C2L C 0.6865(11) -0.1259(10) 0.1479(7) 0.077(3) Uani 0.408(10) 1 d D U P E 1
H2LB H 0.722073 -0.175134 0.136650 0.092 Uiso 0.408(10) 1 calc R . P E 1
H2LA H 0.743135 -0.084135 0.124338 0.092 Uiso 0.408(10) 1 calc R . P E 1
C3L C 0.5655(13) -0.1098(10) 0.1206(7) 0.080(2) Uani 0.408(10) 1 d D U P E 1
H3LB H 0.567457 -0.060441 0.084706 0.096 Uiso 0.408(10) 1 calc R . P E 1
H3LA H 0.547891 -0.151144 0.095129 0.096 Uiso 0.408(10) 1 calc R . P E 1
C4L C 0.4701(11) -0.1067(10) 0.1903(9) 0.072(2) Uani 0.408(10) 1 d D U P E 1
H4LB H 0.429060 -0.056036 0.184905 0.086 Uiso 0.408(10) 1 calc R . P E 1
H4LA H 0.410175 -0.146698 0.195648 0.086 Uiso 0.408(10) 1 calc R . P E 1
C1M C 0.6762(8) -0.1059(7) 0.2143(5) 0.064(2) Uani 0.592(10) 1 d D U P E 2
H1MA H 0.707841 -0.057171 0.220785 0.077 Uiso 0.592(10) 1 calc R . P E 2
H1MB H 0.734923 -0.147415 0.225741 0.077 Uiso 0.592(10) 1 calc R . P E 2
C2M C 0.6564(8) -0.0997(7) 0.1384(5) 0.074(2) Uani 0.592(10) 1 d D U P E 2
H2MB H 0.681324 -0.147434 0.119277 0.089 Uiso 0.592(10) 1 calc R . P E 2
H2MA H 0.700277 -0.056062 0.104716 0.089 Uiso 0.592(10) 1 calc R . P E 2
C3M C 0.5183(10) -0.0861(6) 0.1451(6) 0.084(2) Uani 0.592(10) 1 d D U P E 2
H3MB H 0.496968 -0.031140 0.142694 0.101 Uiso 0.592(10) 1 calc R . P E 2
H3MA H 0.487462 -0.104957 0.105097 0.101 Uiso 0.592(10) 1 calc R . P E 2
C4M C 0.4717(7) -0.1330(6) 0.2218(6) 0.0601(18) Uani 0.592(10) 1 d D U P E 2
H4MB H 0.392999 -0.113406 0.243038 0.072 Uiso 0.592(10) 1 calc R . P E 2
H4MA H 0.464813 -0.187728 0.219144 0.072 Uiso 0.592(10) 1 calc R . P E 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
Fe1A C1A 2.049(3) . ?
Fe1A C2A 2.047(3) . ?
Fe1A C3A 2.046(3) . ?
Fe1A C4A 2.046(3) . ?
Fe1A C5A 2.057(3) . ?
Fe1A C22C 2.047(3) . ?
Fe1A C23C 2.038(3) . ?
Fe1A C24C 2.040(3) . ?
Fe1A C25C 2.048(3) . ?
Fe1A C26C 2.068(3) . ?
Fe1B C22A 2.057(3) . ?
Fe1B C23A 2.056(3) . ?
Fe1B C24A 2.046(3) . ?
Fe1B C25A 2.042(3) . ?
Fe1B C26A 2.065(3) . ?
Fe1B C1B 2.041(3) . ?
Fe1B C2B 2.049(3) . ?
Fe1B C3B 2.057(3) . ?
Fe1B C4B 2.048(3) . ?
Fe1B C5B 2.068(2) . ?
Fe1C C22B 2.049(3) . ?
Fe1C C23B 2.054(3) . ?
Fe1C C24B 2.048(3) . ?
Fe1C C25B 2.030(3) . ?
Fe1C C26B 2.041(3) . ?
Fe1C C1C 2.046(3) . ?
Fe1C C2C 2.047(3) . ?
Fe1C C3C 2.043(3) . ?
Fe1C C4C 2.037(3) . ?
Fe1C C5C 2.055(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.422(4) . ?
C1A C5A 1.430(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.424(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.427(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.431(4) . ?
C5A C7A 1.481(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.394(4) . ?
C6A C19A 1.397(4) . ?
C7A C8A 1.404(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.401(4) . ?
C9A C10A 1.444(4) . ?
C9A C20A 1.418(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.349(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.438(4) . ?
C12A C13A 1.396(4) . ?
C12A C21A 1.424(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.390(4) . ?
C14A C15A 1.400(4) . ?
C14A C26A 1.474(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.393(4) . ?
C16A C17A 1.438(4) . ?
C16A C21A 1.416(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.348(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.434(4) . ?
C19A C20A 1.418(3) . ?
C20A C21A 1.423(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.423(4) . ?
C22A C26A 1.434(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.414(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.420(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.434(4) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.419(4) . ?
C1B C5B 1.435(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.418(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.415(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.436(4) . ?
C5B C7B 1.475(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.397(4) . ?
C6B C19B 1.399(3) . ?
C7B C8B 1.399(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.398(4) . ?
C9B C10B 1.434(4) . ?
C9B C20B 1.425(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.355(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.438(4) . ?
C12B C13B 1.408(4) . ?
C12B C21B 1.416(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.393(4) . ?
C14B C15B 1.401(4) . ?
C14B C26B 1.476(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.398(3) . ?
C16B C17B 1.442(4) . ?
C16B C21B 1.424(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.350(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.445(4) . ?
C19B C20B 1.418(4) . ?
C20B C21B 1.425(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.425(4) . ?
C22B C26B 1.436(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.420(4) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.419(4) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.433(4) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.421(4) . ?
C1C C5C 1.432(4) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.420(4) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.421(4) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.434(4) . ?
C5C C7C 1.477(4) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.402(4) . ?
C6C C19C 1.401(4) . ?
C7C C8C 1.399(4) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.396(4) . ?
C9C C10C 1.435(4) . ?
C9C C20C 1.427(4) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.349(4) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.436(4) . ?
C12C C13C 1.400(4) . ?
C12C C21C 1.420(4) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.403(4) . ?
C14C C15C 1.391(4) . ?
C14C C26C 1.475(4) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.404(4) . ?
C16C C17C 1.439(4) . ?
C16C C21C 1.418(4) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.350(4) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.438(4) . ?
C19C C20C 1.422(4) . ?
C20C C21C 1.420(4) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.422(4) . ?
C22C C26C 1.431(4) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.418(4) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.416(4) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.439(4) . ?
O1D C1D 1.472(7) . ?
O1D C4D 1.556(8) . ?
O1E C1E 1.529(15) . ?
O1E C4E 1.524(12) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.698(11) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.323(12) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.408(10) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C2E 1.695(16) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2E C3E 1.418(14) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.556(14) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
O1F C1F 1.539(7) . ?
O1F C4F 1.585(9) . ?
O1G C1G 1.629(14) . ?
O1G C4G 1.535(13) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C2F 1.557(8) . ?
C2F H2FB 0.9900 . ?
C2F H2FA 0.9900 . ?
C2F C3F 1.527(9) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.509(10) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C2G 1.562(16) . ?
C2G H2GB 0.9900 . ?
C2G H2GA 0.9900 . ?
C2G C3G 1.521(14) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.507(18) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
O1H C1H 1.415(13) . ?
O1H C4H 1.496(14) . ?
O1I C1I 1.429(7) . ?
O1I C4I 1.423(7) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1H C2H 1.522(15) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C2H C3H 1.501(14) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.463(13) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1I C2I 1.538(7) . ?
C2I H2IA 0.9900 . ?
C2I H2IB 0.9900 . ?
C2I C3I 1.590(7) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C3I C4I 1.450(7) . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
O1K C1K 1.437(5) . ?
O1K C4K 1.417(4) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C3J C2K 1.540(7) . ?
C3J C4K 1.494(6) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1K C2K 1.480(5) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C2K H2KC 0.9900 . ?
C2K H2KD 0.9900 . ?
C2K C3K 1.549(18) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C3K C4K 1.480(18) . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
C4K H4KC 0.9900 . ?
C4K H4KD 0.9900 . ?
O1L C1L 1.483(12) . ?
O1L C4L 1.383(13) . ?
O1M C1M 1.491(9) . ?
O1M C4M 1.443(9) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C1L C2L 1.493(13) . ?
C2L H2LB 0.9900 . ?
C2L H2LA 0.9900 . ?
C2L C3L 1.550(13) . ?
C3L H3LB 0.9900 . ?
C3L H3LA 0.9900 . ?
C3L C4L 1.538(13) . ?
C4L H4LB 0.9900 . ?
C4L H4LA 0.9900 . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?
C1M C2M 1.440(10) . ?
C2M H2MB 0.9900 . ?
C2M H2MA 0.9900 . ?
C2M C3M 1.570(11) . ?
C3M H3MB 0.9900 . ?
C3M H3MA 0.9900 . ?
C3M C4M 1.516(10) . ?
C4M H4MB 0.9900 . ?
C4M H4MA 0.9900 . ?

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
C1A Fe1A C5A 40.76(11) . . ?
C1A Fe1A C26C 156.90(11) . . ?
C2A Fe1A C1A 40.61(11) . . ?
C2A Fe1A C5A 68.51(11) . . ?
C2A Fe1A C25C 124.04(11) . . ?
C2A Fe1A C26C 161.27(11) . . ?
C3A Fe1A C1A 68.50(12) . . ?
C3A Fe1A C2A 40.72(12) . . ?
C3A Fe1A C5A 68.62(11) . . ?
C3A Fe1A C22C 161.58(11) . . ?
C3A Fe1A C25C 107.40(12) . . ?
C3A Fe1A C26C 124.63(11) . . ?
C4A Fe1A C1A 68.61(11) . . ?
C4A Fe1A C2A 68.59(12) . . ?
C4A Fe1A C3A 40.81(11) . . ?
C4A Fe1A C5A 40.82(10) . . ?
C4A Fe1A C22C 124.71(11) . . ?
C4A Fe1A C25C 121.51(11) . . ?
C4A Fe1A C26C 107.79(11) . . ?
C5A Fe1A C26C 121.58(11) . . ?
C22C Fe1A C1A 121.28(11) . . ?
C22C Fe1A C2A 156.41(11) . . ?
C22C Fe1A C5A 107.68(11) . . ?
C22C Fe1A C25C 68.61(11) . . ?
C22C Fe1A C26C 40.71(10) . . ?
C23C Fe1A C1A 107.19(12) . . ?
C23C Fe1A C2A 120.81(12) . . ?
C23C Fe1A C3A 156.24(12) . . ?
C23C Fe1A C4A 161.41(11) . . ?
C23C Fe1A C5A 124.32(11) . . ?
C23C Fe1A C22C 40.74(11) . . ?
C23C Fe1A C24C 40.69(12) . . ?
C23C Fe1A C25C 68.49(11) . . ?
C23C Fe1A C26C 68.55(11) . . ?
C24C Fe1A C1A 124.01(11) . . ?
C24C Fe1A C2A 107.13(12) . . ?
C24C Fe1A C3A 120.99(12) . . ?
C24C Fe1A C4A 156.65(11) . . ?
C24C Fe1A C5A 160.96(11) . . ?
C24C Fe1A C22C 68.46(12) . . ?
C24C Fe1A C25C 40.54(11) . . ?
C24C Fe1A C26C 68.48(11) . . ?
C25C Fe1A C1A 160.61(11) . . ?
C25C Fe1A C5A 157.20(11) . . ?
C25C Fe1A C26C 40.93(10) . . ?
C22A Fe1B C26A 40.73(10) . . ?
C22A Fe1B C3B 109.44(11) . . ?
C22A Fe1B C5B 149.79(10) . . ?
C23A Fe1B C22A 40.47(10) . . ?
C23A Fe1B C26A 68.33(10) . . ?
C23A Fe1B C3B 117.53(11) . . ?
C23A Fe1B C5B 168.28(11) . . ?
C24A Fe1B C22A 68.15(11) . . ?
C24A Fe1B C23A 40.32(11) . . ?
C24A Fe1B C26A 68.52(11) . . ?
C24A Fe1B C2B 116.43(11) . . ?
C24A Fe1B C3B 149.32(11) . . ?
C24A Fe1B C4B 168.90(11) . . ?
C24A Fe1B C5B 129.73(11) . . ?
C25A Fe1B C22A 68.41(11) . . ?
C25A Fe1B C23A 68.14(11) . . ?
C25A Fe1B C24A 40.65(11) . . ?
C25A Fe1B C26A 40.86(10) . . ?
C25A Fe1B C2B 148.80(11) . . ?
C25A Fe1B C3B 169.32(11) . . ?
C25A Fe1B C4B 130.47(11) . . ?
C25A Fe1B C5B 108.02(11) . . ?
C26A Fe1B C5B 116.59(10) . . ?
C1B Fe1B C22A 168.59(10) . . ?
C1B Fe1B C23A 129.73(11) . . ?
C1B Fe1B C24A 107.80(11) . . ?
C1B Fe1B C25A 116.03(11) . . ?
C1B Fe1B C26A 149.10(10) . . ?
C1B Fe1B C2B 40.61(10) . . ?
C1B Fe1B C3B 68.21(11) . . ?
C1B Fe1B C4B 68.56(11) . . ?
C1B Fe1B C5B 40.86(10) . . ?
C2B Fe1B C22A 130.51(11) . . ?
C2B Fe1B C23A 108.73(11) . . ?
C2B Fe1B C26A 169.28(11) . . ?
C2B Fe1B C3B 40.42(11) . . ?
C2B Fe1B C5B 68.42(10) . . ?
C3B Fe1B C26A 130.82(11) . . ?
C3B Fe1B C5B 68.23(10) . . ?
C4B Fe1B C22A 117.43(11) . . ?
C4B Fe1B C23A 149.89(11) . . ?
C4B Fe1B C26A 108.85(11) . . ?
C4B Fe1B C2B 68.16(11) . . ?
C4B Fe1B C3B 40.33(10) . . ?
C4B Fe1B C5B 40.82(10) . . ?
C22B Fe1C C23B 40.65(10) . . ?
C22B Fe1C C5C 153.82(10) . . ?
C23B Fe1C C5C 162.53(11) . . ?
C24B Fe1C C22B 68.57(11) . . ?
C24B Fe1C C23B 40.51(11) . . ?
C24B Fe1C C5C 124.12(11) . . ?
C25B Fe1C C22B 68.90(11) . . ?
C25B Fe1C C23B 68.42(11) . . ?
C25B Fe1C C24B 40.73(10) . . ?
C25B Fe1C C26B 41.22(10) . . ?
C25B Fe1C C1C 123.44(11) . . ?
C25B Fe1C C2C 161.43(11) . . ?
C25B Fe1C C3C 155.16(11) . . ?
C25B Fe1C C4C 118.91(11) . . ?
C25B Fe1C C5C 104.88(11) . . ?
C26B Fe1C C22B 41.11(10) . . ?
C26B Fe1C C23B 68.81(10) . . ?
C26B Fe1C C24B 69.01(10) . . ?
C26B Fe1C C1C 105.58(11) . . ?
C26B Fe1C C2C 124.84(11) . . ?
C26B Fe1C C3C 163.24(11) . . ?
C26B Fe1C C5C 117.51(10) . . ?
C1C Fe1C C22B 120.06(11) . . ?
C1C Fe1C C23B 156.22(11) . . ?
C1C Fe1C C24B 161.02(11) . . ?
C1C Fe1C C2C 40.62(10) . . ?
C1C Fe1C C5C 40.88(10) . . ?
C2C Fe1C C22B 108.62(11) . . ?
C2C Fe1C C23B 122.50(11) . . ?
C2C Fe1C C24B 157.05(11) . . ?
C2C Fe1C C5C 68.81(11) . . ?
C3C Fe1C C22B 127.14(11) . . ?
C3C Fe1C C23B 110.00(11) . . ?
C3C Fe1C C24B 121.71(11) . . ?
C3C Fe1C C1C 68.41(11) . . ?
C3C Fe1C C2C 40.64(11) . . ?
C3C Fe1C C5C 68.90(11) . . ?
C4C Fe1C C22B 164.28(10) . . ?
C4C Fe1C C23B 126.78(11) . . ?
C4C Fe1C C24B 107.66(11) . . ?
C4C Fe1C C26B 153.36(11) . . ?
C4C Fe1C C1C 68.57(11) . . ?
C4C Fe1C C2C 68.53(11) . . ?
C4C Fe1C C3C 40.76(10) . . ?
C4C Fe1C C5C 41.04(10) . . ?
Fe1A C1A H1A 126.2 . . ?
C2A C1A Fe1A 69.61(15) . . ?
C2A C1A H1A 125.9 . . ?
C2A C1A C5A 108.2(2) . . ?
C5A C1A Fe1A 69.91(15) . . ?
C5A C1A H1A 125.9 . . ?
Fe1A C2A H2A 126.3 . . ?
C1A C2A Fe1A 69.78(15) . . ?
C1A C2A H2A 125.9 . . ?
C1A C2A C3A 108.2(2) . . ?
C3A C2A Fe1A 69.61(16) . . ?
C3A C2A H2A 125.9 . . ?
Fe1A C3A H3A 126.3 . . ?
C2A C3A Fe1A 69.67(16) . . ?
C2A C3A H3A 126.0 . . ?
C2A C3A C4A 108.0(2) . . ?
C4A C3A Fe1A 69.59(15) . . ?
C4A C3A H3A 126.0 . . ?
Fe1A C4A H4A 126.0 . . ?
C3A C4A Fe1A 69.60(16) . . ?
C3A C4A H4A 126.0 . . ?
C3A C4A C5A 108.1(2) . . ?
C5A C4A Fe1A 70.00(15) . . ?
C5A C4A H4A 126.0 . . ?
C1A C5A Fe1A 69.33(15) . . ?
C1A C5A C4A 107.6(2) . . ?
C1A C5A C7A 126.4(2) . . ?
C4A C5A Fe1A 69.18(15) . . ?
C4A C5A C7A 125.9(2) . . ?
C7A C5A Fe1A 129.79(19) . . ?
C7A C6A H6A 118.8 . . ?
C7A C6A C19A 122.3(2) . . ?
C19A C6A H6A 118.8 . . ?
C6A C7A C5A 119.7(2) . . ?
C6A C7A C8A 118.4(2) . . ?
C8A C7A C5A 121.8(2) . . ?
C7A C8A H8A 119.4 . . ?
C9A C8A C7A 121.3(2) . . ?
C9A C8A H8A 119.4 . . ?
C8A C9A C10A 122.8(2) . . ?
C8A C9A C20A 119.5(2) . . ?
C20A C9A C10A 117.7(2) . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A C9A 121.3(2) . . ?
C11A C10A H10A 119.3 . . ?
C10A C11A H11A 118.9 . . ?
C10A C11A C12A 122.2(2) . . ?
C12A C11A H11A 118.9 . . ?
C13A C12A C11A 123.3(2) . . ?
C13A C12A C21A 119.0(2) . . ?
C21A C12A C11A 117.7(2) . . ?
C12A C13A H13A 119.0 . . ?
C14A C13A C12A 122.0(2) . . ?
C14A C13A H13A 119.0 . . ?
C13A C14A C15A 118.6(2) . . ?
C13A C14A C26A 122.0(2) . . ?
C15A C14A C26A 119.4(2) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A C14A 121.6(2) . . ?
C16A C15A H15A 119.2 . . ?
C15A C16A C17A 121.9(2) . . ?
C15A C16A C21A 119.5(2) . . ?
C21A C16A C17A 118.6(2) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A C16A 121.0(2) . . ?
C18A C17A H17A 119.5 . . ?
C17A C18A H18A 119.2 . . ?
C17A C18A C19A 121.6(2) . . ?
C19A C18A H18A 119.2 . . ?
C6A C19A C18A 122.3(2) . . ?
C6A C19A C20A 118.9(2) . . ?
C20A C19A C18A 118.9(2) . . ?
C9A C20A C21A 120.8(2) . . ?
C19A C20A C9A 119.6(2) . . ?
C19A C20A C21A 119.5(2) . . ?
C16A C21A C12A 119.3(2) . . ?
C16A C21A C20A 120.5(2) . . ?
C20A C21A C12A 120.2(2) . . ?
Fe1B C22A H22A 126.0 . . ?
C23A C22A Fe1B 69.73(15) . . ?
C23A C22A H22A 125.9 . . ?
C23A C22A C26A 108.2(2) . . ?
C26A C22A Fe1B 69.93(14) . . ?
C26A C22A H22A 125.9 . . ?
Fe1B C23A H23A 126.4 . . ?
C22A C23A Fe1B 69.80(14) . . ?
C22A C23A H23A 125.9 . . ?
C24A C23A Fe1B 69.47(15) . . ?
C24A C23A C22A 108.3(2) . . ?
C24A C23A H23A 125.9 . . ?
Fe1B C24A H24A 126.0 . . ?
C23A C24A Fe1B 70.20(15) . . ?
C23A C24A H24A 125.9 . . ?
C23A C24A C25A 108.2(2) . . ?
C25A C24A Fe1B 69.51(15) . . ?
C25A C24A H24A 125.9 . . ?
Fe1B C25A H25A 125.5 . . ?
C24A C25A Fe1B 69.85(15) . . ?
C24A C25A H25A 125.8 . . ?
C24A C25A C26A 108.4(2) . . ?
C26A C25A Fe1B 70.43(15) . . ?
C26A C25A H25A 125.8 . . ?
C14A C26A Fe1B 127.01(18) . . ?
C22A C26A Fe1B 69.34(14) . . ?
C22A C26A C14A 126.8(2) . . ?
C25A C26A Fe1B 68.71(14) . . ?
C25A C26A C14A 126.3(2) . . ?
C25A C26A C22A 106.9(2) . . ?
Fe1B C1B H1B 125.2 . . ?
C2B C1B Fe1B 69.97(15) . . ?
C2B C1B H1B 125.8 . . ?
C2B C1B C5B 108.4(2) . . ?
C5B C1B Fe1B 70.56(15) . . ?
C5B C1B H1B 125.8 . . ?
Fe1B C2B H2B 126.1 . . ?
C1B C2B Fe1B 69.43(15) . . ?
C1B C2B H2B 125.9 . . ?
C3B C2B Fe1B 70.10(15) . . ?
C3B C2B C1B 108.2(2) . . ?
C3B C2B H2B 125.9 . . ?
Fe1B C3B H3B 126.7 . . ?
C2B C3B Fe1B 69.48(16) . . ?
C2B C3B H3B 125.9 . . ?
C4B C3B Fe1B 69.51(15) . . ?
C4B C3B C2B 108.2(2) . . ?
C4B C3B H3B 125.9 . . ?
Fe1B C4B H4B 125.3 . . ?
C3B C4B Fe1B 70.17(15) . . ?
C3B C4B H4B 125.8 . . ?
C3B C4B C5B 108.5(2) . . ?
C5B C4B Fe1B 70.33(14) . . ?
C5B C4B H4B 125.8 . . ?
C1B C5B Fe1B 68.57(14) . . ?
C1B C5B C4B 106.7(2) . . ?
C1B C5B C7B 126.9(2) . . ?
C4B C5B Fe1B 68.84(14) . . ?
C4B C5B C7B 126.2(2) . . ?
C7B C5B Fe1B 130.97(19) . . ?
C7B C6B H6B 119.2 . . ?
C7B C6B C19B 121.6(2) . . ?
C19B C6B H6B 119.2 . . ?
C6B C7B C5B 120.8(2) . . ?
C6B C7B C8B 118.4(2) . . ?
C8B C7B C5B 120.7(2) . . ?
C7B C8B H8B 118.9 . . ?
C9B C8B C7B 122.1(2) . . ?
C9B C8B H8B 118.9 . . ?
C8B C9B C10B 123.0(2) . . ?
C8B C9B C20B 118.8(2) . . ?
C20B C9B C10B 118.2(2) . . ?
C9B C10B H10B 119.2 . . ?
C11B C10B C9B 121.7(2) . . ?
C11B C10B H10B 119.2 . . ?
C10B C11B H11B 119.4 . . ?
C10B C11B C12B 121.3(3) . . ?
C12B C11B H11B 119.4 . . ?
C13B C12B C11B 122.4(2) . . ?
C13B C12B C21B 119.2(2) . . ?
C21B C12B C11B 118.4(2) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B C12B 121.3(2) . . ?
C14B C13B H13B 119.3 . . ?
C13B C14B C15B 119.1(2) . . ?
C13B C14B C26B 120.6(2) . . ?
C15B C14B C26B 120.2(2) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B C14B 121.4(2) . . ?
C16B C15B H15B 119.3 . . ?
C15B C16B C17B 122.3(2) . . ?
C15B C16B C21B 119.2(2) . . ?
C21B C16B C17B 118.5(2) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B C16B 121.3(2) . . ?
C18B C17B H17B 119.3 . . ?
C17B C18B H18B 119.3 . . ?
C17B C18B C19B 121.5(2) . . ?
C19B C18B H18B 119.3 . . ?
C6B C19B C18B 122.2(2) . . ?
C6B C19B C20B 119.6(2) . . ?
C20B C19B C18B 118.3(2) . . ?
C9B C20B C21B 120.0(2) . . ?
C19B C20B C9B 119.5(2) . . ?
C19B C20B C21B 120.5(2) . . ?
C12B C21B C16B 119.7(2) . . ?
C12B C21B C20B 120.4(2) . . ?
C16B C21B C20B 119.9(2) . . ?
Fe1C C22B H22B 126.5 . . ?
C23B C22B Fe1C 69.87(15) . . ?
C23B C22B H22B 126.0 . . ?
C23B C22B C26B 107.9(2) . . ?
C26B C22B Fe1C 69.15(15) . . ?
C26B C22B H22B 126.0 . . ?
Fe1C C23B H23B 126.8 . . ?
C22B C23B Fe1C 69.48(15) . . ?
C22B C23B H23B 125.8 . . ?
C24B C23B Fe1C 69.50(16) . . ?
C24B C23B C22B 108.4(2) . . ?
C24B C23B H23B 125.8 . . ?
Fe1C C24B H24B 126.6 . . ?
C23B C24B Fe1C 69.99(16) . . ?
C23B C24B H24B 126.0 . . ?
C25B C24B Fe1C 68.97(15) . . ?
C25B C24B C23B 108.0(2) . . ?
C25B C24B H24B 126.0 . . ?
Fe1C C25B H25B 125.8 . . ?
C24B C25B Fe1C 70.30(15) . . ?
C24B C25B H25B 125.7 . . ?
C24B C25B C26B 108.6(2) . . ?
C26B C25B Fe1C 69.80(15) . . ?
C26B C25B H25B 125.7 . . ?
C14B C26B Fe1C 124.22(19) . . ?
C22B C26B Fe1C 69.75(15) . . ?
C22B C26B C14B 126.2(2) . . ?
C25B C26B Fe1C 68.98(14) . . ?
C25B C26B C14B 126.6(2) . . ?
C25B C26B C22B 107.1(2) . . ?
Fe1C C1C H1C 126.3 . . ?
C2C C1C Fe1C 69.72(16) . . ?
C2C C1C H1C 125.7 . . ?
C2C C1C C5C 108.7(2) . . ?
C5C C1C Fe1C 69.91(15) . . ?
C5C C1C H1C 125.7 . . ?
Fe1C C2C H2C 126.4 . . ?
C1C C2C Fe1C 69.66(15) . . ?
C1C C2C H2C 126.0 . . ?
C3C C2C Fe1C 69.55(15) . . ?
C3C C2C C1C 108.0(2) . . ?
C3C C2C H2C 126.0 . . ?
Fe1C C3C H3C 126.4 . . ?
C2C C3C Fe1C 69.81(15) . . ?
C2C C3C H3C 126.0 . . ?
C2C C3C C4C 108.0(2) . . ?
C4C C3C Fe1C 69.38(15) . . ?
C4C C3C H3C 126.0 . . ?
Fe1C C4C H4C 125.8 . . ?
C3C C4C Fe1C 69.86(15) . . ?
C3C C4C H4C 125.7 . . ?
C3C C4C C5C 108.6(2) . . ?
C5C C4C Fe1C 70.17(15) . . ?
C5C C4C H4C 125.7 . . ?
C1C C5C Fe1C 69.21(15) . . ?
C1C C5C C4C 106.7(2) . . ?
C1C C5C C7C 125.9(2) . . ?
C4C C5C Fe1C 68.79(15) . . ?
C4C C5C C7C 127.3(2) . . ?
C7C C5C Fe1C 124.91(19) . . ?
C7C C6C H6C 119.4 . . ?
C19C C6C H6C 119.4 . . ?
C19C C6C C7C 121.1(3) . . ?
C6C C7C C5C 119.7(2) . . ?
C8C C7C C5C 121.5(2) . . ?
C8C C7C C6C 118.8(2) . . ?
C7C C8C H8C 119.0 . . ?
C9C C8C C7C 122.1(2) . . ?
C9C C8C H8C 119.0 . . ?
C8C C9C C10C 123.0(2) . . ?
C8C C9C C20C 118.9(2) . . ?
C20C C9C C10C 118.0(2) . . ?
C9C C10C H10C 119.2 . . ?
C11C C10C C9C 121.6(2) . . ?
C11C C10C H10C 119.2 . . ?
C10C C11C H11C 119.1 . . ?
C10C C11C C12C 121.8(2) . . ?
C12C C11C H11C 119.1 . . ?
C13C C12C C11C 122.9(2) . . ?
C13C C12C C21C 119.1(2) . . ?
C21C C12C C11C 118.0(2) . . ?
C12C C13C H13C 119.1 . . ?
C12C C13C C14C 121.8(2) . . ?
C14C C13C H13C 119.1 . . ?
C13C C14C C26C 121.5(2) . . ?
C15C C14C C13C 118.5(2) . . ?
C15C C14C C26C 119.9(2) . . ?
C14C C15C H15C 119.1 . . ?
C14C C15C C16C 121.7(3) . . ?
C16C C15C H15C 119.1 . . ?
C15C C16C C17C 122.5(2) . . ?
C15C C16C C21C 119.3(2) . . ?
C21C C16C C17C 118.3(2) . . ?
C16C C17C H17C 119.1 . . ?
C18C C17C C16C 121.7(3) . . ?
C18C C17C H17C 119.1 . . ?
C17C C18C H18C 119.4 . . ?
C17C C18C C19C 121.2(3) . . ?
C19C C18C H18C 119.4 . . ?
C6C C19C C18C 122.3(2) . . ?
C6C C19C C20C 119.6(2) . . ?
C20C C19C C18C 118.1(2) . . ?
C19C C20C C9C 119.4(2) . . ?
C21C C20C C9C 120.1(2) . . ?
C21C C20C C19C 120.5(2) . . ?
C12C C21C C20C 120.5(2) . . ?
C16C C21C C12C 119.6(2) . . ?
C16C C21C C20C 120.0(2) . . ?
Fe1A C22C H22C 126.0 . . ?
C23C C22C Fe1A 69.30(16) . . ?
C23C C22C H22C 125.9 . . ?
C23C C22C C26C 108.3(2) . . ?
C26C C22C Fe1A 70.45(15) . . ?
C26C C22C H22C 125.9 . . ?
Fe1A C23C H23C 125.9 . . ?
C22C C23C Fe1A 69.96(16) . . ?
C22C C23C H23C 125.9 . . ?
C24C C23C Fe1A 69.75(16) . . ?
C24C C23C C22C 108.1(2) . . ?
C24C C23C H23C 125.9 . . ?
Fe1A C24C H24C 126.2 . . ?
C23C C24C Fe1A 69.56(16) . . ?
C23C C24C H24C 125.8 . . ?
C25C C24C Fe1A 70.04(15) . . ?
C25C C24C C23C 108.4(2) . . ?
C25C C24C H24C 125.8 . . ?
Fe1A C25C H25C 125.9 . . ?
C24C C25C Fe1A 69.43(15) . . ?
C24C C25C H25C 126.0 . . ?
C24C C25C C26C 108.1(2) . . ?
C26C C25C Fe1A 70.27(15) . . ?
C26C C25C H25C 125.9 . . ?
C14C C26C Fe1A 128.93(19) . . ?
C22C C26C Fe1A 68.84(15) . . ?
C22C C26C C14C 126.4(2) . . ?
C22C C26C C25C 107.0(2) . . ?
C25C C26C Fe1A 68.80(15) . . ?
C25C C26C C14C 126.5(2) . . ?
C1D O1D C4D 102.7(5) . . ?
C4E O1E C1E 115.5(10) . . ?
O1D C1D H1DA 112.7 . . ?
O1D C1D H1DB 112.7 . . ?
O1D C1D C2D 95.3(5) . . ?
H1DA C1D H1DB 110.2 . . ?
C2D C1D H1DA 112.7 . . ?
C2D C1D H1DB 112.7 . . ?
C1D C2D H2DA 110.6 . . ?
C1D C2D H2DB 110.6 . . ?
H2DA C2D H2DB 108.7 . . ?
C3D C2D C1D 105.9(7) . . ?
C3D C2D H2DA 110.6 . . ?
C3D C2D H2DB 110.6 . . ?
C2D C3D H3DA 110.7 . . ?
C2D C3D H3DB 110.7 . . ?
C2D C3D C4D 105.3(8) . . ?
H3DA C3D H3DB 108.8 . . ?
C4D C3D H3DA 110.7 . . ?
C4D C3D H3DB 110.7 . . ?
O1D C4D H4DA 109.4 . . ?
O1D C4D H4DB 109.4 . . ?
C3D C4D O1D 111.0(6) . . ?
C3D C4D H4DA 109.4 . . ?
C3D C4D H4DB 109.4 . . ?
H4DA C4D H4DB 108.0 . . ?
O1E C1E H1EA 112.3 . . ?
O1E C1E H1EB 112.3 . . ?
O1E C1E C2E 97.5(8) . . ?
H1EA C1E H1EB 109.9 . . ?
C2E C1E H1EA 112.3 . . ?
C2E C1E H1EB 112.3 . . ?
C1E C2E H2EA 110.2 . . ?
C1E C2E H2EB 110.2 . . ?
H2EA C2E H2EB 108.5 . . ?
C3E C2E C1E 107.4(10) . . ?
C3E C2E H2EA 110.2 . . ?
C3E C2E H2EB 110.2 . . ?
C2E C3E H3EA 109.1 . . ?
C2E C3E H3EB 109.1 . . ?
C2E C3E C4E 112.5(10) . . ?
H3EA C3E H3EB 107.8 . . ?
C4E C3E H3EA 109.1 . . ?
C4E C3E H3EB 109.1 . . ?
O1E C4E C3E 98.0(9) . . ?
O1E C4E H4EA 112.2 . . ?
O1E C4E H4EB 112.2 . . ?
C3E C4E H4EA 112.2 . . ?
C3E C4E H4EB 112.2 . . ?
H4EA C4E H4EB 109.8 . . ?
C1F O1F C4F 104.3(4) . . ?
C4G O1G C1G 101.0(9) . . ?
O1F C1F H1FA 111.1 . . ?
O1F C1F H1FB 111.1 . . ?
O1F C1F C2F 103.3(5) . . ?
H1FA C1F H1FB 109.1 . . ?
C2F C1F H1FA 111.1 . . ?
C2F C1F H1FB 111.1 . . ?
C1F C2F H2FB 111.2 . . ?
C1F C2F H2FA 111.2 . . ?
H2FB C2F H2FA 109.1 . . ?
C3F C2F C1F 102.7(8) . . ?
C3F C2F H2FB 111.2 . . ?
C3F C2F H2FA 111.2 . . ?
C2F C3F H3FA 110.5 . . ?
C2F C3F H3FB 110.5 . . ?
H3FA C3F H3FB 108.7 . . ?
C4F C3F C2F 106.0(6) . . ?
C4F C3F H3FA 110.5 . . ?
C4F C3F H3FB 110.5 . . ?
O1F C4F H4FA 110.4 . . ?
O1F C4F H4FB 110.4 . . ?
C3F C4F O1F 106.7(6) . . ?
C3F C4F H4FA 110.4 . . ?
C3F C4F H4FB 110.4 . . ?
H4FA C4F H4FB 108.6 . . ?
O1G C1G H1GA 110.8 . . ?
O1G C1G H1GB 110.8 . . ?
H1GA C1G H1GB 108.9 . . ?
C2G C1G O1G 104.7(10) . . ?
C2G C1G H1GA 110.8 . . ?
C2G C1G H1GB 110.8 . . ?
C1G C2G H2GB 110.4 . . ?
C1G C2G H2GA 110.4 . . ?
H2GB C2G H2GA 108.6 . . ?
C3G C2G C1G 106.7(12) . . ?
C3G C2G H2GB 110.4 . . ?
C3G C2G H2GA 110.4 . . ?
C2G C3G H3GA 111.0 . . ?
C2G C3G H3GB 111.0 . . ?
H3GA C3G H3GB 109.0 . . ?
C4G C3G C2G 103.9(15) . . ?
C4G C3G H3GA 111.0 . . ?
C4G C3G H3GB 111.0 . . ?
O1G C4G H4GA 110.7 . . ?
O1G C4G H4GB 110.7 . . ?
C3G C4G O1G 105.2(15) . . ?
C3G C4G H4GA 110.7 . . ?
C3G C4G H4GB 110.7 . . ?
H4GA C4G H4GB 108.8 . . ?
C1H O1H C4H 109.3(10) . . ?
C4I O1I C1I 107.4(4) . . ?
O1H C1H H1HA 110.2 . . ?
O1H C1H H1HB 110.2 . . ?
O1H C1H C2H 107.7(11) . . ?
H1HA C1H H1HB 108.5 . . ?
C2H C1H H1HA 110.2 . . ?
C2H C1H H1HB 110.2 . . ?
C1H C2H H2HA 111.3 . . ?
C1H C2H H2HB 111.3 . . ?
H2HA C2H H2HB 109.2 . . ?
C3H C2H C1H 102.5(11) . . ?
C3H C2H H2HA 111.3 . . ?
C3H C2H H2HB 111.3 . . ?
C2H C3H H3HA 110.4 . . ?
C2H C3H H3HB 110.4 . . ?
H3HA C3H H3HB 108.6 . . ?
C4H C3H C2H 106.5(10) . . ?
C4H C3H H3HA 110.4 . . ?
C4H C3H H3HB 110.4 . . ?
O1H C4H H4HA 110.8 . . ?
O1H C4H H4HB 110.8 . . ?
C3H C4H O1H 104.7(9) . . ?
C3H C4H H4HA 110.8 . . ?
C3H C4H H4HB 110.8 . . ?
H4HA C4H H4HB 108.9 . . ?
O1I C1I H1IA 110.5 . . ?
O1I C1I H1IB 110.5 . . ?
O1I C1I C2I 106.0(4) . . ?
H1IA C1I H1IB 108.7 . . ?
C2I C1I H1IA 110.5 . . ?
C2I C1I H1IB 110.5 . . ?
C1I C2I H2IA 111.4 . . ?
C1I C2I H2IB 111.4 . . ?
C1I C2I C3I 101.7(4) . . ?
H2IA C2I H2IB 109.3 . . ?
C3I C2I H2IA 111.4 . . ?
C3I C2I H2IB 111.4 . . ?
C2I C3I H3IA 110.7 . . ?
C2I C3I H3IB 110.7 . . ?
H3IA C3I H3IB 108.8 . . ?
C4I C3I C2I 105.2(4) . . ?
C4I C3I H3IA 110.7 . . ?
C4I C3I H3IB 110.7 . . ?
O1I C4I C3I 110.0(5) . . ?
O1I C4I H4IA 109.7 . . ?
O1I C4I H4IB 109.7 . . ?
C3I C4I H4IA 109.7 . . ?
C3I C4I H4IB 109.7 . . ?
H4IA C4I H4IB 108.2 . . ?
C4K O1K C1K 108.7(3) . . ?
H3JA C3J H3JB 109.4 . . ?
C2K C3J H3JA 111.6 . . ?
C2K C3J H3JB 111.6 . . ?
C4K C3J H3JA 111.6 . . ?
C4K C3J H3JB 111.6 . . ?
C4K C3J C2K 100.9(4) . . ?
O1K C1K H1KA 110.5 . . ?
O1K C1K H1KB 110.5 . . ?
O1K C1K C2K 106.3(3) . . ?
H1KA C1K H1KB 108.7 . . ?
C2K C1K H1KA 110.5 . . ?
C2K C1K H1KB 110.5 . . ?
C3J C2K H2KA 111.8 . . ?
C3J C2K H2KB 111.8 . . ?
C1K C2K C3J 99.8(4) . . ?
C1K C2K H2KA 111.8 . . ?
C1K C2K H2KB 111.8 . . ?
C1K C2K H2KC 110.0 . . ?
C1K C2K H2KD 110.0 . . ?
C1K C2K C3K 108.5(8) . . ?
H2KA C2K H2KB 109.5 . . ?
H2KC C2K H2KD 108.4 . . ?
C3K C2K H2KC 110.0 . . ?
C3K C2K H2KD 110.0 . . ?
C2K C3K H3KA 111.5 . . ?
C2K C3K H3KB 111.5 . . ?
H3KA C3K H3KB 109.4 . . ?
C4K C3K C2K 101.1(11) . . ?
C4K C3K H3KA 111.5 . . ?
C4K C3K H3KB 111.5 . . ?
O1K C4K C3J 106.0(4) . . ?
O1K C4K C3K 112.6(8) . . ?
O1K C4K H4KA 110.5 . . ?
O1K C4K H4KB 110.5 . . ?
O1K C4K H4KC 109.1 . . ?
O1K C4K H4KD 109.1 . . ?
C3J C4K H4KA 110.5 . . ?
C3J C4K H4KB 110.5 . . ?
C3K C4K H4KC 109.1 . . ?
C3K C4K H4KD 109.1 . . ?
H4KA C4K H4KB 108.7 . . ?
H4KC C4K H4KD 107.8 . . ?
C4L O1L C1L 109.9(10) . . ?
C4M O1M C1M 108.6(6) . . ?
O1L C1L H1LA 109.5 . . ?
O1L C1L H1LB 109.5 . . ?
O1L C1L C2L 110.7(10) . . ?
H1LA C1L H1LB 108.1 . . ?
C2L C1L H1LA 109.5 . . ?
C2L C1L H1LB 109.5 . . ?
C1L C2L H2LB 111.1 . . ?
C1L C2L H2LA 111.1 . . ?
C1L C2L C3L 103.4(10) . . ?
H2LB C2L H2LA 109.1 . . ?
C3L C2L H2LB 111.1 . . ?
C3L C2L H2LA 111.1 . . ?
C2L C3L H3LB 110.3 . . ?
C2L C3L H3LA 110.3 . . ?
H3LB C3L H3LA 108.6 . . ?
C4L C3L C2L 107.0(9) . . ?
C4L C3L H3LB 110.3 . . ?
C4L C3L H3LA 110.3 . . ?
O1L C4L C3L 109.0(9) . . ?
O1L C4L H4LB 109.9 . . ?
O1L C4L H4LA 109.9 . . ?
C3L C4L H4LB 109.9 . . ?
C3L C4L H4LA 109.9 . . ?
H4LB C4L H4LA 108.3 . . ?
O1M C1M H1MA 110.1 . . ?
O1M C1M H1MB 110.1 . . ?
H1MA C1M H1MB 108.4 . . ?
C2M C1M O1M 108.2(7) . . ?
C2M C1M H1MA 110.1 . . ?
C2M C1M H1MB 110.1 . . ?
C1M C2M H2MB 111.1 . . ?
C1M C2M H2MA 111.1 . . ?
C1M C2M C3M 103.5(7) . . ?
H2MB C2M H2MA 109.0 . . ?
C3M C2M H2MB 111.1 . . ?
C3M C2M H2MA 111.1 . . ?
C2M C3M H3MB 111.3 . . ?
C2M C3M H3MA 111.3 . . ?
H3MB C3M H3MA 109.2 . . ?
C4M C3M C2M 102.3(6) . . ?
C4M C3M H3MB 111.3 . . ?
C4M C3M H3MA 111.3 . . ?
O1M C4M C3M 103.5(7) . . ?
O1M C4M H4MB 111.1 . . ?
O1M C4M H4MA 111.1 . . ?
C3M C4M H4MB 111.1 . . ?
C3M C4M H4MA 111.1 . . ?
H4MB C4M H4MA 109.0 . . ?

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
Fe1A C1A C2A C3A 59.2(2) . . . . ?
Fe1A C1A C5A C4A -58.81(18) . . . . ?
Fe1A C1A C5A C7A 124.9(3) . . . . ?
Fe1A C2A C3A C4A 59.25(19) . . . . ?
Fe1A C3A C4A C5A 59.66(18) . . . . ?
Fe1A C4A C5A C1A 58.91(19) . . . . ?
Fe1A C4A C5A C7A -124.7(3) . . . . ?
Fe1A C5A C7A C6A -102.6(3) . . . . ?
Fe1A C5A C7A C8A 81.1(3) . . . . ?
Fe1A C22C C23C C24C -59.5(2) . . . . ?
Fe1A C22C C26C C14C -123.5(3) . . . . ?
Fe1A C22C C26C C25C 58.39(18) . . . . ?
Fe1A C23C C24C C25C -59.4(2) . . . . ?
Fe1A C24C C25C C26C -59.86(19) . . . . ?
Fe1A C25C C26C C14C 123.5(3) . . . . ?
Fe1A C25C C26C C22C -58.42(18) . . . . ?
Fe1B C22A C23A C24A -59.00(18) . . . . ?
Fe1B C22A C26A C14A -121.4(3) . . . . ?
Fe1B C22A C26A C25A 58.65(17) . . . . ?
Fe1B C23A C24A C25A -59.33(18) . . . . ?
Fe1B C24A C25A C26A -60.13(18) . . . . ?
Fe1B C25A C26A C14A 121.0(3) . . . . ?
Fe1B C25A C26A C22A -59.05(18) . . . . ?
Fe1B C1B C2B C3B -59.62(18) . . . . ?
Fe1B C1B C5B C4B 58.49(17) . . . . ?
Fe1B C1B C5B C7B -125.9(3) . . . . ?
Fe1B C2B C3B C4B -58.88(19) . . . . ?
Fe1B C3B C4B C5B -60.14(18) . . . . ?
Fe1B C4B C5B C1B -58.32(17) . . . . ?
Fe1B C4B C5B C7B 126.0(3) . . . . ?
Fe1B C5B C7B C6B 91.6(3) . . . . ?
Fe1B C5B C7B C8B -92.4(3) . . . . ?
Fe1C C22B C23B C24B -58.75(19) . . . . ?
Fe1C C22B C26B C14B -118.2(3) . . . . ?
Fe1C C22B C26B C25B 59.10(18) . . . . ?
Fe1C C23B C24B C25B -58.70(19) . . . . ?
Fe1C C24B C25B C26B -59.51(18) . . . . ?
Fe1C C25B C26B C14B 117.7(3) . . . . ?
Fe1C C25B C26B C22B -59.59(18) . . . . ?
Fe1C C1C C2C C3C 59.17(19) . . . . ?
Fe1C C1C C5C C4C -58.82(18) . . . . ?
Fe1C C1C C5C C7C 118.7(3) . . . . ?
Fe1C C2C C3C C4C 59.05(19) . . . . ?
Fe1C C3C C4C C5C 59.70(19) . . . . ?
Fe1C C4C C5C C1C 59.08(18) . . . . ?
Fe1C C4C C5C C7C -118.4(3) . . . . ?
Fe1C C5C C7C C6C 110.8(3) . . . . ?
Fe1C C5C C7C C8C -68.3(3) . . . . ?
C1A C2A C3A Fe1A -59.3(2) . . . . ?
C1A C2A C3A C4A -0.1(3) . . . . ?
C1A C5A C7A C6A 164.9(3) . . . . ?
C1A C5A C7A C8A -11.5(4) . . . . ?
C2A C1A C5A Fe1A 59.27(19) . . . . ?
C2A C1A C5A C4A 0.5(3) . . . . ?
C2A C1A C5A C7A -175.9(2) . . . . ?
C2A C3A C4A Fe1A -59.3(2) . . . . ?
C2A C3A C4A C5A 0.4(3) . . . . ?
C3A C4A C5A Fe1A -59.41(19) . . . . ?
C3A C4A C5A C1A -0.5(3) . . . . ?
C3A C4A C5A C7A 175.8(2) . . . . ?
C4A C5A C7A C6A -10.8(4) . . . . ?
C4A C5A C7A C8A 172.9(3) . . . . ?
C5A C1A C2A Fe1A -59.46(19) . . . . ?
C5A C1A C2A C3A -0.2(3) . . . . ?
C5A C7A C8A C9A 175.4(2) . . . . ?
C6A C7A C8A C9A -1.0(4) . . . . ?
C6A C19A C20A C9A -1.1(4) . . . . ?
C6A C19A C20A C21A 179.7(2) . . . . ?
C7A C6A C19A C18A -178.8(3) . . . . ?
C7A C6A C19A C20A 1.0(4) . . . . ?
C7A C8A C9A C10A -178.1(3) . . . . ?
C7A C8A C9A C20A 0.8(4) . . . . ?
C8A C9A C10A C11A 179.3(3) . . . . ?
C8A C9A C20A C19A 0.2(4) . . . . ?
C8A C9A C20A C21A 179.5(2) . . . . ?
C9A C10A C11A C12A 1.3(4) . . . . ?
C9A C20A C21A C12A 1.0(4) . . . . ?
C9A C20A C21A C16A -178.3(2) . . . . ?
C10A C9A C20A C19A 179.2(2) . . . . ?
C10A C9A C20A C21A -1.6(4) . . . . ?
C10A C11A C12A C13A 177.5(3) . . . . ?
C10A C11A C12A C21A -1.8(4) . . . . ?
C11A C12A C13A C14A -179.2(3) . . . . ?
C11A C12A C21A C16A 180.0(2) . . . . ?
C11A C12A C21A C20A 0.6(4) . . . . ?
C12A C13A C14A C15A -0.5(4) . . . . ?
C12A C13A C14A C26A -179.4(2) . . . . ?
C13A C12A C21A C16A 0.6(4) . . . . ?
C13A C12A C21A C20A -178.7(2) . . . . ?
C13A C14A C15A C16A 0.3(4) . . . . ?
C13A C14A C26A Fe1B -104.8(3) . . . . ?
C13A C14A C26A C22A -14.1(4) . . . . ?
C13A C14A C26A C25A 165.8(3) . . . . ?
C14A C15A C16A C17A 179.5(3) . . . . ?
C14A C15A C16A C21A 0.4(4) . . . . ?
C15A C14A C26A Fe1B 76.4(3) . . . . ?
C15A C14A C26A C22A 167.1(3) . . . . ?
C15A C14A C26A C25A -13.0(4) . . . . ?
C15A C16A C17A C18A -179.1(3) . . . . ?
C15A C16A C21A C12A -0.9(4) . . . . ?
C15A C16A C21A C20A 178.4(2) . . . . ?
C16A C17A C18A C19A 0.3(4) . . . . ?
C17A C16A C21A C12A 180.0(2) . . . . ?
C17A C16A C21A C20A -0.7(4) . . . . ?
C17A C18A C19A C6A 179.7(3) . . . . ?
C17A C18A C19A C20A -0.1(4) . . . . ?
C18A C19A C20A C9A 178.7(2) . . . . ?
C18A C19A C20A C21A -0.6(4) . . . . ?
C19A C6A C7A C5A -176.4(2) . . . . ?
C19A C6A C7A C8A 0.1(4) . . . . ?
C19A C20A C21A C12A -179.7(2) . . . . ?
C19A C20A C21A C16A 0.9(4) . . . . ?
C20A C9A C10A C11A 0.4(4) . . . . ?
C21A C12A C13A C14A 0.1(4) . . . . ?
C21A C16A C17A C18A 0.1(4) . . . . ?
C22A C23A C24A Fe1B 59.20(18) . . . . ?
C22A C23A C24A C25A -0.1(3) . . . . ?
C23A C22A C26A Fe1B -59.44(18) . . . . ?
C23A C22A C26A C14A 179.1(2) . . . . ?
C23A C22A C26A C25A -0.8(3) . . . . ?
C23A C24A C25A Fe1B 59.76(18) . . . . ?
C23A C24A C25A C26A -0.4(3) . . . . ?
C24A C25A C26A Fe1B 59.76(18) . . . . ?
C24A C25A C26A C14A -179.2(2) . . . . ?
C24A C25A C26A C22A 0.7(3) . . . . ?
C26A C14A C15A C16A 179.1(2) . . . . ?
C26A C22A C23A Fe1B 59.57(18) . . . . ?
C26A C22A C23A C24A 0.6(3) . . . . ?
C1B C2B C3B Fe1B 59.20(18) . . . . ?
C1B C2B C3B C4B 0.3(3) . . . . ?
C1B C5B C7B C6B -175.7(3) . . . . ?
C1B C5B C7B C8B 0.3(4) . . . . ?
C2B C1B C5B Fe1B -60.00(18) . . . . ?
C2B C1B C5B C4B -1.5(3) . . . . ?
C2B C1B C5B C7B 174.1(2) . . . . ?
C2B C3B C4B Fe1B 58.86(19) . . . . ?
C2B C3B C4B C5B -1.3(3) . . . . ?
C3B C4B C5B Fe1B 60.03(18) . . . . ?
C3B C4B C5B C1B 1.7(3) . . . . ?
C3B C4B C5B C7B -174.0(2) . . . . ?
C4B C5B C7B C6B -0.8(4) . . . . ?
C4B C5B C7B C8B 175.1(3) . . . . ?
C5B C1B C2B Fe1B 60.38(18) . . . . ?
C5B C1B C2B C3B 0.8(3) . . . . ?
C5B C7B C8B C9B -175.9(2) . . . . ?
C6B C7B C8B C9B 0.2(4) . . . . ?
C6B C19B C20B C9B -0.2(4) . . . . ?
C6B C19B C20B C21B -179.0(2) . . . . ?
C7B C6B C19B C18B -178.8(2) . . . . ?
C7B C6B C19B C20B 0.1(4) . . . . ?
C7B C8B C9B C10B 179.2(3) . . . . ?
C7B C8B C9B C20B -0.4(4) . . . . ?
C8B C9B C10B C11B 180.0(3) . . . . ?
C8B C9B C20B C19B 0.4(4) . . . . ?
C8B C9B C20B C21B 179.2(2) . . . . ?
C9B C10B C11B C12B 0.4(4) . . . . ?
C9B C20B C21B C12B 1.3(4) . . . . ?
C9B C20B C21B C16B -178.8(2) . . . . ?
C10B C9B C20B C19B -179.2(2) . . . . ?
C10B C9B C20B C21B -0.4(4) . . . . ?
C10B C11B C12B C13B 179.8(3) . . . . ?
C10B C11B C12B C21B 0.4(4) . . . . ?
C11B C12B C13B C14B -178.4(3) . . . . ?
C11B C12B C21B C16B 178.8(3) . . . . ?
C11B C12B C21B C20B -1.3(4) . . . . ?
C12B C13B C14B C15B -0.4(4) . . . . ?
C12B C13B C14B C26B 179.1(2) . . . . ?
C13B C12B C21B C16B -0.6(4) . . . . ?
C13B C12B C21B C20B 179.3(2) . . . . ?
C13B C14B C15B C16B -0.4(4) . . . . ?
C13B C14B C26B Fe1C -104.9(3) . . . . ?
C13B C14B C26B C22B -16.1(4) . . . . ?
C13B C14B C26B C25B 167.1(3) . . . . ?
C14B C15B C16B C17B -179.9(3) . . . . ?
C14B C15B C16B C21B 0.8(4) . . . . ?
C15B C14B C26B Fe1C 74.6(3) . . . . ?
C15B C14B C26B C22B 163.4(3) . . . . ?
C15B C14B C26B C25B -13.4(4) . . . . ?
C15B C16B C17B C18B 179.9(3) . . . . ?
C15B C16B C21B C12B -0.2(4) . . . . ?
C15B C16B C21B C20B 179.8(2) . . . . ?
C16B C17B C18B C19B 0.6(4) . . . . ?
C17B C16B C21B C12B -179.6(2) . . . . ?
C17B C16B C21B C20B 0.5(4) . . . . ?
C17B C18B C19B C6B 178.8(3) . . . . ?
C17B C18B C19B C20B -0.1(4) . . . . ?
C18B C19B C20B C9B 178.7(2) . . . . ?
C18B C19B C20B C21B -0.1(4) . . . . ?
C19B C6B C7B C5B 176.0(2) . . . . ?
C19B C6B C7B C8B -0.1(4) . . . . ?
C19B C20B C21B C12B -180.0(2) . . . . ?
C19B C20B C21B C16B 0.0(4) . . . . ?
C20B C9B C10B C11B -0.4(4) . . . . ?
C21B C12B C13B C14B 0.9(4) . . . . ?
C21B C16B C17B C18B -0.7(4) . . . . ?
C22B C23B C24B Fe1C 58.75(19) . . . . ?
C22B C23B C24B C25B 0.0(3) . . . . ?
C23B C22B C26B Fe1C -59.30(19) . . . . ?
C23B C22B C26B C14B -177.5(2) . . . . ?
C23B C22B C26B C25B -0.2(3) . . . . ?
C23B C24B C25B Fe1C 59.34(19) . . . . ?
C23B C24B C25B C26B -0.2(3) . . . . ?
C24B C25B C26B Fe1C 59.82(19) . . . . ?
C24B C25B C26B C14B 177.5(3) . . . . ?
C24B C25B C26B C22B 0.2(3) . . . . ?
C26B C14B C15B C16B -179.9(2) . . . . ?
C26B C22B C23B Fe1C 58.85(19) . . . . ?
C26B C22B C23B C24B 0.1(3) . . . . ?
C1C C2C C3C Fe1C -59.24(19) . . . . ?
C1C C2C C3C C4C -0.2(3) . . . . ?
C1C C5C C7C C6C 22.4(4) . . . . ?
C1C C5C C7C C8C -156.7(3) . . . . ?
C2C C1C C5C Fe1C 59.13(19) . . . . ?
C2C C1C C5C C4C 0.3(3) . . . . ?
C2C C1C C5C C7C 177.9(3) . . . . ?
C2C C3C C4C Fe1C -59.32(19) . . . . ?
C2C C3C C4C C5C 0.4(3) . . . . ?
C3C C4C C5C Fe1C -59.51(19) . . . . ?
C3C C4C C5C C1C -0.4(3) . . . . ?
C3C C4C C5C C7C -177.9(3) . . . . ?
C4C C5C C7C C6C -160.5(3) . . . . ?
C4C C5C C7C C8C 20.4(4) . . . . ?
C5C C1C C2C Fe1C -59.25(19) . . . . ?
C5C C1C C2C C3C -0.1(3) . . . . ?
C5C C7C C8C C9C 176.7(2) . . . . ?
C6C C7C C8C C9C -2.4(4) . . . . ?
C6C C19C C20C C9C -2.9(4) . . . . ?
C6C C19C C20C C21C 176.9(3) . . . . ?
C7C C6C C19C C18C 179.7(3) . . . . ?
C7C C6C C19C C20C 0.0(4) . . . . ?
C7C C8C C9C C10C 179.5(2) . . . . ?
C7C C8C C9C C20C -0.4(4) . . . . ?
C8C C9C C10C C11C 177.9(2) . . . . ?
C8C C9C C20C C19C 3.0(4) . . . . ?
C8C C9C C20C C21C -176.7(2) . . . . ?
C9C C10C C11C C12C -1.1(4) . . . . ?
C9C C20C C21C C12C -1.4(4) . . . . ?
C9C C20C C21C C16C 178.8(2) . . . . ?
C10C C9C C20C C19C -176.9(2) . . . . ?
C10C C9C C20C C21C 3.4(4) . . . . ?
C10C C11C C12C C13C -176.5(2) . . . . ?
C10C C11C C12C C21C 3.1(4) . . . . ?
C11C C12C C13C C14C 179.5(2) . . . . ?
C11C C12C C21C C16C 178.0(2) . . . . ?
C11C C12C C21C C20C -1.8(4) . . . . ?
C12C C13C C14C C15C 1.9(4) . . . . ?
C12C C13C C14C C26C 178.9(2) . . . . ?
C13C C12C C21C C16C -2.3(4) . . . . ?
C13C C12C C21C C20C 177.9(2) . . . . ?
C13C C14C C15C C16C -1.1(4) . . . . ?
C13C C14C C26C Fe1A 72.2(3) . . . . ?
C13C C14C C26C C22C 163.3(3) . . . . ?
C13C C14C C26C C25C -18.9(4) . . . . ?
C14C C15C C16C C17C 177.9(3) . . . . ?
C14C C15C C16C C21C -1.5(4) . . . . ?
C15C C14C C26C Fe1A -110.8(3) . . . . ?
C15C C14C C26C C22C -19.7(4) . . . . ?
C15C C14C C26C C25C 158.0(3) . . . . ?
C15C C16C C17C C18C 178.2(3) . . . . ?
C15C C16C C21C C12C 3.2(4) . . . . ?
C15C C16C C21C C20C -177.0(2) . . . . ?
C16C C17C C18C C19C -1.5(5) . . . . ?
C17C C16C C21C C12C -176.3(2) . . . . ?
C17C C16C C21C C20C 3.6(4) . . . . ?
C17C C18C C19C C6C -175.6(3) . . . . ?
C17C C18C C19C C20C 4.1(4) . . . . ?
C18C C19C C20C C9C 177.4(2) . . . . ?
C18C C19C C20C C21C -2.8(4) . . . . ?
C19C C6C C7C C5C -176.5(3) . . . . ?
C19C C6C C7C C8C 2.6(4) . . . . ?
C19C C20C C21C C12C 178.9(2) . . . . ?
C19C C20C C21C C16C -0.9(4) . . . . ?
C20C C9C C10C C11C -2.2(4) . . . . ?
C21C C12C C13C C14C -0.2(4) . . . . ?
C21C C16C C17C C18C -2.4(4) . . . . ?
C22C C23C C24C Fe1A 59.7(2) . . . . ?
C22C C23C C24C C25C 0.2(3) . . . . ?
C23C C22C C26C Fe1A -59.17(19) . . . . ?
C23C C22C C26C C14C 177.3(3) . . . . ?
C23C C22C C26C C25C -0.8(3) . . . . ?
C23C C24C C25C Fe1A 59.1(2) . . . . ?
C23C C24C C25C C26C -0.7(3) . . . . ?
C24C C25C C26C Fe1A 59.34(19) . . . . ?
C24C C25C C26C C14C -177.2(3) . . . . ?
C24C C25C C26C C22C 0.9(3) . . . . ?
C26C C14C C15C C16C -178.1(2) . . . . ?
C26C C22C C23C Fe1A 59.89(19) . . . . ?
C26C C22C C23C C24C 0.3(3) . . . . ?
O1D C1D C2D C3D -45.6(8) . . . . ?
O1E C1E C2E C3E 1.4(14) . . . . ?
C1D O1D C4D C3D -17.1(8) . . . . ?
C1D C2D C3D C4D 36.1(9) . . . . ?
C2D C3D C4D O1D -14.2(10) . . . . ?
C4D O1D C1D C2D 32.7(6) . . . . ?
C1E O1E C4E C3E -29.2(14) . . . . ?
C1E C2E C3E C4E -19.9(15) . . . . ?
C2E C3E C4E O1E 29.3(14) . . . . ?
C4E O1E C1E C2E 18.4(14) . . . . ?
O1F C1F C2F C3F 41.4(11) . . . . ?
O1G C1G C2G C3G 4(3) . . . . ?
C1F O1F C4F C3F 8.2(12) . . . . ?
C1F C2F C3F C4F -36.5(17) . . . . ?
C2F C3F C4F O1F 17.7(18) . . . . ?
C4F O1F C1F C2F -30.3(7) . . . . ?
C1G O1G C4G C3G -40(2) . . . . ?
C1G C2G C3G C4G -28(4) . . . . ?
C2G C3G C4G O1G 44(3) . . . . ?
C4G O1G C1G C2G 21.4(19) . . . . ?
O1H C1H C2H C3H 22(2) . . . . ?
O1I C1I C2I C3I -25.6(6) . . . . ?
C1H O1H C4H C3H -13.9(18) . . . . ?
C1H C2H C3H C4H -30.7(19) . . . . ?
C2H C3H C4H O1H 27.9(18) . . . . ?
C4H O1H C1H C2H -5.4(19) . . . . ?
C1I O1I C4I C3I -26.0(7) . . . . ?
C1I C2I C3I C4I 10.4(6) . . . . ?
C2I C3I C4I O1I 8.5(7) . . . . ?
C4I O1I C1I C2I 32.4(6) . . . . ?
O1K C1K C2K C3J 35.7(6) . . . . ?
O1K C1K C2K C3K 16(3) . . . . ?
C1K O1K C4K C3J -12.0(7) . . . . ?
C1K O1K C4K C3K 10(3) . . . . ?
C1K C2K C3K C4K -10(4) . . . . ?
C2K C3J C4K O1K 33.6(9) . . . . ?
C2K C3K C4K O1K 0(4) . . . . ?
C4K O1K C1K C2K -15.9(4) . . . . ?
C4K C3J C2K C1K -41.5(9) . . . . ?
O1L C1L C2L C3L 1.7(17) . . . . ?
O1M C1M C2M C3M 18.7(11) . . . . ?
C1L O1L C4L C3L 1(2) . . . . ?
C1L C2L C3L C4L -1.2(17) . . . . ?
C2L C3L C4L O1L 0(2) . . . . ?
C4L O1L C1L C2L -2(2) . . . . ?
C1M O1M C4M C3M -26.0(10) . . . . ?
C1M C2M C3M C4M -33.9(11) . . . . ?
C2M C3M C4M O1M 36.3(10) . . . . ?
C4M O1M C1M C2M 4.1(11) . . . . ?



